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 3fo2_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLQW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI NRVEAEDLGV YYcFQGSHLP DATA SEQUENCE PTFGGGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.030 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 L N 3.314 124.503 121.223 -0.057 0.000 2.360 2 L HA 0.333 4.676 4.340 0.005 0.000 0.276 2 L C -0.636 176.184 176.870 -0.083 0.000 1.121 2 L CA -0.440 54.338 54.840 -0.105 0.000 0.845 2 L CB 0.587 42.524 42.059 -0.203 0.000 1.143 2 L HN 0.253 nan 8.230 nan 0.000 0.452 3 V N 6.181 126.059 119.914 -0.059 0.000 2.427 3 V HA 0.363 4.485 4.120 0.005 0.000 0.286 3 V C 0.292 176.367 176.094 -0.030 0.000 1.034 3 V CA -0.654 61.627 62.300 -0.032 0.000 0.893 3 V CB 1.558 33.377 31.823 -0.007 0.000 0.982 3 V HN 0.653 nan 8.190 nan 0.000 0.452 4 M N 3.652 123.239 119.600 -0.021 0.000 2.129 4 M HA 0.381 4.864 4.480 0.005 0.000 0.348 4 M C -0.162 176.163 176.300 0.042 0.000 1.116 4 M CA -0.087 55.210 55.300 -0.006 0.000 1.022 4 M CB 1.089 33.665 32.600 -0.041 0.000 1.599 4 M HN 0.550 nan 8.290 nan 0.000 0.449 5 T N 3.549 118.139 114.554 0.059 0.000 2.756 5 T HA 0.396 4.749 4.350 0.005 0.000 0.290 5 T C -0.091 174.672 174.700 0.106 0.000 0.985 5 T CA -0.477 61.669 62.100 0.076 0.000 0.955 5 T CB 1.284 70.191 68.868 0.065 0.000 0.930 5 T HN 0.504 nan 8.240 nan 0.000 0.451 6 Q N 2.455 122.327 119.800 0.119 0.000 2.322 6 Q HA 0.594 4.937 4.340 0.005 0.000 0.265 6 Q C -0.404 175.675 176.000 0.132 0.000 0.985 6 Q CA -0.622 55.275 55.803 0.157 0.000 0.849 6 Q CB 1.365 30.208 28.738 0.176 0.000 1.274 6 Q HN 0.848 nan 8.270 nan 0.000 0.449 7 T N 0.131 114.767 114.554 0.137 0.000 2.896 7 T HA 0.679 5.031 4.350 0.005 0.000 0.297 7 T C -2.749 172.007 174.700 0.093 0.000 1.108 7 T CA -1.857 60.303 62.100 0.099 0.000 1.004 7 T CB 1.869 70.784 68.868 0.078 0.000 1.159 7 T HN 0.306 nan 8.240 nan 0.000 0.499 8 P HA 0.335 nan 4.420 nan 0.000 0.275 8 P C 0.725 178.061 177.300 0.060 0.000 1.266 8 P CA -0.718 62.415 63.100 0.054 0.000 0.793 8 P CB 1.014 32.736 31.700 0.038 0.000 1.074 9 L N -0.491 120.765 121.223 0.054 0.000 2.109 9 L HA -0.024 4.318 4.340 0.005 0.000 0.207 9 L C 1.278 178.178 176.870 0.050 0.000 1.086 9 L CA 1.373 56.245 54.840 0.052 0.000 0.760 9 L CB -0.565 41.523 42.059 0.048 0.000 0.910 9 L HN 0.477 nan 8.230 nan 0.000 0.437 10 S N -0.647 115.083 115.700 0.050 0.000 2.540 10 S HA 0.625 5.097 4.470 0.005 0.000 0.275 10 S C -0.997 173.632 174.600 0.048 0.000 1.123 10 S CA -0.719 57.514 58.200 0.055 0.000 0.907 10 S CB 2.616 65.850 63.200 0.058 0.000 1.081 10 S HN -0.027 nan 8.310 nan 0.000 0.476 11 L N 2.314 123.568 121.223 0.051 0.000 2.490 11 L HA 0.575 4.918 4.340 0.005 0.000 0.256 11 L C -3.046 173.850 176.870 0.043 0.000 1.089 11 L CA -1.982 52.877 54.840 0.032 0.000 0.916 11 L CB 1.082 43.144 42.059 0.005 0.000 1.188 11 L HN 0.438 nan 8.230 nan 0.000 0.476 12 P HA 0.297 nan 4.420 nan 0.000 0.276 12 P C -1.111 176.212 177.300 0.038 0.000 1.235 12 P CA -0.024 63.116 63.100 0.067 0.000 0.772 12 P CB 1.558 33.308 31.700 0.084 0.000 0.871 13 V N 2.903 122.834 119.914 0.028 0.000 2.808 13 V HA 0.397 4.520 4.120 0.005 0.000 0.308 13 V C -0.331 175.757 176.094 -0.009 0.000 1.099 13 V CA -0.531 61.768 62.300 -0.002 0.000 0.920 13 V CB 2.246 34.050 31.823 -0.032 0.000 1.014 13 V HN 0.458 nan 8.190 nan 0.000 0.425 14 S N 5.685 121.376 115.700 -0.016 0.000 2.573 14 S HA 0.422 4.895 4.470 0.005 0.000 0.277 14 S C 0.019 174.589 174.600 -0.051 0.000 1.346 14 S CA -0.298 57.883 58.200 -0.032 0.000 1.034 14 S CB 0.533 63.718 63.200 -0.024 0.000 0.879 14 S HN 0.704 nan 8.310 nan 0.000 0.528 15 L N 2.302 123.485 121.223 -0.066 0.000 2.559 15 L HA 0.226 4.568 4.340 0.005 0.000 0.274 15 L C 1.551 178.387 176.870 -0.057 0.000 1.205 15 L CA 0.715 55.515 54.840 -0.066 0.000 0.907 15 L CB -0.305 41.709 42.059 -0.075 0.000 1.153 15 L HN 1.077 nan 8.230 nan 0.000 0.490 16 G N 1.795 110.559 108.800 -0.060 0.000 2.199 16 G HA2 -0.241 3.722 3.960 0.005 0.000 0.254 16 G HA3 -0.241 3.722 3.960 0.005 0.000 0.254 16 G C 0.137 174.999 174.900 -0.063 0.000 0.982 16 G CA -0.005 45.059 45.100 -0.059 0.000 0.632 16 G HN 0.605 nan 8.290 nan 0.000 0.529 17 D N 0.087 120.449 120.400 -0.063 0.000 2.411 17 D HA 0.471 5.114 4.640 0.005 0.000 0.251 17 D C 0.638 176.884 176.300 -0.090 0.000 1.201 17 D CA -0.113 53.848 54.000 -0.066 0.000 0.996 17 D CB 0.427 41.196 40.800 -0.052 0.000 1.101 17 D HN 0.377 nan 8.370 nan 0.000 0.504 18 Q N -0.079 119.667 119.800 -0.090 0.000 2.256 18 Q HA 0.551 4.894 4.340 0.005 0.000 0.254 18 Q C -1.399 174.531 176.000 -0.118 0.000 0.916 18 Q CA -0.734 55.000 55.803 -0.115 0.000 0.932 18 Q CB 1.082 29.760 28.738 -0.101 0.000 1.207 18 Q HN 0.473 nan 8.270 nan 0.000 0.426 19 A N 2.861 125.586 122.820 -0.160 0.000 2.324 19 A HA 0.636 4.959 4.320 0.005 0.000 0.330 19 A C -0.950 176.520 177.584 -0.190 0.000 1.165 19 A CA -0.509 51.428 52.037 -0.167 0.000 0.813 19 A CB 1.926 20.801 19.000 -0.208 0.000 1.197 19 A HN 0.576 nan 8.150 nan 0.000 0.484 20 S N 1.676 117.281 115.700 -0.158 0.000 2.672 20 S HA 0.637 5.110 4.470 0.005 0.000 0.291 20 S C -0.978 173.543 174.600 -0.132 0.000 1.145 20 S CA -0.458 57.650 58.200 -0.153 0.000 1.013 20 S CB 0.128 63.269 63.200 -0.098 0.000 1.017 20 S HN 0.531 nan 8.310 nan 0.000 0.487 21 I N 3.304 123.765 120.570 -0.182 0.000 2.493 21 I HA 0.495 4.668 4.170 0.005 0.000 0.298 21 I C 0.103 176.248 176.117 0.046 0.000 0.998 21 I CA -0.672 60.573 61.300 -0.092 0.000 1.137 21 I CB 2.152 40.044 38.000 -0.180 0.000 1.310 21 I HN 0.578 nan 8.210 nan 0.000 0.445 22 S N 5.102 120.911 115.700 0.181 0.000 2.503 22 S HA 0.576 5.048 4.470 0.005 0.000 0.301 22 S C -1.080 173.747 174.600 0.378 0.000 1.087 22 S CA -0.476 57.878 58.200 0.256 0.000 1.042 22 S CB 1.617 64.904 63.200 0.146 0.000 1.043 22 S HN 0.785 nan 8.310 nan 0.000 0.489 23 c N 5.830 124.692 118.600 0.436 0.000 2.397 23 c HA 0.696 5.269 4.570 0.005 0.000 0.325 23 c C -0.712 173.562 174.090 0.308 0.000 1.201 23 c CA -0.520 55.998 56.329 0.315 0.000 1.377 23 c CB 0.069 42.674 42.510 0.159 0.000 2.038 23 c HN 1.051 nan 8.230 nan 0.000 0.457 24 R N 3.854 124.474 120.500 0.200 0.000 2.562 24 R HA 0.625 4.968 4.340 0.005 0.000 0.298 24 R C -0.188 176.188 176.300 0.128 0.000 0.961 24 R CA -0.192 56.008 56.100 0.168 0.000 0.881 24 R CB 2.201 32.559 30.300 0.097 0.000 1.159 24 R HN 0.862 nan 8.270 nan 0.000 0.450 25 S N 0.031 115.816 115.700 0.142 0.000 2.617 25 S HA 0.109 4.582 4.470 0.005 0.000 0.283 25 S C 1.125 175.737 174.600 0.020 0.000 1.189 25 S CA -0.737 57.499 58.200 0.060 0.000 1.036 25 S CB 1.799 65.040 63.200 0.068 0.000 1.014 25 S HN 0.682 nan 8.310 nan 0.000 0.522 26 S N 1.107 116.794 115.700 -0.020 0.000 2.453 26 S HA 0.043 4.516 4.470 0.005 0.000 0.231 26 S C 0.417 174.997 174.600 -0.033 0.000 1.005 26 S CA 0.174 58.360 58.200 -0.022 0.000 0.949 26 S CB -0.511 62.672 63.200 -0.028 0.000 0.774 26 S HN 0.815 nan 8.310 nan 0.000 0.510 27 Q N 0.129 119.892 119.800 -0.063 0.000 2.615 27 Q HA 0.530 4.873 4.340 0.005 0.000 0.298 27 Q C -1.060 174.910 176.000 -0.050 0.000 1.023 27 Q CA -0.702 55.066 55.803 -0.059 0.000 0.768 27 Q CB 1.670 30.348 28.738 -0.100 0.000 1.500 27 Q HN 0.158 nan 8.270 nan 0.000 0.441 28 S N 0.728 116.427 115.700 -0.000 0.000 2.549 28 S HA 0.127 4.600 4.470 0.005 0.000 0.286 28 S C 0.596 175.231 174.600 0.058 