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 1rmf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPLS LPVSLGDQAS ISCRSSQSLV HSNGNNYLHW YLQKSGQAPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFCSQSTHVP DATA SEQUENCE LTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.047 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 V N 3.103 122.972 119.914 -0.075 0.000 2.420 2 V HA -0.058 nan 4.120 nan 0.000 0.274 2 V C 0.025 176.103 176.094 -0.026 0.000 1.003 2 V CA 0.457 62.712 62.300 -0.076 0.000 1.092 2 V CB -0.663 31.093 31.823 -0.112 0.000 1.002 2 V HN 0.184 8.329 8.190 -0.076 0.000 0.473 3 V N 5.042 124.950 119.914 -0.010 0.000 2.530 3 V HA 0.462 nan 4.120 nan 0.000 0.282 3 V C -0.734 175.374 176.094 0.024 0.000 1.048 3 V CA -1.287 61.020 62.300 0.012 0.000 0.997 3 V CB 0.195 32.028 31.823 0.017 0.000 0.987 3 V HN -0.120 8.060 8.190 -0.017 0.000 0.477 4 M N 4.987 124.607 119.600 0.034 0.000 2.063 4 M HA 0.411 nan 4.480 nan 0.000 0.348 4 M C -0.463 175.872 176.300 0.059 0.000 1.180 4 M CA -2.069 53.259 55.300 0.046 0.000 1.059 4 M CB -1.475 31.140 32.600 0.025 0.000 1.544 4 M HN 0.322 8.634 8.290 0.036 0.000 0.447 5 T N 7.399 121.991 114.554 0.064 0.000 2.795 5 T HA 0.370 nan 4.350 nan 0.000 0.282 5 T C -1.703 173.046 174.700 0.081 0.000 0.980 5 T CA -0.315 61.824 62.100 0.064 0.000 1.012 5 T CB 1.380 70.278 68.868 0.050 0.000 0.936 5 T HN 0.614 8.895 8.240 0.068 0.000 0.457 6 Q N 5.869 125.719 119.800 0.083 0.000 2.330 6 Q HA 0.464 nan 4.340 nan 0.000 0.269 6 Q C -1.624 174.434 176.000 0.098 0.000 1.022 6 Q CA -1.505 54.364 55.803 0.110 0.000 0.796 6 Q CB 2.897 31.697 28.738 0.103 0.000 1.271 6 Q HN 0.373 8.687 8.270 0.073 0.000 0.450 7 S N 6.713 122.476 115.700 0.105 0.000 2.548 7 S HA 0.680 nan 4.470 nan 0.000 0.286 7 S C -2.480 172.164 174.600 0.074 0.000 1.098 7 S CA -2.977 55.267 58.200 0.074 0.000 0.930 7 S CB 1.140 64.372 63.200 0.054 0.000 1.070 7 S HN 0.011 8.399 8.310 0.130 0.000 0.480 8 P HA 0.262 nan 4.420 nan 0.000 0.284 8 P C -0.411 176.911 177.300 0.036 0.000 1.292 8 P CA -1.157 61.964 63.100 0.036 0.000 0.800 8 P CB 0.724 32.438 31.700 0.024 0.000 1.188 9 L N -1.748 119.488 121.223 0.022 0.000 2.068 9 L HA 0.023 nan 4.340 nan 0.000 0.204 9 L C 0.913 177.795 176.870 0.019 0.000 1.076 9 L CA 1.921 56.770 54.840 0.015 0.000 0.753 9 L CB -0.534 41.524 42.059 -0.001 0.000 0.910 9 L HN 0.079 8.319 8.230 0.015 0.000 0.439 10 S N -2.587 113.123 115.700 0.017 0.000 2.475 10 S HA 0.329 nan 4.470 nan 0.000 0.298 10 S C -1.877 172.746 174.600 0.038 0.000 1.119 10 S CA -1.064 57.154 58.200 0.030 0.000 1.085 10 S CB 0.998 64.207 63.200 0.015 0.000 1.028 10 S HN -0.611 7.705 8.310 0.010 0.000 0.489 11 L N 6.665 127.919 121.223 0.051 0.000 2.471 11 L HA 0.558 nan 4.340 nan 0.000 0.263 11 L C -2.850 174.057 176.870 0.062 0.000 0.985 11 L CA -2.698 52.167 54.840 0.040 0.000 0.868 11 L CB 2.772 44.838 42.059 0.011 0.000 1.203 11 L HN 0.247 8.516 8.230 0.065 0.000 0.429 12 P HA 0.179 nan 4.420 nan 0.000 0.275 12 P C -2.125 175.214 177.300 0.064 0.000 1.276 12 P CA -0.298 62.869 63.100 0.111 0.000 0.782 12 P CB -0.231 31.576 31.700 0.178 0.000 0.851 13 V N 5.500 125.440 119.914 0.043 0.000 2.680 13 V HA 0.344 nan 4.120 nan 0.000 0.309 13 V C -1.325 174.771 176.094 0.003 0.000 1.052 13 V CA -2.634 59.674 62.300 0.013 0.000 0.908 13 V CB 4.078 35.897 31.823 -0.007 0.000 1.001 13 V HN 0.618 8.839 8.190 0.052 0.000 0.431 14 S N 5.986 121.682 115.700 -0.008 0.000 2.576 14 S HA 0.028 nan 4.470 nan 0.000 0.276 14 S C -0.345 174.242 174.600 -0.022 0.000 1.339 14 S CA 0.305 58.494 58.200 -0.019 0.000 1.039 14 S CB 0.355 63.543 63.200 -0.020 0.000 0.902 14 S HN 0.235 8.541 8.310 -0.008 0.000 0.516 15 L N 1.439 122.648 121.223 -0.023 0.000 2.474 15 L HA -0.222 nan 4.340 nan 0.000 0.259 15 L C 1.420 178.273 176.870 -0.028 0.000 1.232 15 L CA 1.376 56.203 54.840 -0.022 0.000 0.821 15 L CB 0.254 42.303 42.059 -0.017 0.000 1.108 15 L HN 0.067 8.282 8.230 -0.025 0.000 0.495 16 G N 0.224 109.005 108.800 -0.032 0.000 2.435 16 G HA2 -0.510 nan 3.960 nan 0.000 0.245 16 G HA3 -0.510 nan 3.960 nan 0.000 0.245 16 G C -0.488 174.385 174.900 -0.045 0.000 1.073 16 G CA 0.357 45.435 45.100 -0.036 0.000 0.638 16 G HN 0.607 8.878 8.290 -0.032 0.000 0.521 17 D N 1.018 121.391 120.400 -0.045 0.000 2.377 17 D HA 0.138 nan 4.640 nan 0.000 0.245 17 D C -1.036 175.221 176.300 -0.072 0.000 1.196 17 D CA 0.392 54.362 54.000 -0.050 0.000 0.962 17 D CB 0.994 41.770 40.800 -0.040 0.000 1.127 17 D HN -0.652 7.578 8.370 -0.039 0.116 0.471 18 Q N -2.014 117.741 119.800 -0.075 0.000 2.230 18 Q HA 0.562 nan 4.340 nan 0.000 0.253 18 Q C -1.152 174.788 176.000 -0.101 0.000 0.919 18 Q CA -0.916 54.827 55.803 -0.100 0.000 0.908 18 Q CB 1.462 30.146 28.738 -0.090 0.000 1.245 18 Q HN 0.098 8.332 8.270 -0.061 0.000 0.437 19 A N 3.707 126.445 122.820 -0.137 0.000 2.485 19 A HA 0.476 nan 4.320 nan 0.000 0.292 19 A C -2.312 175.172 177.584 -0.166 0.000 1.147 19 A CA -1.021 50.934 52.037 -0.137 0.000 0.750 19 A CB 3.137 22.046 19.000 -0.152 0.000 1.331 19 A HN 0.503 8.552 8.150 -0.169 0.000 0.419 20 S N -2.349 113.261 115.700 -0.150 0.000 2.543 20 S HA 0.705 nan 4.470 nan 0.000 0.271 20 S C -1.489 173.034 174.600 -0.129 0.000 1.148 20 S CA -0.028 58.077 58.200 -0.157 0.000 0.914 20 S CB 2.785 65.922 63.200 -0.105 0.000 1.096 20 S HN 0.037 8.275 8.310 -0.120 0.000 0.471 21 I N 3.659 124.136 120.570 -0.155 0.000 2.465 21 I HA 0.179 nan 4.170 nan 0.000 0.291 21 I C -1.289 174.905 176.117 0.130 0.000 1.014 21 I CA -0.964 60.324 61.300 -0.021 0.000 1.093 21 I CB 3.097 41.082 38.000 -0.024 0.000 1.267 21 I HN 0.803 8.866 8.210 -0.245 0.000 0.431 22 S N 6.422 122.230 115.700 0.180 0.000 2.562 22 S HA 0.508 nan 4.470 nan 0.000 0.275 22 S C -1.853 172.960 174.600 0.354 0.000 1.281 22 S CA 0.326 58.666 58.200 0.233 0.000 1.045 22 S CB 1.133 64.411 63.200 0.131 0.000 0.962 22 S HN 0.018 8.412 8.310 0.139 0.000 0.503 23 C N 5.250 124.801 119.300 0.417 0.000 2.482 23 C HA 0.647 nan 4.460 nan 0.000 0.317 23 C C -2.362 172.818 174.990 0.316 0.000 1.197 23 C CA -1.592 57.617 59.018 0.318 0.000 1.432 23 C CB 2.194 30.061 27.740 0.212 0.000 2.062 23 C HN 0.871 9.360 8.230 0.433 0.000 0.471 24 R N 5.714 126.337 120.500 0.205 0.000 2.673 24 R HA 0.636 nan 4.340 nan 0.000 0.281 24 R C -2.189 174.195 176.300 0.139 0.000 0.991 24 R CA -1.375 54.815 56.100 0.151 0.000 0.896 24 R CB 4.487 34.828 30.300 0.069 0.000 1.201 24 R HN 0.979 9.343 8.270 0.156 0.000 0.457 25 S N 2.934 118.721 115.700 0.145 0.000 2.536 25 S HA 0.630 nan 4.470 nan 0.000 0.298 25 S C 0.441 175.073 174.600 0.053 0.000 1.083 25 S CA -1.786 56.483 58.200 0.114 0.000 0.995 25 S CB 2.131 65.445 63.200 0.190 0.000 1.058 25 S HN 0.177 8.562 8.310 0.125 0.000 0.488 26 S N 0.848 116.561 115.700 0.021 0.000 2.507 26 S HA -0.341 nan 4.470 nan 0.000 0.235 26 S C -0.428 174.162 174.600 -0.017 0.000 0.988 26 S CA 2.298 60.496 58.200 -0.003 0.000 0.944 26 S CB 0.263 63.455 63.200 -0.015 0.000 0.762 26 S HN 0.169 8.491 8.310 0.019 0.000 0.526 27 Q N -1.135 118.652 119.800 -0.022 0.000 2.315 27 Q HA 0.115 nan 4.340 nan 0.000 0.273 27 Q C -1.535 174.508 176.000 0.071 0.000 1.053 27 Q CA -1.840 53.945 55.803 -0.030 0.000 0.817 27 Q CB 3.159 31.790 28.738 -0.178 0.000 1.326 27 Q HN -0.648 7.564 8.270 -0.001 0.058 0.423 28 S N 2.072 117.838 115.700 0.111 0.000 2.573 28 S HA -0.241 nan 4.470 nan 0.000 0.297 28 S C 0.280 175.069 174.600 0.315 0.000 1.280 28 S CA 0.455 58.760 58.200 0.175 0.000 1.061 28 S CB 0.334 63.610 63.200 0.127 0.000 0.812 28 S HN 0.417 8.770 8.310 