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 1ix0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQAN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.566 176.600 -0.056 0.000 0.988 1 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 1 K CB 0.000 32.349 32.500 -0.251 0.000 1.064 2 V N 5.125 125.005 119.914 -0.057 0.000 2.311 2 V HA 0.405 4.528 4.120 0.005 0.000 0.275 2 V C -0.251 175.865 176.094 0.038 0.000 1.022 2 V CA -0.593 61.738 62.300 0.051 0.000 0.830 2 V CB 0.259 32.110 31.823 0.046 0.000 1.012 2 V HN 0.582 nan 8.190 nan 0.000 0.452 3 F N 2.503 122.466 119.950 0.023 0.000 2.496 3 F HA 0.220 4.749 4.527 0.004 0.000 0.344 3 F C 1.249 177.046 175.800 -0.005 0.000 1.155 3 F CA 0.206 58.184 58.000 -0.035 0.000 1.302 3 F CB 0.608 39.521 39.000 -0.144 0.000 1.159 3 F HN 0.459 nan 8.300 nan 0.000 0.595 4 E N 1.809 122.102 120.200 0.155 0.000 2.283 4 E HA 0.171 4.523 4.350 0.005 0.000 0.271 4 E C 0.926 177.530 176.600 0.007 0.000 1.031 4 E CA -0.650 55.808 56.400 0.097 0.000 0.868 4 E CB 1.326 31.056 29.700 0.050 0.000 1.094 4 E HN 0.567 nan 8.360 nan 0.000 0.401 5 R N 1.413 121.913 120.500 -0.001 0.000 2.154 5 R HA -0.248 4.095 4.340 0.005 0.000 0.236 5 R C 1.855 178.080 176.300 -0.125 0.000 1.121 5 R CA 2.554 58.584 56.100 -0.117 0.000 0.915 5 R CB -0.545 29.792 30.300 0.062 0.000 0.856 5 R HN 0.665 nan 8.270 nan 0.000 0.431 6 c N 0.483 119.062 118.600 -0.035 0.000 2.432 6 c HA -0.031 4.542 4.570 0.005 0.000 0.280 6 c C 2.549 176.629 174.090 -0.018 0.000 1.353 6 c CA 0.768 57.084 56.329 -0.022 0.000 1.766 6 c CB -0.914 41.596 42.510 0.000 0.000 1.924 6 c HN 0.679 nan 8.230 nan 0.000 0.509 7 E N 0.780 120.987 120.200 0.013 0.000 2.051 7 E HA -0.246 4.107 4.350 0.005 0.000 0.192 7 E C 2.066 178.715 176.600 0.082 0.000 0.991 7 E CA 1.212 57.659 56.400 0.079 0.000 0.799 7 E CB -0.211 29.569 29.700 0.132 0.000 0.748 7 E HN 0.493 nan 8.360 nan 0.000 0.449 8 L N 1.072 122.274 121.223 -0.036 0.000 2.017 8 L HA -0.080 4.263 4.340 0.005 0.000 0.208 8 L C 2.358 179.054 176.870 -0.290 0.000 1.073 8 L CA 2.241 56.835 54.840 -0.410 0.000 0.745 8 L CB -0.900 40.711 42.059 -0.746 0.000 0.894 8 L HN 0.206 nan 8.230 nan 0.000 0.432 9 A N -0.333 122.376 122.820 -0.184 0.000 1.892 9 A HA -0.272 4.051 4.320 0.005 0.000 0.218 9 A C 2.464 180.009 177.584 -0.064 0.000 1.188 9 A CA 2.155 54.136 52.037 -0.093 0.000 0.631 9 A CB -0.615 18.365 19.000 -0.033 0.000 0.822 9 A HN 0.527 nan 8.150 nan 0.000 0.447 10 R N -1.307 119.166 120.500 -0.046 0.000 2.092 10 R HA -0.065 4.278 4.340 0.005 0.000 0.231 10 R C 2.312 178.590 176.300 -0.036 0.000 1.119 10 R CA 1.658 57.743 56.100 -0.024 0.000 0.970 10 R CB -0.629 29.670 30.300 -0.002 0.000 0.864 10 R HN 0.564 nan 8.270 nan 0.000 0.440 11 T N 1.718 116.241 114.554 -0.051 0.000 2.708 11 T HA -0.102 4.250 4.350 0.005 0.000 0.266 11 T C 1.879 176.511 174.700 -0.113 0.000 1.037 11 T CA 1.069 63.136 62.100 -0.056 0.000 1.146 11 T CB -0.149 68.694 68.868 -0.041 0.000 0.865 11 T HN 0.130 nan 8.240 nan 0.000 0.435 12 L N 0.525 121.647 121.223 -0.168 0.000 2.083 12 L HA -0.092 4.251 4.340 0.005 0.000 0.209 12 L C 2.697 179.490 176.870 -0.129 0.000 1.083 12 L CA 1.336 56.067 54.840 -0.181 0.000 0.752 12 L CB -0.460 41.488 42.059 -0.184 0.000 0.899 12 L HN 0.226 nan 8.230 nan 0.000 0.433 13 K N 0.402 120.758 120.400 -0.073 0.000 2.026 13 K HA -0.176 4.147 4.320 0.005 0.000 0.208 13 K C 2.283 178.862 176.600 -0.035 0.000 1.048 13 K CA 1.329 57.595 56.287 -0.034 0.000 0.929 13 K CB 0.015 32.510 32.500 -0.008 0.000 0.713 13 K HN 0.159 nan 8.250 nan 0.000 0.439 14 R N 0.247 120.725 120.500 -0.037 0.000 2.152 14 R HA -0.075 4.268 4.340 0.005 0.000 0.232 14 R C 1.933 178.207 176.300 -0.043 0.000 1.117 14 R CA 0.992 57.075 56.100 -0.028 0.000 0.981 14 R CB -0.187 30.102 30.300 -0.019 0.000 0.870 14 R HN 0.257 nan 8.270 nan 0.000 0.451 15 L N -0.100 121.079 121.223 -0.074 0.000 2.627 15 L HA 0.140 4.483 4.340 0.005 0.000 0.233 15 L C 0.892 177.690 176.870 -0.120 0.000 1.144 15 L CA 0.276 55.055 54.840 -0.101 0.000 0.892 15 L CB 0.148 42.125 42.059 -0.136 0.000 1.039 15 L HN 0.413 nan 8.230 nan 0.000 0.442 16 G N -0.511 108.242 108.800 -0.079 0.000 2.160 16 G HA2 -0.278 3.685 3.960 0.005 0.000 0.244 16 G HA3 -0.278 3.685 3.960 0.005 0.000 0.244 16 G C 0.767 175.640 174.900 -0.044 0.000 1.022 16 G CA 0.197 45.276 45.100 -0.036 0.000 0.741 16 G HN 0.146 nan 8.290 nan 0.000 0.508 17 M N 0.020 119.543 119.600 -0.127 0.000 2.476 17 M