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 3h05_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIAIFGSA FNPPSLGHKS VIESLSHFDL VLLEPSIXXX XXXNMLDYPI DATA SEQUENCE RCKLVDAFIK DMGLSNVQRS DLEQALYXXX XXVTTYALLE KIQEIYPTAD DATA SEQUENCE ITFVIGPDNF FKFAKFYKAE EITERWTVMA CPEKVXXXST DIRNALIEGK DATA SEQUENCE DISTYTTPTV SELLLNEGLY RETLSGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 0.599 121.015 120.400 0.027 0.000 2.214 2 K HA 0.183 4.502 4.320 -0.000 0.000 0.201 2 K C -0.239 176.385 176.600 0.039 0.000 1.049 2 K CA 0.901 57.208 56.287 0.034 0.000 0.978 2 K CB 0.493 33.007 32.500 0.022 0.000 0.842 2 K HN 0.498 nan 8.250 nan 0.000 0.474 3 K N 1.900 122.320 120.400 0.033 0.000 2.316 3 K HA 0.385 4.704 4.320 -0.000 0.000 0.267 3 K C -0.495 176.232 176.600 0.211 0.000 1.025 3 K CA -0.357 55.988 56.287 0.097 0.000 0.896 3 K CB 1.408 33.869 32.500 -0.066 0.000 1.124 3 K HN 0.160 nan 8.250 nan 0.000 0.451 4 I N 1.939 122.610 120.570 0.168 0.000 2.406 4 I HA 0.382 4.551 4.170 -0.000 0.000 0.290 4 I C -0.187 175.879 176.117 -0.084 0.000 0.999 4 I CA -1.020 60.283 61.300 0.005 0.000 1.124 4 I CB 2.014 39.897 38.000 -0.194 0.000 1.289 4 I HN 0.471 nan 8.210 nan 0.000 0.441 5 A N 7.585 130.209 122.820 -0.327 0.000 2.317 5 A HA 0.731 5.051 4.320 -0.000 0.000 0.327 5 A C -0.789 176.644 177.584 -0.251 0.000 1.178 5 A CA -0.510 51.185 52.037 -0.570 0.000 0.817 5 A CB 1.425 19.677 19.000 -1.247 0.000 1.189 5 A HN 0.654 nan 8.150 nan 0.000 0.489 6 I N 2.655 123.155 120.570 -0.117 0.000 2.406 6 I HA 0.575 4.745 4.170 -0.000 0.000 0.290 6 I C -2.041 174.176 176.117 0.167 0.000 0.999 6 I CA -0.762 60.570 61.300 0.053 0.000 1.124 6 I CB 1.325 39.378 38.000 0.089 0.000 1.289 6 I HN 0.594 nan 8.210 nan 0.000 0.441 7 F N 7.561 127.522 119.950 0.018 0.000 2.382 7 F HA 0.731 5.257 4.527 -0.000 0.000 0.361 7 F C 0.102 175.993 175.800 0.152 0.000 1.109 7 F CA -1.030 56.981 58.000 0.018 0.000 1.031 7 F CB 1.268 40.292 39.000 0.040 0.000 1.234 7 F HN 0.476 nan 8.300 nan 0.000 0.445 8 G N 2.834 111.587 108.800 -0.079 0.000 2.400 8 G HA2 0.532 4.492 3.960 -0.000 0.000 0.301 8 G HA3 0.532 4.492 3.960 -0.000 0.000 0.301 8 G C -1.177 173.325 174.900 -0.663 0.000 1.154 8 G CA -0.419 44.579 45.100 -0.169 0.000 0.852 8 G HN 0.785 nan 8.290 nan 0.000 0.511 9 S N -0.530 114.715 115.700 -0.758 0.000 2.578 9 S HA 0.523 4.993 4.470 -0.000 0.000 0.272 9 S C 1.011 175.218 174.600 -0.655 0.000 1.145 9 S CA 0.387 58.004 58.200 -0.971 0.000 0.835 9 S CB 1.072 63.094 63.200 -1.964 0.000 1.104 9 S HN 1.397 nan 8.310 nan 0.000 0.458 10 A N 1.759 124.347 122.820 -0.387 0.000 2.019 10 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 10 A C 0.654 178.174 177.584 -0.106 0.000 1.164 10 A CA 1.165 53.107 52.037 -0.158 0.000 0.644 10 A CB -1.070 17.891 19.000 -0.065 0.000 0.805 10 A HN 1.363 nan 8.150 nan 0.000 0.449 11 F N -0.824 119.001 119.950 -0.208 0.000 2.943 11 F HA -0.187 4.339 4.527 -0.001 0.000 0.258 11 F C 0.523 176.249 175.800 -0.123 0.000 0.995 11 F CA 1.112 58.915 58.000 -0.328 0.000 0.896 11 F CB -2.003 36.773 39.000 -0.372 0.000 0.821 11 F HN 0.541 nan 8.300 nan 0.000 0.828 12 N N 1.435 120.191 118.700 0.095 0.000 2.818 12 N HA 0.225 4.965 4.740 -0.000 0.000 0.301 12 N C -2.864 172.701 175.510 0.091 0.000 1.821 12 N CA -1.302 51.837 53.050 0.149 0.000 0.930 12 N CB 1.346 39.904 38.487 0.118 0.000 1.263 12 N HN 0.077 nan 8.380 nan 0.000 0.487 13 P HA 0.497 nan 4.420 nan 0.000 0.288 13 P C -3.041 174.295 177.300 0.059 0.000 1.297 13 P CA -1.808 61.360 63.100 0.114 0.000 0.864 13 P CB 0.892 32.680 31.700 0.148 0.000 1.237 14 P HA 0.052 nan 4.420 nan 0.000 0.265 14 P C 0.031 177.208 177.300 -0.206 0.000 1.193 14 P CA 0.699 63.581 63.100 -0.364 0.000 0.765 14 P CB 0.102 31.132 31.700 -1.117 0.000 0.823 15 S N 2.063 117.843 115.700 0.134 0.000 2.709 15 S HA 0.408 4.877 4.470 -0.000 0.000 0.302 15 S C 0.964 175.701 174.600 0.227 0.000 1.127 15 S CA -0.880 57.385 58.200 0.107 0.000 0.905 15 S CB 0.714 63.916 63.200 0.003 0.000 1.151 15 S HN 0.214 nan 8.310 nan 0.000 0.510 16 L N 0.831 122.178 121.223 0.207 0.000 2.265 16 L HA 0.067 4.406 4.340 -0.000 0.000 0.215 16 L C 2.589 179.551 176.870 0.154 0.000 1.117 16 L CA 1.323 56.296 54.840 0.221 0.000 0.782 16 L CB -1.132 41.026 42.059 0.166 0.000 0.914 16 L HN 0.999 nan 8.230 nan 0.000 0.441 17 G N -0.680 108.150 108.800 0.050 0.000 2.404 17 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 17 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 17 G C 1.174 176.089 174.900 0.024 0.000 1.174 17 G CA 0.644 45.722 45.100 -0.037 0.000 0.780 17 G HN 0.428 nan 8.290 nan 0.000 0.537 18 H N 0.077 119.299 119.070 0.254 0.000 2.353 18 H HA -0.003 4.553 4.556 -0.000 0.000 0.300 18 H C 2.423 178.012 175.328 0.435 0.000 1.090 18 H CA 1.539 57.858 56.048 0.451 0.000 1.327 18 H CB 0.077 30.204 29.762 0.607 0.000 1.383 18 H HN 0.343 nan 8.280 nan 0.000 0.508 19 K N 0.687 121.448 120.400 0.601 0.000 2.063 19 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 19 K C 2.140 178.822 176.600 0.136 0.000 1.048 19 K CA 1.596 58.085 56.287 0.337 0.000 0.928 19 K CB 0.016 32.684 32.500 0.281 0.000 0.713 19 K HN 0.149 nan 8.250 nan 0.000 0.442 20 S N 0.351 116.116 115.700 0.108 0.000 2.400 20 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 20 S C 1.905 176.487 174.600 -0.031 0.000 1.025 20 S CA 1.337 59.554 58.200 0.027 0.000 0.993 20 S CB -0.123 63.086 63.200 0.015 0.000 0.808 20 S HN 0.141 nan 8.310 nan 0.000 0.478 21 V N 1.699 121.572 119.914 -0.068 0.000 