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 1i8m_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 L N 0.951 122.151 121.223 -0.039 0.000 2.416 2 L HA 0.651 4.991 4.340 -0.000 0.000 0.272 2 L C 0.541 177.404 176.870 -0.012 0.000 1.161 2 L CA 0.778 55.574 54.840 -0.072 0.000 0.845 2 L CB 0.549 42.477 42.059 -0.218 0.000 1.119 2 L HN 1.208 nan 8.230 nan 0.000 0.464 3 Q N 5.576 125.374 119.800 -0.004 0.000 2.340 3 Q HA 0.724 5.064 4.340 -0.000 0.000 0.268 3 Q C -1.029 174.997 176.000 0.042 0.000 1.031 3 Q CA -0.842 54.980 55.803 0.033 0.000 0.804 3 Q CB 1.730 30.487 28.738 0.033 0.000 1.286 3 Q HN 0.718 nan 8.270 nan 0.000 0.448 4 M N 1.330 120.971 119.600 0.067 0.000 2.423 4 M HA 0.656 5.136 4.480 -0.000 0.000 0.335 4 M C -0.533 175.816 176.300 0.082 0.000 1.177 4 M CA -0.778 54.562 55.300 0.068 0.000 1.038 4 M CB 1.503 34.140 32.600 0.062 0.000 1.641 4 M HN 0.635 nan 8.290 nan 0.000 0.455 5 T N 2.549 117.154 114.554 0.085 0.000 2.890 5 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 5 T C -0.387 174.381 174.700 0.113 0.000 0.993 5 T CA -0.590 61.566 62.100 0.092 0.000 0.979 5 T CB 1.567 70.482 68.868 0.078 0.000 0.967 5 T HN 0.495 nan 8.240 nan 0.000 0.441 6 Q N 1.517 121.391 119.800 0.124 0.000 2.235 6 Q HA 0.764 5.104 4.340 -0.000 0.000 0.256 6 Q C -0.781 175.299 176.000 0.133 0.000 0.951 6 Q CA -0.701 55.197 55.803 0.158 0.000 0.890 6 Q CB 1.736 30.580 28.738 0.177 0.000 1.279 6 Q HN 0.573 nan 8.270 nan 0.000 0.444 7 S N 2.253 118.040 115.700 0.145 0.000 2.536 7 S HA 0.556 5.026 4.470 -0.000 0.000 0.271 7 S C -2.616 172.040 174.600 0.093 0.000 1.134 7 S CA -0.944 57.317 58.200 0.101 0.000 0.897 7 S CB 2.017 65.267 63.200 0.083 0.000 1.094 7 S HN 0.466 nan 8.310 nan 0.000 0.473 8 P HA 0.436 nan 4.420 nan 0.000 0.284 8 P C 0.251 177.587 177.300 0.060 0.000 1.292 8 P CA -0.509 62.624 63.100 0.055 0.000 0.800 8 P CB 0.901 32.625 31.700 0.040 0.000 1.188 9 A N 0.505 123.355 122.820 0.050 0.000 1.968 9 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 9 A C 0.834 178.445 177.584 0.045 0.000 1.169 9 A CA 1.335 53.400 52.037 0.045 0.000 0.638 9 A CB -0.715 18.306 19.000 0.035 0.000 0.812 9 A HN 0.599 nan 8.150 nan 0.000 0.446 10 S N -1.890 113.837 115.700 0.046 0.000 2.541 10 S HA 0.655 5.125 4.470 -0.000 0.000 0.271 10 S C -1.283 173.354 174.600 0.063 0.000 1.133 10 S CA -0.504 57.730 58.200 0.057 0.000 0.876 10 S CB 1.806 65.031 63.200 0.042 0.000 1.105 10 S HN 0.547 nan 8.310 nan 0.000 0.470 11 L N 1.345 122.620 121.223 0.087 0.000 2.472 11 L HA 0.774 5.114 4.340 -0.000 0.000 0.260 11 L C -1.230 175.724 176.870 0.141 0.000 0.963 11 L CA 0.045 54.937 54.840 0.088 0.000 0.829 11 L CB 2.290 44.383 42.059 0.057 0.000 1.348 11 L HN 0.689 nan 8.230 nan 0.000 0.408 12 S N 2.542 118.327 115.700 0.142 0.000 2.482 12 S HA 1.003 5.473 4.470 -0.000 0.000 0.303 12 S C -0.742 173.967 174.600 0.181 0.000 1.091 12 S CA -0.124 58.191 58.200 0.193 0.000 1.057 12 S CB 1.649 64.964 63.200 0.191 0.000 1.031 12 S HN 0.969 nan 8.310 nan 0.000 0.485 13 A N 1.916 124.889 122.820 0.254 0.000 2.609 13 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 13 A C -0.709 177.023 177.584 0.248 0.000 1.096 13 A CA -0.739 51.435 52.037 0.228 0.000 0.684 13 A CB 1.270 20.393 19.000 0.206 0.000 1.282 13 A HN 0.603 nan 8.150 nan 0.000 0.412 14 S N -0.516 115.285 115.700 0.168 0.000 2.651 14 S HA 0.556 5.026 4.470 -0.000 0.000 0.291 14 S C -0.011 174.710 174.600 0.202 0.000 1.141 14 S CA -0.538 57.731 58.200 0.115 0.000 1.027 14 S CB 1.598 64.822 63.200 0.039 0.000 1.043 14 S HN 0.751 nan 8.310 nan 0.000 0.530 15 V N 2.188 122.199 119.914 0.161 0.000 2.599 15 V HA 0.388 4.508 4.120 -0.000 0.000 0.300 15 V C 1.419 177.560 176.094 0.078 0.000 1.034 15 V CA 1.805 64.212 62.300 0.178 0.000 1.115 15 V CB 0.237 32.127 31.823 0.112 0.000 0.934 15 V HN 1.284 nan 8.190 nan 0.000 0.485 16 G N 3.604 112.432 108.800 0.047 0.000 2.217 16 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 16 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 16 G C 0.270 175.163 174.900 -0.012 0.000 0.990 16 G CA 0.328 45.431 45.100 0.005 0.000 0.627 16 G HN 0.780 nan 8.290 nan 0.000 0.522 17 E N 0.682 120.883 120.200 0.003 0.000 2.318 17 E HA 0.595 4.945 4.350 -0.000 0.000 0.265 17 E C -0.438 176.124 176.600 -0.064 0.000 1.069 17 E CA -0.053 56.337 56.400 -0.015 0.000 0.893 17 E CB 0.704 30.414 29.700 0.017 0.000 1.076 17 E HN 0.084 nan 8.360 nan 0.000 0.414 18 T N 2.535 117.044 114.554 -0.073 0.000 2.797 18 T HA 0.460 4.810 4.350 -0.000 0.000 0.279 18 T C -0.688 173.944 174.700 -0.113 0.000 0.991 18 T CA -0.638 61.394 62.100 -0.114 0.000 0.979 18 T CB 1.096 69.903 68.868 -0.101 0.000 0.943 18 T HN 0.429 nan 8.240 nan 0.000 0.444 19 V N 0.865 120.683 119.914 -0.161 0.000 3.141 19 V HA 0.979 5.099 4.120 -0.000 0.000 0.312 19 V C -0.829 175.154 176.094 -0.185 0.000 1.157 19 V CA -0.787 61.424 62.300 -0.148 0.000 1.041 19 V CB 2.332 34.065 31.823 -0.149 0.000 1.071 19 V HN 0.781 nan 8.190 nan 0.000 0.441 20 T N 3.346 117.807 114.554 -0.155 0.000 2.971 20 T HA 0.687 5.037 4.350 -0.000 0.000 0.304 20 T C -0.516 174.101 174.700 -0.137 0.000 1.038 20 T CA -0.176 61.826 62.100 -0.164 0.000 1.007 20 T CB 1.200 70.004 68.868 -0.106 0.000 1.055 20 T HN 1.110 nan 8.240 nan 0.000 0.451 21 I N 0.211 120.669 120.570 -0.187 0.000 2.797 21 I HA 0.924 5.094 4.170 -0.000 0.000 0.307 21 I C -0.072 176.071 176.117 0.043 0.000 1.033 21 I CA -0.931 60.319 61.300 -0.083 0.000 1.071 21 I CB 2.452 40.383 38.000 -0.114 0.000 1.255 21 I HN 0.670 nan 8.210 nan 0.000 0.445 22 T N 0.905 115.577 114.554 0.197 0.000 2.916 22 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 22 T C -0.919 174.038 174.700 0.429 0.000 1.064 22 T CA -0.745 61.551 62.100 0.327 0.000 1.011 22 T CB 1.613 70.591 68.868 0.184 0.000 1.152 22 T HN 0.954 nan 8.240 nan 0.000 0.510 23 c N 1.857 120.711 118.600 0.422 0.000 2.686 23 c HA 0.833 5.403 4.570 -0.000 0.000 0.318 23 c C -0.698 173.556 174.090 0.274 0.000 1.160 23 c CA -0.623 55.863 56.329 0.261 0.000 1.396 23 c CB 0.942 43.462 42.510 0.016 0.000 1.924 23 c HN 1.240 nan 8.230 nan 0.000 0.471 24 R N 4.044 124.656 120.500 0.185 0.000 2.534 24 R HA 0.750 5.090 4.340 -0.000 0.000 0.301 24 R C -0.615 175.770 176.300 0.141 0.000 0.961 24 R CA -0.175 56.029 56.100 0.173 0.000 0.871 24 R CB 1.656 32.017 30.300 0.102 0.000 1.170 24 R HN 0.954 nan 8.270 nan 0.000 0.446 25 A N 2.221 125.143 122.820 0.171 0.000 2.309 25 A HA 0.262 4.582 4.320 -0.000 0.000 0.298 25 A C 0.987 178.598 177.584 0.046 0.000 1.165 25 A CA -0.284 51.812 52.037 0.099 0.000 0.821 25 A CB 1.105 20.186 19.000 0.136 0.000 1.102 25 A HN 0.988 nan 8.150 nan 0.000 0.500 26 S N 1.007 116.715 115.700 0.014 0.000 2.423 26 S HA 0.242 4.712 4.470 -0.000 0.000 0.231 26 S C 0.741 175.332 174.600 -0.015 0.000 1.014 26 S CA 1.309 59.509 58.200 0.001 0.000 0.965 26 S CB -0.412 62.785 63.200 -0.005 0.000 0.785 26 S HN 1.425 nan 8.310 nan 0.000 0.495 27 E N 1.166 121.349 120.200 -0.029 0.000 2.369 27 E HA 0.547 4.897 4.350 -0.000 0.000 0.270 27 E C -0.737 175.837 176.600 -0.042 0.000 0.909 27 E CA -1.112 55.263 56.400 -0.041 0.000 0.775 27 E CB 0.373 30.040 29.700 -0.055 0.000 1.270 27 E HN 0.231 nan 8.360 nan 0.000 0.445 28 N N 0.674 119.326 118.700 -0.080 0.000 2.412 28 N HA 0.048 4.788 4.740 -0.000 0.000 0.254 28 N C 0.491 175.906 175.510 -0.158 0.000 1.232 28 N CA 0.842 53.786 53.050 -0.177 0.000 0.880 