0.000 1.314 28 S CA -0.228 58.006 58.200 0.057 0.000 1.062 28 S CB 0.015 63.264 63.200 0.081 0.000 0.865 28 S HN 0.556 nan 8.310 nan 0.000 0.498 29 I N 2.812 123.461 120.570 0.133 0.000 3.889 29 I HA 0.381 4.554 4.170 0.005 0.000 0.332 29 I C -0.523 175.753 176.117 0.265 0.000 1.493 29 I CA -0.665 60.736 61.300 0.168 0.000 1.158 29 I CB 0.244 38.280 38.000 0.061 0.000 1.117 29 I HN 0.194 nan 8.210 nan 0.000 0.411 30 V N 3.139 123.196 119.914 0.238 0.000 2.439 30 V HA 0.085 4.208 4.120 0.005 0.000 0.271 30 V C 0.815 177.044 176.094 0.225 0.000 1.040 30 V CA -0.135 62.289 62.300 0.207 0.000 1.002 30 V CB -0.264 31.644 31.823 0.142 0.000 1.000 30 V HN 0.401 nan 8.190 nan 0.000 0.477 31 H N 3.986 123.164 119.070 0.180 0.000 2.757 31 H HA 0.036 4.594 4.556 0.005 0.000 0.370 31 H C 1.435 176.819 175.328 0.093 0.000 1.172 31 H CA 0.679 56.818 56.048 0.152 0.000 1.426 31 H CB 1.390 31.319 29.762 0.279 0.000 1.438 31 H HN 0.765 nan 8.280 nan 0.000 0.612 32 S N 1.914 117.489 115.700 -0.208 0.000 2.507 32 S HA -0.187 4.286 4.470 0.005 0.000 0.235 32 S C 1.201 175.905 174.600 0.174 0.000 0.988 32 S CA 0.844 59.027 58.200 -0.028 0.000 0.944 32 S CB -0.234 62.878 63.200 -0.147 0.000 0.762 32 S HN 0.761 nan 8.310 nan 0.000 0.526 33 N N 1.078 120.058 118.700 0.465 0.000 2.336 33 N HA 0.253 4.996 4.740 0.005 0.000 0.189 33 N C 1.212 176.828 175.510 0.176 0.000 1.113 33 N CA 0.654 53.871 53.050 0.279 0.000 0.858 33 N CB -0.336 38.294 38.487 0.238 0.000 0.970 33 N HN 0.496 nan 8.380 nan 0.000 0.471 34 G N -0.680 108.227 108.800 0.179 0.000 2.241 34 G HA2 -0.286 3.677 3.960 0.005 0.000 0.244 34 G HA3 -0.286 3.677 3.960 0.005 0.000 0.244 34 G C -0.170 174.770 174.900 0.067 0.000 0.998 34 G CA -0.048 45.114 45.100 0.103 0.000 0.621 34 G HN 0.472 nan 8.290 nan 0.000 0.519 35 N N 0.877 119.602 118.700 0.041 0.000 2.503 35 N HA 0.531 5.273 4.740 0.005 0.000 0.267 35 N C -0.335 175.114 175.510 -0.102 0.000 1.214 35 N CA 0.605 53.556 53.050 -0.166 0.000 0.959 35 N CB 1.011 39.170 38.487 -0.545 0.000 1.142 35 N HN 0.147 nan 8.380 nan 0.000 0.455 36 T N 2.171 116.617 114.554 -0.181 0.000 2.864 36 T HA 0.252 4.605 4.350 0.005 0.000 0.310 36 T C -0.443 174.173 174.700 -0.140 0.000 1.040 36 T CA -0.314 61.779 62.100 -0.011 0.000 0.977 36 T CB -0.159 68.774 68.868 0.109 0.000 0.976 36 T HN 0.245 nan 8.240 nan 0.000 0.459 37 Y N 3.379 123.702 120.300 0.038 0.000 2.667 37 Y HA 0.428 4.981 4.550 0.005 0.000 0.340 37 Y C 0.115 175.980 175.900 -0.059 0.000 1.303 37 Y CA -0.823 57.289 58.100 0.019 0.000 1.769 37 Y CB -0.057 38.425 38.460 0.037 0.000 1.804 37 Y HN 0.437 nan 8.280 nan 0.000 0.451 38 L N 2.443 123.629 121.223 -0.061 0.000 2.307 38 L HA 0.502 4.845 4.340 0.005 0.000 0.284 38 L C -0.856 175.942 176.870 -0.120 0.000 1.023 38 L CA -0.332 54.361 54.840 -0.244 0.000 0.810 38 L CB 1.327 42.987 42.059 -0.665 0.000 1.231 38 L HN 0.395 nan 8.230 nan 0.000 0.423 39 Q N 3.203 122.937 119.800 -0.110 0.000 2.433 39 Q HA 0.522 4.865 4.340 0.005 0.000 0.279 39 Q C -1.898 173.970 176.000 -0.219 0.000 1.105 39 Q CA -0.322 55.450 55.803 -0.052 0.000 0.815 39 Q CB 2.214 30.996 28.738 0.073 0.000 1.403 39 Q HN 0.578 nan 8.270 nan 0.000 0.435 40 W N 0.917 122.183 121.300 -0.056 0.000 2.656 40 W HA 0.534 5.197 4.660 0.004 0.000 0.327 40 W C -1.135 175.273 176.519 -0.185 0.000 1.041 40 W CA -0.338 57.044 57.345 0.062 0.000 1.229 40 W CB 1.132 30.660 29.460 0.114 0.000 1.397 40 W HN 0.524 nan 8.180 nan 0.000 0.479 41 Y N 2.751 123.299 120.300 0.412 0.000 2.509 41 Y HA 0.666 5.218 4.550 0.005 0.000 0.341 41 Y C -0.452 175.573 175.900 0.209 0.000 1.038 41 Y CA -1.368 56.881 58.100 0.248 0.000 1.089 41 Y CB 1.722 40.309 38.460 0.211 0.000 1.241 41 Y HN 0.168 nan 8.280 nan 0.000 0.468 42 L N 2.649 123.956 121.223 0.140 0.000 2.356 42 L HA 0.483 4.826 4.340 0.005 0.000 0.277 42 L C -1.044 175.801 176.870 -0.041 0.000 0.996 42 L CA -0.585 54.153 54.840 -0.169 0.000 0.822 42 L CB 1.852 43.678 42.059 -0.388 0.000 1.256 42 L HN 0.711 nan 8.230 nan 0.000 0.413 43 Q N 4.651 124.435 119.800 -0.026 0.000 2.394 43 Q HA 0.394 4.737 4.340 0.005 0.000 0.259 43 Q C -0.987 174.996 176.000 -0.029 0.000 1.021 43 Q CA -0.575 55.239 55.803 0.017 0.000 0.805 43 Q CB 0.879 29.686 28.738 0.115 0.000 1.226 43 Q HN 0.641 nan 8.270 nan 0.000 0.476 44 K N 3.755 124.134 120.400 -0.035 0.000 2.126 44 K HA 0.355 4.678 4.320 0.005 0.000 0.257 44 K C -2.412 174.186 176.600 -0.003 0.000 1.007 44 K CA -1.820 54.453 56.287 -0.024 0.000 0.928 44 K CB 0.372 32.860 32.500 -0.019 0.000 1.013 44 K HN 0.431 nan 8.250 nan 0.000 0.473 45 P HA -0.068 nan 4.420 nan 0.000 0.262 45 P C 0.261 177.564 177.300 0.006 0.000 1.182 45 P CA 0.836 63.943 63.100 0.012 0.000 0.761 45 P CB 0.326 32.034 31.700 0.013 0.000 0.795 46 G N 1.628 110.432 108.800 0.006 0.000 2.225 46 G HA2 -0.271 3.692 3.960 0.005 0.000 0.267 46 G HA3 -0.271 3.692 3.960 0.005 0.000 0.267 46 G C -0.073 174.824 174.900 -0.006 0.000 1.024 46 G CA -0.022 45.078 45.100 0.000 0.000 0.784 46 G HN 0.598 nan 8.290 nan 0.000 0.507 47 Q N -0.806 118.990 119.800 -0.008 0.000 2.484 47 Q HA 0.606 4.949 4.340 0.005 0.000 0.285 47 Q C -0.235 175.752 176.000 -0.023 0.000 1.097 47 Q CA -0.731 55.064 55.803 -0.013 0.000 0.802 47 Q CB 1.836 30.568 28.738 -0.010 0.000 1.444 47 Q HN 0.214 nan 8.270 nan 0.000 0.429 48 S N 1.906 117.589 115.700 -0.028 0.000 2.592 48 S HA 0.312 4.785 4.470 0.005 0.000 0.271 48 S C -2.258 172.322 174.600 -0.034 0.000 1.326 48 S CA -0.877 57.297 58.200 -0.044 0.000 1.024 48 S CB 0.245 63.418 63.200 -0.045 0.000 0.921 48 S HN 0.329 nan 8.310 nan 0.000 0.527 49 P HA 0.179 nan 4.420 nan 0.000 0.269 49 P C -0.719 176.612 177.300 0.051 0.000 1.215 49 P CA -0.261 62.836 63.100 -0.005 0.000 0.780 49 P CB 0.309 31.953 31.700 -0.093 0.000 0.898 50 K N 1.622 122.094 120.400 0.120 0.000 2.464 50 K HA 0.524 4.847 4.320 0.005 0.000 0.253 50 K C -1.363 175.288 176.600 0.085 0.000 0.933 50 K CA -1.136 55.205 56.287 0.091 0.000 0.801 50 K CB 1.298 33.812 32.500 0.023 0.000 1.271 50 K HN 0.171 nan 8.250 nan 0.000 0.430 51 L N 4.391 125.559 121.223 -0.092 0.000 2.360 51 L HA 0.191 4.534 4.340 0.005 0.000 0.276 51 L C -0.035 176.693 176.870 -0.238 0.000 1.121 51 L CA 0.150 54.728 54.840 -0.436 0.000 0.845 51 L CB 0.381 42.035 42.059 -0.675 0.000 1.143 51 L HN 0.943 nan 8.230 nan 0.000 0.452 52 L N 4.953 126.056 121.223 -0.201 0.000 2.435 52 L HA 0.324 4.666 4.340 0.005 0.000 0.195 52 L C -0.063 176.843 176.870 0.060 0.000 1.072 52 L CA 0.018 54.820 54.840 -0.063 0.000 0.833 52 L CB 0.176 42.182 42.059 -0.089 0.000 1.081 52 L HN 0.429 nan 8.230 nan 0.000 0.485 53 I N -0.278 120.342 120.570 0.082 0.000 2.647 53 I HA 0.300 4.473 4.170 0.005 0.000 0.295 53 I C -1.113 175.091 176.117 0.145 0.000 1.078 53 I CA -0.640 60.745 61.300 0.141 0.000 1.048 53 I CB 1.815 39.980 38.000 0.276 0.000 1.239 53 I HN 0.034 nan 8.210 nan 0.000 0.421 54 Y N 1.891 122.232 120.300 0.069 0.000 2.576 54 Y HA 0.585 5.138 4.550 0.004 0.000 0.346 54 Y C 0.222 176.154 175.900 0.053 0.000 1.018 54 Y CA -1.599 56.525 58.100 0.041 0.000 1.050 54 Y CB 1.224 39.710 38.460 0.044 0.000 1.280 54 Y HN 0.572 nan 8.280 nan 0.000 0.474 55 K N 2.271 122.753 120.400 0.136 0.000 3.148 55 K HA -0.236 4.087 4.320 0.005 0.000 0.267 55 K C 0.222 176.802 176.600 -0.034 0.000 0.996 55 K CA 0.920 57.204 56.287 -0.005 0.000 0.737 55 K CB -1.381 31.122 32.500 0.006 0.000 1.308 55 K HN 0.867 nan 8.250 nan 