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 3eys_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 0.000 176.291 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 V N 1.401 121.308 119.914 -0.011 0.000 2.427 2 V HA 0.260 4.410 4.120 0.051 0.000 0.268 2 V C 0.251 176.347 176.094 0.004 0.000 1.046 2 V CA -0.406 61.892 62.300 -0.003 0.000 0.970 2 V CB 0.043 31.886 31.823 0.033 0.000 1.001 2 V HN 0.276 nan 8.190 nan 0.000 0.476 3 L N 6.141 127.372 121.223 0.014 0.000 2.305 3 L HA 0.500 4.870 4.340 0.051 0.000 0.281 3 L C 0.022 176.914 176.870 0.036 0.000 1.085 3 L CA -0.177 54.680 54.840 0.027 0.000 0.813 3 L CB 0.689 42.765 42.059 0.028 0.000 1.157 3 L HN 0.421 nan 8.230 nan 0.000 0.436 4 M N 2.843 122.469 119.600 0.044 0.000 2.072 4 M HA 0.296 4.806 4.480 0.051 0.000 0.331 4 M C -0.474 175.872 176.300 0.077 0.000 1.004 4 M CA -0.199 55.131 55.300 0.051 0.000 0.952 4 M CB 1.101 33.714 32.600 0.023 0.000 1.511 4 M HN 0.463 nan 8.290 nan 0.000 0.422 5 T N 3.932 118.535 114.554 0.082 0.000 2.743 5 T HA 0.415 4.795 4.350 0.051 0.000 0.292 5 T C 0.190 174.957 174.700 0.111 0.000 0.972 5 T CA -0.473 61.678 62.100 0.086 0.000 0.967 5 T CB 0.951 69.860 68.868 0.069 0.000 0.926 5 T HN 0.488 nan 8.240 nan 0.000 0.459 6 Q N 1.953 121.826 119.800 0.121 0.000 2.241 6 Q HA 0.534 4.905 4.340 0.051 0.000 0.254 6 Q C -0.466 175.606 176.000 0.120 0.000 0.917 6 Q CA -0.590 55.307 55.803 0.157 0.000 0.919 6 Q CB 1.425 30.274 28.738 0.184 0.000 1.237 6 Q HN 0.482 nan 8.270 nan 0.000 0.434 7 T N 3.891 118.522 114.554 0.128 0.000 2.881 7 T HA 0.426 4.807 4.350 0.051 0.000 0.291 7 T C -2.450 172.296 174.700 0.077 0.000 0.990 7 T CA -1.212 60.939 62.100 0.084 0.000 0.976 7 T CB 1.550 70.459 68.868 0.069 0.000 0.970 7 T HN 0.422 nan 8.240 nan 0.000 0.438 8 P HA 0.422 nan 4.420 nan 0.000 0.282 8 P C 0.350 177.677 177.300 0.045 0.000 1.287 8 P CA -0.669 62.455 63.100 0.038 0.000 0.792 8 P CB 1.378 33.092 31.700 0.022 0.000 1.163 9 L N -1.359 119.879 121.223 0.025 0.000 2.446 9 L HA 0.143 4.514 4.340 0.051 0.000 0.219 9 L C 1.363 178.237 176.870 0.007 0.000 1.116 9 L CA 0.831 55.681 54.840 0.017 0.000 0.844 9 L CB -0.081 41.978 42.059 -0.000 0.000 0.970 9 L HN 0.348 nan 8.230 nan 0.000 0.457 10 S N 0.203 115.905 115.700 0.004 0.000 2.547 10 S HA 0.606 5.107 4.470 0.051 0.000 0.281 10 S C -1.310 173.306 174.600 0.026 0.000 1.118 10 S CA -0.514 57.692 58.200 0.010 0.000 0.947 10 S CB 1.709 64.893 63.200 -0.027 0.000 1.053 10 S HN 0.019 nan 8.310 nan 0.000 0.482 11 L N 6.476 127.728 121.223 0.049 0.000 2.471 11 L HA 0.631 5.001 4.340 0.051 0.000 0.263 11 L C -2.825 174.089 176.870 0.072 0.000 0.985 11 L CA -1.635 53.232 54.840 0.045 0.000 0.868 11 L CB 1.704 43.774 42.059 0.018 0.000 1.203 11 L HN 0.377 nan 8.230 nan 0.000 0.429 12 P HA 0.383 nan 4.420 nan 0.000 0.276 12 P C -1.170 176.180 177.300 0.084 0.000 1.235 12 P CA -0.113 63.069 63.100 0.137 0.000 0.772 12 P CB 1.205 33.025 31.700 0.198 0.000 0.871 13 V N 0.081 120.037 119.914 0.069 0.000 3.114 13 V HA 0.690 4.841 4.120 0.051 0.000 0.308 13 V C -0.455 175.652 176.094 0.021 0.000 1.168 13 V CA -0.844 61.474 62.300 0.031 0.000 1.015 13 V CB 2.105 33.931 31.823 0.005 0.000 1.050 13 V HN 0.295 nan 8.190 nan 0.000 0.433 14 S N 2.043 117.744 115.700 0.002 0.000 2.608 14 S HA 0.708 5.208 4.470 0.051 0.000 0.291 14 S C -0.171 174.421 174.600 -0.014 0.000 1.146 14 S CA -0.708 57.487 58.200 -0.009 0.000 1.043 14 S CB 1.252 64.443 63.200 -0.015 0.000 1.037 14 S HN 0.723 nan 8.310 nan 0.000 0.520 15 L N 2.237 123.452 121.223 -0.014 0.000 2.499 15 L HA 0.303 4.674 4.340 0.051 0.000 0.273 15 L C 1.543 178.398 176.870 -0.024 0.000 1.195 15 L CA 0.546 55.376 54.840 -0.017 0.000 0.882 15 L CB -0.451 41.601 42.059 -0.012 0.000 1.133 15 L HN 1.101 nan 8.230 nan 0.000 0.483 16 G N 1.730 110.509 108.800 -0.034 0.000 2.254 16 G HA2 -0.219 3.771 3.960 0.051 0.000 0.225 16 G HA3 -0.219 3.771 3.960 0.051 0.000 0.225 16 G C 0.139 175.010 174.900 -0.047 0.000 1.003 16 G CA -0.302 44.775 45.100 -0.039 0.000 0.622 16 G HN 0.592 nan 8.290 nan 0.000 0.507 17 D N 1.189 121.562 120.400 -0.045 0.000 2.382 17 D HA 0.413 5.083 4.640 0.051 0.000 0.240 17 D C 0.703 176.960 176.300 -0.071 0.000 1.146 17 D CA 0.124 54.095 54.000 -0.048 0.000 0.897 17 D CB 0.621 41.398 40.800 -0.037 0.000 1.197 17 D HN 0.283 nan 8.370 nan 0.000 0.432 18 Q N 0.337 120.094 119.800 -0.071 0.000 2.299 18 Q HA 0.515 4.885 4.340 0.051 0.000 0.246 18 Q C -1.413 174.528 176.000 -0.099 0.000 0.935 18 Q CA -0.458 55.289 55.803 -0.093 0.000 0.887 18 Q CB 1.340 30.032 28.738 -0.078 0.000 1.223 18 Q HN 0.458 nan 8.270 nan 0.000 0.439 19 A N 2.377 125.116 122.820 -0.136 0.000 2.427 19 A HA 0.645 4.996 4.320 0.051 0.000 0.298 19 A C -1.215 176.265 177.584 -0.173 0.000 1.036 19 A CA -0.473 51.478 52.037 -0.144 0.000 0.701 19 A CB 1.729 20.629 19.000 -0.167 0.000 1.250 19 A HN 0.599 nan 8.150 nan 0.000 0.412 20 S N 1.060 116.677 115.700 -0.138 0.000 2.532 20 S HA 0.723 5.224 4.470 0.051 0.000 0.299 20 S C -0.808 173.721 174.600 -0.120 0.000 1.105 20 S CA -0.292 57.826 58.200 -0.138 0.000 1.018 20 S CB 0.894 64.044 63.200 -0.083 0.000 1.021 20 S HN 0.544 nan 8.310 nan 0.000 0.483 21 I N 2.305 122.782 120.570 -0.154 0.000 2.447 21 I HA 0.390 4.591 4.170 0.051 0.000 0.287 21 I C 0.001 176.178 176.117 0.099 0.000 1.023 21 I CA -0.486 60.782 61.300 -0.053 0.000 1.083 21 I CB 2.048 39.984 38.000 -0.107 0.000 1.245 21 I HN 0.527 nan 8.210 nan 0.000 0.434 22 S N 5.591 121.397 115.700 0.177 0.000 2.525 22 S HA 0.499 5.000 4.470 