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 3kni_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.536 177.584 -0.080 0.000 1.274 2 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 2 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 3 V N 0.865 120.713 119.914 -0.111 0.000 3.754 3 V HA -0.240 3.880 4.120 -0.001 0.000 0.534 3 V C 0.596 176.604 176.094 -0.143 0.000 0.682 3 V CA 1.745 63.971 62.300 -0.124 0.000 2.094 3 V CB -0.283 31.498 31.823 -0.070 0.000 2.494 3 V HN 0.753 nan 8.190 nan 0.000 0.518 4 K N 4.535 124.819 120.400 -0.194 0.000 2.149 4 K HA 0.540 4.859 4.320 -0.001 0.000 0.245 4 K C -0.035 176.337 176.600 -0.379 0.000 1.024 4 K CA -0.546 55.564 56.287 -0.295 0.000 0.899 4 K CB 0.668 32.932 32.500 -0.394 0.000 1.038 4 K HN 0.602 nan 8.250 nan 0.000 0.496 5 K N 2.244 122.364 120.400 -0.466 0.000 2.716 5 K HA 0.188 4.508 4.320 -0.001 0.000 0.249 5 K C -1.393 174.993 176.600 -0.356 0.000 1.004 5 K CA -0.360 55.720 56.287 -0.345 0.000 0.968 5 K CB 0.474 32.890 32.500 -0.140 0.000 1.214 5 K HN 0.332 nan 8.250 nan 0.000 0.476 6 F N 1.803 121.757 119.950 0.008 0.000 2.403 6 F HA 0.373 4.900 4.527 -0.001 0.000 0.320 6 F C 1.094 176.863 175.800 -0.051 0.000 1.176 6 F CA -0.556 57.442 58.000 -0.002 0.000 1.206 6 F CB 0.434 39.403 39.000 -0.053 0.000 1.235 6 F HN 0.272 nan 8.300 nan 0.000 0.565 7 K N 1.666 122.186 120.400 0.200 0.000 2.107 7 K HA 0.242 4.562 4.320 -0.001 0.000 0.251 7 K C -2.193 174.366 176.600 -0.069 0.000 1.012 7 K CA -1.640 54.708 56.287 0.101 0.000 0.920 7 K CB 0.442 33.075 32.500 0.222 0.000 1.033 7 K HN 0.240 nan 8.250 nan 0.000 0.478 8 P HA 0.046 nan 4.420 nan 0.000 0.212 8 P C -0.816 176.438 177.300 -0.076 0.000 1.816 8 P CA -0.047 62.954 63.100 -0.166 0.000 0.944 8 P CB -0.555 31.054 31.700 -0.152 0.000 1.896 9 Y N -1.116 119.168 120.300 -0.027 0.000 2.477 9 Y HA 0.438 4.987 4.550 -0.000 0.000 0.303 9 Y C 0.392 176.273 175.900 -0.032 0.000 1.202 9 Y CA -0.497 57.590 58.100 -0.021 0.000 1.282 9 Y CB -0.131 38.326 38.460 -0.005 0.000 1.071 9 Y HN 0.107 nan 8.280 nan 0.000 0.510 10 T N 0.359 114.849 114.554 -0.107 0.000 3.168 10 T HA 0.226 4.575 4.350 -0.001 0.000 0.373 10 T C -3.197 171.408 174.700 -0.157 0.000 1.681 10 T CA -1.365 60.685 62.100 -0.083 0.000 1.135 10 T CB 1.308 70.153 68.868 -0.037 0.000 1.477 10 T HN -0.076 nan 8.240 nan 0.000 0.480 11 P HA 0.090 nan 4.420 nan 0.000 0.273 11 P C 0.966 178.196 177.300 -0.116 0.000 1.252 11 P CA 1.502 64.541 63.100 -0.101 0.000 0.809 11 P CB 0.172 31.851 31.700 -0.035 0.000 1.017 12 S N -0.568 115.101 115.700 -0.052 0.000 3.140 12 S HA -0.370 4.099 4.470 -0.001 0.000 0.283 12 S C 1.609 176.156 174.600 -0.090 0.000 1.462 12 S CA 1.717 59.915 58.200 -0.003 0.000 3.164 12 S CB -2.337 60.842 63.200 -0.034 0.000 1.477 12 S HN 0.607 nan 8.310 nan 0.000 0.493 13 R N 3.447 123.832 120.500 -0.192 0.000 2.425 13 R HA 0.010 4.350 4.340 -0.001 0.000 0.206 13 R C 2.330 178.450 176.300 -0.300 0.000 1.117 13 R CA 1.170 57.092 56.100 -0.296 0.000 1.098 13 R CB -0.241 29.770 30.300 -0.482 0.000 0.843 13 R HN 0.837 nan 8.270 nan 0.000 0.480 14 R N -0.985 119.298 120.500 -0.363 0.000 2.041 14 R HA -0.014 4.325 4.340 -0.001 0.000 0.221 14 R C 0.928 177.003 176.300 -0.375 0.000 1.196 14 R CA 0.925 56.723 56.100 -0.504 0.000 0.969 14 R CB -0.568 29.200 30.300 -0.887 0.000 0.858 14 R HN 0.173 nan 8.270 nan 0.000 0.444 15 F N 1.340 121.296 119.950 0.010 0.000 2.731 15 F HA 0.378 4.904 4.527 -0.001 0.000 0.304 15 F C 1.071 176.907 175.800 0.060 0.000 1.133 15 F CA -0.676 57.341 58.000 0.028 0.000 1.380 15 F CB -0.506 38.498 39.000 0.007 0.000 1.079 15 F HN -0.011 nan 8.300 nan 0.000 0.550 16 M N 2.058 121.802 119.600 0.240 0.000 2.240 16 M HA 0.343 4.823 4.480 -0.001 0.000 0.333 16 M C -0.163 176.358 176.300 0.369 0.000 1.110 16 M CA 0.424 55.875 55.300 0.251 0.000 1.173 16 M CB 0.742 33.426 32.600 0.140 0.000 1.458 16 M HN 0.292 nan 8.290 nan 0.000 0.458 17 T N 2.136 116.883 114.554 0.321 0.000 2.982 17 T HA 0.647 4.997 4.350 -0.001 0.000 0.321 17 T C -0.761 174.074 174.700 0.226 0.000 1.229 17 T CA -0.952 61.279 62.100 0.220 0.000 1.044 17 T CB 1.199 70.119 68.868 0.088 0.000 1.184 17 T HN 0.742 nan 8.240 nan 0.000 0.477 18 V N -0.523 119.480 119.914 0.148 0.000 2.962 18 V HA 1.010 5.129 4.120 -0.001 0.000 0.313 18 V C 0.566 176.641 176.094 -0.032 0.000 1.099 18 V CA -1.205 61.196 62.300 0.167 0.000 0.971 18 V CB 1.070 33.121 31.823 0.381 0.000 1.028 18 V HN 1.540 nan 8.190 nan 0.000 0.430 19 A N 1.683 124.430 122.820 -0.121 0.000 2.577 19 A HA 0.337 4.657 4.320 -0.001 0.000 0.233 19 A C 0.186 177.264 177.584 -0.843 0.000 1.076 19 A CA 0.976 52.747 52.037 -0.442 0.000 0.767 19 A CB -0.274 18.433 19.000 -0.488 0.000 1.017 19 A HN 1.393 nan 8.150 nan 0.000 0.511 20 D N 0.363 120.367 120.400 -0.660 0.000 2.427 20 D HA 0.438 5.078 4.640 -0.001 0.000 0.226 20 D C -0.433 175.556 176.300 -0.518 0.000 1.076 20 D CA -0.447 53.255 54.000 -0.497 0.000 0.849 20 D CB -0.156 40.513 40.800 -0.219 0.000 1.052 20 D HN 0.266 nan 8.370 nan 0.000 0.515 21 F N 2.086 122.057 119.950 0.036 0.000 2.695 21 F HA 0.095 4.622 4.527 -0.001 0.000 0.301 21 F C 2.317 178.133 175.800 0.026 0.000 1.182 21 F CA -0.198 57.828 58.000 0.044 0.000 1.412 21 F CB -0.773 38.266 39.000 0.065 0.000 1.056 21 F HN 0.341 nan 8.300 nan 0.000 0.522 22 S N 0.312 116.070 115.700 0.096 0.000 2.354 22 S HA -0.249 4.221 4.470 -0.001 0.000 0.219 22 S C 1.803 176.440 174.600 0.062 0.000 1.035 22 S CA 1.428 59.672 58.200 0.073 0.000 1.037 22 S CB -0.577 62.639 63.200 0.027 0.000 0.956 22 S HN 0.403 nan 8.310 nan 0.000 0.428 23 E N 1.558 121.776 120.200 0.031 0.000 2.339 23 E HA -0.161 4.188 4.350 -0.001 0.000 0.201 23 E C 1.919 178.544 176.600 0.040 0.000 1.015 23 E CA 1.290 57.703 56.400 0.021 0.000 0.841 23 E CB -0.767 28.931 29.700 -0.004 0.000 0.754 23 E HN 0.890 nan 8.360 nan 0.000 0.508 24 I N -0.927 119.693 120.570 0.083 0.000 2.731 24 I HA -0.030 4.139 4.170 -0.001 0.000 0.235 24 I C 0.694 176.859 176.117 0.080 0.000 1.064 24 I CA 0.604 61.961 61.300 0.095 0.000 1.439 24 I CB -0.467 37.636 38.000 0.171 0.000 1.255 24 I HN -0.106 nan 8.210 nan 0.000 0.446 25 T N 2.358 116.971 114.554 0.097 0.000 0.646 25 T HA -0.292 4.058 4.350 -0.001 0.000 0.761 25 T C 0.340 175.065 174.700 0.042 0.000 0.987 25 T CA 1.804 63.941 62.100 0.062 0.000 3.992 25 T CB -0.775 68.125 68.868 0.053 0.000 2.262 25 T HN 1.035 nan 8.240 nan 0.000 0.399 26 K N -0.387 120.030 120.400 0.028 0.000 3.010 26 K HA -0.247 4.073 4.320 -0.001 0.000 0.255 26 K C -0.259 176.357 176.600 0.027 0.000 0.929 26 K CA 1.928 58.229 56.287 0.023 0.000 0.687 26 K CB -2.515 29.998 32.500 0.022 0.000 1.304 26 K HN 1.674 nan 8.250 nan 0.000 0.479 27 T N -1.429 113.139 114.554 0.024 0.000 4.013 27 T HA 0.331 4.681 4.350 -0.001 0.000 0.431 27 T C -0.476 174.232 174.700 0.013 0.000 1.108 27 T CA 0.125 62.242 62.100 0.028 0.000 1.053 27 T CB 0.802 69.699 68.868 0.049 0.000 1.295 27 T HN 0.295 nan 8.240 nan 0.000 0.437 28 E N 3.205 123.398 120.200 -0.011 0.000 2.713 28 E HA 0.337 4.687 4.350 -0.001 0.000 0.201 28 E C -2.312 174.262 176.600 -0.043 0.000 0.935 28 E CA 0.181 56.545 56.400 -0.059 0.000 1.273 28 E CB -0.116 29.526 29.700 -0.097 0.000 1.221 28 E HN 0.576 nan 8.360 nan 0.000 0.547 29 P HA 0.200 nan 4.420 nan 0.000 0.290 29 P C -0.232 177.089 177.300 0.034 0.000 1.276 29 P CA -0.120 62.977 63.100 -0.005 0.000 0.808 29 P CB 1.640 33.335 31.700 -0.008 0.000 0.966 30 E N 2.207 122.440 120.200 0.054 0.000 3.976 30 E HA 0.066 4.416 4.350 -0.001 0.000 0.377 30 E C -0.054 176.609 176.600 0.105 0.000 1.526 30 E CA -0.109 56.359 56.400 0.114 0.000 2.100 30 E CB -0.134 29.646 29.700 0.134 0.000 1.275 30 E HN 0.281 nan 8.360 nan 0.000 0.764 31 K N 0.781 121.255 120.400 0.124 0.000 2.385 31 K HA 0.111 4.430 4.320 -0.001 0.000 0.229 31 K C 0.737 177.342 176.600 0.008 0.000 1.089 31 K CA 0.069 56.372 56.287 0.026 0.000 1.060 31 K CB -0.108 32.332 32.500 -0.099 0.000 1.698 31 K HN 0.416 nan 8.250 nan 0.000 0.469 32 S N 2.623 118.337 115.700 0.023 0.000 2.422 32 S HA -0.208 4.261 4.470 -0.001 0.000 0.241 32 S C 1.079 175.681 174.600 0.002 0.000 1.076 32 S CA 1.494 59.705 58.200 0.019 0.000 1.066 32 S CB -0.335 62.874 63.200 0.015 0.000 0.890 32 S HN 0.583 nan 8.310 nan 0.000 0.465 33 L N 1.869 123.082 121.223 -0.017 0.000 5.785 33 L HA 0.069 4.409 4.340 -0.001 0.000 0.278 33 L C 1.021 177.865 176.870 -0.044 0.000 1.486 33 L CA 1.216 56.036 54.840 -0.033 0.000 0.770 33 L CB -1.885 40.147 42.059 -0.045 0.000 1.368 33 L HN 0.339 nan 8.230 nan 0.000 0.356 34 V N -0.710 119.190 119.914 -0.024 0.000 6.548 34 V HA -0.291 3.828 4.120 -0.001 0.000 0.355 34 V C 0.951 177.027 176.094 -0.031 0.000 0.393 34 V CA 1.033 63.322 62.300 -0.018 0.000 0.714 34 V CB -0.917 30.889 31.823 -0.029 0.000 0.276 34 V HN 0.750 nan 8.190 nan 0.000 1.300 35 K N 0.013 120.408 120.400 -0.009 0.000 2.585 35 K HA 0.348 4.668 4.320 -0.001 0.000 0.210 35 K C -2.246 174.428 176.600 0.123 0.000 1.504 35 K CA 0.560 56.851 56.287 0.007 0.000 1.029 35 K CB 0.717 33.134 32.500 -0.138 0.000 1.332 35 K HN 0.586 nan 8.250 nan 0.000 0.569 36 P HA 0.593 nan 4.420 nan 0.000 0.288 36 P C -0.569 176.830 177.300 0.166 0.000 1.300 36 P CA -0.590 62.591 63.100 0.136 0.000 0.910 36 P CB 2.403 34.163 31.700 0.100 0.000 1.256 37 L N -1.111 120.237 121.223 0.208 0.000 2.671 37 L HA 0.445 