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 135l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.522 176.600 -0.129 0.000 0.988 1 K CA 0.000 56.148 56.287 -0.232 0.000 0.838 1 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 2 V N 2.157 122.027 119.914 -0.074 0.000 2.370 2 V HA 0.495 4.613 4.120 -0.003 0.000 0.283 2 V C -1.245 174.861 176.094 0.020 0.000 1.023 2 V CA -0.323 62.010 62.300 0.055 0.000 0.857 2 V CB 0.397 32.266 31.823 0.077 0.000 0.985 2 V HN 0.688 nan 8.190 nan 0.000 0.443 3 Y N 4.428 124.735 120.300 0.012 0.000 2.411 3 Y HA 0.557 5.105 4.550 -0.003 0.000 0.333 3 Y C 1.424 177.245 175.900 -0.131 0.000 1.186 3 Y CA 1.343 59.391 58.100 -0.087 0.000 1.381 3 Y CB 1.116 39.472 38.460 -0.173 0.000 1.273 3 Y HN 0.922 nan 8.280 nan 0.000 0.546 4 G N 2.434 111.225 108.800 -0.016 0.000 2.606 4 G HA2 0.094 4.053 3.960 -0.003 0.000 0.252 4 G HA3 0.094 4.053 3.960 -0.003 0.000 0.252 4 G C 0.838 175.562 174.900 -0.293 0.000 1.206 4 G CA -0.538 44.524 45.100 -0.064 0.000 0.861 4 G HN 0.841 nan 8.290 nan 0.000 0.561 5 R N -0.295 120.040 120.500 -0.274 0.000 2.070 5 R HA -0.109 4.229 4.340 -0.003 0.000 0.233 5 R C 2.346 178.533 176.300 -0.188 0.000 1.137 5 R CA 2.044 57.931 56.100 -0.356 0.000 0.945 5 R CB -0.627 29.731 30.300 0.097 0.000 0.845 5 R HN 0.526 nan 8.270 nan 0.000 0.430 6 c N 0.608 119.169 118.600 -0.065 0.000 2.446 6 c HA 0.021 4.590 4.570 -0.003 0.000 0.279 6 c C 2.469 176.538 174.090 -0.036 0.000 1.366 6 c CA 0.401 56.713 56.329 -0.028 0.000 1.763 6 c CB -0.640 41.868 42.510 -0.003 0.000 1.929 6 c HN 0.642 nan 8.230 nan 0.000 0.509 7 E N 0.690 120.871 120.200 -0.032 0.000 2.077 7 E HA -0.185 4.164 4.350 -0.003 0.000 0.193 7 E C 2.184 178.819 176.600 0.059 0.000 0.989 7 E CA 0.883 57.302 56.400 0.031 0.000 0.800 7 E CB -0.177 29.552 29.700 0.047 0.000 0.746 7 E HN 0.586 nan 8.360 nan 0.000 0.452 8 L N 0.408 121.599 121.223 -0.055 0.000 2.017 8 L HA -0.155 4.184 4.340 -0.003 0.000 0.208 8 L C 2.539 179.290 176.870 -0.199 0.000 1.073 8 L CA 1.457 56.123 54.840 -0.290 0.000 0.745 8 L CB -0.600 41.148 42.059 -0.519 0.000 0.894 8 L HN 0.233 nan 8.230 nan 0.000 0.432 9 A N -0.142 122.603 122.820 -0.126 0.000 1.917 9 A HA -0.246 4.073 4.320 -0.003 0.000 0.219 9 A C 2.414 179.967 177.584 -0.050 0.000 1.182 9 A CA 1.995 54.001 52.037 -0.052 0.000 0.633 9 A CB -0.771 18.232 19.000 0.004 0.000 0.819 9 A HN 0.566 nan 8.150 nan 0.000 0.448 10 A N -0.370 122.425 122.820 -0.041 0.000 1.898 10 A HA 0.222 4.540 4.320 -0.003 0.000 0.216 10 A C 2.521 180.077 177.584 -0.047 0.000 1.181 10 A CA 1.956 53.974 52.037 -0.031 0.000 0.620 10 A CB -1.046 17.947 19.000 -0.013 0.000 0.819 10 A HN 1.102 nan 8.150 nan 0.000 0.442 11 A N -0.439 122.349 122.820 -0.054 0.000 1.908 11 A HA -0.178 4.141 4.320 -0.003 0.000 0.218 11 A C 2.266 179.774 177.584 -0.126 0.000 1.181 11 A CA 1.960 53.953 52.037 -0.073 0.000 0.627 11 A CB -0.551 18.398 19.000 -0.085 0.000 0.818 11 A HN 0.539 nan 8.150 nan 0.000 0.445 12 M N -1.230 118.275 119.600 -0.159 0.000 2.200 12 M HA -0.102 4.377 4.480 -0.003 0.000 0.265 12 M C 2.260 178.457 176.300 -0.172 0.000 1.066 12 M CA 1.799 56.981 55.300 -0.197 0.000 1.127 12 M CB -0.221 32.264 32.600 -0.193 0.000 1.379 12 M HN 0.485 nan 8.290 nan 0.000 0.420 13 K N 0.676 121.011 120.400 -0.108 0.000 2.057 13 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 13 K C 1.874 178.425 176.600 -0.082 0.000 1.050 13 K CA 1.305 57.544 56.287 -0.080 0.000 0.935 13 K CB 0.069 32.544 32.500 -0.042 0.000 0.715 13 K HN 0.225 nan 8.250 nan 0.000 0.439 14 R N 0.149 120.603 120.500 -0.076 0.000 2.285 14 R HA 0.002 4.341 4.340 -0.003 0.000 0.213 14 R C 1.411 177.660 176.300 -0.085 0.000 1.068 14 R CA 0.566 56.627 56.100 -0.065 0.000 1.004 14 R CB 0.029 30.299 30.300 -0.050 0.000 0.873 14 R HN 0.233 nan 8.270 nan 0.000 0.467 15 L N -0.465 120.683 121.223 -0.125 0.000 2.700 15 L HA 0.250 4.589 4.340 -0.003 0.000 0.234 15 L C 0.743 177.497 176.870 -0.193 0.000 1.156 15 L CA 0.012 54.760 54.840 -0.154 0.000 0.946 15 L CB 0.781 42.730 42.059 -0.183 0.000 1.216 15 L HN 0.368 nan 8.230 nan 0.000 0.493 16 G N -0.063 108.640 108.800 -0.161 0.000 2.132 16 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.234 16 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.234 16 G C 0.666 175.447 174.900 -0.198 0.000 0.989 16 G CA 0.100 45.117 45.100 -0.138 0.000 0.676 16 G HN 0.307 nan 8.290 nan 0.000 0.522 17 L N -0.068 120.968 121.223 -0.312 0.000 2.446 17 L HA 0.174 4.513 4.340 -0.003 0.000 