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 3hjy_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRPPLXXXXX XXLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLW 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.089 176.300 -0.352 0.000 0.893 11 R CA 0.000 55.699 56.100 -0.668 0.000 0.921 11 R CB 0.000 30.001 30.300 -0.498 0.000 0.687 12 I N 3.688 124.111 120.570 -0.246 0.000 2.447 12 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 12 I C -0.484 175.672 176.117 0.065 0.000 1.023 12 I CA -0.840 60.430 61.300 -0.050 0.000 1.083 12 I CB 1.638 39.615 38.000 -0.038 0.000 1.245 12 I HN 0.208 nan 8.210 nan 0.000 0.434 13 L N 8.144 129.357 121.223 -0.018 0.000 2.440 13 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 13 L C -1.374 175.299 176.870 -0.328 0.000 1.072 13 L CA -1.131 53.553 54.840 -0.260 0.000 0.798 13 L CB 0.289 42.209 42.059 -0.230 0.000 1.307 13 L HN 0.373 nan 8.230 nan 0.000 0.475 14 P HA 0.007 nan 4.420 nan 0.000 0.242 14 P C 0.246 177.460 177.300 -0.144 0.000 1.197 14 P CA 0.674 63.611 63.100 -0.271 0.000 0.765 14 P CB 0.395 31.938 31.700 -0.262 0.000 0.936 15 A N -0.470 122.265 122.820 -0.141 0.000 2.390 15 A HA 0.139 4.459 4.320 -0.000 0.000 0.232 15 A C 1.105 178.651 177.584 -0.063 0.000 1.233 15 A CA 0.132 52.123 52.037 -0.077 0.000 0.907 15 A CB -0.091 18.873 19.000 -0.060 0.000 0.967 15 A HN -0.080 nan 8.150 nan 0.000 0.512 16 D N 0.695 121.054 120.400 -0.069 0.000 2.427 16 D HA 0.192 4.832 4.640 -0.000 0.000 0.224 16 D C 0.167 176.444 176.300 -0.038 0.000 1.157 16 D CA 0.049 54.019 54.000 -0.049 0.000 0.828 16 D CB 0.079 40.849 40.800 -0.049 0.000 0.974 16 D HN 0.665 nan 8.370 nan 0.000 0.498 17 I N -1.417 119.131 120.570 -0.038 0.000 2.315 17 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 17 I C -0.246 175.859 176.117 -0.019 0.000 1.006 17 I CA -1.090 60.196 61.300 -0.024 0.000 1.265 17 I CB 0.824 38.812 38.000 -0.020 0.000 1.387 17 I HN -0.413 nan 8.210 nan 0.000 0.475 18 K N 5.792 126.190 120.400 -0.004 0.000 2.298 18 K HA 0.446 4.766 4.320 -0.000 0.000 0.280 18 K C -0.336 176.282 176.600 0.029 0.000 1.032 18 K CA -0.396 55.899 56.287 0.013 0.000 0.958 18 K CB 0.629 33.141 32.500 0.020 0.000 0.978 18 K HN 0.527 nan 8.250 nan 0.000 0.472 19 R N 0.821 121.358 120.500 0.061 0.000 2.608 19 R HA 0.294 4.634 4.340 -0.000 0.000 0.255 19 R C -0.291 176.093 176.300 0.140 0.000 1.086 19 R CA -0.745 55.425 56.100 0.116 0.000 1.125 19 R CB 0.590 31.003 30.300 0.190 0.000 1.193 19 R HN 0.642 nan 8.270 nan 0.000 0.553 20 E N 0.406 120.684 120.200 0.130 0.000 2.214 20 E HA 0.260 4.610 4.350 -0.000 0.000 0.274 20 E C -0.894 175.734 176.600 0.047 0.000 0.977 20 E CA -0.799 55.643 56.400 0.069 0.000 0.827 20 E CB 1.363 31.083 29.700 0.033 0.000 1.130 20 E HN 0.382 nan 8.360 nan 0.000 0.394 21 V N 3.087 122.964 119.914 -0.060 0.000 2.338 21 V HA 0.238 4.358 4.120 -0.000 0.000 0.255 21 V C -0.039 175.960 176.094 -0.159 0.000 1.082 21 V CA -0.600 61.574 62.300 -0.209 0.000 0.951 21 V CB -0.442 31.181 31.823 -0.333 0.000 1.102 21 V HN 0.447 nan 8.190 nan 0.000 0.489 22 L N 6.196 127.358 121.223 -0.102 0.000 2.360 22 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 22 L C -0.022 176.803 176.870 -0.075 0.000 1.121 22 L CA 0.295 55.102 54.840 -0.056 0.000 0.845 22 L CB 0.876 42.934 42.059 -0.002 0.000 1.143 22 L HN 0.554 nan 8.230 nan 0.000 0.452 23 I N 2.887 123.416 120.570 -0.068 0.000 2.336 23 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 23 I C 0.669 176.766 176.117 -0.033 0.000 0.991 23 I CA -0.285 60.974 61.300 -0.069 0.000 1.227 23 I CB 1.243 39.197 38.000 -0.077 0.000 1.366 23 I HN 0.456 nan 8.210 nan 0.000 0.466 24 K N 2.536 122.924 120.400 -0.020 0.000 2.225 24 K HA 0.171 4.491 4.320 -0.000 0.000 0.204 24 K C 0.308 176.906 176.600 -0.003 0.000 1.047 24 K CA 0.719 57.005 56.287 -0.002 0.000 0.970 24 K CB 0.374 32.882 32.500 0.014 0.000 0.939 24 K HN 0.611 nan 8.250 nan 0.000 0.472 25 D N 1.623 122.022 120.400 -0.002 0.000 2.485 25 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 25 D C -0.080 176.212 176.300 -0.013 0.000 1.112 25 D CA 0.077 54.077 54.000 0.000 0.000 0.911 25 D CB 0.849 41.657 40.800 0.014 0.000 1.019 25 D HN 0.225 nan 8.370 nan 0.000 0.516 26 E N 1.804 121.993 120.200 -0.017 0.000 2.273 26 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 26 E C -0.145 176.439 176.600 -0.027 0.000 1.002 26 E CA 0.796 57.180 56.400 -0.027 0.000 0.828 26 E CB -0.094 29.593 29.700 -0.023 0.000 0.747 26 E HN 0.483 nan 8.360 nan 0.000 0.491 27 N N -0.183 118.508 118.700 -0.015 0.000 2.648 27 N HA 0.460 5.200 4.740 -0.000 0.000 0.261 27 N C -1.222 174.288 175.510 0.000 0.000 1.138 27 N CA -0.327 52.716 53.050 -0.012 0.000 0.804 27 N CB 1.819 40.301 38.487 -0.009 0.000 1.237 27 N HN 0.007 nan 8.380 nan 0.000 0.532 28 A N 1.237 124.058 122.820 0.001 0.000 2.430 28 A HA 0.878 5.198 4.320 -0.000 0.000 0.300 28 A C -0.926 176.672 177.584 0.023 0.000 1.124 28 A CA -0.620 51.429 52.037 0.020 0.000 0.766 28 A CB 1.552 20.570 19.000 0.030 0.000 1.328 28 A HN 0.564 nan 8.150 nan 0.000 0.424 29 E N -0.444 119.781 120.200 0.042 0.000 2.383 29 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 29 E C -1.251 175.393 176.600 0.073 0.000 0.918 29 E CA -0.767 55.657 56.400 0.040 0.000 0.764 29 E CB 2.475 32.187 29.700 0.021 0.000 1.252 29 E HN 0.742 nan 8.360 nan 0.000 0.449 30 T N -0.590 114.002 114.554 0.063 0.000 2.841 30 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 30 T C -0.398 174.288 174.700 -0.024 0.000 1.000 30 T CA -1.040 61.118 62.100 0.096 0.000 0.977 30 T CB 1.175 70.136 68.868 0.156 0.000 0.979 30 T HN 0.334 nan 8.240 nan 0.000 0.446 31 N N 3.402 122.023 118.700 -0.132 0.000 2.420 31 N HA 0.300 5.040 4.740 -0.000 0.000 0.262 31 N C -1.655 173.547 175.510 -0.513 0.000 1.144 31 N CA -2.071 50.713 53.050 -0.443 0.000 0.952 31 N CB 1.059 39.006 38.487 -0.901 0.000 1.081 31 N HN 0.278 nan 8.380 nan 0.000 0.480 32 P HA -0.108 nan 4.420 nan 0.000 0.218 32 P C 0.479 177.482 177.300 -0.495 0.000 1.148 32 P CA 0.938 63.831 63.100 -0.345 0.000 0.822 32 P CB 0.271 31.819 31.700 -0.253 0.000 0.784 33 D N -1.424 118.588 120.400 -0.647 0.000 2.172 33 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 33 D C 0.328 176.263 176.300 -0.608 0.000 0.999 33 D CA 0.970 54.580 54.000 -0.650 0.000 0.856 33 D CB -0.288 40.092 40.800 -0.701 0.000 0.934 33 D HN 0.384 nan 8.370 nan 0.000 0.453 34 W N 0.721 121.805 121.300 -0.360 0.000 2.406 34 W HA 0.642 5.302 4.660 -0.000 0.000 0.308 34 W C 0.242 176.264 176.519 -0.828 0.000 0.965 34 W CA -1.000 56.027 57.345 -0.531 0.000 1.589 34 W CB 0.216 29.418 29.460 -0.431 0.000 1.417 34 W HN -0.118 nan 8.180 nan 0.000 0.415 35 G N 1.370 109.729 108.800 -0.735 0.000 2.340 35 G HA2 0.502 4.462 3.960 -0.000 0.000 0.298 35 G HA3 0.502 4.462 3.960 -0.000 0.000 0.298 35 G C -2.377 171.900 174.900 -1.038 0.000 1.498 35 G CA -0.991 43.690 45.100 -0.697 0.000 0.847 35 G HN 0.098 nan 8.290 nan 0.000 0.594 36 F N 1.814 121.486 119.950 -0.463 0.000 2.771 36 F HA 0.439 4.966 4.527 -0.000 0.000 0.365 36 F C -1.983 173.806 175.800 -0.017 0.000 1.169 36 F CA -1.595 56.206 58.000 -0.331 0.000 1.093 36 F CB 2.652 41.294 39.000 -0.597 0.000 1.363 36 F HN 0.217 nan 8.300 nan 0.000 0.496 37 P HA 0.133 nan 4.420 nan 0.000 0.272 37 P C -2.324 175.092 177.300 0.193 0.000 1.230 37 P CA -1.266 61.932 63.100 0.164 0.000 0.788 37 P CB 0.974 32.729 31.700 0.091 0.000 0.949 38 P HA -0.178 nan 4.420 nan 0.000 0.215 38 P C 1.584 178.972 177.300 0.147 0.000 1.153 38 P CA 1.437 64.648 63.100 0.185 0.000 0.853 38 P CB -0.013 31.774 31.700 0.145 0.000 0.788 39 E N 0.393 120.652 120.200 0.099 0.000 2.012 39 E HA -0.195 4.155 4.350 -0.000 0.000 0.211 39 E C 0.429 177.052 176.600 0.037 0.000 1.029 39 E CA 1.334 57.764 56.400 0.051 0.000 0.867 39 E CB -0.197 29.527 29.700 0.039 0.000 0.790 39 E HN 0.125 nan 8.360 nan 0.000 0.482 40 K N 1.238 121.672 120.400 0.056 0.000 2.385 40 K HA 0.234 4.554 4.320 -0.000 0.000 0.229 40 K C -0.872 175.803 176.600 0.125 0.000 1.089 40 K CA -0.166 56.154 56.287 0.055 0.000 1.060 40 K CB 0.745 33.264 32.500 0.031 0.000 1.698 40 K HN 0.086 nan 8.250 nan 0.000 0.469 41 R N 1.831 122.417 120.500 0.144 0.000 2.540 41 R HA 0.320 4.660 4.340 -0.000 0.000 0.287 41 R C -2.370 174.008 176.300 0.131 0.000 0.980 41 R CA -2.064 54.156 56.100 0.199 0.000 0.966 41 R CB 0.579 31.035 30.300 0.260 0.000 1.106 41 R HN 0.219 nan 8.270 nan 0.000 0.480 42 P HA -0.041 nan 4.420 nan 0.000 0.268 42 P C 0.748 178.121 177.300 0.122 0.000 1.204 42 P CA -0.058 63.107 63.100 0.108 0.000 0.768 42 P CB 0.607 32.367 31.700 0.099 0.000 0.842 43 I N 3.669 124.307 120.570 0.112 0.000 2.143 43 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 43 I C 1.801 178.003 176.117 0.142 0.000 1.068 43 I CA 2.026 63.386 61.300 0.101 0.000 1.326 43 I CB -0.469 37.575 38.000 0.074 0.000 1.028 43 I HN 0.354 nan 8.210 nan 0.000 0.412 44 E N -0.196 120.114 120.200 0.182 0.000 2.265 44 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 44 E C 1.974 178.638 176.600 0.106 0.000 0.996 44 E CA 1.860 58.374 56.400 0.190 0.000 0.832 44 E CB -0.387 29.439 29.700 0.211 0.000 0.756 44 E HN 0.806 nan 8.360 nan 0.000 0.491 45 M N -2.243 117.415 119.600 0.097 0.000 2.491 45 M HA 0.231 4.711 4.480 -0.000 0.000 0.259 45 M C 1.832 178.204 176.300 0.120 0.000 1.163 45 M CA 0.607 55.936 55.300 0.048 0.000 1.109 45 M CB 0.057 32.694 32.600 0.061 0.000 1.353 45 M HN -0.007 nan 8.290 nan 0.000 0.500 46 H N 1.545 120.661 119.070 0.077 0.000 2.422 46 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 46 H C 1.542 176.893 175.328 0.038 0.000 1.098 46 H CA 2.583 58.684 56.048 0.088 0.000 1.315 46 H CB -0.205 29.575 29.762 0.029 0.000 1.382 46 H HN 0.535 nan 8.280 nan 0.000 0.523 47 I N 0.029 120.545 120.570 -0.089 0.000 2.193 47 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 47 I C 2.291 178.314 176.117 -0.155 0.000 1.084 47 I CA 0.940 62.156 61.300 -0.140 0.000 1.365 47 I CB -0.409 37.598 38.000 0.011 0.000 1.064 47 I HN 0.288 nan 8.210 nan 0.000 0.410 48 Q N 0.368 120.046 119.800 -0.204 0.000 2.268 48 Q HA -0.184 4.156 4.340 -0.000 0.000 0.210 48 Q C 0.885 176.562 176.000 -0.538 0.000 0.988 48 Q CA 1.681 57.223 55.803 -0.436 0.000 0.883 48 Q CB -0.173 28.152 28.738 -0.687 0.000 0.911 48 Q HN 0.475 nan 8.270 nan 0.000 0.430 49 F N -0.999 118.916 119.950 -0.058 0.000 2.805 49 F HA 0.410 4.936 4.527 -0.000 0.000 0.317 49 F C 0.884 176.602 175.800 -0.137 0.000 1.146 49 F CA -0.636 57.322 58.000 -0.071 0.000 1.265 49 F CB 0.584 39.580 39.000 -0.007 0.000 0.992 49 F HN -0.220 nan 8.300 nan 0.000 0.511 50 G N -0.026 108.732 108.800 -0.070 0.000 2.489 50 G HA2 0.577 4.537 3.960 -0.000 0.000 0.327 50 G HA3 0.577 4.537 3.960 -0.000 0.000 0.327 50 G C -1.510 173.324 174.900 -0.111 0.000 1.189 50 G CA -0.890 44.104 45.100 -0.177 0.000 0.962 50 G HN -0.020 nan 8.290 nan 0.000 0.486 51 V N 1.628 121.486 119.914 -0.094 0.000 2.638 51 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 51 V C -0.265 175.737 176.094 -0.153 0.000 1.052 51 V CA -1.087 61.146 62.300 -0.113 0.000 0.885 51 V CB 1.305 33.082 31.823 -0.077 0.000 0.999 51 V HN 0.802 nan 