4.784 4.340 -0.001 0.000 0.259 37 L C 0.028 176.983 176.870 0.141 0.000 1.021 37 L CA -1.104 53.841 54.840 0.175 0.000 0.871 37 L CB 2.448 44.632 42.059 0.209 0.000 1.472 37 L HN 0.313 nan 8.230 nan 0.000 0.410 38 K N 2.290 122.741 120.400 0.084 0.000 2.383 38 K HA 0.190 4.510 4.320 -0.001 0.000 0.286 38 K C -0.765 175.872 176.600 0.062 0.000 1.051 38 K CA -0.098 56.229 56.287 0.066 0.000 0.974 38 K CB 0.655 33.179 32.500 0.040 0.000 0.968 38 K HN 0.390 nan 8.250 nan 0.000 0.475 39 K N 3.342 123.793 120.400 0.085 0.000 2.323 39 K HA 0.199 4.519 4.320 -0.001 0.000 0.259 39 K C -1.196 175.442 176.600 0.063 0.000 0.947 39 K CA -0.584 55.749 56.287 0.078 0.000 0.819 39 K CB 1.535 34.127 32.500 0.152 0.000 1.109 39 K HN 0.536 nan 8.250 nan 0.000 0.429 40 T N 2.563 117.141 114.554 0.040 0.000 2.875 40 T HA 0.203 4.552 4.350 -0.001 0.000 0.307 40 T C 0.490 175.218 174.700 0.047 0.000 1.013 40 T CA -0.666 61.457 62.100 0.037 0.000 0.970 40 T CB 0.887 69.767 68.868 0.021 0.000 0.986 40 T HN 0.685 nan 8.240 nan 0.000 0.536 41 G N 1.306 110.141 108.800 0.059 0.000 2.594 41 G HA2 0.507 4.466 3.960 -0.001 0.000 0.243 41 G HA3 0.507 4.466 3.960 -0.001 0.000 0.243 41 G C 0.225 175.156 174.900 0.051 0.000 1.229 41 G CA -0.420 44.719 45.100 0.065 0.000 0.843 41 G HN 1.027 nan 8.290 nan 0.000 0.578 42 G N 0.948 109.779 108.800 0.051 0.000 1.882 42 G HA2 0.367 4.327 3.960 -0.001 0.000 0.256 42 G HA3 0.367 4.327 3.960 -0.001 0.000 0.256 42 G C 0.354 175.278 174.900 0.039 0.000 2.065 42 G CA -0.241 44.883 45.100 0.040 0.000 0.882 42 G HN 0.843 nan 8.290 nan 0.000 0.574 43 R N 0.761 121.286 120.500 0.042 0.000 2.285 43 R HA 0.063 4.403 4.340 -0.001 0.000 0.213 43 R C 0.919 177.231 176.300 0.020 0.000 1.068 43 R CA 1.311 57.434 56.100 0.038 0.000 1.004 43 R CB -0.296 30.031 30.300 0.045 0.000 0.873 43 R HN 0.460 nan 8.270 nan 0.000 0.467 44 N N -0.144 118.565 118.700 0.015 0.000 3.178 44 N HA 0.252 4.992 4.740 -0.001 0.000 0.352 44 N C -0.322 175.189 175.510 0.003 0.000 1.423 44 N CA -0.437 52.616 53.050 0.005 0.000 0.698 44 N CB -0.035 38.454 38.487 0.003 0.000 1.400 44 N HN 0.178 nan 8.380 nan 0.000 0.586 45 N N -0.747 117.952 118.700 -0.002 0.000 2.342 45 N HA 0.115 4.854 4.740 -0.001 0.000 0.128 45 N C -0.260 175.248 175.510 -0.003 0.000 1.745 45 N CA -0.059 52.988 53.050 -0.005 0.000 1.221 45 N CB -0.373 38.106 38.487 -0.012 0.000 1.349 45 N HN 0.207 nan 8.380 nan 0.000 0.294 46 Q N 0.470 120.266 119.800 -0.006 0.000 2.336 46 Q HA 0.497 4.837 4.340 -0.001 0.000 0.231 46 Q C 0.389 176.387 176.000 -0.002 0.000 0.900 46 Q CA 0.614 56.414 55.803 -0.004 0.000 0.966 46 Q CB -0.619 28.115 28.738 -0.007 0.000 1.219 46 Q HN 0.830 nan 8.270 nan 0.000 0.412 47 G N -0.666 108.134 108.800 0.000 0.000 1.676 47 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.199 47 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.199 47 G C -0.651 174.251 174.900 0.004 0.000 1.990 47 G CA -0.781 44.321 45.100 0.003 0.000 1.393 47 G HN 0.288 nan 8.290 nan 0.000 0.449 48 R N 1.524 122.025 120.500 0.002 0.000 2.738 48 R HA 0.495 4.834 4.340 -0.001 0.000 0.268 48 R C 0.656 176.956 176.300 0.000 0.000 1.062 48 R CA -0.190 55.912 56.100 0.004 0.000 1.158 48 R CB 0.945 31.248 30.300 0.006 0.000 1.046 48 R HN 0.792 nan 8.270 nan 0.000 0.493 49 I N 1.290 121.862 120.570 0.003 0.000 2.533 49 I HA -0.072 4.097 4.170 -0.001 0.000 0.284 49 I C 0.797 176.908 176.117 -0.011 0.000 1.109 49 I CA 0.507 61.803 61.300 -0.005 0.000 1.412 49 I CB 1.008 39.000 38.000 -0.013 0.000 1.396 49 I HN 0.875 nan 8.210 nan 0.000 0.543 50 T N 4.499 119.039 114.554 -0.023 0.000 3.084 50 T HA 0.316 4.666 4.350 -0.001 0.000 0.270 50 T C -0.156 174.517 174.700 -0.044 0.000 1.008 50 T CA -0.171 61.902 62.100 -0.045 0.000 0.900 50 T CB -0.193 68.637 68.868 -0.062 0.000 1.084 50 T HN 0.364 nan 8.240 nan 0.000 0.538 51 V N 1.934 121.830 119.914 -0.030 0.000 2.614 51 V HA 0.479 4.598 4.120 -0.001 0.000 0.281 51 V C -0.356 175.672 176.094 -0.110 0.000 1.031 51 V CA -1.327 60.958 62.300 -0.026 0.000 0.899 51 V CB 1.019 32.845 31.823 0.005 0.000 1.037 51 V HN 0.294 nan 8.190 nan 0.000 0.456 52 R N 3.100 123.430 120.500 -0.283 0.000 2.734 52 R HA 0.441 4.780 4.340 -0.001 0.000 0.266 52 R C 0.476 176.375 176.300 -0.667 0.000 1.044 52 R CA -0.055 55.594 56.100 -0.752 0.000 1.128 52 R CB -0.068 29.247 30.300 -1.642 0.000 1.010 52 R HN 0.630 nan 8.270 nan 0.000 0.461 53 F N -2.882 117.086 119.950 0.028 0.000 2.748 53 F HA -0.320 4.207 4.527 -0.001 0.000 0.370 53 F C 0.750 176.591 175.800 0.068 0.000 0.620 53 F CA 0.633 58.660 58.000 0.044 0.000 1.233 53 F CB -1.418 37.610 39.000 0.048 0.000 1.708 53 F HN 0.486 nan 8.300 nan 0.000 0.298 54 R N 1.130 121.721 120.500 0.151 0.000 2.828 54 R HA 0.589 4.928 4.340 -0.001 0.000 0.270 54 R C 1.112 177.483 176.300 0.119 0.000 1.244 54 R CA 0.614 56.794 56.100 0.132 0.000 1.143 54 R CB -0.405 29.948 30.300 0.088 0.000 1.128 54 R HN 0.664 nan 8.270 nan 0.000 0.587 55 G N -1.250 107.613 108.800 0.105 0.000 2.719 55 G HA2 0.276 4.235 3.960 -0.001 0.000 0.686 55 G HA3 0.276 4.235 3.960 -0.001 0.000 0.686 55 G C 0.104 175.066 174.900 0.104 0.000 1.201 55 G CA -0.057 45.099 45.100 0.093 0.000 0.768 55 G HN 0.983 nan 8.290 nan 0.000 0.629 56 G N -0.263 108.593 108.800 0.092 0.000 2.681 56 G HA2 0.483 4.443 3.960 -0.001 0.000 0.220 56 G HA3 0.483 4.443 3.960 -0.001 0.000 0.220 56 G C 1.206 176.176 174.900 0.116 0.000 1.353 56 G CA 1.241 46.399 45.100 0.095 0.000 0.872 56 G HN 3.276 nan 8.290 nan 0.000 0.557 57 G N -2.254 106.626 108.800 0.133 0.000 2.699 57 G HA2 0.318 4.277 3.960 -0.001 0.000 0.686 57 G HA3 0.318 4.277 3.960 -0.001 0.000 0.686 57 G C -0.190 174.798 174.900 0.147 0.000 1.301 57 G CA 0.679 45.885 45.100 0.175 0.000 0.816 57 G HN 2.195 nan 8.290 nan 0.000 0.595 58 H N 0.372 119.501 119.070 0.099 0.000 3.001 58 H HA 0.362 4.918 4.556 -0.001 0.000 0.334 58 H C 1.170 176.527 175.328 0.048 0.000 1.034 58 H CA 0.784 56.857 56.048 0.042 0.000 1.420 58 H CB 0.592 30.363 29.762 0.014 0.000 1.405 58 H HN 0.756 nan 8.280 nan 0.000 0.593 59 K N 3.943 124.483 120.400 0.233 0.000 2.451 59 K HA 0.088 4.408 4.320 -0.001 0.000 0.280 59 K C -0.554 176.218 176.600 0.286 0.000 1.020 59 K CA 0.091 56.506 56.287 0.213 0.000 1.008 59 K CB 0.540 33.109 32.500 0.116 0.000 0.917 59 K HN 0.608 nan 8.250 nan 0.000 0.478 60 R N 3.433 124.036 120.500 0.170 0.000 2.888 60 R HA 0.460 4.799 4.340 -0.001 0.000 0.266 60 R C -1.443 174.927 176.300 0.117 0.000 1.020 60 R CA -1.067 55.112 56.100 0.132 0.000 0.963 60 R CB 1.003 31.380 30.300 0.128 0.000 1.197 60 R HN 0.489 nan 8.270 nan 0.000 0.481 61 L N 3.893 125.175 121.223 0.098 0.000 2.295 61 L HA 0.261 4.600 4.340 -0.001 0.000 0.281 61 L C -1.130 175.812 176.870 0.119 0.000 1.018 61 L CA -0.493 54.410 54.840 0.105 0.000 0.841 61 L CB 0.574 42.675 42.059 0.069 0.000 1.218 61 L HN 0.639 nan 8.230 nan 0.000 0.424 62 Y N 4.822 125.157 120.300 0.059 0.000 2.605 62 Y HA 0.204 4.754 4.550 -0.001 0.000 0.336 62 Y C 0.198 176.138 175.900 0.067 0.000 1.111 62 Y CA -0.058 58.078 58.100 0.059 0.000 1.422 62 Y CB 0.346 38.842 38.460 0.059 0.000 1.193 62 Y HN 0.531 nan 8.280 nan 0.000 0.526 63 R N 6.122 126.285 120.500 -0.562 0.000 2.410 63 R HA 0.382 4.722 4.340 -0.001 0.000 0.288 63 R C -0.819 175.048 176.300 -0.722 0.000 1.051 63 R CA -0.528 55.348 56.100 -0.373 0.000 1.021 63 R CB 0.731 30.820 30.300 -0.351 0.000 1.032 63 R HN 0.875 nan 8.270 nan 0.000 0.481 64 I N 4.991 125.498 120.570 -0.105 0.000 2.388 64 I HA 0.270 4.440 4.170 -0.001 0.000 0.281 64 I C -0.772 175.392 176.117 0.078 0.000 1.046 64 I CA -0.569 60.762 61.300 0.052 0.000 1.187 64 I CB 0.314 38.487 38.000 0.288 0.000 1.351 64 I HN 0.487 nan 8.210 nan 0.000 0.472 65 I N 6.622 127.132 120.570 -0.099 0.000 2.488 65 I HA 0.309 4.479 4.170 -0.001 0.000 0.299 65 I C -0.578 175.319 176.117 -0.366 0.000 0.984 65 I CA -0.171 61.019 61.300 -0.183 0.000 1.250 65 I CB 1.743 39.535 38.000 -0.347 0.000 1.389 65 I HN 0.543 nan 8.210 nan 0.000 0.488 66 D N 5.105 125.338 120.400 -0.277 0.000 2.343 66 D HA 0.147 4.786 4.640 -0.001 0.000 0.255 66 D C 0.103 176.180 176.300 -0.373 0.000 1.187 66 D CA 0.258 54.099 54.000 -0.266 0.000 0.875 66 D CB 0.393 41.090 40.800 -0.172 0.000 1.136 66 D HN 0.424 nan 8.370 nan 0.000 0.469 67 F N 1.911 121.787 119.950 -0.124 0.000 2.437 67 F HA 0.114 4.641 4.527 -0.001 0.000 0.288 67 F C 1.191 176.823 175.800 -0.280 0.000 1.085 67 F CA -0.185 57.737 58.000 -0.130 0.000 1.430 67 F CB 0.253 39.214 39.000 -0.065 0.000 1.120 67 F HN 0.300 nan 8.300 nan 0.000 0.556 68 K N 1.181 121.374 120.400 -0.346 0.000 2.180 68 K HA 0.257 4.577 4.320 -0.001 0.000 0.250 68 K C 0.420 176.399 176.600 -1.036 0.000 1.135 68 K CA -0.264 55.350 56.287 -1.121 0.000 1.037 68 K CB 0.390 31.967 32.500 -1.539 0.000 1.624 68 K HN 0.058 nan 8.250 nan 0.000 0.382 69 R N 1.583 121.716 120.500 -0.611 0.000 2.328 69 R HA -0.018 4.322 4.340 -0.001 0.000 0.206 69 R C -0.116 175.950 176.300 -0.390 0.000 0.990 69 R CA 0.202 56.074 56.100 -0.381 0.000 1.085 69 R CB 0.023 30.243 30.300 -0.133 0.000 0.998 69 R HN 0.800 nan 8.270 nan 0.000 0.484 70 W N 0.011 121.063 121.300 -0.414 0.000 3.466 70 W HA 0.194 4.854 4.660 -0.000 0.000 0.323 70 W C 0.157 176.526 176.519 -0.251 0.000 1.264 70 W CA -1.018 56.005 57.345 -0.538 0.000 1.750 70 W CB -0.170 28.815 29.460 -0.792 0.000 1.040 70 