0.219 17 L C 1.165 177.931 176.870 -0.173 0.000 1.116 17 L CA 0.142 54.679 54.840 -0.506 0.000 0.844 17 L CB 0.027 41.539 42.059 -0.912 0.000 0.970 17 L HN 0.199 nan 8.230 nan 0.000 0.457 18 D N 1.322 121.702 120.400 -0.035 0.000 2.382 18 D HA -0.014 4.624 4.640 -0.003 0.000 0.259 18 D C 0.303 176.685 176.300 0.137 0.000 1.224 18 D CA 0.475 54.529 54.000 0.089 0.000 0.894 18 D CB 0.027 40.854 40.800 0.045 0.000 1.127 18 D HN 0.159 nan 8.370 nan 0.000 0.487 19 N N 1.806 120.643 118.700 0.228 0.000 2.776 19 N HA -0.308 4.431 4.740 -0.003 0.000 0.250 19 N C -0.855 174.790 175.510 0.225 0.000 1.112 19 N CA 0.166 53.338 53.050 0.203 0.000 0.733 19 N CB -1.604 36.943 38.487 0.101 0.000 1.097 19 N HN 0.450 nan 8.380 nan 0.000 0.558 20 Y N 1.851 122.279 120.300 0.213 0.000 2.496 20 Y HA 0.168 4.716 4.550 -0.003 0.000 0.334 20 Y C 1.111 177.212 175.900 0.335 0.000 1.080 20 Y CA 0.159 58.370 58.100 0.185 0.000 1.355 20 Y CB 0.323 38.818 38.460 0.059 0.000 1.193 20 Y HN 0.075 nan 8.280 nan 0.000 0.523 21 R N 4.220 124.509 120.500 -0.351 0.000 3.502 21 R HA -0.251 4.087 4.340 -0.003 0.000 0.266 21 R C 0.999 177.229 176.300 -0.116 0.000 1.077 21 R CA 0.935 56.915 56.100 -0.201 0.000 0.718 21 R CB -1.881 28.349 30.300 -0.116 0.000 1.120 21 R HN 1.304 nan 8.270 nan 0.000 0.457 22 G N -1.824 106.925 108.800 -0.084 0.000 2.176 22 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.253 22 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.253 22 G C -0.280 174.506 174.900 -0.189 0.000 0.979 22 G CA 0.296 45.293 45.100 -0.171 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.530 23 Y N 2.264 122.658 120.300 0.156 0.000 2.335 23 Y HA 0.556 5.104 4.550 -0.003 0.000 0.339 23 Y C 1.179 177.237 175.900 0.263 0.000 0.987 23 Y CA -0.309 57.880 58.100 0.148 0.000 1.140 23 Y CB 1.349 39.797 38.460 -0.020 0.000 1.173 23 Y HN 0.365 nan 8.280 nan 0.000 0.486 24 S N 2.903 118.801 115.700 0.330 0.000 2.596 24 S HA 0.086 4.554 4.470 -0.003 0.000 0.260 24 S C 1.241 176.066 174.600 0.374 0.000 1.336 24 S CA -0.743 57.627 58.200 0.284 0.000 0.993 24 S CB 0.679 63.993 63.200 0.190 0.000 0.923 24 S HN 0.888 nan 8.310 nan 0.000 0.567 25 L N 1.176 122.581 121.223 0.302 0.000 2.042 25 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 25 L C 2.572 179.641 176.870 0.332 0.000 1.076 25 L CA 1.987 57.028 54.840 0.335 0.000 0.749 25 L CB -1.413 40.745 42.059 0.165 0.000 0.893 25 L HN 1.047 nan 8.230 nan 0.000 0.432 26 G N -0.485 108.492 108.800 0.294 0.000 2.462 26 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.220 26 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.220 26 G C 1.331 176.375 174.900 0.241 0.000 1.121 26 G CA 0.638 45.939 45.100 0.335 0.000 0.758 26 G HN 0.419 nan 8.290 nan 0.000 0.559 27 N N 0.250 119.061 118.700 0.184 0.000 2.104 27 N HA -0.129 4.609 4.740 -0.003 0.000 0.190 27 N C 1.943 177.315 175.510 -0.230 0.000 1.024 27 N CA 1.349 54.416 53.050 0.029 0.000 0.853 27 N CB -0.290 38.084 38.487 -0.188 0.000 1.008 27 N HN 0.616 nan 8.380 nan 0.000 0.424 28 W N 0.955 122.191 121.300 -0.106 0.000 2.453 28 W HA 0.025 4.684 4.660 -0.001 0.000 0.289 28 W C 2.347 178.747 176.519 -0.198 0.000 1.215 28 W CA -0.070 57.123 57.345 -0.252 0.000 1.297 28 W CB -0.698 28.625 29.460 -0.228 0.000 1.113 28 W HN -0.200 nan 8.180 nan 0.000 0.551 29 V N -0.337 119.637 119.914 0.100 0.000 2.307 29 V HA -0.331 3.788 4.120 -0.003 0.000 0.245 29 V C 2.189 178.194 176.094 -0.148 0.000 1.045 29 V CA 1.770 64.114 62.300 0.074 0.000 1.024 29 V CB -1.261 30.674 31.823 0.188 0.000 0.651 29 V HN 0.406 nan 8.190 nan 0.000 0.449 30 c N 0.439 118.768 118.600 -0.452 0.000 2.429 30 c HA -0.122 4.446 4.570 -0.003 0.000 0.277 30 c C 3.094 176.973 174.090 -0.352 0.000 1.262 30 c CA 0.914 56.675 56.329 -0.948 0.000 1.733 30 c CB -1.228 40.770 42.510 -0.853 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.483 31 A N 0.335 123.061 122.820 -0.158 0.000 1.877 31 A HA 0.072 4.390 4.320 -0.003 0.000 0.216 31 A C 2.482 179.954 177.584 -0.186 0.000 1.186 31 A CA 2.307 54.260 52.037 -0.139 0.000 0.620 31 A CB -1.210 17.529 19.000 -0.436 0.000 0.822 31 A HN 0.852 nan 8.150 nan 0.000 0.443 32 A N -0.504 122.211 122.820 -0.174 0.000 1.933 32 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 32 A C 2.172 179.621 177.584 -0.224 0.000 1.175 32 A CA 1.917 53.898 52.037 -0.094 0.000 0.628 32 A CB -0.411 18.633 19.000 0.073 0.000 0.814 32 A HN 0.425 nan 8.150 nan 0.000 0.444 33 K N -0.864 119.241 120.400 -0.491 0.000 2.002 33 K HA -0.126 4.192 4.320 -0.003 0.000 0.209 33 K C 1.539 177.696 176.600 -0.738 0.000 1.048 33 K CA 1.675 57.333 56.287 -1.049 0.000 0.930 33 K CB -0.395 31.353 32.500 -1.254 0.000 0.714 33 K HN 0.438 nan 8.250 nan 0.000 0.438 34 F N 1.542 121.298 119.950 -0.323 0.000 2.512 34 F HA 0.018 4.543 4.527 -0.003 0.000 0.296 34 F C 2.391 178.126 175.800 -0.109 0.000 1.110 34 F CA 0.543 58.433 58.000 -0.183 0.000 1.446 34 F CB 0.094 39.010 39.000 -0.141 0.000 1.092 34 F HN 0.056 nan 8.300 nan 0.000 0.554 35 E N -0.328 119.890 120.200 0.031 0.000 2.076 35 E HA -0.084 4.265 4.350 -0.003 0.000 0.190 35 E C 1.936 178.544 176.600 0.014 0.000 0.979 35 E CA 1.655 58.088 56.400 0.054 0.000 0.807 35 E CB -0.260 29.477 29.700 0.061 0.000 0.761 35 E HN 0.404 nan 8.360 nan 0.000 0.454 36 S N -1.268 114.400 115.700 -0.053 0.000 2.817 36 S HA 0.073 4.541 4.470 -0.003 0.000 0.262 36 S C 0.476 175.024 174.600 -0.087 0.000 1.051 36 S CA 0.113 58.296 58.200 -0.029 0.000 1.185 36 S CB -0.127 63.088 63.200 0.025 0.000 1.152 36 S HN 0.269 nan 8.310 nan 0.000 0.653 37 N N 0.968 119.518 118.700 -0.251 0.000 2.735 37 N HA -0.222 4.517 4.740 -0.003 0.000 0.248 37 N C -0.820 174.564 175.510 -0.210 0.000 1.083 37 N CA 0.766 53.593 53.050 -0.371 0.000 0.703 37 N CB -1.154 37.220 38.487 -0.188 0.000 1.005 37 N HN 0.507 nan 8.380 nan 0.000 0.550 38 F N -2.180 117.752 119.950 -0.030 0.000 2.988 38 F HA -0.233 4.292 4.527 -0.002 0.000 0.287 38 F C 0.605 176.445 175.800 0.068 0.000 0.781 38 F CA 1.163 59.172 58.000 0.016 0.000 1.221 38 F CB -2.374 36.660 39.000 0.056 0.000 1.392 38 F HN 0.365 nan 8.300 nan 0.000 0.425 39 N N -0.192 118.610 118.700 0.169 0.000 2.457 39 N HA 0.290 5.028 4.740 -0.003 0.000 0.250 39 N C 1.155 176.720 175.510 0.092 0.000 0.982 39 N CA 0.249 53.362 53.050 0.105 0.000 0.941 39 N CB 0.967 39.496 38.487 0.070 0.000 1.120 39 N HN 0.131 nan 8.380 nan 0.000 0.505 40 T N 1.522 116.108 114.554 0.052 0.000 2.929 40 T HA -0.118 4.231 4.350 -0.003 0.000 0.271 40 T C 0.760 175.544 174.700 0.139 0.000 1.085 40 T CA 1.329 63.465 62.100 0.059 0.000 1.125 40 T CB -0.252 68.624 68.868 0.014 0.000 0.874 40 T HN 0.587 nan 8.240 nan 0.000 0.494 41 H N -0.190 118.945 119.070 0.108 0.000 2.539 41 H HA 0.525 5.079 4.556 -0.003 0.000 0.269 41 H C 0.955 176.336 175.328 0.088 0.000 0.980 41 H CA -0.713 55.394 56.048 0.097 0.000 1.152 41 H CB 0.266 30.073 29.762 0.076 0.000 1.407 41 H HN 0.244 nan 8.280 nan 0.000 0.564 42 A N 1.831 124.763 122.820 0.186 0.000 2.511 42 A HA 0.286 4.604 4.320 -0.003 0.000 0.242 42 A C 0.657 178.293 177.584 0.087 0.000 1.069 42 A CA 0.306 52.412 52.037 0.115 0.000 0.763 42 A CB -0.028 19.023 19.000 0.084 0.000 1.001 42 A HN 0.390 nan 8.150 nan 0.000 0.498 43 T N 0.294 114.861 114.554 0.022 0.000 2.916 43 T HA 0.668 5.016 4.350 -0.003 0.000 0.305 43 T C -1.063 173.584 174.700 -0.088 0.000 1.119 43 T CA -1.063 60.982 62.100 -0.092 0.000 1.008 43 T CB 1.552 70.332 68.868 -0.146 0.000 1.129 43 T HN 0.574 nan 8.240 nan 0.000 0.480 44 N N 1.236 119.857 118.700 -0.132 0.000 2.336 44 N HA 0.375 5.114 4.740 -0.003 0.000 0.290 44 N C -0.984 174.464 175.510 -0.103 0.000 1.058 44 N CA -0.701 52.303 53.050 -0.077 0.000 0.865 44 N CB 3.083 41.554 38.487 -0.026 0.000 1.581 44 N HN 0.540 nan 8.380 nan 0.000 0.480 45 R N 1.044 121.500 120.500 -0.073 0.000 2.500 45 R HA 0.409 4.747 4.340 -0.003 0.000 0.275 45 R C -0.136 176.143 176.300 -0.036 0.000 1.051 45 R CA -0.512 55.549 56.100 -0.065 0.000 1.088 45 R CB 0.835 31.108 30.300 -0.044 0.000 1.063 45 R HN 0.468 nan 8.270 nan 0.000 0.511 46 N N -0.011 118.671 118.700 -0.030 0.000 2.384 46 N HA 0.130 4.869 4.740 -0.003 0.000 0.301 46 N C 0.533 176.034 175.510 -0.015 0.000 1.133 46 N CA -0.382 52.660 53.050 -0.014 0.000 0.853 46 N CB 1.663 40.146 38.487 -0.007 0.000 1.241 46 N HN 0.447 nan 8.380 nan 0.000 0.502 47 T N -0.083 114.465 114.554 -0.009 0.000 2.680 47 T HA -0.232 4.116 4.350 -0.003 0.000 0.268 47 T C 0.816 175.505 174.700 -0.018 0.000 1.033 47 T CA 1.892 63.986 62.100 -0.010 0.000 1.152 47 T CB -0.314 68.552 68.868 -0.004 0.000 0.859 47 T HN 0.675 nan 8.240 nan 0.000 0.452 48 D N 0.265 120.650 120.400 -0.026 0.000 2.319 48 D HA 0.291 4.929 4.640 -0.003 0.000 0.230 48 D C 1.426 177.698 176.300 -0.047 0.000 1.094 48 D CA 0.576 54.551 54.000 -0.042 0.000 0.856 48 D CB -0.628 40.137 40.800 -0.059 0.000 0.915 48 D HN 0.505 nan 8.370 nan 0.000 0.517 49 G N 0.008 108.788 108.800 -0.034 0.000 2.195 49 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.246 49 