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 1yrv_1_A DATA FIRST_RESID -4 DATA SEQUENCE VPRGSMHGRA YLLLHRDFCD LKENNYKGIT AKPVSEDMME WEVEIEGLQN DATA SEQUENCE SVWQGLVFQL TIHFTSEYNY APPVVKFITI PFHPNVDPHT GQPCIDFLDN DATA SEQUENCE PEKWNTNYTL SSILLALQVM LSNPVLENPV NLEAARILVK DESLYRTILR DATA SEQUENCE LFN 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 -4 V HA 0.000 nan 4.120 nan 0.000 0.244 -4 V C 0.000 176.053 176.094 -0.068 0.000 1.182 -4 V CA 0.000 62.260 62.300 -0.066 0.000 1.235 -4 V CB 0.000 31.763 31.823 -0.099 0.000 1.184 -3 P HA 0.145 nan 4.420 nan 0.000 0.263 -3 P C -0.028 177.234 177.300 -0.064 0.000 1.168 -3 P CA 0.144 63.216 63.100 -0.046 0.000 0.759 -3 P CB 0.260 31.939 31.700 -0.034 0.000 0.782 -2 R N 2.087 122.560 120.500 -0.046 0.000 2.570 -2 R HA 0.263 4.652 4.340 0.082 0.000 0.277 -2 R C 1.150 177.426 176.300 -0.039 0.000 1.039 -2 R CA 1.054 57.125 56.100 -0.048 0.000 1.065 -2 R CB -0.428 29.861 30.300 -0.018 0.000 0.964 -2 R HN 0.827 nan 8.270 nan 0.000 0.428 -1 G N 1.949 110.705 108.800 -0.073 0.000 2.195 -1 G HA2 -0.307 3.702 3.960 0.082 0.000 0.246 -1 G HA3 -0.307 3.702 3.960 0.082 0.000 0.246 -1 G C 0.886 175.731 174.900 -0.092 0.000 0.984 -1 G CA 0.386 45.485 45.100 -0.002 0.000 0.633 -1 G HN 0.624 nan 8.290 nan 0.000 0.525 0 S N 0.827 116.428 115.700 -0.166 0.000 2.351 0 S HA -0.169 4.350 4.470 0.082 0.000 0.220 0 S C 2.502 176.910 174.600 -0.319 0.000 1.035 0 S CA 2.167 60.251 58.200 -0.193 0.000 1.031 0 S CB -0.392 62.681 63.200 -0.212 0.000 0.928 0 S HN 0.886 nan 8.310 nan 0.000 0.433 1 M N 0.934 120.237 119.600 -0.495 0.000 2.706 1 M HA -0.079 4.450 4.480 0.082 0.000 0.253 1 M C 0.223 176.391 176.300 -0.220 0.000 1.063 1 M CA 1.669 56.614 55.300 -0.592 0.000 1.067 1 M CB -0.852 31.459 32.600 -0.482 0.000 1.423 1 M HN 0.249 nan 8.290 nan 0.000 0.530 2 H N 0.294 119.350 119.070 -0.023 0.000 2.652 2 H HA 0.453 5.056 4.556 0.078 0.000 0.274 2 H C 0.958 176.340 175.328 0.090 0.000 1.021 2 H CA 0.085 56.164 56.048 0.051 0.000 1.187 2 H CB -0.255 29.521 29.762 0.023 0.000 1.505 2 H HN 0.446 nan 8.280 nan 0.000 0.530 3 G N 0.731 109.647 108.800 0.194 0.000 2.491 3 G HA2 0.061 4.070 3.960 0.082 0.000 0.242 3 G HA3 0.061 4.070 3.960 0.082 0.000 0.242 3 G C 1.210 176.245 174.900 0.225 0.000 1.266 3 G CA -0.296 44.917 45.100 0.189 0.000 0.844 3 G HN 0.219 nan 8.290 nan 0.000 0.571 4 R N 2.114 122.722 120.500 0.180 0.000 2.103 4 R HA -0.148 4.241 4.340 0.082 0.000 0.234 4 R C 2.908 179.310 176.300 0.171 0.000 1.132 4 R CA 2.525 58.719 56.100 0.156 0.000 0.925 4 R CB -0.736 29.653 30.300 0.149 0.000 0.842 4 R HN 0.607 nan 8.270 nan 0.000 0.430 5 A N -0.483 122.461 122.820 0.208 0.000 1.873 5 A HA -0.267 4.102 4.320 0.082 0.000 0.218 5 A C 2.238 179.959 177.584 0.230 0.000 1.193 5 A CA 1.862 54.061 52.037 0.270 0.000 0.629 5 A CB -1.263 17.904 19.000 0.278 0.000 0.826 5 A HN 0.661 nan 8.150 nan 0.000 0.447 6 Y N 0.454 120.832 120.300 0.131 0.000 2.128 6 Y HA -0.204 4.386 4.550 0.067 0.000 0.284 6 Y C 1.991 177.985 175.900 0.156 0.000 1.154 6 Y CA 2.083 60.255 58.100 0.120 0.000 1.149 6 Y CB -0.336 38.179 38.460 0.092 0.000 0.976 6 Y HN 0.228 nan 8.280 nan 0.000 0.505 7 L N -0.648 120.665 121.223 0.151 0.000 2.093 7 L HA -0.227 4.162 4.340 0.082 0.000 0.208 7 L C 2.419 179.326 176.870 0.062 0.000 1.085 7 L CA 1.033 55.926 54.840 0.087 0.000 0.755 7 L CB -0.557 41.593 42.059 0.152 0.000 0.904 7 L HN 0.296 nan 8.230 nan 0.000 0.435 8 L N -0.710 120.562 121.223 0.082 0.000 2.027 8 L HA -0.212 4.177 4.340 0.082 0.000 0.206 8 L C 2.450 179.372 176.870 0.087 0.000 1.074 8 L CA 1.192 56.091 54.840 0.098 0.000 0.745 8 L CB -0.385 41.748 42.059 0.123 0.000 0.898 8 L HN 0.237 nan 8.230 nan 0.000 0.433 9 L N -1.246 119.982 121.223 0.010 0.000 2.141 9 L HA -0.228 4.161 4.340 0.082 0.000 0.209 9 L C 2.577 179.406 176.870 -0.068 0.000 1.094 9 L CA 0.951 55.702 54.840 -0.148 0.000 0.763 9 L CB -0.562 41.330 42.059 -0.277 0.000 0.908 9 L HN 0.308 nan 8.230 nan 0.000 0.437 10 H N 0.131 119.087 119.070 -0.190 0.000 2.293 10 H HA -0.188 4.416 4.556 0.081 0.000 0.300 10 H C 2.520 177.852 175.328 0.006 0.000 1.082 10 H CA 1.951 57.916 56.048 -0.139 0.000 1.308 10 H CB 0.132 29.712 29.762 -0.304 0.000 1.375 10 H HN 0.062 nan 8.280 nan 0.000 0.495 11 R N 0.394 120.959 120.500 0.108 0.000 2.070 11 R HA -0.151 4.238 4.340 0.082 0.000 0.233 11 R C 1.485 177.801 176.300 0.027 0.000 1.137 11 R CA 2.066 58.211 56.100 0.076 0.000 0.945 11 R CB -0.351 29.989 30.300 0.067 0.000 0.845 11 R HN 0.389 nan 8.270 nan 0.000 0.430 12 D N 0.136 120.552 120.400 0.027 0.000 2.149 12 D HA -0.223 4.466 4.640 0.082 0.000 0.194 12 D C 1.639 177.976 176.300 0.060 0.000 1.001 12 D CA 1.393 55.403 54.000 0.016 0.000 0.849 12 D CB -0.469 40.312 40.800 -0.031 0.000 0.939 12 D HN 0.313 nan 8.370 nan 0.000 0.449 13 F N 0.604 120.479 119.950 -0.126 0.000 2.134 13 F HA -0.243 4.331 4.527 0.079 0.000 0.299 13 F C 2.303 178.049 175.800 -0.091 0.000 1.097 13 F CA 0.688 58.644 58.000 -0.074 0.000 1.264 13 F CB 0.142 39.150 39.000 0.013 0.000 1.001 13 F HN 0.003 nan 8.300 nan 0.000 0.479 14 C N 0.529 119.752 119.300 -0.128 0.000 2.425 14 C HA -0.186 4.323 4.460 0.082 0.000 0.277 14 C C 2.299 177.193 174.990 -0.161 