0.072 0.000 0.500 29 L N 5.088 126.517 121.223 0.345 0.000 2.791 29 L HA 0.141 nan 4.340 nan 0.000 0.239 29 L C -1.154 175.853 176.870 0.228 0.000 1.203 29 L CA -1.357 53.687 54.840 0.340 0.000 1.002 29 L CB -0.049 42.188 42.059 0.297 0.000 1.295 29 L HN -0.320 7.999 8.230 0.363 0.129 0.504 30 V N -0.540 119.499 119.914 0.209 0.000 2.389 30 V HA -0.012 nan 4.120 nan 0.000 0.264 30 V C -0.167 176.035 176.094 0.179 0.000 1.049 30 V CA -1.683 60.718 62.300 0.167 0.000 0.932 30 V CB -1.920 29.975 31.823 0.121 0.000 1.011 30 V HN -0.753 7.468 8.190 0.220 0.100 0.475 31 H N 6.871 126.012 119.070 0.119 0.000 2.547 31 H HA 0.177 nan 4.556 nan 0.000 0.362 31 H C 1.374 176.753 175.328 0.085 0.000 1.181 31 H CA -1.020 55.087 56.048 0.100 0.000 1.376 31 H CB 3.212 33.114 29.762 0.233 0.000 1.488 31 H HN -0.250 8.235 8.280 0.343 0.000 0.583 32 S N 5.091 120.474 115.700 -0.528 0.000 2.440 32 S HA -0.300 nan 4.470 nan 0.000 0.240 32 S C 0.378 174.814 174.600 -0.273 0.000 1.014 32 S CA 2.364 60.336 58.200 -0.381 0.000 0.980 32 S CB -0.297 62.668 63.200 -0.393 0.000 0.775 32 S HN 0.605 8.552 8.310 -0.605 0.000 0.499 33 N N -1.011 117.538 118.700 -0.252 0.000 2.336 33 N HA 0.033 nan 4.740 nan 0.000 0.189 33 N C 0.381 175.938 175.510 0.079 0.000 1.113 33 N CA -0.673 52.385 53.050 0.014 0.000 0.858 33 N CB -0.003 38.582 38.487 0.163 0.000 0.970 33 N HN -0.561 7.501 8.380 -0.450 0.048 0.471 34 G N -0.336 108.517 108.800 0.089 0.000 2.148 34 G HA2 -0.366 nan 3.960 nan 0.000 0.203 34 G HA3 -0.366 nan 3.960 nan 0.000 0.203 34 G C -1.372 173.558 174.900 0.049 0.000 0.993 34 G CA -0.111 45.029 45.100 0.066 0.000 0.661 34 G HN 0.314 8.472 8.290 0.087 0.185 0.518 35 N N -0.054 118.675 118.700 0.049 0.000 2.370 35 N HA 0.159 nan 4.740 nan 0.000 0.303 35 N C -1.448 173.872 175.510 -0.316 0.000 1.103 35 N CA -1.030 51.875 53.050 -0.241 0.000 0.848 35 N CB 2.665 40.805 38.487 -0.579 0.000 1.235 35 N HN -0.618 8.039 8.380 0.246 -0.130 0.496 36 N N 0.778 119.317 118.700 -0.269 0.000 2.422 36 N HA 0.151 nan 4.740 nan 0.000 0.264 36 N C -0.454 174.827 175.510 -0.381 0.000 1.063 36 N CA 0.375 53.331 53.050 -0.157 0.000 0.959 36 N CB 0.635 39.122 38.487 -0.001 0.000 1.087 36 N HN 0.401 8.640 8.380 -0.235 0.000 0.483 37 Y N 4.360 124.588 120.300 -0.120 0.000 2.888 37 Y HA 0.065 nan 4.550 nan 0.000 0.341 37 Y C -1.762 173.835 175.900 -0.505 0.000 1.241 37 Y CA -1.009 56.986 58.100 -0.175 0.000 1.440 37 Y CB -1.068 37.360 38.460 -0.053 0.000 1.517 37 Y HN -0.020 8.319 8.280 0.099 0.000 0.518 38 L N 1.093 121.929 121.223 -0.644 0.000 2.334 38 L HA 0.669 nan 4.340 nan 0.000 0.270 38 L C -2.309 173.927 176.870 -1.057 0.000 1.018 38 L CA -1.412 52.916 54.840 -0.852 0.000 0.811 38 L CB 3.540 45.036 42.059 -0.938 0.000 1.271 38 L HN -0.465 7.414 8.230 -0.508 0.046 0.443 39 H N -2.402 116.549 119.070 -0.198 0.000 3.037 39 H HA 0.467 nan 4.556 nan 0.000 0.355 39 H C -1.686 173.492 175.328 -0.249 0.000 1.263 39 H CA -1.162 54.806 56.048 -0.134 0.000 1.129 39 H CB 4.061 33.724 29.762 -0.166 0.000 1.861 39 H HN -0.385 7.546 8.280 -0.583 0.000 0.546 40 W N -2.066 119.182 121.300 -0.086 0.000 2.683 40 W HA 0.342 nan 4.660 nan 0.000 0.329 40 W C -1.845 174.588 176.519 -0.145 0.000 1.037 40 W CA -1.130 56.240 57.345 0.041 0.000 1.232 40 W CB 2.437 31.975 29.460 0.130 0.000 1.390 40 W HN 0.549 8.812 8.180 0.137 0.000 0.465 41 Y N -0.035 120.477 120.300 0.353 0.000 2.509 41 Y HA 0.701 nan 4.550 nan 0.000 0.341 41 Y C -1.552 174.450 175.900 0.171 0.000 1.038 41 Y CA -1.613 56.618 58.100 0.219 0.000 1.089 41 Y CB 3.385 41.954 38.460 0.182 0.000 1.241 41 Y HN 0.879 9.439 8.280 0.664 0.118 0.468 42 L N 0.174 121.493 121.223 0.160 0.000 2.349 42 L HA 0.541 nan 4.340 nan 0.000 0.278 42 L C -2.178 174.714 176.870 0.038 0.000 0.996 42 L CA -1.299 53.488 54.840 -0.089 0.000 0.825 42 L CB 2.726 44.636 42.059 -0.249 0.000 1.243 42 L HN 0.491 8.820 8.230 0.165 0.000 0.412 43 Q N 6.340 126.191 119.800 0.086 0.000 2.368 43 Q HA 0.350 nan 4.340 nan 0.000 0.263 43 Q C -1.665 174.365 176.000 0.052 0.000 1.009 43 Q CA -1.612 54.250 55.803 0.099 0.000 0.818 43 Q CB 2.498 31.354 28.738 0.196 0.000 1.239 43 Q HN 0.753 9.065 8.270 0.071 0.000 0.464 44 K N 6.058 126.477 120.400 0.031 0.000 2.154 44 K HA 0.096 nan 4.320 nan 0.000 0.264 44 K C -0.458 176.166 176.600 0.039 0.000 1.008 44 K CA -0.992 55.313 56.287 0.031 0.000 0.937 44 K CB 1.132 33.648 32.500 0.027 0.000 1.002 44 K HN 0.475 8.742 8.250 0.028 0.000 0.469 45 S N 1.991 117.716 115.700 0.043 0.000 2.737 45 S HA -0.303 nan 4.470 nan 0.000 0.315 45 S C 1.070 175.690 174.600 0.033 0.000 1.236 45 S CA 2.086 60.312 58.200 0.043 0.000 1.093 45 S CB -0.541 62.685 63.200 0.045 0.000 0.832 45 S HN 0.455 8.792 8.310 0.045 0.000 0.507 46 G N 4.542 113.359 108.800 0.029 0.000 2.159 46 G HA2 -0.383 nan 3.960 nan 0.000 0.256 46 G HA3 -0.383 nan 3.960 nan 0.000 0.256 46 G C -0.959 173.949 174.900 0.013 0.000 0.977 46 G CA 0.049 45.161 45.100 0.019 0.000 0.652 46 G HN 0.414 8.723 8.290 0.031 0.000 0.531 47 Q N -0.033 119.775 119.800 0.014 0.000 2.418 47 Q HA 0.269 nan 4.340 nan 0.000 0.276 47 Q C -1.460 174.538 176.000 -0.004 0.000 1.081 47 Q CA -1.465 54.343 55.803 0.007 0.000 0.864 47 Q CB 3.467 32.214 28.738 0.015 0.000 1.384 47 Q HN -0.126 8.119 8.270 0.020 0.037 0.467 48 A N 0.329 123.141 122.820 -0.013 0.000 2.310 48 A HA 0.345 nan 4.320 nan 0.000 0.299 48 A C -1.936 175.632 177.584 -0.026 0.000 1.147 48 A CA -1.570 50.444 52.037 -0.038 0.000 0.818 48 A CB -1.025 17.950 19.000 -0.042 0.000 1.096 48 A HN 0.193 8.339 8.150 -0.006 0.000 0.495 49 P HA -0.082 nan 4.420 nan 0.000 0.265 49 P C -1.715 175.614 177.300 0.049 0.000 1.187 49 P CA 0.088 63.184 63.100 -0.008 0.000 0.766 49 P CB 0.380 31.993 31.700 -0.145 0.000 0.820 50 K N 3.512 123.983 120.400 0.119 0.000 2.378 50 K HA 0.205 nan 4.320 nan 0.000 0.252 50 K C -1.351 175.325 176.600 0.127 0.000 0.931 50 K CA -1.195 55.154 56.287 0.103 0.000 0.794 50 K CB 2.574 35.111 32.500 0.061 0.000 1.181 50 K HN -0.111 8.214 8.250 0.125 0.000 0.425 51 L N 5.680 126.897 121.223 -0.010 0.000 2.483 51 L HA 0.153 nan 4.340 nan 0.000 0.275 51 L C -1.409 175.358 176.870 -0.172 0.000 1.220 51 L CA 1.405 56.062 54.840 -0.305 0.000 0.833 51 L CB 0.482 42.179 42.059 -0.603 0.000 1.102 51 L HN 0.129 8.318 8.230 -0.069 0.000 0.490 52 L N 3.579 124.712 121.223 -0.149 0.000 2.953 52 L HA 0.351 nan 4.340 nan 0.000 0.258 52 L C -1.502 175.368 176.870 0.000 0.000 1.100 52 L CA 0.443 55.238 54.840 -0.076 0.000 0.971 52 L CB 3.349 45.333 42.059 -0.126 0.000 1.474 52 L HN 0.667 8.751 8.230 -0.243 0.000 0.540 53 I N -3.780 116.830 120.570 0.066 0.000 2.743 53 I HA 0.280 nan 4.170 nan 0.000 0.292 53 I C -2.917 173.331 176.117 0.219 0.000 1.343 53 I CA -0.138 61.242 61.300 0.133 0.000 1.038 53 I CB 4.183 42.249 38.000 0.109 0.000 1.311 53 I HN -0.748 7.463 8.210 0.000 0.000 0.426 54 Y N 1.580 121.940 120.300 0.100 0.000 2.581 54 Y HA 0.814 nan 4.550 nan 0.000 0.345 54 Y C -1.513 174.457 175.900 0.116 0.000 1.036 54 Y CA -2.384 55.825 58.100 0.182 0.000 1.042 54 Y CB 3.119 41.656 38.460 0.128 0.000 1.289 54 Y HN 0.723 8.798 8.280 -0.162 0.108 0.471 55 K N 0.043 120.555 120.400 0.186 0.000 6.566 55 K HA -0.435 nan 4.320 nan 0.000 0.190 55 K C -0.990 175.533 176.600 -0.129 0.000 1.368 55 K CA 2.257 58.506 56.287 -0.064 0.000 0.785 55 K CB -0.975 31.446 32.500 -0.132 0.000 0.561 55 K HN 0.080 8.521 8.250 0.318 0.000 0.557 56 V N -1.188 118.667 119.914 -0.099 0.000 3.305 56 V HA 0.140 nan 4.120 nan 0.000 0.247 56 V C -0.952 175.144 176.094 0.003 0.000 1.426 56 V CA 1.538 63.820 