HA 0.133 4.616 4.480 0.005 0.000 0.262 17 M C 0.873 177.260 176.300 0.145 0.000 1.111 17 M CA 0.260 55.444 55.300 -0.193 0.000 1.127 17 M CB -0.443 31.793 32.600 -0.607 0.000 1.376 17 M HN 0.254 nan 8.290 nan 0.000 0.465 18 D N 1.163 121.641 120.400 0.129 0.000 2.349 18 D HA 0.295 4.938 4.640 0.005 0.000 0.266 18 D C 1.173 177.584 176.300 0.185 0.000 1.293 18 D CA 1.205 55.312 54.000 0.179 0.000 0.926 18 D CB 0.168 41.030 40.800 0.105 0.000 1.090 18 D HN 0.570 nan 8.370 nan 0.000 0.502 19 G N 3.689 112.618 108.800 0.216 0.000 2.159 19 G HA2 -0.337 3.626 3.960 0.005 0.000 0.256 19 G HA3 -0.337 3.626 3.960 0.005 0.000 0.256 19 G C 0.296 175.290 174.900 0.156 0.000 0.977 19 G CA 0.194 45.379 45.100 0.140 0.000 0.652 19 G HN 0.603 nan 8.290 nan 0.000 0.531 20 Y N 2.361 122.767 120.300 0.176 0.000 2.650 20 Y HA 0.348 4.901 4.550 0.005 0.000 0.331 20 Y C 1.428 177.404 175.900 0.126 0.000 1.165 20 Y CA 0.392 58.584 58.100 0.153 0.000 1.473 20 Y CB 0.377 38.950 38.460 0.189 0.000 1.224 20 Y HN 0.332 nan 8.280 nan 0.000 0.533 21 R N 4.051 124.299 120.500 -0.421 0.000 3.516 21 R HA -0.209 4.134 4.340 0.005 0.000 0.271 21 R C 1.030 177.254 176.300 -0.126 0.000 1.098 21 R CA 0.956 56.890 56.100 -0.277 0.000 0.732 21 R CB -2.297 27.858 30.300 -0.241 0.000 1.152 21 R HN 1.452 nan 8.270 nan 0.000 0.455 22 G N -0.797 107.953 108.800 -0.083 0.000 2.162 22 G HA2 -0.333 3.630 3.960 0.005 0.000 0.260 22 G HA3 -0.333 3.630 3.960 0.005 0.000 0.260 22 G C 0.275 175.132 174.900 -0.071 0.000 0.976 22 G CA 0.330 45.394 45.100 -0.061 0.000 0.655 22 G HN 0.422 nan 8.290 nan 0.000 0.533 23 I N 2.536 123.063 120.570 -0.072 0.000 2.304 23 I HA 0.393 4.565 4.170 0.005 0.000 0.291 23 I C 1.227 177.306 176.117 -0.062 0.000 1.018 23 I CA -0.189 60.982 61.300 -0.216 0.000 1.260 23 I CB 1.422 39.062 38.000 -0.599 0.000 1.390 23 I HN 0.324 nan 8.210 nan 0.000 0.475 24 S N 5.567 121.233 115.700 -0.056 0.000 2.584 24 S HA 0.100 4.572 4.470 0.005 0.000 0.270 24 S C 0.950 175.637 174.600 0.145 0.000 1.346 24 S CA -0.642 57.594 58.200 0.060 0.000 1.018 24 S CB 1.167 64.400 63.200 0.055 0.000 0.899 24 S HN 0.609 nan 8.310 nan 0.000 0.542 25 L N 2.136 123.488 121.223 0.215 0.000 2.083 25 L HA 0.037 4.380 4.340 0.005 0.000 0.209 25 L C 2.652 179.650 176.870 0.213 0.000 1.083 25 L CA 2.338 57.339 54.840 0.268 0.000 0.752 25 L CB -1.534 40.622 42.059 0.161 0.000 0.899 25 L HN 0.965 nan 8.230 nan 0.000 0.433 26 A N -0.736 122.177 122.820 0.155 0.000 1.978 26 A HA -0.225 4.098 4.320 0.005 0.000 0.220 26 A C 2.142 179.782 177.584 0.093 0.000 1.170 26 A CA 1.893 54.025 52.037 0.158 0.000 0.636 26 A CB -0.715 18.388 19.000 0.172 0.000 0.810 26 A HN 0.624 nan 8.150 nan 0.000 0.448 27 N N -1.128 117.611 118.700 0.066 0.000 2.171 27 N HA -0.159 4.584 4.740 0.005 0.000 0.184 27 N C 1.657 177.164 175.510 -0.006 0.000 1.021 27 N CA 1.385 54.465 53.050 0.050 0.000 0.854 27 N CB -0.363 38.108 38.487 -0.028 0.000 0.994 27 N HN 0.774 nan 8.380 nan 0.000 0.426 28 W N 1.248 122.529 121.300 -0.031 0.000 2.363 28 W HA -0.022 4.641 4.660 0.004 0.000 0.296 28 W C 2.412 178.943 176.519 0.021 0.000 1.212 28 W CA 0.204 57.506 57.345 -0.072 0.000 1.260 28 W CB -0.106 29.307 29.460 -0.079 0.000 1.131 28 W HN 0.021 nan 8.180 nan 0.000 0.530 29 M N -0.929 118.794 119.600 0.206 0.000 2.132 29 M HA -0.178 4.305 4.480 0.005 0.000 0.263 29 M C 2.212 178.432 176.300 -0.134 0.000 1.065 29 M CA 1.190 56.543 55.300 0.089 0.000 1.122 29 M CB -1.912 30.760 32.600 0.120 0.000 1.365 29 M HN 0.198 nan 8.290 nan 0.000 0.411 30 c N 0.614 118.936 118.600 -0.463 0.000 2.429 30 c HA -0.145 4.428 4.570 0.005 0.000 0.277 30 c C 2.800 176.852 174.090 -0.063 0.000 1.262 30 c CA 0.764 56.680 56.329 -0.688 0.000 1.733 30 c CB -1.233 40.982 42.510 -0.491 0.000 2.010 30 c HN 0.514 nan 8.230 nan 0.000 0.483 31 L N 2.152 123.429 121.223 0.089 0.000 1.994 31 L HA 0.049 4.392 4.340 0.005 0.000 0.208 31 L C 2.676 179.632 176.870 0.144 0.000 1.071 31 L CA 2.719 57.646 54.840 0.145 0.000 0.745 31 L CB -1.089 40.961 42.059 -0.015 0.000 0.892 31 L HN 0.348 nan 8.230 nan 0.000 0.431 32 A N -0.693 122.250 122.820 0.205 0.000 1.933 32 A HA -0.263 4.060 4.320 0.005 0.000 0.218 32 A C 2.331 179.913 177.584 -0.003 0.000 1.175 32 A CA 1.990 54.075 52.037 0.080 0.000 0.628 32 A CB -0.636 18.366 19.000 0.004 0.000 0.814 32 A HN 0.470 nan 8.150 nan 0.000 0.444 33 K N -0.693 119.655 120.400 -0.087 0.000 2.009 33 K HA -0.177 4.146 4.320 0.005 0.000 0.210 33 K C 1.584 