8.190 nan 0.000 0.424 52 I N 3.546 124.002 120.570 -0.190 0.000 2.395 52 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 52 I C 0.444 176.386 176.117 -0.292 0.000 1.023 52 I CA -0.138 61.050 61.300 -0.186 0.000 1.350 52 I CB 0.924 38.838 38.000 -0.144 0.000 1.409 52 I HN 0.608 nan 8.210 nan 0.000 0.507 53 N N 6.368 124.921 118.700 -0.245 0.000 2.421 53 N HA 0.104 4.844 4.740 -0.000 0.000 0.260 53 N C -1.024 174.385 175.510 -0.167 0.000 1.173 53 N CA -0.221 52.662 53.050 -0.280 0.000 0.960 53 N CB 0.443 38.904 38.487 -0.043 0.000 1.273 53 N HN 0.596 nan 8.380 nan 0.000 0.497 54 L N 3.026 124.137 121.223 -0.187 0.000 2.350 54 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 54 L C 0.040 176.861 176.870 -0.083 0.000 1.099 54 L CA -0.276 54.495 54.840 -0.116 0.000 0.808 54 L CB 1.044 43.036 42.059 -0.111 0.000 1.149 54 L HN 0.314 nan 8.230 nan 0.000 0.442 55 D N 4.193 124.563 120.400 -0.050 0.000 2.456 55 D HA 0.092 4.732 4.640 -0.000 0.000 0.219 55 D C -0.287 176.001 176.300 -0.019 0.000 1.126 55 D CA -0.321 53.663 54.000 -0.027 0.000 0.890 55 D CB 0.381 41.178 40.800 -0.005 0.000 1.025 55 D HN 0.471 nan 8.370 nan 0.000 0.511 56 K N 5.086 125.469 120.400 -0.028 0.000 2.447 56 K HA 0.145 4.465 4.320 -0.000 0.000 0.281 56 K C -2.202 174.400 176.600 0.003 0.000 1.031 56 K CA -0.957 55.315 56.287 -0.026 0.000 1.019 56 K CB 0.668 33.145 32.500 -0.038 0.000 0.918 56 K HN 0.206 nan 8.250 nan 0.000 0.476 57 P HA 0.169 nan 4.420 nan 0.000 0.272 57 P C -2.643 174.679 177.300 0.037 0.000 1.240 57 P CA -1.541 61.590 63.100 0.051 0.000 0.791 57 P CB 0.158 31.913 31.700 0.092 0.000 0.978 58 P HA 0.242 nan 4.420 nan 0.000 0.274 58 P C 0.897 178.225 177.300 0.046 0.000 1.246 58 P CA 0.699 63.818 63.100 0.032 0.000 0.795 58 P CB 0.174 31.894 31.700 0.032 0.000 1.006 59 G N 0.542 109.363 108.800 0.034 0.000 3.141 59 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.205 59 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.205 59 G C -2.254 172.668 174.900 0.036 0.000 1.924 59 G CA -0.392 44.740 45.100 0.052 0.000 1.573 59 G HN 0.598 nan 8.290 nan 0.000 0.591 60 P HA 0.352 nan 4.420 nan 0.000 0.267 60 P C 0.457 177.653 177.300 -0.174 0.000 1.205 60 P CA 1.036 64.080 63.100 -0.092 0.000 0.765 60 P CB 0.862 32.390 31.700 -0.288 0.000 0.828 61 T N 1.614 116.036 114.554 -0.219 0.000 2.854 61 T HA -0.060 4.290 4.350 -0.000 0.000 0.336 61 T C 1.615 176.125 174.700 -0.318 0.000 1.095 61 T CA 0.439 62.392 62.100 -0.246 0.000 1.118 61 T CB 0.012 68.682 68.868 -0.330 0.000 1.025 61 T HN 0.339 nan 8.240 nan 0.000 0.549 62 S N 1.013 116.638 115.700 -0.126 0.000 2.402 62 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 62 S C 1.746 176.293 174.600 -0.087 0.000 1.021 62 S CA 1.339 59.529 58.200 -0.017 0.000 0.974 62 S CB -0.488 62.823 63.200 0.185 0.000 0.800 62 S HN 0.923 nan 8.310 nan 0.000 0.484 63 H N 0.187 119.166 119.070 -0.151 0.000 2.403 63 H HA 0.174 4.730 4.556 -0.000 0.000 0.298 63 H C 1.890 177.007 175.328 -0.351 0.000 1.059 63 H CA 1.167 57.017 56.048 -0.331 0.000 1.363 63 H CB -0.615 28.974 29.762 -0.288 0.000 1.410 63 H HN 0.451 nan 8.280 nan 0.000 0.528 64 E N 1.421 121.052 120.200 -0.948 0.000 2.333 64 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 64 E C 1.882 177.762 176.600 -1.200 0.000 1.007 64 E CA 0.561 56.464 56.400 -0.828 0.000 0.845 64 E CB 0.308 29.567 29.700 -0.735 0.000 0.766 64 E HN 0.303 nan 8.360 nan 0.000 0.507 65 V N 0.120 119.448 119.914 -0.977 0.000 2.239 65 V HA -0.228 3.892 4.120 -0.000 0.000 0.242 65 V C 2.401 178.137 176.094 -0.596 0.000 1.038 65 V CA 1.394 63.114 62.300 -0.967 0.000 1.002 65 V CB -0.396 31.130 31.823 -0.495 0.000 0.641 65 V HN 0.183 nan 8.190 nan 0.000 0.449 66 V N 0.805 120.494 119.914 -0.375 0.000 2.317 66 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 66 V C 2.726 178.699 176.094 -0.202 0.000 1.065 66 V CA 2.108 64.268 62.300 -0.233 0.000 1.049 66 V CB -1.625 30.064 31.823 -0.224 0.000 0.651 66 V HN 0.562 nan 8.190 nan 0.000 0.450 67 A N 0.433 123.092 122.820 -0.269 0.000 1.873 67 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 67 A C 1.923 179.496 177.584 -0.018 0.000 1.269 67 A CA 2.649 54.585 52.037 -0.168 0.000 0.671 67 A CB -1.033 17.826 19.000 -0.236 0.000 0.842 67 A HN 0.686 nan 8.150 nan 0.000 0.460 68 W N -0.134 121.116 121.300 -0.083 0.000 2.402 68 W HA -0.056 4.604 4.660 -0.000 0.000 0.286 68 W C 2.018 178.472 176.519 -0.110 0.000 1.221 68 W CA 0.400 57.691 57.345 -0.091 0.000 1.257 68 W CB -1.248 28.154 29.460 -0.097 0.000 1.120 68 W HN 0.265 nan 8.180 nan 0.000 0.551 69 I N 0.996 121.607 120.570 0.069 0.000 2.208 69 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 69 I C 2.165 178.255 176.117 -0.044 0.000 1.097 69 I CA 1.337 62.630 61.300 -0.012 0.000 1.363 69 I CB -1.446 36.522 38.000 -0.054 0.000 1.051 69 I HN 0.030 nan 8.210 nan 0.000 0.413 70 K N 1.355 121.734 120.400 -0.034 0.000 1.977 70 K HA -0.229 4.091 4.320 -0.000 0.000 0.218 70 K C 2.160 178.736 176.600 -0.040 0.000 1.051 70 K CA 1.911 58.176 56.287 -0.036 0.000 0.953 70 K CB -0.207 32.278 32.500 -0.024 0.000 0.727 70 K HN 0.247 nan 8.250 nan 0.000 0.445 71 K N 0.585 120.983 120.400 -0.003 0.000 2.034 71 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 71 K C 2.190 178.752 176.600 -0.063 0.000 1.051 71 K CA 1.740 58.024 56.287 -0.005 0.000 0.931 71 K CB -0.331 32.191 32.500 0.037 0.000 0.715 71 K HN 0.153 nan 8.250 nan 0.000 0.446 72 I N 0.868 121.380 120.570 -0.097 0.000 2.614 72 I HA -0.196 3.974 4.170 -0.000 0.000 0.258 72 I C 1.249 177.058 176.117 -0.513 0.000 1.189 72 I CA 0.988 62.159 61.300 -0.215 0.000 1.462 72 I CB 0.244 38.136 38.000 -0.180 0.000 1.092 72 I HN 0.139 nan 8.210 nan 0.000 0.442 73 L N 0.539 121.485 121.223 -0.462 0.000 2.818 73 L HA 0.208 4.548 4.340 -0.000 0.000 0.243 73 L C -0.033 176.707 176.870 -0.216 0.000 1.185 73 L CA -0.232 54.200 54.840 -0.679 0.000 0.988 73 L CB -0.428 41.399 42.059 -0.387 0.000 1.292 73 L HN 0.227 nan 8.230 nan 0.000 0.519 74 N N 1.521 120.154 118.700 -0.113 0.000 2.700 74 N HA -0.194 4.546 4.740 -0.000 0.000 0.265 74 N C -0.500 175.023 175.510 0.022 0.000 0.975 74 N CA 0.744 53.794 53.050 -0.001 0.000 0.800 74 N CB -0.822 37.699 38.487 0.058 0.000 0.908 74 N HN 0.156 nan 8.380 nan 0.000 0.551 75 L N 0.715 121.934 121.223 -0.006 0.000 2.360 75 L HA 0.359 4.699 4.340 -0.000 0.000 0.271 75 L C 0.793 177.661 176.870 -0.003 0.000 1.057 75 L CA -0.584 54.258 54.840 0.003 0.000 0.803 75 L CB 1.093 43.144 42.059 -0.013 0.000 1.207 75 L HN 0.233 nan 8.230 nan 0.000 0.445 76 E N 1.842 122.040 120.200 -0.003 0.000 2.199 76 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 76 E C -1.078 175.512 176.600 -0.015 0.000 0.899 76 E CA -1.177 55.218 56.400 -0.008 0.000 0.772 76 E CB 1.496 31.194 29.700 -0.003 0.000 1.155 76 E HN 0.385 nan 8.360 nan 0.000 0.408 77 K N 1.279 121.668 120.400 -0.019 0.000 6.357 77 K HA -0.181 4.139 4.320 -0.000 0.000 0.664 77 K C -1.805 174.779 176.600 -0.026 0.000 1.803 77 K CA 0.638 56.912 56.287 -0.021 0.000 1.595 77 K CB -0.910 31.582 32.500 -0.014 0.000 1.816 77 K HN 0.832 nan 8.250 nan 0.000 0.323 78 A N 3.117 125.915 122.820 -0.037 0.000 2.572 78 A HA 0.874 5.194 4.320 -0.000 0.000 0.295 78 A C -0.256 177.296 177.584 -0.054 0.000 1.072 78 A CA -0.081 51.931 52.037 -0.041 0.000 0.691 78 A CB 2.170 21.140 19.000 -0.050 0.000 1.291 78 A HN 0.891 nan 8.150 nan 0.000 0.404 79 G N -0.135 108.642 108.800 -0.038 0.000 2.733 79 G HA2 0.699 4.659 3.960 -0.000 0.000 0.288 79 G HA3 0.699 4.659 3.960 -0.000 0.000 0.288 79 G C -1.102 173.819 174.900 0.035 0.000 1.373 79 G CA -0.417 44.664 45.100 -0.032 0.000 0.895 79 G HN 1.530 nan 8.290 nan 0.000 0.479 80 H N -1.510 117.527 119.070 -0.055 0.000 2.797 80 H HA 0.811 5.367 4.556 -0.000 0.000 0.362 80 H C 0.705 176.001 175.328 -0.053 0.000 1.183 80 H CA -0.644 55.359 56.048 -0.074 0.000 1.197 80 H CB 0.994 30.709 29.762 -0.079 0.000 1.835 80 H HN 0.794 nan 8.280 nan 0.000 0.567 81 G N -0.303 108.425 108.800 -0.120 0.000 2.935 81 G HA2 0.311 4.271 3.960 -0.000 0.000 0.157 81 G HA3 0.311 4.271 3.960 -0.000 0.000 0.157 81 G C 0.314 175.019 174.900 -0.324 0.000 1.712 81 G CA -0.422 44.575 45.100 -0.171 0.000 1.071 81 G HN 0.846 nan 8.290 nan 0.000 0.539 82 G N -0.008 108.661 108.800 -0.218 0.000 2.298 82 G HA2 0.377 4.337 3.960 -0.000 0.000 0.263 82 G HA3 0.377 4.337 3.960 -0.000 0.000 0.263 82 G C 0.327 175.065 174.900 -0.270 0.000 1.229 82 G CA 0.035 45.027 45.100 -0.180 0.000 0.976 82 G HN 0.467 nan 8.290 nan 0.000 0.459 83 T N 3.759 118.164 114.554 -0.249 0.000 2.736 83 T HA 0.017 4.367 4.350 -0.000 0.000 0.275 83 T C 0.384 175.060 174.700 -0.040 0.000 0.962 83 T CA -0.087 61.906 62.100 -0.179 0.000 1.214 83 T CB 0.447 69.350 68.868 0.057 0.000 0.904 83 T HN 0.204 nan 8.240 nan 0.000 0.529 84 L N 4.724 125.918 121.223 -0.048 0.000 2.290 84 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 84 L C 0.298 177.185 176.870 0.029 0.000 1.078 84 L CA -0.487 54.364 54.840 0.019 0.000 0.815 84 L CB 0.480 42.546 42.059 0.010 0.000 1.162 84 L HN 0.595 nan 8.230 nan 0.000 0.435 85 D N 6.086 126.505 120.400 0.032 0.000 2.369 85 D HA 0.110 4.750 4.640 -0.000 0.000 0.241 85 D C -1.443 174.856 176.300 -0.001 0.000 1.271 85 D CA -0.548 53.462 54.000 0.017 0.000 0.942 85 D CB 0.019 40.819 40.800 0.000 0.000 1.129 85 D HN 0.407 nan 8.370 nan 0.000 0.476 86 P HA -0.245 nan 4.420 nan 0.000 0.215 86 P C 0.555 177.849 177.300 -0.010 0.000 1.163 86 P CA 1.886 64.974 63.100 -0.020 0.000 0.894 86 P CB 0.108 31.799 31.700 -0.015 0.000 0.791 87 K N -0.851 119.547 120.400 -0.004 0.000 2.356 87 K HA 0.148 4.468 4.320 -0.000 0.000 0.195 87 K C 0.788 177.393 176.600 0.008 0.000 1.037 87 K CA 0.114 56.403 56.287 0.002 0.000 1.014 87 K CB -0.054 32.446 32.500 -0.001 0.000 0.815 87 K HN 0.045 nan 8.250 nan 0.000 0.507 88 V N 2.820 122.740 119.914 0.009 0.000 2.715 88 V HA 0.001 4.121 4.120 -0.000 0.000 0.299 88 V C 0.651 176.762 176.094 0.027 0.000 1.054 88 V CA -0.369 61.945 62.300 0.024 0.000 1.077 88 V CB 1.119 32.968 31.823 0.044 0.000 0.972 88 V HN 0.233 nan 8.190 nan 0.000 0.484 89 S N 1.979 117.699 115.700 0.034 0.000 2.748 89 S HA 0.991 5.461 4.470 -0.000 0.000 0.299 89 S C 0.382 174.998 174.600 0.028 0.000 1.119 89 S CA -0.120 58.095 58.200 0.026 0.000 0.997 89 S CB 1.498 64.713 63.200 0.025 0.000 1.223 89 S HN 1.983 nan 8.310 nan 0.000 0.541 90 G N -0.822 107.985 108.800 0.011 0.000 2.472 90 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.205 90 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.205 90 G C -0.827 174.055 174.900 -0.029 0.000 1.270 90 G CA -0.530 44.568 45.100 -0.005 0.000 0.974 90 G HN 1.416 nan 8.290 nan 0.000 0.542 91 V N 1.511 121.394 119.914 -0.051 0.000 2.439 91 V HA 0.497 4.617 4.120 -0.000 0.000 0.271 91 V C 0.757 176.794 176.094 -0.095 0.000 1.040 91 V CA -0.024 62.234 62.300 -0.070 0.000 1.002 91 V CB 1.107 32.893 31.823 -0.062 0.000 1.000 91 V HN 0.753 nan 8.190 nan 0.000 0.477 92 L N 8.648 129.798 121.223 -0.122 0.000 2.490 92 L HA 0.444 4.784 4.340 -0.000 0.000 0.256 92 L C -2.494 174.252 176.870 -0.207 0.000 1.089 92 L CA -1.499 53.257 54.840 -0.140 0.000 0.916 92 L CB 2.530 44.532 