62.300 -0.030 0.000 1.162 56 V CB 1.338 33.175 31.823 0.023 0.000 0.961 56 V HN 0.330 8.449 8.190 -0.118 0.000 0.449 57 S N -4.463 111.197 115.700 -0.066 0.000 2.666 57 S HA 0.025 nan 4.470 nan 0.000 0.239 57 S C -0.656 173.859 174.600 -0.141 0.000 1.031 57 S CA -0.296 57.862 58.200 -0.070 0.000 1.015 57 S CB 1.193 64.365 63.200 -0.048 0.000 0.981 57 S HN -0.283 7.966 8.310 -0.102 0.000 0.547 58 N N 3.724 122.242 118.700 -0.303 0.000 2.434 58 N HA 0.084 nan 4.740 nan 0.000 0.272 58 N C -0.944 174.392 175.510 -0.290 0.000 1.040 58 N CA -0.527 52.248 53.050 -0.459 0.000 0.956 58 N CB 0.684 38.482 38.487 -1.149 0.000 1.108 58 N HN -0.436 7.745 8.380 -0.332 0.000 0.481 59 R N 2.230 122.681 120.500 -0.082 0.000 2.490 59 R HA 0.166 nan 4.340 nan 0.000 0.278 59 R C -0.929 175.515 176.300 0.240 0.000 1.069 59 R CA 0.132 56.270 56.100 0.064 0.000 1.080 59 R CB 1.140 31.473 30.300 0.055 0.000 1.030 59 R HN 0.366 8.589 8.270 -0.078 0.000 0.491 60 F N 2.789 122.818 119.950 0.130 0.000 2.364 60 F HA 0.123 nan 4.527 nan 0.000 0.316 60 F C -0.674 175.179 175.800 0.089 0.000 1.133 60 F CA -2.034 56.076 58.000 0.183 0.000 1.051 60 F CB 2.057 41.125 39.000 0.113 0.000 1.342 60 F HN -0.467 8.027 8.300 0.323 0.000 0.507 61 S N 2.340 117.459 115.700 -0.968 0.000 2.596 61 S HA -0.228 nan 4.470 nan 0.000 0.298 61 S C 0.354 174.791 174.600 -0.272 0.000 1.255 61 S CA 2.116 59.947 58.200 -0.614 0.000 1.083 61 S CB -0.135 62.575 63.200 -0.817 0.000 0.837 61 S HN 0.298 7.248 8.310 -2.267 0.000 0.499 62 G N 2.641 111.365 108.800 -0.126 0.000 2.249 62 G HA2 -0.458 nan 3.960 nan 0.000 0.273 62 G HA3 -0.458 nan 3.960 nan 0.000 0.273 62 G C -0.810 174.093 174.900 0.006 0.000 1.036 62 G CA 0.232 45.305 45.100 -0.046 0.000 0.824 62 G HN 0.173 8.395 8.290 -0.114 0.000 0.504 63 V N 2.510 122.437 119.914 0.021 0.000 2.461 63 V HA 0.180 nan 4.120 nan 0.000 0.275 63 V C -1.031 175.119 176.094 0.094 0.000 1.047 63 V CA -3.089 59.233 62.300 0.036 0.000 0.955 63 V CB 0.295 32.120 31.823 0.004 0.000 0.988 63 V HN -0.550 7.618 8.190 0.008 0.026 0.471 64 P HA -0.126 nan 4.420 nan 0.000 0.263 64 P C -0.224 177.214 177.300 0.231 0.000 1.168 64 P CA -0.201 63.020 63.100 0.201 0.000 0.759 64 P CB 0.881 32.740 31.700 0.264 0.000 0.782 65 D N 0.374 120.853 120.400 0.130 0.000 2.417 65 D HA -0.242 nan 4.640 nan 0.000 0.225 65 D C 0.045 176.396 176.300 0.085 0.000 0.983 65 D CA 1.130 55.187 54.000 0.095 0.000 0.949 65 D CB -0.256 40.574 40.800 0.049 0.000 0.879 65 D HN 0.320 8.748 8.370 0.097 0.000 0.520 66 R N -4.949 115.603 120.500 0.087 0.000 2.334 66 R HA -0.013 nan 4.340 nan 0.000 0.220 66 R C -0.170 176.017 176.300 -0.187 0.000 0.917 66 R CA -0.131 55.922 56.100 -0.079 0.000 1.073 66 R CB -0.301 29.885 30.300 -0.190 0.000 1.056 66 R HN -0.570 7.689 8.270 0.178 0.118 0.506 67 F N 0.486 120.422 119.950 -0.023 0.000 2.444 67 F HA 0.352 nan 4.527 nan 0.000 0.342 67 F C -1.593 174.166 175.800 -0.069 0.000 1.121 67 F CA -0.757 57.212 58.000 -0.052 0.000 0.997 67 F CB 0.957 39.945 39.000 -0.019 0.000 1.130 67 F HN -0.908 7.551 8.300 0.356 0.055 0.454 68 S N 1.316 117.043 115.700 0.046 0.000 2.747 68 S HA 0.307 nan 4.470 nan 0.000 0.300 68 S C -1.036 173.540 174.600 -0.039 0.000 1.121 68 S CA -1.333 56.866 58.200 -0.001 0.000 0.995 68 S CB 2.413 65.593 63.200 -0.033 0.000 1.113 68 S HN 0.464 8.768 8.310 -0.010 0.000 0.547 69 G N -0.226 108.556 108.800 -0.029 0.000 2.719 69 G HA2 0.371 nan 3.960 nan 0.000 0.298 69 G HA3 0.371 nan 3.960 nan 0.000 0.298 69 G C -2.103 172.813 174.900 0.027 0.000 1.433 69 G CA 0.048 45.135 45.100 -0.021 0.000 1.034 69 G HN -0.170 8.110 8.290 -0.016 0.000 0.517 70 S N 1.247 116.997 115.700 0.083 0.000 2.536 70 S HA 0.433 nan 4.470 nan 0.000 0.271 70 S C -1.510 173.222 174.600 0.220 0.000 1.134 70 S CA -0.790 57.473 58.200 0.105 0.000 0.897 70 S CB 3.387 66.617 63.200 0.050 0.000 1.094 70 S HN 0.186 8.557 8.310 0.103 0.000 0.473 71 G N 1.094 110.021 108.800 0.213 0.000 2.341 71 G HA2 0.102 nan 3.960 nan 0.000 0.293 71 G HA3 0.102 nan 3.960 nan 0.000 0.293 71 G C -2.519 172.510 174.900 0.214 0.000 1.298 71 G CA 0.668 45.921 45.100 0.255 0.000 0.868 71 G HN -0.126 8.253 8.290 0.149 0.000 0.540 72 S N -0.186 115.523 115.700 0.014 0.000 2.582 72 S HA 0.269 nan 4.470 nan 0.000 0.296 72 S C -0.429 174.113 174.600 -0.096 0.000 1.118 72 S CA 0.357 58.608 58.200 0.085 0.000 0.947 72 S CB 1.506 64.718 63.200 0.019 0.000 1.131 72 S HN -0.025 8.012 8.310 -0.456 0.000 0.453 73 G N 5.907 114.822 108.800 0.192 0.000 4.430 73 G HA2 -0.506 nan 3.960 nan 0.000 0.332 73 G HA3 -0.506 nan 3.960 nan 0.000 0.332 73 G C 0.572 175.498 174.900 0.042 0.000 1.338 73 G CA 2.366 47.551 45.100 0.141 0.000 1.024 73 G HN 0.637 9.551 8.290 0.417 -0.374 0.750 74 T N -0.878 113.521 114.554 -0.259 0.000 2.985 74 T HA 0.206 nan 4.350 nan 0.000 0.254 74 T C -0.663 173.723 174.700 -0.523 0.000 1.021 74 T CA 0.053 62.002 62.100 -0.251 0.000 0.957 74 T CB 1.356 70.171 68.868 -0.088 0.000 1.047 74 T HN -0.131 7.938 8.240 -0.259 0.016 0.511 75 D N 2.569 122.446 120.400 -0.873 0.000 2.502 75 D HA 0.766 nan 4.640 nan 0.000 0.249 75 D C -2.436 173.362 176.300 -0.838 0.000 1.092 75 D CA 0.200 53.819 54.000 -0.634 0.000 0.839 75 D CB 3.650 44.275 40.800 -0.291 0.000 1.264 75 D HN -0.721 7.102 8.370 -0.912 0.000 0.511 76 F N 1.443 121.466 119.950 0.120 0.000 2.613 76 F HA 0.650 nan 4.527 nan 0.000 0.310 76 F C -1.609 174.329 175.800 0.229 0.000 1.085 76 F CA -1.446 56.660 58.000 0.175 0.000 0.945 76 F CB 4.754 43.896 39.000 0.238 0.000 1.298 76 F HN 0.450 8.806 8.300 0.093 0.000 0.455 77 T N 1.847 116.611 114.554 0.351 0.000 3.032 77 T HA 0.556 nan 4.350 nan 0.000 0.312 77 T C -2.418 172.220 174.700 -0.103 0.000 1.078 77 T CA 0.256 62.440 62.100 0.139 0.000 1.028 77 T CB 2.665 71.564 68.868 0.051 0.000 1.091 77 T HN 0.617 9.060 8.240 0.339 0.000 0.457 78 L N 4.516 125.443 121.223 -0.494 0.000 2.307 78 L HA 0.522 nan 4.340 nan 0.000 0.282 78 L C -2.148 174.500 176.870 -0.371 0.000 1.051 78 L CA -1.336 53.096 54.840 -0.680 0.000 0.804 78 L CB 2.366 43.686 42.059 -1.232 0.000 1.197 78 L HN 0.173 8.097 8.230 -0.510 0.000 0.431 79 K N 4.691 124.943 120.400 -0.245 0.000 2.426 79 K HA 0.798 nan 4.320 nan 0.000 0.251 79 K C -1.587 174.881 176.600 -0.219 0.000 0.941 79 K CA -1.051 55.116 56.287 -0.199 0.000 0.808 79 K CB 3.783 36.203 32.500 -0.134 0.000 1.265 79 K HN -0.392 7.733 8.250 -0.208 0.000 0.432 80 I N 0.822 121.229 120.570 -0.271 0.000 2.533 80 I HA 0.482 nan 4.170 nan 0.000 0.290 80 I C -0.100 175.853 176.117 -0.272 0.000 1.056 80 I CA -1.569 59.494 61.300 -0.396 0.000 1.057 80 I CB 2.782 40.440 38.000 -0.568 0.000 1.240 80 I HN 0.635 8.703 8.210 -0.237 0.000 0.423 81 S N 6.375 121.934 115.700 -0.234 0.000 2.388 81 S HA -0.137 nan 4.470 nan 0.000 0.223 81 S C 0.082 174.598 174.600 -0.140 0.000 1.034 81 S CA 1.709 59.818 58.200 -0.153 0.000 0.963 81 S CB 0.726 63.858 63.200 -0.112 0.000 0.827 81 S HN 0.058 8.209 8.310 -0.265 0.000 0.481 82 R N 0.592 120.998 120.500 -0.155 0.000 2.412 82 R HA 0.130 nan 4.340 nan 0.000 0.304 82 R C -1.305 174.914 176.300 -0.134 0.000 1.066 82 R CA -0.823 55.208 56.100 -0.115 0.000 0.923 82 R CB 1.391 31.642 30.300 -0.082 0.000 1.156 82 R HN -0.568 7.588 8.270 -0.189 0.000 0.513 83 V N 7.128 126.971 119.914 -0.118 0.000 2.529 83 V HA -0.158 nan 4.120 nan 0.000 0.292 83 V C -1.010 175.058 176.094 -0.045 0.000 1.028 83 V CA 1.257 63.500 62.300 -0.095 0.000 1.074 83 V CB 0.110 31.891 31.823 -0.070 0.000 0.958 83 V HN 0.758 8.773 8.190 -0.103 0.112 0.481 84 E N 6.689 126.880 120.200 -0.016 0.000 2.320 84 E