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 1ip7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcAV 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 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 2 V N 2.542 122.430 119.914 -0.044 0.000 2.334 2 V HA 0.401 4.514 4.120 -0.012 0.000 0.281 2 V C -0.635 175.483 176.094 0.039 0.000 1.016 2 V CA -0.577 61.756 62.300 0.056 0.000 0.832 2 V CB 0.395 32.249 31.823 0.053 0.000 0.999 2 V HN 0.597 nan 8.190 nan 0.000 0.439 3 F N 2.908 122.877 119.950 0.032 0.000 2.459 3 F HA 0.236 4.755 4.527 -0.013 0.000 0.346 3 F C 0.998 176.800 175.800 0.002 0.000 1.128 3 F CA 0.307 58.291 58.000 -0.026 0.000 1.268 3 F CB 0.616 39.541 39.000 -0.124 0.000 1.161 3 F HN 0.447 nan 8.300 nan 0.000 0.583 4 E N 3.502 123.795 120.200 0.156 0.000 2.313 4 E HA 0.122 4.465 4.350 -0.012 0.000 0.272 4 E C 1.087 177.697 176.600 0.017 0.000 1.038 4 E CA -0.409 56.051 56.400 0.101 0.000 0.863 4 E CB 1.089 30.821 29.700 0.053 0.000 1.060 4 E HN 0.722 nan 8.360 nan 0.000 0.402 5 R N 2.649 123.153 120.500 0.005 0.000 2.154 5 R HA -0.235 4.098 4.340 -0.012 0.000 0.236 5 R C 2.026 178.259 176.300 -0.112 0.000 1.121 5 R CA 2.824 58.857 56.100 -0.112 0.000 0.915 5 R CB -0.692 29.655 30.300 0.079 0.000 0.856 5 R HN 0.690 nan 8.270 nan 0.000 0.431 6 c N 0.461 119.047 118.600 -0.024 0.000 2.432 6 c HA -0.029 4.534 4.570 -0.012 0.000 0.280 6 c C 2.512 176.596 174.090 -0.010 0.000 1.353 6 c CA 0.640 56.961 56.329 -0.013 0.000 1.766 6 c CB -0.928 41.586 42.510 0.008 0.000 1.924 6 c HN 0.653 nan 8.230 nan 0.000 0.509 7 E N 0.709 120.921 120.200 0.020 0.000 2.051 7 E HA -0.227 4.116 4.350 -0.012 0.000 0.192 7 E C 2.075 178.732 176.600 0.094 0.000 0.991 7 E CA 1.099 57.554 56.400 0.092 0.000 0.799 7 E CB -0.177 29.616 29.700 0.157 0.000 0.748 7 E HN 0.512 nan 8.360 nan 0.000 0.449 8 L N 0.974 122.178 121.223 -0.032 0.000 2.046 8 L HA -0.074 4.259 4.340 -0.012 0.000 0.208 8 L C 2.303 179.001 176.870 -0.288 0.000 1.077 8 L CA 2.144 56.730 54.840 -0.422 0.000 0.747 8 L CB -0.751 40.864 42.059 -0.740 0.000 0.896 8 L HN 0.175 nan 8.230 nan 0.000 0.432 9 A N -0.146 122.567 122.820 -0.178 0.000 1.892 9 A HA -0.262 4.051 4.320 -0.012 0.000 0.218 9 A C 2.414 179.962 177.584 -0.060 0.000 1.188 9 A CA 2.109 54.093 52.037 -0.088 0.000 0.631 9 A CB -0.616 18.366 19.000 -0.030 0.000 0.822 9 A HN 0.530 nan 8.150 nan 0.000 0.447 10 R N -1.141 119.336 120.500 -0.039 0.000 2.081 10 R HA -0.085 4.248 4.340 -0.012 0.000 0.235 10 R C 2.290 178.572 176.300 -0.031 0.000 1.131 10 R CA 1.760 57.849 56.100 -0.018 0.000 0.960 10 R CB -0.811 29.491 30.300 0.003 0.000 0.856 10 R HN 0.551 nan 8.270 nan 0.000 0.436 11 T N 1.769 116.295 114.554 -0.048 0.000 2.708 11 T HA -0.070 4.273 4.350 -0.012 0.000 0.266 11 T C 1.931 176.563 174.700 -0.113 0.000 1.037 11 T CA 1.019 63.085 62.100 -0.057 0.000 1.146 11 T CB -0.148 68.691 68.868 -0.050 0.000 0.865 11 T HN 0.122 nan 8.240 nan 0.000 0.435 12 L N 0.678 121.801 121.223 -0.167 0.000 2.083 12 L HA -0.093 4.240 4.340 -0.012 0.000 0.209 12 L C 2.717 179.507 176.870 -0.133 0.000 1.083 12 L CA 1.352 56.080 54.840 -0.186 0.000 0.752 12 L CB -0.471 41.473 42.059 -0.191 0.000 0.899 12 L HN 0.232 nan 8.230 nan 0.000 0.433 13 K N 0.573 120.929 120.400 -0.073 0.000 2.057 13 K HA -0.226 4.087 4.320 -0.012 0.000 0.206 13 K C 2.338 178.917 176.600 -0.035 0.000 1.050 13 K CA 1.285 57.553 56.287 -0.033 0.000 0.935 13 K CB -0.030 32.466 32.500 -0.006 0.000 0.715 13 K HN 0.100 nan 8.250 nan 0.000 0.439 14 R N 0.653 121.130 120.500 -0.038 0.000 2.120 14 R HA -0.060 4.273 4.340 -0.012 0.000 0.234 14 R C 1.546 177.819 176.300 -0.045 0.000 1.123 14 R CA 1.108 57.190 56.100 -0.030 0.000 0.975 14 R CB -0.104 30.184 30.300 -0.021 0.000 0.866 14 R HN 0.231 nan 8.270 nan 0.000 0.446 15 L N 0.472 121.649 121.223 -0.078 0.000 2.645 15 L HA 0.218 4.551 4.340 -0.012 0.000 0.234 15 L C 0.774 177.566 176.870 -0.131 0.000 1.165 15 L CA 0.364 55.141 54.840 -0.106 0.000 0.944 15 L CB 0.236 42.213 42.059 -0.137 0.000 1.149 15 L HN 0.545 nan 8.230 nan 0.000 0.446 16 G N -0.076 108.675 108.800 -0.082 0.000 2.221 16 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.265 16 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.265 16 G C 0.809 175.678 174.900 -0.052 0.000 1.041 16 G CA 0.264 45.340 45.100 -0.041 0.000 0.807 16 G HN 0.233 nan 8.290 nan 0.000 0.502 17 M N -0.167 119.354 119.600 -0.133 0.000 2.510 17 M HA 0.131 4.604 4.480 -0.012 0.000 0.256 17 M C 0.887 177.290 