2.302 21 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 21 V C 2.045 177.998 176.094 -0.236 0.000 1.036 21 V CA 1.385 63.545 62.300 -0.233 0.000 1.020 21 V CB -0.542 30.980 31.823 -0.501 0.000 0.657 21 V HN 0.422 nan 8.190 nan 0.000 0.453 22 I N 0.941 121.417 120.570 -0.157 0.000 2.315 22 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 22 I C 2.590 178.670 176.117 -0.061 0.000 1.117 22 I CA 1.761 62.996 61.300 -0.107 0.000 1.404 22 I CB -0.432 37.590 38.000 0.036 0.000 1.071 22 I HN 0.527 nan 8.210 nan 0.000 0.419 23 E N 0.907 121.084 120.200 -0.038 0.000 2.409 23 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 23 E C 1.847 178.448 176.600 0.001 0.000 1.024 23 E CA 1.237 57.624 56.400 -0.022 0.000 0.861 23 E CB -0.255 29.433 29.700 -0.020 0.000 0.788 23 E HN 0.497 nan 8.360 nan 0.000 0.521 24 S N 0.521 116.217 115.700 -0.006 0.000 2.603 24 S HA 0.079 4.549 4.470 -0.000 0.000 0.220 24 S C 1.379 176.079 174.600 0.166 0.000 0.967 24 S CA -0.160 58.061 58.200 0.036 0.000 0.920 24 S CB -0.222 62.976 63.200 -0.003 0.000 0.773 24 S HN 0.334 nan 8.310 nan 0.000 0.529 25 L N 2.233 123.547 121.223 0.151 0.000 2.928 25 L HA 0.289 4.629 4.340 -0.000 0.000 0.246 25 L C 1.901 178.962 176.870 0.317 0.000 1.239 25 L CA 0.128 55.123 54.840 0.258 0.000 1.035 25 L CB -0.090 41.965 42.059 -0.006 0.000 1.360 25 L HN 0.406 nan 8.230 nan 0.000 0.529 26 S N -0.924 114.953 115.700 0.294 0.000 2.442 26 S HA -0.205 4.264 4.470 -0.000 0.000 0.236 26 S C 1.829 176.554 174.600 0.208 0.000 1.007 26 S CA 1.125 59.435 58.200 0.184 0.000 0.965 26 S CB -0.491 62.769 63.200 0.100 0.000 0.773 26 S HN 0.645 nan 8.310 nan 0.000 0.504 27 H N -0.304 118.776 119.070 0.017 0.000 2.551 27 H HA 0.342 4.897 4.556 -0.000 0.000 0.266 27 H C -0.115 175.058 175.328 -0.259 0.000 0.977 27 H CA -0.713 55.258 56.048 -0.127 0.000 1.163 27 H CB -0.949 28.692 29.762 -0.202 0.000 1.381 27 H HN 0.437 nan 8.280 nan 0.000 0.581 28 F N 2.014 121.846 119.950 -0.197 0.000 2.375 28 F HA 0.153 4.680 4.527 -0.001 0.000 0.333 28 F C 1.430 177.178 175.800 -0.087 0.000 1.104 28 F CA -0.534 57.359 58.000 -0.178 0.000 1.149 28 F CB 1.136 40.006 39.000 -0.217 0.000 1.190 28 F HN -0.058 nan 8.300 nan 0.000 0.533 29 D N 0.985 121.434 120.400 0.082 0.000 2.183 29 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 29 D C 0.057 176.380 176.300 0.038 0.000 0.969 29 D CA 1.350 55.374 54.000 0.040 0.000 0.842 29 D CB 0.306 41.116 40.800 0.017 0.000 0.957 29 D HN 0.140 nan 8.370 nan 0.000 0.484 30 L N 0.174 121.422 121.223 0.042 0.000 2.482 30 L HA 0.342 4.681 4.340 -0.000 0.000 0.263 30 L C -1.634 175.213 176.870 -0.037 0.000 0.957 30 L CA -0.714 54.117 54.840 -0.015 0.000 0.836 30 L CB 2.544 44.552 42.059 -0.085 0.000 1.324 30 L HN -0.356 nan 8.230 nan 0.000 0.406 31 V N 5.908 125.796 119.914 -0.044 0.000 2.407 31 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 31 V C -0.328 175.749 176.094 -0.029 0.000 1.018 31 V CA -0.457 61.799 62.300 -0.072 0.000 0.842 31 V CB 1.587 33.374 31.823 -0.060 0.000 0.996 31 V HN 0.614 nan 8.190 nan 0.000 0.426 32 L N 5.971 127.183 121.223 -0.018 0.000 2.282 32 L HA 0.575 4.914 4.340 -0.000 0.000 0.288 32 L C -0.579 176.356 176.870 0.108 0.000 1.033 32 L CA -0.491 54.368 54.840 0.032 0.000 0.807 32 L CB 1.525 43.597 42.059 0.022 0.000 1.209 32 L HN 0.412 nan 8.230 nan 0.000 0.423 33 L N 3.327 124.611 121.223 0.102 0.000 2.265 33 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 33 L C -0.221 176.737 176.870 0.147 0.000 1.033 33 L CA -0.386 54.550 54.840 0.161 0.000 0.814 33 L CB 1.403 43.440 42.059 -0.036 0.000 1.203 33 L HN 0.542 nan 8.230 nan 0.000 0.423 34 E N 6.012 126.362 120.200 0.250 0.000 2.101 34 E HA 0.363 4.713 4.350 -0.000 0.000 0.260 34 E C -2.521 174.253 176.600 0.291 0.000 0.897 34 E CA -2.054 54.474 56.400 0.214 0.000 0.744 34 E CB 1.234 31.028 29.700 0.156 0.000 1.140 34 E HN 0.192 nan 8.360 nan 0.000 0.419 35 P HA 0.072 nan 4.420 nan 0.000 0.271 35 P C -0.780 176.700 177.300 0.301 0.000 1.216 35 P CA -0.289 63.027 63.100 0.360 0.000 0.771 35 P CB 1.084 32.906 31.700 0.204 0.000 0.864 36 S N 2.729 118.527 115.700 0.162 0.000 2.603 36 S HA 0.503 4.973 4.470 -0.000 0.000 0.268 36 S C 0.146 174.821 174.600 0.125 0.000 1.317 36 S CA -0.346 57.912 58.200 0.098 0.000 1.012 36 S CB 0.122 63.327 63.200 0.008 0.000 0.926 36 S HN 0.242 nan 8.310 nan 0.000 0.539 45 M N 2.361 122.024 119.600 0.105 0.000 2.080 45 M HA 0.395 4.875 4.480 -0.000 0.000 0.350 45 M C -0.843 175.491 176.300 0.056 0.000 1.173 45 M CA -0.374 54.986 55.300 0.101 0.000 1.052 45 M CB 0.502 33.139 32.600 0.061 0.000 1.577 45 M HN 0.028 nan 8.290 nan 0.000 0.455 46 L N 3.981 125.230 121.223 0.043 0.000 2.456 46 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 46 L C 0.154 177.014 176.870 -0.015 0.000 1.189 46 L CA -0.222 54.566 54.840 -0.088 0.000 0.846 46 L CB 0.244 42.208 42.059 -0.159 0.000 1.111 46 L HN 0.651 nan 8.230 nan 0.000 0.475 47 D N 0.863 121.246 120.400 -0.028 0.000 2.472 47 D HA -0.114 4.526 4.640 -0.000 0.000 0.237 47 D C 0.584 176.919 176.300 0.059 0.000 1.141 47 D CA 0.269 54.284 54.000 0.026 0.000 0.875 47 D CB 0.471 41.276 40.800 0.008 0.000 1.192 47 D HN 0.345 nan 8.370 nan 0.000 0.450 48 Y N 4.416 124.707 120.300 -0.016 0.000 2.114 48 Y HA -0.162 4.388 4.550 -0.000 0.000 0.282 48 Y C -0.974 174.920 175.900 -0.010 0.000 1.165 48 Y CA 1.650 59.746 58.100 -0.006 0.000 1.148 48 Y CB -0.865 37.593 38.460 -0.004 0.000 0.972 48 Y HN 0.446 nan 8.280 nan 0.000 0.504 49 P HA -0.165 