HA 0.374 nan 4.350 nan 0.000 0.264 84 E C 0.071 176.697 176.600 0.043 0.000 0.923 84 E CA -1.795 54.613 56.400 0.013 0.000 0.796 84 E CB 4.059 33.769 29.700 0.017 0.000 1.262 84 E HN -0.103 8.543 8.360 -0.015 -0.296 0.428 85 A N 2.030 124.870 122.820 0.035 0.000 1.940 85 A HA -0.376 nan 4.320 nan 0.000 0.221 85 A C 0.998 178.618 177.584 0.060 0.000 1.190 85 A CA 3.300 55.361 52.037 0.039 0.000 0.647 85 A CB -0.423 18.592 19.000 0.026 0.000 0.821 85 A HN 0.594 8.758 8.150 0.023 0.000 0.457 86 E N -5.028 115.216 120.200 0.074 0.000 2.438 86 E HA -0.137 nan 4.350 nan 0.000 0.192 86 E C 0.331 177.013 176.600 0.137 0.000 1.110 86 E CA 0.942 57.396 56.400 0.091 0.000 0.893 86 E CB -1.164 28.589 29.700 0.088 0.000 0.990 86 E HN 0.130 8.516 8.360 0.069 0.016 0.490 87 D N -0.298 120.197 120.400 0.159 0.000 2.433 87 D HA 0.239 nan 4.640 nan 0.000 0.211 87 D C -1.063 175.393 176.300 0.260 0.000 1.114 87 D CA -0.222 53.932 54.000 0.258 0.000 0.837 87 D CB 0.800 41.762 40.800 0.270 0.000 0.984 87 D HN 0.222 8.487 8.370 0.123 0.179 0.505 88 L N 0.118 121.441 121.223 0.168 0.000 2.380 88 L HA 0.129 nan 4.340 nan 0.000 0.273 88 L C -0.220 176.734 176.870 0.140 0.000 1.138 88 L CA 0.454 55.393 54.840 0.165 0.000 0.832 88 L CB -1.007 41.115 42.059 0.105 0.000 1.124 88 L HN -0.998 7.309 8.230 0.127 0.000 0.454 89 G N -0.322 108.573 108.800 0.160 0.000 2.333 89 G HA2 0.021 nan 3.960 nan 0.000 0.288 89 G HA3 0.021 nan 3.960 nan 0.000 0.288 89 G C -2.567 172.382 174.900 0.080 0.000 1.286 89 G CA 0.110 45.251 45.100 0.069 0.000 0.865 89 G HN -0.616 7.817 8.290 0.237 0.000 0.506 90 V N 1.215 121.120 119.914 -0.014 0.000 2.394 90 V HA 0.545 nan 4.120 nan 0.000 0.282 90 V C -0.836 175.152 176.094 -0.176 0.000 1.031 90 V CA -1.155 61.101 62.300 -0.074 0.000 0.881 90 V CB 0.586 32.300 31.823 -0.182 0.000 0.982 90 V HN -0.221 7.958 8.190 -0.018 0.000 0.451 91 Y N 6.441 126.708 120.300 -0.056 0.000 2.308 91 Y HA 0.486 nan 4.550 nan 0.000 0.329 91 Y C -0.639 175.239 175.900 -0.037 0.000 1.111 91 Y CA -0.929 57.262 58.100 0.151 0.000 1.179 91 Y CB 1.091 39.754 38.460 0.339 0.000 1.201 91 Y HN -0.295 8.199 8.280 0.357 0.000 0.483 92 F N 0.964 121.144 119.950 0.383 0.000 2.593 92 F HA 0.632 nan 4.527 nan 0.000 0.320 92 F C -1.366 174.489 175.800 0.092 0.000 1.060 92 F CA -1.430 56.714 58.000 0.239 0.000 0.940 92 F CB 4.766 43.912 39.000 0.244 0.000 1.268 92 F HN 0.604 9.268 8.300 0.607 0.000 0.475 93 C N -1.891 117.450 119.300 0.069 0.000 2.802 93 C HA 0.844 nan 4.460 nan 0.000 0.307 93 C C -2.120 172.835 174.990 -0.059 0.000 1.222 93 C CA -3.242 55.557 59.018 -0.365 0.000 1.580 93 C CB 3.503 30.567 27.740 -1.127 0.000 2.119 93 C HN 0.711 9.064 8.230 0.206 0.000 0.479 94 S N -0.214 115.426 115.700 -0.100 0.000 2.661 94 S HA 0.743 nan 4.470 nan 0.000 0.285 94 S C -2.527 171.941 174.600 -0.219 0.000 1.138 94 S CA -1.726 56.338 58.200 -0.227 0.000 0.855 94 S CB 3.071 66.107 63.200 -0.274 0.000 1.136 94 S HN 0.005 8.213 8.310 -0.171 0.000 0.484 95 Q N -0.078 119.604 119.800 -0.198 0.000 2.321 95 Q HA 0.504 nan 4.340 nan 0.000 0.270 95 Q C -0.006 175.973 176.000 -0.035 0.000 1.032 95 Q CA -1.420 54.311 55.803 -0.121 0.000 0.784 95 Q CB 2.055 30.767 28.738 -0.043 0.000 1.264 95 Q HN -0.143 7.969 8.270 -0.264 0.000 0.448 96 S N 4.372 120.107 115.700 0.058 0.000 2.524 96 S HA 0.197 nan 4.470 nan 0.000 0.215 96 S C 0.521 175.035 174.600 -0.143 0.000 0.986 96 S CA 1.375 59.574 58.200 -0.001 0.000 0.911 96 S CB 0.227 63.473 63.200 0.077 0.000 0.805 96 S HN 0.668 9.041 8.310 0.106 0.000 0.501 97 T N 2.974 117.456 114.554 -0.120 0.000 2.897 97 T HA -0.224 nan 4.350 nan 0.000 0.271 97 T C -0.454 173.976 174.700 -0.450 0.000 1.084 97 T CA 2.987 64.899 62.100 -0.314 0.000 1.123 97 T CB 0.137 68.891 68.868 -0.189 0.000 0.865 97 T HN -0.095 8.104 8.240 0.012 0.048 0.496 98 H N -1.226 117.811 119.070 -0.054 0.000 2.806 98 H HA 0.177 nan 4.556 nan 0.000 0.367 98 H C -1.838 173.456 175.328 -0.056 0.000 1.136 98 H CA -0.812 55.215 56.048 -0.036 0.000 1.178 98 H CB 3.275 33.034 29.762 -0.004 0.000 1.718 98 H HN -0.380 8.019 8.280 0.018 -0.109 0.540 99 V N 2.300 122.246 119.914 0.053 0.000 2.567 99 V HA 0.167 nan 4.120 nan 0.000 0.289 99 V C -0.611 175.494 176.094 0.019 0.000 1.049 99 V CA -2.617 59.688 62.300 0.008 0.000 0.969 99 V CB 0.285 32.100 31.823 -0.014 0.000 0.995 99 V HN 0.377 8.604 8.190 0.062 0.000 0.471 100 P HA 0.164 nan 4.420 nan 0.000 0.274 100 P C -2.062 175.219 177.300 -0.033 0.000 1.256 100 P CA -0.532 62.559 63.100 -0.017 0.000 0.795 100 P CB 0.936 32.629 31.700 -0.012 0.000 1.038 101 L N -1.642 119.539 121.223 -0.070 0.000 2.417 101 L HA 0.108 nan 4.340 nan 0.000 0.268 101 L C 0.392 177.153 176.870 -0.182 0.000 1.158 101 L CA 0.418 55.168 54.840 -0.149 0.000 0.819 101 L CB 0.716 42.636 42.059 -0.233 0.000 1.112 101 L HN 0.185 8.378 8.230 -0.061 0.000 0.458 102 T N -0.790 113.617 114.554 -0.245 0.000 2.907 102 T HA 0.311 nan 4.350 nan 0.000 0.292 102 T C -1.361 173.110 174.700 -0.383 0.000 1.043 102 T CA -1.616 60.373 62.100 -0.185 0.000 1.003 102 T CB 2.644 71.473 68.868 -0.065 0.000 1.084 102 T HN 0.185 8.283 8.240 -0.237 0.000 0.483 103 F N 0.790 120.728 119.950 -0.019 0.000 2.469 103 F HA 0.489 nan 4.527 nan 0.000 0.332 103 F C 0.406 176.246 175.800 0.067 0.000 1.103 103 F CA -1.375 56.624 58.000 -0.000 0.000 0.979 103 F CB 2.704 41.654 39.000 -0.083 0.000 1.137 103 F HN 0.256 8.646 8.300 0.151 0.000 0.463 104 G N 1.405 110.350 108.800 0.242 0.000 2.699 104 G HA2 -0.108 nan 3.960 nan 0.000 0.246 104 G HA3 -0.108 nan 3.960 nan 0.000 0.246 104 G C -0.364 174.695 174.900 0.266 0.000 1.219 104 G CA -0.348 44.859 45.100 0.178 0.000 0.866 104 G HN 0.645 8.953 8.290 0.212 0.109 0.572 105 G N -0.767 108.128 108.800 0.158 0.000 2.470 105 G HA2 -0.246 nan 3.960 nan 0.000 0.220 105 G HA3 -0.246 nan 3.960 nan 0.000 0.220 105 G C -0.404 174.528 174.900 0.054 0.000 1.121 105 G CA -0.067 45.114 45.100 0.136 0.000 0.766 105 G HN 0.165 8.524 8.290 0.115 0.000 0.553 106 G N -1.386 107.357 108.800 -0.096 0.000 2.697 106 G HA2 -0.258 nan 3.960 nan 0.000 0.686 106 G HA3 -0.258 nan 3.960 nan 0.000 0.686 106 G C -1.507 173.303 174.900 -0.149 0.000 1.179 106 G CA -0.750 44.084 45.100 -0.444 0.000 0.765 106 G HN -0.818 7.678 8.290 -0.003 -0.208 0.649 107 T N 2.310 116.816 114.554 -0.081 0.000 3.038 107 T HA 0.122 nan 4.350 nan 0.000 0.344 107 T C -0.832 173.930 174.700 0.104 0.000 1.054 107 T CA -0.152 61.979 62.100 0.052 0.000 1.092 107 T CB 1.506 70.452 68.868 0.130 0.000 1.031 107 T HN -0.078 8.081 8.240 -0.134 0.000 0.482 108 K N 7.578 128.014 120.400 0.059 0.000 2.349 108 K HA 0.295 nan 4.320 nan 0.000 0.289 108 K C -1.843 174.828 176.600 0.119 0.000 1.064 108 K CA -0.575 55.769 56.287 0.093 0.000 0.947 108 K CB 1.137 33.673 32.500 0.059 0.000 1.007 108 K HN 0.481 8.749 8.250 0.030 0.000 0.478 109 L N 8.271 129.597 121.223 0.172 0.000 2.261 109 L HA 0.214 nan 4.340 nan 0.000 0.289 109 L C -1.887 175.061 176.870 0.131 0.000 1.059 109 L CA -0.624 54.302 54.840 0.142 0.000 0.816 109 L CB 0.870 43.041 42.059 0.186 0.000 1.191 109 L HN 0.186 8.555 8.230 0.233 0.000 0.431 110 E N 4.588 124.860 120.200 0.120 0.000 2.303 110 E HA 0.606 nan 4.350 nan 0.000 0.254 110 E C -0.863 175.794 176.600 0.096 0.000 0.979 110 E CA -2.884 53.593 56.400 0.128 0.000 0.843 110 E CB 2.803 32.623 29.700 0.200 0.000 1.245 110 E HN 0.157 8.583 8.360 0.110 0.000 0.413 111 I N -2.072 118.534 120.570 0.061 0.000 2.499 111 I HA 0.318 nan 4.170 nan 0.000 0.296 111 I C -0.944 175.165 176.117 -0.013 0.000 0.992 111 I CA -2.041 59.259 61.300 -0.000 