0.000 0.470 56 V N -3.656 116.269 119.914 0.017 0.000 0.481 56 V HA -0.467 3.656 4.120 0.005 0.000 0.092 56 V C 1.223 177.404 176.094 0.146 0.000 2.400 56 V CA 2.591 64.965 62.300 0.124 0.000 3.646 56 V CB -1.414 30.529 31.823 0.199 0.000 0.927 56 V HN 0.809 nan 8.190 nan 0.000 0.973 57 S N -1.528 114.184 115.700 0.020 0.000 2.733 57 S HA 0.273 4.746 4.470 0.005 0.000 0.247 57 S C 0.165 174.701 174.600 -0.106 0.000 1.043 57 S CA 0.007 58.207 58.200 -0.000 0.000 1.066 57 S CB 0.198 63.405 63.200 0.011 0.000 1.045 57 S HN 0.688 nan 8.310 nan 0.000 0.586 58 N N 2.606 121.127 118.700 -0.298 0.000 2.434 58 N HA 0.283 5.026 4.740 0.005 0.000 0.272 58 N C -0.730 174.545 175.510 -0.392 0.000 1.040 58 N CA -0.266 52.483 53.050 -0.501 0.000 0.956 58 N CB 1.063 38.889 38.487 -1.102 0.000 1.108 58 N HN 0.282 nan 8.380 nan 0.000 0.481 59 R N 1.468 121.892 120.500 -0.128 0.000 2.389 59 R HA 0.160 4.503 4.340 0.005 0.000 0.295 59 R C 0.074 176.502 176.300 0.213 0.000 1.075 59 R CA -0.392 55.735 56.100 0.045 0.000 1.005 59 R CB 0.496 30.829 30.300 0.056 0.000 0.987 59 R HN 0.417 nan 8.270 nan 0.000 0.452 60 F N 1.788 121.830 119.950 0.153 0.000 2.496 60 F HA -0.031 4.499 4.527 0.005 0.000 0.344 60 F C 0.745 176.602 175.800 0.094 0.000 1.155 60 F CA -0.108 58.010 58.000 0.195 0.000 1.302 60 F CB 0.729 39.796 39.000 0.111 0.000 1.159 60 F HN 0.513 nan 8.300 nan 0.000 0.595 61 S N 2.643 117.925 115.700 -0.697 0.000 2.549 61 S HA 0.413 4.886 4.470 0.005 0.000 0.286 61 S C 0.919 175.398 174.600 -0.201 0.000 1.314 61 S CA -0.068 57.885 58.200 -0.413 0.000 1.062 61 S CB 0.537 63.437 63.200 -0.500 0.000 0.865 61 S HN 1.799 nan 8.310 nan 0.000 0.498 62 G N 1.424 110.176 108.800 -0.080 0.000 2.217 62 G HA2 -0.249 3.714 3.960 0.005 0.000 0.246 62 G HA3 -0.249 3.714 3.960 0.005 0.000 0.246 62 G C 0.069 174.983 174.900 0.022 0.000 0.990 62 G CA -0.105 44.986 45.100 -0.015 0.000 0.627 62 G HN 1.257 nan 8.290 nan 0.000 0.522 63 V N 3.481 123.414 119.914 0.031 0.000 2.470 63 V HA 0.380 4.502 4.120 0.005 0.000 0.276 63 V C -1.145 175.011 176.094 0.103 0.000 1.040 63 V CA -0.953 61.364 62.300 0.029 0.000 1.008 63 V CB 0.971 32.800 31.823 0.009 0.000 0.990 63 V HN 0.213 nan 8.190 nan 0.000 0.477 64 P HA 0.121 nan 4.420 nan 0.000 0.269 64 P C 0.415 177.851 177.300 0.228 0.000 1.215 64 P CA -0.264 62.960 63.100 0.206 0.000 0.780 64 P CB 0.581 32.431 31.700 0.250 0.000 0.898 65 D N 0.887 121.358 120.400 0.118 0.000 2.354 65 D HA -0.130 4.513 4.640 0.005 0.000 0.216 65 D C 1.644 177.968 176.300 0.041 0.000 0.970 65 D CA 0.944 54.988 54.000 0.073 0.000 0.905 65 D CB -0.080 40.739 40.800 0.032 0.000 0.903 65 D HN 0.362 nan 8.370 nan 0.000 0.508 66 R N -0.649 119.859 120.500 0.014 0.000 2.148 66 R HA -0.017 4.326 4.340 0.005 0.000 0.227 66 R C 0.324 176.460 176.300 -0.273 0.000 1.103 66 R CA 0.344 56.348 56.100 -0.160 0.000 0.983 66 R CB -0.068 30.075 30.300 -0.262 0.000 0.874 66 R HN 0.140 nan 8.270 nan 0.000 0.451 67 F N 1.070 121.001 119.950 -0.030 0.000 2.411 67 F HA 0.167 4.697 4.527 0.004 0.000 0.350 67 F C 0.494 176.258 175.800 -0.060 0.000 1.114 67 F CA -0.524 57.444 58.000 -0.053 0.000 1.135 67 F CB 1.424 40.417 39.000 -0.012 0.000 1.120 67 F HN -0.138 nan 8.300 nan 0.000 0.495 68 S N 1.772 117.497 115.700 0.042 0.000 2.571 68 S HA 0.845 5.318 4.470 0.005 0.000 0.284 68 S C -0.572 174.005 174.600 -0.039 0.000 1.128 68 S CA -0.853 57.351 58.200 0.007 0.000 0.970 68 S CB 1.561 64.749 63.200 -0.019 0.000 1.039 68 S HN 0.879 nan 8.310 nan 0.000 0.485 69 G N 1.134 109.937 108.800 0.004 0.000 2.388 69 G HA2 0.705 4.668 3.960 0.005 0.000 0.330 69 G HA3 0.705 4.668 3.960 0.005 0.000 0.330 69 G C -0.406 174.557 174.900 0.104 0.000 1.142 69 G CA -0.463 44.667 45.100 0.050 0.000 0.908 69 G HN 1.486 nan 8.290 nan 0.000 0.473 70 S N -0.233 115.564 115.700 0.161 0.000 2.688 70 S HA 0.966 5.439 4.470 0.005 0.000 0.275 70 S C -0.001 174.736 174.600 0.230 0.000 1.175 70 S CA 0.009 58.299 58.200 0.151 0.000 0.818 70 S CB 1.621 64.860 63.200 0.065 0.000 1.157 70 S HN 2.550 nan 8.310 nan 0.000 0.482 71 G N -0.171 108.698 108.800 0.114 0.000 2.371 71 G HA2 0.465 4.428 3.960 0.005 0.000 0.663 71 G HA3 0.465 4.428 3.960 0.005 0.000 0.663 71 G C -0.637 174.189 174.900 -0.124 0.000 1.311 71 G CA 0.090 45.156 45.100 -0.056 0.000 0.985 71 G HN 2.381 nan 8.290 nan 0.000 0.566 72 S N -1.540 113.882 115.700 -0.463 0.000 2.578 72 S HA 0.903 5.376 4.470 0.005 0.000 0.272 72 S C 1.061 175.424 174.600 -0.395 0.000 1.145 72 S CA 0.711 58.756 58.200 -0.258 0.000 0.835 72 S CB 1.285 64.437 63.200 -0.080 0.000 1.104 72 S HN 3.069 nan 8.310 nan 0.000 0.458 73 G N 1.823 110.575 108.800 -0.080 0.000 3.274 73 G HA2 -0.367 3.595 3.960 0.005 0.000 0.313 73 G HA3 -0.367 3.595 3.960 0.005 0.000 0.313 73 G C 0.913 175.834 174.900 0.034 0.000 1.295 73 G CA 1.595 46.689 45.100 -0.009 0.000 1.004 73 G HN 2.311 nan 8.290 nan 0.000 0.614 74 T N -2.537 111.947 114.554 -0.116 0.000 3.040 74 T HA 0.452 4.804 4.350 0.005 0.000 0.266 74 T C 0.020 174.625 174.700 -0.158 0.000 1.005 74 T CA 1.119 63.216 62.100 -0.006 0.000 0.906 74 T CB 0.824 69.693 68.868 0.002 0.000 1.082 74 T HN 0.575 nan 8.240 nan 0.000 0.531 75 D N 0.385 120.422 120.400 -0.606 0.000 2.593 75 D HA 0.544 5.187 4.640 0.005 0.000 0.251 75 D C -1.585 174.265 176.300 -0.751 0.000 1.140 75 D CA -0.559 53.177 54.000 -0.440 0.000 0.855 75 D CB 1.297 41.967 40.800 -0.217 0.000 1.267 75 D HN 0.189 nan 8.370 nan 0.000 0.532 76 F N 0.667 120.694 119.950 0.129 0.000 2.588 76 F HA 0.455 4.985 4.527 0.005 0.000 0.310 76 F C 0.293 176.271 175.800 0.296 0.000 1.082 76 F CA -0.653 57.475 58.000 0.213 0.000 0.929 76 F CB 2.525 41.674 39.000 0.250 0.000 1.254 76 F HN -0.066 nan 8.300 nan 0.000 0.455 77 T N 3.111 117.918 114.554 0.422 0.000 2.886 77 T HA 0.566 4.919 4.350 0.005 0.000 0.292 77 T C -1.571 173.124 174.700 -0.008 0.000 1.012 77 T CA -0.513 61.707 62.100 0.200 0.000 0.982 77 T CB 1.931 70.837 68.868 0.064 0.000 1.018 77 T HN 0.463 nan 8.240 nan 0.000 0.451 78 L N 3.132 124.082 121.223 -0.456 0.000 2.307 78 L HA 0.629 4.972 4.340 0.005 0.000 0.284 78 L C -0.701 175.909 176.870 -0.433 0.000 1.023 78 L CA -0.153 54.233 54.840 -0.756 0.000 0.810 78 L CB 0.684 41.803 42.059 -1.566 0.000 1.231 78 L HN 0.488 nan 8.230 nan 0.000 0.423 79 K N 6.411 126.633 120.400 -0.295 0.000 2.324 79 K HA 0.603 4.925 4.320 0.005 0.000 0.253 79 K C -1.350 175.085 176.600 -0.276 0.000 0.932 79 K CA -0.565 55.577 56.287 -0.242 0.000 0.799 79 K CB 2.231 34.634 32.500 -0.162 0.000 1.154 79 K HN 0.540 nan 8.250 nan 0.000 0.425 80 I N 2.735 123.105 120.570 -0.334 0.000 2.420 80 I HA 0.209 4.381 4.170 0.005 0.000 0.282 80 I C -0.332 175.585 176.117 -0.333 0.000 1.019 80 I CA -0.928 60.086 61.300 -0.476 0.000 1.130 80 I CB 1.248 38.892 38.000 -0.593 0.000 1.262 80 I HN 0.426 nan 8.210 nan 0.000 0.454 81 N N 5.629 124.156 118.700 -0.288 0.000 2.467 81 N HA 0.282 5.025 4.740 0.005 0.000 0.262 81 N C 0.089 175.481 175.510 -0.196 0.000 1.234 81 N CA -0.372 52.561 53.050 -0.196 0.000 0.952 81 N CB 0.669 39.069 38.487 -0.145 0.000 1.158 81 N HN 0.438 nan 8.380 nan 0.000 0.463 82 R N -0.893 119.525 120.500 -0.137 0.000 3.158 82 R HA -0.147 4.196 4.340 0.005 0.000 0.244 82 R C -0.529 175.693 176.300 -0.130 0.000 0.900 82 R CA -0.012 56.021 56.100 -0.112 0.000 0.618 82 R CB -1.995 28.252 30.300 -0.089 0.000 1.061 82 R HN 0.262 nan 8.270 nan 0.000 0.471 83 V N 1.585 121.417 