0.051 0.000 0.278 22 S C -0.747 174.067 174.600 0.357 0.000 1.234 22 S CA -0.402 57.944 58.200 0.244 0.000 1.058 22 S CB 1.246 64.528 63.200 0.137 0.000 0.983 22 S HN 0.781 nan 8.310 nan 0.000 0.495 23 c N 6.367 125.223 118.600 0.427 0.000 2.364 23 c HA 0.684 5.284 4.570 0.051 0.000 0.324 23 c C -0.561 173.699 174.090 0.284 0.000 1.234 23 c CA -0.610 55.912 56.329 0.322 0.000 1.417 23 c CB 0.107 42.727 42.510 0.184 0.000 2.101 23 c HN 1.044 nan 8.230 nan 0.000 0.466 24 R N 3.757 124.366 120.500 0.181 0.000 2.494 24 R HA 0.590 4.960 4.340 0.051 0.000 0.305 24 R C -0.267 176.109 176.300 0.126 0.000 0.959 24 R CA -0.123 56.052 56.100 0.126 0.000 0.864 24 R CB 2.285 32.623 30.300 0.064 0.000 1.159 24 R HN 0.888 nan 8.270 nan 0.000 0.446 25 S N 0.081 115.866 115.700 0.142 0.000 2.608 25 S HA 0.129 4.629 4.470 0.051 0.000 0.291 25 S C 1.091 175.731 174.600 0.066 0.000 1.146 25 S CA -0.679 57.593 58.200 0.119 0.000 1.043 25 S CB 1.850 65.162 63.200 0.188 0.000 1.037 25 S HN 0.663 nan 8.310 nan 0.000 0.520 26 S N 1.154 116.880 115.700 0.044 0.000 2.461 26 S HA 0.044 4.544 4.470 0.051 0.000 0.228 26 S C 0.517 175.121 174.600 0.006 0.000 1.005 26 S CA -0.040 58.172 58.200 0.019 0.000 0.942 26 S CB -0.686 62.520 63.200 0.009 0.000 0.776 26 S HN 0.908 nan 8.310 nan 0.000 0.514 27 Q N 0.039 119.847 119.800 0.014 0.000 2.605 27 Q HA 0.640 5.011 4.340 0.051 0.000 0.296 27 Q C -0.851 175.192 176.000 0.071 0.000 1.056 27 Q CA -0.994 54.810 55.803 0.002 0.000 0.778 27 Q CB 1.037 29.727 28.738 -0.081 0.000 1.497 27 Q HN 0.005 nan 8.270 nan 0.000 0.443 28 S N 0.072 115.820 115.700 0.079 0.000 2.552 28 S HA 0.059 4.559 4.470 0.051 0.000 0.289 28 S C 0.616 175.404 174.600 0.312 0.000 1.304 28 S CA -0.316 57.977 58.200 0.155 0.000 1.063 28 S CB 0.083 63.351 63.200 0.114 0.000 0.848 28 S HN 0.532 nan 8.310 nan 0.000 0.499 29 I N 5.511 126.246 120.570 0.276 0.000 3.883 29 I HA 0.146 4.346 4.170 0.051 0.000 0.326 29 I C 0.344 176.523 176.117 0.104 0.000 1.283 29 I CA 0.253 61.667 61.300 0.189 0.000 1.161 29 I CB -0.682 37.395 38.000 0.128 0.000 1.012 29 I HN 0.320 nan 8.210 nan 0.000 0.421 30 V N 2.907 122.909 119.914 0.146 0.000 2.521 30 V HA -0.006 4.145 4.120 0.051 0.000 0.286 30 V C 0.909 177.077 176.094 0.124 0.000 1.034 30 V CA -0.207 62.155 62.300 0.104 0.000 1.045 30 V CB 0.189 32.066 31.823 0.090 0.000 0.974 30 V HN 0.320 nan 8.190 nan 0.000 0.480 31 H N 3.532 122.618 119.070 0.027 0.000 2.603 31 H HA 0.079 4.665 4.556 0.050 0.000 0.370 31 H C 1.492 176.862 175.328 0.070 0.000 1.225 31 H CA 0.391 56.482 56.048 0.072 0.000 1.410 31 H CB 1.553 31.442 29.762 0.212 0.000 1.495 31 H HN 0.799 nan 8.280 nan 0.000 0.602 32 S N 2.017 117.543 115.700 -0.289 0.000 2.419 32 S HA -0.247 4.253 4.470 0.051 0.000 0.233 32 S C 1.400 176.024 174.600 0.040 0.000 1.016 32 S CA 1.344 59.472 58.200 -0.121 0.000 0.974 32 S CB -0.368 62.717 63.200 -0.192 0.000 0.786 32 S HN 0.815 nan 8.310 nan 0.000 0.492 33 N N 1.671 120.504 118.700 0.221 0.000 2.550 33 N HA 0.187 4.957 4.740 0.051 0.000 0.186 33 N C 1.339 176.929 175.510 0.133 0.000 1.110 33 N CA 1.085 54.268 53.050 0.221 0.000 0.912 33 N CB -0.780 37.896 38.487 0.315 0.000 0.968 33 N HN 0.689 nan 8.380 nan 0.000 0.448 34 G N -1.365 107.503 108.800 0.113 0.000 2.213 34 G HA2 -0.260 3.730 3.960 0.051 0.000 0.226 34 G HA3 -0.260 3.730 3.960 0.051 0.000 0.226 34 G C -0.346 174.551 174.900 -0.005 0.000 0.992 34 G CA -0.064 45.066 45.100 0.049 0.000 0.632 34 G HN 0.464 nan 8.290 nan 0.000 0.511 35 N N 0.859 119.521 118.700 -0.062 0.000 2.513 35 N HA 0.503 5.273 4.740 0.051 0.000 0.274 35 N C -0.404 174.903 175.510 -0.338 0.000 1.189 35 N CA 0.420 53.294 53.050 -0.292 0.000 0.975 35 N CB 1.081 39.189 38.487 -0.631 0.000 1.157 35 N HN 0.110 nan 8.380 nan 0.000 0.465 36 T N 2.164 116.518 114.554 -0.333 0.000 2.801 36 T HA 0.238 4.619 4.350 0.051 0.000 0.306 36 T C -0.213 174.297 174.700 -0.316 0.000 1.020 36 T CA -0.295 61.681 62.100 -0.206 0.000 0.948 36 T CB -0.363 68.490 68.868 -0.025 0.000 0.962 36 T HN 0.254 nan 8.240 nan 0.000 0.465 37 Y N 3.592 123.831 120.300 -0.102 0.000 2.667 37 Y HA 0.305 4.885 4.550 0.050 0.000 0.340 37 Y C 0.373 176.150 175.900 -0.206 0.000 1.303 37 Y CA -0.811 57.221 58.100 -0.114 0.000 1.769 37 Y CB 0.115 38.502 38.460 -0.123 0.000 1.804 37 Y HN 0.329 nan 8.280 nan 0.000 0.451 38 L N 2.952 124.065 121.223 -0.182 0.000 2.296 38 L HA 0.521 4.892 4.340 0.051 0.000 0.286 38 L C -0.660 176.100 176.870 -0.184 0.000 1.023 38 L CA -0.311 54.300 54.840 -0.381 0.000 0.812 38 L CB 1.380 42.904 42.059 -0.891 0.000 1.223 38 L HN 0.503 nan 8.230 nan 0.000 0.421 39 E N 3.674 123.802 120.200 -0.121 0.000 2.312 39 E HA 0.432 4.812 4.350 0.051 0.000 0.267 39 E C -1.877 174.628 176.600 -0.158 0.000 0.894 39 E CA -0.379 56.013 56.400 -0.014 0.000 0.773 39 E CB 2.050 31.863 29.700 0.189 0.000 1.241 39 E HN 0.481 nan 8.360 nan 0.000 0.432 40 W N 1.454 122.706 121.300 -0.080 0.000 2.656 40 W HA 0.461 5.147 4.660 0.044 0.000 0.327 40 W C -1.039 175.348 176.519 -0.220 0.000 1.041 40 W CA -0.415 56.949 57.345 0.033 0.000 1.229 40 W CB 1.050 30.568 29.460 0.098 0.000 1.397 40 W HN 0.434 nan 8.180 nan 0.000 0.479 41 Y N 3.041 123.625 120.300 0.472 0.000 2.485 41 Y HA 0.615 5.197 4.550 0.052 0.000 0.345 41 Y C -0.491 175.551 175.900 0.237 0.000 0.998 41 Y CA -1.323 56.947 58.100 0.283 0.000 1.059 41 Y CB 1.772 40.373 38.460 0.234 0.000 1.234 41 Y HN 0.168 nan 8.280 nan 0.000 0.461 42 L N 3.297 124.616 121.223 0.161 0.000 2.333 42 L HA 0.530 4.900 4.340 0.051 0.000 0.280 42 L C -1.006 