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.246 49 G C 0.476 175.361 174.900 -0.024 0.000 0.984 49 G CA 0.407 45.490 45.100 -0.029 0.000 0.633 49 G HN 0.823 nan 8.290 nan 0.000 0.525 50 S N -0.547 115.134 115.700 -0.031 0.000 2.681 50 S HA 0.814 5.282 4.470 -0.003 0.000 0.270 50 S C -0.047 174.548 174.600 -0.009 0.000 1.209 50 S CA 0.581 58.775 58.200 -0.009 0.000 0.988 50 S CB 2.229 65.410 63.200 -0.032 0.000 1.006 50 S HN 0.683 nan 8.310 nan 0.000 0.558 51 T N 1.188 115.745 114.554 0.006 0.000 2.900 51 T HA 0.497 4.845 4.350 -0.003 0.000 0.295 51 T C -1.680 172.917 174.700 -0.172 0.000 1.044 51 T CA -0.674 61.333 62.100 -0.155 0.000 0.995 51 T CB 1.458 70.138 68.868 -0.314 0.000 1.072 51 T HN 0.618 nan 8.240 nan 0.000 0.473 52 D N 1.353 121.620 120.400 -0.221 0.000 2.198 52 D HA 0.449 5.088 4.640 -0.003 0.000 0.245 52 D C -0.978 175.186 176.300 -0.226 0.000 1.079 52 D CA 0.066 54.021 54.000 -0.074 0.000 0.854 52 D CB 0.826 41.633 40.800 0.012 0.000 1.148 52 D HN 0.395 nan 8.370 nan 0.000 0.456 53 Y N 0.497 120.870 120.300 0.121 0.000 2.409 53 Y HA 0.538 5.086 4.550 -0.002 0.000 0.343 53 Y C 1.116 177.088 175.900 0.120 0.000 0.973 53 Y CA -0.405 57.762 58.100 0.112 0.000 1.064 53 Y CB 2.191 40.713 38.460 0.105 0.000 1.207 53 Y HN 0.623 nan 8.280 nan 0.000 0.452 54 G N 1.829 110.790 108.800 0.268 0.000 2.725 54 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.220 54 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.220 54 G C 0.554 175.542 174.900 0.147 0.000 1.357 54 G CA -0.117 45.107 45.100 0.207 0.000 0.866 54 G HN 0.846 nan 8.290 nan 0.000 0.548 55 I N -0.295 120.341 120.570 0.111 0.000 2.423 55 I HA -0.011 4.157 4.170 -0.003 0.000 0.254 55 I C 1.961 178.108 176.117 0.049 0.000 1.151 55 I CA 1.543 62.886 61.300 0.072 0.000 1.421 55 I CB -0.119 37.898 38.000 0.029 0.000 1.079 55 I HN 0.365 nan 8.210 nan 0.000 0.431 56 L N 0.326 121.596 121.223 0.079 0.000 2.857 56 L HA 0.194 4.532 4.340 -0.003 0.000 0.249 56 L C 0.022 177.076 176.870 0.306 0.000 1.172 56 L CA -0.156 54.743 54.840 0.099 0.000 0.980 56 L CB 0.282 42.370 42.059 0.049 0.000 1.299 56 L HN 0.177 nan 8.230 nan 0.000 0.535 57 Q N 0.998 120.939 119.800 0.235 0.000 2.452 57 Q HA -0.179 4.159 4.340 -0.003 0.000 0.318 57 Q C -0.222 175.938 176.000 0.267 0.000 1.386 57 Q CA 0.975 56.918 55.803 0.233 0.000 0.872 57 Q CB -1.661 27.202 28.738 0.209 0.000 1.151 57 Q HN 0.503 nan 8.270 nan 0.000 0.417 58 I N 1.887 122.625 120.570 0.280 0.000 2.441 58 I HA 0.013 4.181 4.170 -0.003 0.000 0.287 58 I C 1.050 177.376 176.117 0.348 0.000 1.049 58 I CA -0.297 61.160 61.300 0.262 0.000 1.381 58 I CB 0.688 38.820 38.000 0.220 0.000 1.409 58 I HN 0.274 nan 8.210 nan 0.000 0.523 59 N N 3.208 122.152 118.700 0.406 0.000 2.508 59 N HA 0.120 4.858 4.740 -0.003 0.000 0.285 59 N C 0.550 176.272 175.510 0.354 0.000 1.144 59 N CA -0.650 52.612 53.050 0.354 0.000 0.978 59 N CB 1.237 39.884 38.487 0.266 0.000 1.180 59 N HN 0.533 nan 8.380 nan 0.000 0.484 60 S N 0.296 116.155 115.700 0.264 0.000 2.603 60 S HA -0.045 4.424 4.470 -0.003 0.000 0.220 60 S C 1.558 176.163 174.600 0.008 0.000 0.967 60 S CA -0.099 58.205 58.200 0.174 0.000 0.920 60 S CB -0.374 62.964 63.200 0.231 0.000 0.773 60 S HN 0.719 nan 8.310 nan 0.000 0.529 61 R N 0.080 120.524 120.500 -0.093 0.000 2.062 61 R HA 0.050 4.389 4.340 -0.003 0.000 0.226 61 R C 1.322 177.333 176.300 -0.481 0.000 1.125 61 R CA 1.492 57.381 56.100 -0.352 0.000 0.966 61 R CB -0.155 29.839 30.300 -0.509 0.000 0.861 61 R HN 0.585 nan 8.270 nan 0.000 0.433 62 W N -2.069 119.020 121.300 -0.353 0.000 2.792 62 W HA 0.205 4.863 4.660 -0.003 0.000 0.262 62 W C 1.245 177.303 176.519 -0.767 0.000 1.212 62 W CA -0.692 56.212 57.345 -0.735 0.000 1.433 62 W CB 0.080 28.722 29.460 -1.364 0.000 1.004 62 W HN 0.072 nan 8.180 nan 0.000 0.608 63 W N -0.627 120.805 121.300 0.220 0.000 2.792 63 W HA 0.228 4.886 4.660 -0.003 0.000 0.262 63 W C 0.723 177.296 176.519 0.089 0.000 1.212 63 W CA 0.016 57.446 57.345 0.142 0.000 1.433 63 W CB -0.152 29.380 29.460 0.120 0.000 1.004 63 W HN -0.335 nan 8.180 nan 0.000 0.608 64 c N -0.446 118.295 118.600 0.235 0.000 3.171 64 c HA 0.623 5.191 4.570 -0.003 0.000 0.308 64 c C -0.635 173.488 174.090 0.054 0.000 1.334 64 c CA -1.192 55.213 56.329 0.127 0.000 1.473 64 c CB 1.167 43.735 42.510 0.097 0.000 1.866 64 c HN 0.138 nan 8.230 nan 0.000 0.465 65 N N 1.254 119.959 118.700 0.008 0.000 2.424 65 N HA 0.357 5.095 4.740 -0.003 0.000 0.271 65 N C -0.030 175.451 175.510 -0.047 0.000 