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 1sb2_1_B DATA FIRST_RESID 2 DATA SEQUENCE FRcPTTWSAS KLYcYKPFKE KKTWIEAERF cAKQAENGHL VSIGSAAEAD DATA SEQUENCE FLDLVIVVNF XXXRYRAWTG LTERNLKWTN GASVSYENLY EPYIRKCFVV DATA SEQUENCE QPWEGKSKWY KADCEEKNAF LcKFPKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.801 175.800 0.002 0.000 0.967 2 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 2 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 3 R N 4.124 124.184 120.500 -0.734 0.000 2.221 3 R HA 0.509 4.808 4.340 -0.067 0.000 0.327 3 R C -0.465 175.464 176.300 -0.619 0.000 1.033 3 R CA -0.249 55.552 56.100 -0.498 0.000 0.887 3 R CB 0.629 30.730 30.300 -0.332 0.000 1.057 3 R HN 0.648 nan 8.270 nan 0.000 0.455 4 c N 6.589 125.092 118.600 -0.161 0.000 2.657 4 c HA 0.149 4.679 4.570 -0.067 0.000 0.420 4 c C -1.641 172.443 174.090 -0.009 0.000 1.323 4 c CA -0.933 55.403 56.329 0.012 0.000 1.894 4 c CB 0.040 42.632 42.510 0.137 0.000 2.681 4 c HN 0.641 nan 8.230 nan 0.000 0.613 5 P HA 0.055 nan 4.420 nan 0.000 0.267 5 P C -0.201 177.227 177.300 0.213 0.000 1.200 5 P CA 0.230 63.361 63.100 0.052 0.000 0.772 5 P CB 0.082 31.771 31.700 -0.019 0.000 0.855 6 T N 2.080 116.732 114.554 0.163 0.000 2.866 6 T HA 0.041 4.350 4.350 -0.067 0.000 0.293 6 T C 1.148 175.996 174.700 0.247 0.000 1.005 6 T CA 1.613 63.810 62.100 0.161 0.000 1.162 6 T CB -0.585 68.343 68.868 0.100 0.000 0.968 6 T HN 0.768 nan 8.240 nan 0.000 0.530 7 T N 1.041 115.695 114.554 0.168 0.000 5.695 7 T HA -0.136 4.173 4.350 -0.067 0.000 0.271 7 T C -0.191 174.518 174.700 0.015 0.000 2.205 7 T CA 0.694 62.831 62.100 0.062 0.000 3.761 7 T CB -1.470 67.414 68.868 0.026 0.000 0.610 7 T HN 0.629 nan 8.240 nan 0.000 0.922 8 W N 2.294 123.606 121.300 0.020 0.000 2.448 8 W HA 0.722 5.342 4.660 -0.068 0.000 0.339 8 W C 0.301 176.849 176.519 0.050 0.000 1.124 8 W CA -0.436 56.934 57.345 0.041 0.000 1.262 8 W CB 1.142 30.663 29.460 0.100 0.000 1.251 8 W HN 0.051 nan 8.180 nan 0.000 0.597 9 S N 1.414 117.294 115.700 0.300 0.000 2.475 9 S HA 0.756 5.186 4.470 -0.067 0.000 0.298 9 S C -0.409 174.457 174.600 0.444 0.000 1.119 9 S CA -0.788 57.575 58.200 0.272 0.000 1.085 9 S CB 1.233 64.510 63.200 0.128 0.000 1.028 9 S HN 0.495 nan 8.310 nan 0.000 0.489 10 A N 2.598 125.643 122.820 0.375 0.000 2.276 10 A HA 0.704 4.984 4.320 -0.067 0.000 0.316 10 A C 0.525 178.293 177.584 0.307 0.000 1.229 10 A CA -0.668 51.554 52.037 0.309 0.000 0.851 10 A CB 0.437 19.549 19.000 0.188 0.000 1.165 10 A HN 0.823 nan 8.150 nan 0.000 0.513 11 S N 2.030 117.809 115.700 0.132 0.000 2.666 11 S HA 0.332 4.761 4.470 -0.067 0.000 0.279 11 S C 1.238 175.804 174.600 -0.057 0.000 1.149 11 S CA 0.076 58.147 58.200 -0.215 0.000 1.020 11 S CB 0.644 63.600 63.200 -0.408 0.000 1.127 11 S HN 0.740 nan 8.310 nan 0.000 0.537 12 K N -0.515 119.830 120.400 -0.091 0.000 2.063 12 K HA 0.004 4.284 4.320 -0.067 0.000 0.208 12 K C 1.426 177.953 176.600 -0.122 0.000 1.048 12 K CA 1.625 57.870 56.287 -0.070 0.000 0.928 12 K CB -0.433 32.026 32.500 -0.067 0.000 0.713 12 K HN 0.693 nan 8.250 nan 0.000 0.442 13 L N -1.168 119.923 121.223 -0.221 0.000 2.781 13 L HA 0.238 4.538 4.340 -0.067 0.000 0.245 13 L C -0.163 176.269 176.870 -0.731 0.000 1.118 13 L CA -0.478 54.056 54.840 -0.511 0.000 0.918 13 L CB 0.469 42.074 42.059 -0.757 0.000 1.246 13 L HN 0.019 nan 8.230 nan 0.000 0.526 14 Y N -1.401 118.810 120.300 -0.149 0.000 2.609 14 Y HA 0.493 5.003 4.550 -0.066 0.000 0.342 14 Y C -0.324 175.375 175.900 -0.335 0.000 1.058 14 Y CA -1.135 56.768 58.100 -0.328 0.000 1.055 14 Y CB 1.756 39.902 38.460 -0.525 0.000 1.292 14 Y HN -0.253 nan 8.280 nan 0.000 0.476 15 c N 1.584 119.924 118.600 -0.435 0.000 2.417 15 c HA 0.684 5.213 4.570 -0.067 0.000 0.324 15 c C -1.163 172.849 174.090 -0.129 0.000 1.240 15 c CA -1.196 54.945 56.329 -0.313 0.000 1.632 15 c CB -0.431 41.541 42.510 -0.897 0.000 2.241 15 c HN 0.624 nan 8.230 nan 0.000 0.499 16 Y N 1.001 121.505 120.300 0.340 0.000 2.499 16 Y HA 0.721 5.230 4.550 -0.068 0.000 0.347 16 Y C 0.020 175.942 175.900 0.036 0.000 0.987 16 Y CA -0.862 57.403 58.100 0.276 0.000 1.044 16 Y CB 1.481 40.050 38.460 0.182 0.000 1.245 16 Y HN 0.603 nan 