W HN -0.147 nan 8.180 nan 0.000 0.742 71 D N 1.722 121.990 120.400 -0.220 0.000 2.128 71 D HA -0.106 4.534 4.640 -0.001 0.000 0.213 71 D C 0.860 177.104 176.300 -0.094 0.000 0.983 71 D CA 0.989 54.905 54.000 -0.141 0.000 0.889 71 D CB -0.276 40.373 40.800 -0.252 0.000 1.018 71 D HN 0.050 nan 8.370 nan 0.000 0.448 72 K N 2.485 122.781 120.400 -0.174 0.000 2.081 72 K HA 0.169 4.488 4.320 -0.001 0.000 0.230 72 K C -0.314 176.314 176.600 0.047 0.000 1.199 72 K CA -0.016 56.205 56.287 -0.110 0.000 1.130 72 K CB -0.099 32.228 32.500 -0.288 0.000 1.386 72 K HN 0.026 nan 8.250 nan 0.000 0.280 73 V N 0.039 119.984 119.914 0.052 0.000 2.614 73 V HA 0.304 4.424 4.120 -0.001 0.000 0.291 73 V C 1.668 177.813 176.094 0.086 0.000 1.049 73 V CA 0.249 62.606 62.300 0.095 0.000 1.038 73 V CB 0.662 32.547 31.823 0.103 0.000 0.980 73 V HN 0.934 nan 8.190 nan 0.000 0.481 74 G N 3.863 112.719 108.800 0.093 0.000 2.708 74 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.229 74 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.229 74 G C 0.244 175.197 174.900 0.089 0.000 1.236 74 G CA 0.299 45.442 45.100 0.072 0.000 0.749 74 G HN 0.814 nan 8.290 nan 0.000 0.515 75 I N 3.846 124.490 120.570 0.123 0.000 2.648 75 I HA 0.360 4.530 4.170 -0.001 0.000 0.284 75 I C -1.288 174.942 176.117 0.189 0.000 1.153 75 I CA -1.460 59.939 61.300 0.166 0.000 1.426 75 I CB 0.620 38.754 38.000 0.223 0.000 1.381 75 I HN 0.183 nan 8.210 nan 0.000 0.571 76 P HA 0.678 nan 4.420 nan 0.000 0.292 76 P C -1.455 175.748 177.300 -0.163 0.000 1.304 76 P CA -0.690 62.389 63.100 -0.034 0.000 0.848 76 P CB 2.285 33.975 31.700 -0.016 0.000 1.260 77 A N -0.446 122.204 122.820 -0.284 0.000 2.577 77 A HA 0.475 4.794 4.320 -0.001 0.000 0.297 77 A C -0.435 177.026 177.584 -0.205 0.000 1.060 77 A CA -0.729 51.108 52.037 -0.334 0.000 0.697 77 A CB 1.171 19.683 19.000 -0.814 0.000 1.281 77 A HN 0.522 nan 8.150 nan 0.000 0.402 78 K N 0.369 120.701 120.400 -0.113 0.000 2.136 78 K HA 0.539 4.859 4.320 -0.001 0.000 0.237 78 K C -0.896 175.622 176.600 -0.136 0.000 1.048 78 K CA -0.203 56.033 56.287 -0.084 0.000 0.880 78 K CB 0.732 33.216 32.500 -0.026 0.000 1.105 78 K HN 0.475 nan 8.250 nan 0.000 0.507 79 V N 2.795 122.637 119.914 -0.120 0.000 2.284 79 V HA 0.164 4.284 4.120 -0.001 0.000 0.274 79 V C 0.836 176.831 176.094 -0.166 0.000 1.023 79 V CA -0.057 62.163 62.300 -0.133 0.000 0.808 79 V CB 0.401 32.176 31.823 -0.080 0.000 1.035 79 V HN 0.960 nan 8.190 nan 0.000 0.445 80 A N 5.180 127.815 122.820 -0.309 0.000 1.849 80 A HA 0.279 4.598 4.320 -0.001 0.000 0.216 80 A C 1.137 178.619 177.584 -0.170 0.000 1.225 80 A CA 1.928 53.716 52.037 -0.414 0.000 0.653 80 A CB -0.194 18.316 19.000 -0.817 0.000 0.844 80 A HN 1.306 nan 8.150 nan 0.000 0.453 81 A N -2.461 120.297 122.820 -0.102 0.000 2.583 81 A HA 0.682 5.001 4.320 -0.001 0.000 0.289 81 A C -0.944 176.644 177.584 0.007 0.000 1.151 81 A CA -0.493 51.529 52.037 -0.024 0.000 0.695 81 A CB 0.786 19.791 19.000 0.007 0.000 1.290 81 A HN 0.415 nan 8.150 nan 0.000 0.419 82 I N 1.987 122.565 120.570 0.014 0.000 2.502 82 I HA 0.229 4.399 4.170 -0.001 0.000 0.276 82 I C -0.402 175.730 176.117 0.025 0.000 1.057 82 I CA -0.027 61.279 61.300 0.011 0.000 1.163 82 I CB 0.825 38.828 38.000 0.005 0.000 1.288 82 I HN 0.751 nan 8.210 nan 0.000 0.479 83 E N 4.088 124.297 120.200 0.014 0.000 2.280 83 E HA 0.300 4.650 4.350 -0.001 0.000 0.261 83 E C -0.890 175.727 176.600 0.028 0.000 1.088 83 E CA -0.736 55.685 56.400 0.035 0.000 0.915 83 E CB 1.610 31.332 29.700 0.037 0.000 1.141 83 E HN 0.390 nan 8.360 nan 0.000 0.433 84 Y N 0.878 121.145 120.300 -0.055 0.000 2.326 84 Y HA 0.169 4.719 4.550 -0.001 0.000 0.333 84 Y C -0.499 175.334 175.900 -0.111 0.000 1.240 84 Y CA 0.121 58.192 58.100 -0.049 0.000 1.365 84 Y CB 1.041 39.484 38.460 -0.028 0.000 1.289 84 Y HN 0.419 nan 8.280 nan 0.000 0.548 85 D N 6.420 126.575 120.400 -0.408 0.000 2.613 85 D HA 0.190 4.830 4.640 -0.001 0.000 0.230 85 D C -2.340 173.753 176.300 -0.345 0.000 1.365 85 D CA -1.942 51.911 54.000 -0.244 0.000 0.976 85 D CB 1.919 42.542 40.800 -0.295 0.000 1.415 85 D HN 0.335 nan 8.370 nan 0.000 0.589 86 P HA -0.000 nan 4.420 nan 0.000 0.234 86 P C 0.120 177.439 177.300 0.031 0.000 1.167 86 P CA 0.355 63.504 63.100 0.081 0.000 0.763 86 P CB 0.444 32.281 31.700 0.228 0.000 0.835 87 N N 0.629 119.324 118.700 -0.009 0.000 2.251 87 N HA 0.086 4.825 4.740 -0.001 0.000 0.217 87 N C 0.434 175.955 175.510 0.019 0.000 1.124 87 N CA 0.106 53.178 53.050 0.036 0.000 0.843 87 N CB 0.626 39.144 38.487 0.052 0.000 1.024 87 N HN 0.431 nan 8.380 nan 0.000 0.501 88 R N -1.744 118.733 120.500 -0.038 0.000 2.753 88 R HA 0.195 4.535 4.340 -0.001 0.000 0.272 88 R C 0.356 176.597 176.300 -0.099 0.000 1.034 88 R CA -0.627 55.455 56.100 -0.031 0.000 0.869 88 R CB 0.175 30.465 30.300 -0.017 0.000 1.264 88 R HN -0.098 nan 8.270 nan 0.000 0.481 89 S N 0.213 115.893 115.700 -0.032 0.000 2.425 89 S HA 0.138 4.608 4.470 -0.001 0.000 0.225 89 S C 1.029 175.576 174.600 -0.089 0.000 1.024 89 S CA 0.391 58.550 58.200 -0.068 0.000 0.951 89 S CB 0.037 63.384 63.200 0.246 0.000 0.796 89 S HN 0.750 nan 8.310 nan 0.000 0.498 90 A N 2.385 125.183 122.820 -0.036 0.000 2.304 90 A HA 0.658 4.978 4.320 -0.001 0.000 0.271 90 A C 0.135 177.651 177.584 -0.114 0.000 1.091 90 A CA -0.742 51.269 52.037 -0.043 0.000 0.812 90 A CB 0.376 19.382 19.000 0.010 0.000 1.056 90 A HN 0.369 nan 8.150 nan 0.000 0.489 91 R N 0.774 121.208 120.500 -0.109 0.000 2.404 91 R HA 0.393 4.733 4.340 -0.001 0.000 0.291 91 R C 0.104 176.323 176.300 -0.134 0.000 1.025 91 R CA -0.480 55.536 56.100 -0.141 0.000 0.991 91 R CB 0.447 30.689 30.300 -0.096 0.000 1.053 91 R HN 0.792 nan 8.270 nan 0.000 0.479 92 I N -1.222 119.226 120.570 -0.204 0.000 2.577 92 I HA 0.668 4.837 4.170 -0.001 0.000 0.300 92 I C -0.314 175.698 176.117 -0.174 0.000 0.990 92 I CA -0.764 60.382 61.300 -0.256 0.000 1.283 92 I CB 1.824 39.498 38.000 -0.543 0.000 1.411 92 I HN 0.482 nan 8.210 nan 0.000 0.515 93 A N 6.830 129.602 122.820 -0.081 0.000 2.355 93 A HA 0.628 4.947 4.320 -0.001 0.000 0.317 93 A C -0.861 176.856 177.584 0.223 0.000 1.094 93 A CA -0.711 51.344 52.037 0.029 0.000 0.764 93 A CB 1.480 20.488 19.000 0.013 0.000 1.230 93 A HN 0.822 nan 8.150 nan 0.000 0.448 94 L N 3.958 125.325 121.223 0.241 0.000 2.282 94 L HA 0.715 5.055 4.340 -0.001 0.000 0.288 94 L C -1.633 175.212 176.870 -0.041 0.000 1.033 94 L CA -0.778 54.197 54.840 0.225 0.000 0.807 94 L CB 1.083 43.271 42.059 0.215 0.000 1.209 94 L HN 0.755 nan 8.230 nan 0.000 0.423 95 L N 2.489 123.657 121.223 -0.092 0.000 2.464 95 L HA 0.513 4.852 4.340 -0.001 0.000 0.266 95 L C -0.725 176.073 176.870 -0.120 0.000 0.965 95 L CA -0.727 53.998 54.840 -0.191 0.000 0.833 95 L CB 1.484 43.458 42.059 -0.142 0.000 1.296 95 L HN 0.361 nan 8.230 nan 0.000 0.405 96 H N 2.154 121.197 119.070 -0.046 0.000 2.819 96 H HA 0.320 4.876 4.556 -0.001 0.000 0.303 96 H C -0.896 174.416 175.328 -0.026 0.000 1.058 96 H CA -0.072 55.966 56.048 -0.016 0.000 1.471 96 H CB 0.306 30.059 29.762 -0.016 0.000 1.480 96 H HN 0.617 nan 8.280 nan 0.000 0.517 97 Y N 1.037 121.385 120.300 0.080 0.000 2.298 97 Y HA -0.026 4.523 4.550 -0.001 0.000 0.329 97 Y C 1.677 177.597 175.900 0.032 0.000 1.293 97 Y CA -0.293 57.826 58.100 0.032 0.000 1.388 97 Y CB 0.979 39.439 38.460 0.000 0.000 1.309 97 Y HN 0.328 nan 8.280 nan 0.000 0.544 98 V N 0.323 120.349 119.914 0.187 0.000 2.871 98 V HA -0.175 3.944 4.120 -0.001 0.000 0.256 98 V C 1.421 177.571 176.094 0.092 0.000 1.082 98 V CA 1.665 64.028 62.300 0.105 0.000 1.105 98 V CB -0.379 31.490 31.823 0.078 0.000 0.713 98 V HN 0.762 nan 8.190 nan 0.000 0.473 99 D N -0.047 120.428 120.400 0.125 0.000 2.310 99 D HA 0.064 4.703 4.640 -0.001 0.000 0.212 99 D C 1.813 178.131 176.300 0.030 0.000 0.965 99 D CA 1.445 55.478 54.000 0.055 0.000 0.879 99 D CB 0.345 41.154 40.800 0.015 0.000 0.921 99 D HN 0.483 nan 8.370 nan 0.000 0.510 100 G N 0.461 109.294 108.800 0.054 0.000 2.784 100 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.204 100 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.204 100 G C 0.215 175.130 174.900 0.025 0.000 1.300 100 G CA 0.133 45.243 45.100 0.017 0.000 0.863 100 G HN 0.506 nan 8.290 nan 0.000 0.541 101 E N 2.408 122.614 120.200 0.010 0.000 2.708 101 E HA 0.243 4.593 4.350 -0.001 0.000 0.260 101 E C 0.022 176.659 176.600 0.062 0.000 0.937 101 E CA 0.533 56.928 56.400 -0.010 0.000 0.953 101 E CB 0.218 29.867 29.700 -0.084 0.000 0.915 101 E HN 0.496 nan 8.360 nan 0.000 0.487 102 K N 4.086 124.505 120.400 0.032 0.000 2.118 102 K HA 0.525 4.845 4.320 -0.001 0.000 0.254 102 K C -0.058 176.530 176.600 -0.020 0.000 0.961 102 K CA -0.809 55.517 56.287 0.065 0.000 0.876 102 K CB 1.649 34.173 32.500 0.039 0.000 1.077 102 K HN 0.491 nan 8.250 nan 0.000 0.440 103 R N 0.961 121.459 120.500 -0.002 0.000 2.795 103 R HA 0.384 4.724 4.340 -0.001 0.000 0.268 103 R C -1.114 175.145 176.300 -0.069 0.000 1.041 103 R CA -0.887 55.180 56.100 -0.055 0.000 0.927 103 R CB 1.348 31.679 30.300 0.051 0.000 1.235 103 R HN 0.575 nan 8.270 nan 0.000 0.463 104 Y N 0.319 120.583 120.300 -0.059 0.000 2.468 104 Y HA 0.594 5.144 4.550 -0.001 0.000 0.342 104 Y C -0.350 175.466 175.900 -0.140 0.000 1.021 104 Y CA -1.261 56.779 58.100 -0.101 0.000 1.079 104 Y CB 2.329 40.704 38.460 -0.141 0.000 1.226 104 Y HN 0.373 