177.821 176.600 -0.606 0.000 1.049 33 K CA 2.025 57.939 56.287 -0.622 0.000 0.929 33 K CB -0.620 31.532 32.500 -0.580 0.000 0.714 33 K HN 0.645 nan 8.250 nan 0.000 0.440 34 W N 1.026 122.284 121.300 -0.070 0.000 2.467 34 W HA 0.010 4.671 4.660 0.001 0.000 0.275 34 W C 2.081 178.600 176.519 0.000 0.000 1.239 34 W CA 0.256 57.582 57.345 -0.031 0.000 1.266 34 W CB 0.200 29.653 29.460 -0.012 0.000 1.112 34 W HN 0.129 nan 8.180 nan 0.000 0.576 35 E N -0.354 119.947 120.200 0.169 0.000 2.051 35 E HA -0.102 4.251 4.350 0.005 0.000 0.189 35 E C 1.981 178.633 176.600 0.087 0.000 0.979 35 E CA 1.799 58.295 56.400 0.160 0.000 0.803 35 E CB -0.411 29.391 29.700 0.170 0.000 0.761 35 E HN 0.310 nan 8.360 nan 0.000 0.451 36 S N -2.327 113.373 115.700 0.001 0.000 2.817 36 S HA 0.312 4.785 4.470 0.005 0.000 0.262 36 S C 1.281 175.826 174.600 -0.091 0.000 1.051 36 S CA 0.468 58.656 58.200 -0.019 0.000 1.185 36 S CB 0.984 64.179 63.200 -0.009 0.000 1.152 36 S HN 0.236 nan 8.310 nan 0.000 0.653 37 G N 1.578 110.236 108.800 -0.237 0.000 2.221 37 G HA2 -0.333 3.630 3.960 0.005 0.000 0.265 37 G HA3 -0.333 3.630 3.960 0.005 0.000 0.265 37 G C 0.295 175.014 174.900 -0.302 0.000 1.041 37 G CA 0.137 44.990 45.100 -0.413 0.000 0.807 37 G HN 1.017 nan 8.290 nan 0.000 0.502 38 Y N -3.234 117.012 120.300 -0.089 0.000 4.409 38 Y HA -0.272 4.282 4.550 0.007 0.000 0.228 38 Y C 1.097 177.020 175.900 0.038 0.000 1.108 38 Y CA 0.403 58.471 58.100 -0.055 0.000 1.955 38 Y CB -1.736 36.730 38.460 0.010 0.000 1.615 38 Y HN 0.606 nan 8.280 nan 0.000 0.665 39 N N 1.570 120.340 118.700 0.117 0.000 2.439 39 N HA 0.150 4.893 4.740 0.005 0.000 0.249 39 N C 0.919 176.480 175.510 0.084 0.000 1.003 39 N CA 0.440 53.547 53.050 0.096 0.000 0.942 39 N CB 1.261 39.775 38.487 0.045 0.000 1.115 39 N HN 0.227 nan 8.380 nan 0.000 0.505 40 T N 1.292 115.914 114.554 0.114 0.000 2.962 40 T HA -0.038 4.315 4.350 0.005 0.000 0.270 40 T C 1.211 175.962 174.700 0.085 0.000 1.088 40 T CA 0.986 63.145 62.100 0.098 0.000 1.127 40 T CB -0.048 68.897 68.868 0.129 0.000 0.883 40 T HN 0.495 nan 8.240 nan 0.000 0.493 41 R N 1.059 121.603 120.500 0.073 0.000 2.334 41 R HA 0.502 4.845 4.340 0.005 0.000 0.216 41 R C 0.888 177.233 176.300 0.075 0.000 0.905 41 R CA 0.039 56.185 56.100 0.077 0.000 1.064 41 R CB 0.059 30.392 30.300 0.055 0.000 1.046 41 R HN 0.448 nan 8.270 nan 0.000 0.508 42 A N 1.928 124.787 122.820 0.066 0.000 2.546 42 A HA 0.139 4.462 4.320 0.005 0.000 0.243 42 A C 0.448 178.059 177.584 0.046 0.000 1.063 42 A CA 0.509 52.576 52.037 0.051 0.000 0.757 42 A CB 0.088 19.115 19.000 0.045 0.000 0.991 42 A HN 0.284 nan 8.150 nan 0.000 0.503 43 T N 0.084 114.644 114.554 0.009 0.000 2.933 43 T HA 0.649 5.002 4.350 0.005 0.000 0.305 43 T C -0.934 173.741 174.700 -0.042 0.000 1.092 43 T CA -0.883 61.174 62.100 -0.070 0.000 1.008 43 T CB 1.477 70.284 68.868 -0.102 0.000 1.102 43 T HN 0.545 nan 8.240 nan 0.000 0.469 44 N N 0.865 119.525 118.700 -0.066 0.000 2.500 44 N HA 0.382 5.124 4.740 0.005 0.000 0.291 44 N C -1.922 173.600 175.510 0.019 0.000 1.092 44 N CA -0.613 52.439 53.050 0.004 0.000 0.890 44 N CB 1.600 40.104 38.487 0.027 0.000 1.466 44 N HN 0.773 nan 8.380 nan 0.000 0.507 45 Y N 2.463 122.725 120.300 -0.064 0.000 2.304 45 Y HA 0.378 4.930 4.550 0.003 0.000 0.328 45 Y C -0.380 175.510 175.900 -0.016 0.000 1.123 45 Y CA -0.339 57.731 58.100 -0.050 0.000 1.218 45 Y CB 0.697 39.136 38.460 -0.036 0.000 1.207 45 Y HN 0.443 nan 8.280 nan 0.000 0.495 46 N N 5.867 124.146 118.700 -0.700 0.000 2.699 46 N HA 0.200 4.943 4.740 0.005 0.000 0.232 46 N C 0.411 175.434 175.510 -0.813 0.000 1.027 46 N CA 0.256 52.992 53.050 -0.524 0.000 0.920 46 N CB 1.662 39.985 38.487 -0.274 0.000 1.148 46 N HN 0.899 nan 8.380 nan 0.000 0.509 47 A N 2.045 124.490 122.820 -0.625 0.000 1.948 47 A HA -0.142 4.181 4.320 0.005 0.000 0.220 47 A C 2.118 179.594 177.584 -0.179 0.000 1.177 47 A CA 2.145 53.986 52.037 -0.325 0.000 0.636 47 A CB -0.785 18.209 19.000 -0.010 0.000 0.815 47 A HN 0.595 nan 8.150 nan 0.000 0.449 48 G N 0.267 108.977 108.800 -0.149 0.000 2.440 48 G HA2 -0.251 3.712 3.960 0.005 0.000 0.218 48 G HA3 -0.251 3.712 3.960 0.005 0.000 0.218 48 G C 1.025 175.878 174.900 -0.078 0.000 1.154 48 G CA 1.545 46.595 45.100 -0.082 0.000 0.767 48 G HN 0.735 nan 8.290 nan 0.000 0.552 49 D N -1.870 118.459 120.400 -0.118 0.000 2.503 49 D HA 0.072 4.715 4.640 0.005 0.000 0.218 49 D C 0.935 177.177 176.300 -0.097 0.000 1.183 49 D CA -0.557 53.391 