8.280 nan 0.000 0.461 17 K N 3.684 123.969 120.400 -0.191 0.000 2.561 17 K HA 0.437 4.717 4.320 -0.067 0.000 0.254 17 K C -3.441 172.796 176.600 -0.605 0.000 0.942 17 K CA -1.889 53.954 56.287 -0.740 0.000 0.818 17 K CB 2.452 33.846 32.500 -1.844 0.000 1.306 17 K HN 0.282 nan 8.250 nan 0.000 0.435 18 P HA 0.332 nan 4.420 nan 0.000 0.286 18 P C -1.177 175.671 177.300 -0.754 0.000 1.261 18 P CA -0.342 62.430 63.100 -0.546 0.000 0.821 18 P CB 0.570 31.871 31.700 -0.665 0.000 1.013 19 F N 1.572 121.177 119.950 -0.574 0.000 2.540 19 F HA 0.368 4.854 4.527 -0.068 0.000 0.317 19 F C 1.438 176.966 175.800 -0.452 0.000 1.104 19 F CA -0.580 57.035 58.000 -0.642 0.000 0.913 19 F CB 2.118 40.380 39.000 -1.230 0.000 1.170 19 F HN 0.090 nan 8.300 nan 0.000 0.450 20 K N 1.049 121.418 120.400 -0.050 0.000 2.323 20 K HA 0.030 4.310 4.320 -0.067 0.000 0.197 20 K C 0.282 176.868 176.600 -0.023 0.000 1.043 20 K CA 0.375 56.629 56.287 -0.056 0.000 0.997 20 K CB 0.051 32.496 32.500 -0.092 0.000 0.807 20 K HN 0.689 nan 8.250 nan 0.000 0.497 21 E N 2.055 122.267 120.200 0.021 0.000 2.417 21 E HA -0.024 4.285 4.350 -0.067 0.000 0.261 21 E C -0.716 175.981 176.600 0.161 0.000 1.000 21 E CA 0.308 56.748 56.400 0.067 0.000 0.919 21 E CB 0.382 30.116 29.700 0.057 0.000 0.955 21 E HN -0.077 nan 8.360 nan 0.000 0.455 22 K N 3.256 123.722 120.400 0.110 0.000 2.297 22 K HA 0.270 4.549 4.320 -0.067 0.000 0.286 22 K C -0.008 176.676 176.600 0.139 0.000 1.053 22 K CA -0.160 56.209 56.287 0.136 0.000 0.940 22 K CB 0.944 33.482 32.500 0.063 0.000 1.019 22 K HN 0.408 nan 8.250 nan 0.000 0.475 23 K N 0.966 121.482 120.400 0.194 0.000 2.508 23 K HA 0.192 4.472 4.320 -0.067 0.000 0.260 23 K C -0.342 176.406 176.600 0.247 0.000 0.949 23 K CA -0.780 55.562 56.287 0.092 0.000 0.834 23 K CB 2.016 34.414 32.500 -0.170 0.000 1.365 23 K HN 0.707 nan 8.250 nan 0.000 0.437 24 T N -2.077 112.560 114.554 0.137 0.000 2.795 24 T HA -0.041 4.268 4.350 -0.067 0.000 0.314 24 T C 1.051 175.664 174.700 -0.145 0.000 1.069 24 T CA -0.207 61.985 62.100 0.152 0.000 1.071 24 T CB 0.454 69.358 68.868 0.061 0.000 0.988 24 T HN 0.790 nan 8.240 nan 0.000 0.543 25 W N 1.539 122.419 121.300 -0.700 0.000 2.318 25 W HA -0.131 4.496 4.660 -0.054 0.000 0.313 25 W C 1.974 178.167 176.519 -0.544 0.000 1.221 25 W CA 1.256 57.904 57.345 -1.161 0.000 1.266 25 W CB -0.378 28.315 29.460 -1.280 0.000 1.150 25 W HN 0.695 nan 8.180 nan 0.000 0.496 26 I N 1.403 121.914 120.570 -0.097 0.000 2.353 26 I HA -0.226 3.903 4.170 -0.067 0.000 0.248 26 I C 2.518 178.480 176.117 -0.258 0.000 1.119 26 I CA 2.323 63.556 61.300 -0.112 0.000 1.417 26 I CB -0.782 37.264 38.000 0.077 0.000 1.078 26 I HN 0.302 nan 8.210 nan 0.000 0.421 27 E N 0.426 120.488 120.200 -0.229 0.000 2.285 27 E HA -0.094 4.216 4.350 -0.067 0.000 0.194 27 E C 2.006 178.383 176.600 -0.372 0.000 0.997 27 E CA 0.927 57.199 56.400 -0.215 0.000 0.845 27 E CB -0.415 29.210 29.700 -0.126 0.000 0.782 27 E HN 0.451 nan 8.360 nan 0.000 0.491 28 A N 1.883 124.343 122.820 -0.600 0.000 1.873 28 A HA -0.224 4.056 4.320 -0.067 0.000 0.215 28 A C 2.176 179.376 177.584 -0.640 0.000 1.186 28 A CA 1.635 53.084 52.037 -0.980 0.000 0.616 28 A CB -0.546 17.873 19.000 -0.969 0.000 0.823 28 A HN 0.301 nan 8.150 nan 0.000 0.442 29 E N -0.125 119.655 120.200 -0.700 0.000 2.058 29 E HA -0.224 4.086 4.350 -0.067 0.000 0.194 29 E C 2.084 178.527 176.600 -0.262 0.000 0.997 29 E CA 1.593 57.669 56.400 -0.540 0.000 0.801 29 E CB -0.174 29.015 29.700 -0.850 0.000 0.746 29 E HN 0.315 nan 8.360 nan 0.000 0.450 30 R N -0.499 119.860 120.500 -0.235 0.000 2.092 30 R HA -0.014 4.285 4.340 -0.067 0.000 0.231 30 R C 2.247 178.486 176.300 -0.101 0.000 1.119 30 R CA 1.212 57.230 56.100 -0.136 0.000 0.970 30 R CB -1.321 28.916 30.300 -0.106 0.000 0.864 30 R HN 0.347 nan 8.270 nan 0.000 0.440 31 F N 0.308 120.103 119.950 -0.258 0.000 2.095 31 F HA -0.310 4.177 4.527 -0.067 0.000 0.298 31 F C 2.069 177.795 175.800 -0.123 0.000 1.104 31 F CA 1.618 59.490 58.000 -0.214 0.000 1.232 31 F CB -0.229 38.579 39.000 -0.320 0.000 0.987 31 F HN -0.020 nan 8.300 nan 0.000 0.475 32 c N 0.337 119.027 118.600 0.150 0.000 2.425 32 c HA -0.092 4.437 4.570 -0.067 