175.853 176.870 -0.019 0.000 1.004 42 L CA -0.606 54.153 54.840 -0.136 0.000 0.820 42 L CB 1.801 43.661 42.059 -0.332 0.000 1.247 42 L HN 0.733 nan 8.230 nan 0.000 0.416 43 Q N 4.538 124.326 119.800 -0.019 0.000 2.339 43 Q HA 0.415 4.785 4.340 0.051 0.000 0.268 43 Q C -1.193 174.795 176.000 -0.021 0.000 1.027 43 Q CA -0.624 55.190 55.803 0.019 0.000 0.759 43 Q CB 1.108 29.909 28.738 0.105 0.000 1.244 43 Q HN 0.644 nan 8.270 nan 0.000 0.464 44 K N 4.158 124.545 120.400 -0.021 0.000 2.144 44 K HA 0.369 4.720 4.320 0.051 0.000 0.270 44 K C -2.415 174.190 176.600 0.009 0.000 1.005 44 K CA -1.845 54.438 56.287 -0.007 0.000 0.932 44 K CB 0.649 33.150 32.500 0.002 0.000 1.021 44 K HN 0.457 nan 8.250 nan 0.000 0.462 45 P HA -0.134 nan 4.420 nan 0.000 0.261 45 P C 0.569 177.878 177.300 0.015 0.000 1.165 45 P CA 1.148 64.262 63.100 0.023 0.000 0.759 45 P CB 0.273 31.990 31.700 0.028 0.000 0.772 46 G N 1.608 110.415 108.800 0.012 0.000 2.189 46 G HA2 -0.267 3.724 3.960 0.051 0.000 0.267 46 G HA3 -0.267 3.724 3.960 0.051 0.000 0.267 46 G C 0.022 174.920 174.900 -0.002 0.000 0.975 46 G CA -0.033 45.071 45.100 0.005 0.000 0.644 46 G HN 0.597 nan 8.290 nan 0.000 0.537 47 Q N -0.033 119.764 119.800 -0.005 0.000 2.399 47 Q HA 0.630 5.001 4.340 0.051 0.000 0.276 47 Q C 0.454 176.438 176.000 -0.026 0.000 1.098 47 Q CA -0.223 55.573 55.803 -0.012 0.000 0.827 47 Q CB 1.805 30.540 28.738 -0.005 0.000 1.386 47 Q HN 0.545 nan 8.270 nan 0.000 0.443 48 S N 0.505 116.183 115.700 -0.036 0.000 2.593 48 S HA 0.359 4.859 4.470 0.051 0.000 0.269 48 S C -2.369 172.199 174.600 -0.053 0.000 1.334 48 S CA -1.081 57.081 58.200 -0.062 0.000 1.015 48 S CB 0.042 63.203 63.200 -0.066 0.000 0.912 48 S HN 0.271 nan 8.310 nan 0.000 0.541 49 P HA 0.278 nan 4.420 nan 0.000 0.269 49 P C -0.797 176.527 177.300 0.040 0.000 1.209 49 P CA -0.254 62.825 63.100 -0.036 0.000 0.776 49 P CB 0.351 31.942 31.700 -0.181 0.000 0.876 50 K N 2.419 122.888 120.400 0.116 0.000 2.292 50 K HA 0.406 4.756 4.320 0.051 0.000 0.257 50 K C -0.890 175.772 176.600 0.104 0.000 0.940 50 K CA -1.012 55.326 56.287 0.085 0.000 0.811 50 K CB 0.779 33.294 32.500 0.024 0.000 1.120 50 K HN 0.238 nan 8.250 nan 0.000 0.428 51 L N 5.713 126.910 121.223 -0.044 0.000 2.462 51 L HA 0.109 4.479 4.340 0.051 0.000 0.272 51 L C -0.054 176.701 176.870 -0.192 0.000 1.166 51 L CA 0.690 55.319 54.840 -0.351 0.000 0.880 51 L CB 0.367 42.090 42.059 -0.560 0.000 1.142 51 L HN 0.863 nan 8.230 nan 0.000 0.473 52 L N 5.248 126.360 121.223 -0.185 0.000 2.433 52 L HA 0.316 4.687 4.340 0.051 0.000 0.200 52 L C -0.014 176.882 176.870 0.045 0.000 1.059 52 L CA 0.063 54.858 54.840 -0.076 0.000 0.835 52 L CB 0.127 42.098 42.059 -0.148 0.000 1.076 52 L HN 0.428 nan 8.230 nan 0.000 0.481 53 I N -0.334 120.270 120.570 0.057 0.000 2.619 53 I HA 0.282 4.482 4.170 0.051 0.000 0.292 53 I C -1.231 174.956 176.117 0.117 0.000 1.100 53 I CA -0.614 60.745 61.300 0.099 0.000 1.043 53 I CB 1.981 40.102 38.000 0.201 0.000 1.239 53 I HN 0.009 nan 8.210 nan 0.000 0.420 54 Y N 2.391 122.726 120.300 0.057 0.000 2.570 54 Y HA 0.582 5.162 4.550 0.049 0.000 0.345 54 Y C 0.304 176.228 175.900 0.040 0.000 1.014 54 Y CA -1.664 56.458 58.100 0.036 0.000 1.063 54 Y CB 1.082 39.568 38.460 0.043 0.000 1.272 54 Y HN 0.563 nan 8.280 nan 0.000 0.477 55 K N 2.097 122.573 120.400 0.127 0.000 3.148 55 K HA -0.230 4.121 4.320 0.051 0.000 0.267 55 K C 0.121 176.682 176.600 -0.065 0.000 0.996 55 K CA 0.863 57.144 56.287 -0.009 0.000 0.737 55 K CB -1.385 31.139 32.500 0.039 0.000 1.308 55 K HN 0.890 nan 8.250 nan 0.000 0.470 56 V N -3.463 116.420 119.914 -0.051 0.000 0.473 56 V HA -0.444 3.707 4.120 0.051 0.000 0.092 56 V C 1.019 177.166 176.094 0.087 0.000 2.433 56 V CA 2.579 64.896 62.300 0.028 0.000 3.661 56 V CB -1.368 30.511 31.823 0.093 0.000 0.941 56 V HN 0.837 nan 8.190 nan 0.000 0.987 57 S N -1.721 113.971 115.700 -0.014 0.000 2.820 57 S HA 0.260 4.760 4.470 0.051 0.000 0.265 57 S C -0.026 174.495 174.600 -0.131 0.000 1.043 57 S CA 0.018 58.203 58.200 -0.025 0.000 1.245 57 S CB 0.082 63.285 63.200 0.006 0.000 1.187 57 S HN 0.665 nan 8.310 nan 0.000 0.673 58 N N 2.629 121.132 118.700 -0.328 0.000 2.408 58 N HA 0.255 5.026 4.740 0.051 0.000 0.257 58 N C -0.580 174.667 175.510 -0.440 0.000 1.064 58 N CA -0.173 52.555 53.050 -0.536 0.000 0.952 58 N CB 0.984 38.801 38.487 -1.118 0.000 1.093 58 N HN 0.311 nan 8.380 nan 0.000 0.490 59 R N 1.450 121.858 120.500 -0.154 0.000 2.438 59 R HA 0.134 4.505 4.340 0.051 0.000 0.287 59 R C 0.063 176.452 176.300 0.148 0.000 1.077 59 R CA -0.329 55.776 56.100 0.008 0.000 1.034 59 R CB 0.490 30.813 30.300 0.038 0.000 0.993 59 R HN 0.414 nan 8.270 nan 0.000 0.459 60 F N 1.584 121.600 119.950 0.110 0.000 2.444 60 F HA 0.064 4.622 4.527 0.053 0.000 0.331 60 F C 0.690 176.551 175.800 0.100 0.000 1.167 60 F CA 0.009 58.131 58.000 0.203 0.000 1.262 60 F CB 1.034 40.122 39.000 0.147 0.000 1.196 60 F HN 0.368 nan 8.300 nan 0.000 0.583 61 S N 2.712 117.872 115.700 -0.899 0.000 2.563 61 S HA 0.344 4.844 4.470 0.051 0.000 0.294 61 S C 1.024 175.374 174.600 -0.416 0.000 1.279 61 S CA 0.888 58.710 58.200 -0.629 0.000 1.069 61 S CB -0.497 62.265 63.200 -0.728 0.000 0.828 61 S HN 1.621 nan 8.310 nan 0.000 0.497 62 G N 2.995 111.690 108.800 -0.175 0.000 2.253 62 G HA2 -0.248 3.743 3.960 0.051 0.000 0.251 62 G HA3 -0.248 3.743 3.960 0.051 0.000 0.251 62 G C 0.184 175.083 174.900 -0.001 0.000 0.998 62 G CA 0.074 45.132 45.100 -0.069 0.000 0.621 62 G HN 1.050 nan 8.290 nan 0.000 0.524 63 V N 3.235 123.157 