54.000 -0.086 0.000 0.827 49 D CB -0.292 40.469 40.800 -0.065 0.000 1.034 49 D HN 0.265 nan 8.370 nan 0.000 0.510 50 R N 0.006 120.411 120.500 -0.158 0.000 3.641 50 R HA -0.145 4.198 4.340 0.005 0.000 0.286 50 R C -0.241 176.058 176.300 -0.002 0.000 1.153 50 R CA 0.995 57.060 56.100 -0.059 0.000 0.775 50 R CB -2.690 27.661 30.300 0.085 0.000 1.215 50 R HN 0.513 nan 8.270 nan 0.000 0.474 51 S N -1.515 114.107 115.700 -0.129 0.000 2.704 51 S HA 0.760 5.233 4.470 0.005 0.000 0.305 51 S C 0.040 174.638 174.600 -0.004 0.000 1.107 51 S CA -0.661 57.527 58.200 -0.020 0.000 0.993 51 S CB 2.808 65.974 63.200 -0.058 0.000 1.110 51 S HN 0.084 nan 8.310 nan 0.000 0.534 52 T N 1.613 116.219 114.554 0.088 0.000 2.886 52 T HA 0.484 4.837 4.350 0.005 0.000 0.292 52 T C -1.701 172.953 174.700 -0.078 0.000 1.012 52 T CA -0.716 61.366 62.100 -0.029 0.000 0.982 52 T CB 1.353 70.128 68.868 -0.153 0.000 1.018 52 T HN 0.624 nan 8.240 nan 0.000 0.451 53 D N 1.914 122.244 120.400 -0.116 0.000 2.198 53 D HA 0.367 5.010 4.640 0.005 0.000 0.245 53 D C -0.829 175.410 176.300 -0.102 0.000 1.079 53 D CA 0.005 54.028 54.000 0.039 0.000 0.854 53 D CB 1.138 42.004 40.800 0.109 0.000 1.148 53 D HN 0.435 nan 8.370 nan 0.000 0.456 54 Y N 0.317 120.721 120.300 0.175 0.000 2.429 54 Y HA 0.495 5.048 4.550 0.006 0.000 0.342 54 Y C 1.203 177.190 175.900 0.146 0.000 1.004 54 Y CA -0.336 57.852 58.100 0.146 0.000 1.075 54 Y CB 2.139 40.679 38.460 0.133 0.000 1.214 54 Y HN 0.641 nan 8.280 nan 0.000 0.455 55 G N 1.893 110.850 108.800 0.262 0.000 2.741 55 G HA2 -0.306 3.657 3.960 0.005 0.000 0.222 55 G HA3 -0.306 3.657 3.960 0.005 0.000 0.222 55 G C 0.631 175.581 174.900 0.083 0.000 1.364 55 G CA -0.033 45.167 45.100 0.166 0.000 0.866 55 G HN 0.874 nan 8.290 nan 0.000 0.555 56 I N -0.668 119.880 120.570 -0.036 0.000 2.423 56 I HA -0.000 4.172 4.170 0.005 0.000 0.254 56 I C 1.879 177.785 176.117 -0.351 0.000 1.151 56 I CA 1.767 62.921 61.300 -0.243 0.000 1.421 56 I CB -0.138 37.602 38.000 -0.432 0.000 1.079 56 I HN 0.397 nan 8.210 nan 0.000 0.431 57 F N 0.218 120.220 119.950 0.086 0.000 2.661 57 F HA 0.222 4.753 4.527 0.005 0.000 0.306 57 F C 0.431 176.408 175.800 0.295 0.000 1.094 57 F CA -0.552 57.501 58.000 0.089 0.000 1.254 57 F CB 0.356 39.395 39.000 0.064 0.000 1.040 57 F HN -0.059 nan 8.300 nan 0.000 0.562 58 Q N 0.721 120.743 119.800 0.371 0.000 2.447 58 Q HA -0.200 4.143 4.340 0.005 0.000 0.348 58 Q C 0.107 176.362 176.000 0.426 0.000 1.421 58 Q CA 0.681 56.698 55.803 0.356 0.000 0.978 58 Q CB -1.415 27.509 28.738 0.311 0.000 1.191 58 Q HN 0.441 nan 8.270 nan 0.000 0.371 59 A N 1.819 124.890 122.820 0.418 0.000 2.450 59 A HA 0.256 4.579 4.320 0.005 0.000 0.255 59 A C 0.650 178.497 177.584 0.439 0.000 1.096 59 A CA -0.189 52.079 52.037 0.386 0.000 0.778 59 A CB 0.333 19.547 19.000 0.355 0.000 1.031 59 A HN 0.455 nan 8.150 nan 0.000 0.494 60 N N 1.916 120.911 118.700 0.492 0.000 2.458 60 N HA 0.029 4.772 4.740 0.005 0.000 0.270 60 N C 1.272 176.999 175.510 0.361 0.000 1.102 60 N CA 0.528 53.824 53.050 0.409 0.000 0.967 60 N CB 0.999 39.725 38.487 0.399 0.000 1.078 60 N HN 0.694 nan 8.380 nan 0.000 0.471 61 S N 3.569 119.445 115.700 0.293 0.000 2.474 61 S HA -0.139 4.334 4.470 0.005 0.000 0.235 61 S C 1.688 176.279 174.600 -0.016 0.000 0.997 61 S CA 0.510 58.829 58.200 0.199 0.000 0.949 61 S CB -0.065 63.325 63.200 0.316 0.000 0.766 61 S HN 0.731 nan 8.310 nan 0.000 0.517 62 R N -0.272 120.130 120.500 -0.164 0.000 2.189 62 R HA 0.016 4.359 4.340 0.005 0.000 0.218 62 R C 0.833 176.661 176.300 -0.786 0.000 1.074 62 R CA 1.305 57.085 56.100 -0.532 0.000 0.991 62 R CB -0.056 29.759 30.300 -0.808 0.000 0.883 62 R HN 0.655 nan 8.270 nan 0.000 0.457 63 Y N -3.998 116.137 120.300 -0.275 0.000 2.524 63 Y HA 0.158 4.711 4.550 0.004 0.000 0.276 63 Y C 1.051 176.456 175.900 -0.825 0.000 1.155 63 Y CA -0.750 56.960 58.100 -0.650 0.000 1.165 63 Y CB 0.060 37.919 38.460 -1.001 0.000 1.306 63 Y HN -0.031 nan 8.280 nan 0.000 0.522 64 W N 0.459 121.828 121.300 0.116 0.000 2.683 64 W HA 0.291 4.953 4.660 0.004 0.000 0.267 64 W C 0.606 177.131 176.519 0.010 0.000 1.243 64 W CA 0.065 57.439 57.345 0.048 0.000 1.380 64 W CB 0.324 29.827 29.460 0.071 0.000 1.063 64 W HN 0.031 nan 8.180 nan 0.000 0.599 65 c N -0.591 118.118 118.600 0.181 0.000 3.080 65 c HA 0.696 5.269 4.570 0.005 0.000 0.307 65 c C -0.659 173.433 174.090 0.004 0.000 1.311 65 c CA -1.322 55.052 56.329 0.075 0.000 1.533 65 c CB 1.033 43.576 42.510 