nan 4.420 nan 0.000 0.218 49 P C 1.649 178.873 177.300 -0.127 0.000 1.149 49 P CA 1.940 64.990 63.100 -0.083 0.000 0.817 49 P CB -0.224 31.487 31.700 0.018 0.000 0.785 50 I N -0.343 120.172 120.570 -0.091 0.000 2.252 50 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 50 I C 2.734 178.782 176.117 -0.116 0.000 1.102 50 I CA 1.251 62.495 61.300 -0.094 0.000 1.385 50 I CB -0.580 37.367 38.000 -0.089 0.000 1.064 50 I HN -0.133 nan 8.210 nan 0.000 0.414 51 R N 0.182 120.601 120.500 -0.135 0.000 2.096 51 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 51 R C 2.459 178.631 176.300 -0.212 0.000 1.127 51 R CA 1.613 57.634 56.100 -0.131 0.000 0.968 51 R CB -0.627 29.625 30.300 -0.079 0.000 0.861 51 R HN 0.419 nan 8.270 nan 0.000 0.440 52 C N 0.797 119.895 119.300 -0.337 0.000 2.413 52 C HA -0.121 4.339 4.460 -0.000 0.000 0.276 52 C C 2.606 177.487 174.990 -0.182 0.000 1.236 52 C CA 0.708 59.536 59.018 -0.316 0.000 1.735 52 C CB -0.664 26.847 27.740 -0.383 0.000 2.031 52 C HN 0.498 nan 8.230 nan 0.000 0.474 53 K N 0.610 120.927 120.400 -0.138 0.000 2.057 53 K HA -0.132 4.187 4.320 -0.000 0.000 0.207 53 K C 1.902 178.464 176.600 -0.064 0.000 1.049 53 K CA 1.385 57.622 56.287 -0.083 0.000 0.931 53 K CB -0.246 32.216 32.500 -0.064 0.000 0.714 53 K HN 0.473 nan 8.250 nan 0.000 0.440 54 L N 0.522 121.702 121.223 -0.072 0.000 2.046 54 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 54 L C 2.416 179.257 176.870 -0.048 0.000 1.077 54 L CA 0.861 55.673 54.840 -0.046 0.000 0.747 54 L CB -0.469 41.563 42.059 -0.045 0.000 0.896 54 L HN 0.039 nan 8.230 nan 0.000 0.432 55 V N -0.081 119.754 119.914 -0.131 0.000 2.332 55 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 55 V C 2.148 178.218 176.094 -0.040 0.000 1.055 55 V CA 1.906 64.111 62.300 -0.158 0.000 1.038 55 V CB -0.553 31.041 31.823 -0.382 0.000 0.651 55 V HN 0.436 nan 8.190 nan 0.000 0.450 56 D N 0.431 120.795 120.400 -0.059 0.000 2.117 56 D HA -0.134 4.505 4.640 -0.000 0.000 0.197 56 D C 2.223 178.524 176.300 0.002 0.000 0.987 56 D CA 1.700 55.679 54.000 -0.035 0.000 0.829 56 D CB -0.324 40.450 40.800 -0.042 0.000 0.961 56 D HN 0.458 nan 8.370 nan 0.000 0.460 57 A N 0.285 123.121 122.820 0.026 0.000 1.930 57 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 57 A C 2.062 179.709 177.584 0.105 0.000 1.175 57 A CA 0.811 52.879 52.037 0.051 0.000 0.627 57 A CB -0.865 18.166 19.000 0.052 0.000 0.815 57 A HN 0.220 nan 8.150 nan 0.000 0.443 58 F N 0.851 120.769 119.950 -0.053 0.000 2.102 58 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 58 F C 1.944 177.720 175.800 -0.041 0.000 1.105 58 F CA 1.477 59.453 58.000 -0.041 0.000 1.239 58 F CB -0.410 38.544 39.000 -0.075 0.000 0.991 58 F HN 0.186 nan 8.300 nan 0.000 0.474 59 I N 0.206 120.721 120.570 -0.093 0.000 2.163 59 I HA -0.355 3.814 4.170 -0.000 0.000 0.243 59 I C 2.450 178.482 176.117 -0.141 0.000 1.085 59 I CA 1.629 62.816 61.300 -0.189 0.000 1.347 59 I CB -0.515 37.423 38.000 -0.102 0.000 1.044 59 I HN 0.111 nan 8.210 nan 0.000 0.408 60 K N 0.424 120.782 120.400 -0.071 0.000 2.026 60 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 60 K C 1.778 178.344 176.600 -0.056 0.000 1.048 60 K CA 1.635 57.892 56.287 -0.050 0.000 0.929 60 K CB -0.189 32.298 32.500 -0.022 0.000 0.713 60 K HN 0.249 nan 8.250 nan 0.000 0.439 61 D N 0.719 121.090 120.400 -0.048 0.000 2.104 61 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 61 D C 1.847 178.092 176.300 -0.091 0.000 0.994 61 D CA 1.340 55.316 54.000 -0.040 0.000 0.830 61 D CB -0.084 40.727 40.800 0.018 0.000 0.959 61 D HN 0.188 nan 8.370 nan 0.000 0.452 62 M N -0.659 118.825 119.600 -0.195 0.000 2.213 62 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 62 M C 1.360 177.583 176.300 -0.127 0.000 1.062 62 M CA 1.311 56.484 55.300 -0.212 0.000 1.105 62 M CB -0.159 32.219 32.600 -0.370 0.000 1.385 62 M HN 0.154 nan 8.290 nan 0.000 0.417 63 G N 1.858 110.592 108.800 -0.109 0.000 2.225 63 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 63 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 63 G C -0.137 174.726 174.900 -0.062 0.000 1.024 63 G CA -0.113 44.946 45.100 -0.069 0.000 0.784 63 G HN 0.416 nan 8.290 nan 0.000 0.507 64 L N 0.991 122.167 121.223 -0.078 0.000 2.264 64 L HA 0.420 4.759 4.340 -0.000 0.000 0.289 64 L C 1.833 178.677 176.870 -0.044 0.000 1.044 64 L CA -0.063 54.743 54.840 -0.058 0.000 0.807 64 L CB 1.579 43.596 42.059 -0.069 0.000 1.192 64 L HN 0.299 nan 8.230 nan 0.000 0.425 65 S N 0.878 116.563 115.700 -0.025 0.000 2.481 65 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 65 S C 1.223 175.816 174.600 -0.010 0.000 0.996 65 S CA 0.838 59.028 58.200 -0.017 0.000 0.942 65 S CB -0.285 62.910 63.200 -0.010 0.000 0.768 65 S HN 0.846 nan 8.310 nan 0.000 0.520 66 N N 1.128 119.824 118.700 -0.006 0.000 2.336 66 N HA 0.087 4.827 4.740 -0.000 0.000 0.189 66 N C -0.258 175.247 175.510 -0.008 0.000 1.113 66 N CA -0.130 52.921 53.050 0.003 0.000 0.858 66 N CB -0.180 38.322 38.487 0.024 0.000 0.970 66 N HN 0.321 nan 8.380 nan 0.000 0.471 67 V N 0.960 120.860 119.914 -0.022 0.000 2.427 67 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 67 V C -0.181 175.897 176.094 -0.027 0.000 1.034 67 V CA -0.565 61.717 62.300 -0.029 0.000 0.893 67 V CB 1.262 33.052 31.823 -0.055 0.000 0.982 67 V HN 0.210 nan 8.190 nan 0.000 0.452 68 Q N 2.625 122.415 119.800 -0.015 0.000 2.421 68 Q HA 0.528 4.868 4.340 -0.000 0.000 0.280 68 Q C -0.757 175.237 176.000 -0.010 0.000 1.085 68 Q CA -0.957 54.840 55.803 -0.010 0.000 0.807 68 Q CB 3.057 31.801 28.738 0.011 0.000 1.405 68 Q HN 0.679 nan 8.270 nan 0.000 0.419 69 R N 0.704 121.191 120.500 -0.022 0.000 2.441 69 R HA 0.428 4.767 4.340 -0.000 0.000 0.284 69 R C -0.838 175.473 176.300 0.019 0.000 1.070 69 R CA 0.147 56.230 56.100 -0.028 0.000 1.047 69 R CB 1.086 31.346 30.300 -0.067 0.000 1.016 69 R HN 0.523 nan 8.270 nan 0.000 0.477 70 S N 1.182 116.910 115.700 0.046 0.000 2.536 70 S HA 0.256 4.726 4.470 -0.000 0.000 0.298 70 S C -0.864 173.798 174.600 0.102 0.000 1.083 70 S CA -0.826 57.422 58.200 0.081 0.000 0.995 70 S CB 1.361 64.621 63.200 0.101 0.000 1.058 70 S HN 0.758 nan 8.310 nan 0.000 0.488 71 D N 3.550 124.015 120.400 0.109 0.000 2.650 71 D HA 0.150 4.790 4.640 -0.000 0.000 0.265 71 D C 1.103 177.463 176.300 0.101 0.000 1.339 71 D CA -0.256 53.837 54.000 0.155 0.000 0.816 71 D CB -0.473 40.427 40.800 0.166 0.000 1.091 71 D HN 0.445 nan 8.370 nan 0.000 0.483 72 L N 0.072 121.341 121.223 0.077 0.000 2.201 72 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 72 L C 2.357 179.234 176.870 0.011 0.000 1.105 72 L CA 1.007 55.870 54.840 0.039 0.000 0.775 72 L CB -0.252 41.831 42.059 0.039 0.000 0.913 72 L HN 0.100 nan 8.230 nan 0.000 0.440 73 E N -0.060 120.152 120.200 0.020 0.000 2.051 73 E HA -0.311 4.039 4.350 -0.000 0.000 0.192 73 E C 2.154 178.694 176.600 -0.099 0.000 0.991 73 E CA 1.408 57.791 56.400 -0.028 0.000 0.799 73 E CB -0.022 29.675 29.700 -0.005 0.000 0.748 73 E HN 0.480 nan 8.360 nan 0.000 0.449 74 Q N 0.339 120.057 119.800 -0.137 0.000 2.096 74 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 74 Q C 2.045 177.975 176.000 -0.117 0.000 0.982 74 Q CA 1.730 57.393 55.803 -0.233 0.000 0.850 74 Q CB -0.157 28.459 28.738 -0.204 0.000 0.901 74 Q HN 0.237 nan 8.270 nan 0.000 0.422 75 A N 0.411 123.198 122.820 -0.055 0.000 1.972 75 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 75 A C 1.893 179.451 177.584 -0.043 0.000 1.169 75 A CA 1.110 53.126 52.037 -0.037 0.000 0.635 75 A CB -0.441 18.550 19.000 -0.015 0.000 0.810 75 A HN 0.470 nan 8.150 nan 0.000 0.446 76 L N -1.456 119.738 121.223 -0.049 0.000 2.558 76 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 76 L C 1.763 178.598 176.870 -0.059 0.000 1.128 76 L CA 0.009 54.822 54.840 -0.046 0.000 0.868 76 L CB -1.158 40.878 42.059 -0.040 0.000 1.006 76 L HN 0.582 nan 8.230 nan 0.000 0.454 84 T N 0.129 114.651 114.554 -0.054 0.000 2.849 84 T HA 0.288 4.637 4.350 -0.000 0.000 0.284 84 T C 1.349 176.067 174.700 0.030 0.000 1.004 84 T CA 0.503 62.598 62.100 -0.008 0.000 1.021 84 T CB 1.479 70.389 68.868 0.069 0.000 1.013 84 T HN 0.581 nan 8.240 nan 0.000 0.527 85 T N 0.297 114.877 114.554 0.042 0.000 2.720 85 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 85 T C 1.346 176.009 174.700 -0.062 0.000 1.037 85 T CA 1.853 63.907 62.100 -0.076 0.000 1.144 85 T CB -0.769 68.060 68.868 -0.065 0.000 0.864 85 T HN 0.700 nan 8.240 nan 0.000 0.444 86 Y N 2.113 122.437 120.300 0.039 0.000 2.081 86 Y HA -0.166 4.384 4.550 -0.000 0.000 0.280 86 Y C 2.542 178.487 175.900 0.075 0.000 1.163 86 Y CA 1.258 59.431 58.100 0.123 0.000 1.135 86 Y CB -0.772 37.854 38.460 0.277 0.000 0.970 86 Y HN 0.185 nan 8.280 nan 0.000 0.498 87 A N -0.158 122.737 122.820 0.125 0.000 1.902 87 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 87 A C 2.182 179.708 177.584 -0.097 0.000 1.181 87 A CA 1.688 53.727 52.037 0.004 0.000 0.623 87 A CB -1.200 17.839 19.000 0.065 0.000 0.818 87 A HN 0.561 nan 8.150 nan 0.000 0.443 88 L N -0.185 120.973 121.223 -0.109 0.000 2.017 88 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 88 L C 2.271 179.003 176.870 -0.231 0.000 1.073 88 L CA 1.695 56.457 54.840 -0.129 0.000 0.745 88 L CB -0.507 41.489 42.059 -0.105 0.000 0.894 88 L HN 0.397 nan 8.230 nan 0.000 0.432 89 L N -0.795 120.169 121.223 -0.432 0.000 2.083 89 L HA -0.193 4.146 4.340 -0.000 0.000 0.209 89 L C 2.556 179.083 176.870 -0.571 0.000 1.083 89 L CA 1.306 55.673 54.840 -0.787 0.000 0.752 89 L CB -0.677 40.438 42.059 -1.573 0.000 0.899 89 L HN 0.358 nan 8.230 nan 0.000 0.433 90 E N 0.198 120.197 120.200 -0.334 0.000 2.085 90 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 90 E C 2.116 178.710 176.600 -0.011 0.000 0.994 90 E CA 1.363 57.744 56.400 -0.032 0.000 0.801 90 E CB 0.033 29.677 29.700 -0.092 0.000 0.743 90 E HN 0.194 nan 8.360 nan 0.000 0.453 91 K N 1.243 121.609 120.400 -0.056 0.000 2.057 91 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 91 K C 1.857 178.460 176.600 0.006 0.000 1.050 91 K CA 0.969 57.244 56.287 -0.021 0.000 0.935 91 K CB -0.312 32.171 32.500 -0.028 0.000 0.715 91 K HN 0.050 nan 8.250 nan 0.000 0.439 92 I N 0.527 121.095 120.570 -0.003 0.000 2.208 92 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 92 I C 2.414 178.634 176.117 0.172 0.000 1.097 92 I CA 1.346 62.705 61.300 0.099 0.000 1.363 92 I CB -0.243 37.776 38.000 0.032 0.000 1.051 92 I HN 0.291 nan 8.210 nan 0.000 0.413 93 Q N 0.973 120.845 119.800 0.121 0.000 2.170 93 Q HA -0.254 4.085 4.340 -0.000 0.000 0.203 93 Q C 2.002 178.096 176.000 0.156 0.000 0.976 93 Q CA 1.696 57.629 55.803 0.216 0.000 0.858 93 Q CB -0.168 28.788 28.738 0.363 0.000 0.907 93 Q HN 0.494 nan 8.270 nan 0.000 0.433 94 E N -0.647 119.610 120.200 0.094 0.000 2.077 94 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 94 E C 1.552 178.147 176.600 -0.009 0.000 0.989 94 E CA 1.216 57.642 56.400 0.043 0.000 0.800 94 E CB -0.021 29.692 29.700 0.021 0.000 0.746 94 E HN 0.390 nan 8.360 nan 0.000 0.452 95 I