REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3owa_1_C DATA FIRST_RESID 8 DATA SEQUENCE AVKGGSFLVD EITIDQVFTP EDFSSEHKXI AKTTEDFIVN EVLPELEYLE DATA SEQUENCE QHEFDRSVRL LKEAGELGLL GADVPEEYGG IGLDKVSSAL IAEKFSRAGG DATA SEQUENCE FAITHGAHVG IGSLPIVLFG NEEQKKKYLP LLATGEKLAA YALTEPGSGS DATA SEQUENCE DALGAKTTAR LNAEGTHYVL NGEKQWITNS AFADVFIVYA KIDGEHFSAF DATA SEQUENCE IVEKDYAGVS TSPEEKKXGI KCSSTRTLIL EDALVPKENL LGEIGKGHII DATA SEQUENCE AFNILNIGRY KLGVGTVGSA KRAVEISAQY ANQRQQFKQP IARFPLIQEK DATA SEQUENCE LANXAAKTYA AESSVYRTVG LFESRXSTLS EEEVKDGKAV AASIAEYAIE DATA SEQUENCE CSLNKVFGSE VLDYTVDEGV QIHGGYGFXA EYEIERXYRD SRINRIFEGT DATA SEQUENCE NEINRLIVPG TFLRKAXKGE LPLLQKAQKL QEELXXXXPE EVGDEPLALQ DATA SEQUENCE KYLVNNAKKI GLXVAGLAAQ KYGKALDKEQ EILVNIADIV SNLYAXESAV DATA SEQUENCE LRTEKAIKTT GLEKNKQKVL YTEVFCQEAF NEIEAHAKET LIAVENGDXL DATA SEQUENCE RXXLSSLRKL TRHTPLNVIP KKREIAAKIL EDERYTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.658 177.584 0.124 0.000 1.274 8 A CA 0.000 52.103 52.037 0.110 0.000 0.836 8 A CB 0.000 19.049 19.000 0.081 0.000 0.831 9 V N 1.557 121.573 119.914 0.171 0.000 2.540 9 V HA 0.387 4.510 4.120 0.004 0.000 0.302 9 V C 0.259 176.506 176.094 0.254 0.000 1.035 9 V CA -0.702 61.709 62.300 0.185 0.000 0.873 9 V CB 2.059 33.991 31.823 0.181 0.000 0.992 9 V HN 0.689 nan 8.190 nan 0.000 0.428 10 K N 2.483 122.983 120.400 0.167 0.000 2.355 10 K HA 0.414 4.737 4.320 0.004 0.000 0.270 10 K C 0.729 177.421 176.600 0.155 0.000 1.003 10 K CA 0.229 56.574 56.287 0.097 0.000 0.957 10 K CB 0.532 33.050 32.500 0.030 0.000 0.939 10 K HN 0.910 nan 8.250 nan 0.000 0.482 11 G N 0.320 109.091 108.800 -0.049 0.000 2.340 11 G HA2 0.336 4.298 3.960 0.004 0.000 0.245 11 G HA3 0.336 4.298 3.960 0.004 0.000 0.245 11 G C 0.925 175.815 174.900 -0.016 0.000 1.294 11 G CA 0.144 45.239 45.100 -0.009 0.000 0.896 11 G HN 0.760 nan 8.290 nan 0.000 0.522 12 G N 1.173 110.010 108.800 0.061 0.000 2.234 12 G HA2 -0.315 3.647 3.960 0.004 0.000 0.260 12 G HA3 -0.315 3.647 3.960 0.004 0.000 0.260 12 G C 1.801 176.656 174.900 -0.075 0.000 0.987 12 G CA 1.188 46.211 45.100 -0.128 0.000 0.625 12 G HN 1.888 nan 8.290 nan 0.000 0.532 13 S N 0.681 116.419 115.700 0.064 0.000 2.447 13 S HA 0.061 4.533 4.470 0.004 0.000 0.233 13 S C 2.116 176.756 174.600 0.066 0.000 1.006 13 S CA 1.607 59.844 58.200 0.062 0.000 0.957 13 S CB -0.721 62.542 63.200 0.105 0.000 0.773 13 S HN 1.424 nan 8.310 nan 0.000 0.507 14 F N 1.543 121.588 119.950 0.159 0.000 2.250 14 F HA 0.049 4.578 4.527 0.004 0.000 0.301 14 F C 1.777 177.661 175.800 0.140 0.000 1.077 14 F CA 0.634 58.730 58.000 0.160 0.000 1.348 14 F CB -0.762 38.373 39.000 0.225 0.000 1.040 14 F HN 0.270 nan 8.300 nan 0.000 0.509 15 L N 1.543 122.411 121.223 -0.592 0.000 2.141 15 L HA -0.010 4.333 4.340 0.004 0.000 0.209 15 L C 1.899 178.679 176.870 -0.150 0.000 1.094 15 L CA 1.709 56.315 54.840 -0.390 0.000 0.763 15 L CB -0.385 41.326 42.059 -0.579 0.000 0.908 15 L HN 0.266 nan 8.230 nan 0.000 0.437 16 V N -5.650 114.207 119.914 -0.095 0.000 3.502 16 V HA 0.420 4.543 4.120 0.004 0.000 0.288 16 V C -0.139 175.957 176.094 0.003 0.000 1.461 16 V CA -0.413 61.859 62.300 -0.047 0.000 1.029 16 V CB 0.086 31.877 31.823 -0.055 0.000 0.843 16 V HN 0.129 nan 8.190 nan 0.000 0.438 17 D N 1.094 121.516 120.400 0.036 0.000 2.350 17 D HA 0.401 5.043 4.640 0.004 0.000 0.238 17 D C -0.625 175.723 176.300 0.080 0.000 0.989 17 D CA -0.368 53.667 54.000 0.058 0.000 0.921 17 D CB 2.222 43.066 40.800 0.072 0.000 1.297 17 D HN 0.373 nan 8.370 nan 0.000 0.490 18 E N 1.154 121.396 120.200 0.069 0.000 2.344 18 E HA 0.156 4.509 4.350 0.004 0.000 0.270 18 E C -0.541 176.112 176.600 0.088 0.000 1.021 18 E CA -0.292 56.152 56.400 0.073 0.000 0.887 18 E CB 0.511 30.244 29.700 0.056 0.000 0.997 18 E HN 0.233 nan 8.360 nan 0.000 0.429 19 I N 4.183 124.813 120.570 0.099 0.000 2.404 19 I HA 0.161 4.334 4.170 0.004 0.000 0.293 19 I C 0.624 176.783 176.117 0.070 0.000 0.992 19 I CA -0.561 60.799 61.300 0.099 0.000 1.149 19 I CB 1.168 39.248 38.000 0.132 0.000 1.315 19 I HN 0.535 nan 8.210 nan 0.000 0.446 20 T N 2.338 116.928 114.554 0.060 0.000 2.944 20 T HA 0.500 4.852 4.350 0.004 0.000 0.284 20 T C 1.606 176.327 174.700 0.035 0.000 1.010 20 T CA -0.803 61.324 62.100 0.044 0.000 1.025 20 T CB 1.605 70.498 68.868 0.042 0.000 1.079 20 T HN 0.553 nan 8.240 nan 0.000 0.516 21 I N -1.374 119.210 120.570 0.023 0.000 2.399 21 I HA -0.097 4.076 4.170 0.004 0.000 0.254 21 I C 1.752 177.878 176.117 0.015 0.000 1.146 21 I CA 1.783 63.089 61.300 0.010 0.000 1.412 21 I CB -0.655 37.347 38.000 0.003 0.000 1.076 21 I HN 0.678 nan 8.210 nan 0.000 0.432 22 D N 0.616 121.033 120.400 0.028 0.000 2.312 22 D HA -0.116 4.527 4.640 0.004 0.000 0.211 22 D C 1.944 178.276 176.300 0.053 0.000 0.964 22 D CA 0.781 54.803 54.000 0.038 0.000 0.877 22 D CB 0.088 40.911 40.800 0.038 0.000 0.924 22 D HN 0.546 nan 8.370 nan 0.000 0.515 23 Q N -0.221 119.612 119.800 0.055 0.000 2.247 23 Q HA 0.143 4.485 4.340 0.004 0.000 0.204 23 Q C -0.339 175.703 176.000 0.070 0.000 0.872 23 Q CA -0.165 55.680 55.803 0.069 0.000 0.951 23 Q CB 1.506 30.291 28.738 0.077 0.000 1.099 23 Q HN 0.198 nan 8.270 nan 0.000 0.501 24 V N -2.374 117.574 119.914 0.055 0.000 2.628 24 V HA 0.573 4.695 4.120 0.004 0.000 0.306 24 V C -0.848 175.300 176.094 0.090 0.000 1.045 24 V CA -1.193 61.136 62.300 0.049 0.000 0.905 24 V CB 1.374 33.187 31.823 -0.015 0.000 0.997 24 V HN 0.038 nan 8.190 nan 0.000 0.436 25 F N 2.714 122.645 119.950 -0.031 0.000 2.385 25 F HA 0.787 5.316 4.527 0.004 0.000 0.336 25 F C 0.333 176.104 175.800 -0.048 0.000 1.100 25 F CA 0.378 58.367 58.000 -0.018 0.000 1.116 25 F CB 1.771 40.782 39.000 0.018 0.000 1.166 25 F HN 0.793 nan 8.300 nan 0.000 0.511 26 T N 6.908 120.949 114.554 -0.855 0.000 2.903 26 T HA 0.300 4.652 4.350 0.004 0.000 0.299 26 T C -2.146 171.895 174.700 -1.100 0.000 1.093 26 T CA -1.328 60.368 62.100 -0.672 0.000 1.002 26 T CB 2.167 70.767 68.868 -0.447 0.000 1.127 26 T HN 0.314 nan 8.240 nan 0.000 0.488 27 P HA -0.036 nan 4.420 nan 0.000 0.221 27 P C 0.834 177.385 177.300 -1.248 0.000 1.145 27 P CA 0.874 62.933 63.100 -1.735 0.000 0.795 27 P CB 0.275 31.338 31.700 -1.061 0.000 0.775 28 E N -0.752 119.043 120.200 -0.676 0.000 2.338 28 E HA -0.122 4.230 4.350 0.004 0.000 0.197 28 E C 1.287 177.683 176.600 -0.340 0.000 1.007 28 E CA 0.819 56.989 56.400 -0.384 0.000 0.849 28 E CB -0.787 28.775 29.700 -0.231 0.000 0.774 28 E HN 0.317 nan 8.360 nan 0.000 0.506 29 D N -0.345 119.738 120.400 -0.528 0.000 2.355 29 D HA -0.040 4.602 4.640 0.004 0.000 0.218 29 D C -0.021 176.305 176.300 0.043 0.000 1.004 29 D CA 0.104 53.907 54.000 -0.330 0.000 0.880 29 D CB -0.051 40.398 40.800 -0.586 0.000 0.911 29 D HN 0.217 nan 8.370 nan 0.000 0.528 30 F N 2.109 122.049 119.950 -0.017 0.000 2.623 30 F HA -0.092 4.437 4.527 0.004 0.000 0.383 30 F C 1.806 177.756 175.800 0.250 0.000 1.077 30 F CA -0.555 57.622 58.000 0.295 0.000 1.268 30 F CB 0.457 39.537 39.000 0.132 0.000 1.053 30 F HN -0.142 nan 8.300 nan 0.000 0.571 31 S N 1.650 117.617 115.700 0.445 0.000 2.634 31 S HA 0.102 4.574 4.470 0.004 0.000 0.261 31 S C 0.992 175.613 174.600 0.036 0.000 1.271 31 S CA -0.617 57.614 58.200 0.051 0.000 0.985 31 S CB 1.468 64.520 63.200 -0.248 0.000 0.968 31 S HN 0.607 nan 8.310 nan 0.000 0.568 32 S N 0.806 116.504 115.700 -0.002 0.000 2.382 32 S HA -0.098 4.374 4.470 0.004 0.000 0.228 32 S C 1.717 176.304 174.600 -0.021 0.000 1.027 32 S CA 1.594 59.799 58.200 0.007 0.000 0.991 32 S CB -0.624 62.576 63.200 0.000 0.000 0.823 32 S HN 0.808 nan 8.310 nan 0.000 0.469 33 E N 0.497 120.641 120.200 -0.094 0.000 2.150 33 E HA -0.106 4.246 4.350 0.004 0.000 0.193 33 E C 1.719 178.288 176.600 -0.052 0.000 0.985 33 E CA 1.076 57.419 56.400 -0.095 0.000 0.814 33 E CB -0.228 29.389 29.700 -0.137 0.000 0.752 33 E HN 0.684 nan 8.360 nan 0.000 0.466 34 H N 0.324 119.381 119.070 -0.021 0.000 2.321 34 H HA 0.002 4.560 4.556 0.004 0.000 0.300 34 H C 0.673 175.918 175.328 -0.137 0.000 1.087 34 H CA 0.643 56.621 56.048 -0.117 0.000 1.319 34 H CB 0.146 29.792 29.762 -0.194 0.000 1.379 34 H HN -0.052 nan 8.280 nan 0.000 0.501 38 A N 1.321 124.154 122.820 0.022 0.000 1.877 38 A HA -0.227 4.096 4.320 0.004 0.000 0.216 38 A C 2.205 179.817 177.584 0.045 0.000 1.186 38 A CA 2.377 54.431 52.037 0.028 0.000 0.620 38 A CB -0.561 18.440 19.000 0.001 0.000 0.822 38 A HN 0.425 nan 8.150 nan 0.000 0.443 39 K N -0.892 119.533 120.400 0.042 0.000 2.057 39 K HA -0.142 4.181 4.320 0.004 0.000 0.207 39 K C 1.986 178.614 176.600 0.046 0.000 1.049 39 K CA 1.864 58.177 56.287 0.043 0.000 0.931 39 K CB -0.420 32.103 32.500 0.039 0.000 0.714 39 K HN 0.431 nan 8.250 nan 0.000 0.440 40 T N 0.659 115.242 114.554 0.048 0.000 2.720 40 T HA -0.119 4.233 4.350 0.004 0.000 0.268 40 T C 1.760 176.512 174.700 0.086 0.000 1.037 40 T CA 2.029 64.164 62.100 0.058 0.000 1.144 40 T CB -0.377 68.517 68.868 0.044 0.000 0.864 40 T HN 0.397 nan 8.240 nan 0.000 0.444 41 T N 1.346 115.950 114.554 0.083 0.000 2.737 41 T HA -0.075 4.277 4.350 0.004 0.000 0.265 41 T C 1.932 176.665 174.700 0.055 0.000 1.038 41 T CA 1.344 63.504 62.100 0.099 0.000 1.144 41 T CB -0.245 68.691 68.868 0.114 0.000 0.866 41 T HN 0.524 nan 8.240 nan 0.000 0.434 42 E N 0.820 121.040 120.200 0.035 0.000 2.085 42 E HA -0.202 4.150 4.350 0.004 0.000 0.194 42 E C 1.729 178.323 176.600 -0.010 0.000 0.994 42 E CA 1.341 57.742 56.400 0.002 0.000 0.801 42 E CB -0.030 29.683 29.700 0.022 0.000 0.743 42 E HN 0.314 nan 8.360 nan 0.000 0.453 43 D N -0.067 120.348 120.400 0.025 0.000 2.104 43 D HA -0.190 4.452 4.640 0.004 0.000 0.194 43 D C 1.650 177.960 176.300 0.016 0.000 0.994 43 D CA 0.991 55.003 54.000 0.021 0.000 0.830 43 D CB -0.513 40.315 40.800 0.046 0.000 0.959 43 D HN 0.249 nan 8.370 nan 0.000 0.452 44 F N 1.278 121.183 119.950 -0.075 0.000 2.065 44 F HA -0.236 4.293 4.527 0.003 0.000 0.298 44 F C 2.105 177.816 175.800 -0.148 0.000 1.112 44 F CA 1.285 59.228 58.000 -0.095 0.000 1.212 44 F CB -0.005 38.944 39.000 -0.085 0.000 0.975 44 F HN -0.141 nan 8.300 nan 0.000 0.476 45 I N 0.036 120.376 120.570 -0.384 0.000 2.179 45 I HA -0.230 3.943 4.170 0.004 0.000 0.242 45 I C 2.474 178.374 176.117 -0.362 0.000 1.088 45 I CA 1.202 62.202 61.300 -0.499 0.000 1.357 45 I CB -1.464 36.332 38.000 -0.340 0.000 1.051 45 I HN 0.100 nan 8.210 nan 0.000 0.409 46 V N 1.595 121.379 119.914 -0.218 0.000 2.307 46 V HA -0.232 3.890 4.120 0.004 0.000 0.245 46 V C 2.226 178.222 176.094 -0.163 0.000 1.045 46 V CA 1.753 63.962 62.300 -0.152 0.000 1.024 46 V CB -0.763 31.010 31.823 -0.082 0.000 0.651 46 V HN 0.411 nan 8.190 nan 0.000 0.449 47 N N -0.151 118.454 118.700 -0.159 0.000 2.216 47 N HA -0.095 4.647 4.740 0.004 0.000 0.183 47 N C 1.747 177.148 175.510 -0.182 0.000 1.017 47 N CA 1.190 54.162 53.050 -0.130 0.000 0.861 47 N CB -0.082 38.362 38.487 -0.072 0.000 0.986 47 N HN 0.528 nan 8.380 nan 0.000 0.428 48 E N -0.211 119.795 120.200 -0.322 0.000 2.256 48 E HA 0.143 4.495 4.350 0.004 0.000 0.198 48 E C 2.099 178.434 176.600 -0.441 0.000 0.908 48 E CA 0.189 56.374 56.400 -0.359 0.000 0.915 48 E CB -0.078 29.367 29.700 -0.425 0.000 0.890 48 E HN 0.034 nan 8.360 nan 0.000 0.484 49 V N 2.167 121.713 119.914 -0.613 0.000 2.331 49 V HA -0.113 4.009 4.120 0.004 0.000 0.242 49 V C 2.582 178.471 176.094 -0.342 0.000 1.034 49 V CA 1.042 63.002 62.300 -0.566 0.000 1.027 49 V CB -0.587 30.823 31.823 -0.689 0.000 0.667 49 V HN 0.127 nan 8.190 nan 0.000 0.457 50 L N 0.130 121.192 121.223 -0.268 0.000 2.043 50 L HA -0.156 4.187 4.340 0.004 0.000 0.212 50 L C 0.036 176.834 176.870 -0.119 0.000 1.075 50 L CA 1.775 56.516 54.840 -0.165 0.000 0.752 50 L CB -2.056 39.925 42.059 -0.130 0.000 0.891 50 L HN 0.371 nan 8.230 nan 0.000 0.432 51 P HA -0.155 nan 4.420 nan 0.000 0.221 51 P C 0.998 178.307 177.300 0.014 0.000 1.145 51 P CA 1.262 64.331 63.100 -0.052 0.000 0.795 51 P CB 0.059 31.724 31.700 -0.058 0.000 0.775 52 E N -1.859 118.328 120.200 -0.021 0.000 2.489 52 E HA 0.054 4.406 4.350 0.004 0.000 0.204 52 E C 1.485 178.127 176.600 0.069 0.000 1.006 52 E CA -0.227 56.230 56.400 0.095 0.000 0.936 52 E CB -0.303 29.370 29.700 -0.045 0.000 1.002 52 E HN 0.103 nan 8.360 nan 0.000 0.488 53 L N 2.731 123.926 121.223 -0.047 0.000 2.013 53 L HA -0.252 4.090 4.340 0.004 0.000 0.212 53 L C 2.430 179.263 176.870 -0.062 0.000 1.073 53 L CA 2.224 57.028 54.840 -0.060 0.000 0.753 53 L CB -0.458 41.560 42.059 -0.068 0.000 0.890 53 L HN 0.170 nan 8.230 nan 0.000 0.432 54 E N -1.889 118.219 120.200 -0.153 0.000 2.118 54 E HA -0.305 4.048 4.350 0.004 0.000 0.195 54 E C 2.075 178.494 176.600 -0.301 0.000 0.992 54 E CA 1.953 58.190 56.400 -0.272 0.000 0.804 54 E CB -0.842 28.608 29.700 -0.416 0.000 0.741 54 E HN 0.617 nan 8.360 nan 0.000 0.458 55 Y N 1.203 121.462 120.300 -0.068 0.000 2.263 55 Y HA 0.011 4.564 4.550 0.004 0.000 0.292 55 Y C 2.374 178.229 175.900 -0.074 0.000 1.130 55 Y CA 0.806 58.862 58.100 -0.073 0.000 1.179 55 Y CB -0.243 38.174 38.460 -0.072 0.000 0.998 55 Y HN -0.026 nan 8.280 nan 0.000 0.532 56 L N -0.228 121.050 121.223 0.091 0.000 2.083 56 L HA -0.179 4.164 4.340 0.004 0.000 0.209 56 L C 2.152 179.065 176.870 0.073 0.000 1.083 56 L CA 1.247 56.133 54.840 0.076 0.000 0.752 56 L CB -0.486 41.638 42.059 0.108 0.000 0.899 56 L HN 0.231 nan 8.230 nan 0.000 0.433 57 E N 0.363 120.585 120.200 0.035 0.000 2.268 57 E HA -0.181 4.172 4.350 0.004 0.000 0.195 57 E C 1.621 178.175 176.600 -0.075 0.000 0.995 57 E CA 0.847 57.263 56.400 0.027 0.000 0.836 57 E CB -0.021 29.666 29.700 -0.022 0.000 0.763 57 E HN 0.621 nan 8.360 nan 0.000 0.491 58 Q N -0.539 119.195 119.800 -0.110 0.000 2.247 58 Q HA 0.080 4.422 4.340 0.004 0.000 0.205 58 Q C -0.635 175.243 176.000 -0.202 0.000 0.896 58 Q CA -0.074 55.611 55.803 -0.196 0.000 0.950 58 Q CB -0.004 28.670 28.738 -0.107 0.000 1.054 58 Q HN 0.424 nan 8.270 nan 0.000 0.482 59 H N -1.027 117.845 119.070 -0.329 0.000 2.903 59 H HA -0.143 4.416 4.556 0.004 0.000 0.285 59 H C -0.747 174.087 175.328 -0.823 0.000 1.231 59 H CA -0.125 55.394 56.048 -0.882 0.000 1.135 59 H CB -1.171 28.274 29.762 -0.528 0.000 1.328 59 H HN 0.391 nan 8.280 nan 0.000 0.388 60 E N 0.847 120.862 120.200 -0.308 0.000 1.852 60 E HA 0.008 4.361 4.350 0.004 0.000 0.276 60 E C 0.188 176.743 176.600 -0.076 0.000 1.163 60 E CA -0.358 55.962 56.400 -0.134 0.000 1.117 60 E CB 0.035 29.726 29.700 -0.014 0.000 1.124 60 E HN 0.346 nan 8.360 nan 0.000 0.458 61 F N 0.876 120.927 119.950 0.169 0.000 2.365 61 F HA -0.126 4.403 4.527 0.003 0.000 0.300 61 F C 1.704 177.530 175.800 0.043 0.000 1.090 61 F CA 0.549 58.647 58.000 0.163 0.000 1.408 61 F CB -0.152 39.050 39.000 0.336 0.000 1.060 61 F HN 0.262 nan 8.300 nan 0.000 0.534 62 D N 0.257 120.771 120.400 0.189 0.000 2.158 62 D HA -0.181 4.462 4.640 0.004 0.000 0.197 62 D C 2.304 178.624 176.300 0.033 0.000 0.995 62 D CA 1.228 55.281 54.000 0.089 0.000 0.846 62 D CB -0.261 40.573 40.800 0.056 0.000 0.941 62 D HN 0.295 nan 8.370 nan 0.000 0.456 63 R N 0.330 120.846 120.500 0.026 0.000 2.073 63 R HA 0.023 4.365 4.340 0.004 0.000 0.229 63 R C 2.497 178.795 176.300 -0.005 0.000 1.120 63 R CA 0.994 57.086 56.100 -0.013 0.000 0.967 63 R CB -0.244 30.033 30.300 -0.039 0.000 0.862 63 R HN 0.023 nan 8.270 nan 0.000 0.436 64 S N 0.675 116.407 115.700 0.052 0.000 2.359 64 S HA -0.133 4.340 4.470 0.004 0.000 0.224 64 S C 2.164 176.762 174.600 -0.002 0.000 1.035 64 S CA 1.477 59.749 58.200 0.120 0.000 1.018 64 S CB -0.260 63.028 63.200 0.147 0.000 0.876 64 S HN 0.071 nan 8.310 nan 0.000 0.448 65 V N 1.862 121.663 119.914 -0.189 0.000 2.295 65 V HA -0.174 3.949 4.120 0.004 0.000 0.246 65 V C 2.516 178.582 176.094 -0.046 0.000 1.049 65 V CA 1.963 64.135 62.300 -0.213 0.000 1.024 65 V CB -0.642 31.084 31.823 -0.163 0.000 0.648 65 V HN 0.392 nan 8.190 nan 0.000 0.447 66 R N -0.197 120.297 120.500 -0.009 0.000 2.091 66 R HA -0.152 4.190 4.340 0.004 0.000 0.238 66 R C 2.277 178.623 176.300 0.077 0.000 1.136 66 R CA 1.694 57.807 56.100 0.022 0.000 0.959 66 R CB -0.294 30.011 30.300 0.009 0.000 0.856 66 R HN 0.452 nan 8.270 nan 0.000 0.437 67 L N 0.480 121.768 121.223 0.109 0.000 2.093 67 L HA -0.168 4.174 4.340 0.004 0.000 0.208 67 L C 2.432 179.566 176.870 0.440 0.000 1.085 67 L CA 0.972 55.959 54.840 0.245 0.000 0.755 67 L CB -0.322 41.762 42.059 0.041 0.000 0.904 67 L HN 0.272 nan 8.230 nan 0.000 0.435 68 L N -0.292 121.153 121.223 0.371 0.000 2.042 68 L HA -0.248 4.094 4.340 0.004 0.000 0.210 68 L C 2.589 179.505 176.870 0.076 0.000 1.076 68 L CA 1.481 56.464 54.840 0.239 0.000 0.749 68 L CB -0.396 41.677 42.059 0.023 0.000 0.893 68 L HN 0.210 nan 8.230 nan 0.000 0.432 69 K N -0.236 120.190 120.400 0.044 0.000 2.148 69 K HA -0.162 4.160 4.320 0.004 0.000 0.204 69 K C 1.968 178.576 176.600 0.013 0.000 1.050 69 K CA 1.198 57.490 56.287 0.008 0.000 0.942 69 K CB -0.050 32.454 32.500 0.007 0.000 0.724 69 K HN 0.368 nan 8.250 nan 0.000 0.446 70 E N 0.658 120.897 120.200 0.064 0.000 2.072 70 E HA -0.171 4.181 4.350 0.004 0.000 0.191 70 E C 2.099 178.601 176.600 -0.162 0.000 0.985 70 E CA 1.017 57.446 56.400 0.048 0.000 0.801 70 E CB -0.114 29.721 29.700 0.225 0.000 0.750 70 E HN 0.321 nan 8.360 nan 0.000 0.452 71 A N 1.352 123.984 122.820 -0.314 0.000 1.908 71 A HA -0.140 4.182 4.320 0.004 0.000 0.218 71 A C 2.456 179.906 177.584 -0.223 0.000 1.181 71 A CA 1.784 53.472 52.037 -0.582 0.000 0.627 71 A CB -1.331 17.522 19.000 -0.244 0.000 0.818 71 A HN 0.370 nan 8.150 nan 0.000 0.445 72 G N -0.252 108.489 108.800 -0.098 0.000 2.476 72 G HA2 -0.287 3.675 3.960 0.004 0.000 0.218 72 G HA3 -0.287 3.675 3.960 0.004 0.000 0.218 72 G C 1.362 176.231 174.900 -0.051 0.000 1.164 72 G CA 1.146 46.214 45.100 -0.054 0.000 0.768 72 G HN 0.683 nan 8.290 nan 0.000 0.560 73 E N -0.047 120.118 120.200 -0.059 0.000 2.265 73 E HA 0.015 4.368 4.350 0.004 0.000 0.196 73 E C 2.241 178.810 176.600 -0.053 0.000 0.996 73 E CA 0.313 56.687 56.400 -0.042 0.000 0.832 73 E CB -0.115 29.568 29.700 -0.027 0.000 0.756 73 E HN 0.430 nan 8.360 nan 0.000 0.491 74 L N -0.738 120.426 121.223 -0.098 0.000 2.591 74 L HA 0.177 4.520 4.340 0.004 0.000 0.228 74 L C 1.391 178.230 176.870 -0.051 0.000 1.133 74 L CA 0.351 55.139 54.840 -0.086 0.000 0.880 74 L CB 0.079 42.045 42.059 -0.155 0.000 1.033 74 L HN 0.300 nan 8.230 nan 0.000 0.450 75 G N 0.192 108.968 108.800 -0.040 0.000 2.157 75 G HA2 -0.272 3.690 3.960 0.004 0.000 0.248 75 G HA3 -0.272 3.690 3.960 0.004 0.000 0.248 75 G C 0.711 175.617 174.900 0.011 0.000 0.979 75 G CA 0.185 45.279 45.100 -0.009 0.000 0.650 75 G HN 0.307 nan 8.290 nan 0.000 0.529 76 L N -0.180 121.046 121.223 0.005 0.000 2.554 76 L HA 0.303 4.645 4.340 0.004 0.000 0.226 76 L C 2.208 179.160 176.870 0.138 0.000 1.137 76 L CA 0.430 55.318 54.840 0.080 0.000 0.863 76 L CB -0.133 41.984 42.059 0.098 0.000 0.985 76 L HN 0.294 nan 8.230 nan 0.000 0.451 77 L N -0.864 120.403 121.223 0.072 0.000 2.693 77 L HA 0.282 4.624 4.340 0.004 0.000 0.235 77 L C 1.400 178.306 176.870 0.060 0.000 1.127 77 L CA 0.262 55.147 54.840 0.074 0.000 0.914 77 L CB 0.186 42.272 42.059 0.044 0.000 1.193 77 L HN 0.212 nan 8.230 nan 0.000 0.502 78 G N -1.042 107.781 108.800 0.038 0.000 4.165 