28 N CB 0.295 38.595 38.487 -0.311 0.000 1.076 28 N HN 0.820 nan 8.380 nan 0.000 0.458 29 I N 0.466 120.935 120.570 -0.168 0.000 4.390 29 I HA 0.200 4.370 4.170 -0.000 0.000 0.334 29 I C -0.304 175.683 176.117 -0.216 0.000 1.379 29 I CA -0.587 60.689 61.300 -0.039 0.000 1.197 29 I CB -0.214 37.851 38.000 0.108 0.000 1.396 29 I HN 0.442 nan 8.210 nan 0.000 0.511 30 Y N 0.976 121.185 120.300 -0.153 0.000 2.887 30 Y HA -0.401 4.149 4.550 -0.000 0.000 0.467 30 Y C 1.505 177.320 175.900 -0.142 0.000 1.191 30 Y CA 1.456 59.388 58.100 -0.280 0.000 2.537 30 Y CB -1.592 36.474 38.460 -0.657 0.000 1.225 30 Y HN 0.176 nan 8.280 nan 0.000 0.630 31 S N -0.654 114.917 115.700 -0.214 0.000 2.575 31 S HA 0.226 4.696 4.470 -0.000 0.000 0.237 31 S C -0.771 173.735 174.600 -0.157 0.000 0.975 31 S CA -0.247 57.920 58.200 -0.056 0.000 0.960 31 S CB -0.118 63.052 63.200 -0.050 0.000 0.822 31 S HN 0.342 nan 8.310 nan 0.000 0.472 32 Y N 1.970 122.178 120.300 -0.153 0.000 2.851 32 Y HA 0.495 5.045 4.550 -0.000 0.000 0.369 32 Y C -0.180 175.285 175.900 -0.726 0.000 1.226 32 Y CA -1.308 56.436 58.100 -0.594 0.000 1.949 32 Y CB -0.695 37.430 38.460 -0.557 0.000 2.059 32 Y HN 0.150 nan 8.280 nan 0.000 0.420 33 L N 1.317 122.354 121.223 -0.310 0.000 2.356 33 L HA 0.894 5.234 4.340 -0.000 0.000 0.277 33 L C -0.480 176.335 176.870 -0.092 0.000 0.996 33 L CA -0.646 53.955 54.840 -0.399 0.000 0.822 33 L CB 1.259 42.708 42.059 -1.016 0.000 1.256 33 L HN 0.251 nan 8.230 nan 0.000 0.413 34 A N 3.890 126.678 122.820 -0.052 0.000 2.337 34 A HA 0.808 5.128 4.320 -0.000 0.000 0.331 34 A C -1.857 175.593 177.584 -0.223 0.000 1.137 34 A CA -0.454 51.565 52.037 -0.030 0.000 0.807 34 A CB 0.679 19.685 19.000 0.011 0.000 1.250 34 A HN 0.746 nan 8.150 nan 0.000 0.468 35 W N 0.001 121.243 121.300 -0.097 0.000 2.702 35 W HA 0.643 5.303 4.660 0.000 0.000 0.331 35 W C -1.252 175.166 176.519 -0.167 0.000 1.049 35 W CA 0.015 57.376 57.345 0.027 0.000 1.230 35 W CB 1.526 31.050 29.460 0.106 0.000 1.408 35 W HN 0.599 nan 8.180 nan 0.000 0.492 36 Y N 1.307 121.884 120.300 0.463 0.000 2.446 36 Y HA 0.378 4.928 4.550 -0.000 0.000 0.345 36 Y C 0.031 176.066 175.900 0.224 0.000 0.984 36 Y CA -1.265 57.013 58.100 0.297 0.000 1.058 36 Y CB 2.110 40.731 38.460 0.268 0.000 1.220 36 Y HN 0.279 nan 8.280 nan 0.000 0.455 37 Q N 2.829 122.733 119.800 0.174 0.000 2.316 37 Q HA 0.382 4.722 4.340 -0.000 0.000 0.264 37 Q C -1.492 174.491 176.000 -0.028 0.000 0.987 37 Q CA -0.847 54.858 55.803 -0.164 0.000 0.852 37 Q CB 1.809 30.386 28.738 -0.269 0.000 1.287 37 Q HN 0.803 nan 8.270 nan 0.000 0.448 38 Q N 3.515 123.281 119.800 -0.056 0.000 2.292 38 Q HA 0.318 4.658 4.340 -0.000 0.000 0.270 38 Q C -1.275 174.724 176.000 -0.001 0.000 1.024 38 Q CA -0.829 54.992 55.803 0.030 0.000 0.768 38 Q CB 1.274 30.093 28.738 0.135 0.000 1.250 38 Q HN 0.400 nan 8.270 nan 0.000 0.447 39 K N 2.023 122.426 120.400 0.006 0.000 2.154 39 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 39 K C -0.248 176.375 176.600 0.039 0.000 1.008 39 K CA -0.598 55.703 56.287 0.024 0.000 0.937 39 K CB 0.908 33.423 32.500 0.026 0.000 1.002 39 K HN 0.605 nan 8.250 nan 0.000 0.469 40 Q N 0.252 120.083 119.800 0.051 0.000 2.283 40 Q HA 0.096 4.436 4.340 -0.000 0.000 0.301 40 Q C 0.784 176.806 176.000 0.037 0.000 1.063 40 Q CA 1.767 57.602 55.803 0.052 0.000 0.952 40 Q CB -0.204 28.569 28.738 0.058 0.000 1.166 40 Q HN 0.827 nan 8.270 nan 0.000 0.381 41 G N 3.002 111.822 108.800 0.033 0.000 2.166 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 41 G C 0.028 174.935 174.900 0.011 0.000 0.986 41 G CA 0.665 45.777 45.100 0.021 0.000 0.683 41 G HN 0.491 nan 8.290 nan 0.000 0.527 42 K N -0.123 120.284 120.400 0.012 0.000 2.280 42 K HA 0.654 4.974 4.320 -0.000 0.000 0.234 42 K C 0.204 176.801 176.600 -0.006 0.000 1.028 42 K CA -0.571 55.719 56.287 0.005 0.000 0.882 42 K CB 1.513 34.019 32.500 0.010 0.000 1.194 42 K HN 0.095 nan 8.250 nan 0.000 0.458 43 S N 1.844 117.537 115.700 -0.012 0.000 2.610 43 S HA 0.360 4.830 4.470 -0.000 0.000 0.273 43 S C -2.273 172.318 174.600 -0.014 0.000 1.274 43 S CA -1.051 57.132 58.200 -0.029 0.000 1.023 43 S CB 0.820 64.003 63.200 -0.029 0.000 0.962 43 S HN 0.306 nan 8.310 nan 0.000 0.523 44 P HA 0.358 nan 4.420 nan 0.000 0.270 44 P C -0.798 176.560 177.300 0.097 0.000 1.223 44 P CA -0.026 63.090 63.100 0.026 0.000 0.785 44 P CB 0.245 31.902 31.700 -0.072 0.000 0.923 45 Q N 1.193 121.092 119.800 0.165 0.000 2.375 45 Q HA 0.544 4.884 4.340 -0.000 0.000 0.271 45 Q C -1.083 175.051 176.000 0.222 0.000 1.074 45 Q CA -0.950 54.944 55.803 0.152 0.000 0.808 45 Q CB 1.347 30.115 28.738 0.050 0.000 1.327 45 Q HN 0.545 nan 8.270 nan 0.000 0.441 46 L N 2.382 123.702 121.223 0.162 0.000 2.410 46 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 46 L C 0.301 177.115 176.870 -0.093 0.000 1.152 46 L CA 0.311 55.098 54.840 -0.087 0.000 0.855 46 L CB 0.403 42.434 42.059 -0.047 0.000 1.129 46 L HN 0.914 nan 8.230 nan 0.000 0.463 47 L N 4.488 125.630 121.223 -0.136 0.000 2.526 47 L HA 0.333 4.673 4.340 -0.000 0.000 0.210 47 L C -0.325 176.502 176.870 -0.071 0.000 1.048 47 L CA 0.100 54.864 54.840 -0.126 0.000 0.852 47 L CB 0.538 42.507 42.059 -0.150 0.000 1.128 47 L HN 0.424 nan 8.230 nan 0.000 0.482 48 V N -0.953 118.962 119.914 0.001 0.000 3.087 48 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 48 V C -1.477 174.668 176.094 0.085 0.000 1.187 48 V CA -0.794 61.523 62.300 0.030 0.000 0.999 48 V CB 2.074 34.010 31.823 0.187 0.000 1.049 48 V HN 0.212 nan 8.190 nan 0.000 0.431 49 Y N 0.633 120.964 120.300 0.053 0.000 2.615 49 Y HA 0.675 5.225 4.550 -0.000 0.000 0.341 49 Y C 0.116 176.133 175.900 0.196 0.000 1.089 49 Y CA -1.573 56.566 58.100 0.065 0.000 1.049 49 Y CB 1.172 39.559 38.460 -0.123 0.000 1.296 49 Y HN 0.491 nan 8.280 nan 0.000 0.470 50 N N 0.737 119.802 118.700 0.608 0.000 2.725 50 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 50 N C 0.933 176.562 175.510 0.199 0.000 1.103 50 N CA 1.522 54.820 53.050 0.413 0.000 0.707 50 N CB -1.176 37.519 38.487 0.347 0.000 1.043 50 N HN 1.750 nan 8.380 nan 0.000 0.553 51 A N -1.465 121.471 122.820 0.194 0.000 4.488 51 A HA -0.388 3.932 4.320 -0.000 0.000 0.251 51 A C 1.449 179.166 177.584 0.222 0.000 0.621 51 A CA 2.943 55.116 52.037 0.226 0.000 1.120 51 A CB -1.372 17.812 19.000 0.307 0.000 1.151 51 A HN 0.751 nan 8.150 nan 0.000 0.664 52 K N -1.924 118.540 120.400 0.106 0.000 2.517 52 K HA 0.358 4.678 4.320 -0.000 0.000 0.210 52 K C -0.022 176.545 176.600 -0.054 0.000 1.166 52 K CA 0.763 57.081 56.287 0.051 0.000 1.030 52 K CB -0.066 32.467 32.500 0.054 0.000 0.974 52 K HN 0.229 nan 8.250 nan 0.000 0.585 53 T N 2.640 117.081 114.554 -0.188 0.000 2.728 53 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 53 T C -0.186 174.238 174.700 -0.459 0.000 0.940 53 T CA -0.558 61.304 62.100 -0.396 0.000 1.013 53 T CB 0.556 68.991 68.868 -0.722 0.000 0.912 53 T HN 0.118 nan 8.240 nan 0.000 0.484 54 L N 3.128 124.210 121.223 -0.235 0.000 2.410 54 L HA 0.412 4.752 4.340 -0.000 0.000 0.273 54 L C 1.150 177.952 176.870 -0.114 0.000 1.144 54 L CA -0.770 53.985 54.840 -0.141 0.000 0.863 54 L CB 0.302 42.330 42.059 -0.052 0.000 1.140 54 L HN 0.691 nan 8.230 nan 0.000 0.463 55 A N 2.727 125.522 122.820 -0.041 0.000 2.429 55 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 55 A C 0.600 178.210 177.584 0.043 0.000 1.088 55 A CA 0.113 52.203 52.037 