176.300 0.171 0.000 1.132 17 M CA 0.201 55.386 55.300 -0.192 0.000 1.105 17 M CB -0.295 31.884 32.600 -0.702 0.000 1.375 17 M HN 0.260 nan 8.290 nan 0.000 0.477 18 D N 1.294 121.778 120.400 0.139 0.000 2.346 18 D HA 0.296 4.929 4.640 -0.012 0.000 0.267 18 D C 1.177 177.591 176.300 0.190 0.000 1.320 18 D CA 1.318 55.432 54.000 0.190 0.000 0.951 18 D CB 0.042 40.907 40.800 0.109 0.000 1.079 18 D HN 0.571 nan 8.370 nan 0.000 0.509 19 G N 3.539 112.475 108.800 0.226 0.000 2.175 19 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.244 19 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.244 19 G C 0.260 175.257 174.900 0.162 0.000 0.982 19 G CA 0.042 45.229 45.100 0.145 0.000 0.641 19 G HN 0.576 nan 8.290 nan 0.000 0.527 20 Y N 2.483 122.899 120.300 0.193 0.000 2.632 20 Y HA 0.362 4.904 4.550 -0.012 0.000 0.329 20 Y C 1.479 177.461 175.900 0.136 0.000 1.174 20 Y CA 0.568 58.771 58.100 0.173 0.000 1.469 20 Y CB 0.393 38.984 38.460 0.218 0.000 1.242 20 Y HN 0.316 nan 8.280 nan 0.000 0.540 21 R N 4.031 124.265 120.500 -0.442 0.000 3.516 21 R HA -0.207 4.126 4.340 -0.012 0.000 0.271 21 R C 1.022 177.242 176.300 -0.134 0.000 1.098 21 R CA 0.952 56.884 56.100 -0.280 0.000 0.732 21 R CB -2.177 28.011 30.300 -0.186 0.000 1.152 21 R HN 1.421 nan 8.270 nan 0.000 0.455 22 G N -0.645 108.100 108.800 -0.092 0.000 2.155 22 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.257 22 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.257 22 G C 0.296 175.152 174.900 -0.072 0.000 0.983 22 G CA 0.443 45.505 45.100 -0.062 0.000 0.676 22 G HN 0.436 nan 8.290 nan 0.000 0.528 23 I N 2.445 122.963 120.570 -0.087 0.000 2.304 23 I HA 0.377 4.540 4.170 -0.012 0.000 0.291 23 I C 1.208 177.269 176.117 -0.094 0.000 1.018 23 I CA -0.223 60.927 61.300 -0.250 0.000 1.260 23 I CB 1.373 38.949 38.000 -0.707 0.000 1.390 23 I HN 0.311 nan 8.210 nan 0.000 0.475 24 S N 5.524 121.184 115.700 -0.067 0.000 2.589 24 S HA 0.093 4.556 4.470 -0.012 0.000 0.265 24 S C 0.959 175.644 174.600 0.141 0.000 1.342 24 S CA -0.677 57.557 58.200 0.057 0.000 1.005 24 S CB 1.171 64.405 63.200 0.057 0.000 0.909 24 S HN 0.610 nan 8.310 nan 0.000 0.555 25 L N 1.945 123.299 121.223 0.218 0.000 2.046 25 L HA 0.027 4.360 4.340 -0.012 0.000 0.208 25 L C 2.625 179.623 176.870 0.213 0.000 1.077 25 L CA 2.377 57.379 54.840 0.269 0.000 0.747 25 L CB -1.676 40.480 42.059 0.162 0.000 0.896 25 L HN 0.952 nan 8.230 nan 0.000 0.432 26 A N -0.605 122.312 122.820 0.161 0.000 1.940 26 A HA -0.244 4.069 4.320 -0.012 0.000 0.219 26 A C 2.164 179.815 177.584 0.112 0.000 1.176 26 A CA 1.989 54.131 52.037 0.175 0.000 0.631 26 A CB -0.781 18.332 19.000 0.190 0.000 0.814 26 A HN 0.649 nan 8.150 nan 0.000 0.446 27 N N -1.318 117.429 118.700 0.077 0.000 2.216 27 N HA -0.152 4.581 4.740 -0.012 0.000 0.183 27 N C 1.650 177.154 175.510 -0.010 0.000 1.017 27 N CA 1.297 54.383 53.050 0.060 0.000 0.861 27 N CB -0.309 38.174 38.487 -0.006 0.000 0.986 27 N HN 0.779 nan 8.380 nan 0.000 0.428 28 W N 1.230 122.510 121.300 -0.032 0.000 2.358 28 W HA 0.001 4.652 4.660 -0.014 0.000 0.303 28 W C 2.424 178.932 176.519 -0.020 0.000 1.208 28 W CA 0.156 57.453 57.345 -0.081 0.000 1.274 28 W CB -0.095 29.317 29.460 -0.079 0.000 1.138 28 W HN 0.001 nan 8.180 nan 0.000 0.515 29 M N -0.849 118.858 119.600 0.179 0.000 2.117 29 M HA -0.205 4.268 4.480 -0.012 0.000 0.262 29 M C 2.200 178.392 176.300 -0.181 0.000 1.065 29 M CA 1.253 56.582 55.300 0.049 0.000 1.114 29 M CB -1.951 30.691 32.600 0.071 0.000 1.361 29 M HN 0.193 nan 8.290 nan 0.000 0.408 30 c N 0.659 118.965 118.600 -0.491 0.000 2.429 30 c HA -0.148 4.415 4.570 -0.012 0.000 0.277 30 c C 2.837 176.943 174.090 0.027 0.000 1.262 30 c CA 0.836 56.796 56.329 -0.614 0.000 1.733 30 c CB -1.248 41.053 42.510 -0.349 0.000 2.010 30 c HN 0.538 nan 8.230 nan 0.000 0.483 31 L N 2.143 123.447 121.223 0.136 0.000 1.994 31 L HA 0.056 4.389 4.340 -0.012 0.000 0.208 31 L C 2.656 179.598 176.870 0.120 0.000 1.071 31 L CA 2.756 57.685 54.840 0.149 0.000 0.745 31 L CB -1.056 40.963 42.059 -0.067 0.000 0.892 31 L HN 0.323 nan 8.230 nan 0.000 0.431 32 A N -0.577 122.345 122.820 0.171 0.000 1.908 32 A HA -0.230 4.083 4.320 -0.012 0.000 0.218 32 A C 2.401 179.999 177.584 0.023 0.000 1.181 32 A CA 1.889 54.002 52.037 0.126 0.000 0.627 32 A CB -0.699 18.386 19.000 0.141 0.000 0.818 32 A HN 0.432 nan 8.150 nan 0.000 0.445 33 K N -0.712 119.653 120.400 -0.058 0.000 1.991 33 K HA -0.199 4.114 4.320 -0.012 0.000 0.212 33 K C 1.757 178.082 176.600 -0.458 0.000 1.049 33 K CA 1.886 57.855 56.287 -0.531 0.000 0.932 33 K CB -0.518 31.729 32.500 -0.422 0.000 0.717 33 K HN 0.714 nan 8.250 nan 0.000 0.441 34 W N 1.399 122.654 121.300 -0.075 0.000 2.519 34 W HA -0.031 4.617 4.660 -0.019 0.000 0.266 34 W C 2.224 178.738 176.519 -0.008 0.000 1.253 34 W CA 0.091 57.418 57.345 -0.031 0.000 1.274 34 W CB 0.173 29.631 29.460 -0.003 0.000 1.114 34 W HN 0.150 nan 8.180 nan 0.000 0.596 35 E N -0.460 119.838 120.200 0.163 0.000 2.060 35 E HA -0.083 4.260 4.350 -0.012 0.000 0.189 35 E C 1.986 178.628 176.600 0.071 0.000 0.974 35 E CA 1.784 58.265 56.400 0.136 0.000 0.808 35 E CB -0.464 29.304 29.700 0.112 0.000 0.768 35 E HN 0.293 nan 8.360 nan 0.000 0.453 36 S N -2.290 113.409 115.700 -0.002 0.000 2.817 36 S HA 0.319 4.782 4.470 -0.012 0.000 0.262 36 S C 1.261 175.806 174.600 -0.092 0.000 1.051 36 S CA 0.464 58.650 58.200 -0.023 0.000 1.185 36 S CB 1.002 64.197 63.200 -0.007 0.000 1.152 36 S HN 0.244 nan 8.310 nan 0.000 0.653 37 G N 1.555 110.218 108.800 -0.229 0.000 2.221 37 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.265 37 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.265 37 G C 0.290 175.024 174.900 -0.277 0.000 1.041 37 G CA 0.113 44.978 45.100 -0.392 0.000 0.807 37 G HN 1.009 nan 8.290 nan 0.000 0.502 38 Y N -3.226 117.041 120.300 -0.056 0.000 4.490 38 Y HA -0.269 4.276 4.550 -0.009 0.000 0.233 38 Y C 1.105 177.036 175.900 0.051 0.000 1.101 38 Y CA 0.401 58.486 58.100 -0.026 0.000 2.010 38 Y CB -1.707 36.776 38.460 0.038 0.000 1.622 38 Y HN 0.590 nan 8.280 nan 0.000 0.675 39 N N 1.615 120.388 118.700 0.121 0.000 2.439 39 N HA 0.143 4.876 4.740 -0.012 0.000 0.249 39 N C 0.926 176.479 175.510 0.071 0.000 1.003 39 N CA 0.475 53.579 53.050 0.090 0.000 0.942 39 N CB 1.246 39.756 38.487 0.038 0.000 1.115 39 N HN 0.238 nan 8.380 nan 0.000 0.505 40 T N 1.110 115.722 114.554 0.097 0.000 2.962 40 T HA -0.011 4.332 4.350 -0.012 0.000 0.270 40 T C 1.347 176.089 174.700 0.069 0.000 1.088 40 T CA 0.854 63.000 62.100 0.077 0.000 1.127 40 T CB 0.040 68.971 68.868 0.104 0.000 0.883 40 T HN 0.356 nan 8.240 nan 0.000 0.493 41 R N 1.145 121.680 120.500 0.058 0.000 2.317 41 R HA 0.451 4.784 4.340 -0.012 0.000 0.208 41 R C 0.917 177.250 176.300 0.055 0.000 0.914 41 R CA 0.216 56.352 56.100 0.060 0.000 1.060 41 R CB -0.239 30.085 30.300 0.040 0.000 1.015 41 R HN 0.527 nan 8.270 nan 0.000 0.498 42 A N 1.787 124.635 122.820 0.046 0.000 2.546 42 A HA 0.145 4.458 4.320 -0.012 0.000 0.243 42 A C 0.394 177.987 177.584 0.015 0.000 1.063 42 A CA 0.457 52.512 52.037 0.030 0.000 0.757 42 A CB 0.079 19.096 19.000 0.029 0.000 0.991 42 A HN 0.269 nan 8.150 nan 0.000 0.503 43 T N -0.064 114.476 114.554 -0.024 0.000 2.912 43 T HA 0.586 4.929 4.350 -0.012 0.000 0.299 43 T C -0.912 173.749 174.700 -0.066 0.000 1.052 43 T CA -0.887 61.140 62.100 -0.121 0.000 0.996 43 T CB 1.511 70.260 68.868 -0.198 0.000 1.070 43 T HN 0.604 nan 8.240 nan 0.000 0.465 44 N N 1.721 120.375 118.700 -0.076 0.000 2.540 44 N HA 0.283 5.016 4.740 -0.012 0.000 0.275 44 N C -1.622 173.909 175.510 0.035 0.000 1.053 44 N CA -0.774 52.280 53.050 0.007 0.000 0.876 44 N CB 0.913 39.421 38.487 0.035 0.000 1.284 44 N HN 0.818 nan 8.380 nan 0.000 0.518 45 Y N 3.132 123.394 120.300 -0.063 0.000 2.304 45 Y HA 0.432 4.994 4.550 0.020 0.000 0.328 45 Y C -0.540 175.356 175.900 -0.006 0.000 1.123 45 Y CA -0.426 57.649 58.100 -0.042 0.000 1.218 45 Y CB 0.712 39.152 38.460 -0.033 0.000 1.207 45 Y HN 0.422 nan 8.280 nan 0.000 0.495 46 N N 5.686 124.003 118.700 -0.639 0.000 2.518 46 N HA 0.240 4.973 4.740 -0.012 0.000 0.254 46 N C 0.177 175.152 175.510 -0.892 0.000 0.979 46 N CA 0.145 52.862 53.050 -0.555 0.000 0.930 46 N CB 1.887 40.237 38.487 -0.229 0.000 1.152 46 N HN 0.891 nan 8.380 nan 0.000 0.505 47 A N 2.324 124.665 122.820 -0.798 0.000 1.972 47 A HA -0.076 4.237 4.320 -0.012 0.000 0.219 47 A C 2.055 179.514 177.584 -0.208 0.000 1.169 47 A CA 1.932 53.682 52.037 -0.478 0.000 0.635 47 A CB -0.666 18.244 19.000 -0.149 0.000 0.810 47 A HN 0.668 nan 8.150 nan 0.000 0.446 48 G N 0.682 109.379 108.800 -0.172 0.000 2.459 48 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.217 48 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.217 48 G C 1.033 175.893 174.900 -0.067 0.000 1.183 48 G CA 1.439 46.488 45.100 -0.086 0.000 0.776 48 G HN 0.707 nan 8.290 nan 0.000 0.552 49 D N -1.472 118.876 120.400 -0.087 0.000 2.469 49 D HA 0.070 4.703 4.640 -0.012 0.000 0.215 49 D C 1.012 177.292 