0.000 0.277 32 c C 3.112 177.198 174.090 -0.007 0.000 1.280 32 c CA 1.029 57.471 56.329 0.189 0.000 1.744 32 c CB -1.894 40.758 42.510 0.237 0.000 1.989 32 c HN 0.620 nan 8.230 nan 0.000 0.491 33 A N 0.406 123.153 122.820 -0.121 0.000 2.014 33 A HA -0.141 4.139 4.320 -0.067 0.000 0.218 33 A C 2.082 179.542 177.584 -0.206 0.000 1.163 33 A CA 1.322 53.231 52.037 -0.214 0.000 0.652 33 A CB -0.362 18.513 19.000 -0.208 0.000 0.808 33 A HN 0.702 nan 8.150 nan 0.000 0.449 34 K N -0.472 119.796 120.400 -0.220 0.000 2.217 34 K HA -0.068 4.212 4.320 -0.067 0.000 0.202 34 K C 1.939 178.382 176.600 -0.261 0.000 1.051 34 K CA 0.962 57.100 56.287 -0.249 0.000 0.952 34 K CB -0.007 32.304 32.500 -0.316 0.000 0.736 34 K HN 0.346 nan 8.250 nan 0.000 0.453 35 Q N -0.235 119.422 119.800 -0.239 0.000 2.224 35 Q HA 0.047 4.346 4.340 -0.067 0.000 0.203 35 Q C 0.289 176.060 176.000 -0.380 0.000 0.970 35 Q CA 0.789 56.484 55.803 -0.180 0.000 0.865 35 Q CB 0.329 29.165 28.738 0.162 0.000 0.922 35 Q HN 0.274 nan 8.270 nan 0.000 0.445 36 A N -0.200 122.358 122.820 -0.437 0.000 2.583 36 A HA 0.295 4.575 4.320 -0.067 0.000 0.292 36 A C -1.334 175.999 177.584 -0.417 0.000 1.045 36 A CA -0.783 50.866 52.037 -0.646 0.000 0.672 36 A CB 0.606 18.673 19.000 -1.555 0.000 1.283 36 A HN 0.052 nan 8.150 nan 0.000 0.419 37 E N 1.339 121.327 120.200 -0.353 0.000 2.480 37 E HA 0.102 4.412 4.350 -0.067 0.000 0.258 37 E C 0.028 176.531 176.600 -0.163 0.000 0.984 37 E CA 0.737 57.008 56.400 -0.215 0.000 0.930 37 E CB -0.043 29.558 29.700 -0.164 0.000 0.936 37 E HN 0.556 nan 8.360 nan 0.000 0.466 38 N N 2.003 120.624 118.700 -0.132 0.000 2.782 38 N HA -0.142 4.558 4.740 -0.067 0.000 0.251 38 N C -0.200 175.260 175.510 -0.083 0.000 1.101 38 N CA 0.995 54.011 53.050 -0.058 0.000 0.764 38 N CB -1.468 37.059 38.487 0.068 0.000 1.122 38 N HN 0.576 nan 8.380 nan 0.000 0.561 39 G N -0.787 107.888 108.800 -0.208 0.000 2.442 39 G HA2 0.427 4.346 3.960 -0.067 0.000 0.249 39 G HA3 0.427 4.346 3.960 -0.067 0.000 0.249 39 G C -0.276 174.396 174.900 -0.380 0.000 1.263 39 G CA 0.221 45.267 45.100 -0.090 0.000 0.846 39 G HN 0.479 nan 8.290 nan 0.000 0.555 40 H N -0.445 118.713 119.070 0.146 0.000 3.017 40 H HA 0.283 4.799 4.556 -0.067 0.000 0.346 40 H C -0.096 175.300 175.328 0.114 0.000 1.286 40 H CA -1.057 55.038 56.048 0.080 0.000 1.120 40 H CB 1.299 31.096 29.762 0.058 0.000 1.860 40 H HN 0.436 nan 8.280 nan 0.000 0.542 41 L N 1.270 122.597 121.223 0.174 0.000 2.554 41 L HA -0.047 4.252 4.340 -0.067 0.000 0.293 41 L C 0.429 177.409 176.870 0.183 0.000 1.252 41 L CA 0.131 55.065 54.840 0.156 0.000 0.862 41 L CB 0.191 42.257 42.059 0.011 0.000 1.113 41 L HN 0.315 nan 8.230 nan 0.000 0.510 42 V N 3.274 123.301 119.914 0.188 0.000 2.673 42 V HA 0.074 4.154 4.120 -0.067 0.000 0.303 42 V C 0.523 176.653 176.094 0.060 0.000 1.046 42 V CA 0.084 62.469 62.300 0.143 0.000 1.126 42 V CB 1.299 33.234 31.823 0.188 0.000 0.934 42 V HN 0.893 nan 8.190 nan 0.000 0.487 43 S N 7.180 122.884 115.700 0.008 0.000 2.549 43 S HA 0.748 5.178 4.470 -0.067 0.000 0.297 43 S C -0.743 173.842 174.600 -0.025 0.000 1.115 43 S CA -0.845 57.329 58.200 -0.044 0.000 1.059 43 S CB 1.634 64.805 63.200 -0.049 0.000 1.046 43 S HN 0.604 nan 8.310 nan 0.000 0.506 44 I N 2.132 122.687 120.570 -0.026 0.000 2.420 44 I HA 0.436 4.565 4.170 -0.067 0.000 0.282 44 I C 0.924 177.140 176.117 0.165 0.000 1.019 44 I CA -0.820 60.538 61.300 0.096 0.000 1.130 44 I CB 1.698 39.800 38.000 0.170 0.000 1.262 44 I HN 0.968 nan 8.210 nan 0.000 0.454 45 G N 3.699 112.574 108.800 0.126 0.000 3.020 45 G HA2 0.279 4.199 3.960 -0.067 0.000 0.217 45 G HA3 0.279 4.199 3.960 -0.067 0.000 0.217 45 G C 0.230 175.199 174.900 0.115 0.000 1.144 45 G CA 0.343 45.510 45.100 0.111 0.000 0.760 45 G HN 0.608 nan 8.290 nan 0.000 0.548 46 S N -2.490 113.288 115.700 0.130 0.000 2.595 46 S HA 0.608 5.038 4.470 -0.067 0.000 0.270 46 S C 0.858 175.523 174.600 0.109 0.000 1.145 46 S CA 0.262 58.523 58.200 0.101 0.000 0.825 46 S CB 1.102 64.351 63.200 0.081 0.000 1.107 46 S HN 0.615 nan 8.310 nan 0.000 0.461 47 A N 1.156 124.021 122.820 0.075 0.000 1.940 47 A HA 0.254 4.534 4.320 -0.067 0.000 0.219 47 A C 2.300 179.932 