119.914 -0.137 0.000 2.625 83 V HA -0.130 3.992 4.120 0.005 0.000 0.305 83 V C 1.250 177.302 176.094 -0.071 0.000 1.055 83 V CA 1.178 63.406 62.300 -0.120 0.000 1.209 83 V CB 0.446 32.209 31.823 -0.101 0.000 0.877 83 V HN 0.336 nan 8.190 nan 0.000 0.489 84 E N 2.870 123.045 120.200 -0.041 0.000 2.249 84 E HA 0.575 4.928 4.350 0.005 0.000 0.263 84 E C 0.965 177.567 176.600 0.003 0.000 0.950 84 E CA -0.271 56.120 56.400 -0.015 0.000 0.827 84 E CB 1.798 31.504 29.700 0.010 0.000 1.220 84 E HN 0.624 nan 8.360 nan 0.000 0.411 85 A N 1.622 124.436 122.820 -0.011 0.000 1.940 85 A HA -0.254 4.069 4.320 0.005 0.000 0.219 85 A C 1.845 179.437 177.584 0.013 0.000 1.176 85 A CA 2.164 54.190 52.037 -0.019 0.000 0.631 85 A CB -0.716 18.260 19.000 -0.040 0.000 0.814 85 A HN 0.776 nan 8.150 nan 0.000 0.446 86 E N -0.357 119.864 120.200 0.035 0.000 2.409 86 E HA -0.169 4.184 4.350 0.005 0.000 0.198 86 E C 0.390 177.058 176.600 0.113 0.000 1.024 86 E CA 1.091 57.526 56.400 0.060 0.000 0.861 86 E CB -0.277 29.461 29.700 0.063 0.000 0.788 86 E HN 0.470 nan 8.360 nan 0.000 0.521 87 D N 0.900 121.395 120.400 0.158 0.000 2.363 87 D HA -0.002 4.641 4.640 0.005 0.000 0.220 87 D C 0.590 177.050 176.300 0.268 0.000 0.994 87 D CA 0.123 54.296 54.000 0.289 0.000 0.890 87 D CB -0.117 40.847 40.800 0.274 0.000 0.906 87 D HN 0.237 nan 8.370 nan 0.000 0.530 88 L N 0.595 121.905 121.223 0.145 0.000 2.525 88 L HA 0.357 4.700 4.340 0.005 0.000 0.278 88 L C 0.685 177.604 176.870 0.081 0.000 1.218 88 L CA 0.974 55.884 54.840 0.116 0.000 0.878 88 L CB 0.294 42.378 42.059 0.042 0.000 1.127 88 L HN 0.177 nan 8.230 nan 0.000 0.492 89 G N 2.971 111.827 108.800 0.095 0.000 2.350 89 G HA2 0.261 4.224 3.960 0.005 0.000 0.276 89 G HA3 0.261 4.224 3.960 0.005 0.000 0.276 89 G C -1.779 173.127 174.900 0.011 0.000 1.313 89 G CA -0.386 44.716 45.100 0.003 0.000 0.903 89 G HN 0.626 nan 8.290 nan 0.000 0.490 90 V N 0.928 120.799 119.914 -0.071 0.000 2.384 90 V HA 0.565 4.688 4.120 0.005 0.000 0.287 90 V C -0.960 175.009 176.094 -0.210 0.000 1.020 90 V CA -0.639 61.609 62.300 -0.086 0.000 0.850 90 V CB 0.841 32.612 31.823 -0.087 0.000 0.987 90 V HN 0.548 nan 8.190 nan 0.000 0.436 91 Y N 4.191 124.448 120.300 -0.071 0.000 2.320 91 Y HA 0.608 5.161 4.550 0.004 0.000 0.334 91 Y C -0.336 175.553 175.900 -0.018 0.000 1.055 91 Y CA -0.419 57.746 58.100 0.108 0.000 1.143 91 Y CB 1.113 39.692 38.460 0.197 0.000 1.193 91 Y HN 0.534 nan 8.280 nan 0.000 0.477 92 Y N 1.660 122.265 120.300 0.507 0.000 2.425 92 Y HA 0.495 5.048 4.550 0.004 0.000 0.344 92 Y C 0.102 176.253 175.900 0.418 0.000 0.969 92 Y CA -1.429 56.932 58.100 0.435 0.000 1.052 92 Y CB 1.284 39.970 38.460 0.376 0.000 1.215 92 Y HN 0.752 nan 8.280 nan 0.000 0.451 93 c N 1.483 120.209 118.600 0.210 0.000 2.362 93 c HA 0.847 5.419 4.570 0.005 0.000 0.363 93 c C -0.646 173.500 174.090 0.093 0.000 1.220 93 c CA -1.141 54.992 56.329 -0.328 0.000 2.379 93 c CB 0.448 42.353 42.510 -1.009 0.000 2.351 93 c HN 0.826 nan 8.230 nan 0.000 0.582 94 F N 1.423 121.229 119.950 -0.240 0.000 2.615 94 F HA 0.488 5.017 4.527 0.004 0.000 0.312 94 F C -0.990 174.640 175.800 -0.284 0.000 1.119 94 F CA -0.279 57.543 58.000 -0.296 0.000 0.979 94 F CB 1.495 40.275 39.000 -0.366 0.000 1.266 94 F HN 0.838 nan 8.300 nan 0.000 0.444 95 Q N 3.883 123.138 119.800 -0.908 0.000 2.330 95 Q HA 0.511 4.854 4.340 0.005 0.000 0.269 95 Q C -0.837 174.707 176.000 -0.759 0.000 1.022 95 Q CA -0.302 55.149 55.803 -0.587 0.000 0.796 95 Q CB 1.809 30.282 28.738 -0.443 0.000 1.271 95 Q HN 1.015 nan 8.270 nan 0.000 0.450 96 G N 2.072 110.706 108.800 -0.276 0.000 3.441 96 G HA2 0.063 4.026 3.960 0.005 0.000 0.263 96 G HA3 0.063 4.026 3.960 0.005 0.000 0.263 96 G C 0.691 175.542 174.900 -0.083 0.000 1.014 96 G CA 0.123 45.126 45.100 -0.162 0.000 0.833 96 G HN 0.600 nan 8.290 nan 0.000 0.514 97 S N 0.339 116.101 115.700 0.103 0.000 2.383 97 S HA 0.016 4.489 4.470 0.005 0.000 0.227 97 S C 0.532 175.250 174.600 0.197 0.000 1.026 97 S CA 0.704 59.080 58.200 0.293 0.000 0.981 97 S CB -0.073 63.413 63.200 0.477 0.000 0.818 97 S HN 0.531 nan 8.310 nan 0.000 0.472 98 H N -0.626 118.420 119.070 -0.038 0.000 2.524 98 H HA 0.491 5.050 4.556 0.005 0.000 0.353 98 H C -0.506 174.770 175.328 -0.087 0.000 1.136 98 H CA -0.689 55.326 56.048 -0.055 0.000 1.193 98 H CB 0.746 30.471 29.762 -0.061 0.000 1.558 98 H HN 0.063 nan 8.280 nan 0.000 0.515 99 L N 4.856 126.087 121.223 0.013 0.000 2.305 99 L HA 0.320 4.662 4.340 0.005 0.000 0.281 99 L C -1.717 175.154 176.870 0.003 0.000 1.085 99 L CA -1.678 53.154 54.840 -0.014 0.000 0.813 99 L CB 0.988 43.031 42.059 -0.027 0.000 1.157 99 L HN 0.564 nan 8.230 nan 0.000 0.436 100 P HA 0.359 nan 4.420 nan 0.000 0.281 100 P C -2.718 174.521 177.300 -0.102 0.000 1.249 100 P CA -1.571 61.503 63.100 -0.044 0.000 0.810 100 P CB 0.345 32.027 31.700 -0.029 0.000 1.008 101 P HA 0.133 nan 4.420 nan 0.000 0.272 101 P C -0.649 176.394 177.300 -0.428 0.000 1.230 101 P CA 0.194 63.056 63.100 -0.397 0.000 0.788 101 P CB 0.457 31.917 31.700 -0.399 0.000 0.949 102 T N -1.497 112.642 114.554 -0.691 0.000 2.933 102 T HA 0.571 4.924 4.350 0.005 0.000 0.305 102 T C -0.571 173.837 174.700 -0.486 0.000 1.092 102 T CA -0.546 61.319 62.100 -0.392 0.000 1.008 102 T CB 0.508 69.257 68.868 -0.199 0.000 1.102 102 T HN 0.054 nan 8.240 nan 0.000 0.469 103 F N 1.327 121.253 119.950 -0.039 0.000 2.379 103 F HA 0.627 5.157 4.527 0.005 0.000 0.332 103 F C 1.503 177.347 175.800 0.072 0.000 1.096 103 F CA -0.012 58.043 58.000 0.091 0.000 1.105 103 F CB 0.977 40.039 39.000 0.104 0.000 1.189 103 F HN 0.981 nan 8.300 nan 0.000 0.515 104 G N 0.606 109.596 108.800 0.317 0.000 2.667 104 G HA2 0.337 4.299 3.960 0.005 0.000 0.250 104 G HA3 0.337 4.299 3.960 0.005 0.000 0.250 104 G C 1.034 176.138 174.900 0.340 0.000 1.212 104 G CA -0.257 44.990 45.100 0.246 0.000 0.874 104 G HN 0.939 nan 8.290 nan 0.000 0.561 105 G N -1.210 107.726 108.800 0.228 0.000 2.679 105 G HA2 0.459 4.421 3.960 0.005 0.000 0.212 105 G HA3 0.459 4.421 3.960 0.005 0.000 0.212 105 G C 1.016 176.023 174.900 0.178 0.000 1.137 105 G CA 0.967 46.192 45.100 0.208 0.000 0.787 105 G HN 1.995 nan 8.290 nan 0.000 0.534 106 G N -1.970 106.869 108.800 0.066 0.000 2.692 106 G HA2 0.157 4.120 3.960 0.005 0.000 0.686 106 G HA3 0.157 4.120 3.960 0.005 0.000 0.686 106 G C -0.588 174.251 174.900 -0.102 0.000 1.243 106 G CA -0.356 44.529 45.100 -0.358 0.000 0.782 106 G HN 0.659 nan 8.290 nan 0.000 0.625 107 T N 1.625 116.133 114.554 -0.076 0.000 2.890 107 T HA 0.461 4.814 4.350 0.005 0.000 0.295 107 T C 0.172 174.923 174.700 0.085 0.000 0.993 107 T CA -0.619 61.513 62.100 0.054 0.000 0.979 107 T CB 1.490 70.430 68.868 0.120 0.000 0.967 107 T HN 0.715 nan 8.240 nan 0.000 0.441 108 K N 3.700 124.140 120.400 0.067 0.000 2.349 108 K HA 0.364 4.687 4.320 0.005 0.000 0.289 108 K C -0.525 176.153 176.600 0.131 0.000 1.064 108 K CA -0.623 55.723 56.287 0.097 0.000 0.947 108 K CB 0.330 32.877 32.500 0.077 0.000 1.007 108 K HN 0.396 nan 8.250 nan 0.000 0.478 109 L N 5.334 126.674 121.223 0.196 0.000 2.265 109 L HA 0.195 4.538 4.340 0.005 0.000 0.288 109 L C -0.816 176.139 176.870 0.142 0.000 1.058 109 L CA 0.297 55.239 54.840 0.171 0.000 0.809 109 L CB 0.808 43.032 42.059 0.276 0.000 1.179 109 L HN 0.612 nan 8.230 nan 0.000 0.429 110 E N 6.391 126.660 120.200 0.116 0.000 2.158 110 E HA 0.367 4.720 4.350 0.005 0.000 0.271 110 E C -0.906 175.754 176.600 0.101 0.000 0.911 110 E CA -0.860 55.619 56.400 0.132 0.000 0.767 110 E CB 1.977 31.781 29.700 0.173 0.000 1.120 110 E HN 0.386 nan 8.360 nan 0.000 0.405 111 I N 2.719 123.329 120.570 0.066 0.000 2.416 111 I HA 0.127 4.299 4.170 0.005 0.000 0.288 111 I C 0.266 176.364 176.117 -0.031 0.000 1.051 111 I CA -0.375 60.921 61.300 -0.006 0.000 1.375 111 I CB 0.345 38.305 38.000 -0.067 0.000 1.407 111 I HN 0.377 nan 8.210 nan 0.000 0.516 112 K N 7.278 127.655 120.400 -0.039 0.000 2.234 112 K HA 0.450 4.773 4.320 0.005 0.000 0.277 112 K C -0.017 176.432 176.600 -0.251 0.000 1.038 112 K CA -0.512 55.733 56.287 -0.071 0.000 0.888 112 K CB 1.398 33.941 32.500 0.072 0.000 1.091 112 K HN 0.623 nan 8.250 nan 0.000 0.467 113 R N -0.144 119.999 120.500 -0.595 0.000 3.018 113 R HA 0.450 4.793 4.340 0.005 0.000 0.243 113 R C -0.398 175.740 176.300 -0.269 0.000 1.315 113 R CA -0.971 54.872 56.100 -0.429 0.000 1.039 113 R CB 0.273 30.272 30.300 -0.502 0.000 1.315 113 R HN 0.479 nan 8.270 nan 0.000 0.492 114 T N -1.161 113.329 114.554 -0.108 0.000 2.802 114 T HA 0.227 4.579 4.350 0.005 0.000 0.305 114 T C 0.615 175.411 174.700 0.159 0.000 1.053 114 T CA -0.820 61.301 62.100 0.034 0.000 1.058 114 T CB 0.703 69.588 68.868 0.029 0.000 0.988 114 T HN 0.302 nan 8.240 nan 0.000 0.539 115 V N 1.424 121.471 119.914 0.222 0.000 2.655 115 V HA 0.461 4.584 4.120 0.005 0.000 0.300 115 V C 0.718 176.965 176.094 0.255 0.000 1.044 115 V CA -0.100 62.385 62.300 0.308 0.000 1.095 115 V CB -0.126 31.827 31.823 0.218 0.000 0.952 115 V HN 1.222 nan 8.190 nan 0.000 0.485 116 A N 4.505 127.519 122.820 0.324 0.000 2.357 116 A HA 0.817 5.139 4.320 0.005 0.000 0.295 116 A C 0.059 177.756 177.584 0.188 0.000 1.121 116 A CA -0.256 51.913 52.037 0.220 0.000 0.742 116 A CB 1.108 20.223 19.000 0.192 0.000 1.181 116 A HN 1.305 nan 8.150 nan 0.000 0.454 117 A N 4.485 127.370 122.820 0.108 0.000 2.425 117 A HA 0.662 4.985 4.320 0.005 0.000 0.249 117 A C -2.150 175.404 177.584 -0.050 0.000 1.084 117 A CA -1.124 50.907 52.037 -0.011 0.000 0.781 117 A CB -0.331 18.684 19.000 0.025 0.000 1.019 117 A HN 0.609 nan 8.150 nan 0.000 0.490 118 P HA 0.181 nan 4.420 nan 0.000 0.275 118 P C -0.504 176.749 177.300 -0.078 0.000 1.228 118 P CA -0.168 62.896 63.100 -0.060 0.000 0.786 118 P CB 0.813 32.350 31.700 -0.271 0.000 0.927 119 S N 0.702 116.384 115.700 -0.029 0.000 2.545 119 S HA 0.332 4.805 4.470 0.005 0.000 0.275 119 S C 0.221 174.615 174.600 -0.343 0.000 1.299 119 S CA -0.604 57.480 58.200 -0.193 0.000 1.048 119 S CB 0.510 63.655 63.200 -0.091 0.000 0.938 119 S HN 0.239 nan 8.310 nan 0.000 0.496 120 V N 3.770 123.337 119.914 -0.577 0.000 2.459 120 V HA 0.599 4.722 4.120 0.005 0.000 0.295 120 V C -0.905 174.718 176.094 -0.784 0.000 1.029 120 V CA -0.622 61.389 62.300 -0.481 0.000 0.874 120 V CB 0.674 32.322 31.823 -0.292 0.000 0.985 120 V HN 0.784 nan 8.190 nan 0.000 0.438 121 F N 4.054 123.947 119.950 -0.094 0.000 2.576 121 F HA 0.698 5.228 4.527 0.004 0.000 0.313 121 F C -0.227 175.403 175.800 -0.284 0.000 1.078 121 F CA -0.691 57.168 58.000 -0.235 0.000 0.921 121 F CB 2.023 40.836 39.000 -0.311 0.000 1.232 121 F HN 0.310 nan 8.300 nan 0.000 0.459 122 I N 2.022 122.478 120.570 -0.191 0.000 2.569 122 I HA 0.583 4.755 4.170 0.005 0.000 0.296 122 I C -1.726 174.212 176.117 -0.299 0.000 1.028 122 I CA -0.757 60.519 61.300 -0.039 0.000 1.082 122 I CB 1.698 39.837 38.000 0.231 0.000 1.264 122 I HN 0.482 nan 8.210 nan 0.000 0.429 123 F N 6.937 127.037 119.950 0.249 0.000 2.507 123 F HA 0.505 5.034 4.527 0.004 0.000 0.328 123 F C -2.262 173.512 175.800 -0.043 0.000 1.136 123 F CA -2.123 55.914 58.000 0.061 0.000 0.930 123 F CB 1.396 40.427 39.000 0.051 0.000 1.166 123 F HN 0.235 nan 8.300 nan 0.000 0.436 124 P HA 0.119 nan 4.420 nan 0.000 0.270 124 P C -2.470 174.709 177.300 -0.201 0.000 1.223 124 P CA -1.059 61.723 63.100 -0.530 0.000 0.785 124 P CB -0.173 31.005 31.700 -0.870 0.000 0.923 125 P HA -0.003 nan 4.420 nan 0.000 0.269 125 P C -0.042 177.149 177.300 -0.181 0.000 1.209 125 P CA 0.146 63.091 63.100 -0.258 0.000 0.776 125 P CB 0.215 31.629 31.700 -0.478 0.000 0.876 126 S N 0.814 116.435 115.700 -0.132 0.000 2.593 126 S HA 0.080 4.553 4.470 0.005 0.000 0.269 126 S C 0.798 175.351 174.600 -0.079 0.000 1.334 126 S CA -0.184 57.962 58.200 -0.091 0.000 1.015 126 S CB 0.331 63.485 63.200 -0.077 0.000 0.912 126 S HN 0.289 nan 8.310 nan 0.000 0.541 127 D N 1.024 121.396 120.400 -0.046 0.000 2.178 127 D HA -0.048 4.594 4.640 0.005 0.000 0.202 127 D C 1.865 178.147 176.300 -0.029 0.000 0.974 127 D CA 1.434 55.419 54.000 -0.025 0.000 0.841 127 D CB -0.248 40.547 40.800 -0.008 0.000 0.953 127 D HN 0.793 nan 8.370 nan 0.000 0.478 128 E N 0.372 120.551 120.200 -0.036 0.000 2.070 128 E HA -0.251 4.102 4.350 0.005 0.000 0.197 128 E C 2.027 178.602 176.600 -0.043 0.000 1.004 128 E CA 0.924 57.303 56.400 -0.035 0.000 0.805 128 E CB -0.091 29.586 29.700 -0.038 0.000 0.744 128 E HN 0.342 nan 8.360 nan 0.000 0.451 129 Q N 0.614 120.377 119.800 -0.061 0.000 2.079 129 Q HA -0.160 4.183 4.340 0.005 0.000 0.200 129 Q C 2.360 178.318 176.000 -0.070 0.000 0.974 129 Q CA 0.944 56.704 55.803 -0.072 0.000 0.840 129 Q CB -0.006 28.672 28.738 -0.100 0.000 0.898 129 Q HN 0.307 nan 8.270 nan 0.000 0.430 130 L N 0.660 121.838 121.223 -0.075 0.000 2.079 130 L HA -0.206 4.137 4.340 0.005 0.000 0.210 130 L C 2.135 178.995 176.870 -0.015 0.000 1.081 130 L CA 1.056 55.867 54.840 -0.047 0.000 0.752 130 L CB -0.393 41.658 42.059 -0.014 0.000 0.896 130 L HN 0.076 nan 8.230 nan 0.000 0.433 131 K N -0.035 120.356 120.400 -0.015 0.000 2.525 131 K HA 0.007 4.330 4.320 0.005 0.000 0.192 131 K C 1.818 178.411 176.600 -0.011 0.000 1.029 131 K CA 0.904 57.187 56.287 -0.006 0.000 1.029 131 K CB 0.065 32.562 32.500 -0.005 0.000 0.814 131 K HN 0.399 nan 8.250 nan 0.000 0.503 132 S N -1.635 114.054 115.700 -0.019 0.000 2.539 132 S HA 0.232 4.705 4.470 0.005 0.000 0.221 132 S C 1.213 175.802 174.600 -0.018 0.000 0.987 132 S CA 0.388 58.577 58.200 -0.019 0.000 0.929 132 S CB 0.681 63.866 63.200 -0.025 0.000 0.832 132 S HN 0.299 nan 8.310 nan 0.000 0.492 133 G N -0.153 108.637 108.800 -0.017 0.000 2.192 133 G HA2 -0.087 3.876 3.960 0.005 0.000 0.193 133 G HA3 -0.087 3.876 3.960 0.005 0.000 0.193 133 G C 0.024 174.914 174.900 -0.016 0.000 0.999 133 G CA -0.030 45.064 45.100 -0.010 0.000 0.659 133 G HN 0.657 nan 8.290 nan 0.000 0.503 134 T N 0.108 114.639 114.554 -0.040 0.000 2.909 134 T HA 0.761 5.114 4.350 0.005 0.000 0.299 134 T C -0.495 174.133 174.700 -0.119 0.000 1.073 134 T CA 0.330 62.395 62.100 -0.059 0.000 0.999 134 T CB 2.040 70.876 68.868 -0.054 0.000 1.098 134 T HN 1.452 nan 8.240 nan 0.000 0.477 135 A N 1.841 124.561 122.820 -0.166 0.000 2.311 135 A HA 0.717 5.039 4.320 0.005 0.000 0.306 135 A C -0.227 177.191 177.584 -0.276 0.000 1.189 135 A CA -0.637 51.198 52.037 -0.337 0.000 0.791 135 A CB 0.736 19.401 19.000 -0.560 0.000 1.172 135 A HN 0.634 nan 8.150 nan 0.000 0.481 136 S N 1.363 116.915 115.700 -0.247 0.000 2.433 136 S HA 0.534 5.007 4.470 0.005 0.000 0.310 136 S C -0.258 174.241 174.600 -0.167 0.000 1.097 136 S CA -0.465 57.626 58.200 -0.181 0.000 1.103 136 S CB 1.221 64.355 63.200 -0.111 0.000 0.992 136 S HN 0.580 nan 8.310 nan 0.000 0.469 137 V N 4.052 123.864 119.914 -0.170 0.000 2.417 137 V HA 0.499 4.622 4.120 0.005 0.000 0.291 137 V C -0.270 175.895 176.094 0.119 0.000 1.024 