nan 8.280 nan 0.000 0.460 105 I N 4.788 125.394 120.570 0.059 0.000 2.627 105 I HA 0.284 4.454 4.170 -0.001 0.000 0.288 105 I C -0.898 175.199 176.117 -0.032 0.000 1.202 105 I CA -0.935 60.343 61.300 -0.037 0.000 1.050 105 I CB 1.232 39.234 38.000 0.002 0.000 1.264 105 I HN 0.595 nan 8.210 nan 0.000 0.429 106 I N 7.542 128.081 120.570 -0.052 0.000 3.045 106 I HA 0.170 4.339 4.170 -0.001 0.000 0.306 106 I C 0.139 176.303 176.117 0.079 0.000 1.232 106 I CA 0.373 61.679 61.300 0.011 0.000 1.415 106 I CB 0.310 38.373 38.000 0.105 0.000 1.364 106 I HN 0.862 nan 8.210 nan 0.000 0.538 107 A N 8.829 131.666 122.820 0.028 0.000 2.354 107 A HA 0.559 4.879 4.320 -0.001 0.000 0.281 107 A C -2.171 175.420 177.584 0.011 0.000 1.174 107 A CA -1.365 50.695 52.037 0.037 0.000 0.828 107 A CB -0.117 18.881 19.000 -0.002 0.000 1.099 107 A HN 0.680 nan 8.150 nan 0.000 0.516 108 P HA -0.027 nan 4.420 nan 0.000 0.273 108 P C -0.454 176.785 177.300 -0.103 0.000 1.252 108 P CA 0.042 63.051 63.100 -0.151 0.000 0.809 108 P CB 0.448 32.121 31.700 -0.044 0.000 1.017 109 D N -0.877 119.449 120.400 -0.124 0.000 2.313 109 D HA 0.415 5.054 4.640 -0.001 0.000 0.239 109 D C 1.066 177.339 176.300 -0.046 0.000 1.142 109 D CA 0.760 54.716 54.000 -0.073 0.000 0.847 109 D CB -0.018 40.738 40.800 -0.073 0.000 1.082 109 D HN 0.540 nan 8.370 nan 0.000 0.480 110 G N 3.966 112.748 108.800 -0.030 0.000 2.697 110 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.200 110 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.200 110 G C 0.064 174.956 174.900 -0.013 0.000 1.106 110 G CA -0.343 44.746 45.100 -0.018 0.000 0.748 110 G HN 0.526 nan 8.290 nan 0.000 0.503 111 L N 2.106 123.323 121.223 -0.011 0.000 2.747 111 L HA 0.224 4.564 4.340 -0.001 0.000 0.286 111 L C 0.557 177.421 176.870 -0.011 0.000 1.216 111 L CA 1.474 56.310 54.840 -0.006 0.000 0.930 111 L CB -0.056 42.003 42.059 0.000 0.000 1.216 111 L HN 0.657 nan 8.230 nan 0.000 0.486 112 Q N 1.543 121.336 119.800 -0.012 0.000 2.433 112 Q HA 0.505 4.845 4.340 -0.001 0.000 0.279 112 Q C -0.677 175.312 176.000 -0.018 0.000 1.105 112 Q CA -0.907 54.889 55.803 -0.013 0.000 0.815 112 Q CB 2.613 31.346 28.738 -0.009 0.000 1.403 112 Q HN 0.502 nan 8.270 nan 0.000 0.435 113 V N 0.457 120.360 119.914 -0.017 0.000 2.843 113 V HA 0.239 4.359 4.120 -0.001 0.000 0.305 113 V C 1.189 177.269 176.094 -0.023 0.000 1.120 113 V CA 1.065 63.350 62.300 -0.024 0.000 1.254 113 V CB -0.549 31.265 31.823 -0.014 0.000 0.901 113 V HN 1.097 nan 8.190 nan 0.000 0.503 114 G N 2.233 111.015 108.800 -0.031 0.000 2.579 114 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.222 114 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.222 114 G C 0.288 175.172 174.900 -0.026 0.000 1.201 114 G CA 0.296 45.382 45.100 -0.022 0.000 0.710 114 G HN 1.002 nan 8.290 nan 0.000 0.516 115 Q N 1.353 121.138 119.800 -0.026 0.000 2.342 115 Q HA 0.234 4.574 4.340 -0.001 0.000 0.330 115 Q C 0.413 176.390 176.000 -0.038 0.000 1.117 115 Q CA 0.806 56.594 55.803 -0.025 0.000 1.010 115 Q CB 0.361 29.087 28.738 -0.021 0.000 1.204 115 Q HN 0.666 nan 8.270 nan 0.000 0.400 116 Q N 1.590 121.370 119.800 -0.033 0.000 2.245 116 Q HA 0.591 4.930 4.340 -0.001 0.000 0.256 116 Q C -1.319 174.653 176.000 -0.045 0.000 0.942 116 Q CA -0.469 55.306 55.803 -0.047 0.000 0.896 116 Q CB 1.634 30.352 28.738 -0.033 0.000 1.272 116 Q HN 0.513 nan 8.270 nan 0.000 0.442 117 V N 3.254 123.125 119.914 -0.071 0.000 3.087 117 V HA 0.806 4.926 4.120 -0.001 0.000 0.311 117 V C -1.200 174.856 176.094 -0.063 0.000 1.333 117 V CA -0.419 61.850 62.300 -0.052 0.000 1.054 117 V CB 2.354 34.147 31.823 -0.049 0.000 1.123 117 V HN 0.700 nan 8.190 nan 0.000 0.473 118 V N -0.678 119.222 119.914 -0.025 0.000 3.256 118 V HA 0.891 5.010 4.120 -0.001 0.000 0.292 118 V C -1.786 174.352 176.094 0.074 0.000 1.736 118 V CA 0.128 62.435 62.300 0.011 0.000 1.009 118 V CB 1.875 33.716 31.823 0.030 0.000 1.130 118 V HN 2.053 nan 8.190 nan 0.000 0.484 119 A N 0.076 122.969 122.820 0.121 0.000 2.540 119 A HA 1.000 5.320 4.320 -0.001 0.000 0.297 119 A C -0.317 177.394 177.584 0.213 0.000 1.056 119 A CA 0.275 52.422 52.037 0.184 0.000 0.700 119 A CB 1.496 20.605 19.000 0.182 0.000 1.280 119 A HN 2.638 nan 8.150 nan 0.000 0.398 120 G N 1.294 110.264 108.800 0.284 0.000 2.352 120 G HA2 0.433 4.393 3.960 -0.001 0.000 0.305 120 G HA3 0.433 4.393 3.960 -0.001 0.000 0.305 120 G C -2.711 172.205 174.900 0.027 0.000 1.537 120 G CA -0.026 45.209 45.100 0.225 0.000 0.959 120 G HN 0.372 nan 8.290 nan 0.000 0.668 121 P HA -0.130 nan 4.420 nan 0.000 0.218 121 P C 1.226 178.255 177.300 -0.452 0.000 1.150 121 P CA 2.130 64.895 63.100 -0.558 0.000 0.841 121 P CB 0.163 31.446 31.700 -0.696 0.000 0.784 122 D N -1.989 118.280 120.400 -0.218 0.000 2.349 122 D HA 0.146 4.786 4.640 -0.001 0.000 0.214 122 D C 0.397 176.674 176.300 -0.039 0.000 1.063 122 D CA -0.269 53.658 54.000 -0.122 0.000 0.847 122 D CB -0.489 40.261 40.800 -0.083 0.000 0.933 122 D HN -0.004 nan 8.370 nan 0.000 0.513 123 A N 1.883 124.696 122.820 -0.011 0.000 2.598 123 A HA 0.160 4.479 4.320 -0.001 0.000 0.239 123 A C -1.872 175.730 177.584 0.030 0.000 1.032 123 A CA -0.592 51.463 52.037 0.029 0.000 0.760 123 A CB -0.260 18.780 19.000 0.067 0.000 0.946 123 A HN 0.327 nan 8.150 nan 0.000 0.512 124 P HA 0.124 nan 4.420 nan 0.000 0.276 124 P C -0.335 176.989 177.300 0.040 0.000 1.230 124 P CA -0.300 62.818 63.100 0.030 0.000 0.776 124 P CB 0.550 32.264 31.700 0.023 0.000 0.888 125 I N 4.257 124.853 120.570 0.043 0.000 2.705 125 I HA -0.009 4.160 4.170 -0.001 0.000 0.291 125 I C 1.152 177.296 176.117 0.045 0.000 1.146 125 I CA 0.958 62.288 61.300 0.049 0.000 1.383 125 I CB -1.752 36.277 38.000 0.048 0.000 1.454 125 I HN 0.525 nan 8.210 nan 0.000 0.581 126 Q N 3.952 123.783 119.800 0.051 0.000 2.527 126 Q HA 0.395 4.735 4.340 -0.001 0.000 0.280 126 Q C -0.976 175.059 176.000 0.059 0.000 0.977 126 Q CA -1.047 54.783 55.803 0.046 0.000 0.837 126 Q CB 1.632 30.390 28.738 0.032 0.000 1.454 126 Q HN 0.052 nan 8.270 nan 0.000 0.387 127 V N 1.297 121.244 119.914 0.055 0.000 2.886 127 V HA 0.083 4.203 4.120 -0.001 0.000 0.294 127 V C 1.512 177.653 176.094 0.079 0.000 1.219 127 V CA 1.849 64.190 62.300 0.068 0.000 1.334 127 V CB -1.018 30.826 31.823 0.035 0.000 0.828 127 V HN 1.244 nan 8.190 nan 0.000 0.480 128 G N 3.222 112.103 108.800 0.135 0.000 2.175 128 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 128 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 128 G C 0.060 175.009 174.900 0.081 0.000 0.982 128 G CA 0.080 45.249 45.100 0.115 0.000 0.641 128 G HN 0.708 nan 8.290 nan 0.000 0.527 129 N N 1.160 119.912 118.700 0.086 0.000 2.438 129 N HA 0.630 5.370 4.740 -0.001 0.000 0.282 129 N C 0.307 175.887 175.510 0.117 0.000 1.037 129 N CA 0.547 53.650 53.050 0.087 0.000 0.942 129 N CB 1.709 40.242 38.487 0.077 0.000 1.136 129 N HN 0.638 nan 8.380 nan 0.000 0.481 130 A N 2.039 124.956 122.820 0.161 0.000 2.316 130 A HA 0.757 5.077 4.320 -0.001 0.000 0.284 130 A C -0.706 177.106 177.584 0.380 0.000 1.115 130 A CA -0.186 52.015 52.037 0.273 0.000 0.812 130 A CB 0.141 19.320 19.000 0.298 0.000 1.064 130 A HN 0.537 nan 8.150 nan 0.000 0.489 131 L N -0.026 121.391 121.223 0.322 0.000 2.672 131 L HA 0.440 4.779 4.340 -0.001 0.000 0.256 131 L C -2.994 173.616 176.870 -0.434 0.000 0.946 131 L CA -1.581 53.216 54.840 -0.073 0.000 0.889 131 L CB 0.893 42.969 42.059 0.029 0.000 1.441 131 L HN 0.273 nan 8.230 nan 0.000 0.418 132 P HA 0.195 nan 4.420 nan 0.000 0.264 132 P C 1.200 178.465 177.300 -0.057 0.000 1.193 132 P CA 0.028 62.887 63.100 -0.401 0.000 0.763 132 P CB 0.609 32.229 31.700 -0.133 0.000 0.810 133 L N 3.314 124.497 121.223 -0.066 0.000 2.103 133 L HA -0.296 4.044 4.340 -0.001 0.000 0.215 133 L C 2.606 179.410 176.870 -0.110 0.000 1.080 133 L CA 1.818 56.630 54.840 -0.048 0.000 0.764 133 L CB -0.471 41.565 42.059 -0.038 0.000 0.890 133 L HN 0.517 nan 8.230 nan 0.000 0.435 134 R N 0.169 120.523 120.500 -0.243 0.000 2.127 134 R HA -0.205 4.135 4.340 -0.001 0.000 0.238 134 R C 1.416 177.422 176.300 -0.490 0.000 1.134 134 R CA 1.682 57.523 56.100 -0.432 0.000 0.975 134 R CB -0.685 29.210 30.300 -0.674 0.000 0.865 134 R HN 0.269 nan 8.270 nan 0.000 0.447 135 F N 1.621 121.521 119.950 -0.083 0.000 2.696 135 F HA 0.369 4.896 4.527 -0.001 0.000 0.296 135 F C 0.209 175.984 175.800 -0.041 0.000 1.181 135 F CA -0.117 57.846 58.000 -0.062 0.000 1.411 135 F CB 0.250 39.204 39.000 -0.076 0.000 1.014 135 F HN -0.090 nan 8.300 nan 0.000 0.512 136 I N 1.346 121.941 120.570 0.042 0.000 2.410 136 I HA 0.290 4.459 4.170 -0.001 0.000 0.286 136 I C -2.375 173.752 176.117 0.018 0.000 1.009 136 I CA -2.349 58.978 61.300 0.045 0.000 1.111 136 I CB 1.553 39.578 38.000 0.041 0.000 1.262 136 I HN -0.221 nan 8.210 nan 0.000 0.443 137 P HA -0.079 nan 4.420 nan 0.000 0.258 137 P C 0.096 177.402 177.300 0.011 0.000 1.172 137 P CA 0.192 63.302 63.100 0.017 0.000 0.762 137 P CB 0.371 32.086 31.700 0.024 0.000 0.764 138 V N 4.154 124.067 119.914 -0.000 0.000 3.178 138 V HA 0.214 4.334 4.120 -0.001 0.000 0.306 138 V C 1.527 177.627 176.094 0.009 0.000 1.107 138 V CA 1.741 64.041 62.300 0.001 0.000 1.195 138 V CB -0.083 31.736 31.823 -0.006 0.000 0.993 138 V HN 0.979 nan 8.190 nan 0.000 0.493 139 G N 3.019 111.826 108.800 0.013 0.000 2.176 139 