0.088 0.000 0.784 55 A CB 0.113 19.163 19.000 0.084 0.000 1.038 55 A HN 0.806 nan 8.150 nan 0.000 0.501 56 E N -0.540 119.700 120.200 0.067 0.000 2.442 56 E HA 0.404 4.754 4.350 -0.000 0.000 0.262 56 E C 1.508 178.118 176.600 0.017 0.000 1.004 56 E CA 0.655 57.078 56.400 0.039 0.000 0.928 56 E CB -0.463 29.261 29.700 0.040 0.000 0.937 56 E HN 2.570 nan 8.360 nan 0.000 0.446 57 G N 0.470 109.278 108.800 0.014 0.000 2.267 57 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 57 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 57 G C 0.728 175.628 174.900 0.000 0.000 0.998 57 G CA 0.268 45.374 45.100 0.009 0.000 0.620 57 G HN 1.478 nan 8.290 nan 0.000 0.529 58 V N 3.228 123.129 119.914 -0.021 0.000 2.529 58 V HA 0.353 4.473 4.120 -0.000 0.000 0.292 58 V C -0.978 175.136 176.094 0.034 0.000 1.028 58 V CA -0.784 61.482 62.300 -0.056 0.000 1.074 58 V CB 0.813 32.557 31.823 -0.132 0.000 0.958 58 V HN 0.231 nan 8.190 nan 0.000 0.481 59 P HA 0.084 nan 4.420 nan 0.000 0.268 59 P C 0.845 178.266 177.300 0.202 0.000 1.208 59 P CA -0.057 63.146 63.100 0.173 0.000 0.777 59 P CB 0.478 32.317 31.700 0.231 0.000 0.875 60 S N 2.077 117.842 115.700 0.109 0.000 2.507 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 60 S C 1.435 176.065 174.600 0.049 0.000 0.988 60 S CA 0.381 58.626 58.200 0.074 0.000 0.944 60 S CB -0.703 62.517 63.200 0.034 0.000 0.762 60 S HN 0.547 nan 8.310 nan 0.000 0.526 61 R N -0.101 120.413 120.500 0.024 0.000 2.285 61 R HA 0.136 4.476 4.340 -0.000 0.000 0.213 61 R C -0.342 175.826 176.300 -0.220 0.000 1.068 61 R CA 0.326 56.358 56.100 -0.114 0.000 1.004 61 R CB -0.633 29.557 30.300 -0.185 0.000 0.873 61 R HN 0.373 nan 8.270 nan 0.000 0.467 62 F N 1.186 121.091 119.950 -0.075 0.000 2.396 62 F HA 0.266 4.793 4.527 0.000 0.000 0.343 62 F C 0.403 176.140 175.800 -0.105 0.000 1.104 62 F CA -0.090 57.846 58.000 -0.106 0.000 1.161 62 F CB 1.773 40.725 39.000 -0.079 0.000 1.146 62 F HN -0.082 nan 8.300 nan 0.000 0.522 63 S N 2.510 118.214 115.700 0.008 0.000 2.750 63 S HA 0.657 5.127 4.470 -0.000 0.000 0.276 63 S C -0.465 174.104 174.600 -0.051 0.000 1.165 63 S CA -0.561 57.626 58.200 -0.021 0.000 1.047 63 S CB 0.519 63.689 63.200 -0.051 0.000 1.056 63 S HN 0.922 nan 8.310 nan 0.000 0.481 64 G N 2.269 111.069 108.800 -0.001 0.000 2.410 64 G HA2 0.743 4.703 3.960 -0.000 0.000 0.330 64 G HA3 0.743 4.703 3.960 -0.000 0.000 0.330 64 G C -0.380 174.591 174.900 0.120 0.000 1.142 64 G CA -0.238 44.895 45.100 0.056 0.000 0.902 64 G HN 1.340 nan 8.290 nan 0.000 0.491 65 S N -0.905 114.912 115.700 0.196 0.000 2.672 65 S HA 0.916 5.386 4.470 -0.000 0.000 0.271 65 S C -0.046 174.690 174.600 0.227 0.000 1.171 65 S CA 0.226 58.524 58.200 0.163 0.000 0.817 65 S CB 1.387 64.627 63.200 0.068 0.000 1.150 65 S HN 2.663 nan 8.310 nan 0.000 0.478 66 G N -0.101 108.749 108.800 0.085 0.000 2.603 66 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 66 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 66 G C -0.467 174.344 174.900 -0.148 0.000 1.286 66 G CA 0.171 45.197 45.100 -0.123 0.000 0.871 66 G HN 2.529 nan 8.290 nan 0.000 0.568 67 S N -1.189 114.199 115.700 -0.518 0.000 2.586 67 S HA 0.928 5.398 4.470 -0.000 0.000 0.277 67 S C 0.946 175.300 174.600 -0.410 0.000 1.131 67 S CA 0.724 58.773 58.200 -0.252 0.000 0.848 67 S CB 1.305 64.475 63.200 -0.050 0.000 1.091 67 S HN 3.181 nan 8.310 nan 0.000 0.453 68 G N 1.619 110.333 108.800 -0.145 0.000 4.315 68 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 68 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 68 G C 0.804 175.650 174.900 -0.090 0.000 1.649 68 G CA 1.213 46.205 45.100 -0.180 0.000 1.108 68 G HN 2.296 nan 8.290 nan 0.000 0.667 69 T N -3.032 111.396 114.554 -0.210 0.000 3.046 69 T HA 0.477 4.827 4.350 -0.000 0.000 0.270 69 T C 0.339 174.976 174.700 -0.105 0.000 0.920 69 T CA 0.869 62.949 62.100 -0.033 0.000 0.874 69 T CB 0.830 69.674 68.868 -0.039 0.000 1.214 69 T HN 0.561 nan 8.240 nan 0.000 0.536 70 Q N 1.007 120.522 119.800 -0.475 0.000 2.333 70 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 70 Q C -1.661 173.923 176.000 -0.693 0.000 1.007 70 Q CA -0.351 55.243 55.803 -0.348 0.000 0.810 70 Q CB 1.870 30.488 28.738 -0.200 0.000 1.264 70 Q HN 0.424 nan 8.270 nan 0.000 0.452 71 F N 0.113 120.123 119.950 0.101 0.000 2.603 71 F HA 0.619 5.146 4.527 -0.000 0.000 0.317 71 F C 0.337 176.309 175.800 0.288 0.000 1.066 71 F CA -0.827 57.284 58.000 0.186 0.000 0.941 71 F CB 2.109 41.235 39.000 0.209 0.000 1.291 71 F HN 0.389 nan 8.300 nan 0.000 0.472 72 S N 1.541 117.518 115.700 0.462 0.000 2.549 72 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 72 S C -1.896 172.753 174.600 0.082 0.000 1.109 72 S CA -0.718 57.642 58.200 0.268 0.000 0.905 72 S CB 2.014 65.269 63.200 0.091 0.000 1.081 72 S HN 0.725 nan 8.310 nan 0.000 0.477 73 L N 1.910 122.931 121.223 -0.338 0.000 2.349 73 L HA 0.701 5.041 4.340 -0.000 0.000 0.278 73 L C -0.649 175.956 176.870 -0.441 0.000 0.996 73 L CA -0.288 54.145 54.840 -0.678 0.000 0.825 73 L CB 1.545 42.604 42.059 -1.667 0.000 1.243 73 L HN 0.949 nan 8.230 nan 0.000 0.412 74 K N 5.631 125.850 120.400 -0.302 0.000 2.221 74 K HA 0.664 4.984 4.320 -0.000 0.000 0.258 74 K C -1.492 174.916 176.600 -0.320 0.000 0.944 74 K CA -0.602 55.527 56.287 -0.264 0.000 0.823 74 K CB 1.276 33.674 32.500 -0.169 0.000 1.113 74 K HN 0.720 nan 8.250 nan 0.000 0.431 75 I N 3.959 124.296 120.570 -0.389 0.000 2.411 75 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 75 I C -0.463 175.422 176.117 -0.388 0.000 1.012 75 I CA -0.889 60.082 61.300 -0.548 0.000 1.119 75 I CB 1.586 39.155 38.000 -0.718 0.000 1.261 75 I HN 0.517 nan 8.210 nan 0.000 0.448 76 N N 4.269 122.770 118.700 -0.332 0.000 2.444 76 N HA 0.051 4.791 4.740 -0.000 0.000 0.271 76 N C 0.147 175.535 175.510 -0.203 0.000 1.069 76 N CA 0.087 53.007 53.050 -0.216 0.000 0.965 76 N CB 1.570 39.964 38.487 -0.155 0.000 1.092 76 N HN 0.640 nan 8.380 nan 0.000 0.476 77 S N 1.862 117.473 115.700 -0.148 0.000 3.341 77 S HA -0.186 4.284 4.470 -0.000 0.000 0.414 77 S C 0.251 174.772 174.600 -0.131 0.000 0.869 77 S CA -0.257 57.879 58.200 -0.107 0.000 1.349 77 S CB -1.183 61.971 63.200 -0.077 0.000 0.938 77 S HN 0.425 nan 8.310 nan 0.000 0.615 78 L N 3.740 124.875 121.223 -0.147 0.000 2.543 78 L HA 0.080 4.420 4.340 -0.000 0.000 0.285 78 L C 1.039 177.890 176.870 -0.032 0.000 1.236 78 L CA 0.481 55.214 54.840 -0.178 0.000 0.871 78 L CB 0.279 42.208 42.059 -0.216 0.000 1.121 78 L HN 0.548 nan 8.230 nan 0.000 0.501 79 Q N 3.530 123.317 119.800 -0.021 0.000 2.297 79 Q HA 0.325 4.665 4.340 -0.000 0.000 0.269 79 Q C -1.704 174.438 176.000 0.236 0.000 1.051 79 Q CA -2.063 53.796 55.803 0.093 0.000 0.869 79 Q CB 1.124 29.897 28.738 0.058 0.000 1.346 79 Q HN 0.218 nan 8.270 nan 0.000 0.457 80 P HA -0.231 nan 4.420 nan 0.000 0.216 80 P C 0.890 178.386 177.300 0.327 0.000 1.154 80 P CA 1.643 64.914 63.100 0.286 0.000 0.865 80 P CB 0.269 32.044 31.700 0.126 0.000 0.789 81 E N -0.707 119.617 120.200 0.207 0.000 2.472 81 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 81 E C 0.571 177.291 176.600 0.200 0.000 1.046 81 E CA 1.027 57.536 56.400 0.181 0.000 0.871 81 E CB -0.875 28.904 29.700 0.132 0.000 0.806 81 E HN 0.305 nan 8.360 nan 0.000 0.533 82 D N 0.284 120.789 120.400 0.175 0.000 2.333 82 D HA 0.061 4.701 4.640 -0.000 0.000 0.208 82 D C -0.003 176.311 176.300 0.023 0.000 0.984 82 D CA 0.142 54.209 