119.914 0.013 0.000 2.521 63 V HA 0.344 4.495 4.120 0.051 0.000 0.286 63 V C -1.145 175.010 176.094 0.102 0.000 1.034 63 V CA -0.836 61.489 62.300 0.042 0.000 1.045 63 V CB 0.933 32.771 31.823 0.026 0.000 0.974 63 V HN 0.194 nan 8.190 nan 0.000 0.480 64 P HA 0.027 nan 4.420 nan 0.000 0.265 64 P C 0.307 177.752 177.300 0.242 0.000 1.187 64 P CA -0.045 63.188 63.100 0.222 0.000 0.766 64 P CB 0.398 32.282 31.700 0.308 0.000 0.820 65 D N 3.171 123.646 120.400 0.125 0.000 2.378 65 D HA -0.136 4.534 4.640 0.051 0.000 0.227 65 D C 1.280 177.609 176.300 0.049 0.000 1.012 65 D CA 0.537 54.589 54.000 0.086 0.000 0.905 65 D CB -0.399 40.426 40.800 0.041 0.000 0.895 65 D HN 0.440 nan 8.370 nan 0.000 0.532 66 R N -0.280 120.230 120.500 0.016 0.000 2.237 66 R HA -0.016 4.355 4.340 0.051 0.000 0.219 66 R C -0.020 176.130 176.300 -0.249 0.000 1.080 66 R CA 0.272 56.288 56.100 -0.140 0.000 0.995 66 R CB -0.699 29.462 30.300 -0.232 0.000 0.875 66 R HN 0.062 nan 8.270 nan 0.000 0.462 67 F N 2.181 122.113 119.950 -0.030 0.000 2.410 67 F HA 0.265 4.821 4.527 0.049 0.000 0.348 67 F C 0.481 176.242 175.800 -0.065 0.000 1.106 67 F CA -0.333 57.633 58.000 -0.057 0.000 1.163 67 F CB 1.555 40.544 39.000 -0.018 0.000 1.129 67 F HN 0.070 nan 8.300 nan 0.000 0.516 68 S N 1.275 117.006 115.700 0.052 0.000 2.564 68 S HA 0.910 5.411 4.470 0.051 0.000 0.274 68 S C -0.658 173.921 174.600 -0.035 0.000 1.124 68 S CA -0.911 57.298 58.200 0.015 0.000 0.869 68 S CB 1.755 64.950 63.200 -0.008 0.000 1.105 68 S HN 0.905 nan 8.310 nan 0.000 0.472 69 G N 0.470 109.273 108.800 0.005 0.000 2.482 69 G HA2 0.727 4.717 3.960 0.051 0.000 0.317 69 G HA3 0.727 4.717 3.960 0.051 0.000 0.317 69 G C -0.636 174.326 174.900 0.103 0.000 1.241 69 G CA -0.563 44.566 45.100 0.048 0.000 0.967 69 G HN 1.415 nan 8.290 nan 0.000 0.482 70 S N -0.517 115.281 115.700 0.163 0.000 2.720 70 S HA 0.983 5.483 4.470 0.051 0.000 0.287 70 S C 0.065 174.822 174.600 0.262 0.000 1.168 70 S CA -0.130 58.165 58.200 0.159 0.000 0.832 70 S CB 1.721 64.971 63.200 0.084 0.000 1.166 70 S HN 2.543 nan 8.310 nan 0.000 0.493 71 G N -0.167 108.745 108.800 0.186 0.000 2.353 71 G HA2 0.462 4.452 3.960 0.051 0.000 0.615 71 G HA3 0.462 4.452 3.960 0.051 0.000 0.615 71 G C -0.722 174.229 174.900 0.086 0.000 1.280 71 G CA 0.008 45.176 45.100 0.113 0.000 1.000 71 G HN 2.344 nan 8.290 nan 0.000 0.516 72 S N -1.529 114.061 115.700 -0.184 0.000 2.558 72 S HA 0.896 5.396 4.470 0.051 0.000 0.277 72 S C 0.836 175.251 174.600 -0.309 0.000 1.143 72 S CA 0.772 58.926 58.200 -0.077 0.000 0.865 72 S CB 1.317 64.511 63.200 -0.011 0.000 1.102 72 S HN 3.128 nan 8.310 nan 0.000 0.454 73 G N 1.935 110.688 108.800 -0.080 0.000 3.594 73 G HA2 -0.278 3.712 3.960 0.051 0.000 0.285 73 G HA3 -0.278 3.712 3.960 0.051 0.000 0.285 73 G C 0.807 175.666 174.900 -0.068 0.000 1.551 73 G CA 1.048 46.117 45.100 -0.052 0.000 1.061 73 G HN 2.316 nan 8.290 nan 0.000 0.624 74 T N -2.409 111.992 114.554 -0.255 0.000 3.091 74 T HA 0.463 4.844 4.350 0.051 0.000 0.277 74 T C -0.124 174.328 174.700 -0.415 0.000 0.996 74 T CA 1.111 63.109 62.100 -0.171 0.000 0.897 74 T CB 0.819 69.659 68.868 -0.046 0.000 1.109 74 T HN 0.527 nan 8.240 nan 0.000 0.534 75 D N 0.612 120.484 120.400 -0.880 0.000 2.473 75 D HA 0.486 5.157 4.640 0.051 0.000 0.253 75 D C -1.542 174.305 176.300 -0.755 0.000 1.233 75 D CA -0.372 53.279 54.000 -0.582 0.000 0.908 75 D CB 1.003 41.630 40.800 -0.287 0.000 1.170 75 D HN 0.188 nan 8.370 nan 0.000 0.558 76 F N 0.529 120.554 119.950 0.125 0.000 2.588 76 F HA 0.511 5.068 4.527 0.050 0.000 0.314 76 F C 0.475 176.459 175.800 0.306 0.000 1.069 76 F CA -0.633 57.491 58.000 0.207 0.000 0.931 76 F CB 2.426 41.560 39.000 0.223 0.000 1.260 76 F HN -0.110 nan 8.300 nan 0.000 0.465 77 T N 2.832 117.676 114.554 0.482 0.000 2.916 77 T HA 0.521 4.902 4.350 0.051 0.000 0.298 77 T C -1.564 173.162 174.700 0.044 0.000 1.031 77 T CA -0.481 61.780 62.100 0.269 0.000 0.993 77 T CB 1.883 70.812 68.868 0.102 0.000 1.045 77 T HN 0.480 nan 8.240 nan 0.000 0.454 78 L N 3.391 124.356 121.223 -0.430 0.000 2.295 78 L HA 0.621 4.991 4.340 0.051 0.000 0.285 78 L C -0.658 175.959 176.870 -0.422 0.000 1.035 78 L CA -0.057 54.319 54.840 -0.773 0.000 0.806 78 L CB 0.519 41.600 42.059 -1.630 0.000 1.214 78 L HN 0.480 nan 8.230 nan 0.000 0.426 79 K N 6.599 126.827 120.400 -0.287 0.000 2.324 79 K HA 0.568 4.918 4.320 0.051 0.000 0.253 79 K C -1.317 175.127 176.600 -0.260 0.000 0.932 79 K CA -0.616 55.534 56.287 -0.228 0.000 0.799 79 K CB 2.303 34.715 32.500 -0.147 0.000 1.154 79 K HN 0.532 nan 8.250 nan 0.000 0.425 80 I N 1.981 122.365 120.570 -0.310 0.000 2.362 80 I HA 0.036 4.236 4.170 0.051 0.000 0.289 80 I C 1.460 177.408 176.117 -0.282 0.000 0.994 80 I CA -0.368 60.680 61.300 -0.420 0.000 1.158 80 I CB 1.832 39.521 38.000 -0.519 0.000 1.315 80 I HN 0.751 nan 8.210 nan 0.000 0.451 81 S N 5.871 121.421 115.700 -0.250 0.000 2.406 81 S HA 0.070 4.570 4.470 0.051 0.000 0.228 81 S C 0.890 175.404 174.600 -0.142 0.000 1.020 81 S CA 0.523 58.626 58.200 -0.161 0.000 0.965 81 S CB 0.097 63.222 63.200 -0.125 0.000 0.798 81 S HN 0.708 nan 8.310 nan 0.000 0.488 82 R N 0.531 120.929 120.500 -0.170 0.000 2.605 82 R HA 0.459 4.829 4.340 0.051 0.000 0.291 82 R C -1.849 174.362 176.300 -0.149 0.000 1.226 82 R CA -0.357 55.667 56.100 -0.127 0.000 0.981 82 R CB 2.158 32.404 30.300 -0.091 0.000 1.215 82 R HN 0.090 nan 8.270 nan 0.000 0.428 83 V N 3.604 123.441 119.914 -0.128 0.000 2.572 83 V HA 0.071 4.221 4.120 0.051 0.000 0.291 83 V C 0.539 176.599 176.094 -0.056 