176.300 -0.033 0.000 1.154 49 D CA -0.500 53.471 54.000 -0.050 0.000 0.832 49 D CB -0.304 40.471 40.800 -0.041 0.000 1.008 49 D HN 0.320 nan 8.370 nan 0.000 0.506 50 R N 0.063 120.526 120.500 -0.061 0.000 3.741 50 R HA -0.160 4.173 4.340 -0.012 0.000 0.292 50 R C -0.100 176.305 176.300 0.174 0.000 1.176 50 R CA 1.006 57.172 56.100 0.111 0.000 0.794 50 R CB -2.763 27.655 30.300 0.195 0.000 1.213 50 R HN 0.513 nan 8.270 nan 0.000 0.494 51 S N -0.843 114.881 115.700 0.040 0.000 2.687 51 S HA 0.668 5.131 4.470 -0.012 0.000 0.283 51 S C 0.168 174.854 174.600 0.143 0.000 1.170 51 S CA -0.515 57.741 58.200 0.094 0.000 1.008 51 S CB 2.590 65.804 63.200 0.024 0.000 1.026 51 S HN 0.124 nan 8.310 nan 0.000 0.541 52 T N 1.709 116.377 114.554 0.190 0.000 2.886 52 T HA 0.449 4.792 4.350 -0.012 0.000 0.292 52 T C -1.605 173.100 174.700 0.008 0.000 1.012 52 T CA -0.763 61.370 62.100 0.056 0.000 0.982 52 T CB 1.360 70.163 68.868 -0.109 0.000 1.018 52 T HN 0.638 nan 8.240 nan 0.000 0.451 53 D N 1.803 122.171 120.400 -0.052 0.000 2.225 53 D HA 0.345 4.978 4.640 -0.012 0.000 0.248 53 D C -0.786 175.454 176.300 -0.101 0.000 1.096 53 D CA 0.029 54.081 54.000 0.085 0.000 0.863 53 D CB 1.144 42.033 40.800 0.147 0.000 1.156 53 D HN 0.442 nan 8.370 nan 0.000 0.450 54 Y N 0.279 120.692 120.300 0.188 0.000 2.429 54 Y HA 0.472 5.023 4.550 0.002 0.000 0.342 54 Y C 1.264 177.252 175.900 0.147 0.000 1.004 54 Y CA -0.288 57.904 58.100 0.153 0.000 1.075 54 Y CB 2.041 40.587 38.460 0.142 0.000 1.214 54 Y HN 0.643 nan 8.280 nan 0.000 0.455 55 G N 2.028 110.971 108.800 0.239 0.000 2.697 55 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.240 55 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.240 55 G C 0.726 175.655 174.900 0.048 0.000 1.346 55 G CA 0.097 45.280 45.100 0.138 0.000 0.887 55 G HN 0.882 nan 8.290 nan 0.000 0.569 56 I N -0.534 119.978 120.570 -0.096 0.000 2.335 56 I HA -0.033 4.130 4.170 -0.012 0.000 0.251 56 I C 2.085 178.000 176.117 -0.337 0.000 1.129 56 I CA 1.934 63.060 61.300 -0.289 0.000 1.402 56 I CB -0.155 37.521 38.000 -0.539 0.000 1.069 56 I HN 0.416 nan 8.210 nan 0.000 0.424 57 F N 0.001 119.979 119.950 0.047 0.000 2.695 57 F HA 0.182 4.700 4.527 -0.014 0.000 0.303 57 F C 0.620 176.532 175.800 0.188 0.000 1.091 57 F CA -0.481 57.523 58.000 0.006 0.000 1.300 57 F CB 0.279 39.279 39.000 -0.000 0.000 1.071 57 F HN -0.043 nan 8.300 nan 0.000 0.578 58 Q N 1.334 121.339 119.800 0.341 0.000 2.453 58 Q HA -0.200 4.133 4.340 -0.012 0.000 0.330 58 Q C -0.366 175.923 176.000 0.481 0.000 1.417 58 Q CA 0.641 56.656 55.803 0.353 0.000 0.902 58 Q CB -1.930 26.986 28.738 0.298 0.000 1.154 58 Q HN 0.520 nan 8.270 nan 0.000 0.395 59 I N 1.198 122.052 120.570 0.473 0.000 2.471 59 I HA 0.054 4.217 4.170 -0.012 0.000 0.286 59 I C 1.297 177.692 176.117 0.465 0.000 1.079 59 I CA 0.015 61.573 61.300 0.429 0.000 1.398 59 I CB 0.499 38.713 38.000 0.357 0.000 1.403 59 I HN 0.144 nan 8.210 nan 0.000 0.530 60 N N 4.248 123.237 118.700 0.482 0.000 2.497 60 N HA -0.023 4.710 4.740 -0.012 0.000 0.271 60 N C 1.138 176.906 175.510 0.429 0.000 1.142 60 N CA 0.000 53.323 53.050 0.455 0.000 0.965 60 N CB 1.179 39.921 38.487 0.424 0.000 1.077 60 N HN 0.731 nan 8.380 nan 0.000 0.462 61 S N 3.597 119.506 115.700 0.348 0.000 2.474 61 S HA -0.135 4.328 4.470 -0.012 0.000 0.235 61 S C 1.706 176.316 174.600 0.016 0.000 0.997 61 S CA 0.541 58.877 58.200 0.226 0.000 0.949 61 S CB -0.045 63.350 63.200 0.325 0.000 0.766 61 S HN 0.721 nan 8.310 nan 0.000 0.517 62 R N -0.386 120.035 120.500 -0.132 0.000 2.235 62 R HA 0.014 4.347 4.340 -0.012 0.000 0.213 62 R C 0.854 176.675 176.300 -0.798 0.000 1.059 62 R CA 1.301 57.096 56.100 -0.508 0.000 0.997 62 R CB -0.073 29.776 30.300 -0.752 0.000 0.884 62 R HN 0.664 nan 8.270 nan 0.000 0.462 63 Y N -3.864 116.313 120.300 -0.204 0.000 2.550 63 Y HA 0.154 4.695 4.550 -0.015 0.000 0.275 63 Y C 1.006 176.458 175.900 -0.746 0.000 1.148 63 Y CA -0.653 57.101 58.100 -0.577 0.000 1.200 63 Y CB 0.096 37.989 38.460 -0.944 0.000 1.299 63 Y HN -0.017 nan 8.280 nan 0.000 0.509 64 W N 0.225 121.616 121.300 0.151 0.000 2.808 64 W HA 0.321 4.970 4.660 -0.018 0.000 0.266 64 W C 0.495 177.040 176.519 0.043 0.000 1.247 64 W CA -0.163 57.231 57.345 0.081 0.000 1.440 64 W CB 0.405 29.918 29.460 0.087 0.000 1.040 64 W HN 0.022 nan 8.180 nan 0.000 0.606 65 c N -0.674 118.045 118.600 0.198 0.000 3.171 65 c HA 0.681 5.244 4.570 -0.012 0.000 0.308 65 c C -0.661 173.443 174.090 0.024 0.000 1.334 65 c CA -1.346 