42.059 -0.095 0.000 1.188 92 L HN 0.453 nan 8.230 nan 0.000 0.476 93 P HA 0.094 nan 4.420 nan 0.000 0.271 93 P C -0.694 176.441 177.300 -0.275 0.000 1.220 93 P CA -0.028 62.772 63.100 -0.500 0.000 0.768 93 P CB 1.767 33.073 31.700 -0.656 0.000 0.848 94 V N 3.558 123.318 119.914 -0.256 0.000 2.407 94 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 94 V C 0.355 176.364 176.094 -0.141 0.000 1.018 94 V CA -0.770 61.453 62.300 -0.130 0.000 0.842 94 V CB 1.437 33.198 31.823 -0.103 0.000 0.996 94 V HN 0.697 nan 8.190 nan 0.000 0.426 95 A N 5.893 128.659 122.820 -0.089 0.000 2.301 95 A HA 0.851 5.171 4.320 -0.000 0.000 0.312 95 A C -0.805 176.749 177.584 -0.051 0.000 1.182 95 A CA -0.357 51.637 52.037 -0.072 0.000 0.826 95 A CB 0.690 19.662 19.000 -0.046 0.000 1.134 95 A HN 0.612 nan 8.150 nan 0.000 0.501 96 L N 1.526 122.716 121.223 -0.056 0.000 2.387 96 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 96 L C 1.390 178.237 176.870 -0.040 0.000 1.059 96 L CA 0.206 55.014 54.840 -0.053 0.000 0.801 96 L CB 0.231 42.246 42.059 -0.074 0.000 1.223 96 L HN 0.955 nan 8.230 nan 0.000 0.456 97 E N 1.055 121.228 120.200 -0.046 0.000 3.538 97 E HA -0.373 3.977 4.350 -0.000 0.000 0.425 97 E C 1.291 177.872 176.600 -0.031 0.000 1.612 97 E CA 2.140 58.504 56.400 -0.060 0.000 1.581 97 E CB -0.585 29.041 29.700 -0.122 0.000 1.518 97 E HN 0.590 nan 8.360 nan 0.000 0.424 98 K N 0.759 121.117 120.400 -0.070 0.000 2.288 98 K HA 0.117 4.437 4.320 -0.000 0.000 0.201 98 K C 1.837 178.585 176.600 0.246 0.000 1.048 98 K CA 0.948 57.269 56.287 0.057 0.000 0.956 98 K CB -0.015 32.481 32.500 -0.006 0.000 0.746 98 K HN 0.409 nan 8.250 nan 0.000 0.461 99 A N 0.868 123.805 122.820 0.195 0.000 2.235 99 A HA -0.036 4.284 4.320 -0.000 0.000 0.208 99 A C 1.750 179.376 177.584 0.070 0.000 1.172 99 A CA 0.908 53.025 52.037 0.135 0.000 0.786 99 A CB -0.673 18.366 19.000 0.064 0.000 0.804 99 A HN 0.172 nan 8.150 nan 0.000 0.479 100 T N 0.925 115.540 114.554 0.101 0.000 2.592 100 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 100 T C 1.805 176.574 174.700 0.116 0.000 1.060 100 T CA 2.167 64.312 62.100 0.076 0.000 1.167 100 T CB -0.329 68.577 68.868 0.063 0.000 0.863 100 T HN 0.665 nan 8.240 nan 0.000 0.431 101 R N 1.395 122.045 120.500 0.250 0.000 2.357 101 R HA 0.027 4.367 4.340 -0.000 0.000 0.202 101 R C 2.397 178.861 176.300 0.274 0.000 1.047 101 R CA 0.614 56.888 56.100 0.290 0.000 1.034 101 R CB -0.720 29.774 30.300 0.323 0.000 0.875 101 R HN 0.501 nan 8.270 nan 0.000 0.473 102 V N -1.276 118.625 119.914 -0.021 0.000 2.720 102 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 102 V C 2.295 178.389 176.094 0.001 0.000 1.082 102 V CA 1.499 63.665 62.300 -0.224 0.000 1.101 102 V CB -0.973 30.613 31.823 -0.395 0.000 0.693 102 V HN 0.202 nan 8.190 nan 0.000 0.479 103 V N -1.517 118.423 119.914 0.044 0.000 2.317 103 V HA -0.411 3.709 4.120 -0.000 0.000 0.251 103 V C 2.555 178.696 176.094 0.079 0.000 1.065 103 V CA 2.516 64.854 62.300 0.063 0.000 1.049 103 V CB -1.590 30.271 31.823 0.062 0.000 0.651 103 V HN 0.599 nan 8.190 nan 0.000 0.450 104 Q N 0.604 120.463 119.800 0.098 0.000 2.124 104 Q HA -0.369 3.971 4.340 -0.000 0.000 0.215 104 Q C 2.496 178.554 176.000 0.097 0.000 1.015 104 Q CA 2.856 58.717 55.803 0.097 0.000 0.890 104 Q CB -0.644 28.170 28.738 0.127 0.000 0.966 104 Q HN 0.829 nan 8.270 nan 0.000 0.412 105 A N 0.440 123.324 122.820 0.108 0.000 1.883 105 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 105 A C 1.960 179.683 177.584 0.231 0.000 1.186 105 A CA 1.437 53.556 52.037 0.137 0.000 0.624 105 A CB -0.607 18.451 19.000 0.097 0.000 0.822 105 A HN 0.278 nan 8.150 nan 0.000 0.444 106 L N -0.412 120.910 121.223 0.165 0.000 2.012 106 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 106 L C 2.525 179.409 176.870 0.023 0.000 1.073 106 L CA 1.356 56.238 54.840 0.069 0.000 0.748 106 L CB -1.606 40.497 42.059 0.073 0.000 0.891 106 L HN 0.399 nan 8.230 nan 0.000 0.431 107 L N 0.499 121.746 121.223 0.041 0.000 2.011 107 L HA -0.179 4.161 4.340 -0.000 0.000 0.225 107 L C -0.781 176.096 176.870 0.013 0.000 1.084 107 L CA 2.216 57.067 54.840 0.018 0.000 0.791 107 L CB -1.932 40.143 42.059 0.026 0.000 0.898 107 L HN 0.292 nan 8.230 nan 0.000 0.440 108 P HA 0.286 nan 4.420 nan 0.000 0.206 108 P C -0.843 176.482 177.300 0.041 0.000 1.854 108 P CA -0.017 63.105 63.100 0.036 0.000 0.969 108 P CB 0.334 32.061 31.700 0.044 0.000 1.843 109 A N 0.047 122.862 122.820 -0.008 0.000 2.389 109 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 109 A C 0.596 178.150 177.584 -0.050 0.000 1.186 109 A CA -0.507 51.491 52.037 -0.065 0.000 0.828 109 A CB 0.423 19.247 19.000 -0.294 0.000 1.369 109 A HN 0.271 nan 8.150 nan 0.000 0.446 110 G N -0.665 108.084 108.800 -0.084 0.000 2.732 110 G HA2 0.471 4.431 3.960 -0.000 0.000 0.244 110 G HA3 0.471 4.431 3.960 -0.000 0.000 0.244 110 G C -0.443 174.417 174.900 -0.065 0.000 1.226 110 G CA 0.053 45.120 45.100 -0.056 0.000 0.860 110 G HN 0.702 nan 8.290 nan 0.000 0.583 111 K N 0.093 120.467 120.400 -0.043 0.000 2.561 111 K HA 0.273 4.593 4.320 -0.000 0.000 0.254 111 K C -1.105 175.374 176.600 -0.203 0.000 0.942 111 K CA -0.403 55.789 56.287 -0.159 0.000 0.818 111 K CB 2.542 34.976 32.500 -0.111 0.000 1.306 111 K HN 0.593 nan 8.250 nan 0.000 0.435 112 E N 1.995 121.995 120.200 -0.333 0.000 2.199 112 E HA 0.406 4.756 4.350 -0.000 0.000 0.269 112 E C -1.231 175.103 176.600 -0.444 0.000 0.899 112 E CA -0.826 55.435 56.400 -0.232 0.000 0.772 112 E CB 1.627 31.294 29.700 -0.054 0.000 1.155 112 E HN 0.329 nan 8.360 nan 0.000 0.408 113 Y N 0.172 120.438 120.300 -0.057 0.000 2.536 113 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 113 Y C -0.274 175.550 175.900 -0.126 0.000 1.000 113 Y CA -1.064 56.983 58.100 -0.087 0.000 1.051 113 Y CB 1.666 40.057 38.460 -0.115 0.000 1.259 113 Y HN 0.222 nan 8.280 nan 0.000 0.468 114 V N 2.705 122.640 119.914 0.035 0.000 2.427 114 V HA 0.795 4.915 4.120 -0.000 0.000 0.286 114 V C -0.096 175.887 176.094 -0.185 0.000 1.034 114 V CA -0.433 61.817 62.300 -0.084 0.000 0.893 114 V CB 0.990 32.792 31.823 -0.035 0.000 0.982 114 V HN 0.901 nan 8.190 nan 0.000 0.452 115 A N 4.626 127.175 122.820 -0.452 0.000 2.344 115 A HA 0.983 5.303 4.320 -0.000 0.000 0.307 115 A C -0.953 176.454 177.584 -0.295 0.000 1.151 115 A CA -0.642 51.088 52.037 -0.511 0.000 0.842 115 A CB 1.570 19.943 19.000 -1.046 0.000 1.350 115 A HN 0.959 nan 8.150 nan 0.000 0.459 116 L N 0.594 121.732 121.223 -0.142 0.000 2.420 116 L HA 0.363 4.703 4.340 -0.000 0.000 0.260 116 L C -0.374 176.515 176.870 0.032 0.000 1.508 116 L CA -0.055 54.779 54.840 -0.011 0.000 0.835 116 L CB 0.708 42.761 42.059 -0.010 0.000 1.018 116 L HN 0.861 nan 8.230 nan 0.000 0.520 117 M N 1.808 121.482 119.600 0.124 0.000 2.252 117 M HA 0.108 4.588 4.480 -0.000 0.000 0.329 117 M C -1.062 175.218 176.300 -0.032 0.000 1.101 117 M CA 0.494 55.830 55.300 0.060 0.000 1.117 117 M CB 0.346 33.037 32.600 0.151 0.000 1.563 117 M HN 0.784 nan 8.290 nan 0.000 0.445 118 H N 4.538 123.394 119.070 -0.357 0.000 2.906 118 H HA 0.447 5.003 4.556 -0.000 0.000 0.324 118 H C -1.488 173.551 175.328 -0.482 0.000 0.973 118 H CA -0.548 55.243 56.048 -0.428 0.000 1.321 118 H CB 0.807 30.239 29.762 -0.549 0.000 1.535 118 H HN 0.721 nan 8.280 nan 0.000 0.518 119 L N 4.833 125.627 121.223 -0.715 0.000 2.453 119 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 119 L C 0.589 177.109 176.870 -0.583 0.000 1.182 119 L CA 0.124 54.651 54.840 -0.520 0.000 0.858 119 L CB 0.501 42.377 42.059 -0.304 0.000 1.120 119 L HN 0.835 nan 8.230 nan 0.000 0.474 120 H N 1.326 120.291 119.070 -0.175 0.000 2.708 120 H HA 0.377 4.933 4.556 -0.000 0.000 0.309 120 H C 0.569 175.859 175.328 -0.065 0.000 1.084 120 H CA 0.284 56.288 56.048 -0.074 0.000 1.165 120 H CB 0.148 29.913 29.762 0.006 0.000 1.388 120 H HN 0.727 nan 8.280 nan 0.000 0.553 121 G N -0.367 108.413 108.800 -0.033 0.000 2.376 121 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.302 121 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.302 121 G C -1.636 173.234 174.900 -0.049 0.000 1.586 121 G CA -1.086 44.003 45.100 -0.018 0.000 0.907 121 G HN 0.034 nan 8.290 nan 0.000 0.655 122 D N -0.634 119.748 120.400 -0.030 0.000 2.382 122 D HA 0.436 5.076 4.640 -0.000 0.000 0.240 122 D C -0.064 176.219 176.300 -0.029 0.000 1.146 122 D CA 0.461 54.442 54.000 -0.031 0.000 0.897 122 D CB 2.266 43.057 40.800 -0.015 0.000 1.197 122 D HN 0.801 nan 8.370 nan 0.000 0.432 123 V N 2.081 121.976 119.914 -0.031 0.000 2.882 123 V HA 0.185 4.305 4.120 -0.000 0.000 0.295 123 V C -2.690 173.392 176.094 -0.021 0.000 1.273 123 V CA -1.590 60.695 62.300 -0.024 0.000 0.949 123 V CB 2.156 33.962 31.823 -0.029 0.000 1.071 123 V HN 0.327 nan 8.190 nan 0.000 0.432 124 P HA -0.072 nan 4.420 nan 0.000 0.255 124 P C 0.902 178.194 177.300 -0.013 0.000 1.132 124 P CA 1.035 64.129 63.100 -0.011 0.000 0.766 124 P CB 0.344 32.039 31.700 -0.009 0.000 0.715 125 E N 3.128 123.322 120.200 -0.011 0.000 2.086 125 E HA -0.305 4.045 4.350 -0.000 0.000 0.205 125 E C 1.162 177.755 176.600 -0.012 0.000 1.027 125 E CA 2.101 58.495 56.400 -0.011 0.000 0.830 125 E CB 0.021 29.719 29.700 -0.004 0.000 0.751 125 E HN 0.538 nan 8.360 nan 0.000 0.456 126 D N -0.178 120.217 120.400 -0.008 0.000 2.219 126 D HA -0.172 4.468 4.640 -0.000 0.000 0.205 126 D C 1.763 178.057 176.300 -0.009 0.000 0.970 126 D CA 0.786 54.782 54.000 -0.007 0.000 0.851 126 D CB -0.206 40.592 40.800 -0.004 0.000 0.943 126 D HN 0.178 nan 8.370 nan 0.000 0.488 127 K N 0.729 121.122 120.400 -0.011 0.000 2.025 127 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 127 K C 2.403 178.993 176.600 -0.016 0.000 1.049 127 K CA 0.471 56.751 56.287 -0.011 0.000 0.933 127 K CB -0.051 32.443 32.500 -0.011 0.000 0.714 127 K HN 0.026 nan 8.250 nan 0.000 0.438 128 I N 1.432 121.986 120.570 -0.027 0.000 2.113 128 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 128 I C 2.067 178.154 176.117 -0.050 0.000 1.064 128 I CA 1.129 62.402 61.300 -0.046 0.000 1.320 128 I CB -0.424 37.543 38.000 -0.055 0.000 1.028 128 I HN 0.197 nan 8.210 nan 0.000 0.406 129 I N 0.343 120.893 120.570 -0.035 0.000 2.127 129 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 129 I C 2.649 178.759 176.117 -0.012 0.000 1.075 129 I CA 1.779 63.063 61.300 -0.026 0.000 1.334 129 I CB -1.483 36.510 38.000 -0.011 0.000 1.040 129 I HN 0.361 nan 8.210 nan 0.000 0.405 130 Q N 1.098 120.895 119.800 -0.005 0.000 2.096 130 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 130 Q C 2.229 178.237 176.000 0.013 0.000 0.993 130 Q CA 2.438 58.242 55.803 0.002 0.000 0.862 130 Q CB -0.233 28.504 28.738 -0.002 0.000 0.915 130 Q HN 0.349 nan 8.270 nan 0.000 0.416 131 V N 0.065 119.990 119.914 0.020 0.000 2.323 131 V HA -0.250 3.870 4.120 -0.000 0.000 0.244 131 V C 2.298 178.483 176.094 0.152 0.000 1.041 131 V CA 2.037 64.377 62.300 0.066 0.000 1.025 131 V CB -0.517 31.345 31.823 0.065 0.000 0.656 131 V HN 0.461 nan 8.190 nan 0.000 0.451 132 M N -0.557 119.075 119.600 0.052 0.000 2.117 132 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 132 M C 2.226 178.588 176.300 0.104 0.000 1.065 132 M CA 1.799 