78 G HA2 0.294 4.257 3.960 0.004 0.000 0.287 78 G HA3 0.294 4.257 3.960 0.004 0.000 0.287 78 G C 1.223 176.131 174.900 0.012 0.000 1.019 78 G CA 0.583 45.698 45.100 0.025 0.000 0.806 78 G HN 0.170 nan 8.290 nan 0.000 0.447 79 A N 0.817 123.644 122.820 0.013 0.000 1.940 79 A HA -0.038 4.284 4.320 0.004 0.000 0.219 79 A C 1.723 179.299 177.584 -0.013 0.000 1.176 79 A CA 1.713 53.753 52.037 0.006 0.000 0.631 79 A CB -0.090 18.922 19.000 0.020 0.000 0.814 79 A HN 0.239 nan 8.150 nan 0.000 0.446 80 D N -0.769 119.615 120.400 -0.027 0.000 2.339 80 D HA 0.169 4.812 4.640 0.004 0.000 0.217 80 D C -0.248 176.038 176.300 -0.023 0.000 1.050 80 D CA 0.243 54.218 54.000 -0.041 0.000 0.856 80 D CB 0.464 41.226 40.800 -0.062 0.000 0.922 80 D HN 0.167 nan 8.370 nan 0.000 0.518 81 V N 2.666 122.579 119.914 -0.002 0.000 2.394 81 V HA 0.218 4.340 4.120 0.004 0.000 0.282 81 V C -2.153 173.973 176.094 0.054 0.000 1.031 81 V CA -1.844 60.477 62.300 0.035 0.000 0.881 81 V CB 1.736 33.583 31.823 0.041 0.000 0.982 81 V HN -0.162 nan 8.190 nan 0.000 0.451 82 P HA 0.093 nan 4.420 nan 0.000 0.266 82 P C 0.732 178.035 177.300 0.005 0.000 1.195 82 P CA 0.100 63.227 63.100 0.046 0.000 0.768 82 P CB 0.642 32.388 31.700 0.076 0.000 0.838 83 E N 1.960 122.135 120.200 -0.041 0.000 2.171 83 E HA -0.276 4.077 4.350 0.004 0.000 0.197 83 E C 1.629 178.166 176.600 -0.105 0.000 0.997 83 E CA 1.432 57.800 56.400 -0.053 0.000 0.810 83 E CB -0.096 29.572 29.700 -0.053 0.000 0.738 83 E HN 0.670 nan 8.360 nan 0.000 0.467 84 E N 0.237 120.301 120.200 -0.227 0.000 2.204 84 E HA -0.204 4.148 4.350 0.004 0.000 0.195 84 E C 0.769 177.158 176.600 -0.352 0.000 0.990 84 E CA 1.003 57.191 56.400 -0.353 0.000 0.821 84 E CB -0.229 29.146 29.700 -0.542 0.000 0.750 84 E HN 0.402 nan 8.360 nan 0.000 0.477 85 Y N 0.276 120.571 120.300 -0.009 0.000 2.532 85 Y HA 0.395 4.947 4.550 0.004 0.000 0.283 85 Y C 1.364 177.262 175.900 -0.004 0.000 1.181 85 Y CA -0.101 57.996 58.100 -0.005 0.000 1.256 85 Y CB 0.885 39.344 38.460 -0.003 0.000 1.112 85 Y HN 0.246 nan 8.280 nan 0.000 0.521 86 G N -0.702 108.146 108.800 0.080 0.000 2.141 86 G HA2 -0.191 3.771 3.960 0.004 0.000 0.231 86 G HA3 -0.191 3.771 3.960 0.004 0.000 0.231 86 G C 0.667 175.595 174.900 0.046 0.000 0.984 86 G CA -0.113 45.019 45.100 0.054 0.000 0.660 86 G HN 0.760 nan 8.290 nan 0.000 0.525 87 G N -0.955 107.874 108.800 0.049 0.000 2.583 87 G HA2 0.657 4.620 3.960 0.004 0.000 0.280 87 G HA3 0.657 4.620 3.960 0.004 0.000 0.280 87 G C 1.038 175.946 174.900 0.014 0.000 1.376 87 G CA -0.255 44.865 45.100 0.035 0.000 1.043 87 G HN 0.395 nan 8.290 nan 0.000 0.538 88 I N 0.091 120.667 120.570 0.009 0.000 3.854 88 I HA 0.185 4.357 4.170 0.004 0.000 0.312 88 I C 1.735 177.849 176.117 -0.005 0.000 1.273 88 I CA 0.559 61.859 61.300 0.001 0.000 1.298 88 I CB 0.156 38.158 38.000 0.004 0.000 1.071 88 I HN 0.729 nan 8.210 nan 0.000 0.428 89 G N 3.330 112.128 108.800 -0.005 0.000 2.350 89 G HA2 -0.247 3.716 3.960 0.004 0.000 0.298 89 G HA3 -0.247 3.716 3.960 0.004 0.000 0.298 89 G C 0.023 174.912 174.900 -0.018 0.000 1.037 89 G CA 0.122 45.214 45.100 -0.013 0.000 1.074 89 G HN 0.279 nan 8.290 nan 0.000 0.511 90 L N -0.246 120.968 121.223 -0.014 0.000 2.469 90 L HA 0.539 4.882 4.340 0.004 0.000 0.253 90 L C 1.014 177.866 176.870 -0.030 0.000 1.143 90 L CA -0.879 53.955 54.840 -0.009 0.000 0.804 90 L CB 0.447 42.512 42.059 0.009 0.000 1.214 90 L HN 0.460 nan 8.230 nan 0.000 0.476 91 D N -0.365 120.024 120.400 -0.019 0.000 2.433 91 D HA 0.085 4.727 4.640 0.004 0.000 0.255 91 D C 0.378 176.609 176.300 -0.113 0.000 1.226 91 D CA -0.463 53.495 54.000 -0.070 0.000 1.015 91 D CB 0.661 41.444 40.800 -0.028 0.000 1.091 91 D HN 0.188 nan 8.370 nan 0.000 0.527 92 K N -0.106 120.163 120.400 -0.218 0.000 2.217 92 K HA 0.016 4.338 4.320 0.004 0.000 0.202 92 K C 1.939 178.461 176.600 -0.130 0.000 1.051 92 K CA 0.366 56.514 56.287 -0.232 0.000 0.952 92 K CB -0.510 31.704 32.500 -0.476 0.000 0.736 92 K HN 0.311 nan 8.250 nan 0.000 0.453 93 V N 1.474 121.273 119.914 -0.192 0.000 2.343 93 V HA -0.215 3.908 4.120 0.004 0.000 0.247 93 V C 2.220 178.205 176.094 -0.182 0.000 1.051 93 V CA 1.802 63.968 62.300 -0.224 0.000 1.036 93 V CB -0.550 30.904 31.823 -0.615 0.000 0.654 93 V HN 0.231 nan 8.190 nan 0.000 0.451 94 S N 0.624 116.263 115.700 -0.102 0.000 2.359 94 S HA -0.212 4.260 4.470 0.004 0.000 0.224 94 S C 2.194 176.802 174.600 0.014 0.000 1.035 94 S CA 1.854 60.056 58.200 0.003 0.000 1.018 94 S CB -0.423 62.820 63.200 0.072 0.000 0.876 94 S HN 0.656 nan 8.310 nan 0.000 0.448 95 S N 2.021 117.726 115.700 0.009 0.000 2.382 95 S HA -0.036 4.436 4.470 0.004 0.000 0.228 95 S C 2.204 176.838 174.600 0.058 0.000 1.027 95 S CA 0.938 59.155 58.200 0.028 0.000 0.991 95 S CB -0.535 62.662 63.200 -0.004 0.000 0.823 95 S HN 0.613 nan 8.310 nan 0.000 0.469 96 A N 1.562 124.428 122.820 0.077 0.000 1.898 96 A HA 0.097 4.419 4.320 0.004 0.000 0.216 96 A C 2.143 179.824 177.584 0.161 0.000 1.181 96 A CA 0.936 53.042 52.037 0.114 0.000 0.620 96 A CB -0.698 18.373 19.000 0.119 0.000 0.819 96 A HN 0.427 nan 8.150 nan 0.000 0.442 97 L N -0.449 120.866 121.223 0.152 0.000 2.046 97 L HA -0.192 4.150 4.340 0.004 0.000 0.208 97 L C 2.485 179.432 176.870 0.128 0.000 1.077 97 L CA 1.272 56.184 54.840 0.120 0.000 0.747 97 L CB -0.494 41.523 42.059 -0.071 0.000 0.896 97 L HN 0.393 nan 8.230 nan 0.000 0.432 98 I N -0.225 120.419 120.570 0.123 0.000 2.163 98 I HA -0.336 3.836 4.170 0.004 0.000 0.243 98 I C 2.785 179.047 176.117 0.241 0.000 1.085 98 I CA 1.350 62.762 61.300 0.186 0.000 1.347 98 I CB -0.508 37.595 38.000 0.172 0.000 1.044 98 I HN 0.225 nan 8.210 nan 0.000 0.408 99 A N 0.020 122.943 122.820 0.172 0.000 1.933 99 A HA -0.270 4.052 4.320 0.004 0.000 0.218 99 A C 2.331 180.026 177.584 0.184 0.000 1.175 99 A CA 1.907 54.038 52.037 0.156 0.000 0.628 99 A CB -0.657 18.385 19.000 0.070 0.000 0.814 99 A HN 0.503 nan 8.150 nan 0.000 0.444 100 E N -0.347 119.959 120.200 0.178 0.000 2.077 100 E HA -0.218 4.134 4.350 0.004 0.000 0.193 100 E C 1.647 178.348 176.600 0.170 0.000 0.989 100 E CA 1.262 57.770 56.400 0.180 0.000 0.800 100 E CB -0.006 29.840 29.700 0.243 0.000 0.746 100 E HN 0.349 nan 8.360 nan 0.000 0.452 101 K N -0.115 120.389 120.400 0.173 0.000 2.167 101 K HA -0.077 4.245 4.320 0.004 0.000 0.203 101 K C 1.876 178.539 176.600 0.104 0.000 1.052 101 K CA 0.618 56.978 56.287 0.121 0.000 0.956 101 K CB -0.427 32.128 32.500 0.091 0.000 0.735 101 K HN 0.198 nan 8.250 nan 0.000 0.451 102 F N 2.288 122.260 119.950 0.036 0.000 2.269 102 F HA -0.203 4.326 4.527 0.003 0.000 0.301 102 F C 2.462 178.311 175.800 0.082 0.000 1.082 102 F CA 1.413 59.437 58.000 0.040 0.000 1.360 102 F CB -0.248 38.708 39.000 -0.074 0.000 1.041 102 F HN 0.063 nan 8.300 nan 0.000 0.512 103 S N 0.037 115.875 115.700 0.230 0.000 2.442 103 S HA -0.270 4.203 4.470 0.004 0.000 0.236 103 S C 1.968 176.643 174.600 0.125 0.000 1.007 103 S CA 1.022 59.324 58.200 0.170 0.000 0.965 103 S CB -0.582 62.695 63.200 0.128 0.000 0.773 103 S HN 0.361 nan 8.310 nan 0.000 0.504 104 R N 2.258 122.812 120.500 0.089 0.000 2.249 104 R HA 0.129 4.472 4.340 0.004 0.000 0.230 104 R C 1.560 177.890 176.300 0.050 0.000 1.121 104 R CA 1.213 57.343 56.100 0.049 0.000 0.997 104 R CB -0.818 29.489 30.300 0.013 0.000 0.867 104 R HN 0.496 nan 8.270 nan 0.000 0.465 105 A N -0.634 122.244 122.820 0.097 0.000 2.462 105 A HA 0.498 4.820 4.320 0.004 0.000 0.261 105 A C 1.033 178.736 177.584 0.198 0.000 1.323 105 A CA 0.206 52.321 52.037 0.129 0.000 0.913 105 A CB -0.695 18.424 19.000 0.200 0.000 1.028 105 A HN 0.564 nan 8.150 nan 0.000 0.511 106 G N -0.022 108.873 108.800 0.159 0.000 2.583 106 G HA2 -0.197 3.765 3.960 0.004 0.000 0.292 106 G HA3 -0.197 3.765 3.960 0.004 0.000 0.292 106 G C 1.339 176.364 174.900 0.209 0.000 1.203 106 G CA 0.238 45.429 45.100 0.152 0.000 0.987 106 G HN 1.314 nan 8.290 nan 0.000 0.554 107 G N -0.789 108.142 108.800 0.220 0.000 2.470 107 G HA2 0.119 4.082 3.960 0.004 0.000 0.220 107 G HA3 0.119 4.082 3.960 0.004 0.000 0.220 107 G C 1.614 176.708 174.900 0.323 0.000 1.121 107 G CA 1.542 46.792 45.100 0.251 0.000 0.766 107 G HN 0.743 nan 8.290 nan 0.000 0.553 108 F N 2.294 122.375 119.950 0.217 0.000 2.269 108 F HA 0.095 4.624 4.527 0.003 0.000 0.301 108 F C 2.616 178.619 175.800 0.339 0.000 1.082 108 F CA 0.781 58.942 58.000 0.268 0.000 1.360 108 F CB -0.011 39.131 39.000 0.236 0.000 1.041 108 F HN 0.212 nan 8.300 nan 0.000 0.512 109 A N 0.155 123.175 122.820 0.334 0.000 1.969 109 A HA -0.105 4.217 4.320 0.004 0.000 0.218 109 A C 2.139 179.787 177.584 0.106 0.000 1.169 109 A CA 1.468 53.666 52.037 0.268 0.000 0.635 109 A CB -0.770 18.395 19.000 0.276 0.000 0.810 109 A HN 0.329 nan 8.150 nan 0.000 0.445 110 I N -0.074 120.569 120.570 0.121 0.000 2.286 110 I HA -0.135 4.038 4.170 0.004 0.000 0.245 110 I C 2.461 178.578 176.117 0.001 0.000 1.104 110 I CA 1.710 63.052 61.300 0.069 0.000 1.397 110 I CB -1.992 36.106 38.000 0.164 0.000 1.072 110 I HN 0.210 nan 8.210 nan 0.000 0.417 111 T N 0.156 114.721 114.554 0.019 0.000 2.635 111 T HA -0.257 4.095 4.350 0.004 0.000 0.267 111 T C 1.961 176.583 174.700 -0.130 0.000 1.040 111 T CA 1.847 63.944 62.100 -0.005 0.000 1.156 111 T CB -0.528 68.346 68.868 0.010 0.000 0.863 111 T HN 0.413 nan 8.240 nan 0.000 0.430 112 H N 0.726 119.551 119.070 -0.409 0.000 2.321 112 H HA -0.039 4.520 4.556 0.004 0.000 0.300 112 H C 2.492 177.619 175.328 -0.334 0.000 1.087 112 H CA 1.731 57.477 56.048 -0.503 0.000 1.319 112 H CB -0.672 28.486 29.762 -1.007 0.000 1.379 112 H HN 0.427 nan 8.280 nan 0.000 0.501 113 G N 0.123 108.758 108.800 -0.276 0.000 2.422 113 G HA2 -0.209 3.753 3.960 0.004 0.000 0.218 113 G HA3 -0.209 3.753 3.960 0.004 0.000 0.218 113 G C 1.931 176.653 174.900 -0.296 0.000 1.146 113 G CA 0.978 45.905 45.100 -0.287 0.000 0.769 113 G HN 0.575 nan 8.290 nan 0.000 0.547 114 A N 0.156 122.842 122.820 -0.223 0.000 1.969 114 A HA -0.002 4.320 4.320 0.004 0.000 0.218 114 A C 2.019 179.494 177.584 -0.181 0.000 1.169 114 A CA 1.951 53.872 52.037 -0.194 0.000 0.635 114 A CB -0.576 18.349 19.000 -0.125 0.000 0.810 114 A HN 0.573 nan 8.150 nan 0.000 0.445 115 H N 0.108 119.014 119.070 -0.273 0.000 2.307 115 H HA -0.054 4.505 4.556 0.004 0.000 0.303 115 H C 1.885 177.038 175.328 -0.291 0.000 1.073 115 H CA 2.416 58.312 56.048 -0.254 0.000 1.338 115 H CB -0.085 29.538 29.762 -0.233 0.000 1.389 115 H HN 0.263 nan 8.280 nan 0.000 0.503 116 V N -1.475 118.182 119.914 -0.427 0.000 2.871 116 V HA 0.230 4.352 4.120 0.004 0.000 0.256 116 V C 1.673 177.562 176.094 -0.342 0.000 1.082 116 V CA 1.261 63.310 62.300 -0.418 0.000 1.105 116 V CB -0.511 31.047 31.823 -0.442 0.000 0.713 116 V HN 0.505 nan 8.190 nan 0.000 0.473 117 G N 1.439 110.037 108.800 -0.337 0.000 2.766 117 G HA2 0.159 4.121 3.960 0.004 0.000 0.206 117 G HA3 0.159 4.121 3.960 0.004 0.000 0.206 117 G C 1.268 175.995 174.900 -0.289 0.000 2.072 117 G CA 0.300 45.223 45.100 -0.295 0.000 0.798 117 G HN 0.585 nan 8.290 nan 0.000 0.703 118 I N -0.326 120.034 120.570 -0.351 0.000 2.423 118 I HA 0.043 4.215 4.170 0.004 0.000 0.254 118 I C 2.310 178.274 176.117 -0.256 0.000 1.151 118 I CA 1.780 62.795 61.300 -0.475 0.000 1.421 118 I CB -0.520 37.010 38.000 -0.785 0.000 1.079 118 I HN 0.262 nan 8.210 nan 0.000 0.431 119 G N 0.567 109.254 108.800 -0.189 0.000 2.394 119 G HA2 -0.120 3.842 3.960 0.004 0.000 0.214 119 G HA3 -0.120 3.842 3.960 0.004 0.000 0.214 119 G C 1.612 176.411 174.900 -0.169 0.000 1.176 119 G CA 0.868 45.895 45.100 -0.122 0.000 0.786 119 G HN 0.469 nan 8.290 nan 0.000 0.533 120 S N -0.031 115.509 115.700 -0.265 0.000 2.468 120 S HA 0.188 4.660 4.470 0.004 0.000 0.226 120 S C 2.222 176.733 174.600 -0.148 0.000 1.051 120 S CA -0.189 57.859 58.200 -0.254 0.000 0.943 120 S CB -0.048 62.926 63.200 -0.377 0.000 0.810 120 S HN 0.226 nan 8.310 nan 0.000 0.509 121 L N 1.720 122.863 121.223 -0.133 0.000 2.189 121 L HA -0.086 4.256 4.340 0.004 0.000 0.214 121 L C -1.111 175.769 176.870 0.017 0.000 1.097 121 L CA 1.150 55.949 54.840 -0.069 0.000 0.764 121 L CB -1.629 40.388 42.059 -0.070 0.000 0.900 121 L HN 0.218 nan 8.230 nan 0.000 0.436 122 P HA -0.157 nan 4.420 nan 0.000 0.218 122 P C 1.727 179.103 177.300 0.127 0.000 1.149 122 P CA 1.422 64.641 63.100 0.199 0.000 0.817 122 P CB 0.104 31.900 31.700 0.159 0.000 0.785 123 I N -1.565 119.005 120.570 -0.001 0.000 2.277 123 I HA -0.150 4.022 4.170 0.004 0.000 0.243 123 I C 2.139 178.205 176.117 -0.083 0.000 1.094 123 I CA 0.982 62.253 61.300 -0.048 0.000 1.393 123 I CB -0.783 37.167 38.000 -0.083 0.000 1.078 123 I HN -0.214 nan 8.210 nan 0.000 0.417 124 V N 1.356 121.215 119.914 -0.092 0.000 2.324 124 V HA -0.276 3.846 4.120 0.004 0.000 0.250 124 V C 2.257 178.267 176.094 -0.139 0.000 1.060 124 V CA 1.850 64.084 62.300 -0.110 0.000 1.042 124 V CB -0.492 31.287 31.823 -0.073 0.000 0.650 124 V HN 0.385 nan 8.190 nan 0.000 0.450 125 L N -2.443 118.673 121.223 -0.178 0.000 2.316 125 L HA 0.166 4.509 4.340 0.004 0.000 0.207 125 L C 1.688 178.140 176.870 -0.697 0.000 1.070 125 L CA 0.966 55.538 54.840 -0.446 0.000 0.820 125 L CB -0.063 41.648 42.059 -0.580 0.000 0.992 125 L HN 0.280 nan 8.230 nan 0.000 0.466 126 F N -0.344 119.585 119.950 -0.035 0.000 2.688 126 F HA 0.345 4.874 4.527 0.003 0.000 0.310 126 F C 1.352 177.112 175.800 -0.066 0.000 1.098 126 F CA -0.683 57.291 58.000 -0.043 0.000 1.228 126 F CB -0.016 38.960 39.000 -0.041 0.000 1.042 126 F HN -0.142 nan 8.300 nan 0.000 0.557 127 G N 0.944 109.760 108.800 0.026 0.000 2.467 127 G HA2 0.289 4.251 3.960 0.004 0.000 0.257 127 G HA3 0.289 4.251 3.960 0.004 0.000 0.257 127 G C -0.047 174.832 174.900 -0.034 0.000 1.227 127 G CA -0.481 44.608 45.100 -0.017 0.000 0.835 127 G HN 0.289 nan 8.290 nan 0.000 0.556 128 N N 0.205 118.895 118.700 -0.017 0.000 2.364 128 N HA 0.111 4.854 4.740 0.004 0.000 0.264 128 N C 1.005 176.495 175.510 -0.034 0.000 1.263 128 N CA -0.543 52.499 53.050 -0.012 0.000 0.959 128 N CB 0.728 39.219 38.487 0.007 0.000 1.204 128 N HN 0.365 nan 8.380 nan 0.000 0.550 129 E N -0.207 119.992 120.200 -0.001 0.000 2.110 129 E HA -0.170 4.182 4.350 0.004 0.000 0.193 129 E C 1.301 177.908 176.600 0.012 0.000 0.988 129 E CA 1.331 57.744 56.400 0.022 0.000 0.804 129 E CB -0.272 29.474 29.700 0.075 0.000 0.745 129 E HN 0.638 nan 8.360 nan 0.000 0.458 130 E N 1.088 121.298 120.200 0.017 0.000 2.031 130 E HA -0.170 4.182 4.350 0.004 0.000 0.193 130 E C 2.179 178.790 176.600 0.018 0.000 0.994 130 E CA 1.153 57.564 56.400 0.019 0.000 0.800 130 E CB -0.291 29.424 29.700 0.024 0.000 0.752 130 E HN 0.305 nan 8.360 nan 0.000 0.447 131 Q N 0.497 120.323 119.800 0.043 0.000 2.061 131 Q HA -0.153 4.189 4.340 0.004 0.000 0.204 131 Q C 2.102 178.144 176.000 0.071 0.000 0.984 131 Q CA 1.492 57.371 55.803 0.126 0.000 0.846 131 Q CB -0.157 28.643 28.738 0.103 0.000 0.902 131 Q HN 0.173 nan 8.270 nan 0.000 0.421 132 K N 0.820 121.152 120.400 -0.113 0.000 2.026 132 K HA -0.131 4.191 4.320 0.004 0.000 0.208 132 K C 2.016 178.486 176.600 -0.217 0.000 1.048 132 K CA 1.169 57.254 56.287 -0.337 0.000 0.929 132 K CB -0.036 31.924 32.500 -0.899 0.000 0.713 132 K HN 0.065 nan 8.250 nan 0.000 0.439 133 K N 0.964 121.321 120.400 -0.072 0.000 2.148 133 K HA -0.149 4.173 4.320 0.004 0.000 0.204 133 K C 2.098 178.692 176.600 -0.010 0.000 1.050 133 K CA 1.103 57.433 56.287 0.071 0.000 0.942 133 K CB 0.049 32.618 32.500 0.115 0.000 0.724 133 K HN 0.055 nan 8.250 nan 0.000 0.446 134 K N -0.038 120.310 120.400 -0.087 0.000 2.031 134 K HA -0.110 4.212 4.320 0.004 0.000 0.205 134 K C 1.546 177.941 176.600 -0.341 0.000 1.049 134 K CA 1.355 57.489 56.287 -0.255 0.000 0.939 134 K CB 0.034 32.292 32.500 -0.402 0.000 0.717 134 K HN 0.103 nan 8.250 nan 0.000 0.438 135 Y N 0.370 120.654 120.300 -0.026 0.000 2.389 135 Y HA 0.086 4.638 4.550 0.004 0.000 0.292 135 Y C 1.929 177.812 175.900 -0.029 0.000 1.117 135 Y CA 0.258 58.340 58.100 -0.029 0.000 1.195 135 Y CB 0.133 38.566 38.460 -0.045 0.000 1.076 135 Y HN -0.073 nan 8.280 nan 0.000 0.548 136 L N 0.223 121.500 121.223 0.090 0.000 2.046 136 L HA -0.144 4.198 4.340 0.004 0.000 0.208 136 L C -0.660 176.254 176.870 0.074 0.000 1.077 136 L CA 1.172 56.045 54.840 0.056 0.000 0.747 136 L CB -1.747 40.319 42.059 0.012 0.000 0.896 136 L HN 0.172 nan 8.230 nan 0.000 0.432 137 P HA -0.167 nan 4.420 nan 0.000 0.216 137 P C 1.805 179.137 177.300 0.052 0.000 1.150 137 P CA 1.418 64.555 63.100 0.063 0.000 0.837 137 P CB 0.090 31.818 31.700 0.047 0.000 0.786 138 L N -2.066 119.188 121.223 0.052 0.000 2.162 138 L HA -0.022 4.320 4.340 0.004 0.000 0.205 138 L C 2.416 179.339 176.870 0.088 0.000 1.086 138 L CA 0.778 55.652 54.840 0.056 0.000 0.778 138 L CB -0.860 41.227 42.059 0.047 0.000 0.928 138 L HN -0.088 nan 8.230 nan 0.000 0.446 139 L N 0.100 121.389 121.223 0.110 0.000 2.093 139 L HA -0.151 4.192 4.340 0.004 0.000 0.208 139 L C 2.799 179.785 176.870 0.193 0.000 1.085 139 L CA 1.060 55.997 54.840 0.162 0.000 0.755 139 L CB -0.639 41.444 42.059 0.040 0.000 0.904 139 L HN 0.254 nan 8.230 nan 0.000 0.435 140 A N -0.295 122.587 122.820 0.103 0.000 2.067 140 A HA -0.143 4.179 4.320 0.004 0.000 0.219 140 A C 2.238 179.864 177.584 0.071 0.000 1.158 140 A CA 1.861 53.948 52.037 0.083 0.000 0.661 140 A CB -0.578 18.456 19.000 0.057 0.000 0.801 140 A HN 0.514 nan 8.150 nan 0.000 0.452 141 T N -5.763 108.825 114.554 0.058 0.000 3.001 141 T HA 0.420 4.772 4.350 0.004 0.000 0.251 141 T C 1.373 176.071 174.700 -0.004 0.000 1.040 141 T CA 1.082 63.196 62.100 0.023 0.000 0.985 141 T CB 0.307 69.185 68.868 0.017 0.000 1.011 141 T HN 1.604 nan 8.240 nan 0.000 0.509 142 G N 1.490 110.289 108.800 -0.000 0.000 2.159 142 G HA2 -0.291 3.671 3.960 0.004 0.000 0.256 142 G HA3 -0.291 3.671 3.960 0.004 0.000 0.256 142 G C 0.587 175.460 174.900 -0.045 0.000 0.977 142 G CA 0.470 45.507 45.100 -0.106 0.000 0.652 142 G HN 0.552 nan 8.290 nan 0.000 0.531 143 E N -0.072 120.129 120.200 0.003 0.000 2.110 143 E HA -0.033 4.319 4.350 0.004 0.000 0.193 143 E C 1.294 177.912 176.600 0.029 0.000 0.988 143 E CA 0.974 57.383 56.400 0.014 0.000 0.804 143 E CB 0.035 29.748 29.700 0.020 0.000 0.745 143 E HN 0.516 nan 8.360 nan 0.000 0.458 144 K N 0.545 120.978 120.400 0.055 0.000 2.207 144 K HA 0.461 4.783 4.320 0.004 0.000 0.255 144 K C -0.784 175.887 176.600 0.119 0.000 0.941 144 K CA -0.440 55.893 56.287 0.076 0.000 0.825 144 K CB 1.829 34.387 32.500 0.097 0.000 1.119 144 K HN -0.074 nan 8.250 nan 0.000 0.430 145 L N 1.698 122.979 121.223 0.096 0.000 2.346 145 L HA 0.641 4.983 4.340 0.004 0.000 0.274 145 L C -0.315 176.624 176.870 0.115 0.000 1.007 145 L CA -0.832 54.107 54.840 0.165 0.000 0.818 145 L CB 1.940 44.060 42.059 0.101 0.000 1.284 145 L HN 0.712 nan 8.230 nan 0.000 0.424 146 A N 2.008 124.960 122.820 0.221 0.000 2.313 146 A HA 1.010 5.333 4.320 0.004 0.000 0.323 146 A C -0.797 176.659 177.584 -0.214 0.000 1.133 146 A CA -0.264 51.690 52.037 -0.138 0.000 0.847 146 A CB 1.808 20.665 19.000 -0.239 0.000 1.308 146 A HN 0.829 nan 8.150 nan 0.000 0.475 147 A N -0.783 121.854 122.820 -0.305 0.000 2.612 147 A HA 0.648 4.970 4.320 0.004 0.000 0.293 147 A C -1.936 175.646 177.584 -0.005 0.000 1.075 147 A CA -0.342 