0.000 1.297 111 I CB 0.163 38.125 38.000 -0.064 0.000 1.410 111 I HN 0.380 9.003 8.210 0.059 -0.378 0.507 112 K N 5.632 126.016 120.400 -0.027 0.000 2.293 112 K HA 0.338 nan 4.320 nan 0.000 0.267 112 K C -1.782 174.723 176.600 -0.158 0.000 1.010 112 K CA -1.320 54.957 56.287 -0.017 0.000 0.875 112 K CB 1.025 33.559 32.500 0.056 0.000 1.106 112 K HN -0.149 8.086 8.250 -0.025 0.000 0.450 113 R N 3.319 123.575 120.500 -0.406 0.000 3.328 113 R HA 0.367 nan 4.340 nan 0.000 0.232 113 R C -1.459 174.723 176.300 -0.196 0.000 1.606 113 R CA -1.735 54.159 56.100 -0.345 0.000 1.025 113 R CB 1.088 31.106 30.300 -0.471 0.000 1.701 113 R HN -0.070 7.793 8.270 -0.679 0.000 0.526 114 A N -1.142 121.619 122.820 -0.099 0.000 2.282 114 A HA 0.230 nan 4.320 nan 0.000 0.319 114 A C -0.815 176.883 177.584 0.190 0.000 1.121 114 A CA -0.887 51.185 52.037 0.058 0.000 0.836 114 A CB 0.715 19.738 19.000 0.039 0.000 1.146 114 A HN 0.155 8.222 8.150 -0.137 0.000 0.494 115 D N -0.481 120.064 120.400 0.242 0.000 2.458 115 D HA -0.057 nan 4.640 nan 0.000 0.243 115 D C -1.303 175.148 176.300 0.253 0.000 1.146 115 D CA 0.829 55.016 54.000 0.312 0.000 0.877 115 D CB 0.417 41.358 40.800 0.236 0.000 1.176 115 D HN 0.014 8.494 8.370 0.184 0.000 0.461 116 A N 2.458 125.465 122.820 0.312 0.000 2.374 116 A HA 0.222 nan 4.320 nan 0.000 0.305 116 A C -1.980 175.728 177.584 0.207 0.000 1.053 116 A CA -1.239 50.928 52.037 0.217 0.000 0.726 116 A CB 2.937 22.048 19.000 0.186 0.000 1.229 116 A HN 0.056 8.467 8.150 0.435 0.000 0.431 117 A N 2.925 125.816 122.820 0.117 0.000 2.363 117 A HA 0.423 nan 4.320 nan 0.000 0.270 117 A C -1.501 176.088 177.584 0.008 0.000 1.121 117 A CA -2.881 49.162 52.037 0.011 0.000 0.800 117 A CB -0.604 18.416 19.000 0.034 0.000 1.052 117 A HN 0.364 8.579 8.150 0.110 0.000 0.493 118 P HA -0.123 nan 4.420 nan 0.000 0.265 118 P C -0.930 176.386 177.300 0.026 0.000 1.187 118 P CA -0.079 63.036 63.100 0.024 0.000 0.766 118 P CB 0.166 31.738 31.700 -0.214 0.000 0.820 119 T N 5.361 119.964 114.554 0.081 0.000 2.728 119 T HA 0.204 nan 4.350 nan 0.000 0.296 119 T C -0.725 174.010 174.700 0.058 0.000 0.940 119 T CA 0.430 62.565 62.100 0.058 0.000 1.013 119 T CB 0.435 69.348 68.868 0.074 0.000 0.912 119 T HN 0.345 8.560 8.240 0.137 0.107 0.484 120 V N 6.143 126.065 119.914 0.013 0.000 2.439 120 V HA 0.521 nan 4.120 nan 0.000 0.282 120 V C -0.756 175.331 176.094 -0.012 0.000 1.039 120 V CA -1.056 61.243 62.300 -0.002 0.000 0.913 120 V CB 0.766 32.552 31.823 -0.063 0.000 0.983 120 V HN 0.415 8.602 8.190 -0.004 0.000 0.460 121 S N 6.275 121.975 115.700 -0.001 0.000 2.614 121 S HA 0.364 nan 4.470 nan 0.000 0.288 121 S C -1.947 172.488 174.600 -0.274 0.000 1.137 121 S CA -1.111 57.011 58.200 -0.131 0.000 0.992 121 S CB 2.769 65.939 63.200 -0.050 0.000 1.026 121 S HN 0.653 8.996 8.310 0.055 0.000 0.486 122 I N 3.348 123.692 120.570 -0.377 0.000 2.441 122 I HA 0.648 nan 4.170 nan 0.000 0.295 122 I C -1.933 173.919 176.117 -0.442 0.000 0.994 122 I CA -1.609 59.553 61.300 -0.231 0.000 1.144 122 I CB 2.642 40.650 38.000 0.014 0.000 1.314 122 I HN 0.282 8.275 8.210 -0.362 0.000 0.445 123 F N 6.659 126.639 119.950 0.049 0.000 2.493 123 F HA 0.500 nan 4.527 nan 0.000 0.329 123 F C -2.335 173.395 175.800 -0.116 0.000 1.126 123 F CA -3.011 54.956 58.000 -0.054 0.000 0.937 123 F CB 1.907 40.876 39.000 -0.052 0.000 1.146 123 F HN 0.531 8.974 8.300 0.240 0.000 0.442 124 P HA 0.187 nan 4.420 nan 0.000 0.272 124 P C -2.301 174.909 177.300 -0.150 0.000 1.240 124 P CA -1.267 61.600 63.100 -0.388 0.000 0.791 124 P CB -0.596 30.598 31.700 -0.843 0.000 0.978 125 P HA -0.044 nan 4.420 nan 0.000 0.261 125 P C -1.012 176.198 177.300 -0.150 0.000 1.173 125 P CA 0.474 63.435 63.100 -0.232 0.000 0.760 125 P CB 0.102 31.530 31.700 -0.455 0.000 0.783 126 S N 5.655 121.282 115.700 -0.122 0.000 2.546 126 S HA -0.068 nan 4.470 nan 0.000 0.290 126 S C 1.838 176.390 174.600 -0.080 0.000 1.262 126 S CA 0.598 58.746 58.200 -0.087 0.000 1.083 126 S CB 0.061 63.212 63.200 -0.082 0.000 0.859 126 S HN 0.291 8.524 8.310 -0.129 0.000 0.495 127 S N 5.731 121.397 115.700 -0.055 0.000 2.462 127 S HA -0.346 nan 4.470 nan 0.000 0.243 127 S C 0.907 175.487 174.600 -0.034 0.000 1.003 127 S CA 3.002 61.180 58.200 -0.036 0.000 0.970 127 S CB -0.330 62.858 63.200 -0.021 0.000 0.762 127 S HN 0.791 9.071 8.310 -0.050 0.000 0.510 128 E N -2.454 117.721 120.200 -0.041 0.000 2.501 128 E HA 0.154 nan 4.350 nan 0.000 0.201 128 E C 0.076 176.650 176.600 -0.043 0.000 1.016 128 E CA -0.022 56.357 56.400 -0.035 0.000 0.920 128 E CB -0.690 28.991 29.700 -0.031 0.000 1.023 128 E HN 0.020 8.294 8.360 -0.047 0.057 0.474 129 Q N -0.127 119.637 119.800 -0.059 0.000 2.394 129 Q HA -0.044 nan 4.340 nan 0.000 0.218 129 Q C 1.274 177.234 176.000 -0.066 0.000 0.907 129 Q CA 1.756 57.518 55.803 -0.068 0.000 0.919 129 Q CB 1.221 29.904 28.738 -0.093 0.000 1.051 129 Q HN 0.029 8.085 8.270 -0.068 0.173 0.538 130 L N -0.431 120.751 121.223 -0.068 0.000 2.012 130 L HA -0.338 nan 4.340 nan 0.000 0.210 130 L C 2.542 179.398 176.870 -0.022 0.000 1.073 130 L CA 3.389 58.202 54.840 -0.045 0.000 0.748 130 L CB -0.666 41.380 42.059 -0.021 0.000 0.891 130 L HN -0.433 7.752 8.230 -0.075 0.000 0.431 131 T N -0.556 113.986 114.554 -0.020 0.000 2.822 131 T HA -0.265 nan 4.350 nan 0.000 0.270 131 T C 1.120 175.810 174.700 -0.016 0.000 1.064 131 T CA 3.141 65.233 62.100 -0.014 0.000 1.131 131 T CB -0.496 68.364 68.868 -0.015 0.000 0.858 131 T HN 0.006 8.232 8.240 -0.024 0.000 0.483 132 S N -0.600 115.086 115.700 -0.023 0.000 2.406 132 S HA -0.079 nan 4.470 nan 0.000 0.224 132 S C 1.022 175.610 174.600 -0.019 0.000 1.030 132 S CA 0.731 58.918 58.200 -0.022 0.000 0.958 132 S CB 1.252 64.434 63.200 -0.030 0.000 0.811 132 S HN -0.272 7.859 8.310 -0.031 0.161 0.489 133 G N -0.297 108.489 108.800 -0.023 0.000 2.227 133 G HA2 -0.194 nan 3.960 nan 0.000 0.168 133 G HA3 -0.194 nan 3.960 nan 0.000 0.168 133 G C -1.301 173.586 174.900 -0.022 0.000 1.006 133 G CA -0.296 44.796 45.100 -0.014 0.000 0.684 133 G HN -0.153 8.019 8.290 -0.030 0.101 0.489 134 G N -0.055 108.718 108.800 -0.045 0.000 2.471 134 G HA2 0.776 nan 3.960 nan 0.000 0.332 134 G HA3 0.776 nan 3.960 nan 0.000 0.332 134 G C -2.199 172.631 174.900 -0.115 0.000 1.176 134 G CA -1.759 43.304 45.100 -0.062 0.000 0.949 134 G HN -0.753 7.507 8.290 -0.051 0.000 0.488 135 A N 1.887 124.614 122.820 -0.155 0.000 2.599 135 A HA 0.381 nan 4.320 nan 0.000 0.281 135 A C -1.649 175.764 177.584 -0.285 0.000 1.137 135 A CA -0.010 51.838 52.037 -0.315 0.000 0.767 135 A CB 1.594 20.302 19.000 -0.487 0.000 1.266 135 A HN -0.013 8.070 8.150 -0.111 0.000 0.420 136 S N 2.964 118.515 115.700 -0.247 0.000 2.578 136 S HA 0.642 nan 4.470 nan 0.000 0.283 136 S C -0.816 173.665 174.600 -0.197 0.000 1.195 136 S CA -0.742 57.336 58.200 -0.203 0.000 1.050 136 S CB 1.450 64.559 63.200 -0.150 0.000 1.012 136 S HN -0.091 8.243 8.310 -0.233 -0.163 0.511 137 V N 5.092 124.896 119.914 -0.184 0.000 2.444 137 V HA 0.271 nan 4.120 nan 0.000 0.294 137 V C -1.624 174.481 176.094 0.018 0.000 1.022 137 V CA -0.705 61.583 62.300 -0.021 0.000 0.850 137 V CB 1.529 33.401 31.823 0.081 0.000 0.992 137 V HN 0.480 8.507 8.190 -0.272 0.000 0.426 138 V N 5.985 125.969 119.914 0.115 0.000 2.732 138 V HA 0.713 nan 4.120 nan 0.000 0.310 138 V C -2.134 174.029 176.094 0.115 0.000 1.053 138 V CA -2.048 60.263 62.300 0.019 0.000 0.957 138 V CB 2.735 34.449 31.823 -0.183 0.000 1.018 138 V HN -0.110 8.178 8.190 0.164 0.000 0.452 139 c N 4.106 122.655 118.600 -0.085 0.000 2.716 139 c HA 0.665 