0.985 65 N CA -0.134 52.909 53.050 -0.011 0.000 0.921 65 N CB 1.275 39.756 38.487 -0.010 0.000 1.149 65 N HN 0.897 nan 8.380 nan 0.000 0.492 66 D N 2.074 122.453 120.400 -0.034 0.000 2.369 66 D HA 0.204 4.842 4.640 -0.003 0.000 0.211 66 D C 1.178 177.471 176.300 -0.011 0.000 1.077 66 D CA 0.328 54.295 54.000 -0.055 0.000 0.842 66 D CB -0.155 40.646 40.800 0.002 0.000 0.947 66 D HN 0.692 nan 8.370 nan 0.000 0.509 67 G N 2.060 110.856 108.800 -0.007 0.000 2.320 67 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.242 67 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.242 67 G C 1.165 176.068 174.900 0.005 0.000 1.033 67 G CA 0.313 45.411 45.100 -0.003 0.000 0.620 67 G HN 0.597 nan 8.290 nan 0.000 0.517 68 R N 0.099 120.611 120.500 0.020 0.000 2.509 68 R HA 0.448 4.786 4.340 -0.003 0.000 0.300 68 R C -0.263 176.044 176.300 0.013 0.000 0.985 68 R CA 0.474 56.586 56.100 0.019 0.000 1.092 68 R CB 0.168 30.488 30.300 0.033 0.000 1.237 68 R HN 0.221 nan 8.270 nan 0.000 0.546 69 T N 4.168 118.725 114.554 0.006 0.000 2.770 69 T HA 0.322 4.670 4.350 -0.003 0.000 0.297 69 T C -2.501 172.175 174.700 -0.040 0.000 0.997 69 T CA -1.544 60.547 62.100 -0.015 0.000 0.949 69 T CB 1.750 70.611 68.868 -0.011 0.000 0.941 69 T HN 0.104 nan 8.240 nan 0.000 0.457 70 P HA 0.224 nan 4.420 nan 0.000 0.267 70 P C 0.878 178.128 177.300 -0.084 0.000 1.209 70 P CA 0.311 63.377 63.100 -0.055 0.000 0.763 70 P CB 0.449 32.119 31.700 -0.050 0.000 0.816 71 G N 1.976 110.729 108.800 -0.078 0.000 2.147 71 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.244 71 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.244 71 G C 0.364 175.183 174.900 -0.136 0.000 1.005 71 G CA 0.212 45.251 45.100 -0.101 0.000 0.713 71 G HN 0.819 nan 8.290 nan 0.000 0.515 72 S N -0.588 115.045 115.700 -0.112 0.000 2.546 72 S HA 0.213 4.682 4.470 -0.003 0.000 0.290 72 S C 1.575 176.118 174.600 -0.096 0.000 1.290 72 S CA 0.983 59.112 58.200 -0.118 0.000 1.069 72 S CB 0.803 63.966 63.200 -0.061 0.000 0.846 72 S HN 0.533 nan 8.310 nan 0.000 0.495 73 K N 3.932 124.266 120.400 -0.110 0.000 2.365 73 K HA -0.006 4.312 4.320 -0.003 0.000 0.197 73 K C 0.733 177.321 176.600 -0.020 0.000 1.042 73 K CA 0.538 56.799 56.287 -0.043 0.000 0.987 73 K CB -0.297 32.223 32.500 0.033 0.000 0.779 73 K HN 0.936 nan 8.250 nan 0.000 0.484 74 N N 1.148 119.839 118.700 -0.015 0.000 2.699 74 N HA -0.180 4.558 4.740 -0.003 0.000 0.256 74 N C 0.314 175.861 175.510 0.062 0.000 0.993 74 N CA -0.275 52.795 53.050 0.034 0.000 0.759 74 N CB -0.204 38.297 38.487 0.024 0.000 0.906 74 N HN 0.113 nan 8.380 nan 0.000 0.541 75 L N -0.434 120.824 121.223 0.058 0.000 2.265 75 L HA -0.095 4.244 4.340 -0.003 0.000 0.215 75 L C 2.198 179.199 176.870 0.218 0.000 1.117 75 L CA 1.170 56.074 54.840 0.107 0.000 0.782 75 L CB -1.011 41.060 42.059 0.021 0.000 0.914 75 L HN 0.605 nan 8.230 nan 0.000 0.441 76 c N -0.327 118.441 118.600 0.281 0.000 2.618 76 c HA 0.150 4.718 4.570 -0.003 0.000 0.264 76 c C 1.010 175.173 174.090 0.121 0.000 1.334 76 c CA -0.672 55.787 56.329 0.216 0.000 1.731 76 c CB -1.295 41.353 42.510 0.230 0.000 1.852 76 c HN 0.618 nan 8.230 nan 0.000 0.566 77 N N 0.644 119.403 118.700 0.099 0.000 2.708 77 N HA -0.192 4.546 4.740 -0.003 0.000 0.255 77 N C -0.848 174.689 175.510 0.045 0.000 1.046 77 N CA 0.857 53.943 53.050 0.059 0.000 0.715 77 N CB -0.903 37.612 38.487 0.048 0.000 0.895 77 N HN 0.545 nan 8.380 nan 0.000 0.545 78 I N 0.007 120.604 120.570 0.046 0.000 2.752 78 I HA 0.422 4.591 4.170 -0.003 0.000 0.295 78 I C -2.304 173.816 176.117 0.005 0.000 1.219 78 I CA -1.942 59.374 61.300 0.026 0.000 1.030 78 I CB 2.377 40.400 38.000 0.039 0.000 1.259 78 I HN -0.151 nan 8.210 nan 0.000 0.423 79 P HA 0.105 nan 4.420 nan 0.000 0.271 79 P C 0.548 177.785 177.300 -0.104 0.000 1.216 79 P CA 0.039 63.106 63.100 -0.055 0.000 0.776 79 P CB 0.699 32.370 31.700 -0.049 0.000 0.881 80 c N 1.584 120.059 118.600 -0.208 0.000 2.419 80 c HA -0.113 4.455 4.570 -0.003 0.000 0.281 80 c C 2.889 176.738 174.090 -0.401 0.000 1.336 80 c CA 1.619 57.701 56.329 -0.413 0.000 1.770 80 c CB -1.871 40.063 42.510 -0.960 0.000 1.929 80 c HN 0.714 nan 8.230 nan 0.000 0.509 81 S N 1.773 117.314 115.700 -0.266 0.000 2.442 81 S HA -0.085 4.383 4.470 -0.003 0.000 0.236 81 S C 1.856 176.426 174.600 -0.049 0.000 1.007 81 S CA 1.252 59.374 58.200 -0.131 0.000 0.965 81 S CB -0.429 62.724 63.200 -0.078 0.000 0.773 81 S HN 0.641 nan 8.310 nan 0.000 0.504 82 A N 1.093 123.887 122.820 -0.044 0.000 2.067 82 