57.101 55.300 0.004 0.000 1.114 132 M CB -0.480 31.981 32.600 -0.232 0.000 1.361 132 M HN 0.141 nan 8.290 nan 0.000 0.408 133 K N 0.126 120.561 120.400 0.057 0.000 2.360 133 K HA -0.187 4.132 4.320 -0.000 0.000 0.201 133 K C 1.710 178.355 176.600 0.075 0.000 1.046 133 K CA 0.952 57.278 56.287 0.066 0.000 0.940 133 K CB -0.115 32.407 32.500 0.037 0.000 0.748 133 K HN 0.346 nan 8.250 nan 0.000 0.465 134 E N -0.295 119.954 120.200 0.081 0.000 2.204 134 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 134 E C 1.143 177.680 176.600 -0.106 0.000 0.990 134 E CA 0.957 57.334 56.400 -0.037 0.000 0.821 134 E CB 0.041 29.670 29.700 -0.118 0.000 0.750 134 E HN 0.312 nan 8.360 nan 0.000 0.477 135 F N 1.347 121.250 119.950 -0.077 0.000 2.416 135 F HA 0.040 4.566 4.527 -0.000 0.000 0.296 135 F C 0.775 176.538 175.800 -0.062 0.000 1.099 135 F CA 0.238 58.183 58.000 -0.091 0.000 1.427 135 F CB 0.133 39.066 39.000 -0.112 0.000 1.079 135 F HN -0.191 nan 8.300 nan 0.000 0.536 136 E N 1.585 121.865 120.200 0.134 0.000 2.786 136 E HA 0.219 4.569 4.350 -0.000 0.000 0.229 136 E C 0.650 177.277 176.600 0.045 0.000 1.181 136 E CA 0.558 57.016 56.400 0.097 0.000 0.945 136 E CB -0.703 29.063 29.700 0.111 0.000 1.004 136 E HN 0.492 nan 8.360 nan 0.000 0.515 137 G N 3.016 111.825 108.800 0.016 0.000 2.334 137 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.249 137 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.249 137 G C -1.253 173.612 174.900 -0.058 0.000 1.327 137 G CA -0.992 44.095 45.100 -0.022 0.000 0.979 137 G HN 0.358 nan 8.290 nan 0.000 0.471 138 E N 0.145 120.307 120.200 -0.063 0.000 2.283 138 E HA 0.512 4.862 4.350 -0.000 0.000 0.278 138 E C -0.202 176.360 176.600 -0.063 0.000 1.027 138 E CA -0.272 56.087 56.400 -0.068 0.000 0.843 138 E CB 1.718 31.386 29.700 -0.054 0.000 1.062 138 E HN 0.626 nan 8.360 nan 0.000 0.401 139 I N -0.075 120.472 120.570 -0.038 0.000 2.509 139 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 139 I C -0.721 175.411 176.117 0.025 0.000 1.020 139 I CA -0.925 60.367 61.300 -0.013 0.000 1.088 139 I CB 1.349 39.380 38.000 0.051 0.000 1.267 139 I HN 0.358 nan 8.210 nan 0.000 0.430 140 I N 5.511 126.112 120.570 0.052 0.000 2.304 140 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 140 I C 0.078 176.317 176.117 0.204 0.000 1.018 140 I CA -0.534 60.821 61.300 0.092 0.000 1.260 140 I CB 1.120 39.160 38.000 0.067 0.000 1.390 140 I HN 0.570 nan 8.210 nan 0.000 0.475 141 Q N 6.911 126.810 119.800 0.165 0.000 2.262 141 Q HA 0.170 4.510 4.340 -0.000 0.000 0.272 141 Q C -0.181 175.891 176.000 0.119 0.000 1.076 141 Q CA 0.316 56.236 55.803 0.195 0.000 0.905 141 Q CB 0.939 29.757 28.738 0.133 0.000 1.182 141 Q HN 0.485 nan 8.270 nan 0.000 0.390 142 R N 4.304 124.812 120.500 0.014 0.000 2.415 142 R HA 0.322 4.662 4.340 -0.000 0.000 0.292 142 R C -2.335 173.858 176.300 -0.179 0.000 1.295 142 R CA -1.517 54.485 56.100 -0.162 0.000 1.137 142 R CB 0.956 31.084 30.300 -0.287 0.000 1.135 142 R HN 0.416 nan 8.270 nan 0.000 0.560 143 P HA 0.295 nan 4.420 nan 0.000 0.307 143 P C -2.555 174.719 177.300 -0.044 0.000 1.306 143 P CA -1.040 62.025 63.100 -0.058 0.000 0.742 143 P CB -0.170 31.484 31.700 -0.076 0.000 1.349 144 P HA 0.109 nan 4.420 nan 0.000 0.272 144 P C -0.230 177.057 177.300 -0.021 0.000 1.240 144 P CA -0.144 62.935 63.100 -0.035 0.000 0.791 144 P CB 0.340 31.962 31.700 -0.129 0.000 0.978 154 R N 1.132 121.643 120.500 0.019 0.000 2.566 154 R HA 0.765 5.104 4.340 -0.000 0.000 0.271 154 R C -1.023 175.284 176.300 0.011 0.000 1.071 154 R CA -0.725 55.381 56.100 0.010 0.000 0.915 154 R CB 1.867 32.169 30.300 0.002 0.000 1.228 154 R HN 0.347 nan 8.270 nan 0.000 0.449 155 T N 1.111 115.667 114.554 0.003 0.000 2.909 155 T HA 0.528 4.878 4.350 -0.000 0.000 0.286 155 T C -0.698 173.990 174.700 -0.019 0.000 1.002 155 T CA -0.471 61.628 62.100 -0.002 0.000 1.074 155 T CB 0.683 69.547 68.868 -0.006 0.000 0.984 155 T HN 0.577 nan 8.240 nan 0.000 0.495 156 R N 2.336 122.819 120.500 -0.028 0.000 2.621 156 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 156 R C -1.010 175.229 176.300 -0.102 0.000 0.998 156 R CA -0.658 55.406 56.100 -0.059 0.000 0.895 156 R CB 1.418 31.690 30.300 -0.046 0.000 1.195 156 R HN 0.574 nan 8.270 nan 0.000 0.450 157 K N 1.467 121.750 120.400 -0.196 0.000 2.174 157 K HA 0.406 4.726 4.320 -0.000 0.000 0.275 157 K C -0.879 175.481 176.600 -0.400 0.000 1.015 157 K CA -0.507 55.575 56.287 -0.341 0.000 0.933 157 K CB 1.585 33.751 32.500 -0.557 0.000 1.025 157 K HN 0.207 nan 8.250 nan 0.000 0.463 158 V N 5.483 125.226 119.914 -0.284 0.000 2.275 158 V HA 0.091 4.211 4.120 -0.000 0.000 0.272 158 V C 0.023 176.020 176.094 -0.161 0.000 1.028 158 V CA -0.377 61.811 62.300 -0.187 0.000 0.810 158 V CB 0.247 32.055 31.823 -0.025 0.000 1.043 158 V HN 0.791 nan 8.190 nan 0.000 0.453 159 Y N 4.788 125.073 120.300 -0.025 0.000 2.315 159 Y HA -0.079 4.471 4.550 -0.000 0.000 0.288 159 Y C 0.721 176.734 175.900 0.188 0.000 1.154 159 Y CA 1.284 59.421 58.100 0.062 0.000 1.229 159 Y CB -0.088 38.426 38.460 0.090 0.000 0.980 159 Y HN 0.743 nan 8.280 nan 0.000 0.540 160 Y N -3.919 116.500 120.300 0.198 0.000 2.598 160 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 160 Y C -1.764 174.225 175.900 0.148 0.000 1.196 160 Y CA -2.247 55.940 58.100 0.146 0.000 1.145 160 Y CB 0.212 38.752 38.460 0.133 0.000 1.349 160 Y HN -0.260 nan 8.280 nan 0.000 0.469 161 I N 2.611 123.367 120.570 0.310 0.000 2.530 161 I HA 0.484 4.654 4.170 -0.000 0.000 0.297 161 I C -0.932 175.382 176.117 0.329 0.000 1.011 161 I CA -0.794 60.668 61.300 0.271 0.000 1.107 161 I CB 2.251 40.307 38.000 0.094 0.000 1.285 161 I HN 0.803 nan 8.210 nan 0.000 0.436 162 E N 4.966 125.382 120.200 0.360 0.000 2.283 162 E HA 0.358 4.708 4.350 -0.000 0.000 0.258 162 E C -1.629 175.114 176.600 0.238 0.000 0.893 162 E CA -0.574 55.977 56.400 0.251 0.000 0.798 162 E CB 1.894 31.735 29.700 0.235 0.000 1.242 162 E HN 0.316 nan 8.360 nan 0.000 0.414 163 V N 6.824 126.824 119.914 0.143 0.000 2.427 163 V HA 0.062 4.182 4.120 -0.000 0.000 0.268 163 V C 1.197 177.364 176.094 0.121 0.000 1.046 163 V CA 0.114 62.495 62.300 0.136 0.000 0.970 163 V CB 0.565 32.412 31.823 0.041 0.000 1.001 163 V HN 0.799 nan 8.190 nan 0.000 0.476 164 L N 3.534 124.843 121.223 0.144 0.000 2.022 164 L HA 0.180 4.520 4.340 -0.000 0.000 0.204 164 L C 0.817 177.730 176.870 0.072 0.000 1.076 164 L CA 1.303 56.200 54.840 0.096 0.000 0.749 164 L CB -0.081 42.032 42.059 0.091 0.000 0.903 164 L HN 0.633 nan 8.230 nan 0.000 0.439 165 E N -0.387 119.858 120.200 0.076 0.000 2.356 165 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 165 E C -1.225 175.408 176.600 0.055 0.000 0.904 165 E CA -0.479 55.954 56.400 0.055 0.000 0.757 165 E CB 2.882 32.610 29.700 0.047 0.000 1.232 165 E HN 0.019 nan 8.360 nan 0.000 0.442 166 I N 1.946 122.539 120.570 0.038 0.000 2.411 166 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 166 I C -0.785 175.347 176.117 0.026 0.000 1.012 166 I CA -0.516 60.801 61.300 0.029 0.000 1.119 166 I CB 1.555 39.563 38.000 0.013 0.000 1.261 166 I HN 0.401 nan 8.210 nan 0.000 0.448 167 E N 4.919 125.138 120.200 0.032 0.000 2.207 167 E HA 0.576 4.926 4.350 -0.000 0.000 0.250 167 E C 0.447 177.069 176.600 0.037 0.000 0.890 167 E CA 0.384 56.803 56.400 0.031 0.000 0.749 167 E CB 1.207 30.926 29.700 0.033 0.000 1.193 167 E HN 0.736 nan 8.360 nan 0.000 0.423 168 G N 4.717 113.532 108.800 0.025 0.000 2.601 168 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.306 168 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.306 168 G C 0.758 175.659 174.900 0.001 0.000 1.172 168 G CA 0.493 45.607 45.100 0.023 0.000 0.966 168 G HN 0.548 nan 8.290 nan 0.000 0.542 169 R N 1.254 121.757 120.500 0.004 0.000 2.432 169 R HA 0.262 4.602 4.340 -0.000 0.000 0.260 169 R C -0.509 175.753 176.300 -0.063 0.000 0.935 169 R CA -0.017 56.016 56.100 -0.113 0.000 1.080 169 R CB 0.465 30.574 30.300 -0.319 0.000 1.155 169 R HN 0.392 nan 8.270 nan 0.000 0.531 170 D N 1.182 121.635 120.400 0.087 0.000 2.225 170 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 170 D C -0.527 175.809 176.300 0.060 0.000 1.096 170 D CA -0.037 54.036 54.000 0.122 0.000 0.863 170 D CB 2.619 43.493 40.800 0.123 0.000 1.156 170 D HN -0.197 nan 8.370 nan 0.000 0.450 171 V N 3.580 123.537 119.914 0.071 0.000 2.398 171 V HA 0.190 4.310 4.120 -0.000 0.000 0.282 171 V C 0.170 176.386 176.094 0.203 0.000 1.014 171 V CA -0.758 61.600 62.300 0.097 0.000 0.838 171 V CB 1.777 33.628 31.823 0.047 0.000 1.018 171 V HN 0.402 nan 8.190 nan 0.000 0.432 172 L N 7.037 128.358 121.223 0.163 0.000 2.278 172 L HA 0.627 4.967 4.340 -0.000 0.000 0.287 172 L C -0.575 176.454 176.870 0.266 0.000 1.072 172 L CA -0.089 54.844 54.840 0.155 0.000 0.819 172 L CB 0.359 42.466 42.059 0.080 0.000 1.176 172 L HN 0.737 nan 8.230 nan 0.000 0.435 173 F N 3.119 123.081 119.950 0.020 0.000 2.640 173 F HA 0.707 5.234 4.527 -0.000 0.000 0.324 173 F C -0.613 175.224 175.800 0.061 0.000 1.077 173 F CA -1.320 56.703 58.000 0.037 0.000 0.965 173 F CB 1.171 40.186 39.000 0.025 0.000 1.351 173 F HN 0.219 nan 8.300 nan 0.000 0.487 174 R N 0.812 121.434 120.500 0.204 0.000 2.674 174 R HA 0.846 5.186 4.340 -0.000 0.000 0.266 174 R C -1.502 174.958 176.300 0.266 0.000 1.016 174 R CA -1.244 54.930 56.100 0.124 0.000 1.062 174 R CB 2.181 32.615 30.300 0.224 0.000 1.142 174 R HN 0.740 nan 8.270 nan 0.000 0.517 175 V N -0.384 119.604 119.914 0.124 0.000 3.023 175 V HA 0.658 4.778 4.120 -0.000 0.000 0.294 175 V C -1.357 174.561 176.094 -0.295 0.000 1.324 175 V CA -0.435 61.851 62.300 -0.024 0.000 0.979 175 V CB 2.125 34.056 31.823 0.179 0.000 1.093 175 V HN 0.858 nan 8.190 nan 0.000 0.434 176 G N 3.500 111.798 108.800 -0.836 0.000 2.416 176 G HA2 0.805 4.764 3.960 -0.000 0.000 0.329 176 G HA3 0.805 4.764 3.960 -0.000 0.000 0.329 176 G C -0.743 174.104 174.900 -0.089 0.000 1.173 176 G CA -0.126 44.668 45.100 -0.510 0.000 0.929 176 G HN 1.867 nan 8.290 nan 0.000 0.475 177 V N -0.745 119.247 119.914 0.129 0.000 3.159 177 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 177 V C -0.455 175.797 176.094 0.262 0.000 1.190 177 V CA -1.270 61.109 62.300 0.131 0.000 1.037 177 V CB 1.776 33.648 31.823 0.081 0.000 1.060 177 V HN 0.835 nan 8.190 nan 0.000 0.437 178 E N 1.769 122.031 120.200 0.103 0.000 2.343 178 E HA 0.608 4.958 4.350 -0.000 0.000 0.269 178 E C 0.482 177.129 176.600 0.079 0.000 1.047 178 E CA -0.147 56.357 56.400 0.173 0.000 0.874 178 E CB 1.525 31.209 29.700 -0.027 0.000 1.033 178 E HN 1.423 nan 8.360 nan 0.000 0.409 179 A N 2.996 125.861 122.820 0.075 0.000 2.600 179 A HA 0.222 4.542 4.320 -0.000 0.000 0.244 179 A C 1.043 178.606 177.584 -0.035 0.000 1.016 179 A CA 0.985 53.034 52.037 0.020 0.000 0.778 179 A CB -0.825 18.183 19.000 0.013 0.000 0.920 179 A HN 1.101 nan 8.150 nan 0.000 0.513 180 G N 2.999 111.756 108.800 -0.071 0.000 2.298 180 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.287 180 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.287 180 G C 0.176 174.913 174.900 -0.272 0.000 1.075 180 G CA 0.386 45.361 45.100 -0.208 0.000 0.960 180 G HN 1.371 nan 8.290 nan 0.000 0.502 181 T