0.000 1.280 14 C CA 1.132 60.023 59.018 -0.212 0.000 1.744 14 C CB -1.068 26.602 27.740 -0.116 0.000 1.989 14 C HN 0.505 nan 8.230 nan 0.000 0.491 15 D N 0.485 120.830 120.400 -0.092 0.000 2.117 15 D HA -0.083 4.606 4.640 0.082 0.000 0.198 15 D C 2.114 178.330 176.300 -0.139 0.000 0.982 15 D CA 0.655 54.600 54.000 -0.092 0.000 0.828 15 D CB -0.527 40.245 40.800 -0.046 0.000 0.967 15 D HN 0.343 nan 8.370 nan 0.000 0.464 16 L N 0.827 121.994 121.223 -0.093 0.000 2.017 16 L HA -0.176 4.213 4.340 0.082 0.000 0.208 16 L C 2.040 178.803 176.870 -0.178 0.000 1.073 16 L CA 1.489 56.275 54.840 -0.091 0.000 0.745 16 L CB -0.146 41.968 42.059 0.093 0.000 0.894 16 L HN 0.024 nan 8.230 nan 0.000 0.432 17 K N -0.488 119.777 120.400 -0.224 0.000 2.026 17 K HA -0.182 4.187 4.320 0.082 0.000 0.208 17 K C 1.864 178.337 176.600 -0.211 0.000 1.048 17 K CA 1.235 57.371 56.287 -0.252 0.000 0.929 17 K CB -0.088 32.177 32.500 -0.391 0.000 0.713 17 K HN 0.338 nan 8.250 nan 0.000 0.439 18 E N 1.009 121.087 120.200 -0.203 0.000 2.085 18 E HA -0.162 4.237 4.350 0.082 0.000 0.194 18 E C 1.704 178.173 176.600 -0.219 0.000 0.994 18 E CA 0.959 57.256 56.400 -0.172 0.000 0.801 18 E CB -0.317 29.299 29.700 -0.139 0.000 0.743 18 E HN 0.303 nan 8.360 nan 0.000 0.453 19 N N 1.302 119.797 118.700 -0.342 0.000 2.289 19 N HA -0.156 4.633 4.740 0.082 0.000 0.184 19 N C 0.231 175.420 175.510 -0.535 0.000 1.016 19 N CA 0.306 52.999 53.050 -0.594 0.000 0.872 19 N CB -0.612 37.133 38.487 -1.236 0.000 0.973 19 N HN 0.317 nan 8.380 nan 0.000 0.433 20 N N 0.236 118.732 118.700 -0.340 0.000 2.678 20 N HA -0.246 4.543 4.740 0.082 0.000 0.268 20 N C -1.286 174.200 175.510 -0.040 0.000 1.010 20 N CA -0.053 52.910 53.050 -0.145 0.000 0.784 20 N CB -0.694 37.742 38.487 -0.083 0.000 0.905 20 N HN 0.167 nan 8.380 nan 0.000 0.552 21 Y N 1.067 121.380 120.300 0.020 0.000 2.496 21 Y HA 0.061 4.659 4.550 0.080 0.000 0.334 21 Y C 1.045 176.965 175.900 0.034 0.000 1.080 21 Y CA -0.388 57.728 58.100 0.026 0.000 1.355 21 Y CB 0.512 38.989 38.460 0.030 0.000 1.193 21 Y HN 0.084 nan 8.280 nan 0.000 0.523 22 K N 1.979 122.506 120.400 0.210 0.000 2.412 22 K HA 0.238 4.607 4.320 0.082 0.000 0.281 22 K C 0.996 177.663 176.600 0.112 0.000 1.027 22 K CA 0.958 57.321 56.287 0.125 0.000 0.989 22 K CB 0.001 32.558 32.500 0.094 0.000 0.935 22 K HN 0.992 nan 8.250 nan 0.000 0.475 23 G N 3.547 112.405 108.800 0.097 0.000 2.143 23 G HA2 -0.238 3.771 3.960 0.082 0.000 0.249 23 G HA3 -0.238 3.771 3.960 0.082 0.000 0.249 23 G C -0.097 174.864 174.900 0.103 0.000 0.981 23 G CA 0.310 45.463 45.100 0.088 0.000 0.665 23 G HN 0.597 nan 8.290 nan 0.000 0.528 24 I N 0.902 121.548 120.570 0.127 0.000 2.534 24 I HA 0.522 4.741 4.170 0.082 0.000 0.288 24 I C -0.439 175.766 176.117 0.147 0.000 1.077 24 I CA -0.528 60.856 61.300 0.140 0.000 1.051 24 I CB 2.505 40.605 38.000 0.166 0.000 1.234 24 I HN 0.033 nan 8.210 nan 0.000 0.425 25 T N 4.778 119.415 114.554 0.138 0.000 2.886 25 T HA 0.850 5.249 4.350 0.082 0.000 0.292 25 T C -0.887 173.918 174.700 0.175 0.000 1.012 25 T CA -0.759 61.432 62.100 0.152 0.000 0.982 25 T CB 1.947 70.890 68.868 0.125 0.000 1.018 25 T HN 0.634 nan 8.240 nan 0.000 0.451 26 A N 2.634 125.601 122.820 0.244 0.000 2.459 26 A HA 0.825 5.194 4.320 0.082 0.000 0.296 26 A C -1.169 176.671 177.584 0.427 0.000 1.039 26 A CA -0.845 51.380 52.037 0.314 0.000 0.698 26 A CB 1.714 20.864 19.000 0.251 0.000 1.261 26 A HN 0.567 nan 8.150 nan 0.000 0.405 27 K N 2.457 123.061 120.400 0.339 0.000 2.482 27 K HA 0.706 5.075 4.320 0.082 0.000 0.251 27 K C -3.210 173.165 176.600 -0.374 0.000 0.936 27 K CA -2.021 54.312 56.287 0.076 0.000 0.791 27 K CB 2.343 34.884 32.500 0.069 0.000 1.213 27 K HN 0.357 nan 8.250 nan 0.000 0.428 28 P HA 0.023 nan 4.420 nan 0.000 0.271 28 P C -0.461 176.448 177.300 -0.651 0.000 1.220 28 P CA -0.335 61.861 63.100 -1.507 0.000 0.768 28 P CB 1.042 31.911 31.700 -1.385 0.000 0.848 29 V N 2.595 122.202 119.914 -0.512 0.000 3.121 29 V HA 0.245 4.414 4.120 0.082 0.000 0.344 29 V C -0.217 175.759 176.094 -0.196 0.000 1.390 29 V CA 0.387 62.535 62.300 -0.253 0.000 1.177 29 V CB -0.580 31.151 31.823 -0.153 0.000 1.163 29 V HN 0.767 nan 8.190 nan 0.000 0.484 30 S N -2.195 113.360 115.700 -0.242 0.000 2.552 30 S HA 0.442 4.961 4.470 0.082 0.000 0.272 30 S C 0.185 174.714 174.600 -0.119 0.000 1.150 30 S CA -0.485 57.632 58.200 -0.138 0.000 0.849 30 S CB 1.681 64.828 63.200 -0.089 0.000 1.113 30 S HN -0.036 nan 8.310 nan 0.000 0.458 31 E N 0.988 121.156 120.200 -0.053 0.000 2.204 31 E HA -0.053 4.346 4.350 0.082 0.000 0.195 31 E C 1.087 177.713 176.600 0.044 0.000 0.990 31 E CA 1.320 57.714 56.400 -0.010 0.000 0.821 31 E CB -0.274 29.415 29.700 -0.018 0.000 0.750 31 E HN 0.694 nan 8.360 nan 0.000 0.477 32 D N -0.736 119.682 120.400 0.030 0.000 2.149 32 D HA -0.129 4.560 4.640 0.082 0.000 0.198 32 D C 0.766 177.177 176.300 0.184 0.000 0.990 32 D CA 0.944 55.002 54.000 0.095 0.000 0.839 32 D CB 0.064 40.909 40.800 0.076 0.000 0.948 32 D HN 0.134 nan 8.370 nan 0.000 0.460 33 M N -1.976 117.640 119.600 0.027 0.000 2.976 33 M HA -0.248 4.281 4.480 0.082 0.000 0.209 33 M C 0.453 176.799 176.300 0.076 0.000 0.579 33 M CA 0.321 55.570 55.300 -0.085 