177.584 0.080 0.000 1.176 47 A CA 2.209 54.286 52.037 0.066 0.000 0.631 47 A CB -1.597 17.424 19.000 0.035 0.000 0.814 47 A HN 1.665 nan 8.150 nan 0.000 0.446 48 A N -0.436 122.430 122.820 0.077 0.000 1.902 48 A HA -0.172 4.108 4.320 -0.067 0.000 0.217 48 A C 2.026 179.679 177.584 0.115 0.000 1.181 48 A CA 1.809 53.897 52.037 0.085 0.000 0.623 48 A CB -0.517 18.524 19.000 0.068 0.000 0.818 48 A HN 0.675 nan 8.150 nan 0.000 0.443 49 E N -0.146 120.121 120.200 0.112 0.000 2.072 49 E HA -0.097 4.213 4.350 -0.067 0.000 0.191 49 E C 2.108 178.796 176.600 0.147 0.000 0.985 49 E CA 0.986 57.462 56.400 0.126 0.000 0.801 49 E CB -0.263 29.512 29.700 0.125 0.000 0.750 49 E HN 0.531 nan 8.360 nan 0.000 0.452 50 A N 1.196 124.112 122.820 0.161 0.000 1.908 50 A HA -0.227 4.053 4.320 -0.067 0.000 0.218 50 A C 1.838 179.494 177.584 0.120 0.000 1.181 50 A CA 1.950 54.095 52.037 0.181 0.000 0.627 50 A CB -0.536 18.591 19.000 0.211 0.000 0.818 50 A HN 0.274 nan 8.150 nan 0.000 0.445 51 D N -1.421 119.041 120.400 0.103 0.000 2.117 51 D HA -0.084 4.516 4.640 -0.067 0.000 0.198 51 D C 1.608 177.927 176.300 0.031 0.000 0.982 51 D CA 1.008 55.046 54.000 0.064 0.000 0.828 51 D CB -0.389 40.451 40.800 0.067 0.000 0.967 51 D HN 0.467 nan 8.370 nan 0.000 0.464 52 F N 1.028 120.931 119.950 -0.078 0.000 2.134 52 F HA -0.154 4.332 4.527 -0.068 0.000 0.299 52 F C 2.062 177.712 175.800 -0.250 0.000 1.097 52 F CA 0.760 58.668 58.000 -0.153 0.000 1.264 52 F CB -0.198 38.699 39.000 -0.171 0.000 1.001 52 F HN -0.095 nan 8.300 nan 0.000 0.479 53 L N 0.742 121.909 121.223 -0.093 0.000 2.083 53 L HA -0.220 4.080 4.340 -0.067 0.000 0.209 53 L C 1.886 178.601 176.870 -0.258 0.000 1.083 53 L CA 1.969 56.674 54.840 -0.224 0.000 0.752 53 L CB -1.160 40.856 42.059 -0.072 0.000 0.899 53 L HN 0.063 nan 8.230 nan 0.000 0.433 54 D N -0.565 119.742 120.400 -0.155 0.000 2.123 54 D HA -0.201 4.399 4.640 -0.067 0.000 0.196 54 D C 2.325 178.476 176.300 -0.247 0.000 0.992 54 D CA 1.511 55.420 54.000 -0.151 0.000 0.833 54 D CB -0.177 40.610 40.800 -0.022 0.000 0.954 54 D HN 0.371 nan 8.370 nan 0.000 0.455 55 L N 0.225 121.265 121.223 -0.305 0.000 2.046 55 L HA -0.137 4.162 4.340 -0.067 0.000 0.208 55 L C 2.544 179.154 176.870 -0.433 0.000 1.077 55 L CA 0.580 55.208 54.840 -0.353 0.000 0.747 55 L CB -0.482 41.326 42.059 -0.418 0.000 0.896 55 L HN -0.041 nan 8.230 nan 0.000 0.432 56 V N 0.435 120.011 119.914 -0.562 0.000 2.332 56 V HA -0.320 3.760 4.120 -0.067 0.000 0.248 56 V C 2.356 178.144 176.094 -0.510 0.000 1.055 56 V CA 1.949 63.942 62.300 -0.513 0.000 1.038 56 V CB -0.357 31.174 31.823 -0.486 0.000 0.651 56 V HN 0.318 nan 8.190 nan 0.000 0.450 57 I N -0.462 119.780 120.570 -0.547 0.000 2.142 57 I HA -0.204 3.926 4.170 -0.067 0.000 0.240 57 I C 2.364 178.139 176.117 -0.571 0.000 1.078 57 I CA 1.336 62.195 61.300 -0.735 0.000 1.343 57 I CB -0.438 37.063 38.000 -0.833 0.000 1.046 57 I HN 0.140 nan 8.210 nan 0.000 0.405 58 V N 0.336 120.040 119.914 -0.350 0.000 2.407 58 V HA -0.217 3.862 4.120 -0.067 0.000 0.248 58 V C 2.432 178.422 176.094 -0.173 0.000 1.055 58 V CA 1.358 63.550 62.300 -0.180 0.000 1.049 58 V CB -0.377 31.380 31.823 -0.109 0.000 0.662 58 V HN 0.249 nan 8.190 nan 0.000 0.455 59 V N 0.683 120.458 119.914 -0.232 0.000 2.392 59 V HA -0.280 3.800 4.120 -0.067 0.000 0.249 59 V C 2.058 178.039 176.094 -0.189 0.000 1.059 59 V CA 2.537 64.721 62.300 -0.194 0.000 1.051 59 V CB -0.880 30.811 31.823 -0.219 0.000 0.658 59 V HN 0.621 nan 8.190 nan 0.000 0.455 60 N N -1.774 116.743 118.700 -0.306 0.000 2.368 60 N HA 0.162 4.861 4.740 -0.067 0.000 0.176 60 N C 0.548 176.054 175.510 -0.007 0.000 1.021 60 N CA 0.469 53.339 53.050 -0.300 0.000 0.888 60 N CB 0.144 38.259 38.487 -0.621 0.000 0.995 60 N HN 0.427 nan 8.380 nan 0.000 0.437 66 Y N -1.044 119.250 120.300 -0.009 0.000 2.545 66 Y HA 0.903 5.413 4.550 -0.068 0.000 0.348 66 Y C -0.011 175.878 175.900 -0.019 0.000 1.002 66 Y CA -1.942 56.161 58.100 0.006 0.000 1.039 66 Y CB 2.308 40.910 38.460 0.237 0.000 1.271 66 Y HN 0.838 nan 8.280 nan 0.000 0.467 67 R N 1.991 122.572 120.500 0.135 0.000 2.531 67 R HA 0.833 5.132 4.340 -0.067 0.000 0.293 67 R C -1.998 174.332 176.300 0.050 