0.056 0.000 1.970 65 c HN 0.169 nan 8.230 nan 0.000 0.467 66 N N 0.694 119.374 118.700 -0.033 0.000 2.408 66 N HA 0.506 5.249 4.740 0.005 0.000 0.280 66 N C -0.053 175.417 175.510 -0.067 0.000 1.002 66 N CA -0.121 52.906 53.050 -0.038 0.000 0.907 66 N CB 1.191 39.664 38.487 -0.023 0.000 1.161 66 N HN 0.865 nan 8.380 nan 0.000 0.488 67 D N 2.110 122.489 120.400 -0.035 0.000 2.500 67 D HA 0.202 4.845 4.640 0.005 0.000 0.217 67 D C 1.184 177.493 176.300 0.015 0.000 1.159 67 D CA 0.315 54.299 54.000 -0.026 0.000 0.828 67 D CB -0.293 40.527 40.800 0.034 0.000 1.039 67 D HN 0.708 nan 8.370 nan 0.000 0.512 68 G N 2.161 110.966 108.800 0.008 0.000 2.353 68 G HA2 -0.449 3.514 3.960 0.005 0.000 0.258 68 G HA3 -0.449 3.514 3.960 0.005 0.000 0.258 68 G C 1.038 175.951 174.900 0.021 0.000 1.013 68 G CA 0.896 46.002 45.100 0.010 0.000 0.622 68 G HN 0.620 nan 8.290 nan 0.000 0.535 69 K N 0.165 120.591 120.400 0.043 0.000 2.372 69 K HA 0.349 4.672 4.320 0.005 0.000 0.200 69 K C 0.055 176.692 176.600 0.061 0.000 1.022 69 K CA 0.520 56.837 56.287 0.049 0.000 1.125 69 K CB 0.352 32.886 32.500 0.057 0.000 0.855 69 K HN 0.225 nan 8.250 nan 0.000 0.524 70 T N 4.076 118.659 114.554 0.049 0.000 2.743 70 T HA 0.276 4.629 4.350 0.005 0.000 0.293 70 T C -2.544 172.147 174.700 -0.015 0.000 0.945 70 T CA -1.505 60.612 62.100 0.029 0.000 1.030 70 T CB 1.382 70.257 68.868 0.013 0.000 0.912 70 T HN 0.051 nan 8.240 nan 0.000 0.483 71 P HA 0.204 nan 4.420 nan 0.000 0.267 71 P C 0.954 178.215 177.300 -0.065 0.000 1.200 71 P CA 0.196 63.279 63.100 -0.029 0.000 0.772 71 P CB 0.277 31.966 31.700 -0.018 0.000 0.855 72 G N 1.521 110.286 108.800 -0.058 0.000 2.450 72 G HA2 -0.096 3.867 3.960 0.005 0.000 0.302 72 G HA3 -0.096 3.867 3.960 0.005 0.000 0.302 72 G C 0.422 175.246 174.900 -0.127 0.000 0.957 72 G CA 0.269 45.324 45.100 -0.075 0.000 1.005 72 G HN 0.800 nan 8.290 nan 0.000 0.514 73 A N -1.194 121.551 122.820 -0.126 0.000 2.293 73 A HA 0.887 5.210 4.320 0.005 0.000 0.302 73 A C 0.265 177.760 177.584 -0.148 0.000 1.119 73 A CA -0.159 51.770 52.037 -0.180 0.000 0.823 73 A CB 1.762 20.677 19.000 -0.141 0.000 1.097 73 A HN 1.047 nan 8.150 nan 0.000 0.491 74 V N 0.826 120.626 119.914 -0.191 0.000 3.046 74 V HA 0.476 4.599 4.120 0.005 0.000 0.316 74 V C -0.348 175.637 176.094 -0.181 0.000 1.104 74 V CA -0.762 61.444 62.300 -0.157 0.000 1.006 74 V CB 2.220 33.955 31.823 -0.148 0.000 1.058 74 V HN 0.904 nan 8.190 nan 0.000 0.440 75 N N 0.810 119.396 118.700 -0.190 0.000 2.813 75 N HA 0.404 5.147 4.740 0.005 0.000 0.282 75 N C 0.635 175.890 175.510 -0.425 0.000 1.748 75 N CA 0.246 53.172 53.050 -0.208 0.000 0.860 75 N CB 1.085 39.503 38.487 -0.114 0.000 1.204 75 N HN 0.746 nan 8.380 nan 0.000 0.490 76 A N 1.001 123.589 122.820 -0.387 0.000 1.978 76 A HA -0.026 4.297 4.320 0.005 0.000 0.220 76 A C 1.846 179.321 177.584 -0.182 0.000 1.170 76 A CA 1.829 53.643 52.037 -0.371 0.000 0.636 76 A CB -0.341 18.368 19.000 -0.486 0.000 0.810 76 A HN 0.518 nan 8.150 nan 0.000 0.448 77 A N -1.982 120.868 122.820 0.050 0.000 2.275 77 A HA 0.331 4.654 4.320 0.005 0.000 0.212 77 A C 0.590 178.253 177.584 0.132 0.000 1.201 77 A CA 0.486 52.628 52.037 0.176 0.000 0.843 77 A CB -0.629 18.533 19.000 0.270 0.000 0.873 77 A HN 0.716 nan 8.150 nan 0.000 0.492 78 H N -1.660 117.468 119.070 0.097 0.000 2.592 78 H HA -0.127 4.432 4.556 0.005 0.000 0.323 78 H C -0.648 174.708 175.328 0.047 0.000 1.117 78 H CA 0.865 56.946 56.048 0.055 0.000 1.120 78 H CB -1.788 28.001 29.762 0.045 0.000 1.561 78 H HN 0.454 nan 8.280 nan 0.000 0.409 79 L N -0.320 120.966 121.223 0.105 0.000 2.415 79 L HA 0.454 4.797 4.340 0.005 0.000 0.256 79 L C 0.218 177.101 176.870 0.021 0.000 1.010 79 L CA -0.966 53.914 54.840 0.068 0.000 0.826 79 L CB 2.208 44.309 42.059 0.069 0.000 1.405 79 L HN 0.244 nan 8.230 nan 0.000 0.410 80 S N -0.415 115.282 115.700 -0.004 0.000 2.565 80 S HA 0.092 4.565 4.470 0.005 0.000 0.276 80 S C 1.057 175.591 174.600 -0.110 0.000 1.326 80 S CA -0.671 57.498 58.200 -0.050 0.000 1.045 80 S CB 0.989 64.165 63.200 -0.041 0.000 0.918 80 S HN 0.711 nan 8.310 nan 0.000 0.505 81 c N 3.527 121.984 118.600 -0.238 0.000 2.419 81 c HA -0.024 4.549 4.570 0.005 0.000 0.283 81 c C 3.021 176.882 174.090 -0.381 0.000 1.373 81 c CA 0.998 57.033 56.329 -0.490 0.000 1.781 81 c CB -1.894 39.890 42.510 -1.210 0.000 1.886 81 c HN 0.998 nan 8.230 nan 0.000 0.520 82 S N 1.115 116.686 115.700 -0.216 0.000 2.383 82 S HA -0.140 4.333 4.470 