N -0.069 114.386 114.554 -0.165 0.000 2.882 181 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 181 T C -0.051 174.552 174.700 -0.162 0.000 0.992 181 T CA -0.151 61.865 62.100 -0.140 0.000 1.076 181 T CB 1.275 70.121 68.868 -0.036 0.000 0.961 181 T HN 0.234 nan 8.240 nan 0.000 0.490 182 Y N 2.258 122.538 120.300 -0.033 0.000 2.353 182 Y HA 0.258 4.808 4.550 -0.000 0.000 0.340 182 Y C 1.492 177.330 175.900 -0.104 0.000 0.972 182 Y CA -1.179 56.876 58.100 -0.076 0.000 1.157 182 Y CB 0.642 39.075 38.460 -0.045 0.000 1.157 182 Y HN 0.523 nan 8.280 nan 0.000 0.495 183 I N 1.876 122.412 120.570 -0.057 0.000 2.286 183 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 183 I C 2.293 178.401 176.117 -0.015 0.000 1.115 183 I CA 1.160 62.392 61.300 -0.113 0.000 1.392 183 I CB -0.575 37.225 38.000 -0.333 0.000 1.065 183 I HN 0.751 nan 8.210 nan 0.000 0.418 184 R N 0.849 121.340 120.500 -0.014 0.000 2.134 184 R HA -0.187 4.153 4.340 -0.000 0.000 0.248 184 R C 2.488 178.832 176.300 0.074 0.000 1.143 184 R CA 1.807 57.915 56.100 0.014 0.000 0.957 184 R CB -0.788 29.487 30.300 -0.042 0.000 0.867 184 R HN 0.329 nan 8.270 nan 0.000 0.441 185 S N 1.162 116.917 115.700 0.092 0.000 2.343 185 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 185 S C 1.885 176.596 174.600 0.184 0.000 1.033 185 S CA 0.675 58.961 58.200 0.142 0.000 1.014 185 S CB -0.384 62.915 63.200 0.166 0.000 0.915 185 S HN 0.247 nan 8.310 nan 0.000 0.435 186 L N 1.382 122.686 121.223 0.135 0.000 2.064 186 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 186 L C 1.952 178.809 176.870 -0.022 0.000 1.077 186 L CA 1.936 56.805 54.840 0.049 0.000 0.766 186 L CB -0.927 41.133 42.059 0.001 0.000 0.890 186 L HN 0.369 nan 8.230 nan 0.000 0.435 187 I N -1.403 119.199 120.570 0.054 0.000 2.193 187 I HA -0.313 3.856 4.170 -0.000 0.000 0.240 187 I C 2.589 178.754 176.117 0.080 0.000 1.084 187 I CA 1.084 62.412 61.300 0.047 0.000 1.365 187 I CB -0.574 37.486 38.000 0.100 0.000 1.064 187 I HN 0.343 nan 8.210 nan 0.000 0.410 188 H N 0.062 119.165 119.070 0.056 0.000 2.394 188 H HA -0.293 4.263 4.556 -0.000 0.000 0.297 188 H C 2.215 177.598 175.328 0.092 0.000 1.113 188 H CA 2.360 58.449 56.048 0.068 0.000 1.277 188 H CB -0.088 29.701 29.762 0.045 0.000 1.370 188 H HN 0.478 nan 8.280 nan 0.000 0.506 189 H N -0.246 118.870 119.070 0.075 0.000 2.261 189 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 189 H C 2.715 178.076 175.328 0.055 0.000 1.067 189 H CA 1.487 57.589 56.048 0.091 0.000 1.297 189 H CB 0.046 29.909 29.762 0.170 0.000 1.377 189 H HN 0.213 nan 8.280 nan 0.000 0.492 190 I N 0.272 120.866 120.570 0.040 0.000 2.143 190 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 190 I C 2.763 178.881 176.117 0.000 0.000 1.068 190 I CA 1.386 62.634 61.300 -0.087 0.000 1.326 190 I CB -0.742 37.048 38.000 -0.349 0.000 1.028 190 I HN 0.509 nan 8.210 nan 0.000 0.412 191 G N 0.923 109.698 108.800 -0.043 0.000 2.599 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 191 G C 1.487 176.356 174.900 -0.053 0.000 1.193 191 G CA 1.156 46.215 45.100 -0.069 0.000 0.778 191 G HN 0.206 nan 8.290 nan 0.000 0.589 192 L N 1.284 122.470 121.223 -0.062 0.000 2.027 192 L HA 0.155 4.495 4.340 -0.000 0.000 0.206 192 L C 3.366 180.268 176.870 0.053 0.000 1.074 192 L CA 1.742 56.569 54.840 -0.021 0.000 0.745 192 L CB -1.030 41.011 42.059 -0.031 0.000 0.898 192 L HN 0.306 nan 8.230 nan 0.000 0.433 193 A N -0.485 122.418 122.820 0.139 0.000 1.896 193 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 193 A C 2.301 179.929 177.584 0.074 0.000 1.206 193 A CA 2.178 54.303 52.037 0.145 0.000 0.647 193 A CB -1.116 18.053 19.000 0.282 0.000 0.828 193 A HN 0.392 nan 8.150 nan 0.000 0.455 194 L N -1.817 119.437 121.223 0.052 0.000 2.456 194 L HA 0.014 4.353 4.340 -0.000 0.000 0.224 194 L C 2.056 178.928 176.870 0.004 0.000 1.148 194 L CA 0.740 55.589 54.840 0.015 0.000 0.825 194 L CB -0.275 41.775 42.059 -0.015 0.000 0.937 194 L HN 0.760 nan 8.230 nan 0.000 0.450 195 G N -0.563 108.241 108.800 0.007 0.000 3.079 195 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.214 195 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.214 195 G C 0.946 175.844 174.900 -0.003 0.000 1.335 195 G CA 0.462 45.562 45.100 0.001 0.000 0.822 195 G HN 0.166 nan 8.290 nan 0.000 0.545 196 V N -0.063 119.849 119.914 -0.004 0.000 2.626 196 V HA 0.428 4.548 4.120 -0.000 0.000 0.252 196 V C 1.860 177.973 176.094 0.032 0.000 1.067 196 V CA 1.457 63.761 62.300 0.008 0.000 1.081 196 V CB -1.356 30.466 31.823 -0.003 0.000 0.686 196 V HN 2.582 nan 8.190 nan 0.000 0.468 197 G N -0.569 108.242 108.800 0.017 0.000 2.767 197 G HA2 0.454 4.413 3.960 -0.000 0.000 0.686 197 G HA3 0.454 4.413 3.960 -0.000 0.000 0.686 197 G C -0.558 174.436 174.900 0.156 0.000 1.213 197 G CA -0.259 44.873 45.100 0.053 0.000 0.803 197 G HN 1.901 nan 8.290 nan 0.000 0.603 198 A N 2.863 125.759 122.820 0.126 0.000 2.587 198 A HA 0.977 5.297 4.320 -0.000 0.000 0.293 198 A C -0.380 177.251 177.584 0.078 0.000 1.087 198 A CA 0.132 52.131 52.037 -0.063 0.000 0.692 198 A CB 1.562 20.479 19.000 -0.137 0.000 1.291 198 A HN 2.256 nan 8.150 nan 0.000 0.407 199 H N 0.809 119.831 119.070 -0.080 0.000 2.679 199 H HA 0.680 5.236 4.556 -0.000 0.000 0.367 199 H C -0.797 174.568 175.328 0.061 0.000 1.162 199 H CA -0.989 55.117 56.048 0.097 0.000 1.181 199 H CB 1.457 31.325 29.762 0.176 0.000 1.693 199 H HN 0.795 nan 8.280 nan 0.000 0.538 200 M N 2.831 122.552 119.600 0.202 0.000 2.188 200 M HA 0.099 4.579 4.480 -0.000 0.000 0.354 200 M C -0.160 176.267 176.300 0.212 0.000 1.342 200 M CA 0.048 55.417 55.300 0.115 0.000 1.117 200 M CB 1.269 33.916 32.600 0.078 0.000 1.670 200 M HN 0.696 nan 8.290 nan 0.000 0.466 201 S N 3.080 118.832 115.700 0.087 0.000 2.502 201 S HA 0.199 4.669 4.470 -0.000 0.000 0.228 201 S C -0.379 174.261 174.600 0.067 0.000 1.061 201 S CA 0.450 58.727 58.200 0.127 0.000 0.935 201 S CB 0.333 63.551 63.200 0.029 0.000 0.809 201 S HN 0.848 nan 8.310 nan 0.000 0.510 202 E N -0.489 119.723 120.200 0.021 0.000 2.375 202 E HA 0.644 4.994 4.350 -0.000 0.000 0.280 202 E C -1.855 174.729 176.600 -0.027 0.000 0.972 202 E CA -0.465 55.936 56.400 0.001 0.000 0.782 202 E CB 2.176 31.875 29.700 -0.002 0.000 1.229 202 E HN 0.152 nan 8.360 nan 0.000 0.439 203 L N 1.706 122.916 121.223 -0.021 0.000 2.409 203 L HA 0.841 5.181 4.340 -0.000 0.000 0.255 203 L C -1.938 174.946 176.870 0.023 0.000 1.027 203 L CA -0.465 54.357 54.840 -0.030 0.000 0.834 203 L CB 2.092 44.115 42.059 -0.059 0.000 1.426 203 L HN 0.549 nan 8.230 nan 0.000 0.411 204 R N 1.548 122.100 120.500 0.086 0.000 2.764 204 R HA 0.444 4.784 4.340 -0.000 0.000 0.250 204 R C -1.912 174.493 176.300 0.175 0.000 1.122 204 R CA -0.563 55.596 56.100 0.098 0.000 1.022 204 R CB 1.031 31.354 30.300 0.039 0.000 1.266 204 R HN 0.718 nan 8.270 nan 0.000 0.454 205 R N 2.624 123.189 120.500 0.108 0.000 2.312 205 R HA 0.366 4.706 4.340 -0.000 0.000 0.311 205 R C -0.593 175.627 176.300 -0.134 0.000 1.004 205 R CA -0.149 55.886 56.100 -0.108 0.000 0.902 205 R CB 1.452 31.635 30.300 -0.195 0.000 1.073 205 R HN 0.851 nan 8.270 nan 0.000 0.457 206 T N 3.516 117.953 114.554 -0.194 0.000 3.039 206 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 206 T C -0.137 174.501 174.700 -0.103 0.000 1.052 206 T CA 0.398 62.437 62.100 -0.101 0.000 1.125 206 T CB 0.089 68.915 68.868 -0.070 0.000 0.908 206 T HN 0.679 nan 8.240 nan 0.000 0.473 207 R N -0.003 120.391 120.500 -0.177 0.000 2.579 207 R HA 0.575 4.915 4.340 -0.000 0.000 0.260 207 R C -1.612 174.584 176.300 -0.173 0.000 1.103 207 R CA -0.500 55.528 56.100 -0.121 0.000 0.942 207 R CB 1.028 31.285 30.300 -0.073 0.000 1.251 207 R HN -0.101 nan 8.270 nan 0.000 0.450 208 S N 2.613 118.256 115.700 -0.096 0.000 2.461 208 S HA 0.551 5.021 4.470 -0.000 0.000 0.322 208 S C 0.990 175.541 174.600 -0.082 0.000 1.063 208 S CA 0.664 58.806 58.200 -0.095 0.000 1.120 208 S CB 0.423 63.586 63.200 -0.062 0.000 0.968 208 S HN 1.221 nan 8.310 nan 0.000 0.467 209 G N 7.044 115.747 108.800 -0.162 0.000 2.698 209 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.337 209 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.337 209 G C -1.475 173.272 174.900 -0.256 0.000 1.196 209 G CA 0.608 45.542 45.100 -0.277 0.000 0.965 209 G HN 0.611 nan 8.290 nan 0.000 0.550 210 P HA 0.277 nan 4.420 nan 0.000 0.251 210 P C 0.086 177.107 177.300 -0.464 0.000 1.223 210 P CA 0.268 63.155 63.100 -0.355 0.000 0.796 210 P CB 0.123 31.602 31.700 -0.369 0.000 1.068 211 F N 1.538 121.429 119.950 -0.098 0.000 2.335 211 F HA 0.330 4.857 4.527 -0.000 0.000 0.365 211 F C 1.250 177.004 175.800 -0.077 0.000 1.122 211 F CA -0.373 57.582 58.000 -0.075 0.000 1.151 211 F CB 0.626 39.578 39.000 -0.079 0.000 1.282 211 F HN -0.343 nan 8.300 nan 0.000 0.513 212 K N 1.193 121.642 120.400 0.081 0.000 2.177 212 K HA 0.226 4.546 4.320 -0.000 0.000 0.238 212 K C 0.256 176.884 176.600 0.047 0.000 1.015 212 K CA -0.861 55.445 56.287 0.032 0.000 0.922 212 K CB 1.077 33.577 32.500 0.001 0.000 1.127 212 K HN 0.456 nan 8.250 nan 0.000 0.469 213 E N 1.896 122.109 120.200 0.022 0.000 2.354 213 E HA -0.037 4.313 4.350 -0.000 0.000 0.260 213 E C -0.676 175.941 176.600 0.029 0.000 1.405 213 E CA -0.175 56.238 56.400 0.022 0.000 1.728 213 E CB -0.149 29.556 29.700 0.008 0.000 1.471 213 E HN 0.422 nan 8.360 nan 0.000 0.441 214 D N -0.377 120.047 120.400 0.039 0.000 2.406 214 D HA -0.109 4.531 4.640 -0.000 0.000 0.288 214 D C 1.273 177.601 176.300 0.047 0.000 1.186 214 D CA -0.155 53.868 54.000 0.038 0.000 1.098 214 D CB -0.179 40.642 40.800 0.036 0.000 1.160 214 D HN 0.092 nan 8.370 nan 0.000 0.561 215 E N -0.511 119.720 120.200 0.052 0.000 2.427 215 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 215 E C 1.543 178.188 176.600 0.074 0.000 1.028 215 E CA 1.292 57.729 56.400 0.063 0.000 0.864 215 E CB -0.706 29.030 29.700 0.061 0.000 0.813 215 E HN 0.555 nan 8.360 nan 0.000 0.514 216 T N -0.666 113.933 114.554 0.075 0.000 3.067 216 T HA 0.073 4.423 4.350 -0.000 0.000 0.257 216 T C 0.922 175.664 174.700 0.071 0.000 1.105 216 T CA -0.353 61.799 62.100 0.085 0.000 1.104 216 T CB -0.354 68.579 68.868 0.108 0.000 0.925 216 T HN 0.114 nan 8.240 nan 0.000 0.498 217 L N 3.069 124.328 121.223 0.060 0.000 2.418 217 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 217 L C -0.349 176.532 176.870 0.018 0.000 1.135 217 L CA -0.426 54.432 54.840 0.031 0.000 0.870 217 L CB 0.128 42.204 42.059 0.028 0.000 1.154 217 L HN 0.477 nan 8.230 nan 0.000 0.462 218 I N 2.099 122.663 120.570 -0.010 0.000 2.828 218 I HA 0.543 4.713 4.170 -0.000 0.000 0.302 218 I C -0.308 175.783 176.117 -0.043 0.000 1.101 218 I CA -0.476 60.807 61.300 -0.028 0.000 1.031 218 I CB 2.276 40.245 38.000 -0.052 0.000 1.231 218 I HN 0.593 nan 8.210 nan 0.000 0.427 219 T N 4.573 119.104 114.554 -0.038 0.000 2.909 219 T HA 0.384 4.734 4.350 -0.000 0.000 0.289 219 T C 1.211 175.889 174.700 -0.037 0.000 1.005 219 T CA -0.392 61.703 62.100 -0.009 0.000 1.084 219 T CB 0.723 69.622 68.868 0.051 0.000 0.975 219 T HN 0.723 nan 8.240 nan 0.000 0.509 220 L N 3.388 124.584 121.223 -0.044 0.000 1.987 220 L HA -0.276 4.064 4.340 -0.000 