N 0.266 120.800 120.570 -0.060 0.000 2.353 95 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 95 I C 0.571 176.443 176.117 -0.408 0.000 1.119 95 I CA 1.186 62.324 61.300 -0.271 0.000 1.417 95 I CB -0.505 37.256 38.000 -0.397 0.000 1.078 95 I HN 0.130 nan 8.210 nan 0.000 0.421 96 Y N 1.743 122.065 120.300 0.037 0.000 2.638 96 Y HA 0.301 4.851 4.550 -0.000 0.000 0.367 96 Y C -1.428 174.508 175.900 0.061 0.000 1.001 96 Y CA -2.175 55.953 58.100 0.045 0.000 1.133 96 Y CB -0.106 38.382 38.460 0.047 0.000 1.199 96 Y HN 0.046 nan 8.280 nan 0.000 0.642 97 P HA -0.132 nan 4.420 nan 0.000 0.223 97 P C 1.206 178.578 177.300 0.121 0.000 1.151 97 P CA 1.511 64.683 63.100 0.120 0.000 0.787 97 P CB 0.213 31.955 31.700 0.071 0.000 0.788 98 T N -4.172 110.454 114.554 0.121 0.000 3.086 98 T HA 0.485 4.835 4.350 -0.000 0.000 0.250 98 T C 0.891 175.656 174.700 0.109 0.000 1.074 98 T CA -0.307 61.852 62.100 0.099 0.000 0.988 98 T CB -0.289 68.626 68.868 0.077 0.000 0.988 98 T HN 0.041 nan 8.240 nan 0.000 0.530 99 A N 1.377 124.284 122.820 0.144 0.000 2.302 99 A HA 0.550 4.870 4.320 -0.000 0.000 0.285 99 A C -0.431 177.235 177.584 0.137 0.000 1.105 99 A CA -0.707 51.405 52.037 0.125 0.000 0.816 99 A CB 0.330 19.398 19.000 0.113 0.000 1.067 99 A HN 0.357 nan 8.150 nan 0.000 0.489 100 D N 1.666 122.139 120.400 0.121 0.000 2.280 100 D HA 0.386 5.026 4.640 -0.000 0.000 0.243 100 D C -0.266 176.142 176.300 0.181 0.000 1.129 100 D CA 0.174 54.267 54.000 0.155 0.000 0.848 100 D CB 1.005 41.877 40.800 0.121 0.000 1.107 100 D HN 0.208 nan 8.370 nan 0.000 0.471 101 I N 1.841 122.560 120.570 0.249 0.000 2.359 101 I HA 0.245 4.414 4.170 -0.000 0.000 0.294 101 I C 0.683 176.925 176.117 0.207 0.000 0.987 101 I CA -0.362 61.041 61.300 0.173 0.000 1.225 101 I CB 1.259 39.299 38.000 0.068 0.000 1.366 101 I HN 0.057 nan 8.210 nan 0.000 0.466 102 T N 6.483 121.099 114.554 0.103 0.000 2.807 102 T HA 0.402 4.752 4.350 -0.000 0.000 0.279 102 T C -0.597 174.116 174.700 0.021 0.000 0.993 102 T CA -0.327 61.823 62.100 0.083 0.000 0.970 102 T CB 1.259 70.153 68.868 0.042 0.000 0.950 102 T HN 0.271 nan 8.240 nan 0.000 0.441 103 F N 4.415 124.316 119.950 -0.083 0.000 2.410 103 F HA 0.614 5.142 4.527 0.000 0.000 0.349 103 F C -0.652 175.083 175.800 -0.110 0.000 1.117 103 F CA -1.147 56.799 58.000 -0.090 0.000 1.104 103 F CB 0.640 39.615 39.000 -0.043 0.000 1.122 103 F HN 0.238 nan 8.300 nan 0.000 0.483 104 V N 8.110 127.615 119.914 -0.681 0.000 2.398 104 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 104 V C 0.222 175.916 176.094 -0.666 0.000 1.026 104 V CA -0.635 61.317 62.300 -0.580 0.000 0.868 104 V CB 1.137 32.730 31.823 -0.383 0.000 0.982 104 V HN 0.712 nan 8.190 nan 0.000 0.443 105 I N 1.532 121.786 120.570 -0.526 0.000 3.002 105 I HA 1.007 5.177 4.170 -0.000 0.000 0.310 105 I C 0.362 176.388 176.117 -0.152 0.000 1.087 105 I CA -0.762 60.386 61.300 -0.254 0.000 1.017 105 I CB 2.317 40.153 38.000 -0.273 0.000 1.226 105 I HN 0.605 nan 8.210 nan 0.000 0.443 106 G N 1.495 110.297 108.800 0.003 0.000 2.531 106 G HA2 0.557 4.517 3.960 -0.000 0.000 0.313 106 G HA3 0.557 4.517 3.960 -0.000 0.000 0.313 106 G C -2.254 172.644 174.900 -0.004 0.000 1.238 106 G CA -1.477 43.608 45.100 -0.026 0.000 0.994 106 G HN 0.496 nan 8.290 nan 0.000 0.493 107 P HA -0.071 nan 4.420 nan 0.000 0.216 107 P C 1.322 178.543 177.300 -0.130 0.000 1.150 107 P CA 1.536 64.580 63.100 -0.093 0.000 0.837 107 P CB 0.139 31.726 31.700 -0.187 0.000 0.786 108 D N -1.009 119.363 120.400 -0.046 0.000 2.117 108 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 108 D C 1.445 177.828 176.300 0.139 0.000 0.982 108 D CA 1.203 55.211 54.000 0.013 0.000 0.828 108 D CB -1.399 39.417 40.800 0.027 0.000 0.967 108 D HN 0.074 nan 8.370 nan 0.000 0.464 109 N N -0.102 118.717 118.700 0.199 0.000 2.331 109 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 109 N C 1.514 177.249 175.510 0.375 0.000 1.019 109 N CA 0.176 53.435 53.050 0.349 0.000 0.881 109 N CB -0.553 38.194 38.487 0.434 0.000 0.972 109 N HN 0.139 nan 8.380 nan 0.000 0.435 110 F N 1.646 121.637 119.950 0.069 0.000 2.065 110 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 110 F C 1.675 177.670 175.800 0.325 0.000 1.112 110 F CA 1.161 59.208 58.000 0.077 0.000 1.212 110 F CB -0.729 38.239 39.000 -0.054 0.000 0.975 110 F HN -0.102 nan 8.300 nan 0.000 0.476 111 F N 0.744 120.676 119.950 -0.030 0.000 2.699 111 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 111 F C 1.862 177.677 175.800 0.025 0.000 1.154 111 F CA 0.753 58.661 58.000 -0.153 0.000 1.457 111 F CB -1.167 37.753 39.000 -0.135 0.000 1.106 111 F HN 0.114 nan 8.300 nan 0.000 0.585 112 K N -1.589 119.012 120.400 0.335 0.000 2.387 112 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 112 K C 1.426 178.264 176.600 0.396 0.000 1.030 112 K CA -0.185 56.290 56.287 0.313 0.000 1.099 112 K CB -0.098 32.587 32.500 0.308 0.000 0.863 112 K HN -0.007 nan 8.250 nan 0.000 0.529 113 F N 2.259 122.324 119.950 0.191 0.000 2.216 113 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 113 F C 2.071 177.946 175.800 0.126 0.000 1.085 113 F CA 1.093 59.103 58.000 0.017 0.000 1.326 113 F CB -0.117 38.851 39.000 -0.054 0.000 1.027 113 F HN 0.044 nan 8.300 nan 0.000 0.497 114 A N 0.019 122.882 122.820 0.072 0.000 2.024 114 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 114 A C 2.195 179.779 177.584 -0.000 0.000 1.164 114 A CA 1.735 53.763 52.037 -0.015 0.000 0.643 114 A CB -0.676 18.348 19.000 0.040 0.000 0.806 114 A HN 0.474 