55.040 56.329 0.094 0.000 1.473 65 c CB 1.039 43.581 42.510 0.053 0.000 1.866 65 c HN 0.151 nan 8.230 nan 0.000 0.465 66 N N 0.803 119.497 118.700 -0.009 0.000 2.419 66 N HA 0.499 5.232 4.740 -0.012 0.000 0.277 66 N C -0.012 175.462 175.510 -0.060 0.000 1.006 66 N CA -0.103 52.935 53.050 -0.019 0.000 0.923 66 N CB 1.127 39.613 38.487 -0.001 0.000 1.140 66 N HN 0.859 nan 8.380 nan 0.000 0.488 67 D N 2.059 122.438 120.400 -0.034 0.000 2.469 67 D HA 0.182 4.815 4.640 -0.012 0.000 0.215 67 D C 1.004 177.313 176.300 0.015 0.000 1.154 67 D CA 0.103 54.085 54.000 -0.029 0.000 0.832 67 D CB -0.450 40.365 40.800 0.026 0.000 1.008 67 D HN 0.702 nan 8.370 nan 0.000 0.506 68 G N 2.071 110.877 108.800 0.010 0.000 2.180 68 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.263 68 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.263 68 G C 0.633 175.547 174.900 0.023 0.000 0.989 68 G CA 0.958 46.065 45.100 0.012 0.000 0.692 68 G HN 0.646 nan 8.290 nan 0.000 0.526 69 K N -1.302 119.123 120.400 0.041 0.000 2.609 69 K HA 0.287 4.600 4.320 -0.012 0.000 0.195 69 K C -0.258 176.383 176.600 0.069 0.000 1.144 69 K CA -0.139 56.178 56.287 0.049 0.000 1.084 69 K CB 0.448 32.978 32.500 0.049 0.000 0.877 69 K HN 0.133 nan 8.250 nan 0.000 0.540 70 T N 3.492 118.078 114.554 0.054 0.000 2.772 70 T HA 0.350 4.693 4.350 -0.012 0.000 0.288 70 T C -2.708 171.993 174.700 0.002 0.000 0.994 70 T CA -1.541 60.585 62.100 0.044 0.000 0.951 70 T CB 1.656 70.545 68.868 0.034 0.000 0.933 70 T HN -0.021 nan 8.240 nan 0.000 0.447 71 P HA 0.216 nan 4.420 nan 0.000 0.265 71 P C 0.998 178.270 177.300 -0.045 0.000 1.193 71 P CA 0.550 63.642 63.100 -0.013 0.000 0.765 71 P CB 0.281 31.980 31.700 -0.002 0.000 0.823 72 G N 2.064 110.838 108.800 -0.043 0.000 2.379 72 G HA2 -0.112 3.841 3.960 -0.012 0.000 0.297 72 G HA3 -0.112 3.841 3.960 -0.012 0.000 0.297 72 G C 0.433 175.270 174.900 -0.104 0.000 1.004 72 G CA 0.140 45.204 45.100 -0.059 0.000 0.921 72 G HN 0.817 nan 8.290 nan 0.000 0.511 73 A N -1.302 121.454 122.820 -0.106 0.000 2.279 73 A HA 0.946 5.259 4.320 -0.012 0.000 0.303 73 A C 0.697 178.210 177.584 -0.118 0.000 1.108 73 A CA 0.130 52.072 52.037 -0.158 0.000 0.830 73 A CB 1.508 20.434 19.000 -0.124 0.000 1.106 73 A HN 1.851 nan 8.150 nan 0.000 0.493 74 V N -1.125 118.700 119.914 -0.148 0.000 3.181 74 V HA 0.795 4.908 4.120 -0.012 0.000 0.314 74 V C -0.407 175.638 176.094 -0.081 0.000 1.173 74 V CA -0.820 61.425 62.300 -0.092 0.000 1.052 74 V CB 2.040 33.810 31.823 -0.089 0.000 1.123 74 V HN 0.844 nan 8.190 nan 0.000 0.454 75 N N -0.080 118.602 118.700 -0.030 0.000 2.726 75 N HA 0.523 5.256 4.740 -0.012 0.000 0.253 75 N C 0.526 176.044 175.510 0.014 0.000 1.530 75 N CA 0.238 53.300 53.050 0.021 0.000 0.772 75 N CB 0.970 39.505 38.487 0.079 0.000 1.220 75 N HN 1.029 nan 8.380 nan 0.000 0.508 76 A N 0.127 122.882 122.820 -0.108 0.000 1.940 76 A HA -0.135 4.178 4.320 -0.012 0.000 0.219 76 A C 1.835 179.291 177.584 -0.212 0.000 1.176 76 A CA 1.454 53.384 52.037 -0.178 0.000 0.631 76 A CB -0.572 18.259 19.000 -0.282 0.000 0.814 76 A HN 0.648 nan 8.150 nan 0.000 0.446 77 c N -1.618 116.993 118.600 0.019 0.000 2.576 77 c HA 0.225 4.788 4.570 -0.012 0.000 0.267 77 c C 0.590 174.670 174.090 -0.017 0.000 1.364 77 c CA 0.112 56.445 56.329 0.006 0.000 1.723 77 c CB -2.160 40.434 42.510 0.140 0.000 1.778 77 c HN 0.782 nan 8.230 nan 0.000 0.572 78 H N -0.715 118.400 119.070 0.075 0.000 2.672 78 H HA -0.148 4.401 4.556 -0.012 0.000 0.325 78 H C -0.279 175.069 175.328 0.034 0.000 1.158 78 H CA 0.210 56.283 56.048 0.041 0.000 1.134 78 H CB -1.331 28.452 29.762 0.035 0.000 1.553 78 H HN 0.474 nan 8.280 nan 0.000 0.419 79 L N 0.643 121.943 121.223 0.128 0.000 2.540 79 L HA 0.390 4.723 4.340 -0.012 0.000 0.256 79 L C -0.027 176.860 176.870 0.029 0.000 1.001 79 L CA -0.738 54.145 54.840 0.071 0.000 0.843 79 L CB 2.133 44.230 42.059 0.065 0.000 1.436 79 L HN 0.300 nan 8.230 nan 0.000 0.410 80 S N -0.557 115.142 115.700 -0.001 0.000 2.565 80 S HA 0.114 4.577 4.470 -0.012 0.000 0.274 80 S C 0.941 175.477 174.600 -0.108 0.000 1.309 80 S CA -0.782 57.389 58.200 -0.047 0.000 1.043 80 S CB 1.245 64.421 63.200 -0.040 0.000 0.939 80 S HN 0.713 nan 8.310 nan 0.000 0.504 81 c N 2.340 120.797 118.600 -0.239 0.000 2.419 81 c HA -0.062 4.501 4.570 -0.012 0.000 0.283 81 c C 3.085 176.938 174.090 -0.395 0.000 1.373 81 c CA 0.894 56.921 56.329 -0.504 0.000 1.781 81 c CB -2.034 39.751 42.510 -1.209 0.000 1.886 81 c HN 1.060 nan 8.230 nan 0.000 