0.000 0.783 33 M CB -0.769 31.852 32.600 0.034 0.000 2.807 33 M HN 0.125 nan 8.290 nan 0.000 0.362 34 M N -0.752 118.910 119.600 0.104 0.000 2.486 34 M HA 0.146 4.675 4.480 0.082 0.000 0.264 34 M C 0.485 177.001 176.300 0.360 0.000 1.125 34 M CA 1.184 56.648 55.300 0.272 0.000 1.144 34 M CB 0.124 32.850 32.600 0.209 0.000 1.353 34 M HN 0.057 nan 8.290 nan 0.000 0.466 35 E N -0.116 120.135 120.200 0.084 0.000 2.151 35 E HA 0.316 4.715 4.350 0.082 0.000 0.275 35 E C -1.383 175.092 176.600 -0.208 0.000 0.936 35 E CA -0.040 56.406 56.400 0.077 0.000 0.777 35 E CB 1.063 30.776 29.700 0.021 0.000 1.108 35 E HN 0.067 nan 8.360 nan 0.000 0.401 36 W N 0.868 122.182 121.300 0.023 0.000 2.864 36 W HA 0.382 5.087 4.660 0.075 0.000 0.343 36 W C 0.151 176.652 176.519 -0.030 0.000 1.109 36 W CA -0.676 56.658 57.345 -0.018 0.000 1.192 36 W CB 1.341 30.802 29.460 0.002 0.000 1.426 36 W HN 0.251 nan 8.180 nan 0.000 0.529 37 E N 1.829 122.140 120.200 0.186 0.000 2.165 37 E HA 0.478 4.877 4.350 0.082 0.000 0.266 37 E C -1.004 175.683 176.600 0.144 0.000 0.889 37 E CA -0.815 55.652 56.400 0.112 0.000 0.756 37 E CB 2.001 31.732 29.700 0.051 0.000 1.131 37 E HN 0.328 nan 8.360 nan 0.000 0.411 38 V N 0.347 120.318 119.914 0.096 0.000 2.914 38 V HA 0.611 4.780 4.120 0.082 0.000 0.314 38 V C -0.844 175.284 176.094 0.056 0.000 1.084 38 V CA -0.680 61.673 62.300 0.088 0.000 0.963 38 V CB 2.198 34.059 31.823 0.062 0.000 1.025 38 V HN 0.608 nan 8.190 nan 0.000 0.432 39 E N 3.765 124.014 120.200 0.080 0.000 2.241 39 E HA 0.605 5.004 4.350 0.082 0.000 0.263 39 E C -1.457 175.207 176.600 0.106 0.000 0.882 39 E CA -0.491 55.961 56.400 0.087 0.000 0.769 39 E CB 2.483 32.233 29.700 0.083 0.000 1.185 39 E HN 0.756 nan 8.360 nan 0.000 0.415 40 I N 2.502 123.159 120.570 0.145 0.000 2.418 40 I HA 0.217 4.436 4.170 0.082 0.000 0.287 40 I C 0.177 176.392 176.117 0.162 0.000 1.008 40 I CA -0.662 60.747 61.300 0.182 0.000 1.104 40 I CB 1.677 39.823 38.000 0.243 0.000 1.264 40 I HN 0.325 nan 8.210 nan 0.000 0.438 41 E N 3.753 124.013 120.200 0.099 0.000 2.383 41 E HA 0.233 4.632 4.350 0.082 0.000 0.264 41 E C 0.491 177.115 176.600 0.039 0.000 1.050 41 E CA -0.369 56.049 56.400 0.031 0.000 0.896 41 E CB 0.893 30.622 29.700 0.048 0.000 0.982 41 E HN 0.774 nan 8.360 nan 0.000 0.424 42 G N 2.180 110.939 108.800 -0.067 0.000 2.353 42 G HA2 0.070 4.079 3.960 0.082 0.000 0.239 42 G HA3 0.070 4.079 3.960 0.082 0.000 0.239 42 G C -0.096 174.905 174.900 0.168 0.000 1.295 42 G CA -0.504 44.625 45.100 0.048 0.000 0.884 42 G HN 0.279 nan 8.290 nan 0.000 0.537 43 L N 0.947 122.317 121.223 0.245 0.000 2.483 43 L HA 0.094 4.483 4.340 0.082 0.000 0.277 43 L C 0.745 177.706 176.870 0.151 0.000 1.248 43 L CA 0.181 55.127 54.840 0.177 0.000 0.825 43 L CB 0.550 42.714 42.059 0.176 0.000 1.096 43 L HN 0.422 nan 8.230 nan 0.000 0.512 44 Q N 2.235 122.099 119.800 0.107 0.000 2.314 44 Q HA 0.150 4.539 4.340 0.082 0.000 0.258 44 Q C 0.077 176.131 176.000 0.090 0.000 0.954 44 Q CA 0.317 56.172 55.803 0.087 0.000 0.890 44 Q CB 0.264 29.040 28.738 0.062 0.000 1.210 44 Q HN 0.682 nan 8.270 nan 0.000 0.410 45 N N -0.604 118.145 118.700 0.081 0.000 2.754 45 N HA -0.183 4.606 4.740 0.082 0.000 0.248 45 N C -1.045 174.522 175.510 0.096 0.000 1.093 45 N CA 1.046 54.139 53.050 0.072 0.000 0.699 45 N CB -1.005 37.515 38.487 0.055 0.000 1.016 45 N HN 0.607 nan 8.380 nan 0.000 0.552 46 S N -2.726 113.058 115.700 0.139 0.000 2.634 46 S HA 0.631 5.150 4.470 0.082 0.000 0.296 46 S C 1.166 175.878 174.600 0.187 0.000 1.104 46 S CA -0.640 57.684 58.200 0.206 0.000 0.920 46 S CB 2.030 65.425 63.200 0.324 0.000 1.111 46 S HN -0.078 nan 8.310 nan 0.000 0.493 47 V N 0.179 120.185 119.914 0.152 0.000 2.453 47 V HA -0.134 4.035 4.120 0.082 0.000 0.252 47 V C 1.244 177.227 176.094 -0.184 0.000 1.068 47 V CA 1.636 63.855 62.300 -0.135 0.000 1.070 47 V CB -0.846 30.644 31.823 -0.554 0.000 0.664 47 V HN 0.859 nan 8.190 nan 0.000 0.461 48 W N 0.054 121.434 121.300 0.135 0.000 3.400 48 W HA 0.241 4.951 4.660 0.083 0.000 0.347 48 W C 0.743 177.268 176.519 0.009 0.000 1.218 48 W CA -0.545 56.848 57.345 0.081 0.000 1.837 48 W CB -0.249 29.267 29.460 0.093 0.000 1.067 48 W HN 0.363 nan 8.180 nan 0.000 0.701 49 Q N 0.349 120.254 119.800 0.175 0.000 2.255 49 Q HA 0.159 4.548 4.340 0.082 0.000 0.280 49 Q C 1.249 177.287 176.000 0.064 0.000 1.068 49 Q CA 1.375 57.244 55.803 0.110 0.000 0.911 49 Q CB 0.676 29.463 28.738 0.082 0.000 1.157 49 Q HN 0.484 nan 8.270 nan 0.000 0.380 50 G N 2.419 111.249 108.800 0.051 0.000 2.195 50 G HA2 -0.253 3.756 3.960 0.082 0.000 0.246 50 G HA3 -0.253 3.756 3.960 0.082 0.000 0.246 50 G C 0.086 174.996 174.900 0.018 0.000 0.984 50 G CA -0.163 44.955 45.100 0.030 0.000 0.633 50 G HN 0.479 nan 8.290 nan 0.000 0.525 51 L N 0.003 121.233 121.223 0.012 0.000 2.416 51 L HA 0.808 5.197 4.340 0.082 0.000 0.263 51 L C 0.276 177.066 176.870 -0.134 0.000 1.065 51 L CA -1.271 53.556 54.840 -0.023 0.000 0.798 51 L CB 1.824 43.910 42.059 0.045 0.000 1.267 51 L HN -0.040 nan 8.230 nan 0.000 0.467 52 V N 0.620 120.445 119.914 -0.148 0.000 2.569 52 V HA 0.319 4.488 4.120 0.082 0.000 0.301 52 V C -0.957 175.088 176.094 -0.083 0.000 1.044 52 V CA -0.542 61.672 62.300 -0.143 0.000 0.874 52 V CB 1.618 33.440 31.823 -0.002 0.000 1.002 52 V HN 0.317 nan 8.190 nan 0.000 0.424 53 F N 2.961 123.003 119.950 0.153 0.000 2.421 53 F HA 0.490 5.067 4.527 0.082 0.000 0.358 53 F C 0.764 176.565 175.800 0.002 0.000 1.115 53 F CA -0.375 57.718 58.000 0.154 0.000 1.160 53 F CB 0.750 39.788 39.000 0.063 0.000 1.123 53 F HN 0.435 nan 8.300 nan 0.000 0.508 54 Q N 4.837 124.749 119.800 0.186 0.000 2.368 54 Q HA 0.643 5.032 4.340 0.082 0.000 0.256 54 Q C -0.903 175.034 176.000 -0.105 0.000 0.980 54 Q CA -0.363 55.475 55.803 0.058 0.000 0.887 54 Q CB 1.549 30.352 28.738 0.108 0.000 1.221 54 Q HN 0.623 nan 8.270 nan 0.000 0.458 55 L N 0.769 121.890 121.223 -0.171 0.000 2.257 55 L HA 0.711 5.100 4.340 0.082 0.000 0.257 55 L C 0.002 176.807 176.870 -0.108 0.000 1.033 55 L CA -1.021 53.659 54.840 -0.267 0.000 0.835 55 L CB 2.192 44.001 42.059 -0.418 0.000 1.398 55 L HN 0.494 nan 8.230 nan 0.000 0.429 56 T N -1.601 112.892 114.554 -0.102 0.000 2.876 56 T HA 0.773 5.172 4.350 0.082 0.000 0.289 56 T C -0.725 173.945 174.700 -0.051 0.000 1.014 56 T CA -0.514 61.572 62.100 -0.023 0.000 0.986 56 T CB 1.469 70.334 68.868 -0.004 0.000 1.021 56 T HN 0.385 nan 8.240 nan 0.000 0.458 57 I N 2.850 123.427 120.570 0.011 0.000 2.410 57 I HA 0.292 4.511 4.170 0.082 0.000 0.286 57 I C -0.801 175.295 176.117 -0.035 0.000 1.009 57 I CA -0.886 60.339 61.300 -0.126 0.000 1.111 57 I CB 1.596 39.445 38.000 -0.251 0.000 1.262 57 I HN 0.836 nan 8.210 nan 0.000 0.443 58 H N 6.965 125.906 119.070 -0.216 0.000 2.581 58 H HA 0.493 5.100 4.556 0.085 0.000 0.308 58 H C -1.390 173.805 175.328 -0.222 0.000 1.040 58 H CA -0.340 55.645 56.048 -0.104 0.000 1.231 58 H CB 0.570 30.292 29.762 -0.068 0.000 1.396 58 H HN 0.262 nan 8.280 nan 0.000 0.467 59 F N 2.397 122.082 119.950 -0.441 0.000 2.370 59 F HA 0.377 4.955 4.527 0.086 0.000 0.319 59 F C 1.167 176.603 175.800 -0.607 0.000 1.129 59 F CA -0.009 57.719 58.000 -0.453 0.000 1.109 59 F CB 1.490 40.320 39.000 -0.283 0.000 1.262 59 F HN 0.606 nan 8.300 nan 0.000 0.534 60 T N -3.189 111.319 114.554 -0.076 0.000 2.926 60 T HA 0.287 4.686 4.350 0.082 0.000 0.289 60 T C 0.678 175.467 174.700 0.148 0.000 1.054 60 T CA -0.252 61.846 62.100 -0.004 0.000 1.015 60 T CB 1.340 70.215 68.868 0.012 0.000 1.167 60 T HN 0.563 nan 8.240 nan 0.000 0.526 61 S N -0.140 115.646 115.700 0.143 0.000 2.537 61 S HA -0.074 4.445 4.470 0.082 0.000 0.240 61 S C 1.026 175.738 174.600 0.187 0.000 0.981 61 S CA 0.395 58.693 58.200 0.164 0.000 0.948 61 S CB -0.526 62.752 63.200 0.129 0.000 0.759 61 S HN 0.741 nan 8.310 nan 0.000 0.531 62 E N 0.299 120.611 120.200 0.186 0.000 2.474 62 E HA 0.116 4.515 4.350 0.082 0.000 0.194 62 E C 0.102 176.866 176.600 0.273 0.000 1.041 62 E CA -0.338 56.192 56.400 0.218 0.000 0.874 62 E CB -0.478 29.313 29.700 0.152 0.000 0.914 62 E HN 0.730 nan 8.360 nan 0.000 0.498 63 Y N 3.502 123.885 120.300 0.138 0.000 3.059 63 Y HA -0.267 4.337 4.550 0.090 0.000 0.343 63 Y C 1.403 177.384 175.900 0.136 0.000 1.273 63 Y CA 1.026 59.215 58.100 0.149 0.000 1.572 63 Y CB 0.133 38.685 38.460 0.154 0.000 1.228 63 Y HN 0.239 nan 8.280 nan 0.000 0.610 64 N N 2.679 121.071 118.700 -0.513 0.000 2.943 64 N HA -0.300 4.489 4.740 0.082 0.000 0.185 64 N C 0.312 175.841 175.510 0.032 0.000 1.199 64 N CA 1.578 54.307 53.050 -0.534 0.000 1.072 64 N CB -1.649 36.261 38.487 -0.961 0.000 0.968 64 N HN 0.685 nan 8.380 nan 0.000 0.556 65 Y N 0.997 121.401 120.300 0.173 0.000 2.490 65 Y HA 0.621 5.188 4.550 0.028 0.000 0.285 65 Y C 1.349 177.329 175.900 0.133 0.000 1.117 65 Y CA 1.254 59.486 58.100 0.220 0.000 1.262 65 Y CB 0.426 38.947 38.460 0.102 0.000 1.043 65 Y HN 0.436 nan 8.280 nan 0.000 0.553 66 A N 0.515 123.346 122.820 0.019 0.000 2.475 66 A HA 0.602 4.971 4.320 0.082 0.000 0.301 66 A C -2.813 174.271 177.584 -0.834 0.000 1.059 66 A CA -1.811 49.975 52.037 -0.420 0.000 0.710 66 A CB 1.125 20.041 19.000 -0.139 0.000 1.288 66 A HN -0.185 nan 8.150 nan 0.000 0.408 67 P HA 0.316 nan 4.420 nan 0.000 0.275 67 P C -2.580 174.378 177.300 -0.570 0.000 1.228 67 P CA -0.879 61.464 63.100 -1.261 0.000 0.786 67 P CB 0.307 31.446 31.700 -0.934 0.000 0.927 68 P HA 0.117 nan 4.420 nan 0.000 0.275 68 P C -0.602 176.423 177.300 -0.458 0.000 1.266 68 P CA -0.203 62.490 63.100 -0.677 0.000 0.793 68 P CB 0.535 31.353 31.700 -1.470 0.000 1.074 69 V N 0.846 120.548 119.914 -0.353 0.000 2.370 69 V HA 0.202 4.371 4.120 0.082 0.000 0.283 69 V C 0.350 176.319 176.094 -0.209 0.000 1.023 69 V CA -0.567 61.614 62.300 -0.199 0.000 0.857 69 V CB 1.556 33.361 31.823 -0.031 0.000 0.985 69 V HN 0.223 nan 8.190 nan 0.000 0.443 70 V N 5.943 125.724 119.914 -0.222 0.000 2.435 70 V HA 0.566 4.734 4.120 0.082 0.000 0.290 70 V C -0.064 175.933 176.094 -0.161 0.000 1.030 70 V CA -0.723 61.447 62.300 -0.218 0.000 0.881 70 V CB 1.785 33.448 31.823 -0.266 0.000 0.983 70 V HN 0.851 nan 8.190 nan 0.000 0.445 71 K N 3.304 123.617 120.400 -0.146 0.000 2.469 71 K HA 0.544 4.913 4.320 0.082 0.000 0.254 71 K C -1.462 175.073 176.600 -0.108 0.000 0.939 71 K CA -0.643 55.598 56.287 -0.076 0.000 0.812 71 K CB 2.514 34.992 32.500 -0.037 0.000 1.301 71 K HN 0.418 nan 8.250 nan 0.000 0.433 72 F N 2.662 122.576 119.950 -0.059 0.000 