0.000 1.039 83 V CA 0.291 62.526 62.300 -0.108 0.000 1.055 83 V CB 0.834 32.613 31.823 -0.072 0.000 0.969 83 V HN 0.581 nan 8.190 nan 0.000 0.482 84 E N 2.695 122.877 120.200 -0.029 0.000 2.232 84 E HA 0.545 4.925 4.350 0.051 0.000 0.264 84 E C 0.972 177.597 176.600 0.042 0.000 0.973 84 E CA -0.201 56.204 56.400 0.009 0.000 0.849 84 E CB 1.895 31.610 29.700 0.026 0.000 1.198 84 E HN 0.567 nan 8.360 nan 0.000 0.407 85 A N 1.426 124.269 122.820 0.038 0.000 1.933 85 A HA -0.225 4.125 4.320 0.051 0.000 0.218 85 A C 1.653 179.278 177.584 0.068 0.000 1.175 85 A CA 2.004 54.068 52.037 0.045 0.000 0.628 85 A CB -0.651 18.366 19.000 0.028 0.000 0.814 85 A HN 0.706 nan 8.150 nan 0.000 0.444 86 E N -0.385 119.862 120.200 0.078 0.000 2.401 86 E HA -0.178 4.202 4.350 0.051 0.000 0.199 86 E C 0.303 176.990 176.600 0.145 0.000 1.023 86 E CA 1.130 57.587 56.400 0.095 0.000 0.859 86 E CB -0.283 29.473 29.700 0.094 0.000 0.780 86 E HN 0.473 nan 8.360 nan 0.000 0.523 87 D N 0.795 121.307 120.400 0.187 0.000 2.348 87 D HA 0.098 4.768 4.640 0.051 0.000 0.211 87 D C 0.444 176.927 176.300 0.305 0.000 0.998 87 D CA 0.234 54.423 54.000 0.316 0.000 0.873 87 D CB 0.159 41.140 40.800 0.303 0.000 0.925 87 D HN 0.217 nan 8.370 nan 0.000 0.524 88 L N 0.427 121.763 121.223 0.188 0.000 2.416 88 L HA 0.450 4.821 4.340 0.051 0.000 0.272 88 L C 1.226 178.168 176.870 0.119 0.000 1.161 88 L CA 0.125 55.068 54.840 0.172 0.000 0.845 88 L CB 0.967 43.092 42.059 0.111 0.000 1.119 88 L HN 0.077 nan 8.230 nan 0.000 0.464 89 G N 2.113 110.986 108.800 0.121 0.000 2.356 89 G HA2 0.191 4.181 3.960 0.051 0.000 0.266 89 G HA3 0.191 4.181 3.960 0.051 0.000 0.266 89 G C -1.778 173.125 174.900 0.005 0.000 1.312 89 G CA -0.776 44.339 45.100 0.025 0.000 0.922 89 G HN 0.298 nan 8.290 nan 0.000 0.480 90 V N 0.895 120.758 119.914 -0.084 0.000 2.384 90 V HA 0.567 4.718 4.120 0.051 0.000 0.287 90 V C -1.010 174.955 176.094 -0.214 0.000 1.020 90 V CA -0.588 61.654 62.300 -0.098 0.000 0.850 90 V CB 0.933 32.689 31.823 -0.111 0.000 0.987 90 V HN 0.549 nan 8.190 nan 0.000 0.436 91 Y N 4.213 124.497 120.300 -0.027 0.000 2.320 91 Y HA 0.587 5.169 4.550 0.054 0.000 0.334 91 Y C -0.326 175.617 175.900 0.071 0.000 1.055 91 Y CA -0.351 57.842 58.100 0.155 0.000 1.143 91 Y CB 1.156 39.751 38.460 0.226 0.000 1.193 91 Y HN 0.533 nan 8.280 nan 0.000 0.477 92 Y N 1.947 122.556 120.300 0.515 0.000 2.393 92 Y HA 0.481 5.043 4.550 0.021 0.000 0.341 92 Y C 0.245 176.402 175.900 0.429 0.000 0.988 92 Y CA -1.360 57.012 58.100 0.452 0.000 1.078 92 Y CB 1.197 39.910 38.460 0.421 0.000 1.203 92 Y HN 0.738 nan 8.280 nan 0.000 0.453 93 c N 1.777 120.491 118.600 0.189 0.000 2.362 93 c HA 0.835 5.436 4.570 0.051 0.000 0.363 93 c C -0.655 173.472 174.090 0.062 0.000 1.220 93 c CA -1.064 55.031 56.329 -0.389 0.000 2.379 93 c CB 0.395 42.246 42.510 -1.098 0.000 2.351 93 c HN 0.807 nan 8.230 nan 0.000 0.582 94 F N 1.972 121.746 119.950 -0.293 0.000 2.615 94 F HA 0.574 5.130 4.527 0.048 0.000 0.312 94 F C -1.169 174.428 175.800 -0.340 0.000 1.119 94 F CA -0.430 57.353 58.000 -0.362 0.000 0.979 94 F CB 1.629 40.371 39.000 -0.430 0.000 1.266 94 F HN 0.868 nan 8.300 nan 0.000 0.444 95 Q N 3.481 122.528 119.800 -1.255 0.000 2.333 95 Q HA 0.667 5.037 4.340 0.051 0.000 0.267 95 Q C -0.453 174.724 176.000 -1.370 0.000 1.012 95 Q CA -0.603 54.631 55.803 -0.949 0.000 0.824 95 Q CB 1.856 30.310 28.738 -0.474 0.000 1.290 95 Q HN 0.864 nan 8.270 nan 0.000 0.449 96 G N 1.247 109.605 108.800 -0.738 0.000 3.575 96 G HA2 0.128 4.118 3.960 0.051 0.000 0.273 96 G HA3 0.128 4.118 3.960 0.051 0.000 0.273 96 G C 0.309 175.027 174.900 -0.303 0.000 1.053 96 G CA -0.137 44.719 45.100 -0.405 0.000 0.803 96 G HN 0.578 nan 8.290 nan 0.000 0.528 97 S N -0.009 115.512 115.700 -0.299 0.000 2.441 97 S HA 0.155 4.655 4.470 0.051 0.000 0.224 97 S C 0.539 174.913 174.600 -0.378 0.000 1.043 97 S CA 0.217 58.243 58.200 -0.289 0.000 0.948 97 S CB 0.085 63.012 63.200 -0.455 0.000 0.810 97 S HN 0.458 nan 8.310 nan 0.000 0.504 98 H N 0.040 119.093 119.070 -0.028 0.000 2.622 98 H HA 0.472 5.058 4.556 0.050 0.000 0.363 98 H C -0.792 174.503 175.328 -0.054 0.000 1.151 98 H CA -0.679 55.354 56.048 -0.025 0.000 1.184 98 H CB 1.157 30.899 29.762 -0.033 0.000 1.643 98 H HN -0.085 nan 8.280 nan 0.000 0.531 99 V N 4.822 124.791 119.914 0.091 0.000 2.432 99 V HA 0.169 4.319 4.120 0.051 0.000 0.275 99 V C -1.585 174.528 176.094 0.033 0.000 1.043 99 V CA -1.214 61.108 62.300 0.036 0.000 0.925 99 V CB 0.810 32.649 31.823 0.028 0.000 0.985 99 V HN 0.639 nan 8.190 nan 0.000 0.466 100 P HA 0.370 nan 4.420 nan 0.000 0.279 100 P C -0.493 176.794 177.300 -0.021 0.000 1.239 100 P CA -0.590 62.516 63.100 0.010 0.000 0.789 100 P CB 0.779 32.491 31.700 0.020 0.000 0.933 101 L N 2.087 123.290 121.223 -0.033 0.000 2.525 101 L HA 0.163 4.533 4.340 0.051 0.000 0.278 101 L C 0.953 177.753 176.870 -0.116 0.000 1.218 101 L CA 0.569 55.329 54.840 -0.134 0.000 0.878 101 L CB -0.435 41.653 42.059 0.049 0.000 1.127 101 L HN 0.578 nan 8.230 nan 0.000 0.492 102 T N -0.574 113.774 114.554 -0.344 0.000 2.912 102 T HA 0.626 5.006 4.350 0.051 0.000 0.299 102 T C -0.641 173.918 174.700 -0.236 0.000 1.052 102 T CA -0.747 61.261 62.100 -0.153 0.000 0.996 102 T CB 1.379 70.204 68.868 -0.072 0.000 1.070 102 T HN 0.145 nan 8.240 nan 0.000 0.465 103 F N 0.895 120.920 119.950 0.126 0.000 2.432 103 F HA 0.676 5.246 4.527 0.071 0.000 0.329 103 F C 1.449 177.338 175.800 0.149 0.000 1.076 103 F CA -0.338 57.777 58.000 0.191 0.000 1.018 103 F CB 1.223 40.309 39.000 