51.563 52.037 -0.220 0.000 0.680 147 A CB 0.873 19.587 19.000 -0.476 0.000 1.279 147 A HN 1.674 nan 8.150 nan 0.000 0.411 148 Y N 0.604 120.885 120.300 -0.031 0.000 2.361 148 Y HA 0.629 5.181 4.550 0.004 0.000 0.337 148 Y C -0.210 175.768 175.900 0.130 0.000 0.965 148 Y CA -0.304 57.822 58.100 0.043 0.000 1.091 148 Y CB 1.971 40.438 38.460 0.012 0.000 1.182 148 Y HN 1.152 nan 8.280 nan 0.000 0.450 149 A N 6.991 129.731 122.820 -0.134 0.000 2.586 149 A HA 0.494 4.816 4.320 0.004 0.000 0.320 149 A C -0.881 176.663 177.584 -0.067 0.000 1.281 149 A CA -0.362 51.659 52.037 -0.027 0.000 0.775 149 A CB 0.369 19.399 19.000 0.050 0.000 1.122 149 A HN 0.866 nan 8.150 nan 0.000 0.470 150 L N 2.073 123.267 121.223 -0.049 0.000 2.515 150 L HA 0.327 4.669 4.340 0.004 0.000 0.202 150 L C 0.967 177.868 176.870 0.053 0.000 1.056 150 L CA 1.543 56.379 54.840 -0.007 0.000 0.847 150 L CB -0.049 41.949 42.059 -0.102 0.000 1.131 150 L HN 0.412 nan 8.230 nan 0.000 0.484 151 T N 1.903 116.509 114.554 0.087 0.000 2.930 151 T HA 0.259 4.612 4.350 0.004 0.000 0.306 151 T C -0.211 174.498 174.700 0.014 0.000 1.045 151 T CA -0.014 62.138 62.100 0.088 0.000 1.134 151 T CB 0.478 69.456 68.868 0.182 0.000 0.961 151 T HN 0.279 nan 8.240 nan 0.000 0.545 152 E N 2.428 122.614 120.200 -0.023 0.000 2.378 152 E HA 0.258 4.610 4.350 0.004 0.000 0.265 152 E C -1.893 174.614 176.600 -0.155 0.000 0.932 152 E CA -2.327 54.020 56.400 -0.089 0.000 0.795 152 E CB 1.444 31.116 29.700 -0.048 0.000 1.296 152 E HN 0.196 nan 8.360 nan 0.000 0.438 153 P HA -0.134 nan 4.420 nan 0.000 0.216 153 P C 0.981 178.208 177.300 -0.123 0.000 1.150 153 P CA 1.331 64.299 63.100 -0.219 0.000 0.837 153 P CB 0.130 31.724 31.700 -0.176 0.000 0.786 154 G N -1.752 107.002 108.800 -0.076 0.000 3.088 154 G HA2 0.088 4.050 3.960 0.004 0.000 0.217 154 G HA3 0.088 4.050 3.960 0.004 0.000 0.217 154 G C -0.110 174.778 174.900 -0.021 0.000 1.159 154 G CA 0.151 45.226 45.100 -0.041 0.000 0.760 154 G HN 0.373 nan 8.290 nan 0.000 0.550 155 S N -0.754 114.936 115.700 -0.017 0.000 2.775 155 S HA 0.672 5.144 4.470 0.004 0.000 0.277 155 S C 0.341 174.962 174.600 0.034 0.000 1.156 155 S CA -0.121 58.083 58.200 0.007 0.000 1.081 155 S CB 1.538 64.743 63.200 0.009 0.000 1.054 155 S HN 0.223 nan 8.310 nan 0.000 0.482 156 G N 1.856 110.692 108.800 0.060 0.000 2.463 156 G HA2 0.222 4.184 3.960 0.004 0.000 0.211 156 G HA3 0.222 4.184 3.960 0.004 0.000 0.211 156 G C 1.122 176.074 174.900 0.087 0.000 1.881 156 G CA 0.207 45.377 45.100 0.116 0.000 0.722 156 G HN 0.601 nan 8.290 nan 0.000 0.709 157 S N 0.801 116.547 115.700 0.077 0.000 2.387 157 S HA -0.112 4.360 4.470 0.004 0.000 0.230 157 S C 1.168 175.776 174.600 0.014 0.000 1.035 157 S CA 1.409 59.638 58.200 0.047 0.000 1.014 157 S CB -0.200 63.025 63.200 0.041 0.000 0.836 157 S HN 0.460 nan 8.310 nan 0.000 0.466 158 D N 1.016 121.418 120.400 0.003 0.000 2.713 158 D HA 0.467 5.110 4.640 0.004 0.000 0.229 158 D C 0.868 177.139 176.300 -0.048 0.000 1.136 158 D CA 0.008 53.989 54.000 -0.032 0.000 1.010 158 D CB 0.084 40.867 40.800 -0.029 0.000 1.084 158 D HN 0.167 nan 8.370 nan 0.000 0.495 159 A N 2.342 125.126 122.820 -0.061 0.000 1.969 159 A HA -0.084 4.238 4.320 0.004 0.000 0.218 159 A C 2.075 179.572 177.584 -0.145 0.000 1.169 159 A CA 0.668 52.668 52.037 -0.061 0.000 0.635 159 A CB -0.374 18.592 19.000 -0.057 0.000 0.810 159 A HN 0.594 nan 8.150 nan 0.000 0.445 160 L N -0.501 120.529 121.223 -0.322 0.000 2.622 160 L HA -0.009 4.333 4.340 0.004 0.000 0.233 160 L C 2.148 178.884 176.870 -0.224 0.000 1.156 160 L CA 0.445 54.950 54.840 -0.559 0.000 0.866 160 L CB -0.470 41.221 42.059 -0.612 0.000 0.980 160 L HN 0.457 nan 8.230 nan 0.000 0.448 161 G N 0.159 108.899 108.800 -0.100 0.000 3.026 161 G HA2 0.227 4.189 3.960 0.004 0.000 0.208 161 G HA3 0.227 4.189 3.960 0.004 0.000 0.208 161 G C 0.872 175.787 174.900 0.026 0.000 1.169 161 G CA 0.197 45.277 45.100 -0.033 0.000 0.788 161 G HN 0.362 nan 8.290 nan 0.000 0.533 162 A N 0.465 123.341 122.820 0.094 0.000 2.598 162 A HA 0.199 4.521 4.320 0.004 0.000 0.239 162 A C 1.264 178.903 177.584 0.092 0.000 1.032 162 A CA 0.433 52.549 52.037 0.132 0.000 0.760 162 A CB 0.292 19.458 19.000 0.277 0.000 0.946 162 A HN 0.382 nan 8.150 nan 0.000 0.512 163 K N 1.358 121.783 120.400 0.042 0.000 2.358 163 K HA 0.041 4.363 4.320 0.004 0.000 0.197 163 K C 0.109 176.713 176.600 0.006 0.000 1.025 163 K CA 0.172 56.470 56.287 0.018 0.000 1.104 163 K CB 0.233 32.731 32.500 -0.004 0.000 0.855 163 K HN 0.737 nan 8.250 nan 0.000 0.531 164 T N 2.926 117.483 114.554 0.005 0.000 2.902 164 T HA 0.006 4.359 4.350 0.004 0.000 0.301 164 T C 0.470 175.158 174.700 -0.020 0.000 1.012 164 T CA 0.360 62.445 62.100 -0.024 0.000 1.151 164 T CB 0.689 69.532 68.868 -0.042 0.000 0.946 164 T HN 0.288 nan 8.240 nan 0.000 0.542 165 T N -0.180 114.350 114.554 -0.040 0.000 2.940 165 T HA 0.787 5.139 4.350 0.004 0.000 0.288 165 T C -0.620 174.036 174.700 -0.073 0.000 1.033 165 T CA -1.114 60.968 62.100 -0.030 0.000 1.033 165 T CB 1.881 70.739 68.868 -0.017 0.000 1.079 165 T HN 0.682 nan 8.240 nan 0.000 0.496 166 A N 2.084 124.878 122.820 -0.044 0.000 2.381 166 A HA 0.799 5.121 4.320 0.004 0.000 0.299 166 A C -0.369 177.283 177.584 0.113 0.000 1.049 166 A CA -1.263 50.732 52.037 -0.069 0.000 0.715 166 A CB 1.120 19.943 19.000 -0.296 0.000 1.222 166 A HN 1.090 nan 8.150 nan 0.000 0.428 167 R N 2.068 122.649 120.500 0.134 0.000 2.686 167 R HA 0.756 5.098 4.340 0.004 0.000 0.286 167 R C -1.281 175.087 176.300 0.113 0.000 0.969 167 R CA -0.731 55.469 56.100 0.166 0.000 0.898 167 R CB 1.071 31.415 30.300 0.074 0.000 1.183 167 R HN 0.473 nan 8.270 nan 0.000 0.456 168 L N 3.293 124.518 121.223 0.003 0.000 2.490 168 L HA 0.052 4.394 4.340 0.004 0.000 0.274 168 L C 0.350 177.155 176.870 -0.109 0.000 1.201 168 L CA -0.178 54.519 54.840 -0.238 0.000 0.869 168 L CB 0.081 41.975 42.059 -0.274 0.000 1.123 168 L HN 0.857 nan 8.230 nan 0.000 0.484 169 N N 2.724 121.359 118.700 -0.107 0.000 2.347 169 N HA 0.118 4.860 4.740 0.004 0.000 0.253 169 N C 0.730 176.207 175.510 -0.056 0.000 1.274 169 N CA 0.060 53.074 53.050 -0.060 0.000 0.941 169 N CB 0.493 38.952 38.487 -0.046 0.000 1.200 169 N HN 0.592 nan 8.380 nan 0.000 0.514 170 A N 0.106 122.902 122.820 -0.041 0.000 1.917 170 A HA -0.230 4.092 4.320 0.004 0.000 0.219 170 A C 1.717 179.280 177.584 -0.034 0.000 1.182 170 A CA 1.864 53.881 52.037 -0.034 0.000 0.633 170 A CB -0.910 18.073 19.000 -0.029 0.000 0.819 170 A HN 0.806 nan 8.150 nan 0.000 0.448 171 E N -1.393 118.788 120.200 -0.032 0.000 2.418 171 E HA 0.256 4.608 4.350 0.004 0.000 0.197 171 E C 1.322 177.901 176.600 -0.035 0.000 1.026 171 E CA 0.734 57.120 56.400 -0.024 0.000 0.862 171 E CB -0.317 29.379 29.700 -0.007 0.000 0.799 171 E HN 0.815 nan 8.360 nan 0.000 0.518 172 G N 0.516 109.280 108.800 -0.061 0.000 2.160 172 G HA2 -0.352 3.610 3.960 0.004 0.000 0.251 172 G HA3 -0.352 3.610 3.960 0.004 0.000 0.251 172 G C 1.086 175.915 174.900 -0.120 0.000 1.008 172 G CA 1.031 46.071 45.100 -0.101 0.000 0.724 172 G HN 0.456 nan 8.290 nan 0.000 0.514 173 T N -4.218 110.292 114.554 -0.074 0.000 2.990 173 T HA 0.411 4.763 4.350 0.004 0.000 0.249 173 T C 0.629 175.171 174.700 -0.263 0.000 1.039 173 T CA 1.020 63.065 62.100 -0.092 0.000 1.036 173 T CB 0.552 69.451 68.868 0.052 0.000 0.994 173 T HN 0.513 nan 8.240 nan 0.000 0.489 174 H N -0.516 118.446 119.070 -0.180 0.000 2.806 174 H HA 0.546 5.104 4.556 0.004 0.000 0.367 174 H C -1.635 173.558 175.328 -0.225 0.000 1.136 174 H CA -0.981 54.969 56.048 -0.164 0.000 1.178 174 H CB 1.025 30.706 29.762 -0.136 0.000 1.718 174 H HN 0.123 nan 8.280 nan 0.000 0.540 175 Y N 1.030 121.326 120.300 -0.006 0.000 2.319 175 Y HA 0.331 4.883 4.550 0.004 0.000 0.328 175 Y C 0.088 175.916 175.900 -0.120 0.000 1.133 175 Y CA -0.429 57.624 58.100 -0.077 0.000 1.265 175 Y CB 0.945 39.302 38.460 -0.173 0.000 1.218 175 Y HN 0.294 nan 8.280 nan 0.000 0.508 176 V N 5.937 125.873 119.914 0.037 0.000 2.350 176 V HA 0.251 4.373 4.120 0.004 0.000 0.276 176 V C -0.465 175.581 176.094 -0.080 0.000 1.028 176 V CA -0.686 61.594 62.300 -0.034 0.000 0.860 176 V CB 0.730 32.533 31.823 -0.033 0.000 0.990 176 V HN 0.448 nan 8.190 nan 0.000 0.453 177 L N 5.508 126.652 121.223 -0.132 0.000 2.309 177 L HA 0.584 4.926 4.340 0.004 0.000 0.282 177 L C 0.144 176.942 176.870 -0.120 0.000 1.036 177 L CA 0.120 54.855 54.840 -0.175 0.000 0.806 177 L CB 1.428 43.326 42.059 -0.268 0.000 1.220 177 L HN 0.562 nan 8.230 nan 0.000 0.429 178 N N 2.125 120.762 118.700 -0.105 0.000 2.430 178 N HA 0.782 5.524 4.740 0.004 0.000 0.290 178 N C -0.404 175.059 175.510 -0.078 0.000 1.063 178 N CA -0.171 52.830 53.050 -0.082 0.000 0.883 178 N CB 2.532 40.982 38.487 -0.061 0.000 1.465 178 N HN 0.775 nan 8.380 nan 0.000 0.493 179 G N 1.103 109.854 108.800 -0.082 0.000 2.345 179 G HA2 0.136 4.098 3.960 0.004 0.000 0.285 179 G HA3 0.136 4.098 3.960 0.004 0.000 0.285 179 G C -1.927 172.919 174.900 -0.091 0.000 1.297 179 G CA -0.659 44.396 45.100 -0.076 0.000 0.875 179 G HN 0.376 nan 8.290 nan 0.000 0.506 180 E N 0.130 120.276 120.200 -0.090 0.000 2.278 180 E HA 0.438 4.791 4.350 0.004 0.000 0.272 180 E C -1.015 175.523 176.600 -0.104 0.000 0.890 180 E CA -0.973 55.363 56.400 -0.106 0.000 0.770 180 E CB 2.172 31.810 29.700 -0.104 0.000 1.212 180 E HN 0.260 nan 8.360 nan 0.000 0.415 181 K N 2.393 122.726 120.400 -0.112 0.000 2.182 181 K HA 0.322 4.645 4.320 0.004 0.000 0.262 181 K C -0.574 175.965 176.600 -0.102 0.000 0.957 181 K CA -0.595 55.640 56.287 -0.087 0.000 0.842 181 K CB 2.007 34.466 32.500 -0.069 0.000 1.099 181 K HN 0.506 nan 8.250 nan 0.000 0.438 182 Q N 1.755 121.481 119.800 -0.123 0.000 2.274 182 Q HA 0.235 4.578 4.340 0.004 0.000 0.260 182 Q C -0.807 175.171 176.000 -0.037 0.000 0.974 182 Q CA -0.305 55.353 55.803 -0.242 0.000 0.876 182 Q CB 0.855 29.266 28.738 -0.544 0.000 1.297 182 Q HN 0.488 nan 8.270 nan 0.000 0.446 183 W N 3.500 124.823 121.300 0.039 0.000 4.754 183 W HA -0.169 4.493 4.660 0.004 0.000 0.389 183 W C -1.156 175.404 176.519 0.067 0.000 1.497 183 W CA -0.143 57.238 57.345 0.060 0.000 0.851 183 W CB -1.794 27.717 29.460 0.086 0.000 2.661 183 W HN 0.441 nan 8.180 nan 0.000 1.339 184 I N 1.054 121.754 120.570 0.217 0.000 2.291 184 I HA 0.103 4.275 4.170 0.004 0.000 0.292 184 I C 1.421 177.602 176.117 0.107 0.000 1.064 184 I CA -0.376 61.029 61.300 0.174 0.000 1.269 184 I CB -0.003 38.103 38.000 0.176 0.000 1.418 184 I HN -0.222 nan 8.210 nan 0.000 0.485 185 T N 7.074 121.679 114.554 0.084 0.000 2.940 185 T HA 0.061 4.414 4.350 0.004 0.000 0.309 185 T C 1.012 175.630 174.700 -0.137 0.000 1.056 185 T CA 0.276 62.372 62.100 -0.008 0.000 1.137 185 T CB 0.172 69.044 68.868 0.007 0.000 0.976 185 T HN 0.615 nan 8.240 nan 0.000 0.547 186 N N 0.585 119.091 118.700 -0.324 0.000 2.965 186 N HA -0.182 4.560 4.740 0.004 0.000 0.232 186 N C 1.395 176.358 175.510 -0.912 0.000 0.913 186 N CA 1.215 53.818 53.050 -0.744 0.000 0.981 186 N CB -1.663 36.589 38.487 -0.393 0.000 1.077 186 N HN 0.515 nan 8.380 nan 0.000 0.589 187 S N -0.121 115.303 115.700 -0.460 0.000 2.402 187 S HA -0.120 4.353 4.470 0.004 0.000 0.233 187 S C 1.986 176.417 174.600 -0.282 0.000 1.030 187 S CA 1.386 59.488 58.200 -0.164 0.000 1.003 187 S CB -0.191 63.003 63.200 -0.009 0.000 0.813 187 S HN 0.696 nan 8.310 nan 0.000 0.477 188 A N 0.605 123.075 122.820 -0.584 0.000 2.019 188 A HA 0.009 4.332 4.320 0.004 0.000 0.219 188 A C 1.502 178.982 177.584 -0.174 0.000 1.164 188 A CA 1.422 53.243 52.037 -0.360 0.000 0.644 188 A CB -0.469 18.249 19.000 -0.469 0.000 0.805 188 A HN 0.712 nan 8.150 nan 0.000 0.449 189 F N -3.618 116.271 119.950 -0.102 0.000 2.915 189 F HA 0.684 5.212 4.527 0.003 0.000 0.347 189 F C 0.580 176.330 175.800 -0.083 0.000 1.104 189 F CA -0.993 56.975 58.000 -0.055 0.000 1.126 189 F CB -0.634 38.342 39.000 -0.039 0.000 1.145 189 F HN 0.106 nan 8.300 nan 0.000 0.541 190 A N 1.453 124.137 122.820 -0.226 0.000 2.511 190 A HA 0.231 4.553 4.320 0.004 0.000 0.242 190 A C 0.888 178.345 177.584 -0.211 0.000 1.069 190 A CA 0.260 52.111 52.037 -0.310 0.000 0.763 190 A CB 0.067 18.545 19.000 -0.870 0.000 1.001 190 A HN 0.440 nan 8.150 nan 0.000 0.498 191 D N 0.694 121.009 120.400 -0.141 0.000 2.327 191 D HA 0.116 4.758 4.640 0.004 0.000 0.205 191 D C -0.203 176.042 176.300 -0.092 0.000 0.989 191 D CA 1.005 54.972 54.000 -0.054 0.000 0.873 191 D CB 0.499 41.303 40.800 0.007 0.000 0.955 191 D HN 0.241 nan 8.370 nan 0.000 0.515 192 V N 1.418 121.190 119.914 -0.236 0.000 2.577 192 V HA 0.316 4.438 4.120 0.004 0.000 0.303 192 V C -1.097 174.780 176.094 -0.362 0.000 1.042 192 V CA -0.741 61.438 62.300 -0.201 0.000 0.872 192 V CB 1.966 33.682 31.823 -0.178 0.000 0.998 192 V HN -0.147 nan 8.190 nan 0.000 0.423 193 F N 4.428 124.296 119.950 -0.137 0.000 2.495 193 F HA 0.594 5.123 4.527 0.003 0.000 0.327 193 F C 0.089 175.797 175.800 -0.153 0.000 1.103 193 F CA -0.969 56.960 58.000 -0.118 0.000 0.949 193 F CB 1.681 40.617 39.000 -0.107 0.000 1.142 193 F HN 0.183 nan 8.300 nan 0.000 0.457 194 I N 4.660 125.226 120.570 -0.006 0.000 2.322 194 I HA 0.234 4.406 4.170 0.004 0.000 0.292 194 I C -0.208 175.763 176.117 -0.243 0.000 1.060 194 I CA -0.352 60.861 61.300 -0.145 0.000 1.309 194 I CB 0.430 38.370 38.000 -0.100 0.000 1.415 194 I HN 0.182 nan 8.210 nan 0.000 0.492 195 V N 8.167 127.932 119.914 -0.249 0.000 2.459 195 V HA 0.367 4.489 4.120 0.004 0.000 0.295 195 V C -0.575 175.324 176.094 -0.325 0.000 1.029 195 V CA -0.760 61.421 62.300 -0.198 0.000 0.874 195 V CB 1.695 33.465 31.823 -0.089 0.000 0.985 195 V HN 0.404 nan 8.190 nan 0.000 0.438 196 Y N 2.736 122.906 120.300 -0.218 0.000 2.330 196 Y HA 0.767 5.319 4.550 0.004 0.000 0.336 196 Y C 0.443 176.194 175.900 -0.248 0.000 1.036 196 Y CA -0.263 57.622 58.100 -0.359 0.000 1.125 196 Y CB 1.881 40.016 38.460 -0.541 0.000 1.194 196 Y HN 0.786 nan 8.280 nan 0.000 0.469 197 A N 2.839 125.604 122.820 -0.092 0.000 2.606 197 A HA 0.673 4.995 4.320 0.004 0.000 0.293 197 A C -1.490 176.108 177.584 0.023 0.000 1.082 197 A CA -1.279 50.755 52.037 -0.005 0.000 0.685 197 A CB 1.454 20.433 19.000 -0.036 0.000 1.284 197 A HN 0.686 nan 8.150 nan 0.000 0.408 198 K N 1.571 122.012 120.400 0.068 0.000 2.264 198 K HA 0.431 4.753 4.320 0.004 0.000 0.277 198 K C -0.821 175.837 176.600 0.096 0.000 1.067 198 K CA -0.122 56.227 56.287 0.104 0.000 0.900 198 K CB 1.000 33.564 32.500 0.107 0.000 1.124 198 K HN 0.578 nan 8.250 nan 0.000 0.469 199 I N 4.051 124.712 120.570 0.153 0.000 2.668 199 I HA -0.169 4.003 4.170 0.004 0.000 0.285 199 I C 0.222 176.433 176.117 0.157 0.000 1.168 199 I CA 0.650 62.068 61.300 0.196 0.000 1.424 199 I CB 0.163 38.323 38.000 0.267 0.000 1.377 199 I HN 0.746 nan 8.210 nan 0.000 0.560 200 D N 4.935 125.411 120.400 0.127 0.000 2.983 200 D HA -0.219 4.424 4.640 0.004 0.000 0.225 200 D C 1.105 177.403 176.300 -0.003 0.000 1.174 200 D CA 1.352 55.390 54.000 0.064 0.000 0.831 200 D CB -1.391 39.461 40.800 0.086 0.000 1.104 200 D HN 1.129 nan 8.370 nan 0.000 0.421 201 G N -0.232 108.569 108.800 0.002 0.000 2.155 201 G HA2 -0.392 3.570 3.960 0.004 0.000 0.257 201 G HA3 -0.392 3.570 3.960 0.004 0.000 0.257 201 G C 0.732 175.599 174.900 -0.056 0.000 0.983 201 G CA 1.301 46.391 45.100 -0.016 0.000 0.676 201 G HN 0.511 nan 8.290 nan 0.000 0.528 202 E N -0.759 119.360 120.200 -0.135 0.000 2.444 202 E HA 0.180 4.533 4.350 0.004 0.000 0.203 202 E C 0.571 177.033 176.600 -0.230 0.000 0.847 202 E CA 0.085 56.309 56.400 -0.292 0.000 1.142 202 E CB 0.342 29.663 29.700 -0.631 0.000 1.125 202 E HN 0.538 nan 8.360 nan 0.000 0.521 203 H N 0.237 119.366 119.070 0.099 0.000 2.641 203 H HA 0.170 4.728 4.556 0.004 0.000 0.295 203 H C -0.868 174.545 175.328 0.142 0.000 1.070 203 H CA -0.777 55.338 56.048 0.111 0.000 1.257 203 H CB -0.265 29.542 29.762 0.075 0.000 1.393 203 H HN 0.073 nan 8.280 nan 0.000 0.464 204 F N 3.262 123.290 119.950 0.131 0.000 2.533 204 F HA 0.134 4.664 4.527 0.004 0.000 0.378 204 F C -0.227 175.627 175.800 0.091 0.000 1.070 204 F CA 0.176 58.243 58.000 0.112 0.000 1.172 204 F CB 0.320 39.380 39.000 0.099 0.000 1.085 204 F HN 0.249 nan 8.300 nan 0.000 0.552 205 S N 3.856 119.344 115.700 -0.353 0.000 2.595 205 S HA 0.859 5.331 4.470 0.004 0.000 0.281 205 S C -0.818 173.358 174.600 -0.707 0.000 1.117 205 S CA -0.729 57.191 58.200 -0.467 0.000 0.873 205 S CB 1.706 64.588 63.200 -0.531 0.000 1.108 205 S HN 0.845 nan 8.310 nan 0.000 0.477 206 A N 1.307 123.628 122.820 -0.831 0.000 2.312 206 A HA 0.882 5.204 4.320 0.004 0.000 0.326 206 A C -1.297 175.687 177.584 -1.000 0.000 1.172 206 A CA -0.425 51.036 52.037 -0.961 0.000 0.821 206 A CB 0.146 18.621 19.000 -0.876 0.000 1.166 206 A HN 0.594 nan 8.150 nan 0.000 0.493 207 F N 0.621 120.291 119.950 -0.466 0.000 2.565 207 F HA 0.482 5.011 4.527 0.004 0.000 0.313 207 F C -0.018 175.634 175.800 -0.247 0.000 1.091 207 F CA -0.459 57.363 58.000 -0.298 0.000 0.915 207 F CB 1.983 40.834 39.000 -0.248 0.000 1.208 207 F HN 0.351 nan 8.300 nan 0.000 0.453 208 I N 3.797 124.362 120.570 -0.008 0.000 2.322 208 I HA 0.280 4.452 4.170 0.004 0.000 0.292 208 I C -0.813 175.332 176.117 0.047 0.000 1.060 208 I CA -0.429 60.807 61.300 -0.106 0.000 1.309 208 I CB 0.508 38.334 38.000 -0.291 0.000 1.415 208 I HN 0.196 nan 8.210 nan 0.000 0.492 209 V N 6.709 126.646 119.914 0.039 0.000 2.378 209 V HA 0.241 4.363 4.120 0.004 0.000 0.288 209 V C 0.162 176.233 176.094 -0.038 0.000 1.016 209 V CA -0.822 61.552 62.300 0.123 0.000 0.840 209 V CB 1.408 33.292 31.823 0.103 0.000 0.994 209 V HN 0.655 nan 8.190 nan 0.000 0.431 210 E N 2.801 122.715 120.200 -0.478 0.000 2.338 210 E HA 0.124 4.476 4.350 0.004 0.000 0.272 210 E C 0.573 177.021 176.600 -0.253 0.000 1.029 210 E CA -0.453 55.640 56.400 -0.513 0.000 0.872 210 E CB 1.288 30.408 29.700 -0.967 0.000 1.015 210 E HN 0.505 nan 8.360 nan 0.000 0.417 211 K N 2.365 122.778 120.400 0.022 0.000 2.152 211 K HA -0.193 4.129 4.320 0.004 0.000 0.206 211 K C 0.778 177.389 176.600 0.019 0.000 1.048 211 K CA 1.638 57.996 56.287 0.119 0.000 0.933 211 K CB 0.036 32.667 32.500 0.217 0.000 0.721 211 K HN 0.392 nan 8.250 nan 0.000 0.447 212 D N -0.593 119.782 120.400 -0.040 0.000 2.363 212 D HA -0.086 4.556 4.640 0.004 0.000 0.220 212 D C -0.086 176.280 176.300 0.111 0.000 0.994 212 D CA 0.321 54.331 54.000 0.017 0.000 0.890 212 D CB -0.091 40.720 40.800 0.019 0.000 0.906 212 D HN 0.122 nan 8.370 nan 0.000 0.530 213 Y N 1.173 121.509 120.300 0.059 0.000 2.550 213 Y HA 0.224 4.776 4.550 0.003 0.000 0.343 213 Y C 1.124 177.030 175.900 0.010 0.000 1.245 213 Y CA -1.657 56.468 58.100 0.042 0.000 1.462 213 Y CB -0.045 38.443 38.460 0.047 0.000 1.340 213 Y HN -0.185 nan 8.280 nan 0.000 0.604 214 A N 1.284 124.203 122.820 0.166 0.000 2.498 214 A HA 0.421 4.743 4.320 0.004 0.000 0.239 214 A C 1.333 178.939 177.584 0.036 0.000 1.068 214 A CA 0.513 52.586 52.037 0.060 0.000 0.766 214 A CB -0.854 18.148 19.000 0.004 0.000 1.003 214 A HN 1.589 nan 8.150 nan 0.000 0.497 215 G N 0.444 109.248 108.800 0.007 0.000 2.143 215 G HA2 -0.122 3.840 3.960 0.004 0.000 0.249 215 G HA3 -0.122 3.840 3.960 0.004 0.000 0.249 215 G C 0.049 174.927 174.900 -0.036 0.000 0.981 215 G CA 0.143 