0.005 0.000 0.229 82 S C 2.026 176.606 174.600 -0.034 0.000 1.030 82 S CA 1.510 59.657 58.200 -0.088 0.000 1.002 82 S CB -0.260 62.911 63.200 -0.048 0.000 0.829 82 S HN 0.645 nan 8.310 nan 0.000 0.467 83 A N 0.951 123.751 122.820 -0.033 0.000 2.070 83 A HA 0.149 4.472 4.320 0.005 0.000 0.220 83 A C 1.799 179.399 177.584 0.027 0.000 1.159 83 A CA 0.953 52.992 52.037 0.003 0.000 0.656 83 A CB -0.489 18.517 19.000 0.010 0.000 0.800 83 A HN 0.610 nan 8.150 nan 0.000 0.453 84 L N -0.941 120.299 121.223 0.029 0.000 2.629 84 L HA 0.228 4.570 4.340 0.005 0.000 0.230 84 L C 0.717 177.658 176.870 0.118 0.000 1.151 84 L CA 0.102 54.996 54.840 0.089 0.000 0.924 84 L CB -0.088 42.056 42.059 0.140 0.000 1.137 84 L HN 0.325 nan 8.230 nan 0.000 0.457 85 L N -0.878 120.400 121.223 0.091 0.000 3.069 85 L HA 0.234 4.577 4.340 0.005 0.000 0.271 85 L C 0.496 177.407 176.870 0.069 0.000 1.201 85 L CA -0.098 54.805 54.840 0.105 0.000 1.015 85 L CB 0.444 42.578 42.059 0.125 0.000 1.371 85 L HN 0.283 nan 8.230 nan 0.000 0.574 86 Q N -0.026 119.809 119.800 0.057 0.000 2.317 86 Q HA 0.066 4.409 4.340 0.005 0.000 0.229 86 Q C 0.114 176.143 176.000 0.048 0.000 0.984 86 Q CA -0.519 55.309 55.803 0.042 0.000 0.911 86 Q CB 1.386 30.144 28.738 0.034 0.000 1.217 86 Q HN -0.001 nan 8.270 nan 0.000 0.501 87 D N 0.267 120.682 120.400 0.025 0.000 2.183 87 D HA -0.104 4.538 4.640 0.005 0.000 0.203 87 D C 0.183 176.516 176.300 0.055 0.000 0.969 87 D CA 0.923 54.927 54.000 0.006 0.000 0.842 87 D CB 0.052 40.822 40.800 -0.050 0.000 0.957 87 D HN 0.359 nan 8.370 nan 0.000 0.484 88 N N 1.300 120.029 118.700 0.049 0.000 2.420 88 N HA 0.008 4.750 4.740 0.005 0.000 0.262 88 N C 0.837 176.393 175.510 0.076 0.000 1.144 88 N CA -0.082 53.007 53.050 0.066 0.000 0.952 88 N CB 0.708 39.215 38.487 0.033 0.000 1.081 88 N HN 0.141 nan 8.380 nan 0.000 0.480 89 I N 1.468 122.097 120.570 0.098 0.000 3.810 89 I HA 0.196 4.368 4.170 0.005 0.000 0.322 89 I C 1.509 177.630 176.117 0.006 0.000 1.288 89 I CA -0.301 61.025 61.300 0.044 0.000 1.143 89 I CB 0.014 38.003 38.000 -0.019 0.000 1.012 89 I HN 0.324 nan 8.210 nan 0.000 0.423 90 A N 1.944 124.768 122.820 0.006 0.000 1.883 90 A HA -0.221 4.102 4.320 0.005 0.000 0.217 90 A C 1.931 179.507 177.584 -0.014 0.000 1.186 90 A CA 2.279 54.306 52.037 -0.017 0.000 0.624 90 A CB -0.582 18.412 19.000 -0.010 0.000 0.822 90 A HN 0.508 nan 8.150 nan 0.000 0.444 91 D N -0.182 120.224 120.400 0.010 0.000 2.144 91 D HA 0.008 4.651 4.640 0.005 0.000 0.200 91 D C 2.213 178.537 176.300 0.041 0.000 0.978 91 D CA 1.364 55.378 54.000 0.023 0.000 0.833 91 D CB -0.418 40.401 40.800 0.033 0.000 0.961 91 D HN 0.437 nan 8.370 nan 0.000 0.470 92 A N 0.663 123.521 122.820 0.062 0.000 1.933 92 A HA -0.113 4.210 4.320 0.005 0.000 0.218 92 A C 2.508 180.172 177.584 0.133 0.000 1.175 92 A CA 0.934 53.048 52.037 0.128 0.000 0.628 92 A CB -0.648 18.427 19.000 0.126 0.000 0.814 92 A HN 0.134 nan 8.150 nan 0.000 0.444 93 V N -0.285 119.650 119.914 0.036 0.000 2.358 93 V HA -0.216 3.907 4.120 0.005 0.000 0.246 93 V C 3.044 179.012 176.094 -0.210 0.000 1.047 93 V CA 1.839 64.069 62.300 -0.116 0.000 1.035 93 V CB -0.980 30.739 31.823 -0.173 0.000 0.658 93 V HN 0.612 nan 8.190 nan 0.000 0.452 94 A N -0.177 122.571 122.820 -0.120 0.000 1.933 94 A HA -0.119 4.203 4.320 0.005 0.000 0.218 94 A C 2.388 179.932 177.584 -0.067 0.000 1.175 94 A CA 2.060 54.032 52.037 -0.107 0.000 0.628 94 A CB -0.680 18.297 19.000 -0.038 0.000 0.814 94 A HN 0.571 nan 8.150 nan 0.000 0.444 95 A N -0.226 122.587 122.820 -0.010 0.000 1.898 95 A HA 0.225 4.547 4.320 0.005 0.000 0.216 95 A C 2.482 180.028 177.584 -0.063 0.000 1.181 95 A CA 1.857 53.908 52.037 0.024 0.000 0.620 95 A CB -0.938 18.122 19.000 0.101 0.000 0.819 95 A HN 1.024 nan 8.150 nan 0.000 0.442 96 A N -0.123 122.650 122.820 -0.079 0.000 1.933 96 A HA -0.148 4.175 4.320 0.005 0.000 0.218 96 A C 2.097 179.639 177.584 -0.069 0.000 1.175 96 A CA 1.777 53.764 52.037 -0.085 0.000 0.628 96 A CB -0.389 18.264 19.000 -0.578 0.000 0.814 96 A HN 0.541 nan 8.150 nan 0.000 0.444 97 K N -0.900 119.348 120.400 -0.252 0.000 2.057 97 K HA -0.155 4.168 4.320 0.005 0.000 0.206 97 K C 2.324 178.953 176.600 0.047 0.000 1.050 97 K CA 1.426 57.558 56.287 -0.258 0.000 0.935 97 K CB -0.132 31.971 32.500 -0.661 0.000 0.715 97 K HN 0.334 nan 8.250 nan 0.000 0.439 98 R N 1.468 121.966 120.500 -0.004 0.000 2.081 98 R HA -0.103 4.240 4.340 0.005 0.000 0.235 98 R C 1.877 178.167 176.300 -0.017 