0.000 1.124 67 R CA -0.512 55.602 56.100 0.023 0.000 0.945 67 R CB 1.301 31.515 30.300 -0.144 0.000 1.195 67 R HN 1.106 nan 8.270 nan 0.000 0.433 68 A N 3.716 126.616 122.820 0.133 0.000 2.422 68 A HA 0.456 4.736 4.320 -0.067 0.000 0.302 68 A C -1.507 176.186 177.584 0.182 0.000 1.041 68 A CA -0.678 51.443 52.037 0.139 0.000 0.708 68 A CB 0.663 19.803 19.000 0.234 0.000 1.257 68 A HN 0.755 nan 8.150 nan 0.000 0.414 69 W N 1.928 123.387 121.300 0.265 0.000 2.223 69 W HA 0.335 4.947 4.660 -0.080 0.000 0.334 69 W C 1.235 177.892 176.519 0.231 0.000 1.334 69 W CA 0.826 58.334 57.345 0.271 0.000 1.246 69 W CB 1.085 30.683 29.460 0.229 0.000 1.184 69 W HN 0.830 nan 8.180 nan 0.000 0.563 70 T N -0.292 114.598 114.554 0.559 0.000 2.923 70 T HA 0.477 4.787 4.350 -0.067 0.000 0.281 70 T C 1.033 175.996 174.700 0.438 0.000 0.995 70 T CA -0.346 61.949 62.100 0.325 0.000 0.985 70 T CB 1.488 70.390 68.868 0.056 0.000 1.114 70 T HN 0.515 nan 8.240 nan 0.000 0.548 71 G N -0.293 108.676 108.800 0.281 0.000 3.124 71 G HA2 0.280 4.200 3.960 -0.067 0.000 0.212 71 G HA3 0.280 4.200 3.960 -0.067 0.000 0.212 71 G C 0.117 175.243 174.900 0.377 0.000 1.181 71 G CA -0.214 45.113 45.100 0.378 0.000 0.803 71 G HN 0.583 nan 8.290 nan 0.000 0.529 72 L N 2.583 123.962 121.223 0.260 0.000 2.276 72 L HA 0.616 4.916 4.340 -0.067 0.000 0.286 72 L C 0.432 177.411 176.870 0.181 0.000 1.061 72 L CA -0.099 54.806 54.840 0.109 0.000 0.807 72 L CB 1.348 43.339 42.059 -0.113 0.000 1.177 72 L HN 0.106 nan 8.230 nan 0.000 0.429 73 T N 0.646 115.215 114.554 0.025 0.000 2.865 73 T HA 0.569 4.878 4.350 -0.067 0.000 0.294 73 T C -0.395 174.326 174.700 0.035 0.000 1.119 73 T CA -0.980 61.069 62.100 -0.085 0.000 1.007 73 T CB 1.131 69.649 68.868 -0.584 0.000 1.225 73 T HN 0.561 nan 8.240 nan 0.000 0.515 74 E N 0.627 120.841 120.200 0.022 0.000 2.313 74 E HA 0.377 4.687 4.350 -0.067 0.000 0.272 74 E C 0.092 176.706 176.600 0.023 0.000 1.038 74 E CA -0.740 55.702 56.400 0.071 0.000 0.863 74 E CB 1.137 30.872 29.700 0.058 0.000 1.060 74 E HN 0.374 nan 8.360 nan 0.000 0.402 75 R N 1.682 122.228 120.500 0.076 0.000 2.560 75 R HA 0.203 4.503 4.340 -0.067 0.000 0.270 75 R C 0.227 176.605 176.300 0.130 0.000 1.074 75 R CA -0.725 55.411 56.100 0.060 0.000 1.140 75 R CB 0.436 30.758 30.300 0.036 0.000 1.073 75 R HN 0.454 nan 8.270 nan 0.000 0.527 76 N N 1.240 119.982 118.700 0.070 0.000 2.416 76 N HA 0.003 4.703 4.740 -0.067 0.000 0.246 76 N C 0.049 175.490 175.510 -0.113 0.000 1.260 76 N CA 0.184 53.263 53.050 0.047 0.000 0.897 76 N CB 0.469 38.957 38.487 0.003 0.000 1.110 76 N HN 0.277 nan 8.380 nan 0.000 0.439 77 L N 1.155 122.181 121.223 -0.327 0.000 2.483 77 L HA 0.125 4.425 4.340 -0.067 0.000 0.276 77 L C 0.912 177.587 176.870 -0.326 0.000 1.213 77 L CA 0.610 55.166 54.840 -0.473 0.000 0.843 77 L CB 0.248 41.898 42.059 -0.681 0.000 1.107 77 L HN 0.363 nan 8.230 nan 0.000 0.487 78 K N 2.214 122.435 120.400 -0.298 0.000 2.535 78 K HA 0.269 4.549 4.320 -0.067 0.000 0.250 78 K C -1.393 175.119 176.600 -0.146 0.000 0.948 78 K CA -0.682 55.494 56.287 -0.185 0.000 0.796 78 K CB 1.199 33.658 32.500 -0.068 0.000 1.216 78 K HN 0.329 nan 8.250 nan 0.000 0.432 79 W N 2.130 123.411 121.300 -0.032 0.000 2.148 79 W HA -0.069 4.558 4.660 -0.055 0.000 0.347 79 W C 1.902 178.412 176.519 -0.016 0.000 1.288 79 W CA 0.187 57.519 57.345 -0.022 0.000 1.252 79 W CB 0.629 30.084 29.460 -0.008 0.000 1.156 79 W HN 0.723 nan 8.180 nan 0.000 0.580 80 T N -1.936 112.779 114.554 0.267 0.000 2.929 80 T HA -0.278 4.032 4.350 -0.067 0.000 0.271 80 T C 1.208 175.976 174.700 0.114 0.000 1.085 80 T CA 1.376 63.560 62.100 0.140 0.000 1.125 80 T CB -0.345 68.587 68.868 0.107 0.000 0.874 80 T HN 0.520 nan 8.240 nan 0.000 0.494 81 N N 1.626 120.405 118.700 0.132 0.000 2.461 81 N HA 0.187 4.887 4.740 -0.067 0.000 0.188 81 N C 1.556 177.114 175.510 0.081 0.000 1.134 81 N CA 0.769 53.864 53.050 0.074 0.000 0.878 81 N CB -0.541 37.962 38.487 0.026 0.000 0.972 81 N HN 0.652 nan 8.380 nan 0.000 0.456 82 G N -1.298 107.570 108.800 0.113 0.000 2.213 82 G HA2 -0.202 3.718 3.960 -0.067 0.000 0.236 82 G HA3 -0.202 3.718 3.960 -0.067 0.000 0.236 82 G C 0.248 175.218 174.900 0.117 