45.230 45.100 -0.020 0.000 0.665 215 G HN 1.498 nan 8.290 nan 0.000 0.528 216 V N 1.516 121.414 119.914 -0.025 0.000 2.398 216 V HA 0.816 4.938 4.120 0.004 0.000 0.286 216 V C 0.526 176.573 176.094 -0.079 0.000 1.026 216 V CA 0.272 62.527 62.300 -0.075 0.000 0.868 216 V CB 1.358 33.140 31.823 -0.067 0.000 0.982 216 V HN 1.162 nan 8.190 nan 0.000 0.443 217 S N 2.880 118.510 115.700 -0.116 0.000 2.752 217 S HA 0.866 5.338 4.470 0.004 0.000 0.284 217 S C -0.472 174.056 174.600 -0.120 0.000 1.189 217 S CA -0.334 57.813 58.200 -0.088 0.000 0.835 217 S CB 2.312 65.482 63.200 -0.050 0.000 1.192 217 S HN 0.909 nan 8.310 nan 0.000 0.506 218 T N -1.187 113.324 114.554 -0.072 0.000 2.901 218 T HA 0.791 5.143 4.350 0.004 0.000 0.293 218 T C 0.181 174.860 174.700 -0.036 0.000 1.084 218 T CA -0.211 61.847 62.100 -0.070 0.000 1.008 218 T CB 1.225 70.066 68.868 -0.046 0.000 1.170 218 T HN 1.367 nan 8.240 nan 0.000 0.509 219 S N 0.922 116.603 115.700 -0.032 0.000 2.655 219 S HA 0.627 5.099 4.470 0.004 0.000 0.265 219 S C -2.569 172.042 174.600 0.019 0.000 1.240 219 S CA -1.041 57.154 58.200 -0.008 0.000 0.986 219 S CB -0.440 62.752 63.200 -0.013 0.000 0.985 219 S HN 0.645 nan 8.310 nan 0.000 0.562 220 P HA 0.171 nan 4.420 nan 0.000 0.271 220 P C -0.230 177.119 177.300 0.082 0.000 1.233 220 P CA -0.248 62.893 63.100 0.068 0.000 0.789 220 P CB 0.214 31.959 31.700 0.075 0.000 0.951 221 E N 1.392 121.660 120.200 0.114 0.000 2.437 221 E HA -0.026 4.326 4.350 0.004 0.000 0.263 221 E C 0.328 177.020 176.600 0.153 0.000 1.030 221 E CA 0.404 56.877 56.400 0.123 0.000 0.934 221 E CB 0.237 30.032 29.700 0.158 0.000 0.943 221 E HN 0.372 nan 8.360 nan 0.000 0.444 222 E N 1.722 122.021 120.200 0.166 0.000 2.390 222 E HA 0.061 4.413 4.350 0.004 0.000 0.261 222 E C -0.313 176.412 176.600 0.207 0.000 1.076 222 E CA 0.078 56.595 56.400 0.195 0.000 0.905 222 E CB 0.600 30.447 29.700 0.245 0.000 0.984 222 E HN 0.174 nan 8.360 nan 0.000 0.427 223 K N 2.770 123.274 120.400 0.173 0.000 2.267 223 K HA 0.242 4.565 4.320 0.004 0.000 0.282 223 K C 0.134 176.802 176.600 0.115 0.000 1.078 223 K CA -0.177 56.199 56.287 0.149 0.000 0.903 223 K CB 0.991 33.555 32.500 0.107 0.000 1.111 223 K HN 0.215 nan 8.250 nan 0.000 0.475 227 I N -2.003 118.593 120.570 0.044 0.000 3.906 227 I HA -0.292 3.881 4.170 0.004 0.000 0.126 227 I C 1.131 177.347 176.117 0.165 0.000 1.081 227 I CA 1.500 62.865 61.300 0.108 0.000 2.733 227 I CB -1.286 36.783 38.000 0.116 0.000 1.518 227 I HN 0.557 nan 8.210 nan 0.000 0.341 228 K N 1.414 121.912 120.400 0.163 0.000 2.147 228 K HA -0.136 4.186 4.320 0.004 0.000 0.205 228 K C 2.058 178.892 176.600 0.389 0.000 1.049 228 K CA 1.914 58.350 56.287 0.249 0.000 0.936 228 K CB -0.193 32.393 32.500 0.143 0.000 0.722 228 K HN 0.976 nan 8.250 nan 0.000 0.446 229 C N -0.118 119.376 119.300 0.324 0.000 2.539 229 C HA 0.133 4.595 4.460 0.004 0.000 0.271 229 C C 1.239 176.553 174.990 0.539 0.000 1.412 229 C CA -0.960 58.311 59.018 0.421 0.000 1.729 229 C CB -1.001 26.936 27.740 0.328 0.000 1.739 229 C HN 0.081 nan 8.230 nan 0.000 0.570 230 S N 1.639 117.578 115.700 0.399 0.000 2.474 230 S HA 0.390 4.862 4.470 0.004 0.000 0.276 230 S C 0.245 174.977 174.600 0.220 0.000 1.227 230 S CA -0.030 58.361 58.200 0.319 0.000 1.050 230 S CB 0.435 63.770 63.200 0.226 0.000 0.939 230 S HN 0.702 nan 8.310 nan 0.000 0.490 231 S N 4.055 119.747 115.700 -0.013 0.000 2.549 231 S HA 0.384 4.856 4.470 0.004 0.000 0.283 231 S C -0.442 174.052 174.600 -0.177 0.000 1.320 231 S CA -0.008 57.961 58.200 -0.385 0.000 1.058 231 S CB 0.039 62.584 63.200 -1.092 0.000 0.882 231 S HN 0.783 nan 8.310 nan 0.000 0.498 232 T N 6.221 120.727 114.554 -0.080 0.000 3.170 232 T HA 0.473 4.825 4.350 0.004 0.000 0.315 232 T C -0.734 174.011 174.700 0.074 0.000 0.967 232 T CA -0.672 61.455 62.100 0.045 0.000 1.024 232 T CB 0.868 69.817 68.868 0.136 0.000 1.018 232 T HN 0.707 nan 8.240 nan 0.000 0.449 233 R N 0.810 121.347 120.500 0.061 0.000 2.817 233 R HA 0.681 5.023 4.340 0.004 0.000 0.268 233 R C -0.692 175.625 176.300 0.029 0.000 1.027 233 R CA -1.045 55.082 56.100 0.044 0.000 0.928 233 R CB 1.514 31.811 30.300 -0.005 0.000 1.228 233 R HN 0.398 nan 8.270 nan 0.000 0.469 234 T N 1.983 116.526 114.554 -0.018 0.000 2.832 234 T HA 0.181 4.534 4.350 0.004 0.000 0.296 234 T C -0.439 174.203 174.700 -0.098 0.000 0.968 234 T CA -0.306 61.751 62.100 -0.071 0.000 1.107 234 T CB 0.467 69.278 68.868 -0.096 0.000 0.916 234 T HN 0.163 nan 8.240 nan 0.000 0.517 235 L N 5.702 126.839 121.223 -0.143 0.000 2.278 235 L HA 0.479 4.821 4.340 0.004 0.000 0.287 235 L C -0.699 176.045 176.870 -0.210 0.000 1.072 235 L CA -0.029 54.656 54.840 -0.258 0.000 0.819 235 L CB -0.034 41.783 42.059 -0.402 0.000 1.176 235 L HN 0.565 nan 8.230 nan 0.000 0.435 236 I N 6.606 127.062 120.570 -0.190 0.000 2.321 236 I HA 0.282 4.454 4.170 0.004 0.000 0.291 236 I C -0.671 175.358 176.117 -0.146 0.000 0.998 236 I CA -0.397 60.819 61.300 -0.140 0.000 1.227 236 I CB 0.977 38.915 38.000 -0.103 0.000 1.368 236 I HN 0.445 nan 8.210 nan 0.000 0.466 237 L N 7.242 128.386 121.223 -0.131 0.000 2.294 237 L HA 0.460 4.802 4.340 0.004 0.000 0.283 237 L C -0.262 176.553 176.870 -0.092 0.000 1.015 237 L CA -0.312 54.455 54.840 -0.121 0.000 0.831 237 L CB 0.871 42.847 42.059 -0.138 0.000 1.217 237 L HN 0.579 nan 8.230 nan 0.000 0.420 238 E N 3.591 123.745 120.200 -0.076 0.000 2.255 238 E HA 0.146 4.499 4.350 0.004 0.000 0.245 238 E C -1.090 175.477 176.600 -0.056 0.000 0.909 238 E CA -0.608 55.756 56.400 -0.061 0.000 0.747 238 E CB 1.063 30.733 29.700 -0.051 0.000 1.215 238 E HN 0.478 nan 8.360 nan 0.000 0.424 239 D N 1.623 121.988 120.400 -0.059 0.000 2.686 239 D HA -0.205 4.438 4.640 0.004 0.000 0.235 239 D C -0.314 175.950 176.300 -0.060 0.000 1.160 239 D CA 0.925 54.889 54.000 -0.059 0.000 0.645 239 D CB -1.006 39.762 40.800 -0.052 0.000 1.039 239 D HN 0.528 nan 8.370 nan 0.000 0.423 240 A N 0.569 123.349 122.820 -0.067 0.000 2.492 240 A HA 0.368 4.690 4.320 0.004 0.000 0.254 240 A C 0.727 178.279 177.584 -0.054 0.000 1.091 240 A CA -0.073 51.934 52.037 -0.049 0.000 0.768 240 A CB 0.406 19.370 19.000 -0.060 0.000 1.028 240 A HN 0.381 nan 8.150 nan 0.000 0.498 241 L N 3.956 125.153 121.223 -0.044 0.000 2.260 241 L HA 0.360 4.702 4.340 0.004 0.000 0.289 241 L C -0.711 176.081 176.870 -0.130 0.000 1.057 241 L CA -0.477 54.319 54.840 -0.072 0.000 0.811 241 L CB 1.000 42.965 42.059 -0.156 0.000 1.184 241 L HN 0.420 nan 8.230 nan 0.000 0.429 242 V N 5.185 125.061 119.914 -0.063 0.000 2.444 242 V HA 0.335 4.457 4.120 0.004 0.000 0.294 242 V C -2.159 173.876 176.094 -0.098 0.000 1.022 242 V CA -2.039 60.178 62.300 -0.139 0.000 0.850 242 V CB 1.796 33.602 31.823 -0.029 0.000 0.992 242 V HN 0.567 nan 8.190 nan 0.000 0.426 243 P HA 0.072 nan 4.420 nan 0.000 0.266 243 P C 0.826 178.068 177.300 -0.097 0.000 1.195 243 P CA 0.008 62.843 63.100 -0.443 0.000 0.768 243 P CB 0.734 32.261 31.700 -0.289 0.000 0.838 244 K N 3.183 123.497 120.400 -0.142 0.000 2.089 244 K HA -0.237 4.085 4.320 0.004 0.000 0.210 244 K C 1.533 178.214 176.600 0.135 0.000 1.048 244 K CA 1.718 58.035 56.287 0.050 0.000 0.926 244 K CB -0.019 32.424 32.500 -0.096 0.000 0.714 244 K HN 0.571 nan 8.250 nan 0.000 0.448 245 E N -0.239 119.986 120.200 0.041 0.000 2.511 245 E HA -0.131 4.222 4.350 0.004 0.000 0.196 245 E C 0.369 177.025 176.600 0.093 0.000 1.066 245 E CA 0.785 57.220 56.400 0.057 0.000 0.871 245 E CB -0.119 29.599 29.700 0.029 0.000 0.863 245 E HN 0.266 nan 8.360 nan 0.000 0.520 246 N N 0.762 119.542 118.700 0.134 0.000 2.336 246 N HA 0.094 4.836 4.740 0.004 0.000 0.189 246 N C -0.019 175.543 175.510 0.088 0.000 1.113 246 N CA -0.171 52.968 53.050 0.148 0.000 0.858 246 N CB 0.075 38.697 38.487 0.226 0.000 0.970 246 N HN 0.152 nan 8.380 nan 0.000 0.471 247 L N 1.278 122.533 121.223 0.053 0.000 2.513 247 L HA 0.131 4.473 4.340 0.004 0.000 0.272 247 L C -0.447 176.283 176.870 -0.234 0.000 1.187 247 L CA -0.013 54.682 54.840 -0.242 0.000 0.895 247 L CB 0.259 42.199 42.059 -0.198 0.000 1.147 247 L HN 0.005 nan 8.230 nan 0.000 0.483 248 L N 7.185 128.186 121.223 -0.369 0.000 2.287 248 L HA 0.794 5.137 4.340 0.004 0.000 0.287 248 L C 0.542 177.260 176.870 -0.253 0.000 1.022 248 L CA 1.027 55.719 54.840 -0.245 0.000 0.814 248 L CB 0.587 42.489 42.059 -0.261 0.000 1.217 248 L HN 0.957 nan 8.230 nan 0.000 0.420 249 G N 3.852 112.573 108.800 -0.131 0.000 2.528 249 G HA2 -0.211 3.752 3.960 0.004 0.000 0.262 249 G HA3 -0.211 3.752 3.960 0.004 0.000 0.262 249 G C -0.300 174.518 174.900 -0.136 0.000 1.200 249 G CA 0.082 45.115 45.100 -0.112 0.000 0.951 249 G HN 0.781 nan 8.290 nan 0.000 0.566 250 E N -0.296 119.819 120.200 -0.141 0.000 2.256 250 E HA 0.534 4.886 4.350 0.004 0.000 0.267 250 E C 0.279 176.801 176.600 -0.130 0.000 0.892 250 E CA -0.845 55.489 56.400 -0.109 0.000 0.775 250 E CB 1.604 31.265 29.700 -0.064 0.000 1.207 250 E HN 0.469 nan 8.360 nan 0.000 0.420 251 I N 1.898 122.399 120.570 -0.115 0.000 2.752 251 I HA -0.081 4.091 4.170 0.004 0.000 0.289 251 I C 1.487 177.568 176.117 -0.060 0.000 1.197 251 I CA 1.522 62.755 61.300 -0.111 0.000 1.432 251 I CB 0.156 38.101 38.000 -0.091 0.000 1.359 251 I HN 0.943 nan 8.210 nan 0.000 0.571 252 G N 4.917 113.732 108.800 0.024 0.000 2.189 252 G HA2 -0.333 3.629 3.960 0.004 0.000 0.267 252 G HA3 -0.333 3.629 3.960 0.004 0.000 0.267 252 G C 0.716 175.730 174.900 0.189 0.000 0.975 252 G CA 0.222 45.416 45.100 0.158 0.000 0.644 252 G HN 0.696 nan 8.290 nan 0.000 0.537 253 K N 0.372 120.822 120.400 0.083 0.000 2.498 253 K HA 0.362 4.684 4.320 0.004 0.000 0.207 253 K C 2.222 178.805 176.600 -0.028 0.000 1.033 253 K CA 0.258 56.570 56.287 0.042 0.000 1.138 253 K CB 0.318 32.782 32.500 -0.059 0.000 0.860 253 K HN 0.259 nan 8.250 nan 0.000 0.490 254 G N 1.789 110.673 108.800 0.140 0.000 2.469 254 G HA2 -0.317 3.645 3.960 0.004 0.000 0.220 254 G HA3 -0.317 3.645 3.960 0.004 0.000 0.220 254 G C 1.397 176.552 174.900 0.425 0.000 1.136 254 G CA 1.060 46.288 45.100 0.213 0.000 0.759 254 G HN 0.549 nan 8.290 nan 0.000 0.562 255 H N 0.571 119.910 119.070 0.449 0.000 2.422 255 H HA -0.002 4.556 4.556 0.004 0.000 0.298 255 H C 2.362 177.752 175.328 0.103 0.000 1.098 255 H CA 1.199 57.348 56.048 0.167 0.000 1.315 255 H CB -0.515 29.210 29.762 -0.062 0.000 1.382 255 H HN 0.425 nan 8.280 nan 0.000 0.523 256 I N 0.788 120.978 120.570 -0.633 0.000 2.315 256 I HA -0.215 3.957 4.170 0.004 0.000 0.248 256 I C 2.629 178.595 176.117 -0.251 0.000 1.117 256 I CA 1.039 62.101 61.300 -0.398 0.000 1.404 256 I CB -0.198 37.545 38.000 -0.428 0.000 1.071 256 I HN 0.147 nan 8.210 nan 0.000 0.419 257 I N 0.822 121.161 120.570 -0.385 0.000 2.202 257 I HA -0.249 3.923 4.170 0.004 0.000 0.242 257 I C 2.851 178.977 176.117 0.015 0.000 1.091 257 I CA 1.330 62.327 61.300 -0.505 0.000 1.368 257 I CB -0.499 37.237 38.000 -0.440 0.000 1.058 257 I HN 0.152 nan 8.210 nan 0.000 0.410 258 A N 0.938 123.872 122.820 0.189 0.000 1.883 258 A HA -0.275 4.047 4.320 0.004 0.000 0.217 258 A C 2.262 179.927 177.584 0.135 0.000 1.186 258 A CA 1.747 53.889 52.037 0.175 0.000 0.624 258 A CB -1.076 17.902 19.000 -0.037 0.000 0.822 258 A HN 0.487 nan 8.150 nan 0.000 0.444 259 F N 1.415 121.369 119.950 0.008 0.000 2.046 259 F HA -0.230 4.299 4.527 0.004 0.000 0.297 259 F C 2.134 177.942 175.800 0.014 0.000 1.123 259 F CA 2.266 60.268 58.000 0.003 0.000 1.199 259 F CB -0.479 38.524 39.000 0.006 0.000 0.972 259 F HN 0.220 nan 8.300 nan 0.000 0.474 260 N N 0.842 119.514 118.700 -0.046 0.000 2.120 260 N HA -0.175 4.567 4.740 0.004 0.000 0.188 260 N C 1.936 177.386 175.510 -0.099 0.000 1.024 260 N CA 1.682 54.659 53.050 -0.122 0.000 0.852 260 N CB -0.195 38.477 38.487 0.309 0.000 1.003 260 N HN 0.292 nan 8.380 nan 0.000 0.424 261 I N 1.265 121.833 120.570 -0.003 0.000 2.315 261 I HA -0.172 4.000 4.170 0.004 0.000 0.248 261 I C 2.382 178.386 176.117 -0.188 0.000 1.117 261 I CA 0.507 61.770 61.300 -0.061 0.000 1.404 261 I CB -1.159 36.818 38.000 -0.038 0.000 1.071 261 I HN 0.102 nan 8.210 nan 0.000 0.419 262 L N 1.769 122.881 121.223 -0.185 0.000 2.081 262 L HA -0.222 4.120 4.340 0.004 0.000 0.212 262 L C 2.119 178.864 176.870 -0.208 0.000 1.080 262 L CA 1.883 56.607 54.840 -0.194 0.000 0.754 262 L CB -0.934 41.043 42.059 -0.137 0.000 0.893 262 L HN 0.232 nan 8.230 nan 0.000 0.433 263 N N 0.009 118.546 118.700 -0.271 0.000 2.120 263 N HA -0.176 4.567 4.740 0.004 0.000 0.188 263 N C 1.964 177.442 175.510 -0.055 0.000 1.024 263 N CA 2.128 55.060 53.050 -0.196 0.000 0.852 263 N CB -0.336 37.983 38.487 -0.280 0.000 1.003 263 N HN 0.463 nan 8.380 nan 0.000 0.424 264 I N 0.609 121.128 120.570 -0.085 0.000 2.252 264 I HA -0.115 4.058 4.170 0.004 0.000 0.245 264 I C 2.455 178.337 176.117 -0.392 0.000 1.102 264 I CA 1.080 62.302 61.300 -0.130 0.000 1.385 264 I CB -0.594 37.367 38.000 -0.064 0.000 1.064 264 I HN 0.125 nan 8.210 nan 0.000 0.414 265 G N 0.742 109.361 108.800 -0.302 0.000 2.440 265 G HA2 -0.233 3.730 3.960 0.004 0.000 0.218 265 G HA3 -0.233 3.730 3.960 0.004 0.000 0.218 265 G C 1.798 176.544 174.900 -0.257 0.000 1.154 265 G CA 0.508 45.416 45.100 -0.321 0.000 0.767 265 G HN 0.275 nan 8.290 nan 0.000 0.552 266 R N -0.438 119.961 120.500 -0.169 0.000 2.080 266 R HA -0.141 4.201 4.340 0.004 0.000 0.236 266 R C 2.516 178.801 176.300 -0.025 0.000 1.137 266 R CA 1.903 57.959 56.100 -0.074 0.000 0.943 266 R CB -0.688 29.594 30.300 -0.030 0.000 0.846 266 R HN 0.706 nan 8.270 nan 0.000 0.431 267 Y N 0.443 120.708 120.300 -0.058 0.000 2.314 267 Y HA 0.061 4.613 4.550 0.004 0.000 0.293 267 Y C 1.727 177.596 175.900 -0.052 0.000 1.129 267 Y CA 0.612 58.686 58.100 -0.042 0.000 1.201 267 Y CB -0.031 38.410 38.460 -0.032 0.000 0.999 267 Y HN -0.238 nan 8.280 nan 0.000 0.541 268 K N 0.737 120.771 120.400 -0.610 0.000 2.097 268 K HA -0.126 4.196 4.320 0.004 0.000 0.205 268 K C 2.003 178.499 176.600 -0.174 0.000 1.050 268 K CA 1.232 57.257 56.287 -0.436 0.000 0.938 268 K CB -0.592 31.609 32.500 -0.499 0.000 0.718 268 K HN 0.404 nan 8.250 nan 0.000 0.442 269 L N 0.960 122.096 121.223 -0.145 0.000 2.046 269 L HA -0.065 4.278 4.340 0.004 0.000 0.208 269 L C 2.182 179.057 176.870 0.008 0.000 1.077 269 L CA 2.096 56.908 54.840 -0.047 0.000 0.747 269 L CB -1.120 40.921 42.059 -0.030 0.000 0.896 269 L HN 0.214 nan 8.230 nan 0.000 0.432 270 G N -1.038 107.775 108.800 0.022 0.000 2.476 270 G HA2 -0.253 3.709 3.960 0.004 0.000 0.218 270 G HA3 -0.253 3.709 3.960 0.004 0.000 0.218 270 G C 1.571 176.490 174.900 0.032 0.000 1.164 270 G CA 1.220 46.352 45.100 0.054 0.000 0.768 270 G HN 0.339 nan 8.290 nan 0.000 0.560 271 V N 1.503 121.423 119.914 0.009 0.000 2.343 271 V HA -0.075 4.047 4.120 0.004 0.000 0.247 271 V C 3.145 179.260 176.094 0.036 0.000 1.051 271 V CA 2.039 64.328 62.300 -0.018 0.000 1.036 271 V CB -1.023 30.775 31.823 -0.042 0.000 0.654 271 V HN 0.461 nan 8.190 nan 0.000 0.451 272 G N 0.396 109.218 108.800 0.037 0.000 2.446 272 G HA2 -0.329 3.633 3.960 0.004 0.000 0.217 272 G HA3 -0.329 3.633 3.960 0.004 0.000 0.217 272 G C 1.794 176.731 174.900 0.062 0.000 1.168 272 G CA 1.836 46.975 45.100 0.065 0.000 0.771 272 G HN 0.574 nan 8.290 nan 0.000 0.551 273 T N -0.780 113.802 114.554 0.047 0.000 2.833 273 T HA -0.093 4.259 4.350 0.004 0.000 0.269 273 T C 2.255 176.963 174.700 0.014 0.000 1.054 273 T CA 1.428 63.546 62.100 0.031 0.000 1.135 273 T CB -0.432 68.448 68.868 0.020 0.000 0.869 273 T HN 0.025 nan 8.240 nan 0.000 0.466 274 V N 1.962 121.887 119.914 0.019 0.000 2.358 274 V HA 0.012 4.134 4.120 0.004 0.000 0.246 274 V C 3.097 179.191 176.094 0.000 0.000 1.047 274 V CA 1.782 64.080 62.300 -0.002 0.000 1.035 274 V CB -1.479 30.364 31.823 0.035 0.000 0.658 274 V HN 0.682 nan 8.190 nan 0.000 0.452 275 G N -0.334 108.498 108.800 0.054 0.000 2.446 275 G HA2 -0.263 3.699 3.960 0.004 0.000 0.217 275 G HA3 -0.263 3.699 3.960 0.004 0.000 0.217 275 G C 1.826 176.751 174.900 0.042 0.000 1.168 275 G CA 1.315 46.454 45.100 0.065 0.000 0.771 275 G HN 0.534 nan 8.290 nan 0.000 0.551 276 S N 1.076 116.801 115.700 0.042 0.000 2.383 276 S HA 0.061 4.534 4.470 0.004 0.000 0.227 276 S C 2.736 177.346 174.600 0.017 0.000 1.026 276 S CA 1.060 59.282 58.200 0.037 0.000 0.981 276 S CB -0.299 62.924 63.200 0.040 0.000 0.818 276 S HN 0.598 nan 8.310 nan 0.000 0.472 277 A N 1.939 124.753 122.820 -0.009 0.000 1.930 277 A HA -0.094 4.228 4.320 0.004 0.000 0.217 277 A C 2.052 179.611 177.584 -0.043 0.000 1.175 277 A CA 1.285 53.307 52.037 -0.026 0.000 0.627 277 A CB -0.372 18.593 19.000 -0.058 0.000 0.815 277 A HN 0.420 nan 8.150 nan 0.000 0.443 278 K N -0.891 119.457 120.400 -0.087 0.000 2.057 278 K HA -0.170 4.152 4.320 0.004 0.000 0.207 278 K C 2.332 178.960 176.600 0.048 0.000 1.049 278 K CA 1.528 57.771 56.287 -0.073 0.000 0.931 278 K CB -0.137 32.315 32.500 -0.080 0.000 0.714 278 K HN 0.324 nan 8.250 nan 0.000 0.440 279 R N 1.376 121.905 120.500 0.048 0.000 2.075 279 R HA -0.059 4.283 4.340 0.004 0.000 0.232 279 R C 1.983 178.331 176.300 0.080 0.000 1.126 279 R CA 1.716 57.858 56.100 0.069 0.000 0.963 279 R CB -0.723 29.612 30.300 0.058 0.000 0.858 279 R HN 0.184 nan 8.270 nan 0.000 0.435 280 A N -0.170 122.690 122.820 0.067 0.000 1.908 280 A HA -0.128 4.194 4.320 0.004 0.000 0.218 280 A C 2.345 179.998 177.584 0.114 0.000 1.181 280 A CA 1.893 53.978 52.037 0.080 0.000 0.627 280 A CB -0.823 18.213 19.000 0.059 0.000 0.818 280 A HN 0.197 nan 8.150 nan 0.000 0.445 281 V N -0.052 119.932 119.914 0.117 0.000 2.343 281 V HA -0.276 3.846 4.120 0.004 0.000 0.247 281 V C 2.546 178.738 176.094 0.164 0.000 1.051 281 V CA 2.375 64.769 62.300 0.155 0.000 1.036 281 V CB -0.679 31.261 31.823 0.195 0.000 0.654 281 V HN 0.805 nan 8.190 nan 0.000 0.451 282 E N 0.605 120.897 120.200 0.154 0.000 2.031 282 E HA -0.239 4.113 4.350 0.004 0.000 0.193 282 E C 2.216 178.903 176.600 0.145 0.000 0.994 282 E CA 2.155 58.642 56.400 0.144 0.000 0.800 282 E CB -0.240 29.537 29.700 0.129 0.000 0.752 282 E HN 0.737 nan 8.360 nan 0.000 0.447 283 I N -1.134 119.529 120.570 0.155 0.000 2.493 283 I HA -0.127 4.045 4.170 0.004 0.000 0.254 283 I C 2.026 178.311 176.117 0.279 0.000 1.160 283 I CA 1.165 62.585 61.300 0.201 0.000 1.445 283 I CB -0.147 37.969 38.000 0.193 0.000 1.086 283 I HN -0.052 nan 8.210 nan 0.000 0.433 284 S N 1.638 117.494 115.700 0.261 0.000 2.387 284 S HA 0.081 4.553 4.470 0.004 0.000 0.226 284 S C 2.310 177.016 174.600 0.176 0.000 1.026 284 S CA 1.166 59.523 58.200 0.261 0.000 0.972 284 S CB -0.254 63.080 63.200 0.224 0.000 0.814 284 S HN 0.688 nan 8.310 nan 0.000 0.477 285 A N 1.574 124.484 122.820 0.150 0.000 1.898 285 A HA -0.130 4.192 4.320 0.004 0.000 0.216 285 A C 2.104 179.735 177.584 0.079 0.000 1.181 285 A CA 1.215 53.316 52.037 0.107 0.000 0.620 285 A CB -0.611 18.453 19.000 0.108 0.000 0.819 285 A HN 0.497 nan 8.150 nan 0.000 0.442 286 Q N -1.971 117.888 119.800 0.098 0.000 2.084 286 Q HA -0.215 4.127 4.340 0.004 0.000 0.202 286 Q C 2.017 178.047 176.000 0.050 0.000 0.978 286 Q CA 1.955 57.802 55.803 0.073 0.000 0.844 286 Q CB -0.356 28.441 28.738 0.099 0.000 0.898 286 Q HN 0.839 nan 8.270 nan 0.000 0.426 287 Y N 0.654 120.927 120.300 -0.045 0.000 2.200 287 Y HA -0.210 4.342 4.550 0.004 