nan 4.570 nan 0.000 0.366 139 c C -2.160 171.813 174.090 -0.195 0.000 1.073 139 c CA -1.243 55.038 56.329 -0.080 0.000 1.260 139 c CB 1.405 43.938 42.510 0.038 0.000 1.755 139 c HN 0.276 8.413 8.230 -0.155 0.000 0.475 140 F N 7.176 127.230 119.950 0.174 0.000 2.458 140 F HA 0.770 nan 4.527 nan 0.000 0.336 140 F C -1.587 174.264 175.800 0.086 0.000 1.114 140 F CA -2.277 55.807 58.000 0.141 0.000 0.987 140 F CB 3.288 42.403 39.000 0.191 0.000 1.130 140 F HN 0.632 8.986 8.300 0.091 0.000 0.458 141 L N 3.149 124.544 121.223 0.286 0.000 2.384 141 L HA 0.286 nan 4.340 nan 0.000 0.261 141 L C -1.398 175.680 176.870 0.347 0.000 1.024 141 L CA -0.718 54.232 54.840 0.184 0.000 0.899 141 L CB -0.150 41.916 42.059 0.012 0.000 1.243 141 L HN 0.535 8.965 8.230 0.333 0.000 0.449 142 N N 3.653 122.525 118.700 0.286 0.000 2.487 142 N HA 0.244 nan 4.740 nan 0.000 0.292 142 N C -0.573 175.094 175.510 0.261 0.000 1.108 142 N CA -0.974 52.230 53.050 0.256 0.000 0.956 142 N CB 1.513 40.087 38.487 0.145 0.000 1.176 142 N HN 0.450 8.964 8.380 0.224 0.000 0.484 143 N N -1.289 117.516 118.700 0.176 0.000 2.708 143 N HA -0.461 nan 4.740 nan 0.000 0.255 143 N C -1.741 173.881 175.510 0.188 0.000 1.046 143 N CA 1.564 54.676 53.050 0.105 0.000 0.715 143 N CB -1.565 36.968 38.487 0.077 0.000 0.895 143 N HN 0.070 8.526 8.380 0.127 0.000 0.545 144 F N -6.747 113.279 119.950 0.127 0.000 2.618 144 F HA 0.573 nan 4.527 nan 0.000 0.332 144 F C -2.410 173.594 175.800 0.339 0.000 1.061 144 F CA -2.504 55.558 58.000 0.104 0.000 0.974 144 F CB 2.712 41.629 39.000 -0.138 0.000 1.310 144 F HN -0.730 7.426 8.300 -0.240 0.000 0.491 145 Y N -1.198 119.365 120.300 0.439 0.000 2.521 145 Y HA 0.388 nan 4.550 nan 0.000 0.328 145 Y C -2.723 173.482 175.900 0.509 0.000 1.151 145 Y CA -1.501 56.856 58.100 0.430 0.000 1.054 145 Y CB 3.501 42.095 38.460 0.223 0.000 1.338 145 Y HN 0.439 9.077 8.280 0.596 0.000 0.453 146 P HA 0.044 nan 4.420 nan 0.000 0.280 146 P C -0.095 177.155 177.300 -0.083 0.000 1.278 146 P CA -0.275 62.405 63.100 -0.699 0.000 0.787 146 P CB 1.451 32.836 31.700 -0.525 0.000 1.163 147 K N -2.092 118.133 120.400 -0.292 0.000 2.288 147 K HA -0.248 nan 4.320 nan 0.000 0.201 147 K C -0.551 176.138 176.600 0.148 0.000 1.048 147 K CA 1.494 57.641 56.287 -0.234 0.000 0.956 147 K CB -0.025 32.014 32.500 -0.769 0.000 0.746 147 K HN 0.304 8.278 8.250 -0.460 0.000 0.461 148 D N -0.739 119.676 120.400 0.025 0.000 2.434 148 D HA -0.105 nan 4.640 nan 0.000 0.252 148 D C -0.841 175.529 176.300 0.117 0.000 1.185 148 D CA 1.533 55.550 54.000 0.029 0.000 0.886 148 D CB -0.116 40.638 40.800 -0.076 0.000 1.148 148 D HN -0.415 7.872 8.370 -0.084 0.032 0.483 149 I N 1.757 122.404 120.570 0.128 0.000 2.984 149 I HA 0.205 nan 4.170 nan 0.000 0.303 149 I C -2.548 173.611 176.117 0.070 0.000 1.381 149 I CA -1.176 60.164 61.300 0.067 0.000 0.988 149 I CB 4.249 42.181 38.000 -0.113 0.000 1.307 149 I HN -0.241 8.050 8.210 0.136 0.000 0.460 150 N N 5.157 123.871 118.700 0.023 0.000 2.397 150 N HA 0.243 nan 4.740 nan 0.000 0.291 150 N C -2.328 173.176 175.510 -0.010 0.000 1.065 150 N CA -0.667 52.408 53.050 0.042 0.000 0.884 150 N CB 2.715 41.226 38.487 0.040 0.000 1.551 150 N HN -0.238 8.137 8.380 -0.008 0.000 0.487 151 V N 3.572 123.483 119.914 -0.006 0.000 2.472 151 V HA 0.412 nan 4.120 nan 0.000 0.290 151 V C -0.929 175.123 176.094 -0.070 0.000 1.037 151 V CA -1.063 61.187 62.300 -0.084 0.000 0.908 151 V CB 0.886 32.661 31.823 -0.081 0.000 0.985 151 V HN 0.270 8.490 8.190 0.050 0.000 0.454 152 K N 5.903 126.205 120.400 -0.164 0.000 2.422 152 K HA 0.461 nan 4.320 nan 0.000 0.251 152 K C -2.256 174.209 176.600 -0.225 0.000 0.933 152 K CA -1.667 54.571 56.287 -0.081 0.000 0.798 152 K CB 4.475 36.951 32.500 -0.041 0.000 1.238 152 K HN 0.684 8.686 8.250 -0.244 0.102 0.428 153 W N 0.911 122.199 121.300 -0.020 0.000 2.469 153 W HA 0.345 nan 4.660 nan 0.000 0.320 153 W C -0.359 176.127 176.519 -0.055 0.000 1.086 153 W CA -0.940 56.390 57.345 -0.025 0.000 1.211 153 W CB 1.783 31.243 29.460 -0.000 0.000 1.298 153 W HN 0.170 8.530 8.180 0.299 0.000 0.525 154 K N 2.194 122.669 120.400 0.125 0.000 2.426 154 K HA 0.514 nan 4.320 nan 0.000 0.254 154 K C -1.540 175.004 176.600 -0.093 0.000 0.936 154 K CA -0.891 55.391 56.287 -0.008 0.000 0.801 154 K CB 3.505 35.965 32.500 -0.067 0.000 1.139 154 K HN 0.148 8.479 8.250 0.135 0.000 0.424 155 I N 3.691 124.141 120.570 -0.200 0.000 2.389 155 I HA 0.125 nan 4.170 nan 0.000 0.288 155 I C -1.087 174.789 176.117 -0.401 0.000 0.999 155 I CA -0.801 60.228 61.300 -0.451 0.000 1.129 155 I CB 1.667 39.350 38.000 -0.529 0.000 1.288 155 I HN 0.804 8.918 8.210 -0.161 0.000 0.444 156 D N 7.744 127.910 120.400 -0.389 0.000 2.697 156 D HA -0.385 nan 4.640 nan 0.000 0.235 156 D C 0.700 176.890 176.300 -0.182 0.000 1.167 156 D CA 1.600 55.445 54.000 -0.259 0.000 0.656 156 D CB -1.894 38.751 40.800 -0.257 0.000 1.025 156 D HN 0.595 8.684 8.370 -0.468 0.000 0.419 157 G N -5.416 103.291 108.800 -0.155 0.000 2.435 157 G HA2 -0.541 nan 3.960 nan 0.000 0.245 157 G HA3 -0.541 nan 3.960 nan 0.000 0.245 157 G C -0.556 174.285 174.900 -0.098 0.000 1.073 157 G CA 0.385 45.419 45.100 -0.108 0.000 0.638 157 G HN 0.483 8.670 8.290 -0.171 0.000 0.521 158 S N 3.209 118.838 115.700 -0.117 0.000 2.565 158 S HA -0.008 nan 4.470 nan 0.000 0.276 158 S C -0.756 173.801 174.600 -0.072 0.000 1.326 158 S CA 0.492 58.637 58.200 -0.091 0.000 1.045 158 S CB 0.944 64.079 63.200 -0.107 0.000 0.918 158 S HN -0.410 7.705 8.310 -0.154 0.102 0.505 159 E N 4.753 124.931 120.200 -0.037 0.000 2.698 159 E HA 0.183 nan 4.350 nan 0.000 0.242 159 E C 0.096 176.700 176.600 0.006 0.000 1.243 159 E CA -1.859 54.539 56.400 -0.002 0.000 1.483 159 E CB -0.924 28.781 29.700 0.009 0.000 1.495 159 E HN 0.648 8.988 8.360 -0.034 0.000 0.440 160 R N 1.399 121.891 120.500 -0.013 0.000 2.395 160 R HA -0.184 nan 4.340 nan 0.000 0.202 160 R C -0.486 175.821 176.300 0.013 0.000 1.088 160 R CA 0.093 56.189 56.100 -0.006 0.000 1.090 160 R CB -0.758 29.527 30.300 -0.026 0.000 0.876 160 R HN 0.134 8.338 8.270 -0.036 0.044 0.477 161 Q N -0.605 119.216 119.800 0.034 0.000 2.288 161 Q HA -0.008 nan 4.340 nan 0.000 0.258 161 Q C -0.640 175.382 176.000 0.037 0.000 0.957 161 Q CA -0.071 55.757 55.803 0.042 0.000 0.919 161 Q CB 0.385 29.177 28.738 0.090 0.000 1.185 161 Q HN -0.336 7.882 8.270 0.043 0.077 0.408 162 N N 1.445 120.154 118.700 0.015 0.000 2.266 162 N HA 0.045 nan 4.740 nan 0.000 0.217 162 N C 0.970 176.473 175.510 -0.012 0.000 1.211 162 N CA -0.004 53.053 53.050 0.011 0.000 0.881 162 N CB 0.283 38.777 38.487 0.012 0.000 1.153 162 N HN 0.015 8.398 8.380 0.005 0.000 0.489 163 G N 1.931 110.705 108.800 -0.044 0.000 3.374 163 G HA2 0.034 nan 3.960 nan 0.000 0.252 163 G HA3 0.034 nan 3.960 nan 0.000 0.252 163 G C -1.432 173.401 174.900 -0.111 0.000 1.326 163 G CA -0.436 44.625 45.100 -0.066 0.000 1.133 163 G HN 0.277 8.539 8.290 -0.046 0.000 0.528 164 V N 1.543 121.402 119.914 -0.091 0.000 2.530 164 V HA 0.126 nan 4.120 nan 0.000 0.282 164 V C -0.722 175.348 176.094 -0.040 0.000 1.048 164 V CA -0.043 62.197 62.300 -0.099 0.000 0.997 164 V CB 0.218 32.035 31.823 -0.010 0.000 0.987 164 V HN -0.632 7.440 8.190 -0.042 0.093 0.477 165 L N 9.123 130.314 121.223 -0.053 0.000 2.316 165 L HA 0.310 nan 4.340 nan 0.000 0.280 165 L C -1.335 175.511 176.870 -0.040 0.000 1.006 165 L CA -0.692 54.133 54.840 -0.024 0.000 0.836 165 L CB 1.424 43.465 42.059 -0.028 0.000 1.221 165 L HN 0.489 8.555 8.230 -0.094 0.107 0.418 166 N N 4.922 123.580 118.700 -0.069 0.000 2.417 166 N HA 0.567 