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 139 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 139 G C 0.358 175.271 174.900 0.021 0.000 0.979 139 G CA 0.789 45.899 45.100 0.015 0.000 0.641 139 G HN 1.871 nan 8.290 nan 0.000 0.530 140 T N -1.197 113.373 114.554 0.027 0.000 2.867 140 T HA 0.742 5.091 4.350 -0.001 0.000 0.282 140 T C 0.616 175.342 174.700 0.044 0.000 1.000 140 T CA -0.024 62.097 62.100 0.035 0.000 1.042 140 T CB 2.143 71.036 68.868 0.042 0.000 0.973 140 T HN 1.654 nan 8.240 nan 0.000 0.465 141 V N 1.833 121.775 119.914 0.046 0.000 2.881 141 V HA 0.847 4.967 4.120 -0.001 0.000 0.303 141 V C 0.348 176.496 176.094 0.091 0.000 1.070 141 V CA -0.426 61.907 62.300 0.055 0.000 1.074 141 V CB 0.684 32.529 31.823 0.037 0.000 1.012 141 V HN 1.198 nan 8.190 nan 0.000 0.482 142 V N 3.705 123.695 119.914 0.125 0.000 3.264 142 V HA 0.717 4.837 4.120 -0.001 0.000 0.294 142 V C -1.287 174.979 176.094 0.287 0.000 1.429 142 V CA -0.217 62.217 62.300 0.223 0.000 1.053 142 V CB 2.256 34.170 31.823 0.152 0.000 1.128 142 V HN 1.562 nan 8.190 nan 0.000 0.452 143 H N 2.341 121.453 119.070 0.070 0.000 2.927 143 H HA 0.827 5.383 4.556 -0.001 0.000 0.316 143 H C 0.506 175.896 175.328 0.103 0.000 1.403 143 H CA -0.615 55.479 56.048 0.077 0.000 1.288 143 H CB 1.081 30.885 29.762 0.071 0.000 1.944 143 H HN 2.283 nan 8.280 nan 0.000 0.629 144 A N 0.031 122.904 122.820 0.088 0.000 2.665 144 A HA -0.146 4.174 4.320 -0.001 0.000 0.301 144 A C 0.185 177.809 177.584 0.066 0.000 1.509 144 A CA 0.762 52.830 52.037 0.053 0.000 0.789 144 A CB -2.745 16.252 19.000 -0.005 0.000 1.024 144 A HN 0.545 nan 8.150 nan 0.000 0.460 145 V N 0.801 120.762 119.914 0.079 0.000 2.540 145 V HA 0.048 4.168 4.120 -0.001 0.000 0.297 145 V C 1.125 177.284 176.094 0.109 0.000 1.024 145 V CA 0.323 62.679 62.300 0.093 0.000 1.105 145 V CB 0.603 32.474 31.823 0.080 0.000 0.938 145 V HN 0.600 nan 8.190 nan 0.000 0.482 146 E N 2.426 122.721 120.200 0.158 0.000 2.344 146 E HA 0.080 4.429 4.350 -0.001 0.000 0.270 146 E C 0.330 176.997 176.600 0.112 0.000 1.021 146 E CA -0.491 56.019 56.400 0.183 0.000 0.887 146 E CB 1.407 31.284 29.700 0.295 0.000 0.997 146 E HN 0.521 nan 8.360 nan 0.000 0.429 147 L N 4.096 125.370 121.223 0.084 0.000 1.995 147 L HA 0.018 4.357 4.340 -0.001 0.000 0.206 147 L C 0.543 177.437 176.870 0.039 0.000 1.098 147 L CA 1.703 56.576 54.840 0.055 0.000 0.762 147 L CB -0.290 41.794 42.059 0.043 0.000 0.900 147 L HN 0.531 nan 8.230 nan 0.000 0.441 148 E N 0.886 121.103 120.200 0.029 0.000 2.283 148 E HA 0.251 4.601 4.350 -0.001 0.000 0.267 148 E C -2.316 174.267 176.600 -0.029 0.000 1.045 148 E CA -2.210 54.182 56.400 -0.012 0.000 0.884 148 E CB 0.763 30.455 29.700 -0.012 0.000 1.106 148 E HN 0.197 nan 8.360 nan 0.000 0.408 149 P HA 0.039 nan 4.420 nan 0.000 0.276 149 P C -0.753 176.420 177.300 -0.212 0.000 1.243 149 P CA -0.079 62.914 63.100 -0.180 0.000 0.768 149 P CB 0.717 32.237 31.700 -0.300 0.000 0.856 150 K N 1.665 121.885 120.400 -0.300 0.000 3.424 150 K HA -0.115 4.204 4.320 -0.001 0.000 0.297 150 K C 0.313 177.033 176.600 0.201 0.000 1.365 150 K CA 0.901 57.034 56.287 -0.256 0.000 0.889 150 K CB -2.291 30.038 32.500 -0.285 0.000 1.455 150 K HN 0.608 nan 8.250 nan 0.000 0.483 151 K N 0.291 120.831 120.400 0.233 0.000 2.413 151 K HA 0.331 4.651 4.320 -0.001 0.000 0.204 151 K C 0.674 177.405 176.600 0.218 0.000 1.041 151 K CA 0.363 56.768 56.287 0.196 0.000 1.082 151 K CB 1.311 33.867 32.500 0.093 0.000 0.871 151 K HN 0.417 nan 8.250 nan 0.000 0.535 152 G N 1.164 110.187 108.800 0.372 0.000 2.525 152 G HA2 0.010 3.970 3.960 -0.001 0.000 0.685 152 G HA3 0.010 3.970 3.960 -0.001 0.000 0.685 152 G C -1.225 173.775 174.900 0.167 0.000 1.290 152 G CA -0.670 44.563 45.100 0.222 0.000 0.915 152 G HN 0.187 nan 8.290 nan 0.000 0.548 153 A N -0.316 122.553 122.820 0.083 0.000 2.328 153 A HA 0.786 5.106 4.320 -0.001 0.000 0.284 153 A C 0.853 178.356 177.584 -0.136 0.000 1.160 153 A CA 0.497 52.564 52.037 0.051 0.000 0.818 153 A CB 0.687 19.796 19.000 0.182 0.000 1.087 153 A HN 0.864 nan 8.150 nan 0.000 0.504 154 K N 1.240 121.603 120.400 -0.063 0.000 2.558 154 K HA 0.233 4.552 4.320 -0.001 0.000 0.215 154 K C -1.095 175.479 176.600 -0.045 0.000 1.298 154 K CA -0.103 56.124 56.287 -0.101 0.000 1.008 154 K CB 0.467 32.934 32.500 -0.055 0.000 1.073 154 K HN 0.484 nan 8.250 nan 0.000 0.606 155 L N 0.483 121.709 121.223 0.005 0.000 2.370 155 L HA 0.562 4.901 4.340 -0.001 0.000 0.266 155 L C -0.212 176.699 176.870 0.068 0.000 1.002 155 L CA -0.747 54.113 54.840 0.034 0.000 0.818 155 L CB 1.482 43.568 42.059 0.046 0.000 1.325 155 L HN 0.197 nan 8.230 nan 0.000 0.418 156 A N 2.383 125.246 122.820 0.071 0.000 2.360 156 A HA -0.189 4.131 4.320 -0.001 0.000 0.289 156 A C 0.640 178.305 177.584 0.135 0.000 1.437 156 A CA 0.994 53.091 52.037 0.100 0.000 0.734 156 A CB -1.441 17.636 19.000 0.129 0.000 1.145 156 A HN 0.785 nan 8.150 nan 0.000 0.374 157 R N -0.661 119.904 120.500 0.108 0.000 2.616 157 R HA 0.503 4.843 4.340 -0.001 0.000 0.427 157 R C 0.385 176.752 176.300 0.112 0.000 1.030 157 R CA 0.445 56.629 56.100 0.141 0.000 1.133 157 R CB 0.796 31.178 30.300 0.137 0.000 1.444 157 R HN 1.165 nan 8.270 nan 0.000 0.578 158 A N 1.109 123.981 122.820 0.088 0.000 2.320 158 A HA 0.784 5.104 4.320 -0.001 0.000 0.334 158 A C 0.032 177.660 177.584 0.073 0.000 1.147 158 A CA -0.655 51.430 52.037 0.080 0.000 0.820 158 A CB 0.888 19.924 19.000 0.060 0.000 1.218 158 A HN 0.295 nan 8.150 nan 0.000 0.482 159 A N 0.312 123.193 122.820 0.103 0.000 2.561 159 A HA 0.449 4.768 4.320 -0.001 0.000 0.251 159 A C 1.565 179.178 177.584 0.048 0.000 1.062 159 A CA 0.942 53.035 52.037 0.092 0.000 0.761 159 A CB -1.109 18.015 19.000 0.206 0.000 0.986 159 A HN 2.753 nan 8.150 nan 0.000 0.510 160 G N 2.387 111.196 108.800 0.015 0.000 2.168 160 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.263 160 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.263 160 G C 0.516 175.414 174.900 -0.003 0.000 0.977 160 G CA 1.167 46.265 45.100 -0.004 0.000 0.659 160 G HN 2.010 nan 8.290 nan 0.000 0.533 161 T N -1.116 113.445 114.554 0.011 0.000 2.899 161 T HA 0.748 5.097 4.350 -0.001 0.000 0.284 161 T C 0.111 174.828 174.700 0.029 0.000 1.004 161 T CA 0.506 62.620 62.100 0.024 0.000 1.043 161 T CB 2.073 70.967 68.868 0.044 0.000 1.013 161 T HN 1.869 nan 8.240 nan 0.000 0.518 162 S N -0.568 115.156 115.700 0.041 0.000 2.578 162 S HA 0.648 5.117 4.470 -0.001 0.000 0.285 162 S C -1.044 173.592 174.600 0.060 0.000 1.126 162 S CA -1.001 57.235 58.200 0.059 0.000 0.878 162 S CB 0.794 64.012 63.200 0.030 0.000 1.091 162 S HN 1.435 nan 8.310 nan 0.000 0.450 163 A N 1.942 124.810 122.820 0.079 0.000 2.330 163 A HA 0.793 5.113 4.320 -0.001 0.000 0.327 163 A C -0.272 177.349 177.584 0.061 0.000 1.155 163 A CA -0.677 51.398 52.037 0.064 0.000 0.803 163 A CB 1.440 20.481 19.000 0.068 0.000 1.208 163 A HN 0.864 nan 8.150 nan 0.000 0.477 164 Q N 2.613 122.440 119.800 0.046 0.000 2.266 164 Q HA 0.476 4.815 4.340 -0.001 0.000 0.261 164 Q C -0.760 175.261 176.000 0.035 0.000 0.985 164 Q CA -0.683 55.144 55.803 0.040 0.000 0.873 164 Q CB 0.905 29.661 28.738 0.030 0.000 1.306 164 Q HN 0.659 nan 8.270 nan 0.000 0.447 165 I N 2.545 123.135 120.570 0.032 0.000 2.823 165 I HA -0.008 4.161 4.170 -0.001 0.000 0.290 165 I C 0.540 176.667 176.117 0.018 0.000 1.091 165 I CA 0.378 61.692 61.300 0.024 0.000 1.365 165 I CB 1.213 39.224 38.000 0.018 0.000 1.427 165 I HN 0.845 nan 8.210 nan 0.000 0.583 166 Q N 1.542 121.350 119.800 0.013 0.000 2.445 166 Q HA 0.360 4.700 4.340 -0.001 0.000 0.257 166 Q C 0.052 176.054 176.000 0.004 0.000 0.806 166 Q CA 0.419 56.228 55.803 0.010 0.000 0.987 166 Q CB 1.511 30.257 28.738 0.014 0.000 1.248 166 Q HN 0.957 nan 8.270 nan 0.000 0.542 167 G N -0.797 108.003 108.800 0.001 0.000 2.451 167 G HA2 0.504 4.463 3.960 -0.001 0.000 0.292 167 G HA3 0.504 4.463 3.960 -0.001 0.000 0.292 167 G C -1.431 173.461 174.900 -0.012 0.000 1.427 167 G CA -0.876 44.221 45.100 -0.006 0.000 0.792 167 G HN -0.114 nan 8.290 nan 0.000 0.498 168 R N -0.183 120.305 120.500 -0.020 0.000 2.843 168 R HA 0.858 5.197 4.340 -0.001 0.000 0.232 168 R C -0.537 175.755 176.300 -0.014 0.000 1.305 168 R CA -0.824 55.258 56.100 -0.030 0.000 1.096 168 R CB 1.153 31.422 30.300 -0.052 0.000 1.455 168 R HN 0.744 nan 8.270 nan 0.000 0.520 169 E N -0.422 119.769 120.200 -0.014 0.000 3.329 169 E HA 0.153 4.503 4.350 -0.001 0.000 0.337 169 E C -0.283 176.334 176.600 0.028 0.000 1.105 169 E CA 0.489 56.892 56.400 0.006 0.000 0.644 169 E CB -0.223 29.488 29.700 0.017 0.000 1.235 169 E HN 0.829 nan 8.360 nan 0.000 0.483 170 G N 4.257 113.062 108.800 0.007 0.000 2.564 170 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.273 170 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.273 170 G C 0.329 175.204 174.900 -0.043 0.000 1.242 170 G CA 0.417 45.528 45.100 0.019 0.000 0.951 170 G HN 0.609 nan 8.290 nan 0.000 0.564 171 D N 0.168 120.542 120.400 -0.044 0.000 2.371 171 D HA 0.313 4.952 4.640 -0.001 0.000 0.234 171 D C 0.504 176.349 176.300 -0.758 0.000 1.049 171 D CA 0.922 54.704 54.000 -0.364 0.000 0.907 171 D CB -0.039 40.588 40.800 -0.287 0.000 0.891 171 D HN 0.365 nan 8.370 nan 0.000 0.531 172 Y N -1.034 119.071 120.300 -0.325 0.000 2.598 172 Y HA 0.532 5.081 4.550 -0.001 0.000 0.340 172 Y C -0.051 175.736 175.900 -0.188 0.000 1.038 172 Y CA -1.275 56.656 58.100 -0.281 0.000 1.100 172 Y CB 1.546 39.901 38.460 -0.175 0.000 1.281 172 Y HN -0.348 nan 8.280 nan 0.000 0.488 173 V N 2.873 122.797 119.914 0.017 0.000 2.960 173 V HA 0.552 4.671 4.120 -0.001 0.000 0.315 173 V C -1.071 175.043 176.094 0.034 0.000 1.087 173 V CA -0.972 61.323 62.300 -0.009 0.000 0.982 173 V CB 1.993 33.784 31.823 -0.054 0.000 1.039 173 V HN 0.645 nan 8.190 nan 0.000 0.437 174 I N 5.954 126.536 120.570 0.020 0.000 2.330 174 I HA 0.395 4.565 4.170 -0.001 0.000 0.286 174 I C -0.666 175.466 176.117 0.026 0.000 1.025 174 I CA -0.209 61.108 61.300 0.028 0.000 1.197 174 I CB 1.127 39.141 38.000 0.022 0.000 1.358 174 I HN 0.372 nan 8.210 nan 0.000 0.467 175 L N 6.539 127.783 121.223 0.035 0.000 2.334 175 L HA 0.537 4.876 4.340 -0.001 0.000 0.276 175 L C 0.189 177.081 176.870 0.036 0.000 1.014 175 L CA -0.754 54.107 54.840 0.036 0.000 0.815 175 L CB 1.910 43.995 42.059 0.042 0.000 1.268 175 L HN 0.516 nan 8.230 nan 0.000 0.428 176 R N 4.113 124.632 120.500 0.033 0.000 2.204 176 R HA 0.454 4.793 4.340 -0.001 0.000 0.341 176 R C -0.612 175.708 176.300 0.034 0.000 1.035 176 R CA -0.538 55.580 56.100 0.030 0.000 0.887 176 R CB 0.490 30.805 30.300 0.024 0.000 1.114 176 R HN 0.603 nan 8.270 nan 0.000 0.473 177 L N 5.871 127.116 121.223 0.036 0.000 2.456 177 L HA 0.177 4.516 4.340 -0.001 0.000 0.246 177 L C -1.269 175.621 176.870 0.034 0.000 1.238 177 L CA -1.746 53.117 54.840 0.038 0.000 0.826 177 L CB 0.015 42.096 42.059 0.038 0.000 1.150 177 L HN 0.437 nan 8.230 nan 0.000 0.514 178 P HA -0.151 nan 4.420 nan 0.000 0.215 178 P C 1.281 178.594 177.300 0.022 0.000 1.153 178 P CA 1.383 64.501 63.100 0.029 0.000 0.853 178 P CB 0.102 31.821 31.700 0.031 0.000 0.788 179 S N -2.409 113.304 115.700 0.022 0.000 2.631 179 S HA 0.319 4.788 4.470 -0.001 0.000 0.217 179 S C 1.581 176.191 174.600 0.017 0.000 0.958 179 S CA 0.507 58.718 58.200 0.018 0.000 0.920 179 S CB -0.943 62.269 63.200 0.019 0.000 0.776 179 S HN 0.310 nan 8.310 nan 0.000 0.517 180 G N 1.245 110.056 108.800 0.019 0.000 2.254 180 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.225 180 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.225 180 G C -0.104 174.807 174.900 0.019 0.000 1.003 180 G CA 0.012 45.123 45.100 0.017 0.000 0.622 180 G HN 0.732 nan 8.290 nan 0.000 0.507 181 E N 1.282 121.495 120.200 0.022 0.000 2.606 181 E HA 0.256 4.606 4.350 -0.001 0.000 0.248 181 E C 0.364 176.981 176.600 0.029 0.000 1.005 181 E CA -0.297 56.118 56.400 0.024 0.000 0.946 181 E CB -0.077 29.640 29.700 0.028 0.000 0.928 181 E HN 0.372 nan 8.360 nan 0.000 0.494 182 L N 6.431 127.670 121.223 0.026 0.000 2.334 182 L HA 0.237 4.576 4.340 -0.001 0.000 0.286 182 L C 0.663 177.557 176.870 0.039 0.000 1.108 182 L CA 0.003 54.860 54.840 0.029 0.000 0.875 182 L CB 0.163 42.235 42.059 0.021 0.000 1.246 182 L HN 0.551 nan 8.230 nan 0.000 0.439 183 R N 3.138 123.668 120.500 0.050 0.000 2.782 183 R HA 0.543 4.882 4.340 -0.001 0.000 0.258 183 R C -0.698 175.646 176.300 0.074 0.000 1.055 183 R CA -0.806 55.337 56.100 0.071 0.000 1.065 183 R CB 1.680 32.026 30.300 0.076 0.000 1.172 183 R HN 0.391 nan 8.270 nan 0.000 0.510 184 K N 0.892 121.352 120.400 0.099 0.000 2.221 184 K HA 0.560 4.880 4.320 -0.001 0.000 0.243 184 K C -1.121 175.548 176.600 0.114 0.000 0.968 184 K CA -0.870 55.477 56.287 0.101 0.000 0.846 184 K CB 2.286 34.831 32.500 0.075 0.000 1.141 184 K HN 0.191 nan 8.250 nan 0.000 0.434 185 V N 0.560 120.566 119.914 0.154 0.000 3.147 185 V HA 0.128 4.247 4.120 -0.001 0.000 0.306 185 V C -0.836 175.266 176.094 0.013 0.000 1.209 185 V CA -1.001 61.358 62.300 0.099 0.000 1.023 185 V CB 2.016 33.869 31.823 0.050 0.000 1.059 185 V HN 0.832 nan 8.190 nan 0.000 0.435 186 H N 1.076 120.003 119.070 -0.239 0.000 2.790 186 H HA 0.346 4.901 4.556 -0.001 0.000 0.358 186 H C 1.296 176.444 175.328 -0.299 0.000 1.103 186 H CA 1.119 56.858 56.048 -0.515 0.000 1.426 186 H CB 1.704 31.151 29.762 -0.524 0.000 1.424 186 H HN 0.780 nan 8.280 nan 0.000 0.599 187 G N 2.875 111.285 108.800 -0.650 0.000 2.448 187 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 187 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 187 G C 1.106 175.980 174.900 -0.044 0.000 1.127 187 G CA 0.308 45.223 45.100 -0.307 0.000 0.766 187 G HN 0.674 nan 8.290 nan 0.000 0.552 188 E N -0.244 120.158 120.200 0.337 0.000 2.347 188 E HA -0.016 4.334 4.350 -0.001 0.000 0.196 188 E C 0.754 177.351 176.600 -0.006 0.000 1.008 188 E CA 0.009 56.472 56.400 0.105 0.000 0.852 188 E CB -0.178 29.490 29.700 -0.052 0.000 0.783 188 E HN 0.281 nan 8.360 nan 0.000 0.505 189 C N 2.059 121.377 119.300 0.030 0.000 2.632 189 C HA 0.156 4.616 4.460 -0.001 0.000 0.415 189 C C 0.794 175.855 174.990 0.119 0.000 1.332 189 C CA -0.764 58.304 59.018 0.083 0.000 1.874 189 C CB -1.237 26.554 27.740 0.084 0.000 2.596 189 C HN 0.174 nan 8.230 nan 0.000 0.590 190 Y N 0.984 121.375 120.300 0.153 0.000 2.281 190 Y HA 0.429 4.978 4.550 -0.001 0.000 0.337 190 Y C 0.733 176.720 175.900 0.145 0.000 1.304 190 Y CA 0.287 58.501 58.100 0.189 0.000 1.465 190 Y CB 0.473 39.115 38.460 0.304 0.000 1.350 190 Y HN 0.763 nan 8.280 nan 0.000 0.575 191 A N 0.810 123.791 122.820 0.268 0.000 2.599 191 A HA 0.326 4.646 4.320 -0.001 0.000 0.300 191 A C -0.360 177.258 177.584 0.057 0.000 1.151 191 A CA -0.510 51.606 52.037 0.132 0.000 0.883 191 A CB -0.574 18.484 19.000 0.097 0.000 1.480 191 A HN 0.759 nan 8.150 nan 0.000 0.401 192 T N 0.177 114.699 114.554 -0.054 0.000 2.905 192 T HA 0.288 4.638 4.350 -0.001 0.000 0.299 192 T C 0.391 175.010 174.700 -0.135 0.000 1.024 192 T CA 0.609 62.625 62.100 -0.141 0.000 1.151 192 T CB 0.438 69.144 68.868 -0.270 0.000 0.987 192 T HN 1.701 nan 8.240 nan 0.000 0.535 193 V N 4.871 124.850 119.914 0.108 0.000 2.530 193 V HA 0.682 4.802 4.120 -0.001 0.000 0.282 193 V C 0.693 176.986 176.094 0.331 0.000 1.048 193 V CA 1.232 63.660 62.300 0.214 0.000 0.997 193 V CB -0.007 31.896 31.823 0.133 0.000 0.987 193 V HN 1.722 nan 8.190 nan 0.000 0.477 194 G N 4.262 113.223 108.800 0.268 0.000 2.465 194 G HA2 0.469 4.428 3.960 -0.001 0.000 0.681 194 G HA3 0.469 4.428 3.960 -0.001 0.000 0.681 194 G C -0.398 174.402 174.900 -0.166 0.000 1.340 194 G CA -0.271 44.867 45.100 0.064 0.000 0.884 194 G HN 1.767 nan 8.290 nan 0.000 0.650 195 A N -0.031 122.685 122.820 -0.173 0.000 2.310 195 A HA 0.706 5.025 4.320 -0.001 0.000 0.260 195 A C 1.765 179.100 177.584 -0.415 0.000 1.112 195 A CA 0.582 52.490 52.037 -0.214 0.000 0.804 195 A CB 0.627 19.570 19.000 -0.095 0.000 1.081 195 A HN 1.764 nan 8.150 nan 0.000 0.499 196 V N 0.689 120.438 119.914 -0.274 0.000 2.548 196 V HA 0.180 4.299 4.120 -0.001 0.000 0.249 196 V C 1.486 177.503 176.094 -0.128 0.000 1.055 196 V CA 1.609 63.782 62.300 -0.213 0.000 1.065 196 V CB -1.776 30.017 31.823 -0.049 0.000 0.681 196 V HN 1.944 nan 8.190 nan 0.000 0.462 197 G N 0.724 109.468 108.800 -0.092 0.000 2.797 197 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.686 197 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.686 197 G C 0.146 175.023 174.900 -0.038 0.000 1.452 197 G CA 0.370 45.434 45.100 -0.061 0.000 0.986 197 G HN 1.017 nan 8.290 nan 0.000 0.595 198 N N -1.125 117.558 118.700 -0.029 0.000 3.249 198 N HA 0.002 4.741 4.740 -0.001 0.000 0.247 198 N C 1.420 176.936 175.510 0.009 0.000 1.139 198 N CA 1.131 54.167 53.050 -0.023 0.000 0.713 198 N CB -1.349 37.118 38.487 -0.034 0.000 1.119 198 N HN 2.084 nan 8.380 nan 0.000 0.561 199 A N -0.026 122.793 122.820 -0.001 0.000 2.131 199 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 199 A C 1.528 179.122 177.584 0.016 0.000 1.158 199 A CA 1.747 53.787 52.037 0.006 0.000 0.665 199 A CB -0.125 18.869 19.000 -0.009 0.000 0.795 199 A HN 0.564 nan 8.150 nan 0.000 0.460 200 D N -1.489 118.920 120.400 0.014 0.000 2.363 200 D HA -0.073 4.567 4.640 -0.001 0.000 0.220 200 D C 1.552 177.895 176.300 0.072 0.000 0.994 200 D CA 0.749 54.758 54.000 0.016 0.000 0.890 200 D CB -0.338 40.452 40.800 -0.018 0.000 0.906 200 D HN 0.622 nan 8.370 nan 0.000 0.530 201 H N 3.199 122.246 119.070 -0.038 0.000 2.265 201 H HA -0.201 4.354 4.556 -0.001 0.000 0.293 201 H C 1.687 177.008 175.328 -0.013 0.000 1.089 201 H CA 2.374 58.406 56.048 -0.027 0.000 1.244 201 H CB -0.163 29.585 29.762 -0.024 0.000 1.355 201 H HN 0.199 nan 8.280 nan 0.000 0.485 202 K N -0.335 120.020 120.400 -0.076 0.000 2.444 202 K HA -0.174 4.145 4.320 -0.001 0.000 0.200 202 K C 0.993 177.574 176.600 -0.031 0.000 1.045 202 K CA 1.890 58.081 56.287 -0.159 0.000 0.934 202 K CB -0.117 32.304 32.500 -0.130 0.000 0.756 202 K HN 0.250 nan 8.250 nan 0.000 0.477 203 N N 1.174 119.893 118.700 0.032 0.000 2.254 203 N HA 0.142 4.881 4.740 -0.001 0.000 0.190 203 N C 0.169 175.712 175.510 0.056 0.000 1.107 203 N CA -0.007 53.060 53.050 0.030 0.000 0.869 203 N CB 0.045 38.541 38.487 0.015 0.000 0.983 203 N HN 0.408 nan 8.380 nan 0.000 0.487 204 I N -0.462 120.170 120.570 0.102 0.000 2.752 204 I HA 0.017 4.186 4.170 -0.001 0.000 0.286 204 I C -0.223 175.951 176.117 0.095 0.000 1.180 204 I CA -0.164 61.201 61.300 0.108 0.000 1.404 204 I CB 0.060 38.148 38.000 0.147 0.000 1.389 204 I HN -0.325 nan 8.210 nan 0.000 0.549 205 V N 8.154 128.123 119.914 0.091 0.000 2.223 205 V HA 0.059 4.178 4.120 -0.001 0.000 0.249 205 V C 1.532 177.681 176.094 0.092 0.000 1.233 205 V