0.000 0.290 287 Y C 2.258 178.073 175.900 -0.142 0.000 1.137 287 Y CA 1.245 59.254 58.100 -0.152 0.000 1.163 287 Y CB -0.265 37.930 38.460 -0.442 0.000 0.988 287 Y HN 0.102 nan 8.280 nan 0.000 0.518 288 A N 0.581 123.377 122.820 -0.039 0.000 1.948 288 A HA -0.263 4.059 4.320 0.004 0.000 0.220 288 A C 1.960 179.456 177.584 -0.145 0.000 1.177 288 A CA 2.113 54.105 52.037 -0.075 0.000 0.636 288 A CB -0.778 18.234 19.000 0.020 0.000 0.815 288 A HN 0.583 nan 8.150 nan 0.000 0.449 289 N N -1.004 117.628 118.700 -0.115 0.000 2.331 289 N HA -0.101 4.641 4.740 0.004 0.000 0.180 289 N C 1.795 177.212 175.510 -0.155 0.000 1.019 289 N CA 1.309 54.290 53.050 -0.114 0.000 0.881 289 N CB -0.212 38.236 38.487 -0.066 0.000 0.972 289 N HN 0.793 nan 8.380 nan 0.000 0.435 290 Q N 0.118 119.785 119.800 -0.222 0.000 2.226 290 Q HA 0.046 4.388 4.340 0.004 0.000 0.199 290 Q C 0.292 176.092 176.000 -0.332 0.000 0.945 290 Q CA 0.052 55.707 55.803 -0.247 0.000 0.861 290 Q CB 0.346 28.941 28.738 -0.238 0.000 0.953 290 Q HN -0.031 nan 8.270 nan 0.000 0.490 291 R N 2.053 122.235 120.500 -0.530 0.000 2.316 291 R HA 0.072 4.415 4.340 0.004 0.000 0.314 291 R C -1.112 175.039 176.300 -0.249 0.000 1.069 291 R CA 0.375 56.169 56.100 -0.510 0.000 0.959 291 R CB 0.423 30.223 30.300 -0.834 0.000 0.987 291 R HN 0.141 nan 8.270 nan 0.000 0.446 292 Q N 3.403 123.110 119.800 -0.156 0.000 2.274 292 Q HA 0.366 4.708 4.340 0.004 0.000 0.260 292 Q C -0.619 175.376 176.000 -0.009 0.000 0.974 292 Q CA -0.973 54.785 55.803 -0.074 0.000 0.876 292 Q CB 2.318 31.016 28.738 -0.067 0.000 1.297 292 Q HN 0.509 nan 8.270 nan 0.000 0.446 293 Q N 0.986 120.843 119.800 0.096 0.000 2.416 293 Q HA 0.320 4.663 4.340 0.004 0.000 0.281 293 Q C -0.735 175.419 176.000 0.257 0.000 1.067 293 Q CA -0.740 55.099 55.803 0.059 0.000 0.809 293 Q CB 1.732 30.542 28.738 0.120 0.000 1.418 293 Q HN 0.698 nan 8.270 nan 0.000 0.411 294 F N 1.012 121.050 119.950 0.146 0.000 3.090 294 F HA -0.303 4.227 4.527 0.004 0.000 0.282 294 F C 0.689 176.558 175.800 0.114 0.000 0.923 294 F CA 0.807 58.890 58.000 0.138 0.000 0.977 294 F CB -1.153 37.960 39.000 0.188 0.000 0.954 294 F HN 0.586 nan 8.300 nan 0.000 0.695 295 K N -1.709 118.779 120.400 0.146 0.000 3.341 295 K HA -0.240 4.082 4.320 0.004 0.000 0.305 295 K C 0.295 176.931 176.600 0.059 0.000 1.270 295 K CA 1.528 57.864 56.287 0.082 0.000 0.897 295 K CB -1.686 30.861 32.500 0.079 0.000 1.264 295 K HN 0.879 nan 8.250 nan 0.000 0.468 296 Q N -2.003 117.832 119.800 0.059 0.000 2.462 296 Q HA 0.593 4.935 4.340 0.004 0.000 0.285 296 Q C -3.122 172.790 176.000 -0.147 0.000 1.035 296 Q CA -2.466 53.303 55.803 -0.056 0.000 0.799 296 Q CB 2.379 31.065 28.738 -0.087 0.000 1.452 296 Q HN -0.266 nan 8.270 nan 0.000 0.404 297 P HA -0.017 nan 4.420 nan 0.000 0.264 297 P C 0.721 177.782 177.300 -0.398 0.000 1.183 297 P CA 0.217 63.179 63.100 -0.229 0.000 0.763 297 P CB 0.294 31.882 31.700 -0.187 0.000 0.807 298 I N 0.926 121.314 120.570 -0.303 0.000 2.700 298 I HA -0.166 4.007 4.170 0.004 0.000 0.261 298 I C 1.687 177.632 176.117 -0.286 0.000 1.219 298 I CA 1.304 62.409 61.300 -0.325 0.000 1.463 298 I CB -0.814 37.270 38.000 0.141 0.000 1.092 298 I HN 0.188 nan 8.210 nan 0.000 0.452 299 A N 1.950 124.647 122.820 -0.206 0.000 2.032 299 A HA -0.173 4.150 4.320 0.004 0.000 0.221 299 A C 2.283 179.771 177.584 -0.161 0.000 1.165 299 A CA 1.401 53.363 52.037 -0.125 0.000 0.645 299 A CB -0.539 18.401 19.000 -0.101 0.000 0.807 299 A HN 0.435 nan 8.150 nan 0.000 0.453 300 R N -1.079 119.220 120.500 -0.333 0.000 2.236 300 R HA 0.112 4.454 4.340 0.004 0.000 0.208 300 R C -0.331 175.847 176.300 -0.205 0.000 1.036 300 R CA 0.026 55.954 56.100 -0.287 0.000 1.001 300 R CB -0.602 29.496 30.300 -0.338 0.000 0.896 300 R HN 0.594 nan 8.270 nan 0.000 0.464 301 F N 1.522 121.486 119.950 0.025 0.000 2.467 301 F HA 0.167 4.697 4.527 0.004 0.000 0.362 301 F C -1.061 174.754 175.800 0.024 0.000 1.090 301 F CA -2.397 55.615 58.000 0.019 0.000 1.202 301 F CB 0.807 39.823 39.000 0.026 0.000 1.113 301 F HN -0.194 nan 8.300 nan 0.000 0.541 302 P HA -0.172 nan 4.420 nan 0.000 0.219 302 P C 1.675 179.052 177.300 0.128 0.000 1.146 302 P CA 1.273 64.451 63.100 0.129 0.000 0.808 302 P CB 0.204 31.960 31.700 0.093 0.000 0.779 303 L N -1.485 119.823 121.223 0.142 0.000 2.156 303 L HA -0.116 4.226 4.340 0.004 0.000 0.208 303 L C 2.110 179.063 176.870 0.139 0.000 1.095 303 L CA 1.041 55.951 54.840 0.117 0.000 0.770 303 L CB -0.641 41.469 42.059 0.085 0.000 0.914 303 L HN -0.014 nan 8.230 nan 0.000 0.439 304 I N -0.203 120.473 120.570 0.177 0.000 2.286 304 I HA -0.240 3.932 4.170 0.004 0.000 0.245 304 I C 2.510 178.705 176.117 0.131 0.000 1.104 304 I CA 1.328 62.724 61.300 0.161 0.000 1.397 304 I CB -1.035 37.077 38.000 0.186 0.000 1.072 304 I HN 0.376 nan 8.210 nan 0.000 0.417 305 Q N 0.358 120.229 119.800 0.118 0.000 2.096 305 Q HA -0.257 4.085 4.340 0.004 0.000 0.204 305 Q C 2.165 178.236 176.000 0.118 0.000 0.982 305 Q CA 1.808 57.672 55.803 0.102 0.000 0.850 305 Q CB -0.196 28.590 28.738 0.081 0.000 0.901 305 Q HN 0.528 nan 8.270 nan 0.000 0.422 306 E N 1.232 121.504 120.200 0.120 0.000 2.031 306 E HA -0.221 4.131 4.350 0.004 0.000 0.193 306 E C 1.755 178.453 176.600 0.164 0.000 0.994 306 E CA 1.105 57.583 56.400 0.130 0.000 0.800 306 E CB 0.143 29.913 29.700 0.117 0.000 0.752 306 E HN 0.211 nan 8.360 nan 0.000 0.447 307 K N 0.325 120.823 120.400 0.164 0.000 2.015 307 K HA -0.209 4.113 4.320 0.004 0.000 0.216 307 K C 2.341 179.065 176.600 0.206 0.000 1.052 307 K CA 1.858 58.257 56.287 0.187 0.000 0.937 307 K CB -0.373 32.207 32.500 0.133 0.000 0.719 307 K HN 0.221 nan 8.250 nan 0.000 0.446 308 L N 0.385 121.712 121.223 0.173 0.000 2.079 308 L HA -0.208 4.135 4.340 0.004 0.000 0.210 308 L C 2.637 179.631 176.870 0.207 0.000 1.081 308 L CA 1.176 56.124 54.840 0.180 0.000 0.752 308 L CB -0.600 41.550 42.059 0.151 0.000 0.896 308 L HN 0.275 nan 8.230 nan 0.000 0.433 309 A N -0.483 122.456 122.820 0.197 0.000 1.930 309 A HA -0.088 4.235 4.320 0.004 0.000 0.217 309 A C 1.311 179.036 177.584 0.236 0.000 1.175 309 A CA 0.788 52.957 52.037 0.219 0.000 0.627 309 A CB -0.465 18.642 19.000 0.178 0.000 0.815 309 A HN 0.371 nan 8.150 nan 0.000 0.443 313 A N 0.856 123.660 122.820 -0.026 0.000 1.898 313 A HA -0.030 4.293 4.320 0.004 0.000 0.216 313 A C 1.907 179.510 177.584 0.032 0.000 1.181 313 A CA 1.961 53.987 52.037 -0.019 0.000 0.620 313 A CB -0.477 18.700 19.000 0.295 0.000 0.819 313 A HN 0.494 nan 8.150 nan 0.000 0.442 314 K N -0.808 119.641 120.400 0.082 0.000 2.097 314 K HA -0.075 4.247 4.320 0.004 0.000 0.205 314 K C 2.032 178.592 176.600 -0.067 0.000 1.050 314 K CA 1.672 57.977 56.287 0.030 0.000 0.938 314 K CB -0.352 32.151 32.500 0.004 0.000 0.718 314 K HN 0.440 nan 8.250 nan 0.000 0.442 315 T N 0.473 114.989 114.554 -0.063 0.000 2.777 315 T HA -0.181 4.172 4.350 0.004 0.000 0.266 315 T C 1.510 176.141 174.700 -0.115 0.000 1.040 315 T CA 1.144 63.154 62.100 -0.149 0.000 1.141 315 T CB -0.372 68.323 68.868 -0.289 0.000 0.868 315 T HN 0.249 nan 8.240 nan 0.000 0.444 316 Y N 2.232 122.431 120.300 -0.168 0.000 2.128 316 Y HA -0.110 4.442 4.550 0.004 0.000 0.284 316 Y C 2.531 178.347 175.900 -0.141 0.000 1.154 316 Y CA 0.994 59.041 58.100 -0.088 0.000 1.149 316 Y CB -0.819 37.470 38.460 -0.286 0.000 0.976 316 Y HN 0.184 nan 8.280 nan 0.000 0.505 317 A N 0.302 122.961 122.820 -0.269 0.000 1.908 317 A HA -0.153 4.169 4.320 0.004 0.000 0.218 317 A C 2.431 179.886 177.584 -0.216 0.000 1.181 317 A CA 2.157 53.895 52.037 -0.499 0.000 0.627 317 A CB -1.503 16.786 19.000 -1.186 0.000 0.818 317 A HN 0.610 nan 8.150 nan 0.000 0.445 318 A N -0.607 122.254 122.820 0.068 0.000 1.897 318 A HA -0.136 4.187 4.320 0.004 0.000 0.215 318 A C 2.051 179.644 177.584 0.014 0.000 1.181 318 A CA 1.663 53.819 52.037 0.198 0.000 0.620 318 A CB -0.538 18.523 19.000 0.102 0.000 0.821 318 A HN 0.655 nan 8.150 nan 0.000 0.443 319 E N 0.155 120.326 120.200 -0.049 0.000 2.085 319 E HA -0.161 4.192 4.350 0.004 0.000 0.194 319 E C 2.090 178.688 176.600 -0.003 0.000 0.994 319 E CA 1.499 57.916 56.400 0.028 0.000 0.801 319 E CB -0.067 29.650 29.700 0.029 0.000 0.743 319 E HN 0.579 nan 8.360 nan 0.000 0.453 320 S N 0.353 115.905 115.700 -0.246 0.000 2.368 320 S HA -0.158 4.314 4.470 0.004 0.000 0.224 320 S C 2.198 176.641 174.600 -0.261 0.000 1.029 320 S CA 1.325 59.330 58.200 -0.325 0.000 0.988 320 S CB -0.249 62.602 63.200 -0.582 0.000 0.838 320 S HN 0.453 nan 8.310 nan 0.000 0.462 321 S N 1.421 116.931 115.700 -0.318 0.000 2.406 321 S HA 0.006 4.479 4.470 0.004 0.000 0.228 321 S C 1.878 176.374 174.600 -0.173 0.000 1.020 321 S CA 0.800 58.742 58.200 -0.431 0.000 0.965 321 S CB -0.684 62.166 63.200 -0.584 0.000 0.798 321 S HN 0.269 nan 8.310 nan 0.000 0.488 322 V N 0.707 120.582 119.914 -0.065 0.000 2.307 322 V HA -0.121 4.001 4.120 0.004 0.000 0.245 322 V C 2.249 178.262 176.094 -0.135 0.000 1.045 322 V CA 1.751 64.012 62.300 -0.065 0.000 1.024 322 V CB -1.027 30.743 31.823 -0.089 0.000 0.651 322 V HN 0.503 nan 8.190 nan 0.000 0.449 323 Y N 0.130 120.461 120.300 0.051 0.000 2.352 323 Y HA -0.169 4.383 4.550 0.004 0.000 0.292 323 Y C 2.688 178.676 175.900 0.147 0.000 1.136 323 Y CA 1.750 59.937 58.100 0.146 0.000 1.227 323 Y CB -0.259 38.308 38.460 0.178 0.000 0.991 323 Y HN 0.100 nan 8.280 nan 0.000 0.545 324 R N -0.110 120.458 120.500 0.114 0.000 2.083 324 R HA -0.171 4.172 4.340 0.004 0.000 0.237 324 R C 1.925 178.235 176.300 0.016 0.000 1.137 324 R CA 2.132 58.259 56.100 0.046 0.000 0.951 324 R CB -0.472 29.748 30.300 -0.133 0.000 0.851 324 R HN 0.193 nan 8.270 nan 0.000 0.434 325 T N 0.503 115.049 114.554 -0.014 0.000 2.708 325 T HA -0.105 4.247 4.350 0.004 0.000 0.266 325 T C 1.867 176.404 174.700 -0.272 0.000 1.037 325 T CA 1.504 63.528 62.100 -0.128 0.000 1.146 325 T CB -0.196 68.614 68.868 -0.097 0.000 0.865 325 T HN 0.059 nan 8.240 nan 0.000 0.435 326 V N 1.578 121.345 119.914 -0.244 0.000 2.287 326 V HA -0.161 3.961 4.120 0.004 0.000 0.248 326 V C 2.894 178.858 176.094 -0.216 0.000 1.053 326 V CA 2.053 64.191 62.300 -0.271 0.000 1.027 326 V CB -1.465 30.283 31.823 -0.124 0.000 0.646 326 V HN 0.607 nan 8.190 nan 0.000 0.447 327 G N -0.355 108.364 108.800 -0.135 0.000 2.442 327 G HA2 -0.219 3.744 3.960 0.004 0.000 0.219 327 G HA3 -0.219 3.744 3.960 0.004 0.000 0.219 327 G C 1.608 176.400 174.900 -0.181 0.000 1.141 327 G CA 0.991 45.951 45.100 -0.233 0.000 0.763 327 G HN 0.467 nan 8.290 nan 0.000 0.554 328 L N -0.636 120.445 121.223 -0.238 0.000 2.042 328 L HA -0.050 4.292 4.340 0.004 0.000 0.210 328 L C 2.552 179.216 176.870 -0.344 0.000 1.076 328 L CA 1.190 55.757 54.840 -0.455 0.000 0.749 328 L CB -0.436 41.018 42.059 -1.008 0.000 0.893 328 L HN 0.304 nan 8.230 nan 0.000 0.432 329 F N 0.492 120.176 119.950 -0.443 0.000 2.161 329 F HA -0.263 4.266 4.527 0.004 0.000 0.300 329 F C 2.570 178.300 175.800 -0.117 0.000 1.089 329 F CA 1.019 58.894 58.000 -0.209 0.000 1.282 329 F CB 0.189 39.024 39.000 -0.275 0.000 1.010 329 F HN 0.167 nan 8.300 nan 0.000 0.485 330 E N -0.122 120.072 120.200 -0.011 0.000 2.033 330 E HA -0.144 4.208 4.350 0.004 0.000 0.189 330 E C 2.281 178.872 176.600 -0.015 0.000 0.979 330 E CA 1.117 57.456 56.400 -0.103 0.000 0.802 330 E CB -0.447 29.112 29.700 -0.234 0.000 0.763 330 E HN 0.287 nan 8.360 nan 0.000 0.449 331 S N 0.922 116.613 115.700 -0.015 0.000 2.387 331 S HA -0.162 4.310 4.470 0.004 0.000 0.230 331 S C 1.346 176.001 174.600 0.091 0.000 1.035 331 S CA 0.954 59.174 58.200 0.034 0.000 1.014 331 S CB -0.124 63.095 63.200 0.032 0.000 0.836 331 S HN 0.054 nan 8.310 nan 0.000 0.466 335 T N 2.463 117.043 114.554 0.043 0.000 2.857 335 T HA 0.162 4.514 4.350 0.004 0.000 0.266 335 T C 0.480 175.199 174.700 0.032 0.000 1.048 335 T CA 0.625 62.747 62.100 0.037 0.000 1.139 335 T CB -0.239 68.655 68.868 0.043 0.000 0.874 335 T HN 0.094 nan 8.240 nan 0.000 0.455 336 L N 3.897 125.142 121.223 0.037 0.000 2.615 336 L HA 0.092 4.434 4.340 0.004 0.000 0.271 336 L C 1.058 177.940 176.870 0.020 0.000 1.183 336 L CA -0.073 54.786 54.840 0.031 0.000 0.933 336 L CB -0.624 41.459 42.059 0.041 0.000 1.199 336 L HN 0.303 nan 8.230 nan 0.000 0.487 337 S N 2.390 118.099 115.700 0.016 0.000 2.576 337 S HA 0.049 4.522 4.470 0.004 0.000 0.272 337 S C 0.979 175.583 174.600 0.007 0.000 1.352 337 S CA -0.419 57.788 58.200 0.010 0.000 1.021 337 S CB 0.494 63.699 63.200 0.009 0.000 0.887 337 S HN 0.679 nan 8.310 nan 0.000 0.542 338 E N 0.771 120.972 120.200 0.002 0.000 2.409 338 E HA -0.150 4.202 4.350 0.004 0.000 0.198 338 E C 1.993 178.592 176.600 -0.002 0.000 1.024 338 E CA 1.073 57.471 56.400 -0.004 0.000 0.861 338 E CB -0.029 29.664 29.700 -0.011 0.000 0.788 338 E HN 0.925 nan 8.360 nan 0.000 0.521 339 E N 1.043 121.244 120.200 0.002 0.000 2.112 339 E HA -0.167 4.185 4.350 0.004 0.000 0.190 339 E C 1.452 178.059 176.600 0.012 0.000 0.979 339 E CA 0.719 57.123 56.400 0.007 0.000 0.814 339 E CB -0.069 29.634 29.700 0.007 0.000 0.762 339 E HN 0.226 nan 8.360 nan 0.000 0.460 340 E N 0.916 121.123 120.200 0.011 0.000 2.028 340 E HA -0.134 4.218 4.350 0.004 0.000 0.191 340 E C 2.245 178.852 176.600 0.012 0.000 0.988 340 E CA 1.255 57.662 56.400 0.012 0.000 0.799 340 E CB -0.091 29.618 29.700 0.015 0.000 0.755 340 E HN 0.134 nan 8.360 nan 0.000 0.447 341 V N 1.581 121.504 119.914 0.014 0.000 2.453 341 V HA -0.322 3.801 4.120 0.004 0.000 0.252 341 V C 2.213 178.321 176.094 0.024 0.000 1.068 341 V CA 2.113 64.422 62.300 0.015 0.000 1.070 341 V CB -0.266 31.561 31.823 0.008 0.000 0.664 341 V HN 0.203 nan 8.190 nan 0.000 0.461 342 K N -0.469 119.950 120.400 0.031 0.000 2.057 342 K HA -0.237 4.085 4.320 0.004 0.000 0.206 342 K C 1.954 178.601 176.600 0.078 0.000 1.050 342 K CA 2.026 58.355 56.287 0.070 0.000 0.935 342 K CB -0.324 32.203 32.500 0.045 0.000 0.715 342 K HN 0.634 nan 8.250 nan 0.000 0.439 343 D N -1.400 119.019 120.400 0.032 0.000 2.084 343 D HA -0.108 4.534 4.640 0.004 0.000 0.194 343 D C 1.293 177.565 176.300 -0.046 0.000 0.990 343 D CA 2.391 56.394 54.000 0.006 0.000 0.826 343 D CB 0.038 40.839 40.800 0.001 0.000 0.971 343 D HN 0.490 nan 8.370 nan 0.000 0.453 344 G N 0.144 108.905 108.800 -0.065 0.000 2.308 344 G HA2 -0.368 3.594 3.960 0.004 0.000 0.221 344 G HA3 -0.368 3.594 3.960 0.004 0.000 0.221 344 G C 1.251 176.004 174.900 -0.244 0.000 1.032 344 G CA 0.700 45.709 45.100 -0.152 0.000 0.623 344 G HN 0.465 nan 8.290 nan 0.000 0.506 345 K N 1.191 121.470 120.400 -0.202 0.000 2.063 345 K HA 0.101 4.423 4.320 0.004 0.000 0.208 345 K C 2.791 179.352 176.600 -0.065 0.000 1.048 345 K CA 2.131 58.328 56.287 -0.150 0.000 0.928 345 K CB -0.403 32.083 32.500 -0.024 0.000 0.713 345 K HN 0.744 nan 8.250 nan 0.000 0.442 346 A N 0.612 123.412 122.820 -0.033 0.000 1.969 346 A HA -0.061 4.261 4.320 0.004 0.000 0.218 346 A C 2.191 179.788 177.584 0.022 0.000 1.169 346 A CA 1.271 53.309 52.037 0.002 0.000 0.635 346 A CB -0.351 18.656 19.000 0.012 0.000 0.810 346 A HN 0.175 nan 8.150 nan 0.000 0.445 347 V N -0.037 119.888 119.914 0.018 0.000 2.307 347 V HA -0.241 3.881 4.120 0.004 0.000 0.245 347 V C 3.048 179.191 176.094 0.081 0.000 1.045 347 V CA 1.877 64.240 62.300 0.104 0.000 1.024 347 V CB -1.433 30.441 31.823 0.084 0.000 0.651 347 V HN 0.594 nan 8.190 nan 0.000 0.449 348 A N 0.436 123.232 122.820 -0.039 0.000 1.859 348 A HA -0.204 4.118 4.320 0.004 0.000 0.217 348 A C 2.429 180.008 177.584 -0.008 0.000 1.198 348 A CA 2.551 54.566 52.037 -0.036 0.000 0.629 348 A CB -1.095 17.855 19.000 -0.084 0.000 0.830 348 A HN 0.623 nan 8.150 nan 0.000 0.446 349 A N -0.205 122.624 122.820 0.015 0.000 2.019 349 A HA -0.072 4.250 4.320 0.004 0.000 0.219 349 A C 2.445 180.000 177.584 -0.049 0.000 1.164 349 A CA 2.307 54.352 52.037 0.014 0.000 0.644 349 A CB -0.824 18.189 19.000 0.022 0.000 0.805 349 A HN 1.077 nan 8.150 nan 0.000 0.449 350 S N -0.645 115.029 115.700 -0.044 0.000 2.461 350 S HA -0.050 4.422 4.470 0.004 0.000 0.228 350 S C 1.789 176.277 174.600 -0.186 0.000 1.005 350 S CA 1.022 59.194 58.200 -0.047 0.000 0.942 350 S CB -0.388 62.870 63.200 0.097 0.000 0.776 350 S HN 0.609 nan 8.310 nan 0.000 0.514 351 I N 1.897 122.223 120.570 -0.406 0.000 2.494 351 I HA 0.331 4.503 4.170 0.004 0.000 0.250 351 I C 2.436 178.374 176.117 -0.298 0.000 1.112 351 I CA 1.071 61.978 61.300 -0.655 0.000 1.438 351 I CB -0.829 36.528 38.000 -1.071 0.000 1.111 351 I HN 0.242 nan 8.210 nan 0.000 0.431 352 A N 0.532 123.234 122.820 -0.196 0.000 1.997 352 A HA -0.321 4.001 4.320 0.004 0.000 0.221 352 A C 2.220 179.734 177.584 -0.117 0.000 1.172 352 A CA 2.173 54.160 52.037 -0.083 0.000 0.645 352 A CB -1.018 18.068 19.000 0.143 0.000 0.813 352 A HN 0.663 nan 8.150 nan 0.000 0.454 353 E N -0.667 119.369 120.200 -0.272 0.000 2.171 353 E HA -0.205 4.148 4.350 0.004 0.000 0.197 353 E C 0.721 176.946 176.600 -0.624 0.000 0.997 353 E CA 1.569 57.664 56.400 -0.508 0.000 0.810 353 E CB -0.454 28.778 29.700 -0.781 0.000 0.738 353 E HN 0.766 nan 8.360 nan 0.000 0.467 354 Y N -0.879 119.333 120.300 -0.146 0.000 2.708 354 Y HA 0.498 5.050 4.550 0.004 0.000 0.287 354 Y C 1.596 177.398 175.900 -0.164 0.000 1.145 354 Y CA -0.120 57.887 58.100 -0.155 0.000 1.249 354 Y CB 0.110 38.464 38.460 -0.178 0.000 1.152 354 Y HN 0.136 nan 8.280 nan 0.000 0.532 355 A N 0.493 123.267 122.820 -0.076 0.000 1.948 355 A HA -0.210 4.112 4.320 0.004 0.000 0.220 355 A C 2.084 179.620 177.584 -0.080 0.000 1.177 355 A CA 1.819 53.804 52.037 -0.087 0.000 0.636 355 A CB -0.585 18.392 19.000 -0.039 0.000 0.815 355 A HN 0.612 nan 8.150 nan 0.000 0.449 356 I N -0.736 119.760 120.570 -0.123 0.000 2.142 356 I HA -0.261 3.911 4.170 0.004 0.000 0.240 356 I C 2.485 178.535 176.117 -0.112 0.000 1.078 356 I CA 1.812 63.019 61.300 -0.155 0.000 1.343 356 I CB -0.419 37.372 38.000 -0.349 0.000 1.046 356 I HN 0.287 nan 8.210 nan 0.000 0.405 357 E N 0.159 120.278 120.200 -0.136 0.000 2.110 357 E HA -0.202 4.151 4.350 0.004 0.000 0.193 357 E C 2.228 178.768 176.600 -0.100 0.000 0.988 357 E CA 1.389 57.618 56.400 -0.285 0.000 0.804 357 E CB -0.426 29.101 29.700 -0.289 0.000 0.745 357 E HN 0.501 nan 8.360 nan 0.000 0.458 358 C N -0.209 119.072 119.300 -0.033 0.000 2.429 358 C HA -0.082 4.380 4.460 0.004 0.000 0.277 358 C C 2.841 177.853 174.990 0.038 0.000 1.262 358 C CA 0.878 59.919 59.018 0.038 0.000 1.733 358 C CB -0.857 26.909 27.740 0.044 0.000 2.010 358 C HN 0.383 nan 8.230 nan 0.000 0.483 359 S N 0.805 116.509 115.700 0.006 0.000 2.368 359 S HA -0.074 4.398 4.470 0.004 0.000 0.225 359 S C 1.729 176.364 174.600 0.058 0.000 1.030 359 S CA 1.238 59.453 58.200 0.025 0.000 0.999 359 S CB -0.327 62.881 63.200 0.013 0.000 0.844 359 S HN 0.547 nan 8.310 nan 0.000 0.459 360 L N 1.531 122.780 121.223 0.044 0.000 2.017 360 L HA -0.158 4.184 4.340 0.004 0.000 0.208 360 L C 2.218 179.188 176.870 0.167 0.000 1.073 360 L CA 1.017 55.913 54.840 0.093 0.000 0.745 360 L CB -0.758 41.311 42.059 0.017 0.000 0.894 360 L HN 0.258 nan 8.230 nan 0.000 0.432 361 N N -0.045 118.744 118.700 0.148 0.000 2.120 361 N HA -0.180 4.562 4.740 0.004 0.000 0.188 361 N C 1.844 177.456 175.510 0.171 0.000 1.024 361 N CA 0.967 54.130 53.050 0.188 0.000 0.852 361 N CB -0.241 38.338 38.487 0.154 