137 V CA -0.712 61.569 62.300 -0.032 0.000 0.861 137 V CB 1.504 33.255 31.823 -0.120 0.000 0.985 137 V HN 0.631 nan 8.190 nan 0.000 0.436 138 V N 3.879 124.024 119.914 0.384 0.000 2.417 138 V HA 0.383 4.505 4.120 0.005 0.000 0.291 138 V C -0.144 176.360 176.094 0.683 0.000 1.024 138 V CA -0.469 62.136 62.300 0.509 0.000 0.861 138 V CB 1.770 33.807 31.823 0.357 0.000 0.985 138 V HN 1.023 nan 8.190 nan 0.000 0.436 139 c N 7.036 126.013 118.600 0.629 0.000 2.303 139 c HA 0.777 5.350 4.570 0.005 0.000 0.326 139 c C -0.405 173.856 174.090 0.285 0.000 1.285 139 c CA -0.597 55.920 56.329 0.314 0.000 1.675 139 c CB 0.301 42.751 42.510 -0.101 0.000 2.289 139 c HN 0.832 nan 8.230 nan 0.000 0.512 140 L N 6.993 128.398 121.223 0.303 0.000 2.313 140 L HA 0.732 5.075 4.340 0.005 0.000 0.283 140 L C -1.183 175.837 176.870 0.249 0.000 1.013 140 L CA -0.110 54.933 54.840 0.338 0.000 0.816 140 L CB 1.243 43.615 42.059 0.522 0.000 1.236 140 L HN 0.566 nan 8.230 nan 0.000 0.419 141 L N 5.290 126.642 121.223 0.214 0.000 2.280 141 L HA 0.517 4.859 4.340 0.005 0.000 0.287 141 L C -0.352 176.749 176.870 0.384 0.000 1.023 141 L CA -0.026 54.917 54.840 0.172 0.000 0.819 141 L CB 1.007 43.050 42.059 -0.027 0.000 1.212 141 L HN 0.609 nan 8.230 nan 0.000 0.420 142 N N 3.093 122.003 118.700 0.350 0.000 2.400 142 N HA 0.372 5.115 4.740 0.005 0.000 0.288 142 N C -0.775 174.921 175.510 0.309 0.000 1.024 142 N CA -0.304 52.952 53.050 0.344 0.000 0.894 142 N CB 0.813 39.529 38.487 0.382 0.000 1.173 142 N HN 0.385 nan 8.380 nan 0.000 0.487 143 N N 1.691 120.507 118.700 0.194 0.000 2.641 143 N HA -0.219 4.524 4.740 0.005 0.000 0.267 143 N C -1.312 174.284 175.510 0.143 0.000 1.087 143 N CA 0.897 53.999 53.050 0.087 0.000 0.731 143 N CB -1.504 37.038 38.487 0.092 0.000 0.886 143 N HN 0.485 nan 8.380 nan 0.000 0.547 144 F N -1.347 118.649 119.950 0.076 0.000 2.631 144 F HA 0.856 5.385 4.527 0.004 0.000 0.328 144 F C -0.582 175.369 175.800 0.252 0.000 1.067 144 F CA -1.394 56.621 58.000 0.025 0.000 0.969 144 F CB 1.469 40.300 39.000 -0.282 0.000 1.332 144 F HN 0.043 nan 8.300 nan 0.000 0.490 145 Y N 1.742 122.277 120.300 0.392 0.000 2.424 145 Y HA 0.482 5.035 4.550 0.005 0.000 0.323 145 Y C -3.034 173.164 175.900 0.496 0.000 1.174 145 Y CA -2.035 56.308 58.100 0.406 0.000 1.060 145 Y CB 2.328 40.907 38.460 0.199 0.000 1.314 145 Y HN 0.537 nan 8.280 nan 0.000 0.439 146 P HA 0.221 nan 4.420 nan 0.000 0.279 146 P C 0.134 177.400 177.300 -0.056 0.000 1.282 146 P CA -0.127 62.397 63.100 -0.960 0.000 0.788 146 P CB 1.274 32.555 31.700 -0.698 0.000 1.139 147 R N -0.388 119.952 120.500 -0.267 0.000 2.096 147 R HA -0.116 4.226 4.340 0.005 0.000 0.235 147 R C 0.149 176.477 176.300 0.047 0.000 1.127 147 R CA 1.230 57.129 56.100 -0.335 0.000 0.968 147 R CB -0.344 29.494 30.300 -0.769 0.000 0.861 147 R HN 0.507 nan 8.270 nan 0.000 0.440 148 E N 0.014 120.188 120.200 -0.043 0.000 2.415 148 E HA 0.246 4.598 4.350 0.005 0.000 0.263 148 E C -0.986 175.609 176.600 -0.009 0.000 0.995 148 E CA 0.534 56.904 56.400 -0.049 0.000 0.915 148 E CB 1.400 31.038 29.700 -0.105 0.000 0.951 148 E HN 0.374 nan 8.360 nan 0.000 0.449 149 A N 3.312 126.117 122.820 -0.026 0.000 2.566 149 A HA 0.533 4.856 4.320 0.005 0.000 0.297 149 A C -1.156 176.374 177.584 -0.090 0.000 1.059 149 A CA -0.872 51.121 52.037 -0.074 0.000 0.691 149 A CB 1.389 20.248 19.000 -0.234 0.000 1.282 149 A HN 0.417 nan 8.150 nan 0.000 0.401 150 K N 1.875 122.212 120.400 -0.105 0.000 2.339 150 K HA 0.639 4.962 4.320 0.005 0.000 0.264 150 K C -1.528 174.996 176.600 -0.128 0.000 0.986 150 K CA -0.355 55.875 56.287 -0.095 0.000 0.866 150 K CB 1.352 33.802 32.500 -0.083 0.000 1.103 150 K HN 0.490 nan 8.250 nan 0.000 0.441 151 V N 4.723 124.561 119.914 -0.127 0.000 2.409 151 V HA 0.324 4.446 4.120 0.005 0.000 0.291 151 V C -0.568 175.408 176.094 -0.197 0.000 1.020 151 V CA -0.862 61.316 62.300 -0.203 0.000 0.848 151 V CB 1.559 33.252 31.823 -0.217 0.000 0.990 151 V HN 0.741 nan 8.190 nan 0.000 0.430 152 Q N 3.024 122.674 119.800 -0.249 0.000 2.340 152 Q HA 0.412 4.755 4.340 0.005 0.000 0.268 152 Q C -1.482 174.384 176.000 -0.222 0.000 1.031 152 Q CA -0.386 55.325 55.803 -0.154 0.000 0.804 152 Q CB 2.981 31.666 28.738 -0.088 0.000 1.286 152 Q HN 0.746 nan 8.270 nan 0.000 0.448 153 W N 2.065 123.365 121.300 -0.000 0.000 2.417 153 W HA 0.391 5.054 4.660 0.005 0.000 0.317 153 W C 0.154 176.655 176.519 -0.030 0.000 1.121 153 W CA -0.397 56.951 57.345 0.004 0.000 1.208 153 W CB 1.218 30.700 29.460 0.036 0.000 1.253 153 W HN 0.223 nan 8.180 nan 0.000 0.533 154 K N 2.073 122.603 120.400 0.217 0.000 2.443 154 K HA 0.619 4.942 4.320 0.005 0.000 0.252 154 K C -1.395 175.191 176.600 -0.024 0.000 0.933 154 K CA -0.925 55.394 56.287 0.054 0.000 0.792 154 K CB 2.426 34.915 32.500 -0.018 0.000 1.185 154 K HN 0.141 nan 8.250 nan 0.000 0.425 155 V N 2.907 122.720 119.914 -0.167 0.000 2.444 155 V HA 0.128 4.251 4.120 0.005 0.000 0.294 155 V C -0.462 175.365 176.094 -0.444 0.000 1.022 155 V CA -0.789 61.243 62.300 -0.446 0.000 0.850 155 V CB 1.490 33.001 31.823 -0.519 0.000 0.992 155 V HN 0.863 nan 8.190 nan 0.000 0.426 156 D N 4.709 124.853 120.400 -0.427 0.000 2.706 156 D HA -0.213 4.430 4.640 0.005 0.000 0.230 156 D C 0.980 177.172 176.300 -0.179 0.000 1.184 156 D CA 1.195 55.043 54.000 -0.254 0.000 0.628 156 D CB -0.737 39.946 40.800 -0.195 0.000 1.019 156 D HN 0.842 nan 8.370 nan 0.000 0.415 157 N N -3.122 115.484 118.700 -0.158 0.000 2.815 157 N HA -0.241 4.502 4.740 0.005 0.000 0.247 157 N C 0.184 175.638 175.510 -0.093 0.000 1.030 157 N CA 1.372 54.359 53.050 -0.104 0.000 0.881 157 N CB -1.300 37.140 38.487 -0.079 0.000 1.134 157 N HN 0.602 nan 8.380 nan 0.000 0.582 158 A N 0.688 123.432 122.820 -0.126 0.000 2.354 158 A HA 0.482 4.805 4.320 0.005 0.000 0.281 158 A C 0.453 177.998 177.584 -0.064 0.000 1.174 158 A CA -0.387 51.589 52.037 -0.101 0.000 0.828 158 A CB 0.401 19.314 19.000 -0.145 0.000 1.099 158 A HN 0.260 nan 8.150 nan 0.000 0.516 159 L N 3.157 124.362 121.223 -0.030 0.000 2.418 159 L HA 0.169 4.512 4.340 0.005 0.000 0.274 159 L C 0.138 177.022 176.870 0.024 0.000 1.135 159 L CA 0.536 55.380 54.840 0.005 0.000 0.870 159 L CB 0.387 42.448 42.059 0.003 0.000 1.154 159 L HN 0.673 nan 8.230 nan 0.000 0.462 160 Q N 3.573 123.416 119.800 0.073 0.000 2.259 160 Q HA 0.530 4.873 4.340 0.005 0.000 0.249 160 Q C -0.469 175.585 176.000 0.090 0.000 0.914 160 Q CA -0.186 55.665 55.803 0.080 0.000 0.904 160 Q CB 1.510 30.321 28.738 0.122 0.000 1.213 160 Q HN 0.765 nan 8.270 nan 0.000 0.428 161 S N -1.524 114.212 115.700 0.060 0.000 2.546 161 S HA 0.672 5.145 4.470 0.005 0.000 0.272 161 S C 0.460 175.085 174.600 0.043 0.000 1.140 161 S CA -0.110 58.125 58.200 0.058 0.000 0.920 161 S CB 1.780 65.005 63.200 0.043 0.000 1.083 161 S HN 0.918 nan 8.310 nan 0.000 0.476 162 G N 2.635 111.463 108.800 0.046 0.000 2.225 162 G HA2 -0.291 3.672 3.960 0.005 0.000 0.254 162 G HA3 -0.291 3.672 3.960 0.005 0.000 0.254 162 G C 0.168 175.083 174.900 0.025 0.000 0.988 162 G CA 0.346 45.466 45.100 0.034 0.000 0.625 162 G HN 1.402 nan 8.290 nan 0.000 0.527 163 N N 0.395 119.106 118.700 0.019 0.000 2.328 163 N HA 0.424 5.166 4.740 0.005 0.000 0.247 163 N C 0.188 175.675 175.510 -0.039 0.000 1.165 163 N CA 0.561 53.603 53.050 -0.012 0.000 0.873 163 N CB 0.406 38.877 38.487 -0.026 0.000 1.125 163 N HN 0.984 nan 8.380 nan 0.000 0.513 164 S N -1.314 