0.000 0.991 82 G CA 0.156 45.310 45.100 0.092 0.000 0.629 82 G HN 0.814 nan 8.290 nan 0.000 0.517 83 A N 0.634 123.559 122.820 0.175 0.000 2.425 83 A HA 0.681 4.961 4.320 -0.067 0.000 0.249 83 A C 0.974 178.720 177.584 0.270 0.000 1.084 83 A CA 0.970 53.134 52.037 0.211 0.000 0.781 83 A CB 0.352 19.475 19.000 0.205 0.000 1.019 83 A HN 1.141 nan 8.150 nan 0.000 0.490 84 S N 0.230 116.037 115.700 0.179 0.000 2.568 84 S HA 0.219 4.648 4.470 -0.067 0.000 0.282 84 S C 0.247 174.953 174.600 0.177 0.000 1.338 84 S CA -0.422 57.848 58.200 0.117 0.000 1.045 84 S CB 0.656 63.903 63.200 0.079 0.000 0.873 84 S HN 0.549 nan 8.310 nan 0.000 0.516 85 V N 4.231 124.132 119.914 -0.022 0.000 2.338 85 V HA 0.100 4.179 4.120 -0.067 0.000 0.255 85 V C 1.128 177.254 176.094 0.054 0.000 1.082 85 V CA -0.009 62.261 62.300 -0.049 0.000 0.951 85 V CB -0.232 31.346 31.823 -0.409 0.000 1.102 85 V HN 1.063 nan 8.190 nan 0.000 0.489 86 S N 4.308 120.113 115.700 0.175 0.000 2.297 86 S HA 0.056 4.486 4.470 -0.067 0.000 0.200 86 S C 0.716 175.413 174.600 0.160 0.000 1.011 86 S CA 0.133 58.421 58.200 0.147 0.000 0.938 86 S CB -0.337 62.964 63.200 0.168 0.000 0.924 86 S HN 0.572 nan 8.310 nan 0.000 0.504 87 Y N 4.459 124.834 120.300 0.125 0.000 2.411 87 Y HA 0.386 4.902 4.550 -0.057 0.000 0.333 87 Y C 0.185 176.172 175.900 0.144 0.000 1.186 87 Y CA -0.095 58.075 58.100 0.116 0.000 1.381 87 Y CB 0.490 39.016 38.460 0.111 0.000 1.273 87 Y HN 0.550 nan 8.280 nan 0.000 0.546 88 E N 4.654 124.324 120.200 -0.884 0.000 2.408 88 E HA 0.189 4.499 4.350 -0.067 0.000 0.275 88 E C -1.790 174.327 176.600 -0.806 0.000 0.935 88 E CA -0.970 55.044 56.400 -0.643 0.000 0.775 88 E CB 1.646 31.183 29.700 -0.272 0.000 1.277 88 E HN 0.878 nan 8.360 nan 0.000 0.455 89 N N 3.070 121.567 118.700 -0.338 0.000 2.553 89 N HA 0.219 4.919 4.740 -0.067 0.000 0.298 89 N C -0.580 174.925 175.510 -0.009 0.000 1.596 89 N CA -0.229 52.752 53.050 -0.115 0.000 0.910 89 N CB 0.387 38.914 38.487 0.067 0.000 1.336 89 N HN 0.406 nan 8.380 nan 0.000 0.497 90 L N 1.478 122.678 121.223 -0.039 0.000 2.456 90 L HA -0.011 4.289 4.340 -0.067 0.000 0.272 90 L C 1.452 178.371 176.870 0.081 0.000 1.189 90 L CA 0.019 54.872 54.840 0.022 0.000 0.846 90 L CB 0.485 42.538 42.059 -0.010 0.000 1.111 90 L HN 0.360 nan 8.230 nan 0.000 0.475 91 Y N 2.091 122.387 120.300 -0.007 0.000 2.181 91 Y HA -0.086 4.433 4.550 -0.052 0.000 0.288 91 Y C 0.685 176.585 175.900 -0.000 0.000 1.146 91 Y CA 1.039 59.139 58.100 0.001 0.000 1.164 91 Y CB 0.482 38.946 38.460 0.007 0.000 0.982 91 Y HN 0.552 nan 8.280 nan 0.000 0.515 92 E N 0.685 120.854 120.200 -0.051 0.000 2.266 92 E HA 0.290 4.600 4.350 -0.067 0.000 0.268 92 E C -2.541 174.038 176.600 -0.035 0.000 0.879 92 E CA -2.591 53.728 56.400 -0.135 0.000 0.762 92 E CB 1.589 31.232 29.700 -0.094 0.000 1.199 92 E HN 0.032 nan 8.360 nan 0.000 0.422 93 P HA -0.064 nan 4.420 nan 0.000 0.268 93 P C -1.307 176.012 177.300 0.032 0.000 1.205 93 P CA 0.087 63.179 63.100 -0.015 0.000 0.771 93 P CB 0.193 31.866 31.700 -0.044 0.000 0.858 94 Y N 3.657 123.915 120.300 -0.072 0.000 2.404 94 Y HA 0.503 5.031 4.550 -0.037 0.000 0.344 94 Y C -0.589 175.270 175.900 -0.068 0.000 0.970 94 Y CA -0.397 57.662 58.100 -0.069 0.000 1.180 94 Y CB 0.187 38.596 38.460 -0.084 0.000 1.138 94 Y HN 0.203 nan 8.280 nan 0.000 0.510 95 I N 7.307 127.575 120.570 -0.504 0.000 2.410 95 I HA 0.390 4.520 4.170 -0.067 0.000 0.286 95 I C -0.411 175.384 176.117 -0.538 0.000 1.009 95 I CA -0.800 60.271 61.300 -0.382 0.000 1.111 95 I CB 1.383 39.255 38.000 -0.213 0.000 1.262 95 I HN 0.486 nan 8.210 nan 0.000 0.443 96 R N 5.668 125.894 120.500 -0.457 0.000 2.449 96 R HA 0.246 4.546 4.340 -0.067 0.000 0.296 96 R C -0.382 175.738 176.300 -0.300 0.000 1.047 96 R CA -0.276 55.593 56.100 -0.384 0.000 1.018 96 R CB 0.549 30.716 30.300 -0.221 0.000 0.962 96 R HN 0.356 nan 8.270 nan 0.000 0.428 97 K N 1.936 122.164 120.400 -0.287 0.000 2.211 97 K HA 0.459 4.739 4.320 -0.067 0.000 0.237 97 K C -0.207 176.200 176.600 -0.321 0.000 1.002 97 K CA -0.577 55.537 56.287 -0.288 0.000 0.885 97 K CB 1.668 33.972 32.500 -0.327 0.000 1.136 97 K HN 0.535 nan 8.250 nan 0.000 0.448 98 C N 0.165 119.281 