CA -0.308 62.040 62.300 0.079 0.000 1.131 205 V CB 0.138 32.019 31.823 0.097 0.000 1.298 205 V HN 0.825 nan 8.190 nan 0.000 0.498 206 L N 2.955 124.219 121.223 0.068 0.000 2.143 206 L HA -0.360 3.980 4.340 -0.001 0.000 0.231 206 L C 2.201 179.082 176.870 0.019 0.000 1.106 206 L CA 2.470 57.334 54.840 0.041 0.000 0.827 206 L CB -0.856 41.203 42.059 -0.001 0.000 0.915 206 L HN 0.848 nan 8.230 nan 0.000 0.448 207 G N -0.389 108.426 108.800 0.024 0.000 2.358 207 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.224 207 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.224 207 G C 0.327 175.222 174.900 -0.008 0.000 1.073 207 G CA 0.548 45.676 45.100 0.047 0.000 0.635 207 G HN 0.567 nan 8.290 nan 0.000 0.509 208 K N -1.569 118.773 120.400 -0.096 0.000 2.428 208 K HA 0.857 5.177 4.320 -0.001 0.000 0.279 208 K C 1.169 177.668 176.600 -0.168 0.000 1.041 208 K CA -0.142 56.072 56.287 -0.122 0.000 0.887 208 K CB 0.735 33.148 32.500 -0.144 0.000 1.535 208 K HN 0.794 nan 8.250 nan 0.000 0.417 209 A N 0.729 123.458 122.820 -0.151 0.000 1.872 209 A HA 0.148 4.468 4.320 -0.001 0.000 0.214 209 A C 1.175 178.623 177.584 -0.227 0.000 1.187 209 A CA 1.423 53.372 52.037 -0.146 0.000 0.614 209 A CB -1.159 17.784 19.000 -0.096 0.000 0.826 209 A HN 0.680 nan 8.150 nan 0.000 0.442 210 G N -2.103 106.512 108.800 -0.307 0.000 2.378 210 G HA2 0.424 4.384 3.960 -0.001 0.000 0.255 210 G HA3 0.424 4.384 3.960 -0.001 0.000 0.255 210 G C 0.429 174.677 174.900 -1.087 0.000 1.270 210 G CA 0.579 45.363 45.100 -0.527 0.000 0.876 210 G HN 0.674 nan 8.290 nan 0.000 0.521 211 R N 0.467 120.204 120.500 -1.271 0.000 1.464 211 R HA -0.200 4.140 4.340 -0.001 0.000 0.136 211 R C 2.005 178.163 176.300 -0.236 0.000 0.852 211 R CA 1.504 57.029 56.100 -0.959 0.000 1.874 211 R CB -1.404 28.411 30.300 -0.808 0.000 0.774 211 R HN 0.515 nan 8.270 nan 0.000 0.651 212 S N 0.378 115.944 115.700 -0.224 0.000 2.399 212 S HA -0.016 4.453 4.470 -0.001 0.000 0.231 212 S C 1.445 176.042 174.600 -0.005 0.000 1.022 212 S CA 1.342 59.503 58.200 -0.065 0.000 0.983 212 S CB -0.109 63.045 63.200 -0.076 0.000 0.803 212 S HN 0.329 nan 8.310 nan 0.000 0.480 213 R N 0.290 120.755 120.500 -0.058 0.000 2.056 213 R HA -0.013 4.327 4.340 -0.001 0.000 0.227 213 R C 2.027 178.460 176.300 0.222 0.000 1.149 213 R CA 1.160 57.298 56.100 0.063 0.000 0.937 213 R CB -1.237 29.089 30.300 0.044 0.000 0.835 213 R HN 0.450 nan 8.270 nan 0.000 0.430 214 W N 1.829 123.175 121.300 0.077 0.000 2.262 214 W HA -0.186 4.474 4.660 -0.000 0.000 0.331 214 W C 2.026 178.617 176.519 0.120 0.000 1.315 214 W CA 0.710 58.114 57.345 0.098 0.000 1.302 214 W CB -1.255 28.270 29.460 0.108 0.000 1.128 214 W HN 0.083 nan 8.180 nan 0.000 0.482 215 L N 0.536 121.966 121.223 0.344 0.000 2.721 215 L HA 0.049 4.389 4.340 -0.001 0.000 0.241 215 L C 1.500 178.491 176.870 0.200 0.000 1.168 215 L CA 1.049 56.037 54.840 0.246 0.000 0.866 215 L CB -1.577 40.599 42.059 0.194 0.000 0.996 215 L HN 0.302 nan 8.230 nan 0.000 0.451 216 G N 1.645 110.568 108.800 0.204 0.000 2.333 216 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.296 216 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.296 216 G C 0.156 175.149 174.900 0.155 0.000 1.059 216 G CA -0.111 45.090 45.100 0.169 0.000 1.050 216 G HN 0.518 nan 8.290 nan 0.000 0.508 217 R N 0.391 120.979 120.500 0.148 0.000 2.547 217 R HA 0.211 4.550 4.340 -0.001 0.000 0.280 217 R C 0.975 177.354 176.300 0.132 0.000 1.630 217 R CA -0.842 55.348 56.100 0.150 0.000 1.470 217 R CB 0.980 31.360 30.300 0.134 0.000 1.178 217 R HN 0.427 nan 8.270 nan 0.000 0.591 218 R N 1.245 121.840 120.500 0.158 0.000 2.893 218 R HA 0.138 4.477 4.340 -0.001 0.000 0.279 218 R C -2.088 174.266 176.300 0.089 0.000 1.076 218 R CA -1.494 54.684 56.100 0.130 0.000 1.203 218 R CB -0.366 30.033 30.300 0.164 0.000 1.137 218 R HN 0.091 nan 8.270 nan 0.000 0.541 219 P HA -0.099 nan 4.420 nan 0.000 0.266 219 P C -0.905 176.150 177.300 -0.409 0.000 1.186 219 P CA 0.807 63.842 63.100 -0.109 0.000 0.767 219 P CB 0.274 31.933 31.700 -0.068 0.000 0.820 220 H N 1.336 119.982 119.070 -0.706 0.000 2.991 220 H HA 0.472 5.028 4.556 -0.001 0.000 0.304 220 H C -1.031 173.859 175.328 -0.729 0.000 1.040 220 H CA -1.101 54.102 56.048 -1.409 0.000 1.410 220 H CB 0.732 29.958 29.762 -0.895 0.000 1.529 220 H HN 0.175 nan 8.280 nan 0.000 0.509 221 V N 5.913 125.567 119.914 -0.432 0.000 2.432 221 V HA 0.401 4.520 4.120 -0.001 0.000 0.275 221 V C 0.154 176.228 176.094 -0.033 0.000 1.043 221 V CA -0.662 61.562 62.300 -0.126 0.000 0.925 221 V CB 0.703 32.467 31.823 -0.099 0.000 0.985 221 V HN 0.840 nan 8.190 nan 0.000 0.466 222 R N 4.682 125.161 120.500 -0.035 0.000 2.566 222 R HA 0.061 4.400 4.340 -0.001 0.000 0.273 222 R C 1.538 177.727 176.300 -0.186 0.000 0.981 222 R CA 0.623 56.688 56.100 -0.059 0.000 1.091 222 R CB 0.113 30.376 30.300 -0.061 0.000 0.924 222 R HN 0.993 nan 8.270 nan 0.000 0.411 223 G N 1.974 110.550 108.800 -0.374 0.000 2.408 223 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 223 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 223 G C 1.442 176.030 174.900 -0.520 0.000 1.150 223 G CA 0.630 45.064 45.100 -1.110 0.000 0.776 223 G HN 0.700 nan 8.290 nan 0.000 0.542 224 A N 0.792 123.519 122.820 -0.155 0.000 2.042 224 A HA 0.207 4.526 4.320 -0.001 0.000 0.222 224 A C 2.372 179.914 177.584 -0.070 0.000 1.167 224 A CA 2.152 54.170 52.037 -0.033 0.000 0.649 224 A CB -0.374 18.606 19.000 -0.034 0.000 0.809 224 A HN 0.922 nan 8.150 nan 0.000 0.457 225 A N -1.617 121.142 122.820 -0.102 0.000 2.460 225 A HA 0.606 4.926 4.320 -0.001 0.000 0.258 225 A C 0.749 178.289 177.584 -0.074 0.000 1.300 225 A CA -0.270 51.721 52.037 -0.075 0.000 0.913 225 A CB -0.195 18.765 19.000 -0.067 0.000 1.031 225 A HN 0.502 nan 8.150 nan 0.000 0.512 226 M N -0.992 118.550 119.600 -0.097 0.000 2.872 226 M HA 0.331 4.811 4.480 -0.001 0.000 0.290 226 M C -0.227 176.050 176.300 -0.037 0.000 1.180 226 M CA -0.615 54.644 55.300 -0.069 0.000 0.839 226 M CB 0.867 33.414 32.600 -0.088 0.000 1.667 226 M HN 0.235 nan 8.290 nan 0.000 0.512 227 N N -0.171 118.518 118.700 -0.019 0.000 2.478 227 N HA 0.288 5.028 4.740 -0.001 0.000 0.275 227 N C -2.211 173.304 175.510 0.009 0.000 1.221 227 N CA -1.514 51.533 53.050 -0.004 0.000 0.979 227 N CB 0.786 39.271 38.487 -0.003 0.000 1.202 227 N HN 0.257 nan 8.380 nan 0.000 0.564 228 P HA -0.249 nan 4.420 nan 0.000 0.212 228 P C 1.401 178.706 177.300 0.009 0.000 1.174 228 P CA 1.495 64.605 63.100 0.017 0.000 0.934 228 P CB -0.052 31.655 31.700 0.012 0.000 0.791 229 V N -0.294 119.622 119.914 0.003 0.000 2.233 229 V HA -0.351 3.769 4.120 -0.001 0.000 0.252 229 V C 1.901 177.991 176.094 -0.008 0.000 1.063 229 V CA 2.611 64.909 62.300 -0.002 0.000 1.032 229 V CB -2.025 29.798 31.823 0.001 0.000 0.645 229 V HN 0.070 nan 8.190 nan 0.000 0.446 230 D N -0.655 119.744 120.400 -0.001 0.000 2.191 230 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 230 D C 0.965 177.283 176.300 0.030 0.000 1.003 230 D CA 2.365 56.365 54.000 0.001 0.000 0.867 230 D CB -0.192 40.605 40.800 -0.005 0.000 0.926 230 D HN 0.825 nan 8.370 nan 0.000 0.450 231 H N -3.291 115.697 119.070 -0.138 0.000 2.938 231 H HA 0.051 4.606 4.556 -0.001 0.000 0.273 231 H C -2.378 172.834 175.328 -0.193 0.000 1.380 231 H CA -0.809 55.105 56.048 -0.223 0.000 1.314 231 H CB 0.763 30.369 29.762 -0.259 0.000 1.880 231 H HN -0.347 nan 8.280 nan 0.000 0.489 232 P HA -0.143 nan 4.420 nan 0.000 0.217 232 P C 0.688 178.120 177.300 0.219 0.000 1.162 232 P CA 2.132 65.186 63.100 -0.077 0.000 0.901 232 P CB -0.138 31.361 31.700 -0.335 0.000 0.793 233 H N -1.857 117.432 119.070 0.364 0.000 2.563 233 H HA 0.153 4.708 4.556 -0.001 0.000 0.272 233 H C 1.202 176.535 175.328 0.007 0.000 1.005 233 H CA -0.521 55.586 56.048 0.099 0.000 1.171 233 H CB -0.442 29.320 29.762 0.001 0.000 1.351 233 H HN 0.124 nan 8.280 nan 0.000 0.602 234 G N 0.650 109.524 108.800 0.124 0.000 2.378 234 G HA2 0.422 4.381 3.960 -0.001 0.000 0.255 234 G HA3 0.422 4.381 3.960 -0.001 0.000 0.255 234 G C 0.365 175.286 174.900 0.034 0.000 1.270 234 G CA 0.425 45.549 45.100 0.041 0.000 0.876 234 G HN 0.535 nan 8.290 nan 0.000 0.521 235 G N 0.207 109.016 108.800 0.015 0.000 2.331 235 G HA2 0.583 4.543 3.960 -0.001 0.000 0.479 235 G HA3 0.583 4.543 3.960 -0.001 0.000 0.479 235 G C 0.179 175.081 174.900 0.004 0.000 1.262 235 G CA 0.415 45.521 45.100 0.010 0.000 1.029 235 G HN 2.720 nan 8.290 nan 0.000 0.487 236 G N -1.025 107.776 108.800 0.001 0.000 3.322 236 G HA2 0.335 4.294 3.960 -0.001 0.000 0.686 236 G HA3 0.335 4.294 3.960 -0.001 0.000 0.686 236 G C -0.339 174.556 174.900 -0.008 0.000 1.015 236 G CA 0.430 45.527 45.100 -0.004 0.000 0.826 236 G HN 1.053 nan 8.290 nan 0.000 0.538 237 E N 1.162 121.358 120.200 -0.007 0.000 1.985 237 E HA 0.439 4.788 4.350 -0.001 0.000 0.268 237 E C 1.141 177.735 176.600 -0.011 0.000 1.219 237 E CA 1.116 57.511 56.400 -0.008 0.000 0.942 237 E CB 0.334 30.030 29.700 -0.007 0.000 1.045 237 E HN 2.120 nan 8.360 nan 0.000 0.413 238 G N 4.031 112.824 108.800 -0.013 0.000 2.684 238 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.229 238 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.229 238 G C -0.036 174.852 174.900 -0.019 0.000 0.927 238 G CA 0.444 45.535 45.100 -0.015 0.000 1.147 238 G HN 0.693 nan 8.290 nan 0.000 0.402 239 R N -0.597 