2.438 72 F HA 0.164 4.741 4.527 0.083 0.000 0.356 72 F C 1.631 177.431 175.800 -0.001 0.000 1.099 72 F CA -0.042 57.944 58.000 -0.024 0.000 1.185 72 F CB 0.424 39.409 39.000 -0.025 0.000 1.115 72 F HN 0.530 nan 8.300 nan 0.000 0.526 73 I N 1.539 122.187 120.570 0.132 0.000 2.163 73 I HA -0.229 3.990 4.170 0.082 0.000 0.243 73 I C 0.749 176.949 176.117 0.139 0.000 1.085 73 I CA 1.402 62.764 61.300 0.104 0.000 1.347 73 I CB -0.237 37.810 38.000 0.079 0.000 1.044 73 I HN 0.450 nan 8.210 nan 0.000 0.408 74 T N 2.044 116.724 114.554 0.209 0.000 2.833 74 T HA 0.444 4.843 4.350 0.082 0.000 0.297 74 T C 0.038 174.839 174.700 0.168 0.000 1.015 74 T CA -0.518 61.683 62.100 0.169 0.000 0.963 74 T CB 1.202 70.168 68.868 0.163 0.000 0.955 74 T HN -0.037 nan 8.240 nan 0.000 0.449 75 I N 6.755 127.385 120.570 0.100 0.000 3.015 75 I HA -0.006 4.213 4.170 0.082 0.000 0.309 75 I C -1.382 174.705 176.117 -0.050 0.000 1.229 75 I CA -0.617 60.693 61.300 0.017 0.000 1.430 75 I CB 0.113 38.123 38.000 0.017 0.000 1.347 75 I HN 0.367 nan 8.210 nan 0.000 0.544 76 P HA 0.180 nan 4.420 nan 0.000 0.283 76 P C -0.956 176.237 177.300 -0.178 0.000 1.271 76 P CA -0.582 62.382 63.100 -0.226 0.000 0.841 76 P CB 1.040 32.499 31.700 -0.400 0.000 1.122 77 F N 2.489 122.173 119.950 -0.443 0.000 2.462 77 F HA 0.247 4.823 4.527 0.082 0.000 0.354 77 F C 0.047 175.852 175.800 0.008 0.000 1.192 77 F CA -0.027 57.743 58.000 -0.384 0.000 1.173 77 F CB -0.199 38.348 39.000 -0.755 0.000 1.402 77 F HN 0.306 nan 8.300 nan 0.000 0.595 78 H N 6.774 125.714 119.070 -0.217 0.000 2.865 78 H HA 0.299 4.904 4.556 0.082 0.000 0.362 78 H C -2.413 172.826 175.328 -0.148 0.000 1.114 78 H CA -2.033 53.992 56.048 -0.038 0.000 1.208 78 H CB 2.634 32.349 29.762 -0.077 0.000 1.727 78 H HN 0.214 nan 8.280 nan 0.000 0.534 79 P HA -0.057 nan 4.420 nan 0.000 0.218 79 P C 0.061 177.409 177.300 0.080 0.000 1.148 79 P CA 1.544 64.610 63.100 -0.057 0.000 0.822 79 P CB 0.394 32.014 31.700 -0.133 0.000 0.784 80 N N -2.073 116.811 118.700 0.308 0.000 2.205 80 N HA 0.106 4.895 4.740 0.082 0.000 0.201 80 N C -0.709 174.765 175.510 -0.060 0.000 1.128 80 N CA -0.185 52.909 53.050 0.072 0.000 0.867 80 N CB 0.585 39.091 38.487 0.032 0.000 0.996 80 N HN -0.101 nan 8.380 nan 0.000 0.503 81 V N 1.350 121.217 119.914 -0.078 0.000 2.383 81 V HA 0.066 4.235 4.120 0.082 0.000 0.275 81 V C 0.173 176.221 176.094 -0.077 0.000 1.036 81 V CA -0.948 61.253 62.300 -0.164 0.000 0.889 81 V CB 1.361 32.970 31.823 -0.356 0.000 0.985 81 V HN 0.229 nan 8.190 nan 0.000 0.459 82 D N 8.219 128.591 120.400 -0.047 0.000 2.426 82 D HA 0.007 4.696 4.640 0.082 0.000 0.261 82 D C -1.186 175.122 176.300 0.013 0.000 1.245 82 D CA -0.924 53.074 54.000 -0.004 0.000 0.917 82 D CB 1.674 42.481 40.800 0.012 0.000 1.123 82 D HN 0.333 nan 8.370 nan 0.000 0.508 83 P HA -0.161 nan 4.420 nan 0.000 0.225 83 P C 1.024 178.380 177.300 0.094 0.000 1.148 83 P CA 1.090 64.223 63.100 0.055 0.000 0.779 83 P CB 0.250 31.994 31.700 0.073 0.000 0.780 84 H N -0.563 118.510 119.070 0.006 0.000 2.476 84 H HA 0.118 4.722 4.556 0.081 0.000 0.292 84 H C 0.967 176.300 175.328 0.008 0.000 1.019 84 H CA 1.228 57.282 56.048 0.010 0.000 1.330 84 H CB 0.616 30.382 29.762 0.007 0.000 1.451 84 H HN 0.020 nan 8.280 nan 0.000 0.535 85 T N -1.223 113.359 114.554 0.046 0.000 3.037 85 T HA 0.133 4.532 4.350 0.082 0.000 0.251 85 T C 1.394 176.096 174.700 0.002 0.000 1.079 85 T CA 0.679 62.782 62.100 0.006 0.000 1.067 85 T CB 0.338 69.222 68.868 0.027 0.000 0.948 85 T HN 0.564 nan 8.240 nan 0.000 0.496 86 G N 1.779 110.588 108.800 0.015 0.000 2.175 86 G HA2 -0.307 3.702 3.960 0.082 0.000 0.265 86 G HA3 -0.307 3.702 3.960 0.082 0.000 0.265 86 G C 0.001 174.964 174.900 0.106 0.000 0.979 86 G CA 0.397 45.532 45.100 0.058 0.000 0.663 86 G HN 0.587 nan 8.290 nan 0.000 0.533 87 Q N 1.058 120.880 119.800 0.036 0.000 2.256 87 Q HA 0.495 4.884 4.340 0.082 0.000 0.254 87 Q C -2.241 173.744 176.000 -0.025 0.000 0.916 87 Q CA -2.222 53.585 55.803 0.006 0.000 0.932 87 Q CB 1.833 30.550 28.738 -0.035 0.000 1.207 87 Q HN 0.257 nan 8.270 nan 0.000 0.426 88 P HA 0.062 nan 4.420 nan 0.000 0.281 88 P C -0.836 176.363 177.300 -0.168 0.000 1.252 88 P CA -0.288 62.736 63.100 -0.126 0.000 0.778 88 P CB 0.659 32.273 31.700 -0.143 0.000 0.895 89 C N 6.015 125.224 119.300 -0.152 0.000 2.459 89 C HA 0.325 4.834 4.460 0.082 0.000 0.358 89 C C 0.686 175.572 174.990 -0.174 0.000 1.162 89 C CA -0.202 58.733 59.018 -0.139 0.000 1.559 89 C CB -2.035 25.651 27.740 -0.091 0.000 2.132 89 C HN 0.385 nan 8.230 nan 0.000 0.536 90 I N 3.497 123.919 120.570 -0.247 0.000 2.466 90 I HA 0.217 4.436 4.170 0.082 0.000 0.289 90 I C 0.740 176.668 176.117 -0.314 0.000 1.026 90 I CA -0.369 60.734 61.300 -0.328 0.000 1.078 90 I CB 1.446 39.088 38.000 -0.596 0.000 1.249 90 I HN 0.480 nan 8.210 nan 0.000 0.429 91 D N 4.668 124.973 120.400 -0.158 0.000 2.127 91 D HA -0.270 4.419 4.640 0.082 0.000 0.190 91 D C 1.784 178.072 176.300 -0.021 0.000 1.000 91 D CA 2.067 56.038 54.000 -0.049 0.000 0.839 91 D CB -0.212 40.624 40.800 0.061 0.000 0.955 91 D HN 0.681 nan 8.370 nan 0.000 0.446 92 F N -0.424 119.534 119.950 0.013 0.000 2.664 92 F HA 0.093 4.668 4.527 0.080 0.000 0.297 92 F C 