119.300 -0.307 0.000 2.771 98 C HA 0.658 5.078 4.460 -0.067 0.000 0.333 98 C C -0.680 174.324 174.990 0.022 0.000 1.267 98 C CA -0.771 58.106 59.018 -0.234 0.000 1.721 98 C CB 0.405 27.744 27.740 -0.668 0.000 2.222 98 C HN 0.627 nan 8.230 nan 0.000 0.485 99 F N 0.996 121.153 119.950 0.346 0.000 2.507 99 F HA 0.583 5.079 4.527 -0.052 0.000 0.325 99 F C 0.368 176.471 175.800 0.504 0.000 1.116 99 F CA -0.637 57.593 58.000 0.384 0.000 0.930 99 F CB 1.396 40.543 39.000 0.245 0.000 1.146 99 F HN 0.483 nan 8.300 nan 0.000 0.447 100 V N 1.590 121.800 119.914 0.494 0.000 2.834 100 V HA 0.766 4.846 4.120 -0.067 0.000 0.313 100 V C -0.756 175.579 176.094 0.402 0.000 1.060 100 V CA -0.879 61.605 62.300 0.307 0.000 0.989 100 V CB 1.653 33.450 31.823 -0.043 0.000 1.041 100 V HN 0.591 nan 8.190 nan 0.000 0.459 101 V N 3.347 123.469 119.914 0.347 0.000 2.532 101 V HA 0.617 4.697 4.120 -0.067 0.000 0.295 101 V C -0.234 176.102 176.094 0.403 0.000 1.041 101 V CA -0.038 62.538 62.300 0.462 0.000 0.926 101 V CB 1.410 33.472 31.823 0.399 0.000 0.992 101 V HN 1.152 nan 8.190 nan 0.000 0.457 102 Q N 6.319 126.328 119.800 0.348 0.000 2.456 102 Q HA 0.501 4.801 4.340 -0.067 0.000 0.284 102 Q C -2.829 173.109 176.000 -0.103 0.000 1.061 102 Q CA -1.995 53.745 55.803 -0.105 0.000 0.799 102 Q CB 2.840 31.371 28.738 -0.344 0.000 1.445 102 Q HN 0.520 nan 8.270 nan 0.000 0.411 103 P HA 0.108 nan 4.420 nan 0.000 0.276 103 P C -1.236 176.053 177.300 -0.019 0.000 1.230 103 P CA 0.385 63.368 63.100 -0.195 0.000 0.776 103 P CB -0.011 31.493 31.700 -0.328 0.000 0.888 104 W N 0.177 121.522 121.300 0.074 0.000 2.802 104 W HA 0.543 5.162 4.660 -0.067 0.000 0.331 104 W C 0.409 176.961 176.519 0.054 0.000 1.021 104 W CA -0.428 56.966 57.345 0.082 0.000 1.259 104 W CB -0.546 nan 29.460 nan 0.000 1.323 104 W HN 0.700 nan 8.180 nan 0.000 0.432 105 E N 1.494 121.714 120.200 0.034 0.000 2.149 105 E HA 0.201 4.510 4.350 -0.067 0.000 0.191 105 E C 2.131 178.750 176.600 0.032 0.000 1.384 105 E CA 2.105 58.520 56.400 0.025 0.000 0.698 105 E CB -1.532 nan 29.700 nan 0.000 1.086 105 E HN 3.128 nan 8.360 nan 0.000 0.338 106 G N -2.937 105.888 108.800 0.041 0.000 2.267 106 G HA2 0.076 3.995 3.960 -0.067 0.000 0.257 106 G HA3 0.076 3.995 3.960 -0.067 0.000 0.257 106 G C 0.988 175.928 174.900 0.067 0.000 0.998 106 G CA 1.960 47.089 45.100 0.049 0.000 0.620 106 G HN 2.114 nan 8.290 nan 0.000 0.529 107 K N -0.070 120.374 120.400 0.073 0.000 2.642 107 K HA 0.947 5.226 4.320 -0.067 0.000 0.273 107 K C 0.729 177.422 176.600 0.155 0.000 1.029 107 K CA 0.808 57.152 56.287 0.096 0.000 1.071 107 K CB 0.423 nan 32.500 nan 0.000 1.451 107 K HN 1.823 nan 8.250 nan 0.000 0.559 108 S N -0.443 115.376 115.700 0.198 0.000 2.638 108 S HA 0.797 5.226 4.470 -0.067 0.000 0.302 108 S C -0.821 173.922 174.600 0.239 0.000 1.096 108 S CA -0.834 57.536 58.200 0.284 0.000 0.953 108 S CB 1.568 65.038 63.200 0.450 0.000 1.107 108 S HN 0.479 nan 8.310 nan 0.000 0.503 109 K N 0.240 120.831 120.400 0.318 0.000 2.395 109 K HA 0.433 4.713 4.320 -0.067 0.000 0.247 109 K C -1.611 175.258 176.600 0.449 0.000 0.973 109 K CA -0.384 55.988 56.287 0.141 0.000 0.828 109 K CB 1.395 33.859 32.500 -0.060 0.000 1.272 109 K HN 0.739 nan 8.250 nan 0.000 0.439 110 W N 1.826 123.143 121.300 0.028 0.000 2.391 110 W HA 0.356 4.972 4.660 -0.074 0.000 0.311 110 W C -0.454 176.159 176.519 0.156 0.000 1.087 110 W CA -0.855 56.612 57.345 0.203 0.000 1.209 110 W CB -0.260 29.288 29.460 0.145 0.000 1.273 110 W HN 0.348 nan 8.180 nan 0.000 0.482 111 Y N 1.308 121.922 120.300 0.523 0.000 2.393 111 Y HA 0.336 4.842 4.550 -0.074 0.000 0.341 111 Y C 0.702 176.665 175.900 0.106 0.000 0.988 111 Y CA -1.496 56.780 58.100 0.294 0.000 1.078 111 Y CB 1.563 40.101 38.460 0.131 0.000 1.203 111 Y HN 0.188 nan 8.280 nan 0.000 0.453 112 K N 1.971 122.350 120.400 -0.034 0.000 2.382 112 K HA 0.598 4.878 4.320 -0.067 0.000 0.275 112 K C -0.506 176.006 176.600 -0.146 0.000 1.009 112 K CA 0.003 56.013 56.287 -0.461 0.000 0.970 112 K CB 0.435 32.717 32.500 -0.362 0.000 0.934 112 K HN 0.786 nan 8.250 nan 0.000 0.479 113 A N 2.249 124.997 122.820 -0.121 0.000 2.587 113 A HA 0.194 4.474 4.320 -0.067 0.000 0.293 