0.000 0.230 220 L C 2.674 179.479 176.870 -0.109 0.000 1.089 220 L CA 2.038 56.821 54.840 -0.095 0.000 0.802 220 L CB -0.854 41.125 42.059 -0.133 0.000 0.905 220 L HN 0.821 nan 8.230 nan 0.000 0.441 221 H N -0.455 118.596 119.070 -0.030 0.000 2.267 221 H HA -0.250 4.306 4.556 -0.000 0.000 0.291 221 H C 2.065 177.319 175.328 -0.123 0.000 1.094 221 H CA 2.260 58.279 56.048 -0.048 0.000 1.227 221 H CB -0.624 29.120 29.762 -0.031 0.000 1.351 221 H HN 0.449 nan 8.280 nan 0.000 0.483 222 D N 0.787 121.151 120.400 -0.060 0.000 2.116 222 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 222 D C 2.501 178.460 176.300 -0.570 0.000 0.998 222 D CA 0.420 54.172 54.000 -0.413 0.000 0.836 222 D CB -0.560 39.958 40.800 -0.470 0.000 0.951 222 D HN 0.180 nan 8.370 nan 0.000 0.449 223 L N 0.702 121.756 121.223 -0.281 0.000 1.971 223 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 223 L C 2.522 179.412 176.870 0.034 0.000 1.072 223 L CA 1.989 56.770 54.840 -0.098 0.000 0.758 223 L CB -0.617 41.417 42.059 -0.043 0.000 0.889 223 L HN 0.106 nan 8.230 nan 0.000 0.433 224 V N -1.358 118.541 119.914 -0.024 0.000 2.214 224 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 224 V C 2.120 178.237 176.094 0.038 0.000 1.047 224 V CA 2.227 64.509 62.300 -0.032 0.000 0.998 224 V CB -1.272 30.531 31.823 -0.033 0.000 0.633 224 V HN 0.415 nan 8.190 nan 0.000 0.446 225 D N -0.447 119.968 120.400 0.025 0.000 2.191 225 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 225 D C 2.062 178.145 176.300 -0.361 0.000 1.003 225 D CA 2.167 56.084 54.000 -0.139 0.000 0.867 225 D CB -0.515 40.185 40.800 -0.167 0.000 0.926 225 D HN 0.656 nan 8.370 nan 0.000 0.450 226 Y N -0.747 119.433 120.300 -0.199 0.000 2.263 226 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 226 Y C 2.268 178.299 175.900 0.218 0.000 1.130 226 Y CA -0.079 58.048 58.100 0.045 0.000 1.179 226 Y CB -1.256 37.405 38.460 0.334 0.000 0.998 226 Y HN 0.128 nan 8.280 nan 0.000 0.532 227 Y N -0.655 119.752 120.300 0.178 0.000 2.181 227 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 227 Y C 2.099 177.940 175.900 -0.098 0.000 1.146 227 Y CA 1.540 59.479 58.100 -0.268 0.000 1.164 227 Y CB -0.847 37.327 38.460 -0.476 0.000 0.982 227 Y HN 0.090 nan 8.280 nan 0.000 0.515 228 Y N -1.084 119.268 120.300 0.088 0.000 2.242 228 Y HA -0.241 4.309 4.550 -0.000 0.000 0.291 228 Y C 2.154 178.120 175.900 0.111 0.000 1.137 228 Y CA 1.256 59.365 58.100 0.014 0.000 1.181 228 Y CB -0.536 37.950 38.460 0.042 0.000 0.989 228 Y HN 0.106 nan 8.280 nan 0.000 0.527 229 F N -2.283 117.831 119.950 0.272 0.000 2.373 229 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 229 F C 1.967 177.890 175.800 0.205 0.000 1.080 229 F CA 0.367 58.489 58.000 0.203 0.000 1.417 229 F CB -0.246 38.870 39.000 0.193 0.000 1.070 229 F HN 0.294 nan 8.300 nan 0.000 0.546 230 W N 1.063 122.412 121.300 0.082 0.000 2.588 230 W HA 0.014 4.674 4.660 -0.000 0.000 0.277 230 W C 1.977 178.401 176.519 -0.157 0.000 1.221 230 W CA 0.695 58.003 57.345 -0.061 0.000 1.355 230 W CB -0.073 29.255 29.460 -0.220 0.000 1.083 230 W HN -0.370 nan 8.180 nan 0.000 0.581 231 K N 0.626 120.790 120.400 -0.393 0.000 2.063 231 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 231 K C 1.814 178.285 176.600 -0.215 0.000 1.039 231 K CA 1.596 57.577 56.287 -0.510 0.000 0.957 231 K CB -0.940 31.253 32.500 -0.512 0.000 0.764 231 K HN 0.210 nan 8.250 nan 0.000 0.447 232 E N 0.869 121.050 120.200 -0.031 0.000 2.085 232 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 232 E C 1.106 177.710 176.600 0.006 0.000 0.994 232 E CA 1.251 57.658 56.400 0.013 0.000 0.801 232 E CB 0.073 29.817 29.700 0.073 0.000 0.743 232 E HN 0.234 nan 8.360 nan 0.000 0.453 233 D N -1.880 118.551 120.400 0.053 0.000 2.417 233 D HA 0.073 4.713 4.640 -0.000 0.000 0.207 233 D C 0.991 177.316 176.300 0.042 0.000 1.075 233 D CA 0.732 54.768 54.000 0.059 0.000 0.851 233 D CB 1.164 42.030 40.800 0.111 0.000 0.976 233 D HN 0.260 nan 8.370 nan 0.000 0.505 234 G N 1.558 110.363 108.800 0.009 0.000 2.166 234 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 234 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 234 G C 0.358 175.350 174.900 0.153 0.000 0.986 234 G CA 0.012 45.115 45.100 0.005 0.000 0.683 234 G HN 0.277 nan 8.290 nan 0.000 0.527 235 I N 0.879 121.593 120.570 0.239 0.000 2.352 235 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 235 I C 1.205 177.581 176.117 0.432 0.000 1.036 235 I CA -0.213 61.258 61.300 0.286 0.000 1.336 235 I CB 0.785 38.958 38.000 0.287 0.000 1.407 235 I HN 0.230 nan 8.210 nan 0.000 0.497 236 E N 4.000 124.395 120.200 0.324 0.000 2.042 236 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 236 E C 1.545 178.204 176.600 0.098 0.000 0.974 236 E CA 0.550 57.098 56.400 0.247 0.000 0.806 236 E CB 0.224 30.024 29.700 0.167 0.000 0.769 236 E HN 0.691 nan 8.360 nan 0.000 0.451 237 E N 0.617 120.803 120.200 -0.023 0.000 2.241 237 E HA -0.328 4.022 4.350 -0.000 0.000 0.244 237 E C 1.899 178.392 176.600 -0.178 0.000 1.070 237 E CA 2.238 58.509 56.400 -0.214 0.000 0.998 237 E CB -0.377 29.027 29.700 -0.493 0.000 0.879 237 E HN 0.299 nan 8.360 nan 0.000 0.501 238 Y N -0.906 119.406 120.300 0.020 0.000 2.097 238 Y HA -0.205 4.344 4.550 -0.000 0.000 0.282 238 Y C 2.285 178.287 175.900 0.171 0.000 1.152 238 Y CA 1.445 59.497 58.100 -0.079 0.000 1.136 238 Y CB -0.606 37.608 38.460 -0.410 0.000 0.975 238 Y HN 0.269 nan 8.280 nan 0.000 0.498 239 F N 1.008 121.126 119.950 0.280 0.000 2.546 239 F HA -0.068 4.458 4.527 -0.000 0.000 0.298 239 F C 2.376 178.219 175.800 0.071 0.000 1.120 239 F CA 0.854 58.991 58.000 0.229 0.000 1.456 239 F CB -0.249 38.831 39.000 0.134 0.000 1.088 239 F HN -0.117 nan 8.300 nan 0.000 0.572 240 R N 0.506 120.948 120.500 -0.098 0.000 2.055 240 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 240 R C 1.955 178.202 176.300 -0.087 0.000 1.135 240 R CA 0.860 56.850 56.100 -0.184 0.000 0.959 240 R CB -0.160 30.014 30.300 -0.210 0.000 0.854 240 R HN 0.013 nan 8.270 nan 0.000 0.431 241 K N 0.688 121.075 120.400 -0.022 0.000 2.442 241 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 241 K C 1.676 178.329 176.600 0.089 0.000 1.044 241 K CA 0.965 57.276 56.287 0.041 0.000 0.948 241 K CB -0.060 32.476 32.500 0.060 0.000 0.762 241 K HN 0.298 nan 8.250 nan 0.000 0.472 242 A N 1.248 124.106 122.820 0.062 0.000 1.897 242 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 242 A C 1.274 178.810 177.584 -0.080 0.000 1.181 242 A CA 0.513 52.556 52.037 0.011 0.000 0.620 242 A CB -0.082 18.902 19.000 -0.028 0.000 0.821 242 A HN 0.171 nan 8.150 nan 0.000 0.443 243 I N 0.757 121.243 120.570 -0.140 0.000 2.396 243 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 243 I C -0.527 175.609 176.117 0.030 0.000 0.999 243 I CA -0.665 60.556 61.300 -0.131 0.000 1.310 243 I CB 1.210 39.019 38.000 -0.318 0.000 1.404 243 I HN 0.232 nan 8.210 nan 0.000 0.496 244 Q N 6.555 126.358 119.800 0.004 0.000 2.256 244 Q HA 0.406 4.746 4.340 -0.000 0.000 0.257 244 Q C -2.413 173.625 176.000 0.063 0.000 0.936 244 Q CA -2.089 53.778 55.803 0.107 0.000 0.903 244 Q CB 1.580 30.436 28.738 0.196 0.000 1.263 244 Q HN 0.320 nan 8.270 nan 0.000 0.440 245 P HA 0.025 nan 4.420 nan 0.000 0.276 245 P C 0.753 178.096 177.300 0.070 0.000 1.235 245 P CA 0.004 63.173 63.100 0.114 0.000 0.772 245 P CB 0.452 32.273 31.700 0.201 0.000 0.871 246 M N 1.252 120.869 119.600 0.028 0.000 2.327 246 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 246 M C 0.929 177.196 176.300 -0.054 0.000 1.079 246 M CA 1.966 57.245 55.300 -0.034 0.000 1.056 246 M CB -1.277 31.245 32.600 -0.131 0.000 1.387 246 M HN 0.120 nan 8.290 nan 0.000 0.423 247 E N 1.433 121.618 120.200 -0.025 0.000 2.160 247 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 247 E C 1.871 178.440 176.600 -0.052 0.000 0.991 247 E CA 1.307 57.684 56.400 -0.039 0.000 0.810 247 E CB -0.312 29.392 29.700 0.007 0.000 0.742 247 E HN 0.651 nan 8.360 nan 0.000 0.466 248 K N -0.426 119.956 120.400 -0.031 0.000 2.486 248 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 248 K C 1.432 177.877 176.600 -0.259 0.000 1.033 248 K CA 0.609 56.822 56.287 -0.123 0.000 1.004 248 K CB 0.121 32.569 32.500 -0.087 0.000 0.798 248 K HN 0.123 nan 8.250 nan 0.000 0.495 249 A N 0.297 123.075 122.820 -0.070 0.000 2.178 249 A HA 0.013 4.333 4.320 -0.000 0.000 0.211 249 A C 1.566 179.162 177.584 0.020 0.000 1.157 249 A CA 0.773 52.824 52.037 0.024 0.000 0.780 249 A CB 0.134 19.220 19.000 0.143 0.000 0.828 249 A HN 0.211 nan 8.150 nan 0.000 0.476 250 V N -4.091 115.772 119.914 -0.086 0.000 3.528 250 V HA 0.195 4.315 4.120 -0.000 0.000 0.294 250 V C 1.406 177.355 176.094 -0.242 0.000 1.404 250 V CA 0.780 62.960 62.300 -0.200 0.000 1.065 250 V CB -0.064 31.632 31.823 -0.211 0.000 0.904 250 V HN 0.456 nan 8.190 nan 0.000 0.435 251 E N 2.185 122.313 120.200 -0.120 0.000 2.187 251 E HA -0.328 4.021 4.350 -0.000 0.000 0.199 251 E C 2.082 178.626 176.600 -0.093 0.000 1.004 251 E CA 2.193 58.536 56.400 -0.095 0.000 0.813 251 E CB -0.214 29.430 29.700 -0.093 0.000 0.736 251 E HN 1.004 nan 8.360 nan 0.000 0.468 252 H N -0.485 118.493 119.070 -0.153 0.000 2.502 252 H HA 0.066 4.622 4.556 -0.000 0.000 0.283 252 H C 0.993 176.240 175.328 -0.135 0.000 1.015 252 H CA 0.098 56.063 56.048 -0.138 0.000 1.298 252 H CB -0.556 29.127 29.762 -0.132 0.000 1.411 252 H HN 0.085 nan 8.280 nan 0.000 0.556 253 L N 2.452 123.281 121.223 -0.657 0.000 2.436 253 L HA 0.232 4.572 4.340 -0.000 0.000 0.265 253 L C -2.096 174.589 176.870 -0.309 0.000 1.168 253 L CA -2.026 52.532 54.840 -0.469 0.000 0.815 253 L CB 0.553 42.330 42.059 -0.471 0.000 1.109 253 L HN 0.065 nan 8.230 nan 0.000 0.462 254 P HA 0.195 nan 4.420 nan 0.000 0.282 254 P C -1.288 175.955 177.300 -0.096 0.000 1.262 254 P CA -0.276 62.693 63.100 -0.218 0.000 0.773 254 P CB 0.548 32.176 31.700 -0.121 0.000 0.879 255 K N 1.525 121.967 120.400 0.071 0.000 2.123 255 K HA 0.633 4.953 4.320 -0.000 0.000 0.248 255 K C -0.469 176.023 176.600 -0.179 0.000 0.969 255 K CA -1.157 54.996 56.287 -0.222 0.000 0.882 255 K CB 1.718 33.807 32.500 -0.685 0.000 1.080 255 K HN 0.233 nan 8.250 nan 0.000 0.441 256 V N -1.649 118.094 119.914 -0.284 0.000 2.483 256 V HA 0.444 4.564 4.120 -0.000 0.000 0.297 256 V C -0.862 175.167 176.094 -0.109 0.000 1.027 256 V CA -1.060 61.212 62.300 -0.046 0.000 0.855 256 V CB 0.840 32.678 31.823 0.024 0.000 0.995 256 V HN 0.703 nan 8.190 nan 0.000 0.424 257 W N 5.375 126.655 121.300 -0.034 0.000 2.287 257 W HA 0.664 5.324 4.660 -0.000 0.000 0.313 257 W C -0.031 176.474 176.519 -0.023 0.000 1.267 257 W CA -0.484 56.845 57.345 -0.027 0.000 1.201 257 W CB 1.709 31.149 29.460 -0.033 0.000 1.196 257 W HN 0.794 nan 8.180 nan 0.000 0.536 258 I N 0.716 121.372 120.570 0.143 0.000 2.530 258 I HA 0.485 4.655 4.170 -0.000 0.000 0.297 258 I C -0.010 176.150 176.117 0.072 0.000 1.011 258 I CA -1.271 60.074 61.300 0.075 0.000 1.107 258 I CB 1.815 39.816 38.000 0.003 0.000 1.285 258 I HN 0.345 nan 8.210 nan 0.000 0.436 259 K N 3.033 123.474 120.400 0.068 0.000 2.219 259 K HA 0.173 4.493 4.320 -0.000 0.000 0.258 259 K C -0.127 176.515 176.600 0.070 0.000 1.008 259 