nan 4.740 nan 0.000 0.300 166 N C -1.640 173.672 175.510 -0.330 0.000 1.102 166 N CA -0.779 52.104 53.050 -0.278 0.000 0.886 166 N CB 2.265 40.484 38.487 -0.446 0.000 1.203 166 N HN 0.246 8.619 8.380 -0.012 0.000 0.496 167 S N 0.084 115.492 115.700 -0.487 0.000 2.556 167 S HA 0.383 nan 4.470 nan 0.000 0.271 167 S C -2.312 172.111 174.600 -0.295 0.000 1.135 167 S CA -0.422 57.670 58.200 -0.181 0.000 0.858 167 S CB 1.389 64.590 63.200 0.002 0.000 1.114 167 S HN 0.036 8.003 8.310 -0.571 0.000 0.468 168 W N 1.135 122.516 121.300 0.135 0.000 3.127 168 W HA 0.454 nan 4.660 nan 0.000 0.330 168 W C -0.801 175.794 176.519 0.127 0.000 1.187 168 W CA -0.895 56.537 57.345 0.146 0.000 1.198 168 W CB 3.600 33.135 29.460 0.125 0.000 1.408 168 W HN 0.040 8.461 8.180 0.400 0.000 0.529 169 T N -0.496 114.282 114.554 0.373 0.000 2.912 169 T HA 0.374 nan 4.350 nan 0.000 0.280 169 T C -0.747 174.130 174.700 0.294 0.000 0.989 169 T CA -1.267 60.986 62.100 0.254 0.000 0.995 169 T CB 1.391 70.354 68.868 0.159 0.000 1.077 169 T HN 0.422 8.895 8.240 0.389 0.000 0.531 170 D N -0.131 120.389 120.400 0.201 0.000 2.466 170 D HA 0.006 nan 4.640 nan 0.000 0.262 170 D C -0.145 176.206 176.300 0.085 0.000 1.177 170 D CA -0.965 53.163 54.000 0.213 0.000 1.035 170 D CB 0.721 41.602 40.800 0.135 0.000 1.105 170 D HN -0.044 8.411 8.370 0.142 0.000 0.551 171 Q N 0.131 119.922 119.800 -0.015 0.000 2.255 171 Q HA -0.136 nan 4.340 nan 0.000 0.280 171 Q C 0.313 176.208 176.000 -0.175 0.000 1.068 171 Q CA 0.479 56.085 55.803 -0.329 0.000 0.911 171 Q CB 0.383 28.973 28.738 -0.246 0.000 1.157 171 Q HN 0.056 8.400 8.270 0.124 0.000 0.380 172 D N 5.610 125.874 120.400 -0.226 0.000 2.449 172 D HA -0.049 nan 4.640 nan 0.000 0.236 172 D C 0.343 176.576 176.300 -0.112 0.000 1.149 172 D CA 0.783 54.703 54.000 -0.135 0.000 0.878 172 D CB 1.698 42.415 40.800 -0.139 0.000 1.198 172 D HN -0.271 7.887 8.370 -0.354 0.000 0.446 173 S N 3.345 119.003 115.700 -0.070 0.000 2.395 173 S HA -0.106 nan 4.470 nan 0.000 0.225 173 S C 0.420 174.986 174.600 -0.056 0.000 1.027 173 S CA 1.940 60.109 58.200 -0.052 0.000 0.965 173 S CB 0.527 63.708 63.200 -0.032 0.000 0.812 173 S HN 0.365 8.640 8.310 -0.058 0.000 0.482 174 K N 2.131 122.496 120.400 -0.059 0.000 2.311 174 K HA 0.026 nan 4.320 nan 0.000 0.206 174 K C 1.598 178.153 176.600 -0.075 0.000 1.056 174 K CA 1.289 57.542 56.287 -0.056 0.000 1.051 174 K CB 0.302 32.775 32.500 -0.044 0.000 1.299 174 K HN -0.487 7.869 8.250 -0.056 -0.139 0.461 175 D N -1.819 118.534 120.400 -0.078 0.000 2.403 175 D HA -0.144 nan 4.640 nan 0.000 0.227 175 D C 0.262 176.475 176.300 -0.145 0.000 0.995 175 D CA 1.318 55.263 54.000 -0.092 0.000 0.928 175 D CB -0.774 39.987 40.800 -0.065 0.000 0.887 175 D HN -0.082 8.315 8.370 -0.066 -0.066 0.529 176 S N -4.862 110.732 115.700 -0.178 0.000 3.476 176 S HA -0.392 nan 4.470 nan 0.000 0.309 176 S C -1.579 172.806 174.600 -0.358 0.000 1.222 176 S CA 1.094 59.137 58.200 -0.262 0.000 0.922 176 S CB -0.889 62.151 63.200 -0.266 0.000 1.023 176 S HN 0.155 8.291 8.310 -0.147 0.086 0.591 177 T N -7.676 106.701 114.554 -0.294 0.000 2.880 177 T HA 0.456 nan 4.350 nan 0.000 0.279 177 T C -1.276 173.094 174.700 -0.551 0.000 0.990 177 T CA -1.444 60.507 62.100 -0.247 0.000 0.938 177 T CB 1.502 70.318 68.868 -0.087 0.000 1.206 177 T HN -0.890 7.160 8.240 -0.222 0.058 0.573 178 Y N -1.520 118.616 120.300 -0.274 0.000 2.686 178 Y HA 0.747 nan 4.550 nan 0.000 0.330 178 Y C -0.665 175.014 175.900 -0.369 0.000 1.082 178 Y CA -1.895 56.004 58.100 -0.334 0.000 1.158 178 Y CB 3.822 42.008 38.460 -0.457 0.000 1.333 178 Y HN 0.393 8.519 8.280 -0.256 0.000 0.519 179 S N -2.538 113.200 115.700 0.063 0.000 2.537 179 S HA 0.619 nan 4.470 nan 0.000 0.270 179 S C -2.441 172.331 174.600 0.286 0.000 1.142 179 S CA -0.233 58.072 58.200 0.175 0.000 0.870 179 S CB 3.357 66.621 63.200 0.106 0.000 1.112 179 S HN 0.163 8.599 8.310 0.211 0.000 0.466 180 M N 2.110 121.912 119.600 0.336 0.000 2.593 180 M HA 0.837 nan 4.480 nan 0.000 0.290 180 M C -2.748 173.648 176.300 0.159 0.000 1.244 180 M CA -1.117 54.251 55.300 0.114 0.000 0.857 180 M CB 4.519 37.157 32.600 0.064 0.000 1.738 180 M HN 0.355 8.891 8.290 0.411 0.000 0.461 181 S N 0.550 116.274 115.700 0.040 0.000 2.538 181 S HA 0.736 nan 4.470 nan 0.000 0.288 181 S C -1.990 172.604 174.600 -0.010 0.000 1.108 181 S CA -1.444 56.865 58.200 0.183 0.000 0.971 181 S CB 2.557 65.980 63.200 0.371 0.000 1.041 181 S HN 0.541 8.735 8.310 -0.193 0.000 0.483 182 S N 1.915 117.640 115.700 0.041 0.000 2.502 182 S HA 0.485 nan 4.470 nan 0.000 0.304 182 S C -1.643 173.081 174.600 0.207 0.000 1.097 182 S CA -1.381 56.903 58.200 0.141 0.000 1.045 182 S CB 2.016 65.389 63.200 0.288 0.000 1.019 182 S HN 0.852 9.074 8.310 0.033 0.108 0.481 183 T N 8.385 122.959 114.554 0.034 0.000 2.864 183 T HA 0.374 nan 4.350 nan 0.000 0.310 183 T C -1.644 172.827 174.700 -0.380 0.000 1.040 183 T CA -0.517 61.504 62.100 -0.132 0.000 0.977 183 T CB 0.936 69.741 68.868 -0.105 0.000 0.976 183 T HN 0.370 8.508 8.240 0.004 0.104 0.459 184 L N 8.339 129.044 121.223 -0.863 0.000 2.261 184 L HA 0.417 nan 4.340 nan 0.000 0.289 184 L C -1.725 174.878 176.870 -0.447 0.000 1.059 184 L CA -0.992 53.346 54.840 -0.836 0.000 0.816 184 L CB 1.667 42.937 42.059 -1.314 0.000 1.191 184 L HN 0.211 7.773 8.230 -1.113 0.000 0.431 185 T N 10.223 124.620 114.554 -0.260 0.000 2.837 185 T HA 0.578 nan 4.350 nan 0.000 0.285 185 T C -1.041 173.603 174.700 -0.093 0.000 0.984 185 T CA 0.799 62.803 62.100 -0.161 0.000 1.049 185 T CB 0.488 69.285 68.868 -0.118 0.000 0.947 185 T HN -0.195 7.902 8.240 -0.238 0.000 0.472 186 L N 2.265 123.456 121.223 -0.053 0.000 2.161 186 L HA 0.674 nan 4.340 nan 0.000 0.248 186 L C -0.232 176.647 176.870 0.015 0.000 1.088 186 L CA -1.864 52.991 54.840 0.024 0.000 0.987 186 L CB 3.919 46.061 42.059 0.138 0.000 1.563 186 L HN 0.444 8.621 8.230 -0.087 0.000 0.472 187 T N -5.916 108.672 114.554 0.056 0.000 2.948 187 T HA 0.356 nan 4.350 nan 0.000 0.285 187 T C 0.830 175.579 174.700 0.081 0.000 1.019 187 T CA -1.756 60.367 62.100 0.038 0.000 1.013 187 T CB 2.313 71.200 68.868 0.033 0.000 1.117 187 T HN -0.266 8.030 8.240 0.092 0.000 0.533 188 K N 0.862 121.298 120.400 0.060 0.000 2.147 188 K HA -0.341 nan 4.320 nan 0.000 0.205 188 K C 1.305 177.982 176.600 0.129 0.000 1.049 188 K CA 3.579 59.934 56.287 0.113 0.000 0.936 188 K CB -0.379 32.156 32.500 0.059 0.000 0.722 188 K HN 0.368 8.543 8.250 0.026 0.091 0.446 189 D N -1.051 119.391 120.400 0.069 0.000 2.077 189 D HA -0.226 nan 4.640 nan 0.000 0.197 189 D C 2.693 179.003 176.300 0.016 0.000 0.983 189 D CA 3.159 57.179 54.000 0.033 0.000 0.841 189 D CB -0.220 40.590 40.800 0.017 0.000 0.992 189 D HN -0.181 8.203 8.370 0.054 0.018 0.450 190 E N 0.056 120.277 120.200 0.034 0.000 2.108 190 E HA -0.369 nan 4.350 nan 0.000 0.203 190 E C 2.488 179.097 176.600 0.016 0.000 1.022 190 E CA 3.114 59.528 56.400 0.023 0.000 0.823 190 E CB -0.063 29.696 29.700 0.098 0.000 0.744 190 E HN -0.384 8.004 8.360 0.046 0.000 0.456 191 Y N -0.601 119.724 120.300 0.041 0.000 2.181 191 Y HA -0.322 nan 4.550 nan 0.000 0.288 191 Y C 1.536 177.488 175.900 0.087 0.000 1.146 191 Y CA 2.981 61.156 58.100 0.125 0.000 1.164 191 Y CB 0.472 38.956 38.460 0.040 0.000 0.982 191 Y HN -0.308 8.108 8.280 0.250 0.014 0.515 192 E N -3.551 116.589 120.200 -0.099 0.000 2.416 192 E HA -0.145 nan 4.350 nan 0.000 0.189 192 E C 0.395 176.892 176.600 -0.171 0.000 1.091 192 E CA 0.467 56.770 56.400 -0.163 0.000 0.889 192 E CB -0.903 28.784 29.700 -0.023 0.000 1.015 192 E HN -0.275 