A HA 0.216 4.534 4.320 -0.003 0.000 0.219 82 A C 1.860 179.458 177.584 0.024 0.000 1.158 82 A CA 0.856 52.891 52.037 -0.003 0.000 0.661 82 A CB -0.518 18.480 19.000 -0.004 0.000 0.801 82 A HN 0.479 nan 8.150 nan 0.000 0.452 83 L N -1.089 120.147 121.223 0.021 0.000 2.599 83 L HA 0.137 4.476 4.340 -0.003 0.000 0.230 83 L C 1.256 178.204 176.870 0.131 0.000 1.141 83 L CA 0.774 55.659 54.840 0.075 0.000 0.877 83 L CB -0.279 41.837 42.059 0.095 0.000 1.009 83 L HN 0.218 nan 8.230 nan 0.000 0.447 84 L N -1.704 119.602 121.223 0.137 0.000 2.640 84 L HA 0.241 4.579 4.340 -0.003 0.000 0.230 84 L C 1.293 178.308 176.870 0.242 0.000 1.123 84 L CA 0.060 55.039 54.840 0.232 0.000 0.900 84 L CB -0.622 41.565 42.059 0.214 0.000 1.146 84 L HN 0.234 nan 8.230 nan 0.000 0.484 85 S N -2.667 113.123 115.700 0.150 0.000 2.669 85 S HA 0.235 4.704 4.470 -0.003 0.000 0.270 85 S C 1.398 176.068 174.600 0.117 0.000 1.225 85 S CA -0.103 58.177 58.200 0.134 0.000 0.991 85 S CB 1.227 64.477 63.200 0.084 0.000 0.987 85 S HN 0.117 nan 8.310 nan 0.000 0.552 86 S N 0.370 116.124 115.700 0.091 0.000 2.402 86 S HA -0.040 4.428 4.470 -0.003 0.000 0.229 86 S C 0.579 175.266 174.600 0.145 0.000 1.021 86 S CA 0.990 59.238 58.200 0.080 0.000 0.974 86 S CB -0.553 62.651 63.200 0.006 0.000 0.800 86 S HN 0.865 nan 8.310 nan 0.000 0.484 87 D N 1.670 122.128 120.400 0.097 0.000 2.339 87 D HA 0.090 4.728 4.640 -0.003 0.000 0.256 87 D C 0.936 177.273 176.300 0.060 0.000 1.214 87 D CA -0.327 53.721 54.000 0.080 0.000 0.877 87 D CB 0.444 41.269 40.800 0.042 0.000 1.111 87 D HN 0.360 nan 8.370 nan 0.000 0.478 88 I N 0.727 121.316 120.570 0.033 0.000 3.684 88 I HA 0.016 4.185 4.170 -0.003 0.000 0.304 88 I C 1.248 177.329 176.117 -0.060 0.000 1.278 88 I CA -0.276 61.002 61.300 -0.036 0.000 1.272 88 I CB -0.153 37.757 38.000 -0.150 0.000 1.029 88 I HN 0.095 nan 8.210 nan 0.000 0.458 89 T N 1.988 116.515 114.554 -0.045 0.000 2.635 89 T HA -0.232 4.117 4.350 -0.003 0.000 0.267 89 T C 2.157 176.821 174.700 -0.061 0.000 1.040 89 T CA 2.181 64.244 62.100 -0.063 0.000 1.156 89 T CB -0.316 68.527 68.868 -0.042 0.000 0.863 89 T HN 0.632 nan 8.240 nan 0.000 0.430 90 A N 1.113 123.915 122.820 -0.031 0.000 1.930 90 A HA -0.065 4.254 4.320 -0.003 0.000 0.217 90 A C 2.634 180.205 177.584 -0.022 0.000 1.175 90 A CA 1.854 53.879 52.037 -0.020 0.000 0.627 90 A CB -0.832 18.168 19.000 0.001 0.000 0.815 90 A HN 0.431 nan 8.150 nan 0.000 0.443 91 S N -0.750 114.938 115.700 -0.020 0.000 2.368 91 S HA -0.154 4.315 4.470 -0.003 0.000 0.225 91 S C 2.043 176.601 174.600 -0.070 0.000 1.030 91 S CA 1.611 59.803 58.200 -0.014 0.000 0.999 91 S CB -0.528 62.668 63.200 -0.006 0.000 0.844 91 S HN 0.866 nan 8.310 nan 0.000 0.459 92 V N 1.628 121.462 119.914 -0.134 0.000 2.591 92 V HA -0.016 4.103 4.120 -0.003 0.000 0.249 92 V C 1.625 177.574 176.094 -0.243 0.000 1.053 92 V CA 1.552 63.712 62.300 -0.234 0.000 1.068 92 V CB -0.718 30.910 31.823 -0.324 0.000 0.689 92 V HN 0.267 nan 8.190 nan 0.000 0.462 93 N N 0.128 118.726 118.700 -0.171 0.000 2.166 93 N HA -0.162 4.576 4.740 -0.003 0.000 0.186 93 N C 1.864 177.306 175.510 -0.113 0.000 1.019 93 N CA 1.815 54.775 53.050 -0.151 0.000 0.856 93 N CB -1.028 37.405 38.487 -0.090 0.000 0.993 93 N HN 0.694 nan 8.380 nan 0.000 0.426 94 c N 0.667 119.224 118.600 -0.071 0.000 2.466 94 c HA 0.207 4.775 4.570 -0.003 0.000 0.278 94 c C 2.724 176.745 174.090 -0.115 0.000 1.288 94 c CA 0.855 57.156 56.329 -0.046 0.000 1.722 94 c CB -1.187 41.330 42.510 0.012 0.000 2.017 94 c HN 0.461 nan 8.230 nan 0.000 0.488 95 A N 0.443 123.221 122.820 -0.069 0.000 1.940 95 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 95 A C 2.191 179.790 177.584 0.024 0.000 1.176 95 A CA 1.877 53.963 52.037 0.081 0.000 0.631 95 A CB -0.597 18.445 19.000 0.070 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.565 119.705 120.400 -0.216 0.000 2.147 96 K HA -0.152 4.167 4.320 -0.003 0.000 0.205 96 K C 2.152 178.758 176.600 0.011 0.000 1.049 96 K CA 1.615 57.724 56.287 -0.296 0.000 0.936 96 K CB -0.114 32.010 32.500 -0.628 0.000 0.722 96 K HN 0.484 nan 8.250 nan 0.000 0.446 97 K N 1.278 121.650 120.400 -0.046 0.000 2.057 97 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 97 K C 2.118 178.643 176.600 -0.126 0.000 1.050 97 K CA 0.991 57.275 56.287 -0.004 0.000 0.935 97 K CB -0.009 32.514 32.500 0.037 0.000 0.715 97 K HN 0.187 nan 8.250 nan 0.000 0.439 98 I N -0.976 119.315 120.570 -0.466 0.000 2.439 98 I HA -0.071 4.098 4.170 -0.003 0.000 0.251 98 I