119.890 120.500 -0.023 0.000 1.558 239 R HA 0.271 4.611 4.340 -0.001 0.000 0.397 239 R C -0.039 176.244 176.300 -0.030 0.000 1.289 239 R CA 2.075 58.158 56.100 -0.028 0.000 1.129 239 R CB -1.053 29.231 30.300 -0.026 0.000 3.317 239 R HN 2.479 nan 8.270 nan 0.000 0.487 240 A N 5.928 128.726 122.820 -0.037 0.000 2.549 240 A HA 0.679 4.998 4.320 -0.001 0.000 0.297 240 A C -2.009 175.537 177.584 -0.064 0.000 1.061 240 A CA -1.027 50.986 52.037 -0.041 0.000 0.690 240 A CB 1.638 20.620 19.000 -0.030 0.000 1.287 240 A HN 0.595 nan 8.150 nan 0.000 0.402 241 P HA 0.042 nan 4.420 nan 0.000 0.247 241 P C 0.596 177.826 177.300 -0.118 0.000 1.215 241 P CA 0.729 63.782 63.100 -0.079 0.000 0.752 241 P CB 0.113 31.781 31.700 -0.053 0.000 0.927 242 R N -3.588 116.811 120.500 -0.167 0.000 1.181 242 R HA -0.127 4.212 4.340 -0.001 0.000 0.009 242 R C 1.472 177.705 176.300 -0.112 0.000 0.962 242 R CA 1.958 57.897 56.100 -0.268 0.000 1.987 242 R CB -2.214 27.930 30.300 -0.260 0.000 0.115 242 R HN 0.280 nan 8.270 nan 0.000 0.733 243 G N 0.090 108.850 108.800 -0.066 0.000 2.229 243 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.189 243 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.189 243 G C -0.348 174.549 174.900 -0.004 0.000 1.000 243 G CA 0.530 45.618 45.100 -0.020 0.000 0.663 243 G HN 0.566 nan 8.290 nan 0.000 0.493 244 R N -0.487 120.008 120.500 -0.009 0.000 1.101 244 R HA -0.053 4.287 4.340 -0.001 0.000 0.427 244 R C -3.143 173.177 176.300 0.033 0.000 1.296 244 R CA 0.702 56.807 56.100 0.009 0.000 0.734 244 R CB -1.316 28.989 30.300 0.009 0.000 2.661 244 R HN 0.363 nan 8.270 nan 0.000 0.514 245 P HA 0.587 nan 4.420 nan 0.000 0.310 245 P C -2.759 174.587 177.300 0.077 0.000 1.259 245 P CA -1.510 61.613 63.100 0.040 0.000 0.928 245 P CB 0.674 32.401 31.700 0.046 0.000 1.372 246 P HA 0.289 nan 4.420 nan 0.000 0.261 246 P C -1.126 176.273 177.300 0.166 0.000 1.173 246 P CA 0.580 63.776 63.100 0.160 0.000 0.760 246 P CB -0.065 31.702 31.700 0.112 0.000 0.783 247 A N 2.306 125.241 122.820 0.193 0.000 2.539 247 A HA 0.644 4.964 4.320 -0.001 0.000 0.296 247 A C -0.304 177.019 177.584 -0.436 0.000 1.073 247 A CA -0.550 51.411 52.037 -0.126 0.000 0.700 247 A CB 1.229 20.134 19.000 -0.158 0.000 1.296 247 A HN 0.494 nan 8.150 nan 0.000 0.405 248 S N 1.416 116.703 115.700 -0.687 0.000 2.565 248 S HA 0.468 4.938 4.470 -0.001 0.000 0.274 248 S C -2.000 171.920 174.600 -1.132 0.000 1.309 248 S CA -0.954 56.632 58.200 -1.023 0.000 1.043 248 S CB 0.899 62.861 63.200 -2.063 0.000 0.939 248 S HN 0.382 nan 8.310 nan 0.000 0.504 249 P HA -0.149 nan 4.420 nan 0.000 0.218 249 P C 0.713 177.404 177.300 -1.015 0.000 1.147 249 P CA 1.382 63.691 63.100 -1.319 0.000 0.827 249 P CB -0.032 30.970 31.700 -1.165 0.000 0.778 250 W N -1.650 119.329 121.300 -0.536 0.000 2.770 250 W HA 0.254 4.914 4.660 -0.001 0.000 0.256 250 W C 1.753 178.115 176.519 -0.261 0.000 1.291 250 W CA 1.402 58.560 57.345 -0.312 0.000 1.396 250 W CB -0.763 28.643 29.460 -0.089 0.000 1.114 250 W HN 0.176 nan 8.180 nan 0.000 0.637 251 G N -1.080 107.529 108.800 -0.317 0.000 3.180 251 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.197 251 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.197 251 G C 0.202 175.062 174.900 -0.067 0.000 1.149 251 G CA -0.282 44.742 45.100 -0.126 0.000 0.847 251 G HN 0.049 nan 8.290 nan 0.000 0.469 252 W N 2.369 123.698 121.300 0.047 0.000 2.124 252 W HA 0.596 5.256 4.660 -0.001 0.000 0.356 252 W C 0.384 176.923 176.519 0.033 0.000 1.302 252 W CA -0.193 57.178 57.345 0.044 0.000 1.293 252 W CB -0.400 29.098 29.460 0.064 0.000 1.199 252 W HN 0.315 nan 8.180 nan 0.000 0.606 253 Q N 0.259 120.262 119.800 0.338 0.000 2.382 253 Q HA 0.162 4.502 4.340 -0.001 0.000 0.229 253 Q C 0.495 176.686 176.000 0.319 0.000 1.006 253 Q CA 0.333 56.267 55.803 0.217 0.000 0.916 253 Q CB 0.993 29.832 28.738 0.169 0.000 1.235 253 Q HN 0.562 nan 8.270 nan 0.000 0.512 254 T N -0.226 114.455 114.554 0.212 0.000 3.541 254 T HA 0.147 4.497 4.350 -0.001 0.000 0.309 254 T C -0.840 173.960 174.700 0.168 0.000 0.973 254 T CA -0.292 61.954 62.100 0.244 0.000 0.993 254 T CB 0.193 69.172 68.868 0.184 0.000 1.206 254 T HN 0.281 nan 8.240 nan 0.000 0.489 255 K N 1.089 121.568 120.400 0.132 0.000 2.827 255 K HA 0.529 4.848 4.320 -0.001 0.000 0.186 255 K C 0.628 177.276 176.600 0.081 0.000 1.093 255 K CA 0.034 56.378 56.287 0.095 0.000 0.993 255 K CB 0.834 33.378 32.500 0.073 0.000 1.199 255 K HN 0.385 nan 8.250 nan 0.000 0.598 256 G N 0.842 109.692 108.800 0.083 0.000 3.330 256 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.197 256 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.197 256 G C 0.008 174.945 174.900 0.061 0.000 1.284 256 G CA -0.788 44.350 45.100 0.063 0.000 0.921 256 G HN 0.320 nan 8.290 nan 0.000 0.466 257 L N 1.950 123.219 121.223 0.077 0.000 2.693 257 L HA 0.059 4.399 4.340 -0.001 0.000 0.292 257 L C 0.727 177.618 176.870 0.036 0.000 1.243 257 L CA 0.744 55.622 54.840 0.062 0.000 0.903 257 L CB 0.277 42.391 42.059 0.091 0.000 1.160 257 L HN 0.276 nan 8.230 nan 0.000 0.496 258 K N 1.786 122.194 120.400 0.013 0.000 2.143 258 K HA 0.181 4.501 4.320 -0.001 0.000 0.272 258 K C 0.530 177.112 176.600 -0.030 0.000 1.001 258 K CA -0.326 55.959 56.287 -0.004 0.000 0.915 258 K CB 1.707 34.205 32.500 -0.004 0.000 1.047 258 K HN 0.510 nan 8.250 nan 0.000 0.458 259 T N 1.590 116.114 114.554 -0.049 0.000 2.959 259 T HA 0.040 4.389 4.350 -0.001 0.000 0.254 259 T C -0.110 174.537 174.700 -0.089 0.000 1.003 259 T CA -0.144 61.900 62.100 -0.094 0.000 0.950 259 T CB 0.283 69.062 68.868 -0.149 0.000 1.090 259 T HN 0.609 nan 8.240 nan 0.000 0.503 260 R N 2.166 122.630 120.500 -0.060 0.000 2.489 260 R HA 0.314 4.653 4.340 -0.001 0.000 0.287 260 R C 0.076 176.347 176.300 -0.049 0.000 1.053 260 R CA -0.382 55.687 56.100 -0.052 0.000 1.036 260 R CB 0.166 30.446 30.300 -0.033 0.000 0.966 260 R HN 0.021 nan 8.270 nan 0.000 0.432 261 K N 3.165 123.535 120.400 -0.051 0.000 2.543 261 K HA -0.176 4.143 4.320 -0.001 0.000 0.279 261 K C 0.624 177.202 176.600 -0.036 0.000 1.001 261 K CA 0.367 56.627 56.287 -0.045 0.000 1.088 261 K CB 0.445 32.919 32.500 -0.042 0.000 0.863 261 K HN 0.762 nan 8.250 nan 0.000 0.488 262 R N 3.356 123.835 120.500 -0.035 0.000 2.148 262 R HA -0.193 4.146 4.340 -0.001 0.000 0.230 262 R C 1.480 177.761 176.300 -0.033 0.000 1.120 262 R CA 2.295 58.376 56.100 -0.032 0.000 0.902 262 R CB -0.098 30.184 30.300 -0.029 0.000 0.839 262 R HN 0.623 nan 8.270 nan 0.000 0.431 263 R N 1.045 121.526 120.500 -0.032 0.000 2.395 263 R HA -0.022 4.317 4.340 -0.001 0.000 0.202 263 R C 0.186 176.466 176.300 -0.033 0.000 1.088 263 R CA 0.208 56.288 56.100 -0.034 0.000 1.090 263 R CB -0.189 30.093 30.300 -0.029 0.000 0.876 263 R HN 0.115 nan 8.270 nan 0.000 0.477 264 K N 2.264 122.647 120.400 -0.029 0.000 2.440 264 K HA -0.043 4.277 4.320 -0.001 0.000 0.275 264 K C -1.369 175.217 176.600 -0.023 0.000 1.082 264 K CA -0.887 55.389 56.287 -0.019 0.000 1.135 264 K CB 0.677 33.169 32.500 -0.013 0.000 0.864 264 K HN -0.048 nan 8.250 nan 0.000 0.479 265 P HA -0.168 nan 4.420 nan 0.000 0.223 265 P C 0.981 178.280 177.300 -0.001 0.000 1.144 265 P CA 0.933 64.021 63.100 -0.020 0.000 0.783 265 P CB 0.226 31.934 31.700 0.012 0.000 0.771 266 S N -1.100 114.625 115.700 0.041 0.000 2.528 266 S HA -0.077 4.393 4.470 -0.001 0.000 0.244 266 S C 1.415 176.056 174.600 0.068 0.000 0.982 266 S CA 0.789 59.049 58.200 0.101 0.000 0.953 266 S CB -0.696 62.545 63.200 0.069 0.000 0.754 266 S HN 0.137 nan 8.310 nan 0.000 0.529 267 S N 1.258 116.931 115.700 -0.045 0.000 2.078 267 S HA 0.230 4.699 4.470 -0.001 0.000 0.194 267 S C 0.973 175.390 174.600 -0.305 0.000 1.346 267 S CA 0.104 58.240 58.200 -0.107 0.000 1.309 267 S CB -0.259 62.873 63.200 -0.113 0.000 0.721 267 S HN 0.650 nan 8.310 nan 0.000 0.396 268 R N -0.377 119.885 120.500 -0.397 0.000 3.958 268 R HA -0.241 4.099 4.340 -0.001 0.000 0.335 268 R C -0.191 175.607 176.300 -0.837 0.000 1.270 268 R CA 1.908 57.604 56.100 -0.673 0.000 1.210 268 R CB -1.701 28.016 30.300 -0.972 0.000 1.635 268 R HN 0.419 nan 8.270 nan 0.000 0.582 269 F N -0.509 119.389 119.950 -0.087 0.000 2.815 269 F HA 0.355 4.882 4.527 -0.001 0.000 0.323 269 F C 0.614 176.383 175.800 -0.052 0.000 1.151 269 F CA -1.000 56.940 58.000 -0.100 0.000 1.191 269 F CB 0.392 39.337 39.000 -0.091 0.000 1.069 269 F HN -0.027 nan 8.300 nan 0.000 0.514 270 I N -1.758 118.846 120.570 0.057 0.000 3.522 270 I HA 0.736 4.905 4.170 -0.001 0.000 0.292 270 I C 0.047 176.171 176.117 0.013 0.000 1.147 270 I CA -1.377 59.949 61.300 0.044 0.000 1.032 270 I CB 2.065 40.082 38.000 0.029 0.000 1.337 270 I HN 0.036 nan 8.210 nan 0.000 0.496 271 I N -1.811 118.766 120.570 0.011 0.000 2.186 271 I HA 0.643 4.813 4.170 -0.001 0.000 0.308 271 I C -0.662 175.459 176.117 0.006 0.000 1.566 271 I CA 0.120 61.421 61.300 0.002 0.000 0.689 271 I CB -1.139 36.861 38.000 0.001 0.000 2.173 271 I HN 1.167 nan 8.210 nan 0.000 0.649 272 A N 0.668 123.493 122.820 0.008 0.000 2.428 272 A HA 1.028 5.347 4.320 -0.001 0.000 0.304 272 A C -0.534 177.056 177.584 0.009 0.000 1.085 272 A CA 0.109 52.151 52.037 0.009 0.000 0.605 272 A CB 1.318 20.325 19.000 0.013 0.000 1.393 272 A HN 1.678 nan 8.150 nan 0.000 0.541 273 R N 0.000 120.506 120.500 0.010 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535