54.000 0.112 0.000 0.873 82 D CB -0.185 40.547 40.800 -0.113 0.000 0.935 82 D HN 0.133 nan 8.370 nan 0.000 0.521 83 F N 0.733 120.790 119.950 0.177 0.000 2.418 83 F HA 0.461 4.988 4.527 -0.000 0.000 0.341 83 F C 1.605 177.485 175.800 0.134 0.000 1.120 83 F CA 0.522 58.624 58.000 0.170 0.000 1.232 83 F CB 1.200 40.262 39.000 0.103 0.000 1.175 83 F HN -0.022 nan 8.300 nan 0.000 0.569 84 G N 0.717 109.686 108.800 0.283 0.000 2.332 84 G HA2 0.200 4.160 3.960 -0.000 0.000 0.265 84 G HA3 0.200 4.160 3.960 -0.000 0.000 0.265 84 G C -1.528 173.425 174.900 0.088 0.000 1.329 84 G CA -1.006 44.174 45.100 0.134 0.000 0.949 84 G HN 0.602 nan 8.290 nan 0.000 0.476 85 S N -0.771 114.911 115.700 -0.031 0.000 2.608 85 S HA 0.792 5.262 4.470 -0.000 0.000 0.291 85 S C -1.441 172.998 174.600 -0.267 0.000 1.146 85 S CA -0.189 57.977 58.200 -0.058 0.000 1.043 85 S CB 1.121 64.292 63.200 -0.048 0.000 1.037 85 S HN 0.464 nan 8.310 nan 0.000 0.520 86 Y N 0.879 121.141 120.300 -0.063 0.000 2.406 86 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 86 Y C -1.033 174.873 175.900 0.009 0.000 0.975 86 Y CA -0.728 57.437 58.100 0.108 0.000 1.056 86 Y CB 1.189 39.752 38.460 0.171 0.000 1.210 86 Y HN 0.565 nan 8.280 nan 0.000 0.448 87 Y N 1.874 122.478 120.300 0.507 0.000 2.409 87 Y HA 0.559 5.109 4.550 -0.000 0.000 0.343 87 Y C 0.138 176.286 175.900 0.413 0.000 0.973 87 Y CA -1.381 56.976 58.100 0.427 0.000 1.064 87 Y CB 1.361 40.025 38.460 0.339 0.000 1.207 87 Y HN 0.739 nan 8.280 nan 0.000 0.452 88 c N 1.856 120.582 118.600 0.209 0.000 2.351 88 c HA 0.835 5.405 4.570 -0.000 0.000 0.359 88 c C -0.559 173.511 174.090 -0.032 0.000 1.193 88 c CA -0.615 55.503 56.329 -0.351 0.000 2.270 88 c CB 1.353 43.242 42.510 -1.035 0.000 2.369 88 c HN 0.886 nan 8.230 nan 0.000 0.553 89 Q N 1.493 121.190 119.800 -0.170 0.000 2.327 89 Q HA 0.251 4.591 4.340 -0.000 0.000 0.265 89 Q C -1.324 174.533 176.000 -0.239 0.000 0.993 89 Q CA -0.160 55.481 55.803 -0.270 0.000 0.885 89 Q CB 1.567 30.042 28.738 -0.438 0.000 1.379 89 Q HN 1.109 nan 8.270 nan 0.000 0.408 90 H N 2.567 121.494 119.070 -0.237 0.000 2.562 90 H HA 0.288 4.844 4.556 -0.000 0.000 0.352 90 H C -0.910 174.382 175.328 -0.061 0.000 1.125 90 H CA 0.107 56.045 56.048 -0.185 0.000 1.379 90 H CB 0.774 30.459 29.762 -0.129 0.000 1.464 90 H HN 0.839 nan 8.280 nan 0.000 0.563 91 H N 1.640 120.716 119.070 0.011 0.000 2.551 91 H HA 0.190 4.746 4.556 -0.000 0.000 0.238 91 H C -1.411 174.018 175.328 0.169 0.000 1.345 91 H CA -0.866 55.160 56.048 -0.038 0.000 1.105 91 H CB -0.985 28.747 29.762 -0.051 0.000 1.805 91 H HN 0.681 nan 8.280 nan 0.000 0.553 92 Y N 2.143 122.581 120.300 0.229 0.000 2.902 92 Y HA 0.457 5.007 4.550 -0.000 0.000 0.353 92 Y C 0.559 176.561 175.900 0.169 0.000 1.116 92 Y CA -0.222 57.985 58.100 0.179 0.000 1.222 92 Y CB -0.245 38.389 38.460 0.290 0.000 1.302 92 Y HN 0.923 nan 8.280 nan 0.000 0.590 93 G N 2.156 111.048 108.800 0.154 0.000 2.860 93 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.553 93 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.553 93 G C -0.373 174.554 174.900 0.045 0.000 1.439 93 G CA -0.334 44.776 45.100 0.017 0.000 0.879 93 G HN 0.787 nan 8.290 nan 0.000 0.545 94 T N -0.349 114.206 114.554 0.001 0.000 2.934 94 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 94 T C -1.522 173.184 174.700 0.011 0.000 1.005 94 T CA -0.479 61.626 62.100 0.007 0.000 1.041 94 T CB 1.864 70.723 68.868 -0.015 0.000 1.042 94 T HN 0.900 nan 8.240 nan 0.000 0.505 95 P HA 0.334 nan 4.420 nan 0.000 0.278 95 P C -0.726 176.594 177.300 0.034 0.000 1.238 95 P CA -0.754 62.359 63.100 0.021 0.000 0.794 95 P CB 0.570 32.283 31.700 0.021 0.000 0.955 96 L N 2.476 123.637 121.223 -0.102 0.000 2.417 96 L HA 0.351 4.691 4.340 -0.000 0.000 0.268 96 L C 1.140 177.858 176.870 -0.253 0.000 1.158 96 L CA 0.521 55.141 54.840 -0.366 0.000 0.819 96 L CB 0.452 42.272 42.059 -0.399 0.000 1.112 96 L HN 0.683 nan 8.230 nan 0.000 0.458 97 T N -0.665 113.688 114.554 -0.336 0.000 2.909 97 T HA 0.679 5.029 4.350 -0.000 0.000 0.299 97 T C -0.599 173.940 174.700 -0.269 0.000 1.073 97 T CA -0.631 61.405 62.100 -0.106 0.000 0.999 97 T CB 1.433 70.370 68.868 0.115 0.000 1.098 97 T HN 0.098 nan 8.240 nan 0.000 0.477 98 F N 0.526 120.490 119.950 0.022 0.000 2.483 98 F HA 0.714 5.240 4.527 -0.000 0.000 0.329 98 F C 1.336 177.196 175.800 0.100 0.000 1.064 98 F CA -0.533 57.495 58.000 0.047 0.000 0.986 98 F CB 1.515 40.520 39.000 0.008 0.000 1.218 98 F HN 1.006 nan 8.300 nan 0.000 0.484 99 G N -0.011 108.988 108.800 0.331 0.000 2.651 99 G HA2 0.402 4.362 3.960 -0.000 0.000 0.260 99 G HA3 0.402 4.362 3.960 -0.000 0.000 0.260 99 G C 0.506 175.606 174.900 0.333 0.000 1.216 99 G CA -0.137 45.112 45.100 0.248 0.000 0.913 99 G HN 0.874 nan 8.290 nan 0.000 0.535 100 A N -1.009 121.948 122.820 0.230 0.000 2.208 100 A HA 0.547 4.867 4.320 -0.000 0.000 0.209 100 A C 1.440 179.127 177.584 0.171 0.000 1.161 100 A CA 1.358 53.529 52.037 0.223 0.000 0.782 100 A CB -0.875 18.209 19.000 0.139 0.000 0.816 100 A HN 2.544 nan 8.150 nan 0.000 0.477 101 G N -2.316 106.514 108.800 0.051 0.000 2.663 101 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 101 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 101 G C -0.513 174.328 174.900 -0.098 0.000 1.246 101 G CA -0.369 44.540 45.100 -0.319 0.000 0.795 101 G HN 0.653 nan 8.290 nan 0.000 0.627 102 T N 1.286 115.800 114.554 -0.068 0.000 2.841 102 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 102 T C 0.038 174.783 174.700 0.074 0.000 0.991 102 T CA -0.580 61.553 62.100 0.055 0.000 0.966 102 T CB 1.643 70.588 68.868 0.128 0.000 0.962 102 T HN 0.679 nan 8.240 nan 0.000 0.438 103 K N 3.426 123.871 120.400 0.075 0.000 2.253 103 K HA 0.477 4.797 4.320 -0.000 0.000 0.277 103 K C -0.973 175.727 176.600 0.167 0.000 1.053 103 K CA -0.795 55.560 56.287 0.112 0.000 0.892 103 K CB 0.508 33.060 32.500 0.087 0.000 1.102 103 K HN 0.316 nan 8.250 nan 0.000 0.469 104 L N 4.905 126.272 121.223 0.239 0.000 2.264 104 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 104 L C -0.941 176.190 176.870 0.436 0.000 1.039 104 L CA 0.189 55.190 54.840 0.268 0.000 0.829 104 L CB 0.866 43.045 42.059 0.200 0.000 1.211 104 L HN 0.632 nan 8.230 nan 0.000 0.427 105 E N 3.779 124.220 120.200 0.402 0.000 2.222 105 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 105 E C -0.919 175.838 176.600 0.262 0.000 0.963 105 E CA -0.971 55.651 56.400 0.369 0.000 0.837 105 E CB 1.956 31.832 29.700 0.295 0.000 1.183 105 E HN 0.511 nan 8.360 nan 0.000 0.403 106 L N 1.897 123.010 121.223 -0.183 0.000 2.380 106 L HA 0.287 4.627 4.340 -0.000 0.000 0.273 106 L C 0.370 177.162 176.870 -0.130 0.000 1.138 106 L CA 0.020 54.553 54.840 -0.511 0.000 0.832 106 L CB 0.382 41.975 42.059 -0.776 0.000 1.124 106 L HN 0.544 nan 8.230 nan 0.000 0.454 107 K N 4.667 125.006 120.400 -0.103 0.000 2.143 107 K HA 0.704 5.024 4.320 -0.000 0.000 0.272 107 K C -0.375 176.053 176.600 -0.287 0.000 1.001 107 K CA -0.556 55.696 56.287 -0.059 0.000 0.915 107 K CB 1.320 33.844 32.500 0.040 0.000 1.047 107 K HN 0.820 nan 8.250 nan 0.000 0.458 108 R N -0.429 119.717 120.500 -0.591 0.000 2.810 108 R HA 0.816 5.156 4.340 -0.000 0.000 0.266 108 R C -0.394 175.627 176.300 -0.465 0.000 1.061 108 R CA -0.456 55.320 56.100 -0.541 0.000 0.943 108 R CB 1.207 31.133 30.300 -0.625 0.000 1.237 108 R HN 0.703 nan 8.270 nan 0.000 0.459 109 A N 0.870 123.549 