nan 8.150 nan 0.000 0.451 115 K N -1.448 119.019 120.400 0.113 0.000 2.432 115 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 115 K C -0.508 176.183 176.600 0.152 0.000 1.038 115 K CA -0.125 56.237 56.287 0.125 0.000 0.986 115 K CB -0.089 32.495 32.500 0.140 0.000 0.782 115 K HN 0.414 nan 8.250 nan 0.000 0.485 116 F N 1.035 120.897 119.950 -0.147 0.000 2.553 116 F HA -0.064 4.462 4.527 -0.000 0.000 0.356 116 F C 0.783 176.531 175.800 -0.088 0.000 1.142 116 F CA -0.998 56.926 58.000 -0.127 0.000 1.322 116 F CB -0.095 38.721 39.000 -0.307 0.000 1.126 116 F HN 0.014 nan 8.300 nan 0.000 0.599 117 Y N 4.285 124.590 120.300 0.007 0.000 2.729 117 Y HA 0.024 4.574 4.550 -0.000 0.000 0.331 117 Y C 0.880 176.747 175.900 -0.055 0.000 1.208 117 Y CA -0.554 57.522 58.100 -0.040 0.000 1.521 117 Y CB -0.040 38.391 38.460 -0.047 0.000 1.233 117 Y HN 0.662 nan 8.280 nan 0.000 0.539 118 K N 3.336 123.350 120.400 -0.642 0.000 3.077 118 K HA -0.311 4.009 4.320 -0.000 0.000 0.264 118 K C 1.171 177.637 176.600 -0.225 0.000 1.008 118 K CA 0.320 56.254 56.287 -0.588 0.000 0.740 118 K CB -1.431 30.428 32.500 -1.068 0.000 1.273 118 K HN 0.811 nan 8.250 nan 0.000 0.477 119 A N 0.818 123.522 122.820 -0.193 0.000 1.917 119 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 119 A C 1.984 179.543 177.584 -0.042 0.000 1.182 119 A CA 1.874 53.751 52.037 -0.265 0.000 0.633 119 A CB -0.168 18.527 19.000 -0.508 0.000 0.819 119 A HN 0.588 nan 8.150 nan 0.000 0.448 120 E N -0.689 119.485 120.200 -0.043 0.000 2.077 120 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 120 E C 2.050 178.682 176.600 0.053 0.000 0.989 120 E CA 1.418 57.832 56.400 0.024 0.000 0.800 120 E CB -0.174 29.518 29.700 -0.014 0.000 0.746 120 E HN 0.702 nan 8.360 nan 0.000 0.452 121 E N 0.821 121.029 120.200 0.013 0.000 2.110 121 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 121 E C 1.983 178.704 176.600 0.201 0.000 0.988 121 E CA 0.717 57.156 56.400 0.066 0.000 0.804 121 E CB -0.118 29.590 29.700 0.014 0.000 0.745 121 E HN 0.255 nan 8.360 nan 0.000 0.458 122 I N 0.817 121.588 120.570 0.335 0.000 2.151 122 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 122 I C 2.465 178.830 176.117 0.414 0.000 1.080 122 I CA 1.810 63.437 61.300 0.545 0.000 1.339 122 I CB -0.727 37.618 38.000 0.576 0.000 1.039 122 I HN 0.283 nan 8.210 nan 0.000 0.409 123 T N -2.219 112.527 114.554 0.320 0.000 3.007 123 T HA -0.079 4.270 4.350 -0.000 0.000 0.270 123 T C 1.592 176.366 174.700 0.123 0.000 1.107 123 T CA 0.737 62.983 62.100 0.244 0.000 1.118 123 T CB -0.217 68.796 68.868 0.242 0.000 0.889 123 T HN 0.289 nan 8.240 nan 0.000 0.506 124 E N 1.293 121.533 120.200 0.067 0.000 2.274 124 E HA 0.030 4.379 4.350 -0.000 0.000 0.194 124 E C 2.205 178.735 176.600 -0.116 0.000 0.996 124 E CA 0.707 57.097 56.400 -0.016 0.000 0.840 124 E CB 0.029 29.713 29.700 -0.028 0.000 0.772 124 E HN 0.626 nan 8.360 nan 0.000 0.491 125 R N -1.631 118.733 120.500 -0.227 0.000 2.257 125 R HA 0.124 4.464 4.340 -0.000 0.000 0.195 125 R C 0.544 176.469 176.300 -0.624 0.000 0.921 125 R CA 0.264 55.984 56.100 -0.633 0.000 1.069 125 R CB 0.801 30.316 30.300 -1.309 0.000 1.115 125 R HN -0.006 nan 8.270 nan 0.000 0.571 126 W N 0.515 121.871 121.300 0.094 0.000 2.962 126 W HA 0.375 5.034 4.660 -0.000 0.000 0.341 126 W C -0.483 176.095 176.519 0.098 0.000 1.155 126 W CA -0.877 56.525 57.345 0.095 0.000 1.165 126 W CB 1.189 30.713 29.460 0.107 0.000 1.435 126 W HN -0.269 nan 8.180 nan 0.000 0.546 127 T N 1.944 116.694 114.554 0.327 0.000 2.907 127 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 127 T C -0.120 174.690 174.700 0.182 0.000 1.017 127 T CA -0.067 62.155 62.100 0.202 0.000 1.118 127 T CB 0.959 69.929 68.868 0.170 0.000 0.948 127 T HN 0.089 nan 8.240 nan 0.000 0.531 128 V N 4.540 124.498 119.914 0.074 0.000 2.540 128 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 128 V C -0.238 175.745 176.094 -0.186 0.000 1.035 128 V CA -0.841 61.422 62.300 -0.062 0.000 0.873 128 V CB 1.710 33.404 31.823 -0.214 0.000 0.992 128 V HN 0.882 nan 8.190 nan 0.000 0.428 129 M N 4.465 123.901 119.600 -0.273 0.000 2.197 129 M HA 0.810 5.290 4.480 -0.000 0.000 0.301 129 M C -0.725 175.323 176.300 -0.420 0.000 0.987 129 M CA -0.552 54.577 55.300 -0.284 0.000 0.921 129 M CB 1.692 34.185 32.600 -0.179 0.000 1.569 129 M HN 0.733 nan 8.290 nan 0.000 0.431 130 A N 4.850 127.352 122.820 -0.530 0.000 2.256 130 A HA 0.621 4.940 4.320 -0.000 0.000 0.317 130 A C -0.750 176.606 177.584 -0.381 0.000 1.318 130 A CA -0.568 51.117 52.037 -0.587 0.000 0.894 130 A CB 0.094 18.370 19.000 -1.207 0.000 1.165 130 A HN 0.940 nan 8.150 nan 0.000 0.525 131 C N 4.274 123.402 119.300 -0.287 0.000 2.405 131 C HA 0.623 5.082 4.460 -0.000 0.000 0.365 131 C C -1.864 173.033 174.990 -0.154 0.000 1.233 131 C CA -0.801 58.095 59.018 -0.203 0.000 2.230 131 C CB 0.764 28.368 27.740 -0.227 0.000 2.443 131 C HN 0.729 nan 8.230 nan 0.000 0.556 132 P HA 0.258 nan 4.420 nan 0.000 0.279 132 P C -0.954 176.304 177.300 -0.070 0.000 1.239 132 P CA 0.023 63.079 63.100 -0.073 0.000 0.789 132 P CB 0.620 32.292 31.700 -0.048 0.000 0.933 133 E N 1.373 121.537 120.200 -0.059 0.000 2.089 133 E HA 0.353 4.702 4.350 -0.000 0.000 0.284 133 E C 1.241 177.822 176.600 -0.032 0.000 1.023 133 E CA -0.057 56.314 56.400 -0.048 0.000 0.819 133 E CB 0.454 30.122 29.700 -0.052 0.000 1.076 133 E HN 0.381 nan 8.360 nan 0.000 0.396 134 K N 2.233 122.620 120.400 -0.023 0.000 2.284 134 K HA 0.195 4.515 4.320 -0.000 0.000 0.198 134 