0.142 0.000 1.201 103 F HN 0.991 nan 8.300 nan 0.000 0.489 104 G N 0.164 109.186 108.800 0.371 0.000 2.651 104 G HA2 0.369 4.359 3.960 0.051 0.000 0.260 104 G HA3 0.369 4.359 3.960 0.051 0.000 0.260 104 G C 0.653 175.763 174.900 0.350 0.000 1.216 104 G CA -0.085 45.177 45.100 0.271 0.000 0.913 104 G HN 0.882 nan 8.290 nan 0.000 0.535 105 A N -1.008 121.943 122.820 0.218 0.000 2.119 105 A HA 0.516 4.866 4.320 0.051 0.000 0.217 105 A C 1.436 179.093 177.584 0.122 0.000 1.153 105 A CA 1.501 53.651 52.037 0.188 0.000 0.692 105 A CB -0.722 18.341 19.000 0.106 0.000 0.799 105 A HN 2.534 nan 8.150 nan 0.000 0.458 106 G N -2.343 106.436 108.800 -0.034 0.000 2.885 106 G HA2 0.184 4.175 3.960 0.051 0.000 0.685 106 G HA3 0.184 4.175 3.960 0.051 0.000 0.685 106 G C -0.595 174.219 174.900 -0.143 0.000 1.216 106 G CA -0.359 44.477 45.100 -0.441 0.000 0.790 106 G HN 0.511 nan 8.290 nan 0.000 0.631 107 T N 2.416 116.926 114.554 -0.072 0.000 2.786 107 T HA 0.500 4.880 4.350 0.051 0.000 0.283 107 T C 0.265 175.016 174.700 0.086 0.000 0.992 107 T CA -0.541 61.592 62.100 0.055 0.000 0.954 107 T CB 1.515 70.469 68.868 0.144 0.000 0.934 107 T HN 0.641 nan 8.240 nan 0.000 0.440 108 K N 3.515 123.950 120.400 0.060 0.000 2.285 108 K HA 0.354 4.705 4.320 0.051 0.000 0.286 108 K C -0.589 176.096 176.600 0.141 0.000 1.072 108 K CA -0.764 55.579 56.287 0.092 0.000 0.913 108 K CB 0.424 32.956 32.500 0.054 0.000 1.067 108 K HN 0.322 nan 8.250 nan 0.000 0.479 109 L N 5.603 126.958 121.223 0.219 0.000 2.315 109 L HA 0.164 4.534 4.340 0.051 0.000 0.283 109 L C -0.420 176.547 176.870 0.161 0.000 1.089 109 L CA 0.526 55.480 54.840 0.191 0.000 0.833 109 L CB 0.365 42.598 42.059 0.289 0.000 1.170 109 L HN 0.712 nan 8.230 nan 0.000 0.442 110 E N 4.132 124.418 120.200 0.142 0.000 2.378 110 E HA 0.574 4.955 4.350 0.051 0.000 0.265 110 E C -1.287 175.397 176.600 0.140 0.000 0.932 110 E CA -1.011 55.486 56.400 0.160 0.000 0.795 110 E CB 1.330 31.171 29.700 0.236 0.000 1.296 110 E HN 0.451 nan 8.360 nan 0.000 0.438 111 L N 1.430 122.727 121.223 0.122 0.000 2.312 111 L HA 0.363 4.733 4.340 0.051 0.000 0.281 111 L C 0.259 177.171 176.870 0.070 0.000 1.070 111 L CA -0.725 54.154 54.840 0.064 0.000 0.805 111 L CB 1.164 43.223 42.059 -0.001 0.000 1.174 111 L HN 0.576 nan 8.230 nan 0.000 0.434 112 K N 3.927 124.344 120.400 0.028 0.000 2.218 112 K HA 0.436 4.786 4.320 0.051 0.000 0.276 112 K C -0.509 175.954 176.600 -0.228 0.000 1.022 112 K CA -0.364 55.916 56.287 -0.012 0.000 0.946 112 K CB 0.799 33.320 32.500 0.035 0.000 1.000 112 K HN 0.660 nan 8.250 nan 0.000 0.468 113 R N 1.326 121.506 120.500 -0.534 0.000 2.810 113 R HA 0.600 4.970 4.340 0.051 0.000 0.266 113 R C -1.362 174.723 176.300 -0.358 0.000 1.061 113 R CA -1.114 54.710 56.100 -0.460 0.000 0.943 113 R CB 0.575 30.556 30.300 -0.531 0.000 1.237 113 R HN 0.468 nan 8.270 nan 0.000 0.459 114 A N 0.904 123.622 122.820 -0.170 0.000 2.425 114 A HA 0.233 4.584 4.320 0.051 0.000 0.242 114 A C -0.547 177.097 177.584 0.100 0.000 1.077 114 A CA -0.286 51.743 52.037 -0.013 0.000 0.781 114 A CB -0.114 18.889 19.000 0.006 0.000 1.020 114 A HN 0.657 nan 8.150 nan 0.000 0.494 115 D N 0.227 120.759 120.400 0.220 0.000 2.478 115 D HA 0.403 5.073 4.640 0.051 0.000 0.234 115 D C 0.109 176.573 176.300 0.274 0.000 1.154 115 D CA 1.675 55.875 54.000 0.332 0.000 0.874 115 D CB 0.685 41.629 40.800 0.240 0.000 1.198 115 D HN 0.798 nan 8.370 nan 0.000 0.455 116 A N 0.693 123.727 122.820 0.357 0.000 2.465 116 A HA 0.633 4.983 4.320 0.051 0.000 0.292 116 A C -0.564 177.178 177.584 0.263 0.000 1.041 116 A CA -0.642 51.549 52.037 0.257 0.000 0.718 116 A CB 1.334 20.461 19.000 0.211 0.000 1.266 116 A HN 0.546 nan 8.150 nan 0.000 0.403 117 A N 3.959 126.883 122.820 0.174 0.000 2.425 117 A HA 0.705 5.055 4.320 0.051 0.000 0.249 117 A C -2.242 175.371 177.584 0.048 0.000 1.084 117 A CA -1.217 50.876 52.037 0.094 0.000 0.781 117 A CB -0.414 18.640 19.000 0.090 0.000 1.019 117 A HN 0.571 nan 8.150 nan 0.000 0.490 118 P HA 0.142 nan 4.420 nan 0.000 0.268 118 P C -0.351 176.975 177.300 0.042 0.000 1.205 118 P CA 0.172 63.288 63.100 0.026 0.000 0.771 118 P CB 0.385 31.967 31.700 -0.196 0.000 0.858 119 T N 2.395 117.004 114.554 0.092 0.000 2.729 119 T HA 0.286 4.666 4.350 0.051 0.000 0.296 119 T C 0.173 174.924 174.700 0.085 0.000 0.928 119 T CA -0.216 61.928 62.100 0.074 0.000 1.045 119 T CB 0.115 69.030 68.868 0.078 0.000 0.902 119 T HN 0.076 nan 8.240 nan 0.000 0.500 120 V N 3.645 123.588 119.914 0.049 0.000 2.435 120 V HA 0.592 4.743 4.120 0.051 0.000 0.290 120 V C 0.069 176.193 176.094 0.049 0.000 1.030 120 V CA -0.643 61.682 62.300 0.043 0.000 0.881 120 V CB 1.834 33.640 31.823 -0.029 0.000 0.983 120 V HN 0.895 nan 8.190 nan 0.000 0.445 121 S N 4.657 120.418 115.700 0.102 0.000 2.547 121 S HA 0.695 5.195 4.470 0.051 0.000 0.281 121 S C -0.701 173.872 174.600 -0.045 0.000 1.118 121 S CA -0.393 57.825 58.200 0.029 0.000 0.947 121 S CB 1.916 65.258 63.200 0.236 0.000 1.053 121 S HN 0.681 nan 8.310 nan 0.000 0.482 122 I N 2.528 122.930 120.570 -0.280 0.000 2.603 122 I HA 0.706 4.906 4.170 0.051 0.000 0.300 122 I C -1.876 173.905 176.117 -0.562 0.000 1.017 122 I CA -1.047 60.161 61.300 -0.154 0.000 1.098 122 I CB 1.109 39.175 38.000 0.110 0.000 1.279 122 I HN 0.585 nan 8.210 nan 0.000 0.437 123 F N 6.135 126.124 119.950 0.065 0.000 2.557 123 F HA 0.524 5.082 4.527 0.050 0.000 0.316 123 F C -2.369 173.298 175.800 -0.220 0.000 1.141 123 F CA -1.837 56.102 58.000 -0.102 0.000 0.922 123 F CB 1.561 40.534 39.000 -0.044 0.000 