0.520 82 S N 1.853 117.428 115.700 -0.209 0.000 2.419 82 S HA -0.069 4.394 4.470 -0.012 0.000 0.233 82 S C 1.903 176.494 174.600 -0.014 0.000 1.016 82 S CA 1.234 59.396 58.200 -0.063 0.000 0.974 82 S CB -0.465 62.720 63.200 -0.024 0.000 0.786 82 S HN 0.629 nan 8.310 nan 0.000 0.492 83 A N 1.350 124.156 122.820 -0.023 0.000 2.172 83 A HA 0.294 4.607 4.320 -0.012 0.000 0.216 83 A C 1.940 179.543 177.584 0.032 0.000 1.154 83 A CA 0.744 52.786 52.037 0.009 0.000 0.701 83 A CB -0.641 18.365 19.000 0.009 0.000 0.789 83 A HN 0.598 nan 8.150 nan 0.000 0.465 84 L N -1.005 120.240 121.223 0.037 0.000 2.629 84 L HA 0.239 4.572 4.340 -0.012 0.000 0.230 84 L C 0.730 177.680 176.870 0.132 0.000 1.151 84 L CA 0.068 54.966 54.840 0.097 0.000 0.924 84 L CB 0.042 42.185 42.059 0.139 0.000 1.137 84 L HN 0.302 nan 8.230 nan 0.000 0.457 85 L N -0.753 120.536 121.223 0.111 0.000 3.122 85 L HA 0.233 4.566 4.340 -0.012 0.000 0.274 85 L C 0.140 177.056 176.870 0.077 0.000 1.222 85 L CA -0.156 54.758 54.840 0.122 0.000 1.028 85 L CB 0.344 42.499 42.059 0.159 0.000 1.386 85 L HN 0.196 nan 8.230 nan 0.000 0.578 86 Q N 0.015 119.852 119.800 0.062 0.000 2.221 86 Q HA 0.149 4.482 4.340 -0.012 0.000 0.242 86 Q C 0.259 176.287 176.000 0.047 0.000 0.940 86 Q CA -0.295 55.535 55.803 0.044 0.000 0.896 86 Q CB 1.582 30.341 28.738 0.035 0.000 1.226 86 Q HN -0.008 nan 8.270 nan 0.000 0.463 87 D N 0.368 120.782 120.400 0.023 0.000 2.144 87 D HA -0.124 4.509 4.640 -0.012 0.000 0.199 87 D C 0.368 176.697 176.300 0.048 0.000 0.984 87 D CA 0.992 54.993 54.000 0.003 0.000 0.834 87 D CB 0.158 40.928 40.800 -0.049 0.000 0.955 87 D HN 0.359 nan 8.370 nan 0.000 0.465 88 N N 1.257 119.982 118.700 0.042 0.000 2.401 88 N HA 0.011 4.744 4.740 -0.012 0.000 0.255 88 N C 0.813 176.361 175.510 0.064 0.000 1.110 88 N CA -0.119 52.964 53.050 0.055 0.000 0.949 88 N CB 0.549 39.053 38.487 0.028 0.000 1.110 88 N HN 0.157 nan 8.380 nan 0.000 0.490 89 I N 1.343 121.964 120.570 0.084 0.000 3.749 89 I HA 0.203 4.366 4.170 -0.012 0.000 0.314 89 I C 1.501 177.624 176.117 0.011 0.000 1.267 89 I CA -0.247 61.077 61.300 0.039 0.000 1.169 89 I CB -0.012 37.978 38.000 -0.016 0.000 1.009 89 I HN 0.319 nan 8.210 nan 0.000 0.444 90 A N 2.103 124.927 122.820 0.007 0.000 1.892 90 A HA -0.274 4.039 4.320 -0.012 0.000 0.218 90 A C 1.763 179.337 177.584 -0.016 0.000 1.188 90 A CA 2.594 54.621 52.037 -0.017 0.000 0.631 90 A CB -0.826 18.168 19.000 -0.010 0.000 0.822 90 A HN 0.524 nan 8.150 nan 0.000 0.447 91 D N -0.401 120.004 120.400 0.008 0.000 2.117 91 D HA 0.056 4.689 4.640 -0.012 0.000 0.198 91 D C 2.229 178.549 176.300 0.034 0.000 0.982 91 D CA 1.463 55.474 54.000 0.017 0.000 0.828 91 D CB -0.248 40.569 40.800 0.029 0.000 0.967 91 D HN 0.454 nan 8.370 nan 0.000 0.464 92 A N 0.237 123.097 122.820 0.066 0.000 1.902 92 A HA -0.136 4.177 4.320 -0.012 0.000 0.217 92 A C 2.371 180.045 177.584 0.150 0.000 1.181 92 A CA 1.093 53.222 52.037 0.152 0.000 0.623 92 A CB -0.787 18.308 19.000 0.157 0.000 0.818 92 A HN 0.141 nan 8.150 nan 0.000 0.443 93 V N -0.149 119.797 119.914 0.054 0.000 2.295 93 V HA -0.247 3.866 4.120 -0.012 0.000 0.246 93 V C 3.078 179.016 176.094 -0.259 0.000 1.049 93 V CA 1.946 64.158 62.300 -0.147 0.000 1.024 93 V CB -1.236 30.471 31.823 -0.194 0.000 0.648 93 V HN 0.620 nan 8.190 nan 0.000 0.447 94 A N -1.153 121.573 122.820 -0.157 0.000 1.908 94 A HA -0.313 4.000 4.320 -0.012 0.000 0.218 94 A C 2.414 179.924 177.584 -0.123 0.000 1.181 94 A CA 2.269 54.216 52.037 -0.149 0.000 0.627 94 A CB -1.222 17.735 19.000 -0.072 0.000 0.818 94 A HN 0.616 nan 8.150 nan 0.000 0.445 95 c N -0.908 117.655 118.600 -0.062 0.000 2.457 95 c HA 0.210 4.773 4.570 -0.012 0.000 0.278 95 c C 3.150 177.170 174.090 -0.116 0.000 1.309 95 c CA 0.945 57.256 56.329 -0.030 0.000 1.735 95 c CB -1.323 41.220 42.510 0.056 0.000 1.992 95 c HN 0.669 nan 8.230 nan 0.000 0.493 96 A N 0.290 123.008 122.820 -0.169 0.000 1.933 96 A HA -0.157 4.156 4.320 -0.012 0.000 0.218 96 A C 2.218 179.698 177.584 -0.173 0.000 1.175 96 A CA 1.693 53.596 52.037 -0.223 0.000 0.628 96 A CB -0.561 17.993 19.000 -0.745 0.000 0.814 96 A HN 0.743 nan 8.150 nan 0.000 0.444 97 K N -0.852 119.357 120.400 -0.317 0.000 2.057 97 K HA -0.190 4.123 4.320 -0.012 0.000 0.207 97 K C 2.334 178.941 176.600 0.011 0.000 1.049 97 K CA 1.603 57.712 56.287 -0.296 0.000 0.931 97 K CB -0.136 31.956 32.500 -0.680 0.000 0.714 97 K HN 0.370 nan 8.250 nan 0.000 0.440 98 R N 1.273 121.744 120.500 -0.049 0.000 2.073 98 R HA -0.100 4.233 4.340 -0.012 0.000 0.234 98 R C 1.910 178.173 176.300 -0.062 0.000 1.134 98 R CA 1.400 57.509 56.100 0.014 0.000 0.952 98 R CB -0.791 29.540 30.300 0.051 0.000 0.850 98 R HN -0.049 nan 8.270 nan 0.000 0.433 99 V N 0.876 120.571 119.914 -0.365 0.000 2.252 99 V HA -0.268 3.845 4.120 -0.012 0.000 0.249 99 V C 2.287 178.190 176.094 -0.319 0.000 1.056 99 V CA 2.024 63.839 62.300 -0.809 0.000 1.022 99 V CB -0.771 30.370 31.823 -1.137 0.000 0.641 99 V HN 0.487 nan 8.190 nan 0.000 0.445 100 V N -1.427 118.436 119.914 -0.084 0.000 3.305 100 V HA -0.047 4.066 4.120 -0.012 0.000 0.269 100 V C 2.076 178.191 176.094 0.034 0.000 1.157 100 V CA 1.360 63.668 62.300 0.014 0.000 1.157 100 V CB -1.042 30.874 31.823 0.155 0.000 0.772 100 V HN 0.451 nan 8.190 nan 0.000 0.498 101 R N 0.261 120.798 120.500 0.062 0.000 2.299 101 R HA 0.148 4.481 4.340 -0.012 0.000 0.197 101 R C 0.080 176.403 176.300 0.038 0.000 0.971 101 R CA 0.160 56.295 56.100 0.059 0.000 1.030 101 R CB -0.072 30.285 30.300 0.096 0.000 0.932 101 R HN 0.524 nan 8.270 nan 0.000 0.477 102 D N 0.276 120.699 120.400 0.039 0.000 2.344 102 D HA 0.080 4.713 4.640 -0.012 0.000 0.244 102 D C -1.459 174.841 176.300 -0.000 0.000 1.134 102 D CA -1.987 52.040 54.000 0.045 0.000 0.930 102 D CB 0.842 41.705 40.800 0.105 0.000 1.175 102 D HN -0.243 nan 8.370 nan 0.000 0.437 103 P HA -0.234 nan 4.420 nan 0.000 0.217 103 P C 1.101 178.384 177.300 -0.029 0.000 1.158 103 P CA 1.470 64.559 63.100 -0.017 0.000 0.887 103 P CB 0.231 31.922 31.700 -0.015 0.000 0.792 104 Q N -0.986 118.793 119.800 -0.036 0.000 2.291 104 Q HA 0.010 4.343 4.340 -0.012 0.000 0.205 104 Q C 1.203 177.161 176.000 -0.071 0.000 0.970 104 Q CA 0.870 56.647 55.803 -0.044 0.000 0.876 104 Q CB -0.520 28.188 28.738 -0.050 0.000 0.935 104 Q HN 0.190 nan 8.270 nan 0.000 0.455 105 G N 0.964 109.711 108.800 -0.088 0.000 2.566 105 G HA2 -0.389 3.564 3.960 -0.012 0.000 0.280 105 G HA3 -0.389 3.564 3.960 -0.012 0.000 0.280 105 G C 0.458 175.253 174.900 -0.175 0.000 1.225 105 G CA 0.087 45.113 45.100 -0.124 0.000 0.966 105 G HN 0.472 nan 8.290 nan 0.000 0.560 106 I N 1.239 121.632 120.570 -0.296 0.000 2.700 106 I HA -0.040 4.123 4.170 -0.012 0.000 0.261 106 I C 2.630 178.586 176.117 -0.268 0.000 1.219 106 I CA 1.468 62.525 61.300 -0.404 0.000 1.463 106 I CB -0.182 37.160 38.000 -1.096 0.000 1.092 106 I HN 0.485 nan 8.210 nan 0.000 0.452 107 R N 0.444 120.855 120.500 -0.148 0.000 2.357 107 R HA -0.037 4.296 4.340 -0.012 0.000 0.202 107 R C 2.187 178.545 176.300 0.096 0.000 1.047 107 R CA 0.718 56.898 56.100 0.133 0.000 1.034 107 R CB -0.288 30.095 30.300 0.138 0.000 0.875 107 R HN 0.417 nan 8.270 nan 0.000 0.473 108 A N 0.733 123.522 122.820 -0.052 0.000 1.972 108 A HA -0.128 4.185 4.320 -0.012 0.000 0.219 108 A C 0.403 177.905 177.584 -0.136 0.000 1.169 108 A CA 0.611 52.519 52.037 -0.215 0.000 0.635 108 A CB -0.162 18.490 19.000 -0.579 0.000 0.810 108 A HN 0.300 nan 8.150 nan 0.000 0.446 109 W N 0.367 121.693 121.300 0.043 0.000 2.387 109 W HA 0.358 5.007 4.660 -0.019 0.000 0.310 109 W C 0.768 177.386 176.519 0.164 0.000 1.181 109 W CA -0.775 56.638 57.345 0.113 0.000 1.333 109 W CB 0.907 30.448 29.460 0.134 0.000 1.286 109 W HN 0.011 nan 8.180 nan 0.000 0.455 110 V N 3.942 124.037 119.914 0.302 0.000 2.332 110 V HA -0.349 3.764 4.120 -0.012 0.000 0.248 110 V C 2.315 178.511 176.094 0.171 0.000 1.055 110 V CA 2.642 65.058 62.300 0.193 0.000 1.038 110 V CB -1.059 30.841 31.823 0.128 0.000 0.651 110 V HN 0.720 nan 8.190 nan 0.000 0.450 111 A N -1.044 121.907 122.820 0.217 0.000 1.933 111 A HA -0.282 4.031 4.320 -0.012 0.000 0.218 111 A C 1.952 179.577 177.584 0.069 0.000 1.175 111 A CA 1.934 54.045 52.037 0.124 0.000 0.628 111 A CB -0.870 18.254 19.000 0.207 0.000 0.814 111 A HN 0.751 nan 8.150 nan 0.000 0.444 112 W N 0.858 122.190 121.300 0.054 0.000 2.358 112 W HA -0.160 4.491 4.660 -0.016 0.000 0.303 112 W C 2.349 178.842 176.519 -0.043 0.000 1.208 112 W CA 1.905 59.244 57.345 -0.009 0.000 1.274 112 W CB -0.128 29.342 29.460 0.017 0.000 1.138 112 W HN 0.242 nan 8.180 nan 0.000 0.515 113 R N -0.072 120.474 120.500 0.077 0.000 2.091 113 R HA -0.176 4.157 4.340 -0.012 0.000 0.238 113 R C 1.811 177.942 176.300 -0.281 0.000 1.136 113 R CA 1.676 57.696 56.100 -0.134 0.000 0.959 113 R CB -0.859 29.489 30.300 0.079 0.000 0.856 113 R HN 0.254 nan 8.270 nan 0.000 0.437 114 N N 0.189 118.761 118.700 -0.213 0.000 2.250 114 N HA -0.063 4.670 4.740 -0.012 0.000 0.181 114 N C 1.466 176.741 