K C 0.709 177.309 176.600 -0.001 0.000 1.048 134 K CA 0.925 57.206 56.287 -0.011 0.000 0.987 134 K CB 0.297 32.791 32.500 -0.009 0.000 0.800 134 K HN 0.280 nan 8.250 nan 0.000 0.486 140 T N 2.334 116.772 114.554 -0.192 0.000 2.929 140 T HA -0.053 4.297 4.350 -0.000 0.000 0.271 140 T C 1.495 176.058 174.700 -0.228 0.000 1.085 140 T CA 2.545 64.531 62.100 -0.190 0.000 1.125 140 T CB -0.709 68.081 68.868 -0.129 0.000 0.874 140 T HN 0.612 nan 8.240 nan 0.000 0.494 141 D N 0.500 120.721 120.400 -0.299 0.000 2.194 141 D HA 0.110 4.750 4.640 -0.000 0.000 0.204 141 D C 2.086 178.126 176.300 -0.435 0.000 0.964 141 D CA 1.037 54.800 54.000 -0.395 0.000 0.846 141 D CB -0.521 39.923 40.800 -0.594 0.000 0.962 141 D HN 0.625 nan 8.370 nan 0.000 0.490 142 I N -0.006 120.311 120.570 -0.422 0.000 2.142 142 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 142 I C 2.888 178.871 176.117 -0.224 0.000 1.078 142 I CA 1.104 62.261 61.300 -0.238 0.000 1.343 142 I CB -0.285 37.614 38.000 -0.169 0.000 1.046 142 I HN 0.097 nan 8.210 nan 0.000 0.405 143 R N 0.649 120.926 120.500 -0.372 0.000 2.103 143 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 143 R C 2.165 178.359 176.300 -0.176 0.000 1.142 143 R CA 1.681 57.519 56.100 -0.437 0.000 0.960 143 R CB -0.684 29.307 30.300 -0.515 0.000 0.858 143 R HN 0.380 nan 8.270 nan 0.000 0.439 144 N N 0.581 119.195 118.700 -0.143 0.000 2.120 144 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 144 N C 1.616 177.112 175.510 -0.023 0.000 1.024 144 N CA 1.582 54.589 53.050 -0.071 0.000 0.852 144 N CB -0.248 38.194 38.487 -0.076 0.000 1.003 144 N HN 0.256 nan 8.380 nan 0.000 0.424 145 A N 0.498 123.313 122.820 -0.009 0.000 1.929 145 A HA 0.007 4.326 4.320 -0.000 0.000 0.216 145 A C 2.358 179.977 177.584 0.058 0.000 1.176 145 A CA 0.708 52.783 52.037 0.065 0.000 0.628 145 A CB -0.543 18.567 19.000 0.184 0.000 0.816 145 A HN 0.243 nan 8.150 nan 0.000 0.444 146 L N -0.713 120.536 121.223 0.044 0.000 2.093 146 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 146 L C 2.459 179.368 176.870 0.064 0.000 1.085 146 L CA 1.250 56.131 54.840 0.068 0.000 0.755 146 L CB -0.336 41.785 42.059 0.103 0.000 0.904 146 L HN 0.515 nan 8.230 nan 0.000 0.435 147 I N -0.316 120.284 120.570 0.050 0.000 2.493 147 I HA -0.234 3.935 4.170 -0.000 0.000 0.254 147 I C 1.755 177.893 176.117 0.036 0.000 1.160 147 I CA 1.438 62.766 61.300 0.048 0.000 1.445 147 I CB 0.128 38.151 38.000 0.039 0.000 1.086 147 I HN 0.320 nan 8.210 nan 0.000 0.433 148 E N 0.205 120.425 120.200 0.033 0.000 2.481 148 E HA 0.165 4.514 4.350 -0.000 0.000 0.198 148 E C 1.133 177.752 176.600 0.032 0.000 1.027 148 E CA 0.500 56.917 56.400 0.029 0.000 0.900 148 E CB 0.561 30.276 29.700 0.026 0.000 0.993 148 E HN 0.612 nan 8.360 nan 0.000 0.482 149 G N 2.508 111.331 108.800 0.038 0.000 2.143 149 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.248 149 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.248 149 G C 0.077 174.998 174.900 0.036 0.000 0.991 149 G CA 0.400 45.521 45.100 0.036 0.000 0.689 149 G HN 0.148 nan 8.290 nan 0.000 0.522 150 K N 0.115 120.543 120.400 0.046 0.000 2.126 150 K HA 0.408 4.728 4.320 -0.000 0.000 0.257 150 K C 0.097 176.725 176.600 0.046 0.000 1.007 150 K CA -0.621 55.694 56.287 0.047 0.000 0.928 150 K CB 0.659 33.200 32.500 0.067 0.000 1.013 150 K HN 0.157 nan 8.250 nan 0.000 0.473 151 D N 1.826 122.233 120.400 0.012 0.000 2.450 151 D HA -0.025 4.615 4.640 -0.000 0.000 0.247 151 D C 0.415 176.679 176.300 -0.059 0.000 1.162 151 D CA 0.119 54.102 54.000 -0.029 0.000 0.879 151 D CB 0.413 41.171 40.800 -0.069 0.000 1.163 151 D HN 0.513 nan 8.370 nan 0.000 0.472 152 I N 0.467 121.023 120.570 -0.023 0.000 4.154 152 I HA 0.137 4.306 4.170 -0.000 0.000 0.334 152 I C 1.355 177.437 176.117 -0.059 0.000 1.371 152 I CA -0.285 61.029 61.300 0.024 0.000 1.110 152 I CB 0.156 38.262 38.000 0.176 0.000 1.085 152 I HN 0.237 nan 8.210 nan 0.000 0.398 153 S N 0.789 116.433 115.700 -0.093 0.000 2.500 153 S HA -0.148 4.322 4.470 -0.000 0.000 0.239 153 S C 1.774 176.321 174.600 -0.087 0.000 0.989 153 S CA 1.437 59.602 58.200 -0.058 0.000 0.951 153 S CB -1.139 62.033 63.200 -0.047 0.000 0.759 153 S HN 0.708 nan 8.310 nan 0.000 0.523 154 T N -3.199 111.221 114.554 -0.223 0.000 3.069 154 T HA 0.306 4.656 4.350 -0.000 0.000 0.252 154 T C 0.866 175.495 174.700 -0.119 0.000 1.053 154 T CA -0.350 61.627 62.100 -0.204 0.000 0.964 154 T CB -0.342 68.357 68.868 -0.283 0.000 1.005 154 T HN 0.362 nan 8.240 nan 0.000 0.532 155 Y N 1.263 121.577 120.300 0.023 0.000 2.507 155 Y HA 0.497 5.047 4.550 0.000 0.000 0.263 155 Y C 1.414 177.337 175.900 0.040 0.000 1.093 155 Y CA -0.788 57.323 58.100 0.018 0.000 1.285 155 Y CB 0.279 38.738 38.460 -0.002 0.000 1.115 155 Y HN 0.317 nan 8.280 nan 0.000 0.533 156 T N -1.170 113.503 114.554 0.198 0.000 2.681 156 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 156 T C -0.490 174.311 174.700 0.168 0.000 1.157 156 T CA -0.379 61.828 62.100 0.178 0.000 1.025 156 T CB 0.991 69.943 68.868 0.140 0.000 1.441 156 T HN 0.040 nan 8.240 nan 0.000 0.504 157 T N 0.788 115.475 114.554 0.221 0.000 2.882 157 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 157 T C -1.931 172.847 174.700 0.129 0.000 1.014 157 T CA -1.305 60.908 62.100 0.188 0.000 1.049 157 T CB 0.778 69.802 68.868 0.260 0.000 1.001 157 T HN 0.305 nan 8.240 nan 0.000 0.525 158 P HA -0.049 nan 4.420 nan 0.000 0.215 158 P C 1.532 178.868 177.300 0.061 0.000 1.153 158 P CA 1.159 64.295 63.100 0.061 0.000 