0.000 1.131 98 R CA 1.429 57.569 56.100 0.066 0.000 0.960 98 R CB -0.871 29.504 30.300 0.124 0.000 0.856 98 R HN -0.037 nan 8.270 nan 0.000 0.436 99 V N 0.810 120.535 119.914 -0.314 0.000 2.287 99 V HA -0.251 3.872 4.120 0.005 0.000 0.248 99 V C 2.294 178.254 176.094 -0.224 0.000 1.053 99 V CA 1.962 63.862 62.300 -0.667 0.000 1.027 99 V CB -0.733 30.434 31.823 -1.093 0.000 0.646 99 V HN 0.468 nan 8.190 nan 0.000 0.447 100 V N -1.493 118.424 119.914 0.005 0.000 3.305 100 V HA -0.029 4.094 4.120 0.005 0.000 0.269 100 V C 2.133 178.277 176.094 0.084 0.000 1.157 100 V CA 1.242 63.592 62.300 0.083 0.000 1.157 100 V CB -1.032 30.923 31.823 0.220 0.000 0.772 100 V HN 0.431 nan 8.190 nan 0.000 0.498 101 R N 0.505 121.073 120.500 0.114 0.000 2.307 101 R HA 0.084 4.427 4.340 0.005 0.000 0.199 101 R C 0.090 176.420 176.300 0.050 0.000 1.000 101 R CA 0.419 56.572 56.100 0.088 0.000 1.023 101 R CB -0.146 30.230 30.300 0.128 0.000 0.908 101 R HN 0.551 nan 8.270 nan 0.000 0.473 102 D N 0.278 120.704 120.400 0.044 0.000 2.329 102 D HA 0.057 4.700 4.640 0.005 0.000 0.246 102 D C -1.212 175.084 176.300 -0.006 0.000 1.111 102 D CA -2.001 52.019 54.000 0.034 0.000 0.941 102 D CB 0.702 41.537 40.800 0.059 0.000 1.169 102 D HN -0.133 nan 8.370 nan 0.000 0.441 103 P HA -0.217 nan 4.420 nan 0.000 0.216 103 P C 0.912 178.188 177.300 -0.040 0.000 1.154 103 P CA 1.423 64.509 63.100 -0.024 0.000 0.865 103 P CB 0.362 32.051 31.700 -0.018 0.000 0.789 104 Q N -0.604 119.168 119.800 -0.046 0.000 2.291 104 Q HA 0.010 4.353 4.340 0.005 0.000 0.206 104 Q C 1.510 177.450 176.000 -0.100 0.000 0.976 104 Q CA 0.849 56.615 55.803 -0.062 0.000 0.875 104 Q CB -0.541 28.157 28.738 -0.067 0.000 0.927 104 Q HN 0.328 nan 8.270 nan 0.000 0.450 105 G N 1.237 109.975 108.800 -0.104 0.000 2.566 105 G HA2 -0.378 3.584 3.960 0.005 0.000 0.280 105 G HA3 -0.378 3.584 3.960 0.005 0.000 0.280 105 G C 0.500 175.284 174.900 -0.193 0.000 1.225 105 G CA 0.161 45.175 45.100 -0.143 0.000 0.966 105 G HN 0.366 nan 8.290 nan 0.000 0.560 106 I N 1.549 121.887 120.570 -0.387 0.000 2.700 106 I HA -0.007 4.165 4.170 0.005 0.000 0.261 106 I C 2.596 178.473 176.117 -0.401 0.000 1.219 106 I CA 1.855 62.808 61.300 -0.578 0.000 1.463 106 I CB -0.191 36.997 38.000 -1.353 0.000 1.092 106 I HN 0.482 nan 8.210 nan 0.000 0.452 107 R N 0.155 120.487 120.500 -0.280 0.000 2.328 107 R HA 0.017 4.360 4.340 0.005 0.000 0.207 107 R C 2.234 178.569 176.300 0.057 0.000 1.056 107 R CA 0.747 56.854 56.100 0.011 0.000 1.016 107 R CB -0.372 29.953 30.300 0.041 0.000 0.872 107 R HN 0.450 nan 8.270 nan 0.000 0.471 108 A N 0.676 123.466 122.820 -0.051 0.000 1.978 108 A HA -0.131 4.192 4.320 0.005 0.000 0.220 108 A C 0.387 177.881 177.584 -0.150 0.000 1.170 108 A CA 0.634 52.554 52.037 -0.195 0.000 0.636 108 A CB -0.180 18.522 19.000 -0.496 0.000 0.810 108 A HN 0.299 nan 8.150 nan 0.000 0.448 109 W N 0.247 121.553 121.300 0.009 0.000 2.342 109 W HA 0.365 5.027 4.660 0.004 0.000 0.310 109 W C 0.671 177.279 176.519 0.149 0.000 1.128 109 W CA -0.751 56.648 57.345 0.090 0.000 1.322 109 W CB 1.035 30.564 29.460 0.115 0.000 1.251 109 W HN -0.005 nan 8.180 nan 0.000 0.439 110 V N 3.818 123.905 119.914 0.288 0.000 2.407 110 V HA -0.327 3.796 4.120 0.005 0.000 0.248 110 V C 2.336 178.553 176.094 0.206 0.000 1.055 110 V CA 2.485 64.909 62.300 0.207 0.000 1.049 110 V CB -1.019 30.882 31.823 0.130 0.000 0.662 110 V HN 0.723 nan 8.190 nan 0.000 0.455 111 A N -1.048 121.919 122.820 0.246 0.000 2.024 111 A HA -0.285 4.038 4.320 0.005 0.000 0.220 111 A C 1.921 179.593 177.584 0.147 0.000 1.164 111 A CA 1.874 54.014 52.037 0.172 0.000 0.643 111 A CB -0.835 18.303 19.000 0.230 0.000 0.806 111 A HN 0.769 nan 8.150 nan 0.000 0.451 112 W N 0.585 121.940 121.300 0.093 0.000 2.381 112 W HA -0.140 4.522 4.660 0.005 0.000 0.301 112 W C 2.215 178.728 176.519 -0.009 0.000 1.205 112 W CA 1.795 59.156 57.345 0.028 0.000 1.285 112 W CB -0.099 29.381 29.460 0.033 0.000 1.133 112 W HN 0.248 nan 8.180 nan 0.000 0.521 113 R N 0.366 120.946 120.500 0.133 0.000 2.081 113 R HA -0.174 4.169 4.340 0.005 0.000 0.235 113 R C 1.920 178.097 176.300 -0.205 0.000 1.131 113 R CA 1.988 58.053 56.100 -0.058 0.000 0.960 113 R CB -0.795 29.567 30.300 0.103 0.000 0.856 113 R HN 0.181 nan 8.270 nan 0.000 0.436 114 N N 0.472 119.084 118.700 -0.148 0.000 2.216 114 N HA -0.119 4.624 4.740 0.005 0.000 0.183 114 N C 0.977 176.301 175.510 -0.310 0.000 1.017 114 N CA 1.276 54.210 53.050 -0.194 0.000 