C 1.846 177.801 176.117 -0.270 0.000 1.139 98 I CA 1.332 62.185 61.300 -0.745 0.000 1.438 98 I CB -0.072 37.000 38.000 -1.547 0.000 1.085 98 I HN 0.042 nan 8.210 nan 0.000 0.427 99 A N 0.203 123.036 122.820 0.023 0.000 2.168 99 A HA -0.044 4.275 4.320 -0.003 0.000 0.215 99 A C 2.232 179.937 177.584 0.200 0.000 1.152 99 A CA 1.421 53.573 52.037 0.191 0.000 0.716 99 A CB -0.684 18.630 19.000 0.522 0.000 0.794 99 A HN 0.525 nan 8.150 nan 0.000 0.465 100 S N -0.047 115.758 115.700 0.174 0.000 2.561 100 S HA 0.171 4.639 4.470 -0.003 0.000 0.225 100 S C 1.266 175.914 174.600 0.080 0.000 0.977 100 S CA 0.265 58.548 58.200 0.138 0.000 0.926 100 S CB -0.226 63.061 63.200 0.144 0.000 0.769 100 S HN 0.744 nan 8.310 nan 0.000 0.533 101 G N 0.450 109.281 108.800 0.051 0.000 2.667 101 G HA2 0.406 4.364 3.960 -0.003 0.000 0.250 101 G HA3 0.406 4.364 3.960 -0.003 0.000 0.250 101 G C 1.118 176.033 174.900 0.025 0.000 1.212 101 G CA -0.169 44.947 45.100 0.028 0.000 0.874 101 G HN 0.281 nan 8.290 nan 0.000 0.561 102 G N 0.349 109.155 108.800 0.009 0.000 2.442 102 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.219 102 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.219 102 G C 1.321 176.240 174.900 0.031 0.000 1.141 102 G CA 1.248 46.357 45.100 0.016 0.000 0.763 102 G HN 0.739 nan 8.290 nan 0.000 0.554 103 N N 0.630 119.344 118.700 0.024 0.000 2.276 103 N HA 0.269 5.007 4.740 -0.003 0.000 0.212 103 N C 1.294 176.840 175.510 0.060 0.000 1.127 103 N CA 0.692 53.771 53.050 0.048 0.000 0.834 103 N CB -0.161 38.349 38.487 0.039 0.000 1.014 103 N HN 0.492 nan 8.380 nan 0.000 0.491 104 G N 1.862 110.695 108.800 0.054 0.000 2.611 104 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.301 104 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.301 104 G C 0.777 175.590 174.900 -0.145 0.000 1.233 104 G CA 0.711 45.849 45.100 0.063 0.000 0.993 104 G HN 0.321 nan 8.290 nan 0.000 0.553 105 M N 1.139 120.438 119.600 -0.502 0.000 2.619 105 M HA 0.037 4.516 4.480 -0.003 0.000 0.251 105 M C 2.088 178.180 176.300 -0.346 0.000 1.106 105 M CA 1.048 55.865 55.300 -0.804 0.000 1.086 105 M CB -0.397 30.824 32.600 -2.299 0.000 1.465 105 M HN 0.526 nan 8.290 nan 0.000 0.506 106 N N 0.953 119.653 118.700 -0.001 0.000 2.520 106 N HA -0.066 4.672 4.740 -0.003 0.000 0.185 106 N C 1.658 177.239 175.510 0.118 0.000 1.068 106 N CA 0.911 54.116 53.050 0.257 0.000 0.911 106 N CB -0.098 38.520 38.487 0.219 0.000 0.961 106 N HN 0.325 nan 8.380 nan 0.000 0.446 107 A N 0.190 122.971 122.820 -0.066 0.000 2.076 107 A HA -0.124 4.194 4.320 -0.003 0.000 0.220 107 A C 0.194 177.628 177.584 -0.250 0.000 1.160 107 A CA 0.684 52.577 52.037 -0.240 0.000 0.653 107 A CB -0.185 18.480 19.000 -0.559 0.000 0.801 107 A HN 0.342 nan 8.150 nan 0.000 0.455 108 W N 0.803 122.098 121.300 -0.009 0.000 2.311 108 W HA 0.367 5.025 4.660 -0.003 0.000 0.317 108 W C 1.172 177.766 176.519 0.125 0.000 1.065 108 W CA -0.171 57.198 57.345 0.040 0.000 1.364 108 W CB 0.915 30.367 29.460 -0.014 0.000 1.233 108 W HN 0.195 nan 8.180 nan 0.000 0.409 109 V N 1.816 121.875 119.914 0.241 0.000 2.667 109 V HA -0.158 3.960 4.120 -0.003 0.000 0.252 109 V C 1.851 178.032 176.094 0.145 0.000 1.065 109 V CA 2.044 64.446 62.300 0.170 0.000 1.083 109 V CB -0.641 31.239 31.823 0.096 0.000 0.692 109 V HN 0.451 nan 8.190 nan 0.000 0.468 110 A N -0.182 122.743 122.820 0.174 0.000 1.969 110 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 110 A C 1.901 179.520 177.584 0.058 0.000 1.169 110 A CA 1.649 53.745 52.037 0.097 0.000 0.635 110 A CB -1.051 18.041 19.000 0.154 0.000 0.810 110 A HN 0.898 nan 8.150 nan 0.000 0.445 111 W N 0.540 121.831 121.300 -0.015 0.000 2.381 111 W HA -0.117 4.543 4.660 0.001 0.000 0.301 111 W C 2.311 178.778 176.519 -0.086 0.000 1.205 111 W CA 1.680 58.968 57.345 -0.094 0.000 1.285 111 W CB -0.138 29.243 29.460 -0.132 0.000 1.133 111 W HN 0.259 nan 8.180 nan 0.000 0.521 112 R N 0.384 120.927 120.500 0.073 0.000 2.096 112 R HA -0.173 4.165 4.340 -0.003 0.000 0.235 112 R C 1.584 177.711 176.300 -0.288 0.000 1.127 112 R CA 2.099 58.099 56.100 -0.167 0.000 0.968 112 R CB -0.679 29.686 30.300 0.109 0.000 0.861 112 R HN 0.385 nan 8.270 nan 0.000 0.440 113 N N -0.955 117.621 118.700 -0.205 0.000 2.395 113 N HA 0.006 4.745 4.740 -0.003 0.000 0.175 113 N C 1.086 176.401 175.510 -0.324 0.000 1.029 113 N CA 0.209 53.127 53.050 -0.221 0.000 0.897 113 N CB 0.373 38.774 38.487 -0.144 0.000 0.991 113 N HN 0.032 nan 8.380 nan 0.000 0.441 114 R N -0.765 119.458 