0.853 158 P CB -0.192 31.532 31.700 0.041 0.000 0.788 159 T N -1.212 113.382 114.554 0.067 0.000 2.942 159 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 159 T C 1.835 176.575 174.700 0.066 0.000 1.062 159 T CA 0.801 62.935 62.100 0.056 0.000 1.139 159 T CB -0.909 67.987 68.868 0.047 0.000 0.883 159 T HN -0.116 nan 8.240 nan 0.000 0.468 160 V N 1.930 121.901 119.914 0.095 0.000 2.295 160 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 160 V C 2.707 178.847 176.094 0.077 0.000 1.049 160 V CA 1.871 64.224 62.300 0.088 0.000 1.024 160 V CB -0.920 30.967 31.823 0.106 0.000 0.648 160 V HN 0.448 nan 8.190 nan 0.000 0.447 161 S N -0.332 115.416 115.700 0.080 0.000 2.359 161 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 161 S C 1.899 176.533 174.600 0.058 0.000 1.035 161 S CA 1.825 60.068 58.200 0.072 0.000 1.018 161 S CB -0.368 62.869 63.200 0.062 0.000 0.876 161 S HN 0.704 nan 8.310 nan 0.000 0.448 162 E N 0.936 121.165 120.200 0.048 0.000 2.058 162 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 162 E C 2.104 178.724 176.600 0.034 0.000 0.997 162 E CA 1.131 57.553 56.400 0.036 0.000 0.801 162 E CB -0.352 29.366 29.700 0.030 0.000 0.746 162 E HN 0.421 nan 8.360 nan 0.000 0.450 163 L N 0.590 121.834 121.223 0.035 0.000 2.056 163 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 163 L C 2.498 179.386 176.870 0.030 0.000 1.078 163 L CA 0.695 55.550 54.840 0.025 0.000 0.749 163 L CB -0.337 41.734 42.059 0.020 0.000 0.901 163 L HN 0.152 nan 8.230 nan 0.000 0.433 164 L N -0.519 120.737 121.223 0.054 0.000 2.012 164 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 164 L C 2.479 179.390 176.870 0.068 0.000 1.073 164 L CA 1.439 56.328 54.840 0.081 0.000 0.748 164 L CB -0.429 41.707 42.059 0.129 0.000 0.891 164 L HN 0.259 nan 8.230 nan 0.000 0.431 165 L N -0.823 120.435 121.223 0.057 0.000 2.072 165 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 165 L C 2.280 179.168 176.870 0.030 0.000 1.079 165 L CA 1.100 55.968 54.840 0.047 0.000 0.752 165 L CB -0.523 41.561 42.059 0.042 0.000 0.906 165 L HN 0.297 nan 8.230 nan 0.000 0.436 166 N N 0.260 118.974 118.700 0.024 0.000 2.166 166 N HA -0.248 4.491 4.740 -0.000 0.000 0.186 166 N C 1.665 177.179 175.510 0.007 0.000 1.019 166 N CA 1.276 54.335 53.050 0.014 0.000 0.856 166 N CB 0.136 38.629 38.487 0.011 0.000 0.993 166 N HN 0.281 nan 8.380 nan 0.000 0.426 167 E N -1.191 119.011 120.200 0.003 0.000 2.481 167 E HA 0.152 4.502 4.350 -0.000 0.000 0.198 167 E C 0.312 176.904 176.600 -0.014 0.000 1.027 167 E CA 0.247 56.641 56.400 -0.011 0.000 0.900 167 E CB -0.092 29.593 29.700 -0.024 0.000 0.993 167 E HN 0.401 nan 8.360 nan 0.000 0.482 168 G N 1.935 110.737 108.800 0.003 0.000 2.283 168 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 168 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 168 G C 0.193 175.091 174.900 -0.003 0.000 1.029 168 G CA 0.411 45.517 45.100 0.011 0.000 0.840 168 G HN 0.263 nan 8.290 nan 0.000 0.505 169 L N -1.345 119.865 121.223 -0.022 0.000 2.525 169 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 169 L C 1.821 178.683 176.870 -0.013 0.000 1.218 169 L CA 0.381 55.140 54.840 -0.135 0.000 0.878 169 L CB -0.011 41.936 42.059 -0.186 0.000 1.127 169 L HN 0.454 nan 8.230 nan 0.000 0.492 170 Y N -0.273 120.031 120.300 0.006 0.000 2.802 170 Y HA -0.431 4.119 4.550 -0.000 0.000 0.485 170 Y C 2.202 178.106 175.900 0.006 0.000 1.190 170 Y CA 1.901 60.004 58.100 0.005 0.000 2.757 170 Y CB -1.209 37.254 38.460 0.005 0.000 0.919 170 Y HN 0.610 nan 8.280 nan 0.000 0.540 171 R N 0.994 121.587 120.500 0.154 0.000 2.092 171 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 171 R C 1.355 177.685 176.300 0.050 0.000 1.119 171 R CA 2.175 58.329 56.100 0.090 0.000 0.970 171 R CB -0.072 30.274 30.300 0.077 0.000 0.864 171 R HN 0.706 nan 8.270 nan 0.000 0.440 172 E N -1.637 118.580 120.200 0.028 0.000 2.474 172 E HA 0.092 4.441 4.350 -0.000 0.000 0.215 172 E C -0.245 176.349 176.600 -0.010 0.000 0.867 172 E CA 0.084 56.490 56.400 0.009 0.000 1.135 172 E CB 1.477 31.181 29.700 0.006 0.000 1.147 172 E HN 0.015 nan 8.360 nan 0.000 0.534 173 T N -0.580 113.953 114.554 -0.035 0.000 2.889 173 T HA 0.415 4.765 4.350 -0.000 0.000 0.315 173 T C -0.657 173.970 174.700 -0.122 0.000 1.291 173 T CA -0.540 61.524 62.100 -0.061 0.000 1.028 173 T CB 1.276 70.109 68.868 -0.058 0.000 1.235 173 T HN -0.000 nan 8.240 nan 0.000 0.491 174 L N 2.321 123.479 121.223 -0.108 0.000 2.781 174 L HA 0.264 4.604 4.340 -0.000 0.000 0.245 174 L C 1.938 178.738 176.870 -0.118 0.000 1.118 174 L CA 0.308 55.055 54.840 -0.155 0.000 0.918 174 L CB 0.578 42.585 42.059 -0.087 0.000 1.246 174 L HN 0.737 nan 8.230 nan 0.000 0.526 175 S N -1.933 113.721 115.700 -0.077 0.000 2.559 175 S HA 0.225 4.695 4.470 -0.000 0.000 0.226 175 S C 1.537 176.107 174.600 -0.050 0.000 1.030 175 S CA 0.478 58.646 58.200 -0.052 0.000 0.956 175 S CB 0.988 64.171 63.200 -0.029 0.000 0.900 175 S HN 0.348 nan 8.310 nan 0.000 0.510 176 G N 1.839 110.605 108.800 -0.058 0.000 2.196 176 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.268 176 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.268 176 G C 0.132 175.014 174.900 -0.030 0.000 0.975 176 G CA 0.867 45.939 45.100 -0.047 0.000 0.648 176 G HN 0.624 nan 8.290 nan 0.000 0.538 177 K N 0.000 120.385 120.400 -0.025 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 177 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 177 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543