0.861 114 N CB 0.016 38.410 38.487 -0.155 0.000 0.986 114 N HN 0.365 nan 8.380 nan 0.000 0.428 115 R N -1.334 118.930 120.500 -0.393 0.000 2.566 115 R HA 0.408 4.751 4.340 0.005 0.000 0.388 115 R C 0.156 176.212 176.300 -0.407 0.000 0.989 115 R CA -0.046 55.757 56.100 -0.495 0.000 1.164 115 R CB -0.388 29.357 30.300 -0.925 0.000 1.459 115 R HN 0.097 nan 8.270 nan 0.000 0.553 116 c N -0.285 117.974 118.600 -0.568 0.000 3.264 116 c HA 0.161 4.734 4.570 0.005 0.000 0.555 116 c C 0.900 174.475 174.090 -0.860 0.000 1.349 116 c CA -0.069 55.876 56.329 -0.641 0.000 2.522 116 c CB 0.382 42.399 42.510 -0.821 0.000 3.588 116 c HN 0.537 nan 8.230 nan 0.000 0.547 117 Q N 2.212 121.231 119.800 -1.302 0.000 2.263 117 Q HA 0.050 4.393 4.340 0.005 0.000 0.289 117 Q C -0.140 175.598 176.000 -0.437 0.000 1.061 117 Q CA 0.958 56.119 55.803 -1.070 0.000 0.927 117 Q CB -0.137 28.038 28.738 -0.938 0.000 1.154 117 Q HN 0.649 nan 8.270 nan 0.000 0.378 118 N N 2.020 120.574 118.700 -0.244 0.000 2.735 118 N HA -0.225 4.518 4.740 0.005 0.000 0.248 118 N C -1.182 174.263 175.510 -0.108 0.000 1.083 118 N CA 0.718 53.696 53.050 -0.121 0.000 0.703 118 N CB -0.409 38.020 38.487 -0.096 0.000 1.005 118 N HN 0.568 nan 8.380 nan 0.000 0.550 119 R N -0.011 120.421 120.500 -0.113 0.000 2.919 119 R HA 0.316 4.659 4.340 0.005 0.000 0.260 119 R C -0.777 175.523 176.300 -0.000 0.000 1.067 119 R CA -0.886 55.177 56.100 -0.062 0.000 1.003 119 R CB 0.875 31.128 30.300 -0.079 0.000 1.192 119 R HN -0.004 nan 8.270 nan 0.000 0.488 120 D N 2.121 122.539 120.400 0.029 0.000 2.393 120 D HA 0.073 4.716 4.640 0.005 0.000 0.232 120 D C 0.725 177.096 176.300 0.118 0.000 1.192 120 D CA -0.135 53.898 54.000 0.056 0.000 0.882 120 D CB 1.036 41.859 40.800 0.038 0.000 1.038 120 D HN 0.378 nan 8.370 nan 0.000 0.499 121 V N 1.993 122.002 119.914 0.157 0.000 3.444 121 V HA 0.217 4.339 4.120 0.005 0.000 0.308 121 V C 1.866 178.137 176.094 0.294 0.000 1.371 121 V CA -0.148 62.339 62.300 0.313 0.000 1.141 121 V CB -0.415 31.564 31.823 0.261 0.000 1.037 121 V HN 0.283 nan 8.190 nan 0.000 0.433 122 R N 1.970 122.562 120.500 0.153 0.000 2.105 122 R HA -0.218 4.125 4.340 0.005 0.000 0.239 122 R C 2.379 178.728 176.300 0.082 0.000 1.135 122 R CA 2.179 58.343 56.100 0.108 0.000 0.967 122 R CB -0.443 29.894 30.300 0.061 0.000 0.861 122 R HN 0.872 nan 8.270 nan 0.000 0.442 123 Q N -0.281 119.527 119.800 0.014 0.000 2.297 123 Q HA -0.202 4.141 4.340 0.005 0.000 0.208 123 Q C 1.043 176.942 176.000 -0.167 0.000 0.981 123 Q CA 1.549 57.285 55.803 -0.111 0.000 0.876 123 Q CB -0.339 28.271 28.738 -0.214 0.000 0.921 123 Q HN 0.458 nan 8.270 nan 0.000 0.446 124 Y N 0.958 121.301 120.300 0.073 0.000 2.373 124 Y HA -0.052 4.500 4.550 0.004 0.000 0.293 124 Y C 2.214 178.147 175.900 0.055 0.000 1.129 124 Y CA 1.122 59.272 58.100 0.083 0.000 1.226 124 Y CB 0.501 39.029 38.460 0.114 0.000 1.000 124 Y HN 0.236 nan 8.280 nan 0.000 0.549 125 V N -3.328 116.689 119.914 0.172 0.000 3.477 125 V HA 0.218 4.341 4.120 0.005 0.000 0.297 125 V C 0.277 176.408 176.094 0.061 0.000 1.433 125 V CA -0.381 61.983 62.300 0.107 0.000 1.052 125 V CB -0.261 31.628 31.823 0.109 0.000 0.895 125 V HN -0.049 nan 8.190 nan 0.000 0.438 126 Q N 1.833 121.661 119.800 0.046 0.000 2.274 126 Q HA 0.464 4.807 4.340 0.005 0.000 0.280 126 Q C 1.403 177.413 176.000 0.017 0.000 1.047 126 Q CA 1.810 57.628 55.803 0.025 0.000 0.907 126 Q CB 0.434 29.177 28.738 0.010 0.000 1.171 126 Q HN 0.999 nan 8.270 nan 0.000 0.381 127 G N 1.967 110.776 108.800 0.017 0.000 2.184 127 G HA2 -0.327 3.636 3.960 0.005 0.000 0.264 127 G HA3 -0.327 3.636 3.960 0.005 0.000 0.264 127 G C 0.734 175.642 174.900 0.013 0.000 0.975 127 G CA 0.302 45.410 45.100 0.012 0.000 0.642 127 G HN 0.712 nan 8.290 nan 0.000 0.536 128 c N 0.665 119.276 118.600 0.017 0.000 2.618 128 c HA 0.542 5.115 4.570 0.005 0.000 0.264 128 c C 2.292 176.390 174.090 0.014 0.000 1.334 128 c CA 0.488 56.825 56.329 0.014 0.000 1.731 128 c CB -0.956 41.564 42.510 0.016 0.000 1.852 128 c HN 2.075 nan 8.230 nan 0.000 0.566 129 G N 1.334 110.143 108.800 0.016 0.000 2.198 129 G HA2 -0.151 3.812 3.960 0.005 0.000 0.257 129 G HA3 -0.151 3.812 3.960 0.005 0.000 0.257 129 G C 0.008 174.918 174.900 0.017 0.000 1.042 129 G CA 0.617 45.726 45.100 0.015 0.000 0.791 129 G HN 0.952 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 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 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556