175.510 -0.391 0.000 1.017 114 N CA 0.993 53.890 53.050 -0.254 0.000 0.866 114 N CB 0.085 38.456 38.487 -0.193 0.000 0.985 114 N HN 0.184 nan 8.380 nan 0.000 0.429 115 R N -0.880 119.301 120.500 -0.531 0.000 2.373 115 R HA 0.333 4.666 4.340 -0.012 0.000 0.221 115 R C 1.163 177.138 176.300 -0.541 0.000 0.893 115 R CA 0.126 55.793 56.100 -0.722 0.000 1.049 115 R CB -0.236 29.157 30.300 -1.511 0.000 1.119 115 R HN 0.246 nan 8.270 nan 0.000 0.535 116 c N -0.099 118.123 118.600 -0.631 0.000 2.683 116 c HA 0.198 4.761 4.570 -0.012 0.000 0.491 116 c C 1.210 174.822 174.090 -0.796 0.000 1.342 116 c CA -0.456 55.486 56.329 -0.646 0.000 2.476 116 c CB 0.004 42.045 42.510 -0.782 0.000 3.150 116 c HN 0.387 nan 8.230 nan 0.000 0.551 117 Q N 2.150 121.174 119.800 -1.293 0.000 2.269 117 Q HA -0.006 4.327 4.340 -0.012 0.000 0.300 117 Q C 0.188 175.925 176.000 -0.438 0.000 1.070 117 Q CA 1.128 56.306 55.803 -1.042 0.000 0.957 117 Q CB -0.204 27.931 28.738 -1.005 0.000 1.131 117 Q HN 0.678 nan 8.270 nan 0.000 0.377 118 N N 1.485 120.039 118.700 -0.244 0.000 2.863 118 N HA -0.238 4.495 4.740 -0.012 0.000 0.245 118 N C -0.947 174.499 175.510 -0.107 0.000 1.001 118 N CA 0.848 53.822 53.050 -0.127 0.000 0.901 118 N CB -0.455 37.963 38.487 -0.114 0.000 1.124 118 N HN 0.562 nan 8.380 nan 0.000 0.582 119 R N 0.615 121.037 120.500 -0.129 0.000 2.828 119 R HA 0.301 4.634 4.340 -0.012 0.000 0.264 119 R C -0.579 175.710 176.300 -0.019 0.000 1.022 119 R CA -0.849 55.204 56.100 -0.077 0.000 1.021 119 R CB 0.885 31.124 30.300 -0.102 0.000 1.163 119 R HN 0.006 nan 8.270 nan 0.000 0.494 120 D N 1.484 121.889 120.400 0.010 0.000 2.383 120 D HA 0.054 4.687 4.640 -0.012 0.000 0.252 120 D C 0.352 176.713 176.300 0.101 0.000 1.166 120 D CA 0.232 54.258 54.000 0.044 0.000 0.879 120 D CB 1.305 42.124 40.800 0.031 0.000 1.164 120 D HN 0.387 nan 8.370 nan 0.000 0.462 121 V N 1.635 121.639 119.914 0.150 0.000 3.252 121 V HA 0.256 4.369 4.120 -0.012 0.000 0.320 121 V C 1.749 178.016 176.094 0.288 0.000 1.459 121 V CA -0.390 62.098 62.300 0.315 0.000 1.095 121 V CB -0.091 31.927 31.823 0.325 0.000 0.997 121 V HN 0.379 nan 8.190 nan 0.000 0.469 122 R N 1.901 122.489 120.500 0.147 0.000 2.159 122 R HA -0.131 4.202 4.340 -0.012 0.000 0.237 122 R C 2.364 178.709 176.300 0.076 0.000 1.131 122 R CA 1.849 58.014 56.100 0.108 0.000 0.982 122 R CB -0.195 30.143 30.300 0.063 0.000 0.868 122 R HN 0.815 nan 8.270 nan 0.000 0.453 123 Q N 0.163 119.969 119.800 0.010 0.000 2.170 123 Q HA -0.211 4.122 4.340 -0.012 0.000 0.203 123 Q C 1.415 177.338 176.000 -0.128 0.000 0.976 123 Q CA 1.606 57.350 55.803 -0.099 0.000 0.858 123 Q CB -0.693 27.924 28.738 -0.200 0.000 0.907 123 Q HN 0.439 nan 8.270 nan 0.000 0.433 124 Y N 1.875 122.226 120.300 0.085 0.000 2.256 124 Y HA -0.136 4.407 4.550 -0.012 0.000 0.288 124 Y C 2.384 178.324 175.900 0.066 0.000 1.155 124 Y CA 1.629 59.788 58.100 0.098 0.000 1.203 124 Y CB 0.054 38.594 38.460 0.134 0.000 0.980 124 Y HN 0.220 nan 8.280 nan 0.000 0.530 125 V N -3.062 116.957 119.914 0.175 0.000 3.427 125 V HA 0.213 4.326 4.120 -0.012 0.000 0.305 125 V C 0.253 176.385 176.094 0.064 0.000 1.412 125 V CA -0.454 61.912 62.300 0.111 0.000 1.086 125 V CB -0.503 31.386 31.823 0.110 0.000 0.964 125 V HN 0.081 nan 8.190 nan 0.000 0.439 126 Q N 1.809 121.636 119.800 0.045 0.000 2.263 126 Q HA 0.383 4.716 4.340 -0.012 0.000 0.289 126 Q C 1.367 177.379 176.000 0.020 0.000 1.061 126 Q CA 1.096 56.913 55.803 0.023 0.000 0.927 126 Q CB 0.578 29.318 28.738 0.002 0.000 1.154 126 Q HN 0.939 nan 8.270 nan 0.000 0.378 127 G N 2.178 110.989 108.800 0.019 0.000 2.179 127 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.257 127 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.257 127 G C 0.505 175.416 174.900 0.017 0.000 1.010 127 G CA 0.211 45.320 45.100 0.015 0.000 0.736 127 G HN 0.747 nan 8.290 nan 0.000 0.513 128 c N -0.060 118.553 118.600 0.022 0.000 2.780 128 c HA 0.645 5.208 4.570 -0.012 0.000 0.267 128 c C 2.014 176.115 174.090 0.018 0.000 1.266 128 c CA 0.580 56.921 56.329 0.020 0.000 1.709 128 c CB -0.836 41.688 42.510 0.024 0.000 1.975 128 c HN 2.223 nan 8.230 nan 0.000 0.582 129 A N 0.892 123.724 122.820 0.020 0.000 2.546 129 A HA 0.027 4.340 4.320 -0.012 0.000 0.295 129 A C 0.064 177.659 177.584 0.019 0.000 1.455 129 A CA 0.813 52.860 52.037 0.018 0.000 0.730 129 A CB -2.140 16.868 19.000 0.014 0.000 1.111 129 A HN 1.403 nan 8.150 nan 0.000 0.411 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556