113 A C -1.381 176.263 177.584 0.100 0.000 1.087 113 A CA -0.848 51.209 52.037 0.035 0.000 0.692 113 A CB 1.285 20.317 19.000 0.053 0.000 1.291 113 A HN 0.701 nan 8.150 nan 0.000 0.407 114 D N 0.806 121.266 120.400 0.100 0.000 2.472 114 D HA 0.047 4.646 4.640 -0.067 0.000 0.248 114 D C 1.203 177.650 176.300 0.245 0.000 1.174 114 D CA -0.053 54.005 54.000 0.097 0.000 0.883 114 D CB 0.677 41.516 40.800 0.064 0.000 1.149 114 D HN 0.426 nan 8.370 nan 0.000 0.488 115 C N 3.473 122.818 119.300 0.075 0.000 2.422 115 C HA -0.072 4.348 4.460 -0.067 0.000 0.286 115 C C 1.938 176.978 174.990 0.083 0.000 1.412 115 C CA 0.216 59.213 59.018 -0.035 0.000 1.786 115 C CB -0.567 27.063 27.740 -0.183 0.000 1.835 115 C HN 0.651 nan 8.230 nan 0.000 0.533 116 E N 0.586 120.862 120.200 0.127 0.000 2.472 116 E HA 0.029 4.338 4.350 -0.067 0.000 0.196 116 E C 0.689 177.404 176.600 0.190 0.000 1.033 116 E CA -0.087 56.387 56.400 0.123 0.000 0.886 116 E CB -0.008 29.730 29.700 0.062 0.000 0.944 116 E HN 0.716 nan 8.360 nan 0.000 0.492 117 E N 2.167 122.535 120.200 0.281 0.000 2.414 117 E HA -0.010 4.300 4.350 -0.067 0.000 0.263 117 E C -0.422 176.391 176.600 0.355 0.000 1.000 117 E CA 0.110 56.661 56.400 0.252 0.000 0.914 117 E CB 0.570 30.387 29.700 0.195 0.000 0.948 117 E HN -0.145 nan 8.360 nan 0.000 0.444 118 K N 4.009 124.527 120.400 0.197 0.000 2.258 118 K HA 0.306 4.585 4.320 -0.067 0.000 0.284 118 K C -0.457 176.197 176.600 0.089 0.000 1.051 118 K CA -0.486 55.923 56.287 0.202 0.000 0.923 118 K CB 0.783 33.350 32.500 0.113 0.000 1.046 118 K HN 0.446 nan 8.250 nan 0.000 0.474 119 N N 0.546 119.304 118.700 0.098 0.000 2.455 119 N HA 0.291 4.991 4.740 -0.067 0.000 0.278 119 N C -0.799 174.776 175.510 0.107 0.000 1.291 119 N CA -0.615 52.356 53.050 -0.131 0.000 0.780 119 N CB 1.883 39.931 38.487 -0.732 0.000 1.520 119 N HN 0.585 nan 8.380 nan 0.000 0.486 120 A N 0.404 123.264 122.820 0.066 0.000 2.504 120 A HA 0.445 4.725 4.320 -0.067 0.000 0.242 120 A C -0.465 177.325 177.584 0.344 0.000 1.100 120 A CA 0.592 52.728 52.037 0.165 0.000 0.786 120 A CB -0.414 18.622 19.000 0.061 0.000 1.050 120 A HN 0.593 nan 8.150 nan 0.000 0.512 121 F N -2.799 117.264 119.950 0.189 0.000 2.686 121 F HA 0.701 5.187 4.527 -0.068 0.000 0.311 121 F C -1.453 174.482 175.800 0.225 0.000 1.128 121 F CA -1.369 56.773 58.000 0.236 0.000 0.946 121 F CB 1.152 40.299 39.000 0.245 0.000 1.336 121 F HN 0.363 nan 8.300 nan 0.000 0.457 122 L N 2.449 123.874 121.223 0.338 0.000 2.349 122 L HA 0.647 4.947 4.340 -0.067 0.000 0.278 122 L C -0.995 176.077 176.870 0.337 0.000 0.996 122 L CA -0.579 54.385 54.840 0.207 0.000 0.825 122 L CB 1.752 43.899 42.059 0.147 0.000 1.243 122 L HN 0.826 nan 8.230 nan 0.000 0.412 123 c N 2.517 121.330 118.600 0.355 0.000 2.391 123 c HA 0.645 5.175 4.570 -0.067 0.000 0.339 123 c C 0.154 174.505 174.090 0.434 0.000 1.205 123 c CA -0.768 55.839 56.329 0.464 0.000 1.937 123 c CB 1.545 44.471 42.510 0.693 0.000 2.341 123 c HN 0.748 nan 8.230 nan 0.000 0.516 124 K N 1.604 122.239 120.400 0.392 0.000 2.469 124 K HA 0.781 5.061 4.320 -0.067 0.000 0.254 124 K C -1.482 175.298 176.600 0.299 0.000 0.939 124 K CA -0.374 56.008 56.287 0.158 0.000 0.812 124 K CB 1.549 33.999 32.500 -0.083 0.000 1.301 124 K HN 0.745 nan 8.250 nan 0.000 0.433 125 F N 0.679 120.677 119.950 0.081 0.000 2.619 125 F HA 0.603 5.089 4.527 -0.068 0.000 0.308 125 F C -2.896 172.961 175.800 0.095 0.000 1.097 125 F CA -2.516 55.515 58.000 0.051 0.000 0.953 125 F CB 1.571 40.538 39.000 -0.054 0.000 1.287 125 F HN 0.290 nan 8.300 nan 0.000 0.446 126 P HA 0.140 nan 4.420 nan 0.000 0.276 126 P C -1.106 176.172 177.300 -0.038 0.000 1.230 126 P CA -0.222 62.923 63.100 0.076 0.000 0.776 126 P CB 1.164 32.898 31.700 0.056 0.000 0.888 127 K N 3.230 123.470 120.400 -0.267 0.000 2.414 127 K HA 0.481 4.760 4.320 -0.067 0.000 0.272 127 K C -1.628 174.656 176.600 -0.527 0.000 0.993 127 K CA 0.265 56.267 56.287 -0.475 0.000 0.964 127 K CB -0.978 31.272 32.500 -0.418 0.000 0.925 127 K HN 0.619 nan 8.250 nan 0.000 0.487 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P CA 0.000 62.748 63.100 -0.586 0.000 0.800 128 P CB 0.000 31.512 31.700 -0.313 0.000 0.726