1.401 177.226 175.800 0.041 0.000 1.164 92 F CA 0.523 58.545 58.000 0.037 0.000 1.472 92 F CB -0.431 38.490 39.000 -0.131 0.000 1.108 92 F HN -0.017 nan 8.300 nan 0.000 0.596 93 L N -0.328 120.614 121.223 -0.467 0.000 2.500 93 L HA 0.131 4.520 4.340 0.082 0.000 0.219 93 L C 1.245 177.976 176.870 -0.232 0.000 1.057 93 L CA 0.342 54.932 54.840 -0.417 0.000 0.854 93 L CB -0.154 41.527 42.059 -0.630 0.000 1.078 93 L HN 0.018 nan 8.230 nan 0.000 0.480 94 D N -1.266 119.028 120.400 -0.177 0.000 2.423 94 D HA 0.026 4.715 4.640 0.082 0.000 0.212 94 D C 0.495 176.769 176.300 -0.043 0.000 1.060 94 D CA 0.300 54.235 54.000 -0.108 0.000 0.872 94 D CB 0.316 41.052 40.800 -0.107 0.000 1.012 94 D HN 0.007 nan 8.370 nan 0.000 0.503 95 N N 1.394 120.092 118.700 -0.003 0.000 2.457 95 N HA 0.157 4.946 4.740 0.082 0.000 0.250 95 N C -2.001 173.569 175.510 0.100 0.000 0.982 95 N CA -1.923 51.153 53.050 0.043 0.000 0.941 95 N CB 2.329 40.849 38.487 0.055 0.000 1.120 95 N HN -0.284 nan 8.380 nan 0.000 0.505 96 P HA -0.128 nan 4.420 nan 0.000 0.216 96 P C 0.409 177.821 177.300 0.186 0.000 1.150 96 P CA 1.396 64.574 63.100 0.130 0.000 0.843 96 P CB 0.364 32.113 31.700 0.082 0.000 0.787 97 E N -0.774 119.508 120.200 0.137 0.000 2.338 97 E HA -0.142 4.257 4.350 0.082 0.000 0.197 97 E C 1.517 178.211 176.600 0.158 0.000 1.007 97 E CA 0.794 57.273 56.400 0.130 0.000 0.849 97 E CB -0.185 29.568 29.700 0.088 0.000 0.774 97 E HN 0.183 nan 8.360 nan 0.000 0.506 98 K N -0.087 120.433 120.400 0.199 0.000 2.356 98 K HA 0.032 4.401 4.320 0.082 0.000 0.195 98 K C 0.268 177.091 176.600 0.370 0.000 1.037 98 K CA -0.043 56.390 56.287 0.244 0.000 1.014 98 K CB 0.021 32.658 32.500 0.230 0.000 0.815 98 K HN 0.175 nan 8.250 nan 0.000 0.507 99 W N 2.032 123.440 121.300 0.180 0.000 2.148 99 W HA 0.064 4.765 4.660 0.069 0.000 0.347 99 W C -0.401 176.270 176.519 0.254 0.000 1.288 99 W CA 0.397 57.871 57.345 0.215 0.000 1.252 99 W CB 0.464 30.012 29.460 0.146 0.000 1.156 99 W HN -0.027 nan 8.180 nan 0.000 0.580 100 N N 2.189 120.419 118.700 -0.784 0.000 2.369 100 N HA 0.011 4.800 4.740 0.082 0.000 0.287 100 N C 0.595 175.494 175.510 -1.018 0.000 1.067 100 N CA 0.192 52.862 53.050 -0.633 0.000 0.888 100 N CB 1.764 40.013 38.487 -0.396 0.000 1.616 100 N HN 0.455 nan 8.380 nan 0.000 0.482 101 T N 0.051 114.249 114.554 -0.594 0.000 3.155 101 T HA 0.003 4.402 4.350 0.082 0.000 0.264 101 T C 0.771 175.254 174.700 -0.363 0.000 1.160 101 T CA 0.858 62.704 62.100 -0.423 0.000 1.075 101 T CB -0.184 68.526 68.868 -0.263 0.000 0.921 101 T HN 0.371 nan 8.240 nan 0.000 0.533 102 N N -0.081 118.367 118.700 -0.419 0.000 2.422 102 N HA 0.140 4.928 4.740 0.082 0.000 0.181 102 N C -0.667 174.619 175.510 -0.375 0.000 1.080 102 N CA 0.074 52.907 53.050 -0.361 0.000 0.893 102 N CB -0.242 38.008 38.487 -0.395 0.000 0.973 102 N HN 0.479 nan 8.380 nan 0.000 0.456 103 Y N 1.234 121.247 120.300 -0.478 0.000 2.637 103 Y HA 0.068 4.665 4.550 0.078 0.000 0.350 103 Y C 1.249 177.119 175.900 -0.050 0.000 1.069 103 Y CA -0.550 57.326 58.100 -0.374 0.000 1.397 103 Y CB -0.284 37.778 38.460 -0.664 0.000 1.163 103 Y HN -0.050 nan 8.280 nan 0.000 0.527 104 T N -0.254 114.385 114.554 0.143 0.000 2.923 104 T HA 0.210 4.609 4.350 0.082 0.000 0.281 104 T C 1.040 175.850 174.700 0.183 0.000 0.995 104 T CA -0.934 61.281 62.100 0.191 0.000 0.985 104 T CB 1.093 70.008 68.868 0.079 0.000 1.114 104 T HN 0.492 nan 8.240 nan 0.000 0.548 105 L N 1.277 122.551 121.223 0.085 0.000 2.051 105 L HA -0.116 4.273 4.340 0.082 0.000 0.214 105 L C 2.642 179.534 176.870 0.037 0.000 1.076 105 L CA 2.117 56.945 54.840 -0.020 0.000 0.758 105 L CB -1.317 40.585 42.059 -0.261 0.000 0.890 105 L HN 0.853 nan 8.230 nan 0.000 0.433 106 S N -1.146 114.601 115.700 0.078 0.000 2.356 106 S HA -0.180 4.339 4.470 0.082 0.000 0.223 106 S C 1.991 176.658 174.600 0.112 0.000 1.032 106 S CA 1.421 59.718 58.200 0.162 0.000 1.005 106 S CB -0.393 62.948 63.200 0.236 0.000 0.867 106 S HN 0.574 nan 8.310 nan 0.000 0.449 107 S N 1.708 117.456 115.700 0.080 0.000 2.353 107 S HA -0.058 4.461 4.470 0.082 0.000 0.222 107 S C 1.839 176.483 174.600 0.073 0.000 1.035 107 S CA 1.321 59.545 58.200 0.040 0.000 1.025 107 S CB -0.541 62.672 63.200 0.022 0.000 0.902 107 S HN 0.422 nan 8.310 nan 0.000 0.440 108 I N 1.423 122.073 120.570 0.133 0.000 2.194 108 I HA -0.227 3.992 4.170 0.082 0.000 0.246 108 I C 2.087 178.273 176.117 0.114 0.000 1.093 108 I CA 1.187 62.578 61.300 0.151 0.000 1.355 108 I CB -0.503 37.616 38.000 0.198 0.000 1.046 108 I HN 0.242 nan 8.210 nan 0.000 0.413 109 L N 0.073 121.336 121.223 0.067 0.000 2.027 109 L HA -0.180 4.209 4.340 0.082 0.000 0.206 109 L C 2.554 179.436 176.870 0.019 0.000 1.074 109 L CA 1.258 56.123 54.840 0.041 0.000 0.745 109 L CB -0.522 41.572 42.059 0.059 0.000 0.898 109 L HN 0.249 nan 8.230 nan 0.000 0.433 110 L N -0.287 120.923 121.223 -0.020 0.000 2.056 110 L HA -0.158 4.231 4.340 0.082 0.000 0.207 110 L C 2.930 179.789 176.870 -0.018 0.000 1.078 110 L CA 1.121 55.914 54.840 -0.078 0.000 0.749 110 L CB -0.853 41.100 42.059 -0.176 0.000 0.901 110 L HN 0.217 nan 8.230 nan 0.000 0.433 111 A N 0.138 122.971 122.820 0.022 0.000 1.883 111 A HA -0.206 4.163 4.320 0.082 0.000 0.217 