122.820 -0.234 0.000 2.386 109 A HA 0.264 4.584 4.320 -0.000 0.000 0.248 109 A C -0.594 177.023 177.584 0.056 0.000 1.082 109 A CA -0.343 51.661 52.037 -0.055 0.000 0.789 109 A CB -0.023 18.966 19.000 -0.019 0.000 1.025 109 A HN 0.680 nan 8.150 nan 0.000 0.490 110 D N 0.237 120.765 120.400 0.212 0.000 2.449 110 D HA 0.432 5.072 4.640 -0.000 0.000 0.236 110 D C 0.083 176.551 176.300 0.280 0.000 1.149 110 D CA 1.592 55.800 54.000 0.347 0.000 0.878 110 D CB 0.835 41.773 40.800 0.229 0.000 1.198 110 D HN 0.781 nan 8.370 nan 0.000 0.446 111 A N 0.918 123.968 122.820 0.384 0.000 2.459 111 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 111 A C -0.529 177.252 177.584 0.329 0.000 1.039 111 A CA -0.645 51.564 52.037 0.286 0.000 0.698 111 A CB 1.375 20.508 19.000 0.222 0.000 1.261 111 A HN 0.544 nan 8.150 nan 0.000 0.405 112 A N 3.778 126.734 122.820 0.227 0.000 2.407 112 A HA 0.711 5.031 4.320 -0.000 0.000 0.248 112 A C -2.111 175.535 177.584 0.103 0.000 1.082 112 A CA -1.169 50.964 52.037 0.160 0.000 0.785 112 A CB -0.349 18.721 19.000 0.117 0.000 1.020 112 A HN 0.615 nan 8.150 nan 0.000 0.489 113 P HA 0.171 nan 4.420 nan 0.000 0.274 113 P C -0.492 176.841 177.300 0.057 0.000 1.231 113 P CA 0.045 63.184 63.100 0.065 0.000 0.790 113 P CB 0.600 32.213 31.700 -0.144 0.000 0.951 114 T N 1.971 116.583 114.554 0.096 0.000 2.738 114 T HA 0.277 4.627 4.350 -0.000 0.000 0.298 114 T C 0.139 174.888 174.700 0.082 0.000 0.962 114 T CA -0.264 61.880 62.100 0.073 0.000 0.972 114 T CB 0.059 68.973 68.868 0.076 0.000 0.928 114 T HN 0.086 nan 8.240 nan 0.000 0.474 115 V N 3.833 123.772 119.914 0.043 0.000 2.427 115 V HA 0.528 4.648 4.120 -0.000 0.000 0.286 115 V C 0.194 176.308 176.094 0.033 0.000 1.034 115 V CA -0.569 61.751 62.300 0.033 0.000 0.893 115 V CB 1.644 33.444 31.823 -0.038 0.000 0.982 115 V HN 0.875 nan 8.190 nan 0.000 0.452 116 S N 4.965 120.714 115.700 0.082 0.000 2.521 116 S HA 0.695 5.165 4.470 -0.000 0.000 0.295 116 S C -0.626 173.885 174.600 -0.149 0.000 1.098 116 S CA -0.413 57.770 58.200 -0.027 0.000 0.999 116 S CB 1.899 65.208 63.200 0.182 0.000 1.034 116 S HN 0.680 nan 8.310 nan 0.000 0.483 117 I N 2.624 122.955 120.570 -0.399 0.000 2.603 117 I HA 0.685 4.855 4.170 -0.000 0.000 0.300 117 I C -1.911 173.777 176.117 -0.716 0.000 1.017 117 I CA -1.067 60.063 61.300 -0.283 0.000 1.098 117 I CB 1.022 39.013 38.000 -0.015 0.000 1.279 117 I HN 0.551 nan 8.210 nan 0.000 0.437 118 F N 7.123 127.009 119.950 -0.106 0.000 2.539 118 F HA 0.551 5.078 4.527 -0.000 0.000 0.318 118 F C -2.282 173.300 175.800 -0.362 0.000 1.135 118 F CA -2.082 55.781 58.000 -0.228 0.000 0.915 118 F CB 1.511 40.399 39.000 -0.186 0.000 1.176 118 F HN 0.236 nan 8.300 nan 0.000 0.440 119 P HA 0.281 nan 4.420 nan 0.000 0.276 119 P C -2.718 174.394 177.300 -0.313 0.000 1.252 119 P CA -1.718 61.002 63.100 -0.634 0.000 0.802 119 P CB 0.304 31.438 31.700 -0.943 0.000 1.035 120 P HA -0.013 nan 4.420 nan 0.000 0.266 120 P C 0.193 177.367 177.300 -0.210 0.000 1.193 120 P CA 0.466 63.357 63.100 -0.349 0.000 0.770 120 P CB 0.035 31.378 31.700 -0.596 0.000 0.836 121 S N 0.406 116.015 115.700 -0.152 0.000 2.584 121 S HA 0.141 4.611 4.470 -0.000 0.000 0.273 121 S C 1.488 176.044 174.600 -0.074 0.000 1.311 121 S CA 0.101 58.245 58.200 -0.093 0.000 1.034 121 S CB 0.712 63.867 63.200 -0.076 0.000 0.939 121 S HN 0.503 nan 8.310 nan 0.000 0.513 122 S N 1.712 117.387 115.700 -0.041 0.000 2.387 122 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 122 S C 1.380 175.964 174.600 -0.026 0.000 1.035 122 S CA 1.464 59.652 58.200 -0.020 0.000 1.014 122 S CB -0.852 62.345 63.200 -0.005 0.000 0.836 122 S HN 0.803 nan 8.310 nan 0.000 0.466 123 E N 1.420 121.601 120.200 -0.032 0.000 2.033 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 123 E C 2.331 178.908 176.600 -0.039 0.000 1.011 123 E CA 1.814 58.196 56.400 -0.031 0.000 0.815 123 E CB -0.428 29.252 29.700 -0.034 0.000 0.755 123 E HN 0.786 nan 8.360 nan 0.000 0.451 124 Q N 0.223 119.989 119.800 -0.057 0.000 2.084 124 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 124 Q C 2.186 178.149 176.000 -0.062 0.000 0.978 124 Q CA 1.190 56.953 55.803 -0.068 0.000 0.844 124 Q CB -0.143 28.536 28.738 -0.099 0.000 0.898 124 Q HN 0.309 nan 8.270 nan 0.000 0.426 125 L N 0.592 121.778 121.223 -0.062 0.000 2.127 125 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 125 L C 2.692 179.555 176.870 -0.011 0.000 1.089 125 L CA 1.732 56.551 54.840 -0.035 0.000 0.757 125 L CB -0.815 41.239 42.059 -0.009 0.000 0.899 125 L HN 0.472 nan 8.230 nan 0.000 0.434 126 T N -3.992 110.554 114.554 -0.013 0.000 3.007 126 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 126 T C 1.746 176.441 174.700 -0.009 0.000 1.107 126 T CA 1.086 63.182 62.100 -0.006 0.000 1.118 126 T CB -0.326 68.538 68.868 -0.007 0.000 0.889 126 T HN 0.436 nan 8.240 nan 0.000 0.506 127 S N -0.130 115.559 115.700 -0.018 0.000 2.575 127 S HA 0.497 4.967 4.470 -0.000 0.000 0.215 127 S C 1.829 176.420 174.600 -0.015 0.000 0.966 127 S CA 0.288 58.478 58.200 -0.017 0.000 0.911 127 S CB -0.360 62.825 63.200 -0.024 0.000 0.780 127 S HN 1.180 nan 8.310 nan 0.000 0.514 128 G N -0.120 108.673 108.800 -0.011 0.000 2.194 128 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.236 128 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.236 128 G C 0.325 175.217 174.900 -0.013 0.000 0.987 128 G CA -0.283 44.815 45.100 -0.005 0.000 0.635 128 G HN 1.122 nan 8.290 nan 0.000 0.520 129 G N -0.737 108.042 108.800 -0.035 0.000 2.489 129 G HA2 0.861 4.821 3.960 -0.000 0.000 0.327 129 G HA3 0.861 4.821 3.960 -0.000 0.000 0.327 129 G C -0.384 174.453 174.900 -0.105 0.000 1.189 129 G CA -0.065 45.000 45.100 -0.058 0.000 0.962 129 G HN 1.658 nan 8.290 nan 0.000 0.486 130 A N 0.584 123.314 122.820 -0.150 0.000 2.599 130 A HA 0.680 5.000 4.320 -0.000 0.000 0.281 130 A C -0.329 177.072 177.584 -0.305 0.000 1.137 130 A CA -0.439 51.422 52.037 -0.293 0.000 0.767 130 A CB 1.063 19.838 19.000 -0.376 0.000 1.266 130 A HN 0.684 nan 8.150 nan 0.000 0.420 131 S N 0.862 116.386 115.700 -0.293 0.000 2.451 131 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 131 S C -0.138 174.280 174.600 -0.304 0.000 1.116 131 S CA -0.485 57.553 58.200 -0.270 0.000 1.093 131 S CB 1.496 64.579 63.200 -0.196 0.000 1.017 131 S HN 0.642 nan 8.310 nan 0.000 0.482 132 V N 3.912 123.624 119.914 -0.337 0.000 2.417 132 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 132 V C -0.255 175.759 176.094 -0.133 0.000 1.024 132 V CA -0.634 61.523 62.300 -0.238 0.000 0.861 132 V CB 1.515 33.189 31.823 -0.249 0.000 0.985 132 V HN 0.651 nan 8.190 nan 0.000 0.436 133 V N 3.714 123.662 119.914 0.057 0.000 2.581 133 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 133 V C -0.335 175.889 176.094 0.217 0.000 1.041 133 V CA -0.477 61.864 62.300 0.068 0.000 0.907 133 V CB 1.928 33.602 31.823 -0.248 0.000 0.994 133 V HN 1.014 nan 8.190 nan 0.000 0.442 134 c N 5.796 124.473 118.600 0.129 0.000 2.431 134 c HA 0.739 5.309 4.570 -0.000 0.000 0.321 134 c C -1.051 172.998 174.090 -0.067 0.000 1.202 134 c CA -0.665 55.681 56.329 0.027 0.000 1.398 134 c CB 0.090 42.541 42.510 -0.098 0.000 2.047 134 c HN 0.667 nan 8.230 nan 0.000 0.465 135 F N 5.788 125.849 119.950 0.185 0.000 2.436 135 F HA 0.669 5.196 4.527 -0.000 0.000 0.340 135 F C -0.063 175.775 175.800 0.063 0.000 1.113 135 F CA -0.949 57.124 58.000 0.121 0.000 1.022 135 F CB 