120.500 -0.461 0.000 2.419 114 R HA 0.317 4.656 4.340 -0.003 0.000 0.235 114 R C 0.739 176.714 176.300 -0.540 0.000 0.899 114 R CA 0.217 55.928 56.100 -0.650 0.000 1.048 114 R CB -0.048 29.427 30.300 -1.375 0.000 1.182 114 R HN 0.257 nan 8.270 nan 0.000 0.544 115 c N 0.199 118.476 118.600 -0.537 0.000 2.544 115 c HA 0.250 4.818 4.570 -0.003 0.000 0.475 115 c C 1.122 174.849 174.090 -0.606 0.000 1.360 115 c CA -0.512 55.535 56.329 -0.470 0.000 2.555 115 c CB 0.376 42.574 42.510 -0.519 0.000 3.012 115 c HN 0.243 nan 8.230 nan 0.000 0.552 116 K N 1.250 120.980 120.400 -1.117 0.000 2.491 116 K HA 0.293 4.611 4.320 -0.003 0.000 0.279 116 K C 1.151 177.501 176.600 -0.417 0.000 1.026 116 K CA 1.388 57.070 56.287 -1.007 0.000 1.070 116 K CB -0.196 31.550 32.500 -1.257 0.000 0.887 116 K HN 0.709 nan 8.250 nan 0.000 0.481 117 G N 2.376 111.048 108.800 -0.214 0.000 2.241 117 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.244 117 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.244 117 G C 0.269 175.117 174.900 -0.087 0.000 0.998 117 G CA 0.489 45.518 45.100 -0.118 0.000 0.621 117 G HN 0.871 nan 8.290 nan 0.000 0.519 118 T N -1.621 112.880 114.554 -0.088 0.000 2.849 118 T HA 0.525 4.873 4.350 -0.003 0.000 0.276 118 T C -0.070 174.621 174.700 -0.016 0.000 0.971 118 T CA 0.376 62.453 62.100 -0.038 0.000 0.949 118 T CB 1.791 70.656 68.868 -0.003 0.000 1.093 118 T HN 0.116 nan 8.240 nan 0.000 0.545 119 D N 0.470 120.860 120.400 -0.017 0.000 2.470 119 D HA 0.152 4.791 4.640 -0.003 0.000 0.226 119 D C 0.949 177.288 176.300 0.064 0.000 1.196 119 D CA -0.300 53.662 54.000 -0.063 0.000 0.979 119 D CB -0.217 40.536 40.800 -0.078 0.000 1.059 119 D HN 0.336 nan 8.370 nan 0.000 0.515 120 V N 3.627 123.628 119.914 0.144 0.000 3.078 120 V HA -0.174 3.945 4.120 -0.003 0.000 0.265 120 V C 1.596 177.973 176.094 0.473 0.000 1.122 120 V CA 1.426 63.971 62.300 0.408 0.000 1.141 120 V CB -0.694 31.315 31.823 0.310 0.000 0.735 120 V HN 0.687 nan 8.190 nan 0.000 0.498 121 H N -0.434 118.758 119.070 0.203 0.000 2.491 121 H HA -0.036 4.519 4.556 -0.002 0.000 0.290 121 H C 2.286 177.683 175.328 0.115 0.000 1.050 121 H CA 0.672 56.813 56.048 0.155 0.000 1.309 121 H CB 0.062 29.885 29.762 0.101 0.000 1.392 121 H HN 0.523 nan 8.280 nan 0.000 0.554 122 A N 1.031 123.942 122.820 0.153 0.000 1.978 122 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 122 A C 1.534 179.067 177.584 -0.085 0.000 1.170 122 A CA 1.284 53.302 52.037 -0.032 0.000 0.636 122 A CB -0.935 17.953 19.000 -0.187 0.000 0.810 122 A HN 0.527 nan 8.150 nan 0.000 0.448 123 W N 0.048 121.428 121.300 0.132 0.000 2.525 123 W HA 0.071 4.729 4.660 -0.004 0.000 0.259 123 W C 1.627 178.210 176.519 0.108 0.000 1.253 123 W CA 0.912 58.337 57.345 0.134 0.000 1.262 123 W CB -0.142 29.417 29.460 0.166 0.000 1.122 123 W HN 0.519 nan 8.180 nan 0.000 0.607 124 I N -1.996 118.726 120.570 0.253 0.000 3.974 124 I HA 0.321 4.489 4.170 -0.003 0.000 0.334 124 I C 0.974 177.146 176.117 0.091 0.000 1.437 124 I CA -0.590 60.806 61.300 0.160 0.000 1.113 124 I CB -0.333 37.752 38.000 0.142 0.000 1.063 124 I HN -0.302 nan 8.210 nan 0.000 0.400 125 R N 2.266 122.807 120.500 0.069 0.000 2.449 125 R HA 0.300 4.638 4.340 -0.003 0.000 0.296 125 R C 1.215 177.527 176.300 0.019 0.000 1.047 125 R CA 1.375 57.495 56.100 0.033 0.000 1.018 125 R CB 0.288 30.590 30.300 0.003 0.000 0.962 125 R HN 0.601 nan 8.270 nan 0.000 0.428 126 G N 2.872 111.682 108.800 0.017 0.000 2.199 126 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.254 126 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.254 126 G C -0.058 174.850 174.900 0.014 0.000 0.982 126 G CA 0.092 45.198 45.100 0.010 0.000 0.632 126 G HN 0.663 nan 8.290 nan 0.000 0.529 127 c N 2.680 121.293 118.600 0.021 0.000 2.347 127 c HA 0.671 5.239 4.570 -0.003 0.000 0.353 127 c C 0.809 174.907 174.090 0.013 0.000 1.273 127 c CA -1.252 55.088 56.329 0.018 0.000 1.861 127 c CB 0.627 43.152 42.510 0.026 0.000 2.420 127 c HN 0.384 nan 8.230 nan 0.000 0.542 128 R N 3.493 123.998 120.500 0.007 0.000 2.248 128 R HA 0.598 4.936 4.340 -0.003 0.000 0.328 128 R C -0.403 175.899 176.300 0.003 0.000 1.067 128 R CA 0.234 56.336 56.100 0.004 0.000 0.924 128 R CB 0.012 30.313 30.300 0.002 0.000 1.013 128 R HN 0.717 nan 8.270 nan 0.000 0.454 129 L N 0.000 121.225 121.223 0.004 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.840 54.840 0.001 0.000 0.813 129 L CB 0.000 42.062 42.059 0.005 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502