111 A C 2.198 179.843 177.584 0.102 0.000 1.186 111 A CA 1.553 53.637 52.037 0.078 0.000 0.624 111 A CB -0.677 18.386 19.000 0.105 0.000 0.822 111 A HN 0.245 nan 8.150 nan 0.000 0.444 112 L N -0.164 121.117 121.223 0.097 0.000 2.013 112 L HA -0.261 4.128 4.340 0.082 0.000 0.212 112 L C 2.696 179.515 176.870 -0.085 0.000 1.073 112 L CA 2.458 57.288 54.840 -0.016 0.000 0.753 112 L CB -1.117 40.908 42.059 -0.057 0.000 0.890 112 L HN 0.667 nan 8.230 nan 0.000 0.432 113 Q N -0.875 118.917 119.800 -0.014 0.000 2.045 113 Q HA -0.218 4.171 4.340 0.082 0.000 0.206 113 Q C 2.136 178.158 176.000 0.035 0.000 0.991 113 Q CA 2.748 58.580 55.803 0.048 0.000 0.851 113 Q CB -0.091 28.688 28.738 0.068 0.000 0.911 113 Q HN 0.365 nan 8.270 nan 0.000 0.418 114 V N 0.786 120.712 119.914 0.019 0.000 2.295 114 V HA -0.302 3.867 4.120 0.082 0.000 0.246 114 V C 2.408 178.501 176.094 -0.000 0.000 1.049 114 V CA 2.075 64.390 62.300 0.025 0.000 1.024 114 V CB -0.586 31.250 31.823 0.022 0.000 0.648 114 V HN 0.457 nan 8.190 nan 0.000 0.447 115 M N -0.640 118.946 119.600 -0.022 0.000 2.086 115 M HA -0.146 4.383 4.480 0.082 0.000 0.261 115 M C 2.215 178.424 176.300 -0.151 0.000 1.067 115 M CA 1.928 57.197 55.300 -0.051 0.000 1.116 115 M CB -0.574 32.011 32.600 -0.025 0.000 1.348 115 M HN 0.242 nan 8.290 nan 0.000 0.407 116 L N -0.379 120.663 121.223 -0.302 0.000 2.456 116 L HA -0.111 4.278 4.340 0.082 0.000 0.224 116 L C 1.845 178.390 176.870 -0.543 0.000 1.148 116 L CA 0.567 55.054 54.840 -0.588 0.000 0.825 116 L CB -0.292 41.072 42.059 -1.158 0.000 0.937 116 L HN 0.221 nan 8.230 nan 0.000 0.450 117 S N -0.721 114.852 115.700 -0.211 0.000 2.556 117 S HA 0.162 4.681 4.470 0.082 0.000 0.216 117 S C 0.320 174.986 174.600 0.110 0.000 0.970 117 S CA -0.061 58.140 58.200 0.002 0.000 0.912 117 S CB 0.035 63.372 63.200 0.229 0.000 0.790 117 S HN 0.356 nan 8.310 nan 0.000 0.504 118 N N 2.286 120.995 118.700 0.015 0.000 2.722 118 N HA 0.270 5.059 4.740 0.082 0.000 0.242 118 N C -3.217 172.312 175.510 0.032 0.000 1.398 118 N CA -0.810 52.282 53.050 0.069 0.000 0.755 118 N CB 1.305 39.825 38.487 0.056 0.000 1.268 118 N HN 0.078 nan 8.380 nan 0.000 0.522 119 P HA -0.016 nan 4.420 nan 0.000 0.267 119 P C -0.015 177.291 177.300 0.010 0.000 1.201 119 P CA -0.070 63.046 63.100 0.028 0.000 0.775 119 P CB 0.969 32.654 31.700 -0.025 0.000 0.854 120 V N 4.464 124.383 119.914 0.007 0.000 2.258 120 V HA 0.061 4.230 4.120 0.082 0.000 0.258 120 V C 1.615 177.702 176.094 -0.013 0.000 1.121 120 V CA 0.110 62.409 62.300 -0.002 0.000 0.942 120 V CB -0.386 31.435 31.823 -0.004 0.000 1.170 120 V HN 0.549 nan 8.190 nan 0.000 0.487 121 L N 1.586 122.797 121.223 -0.021 0.000 2.261 121 L HA -0.181 4.208 4.340 0.082 0.000 0.216 121 L C 2.493 179.350 176.870 -0.022 0.000 1.114 121 L CA 1.193 56.014 54.840 -0.031 0.000 0.777 121 L CB -0.328 41.709 42.059 -0.037 0.000 0.910 121 L HN 0.682 nan 8.230 nan 0.000 0.440 122 E N 1.930 122.121 120.200 -0.014 0.000 2.103 122 E HA -0.322 4.077 4.350 0.082 0.000 0.229 122 E C 0.904 177.497 176.600 -0.012 0.000 1.061 122 E CA 2.077 58.471 56.400 -0.010 0.000 0.916 122 E CB -0.155 29.541 29.700 -0.006 0.000 0.806 122 E HN 0.537 nan 8.360 nan 0.000 0.489 123 N N -0.233 118.459 118.700 -0.013 0.000 2.725 123 N HA 0.234 5.022 4.740 0.082 0.000 0.248 123 N C -2.739 172.761 175.510 -0.016 0.000 1.402 123 N CA -1.305 51.737 53.050 -0.013 0.000 0.766 123 N CB 0.747 39.227 38.487 -0.010 0.000 1.223 123 N HN 0.100 nan 8.380 nan 0.000 0.515 124 P HA -0.016 nan 4.420 nan 0.000 0.272 124 P C 0.703 177.990 177.300 -0.021 0.000 1.223 124 P CA -0.234 62.852 63.100 -0.023 0.000 0.784 124 P CB 2.235 33.914 31.700 -0.035 0.000 0.923 125 V N 1.367 121.269 119.914 -0.021 0.000 2.788 125 V HA -0.002 4.166 4.120 0.082 0.000 0.251 125 V C 0.879 176.962 176.094 -0.019 0.000 1.068 125 V CA 1.163 63.452 62.300 -0.018 0.000 1.090 125 V CB -0.717 31.094 31.823 -0.019 0.000 0.710 125 V HN 0.624 nan 8.190 nan 0.000 0.467 126 N N 0.685 119.363 118.700 -0.035 0.000 2.621 126 N HA 0.253 5.042 4.740 0.082 0.000 0.237 126 N C 0.708 176.173 175.510 -0.075 0.000 0.997 126 N CA -0.102 52.913 53.050 -0.058 0.000 0.918 126 N CB 1.142 39.560 38.487 -0.114 0.000 1.122 126 N HN 0.315 nan 8.380 nan 0.000 0.510 127 L N 2.022 123.227 121.223 -0.031 0.000 1.994 127 L HA -0.156 4.233 4.340 0.082 0.000 0.208 127 L C 1.651 178.516 176.870 -0.008 0.000 1.071 127 L CA 1.286 56.115 54.840 -0.017 0.000 0.745 127 L CB -0.152 41.912 42.059 0.007 0.000 0.892 127 L HN 0.404 nan 8.230 nan 0.000 0.431 128 E N 0.430 120.649 120.200 0.032 0.000 2.077 128 E HA -0.185 4.214 4.350 0.082 0.000 0.193 128 E C 2.252 178.890 176.600 0.063 0.000 0.989 128 E CA 1.391 57.861 56.400 0.116 0.000 0.800 128 E CB -0.387 29.469 29.700 0.261 0.000 0.746 128 E HN 0.454 nan 8.360 nan 0.000 0.452 129 A N 1.007 123.650 122.820 -0.294 0.000 1.877 129 A HA -0.106 4.263 4.320 0.082 0.000 0.216 129 A C 2.376 179.853 177.584 -0.178 0.000 1.186 129 A CA 2.020 53.655 52.037 -0.670 0.000 0.620 129 A CB -0.968 17.409 19.000 -1.038 0.000 0.822 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.274 122.451 122.820 -0.158 0.000 1.858 130 A HA -0.182 4.187 4.320 0.082 0.000 0.216 130 A C 2.242 