K CA -0.267 56.069 56.287 0.082 0.000 0.928 259 K CB 0.752 33.300 32.500 0.079 0.000 0.983 259 K HN 0.595 nan 8.250 nan 0.000 0.484 260 D N 1.036 121.516 120.400 0.134 0.000 2.133 260 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 260 D C 1.826 178.197 176.300 0.118 0.000 1.001 260 D CA 1.692 55.807 54.000 0.192 0.000 0.844 260 D CB -0.284 40.768 40.800 0.420 0.000 0.944 260 D HN 0.666 nan 8.370 nan 0.000 0.447 261 S N -0.420 115.348 115.700 0.113 0.000 2.356 261 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 261 S C 2.030 176.681 174.600 0.084 0.000 1.032 261 S CA 1.643 59.903 58.200 0.100 0.000 1.005 261 S CB -0.266 62.997 63.200 0.105 0.000 0.867 261 S HN 0.296 nan 8.310 nan 0.000 0.449 262 A N 0.967 123.811 122.820 0.039 0.000 1.908 262 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 262 A C 2.278 179.830 177.584 -0.053 0.000 1.181 262 A CA 1.891 53.922 52.037 -0.010 0.000 0.627 262 A CB -1.176 17.814 19.000 -0.017 0.000 0.818 262 A HN 0.451 nan 8.150 nan 0.000 0.445 263 V N 0.022 119.872 119.914 -0.107 0.000 2.220 263 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 263 V C 3.056 179.094 176.094 -0.094 0.000 1.056 263 V CA 2.386 64.551 62.300 -0.224 0.000 1.016 263 V CB -1.615 29.820 31.823 -0.646 0.000 0.639 263 V HN 0.664 nan 8.190 nan 0.000 0.446 264 A N -0.097 122.744 122.820 0.035 0.000 1.940 264 A HA -0.279 4.040 4.320 -0.000 0.000 0.221 264 A C 2.384 180.119 177.584 0.251 0.000 1.190 264 A CA 3.071 55.253 52.037 0.243 0.000 0.647 264 A CB -0.984 18.212 19.000 0.327 0.000 0.821 264 A HN 0.714 nan 8.150 nan 0.000 0.457 265 A N -0.240 122.615 122.820 0.058 0.000 1.832 265 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 265 A C 2.347 179.835 177.584 -0.161 0.000 1.200 265 A CA 2.610 54.510 52.037 -0.228 0.000 0.610 265 A CB -1.494 17.282 19.000 -0.372 0.000 0.842 265 A HN 1.241 nan 8.150 nan 0.000 0.444 266 V N -2.021 117.812 119.914 -0.135 0.000 2.439 266 V HA -0.271 3.849 4.120 -0.000 0.000 0.253 266 V C 2.150 178.168 176.094 -0.127 0.000 1.074 266 V CA 2.850 65.072 62.300 -0.130 0.000 1.076 266 V CB -2.136 29.617 31.823 -0.116 0.000 0.664 266 V HN 0.461 nan 8.190 nan 0.000 0.461 267 T N 0.574 115.057 114.554 -0.118 0.000 2.624 267 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 267 T C 1.643 176.197 174.700 -0.243 0.000 1.041 267 T CA 2.757 64.743 62.100 -0.191 0.000 1.159 267 T CB -0.554 68.186 68.868 -0.213 0.000 0.863 267 T HN 0.815 nan 8.240 nan 0.000 0.434 268 H N -0.389 118.622 119.070 -0.099 0.000 2.555 268 H HA 0.351 4.907 4.556 -0.000 0.000 0.269 268 H C 1.543 176.800 175.328 -0.118 0.000 0.988 268 H CA 0.690 56.686 56.048 -0.086 0.000 1.178 268 H CB 0.070 29.791 29.762 -0.069 0.000 1.373 268 H HN 0.518 nan 8.280 nan 0.000 0.588 269 G N -0.753 108.007 108.800 -0.067 0.000 2.147 269 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.128 269 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.128 269 G C 0.083 174.914 174.900 -0.115 0.000 1.026 269 G CA -0.264 44.784 45.100 -0.086 0.000 0.693 269 G HN 0.581 nan 8.290 nan 0.000 0.499 270 A N 0.569 123.294 122.820 -0.159 0.000 2.362 270 A HA 0.587 4.907 4.320 -0.000 0.000 0.276 270 A C 0.133 177.636 177.584 -0.135 0.000 1.153 270 A CA -0.211 51.715 52.037 -0.185 0.000 0.813 270 A CB 0.426 19.255 19.000 -0.285 0.000 1.081 270 A HN 0.198 nan 8.150 nan 0.000 0.507 271 D N 1.368 121.702 120.400 -0.110 0.000 2.389 271 D HA 0.237 4.877 4.640 -0.000 0.000 0.247 271 D C -0.033 176.215 176.300 -0.086 0.000 1.128 271 D CA 0.231 54.179 54.000 -0.086 0.000 0.884 271 D CB 1.043 41.803 40.800 -0.067 0.000 1.194 271 D HN 0.447 nan 8.370 nan 0.000 0.441 272 L N 2.102 123.280 121.223 -0.074 0.000 2.361 272 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 272 L C -0.231 176.611 176.870 -0.046 0.000 1.113 272 L CA -0.153 54.649 54.840 -0.065 0.000 0.849 272 L CB 0.387 42.411 42.059 -0.057 0.000 1.155 272 L HN 0.365 nan 8.230 nan 0.000 0.452 273 A N 4.344 127.138 122.820 -0.042 0.000 2.279 273 A HA 0.482 4.802 4.320 -0.000 0.000 0.303 273 A C 1.238 178.815 177.584 -0.013 0.000 1.108 273 A CA -0.255 51.766 52.037 -0.027 0.000 0.830 273 A CB 0.911 19.894 19.000 -0.028 0.000 1.106 273 A HN 0.771 nan 8.150 nan 0.000 0.493 274 V N 0.966 120.877 119.914 -0.006 0.000 2.313 274 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 274 V C -0.882 175.218 176.094 0.010 0.000 1.070 274 V CA 2.518 64.820 62.300 0.004 0.000 1.057 274 V CB -1.638 30.188 31.823 0.005 0.000 0.653 274 V HN 0.845 nan 8.190 nan 0.000 0.450 275 P HA 0.185 nan 4.420 nan 0.000 0.244 275 P C 0.899 178.211 177.300 0.021 0.000 1.632 275 P CA 0.965 64.075 63.100 0.017 0.000 0.944 275 P CB -0.106 31.605 31.700 0.017 0.000 1.569 276 G N -0.303 108.507 108.800 0.017 0.000 2.762 276 G HA2 0.101 4.060 3.960 -0.000 0.000 0.209 276 G HA3 0.101 4.060 3.960 -0.000 0.000 0.209 276 G C 0.369 175.290 174.900 0.034 0.000 1.134 276 G CA 0.013 45.125 45.100 0.020 0.000 0.781 276 G HN 0.162 nan 8.290 nan 0.000 0.528 277 I N 1.690 122.281 120.570 0.036 0.000 2.618 277 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 277 I C 1.287 177.441 176.117 0.062 0.000 1.146 277 I CA 0.086 61.420 61.300 0.057 0.000 1.425 277 I CB 1.761 39.792 38.000 0.053 0.000 1.383 277 I HN 0.091 nan 8.210 nan 0.000 0.562 278 A N 6.710 129.584 122.820 0.089 0.000 1.969 278 A HA 0.313 4.633 4.320 -0.000 0.000 0.205 278 A C 0.729 178.333 177.584 0.034 0.000 1.364 278 A CA 0.453 52.528 52.037 0.063 0.000 0.756 278 A CB 0.229 19.276 19.000 0.078 0.000 0.988 278 A HN 0.598 nan 8.150 nan 0.000 0.490 279 K N -1.015 119.436 120.400 0.086 0.000 2.340 279 K HA 0.763 5.083 4.320 -0.000 0.000 0.244 279 K C -1.625 175.111 176.600 0.226 0.000 0.973 279 K CA -0.509 55.775 56.287 -0.005 0.000 0.828 279 K CB 2.401 34.656 32.500 -0.409 0.000 1.226 279 K HN 0.264 nan 8.250 nan 0.000 0.437 280 L N 0.170 121.467 121.223 0.123 0.000 2.409 280 L HA 0.458 4.798 4.340 -0.000 0.000 0.255 280 L C -1.455 175.505 176.870 0.150 0.000 1.027 280 L CA -0.607 54.352 54.840 0.198 0.000 0.834 280 L CB 2.353 44.478 42.059 0.109 0.000 1.426 280 L HN 0.681 nan 8.230 nan 0.000 0.411 281 H N 0.642 119.850 119.070 0.230 0.000 2.499 281 H HA 0.717 5.273 4.556 -0.000 0.000 0.340 281 H C -0.036 175.343 175.328 0.085 0.000 1.148 281 H CA -0.039 56.110 56.048 0.169 0.000 1.215 281 H CB 1.904 31.762 29.762 0.159 0.000 1.529 281 H HN 0.829 nan 8.280 nan 0.000 0.510 282 A N 1.328 124.288 122.820 0.233 0.000 2.455 282 A HA 0.353 4.673 4.320 -0.000 0.000 0.244 282 A C 1.297 178.934 177.584 0.089 0.000 1.099 282 A CA 0.250 52.361 52.037 0.122 0.000 0.786 282 A CB -0.833 18.223 19.000 0.094 0.000 1.051 282 A HN 1.171 nan 8.150 nan 0.000 0.508 283 G N -0.485 108.348 108.800 0.055 0.000 2.379 283 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.297 283 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.297 283 G C 0.076 174.992 174.900 0.027 0.000 1.004 283 G CA 0.703 45.824 45.100 0.034 0.000 0.921 283 G HN 0.755 nan 8.290 nan 0.000 0.511 284 I N -1.096 119.496 120.570 0.036 0.000 2.581 284 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 284 I C 0.670 176.797 176.117 0.017 0.000 1.047 284 I CA -0.198 61.117 61.300 0.024 0.000 1.374 284 I CB 1.312 39.332 38.000 0.033 0.000 1.423 284 I HN 0.031 nan 8.210 nan 0.000 0.549 285 K N 2.861 123.267 120.400 0.009 0.000 2.261 285 K HA 0.417 4.737 4.320 -0.000 0.000 0.242 285 K C -0.453 176.149 176.600 0.004 0.000 1.083 285 K CA -0.929 55.362 56.287 0.008 0.000 0.880 285 K CB 0.997 33.501 32.500 0.008 0.000 1.353 285 K HN 0.359 nan 8.250 nan 0.000 0.486 286 R N 0.684 121.186 120.500 0.003 0.000 2.404 286 R HA 0.173 4.513 4.340 -0.000 0.000 0.315 286 R C -0.068 176.231 176.300 -0.001 0.000 1.032 286 R CA 1.408 57.508 56.100 0.000 0.000 0.992 286 R CB -0.547 29.753 30.300 0.001 0.000 0.959 286 R HN 0.801 nan 8.270 nan 0.000 0.428 287 G N 3.697 112.494 108.800 -0.005 0.000 2.137 287 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.237 287 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.237 287 G C -0.772 174.124 174.900 -0.006 0.000 1.002 287 G CA 0.211 45.308 45.100 -0.006 0.000 0.702 287 G HN 0.678 nan 8.290 nan 0.000 0.515 288 D N -0.301 120.094 120.400 -0.008 0.000 2.175 288 D HA 0.556 5.196 4.640 -0.000 0.000 0.248 288 D C 0.619 176.906 176.300 -0.021 0.000 1.047 288 D CA -0.686 53.307 54.000 -0.012 0.000 0.883 288 D CB 1.463 42.255 40.800 -0.012 0.000 1.180 288 D HN 0.128 nan 8.370 nan 0.000 0.438 289 L N 2.113 123.320 121.223 -0.026 0.000 2.485 289 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 289 L C -0.461 176.371 176.870 -0.063 0.000 1.207 289 L CA 0.221 55.037 54.840 -0.039 0.000 0.855 289 L CB 0.609 42.646 42.059 -0.036 0.000 1.114 289 L HN 0.298 nan 8.230 nan 0.000 0.485 290 V N 1.223 121.096 119.914 -0.069 0.000 3.049 290 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 290 V C -0.512 175.516 176.094 -0.109 0.000 1.148 290 V CA -0.848 61.399 62.300 -0.089 0.000 0.990 290 V CB 1.358 33.142 31.823 -0.064 0.000 1.039 290 V HN 0.954 nan 8.190 nan 0.000 0.430 291 A N 3.897 126.624 122.820 -0.155 0.000 2.256 291 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 291 A C -0.305 177.145 177.584 -0.224 0.000 1.318 291 A CA -0.534 51.395 52.037 -0.180 0.000 0.894 291 A CB 0.090 18.954 19.000 -0.227 0.000 1.165 291 A HN 0.858 nan 8.150 nan 0.000 0.525 292 I N 3.985 124.456 120.570 -0.164 0.000 2.471 292 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 292 I C -0.083 175.910 176.117 -0.207 0.000 1.079 292 I CA 0.407 61.605 61.300 -0.169 0.000 1.398 292 I CB 0.547 38.480 38.000 -0.112 0.000 1.403 292 I HN 0.524 nan 8.210 nan 0.000 0.530 293 M N 4.893 124.329 119.600 -0.274 0.000 2.572 293 M HA 0.381 4.861 4.480 -0.000 0.000 0.299 293 M C -0.010 176.231 176.300 -0.099 0.000 1.205 293 M CA -0.748 54.386 55.300 -0.277 0.000 0.876 293 M CB 1.887 34.100 32.600 -0.646 0.000 1.728 293 M HN 0.561 nan 8.290 nan 0.000 0.458 294 T N -1.249 113.310 114.554 0.009 0.000 2.847 294 T HA 0.447 4.797 4.350 -0.000 0.000 0.279 294 T C 1.046 175.902 174.700 0.260 0.000 0.984 294 T CA -0.849 61.315 62.100 0.108 0.000 0.988 294 T CB 0.953 69.910 68.868 0.149 0.000 1.040 294 T HN 0.476 nan 8.240 nan 0.000 0.528 295 L N 0.302 121.676 121.223 0.252 0.000 2.549 295 L HA 0.085 4.425 4.340 -0.000 0.000 0.229 295 L C 2.105 179.099 176.870 0.207 0.000 1.158 295 L CA 1.465 56.452 54.840 0.244 0.000 0.842 295 L CB -1.252 40.898 42.059 0.150 0.000 0.952 295 L HN 0.797 nan 8.230 nan 0.000 0.452 296 K N -0.557 119.973 120.400 0.217 0.000 2.444 296 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 296 K C -0.061 176.656 176.600 0.195 0.000 1.024 296 K CA -0.128 56.269 56.287 0.184 0.000 1.077 296 K CB 0.357 32.973 32.500 0.194 0.000 0.833 296 K HN 0.127 nan 8.250 nan 0.000 0.517 297 D N 1.963 122.505 120.400 0.236 0.000 2.907 297 D HA -0.134 4.506 4.640 -0.000 0.000 0.226 297 D C -0.554 175.826 176.300 0.133 0.000 1.141 297 D CA 1.011 55.143 54.000 0.220 0.000 0.779 297 D CB -0.664 40.282 40.800 0.243 0.000 1.095 297 D HN 0.591 nan 8.370 nan 0.000 0.430 298 E N 0.266 120.550 120.200 0.140 0.000 2.242 298 E HA 0.409 4.758 4.350 -0.000 0.000 0.275 