1.442 40.545 39.000 0.170 0.000 1.128 135 F HN 0.287 nan 8.300 nan 0.000 0.466 136 L N 4.244 125.614 121.223 0.245 0.000 2.356 136 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 136 L C -0.457 176.615 176.870 0.338 0.000 1.029 136 L CA -0.134 54.794 54.840 0.146 0.000 0.897 136 L CB 0.537 42.560 42.059 -0.060 0.000 1.256 136 L HN 0.518 nan 8.230 nan 0.000 0.444 137 N N 2.086 120.947 118.700 0.270 0.000 2.443 137 N HA 0.355 5.095 4.740 -0.000 0.000 0.295 137 N C -0.496 175.132 175.510 0.197 0.000 1.076 137 N CA -0.896 52.277 53.050 0.206 0.000 0.919 137 N CB 0.779 39.320 38.487 0.090 0.000 1.176 137 N HN 0.454 nan 8.380 nan 0.000 0.487 138 N N 0.785 119.524 118.700 0.064 0.000 2.667 138 N HA -0.205 4.535 4.740 -0.000 0.000 0.263 138 N C -1.490 174.084 175.510 0.106 0.000 1.038 138 N CA 0.774 53.827 53.050 0.005 0.000 0.749 138 N CB -1.290 37.204 38.487 0.011 0.000 0.892 138 N HN 0.399 nan 8.380 nan 0.000 0.546 139 F N -1.923 118.085 119.950 0.097 0.000 2.594 139 F HA 0.865 5.392 4.527 -0.000 0.000 0.335 139 F C -0.269 175.720 175.800 0.314 0.000 1.058 139 F CA -1.459 56.597 58.000 0.093 0.000 0.981 139 F CB 1.341 40.236 39.000 -0.175 0.000 1.289 139 F HN 0.029 nan 8.300 nan 0.000 0.490 140 Y N 1.399 121.997 120.300 0.496 0.000 2.474 140 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 140 Y C -2.959 173.272 175.900 0.552 0.000 1.160 140 Y CA -2.079 56.304 58.100 0.472 0.000 1.056 140 Y CB 2.276 40.887 38.460 0.252 0.000 1.330 140 Y HN 0.523 nan 8.280 nan 0.000 0.447 141 P HA 0.085 nan 4.420 nan 0.000 0.277 141 P C -0.104 177.210 177.300 0.022 0.000 1.276 141 P CA -0.085 62.645 63.100 -0.617 0.000 0.788 141 P CB 1.265 32.668 31.700 -0.494 0.000 1.114 142 K N -0.300 119.888 120.400 -0.354 0.000 2.209 142 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 142 K C 0.368 177.040 176.600 0.120 0.000 1.048 142 K CA 0.853 56.908 56.287 -0.387 0.000 0.940 142 K CB -0.524 31.254 32.500 -1.203 0.000 0.729 142 K HN 0.412 nan 8.250 nan 0.000 0.451 143 D N 0.835 121.253 120.400 0.030 0.000 2.401 143 D HA 0.135 4.775 4.640 -0.000 0.000 0.254 143 D C -0.818 175.624 176.300 0.238 0.000 1.192 143 D CA 0.392 54.431 54.000 0.066 0.000 0.885 143 D CB 0.344 41.121 40.800 -0.039 0.000 1.147 143 D HN 0.200 nan 8.370 nan 0.000 0.478 144 I N 2.909 123.628 120.570 0.249 0.000 2.908 144 I HA 0.314 4.484 4.170 -0.000 0.000 0.300 144 I C -1.790 174.423 176.117 0.160 0.000 1.385 144 I CA -0.950 60.459 61.300 0.181 0.000 1.004 144 I CB 1.925 39.872 38.000 -0.088 0.000 1.309 144 I HN 0.374 nan 8.210 nan 0.000 0.449 145 N N 5.055 123.794 118.700 0.064 0.000 2.407 145 N HA 0.596 5.336 4.740 -0.000 0.000 0.277 145 N C -1.956 173.540 175.510 -0.023 0.000 0.995 145 N CA -0.430 52.652 53.050 0.053 0.000 0.903 145 N CB 2.111 40.617 38.487 0.033 0.000 1.218 145 N HN 0.405 nan 8.380 nan 0.000 0.487 146 V N 3.329 123.227 119.914 -0.026 0.000 2.581 146 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 146 V C -0.998 175.033 176.094 -0.105 0.000 1.041 146 V CA -0.428 61.794 62.300 -0.131 0.000 0.907 146 V CB 1.307 33.014 31.823 -0.193 0.000 0.994 146 V HN 0.715 nan 8.190 nan 0.000 0.442 147 K N 4.903 125.188 120.400 -0.191 0.000 2.464 147 K HA 0.466 4.786 4.320 -0.000 0.000 0.253 147 K C -2.002 174.483 176.600 -0.191 0.000 0.933 147 K CA -0.403 55.826 56.287 -0.096 0.000 0.801 147 K CB 2.305 34.779 32.500 -0.043 0.000 1.271 147 K HN 0.684 nan 8.250 nan 0.000 0.430 148 W N 2.680 123.982 121.300 0.004 0.000 2.478 148 W HA 0.399 5.059 4.660 -0.000 0.000 0.318 148 W C -0.165 176.347 176.519 -0.012 0.000 1.062 148 W CA -0.609 56.744 57.345 0.012 0.000 1.210 148 W CB 1.321 30.801 29.460 0.033 0.000 1.325 148 W HN 0.011 nan 8.180 nan 0.000 0.496 149 K N 4.761 125.291 120.400 0.218 0.000 2.378 149 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 149 K C -1.064 175.533 176.600 -0.005 0.000 0.931 149 K CA -0.927 55.398 56.287 0.064 0.000 0.794 149 K CB 2.496 34.994 32.500 -0.003 0.000 1.181 149 K HN 0.488 nan 8.250 nan 0.000 0.425 150 I N 2.290 122.776 120.570 -0.139 0.000 2.389 150 I HA 0.080 4.250 4.170 -0.000 0.000 0.288 150 I C -0.367 175.531 176.117 -0.365 0.000 0.999 150 I CA -0.490 60.577 61.300 -0.388 0.000 1.129 150 I CB 1.317 39.029 38.000 -0.480 0.000 1.288 150 I HN 0.574 nan 8.210 nan 0.000 0.444 151 D N 5.481 125.667 120.400 -0.357 0.000 2.737 151 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 151 D C 1.167 177.383 176.300 -0.141 0.000 1.155 151 D CA 1.754 55.629 54.000 -0.209 0.000 0.667 151 D CB -0.814 39.907 40.800 -0.133 0.000 1.060 151 D HN 1.142 nan 8.370 nan 0.000 0.427 152 G N -1.868 106.854 108.800 -0.129 0.000 2.268 152 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.240 152 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.240 152 G C 0.457 175.316 174.900 -0.068 0.000 1.010 152 G CA 0.391 45.442 45.100 -0.082 0.000 0.618 152 G HN 0.572 nan 8.290 nan 0.000 0.516 153 S N 0.931 116.579 115.700 -0.087 0.000 2.525 153 S HA 0.510 4.980 4.470 -0.000 0.000 0.278 153 S C 0.085 174.658 174.600 -0.045 0.000 1.234 153 S CA -0.423 57.740 58.200 -0.062 0.000 1.058 153 S CB 2.032 65.188 63.200 -0.072 0.000 0.983 153 S HN 0.508 nan 8.310 nan 0.000 0.495 154 E N 1.412 121.604 120.200 -0.012 0.000 2.360 154 E HA 0.139 4.489 4.350 -0.000 0.000 0.269 154 E C -0.193 176.425 176.600 0.031 0.000 1.022 154 E CA -0.421 55.994 56.400 0.025 0.000 0.887 154 E CB 0.507 30.225 29.700 0.031 0.000 0.990 154 E HN 0.291 nan 8.360 nan 0.000 0.426 155 R N 2.771 123.317 120.500 0.076 0.000 2.343 155 R HA 0.120 4.460 4.340 -0.000 0.000 0.320 155 R C 0.272 176.624 176.300 0.088 0.000 0.956 155 R CA 0.029 56.164 56.100 0.058 0.000 0.836 155 R CB 0.844 31.170 30.300 0.043 0.000 1.151 155 R HN 0.603 nan 8.270 nan 0.000 0.450 156 Q N 1.894 121.728 119.800 0.057 0.000 2.396 156 Q HA 0.157 4.497 4.340 -0.000 0.000 0.220 156 Q C -0.286 175.742 176.000 0.046 0.000 0.900 156 Q CA 0.206 56.049 55.803 0.066 0.000 0.925 156 Q CB 0.294 29.064 28.738 0.054 0.000 1.065 156 Q HN 0.546 nan 8.270 nan 0.000 0.535 157 N N 0.690 119.403 118.700 0.023 0.000 2.503 157 N HA 0.283 5.023 4.740 -0.000 0.000 0.267 157 N C 0.541 176.041 175.510 -0.017 0.000 1.214 157 N CA 0.785 53.840 53.050 0.009 0.000 0.959 157 N CB 0.620 39.111 38.487 0.006 0.000 1.142 157 N HN 0.280 nan 8.380 nan 0.000 0.455 158 G N -0.559 108.229 108.800 -0.020 0.000 2.225 158 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 158 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 158 G C -0.370 174.480 174.900 -0.083 0.000 1.024 158 G CA 0.109 45.179 45.100 -0.050 0.000 0.784 158 G HN 0.394 nan 8.290 nan 0.000 0.507 159 V N 1.057 120.949 119.914 -0.036 0.000 2.394 159 V HA 0.626 4.746 4.120 -0.000 0.000 0.282 159 V C 0.613 176.728 176.094 0.034 0.000 1.031 159 V CA -0.575 61.714 62.300 -0.018 0.000 0.881 159 V CB 1.709 33.591 31.823 0.099 0.000 0.982 159 V HN 0.296 nan 8.190 nan 0.000 0.451 160 L N 5.388 126.628 121.223 0.030 0.000 2.325 160 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 160 L C -0.343 176.562 176.870 0.059 0.000 1.004 160 L CA -0.329 54.540 54.840 0.047 0.000 0.823 160 L CB 1.604 43.675 42.059 0.020 0.000 1.236 160 L HN 0.652 nan 8.230 nan 0.000 0.415 161 N N 1.502 120.243 118.700 0.068 0.000 2.361 161 N HA 0.578 5.318 4.740 -0.000 0.000 0.302 161 N C -1.066 174.451 175.510 0.011 0.000 1.074 161 N CA -0.414 52.615 53.050 -0.035 0.000 0.850 161 N CB 2.260 40.706 