8.121 8.360 0.060 0.000 0.479 193 R N -3.275 117.055 120.500 -0.283 0.000 2.577 193 R HA 0.132 nan 4.340 nan 0.000 0.344 193 R C -0.684 175.359 176.300 -0.429 0.000 1.037 193 R CA -0.643 55.250 56.100 -0.344 0.000 1.102 193 R CB 0.753 30.799 30.300 -0.423 0.000 1.313 193 R HN -0.820 7.149 8.270 -0.328 0.104 0.561 194 H N -3.086 115.942 119.070 -0.070 0.000 3.008 194 H HA 0.241 nan 4.556 nan 0.000 0.354 194 H C -1.102 174.185 175.328 -0.068 0.000 1.252 194 H CA -0.828 55.162 56.048 -0.096 0.000 1.117 194 H CB 3.057 32.715 29.762 -0.174 0.000 1.857 194 H HN -0.746 7.366 8.280 -0.177 0.061 0.547 195 N N 0.727 119.447 118.700 0.033 0.000 2.518 195 N HA 0.085 nan 4.740 nan 0.000 0.230 195 N C -0.171 175.327 175.510 -0.019 0.000 1.022 195 N CA -0.049 53.012 53.050 0.018 0.000 1.172 195 N CB 2.085 40.565 38.487 -0.012 0.000 1.498 195 N HN -0.055 8.722 8.380 -0.006 -0.401 0.602 196 S N -0.306 115.285 115.700 -0.182 0.000 2.610 196 S HA 0.363 nan 4.470 nan 0.000 0.273 196 S C -0.727 173.540 174.600 -0.555 0.000 1.274 196 S CA -0.072 57.992 58.200 -0.228 0.000 1.023 196 S CB 1.381 64.479 63.200 -0.171 0.000 0.962 196 S HN -0.211 8.227 8.310 -0.188 -0.242 0.523 197 Y N 1.172 121.221 120.300 -0.418 0.000 2.331 197 Y HA 0.300 nan 4.550 nan 0.000 0.326 197 Y C -1.247 174.488 175.900 -0.275 0.000 1.020 197 Y CA -0.887 57.009 58.100 -0.339 0.000 1.136 197 Y CB 2.658 40.808 38.460 -0.517 0.000 1.157 197 Y HN 0.202 8.273 8.280 -0.348 0.000 0.444 198 T N 5.026 119.556 114.554 -0.040 0.000 2.912 198 T HA 0.656 nan 4.350 nan 0.000 0.288 198 T C -2.182 172.363 174.700 -0.259 0.000 1.030 198 T CA -1.234 60.797 62.100 -0.114 0.000 1.020 198 T CB 2.854 71.648 68.868 -0.124 0.000 1.056 198 T HN 0.760 8.988 8.240 -0.021 0.000 0.480 199 c N 5.135 123.483 118.600 -0.419 0.000 2.397 199 c HA 0.801 nan 4.570 nan 0.000 0.325 199 c C -2.541 171.295 174.090 -0.424 0.000 1.201 199 c CA -2.137 53.743 56.329 -0.747 0.000 1.377 199 c CB 1.350 43.379 42.510 -0.802 0.000 2.038 199 c HN 0.870 8.934 8.230 -0.277 0.000 0.457 200 E N 5.415 125.390 120.200 -0.375 0.000 2.292 200 E HA 0.730 nan 4.350 nan 0.000 0.272 200 E C -2.581 173.903 176.600 -0.194 0.000 0.881 200 E CA -2.108 54.155 56.400 -0.230 0.000 0.754 200 E CB 3.840 33.442 29.700 -0.162 0.000 1.201 200 E HN 0.758 8.849 8.360 -0.448 0.000 0.425 201 A N 2.294 125.021 122.820 -0.156 0.000 2.330 201 A HA 0.748 nan 4.320 nan 0.000 0.327 201 A C -1.591 175.945 177.584 -0.081 0.000 1.155 201 A CA -1.694 50.264 52.037 -0.131 0.000 0.803 201 A CB 2.468 21.367 19.000 -0.169 0.000 1.208 201 A HN 0.797 8.859 8.150 -0.146 0.000 0.477 202 T N 6.696 121.218 114.554 -0.054 0.000 2.809 202 T HA 0.413 nan 4.350 nan 0.000 0.296 202 T C -1.935 172.777 174.700 0.020 0.000 1.015 202 T CA -0.108 61.981 62.100 -0.019 0.000 0.954 202 T CB 0.154 69.008 68.868 -0.024 0.000 0.950 202 T HN 0.275 8.479 8.240 -0.060 0.000 0.450 203 H N 6.851 125.872 119.070 -0.082 0.000 2.894 203 H HA 0.288 nan 4.556 nan 0.000 0.367 203 H C -0.302 175.009 175.328 -0.029 0.000 1.144 203 H CA -0.662 55.343 56.048 -0.073 0.000 1.180 203 H CB 3.336 33.026 29.762 -0.121 0.000 1.758 203 H HN 0.333 8.654 8.280 0.069 0.000 0.541 204 K N 5.145 125.343 120.400 -0.335 0.000 2.589 204 K HA -0.278 nan 4.320 nan 0.000 0.195 204 K C 0.536 177.142 176.600 0.009 0.000 1.042 204 K CA 2.156 58.350 56.287 -0.154 0.000 0.940 204 K CB -0.720 31.665 32.500 -0.193 0.000 0.776 204 K HN 0.616 8.540 8.250 -0.544 0.000 0.487 205 T N -4.013 110.662 114.554 0.203 0.000 3.113 205 T HA 0.077 nan 4.350 nan 0.000 0.256 205 T C 0.434 175.197 174.700 0.105 0.000 1.131 205 T CA 0.226 62.445 62.100 0.198 0.000 1.074 205 T CB 0.096 69.143 68.868 0.298 0.000 0.944 205 T HN -0.556 7.829 8.240 0.388 0.088 0.516 206 S N 1.822 117.568 115.700 0.077 0.000 2.572 206 S HA 0.262 nan 4.470 nan 0.000 0.274 206 S C -0.444 174.167 174.600 0.019 0.000 1.150 206 S CA -0.379 57.844 58.200 0.039 0.000 0.944 206 S CB 2.454 65.672 63.200 0.029 0.000 1.071 206 S HN -0.309 8.018 8.310 0.084 0.034 0.479 207 T N 3.533 118.093 114.554 0.010 0.000 3.035 207 T HA 0.052 nan 4.350 nan 0.000 0.268 207 T C 0.330 175.028 174.700 -0.004 0.000 1.109 207 T CA 1.213 63.314 62.100 0.001 0.000 1.119 207 T CB 0.283 69.152 68.868 0.001 0.000 0.900 207 T HN 0.330 8.578 8.240 0.013 0.000 0.503 208 S N 1.472 117.170 115.700 -0.004 0.000 2.489 208 S HA 0.421 nan 4.470 nan 0.000 0.291 208 S C -1.601 172.991 174.600 -0.015 0.000 1.151 208 S CA -1.786 56.407 58.200 -0.011 0.000 1.082 208 S CB 0.636 63.829 63.200 -0.011 0.000 1.019 208 S HN -0.550 7.712 8.310 0.001 0.049 0.492 209 P HA 0.010 nan 4.420 nan 0.000 0.266 209 P C -1.173 176.101 177.300 -0.045 0.000 1.193 209 P CA -0.036 63.042 63.100 -0.037 0.000 0.770 209 P CB 0.406 32.078 31.700 -0.045 0.000 0.836 210 I N 3.139 123.675 120.570 -0.058 0.000 2.352 210 I HA 0.037 nan 4.170 nan 0.000 0.290 210 I C -0.905 175.159 176.117 -0.088 0.000 1.036 210 I CA 0.021 61.281 61.300 -0.065 0.000 1.336 210 I CB 0.410 38.366 38.000 -0.073 0.000 1.407 210 I HN 0.299 8.472 8.210 -0.062 0.000 0.497 211 V N 7.772 127.639 119.914 -0.079 0.000 2.715 211 V HA 0.611 nan 4.120 nan 0.000 0.310 211 V C -0.935 175.105 176.094 -0.090 0.000 1.054 211 V CA -1.547 60.696 62.300 -0.095 0.000 0.928 211 V CB 2.217 33.994 31.823 -0.076 0.000 1.007 211 V HN 0.237 8.389 8.190 -0.063 0.000 0.437 212 K N 2.909 123.244 120.400 -0.108 0.000 2.542 212 K HA 0.470 nan 4.320 nan 0.000 0.259 212 K C -2.531 174.034 176.600 -0.058 0.000 0.932 212 K CA -1.643 54.599 56.287 -0.074 0.000 0.820 212 K CB 4.605 37.051 32.500 -0.090 0.000 1.345 212 K HN 0.642 8.804 8.250 -0.145 0.000 0.432 213 S N 0.102 115.810 115.700 0.013 0.000 2.611 213 S HA 0.767 nan 4.470 nan 0.000 0.268 213 S C -1.859 172.839 174.600 0.163 0.000 1.156 213 S CA -0.755 57.460 58.200 0.025 0.000 0.817 213 S CB 2.657 65.828 63.200 -0.050 0.000 1.122 213 S HN -0.004 8.327 8.310 0.035 0.000 0.466 214 F N -4.005 116.004 119.950 0.099 0.000 2.715 214 F HA 0.484 nan 4.527 nan 0.000 0.318 214 F C -2.808 173.076 175.800 0.139 0.000 1.141 214 F CA -1.392 56.666 58.000 0.096 0.000 0.950 214 F CB 2.535 41.590 39.000 0.092 0.000 1.374 214 F HN 0.202 8.319 8.300 -0.305 0.000 0.477 215 N N 0.287 119.195 118.700 0.346 0.000 2.238 215 N HA 0.570 nan 4.740 nan 0.000 0.302 215 N C -1.754 173.947 175.510 0.318 0.000 1.072 215 N CA -0.526 52.656 53.050 0.220 0.000 0.792 215 N CB 1.870 40.430 38.487 0.121 0.000 1.425 215 N HN 0.144 8.791 8.380 0.444 0.000 0.478 216 R N -0.428 120.222 120.500 0.248 0.000 5.433 216 R HA -0.233 nan 4.340 nan 0.000 0.201 216 R C -2.334 174.053 176.300 0.145 0.000 0.859 216 R CA -0.173 56.037 56.100 0.183 0.000 1.110 216 R CB 0.148 30.545 30.300 0.161 0.000 1.373 216 R HN 0.502 8.844 8.270 0.211 0.054 0.592 217 N N -0.859 117.862 118.700 0.034 0.000 4.348 217 N HA -0.226 nan 4.740 nan 0.000 0.234 217 N C -2.639 172.801 175.510 -0.117 0.000 2.145 217 N CA 0.676 53.695 53.050 -0.051 0.000 2.631 217 N CB 0.052 38.457 38.487 -0.137 0.000 0.503 217 N HN 0.297 8.704 8.380 0.044 0.000 0.563 218 E N -1.095 119.075 120.200 -0.050 0.000 2.409 218 E HA 0.197 nan 4.350 nan 0.000 0.280 218 E C -0.877 175.707 176.600 -0.027 0.000 1.079 218 E CA -0.687 55.681 56.400 -0.054 0.000 0.840 218 E CB 1.681 31.357 29.700 -0.040 0.000 1.309 218 E HN -0.558 7.792 8.360 -0.016 0.000 0.447 219 C N 0.000 119.281 119.300 -0.032 0.000 2.653 219 C HA 0.000 nan 4.460 nan 0.000 0.325 219 C CA 0.000 59.007 59.018 -0.019 0.000 1.963 219 C CB 0.000 27.731 27.740 -0.015 0.000 2.134 219 C HN 0.000 8.201 8.230 -0.049 0.000 0.568