1.194 123 F HN 0.246 nan 8.300 nan 0.000 0.443 124 P HA 0.298 nan 4.420 nan 0.000 0.276 124 P C -2.651 174.521 177.300 -0.214 0.000 1.261 124 P CA -1.498 61.349 63.100 -0.421 0.000 0.800 124 P CB 0.061 31.380 31.700 -0.636 0.000 1.066 125 P HA 0.053 nan 4.420 nan 0.000 0.269 125 P C -0.154 177.036 177.300 -0.184 0.000 1.209 125 P CA 0.161 63.076 63.100 -0.309 0.000 0.776 125 P CB 0.087 31.458 31.700 -0.549 0.000 0.876 126 S N 0.661 116.285 115.700 -0.128 0.000 2.614 126 S HA 0.159 4.659 4.470 0.051 0.000 0.265 126 S C 1.284 175.847 174.600 -0.062 0.000 1.303 126 S CA -0.382 57.772 58.200 -0.076 0.000 1.000 126 S CB 0.477 63.640 63.200 -0.062 0.000 0.935 126 S HN 0.329 nan 8.310 nan 0.000 0.551 127 S N 1.254 116.934 115.700 -0.033 0.000 2.370 127 S HA -0.149 4.351 4.470 0.051 0.000 0.226 127 S C 1.759 176.346 174.600 -0.023 0.000 1.033 127 S CA 1.761 59.951 58.200 -0.016 0.000 1.011 127 S CB -0.646 62.551 63.200 -0.005 0.000 0.852 127 S HN 0.831 nan 8.310 nan 0.000 0.457 128 E N 1.292 121.475 120.200 -0.028 0.000 2.070 128 E HA -0.228 4.152 4.350 0.051 0.000 0.197 128 E C 2.183 178.761 176.600 -0.037 0.000 1.004 128 E CA 1.399 57.782 56.400 -0.029 0.000 0.805 128 E CB -0.237 29.445 29.700 -0.030 0.000 0.744 128 E HN 0.561 nan 8.360 nan 0.000 0.451 129 Q N 0.121 119.889 119.800 -0.054 0.000 2.079 129 Q HA -0.132 4.238 4.340 0.051 0.000 0.200 129 Q C 2.151 178.115 176.000 -0.059 0.000 0.974 129 Q CA 1.030 56.793 55.803 -0.066 0.000 0.840 129 Q CB -0.044 28.634 28.738 -0.099 0.000 0.898 129 Q HN 0.286 nan 8.270 nan 0.000 0.430 130 L N 0.021 121.210 121.223 -0.057 0.000 2.046 130 L HA -0.174 4.196 4.340 0.051 0.000 0.208 130 L C 2.307 179.172 176.870 -0.007 0.000 1.077 130 L CA 1.489 56.312 54.840 -0.029 0.000 0.747 130 L CB -0.556 41.502 42.059 -0.003 0.000 0.896 130 L HN 0.223 nan 8.230 nan 0.000 0.432 131 T N -1.338 113.211 114.554 -0.009 0.000 3.003 131 T HA -0.166 4.215 4.350 0.051 0.000 0.270 131 T C 1.639 176.335 174.700 -0.007 0.000 1.153 131 T CA 1.477 63.575 62.100 -0.004 0.000 1.089 131 T CB -0.266 68.599 68.868 -0.006 0.000 0.838 131 T HN 0.514 nan 8.240 nan 0.000 0.562 132 S N -0.756 114.936 115.700 -0.013 0.000 2.730 132 S HA 0.479 4.980 4.470 0.051 0.000 0.244 132 S C 1.479 176.071 174.600 -0.013 0.000 1.022 132 S CA 0.475 58.666 58.200 -0.014 0.000 1.014 132 S CB 0.296 63.484 63.200 -0.021 0.000 0.963 132 S HN 0.605 nan 8.310 nan 0.000 0.540 133 G N -0.072 108.723 108.800 -0.008 0.000 2.157 133 G HA2 -0.057 3.933 3.960 0.051 0.000 0.248 133 G HA3 -0.057 3.933 3.960 0.051 0.000 0.248 133 G C 0.386 175.278 174.900 -0.012 0.000 0.979 133 G CA -0.151 44.947 45.100 -0.002 0.000 0.650 133 G HN 1.279 nan 8.290 nan 0.000 0.529 134 G N -0.949 107.831 108.800 -0.033 0.000 2.453 134 G HA2 0.901 4.891 3.960 0.051 0.000 0.323 134 G HA3 0.901 4.891 3.960 0.051 0.000 0.323 134 G C -0.480 174.357 174.900 -0.104 0.000 1.198 134 G CA -0.065 45.000 45.100 -0.058 0.000 0.959 134 G HN 1.680 nan 8.290 nan 0.000 0.482 135 A N 0.867 123.600 122.820 -0.145 0.000 2.476 135 A HA 0.731 5.082 4.320 0.051 0.000 0.280 135 A C -0.376 177.035 177.584 -0.288 0.000 1.081 135 A CA -0.470 51.397 52.037 -0.283 0.000 0.753 135 A CB 1.231 20.023 19.000 -0.347 0.000 1.248 135 A HN 0.783 nan 8.150 nan 0.000 0.424 136 S N 0.683 116.208 115.700 -0.292 0.000 2.503 136 S HA 0.727 5.227 4.470 0.051 0.000 0.301 136 S C -0.311 174.119 174.600 -0.282 0.000 1.087 136 S CA -0.573 57.469 58.200 -0.264 0.000 1.042 136 S CB 1.720 64.807 63.200 -0.189 0.000 1.043 136 S HN 0.763 nan 8.310 nan 0.000 0.489 137 V N 2.801 122.534 119.914 -0.302 0.000 2.540 137 V HA 0.618 4.768 4.120 0.051 0.000 0.302 137 V C -0.504 175.529 176.094 -0.102 0.000 1.035 137 V CA -0.701 61.490 62.300 -0.181 0.000 0.873 137 V CB 1.599 33.295 31.823 -0.211 0.000 0.992 137 V HN 0.667 nan 8.190 nan 0.000 0.428 138 V N 2.992 122.982 119.914 0.126 0.000 2.680 138 V HA 0.575 4.725 4.120 0.051 0.000 0.309 138 V C -0.495 175.729 176.094 0.216 0.000 1.052 138 V CA -0.494 61.852 62.300 0.077 0.000 0.908 138 V CB 1.989 33.697 31.823 -0.190 0.000 1.001 138 V HN 1.042 nan 8.190 nan 0.000 0.431 139 c N 5.526 124.168 118.600 0.069 0.000 2.446 139 c HA 0.747 5.348 4.570 0.051 0.000 0.329 139 c C -0.996 172.998 174.090 -0.161 0.000 1.166 139 c CA -0.662 55.662 56.329 -0.009 0.000 1.341 139 c CB -0.034 42.401 42.510 -0.124 0.000 1.970 139 c HN 0.684 nan 8.230 nan 0.000 0.452 140 F N 5.718 125.777 119.950 0.182 0.000 2.421 140 F HA 0.703 5.257 4.527 0.046 0.000 0.337 140 F C -0.042 175.806 175.800 0.080 0.000 1.105 140 F CA -0.799 57.279 58.000 0.129 0.000 1.049 140 F CB 1.331 40.433 39.000 0.170 0.000 1.139 140 F HN 0.281 nan 8.300 nan 0.000 0.479 141 L N 4.498 125.882 121.223 0.268 0.000 2.353 141 L HA 0.441 4.811 4.340 0.051 0.000 0.270 141 L C -0.722 176.368 176.870 0.367 0.000 1.003 141 L CA -0.341 54.608 54.840 0.183 0.000 0.862 141 L CB 0.726 42.778 42.059 -0.012 0.000 1.221 141 L HN 0.441 nan 8.230 nan 0.000 0.430 142 N N 1.987 120.868 118.700 0.300 0.000 2.361 142 N HA 0.384 5.154 4.740 0.051 0.000 0.302 142 N C -0.402 175.249 175.510 0.235 0.000 1.074 142 N CA -0.849 52.349 53.050 0.247 0.000 0.850 142 N CB 1.420 39.986 38.487 0.131 0.000 1.228 142 N HN 0.439 nan 8.380 nan 0.000 0.491 143 N N -0.109 118.668 118.700 0.128 0.000 2.708 143 N HA -0.213 4.558 4.740 0.051 0.000 0.255 143 N C -1.250 174.351 175.510 0.152 0.000 1.046 143 N CA 0.611 53.699 53.050 0.064 0.000 0.715 143 N CB -1.566 36.954 38.487 0.055 0.000 0.895 143 N HN 0.480 nan 8.380 nan 0.000 0.545 144 F