38.487 -0.069 0.000 1.228 161 N HN 0.410 nan 8.380 nan 0.000 0.491 162 S N 1.481 117.113 115.700 -0.113 0.000 2.572 162 S HA 0.428 4.898 4.470 -0.000 0.000 0.274 162 S C -1.826 172.782 174.600 0.014 0.000 1.150 162 S CA -0.687 57.569 58.200 0.092 0.000 0.944 162 S CB 0.785 64.049 63.200 0.107 0.000 1.071 162 S HN 0.495 nan 8.310 nan 0.000 0.479 163 W N 3.376 124.754 121.300 0.131 0.000 2.606 163 W HA 0.385 5.044 4.660 -0.000 0.000 0.332 163 W C 0.549 177.142 176.519 0.122 0.000 1.052 163 W CA -0.676 56.757 57.345 0.146 0.000 1.223 163 W CB 1.969 31.510 29.460 0.134 0.000 1.383 163 W HN 0.800 nan 8.180 nan 0.000 0.524 164 T N -1.048 113.702 114.554 0.326 0.000 2.874 164 T HA 0.231 4.581 4.350 -0.000 0.000 0.281 164 T C 0.020 174.874 174.700 0.256 0.000 0.994 164 T CA -0.725 61.501 62.100 0.209 0.000 1.015 164 T CB 1.613 70.543 68.868 0.103 0.000 1.028 164 T HN 0.199 nan 8.240 nan 0.000 0.523 165 D N 0.590 121.090 120.400 0.166 0.000 2.358 165 D HA 0.114 4.753 4.640 -0.000 0.000 0.244 165 D C 0.356 176.685 176.300 0.048 0.000 1.163 165 D CA -0.319 53.782 54.000 0.167 0.000 0.945 165 D CB 0.584 41.447 40.800 0.105 0.000 1.152 165 D HN 0.695 nan 8.370 nan 0.000 0.451 166 Q N 0.945 120.717 119.800 -0.047 0.000 2.283 166 Q HA -0.086 4.254 4.340 -0.000 0.000 0.301 166 Q C -0.193 175.651 176.000 -0.260 0.000 1.063 166 Q CA 0.230 55.760 55.803 -0.454 0.000 0.952 166 Q CB 0.533 29.031 28.738 -0.400 0.000 1.166 166 Q HN 0.297 nan 8.270 nan 0.000 0.381 167 D N 1.920 122.138 120.400 -0.304 0.000 2.417 167 D HA -0.041 4.599 4.640 -0.000 0.000 0.250 167 D C 0.483 176.684 176.300 -0.166 0.000 1.166 167 D CA 0.333 54.221 54.000 -0.186 0.000 0.881 167 D CB 0.960 41.652 40.800 -0.180 0.000 1.164 167 D HN 0.705 nan 8.370 nan 0.000 0.467 168 S N 3.158 118.794 115.700 -0.107 0.000 2.561 168 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 168 S C 1.276 175.822 174.600 -0.089 0.000 0.977 168 S CA 0.361 58.508 58.200 -0.088 0.000 0.926 168 S CB 0.235 63.412 63.200 -0.039 0.000 0.769 168 S HN 0.468 nan 8.310 nan 0.000 0.533 169 K N 1.087 121.432 120.400 -0.091 0.000 2.276 169 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 169 K C 0.766 177.308 176.600 -0.098 0.000 1.052 169 K CA 1.121 57.360 56.287 -0.079 0.000 0.984 169 K CB 0.123 32.585 32.500 -0.062 0.000 0.836 169 K HN 0.551 nan 8.250 nan 0.000 0.490 170 D N -1.528 118.800 120.400 -0.121 0.000 2.539 170 D HA 0.069 4.709 4.640 -0.000 0.000 0.232 170 D C -0.219 175.974 176.300 -0.177 0.000 1.256 170 D CA -0.092 53.830 54.000 -0.129 0.000 0.810 170 D CB 0.525 41.267 40.800 -0.096 0.000 1.090 170 D HN -0.123 nan 8.370 nan 0.000 0.519 171 S N -0.784 114.785 115.700 -0.218 0.000 3.380 171 S HA -0.194 4.276 4.470 -0.000 0.000 0.300 171 S C 0.699 175.127 174.600 -0.286 0.000 1.255 171 S CA 1.262 59.294 58.200 -0.280 0.000 0.963 171 S CB -2.620 60.391 63.200 -0.314 0.000 1.106 171 S HN 0.876 nan 8.310 nan 0.000 0.629 172 T N -1.339 113.055 114.554 -0.268 0.000 2.884 172 T HA 0.732 5.082 4.350 -0.000 0.000 0.277 172 T C -0.304 174.058 174.700 -0.563 0.000 0.976 172 T CA -0.553 61.406 62.100 -0.235 0.000 0.956 172 T CB 0.911 69.709 68.868 -0.116 0.000 1.113 172 T HN 0.177 nan 8.240 nan 0.000 0.554 173 Y N -0.896 119.199 120.300 -0.342 0.000 2.524 173 Y HA 0.660 5.210 4.550 -0.000 0.000 0.344 173 Y C 0.419 175.874 175.900 -0.742 0.000 1.012 173 Y CA -0.847 56.971 58.100 -0.470 0.000 1.068 173 Y CB 2.694 40.843 38.460 -0.518 0.000 1.249 173 Y HN 0.778 nan 8.280 nan 0.000 0.468 174 S N 2.607 118.210 115.700 -0.161 0.000 2.599 174 S HA 0.738 5.208 4.470 -0.000 0.000 0.287 174 S C -1.340 173.364 174.600 0.174 0.000 1.105 174 S CA -0.896 57.306 58.200 0.003 0.000 0.899 174 S CB 1.984 65.189 63.200 0.009 0.000 1.100 174 S HN 0.655 nan 8.310 nan 0.000 0.482 175 M N 1.868 121.607 119.600 0.232 0.000 2.470 175 M HA 0.573 5.053 4.480 -0.000 0.000 0.285 175 M C -1.686 174.632 176.300 0.029 0.000 1.213 175 M CA -0.333 54.926 55.300 -0.068 0.000 0.901 175 M CB 2.100 34.472 32.600 -0.380 0.000 1.718 175 M HN 0.631 nan 8.290 nan 0.000 0.469 176 S N 1.986 117.670 115.700 -0.027 0.000 2.502 176 S HA 0.687 5.157 4.470 -0.000 0.000 0.304 176 S C -1.427 173.160 174.600 -0.021 0.000 1.097 176 S CA -0.417 57.854 58.200 0.118 0.000 1.045 176 S CB 1.721 65.076 63.200 0.258 0.000 1.019 176 S HN 0.713 nan 8.310 nan 0.000 0.481 177 S N 3.256 118.979 115.700 0.038 0.000 2.605 177 S HA 0.650 5.120 4.470 -0.000 0.000 0.308 177 S C -1.010 173.765 174.600 0.292 0.000 1.113 177 S CA -0.401 57.893 58.200 0.157 0.000 1.049 177 S CB 1.117 64.446 63.200 0.215 0.000 1.001 177 S HN 0.734 nan 8.310 nan 0.000 0.480 178 T N 5.291 119.926 114.554 0.135 0.000 2.770 178 T HA 0.415 4.765 4.350 -0.000 0.000 0.283 178 T C -0.796 173.754 174.700 -0.249 0.000 0.988 178 T CA -0.404 61.676 62.100 -0.033 0.000 0.957 178 T CB 0.956 69.780 68.868 -0.073 0.000 0.930 178 T HN 0.546 nan 8.240 nan 0.000 0.443 179 L N 4.402 125.220 121.223 -0.676 0.000 2.255 179 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 179 L C -0.160 176.425 176.870 -0.475 0.000 1.046 179 L CA 0.222 54.554 54.840 -0.847 0.000 0.816 179 L CB 0.569 41.655 42.059 -1.622 0.000 1.197 179 L HN 0.525 nan 8.230 nan 0.000 0.427 180 T N 6.718 121.101 114.554 -0.286 0.000 2.767 180 T HA 0.675 5.025 4.350 -0.000 0.000 0.284 180 T C -0.172 174.448 174.700 -0.134 0.000 0.973 180 T CA -0.230 61.754 62.100 -0.194 0.000 0.996 180 T CB 0.737 69.526 68.868 -0.132 0.000 0.927 180 T HN 0.490 nan 8.240 nan 0.000 0.456 181 L N 1.869 123.026 121.223 -0.110 0.000 2.257 181 L HA 0.672 5.012 4.340 -0.000 0.000 0.257 181 L C 0.747 177.607 176.870 -0.017 0.000 1.033 181 L CA -1.353 53.469 54.840 -0.029 0.000 0.835 181 L CB 1.939 44.023 42.059 0.042 0.000 1.398 181 L HN 0.601 nan 8.230 nan 0.000 0.429 182 T N -3.355 111.216 114.554 0.029 0.000 2.913 182 T HA 0.184 4.534 4.350 -0.000 0.000 0.287 182 T C 0.766 175.507 174.700 0.069 0.000 1.008 182 T CA -0.659 61.459 62.100 0.029 0.000 1.067 182 T CB 1.668 70.557 68.868 0.035 0.000 0.996 182 T HN 0.680 nan 8.240 nan 0.000 0.513 183 K N 0.917 121.350 120.400 0.054 0.000 2.032 183 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 183 K C 1.567 178.256 176.600 0.147 0.000 1.048 183 K CA 2.345 58.694 56.287 0.105 0.000 0.927 183 K CB -0.594 31.943 32.500 0.062 0.000 0.712 183 K HN 0.861 nan 8.250 nan 0.000 0.441 184 D N 0.094 120.547 120.400 0.089 0.000 2.219 184 D HA -0.197 4.443 4.640 -0.000 0.000 0.205 184 D C 1.741 178.089 176.300 0.079 0.000 0.970 184 D CA 1.030 55.072 54.000 0.070 0.000 0.851 184 D CB -0.441 40.382 40.800 0.037 0.000 0.943 184 D HN 0.415 nan 8.370 nan 0.000 0.488 185 E N -0.953 119.316 120.200 0.114 0.000 2.152 185 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 185 E C 1.741 178.485 176.600 0.240 0.000 0.983 185 E CA 0.297 56.785 56.400 0.147 0.000 0.818 185 E CB -0.194 29.606 29.700 0.167 0.000 0.758 185 E HN 0.356 nan 8.360 nan 0.000 0.467 186 Y N 1.997 122.378 120.300 0.134 0.000 2.207 186 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 186 Y C 1.775 177.789 175.900 0.190 0.000 1.156 186 Y CA 1.569 59.777 58.100 0.180 0.000 1.182 186 Y CB 0.078 38.556 38.460 0.030 0.000 0.979 186 Y HN -0.004 nan 8.280 nan 0.000 0.521 187 E N 0.306 120.507 120.200 0.002 0.000 2.478 187 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 187 E C 1.746 178.262 176.600 -0.141 0.000 1.046 187 E CA 0.577 56.910 56.400 -0.112 