0.000 1.003 361 N HN 0.194 nan 8.380 nan 0.000 0.424 362 K N 1.415 121.889 120.400 0.124 0.000 2.002 362 K HA -0.037 4.286 4.320 0.004 0.000 0.209 362 K C 1.869 178.534 176.600 0.108 0.000 1.048 362 K CA 0.870 57.214 56.287 0.096 0.000 0.930 362 K CB -0.449 32.090 32.500 0.065 0.000 0.714 362 K HN -0.030 nan 8.250 nan 0.000 0.438 363 V N 1.080 121.069 119.914 0.126 0.000 2.270 363 V HA -0.217 3.905 4.120 0.004 0.000 0.245 363 V C 2.329 178.521 176.094 0.163 0.000 1.043 363 V CA 1.925 64.302 62.300 0.128 0.000 1.014 363 V CB -0.658 31.243 31.823 0.131 0.000 0.645 363 V HN 0.223 nan 8.190 nan 0.000 0.447 364 F N 1.925 121.917 119.950 0.070 0.000 2.134 364 F HA -0.029 4.500 4.527 0.004 0.000 0.299 364 F C 2.205 178.038 175.800 0.055 0.000 1.097 364 F CA 1.639 59.684 58.000 0.076 0.000 1.264 364 F CB -0.825 38.228 39.000 0.089 0.000 1.001 364 F HN 0.136 nan 8.300 nan 0.000 0.479 365 G N -0.814 108.055 108.800 0.114 0.000 2.402 365 G HA2 -0.269 3.693 3.960 0.004 0.000 0.216 365 G HA3 -0.269 3.693 3.960 0.004 0.000 0.216 365 G C 1.744 176.618 174.900 -0.042 0.000 1.162 365 G CA 1.087 46.192 45.100 0.008 0.000 0.777 365 G HN 0.500 nan 8.290 nan 0.000 0.539 366 S N 0.468 116.166 115.700 -0.003 0.000 2.387 366 S HA -0.004 4.468 4.470 0.004 0.000 0.226 366 S C 1.947 176.521 174.600 -0.044 0.000 1.026 366 S CA 1.415 59.608 58.200 -0.011 0.000 0.972 366 S CB -0.231 62.979 63.200 0.016 0.000 0.814 366 S HN 0.548 nan 8.310 nan 0.000 0.477 367 E N 0.844 121.005 120.200 -0.063 0.000 2.107 367 E HA -0.015 4.337 4.350 0.004 0.000 0.191 367 E C 2.114 178.655 176.600 -0.099 0.000 0.982 367 E CA 0.960 57.321 56.400 -0.067 0.000 0.809 367 E CB -0.280 29.391 29.700 -0.048 0.000 0.756 367 E HN 0.376 nan 8.360 nan 0.000 0.459 368 V N 1.643 121.412 119.914 -0.241 0.000 2.295 368 V HA -0.249 3.873 4.120 0.004 0.000 0.246 368 V C 2.332 178.411 176.094 -0.026 0.000 1.049 368 V CA 1.449 63.630 62.300 -0.198 0.000 1.024 368 V CB -0.366 31.231 31.823 -0.377 0.000 0.648 368 V HN 0.226 nan 8.190 nan 0.000 0.447 369 L N 0.509 121.704 121.223 -0.047 0.000 2.017 369 L HA -0.204 4.138 4.340 0.004 0.000 0.208 369 L C 2.305 179.172 176.870 -0.005 0.000 1.073 369 L CA 2.420 57.252 54.840 -0.014 0.000 0.745 369 L CB -1.032 41.013 42.059 -0.023 0.000 0.894 369 L HN 0.454 nan 8.230 nan 0.000 0.432 370 D N -1.619 118.768 120.400 -0.021 0.000 2.149 370 D HA -0.337 4.305 4.640 0.004 0.000 0.194 370 D C 2.102 178.420 176.300 0.030 0.000 1.001 370 D CA 1.984 55.963 54.000 -0.034 0.000 0.849 370 D CB -0.189 40.592 40.800 -0.033 0.000 0.939 370 D HN 0.575 nan 8.370 nan 0.000 0.449 371 Y N 0.849 121.136 120.300 -0.022 0.000 2.220 371 Y HA -0.131 4.421 4.550 0.004 0.000 0.291 371 Y C 2.594 178.518 175.900 0.041 0.000 1.129 371 Y CA 2.173 60.283 58.100 0.017 0.000 1.161 371 Y CB -0.738 37.726 38.460 0.007 0.000 0.997 371 Y HN -0.104 nan 8.280 nan 0.000 0.522 372 T N -0.473 114.131 114.554 0.084 0.000 2.746 372 T HA -0.160 4.192 4.350 0.004 0.000 0.267 372 T C 1.978 176.666 174.700 -0.019 0.000 1.039 372 T CA 2.101 64.220 62.100 0.031 0.000 1.142 372 T CB -0.833 68.093 68.868 0.097 0.000 0.866 372 T HN 0.367 nan 8.240 nan 0.000 0.444 373 V N -0.325 119.594 119.914 0.009 0.000 2.453 373 V HA 0.001 4.123 4.120 0.004 0.000 0.247 373 V C 2.196 178.369 176.094 0.132 0.000 1.048 373 V CA 2.306 64.644 62.300 0.064 0.000 1.049 373 V CB -1.045 30.818 31.823 0.066 0.000 0.672 373 V HN 0.394 nan 8.190 nan 0.000 0.457 374 D N 0.443 120.902 120.400 0.099 0.000 2.117 374 D HA -0.184 4.458 4.640 0.004 0.000 0.197 374 D C 2.197 178.465 176.300 -0.054 0.000 0.987 374 D CA 1.543 55.616 54.000 0.121 0.000 0.829 374 D CB -0.079 40.764 40.800 0.071 0.000 0.961 374 D HN 0.460 nan 8.370 nan 0.000 0.460 375 E N -0.388 119.684 120.200 -0.213 0.000 2.152 375 E HA -0.013 4.339 4.350 0.004 0.000 0.192 375 E C 2.160 178.744 176.600 -0.028 0.000 0.983 375 E CA 0.888 57.179 56.400 -0.181 0.000 0.818 375 E CB -0.545 28.953 29.700 -0.336 0.000 0.758 375 E HN 0.423 nan 8.360 nan 0.000 0.467 376 G N 0.921 109.724 108.800 0.004 0.000 2.402 376 G HA2 -0.194 3.768 3.960 0.004 0.000 0.216 376 G HA3 -0.194 3.768 3.960 0.004 0.000 0.216 376 G C 1.834 176.787 174.900 0.087 0.000 1.162 376 G CA 0.750 45.903 45.100 0.089 0.000 0.777 376 G HN 0.177 nan 8.290 nan 0.000 0.539 377 V N 0.459 120.369 119.914 -0.006 0.000 2.295 377 V HA -0.230 3.892 4.120 0.004 0.000 0.246 377 V C 2.813 178.903 176.094 -0.006 0.000 1.049 377 V CA 2.326 64.585 62.300 -0.069 0.000 1.024 377 V CB -0.404 31.313 31.823 -0.176 0.000 0.648 377 V HN 0.399 nan 8.190 nan 0.000 0.447 378 Q N 0.080 119.878 119.800 -0.004 0.000 2.050 378 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 378 Q C 1.959 178.002 176.000 0.071 0.000 0.980 378 Q CA 1.995 57.804 55.803 0.011 0.000 0.840 378 Q CB -0.495 28.242 28.738 -0.002 0.000 0.898 378 Q HN 0.655 nan 8.270 nan 0.000 0.424 379 I N -0.221 120.414 120.570 0.110 0.000 2.248 379 I HA -0.328 3.844 4.170 0.004 0.000 0.248 379 I C 1.622 177.823 176.117 0.141 0.000 1.107 379 I CA 1.564 62.954 61.300 0.151 0.000 1.373 379 I CB -0.275 37.826 38.000 0.168 0.000 1.055 379 I HN 0.339 nan 8.210 nan 0.000 0.418 380 H N 0.480 119.506 119.070 -0.073 0.000 2.529 380 H HA 0.133 4.691 4.556 0.004 0.000 0.277 380 H C 1.492 176.786 175.328 -0.056 0.000 0.999 380 H CA 0.566 56.422 56.048 -0.319 0.000 1.256 380 H CB -0.466 28.989 29.762 -0.512 0.000 1.402 380 H HN 0.436 nan 8.280 nan 0.000 0.566 381 G N -0.093 108.764 108.800 0.095 0.000 2.566 381 G HA2 -0.375 3.588 3.960 0.004 0.000 0.280 381 G HA3 -0.375 3.588 3.960 0.004 0.000 0.280 381 G C 1.677 176.547 174.900 -0.050 0.000 1.225 381 G CA 0.267 45.393 45.100 0.043 0.000 0.966 381 G HN 0.563 nan 8.290 nan 0.000 0.560 382 G N -1.312 107.395 108.800 -0.155 0.000 2.462 382 G HA2 -0.029 3.933 3.960 0.004 0.000 0.220 382 G HA3 -0.029 3.933 3.960 0.004 0.000 0.220 382 G C 1.504 176.215 174.900 -0.315 0.000 1.121 382 G CA 1.922 46.862 45.100 -0.267 0.000 0.758 382 G HN 0.699 nan 8.290 nan 0.000 0.559 383 Y N 0.829 121.002 120.300 -0.212 0.000 2.352 383 Y HA 0.035 4.587 4.550 0.004 0.000 0.292 383 Y C 2.905 178.532 175.900 -0.455 0.000 1.136 383 Y CA 0.520 58.309 58.100 -0.518 0.000 1.227 383 Y CB -0.541 37.304 38.460 -1.025 0.000 0.991 383 Y HN 0.191 nan 8.280 nan 0.000 0.545 384 G N -1.049 107.666 108.800 -0.142 0.000 2.559 384 G HA2 -0.153 3.809 3.960 0.004 0.000 0.216 384 G HA3 -0.153 3.809 3.960 0.004 0.000 0.216 384 G C 0.276 175.152 174.900 -0.040 0.000 1.126 384 G CA 0.097 45.109 45.100 -0.147 0.000 0.778 384 G HN 0.301 nan 8.290 nan 0.000 0.543 388 E N -0.488 119.737 120.200 0.041 0.000 2.516 388 E HA 0.128 4.481 4.350 0.004 0.000 0.199 388 E C -0.496 175.945 176.600 -0.265 0.000 1.069 388 E CA 0.679 57.025 56.400 -0.089 0.000 0.876 388 E CB -0.269 29.375 29.700 -0.093 0.000 0.843 388 E HN 0.717 nan 8.360 nan 0.000 0.530 389 Y N 0.127 120.413 120.300 -0.023 0.000 2.377 389 Y HA 0.166 4.718 4.550 0.004 0.000 0.339 389 Y C 1.441 177.294 175.900 -0.080 0.000 1.011 389 Y CA -0.818 57.258 58.100 -0.041 0.000 1.093 389 Y CB 1.428 39.856 38.460 -0.053 0.000 1.201 389 Y HN -0.126 nan 8.280 nan 0.000 0.455 390 E N 1.962 122.176 120.200 0.022 0.000 2.130 390 E HA -0.263 4.089 4.350 0.004 0.000 0.196 390 E C 1.739 178.328 176.600 -0.019 0.000 0.998 390 E CA 1.750 58.149 56.400 -0.002 0.000 0.806 390 E CB 0.044 29.750 29.700 0.010 0.000 0.738 390 E HN 0.790 nan 8.360 nan 0.000 0.459 391 I N 1.359 121.876 120.570 -0.088 0.000 2.493 391 I HA -0.207 3.966 4.170 0.004 0.000 0.254 391 I C 2.190 178.273 176.117 -0.056 0.000 1.160 391 I CA 1.214 62.431 61.300 -0.138 0.000 1.445 391 I CB -0.195 37.552 38.000 -0.422 0.000 1.086 391 I HN 0.166 nan 8.210 nan 0.000 0.433 392 E N 1.164 121.335 120.200 -0.048 0.000 2.072 392 E HA -0.212 4.140 4.350 0.004 0.000 0.191 392 E C 1.574 178.189 176.600 0.025 0.000 0.985 392 E CA 0.502 56.888 56.400 -0.023 0.000 0.801 392 E CB -0.043 29.635 29.700 -0.036 0.000 0.750 392 E HN 0.455 nan 8.360 nan 0.000 0.452 396 R N 0.850 121.398 120.500 0.079 0.000 2.092 396 R HA -0.088 4.254 4.340 0.004 0.000 0.231 396 R C 0.929 177.176 176.300 -0.089 0.000 1.119 396 R CA 1.749 57.840 56.100 -0.015 0.000 0.970 396 R CB -0.182 30.136 30.300 0.030 0.000 0.864 396 R HN 0.354 nan 8.270 nan 0.000 0.440 397 D N -0.052 120.316 120.400 -0.053 0.000 2.178 397 D HA -0.129 4.513 4.640 0.004 0.000 0.201 397 D C 1.808 178.043 176.300 -0.109 0.000 0.980 397 D CA 1.192 55.161 54.000 -0.053 0.000 0.842 397 D CB -0.235 40.568 40.800 0.005 0.000 0.948 397 D HN 0.058 nan 8.370 nan 0.000 0.472 398 S N 0.132 115.750 115.700 -0.137 0.000 2.402 398 S HA -0.178 4.294 4.470 0.004 0.000 0.229 398 S C 1.935 176.413 174.600 -0.204 0.000 1.021 398 S CA 0.912 59.023 58.200 -0.149 0.000 0.974 398 S CB 0.067 63.161 63.200 -0.176 0.000 0.800 398 S HN -0.032 nan 8.310 nan 0.000 0.484 399 R N 0.873 121.220 120.500 -0.255 0.000 2.120 399 R HA 0.109 4.451 4.340 0.004 0.000 0.234 399 R C 1.884 178.018 176.300 -0.276 0.000 1.123 399 R CA 1.266 57.211 56.100 -0.258 0.000 0.975 399 R CB -1.042 29.104 30.300 -0.257 0.000 0.866 399 R HN 0.515 nan 8.270 nan 0.000 0.446 400 I N 0.961 121.308 120.570 -0.373 0.000 2.493 400 I HA -0.167 4.005 4.170 0.004 0.000 0.254 400 I C 0.849 176.564 176.117 -0.669 0.000 1.160 400 I CA 1.204 62.135 61.300 -0.615 0.000 1.445 400 I CB -0.389 37.078 38.000 -0.888 0.000 1.086 400 I HN 0.177 nan 8.210 nan 0.000 0.433 401 N N 0.934 119.407 118.700 -0.379 0.000 2.289 401 N HA -0.153 4.589 4.740 0.004 0.000 0.184 401 N C 1.657 177.157 175.510 -0.018 0.000 1.016 401 N CA 0.932 53.922 53.050 -0.099 0.000 0.872 401 N CB -0.360 38.133 38.487 0.009 0.000 0.973 401 N HN 0.463 nan 8.380 nan 0.000 0.433 402 R N -0.168 120.280 120.500 -0.086 0.000 2.323 402 R HA 0.214 4.556 4.340 0.004 0.000 0.198 402 R C 1.319 177.603 176.300 -0.026 0.000 0.988 402 R CA 0.397 56.475 56.100 -0.037 0.000 1.041 402 R CB 0.271 30.539 30.300 -0.054 0.000 0.926 402 R HN 0.278 nan 8.270 nan 0.000 0.476 403 I N -0.906 119.627 120.570 -0.061 0.000 3.873 403 I HA 0.096 4.268 4.170 0.004 0.000 0.284 403 I C 0.807 176.975 176.117 0.086 0.000 1.186 403 I CA -0.259 61.017 61.300 -0.040 0.000 1.362 403 I CB 0.292 38.199 38.000 -0.154 0.000 1.432 403 I HN -0.053 nan 8.210 nan 0.000 0.454 404 F N 1.324 121.238 119.950 -0.060 0.000 2.368 404 F HA 0.363 4.892 4.527 0.004 0.000 0.308 404 F C 0.445 176.229 175.800 -0.025 0.000 1.198 404 F CA -0.933 57.044 58.000 -0.039 0.000 1.130 404 F CB 0.467 39.436 39.000 -0.052 0.000 1.300 404 F HN 0.051 nan 8.300 nan 0.000 0.537 405 E N 0.226 120.487 120.200 0.102 0.000 2.476 405 E HA -0.154 4.198 4.350 0.004 0.000 0.251 405 E C 0.241 176.866 176.600 0.040 0.000 1.130 405 E CA 1.192 57.585 56.400 -0.012 0.000 0.736 405 E CB -2.198 27.450 29.700 -0.086 0.000 1.298 405 E HN 1.479 nan 8.360 nan 0.000 0.400 406 G N 0.087 108.932 108.800 0.075 0.000 3.322 406 G HA2 -0.103 3.859 3.960 0.004 0.000 0.686 406 G HA3 -0.103 3.859 3.960 0.004 0.000 0.686 406 G C 0.266 175.209 174.900 0.072 0.000 1.015 406 G CA 0.076 45.213 45.100 0.062 0.000 0.826 406 G HN 0.720 nan 8.290 nan 0.000 0.538 407 T N 0.592 115.184 114.554 0.063 0.000 2.856 407 T HA 0.310 4.662 4.350 0.004 0.000 0.306 407 T C 1.505 176.231 174.700 0.043 0.000 1.062 407 T CA 0.266 62.395 62.100 0.049 0.000 1.083 407 T CB 0.955 69.846 68.868 0.037 0.000 0.984 407 T HN 0.444 nan 8.240 nan 0.000 0.542 408 N N 0.776 119.498 118.700 0.037 0.000 2.364 408 N HA -0.061 4.681 4.740 0.004 0.000 0.183 408 N C 1.660 177.192 175.510 0.036 0.000 1.022 408 N CA 0.868 53.942 53.050 0.041 0.000 0.883 408 N CB -0.406 38.104 38.487 0.038 0.000 0.965 408 N HN 0.693 nan 8.380 nan 0.000 0.438 409 E N 0.514 120.732 120.200 0.029 0.000 2.028 409 E HA -0.024 4.328 4.350 0.004 0.000 0.191 409 E C 1.880 178.494 176.600 0.025 0.000 0.988 409 E CA 0.529 56.944 56.400 0.025 0.000 0.799 409 E CB -0.191 29.521 29.700 0.020 0.000 0.755 409 E HN 0.205 nan 8.360 nan 0.000 0.447 410 I N 1.550 122.136 120.570 0.027 0.000 2.179 410 I HA -0.249 3.923 4.170 0.004 0.000 0.242 410 I C 1.739 177.875 176.117 0.031 0.000 1.088 410 I CA 1.291 62.607 61.300 0.027 0.000 1.357 410 I CB -1.108 36.910 38.000 0.030 0.000 1.051 410 I HN 0.200 nan 8.210 nan 0.000 0.409 411 N N 0.819 119.541 118.700 0.036 0.000 2.223 411 N HA -0.168 4.575 4.740 0.004 0.000 0.185 411 N C 1.954 177.491 175.510 0.044 0.000 1.016 411 N CA 1.063 54.137 53.050 0.039 0.000 0.863 411 N CB -0.053 38.461 38.487 0.045 0.000 0.983 411 N HN 0.451 nan 8.380 nan 0.000 0.429 412 R N 0.621 121.147 120.500 0.042 0.000 2.062 412 R HA 0.093 4.435 4.340 0.004 0.000 0.229 412 R C 2.380 178.701 176.300 0.036 0.000 1.128 412 R CA 0.585 56.709 56.100 0.042 0.000 0.960 412 R CB -0.330 29.988 30.300 0.030 0.000 0.855 412 R HN 0.137 nan 8.270 nan 0.000 0.432 413 L N 1.359 122.597 121.223 0.025 0.000 2.127 413 L HA -0.153 4.189 4.340 0.004 0.000 0.211 413 L C 2.363 179.249 176.870 0.027 0.000 1.089 413 L CA 1.114 55.965 54.840 0.018 0.000 0.757 413 L CB -0.460 41.604 42.059 0.008 0.000 0.899 413 L HN 0.352 nan 8.230 nan 0.000 0.434 414 I N -4.387 116.203 120.570 0.032 0.000 3.578 414 I HA -0.033 4.139 4.170 0.004 0.000 0.295 414 I C 2.048 178.189 176.117 0.040 0.000 1.280 414 I CA 0.182 61.503 61.300 0.035 0.000 1.347 414 I CB -0.047 37.977 38.000 0.040 0.000 1.051 414 I HN -0.105 nan 8.210 nan 0.000 0.460 415 V N 2.950 122.900 119.914 0.060 0.000 2.237 415 V HA -0.103 4.020 4.120 0.004 0.000 0.245 415 V C 0.046 176.258 176.094 0.196 0.000 1.046 415 V CA 2.406 64.763 62.300 0.095 0.000 1.007 415 V CB -1.841 30.070 31.823 0.147 0.000 0.638 415 V HN 0.383 nan 8.190 nan 0.000 0.445 416 P HA -0.091 nan 4.420 nan 0.000 0.218 416 P C 1.621 179.020 177.300 0.166 0.000 1.149 416 P CA 1.758 64.985 63.100 0.212 0.000 0.817 416 P CB -0.307 31.447 31.700 0.089 0.000 0.785 417 G N -1.053 107.799 108.800 0.087 0.000 2.422 417 G HA2 -0.185 3.778 3.960 0.004 0.000 0.218 417 G HA3 -0.185 3.778 3.960 0.004 0.000 0.218 417 G C 1.382 176.300 174.900 0.030 0.000 1.140 417 G CA 1.139 46.267 45.100 0.047 0.000 0.775 417 G HN 0.186 nan 8.290 nan 0.000 0.545 418 T N 0.961 115.518 114.554 0.005 0.000 2.857 418 T HA -0.006 4.346 4.350 0.004 0.000 0.266 418 T C 1.993 176.634 174.700 -0.099 0.000 1.048 418 T CA 0.602 62.660 62.100 -0.069 0.000 1.139 418 T CB -0.265 68.527 68.868 -0.127 0.000 0.874 418 T HN 0.186 nan 8.240 nan 0.000 0.455 419 F N 1.386 121.316 119.950 -0.033 0.000 2.102 419 F HA 0.025 4.554 4.527 0.004 0.000 0.298 419 F C 2.162 177.935 175.800 -0.045 0.000 1.105 419 F CA 0.863 58.832 58.000 -0.053 0.000 1.239 419 F CB -0.677 38.283 39.000 -0.066 0.000 0.991 419 F HN 0.074 nan 8.300 nan 0.000 0.474 420 L N -0.676 120.643 121.223 0.161 0.000 2.046 420 L HA -0.226 4.116 4.340 0.004 0.000 0.208 420 L C 2.580 179.470 176.870 0.033 0.000 1.077 420 L CA 1.382 56.268 54.840 0.076 0.000 0.747 420 L CB -0.629 41.460 42.059 0.051 0.000 0.896 420 L HN 0.057 nan 8.230 nan 0.000 0.432 421 R N 0.160 120.666 120.500 0.010 0.000 2.105 421 R HA -0.173 4.169 4.340 0.004 0.000 0.239 421 R C 2.341 178.626 176.300 -0.025 0.000 1.135 421 R CA 1.357 57.445 56.100 -0.021 0.000 0.967 421 R CB -0.137 30.137 30.300 -0.045 0.000 0.861 421 R HN 0.331 nan 8.270 nan 0.000 0.442 422 K N 0.289 120.674 120.400 -0.025 0.000 2.097 422 K HA -0.032 4.290 4.320 0.004 0.000 0.206 422 K C 1.148 177.746 176.600 -0.003 0.000 1.049 422 K CA 0.867 57.136 56.287 -0.029 0.000 0.933 422 K CB -0.094 32.375 32.500 -0.051 0.000 0.717 422 K HN 0.129 nan 8.250 nan 0.000 0.442 426 G N 1.961 110.754 108.800 -0.012 0.000 2.153 426 G HA2 -0.326 3.637 3.960 0.004 0.000 0.252 426 G HA3 -0.326 3.637 3.960 0.004 0.000 0.252 426 G C 0.463 175.358 174.900 -0.010 0.000 0.994 426 G CA 0.976 46.071 45.100 -0.008 0.000 0.698 426 G HN 0.425 nan 8.290 nan 0.000 0.521 427 E N -0.946 119.244 120.200 -0.016 0.000 2.107 427 E HA 0.202 4.555 4.350 0.004 0.000 0.191 427 E C 1.078 177.673 176.600 -0.009 0.000 0.982 427 E CA 0.604 56.991 56.400 -0.021 0.000 0.809 427 E CB 0.145 29.820 29.700 -0.042 0.000 0.756 427 E HN 0.560 nan 8.360 nan 0.000 0.459 428 L N 1.398 122.623 121.223 0.003 0.000 2.385 428 L HA 0.312 4.654 4.340 0.004 0.000 0.273 428 L C -2.288 174.592 176.870 0.016 0.000 0.990 428 L CA -2.063 52.788 54.840 0.019 0.000 0.821 428 L CB 2.199 44.289 42.059 0.051 0.000 1.279 428 L HN -0.158 nan 8.230 nan 0.000 0.412 429 P HA 0.114 nan 4.420 nan 0.000 0.228 429 P C 0.942 178.240 177.300 -0.003 0.000 1.748 429 P CA -0.108 62.994 63.100 0.003 0.000 0.909 429 P CB 0.111 31.812 31.700 0.003 0.000 1.882 430 L N -0.330 120.893 121.223 -0.000 0.000 2.083 430 L HA -0.184 4.158 4.340 0.004 0.000 0.209 430 L C 2.269 179.125 176.870 -0.023 0.000 1.083 430 L CA 1.129 55.959 54.840 -0.018 0.000 0.752 430 L CB -0.713 41.340 42.059 -0.010 0.000 0.899 430 L HN 0.172 nan 8.230 nan 0.000 0.433 431 L N -0.142 121.073 121.223 -0.013 0.000 2.027 431 L HA -0.207 4.135 4.340 0.004 0.000 0.206 431 L C 2.550 179.412 176.870 -0.014 0.000 1.074 431 L CA 1.678 56.509 54.840 -0.014 0.000 0.745 431 L CB -0.379 41.675 42.059 -0.008 0.000 0.898 431 L HN 0.176 nan 8.230 nan 0.000 0.433 432 Q N -0.460 119.334 119.800 -0.010 0.000 2.084 432 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 432 Q C 2.134 178.127 176.000 -0.011 0.000 0.978 432 Q CA 1.520 57.318 55.803 -0.008 0.000 0.844 432 Q CB -0.312 28.423 28.738 -0.004 0.000 0.898 432 Q HN 0.299 nan 8.270 nan 0.000 0.426 433 K N 0.520 120.911 120.400 -0.016 0.000 2.026 433 K HA -0.062 4.260 4.320 0.004 0.000 0.208 433 K C 2.109 178.692 176.600 -0.027 0.000 1.048 433 K CA 1.367 57.641 56.287 -0.022 0.000 0.929 433 K CB -0.520 31.962 32.500 -0.030 0.000 0.713 433 K HN 0.259 nan 8.250 nan 0.000 0.439 434 A N 1.581 124.381 122.820 -0.033 0.000 1.877 434 A HA -0.215 4.107 4.320 0.004 0.000 0.216 434 A C 2.249 179.819 177.584 -0.023 0.000 1.186 434 A CA 1.471 53.487 52.037 -0.034 0.000 0.620 434 A CB -0.528 18.449 19.000 -0.038 0.000 0.822 434 A HN 0.366 nan 8.150 nan 0.000 0.443 435 Q N -0.777 119.012 119.800 -0.018 0.000 2.045 435 Q HA -0.268 4.074 4.340 0.004 0.000 0.206 435 Q C 2.261 178.255 176.000 -0.010 0.000 0.991 435 Q CA 2.073 57.869 55.803 -0.012 0.000 0.851 435 Q CB -0.212 28.520 28.738 -0.009 0.000 0.911 435 Q HN 0.554 nan 8.270 nan 0.000 0.418 436 K N 0.845 121.239 120.400 -0.009 0.000 2.032 436 K HA -0.190 4.133 4.320 0.004 0.000 0.209 436 K C 1.838 178.435 176.600 -0.005 0.000 1.048 436 K CA 1.038 57.322 56.287 -0.005 0.000 0.927 436 K CB -0.619 31.878 32.500 -0.004 0.000 0.712 436 K HN 0.136 nan 8.250 nan 0.000 0.441 437 L N 1.394 122.611 121.223 -0.010 0.000 2.043 437 L HA -0.212 4.130 4.340 0.004 0.000 0.212 437 L C 2.361 179.227 176.870 -0.007 0.000 1.075 437 L CA 2.011 56.845 54.840 -0.010 0.000 0.752 437 L CB -0.816 41.231 42.059 -0.019 0.000 0.891 437 L HN 0.470 nan 8.230 nan 0.000 0.432 438 Q N -0.738 119.057 119.800 -0.009 0.000 2.124 438 Q HA -0.235 4.107 4.340 0.004 0.000 0.202 438 Q C 2.023 178.022 176.000 -0.002 0.000 0.977 438 Q CA 1.963 57.762 55.803 -0.006 0.000 0.850 438 Q CB -0.027 28.706 28.738 -0.009 0.000 0.901 438 Q HN 0.702 nan 8.270 nan 0.000 0.429 439 E N 0.311 120.510 120.200 -0.001 0.000 2.072 439 