114.396 115.700 0.017 0.000 2.569 164 S HA 0.597 5.070 4.470 0.005 0.000 0.280 164 S C -1.029 173.628 174.600 0.094 0.000 1.111 164 S CA -0.779 57.450 58.200 0.049 0.000 0.887 164 S CB 2.469 65.767 63.200 0.164 0.000 1.095 164 S HN 0.123 nan 8.310 nan 0.000 0.476 165 Q N 0.207 120.074 119.800 0.112 0.000 2.397 165 Q HA 0.522 4.865 4.340 0.005 0.000 0.275 165 Q C -1.593 174.490 176.000 0.139 0.000 1.090 165 Q CA -0.556 55.309 55.803 0.104 0.000 0.809 165 Q CB 2.774 31.552 28.738 0.068 0.000 1.362 165 Q HN 0.824 nan 8.270 nan 0.000 0.431 166 E N 0.602 120.873 120.200 0.118 0.000 2.199 166 E HA 0.529 4.882 4.350 0.005 0.000 0.269 166 E C -1.616 175.044 176.600 0.101 0.000 0.899 166 E CA -0.309 56.165 56.400 0.123 0.000 0.772 166 E CB 1.933 31.696 29.700 0.106 0.000 1.155 166 E HN 0.359 nan 8.360 nan 0.000 0.408 167 S N 2.652 118.419 115.700 0.112 0.000 2.538 167 S HA 0.580 5.053 4.470 0.005 0.000 0.288 167 S C -1.450 173.219 174.600 0.116 0.000 1.108 167 S CA -0.599 57.659 58.200 0.098 0.000 0.971 167 S CB 1.297 64.549 63.200 0.087 0.000 1.041 167 S HN 0.297 nan 8.310 nan 0.000 0.483 168 V N 3.948 123.925 119.914 0.105 0.000 2.540 168 V HA 0.520 4.643 4.120 0.005 0.000 0.302 168 V C 0.648 176.813 176.094 0.117 0.000 1.035 168 V CA -0.899 61.474 62.300 0.122 0.000 0.873 168 V CB 1.705 33.581 31.823 0.089 0.000 0.992 168 V HN 1.014 nan 8.190 nan 0.000 0.428 169 T N 1.318 115.951 114.554 0.132 0.000 2.802 169 T HA 0.296 4.648 4.350 0.005 0.000 0.305 169 T C 0.140 174.943 174.700 0.171 0.000 1.053 169 T CA -0.575 61.596 62.100 0.117 0.000 1.058 169 T CB 0.644 69.564 68.868 0.085 0.000 0.988 169 T HN 0.670 nan 8.240 nan 0.000 0.539 170 E N 0.701 120.974 120.200 0.122 0.000 2.409 170 E HA 0.036 4.389 4.350 0.005 0.000 0.257 170 E C 0.291 176.924 176.600 0.056 0.000 1.150 170 E CA -0.321 56.159 56.400 0.134 0.000 0.942 170 E CB 0.484 30.229 29.700 0.075 0.000 0.979 170 E HN 0.682 nan 8.360 nan 0.000 0.447 171 Q N 1.201 120.980 119.800 -0.036 0.000 2.386 171 Q HA -0.090 4.253 4.340 0.005 0.000 0.282 171 Q C -0.696 175.171 176.000 -0.220 0.000 1.050 171 Q CA 0.312 55.862 55.803 -0.421 0.000 0.918 171 Q CB 0.515 29.010 28.738 -0.404 0.000 1.266 171 Q HN 0.339 nan 8.270 nan 0.000 0.423 172 D N 0.731 120.979 120.400 -0.253 0.000 2.351 172 D HA 0.055 4.698 4.640 0.005 0.000 0.251 172 D C 0.209 176.447 176.300 -0.103 0.000 1.137 172 D CA 0.145 54.063 54.000 -0.136 0.000 0.879 172 D CB 0.963 41.688 40.800 -0.126 0.000 1.181 172 D HN 0.478 nan 8.370 nan 0.000 0.448 173 S N 2.403 118.068 115.700 -0.058 0.000 2.474 173 S HA -0.066 4.406 4.470 0.005 0.000 0.235 173 S C 1.434 176.015 174.600 -0.031 0.000 0.997 173 S CA 0.675 58.855 58.200 -0.034 0.000 0.949 173 S CB 0.061 63.252 63.200 -0.014 0.000 0.766 173 S HN 0.483 nan 8.310 nan 0.000 0.517 174 K N 0.778 121.156 120.400 -0.038 0.000 2.244 174 K HA 0.054 4.377 4.320 0.005 0.000 0.200 174 K C 0.382 176.956 176.600 -0.043 0.000 1.052 174 K CA 1.256 57.525 56.287 -0.031 0.000 0.980 174 K CB 0.019 32.507 32.500 -0.020 0.000 0.838 174 K HN 0.460 nan 8.250 nan 0.000 0.481 175 D N -1.087 119.276 120.400 -0.060 0.000 2.513 175 D HA 0.114 4.757 4.640 0.005 0.000 0.222 175 D C -0.271 175.960 176.300 -0.114 0.000 1.210 175 D CA -0.210 53.748 54.000 -0.071 0.000 0.825 175 D CB 0.960 41.733 40.800 -0.045 0.000 1.037 175 D HN -0.221 nan 8.370 nan 0.000 0.506 176 S N -0.516 115.096 115.700 -0.146 0.000 3.476 176 S HA -0.209 4.264 4.470 0.005 0.000 0.309 176 S C 0.598 175.038 174.600 -0.267 0.000 1.222 176 S CA 1.154 59.226 58.200 -0.214 0.000 0.922 176 S CB -2.445 60.620 63.200 -0.226 0.000 1.023 176 S HN 0.791 nan 8.310 nan 0.000 0.591 177 T N -1.364 113.047 114.554 -0.239 0.000 2.936 177 T HA 0.768 5.121 4.350 0.005 0.000 0.282 177 T C -0.296 174.122 174.700 -0.471 0.000 1.003 177 T CA -0.652 61.309 62.100 -0.231 0.000 1.005 177 T CB 1.133 69.943 68.868 -0.096 0.000 1.097 177 T HN 0.185 nan 8.240 nan 0.000 0.532 178 Y N -0.720 119.361 120.300 -0.364 0.000 2.587 178 Y HA 0.666 5.219 4.550 0.005 0.000 0.337 178 Y C 0.500 175.998 175.900 -0.670 0.000 1.065 178 Y CA -0.899 56.888 58.100 -0.521 0.000 1.126 178 Y CB 2.581 40.621 38.460 -0.700 0.000 1.279 178 Y HN 0.762 nan 8.280 nan 0.000 0.489 179 S N 1.626 117.254 115.700 -0.120 0.000 2.595 179 S HA 0.720 5.193 4.470 0.005 0.000 0.281 179 S C -1.754 173.000 174.600 0.258 0.000 1.117 179 S CA -0.808 57.457 58.200 0.108 0.000 0.873 179 S CB 2.046 65.329 63.200 0.138 0.000 1.108 179 S HN 0.576 nan 8.310 nan 0.000 0.477 180 L N 2.030 123.501 121.223 0.414 0.000 2.422 180 L HA 0.805 5.148 4.340 0.005 0.000 0.264 180 L C -0.894 176.122 176.870 0.243 0.000 0.984 180 L CA -0.278 54.754 54.840 0.320 0.000 0.819 180 L CB 2.025 44.309 42.059 0.376 0.000 1.330 180 L HN 0.808 nan 8.230 nan 0.000 0.410 181 S N 1.997 117.816 115.700 0.198 0.000 2.513 181 S HA 0.734 5.207 4.470 0.005 0.000 0.299 181 S C -0.808 173.914 174.600 0.203 0.000 1.087 181 S CA -0.577 57.745 58.200 0.203 0.000 1.012 181 S CB 1.844 65.151 63.200 0.177 0.000 1.044 181 S HN 0.650 nan 8.310 nan 0.000 0.485 182 S N 1.756 117.613 115.700 0.263 0.000 2.605 182 S HA 0.656 5.128 4.470 0.005 0.000 0.308 182 S C -1.055 173.856 174.600 0.518 0.000 1.113 182 S CA -0.436 57.972 58.200 0.347 0.000 1.049 182 S CB 1.075 64.444 63.200 0.282 0.000 1.001 182 S HN 0.822 nan 8.310 nan 0.000 0.480 183 T N 5.208 119.976 114.554 0.357 0.000 2.786 183 T HA 0.462 4.814 4.350 0.005 0.000 0.283 183 T C -0.895 173.797 174.700 -0.014 0.000 0.992 183 T CA -0.399 61.819 62.100 0.197 0.000 0.954 183 T CB 1.024 69.954 68.868 0.103 0.000 0.934 183 T HN 0.540 nan 8.240 nan 0.000 0.440 184 L N 4.081 125.081 121.223 -0.371 0.000 2.272 184 L HA 0.617 4.959 4.340 0.005 0.000 0.289 184 L C -0.351 176.302 176.870 -0.363 0.000 1.032 184 L CA 0.212 54.652 54.840 -0.667 0.000 0.810 184 L CB 1.086 42.182 42.059 -1.605 0.000 1.205 184 L HN 0.568 nan 8.230 nan 0.000 0.422 185 T N 6.303 120.729 114.554 -0.214 0.000 2.807 185 T HA 0.717 5.070 4.350 0.005 0.000 0.279 185 T C -0.562 174.084 174.700 -0.089 0.000 0.993 185 T CA -0.314 61.706 62.100 -0.134 0.000 0.970 185 T CB 1.104 69.922 68.868 -0.083 0.000 0.950 185 T HN 0.466 nan 8.240 nan 0.000 0.441 186 L N 1.819 123.000 121.223 -0.069 0.000 2.415 186 L HA 0.598 4.941 4.340 0.005 0.000 0.256 186 L C 0.384 177.258 176.870 0.006 0.000 1.010 186 L CA -1.084 53.757 54.840 0.002 0.000 0.826 186 L CB 2.348 44.454 42.059 0.078 0.000 1.405 186 L HN 0.730 nan 8.230 nan 0.000 0.410 187 S N 0.215 115.939 115.700 0.041 0.000 2.572 187 S HA 0.101 4.574 4.470 0.005 0.000 0.279 187 S C 0.923 175.568 174.600 0.074 0.000 1.341 187 S CA -0.227 57.997 58.200 0.040 0.000 1.043 187 S CB 1.094 64.320 63.200 0.043 0.000 0.887 187 S HN 0.766 nan 8.310 nan 0.000 0.516 188 K N 2.025 122.457 120.400 0.055 0.000 2.044 188 K HA -0.211 4.111 4.320 0.005 0.000 0.210 188 K C 2.194 178.875 176.600 0.134 0.000 1.049 188 K CA 1.629 57.973 56.287 0.095 0.000 0.927 188 K CB -1.005 31.527 32.500 0.054 0.000 0.713 188 K HN 0.823 nan 8.250 nan 0.000 0.443 189 A N 1.675 124.543 122.820 0.080 0.000 1.873 189 A HA -0.229 4.094 4.320 0.005 0.000 0.218 189 A C 1.735 179.354 177.584 0.058 0.000 1.193 189 A CA 2.287 54.357 52.037 0.055 0.000 0.629 189 A CB -0.772 18.248 19.000 0.033 0.000 0.826 189 A HN 0.470 nan 8.150 nan 0.000 0.447 190 D N -2.184 118.270 120.400 0.090 0.000 2.144 190 D HA -0.103 4.540 4.640 0.005 0.000 0.200 