298 E C 0.116 176.734 176.600 0.030 0.000 1.002 298 E CA -0.923 55.554 56.400 0.128 0.000 0.841 298 E CB 2.060 31.923 29.700 0.271 0.000 1.109 298 E HN 0.091 nan 8.360 nan 0.000 0.394 299 L N 3.685 124.895 121.223 -0.022 0.000 2.418 299 L HA -0.001 4.339 4.340 -0.000 0.000 0.274 299 L C 0.247 177.086 176.870 -0.053 0.000 1.135 299 L CA 0.318 55.115 54.840 -0.072 0.000 0.870 299 L CB 1.063 43.057 42.059 -0.109 0.000 1.154 299 L HN 0.623 nan 8.230 nan 0.000 0.462 300 V N 4.665 124.544 119.914 -0.059 0.000 2.403 300 V HA 0.562 4.682 4.120 -0.000 0.000 0.239 300 V C 0.877 176.950 176.094 -0.035 0.000 1.041 300 V CA 0.876 63.137 62.300 -0.064 0.000 1.051 300 V CB -0.814 30.950 31.823 -0.097 0.000 0.704 300 V HN 0.951 nan 8.190 nan 0.000 0.472 301 A N -0.800 122.006 122.820 -0.023 0.000 2.536 301 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 301 A C -2.278 175.313 177.584 0.011 0.000 1.119 301 A CA -0.378 51.656 52.037 -0.005 0.000 0.654 301 A CB 1.193 20.137 19.000 -0.093 0.000 1.291 301 A HN 0.083 nan 8.150 nan 0.000 0.439 302 L N -0.063 121.165 121.223 0.009 0.000 2.354 302 L HA 0.885 5.225 4.340 -0.000 0.000 0.269 302 L C 0.649 177.499 176.870 -0.033 0.000 1.005 302 L CA 0.569 55.414 54.840 0.008 0.000 0.819 302 L CB 1.830 43.939 42.059 0.083 0.000 1.311 302 L HN 1.380 nan 8.230 nan 0.000 0.423 303 G N 1.177 109.955 108.800 -0.038 0.000 2.645 303 G HA2 0.499 4.459 3.960 -0.000 0.000 0.292 303 G HA3 0.499 4.459 3.960 -0.000 0.000 0.292 303 G C -1.602 173.278 174.900 -0.034 0.000 1.415 303 G CA -0.754 44.322 45.100 -0.041 0.000 0.785 303 G HN 0.306 nan 8.290 nan 0.000 0.483 304 K N 0.409 120.791 120.400 -0.030 0.000 2.213 304 K HA 0.606 4.926 4.320 -0.000 0.000 0.270 304 K C 0.132 176.718 176.600 -0.024 0.000 1.002 304 K CA -0.382 55.891 56.287 -0.024 0.000 0.868 304 K CB 2.062 34.551 32.500 -0.019 0.000 1.093 304 K HN 0.643 nan 8.250 nan 0.000 0.454 305 A N 3.816 126.624 122.820 -0.020 0.000 2.488 305 A HA 0.092 4.412 4.320 -0.000 0.000 0.249 305 A C 0.595 178.172 177.584 -0.012 0.000 1.083 305 A CA 0.042 52.070 52.037 -0.015 0.000 0.768 305 A CB 0.109 19.104 19.000 -0.008 0.000 1.017 305 A HN 0.694 nan 8.150 nan 0.000 0.496 306 M N 1.947 121.540 119.600 -0.012 0.000 2.475 306 M HA 0.362 4.842 4.480 -0.000 0.000 0.261 306 M C -0.173 176.124 176.300 -0.005 0.000 1.177 306 M CA 0.661 55.955 55.300 -0.010 0.000 0.979 306 M CB -0.956 31.635 32.600 -0.014 0.000 1.482 306 M HN 0.804 nan 8.290 nan 0.000 0.484 307 M N 0.250 119.849 119.600 -0.002 0.000 2.346 307 M HA 0.185 4.665 4.480 -0.000 0.000 0.287 307 M C -0.250 176.055 176.300 0.007 0.000 1.100 307 M CA -0.191 55.111 55.300 0.002 0.000 0.950 307 M CB 1.717 34.318 32.600 0.002 0.000 1.815 307 M HN 0.232 nan 8.290 nan 0.000 0.497 308 T N 0.829 115.389 114.554 0.010 0.000 2.766 308 T HA 0.314 4.664 4.350 -0.000 0.000 0.295 308 T C 0.937 175.650 174.700 0.022 0.000 1.024 308 T CA 0.136 62.245 62.100 0.015 0.000 1.018 308 T CB 1.071 69.947 68.868 0.014 0.000 1.002 308 T HN 0.696 nan 8.240 nan 0.000 0.532 309 S N 0.375 116.093 115.700 0.029 0.000 2.377 309 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 309 S C 2.103 176.723 174.600 0.033 0.000 1.042 309 S CA 1.894 60.119 58.200 0.041 0.000 1.086 309 S CB -0.771 62.458 63.200 0.049 0.000 0.995 309 S HN 0.859 nan 8.310 nan 0.000 0.428 310 Q N 0.989 120.805 119.800 0.026 0.000 2.061 310 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 310 Q C 1.982 177.993 176.000 0.017 0.000 0.984 310 Q CA 1.821 57.636 55.803 0.021 0.000 0.846 310 Q CB -0.361 28.387 28.738 0.017 0.000 0.902 310 Q HN 0.574 nan 8.270 nan 0.000 0.421 311 E N -0.609 119.600 120.200 0.015 0.000 2.114 311 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 311 E C 1.945 178.552 176.600 0.013 0.000 1.008 311 E CA 1.635 58.043 56.400 0.012 0.000 0.810 311 E CB -0.206 29.500 29.700 0.010 0.000 0.739 311 E HN 0.459 nan 8.360 nan 0.000 0.456 312 M N -0.171 119.439 119.600 0.017 0.000 2.229 312 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 312 M C 2.269 178.580 176.300 0.020 0.000 1.063 312 M CA 0.750 56.061 55.300 0.019 0.000 1.114 312 M CB 0.019 32.635 32.600 0.026 0.000 1.387 312 M HN 0.124 nan 8.290 nan 0.000 0.420 313 L N 0.193 121.429 121.223 0.020 0.000 2.131 313 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 313 L C 2.226 179.103 176.870 0.012 0.000 1.087 313 L CA 1.682 56.533 54.840 0.017 0.000 0.767 313 L CB -0.344 41.725 42.059 0.017 0.000 0.917 313 L HN 0.119 nan 8.230 nan 0.000 0.441 314 E N 0.096 120.303 120.200 0.011 0.000 2.216 314 E HA -0.055 4.294 4.350 -0.000 0.000 0.192 314 E C 0.706 177.311 176.600 0.008 0.000 0.988 314 E CA 0.529 56.934 56.400 0.008 0.000 0.834 314 E CB 0.095 29.799 29.700 0.008 0.000 0.772 314 E HN 0.494 nan 8.360 nan 0.000 0.479 315 K N 0.001 120.406 120.400 0.009 0.000 2.148 315 K HA 0.237 4.557 4.320 -0.000 0.000 0.239 315 K C 0.723 177.329 176.600 0.008 0.000 1.018 315 K CA 0.189 56.481 56.287 0.008 0.000 0.923 315 K CB 1.070 33.574 32.500 0.007 0.000 1.117 315 K HN -0.050 nan 8.250 nan 0.000 0.477 316 T N -2.490 112.069 114.554 0.007 0.000 3.328 316 T HA 0.182 4.532 4.350 -0.000 0.000 0.305 316 T C -0.215 174.489 174.700 0.006 0.000 0.939 316 T CA -0.478 61.627 62.100 0.008 0.000 0.950 316 T CB 0.134 69.007 68.868 0.010 0.000 1.182 316 T HN 0.318 nan 8.240 nan 0.000 0.545 317 K N 1.266 121.669 120.400 0.004 0.000 2.376 317 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 317 K C 0.432 177.032 176.600 -0.000 0.000 0.939 317 K CA 0.178 56.467 56.287 0.003 0.000 0.809 317 K CB 1.173 33.675 32.500 0.003 0.000 1.121 317 K HN 0.412 nan 8.250 nan 0.000 0.425 318 G N 2.671 111.469 108.800 -0.003 0.000 2.512 318 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.210 318 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.210 318 G C -0.982 173.912 174.900 -0.010 0.000 1.295 318 G CA -0.283 44.813 45.100 -0.007 0.000 0.934 318 G HN 0.756 nan 8.290 nan 0.000 0.554 319 I N -2.590 117.972 120.570 -0.013 0.000 2.509 319 I HA 0.896 5.066 4.170 -0.000 0.000 0.293 319 I C 1.001 177.109 176.117 -0.015 0.000 1.020 319 I CA 0.014 61.303 61.300 -0.018 0.000 1.088 319 I CB 1.431 39.415 38.000 -0.027 0.000 1.267 319 I HN 1.401 nan 8.210 nan 0.000 0.430 320 A N 4.678 127.489 122.820 -0.015 0.000 1.835 320 A HA 0.373 4.693 4.320 -0.000 0.000 0.213 320 A C 0.950 178.524 177.584 -0.016 0.000 1.210 320 A CA 1.620 53.650 52.037 -0.011 0.000 0.605 320 A CB -0.433 18.564 19.000 -0.006 0.000 0.860 320 A HN 1.290 nan 8.150 nan 0.000 0.447 321 V N -1.182 118.716 119.914 -0.026 0.000 2.588 321 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 321 V C -1.097 174.973 176.094 -0.040 0.000 1.042 321 V CA -0.863 61.418 62.300 -0.032 0.000 0.877 321 V CB 1.319 33.119 31.823 -0.037 0.000 0.996 321 V HN 0.367 nan 8.190 nan 0.000 0.425 322 D N 3.506 123.883 120.400 -0.037 0.000 2.425 322 D HA 0.305 4.945 4.640 -0.000 0.000 0.247 322 D C -0.118 176.151 176.300 -0.052 0.000 1.147 322 D CA 0.224 54.198 54.000 -0.043 0.000 0.879 322 D CB 1.542 42.319 40.800 -0.037 0.000 1.179 322 D HN 0.610 nan 8.370 nan 0.000 0.456 323 V N 4.234 124.110 119.914 -0.063 0.000 2.546 323 V HA 0.189 4.309 4.120 -0.000 0.000 0.284 323 V C 1.029 177.078 176.094 -0.076 0.000 1.050 323 V CA 0.254 62.509 62.300 -0.075 0.000 0.981 323 V CB 1.299 33.067 31.823 -0.091 0.000 0.990 323 V HN 0.826 nan 8.190 nan 0.000 0.474 324 E N 3.386 123.538 120.200 -0.080 0.000 2.467 324 E HA 0.299 4.649 4.350 -0.000 0.000 0.213 324 E C -0.218 176.315 176.600 -0.112 0.000 0.823 324 E CA -0.410 55.943 56.400 -0.079 0.000 1.233 324 E CB 0.847 30.515 29.700 -0.055 0.000 1.233 324 E HN 0.404 nan 8.360 nan 0.000 0.585 325 K N 1.408 121.720 120.400 -0.148 0.000 2.535 325 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 325 K C -1.770 174.602 176.600 -0.380 0.000 0.942 325 K CA -0.702 55.421 56.287 -0.273 0.000 0.798 325 K CB 3.078 35.412 32.500 -0.277 0.000 1.267 325 K HN 0.038 nan 8.250 nan 0.000 0.434 326 V N 4.365 123.987 119.914 -0.486 0.000 2.487 326 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 326 V C -0.291 175.450 176.094 -0.589 0.000 1.028 326 V CA -0.345 61.703 62.300 -0.421 0.000 0.860 326 V CB 0.971 32.641 31.823 -0.255 0.000 0.991 326 V HN 0.736 nan 8.190 nan 0.000 0.427 327 F N 4.164 124.022 119.950 -0.152 0.000 2.315 327 F HA 0.328 4.855 4.527 -0.000 0.000 0.284 327 F C 1.310 176.917 175.800 -0.322 0.000 1.049 327 F CA 0.318 58.208 58.000 -0.184 0.000 1.323 327 F CB -0.124 38.771 39.000 -0.175 0.000 1.113 327 F HN 0.521 nan 8.300 nan 0.000 0.544 328 M N 3.397 122.864 119.600 -0.221 0.000 2.256 328 M HA -0.001 4.479 4.480 -0.000 0.000 0.392 328 M C -2.542 173.526 176.300 -0.386 0.000 1.406 328 M CA -1.154 53.896 55.300 -0.415 0.000 0.861 328 M CB -0.104 32.380 32.600 -0.193 0.000 1.977 328 M HN -0.216 nan 8.290 nan 0.000 0.492 329 P HA 0.291 nan 4.420 nan 0.000 0.279 329 P C -0.296 176.939 177.300 -0.109 0.000 1.276 329 P CA -0.355 62.548 63.100 -0.329 0.000 0.801 329 P CB 0.679 32.140 31.700 -0.398 0.000 1.127 330 R N 0.719 121.207 120.500 -0.021 0.000 2.051 330 R HA -0.059 4.281 4.340 -0.000 0.000 0.225 330 R C 1.637 178.076 176.300 0.232 0.000 1.155 330 R CA 1.656 57.754 56.100 -0.004 0.000 0.945 330 R CB -1.164 29.067 30.300 -0.116 0.000 0.840 330 R HN 0.617 nan 8.270 nan 0.000 0.432 331 D N 0.239 120.807 120.400 0.281 0.000 2.362 331 D HA -0.222 4.418 4.640 -0.000 0.000 0.215 331 D C 1.392 177.941 176.300 0.416 0.000 0.978 331 D CA 0.841 55.032 54.000 0.319 0.000 0.921 331 D CB -0.351 40.621 40.800 0.287 0.000 0.895 331 D HN 0.254 nan 8.370 nan 0.000 0.494 332 W N 0.701 122.136 121.300 0.225 0.000 2.363 332 W HA 0.006 4.666 4.660 -0.000 0.000 0.296 332 W C 0.631 177.215 176.519 0.108 0.000 1.212 332 W CA 0.561 58.062 57.345 0.261 0.000 1.260 332 W CB -0.536 29.140 29.460 0.360 0.000 1.131 332 W HN -0.025 nan 8.180 nan 0.000 0.530 333 Y N 0.166 120.675 120.300 0.348 0.000 2.446 333 Y HA 0.335 4.885 4.550 -0.000 0.000 0.345 333 Y C -1.728 174.169 175.900 -0.006 0.000 0.984 333 Y CA -3.061 55.128 58.100 0.148 0.000 1.058 333 Y CB 1.312 39.870 38.460 0.163 0.000 1.220 333 Y HN -0.400 nan 8.280 nan 0.000 0.455 334 P HA 0.106 nan 4.420 nan 0.000 0.275 334 P C -0.531 176.728 177.300 -0.069 0.000 1.228 334 P CA -0.465 62.484 63.100 -0.250 0.000 0.786 334 P CB 1.633 32.942 31.700 -0.650 0.000 0.927 335 K N 4.122 124.510 120.400 -0.020 0.000 1.965 335 K HA -0.112 4.208 4.320 -0.000 0.000 0.218 335 K C 0.619 177.217 176.600 -0.004 0.000 1.048 335 K CA 0.980 57.288 56.287 0.035 0.000 0.960 335 K CB -1.964 30.382 32.500 -0.256 0.000 0.732 335 K HN 0.469 nan 8.250 nan 0.000 0.444 336 L N -1.184 119.882 121.223 -0.261 0.000 3.419 336 L HA -0.172 4.168 4.340 -0.000 0.000 0.579 336 L C -0.866 176.032 176.870 0.046 0.000 1.012 336 L CA 0.825 55.561 54.840 -0.174 0.000 1.160 336 L CB -1.832 40.163 42.059 -0.106 0.000 1.111 336 L HN 0.596 nan 8.230 nan 0.000 0.659 337 W N 0.000 121.272 121.300 -0.046 0.000 2.388 337 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 337 W CA 0.000 57.326 57.345 -0.032 0.000 1.226 337 W CB 0.000 29.440 29.460 -0.033 0.000 1.126 337 W HN 0.000 nan 8.180 nan 0.000 0.535