179.786 177.584 -0.066 0.000 1.190 130 A CA 1.945 53.909 52.037 -0.122 0.000 0.617 130 A CB -0.596 18.352 19.000 -0.086 0.000 0.827 130 A HN 0.569 nan 8.150 nan 0.000 0.443 131 R N -0.285 120.205 120.500 -0.017 0.000 2.112 131 R HA -0.159 4.230 4.340 0.082 0.000 0.242 131 R C 1.976 178.304 176.300 0.047 0.000 1.137 131 R CA 2.217 58.327 56.100 0.018 0.000 0.944 131 R CB -0.489 29.836 30.300 0.041 0.000 0.857 131 R HN 0.544 nan 8.270 nan 0.000 0.435 132 I N 0.723 121.363 120.570 0.116 0.000 2.361 132 I HA -0.257 3.962 4.170 0.082 0.000 0.251 132 I C 2.220 178.429 176.117 0.153 0.000 1.133 132 I CA 0.507 61.917 61.300 0.184 0.000 1.413 132 I CB -0.222 37.983 38.000 0.342 0.000 1.073 132 I HN 0.314 nan 8.210 nan 0.000 0.424 133 L N 0.549 121.795 121.223 0.038 0.000 2.027 133 L HA -0.134 4.255 4.340 0.082 0.000 0.206 133 L C 2.431 179.218 176.870 -0.139 0.000 1.074 133 L CA 1.790 56.479 54.840 -0.252 0.000 0.745 133 L CB -0.711 40.985 42.059 -0.605 0.000 0.898 133 L HN -0.037 nan 8.230 nan 0.000 0.433 134 V N -0.478 119.382 119.914 -0.090 0.000 2.220 134 V HA -0.255 3.914 4.120 0.082 0.000 0.250 134 V C 1.490 177.568 176.094 -0.027 0.000 1.056 134 V CA 1.608 63.875 62.300 -0.055 0.000 1.016 134 V CB -0.727 31.076 31.823 -0.034 0.000 0.639 134 V HN 0.288 nan 8.190 nan 0.000 0.446 135 K N 0.885 121.284 120.400 -0.002 0.000 2.248 135 K HA 0.170 4.539 4.320 0.082 0.000 0.281 135 K C -0.321 176.293 176.600 0.024 0.000 1.054 135 K CA -0.114 56.179 56.287 0.010 0.000 0.903 135 K CB 0.668 33.178 32.500 0.018 0.000 1.077 135 K HN 0.442 nan 8.250 nan 0.000 0.474 136 D N 2.951 123.361 120.400 0.017 0.000 3.187 136 D HA -0.139 4.550 4.640 0.082 0.000 0.244 136 D C 0.792 177.119 176.300 0.045 0.000 1.114 136 D CA 0.956 54.972 54.000 0.028 0.000 0.920 136 D CB -0.266 40.556 40.800 0.036 0.000 0.970 136 D HN 0.780 nan 8.370 nan 0.000 0.418 137 E N -0.265 119.945 120.200 0.018 0.000 2.409 137 E HA -0.126 4.273 4.350 0.082 0.000 0.198 137 E C 1.573 178.207 176.600 0.057 0.000 1.024 137 E CA 1.203 57.612 56.400 0.016 0.000 0.861 137 E CB 0.040 29.712 29.700 -0.047 0.000 0.788 137 E HN 0.230 nan 8.360 nan 0.000 0.521 138 S N 0.174 115.896 115.700 0.037 0.000 2.371 138 S HA -0.092 4.427 4.470 0.082 0.000 0.224 138 S C 1.826 176.445 174.600 0.030 0.000 1.029 138 S CA 0.756 58.970 58.200 0.024 0.000 0.978 138 S CB -0.244 62.964 63.200 0.012 0.000 0.833 138 S HN 0.405 nan 8.310 nan 0.000 0.466 139 L N 0.969 122.220 121.223 0.047 0.000 2.017 139 L HA 0.023 4.412 4.340 0.082 0.000 0.208 139 L C 1.996 178.891 176.870 0.043 0.000 1.073 139 L CA 2.193 57.056 54.840 0.038 0.000 0.745 139 L CB -1.465 40.624 42.059 0.051 0.000 0.894 139 L HN 0.496 nan 8.230 nan 0.000 0.432 140 Y N 0.679 120.975 120.300 -0.007 0.000 2.069 140 Y HA -0.346 4.252 4.550 0.081 0.000 0.278 140 Y C 2.809 178.682 175.900 -0.046 0.000 1.175 140 Y CA 2.441 60.541 58.100 -0.000 0.000 1.134 140 Y CB -0.286 38.130 38.460 -0.073 0.000 0.965 140 Y HN 0.173 nan 8.280 nan 0.000 0.498 141 R N -0.872 119.617 120.500 -0.017 0.000 2.091 141 R HA -0.179 4.210 4.340 0.082 0.000 0.238 141 R C 2.207 178.437 176.300 -0.117 0.000 1.136 141 R CA 2.010 58.046 56.100 -0.107 0.000 0.959 141 R CB -0.832 29.439 30.300 -0.049 0.000 0.856 141 R HN 0.359 nan 8.270 nan 0.000 0.437 142 T N 1.408 115.918 114.554 -0.074 0.000 2.699 142 T HA -0.140 4.259 4.350 0.082 0.000 0.268 142 T C 1.859 176.512 174.700 -0.078 0.000 1.036 142 T CA 1.325 63.387 62.100 -0.063 0.000 1.147 142 T CB -0.142 68.698 68.868 -0.045 0.000 0.862 142 T HN 0.195 nan 8.240 nan 0.000 0.446 143 I N 0.504 121.009 120.570 -0.109 0.000 2.252 143 I HA -0.129 4.090 4.170 0.082 0.000 0.245 143 I C 2.296 178.440 176.117 0.045 0.000 1.102 143 I CA 1.077 62.328 61.300 -0.081 0.000 1.385 143 I CB -0.442 37.462 38.000 -0.160 0.000 1.064 143 I HN 0.218 nan 8.210 nan 0.000 0.414 144 L N 0.395 121.558 121.223 -0.100 0.000 1.989 144 L HA -0.236 4.153 4.340 0.082 0.000 0.211 144 L C 2.920 179.834 176.870 0.073 0.000 1.071 144 L CA 1.411 56.240 54.840 -0.018 0.000 0.749 144 L CB -0.782 41.173 42.059 -0.173 0.000 0.890 144 L HN 0.262 nan 8.230 nan 0.000 0.431 145 R N -0.038 120.462 120.500 0.000 0.000 2.103 145 R HA -0.161 4.228 4.340 0.082 0.000 0.242 145 R C 2.135 178.437 176.300 0.003 0.000 1.142 145 R CA 1.170 57.273 56.100 0.005 0.000 0.960 145 R CB -0.977 29.310 30.300 -0.022 0.000 0.858 145 R HN 0.343 nan 8.270 nan 0.000 0.439 146 L N -0.126 121.079 121.223 -0.031 0.000 2.131 146 L HA -0.101 4.288 4.340 0.082 0.000 0.210 146 L C 2.035 178.804 176.870 -0.168 0.000 1.092 146 L CA 1.435 56.202 54.840 -0.121 0.000 0.759 146 L CB -0.687 41.252 42.059 -0.201 0.000 0.903 146 L HN 0.055 nan 8.230 nan 0.000 0.435 147 F N -0.462 119.445 119.950 -0.072 0.000 2.780 147 F HA -0.016 4.561 4.527 0.082 0.000 0.299 147 F C 1.253 177.054 175.800 0.001 0.000 1.146 147 F CA -0.098 57.879 58.000 -0.038 0.000 1.428 147 F CB -0.077 38.908 39.000 -0.025 0.000 1.115 147 F HN 0.166 nan 8.300 nan 0.000 0.583 148 N N 0.000 118.784 118.700 0.140 0.000 1.763 148 N HA 0.000 4.789 4.740 0.082 0.000 0.220 148 N CA 0.000 53.111 53.050 0.102 0.000 0.885 148 N CB 0.000 38.538 38.487 0.086 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667