190 D C 1.671 178.083 176.300 0.186 0.000 0.978 190 D CA 1.350 55.415 54.000 0.108 0.000 0.833 190 D CB -0.413 40.474 40.800 0.144 0.000 0.961 190 D HN 0.598 nan 8.370 nan 0.000 0.470 191 Y N 1.822 122.191 120.300 0.114 0.000 2.145 191 Y HA -0.149 4.403 4.550 0.004 0.000 0.286 191 Y C 1.673 177.672 175.900 0.165 0.000 1.145 191 Y CA 1.591 59.790 58.100 0.165 0.000 1.148 191 Y CB -0.116 38.355 38.460 0.019 0.000 0.981 191 Y HN -0.026 nan 8.280 nan 0.000 0.507 192 E N -0.108 120.076 120.200 -0.025 0.000 2.478 192 E HA -0.137 4.215 4.350 0.005 0.000 0.198 192 E C 1.882 178.399 176.600 -0.139 0.000 1.046 192 E CA 0.325 56.656 56.400 -0.116 0.000 0.870 192 E CB -0.018 29.686 29.700 0.006 0.000 0.818 192 E HN 0.444 nan 8.360 nan 0.000 0.527 193 K N 0.144 120.426 120.400 -0.196 0.000 2.155 193 K HA -0.047 4.276 4.320 0.005 0.000 0.203 193 K C 0.553 176.847 176.600 -0.509 0.000 1.052 193 K CA 0.747 56.804 56.287 -0.383 0.000 0.948 193 K CB 0.312 32.485 32.500 -0.545 0.000 0.728 193 K HN 0.118 nan 8.250 nan 0.000 0.448 194 H N -1.232 117.815 119.070 -0.040 0.000 2.710 194 H HA 0.158 4.717 4.556 0.004 0.000 0.361 194 H C 0.258 175.535 175.328 -0.084 0.000 1.175 194 H CA -0.466 55.521 56.048 -0.102 0.000 1.206 194 H CB 2.090 31.717 29.762 -0.226 0.000 1.750 194 H HN -0.183 nan 8.280 nan 0.000 0.553 195 K N 0.356 120.756 120.400 -0.001 0.000 2.172 195 K HA 0.163 4.486 4.320 0.005 0.000 0.203 195 K C -0.054 176.525 176.600 -0.035 0.000 1.040 195 K CA 0.413 56.704 56.287 0.007 0.000 0.974 195 K CB 0.564 33.061 32.500 -0.006 0.000 0.857 195 K HN 0.259 nan 8.250 nan 0.000 0.464 196 V N 2.161 121.935 119.914 -0.233 0.000 2.394 196 V HA 0.309 4.432 4.120 0.005 0.000 0.282 196 V C -1.178 174.572 176.094 -0.574 0.000 1.031 196 V CA -0.753 61.387 62.300 -0.266 0.000 0.881 196 V CB 0.882 32.599 31.823 -0.177 0.000 0.982 196 V HN 0.098 nan 8.190 nan 0.000 0.451 197 Y N 2.848 122.898 120.300 -0.418 0.000 2.328 197 Y HA 0.732 5.284 4.550 0.004 0.000 0.333 197 Y C 0.331 176.076 175.900 -0.259 0.000 0.958 197 Y CA -0.473 57.398 58.100 -0.382 0.000 1.167 197 Y CB 2.011 40.062 38.460 -0.681 0.000 1.151 197 Y HN 0.734 nan 8.280 nan 0.000 0.470 198 A N 2.330 125.185 122.820 0.057 0.000 2.356 198 A HA 0.603 4.925 4.320 0.005 0.000 0.310 198 A C -1.259 176.349 177.584 0.041 0.000 1.075 198 A CA -0.706 51.346 52.037 0.025 0.000 0.746 198 A CB 0.776 19.749 19.000 -0.044 0.000 1.221 198 A HN 0.855 nan 8.150 nan 0.000 0.443 199 c N 2.524 121.039 118.600 -0.142 0.000 2.273 199 c HA 0.691 5.264 4.570 0.005 0.000 0.328 199 c C -0.101 173.795 174.090 -0.324 0.000 1.275 199 c CA -0.277 55.745 56.329 -0.511 0.000 1.704 199 c CB -0.362 41.785 42.510 -0.604 0.000 2.326 199 c HN 0.882 nan 8.230 nan 0.000 0.517 200 E N 4.500 124.509 120.200 -0.318 0.000 2.165 200 E HA 0.603 4.955 4.350 0.005 0.000 0.266 200 E C -1.506 174.965 176.600 -0.215 0.000 0.889 200 E CA -0.369 55.906 56.400 -0.209 0.000 0.756 200 E CB 1.690 31.303 29.700 -0.145 0.000 1.131 200 E HN 0.627 nan 8.360 nan 0.000 0.411 201 V N 3.992 123.795 119.914 -0.185 0.000 2.444 201 V HA 0.331 4.454 4.120 0.005 0.000 0.294 201 V C -0.257 175.759 176.094 -0.130 0.000 1.022 201 V CA -0.600 61.592 62.300 -0.180 0.000 0.850 201 V CB 1.924 33.623 31.823 -0.207 0.000 0.992 201 V HN 0.709 nan 8.190 nan 0.000 0.426 202 T N 4.866 119.352 114.554 -0.113 0.000 2.794 202 T HA 0.591 4.944 4.350 0.005 0.000 0.280 202 T C -0.750 173.923 174.700 -0.046 0.000 0.987 202 T CA -0.316 61.737 62.100 -0.078 0.000 0.993 202 T CB 0.696 69.516 68.868 -0.079 0.000 0.939 202 T HN 0.756 nan 8.240 nan 0.000 0.449 203 H N 1.432 120.417 119.070 -0.141 0.000 3.079 203 H HA 0.183 4.741 4.556 0.004 0.000 0.356 203 H C 0.369 175.650 175.328 -0.079 0.000 1.221 203 H CA -0.452 55.511 56.048 -0.141 0.000 1.185 203 H CB 2.027 31.662 29.762 -0.212 0.000 1.882 203 H HN 0.690 nan 8.280 nan 0.000 0.543 204 Q N 2.218 121.663 119.800 -0.592 0.000 2.226 204 Q HA -0.049 4.294 4.340 0.005 0.000 0.204 204 Q C 1.359 177.357 176.000 -0.002 0.000 0.975 204 Q CA 1.835 57.477 55.803 -0.268 0.000 0.866 204 Q CB -0.117 28.398 28.738 -0.370 0.000 0.915 204 Q HN 0.793 nan 8.270 nan 0.000 0.440 205 G N -0.109 108.853 108.800 0.269 0.000 2.813 205 G HA2 0.114 4.077 3.960 0.005 0.000 0.209 205 G HA3 0.114 4.077 3.960 0.005 0.000 0.209 205 G C 0.217 175.202 174.900 0.143 0.000 1.150 205 G CA -0.177 45.071 45.100 0.247 0.000 0.785 205 G HN 0.157 nan 8.290 nan 0.000 0.535 206 L N 0.995 122.290 121.223 0.121 0.000 2.322 206 L HA 0.279 4.621 4.340 0.005 0.000 0.279 206 L C 1.626 178.505 176.870 0.016 0.000 1.036 206 L CA -0.547 54.319 54.840 0.044 0.000 0.807 206 L CB 2.064 44.134 42.059 0.019 0.000 1.226 206 L HN 0.128 nan 8.230 nan 0.000 0.433 207 S N -0.521 115.181 115.700 0.003 0.000 2.496 207 S HA 0.092 4.564 4.470 0.005 0.000 0.224 207 S C 0.553 175.143 174.600 -0.016 0.000 0.996 207 S CA 0.138 58.335 58.200 -0.005 0.000 0.927 207 S CB -0.042 63.155 63.200 -0.004 0.000 0.774 207 S HN 0.686 nan 8.310 nan 0.000 0.524 208 S N 0.399 116.086 115.700 -0.022 0.000 2.625 208 S HA 0.679 5.152 4.470 0.005 0.000 0.271 208 S C -3.398 171.177 174.600 -0.041 0.000 1.161 208 S CA -1.567 56.614 58.200 -0.031 0.000 0.820 208 S CB 0.521 63.702 63.200 -0.031 0.000 1.137 208 S HN 0.038 nan 8.310 nan 0.000 0.470 209 P HA 0.376 nan 4.420 nan 0.000 0.269 209 P C -1.241 176.016 177.300 -0.073 0.000 1.215 209 P CA -0.419 62.642 63.100 -0.065 0.000 0.780 209 P CB 0.368 32.027 31.700 -0.068 0.000 0.898 210 V N 2.505 122.363 119.914 -0.093 0.000 2.409 210 V HA 0.323 4.446 4.120 0.005 0.000 0.291 210 V C 0.009 176.031 176.094 -0.119 0.000 1.020 210 V CA -0.293 61.945 62.300 -0.103 0.000 0.848 210 V CB 1.756 33.507 31.823 -0.121 0.000 0.990 210 V HN 0.510 nan 8.190 nan 0.000 0.430 211 T N 4.810 119.303 114.554 -0.103 0.000 2.794 211 T HA 0.561 4.914 4.350 0.005 0.000 0.280 211 T C -0.365 174.278 174.700 -0.095 0.000 0.987 211 T CA -0.682 61.355 62.100 -0.104 0.000 0.993 211 T CB 1.392 70.213 68.868 -0.080 0.000 0.939 211 T HN 0.421 nan 8.240 nan 0.000 0.449 212 K N 2.290 122.631 120.400 -0.099 0.000 2.323 212 K HA 0.660 4.983 4.320 0.005 0.000 0.259 212 K C -0.443 176.157 176.600 -0.000 0.000 0.947 212 K CA -0.486 55.767 56.287 -0.056 0.000 0.819 212 K CB 1.380 33.831 32.500 -0.082 0.000 1.109 212 K HN 0.759 nan 8.250 nan 0.000 0.429 213 S N 1.677 117.402 115.700 0.042 0.000 2.661 213 S HA 0.857 5.330 4.470 0.005 0.000 0.285 213 S C -1.020 173.687 174.600 0.178 0.000 1.138 213 S CA -0.917 57.315 58.200 0.053 0.000 0.855 213 S CB 0.953 64.140 63.200 -0.022 0.000 1.136 213 S HN 0.420 nan 8.310 nan 0.000 0.484 214 F N -1.030 119.014 119.950 0.156 0.000 2.626 214 F HA 0.724 5.253 4.527 0.004 0.000 0.311 214 F C -1.330 174.580 175.800 0.183 0.000 1.088 214 F CA -1.132 56.957 58.000 0.149 0.000 0.949 214 F CB 0.990 40.083 39.000 0.154 0.000 1.322 214 F HN 0.455 nan 8.300 nan 0.000 0.461 215 N N 2.505 121.416 118.700 0.351 0.000 2.425 215 N HA 0.314 5.056 4.740 0.005 0.000 0.268 215 N C -0.292 175.455 175.510 0.395 0.000 0.991 215 N CA -0.641 52.569 53.050 0.266 0.000 0.931 215 N CB 1.950 40.527 38.487 0.149 0.000 1.130 215 N HN 0.782 nan 8.380 nan 0.000 0.493 216 R N 0.000 120.732 120.500 0.387 0.000 2.786 216 R HA 0.000 4.343 4.340 0.005 0.000 0.208 216 R CA 0.000 56.298 56.100 0.331 0.000 0.921 216 R CB 0.000 30.381 30.300 0.135 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535