E HA -0.227 4.125 4.350 0.004 0.000 0.191 439 E C 1.884 178.487 176.600 0.005 0.000 0.985 439 E CA 1.232 57.633 56.400 0.002 0.000 0.801 439 E CB -0.067 29.634 29.700 0.001 0.000 0.750 439 E HN 0.414 nan 8.360 nan 0.000 0.452 440 E N 0.916 121.119 120.200 0.005 0.000 2.077 440 E HA -0.136 4.216 4.350 0.004 0.000 0.193 440 E C 0.788 177.396 176.600 0.013 0.000 0.989 440 E CA 0.327 56.733 56.400 0.010 0.000 0.800 440 E CB 0.053 29.758 29.700 0.009 0.000 0.746 440 E HN 0.074 nan 8.360 nan 0.000 0.452 447 E N 0.431 120.666 120.200 0.060 0.000 2.244 447 E HA 0.319 4.671 4.350 0.004 0.000 0.260 447 E C -0.963 175.618 176.600 -0.032 0.000 0.884 447 E CA -0.411 56.026 56.400 0.062 0.000 0.777 447 E CB 1.679 31.497 29.700 0.197 0.000 1.197 447 E HN 0.396 nan 8.360 nan 0.000 0.416 448 E N 3.096 123.277 120.200 -0.031 0.000 2.289 448 E HA 0.078 4.430 4.350 0.004 0.000 0.278 448 E C 0.701 177.242 176.600 -0.100 0.000 1.032 448 E CA -0.263 56.096 56.400 -0.067 0.000 0.854 448 E CB 1.243 30.924 29.700 -0.032 0.000 1.046 448 E HN 0.388 nan 8.360 nan 0.000 0.409 449 V N 3.839 123.654 119.914 -0.166 0.000 2.261 449 V HA -0.019 4.103 4.120 0.004 0.000 0.246 449 V C 1.008 177.060 176.094 -0.070 0.000 1.047 449 V CA 1.849 64.041 62.300 -0.180 0.000 1.015 449 V CB -1.006 30.679 31.823 -0.229 0.000 0.642 449 V HN 1.010 nan 8.190 nan 0.000 0.446 450 G N -0.755 108.014 108.800 -0.052 0.000 2.497 450 G HA2 -0.093 3.869 3.960 0.004 0.000 0.686 450 G HA3 -0.093 3.869 3.960 0.004 0.000 0.686 450 G C -0.403 174.483 174.900 -0.023 0.000 1.288 450 G CA 0.038 45.123 45.100 -0.025 0.000 0.899 450 G HN 0.167 nan 8.290 nan 0.000 0.608 451 D N 0.065 120.457 120.400 -0.014 0.000 2.470 451 D HA 0.065 4.707 4.640 0.004 0.000 0.238 451 D C 1.205 177.499 176.300 -0.009 0.000 1.054 451 D CA 0.858 54.850 54.000 -0.013 0.000 0.896 451 D CB 0.373 41.166 40.800 -0.012 0.000 1.118 451 D HN 0.843 nan 8.370 nan 0.000 0.497 452 E N 2.967 123.164 120.200 -0.005 0.000 2.598 452 E HA -0.006 4.346 4.350 0.004 0.000 0.273 452 E C -2.415 174.184 176.600 -0.001 0.000 1.029 452 E CA -0.804 55.595 56.400 -0.002 0.000 0.985 452 E CB -0.552 29.150 29.700 0.003 0.000 0.988 452 E HN -0.048 nan 8.360 nan 0.000 0.460 453 P HA 0.000 nan 4.420 nan 0.000 0.268 453 P C 0.104 177.408 177.300 0.007 0.000 1.205 453 P CA 0.056 63.155 63.100 -0.001 0.000 0.771 453 P CB 0.359 32.056 31.700 -0.004 0.000 0.858 454 L N -0.520 120.709 121.223 0.009 0.000 4.937 454 L HA -0.338 4.004 4.340 0.004 0.000 0.422 454 L C 1.718 178.600 176.870 0.020 0.000 1.059 454 L CA 0.692 55.544 54.840 0.019 0.000 1.111 454 L CB -2.177 39.898 42.059 0.028 0.000 2.033 454 L HN 0.441 nan 8.230 nan 0.000 0.708 455 A N 0.325 123.152 122.820 0.012 0.000 1.903 455 A HA -0.245 4.077 4.320 0.004 0.000 0.219 455 A C 1.930 179.527 177.584 0.022 0.000 1.191 455 A CA 2.405 54.450 52.037 0.014 0.000 0.638 455 A CB -0.296 18.701 19.000 -0.005 0.000 0.823 455 A HN 0.441 nan 8.150 nan 0.000 0.451 456 L N -0.754 120.470 121.223 0.001 0.000 2.046 456 L HA -0.172 4.170 4.340 0.004 0.000 0.208 456 L C 2.339 179.207 176.870 -0.003 0.000 1.077 456 L CA 2.516 57.352 54.840 -0.007 0.000 0.747 456 L CB -0.685 41.361 42.059 -0.021 0.000 0.896 456 L HN 0.404 nan 8.230 nan 0.000 0.432 457 Q N -0.324 119.474 119.800 -0.003 0.000 2.123 457 Q HA -0.114 4.228 4.340 0.004 0.000 0.199 457 Q C 2.182 178.182 176.000 -0.000 0.000 0.966 457 Q CA 1.439 57.234 55.803 -0.013 0.000 0.845 457 Q CB -0.203 28.553 28.738 0.031 0.000 0.907 457 Q HN 0.463 nan 8.270 nan 0.000 0.439 458 K N -0.595 119.824 120.400 0.031 0.000 2.057 458 K HA -0.194 4.128 4.320 0.004 0.000 0.207 458 K C 1.951 178.575 176.600 0.041 0.000 1.049 458 K CA 1.394 57.705 56.287 0.040 0.000 0.931 458 K CB -0.277 32.253 32.500 0.050 0.000 0.714 458 K HN 0.212 nan 8.250 nan 0.000 0.440 459 Y N 1.851 122.105 120.300 -0.077 0.000 2.145 459 Y HA -0.185 4.367 4.550 0.004 0.000 0.286 459 Y C 1.781 177.587 175.900 -0.156 0.000 1.145 459 Y CA 1.315 59.358 58.100 -0.094 0.000 1.148 459 Y CB -0.233 38.163 38.460 -0.106 0.000 0.981 459 Y HN -0.076 nan 8.280 nan 0.000 0.507 460 L N -1.101 119.961 121.223 -0.268 0.000 2.012 460 L HA -0.252 4.090 4.340 0.004 0.000 0.210 460 L C 2.396 179.146 176.870 -0.200 0.000 1.073 460 L CA 1.378 55.889 54.840 -0.548 0.000 0.748 460 L CB -0.982 40.652 42.059 -0.708 0.000 0.891 460 L HN 0.147 nan 8.230 nan 0.000 0.431 461 V N 0.154 120.024 119.914 -0.074 0.000 2.287 461 V HA -0.337 3.785 4.120 0.004 0.000 0.248 461 V C 2.335 178.442 176.094 0.021 0.000 1.053 461 V CA 2.193 64.513 62.300 0.032 0.000 1.027 461 V CB -0.728 31.122 31.823 0.046 0.000 0.646 461 V HN 0.564 nan 8.190 nan 0.000 0.447 462 N N 0.041 118.713 118.700 -0.047 0.000 2.120 462 N HA -0.194 4.549 4.740 0.004 0.000 0.188 462 N C 1.723 177.183 175.510 -0.083 0.000 1.024 462 N CA 1.694 54.710 53.050 -0.056 0.000 0.852 462 N CB -0.134 38.306 38.487 -0.077 0.000 1.003 462 N HN 0.613 nan 8.380 nan 0.000 0.424 463 N N 0.293 118.887 118.700 -0.177 0.000 2.216 463 N HA -0.073 4.669 4.740 0.004 0.000 0.183 463 N C 1.824 177.387 175.510 0.088 0.000 1.017 463 N CA 0.679 53.671 53.050 -0.096 0.000 0.861 463 N CB -0.047 38.316 38.487 -0.207 0.000 0.986 463 N HN 0.239 nan 8.380 nan 0.000 0.428 464 A N 2.093 125.034 122.820 0.202 0.000 1.908 464 A HA -0.197 4.125 4.320 0.004 0.000 0.218 464 A C 2.056 179.683 177.584 0.073 0.000 1.181 464 A CA 1.400 53.541 52.037 0.173 0.000 0.627 464 A CB -0.344 18.797 19.000 0.235 0.000 0.818 464 A HN 0.221 nan 8.150 nan 0.000 0.445 465 K N -0.186 120.251 120.400 0.063 0.000 2.032 465 K HA -0.174 4.149 4.320 0.004 0.000 0.209 465 K C 2.117 178.707 176.600 -0.016 0.000 1.048 465 K CA 1.765 58.069 56.287 0.028 0.000 0.927 465 K CB -0.216 32.305 32.500 0.035 0.000 0.712 465 K HN 0.464 nan 8.250 nan 0.000 0.441 466 K N 0.784 121.177 120.400 -0.011 0.000 2.026 466 K HA -0.123 4.199 4.320 0.004 0.000 0.208 466 K C 2.182 178.767 176.600 -0.026 0.000 1.048 466 K CA 1.439 57.713 56.287 -0.021 0.000 0.929 466 K CB -0.257 32.232 32.500 -0.017 0.000 0.713 466 K HN 0.092 nan 8.250 nan 0.000 0.439 467 I N 0.808 121.369 120.570 -0.016 0.000 2.163 467 I HA -0.250 3.923 4.170 0.004 0.000 0.243 467 I C 2.547 178.637 176.117 -0.045 0.000 1.085 467 I CA 1.560 62.842 61.300 -0.031 0.000 1.347 467 I CB -0.734 37.235 38.000 -0.052 0.000 1.044 467 I HN 0.327 nan 8.210 nan 0.000 0.408 468 G N 0.976 109.746 108.800 -0.050 0.000 2.421 468 G HA2 -0.178 3.785 3.960 0.004 0.000 0.216 468 G HA3 -0.178 3.785 3.960 0.004 0.000 0.216 468 G C 0.866 175.695 174.900 -0.119 0.000 1.171 468 G CA 0.205 45.257 45.100 -0.080 0.000 0.775 468 G HN 0.107 nan 8.290 nan 0.000 0.543 472 A N 0.766 123.551 122.820 -0.058 0.000 1.933 472 A HA 0.046 4.368 4.320 0.004 0.000 0.218 472 A C 2.159 179.718 177.584 -0.041 0.000 1.175 472 A CA 2.552 54.550 52.037 -0.064 0.000 0.628 472 A CB -0.991 17.927 19.000 -0.136 0.000 0.814 472 A HN 0.815 nan 8.150 nan 0.000 0.444 473 G N -0.063 108.708 108.800 -0.048 0.000 2.421 473 G HA2 -0.179 3.783 3.960 0.004 0.000 0.216 473 G HA3 -0.179 3.783 3.960 0.004 0.000 0.216 473 G C 1.562 176.454 174.900 -0.013 0.000 1.171 473 G CA 1.059 46.139 45.100 -0.033 0.000 0.775 473 G HN 0.426 nan 8.290 nan 0.000 0.543 474 L N 0.664 121.881 121.223 -0.010 0.000 2.046 474 L HA -0.070 4.272 4.340 0.004 0.000 0.208 474 L C 3.420 180.302 176.870 0.020 0.000 1.077 474 L CA 1.060 55.898 54.840 -0.002 0.000 0.747 474 L CB -0.392 41.666 42.059 -0.002 0.000 0.896 474 L HN 0.321 nan 8.230 nan 0.000 0.432 475 A N -0.032 122.818 122.820 0.050 0.000 1.873 475 A HA -0.146 4.176 4.320 0.004 0.000 0.215 475 A C 2.536 180.212 177.584 0.153 0.000 1.186 475 A CA 1.653 53.769 52.037 0.133 0.000 0.616 475 A CB -0.784 18.284 19.000 0.112 0.000 0.823 475 A HN 0.384 nan 8.150 nan 0.000 0.442 476 A N -1.030 121.838 122.820 0.079 0.000 1.940 476 A HA -0.229 4.094 4.320 0.004 0.000 0.219 476 A C 2.162 179.776 177.584 0.049 0.000 1.176 476 A CA 1.702 53.779 52.037 0.066 0.000 0.631 476 A CB -0.585 18.431 19.000 0.028 0.000 0.814 476 A HN 0.634 nan 8.150 nan 0.000 0.446 477 Q N -0.768 119.043 119.800 0.018 0.000 2.030 477 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 477 Q C 2.221 178.198 176.000 -0.038 0.000 0.986 477 Q CA 1.700 57.497 55.803 -0.010 0.000 0.843 477 Q CB -0.203 28.522 28.738 -0.022 0.000 0.904 477 Q HN 0.560 nan 8.270 nan 0.000 0.420 478 K N -0.278 120.077 120.400 -0.075 0.000 2.148 478 K HA -0.145 4.177 4.320 0.004 0.000 0.204 478 K C 1.375 177.767 176.600 -0.346 0.000 1.050 478 K CA 1.306 57.445 56.287 -0.246 0.000 0.942 478 K CB 0.121 32.401 32.500 -0.368 0.000 0.724 478 K HN 0.255 nan 8.250 nan 0.000 0.446 479 Y N -0.908 119.387 120.300 -0.008 0.000 2.444 479 Y HA 0.161 4.714 4.550 0.004 0.000 0.252 479 Y C 1.427 177.323 175.900 -0.007 0.000 1.091 479 Y CA 0.365 58.461 58.100 -0.007 0.000 1.276 479 Y CB 0.469 38.925 38.460 -0.006 0.000 1.170 479 Y HN 0.250 nan 8.280 nan 0.000 0.517 480 G N 1.053 109.924 108.800 0.118 0.000 2.574 480 G HA2 -0.436 3.526 3.960 0.004 0.000 0.286 480 G HA3 -0.436 3.526 3.960 0.004 0.000 0.286 480 G C 0.915 175.856 174.900 0.068 0.000 1.212 480 G CA 0.672 45.812 45.100 0.067 0.000 0.979 480 G HN 0.288 nan 8.290 nan 0.000 0.557 481 K N 0.989 121.415 120.400 0.044 0.000 2.504 481 K HA 0.397 4.719 4.320 0.004 0.000 0.195 481 K C 2.505 179.124 176.600 0.032 0.000 1.036 481 K CA 1.344 57.648 56.287 0.029 0.000 0.984 481 K CB -0.186 32.323 32.500 0.015 0.000 0.788 481 K HN 0.728 nan 8.250 nan 0.000 0.488 482 A N 0.170 123.025 122.820 0.058 0.000 2.251 482 A HA 0.039 4.362 4.320 0.004 0.000 0.209 482 A C 1.639 179.236 177.584 0.022 0.000 1.187 482 A CA 0.094 52.162 52.037 0.051 0.000 0.823 482 A CB -0.233 18.818 19.000 0.084 0.000 0.846 482 A HN 0.234 nan 8.150 nan 0.000 0.486 483 L N 1.228 122.475 121.223 0.040 0.000 2.081 483 L HA -0.224 4.118 4.340 0.004 0.000 0.212 483 L C 1.876 178.691 176.870 -0.092 0.000 1.080 483 L CA 2.754 57.569 54.840 -0.041 0.000 0.754 483 L CB -0.659 41.419 42.059 0.031 0.000 0.893 483 L HN 0.621 nan 8.230 nan 0.000 0.433 484 D N -1.675 118.697 120.400 -0.046 0.000 2.322 484 D HA -0.257 4.385 4.640 0.004 0.000 0.210 484 D C 1.728 177.989 176.300 -0.065 0.000 0.983 484 D CA 1.182 55.155 54.000 -0.045 0.000 0.902 484 D CB -0.312 40.472 40.800 -0.028 0.000 0.905 484 D HN 0.210 nan 8.370 nan 0.000 0.483 485 K N -0.293 120.054 120.400 -0.088 0.000 2.323 485 K HA 0.098 4.420 4.320 0.004 0.000 0.197 485 K C 0.325 176.843 176.600 -0.138 0.000 1.043 485 K CA 0.300 56.532 56.287 -0.092 0.000 0.997 485 K CB 0.276 32.730 32.500 -0.075 0.000 0.807 485 K HN 0.121 nan 8.250 nan 0.000 0.497 486 E N 1.647 121.713 120.200 -0.223 0.000 2.028 486 E HA 0.049 4.401 4.350 0.004 0.000 0.275 486 E C 0.276 176.776 176.600 -0.167 0.000 1.171 486 E CA 0.035 56.264 56.400 -0.285 0.000 1.186 486 E CB 0.384 29.717 29.700 -0.611 0.000 1.256 486 E HN 0.280 nan 8.360 nan 0.000 0.474 487 Q N 0.388 120.126 119.800 -0.103 0.000 2.167 487 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 487 Q C 1.087 177.058 176.000 -0.048 0.000 0.970 487 Q CA 1.214 56.980 55.803 -0.062 0.000 0.855 487 Q CB 0.156 28.870 28.738 -0.040 0.000 0.911 487 Q HN 0.332 nan 8.270 nan 0.000 0.438 488 E N 1.023 121.195 120.200 -0.047 0.000 2.058 488 E HA -0.167 4.185 4.350 0.004 0.000 0.194 488 E C 1.804 178.390 176.600 -0.023 0.000 0.997 488 E CA 1.063 57.450 56.400 -0.023 0.000 0.801 488 E CB -0.150 29.543 29.700 -0.012 0.000 0.746 488 E HN 0.308 nan 8.360 nan 0.000 0.450 489 I N 0.360 120.904 120.570 -0.044 0.000 2.315 489 I HA -0.248 3.924 4.170 0.004 0.000 0.248 489 I C 2.061 178.156 176.117 -0.036 0.000 1.117 489 I CA 0.813 62.093 61.300 -0.032 0.000 1.404 489 I CB -0.128 37.844 38.000 -0.046 0.000 1.071 489 I HN 0.098 nan 8.210 nan 0.000 0.419 490 L N 0.156 121.350 121.223 -0.049 0.000 2.046 490 L HA -0.199 4.143 4.340 0.004 0.000 0.208 490 L C 2.655 179.510 176.870 -0.025 0.000 1.077 490 L CA 1.446 56.267 54.840 -0.032 0.000 0.747 490 L CB -0.744 41.297 42.059 -0.030 0.000 0.896 490 L HN 0.260 nan 8.230 nan 0.000 0.432 491 V N -3.145 116.750 119.914 -0.031 0.000 2.548 491 V HA -0.133 3.989 4.120 0.004 0.000 0.249 491 V C 2.162 178.195 176.094 -0.101 0.000 1.055 491 V CA 1.618 63.893 62.300 -0.042 0.000 1.065 491 V CB -0.767 31.042 31.823 -0.024 0.000 0.681 491 V HN 0.391 nan 8.190 nan 0.000 0.462 492 N N 1.229 119.874 118.700 -0.092 0.000 2.104 492 N HA -0.064 4.679 4.740 0.004 0.000 0.190 492 N C 1.784 177.205 175.510 -0.148 0.000 1.024 492 N CA 2.265 55.222 53.050 -0.154 0.000 0.853 492 N CB -0.461 38.021 38.487 -0.009 0.000 1.008 492 N HN 0.567 nan 8.380 nan 0.000 0.424 493 I N 0.895 121.423 120.570 -0.071 0.000 2.252 493 I HA -0.201 3.971 4.170 0.004 0.000 0.245 493 I C 2.276 178.374 176.117 -0.032 0.000 1.102 493 I CA 0.917 62.186 61.300 -0.050 0.000 1.385 493 I CB -0.259 37.719 38.000 -0.036 0.000 1.064 493 I HN 0.056 nan 8.210 nan 0.000 0.414 494 A N 0.459 123.268 122.820 -0.017 0.000 1.902 494 A HA -0.228 4.094 4.320 0.004 0.000 0.217 494 A C 1.941 179.533 177.584 0.013 0.000 1.181 494 A CA 2.028 54.085 52.037 0.033 0.000 0.623 494 A CB -0.539 18.482 19.000 0.035 0.000 0.818 494 A HN 0.328 nan 8.150 nan 0.000 0.443 495 D N -0.038 120.303 120.400 -0.098 0.000 2.117 495 D HA -0.082 4.561 4.640 0.004 0.000 0.198 495 D C 1.851 178.114 176.300 -0.062 0.000 0.982 495 D CA 0.975 54.886 54.000 -0.149 0.000 0.828 495 D CB -0.325 40.146 40.800 -0.548 0.000 0.967 495 D HN 0.513 nan 8.370 nan 0.000 0.464 496 I N 0.396 120.920 120.570 -0.077 0.000 2.179 496 I HA -0.240 3.932 4.170 0.004 0.000 0.242 496 I C 2.393 178.557 176.117 0.078 0.000 1.088 496 I CA 0.651 61.964 61.300 0.021 0.000 1.357 496 I CB -0.148 37.851 38.000 -0.001 0.000 1.051 496 I HN -0.108 nan 8.210 nan 0.000 0.409 497 V N -0.114 119.853 119.914 0.089 0.000 2.332 497 V HA -0.323 3.799 4.120 0.004 0.000 0.248 497 V C 2.595 178.843 176.094 0.257 0.000 1.055 497 V CA 2.271 64.691 62.300 0.200 0.000 1.038 497 V CB -0.614 31.345 31.823 0.228 0.000 0.651 497 V HN 0.471 nan 8.190 nan 0.000 0.450 498 S N 0.263 116.070 115.700 0.178 0.000 2.348 498 S HA -0.226 4.246 4.470 0.004 0.000 0.221 498 S C 1.942 176.596 174.600 0.090 0.000 1.033 498 S CA 1.956 60.246 58.200 0.150 0.000 1.010 498 S CB -0.454 62.849 63.200 0.171 0.000 0.891 498 S HN 0.642 nan 8.310 nan 0.000 0.442 499 N N 1.483 120.263 118.700 0.134 0.000 2.104 499 N HA -0.081 4.661 4.740 0.004 0.000 0.190 499 N C 1.680 177.270 175.510 0.134 0.000 1.024 499 N CA 1.290 54.425 53.050 0.141 0.000 0.853 499 N CB -0.848 37.724 38.487 0.143 0.000 1.008 499 N HN 0.445 nan 8.380 nan 0.000 0.424 500 L N -0.040 121.280 121.223 0.161 0.000 2.012 500 L HA -0.184 4.158 4.340 0.004 0.000 0.210 500 L C 2.136 179.109 176.870 0.171 0.000 1.073 500 L CA 1.709 56.668 54.840 0.199 0.000 0.748 500 L CB -1.106 41.108 42.059 0.257 0.000 0.891 500 L HN 0.157 nan 8.230 nan 0.000 0.431 501 Y N 0.844 121.120 120.300 -0.040 0.000 2.181 501 Y HA 0.064 4.616 4.550 0.004 0.000 0.288 501 Y C 1.686 177.403 175.900 -0.305 0.000 1.146 501 Y CA 0.346 58.238 58.100 -0.346 0.000 1.164 501 Y CB -0.959 37.171 38.460 -0.550 0.000 0.982 501 Y HN 0.344 nan 8.280 nan 0.000 0.515 505 S N 1.111 116.629 115.700 -0.303 0.000 2.368 505 S HA -0.121 4.352 4.470 0.004 0.000 0.225 505 S C 1.911 176.352 174.600 -0.264 0.000 1.030 505 S CA 1.494 59.471 58.200 -0.372 0.000 0.999 505 S CB -0.181 62.658 63.200 -0.602 0.000 0.844 505 S HN 0.466 nan 8.310 nan 0.000 0.459 506 A N 1.140 123.826 122.820 -0.223 0.000 1.873 506 A HA -0.032 4.290 4.320 0.004 0.000 0.215 506 A C 2.363 179.988 177.584 0.068 0.000 1.186 506 A CA 1.499 53.466 52.037 -0.117 0.000 0.616 506 A CB -0.954 18.048 19.000 0.003 0.000 0.823 506 A HN 0.330 nan 8.150 nan 0.000 0.442 507 V N 0.188 120.138 119.914 0.059 0.000 2.255 507 V HA -0.272 3.851 4.120 0.004 0.000 0.247 507 V C 2.591 178.706 176.094 0.036 0.000 1.051 507 V CA 2.085 64.427 62.300 0.069 0.000 1.018 507 V CB -0.792 31.066 31.823 0.058 0.000 0.641 507 V HN 0.565 nan 8.190 nan 0.000 0.445 508 L N -0.466 120.754 121.223 -0.005 0.000 2.093 508 L HA -0.168 4.175 4.340 0.004 0.000 0.208 508 L C 2.731 179.584 176.870 -0.028 0.000 1.085 508 L CA 1.753 56.583 54.840 -0.017 0.000 0.755 508 L CB -0.597 41.442 42.059 -0.034 0.000 0.904 508 L HN 0.292 nan 8.230 nan 0.000 0.435 509 R N -0.222 120.248 120.500 -0.051 0.000 2.073 509 R HA -0.158 4.185 4.340 0.004 0.000 0.234 509 R C 2.171 178.490 176.300 0.032 0.000 1.134 509 R CA 2.068 58.137 56.100 -0.052 0.000 0.952 509 R CB -0.248 29.973 30.300 -0.132 0.000 0.850 509 R HN 0.219 nan 8.270 nan 0.000 0.433 510 T N 0.561 115.179 114.554 0.106 0.000 2.777 510 T HA -0.140 4.213 4.350 0.004 0.000 0.266 510 T C 1.546 176.272 174.700 0.043 0.000 1.040 510 T CA 1.413 63.582 62.100 0.114 0.000 1.141 510 T CB -0.166 68.790 68.868 0.147 0.000 0.868 510 T HN 0.434 nan 8.240 nan 0.000 0.444 511 E N 1.032 121.252 120.200 0.033 0.000 2.118 511 E HA -0.197 4.156 4.350 0.004 0.000 0.195 511 E C 2.234 178.836 176.600 0.003 0.000 0.992 511 E CA 1.078 57.488 56.400 0.016 0.000 0.804 511 E CB -0.023 29.687 29.700 0.017 0.000 0.741 511 E HN 0.380 nan 8.360 nan 0.000 0.458 512 K N -0.049 120.348 120.400 -0.007 0.000 2.062 512 K HA -0.092 4.231 4.320 0.004 0.000 0.205 512 K C 2.090 178.675 176.600 -0.026 0.000 1.051 512 K CA 0.936 57.210 56.287 -0.022 0.000 0.941 512 K CB -0.143 32.331 32.500 -0.043 0.000 0.719 512 K HN 0.139 nan 8.250 nan 0.000 0.440 513 A N 1.668 124.474 122.820 -0.023 0.000 1.865 513 A HA -0.190 4.132 4.320 0.004 0.000 0.217 513 A C 2.096 179.667 177.584 -0.022 0.000 1.191 513 A CA 1.713 53.735 52.037 -0.025 0.000 0.623 513 A CB -0.719 18.274 19.000 -0.012 0.000 0.826 513 A HN 0.346 nan 8.150 nan 0.000 0.444 514 I N -0.381 120.180 120.570 -0.014 0.000 2.163 514 I HA -0.307 3.865 4.170 0.004 0.000 0.243 514 I C 2.304 178.413 176.117 -0.014 0.000 1.085 514 I CA 1.842 63.133 61.300 -0.015 0.000 1.347 514 I CB -0.273 37.721 38.000 -0.010 0.000 1.044 514 I HN 0.308 nan 8.210 nan 0.000 0.408 515 K N -0.217 120.176 120.400 -0.011 0.000 2.362 515 K HA -0.068 4.254 4.320 0.004 0.000 0.200 515 K C 1.853 178.446 176.600 -0.011 0.000 1.046 515 K CA 1.338 57.620 56.287 -0.009 0.000 0.952 515 K CB -0.112 32.385 32.500 -0.005 0.000 0.753 515 K HN 0.378 nan 8.250 nan 0.000 0.466 516 T N -0.198 114.346 114.554 -0.017 0.000 3.004 516 T HA -0.048 4.305 4.350 0.004 0.000 0.243 516 T C 1.749 176.438 174.700 -0.019 0.000 1.020 516 T CA 1.369 63.458 62.100 -0.019 0.000 1.145 516 T CB 0.252 69.102 68.868 -0.029 0.000 0.876 516 T HN 0.358 nan 8.240 nan 0.000 0.449 517 T N -1.212 113.329 114.554 -0.022 0.000 3.111 517 T HA 0.556 4.908 4.350 0.004 0.000 0.284 517 T C 0.816 175.502 174.700 -0.023 0.000 0.983 517 T CA 0.245 62.331 62.100 -0.022 0.000 0.900 517 T CB 0.371 69.222 68.868 -0.027 0.000 1.132 517 T HN 0.648 nan 8.240 nan 0.000 0.531 518 G N 1.281 110.068 108.800 -0.021 0.000 2.730 518 G HA2 -0.036 3.926 3.960 0.004 0.000 0.686 518 G HA3 -0.036 3.926 3.960 0.004 0.000 0.686 518 G C 0.022 174.906 174.900 -0.026 0.000 1.343 518 G CA -0.312 44.775 45.100 -0.021 0.000 0.826 518 G HN 0.479 nan 8.290 nan 0.000 0.582 519 L N 0.339 121.547 121.223 -0.025 0.000 2.056 