0.000 0.870 187 E CB -0.158 29.535 29.700 -0.012 0.000 0.818 187 E HN 0.600 nan 8.360 nan 0.000 0.527 188 R N -0.065 120.329 120.500 -0.176 0.000 2.317 188 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 188 R C 0.468 176.374 176.300 -0.656 0.000 0.914 188 R CA 0.345 56.219 56.100 -0.377 0.000 1.060 188 R CB 0.359 30.393 30.300 -0.444 0.000 1.015 188 R HN 0.143 nan 8.270 nan 0.000 0.498 189 H N -2.807 116.214 119.070 -0.082 0.000 2.894 189 H HA 0.298 4.854 4.556 -0.000 0.000 0.368 189 H C 0.577 175.799 175.328 -0.177 0.000 1.181 189 H CA -0.042 55.905 56.048 -0.168 0.000 1.146 189 H CB 1.554 31.145 29.762 -0.286 0.000 1.839 189 H HN 0.062 nan 8.280 nan 0.000 0.557 190 N N 0.521 119.152 118.700 -0.115 0.000 2.564 190 N HA -0.037 4.703 4.740 -0.000 0.000 0.202 190 N C 0.718 176.115 175.510 -0.188 0.000 1.052 190 N CA 0.532 53.523 53.050 -0.098 0.000 0.872 190 N CB 0.660 39.102 38.487 -0.075 0.000 1.303 190 N HN 0.377 nan 8.380 nan 0.000 0.440 191 S N -0.047 115.451 115.700 -0.337 0.000 2.429 191 S HA 0.632 5.102 4.470 -0.000 0.000 0.302 191 S C -1.671 172.561 174.600 -0.613 0.000 1.115 191 S CA -0.429 57.555 58.200 -0.360 0.000 1.095 191 S CB -0.238 62.833 63.200 -0.216 0.000 0.987 191 S HN 0.389 nan 8.310 nan 0.000 0.474 192 Y N 2.554 122.611 120.300 -0.406 0.000 2.350 192 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 192 Y C 0.503 176.362 175.900 -0.068 0.000 0.961 192 Y CA -0.666 57.294 58.100 -0.233 0.000 1.100 192 Y CB 2.380 40.620 38.460 -0.368 0.000 1.179 192 Y HN 0.495 nan 8.280 nan 0.000 0.454 193 T N 2.571 117.230 114.554 0.176 0.000 2.848 193 T HA 0.265 4.615 4.350 -0.000 0.000 0.285 193 T C -1.234 173.441 174.700 -0.042 0.000 0.995 193 T CA -0.558 61.590 62.100 0.079 0.000 0.970 193 T CB 1.103 69.963 68.868 -0.014 0.000 0.976 193 T HN 0.744 nan 8.240 nan 0.000 0.441 194 c N 3.990 122.430 118.600 -0.267 0.000 2.273 194 c HA 0.643 5.213 4.570 -0.000 0.000 0.328 194 c C 0.124 173.976 174.090 -0.398 0.000 1.275 194 c CA -0.408 55.492 56.329 -0.715 0.000 1.704 194 c CB -0.940 41.139 42.510 -0.718 0.000 2.326 194 c HN 1.014 nan 8.230 nan 0.000 0.517 195 E N 4.370 124.340 120.200 -0.384 0.000 2.191 195 E HA 0.665 5.015 4.350 -0.000 0.000 0.263 195 E C -0.918 175.553 176.600 -0.215 0.000 0.881 195 E CA -0.349 55.916 56.400 -0.225 0.000 0.757 195 E CB 1.552 31.163 29.700 -0.149 0.000 1.147 195 E HN 0.893 nan 8.360 nan 0.000 0.414 196 A N 3.518 126.233 122.820 -0.174 0.000 2.318 196 A HA 0.589 4.909 4.320 -0.000 0.000 0.324 196 A C -0.640 176.888 177.584 -0.093 0.000 1.170 196 A CA -0.603 51.338 52.037 -0.159 0.000 0.810 196 A CB 1.711 20.586 19.000 -0.208 0.000 1.198 196 A HN 0.559 nan 8.150 nan 0.000 0.484 197 T N 2.886 117.404 114.554 -0.060 0.000 2.791 197 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 197 T C -0.635 174.093 174.700 0.045 0.000 0.999 197 T CA -0.107 61.986 62.100 -0.012 0.000 0.952 197 T CB 0.273 69.132 68.868 -0.014 0.000 0.938 197 T HN 0.713 nan 8.240 nan 0.000 0.444 198 H N 1.669 120.693 119.070 -0.078 0.000 2.865 198 H HA 0.356 4.912 4.556 -0.000 0.000 0.372 198 H C 0.925 176.238 175.328 -0.024 0.000 1.173 198 H CA -0.805 55.202 56.048 -0.069 0.000 1.147 198 H CB 1.985 31.687 29.762 -0.100 0.000 1.805 198 H HN 0.543 nan 8.280 nan 0.000 0.553 199 K N 0.693 120.794 120.400 -0.498 0.000 2.127 199 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 199 K C 1.358 177.861 176.600 -0.161 0.000 1.047 199 K CA 2.240 58.330 56.287 -0.327 0.000 0.927 199 K CB -0.216 32.035 32.500 -0.414 0.000 0.716 199 K HN 0.697 nan 8.250 nan 0.000 0.450 200 T N -1.781 112.712 114.554 -0.102 0.000 3.139 200 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 200 T C 0.761 175.496 174.700 0.058 0.000 1.164 200 T CA 0.530 62.670 62.100 0.067 0.000 1.075 200 T CB -0.048 68.958 68.868 0.229 0.000 0.904 200 T HN 0.118 nan 8.240 nan 0.000 0.540 201 S N -0.578 115.143 115.700 0.034 0.000 2.552 201 S HA 0.426 4.896 4.470 -0.000 0.000 0.272 201 S C 0.795 175.400 174.600 0.009 0.000 1.150 201 S CA -0.122 58.093 58.200 0.025 0.000 0.849 201 S CB 1.273 64.494 63.200 0.036 0.000 1.113 201 S HN 0.296 nan 8.310 nan 0.000 0.458 202 T N 0.619 115.175 114.554 0.004 0.000 3.014 202 T HA 0.177 4.527 4.350 -0.000 0.000 0.263 202 T C 0.670 175.368 174.700 -0.003 0.000 1.078 202 T CA 0.326 62.425 62.100 -0.002 0.000 1.135 202 T CB -0.262 68.604 68.868 -0.003 0.000 0.895 202 T HN 0.429 nan 8.240 nan 0.000 0.480 203 S N 3.644 119.344 115.700 -0.000 0.000 2.439 203 S HA 0.408 4.878 4.470 -0.000 0.000 0.282 203 S C -2.444 172.152 174.600 -0.007 0.000 1.170 203 S CA -1.072 57.126 58.200 -0.004 0.000 1.054 203 S CB 0.706 63.905 63.200 -0.003 0.000 0.956 203 S HN 0.263 nan 8.310 nan 0.000 0.490 204 P HA 0.152 nan 4.420 nan 0.000 0.269 204 P C -0.442 176.838 177.300 -0.034 0.000 1.209 204 P CA -0.403 62.681 63.100 -0.027 0.000 0.776 204 P CB 0.355 32.031 31.700 -0.039 0.000 0.876 205 I N 2.402 122.944 120.570 -0.047 0.000 2.474 205 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 205 I C 0.395 176.467 176.117 -0.075 0.000 1.048 205 I CA -0.257 61.011 61.300 -0.052 0.000 1.383 205 I CB 0.821 38.785 38.000 -0.060 0.000 1.412 205 I HN 0.096 nan 8.210 nan 0.000 0.531 206 V N 7.421 127.298 119.914 -0.062 0.000 2.709 206 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 206 V C -0.833 175.227 176.094 -0.057 0.000 1.062 206 V CA -0.583 61.673 62.300 -0.072 0.000 0.901 206 V CB 2.094 33.882 31.823 -0.057 0.000 1.003 206 V HN 0.662 nan 8.190 nan 0.000 0.425 207 K N 4.030 124.389 120.400 -0.069 0.000 2.378 207 K HA 0.767 5.087 4.320 -0.000 0.000 0.252 207 K C -0.963 175.646 176.600 0.014 0.000 0.931 207 K CA -0.396 55.872 56.287 -0.032 0.000 0.794 207 K CB 2.182 34.650 32.500 -0.053 0.000 1.181 207 K HN 0.849 nan 8.250 nan 0.000 0.425 208 S N 1.329 117.070 115.700 0.068 0.000 2.697 208 S HA 0.813 5.283 4.470 -0.000 0.000 0.289 208 S C -1.219 173.529 174.600 0.246 0.000 1.149 208 S CA -0.855 57.415 58.200 0.117 0.000 0.850 208 S CB 1.401 64.620 63.200 0.033 0.000 1.151 208 S HN 0.546 nan 8.310 nan 0.000 0.491 209 F N -0.798 119.215 119.950 0.105 0.000 2.725 209 F HA 0.581 5.108 4.527 -0.000 0.000 0.309 209 F C -1.873 174.024 175.800 0.162 0.000 1.132 209 F CA -0.790 57.273 58.000 0.105 0.000 0.957 209 F CB 0.862 39.919 39.000 0.095 0.000 1.286 209 F HN 0.521 nan 8.300 nan 0.000 0.440 210 N N 2.655 121.465 118.700 0.183 0.000 2.372 210 N HA 0.330 5.070 4.740 -0.000 0.000 0.291 210 N C 0.363 176.021 175.510 0.246 0.000 1.024 210 N CA -0.898 52.186 53.050 0.057 0.000 0.873 210 N CB 2.651 41.165 38.487 0.045 0.000 1.206 210 N HN 0.770 nan 8.380 nan 0.000 0.486 211 R N 2.213 122.818 120.500 0.175 0.000 2.083 211 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 211 R C 0.857 177.251 176.300 0.156 0.000 1.137 211 R CA 1.637 57.877 56.100 0.234 0.000 0.951 211 R CB -0.332 29.971 30.300 0.004 0.000 0.851 211 R HN 0.703 nan 8.270 nan 0.000 0.434 212 N N 0.572 119.322 118.700 0.082 0.000 2.807 212 N HA 0.388 5.128 4.740 -0.000 0.000 0.259 212 N C -0.435 175.118 175.510 0.072 0.000 1.149 212 N CA 0.649 53.735 53.050 0.059 0.000 1.042 212 N CB 0.216 38.716 38.487 0.022 0.000 1.367 212 N HN 0.665 nan 8.380 nan 0.000 0.516 213 E N 0.000 120.257 120.200 0.095 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.452 56.400 0.087 0.000 0.976 213 E CB 0.000 29.762 29.700 0.103 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440