519 L HA 0.135 4.478 4.340 0.004 0.000 0.207 519 L C 2.510 179.356 176.870 -0.040 0.000 1.078 519 L CA 3.088 57.910 54.840 -0.031 0.000 0.749 519 L CB -0.581 41.462 42.059 -0.026 0.000 0.901 519 L HN 0.852 nan 8.230 nan 0.000 0.433 520 E N -0.782 119.396 120.200 -0.037 0.000 2.077 520 E HA -0.247 4.105 4.350 0.004 0.000 0.193 520 E C 1.931 178.501 176.600 -0.050 0.000 0.989 520 E CA 1.128 57.503 56.400 -0.042 0.000 0.800 520 E CB 0.083 29.763 29.700 -0.034 0.000 0.746 520 E HN 0.272 nan 8.360 nan 0.000 0.452 521 K N 0.410 120.782 120.400 -0.047 0.000 2.365 521 K HA 0.024 4.346 4.320 0.004 0.000 0.199 521 K C 0.567 177.124 176.600 -0.071 0.000 1.045 521 K CA 0.569 56.824 56.287 -0.053 0.000 0.962 521 K CB 0.251 32.725 32.500 -0.043 0.000 0.759 521 K HN 0.032 nan 8.250 nan 0.000 0.469 522 N N 0.247 118.903 118.700 -0.073 0.000 2.380 522 N HA 0.016 4.758 4.740 0.004 0.000 0.255 522 N C 0.652 176.086 175.510 -0.127 0.000 1.158 522 N CA 0.038 53.032 53.050 -0.093 0.000 0.878 522 N CB 0.733 39.182 38.487 -0.064 0.000 1.138 522 N HN 0.159 nan 8.380 nan 0.000 0.509 523 K N 1.062 121.384 120.400 -0.130 0.000 2.057 523 K HA -0.206 4.116 4.320 0.004 0.000 0.207 523 K C 1.917 178.375 176.600 -0.237 0.000 1.049 523 K CA 1.421 57.620 56.287 -0.148 0.000 0.931 523 K CB 0.279 32.707 32.500 -0.121 0.000 0.714 523 K HN -0.044 nan 8.250 nan 0.000 0.440 524 Q N 1.026 120.639 119.800 -0.312 0.000 2.084 524 Q HA -0.144 4.198 4.340 0.004 0.000 0.202 524 Q C 1.572 177.105 176.000 -0.779 0.000 0.978 524 Q CA 1.906 57.375 55.803 -0.557 0.000 0.844 524 Q CB 0.126 28.538 28.738 -0.543 0.000 0.898 524 Q HN 0.264 nan 8.270 nan 0.000 0.426 525 K N -0.849 119.239 120.400 -0.520 0.000 2.057 525 K HA -0.103 4.219 4.320 0.004 0.000 0.207 525 K C 2.034 178.458 176.600 -0.293 0.000 1.049 525 K CA 1.489 57.479 56.287 -0.495 0.000 0.931 525 K CB -0.196 32.169 32.500 -0.225 0.000 0.714 525 K HN 0.079 nan 8.250 nan 0.000 0.440 526 V N 2.229 122.030 119.914 -0.187 0.000 2.332 526 V HA -0.255 3.867 4.120 0.004 0.000 0.248 526 V C 2.289 178.332 176.094 -0.085 0.000 1.055 526 V CA 1.655 63.900 62.300 -0.091 0.000 1.038 526 V CB -0.516 31.264 31.823 -0.071 0.000 0.651 526 V HN 0.260 nan 8.190 nan 0.000 0.450 527 L N -1.599 119.520 121.223 -0.172 0.000 2.017 527 L HA -0.206 4.136 4.340 0.004 0.000 0.208 527 L C 2.605 179.466 176.870 -0.014 0.000 1.073 527 L CA 1.771 56.536 54.840 -0.125 0.000 0.745 527 L CB -0.841 41.099 42.059 -0.198 0.000 0.894 527 L HN 0.265 nan 8.230 nan 0.000 0.432 528 Y N 0.460 120.699 120.300 -0.101 0.000 2.114 528 Y HA -0.266 4.287 4.550 0.004 0.000 0.282 528 Y C 2.930 178.902 175.900 0.121 0.000 1.165 528 Y CA 1.535 59.610 58.100 -0.041 0.000 1.148 528 Y CB -1.550 36.711 38.460 -0.331 0.000 0.972 528 Y HN 0.175 nan 8.280 nan 0.000 0.504 529 T N -0.314 114.393 114.554 0.254 0.000 2.708 529 T HA -0.167 4.186 4.350 0.004 0.000 0.266 529 T C 1.744 176.585 174.700 0.236 0.000 1.037 529 T CA 1.614 63.888 62.100 0.290 0.000 1.146 529 T CB -0.246 68.752 68.868 0.216 0.000 0.865 529 T HN 0.405 nan 8.240 nan 0.000 0.435 530 E N 0.341 120.630 120.200 0.148 0.000 2.058 530 E HA -0.102 4.250 4.350 0.004 0.000 0.194 530 E C 2.361 179.041 176.600 0.134 0.000 0.997 530 E CA 1.047 57.513 56.400 0.110 0.000 0.801 530 E CB -0.228 29.512 29.700 0.065 0.000 0.746 530 E HN 0.209 nan 8.360 nan 0.000 0.450 531 V N 0.673 120.687 119.914 0.168 0.000 2.379 531 V HA -0.202 3.921 4.120 0.004 0.000 0.245 531 V C 1.915 178.125 176.094 0.193 0.000 1.044 531 V CA 1.493 63.893 62.300 0.167 0.000 1.036 531 V CB -0.383 31.550 31.823 0.183 0.000 0.664 531 V HN 0.229 nan 8.190 nan 0.000 0.453 532 F N 0.448 120.490 119.950 0.152 0.000 2.113 532 F HA -0.209 4.320 4.527 0.004 0.000 0.297 532 F C 2.455 178.341 175.800 0.144 0.000 1.103 532 F CA 1.910 60.003 58.000 0.156 0.000 1.248 532 F CB -0.702 38.415 39.000 0.196 0.000 0.999 532 F HN 0.137 nan 8.300 nan 0.000 0.475 533 C N 0.311 119.692 119.300 0.135 0.000 2.413 533 C HA -0.219 4.243 4.460 0.004 0.000 0.276 533 C C 2.774 177.758 174.990 -0.009 0.000 1.248 533 C CA 1.502 60.541 59.018 0.035 0.000 1.742 533 C CB -1.383 26.414 27.740 0.095 0.000 2.017 533 C HN 0.654 nan 8.230 nan 0.000 0.481 534 Q N 0.790 120.607 119.800 0.029 0.000 2.050 534 Q HA -0.188 4.154 4.340 0.004 0.000 0.202 534 Q C 2.235 178.279 176.000 0.074 0.000 0.980 534 Q CA 1.909 57.761 55.803 0.083 0.000 0.840 534 Q CB -0.060 28.741 28.738 0.105 0.000 0.898 534 Q HN 0.678 nan 8.270 nan 0.000 0.424 535 E N 0.032 120.215 120.200 -0.028 0.000 2.107 535 E HA -0.124 4.228 4.350 0.004 0.000 0.191 535 E C 1.997 178.524 176.600 -0.122 0.000 0.982 535 E CA 0.930 57.296 56.400 -0.057 0.000 0.809 535 E CB -0.323 29.336 29.700 -0.070 0.000 0.756 535 E HN 0.469 nan 8.360 nan 0.000 0.459 536 A N 1.485 124.118 122.820 -0.312 0.000 1.902 536 A HA -0.168 4.154 4.320 0.004 0.000 0.217 536 A C 2.034 179.586 177.584 -0.052 0.000 1.181 536 A CA 1.164 53.026 52.037 -0.292 0.000 0.623 536 A CB -0.861 17.739 19.000 -0.666 0.000 0.818 536 A HN 0.230 nan 8.150 nan 0.000 0.443 537 F N 1.509 121.384 119.950 -0.126 0.000 2.134 537 F HA -0.203 4.326 4.527 0.004 0.000 0.299 537 F C 2.036 177.830 175.800 -0.010 0.000 1.097 537 F CA 1.959 59.929 58.000 -0.050 0.000 1.264 537 F CB -0.233 38.731 39.000 -0.059 0.000 1.001 537 F HN 0.224 nan 8.300 nan 0.000 0.479 538 N N 0.670 119.428 118.700 0.097 0.000 2.149 538 N HA -0.192 4.550 4.740 0.004 0.000 0.188 538 N C 1.731 177.179 175.510 -0.103 0.000 1.019 538 N CA 1.739 54.794 53.050 0.009 0.000 0.857 538 N CB -0.483 38.033 38.487 0.048 0.000 0.997 538 N HN 0.501 nan 8.380 nan 0.000 0.426 539 E N 0.430 120.571 120.200 -0.099 0.000 2.072 539 E HA -0.029 4.324 4.350 0.004 0.000 0.191 539 E C 2.052 178.574 176.600 -0.129 0.000 0.985 539 E CA 0.479 56.797 56.400 -0.137 0.000 0.801 539 E CB -0.064 29.615 29.700 -0.035 0.000 0.750 539 E HN 0.321 nan 8.360 nan 0.000 0.452 540 I N 1.392 121.907 120.570 -0.092 0.000 2.151 540 I HA -0.341 3.832 4.170 0.004 0.000 0.243 540 I C 2.722 178.724 176.117 -0.191 0.000 1.080 540 I CA 1.470 62.706 61.300 -0.106 0.000 1.339 540 I CB -0.351 37.508 38.000 -0.234 0.000 1.039 540 I HN 0.204 nan 8.210 nan 0.000 0.409 541 E N 1.265 121.265 120.200 -0.334 0.000 2.058 541 E HA -0.285 4.068 4.350 0.004 0.000 0.194 541 E C 2.251 178.766 176.600 -0.140 0.000 0.997 541 E CA 1.616 57.867 56.400 -0.248 0.000 0.801 541 E CB -0.087 29.477 29.700 -0.227 0.000 0.746 541 E HN 0.484 nan 8.360 nan 0.000 0.450 542 A N 1.116 123.837 122.820 -0.164 0.000 1.883 542 A HA -0.231 4.091 4.320 0.004 0.000 0.217 542 A C 2.047 179.547 177.584 -0.141 0.000 1.186 542 A CA 1.811 53.747 52.037 -0.169 0.000 0.624 542 A CB -0.965 17.894 19.000 -0.235 0.000 0.822 542 A HN 0.422 nan 8.150 nan 0.000 0.444 543 H N -0.410 118.632 119.070 -0.046 0.000 2.353 543 H HA -0.030 4.529 4.556 0.004 0.000 0.300 543 H C 2.574 177.882 175.328 -0.034 0.000 1.090 543 H CA 1.420 57.450 56.048 -0.031 0.000 1.327 543 H CB -0.645 29.102 29.762 -0.025 0.000 1.383 543 H HN 0.531 nan 8.280 nan 0.000 0.508 544 A N 1.629 124.487 122.820 0.063 0.000 1.877 544 A HA -0.177 4.146 4.320 0.004 0.000 0.216 544 A C 2.388 179.976 177.584 0.007 0.000 1.186 544 A CA 1.556 53.600 52.037 0.013 0.000 0.620 544 A CB -0.293 18.687 19.000 -0.034 0.000 0.822 544 A HN 0.327 nan 8.150 nan 0.000 0.443 545 K N -0.567 119.827 120.400 -0.009 0.000 2.032 545 K HA -0.216 4.106 4.320 0.004 0.000 0.209 545 K C 2.159 178.766 176.600 0.010 0.000 1.048 545 K CA 1.616 57.900 56.287 -0.005 0.000 0.927 545 K CB -0.219 32.272 32.500 -0.016 0.000 0.712 545 K HN 0.712 nan 8.250 nan 0.000 0.441 546 E N 0.502 120.712 120.200 0.018 0.000 2.077 546 E HA -0.172 4.180 4.350 0.004 0.000 0.193 546 E C 1.713 178.338 176.600 0.042 0.000 0.989 546 E CA 1.644 58.063 56.400 0.031 0.000 0.800 546 E CB 0.089 29.816 29.700 0.045 0.000 0.746 546 E HN 0.225 nan 8.360 nan 0.000 0.452 547 T N 1.695 116.277 114.554 0.048 0.000 2.708 547 T HA -0.148 4.204 4.350 0.004 0.000 0.266 547 T C 1.937 176.665 174.700 0.046 0.000 1.037 547 T CA 1.291 63.420 62.100 0.049 0.000 1.146 547 T CB -0.228 68.665 68.868 0.041 0.000 0.865 547 T HN 0.167 nan 8.240 nan 0.000 0.435 548 L N 0.203 121.444 121.223 0.031 0.000 2.083 548 L HA -0.032 4.310 4.340 0.004 0.000 0.209 548 L C 2.444 179.329 176.870 0.025 0.000 1.083 548 L CA 1.203 56.057 54.840 0.023 0.000 0.752 548 L CB -0.636 41.430 42.059 0.012 0.000 0.899 548 L HN 0.264 nan 8.230 nan 0.000 0.433 549 I N -0.059 120.526 120.570 0.025 0.000 2.493 549 I HA -0.227 3.945 4.170 0.004 0.000 0.254 549 I C 2.620 178.758 176.117 0.035 0.000 1.160 549 I CA 1.032 62.346 61.300 0.024 0.000 1.445 549 I CB -0.346 37.666 38.000 0.020 0.000 1.086 549 I HN 0.181 nan 8.210 nan 0.000 0.433 550 A N -0.212 122.639 122.820 0.052 0.000 2.072 550 A HA 0.016 4.338 4.320 0.004 0.000 0.216 550 A C 2.266 179.914 177.584 0.106 0.000 1.156 550 A CA 0.873 52.956 52.037 0.078 0.000 0.701 550 A CB -0.255 18.796 19.000 0.085 0.000 0.816 550 A HN 0.234 nan 8.150 nan 0.000 0.458 551 V N -0.757 119.205 119.914 0.080 0.000 2.795 551 V HA 0.101 4.224 4.120 0.004 0.000 0.243 551 V C 0.905 176.991 176.094 -0.015 0.000 1.069 551 V CA 0.964 63.297 62.300 0.055 0.000 1.089 551 V CB -0.038 31.824 31.823 0.065 0.000 0.756 551 V HN 0.526 nan 8.190 nan 0.000 0.471 552 E N 0.208 120.406 120.200 -0.003 0.000 2.393 552 E HA 0.483 4.835 4.350 0.004 0.000 0.265 552 E C -0.918 175.678 176.600 -0.006 0.000 0.941 552 E CA -0.668 55.722 56.400 -0.016 0.000 0.801 552 E CB 1.980 31.671 29.700 -0.016 0.000 1.313 552 E HN 0.455 nan 8.360 nan 0.000 0.435 553 N N -0.260 118.434 118.700 -0.010 0.000 2.934 553 N HA 0.456 5.199 4.740 0.004 0.000 0.253 553 N C 0.433 175.940 175.510 -0.006 0.000 1.466 553 N CA -0.050 52.997 53.050 -0.005 0.000 0.858 553 N CB 1.115 39.600 38.487 -0.003 0.000 1.459 553 N HN 0.667 nan 8.380 nan 0.000 0.532 554 G N 1.023 109.822 108.800 -0.003 0.000 2.556 554 G HA2 -0.320 3.642 3.960 0.004 0.000 0.283 554 G HA3 -0.320 3.642 3.960 0.004 0.000 0.283 554 G C -0.511 174.388 174.900 -0.002 0.000 1.177 554 G CA 1.010 46.108 45.100 -0.003 0.000 0.978 554 G HN 1.177 nan 8.290 nan 0.000 0.554 562 S N 0.315 116.024 115.700 0.015 0.000 2.383 562 S HA -0.150 4.322 4.470 0.004 0.000 0.227 562 S C 1.991 176.607 174.600 0.026 0.000 1.026 562 S CA 1.835 60.047 58.200 0.021 0.000 0.981 562 S CB -0.001 63.210 63.200 0.018 0.000 0.818 562 S HN 0.573 nan 8.310 nan 0.000 0.472 563 S N 1.663 117.377 115.700 0.022 0.000 2.382 563 S HA -0.079 4.393 4.470 0.004 0.000 0.228 563 S C 1.894 176.512 174.600 0.031 0.000 1.027 563 S CA 1.001 59.216 58.200 0.026 0.000 0.991 563 S CB -0.515 62.695 63.200 0.017 0.000 0.823 563 S HN 0.322 nan 8.310 nan 0.000 0.469 564 L N 2.938 124.175 121.223 0.024 0.000 2.046 564 L HA -0.049 4.293 4.340 0.004 0.000 0.208 564 L C 2.559 179.459 176.870 0.049 0.000 1.077 564 L CA 2.413 57.267 54.840 0.024 0.000 0.747 564 L CB -0.983 41.079 42.059 0.006 0.000 0.896 564 L HN 0.564 nan 8.230 nan 0.000 0.432 565 R N -0.263 120.267 120.500 0.049 0.000 2.120 565 R HA -0.142 4.200 4.340 0.004 0.000 0.234 565 R C 1.963 178.321 176.300 0.097 0.000 1.123 565 R CA 1.682 57.824 56.100 0.069 0.000 0.975 565 R CB -0.972 29.358 30.300 0.050 0.000 0.866 565 R HN 0.326 nan 8.270 nan 0.000 0.446 566 K N 0.603 121.054 120.400 0.085 0.000 2.097 566 K HA 0.017 4.339 4.320 0.004 0.000 0.205 566 K C 2.032 178.715 176.600 0.139 0.000 1.050 566 K CA 1.382 57.730 56.287 0.101 0.000 0.938 566 K CB -0.196 32.349 32.500 0.076 0.000 0.718 566 K HN 0.197 nan 8.250 nan 0.000 0.442 567 L N 0.885 122.181 121.223 0.121 0.000 2.291 567 L HA -0.109 4.233 4.340 0.004 0.000 0.214 567 L C 2.352 179.379 176.870 0.262 0.000 1.120 567 L CA 1.251 56.172 54.840 0.137 0.000 0.799 567 L CB -0.430 41.679 42.059 0.083 0.000 0.925 567 L HN 0.362 nan 8.230 nan 0.000 0.446 568 T N -4.730 109.996 114.554 0.287 0.000 3.014 568 T HA 0.105 4.457 4.350 0.004 0.000 0.250 568 T C 1.115 176.123 174.700 0.513 0.000 1.060 568 T CA -0.474 61.917 62.100 0.485 0.000 1.040 568 T CB 0.099 69.143 68.868 0.294 0.000 0.971 568 T HN -0.059 nan 8.240 nan 0.000 0.497 569 R N 3.526 124.220 120.500 0.324 0.000 2.538 569 R HA 0.218 4.560 4.340 0.004 0.000 0.282 569 R C 0.151 176.650 176.300 0.332 0.000 1.009 569 R CA 0.573 56.816 56.100 0.239 0.000 1.063 569 R CB -0.209 30.178 30.300 0.144 0.000 0.945 569 R HN 0.767 nan 8.270 nan 0.000 0.414 570 H N -1.428 117.698 119.070 0.093 0.000 2.950 570 H HA 0.186 4.744 4.556 0.004 0.000 0.307 570 H C -1.266 174.066 175.328 0.008 0.000 1.403 570 H CA -0.778 55.288 56.048 0.029 0.000 1.145 570 H CB 0.593 30.372 29.762 0.029 0.000 1.844 570 H HN 0.263 nan 8.280 nan 0.000 0.515 571 T N 4.805 119.353 114.554 -0.011 0.000 2.752 571 T HA 0.240 4.592 4.350 0.004 0.000 0.295 571 T C -2.101 172.571 174.700 -0.046 0.000 0.923 571 T CA -0.730 61.332 62.100 -0.063 0.000 1.112 571 T CB 0.467 69.323 68.868 -0.020 0.000 0.884 571 T HN 0.326 nan 8.240 nan 0.000 0.525 572 P HA 0.291 nan 4.420 nan 0.000 0.274 572 P C -0.402 176.914 177.300 0.027 0.000 1.237 572 P CA -0.560 62.508 63.100 -0.052 0.000 0.793 572 P CB 0.866 32.511 31.700 -0.090 0.000 0.977 573 L N 1.327 122.590 121.223 0.067 0.000 2.399 573 L HA 0.352 4.694 4.340 0.004 0.000 0.265 573 L C 0.968 177.862 176.870 0.040 0.000 1.089 573 L CA -0.775 54.095 54.840 0.050 0.000 0.802 573 L CB 0.329 42.424 42.059 0.061 0.000 1.180 573 L HN 0.341 nan 8.230 nan 0.000 0.454 574 N N 0.821 119.539 118.700 0.030 0.000 2.439 574 N HA 0.112 4.854 4.740 0.004 0.000 0.243 574 N C 0.485 176.016 175.510 0.035 0.000 1.088 574 N CA -0.358 52.708 53.050 0.028 0.000 0.940 574 N CB 1.261 39.759 38.487 0.019 0.000 1.180 574 N HN 0.482 nan 8.380 nan 0.000 0.505 575 V N 2.511 122.451 119.914 0.044 0.000 3.129 575 V HA 0.030 4.152 4.120 0.004 0.000 0.259 575 V C 1.851 177.976 176.094 0.052 0.000 1.116 575 V CA 0.812 63.145 62.300 0.054 0.000 1.127 575 V CB -0.693 31.171 31.823 0.067 0.000 0.742 575 V HN 0.541 nan 8.190 nan 0.000 0.474 576 I N 0.919 121.516 120.570 0.044 0.000 2.179 576 I HA -0.077 4.095 4.170 0.004 0.000 0.242 576 I C 0.029 176.170 176.117 0.039 0.000 1.088 576 I CA 1.715 63.041 61.300 0.044 0.000 1.357 576 I CB -1.424 36.599 38.000 0.038 0.000 1.051 576 I HN 0.370 nan 8.210 nan 0.000 0.409 577 P HA -0.117 nan 4.420 nan 0.000 0.221 577 P C 1.268 178.580 177.300 0.020 0.000 1.150 577 P CA 1.297 64.410 63.100 0.022 0.000 0.800 577 P CB -0.028 31.681 31.700 0.014 0.000 0.787 578 K N 0.175 120.590 120.400 0.025 0.000 2.057 578 K HA -0.093 4.230 4.320 0.004 0.000 0.206 578 K C 1.962 178.583 176.600 0.035 0.000 1.050 578 K CA 1.274 57.574 56.287 0.022 0.000 0.935 578 K CB -0.209 32.309 32.500 0.030 0.000 0.715 578 K HN 0.152 nan 8.250 nan 0.000 0.439 579 K N 0.648 121.083 120.400 0.058 0.000 2.097 579 K HA -0.084 4.238 4.320 0.004 0.000 0.205 579 K C 2.178 178.818 176.600 0.066 0.000 1.050 579 K CA 1.057 57.392 56.287 0.081 0.000 0.938 579 K CB -0.040 32.519 32.500 0.099 0.000 0.718 579 K HN 0.093 nan 8.250 nan 0.000 0.442 580 R N 0.948 121.477 120.500 0.049 0.000 2.081 580 R HA -0.154 4.188 4.340 0.004 0.000 0.235 580 R C 2.300 178.612 176.300 0.021 0.000 1.131 580 R CA 1.409 57.533 56.100 0.039 0.000 0.960 580 R CB -0.153 30.165 30.300 0.031 0.000 0.856 580 R HN 0.312 nan 8.270 nan 0.000 0.436 581 E N 0.878 121.082 120.200 0.007 0.000 2.077 581 E HA -0.174 4.178 4.350 0.004 0.000 0.193 581 E C 1.964 178.545 176.600 -0.032 0.000 0.989 581 E CA 0.974 57.364 56.400 -0.018 0.000 0.800 581 E CB 0.007 29.688 29.700 -0.031 0.000 0.746 581 E HN 0.265 nan 8.360 nan 0.000 0.452 582 I N 0.779 121.337 120.570 -0.019 0.000 2.163 582 I HA -0.302 3.870 4.170 0.004 0.000 0.243 582 I C 2.511 178.647 176.117 0.030 0.000 1.085 582 I CA 1.224 62.511 61.300 -0.021 0.000 1.347 582 I CB -0.293 37.748 38.000 0.068 0.000 1.044 582 I HN 0.172 nan 8.210 nan 0.000 0.408 583 A N 0.485 123.340 122.820 0.058 0.000 1.930 583 A HA -0.121 4.202 4.320 0.004 0.000 0.217 583 A C 2.527 180.133 177.584 0.037 0.000 1.175 583 A CA 1.641 53.719 52.037 0.070 0.000 0.627 583 A CB -0.786 18.260 19.000 0.076 0.000 0.815 583 A HN 0.440 nan 8.150 nan 0.000 0.443 584 A N 0.052 122.881 122.820 0.014 0.000 1.883 584 A HA -0.204 4.118 4.320 0.004 0.000 0.217 584 A C 2.087 179.665 177.584 -0.010 0.000 1.186 584 A CA 2.435 54.470 52.037 -0.002 0.000 0.624 584 A CB -0.426 18.566 19.000 -0.013 0.000 0.822 584 A HN 0.437 nan 8.150 nan 0.000 0.444 585 K N -0.052 120.334 120.400 -0.023 0.000 2.057 585 K HA -0.055 4.267 4.320 0.004 0.000 0.207 585 K C 1.663 178.259 176.600 -0.008 0.000 1.049 585 K CA 1.366 57.631 56.287 -0.036 0.000 0.931 585 K CB -0.397 32.053 32.500 -0.082 0.000 0.714 585 K HN 0.375 nan 8.250 nan 0.000 0.440 586 I N 0.930 121.515 120.570 0.024 0.000 2.163 586 I HA -0.265 3.907 4.170 0.004 0.000 0.243 586 I C 2.157 178.305 176.117 0.053 0.000 1.085 586 I CA 1.397 62.735 61.300 0.063 0.000 1.347 586 I CB -0.942 37.128 38.000 0.116 0.000 1.044 586 I HN 0.184 nan 8.210 nan 0.000 0.408 587 L N 0.140 121.386 121.223 0.038 0.000 2.201 587 L HA -0.173 4.169 4.340 0.004 0.000 0.212 587 L C 2.558 179.434 176.870 0.010 0.000 1.105 587 L CA 0.999 55.853 54.840 0.024 0.000 0.775 587 L CB -0.431 41.634 42.059 0.010 0.000 0.913 587 L HN 0.339 nan 8.230 nan 0.000 0.440 588 E N 0.381 120.583 120.200 0.004 0.000 2.028 588 E HA -0.218 4.134 4.350 0.004 0.000 0.190 588 E C 1.310 177.911 176.600 0.003 0.000 0.984 588 E CA 1.423 57.820 56.400 -0.004 0.000 0.800 588 E CB 0.161 29.853 29.700 -0.013 0.000 0.758 588 E HN 0.426 nan 8.360 nan 0.000 0.448 589 D N 0.520 120.925 120.400 0.009 0.000 2.317 589 D HA -0.071 4.571 4.640 0.004 0.000 0.211 589 D C -0.106 176.215 176.300 0.034 0.000 0.966 589 D CA 0.520 54.530 54.000 0.017 0.000 0.876 589 D CB -0.014 40.794 40.800 0.013 0.000 0.927 589 D HN 0.280 nan 8.370 nan 0.000 0.519 590 E N 0.281 120.506 120.200 0.042 0.000 2.360 590 E HA -0.261 4.091 4.350 0.004 0.000 0.238 590 E C -0.039 176.611 176.600 0.084 0.000 1.186 590 E CA 0.450 56.885 56.400 0.058 0.000 0.719 590 E CB -1.250 28.477 29.700 0.045 0.000 1.236 590 E HN 0.534 nan 8.360 nan 0.000 0.386 591 R N -1.260 119.300 120.500 0.101 0.000 2.765 591 R HA 0.321 4.664 4.340 0.004 0.000 0.277 591 R C -0.956 175.453 176.300 0.182 0.000 1.028 591 R CA -1.053 55.133 56.100 0.144 0.000 0.860 591 R CB 0.410 30.787 30.300 0.129 0.000 1.270 591 R HN 0.026 nan 8.270 nan 0.000 0.484 592 Y N 2.036 122.397 120.300 0.102 0.000 2.632 592 Y HA 0.273 4.826 4.550 0.004 0.000 0.329 592 Y C -0.519 175.459 175.900 0.130 0.000 1.174 592 Y CA 1.412 59.586 58.100 0.123 0.000 1.469 592 Y CB 0.749 39.272 38.460 0.105 0.000 1.242 592 Y HN 0.824 nan 8.280 nan 0.000 0.540 593 T N 3.250 117.565 114.554 -0.399 0.000 2.812 593 T HA 0.765 5.118 4.350 0.004 0.000 0.294 593 T C -1.292 173.167 174.700 -0.402 0.000 1.159 593 T CA -0.872 61.037 62.100 -0.319 0.000 1.008 593 T CB 1.462 70.261 68.868 -0.116 0.000 1.289 593 T HN 0.625 nan 8.240 nan 0.000 0.514 594 V N 0.000 119.782 119.914 -0.221 0.000 2.409 594 V HA 0.000 4.122 4.120 0.004 0.000 0.244 594 V CA 0.000 62.214 62.300 -0.144 0.000 1.235 594 V CB 0.000 31.816 31.823 -0.013 0.000 1.184 594 V HN 0.000 nan 8.190 nan 0.000 0.556