N -1.874 118.144 119.950 0.114 0.000 2.541 144 F HA 0.852 5.408 4.527 0.049 0.000 0.331 144 F C -0.209 175.781 175.800 0.317 0.000 1.057 144 F CA -1.403 56.650 58.000 0.089 0.000 0.975 144 F CB 1.250 40.146 39.000 -0.172 0.000 1.246 144 F HN 0.026 nan 8.300 nan 0.000 0.484 145 Y N 1.960 122.519 120.300 0.432 0.000 2.480 145 Y HA 0.463 5.042 4.550 0.049 0.000 0.329 145 Y C -2.927 173.277 175.900 0.506 0.000 1.127 145 Y CA -2.238 56.123 58.100 0.435 0.000 1.037 145 Y CB 2.370 40.975 38.460 0.242 0.000 1.320 145 Y HN 0.524 nan 8.280 nan 0.000 0.446 146 P HA 0.155 nan 4.420 nan 0.000 0.279 146 P C -0.479 176.806 177.300 -0.026 0.000 1.282 146 P CA -0.154 62.531 63.100 -0.691 0.000 0.788 146 P CB 1.045 32.436 31.700 -0.514 0.000 1.139 147 K N -1.088 119.151 120.400 -0.268 0.000 2.365 147 K HA 0.026 4.376 4.320 0.051 0.000 0.199 147 K C 0.041 176.719 176.600 0.130 0.000 1.045 147 K CA 0.640 56.801 56.287 -0.211 0.000 0.962 147 K CB -0.426 31.438 32.500 -1.059 0.000 0.759 147 K HN 0.177 nan 8.250 nan 0.000 0.469 148 D N 1.546 121.965 120.400 0.031 0.000 2.383 148 D HA 0.231 4.901 4.640 0.051 0.000 0.252 148 D C -0.671 175.712 176.300 0.138 0.000 1.166 148 D CA 0.404 54.428 54.000 0.040 0.000 0.879 148 D CB 0.917 41.688 40.800 -0.049 0.000 1.164 148 D HN 0.254 nan 8.370 nan 0.000 0.462 149 I N 2.279 122.932 120.570 0.137 0.000 2.743 149 I HA 0.154 4.355 4.170 0.051 0.000 0.292 149 I C -1.504 174.656 176.117 0.071 0.000 1.343 149 I CA -0.697 60.652 61.300 0.081 0.000 1.038 149 I CB 2.074 40.002 38.000 -0.121 0.000 1.311 149 I HN 0.067 nan 8.210 nan 0.000 0.426 150 N N 5.252 123.962 118.700 0.016 0.000 2.399 150 N HA 0.661 5.431 4.740 0.051 0.000 0.295 150 N C -1.730 173.754 175.510 -0.043 0.000 1.048 150 N CA -0.275 52.785 53.050 0.016 0.000 0.886 150 N CB 2.065 40.557 38.487 0.008 0.000 1.185 150 N HN 0.264 nan 8.380 nan 0.000 0.487 151 V N 3.057 122.944 119.914 -0.045 0.000 2.487 151 V HA 0.450 4.600 4.120 0.051 0.000 0.298 151 V C -0.104 175.915 176.094 -0.126 0.000 1.028 151 V CA -0.796 61.420 62.300 -0.140 0.000 0.860 151 V CB 1.418 33.132 31.823 -0.182 0.000 0.991 151 V HN 0.594 nan 8.190 nan 0.000 0.427 152 K N 3.236 123.523 120.400 -0.189 0.000 2.270 152 K HA 0.507 4.858 4.320 0.051 0.000 0.255 152 K C -1.659 174.795 176.600 -0.244 0.000 0.936 152 K CA -0.594 55.623 56.287 -0.116 0.000 0.809 152 K CB 1.616 34.077 32.500 -0.065 0.000 1.131 152 K HN 0.617 nan 8.250 nan 0.000 0.427 153 W N 3.235 124.525 121.300 -0.017 0.000 2.417 153 W HA 0.374 5.062 4.660 0.046 0.000 0.317 153 W C -0.198 176.300 176.519 -0.035 0.000 1.121 153 W CA -0.457 56.879 57.345 -0.016 0.000 1.208 153 W CB 1.288 30.747 29.460 -0.001 0.000 1.253 153 W HN 0.199 nan 8.180 nan 0.000 0.533 154 K N 4.470 124.989 120.400 0.198 0.000 2.397 154 K HA 0.589 4.939 4.320 0.051 0.000 0.253 154 K C -1.047 175.549 176.600 -0.006 0.000 0.932 154 K CA -0.865 55.457 56.287 0.058 0.000 0.795 154 K CB 2.220 34.712 32.500 -0.013 0.000 1.159 154 K HN 0.355 nan 8.250 nan 0.000 0.424 155 I N 2.519 123.022 120.570 -0.112 0.000 2.410 155 I HA 0.106 4.306 4.170 0.051 0.000 0.286 155 I C -0.618 175.338 176.117 -0.269 0.000 1.009 155 I CA -0.640 60.466 61.300 -0.322 0.000 1.111 155 I CB 1.598 39.358 38.000 -0.399 0.000 1.262 155 I HN 0.632 nan 8.210 nan 0.000 0.443 156 D N 5.797 126.034 120.400 -0.271 0.000 2.704 156 D HA -0.209 4.461 4.640 0.051 0.000 0.232 156 D C 1.226 177.473 176.300 -0.087 0.000 1.183 156 D CA 1.686 55.603 54.000 -0.137 0.000 0.647 156 D CB -0.723 40.062 40.800 -0.025 0.000 1.013 156 D HN 1.130 nan 8.370 nan 0.000 0.415 157 G N -0.761 107.985 108.800 -0.089 0.000 2.507 157 G HA2 -0.373 3.617 3.960 0.051 0.000 0.240 157 G HA3 -0.373 3.617 3.960 0.051 0.000 0.240 157 G C 0.524 175.395 174.900 -0.048 0.000 1.119 157 G CA 1.178 46.243 45.100 -0.057 0.000 0.664 157 G HN 1.408 nan 8.290 nan 0.000 0.516 158 S N 0.796 116.462 115.700 -0.058 0.000 2.568 158 S HA 0.411 4.912 4.470 0.051 0.000 0.282 158 S C 0.119 174.698 174.600 -0.034 0.000 1.338 158 S CA 0.717 58.889 58.200 -0.046 0.000 1.045 158 S CB 1.647 64.810 63.200 -0.062 0.000 0.873 158 S HN 0.728 nan 8.310 nan 0.000 0.516 159 E N 1.161 121.355 120.200 -0.011 0.000 2.174 159 E HA 0.269 4.649 4.350 0.051 0.000 0.282 159 E C -0.390 176.227 176.600 0.028 0.000 0.992 159 E CA -0.637 55.773 56.400 0.017 0.000 0.803 159 E CB 0.745 30.456 29.700 0.018 0.000 1.090 159 E HN 0.669 nan 8.360 nan 0.000 0.396 160 R N 3.312 123.855 120.500 0.071 0.000 2.229 160 R HA 0.087 4.458 4.340 0.051 0.000 0.332 160 R C 1.062 177.414 176.300 0.086 0.000 0.989 160 R CA 0.039 56.175 56.100 0.060 0.000 0.842 160 R CB 0.609 30.934 30.300 0.042 0.000 1.119 160 R HN 0.656 nan 8.270 nan 0.000 0.456 161 Q N 2.027 121.857 119.800 0.050 0.000 2.324 161 Q HA 0.131 4.501 4.340 0.051 0.000 0.207 161 Q C -0.207 175.816 176.000 0.039 0.000 0.928 161 Q CA 0.051 55.887 55.803 0.055 0.000 0.890 161 Q CB 0.186 28.949 28.738 0.041 0.000 1.001 161 Q HN 0.356 nan 8.270 nan 0.000 0.517 162 N N 0.910 119.619 118.700 0.015 0.000 2.530 162 N HA 0.328 5.099 4.740 0.051 0.000 0.277 162 N C 0.457 175.950 175.510 -0.027 0.000 1.168 162 N CA 0.996 54.046 53.050 0.000 0.000 0.979 162 N CB 1.289 39.774 38.487 -0.003 0.000 1.141 162 N HN 0.484 nan 8.380 nan 0.000 0.459 163 G N -0.614 108.167 108.800 -0.031 0.000 2.132 163 G HA2 -0.220 3.771 3.960 0.051 0.000 0.234 163 G HA3 -0.220 3.771 3.960 0.051 0.000 0.234 163 G C -0.490 174.350 174.900 -0.100 0.000 0.989 163 G CA 0.001 45.062 45.100 -0.065 0.000 0.676 163 G HN 0.444 nan 8.290 nan 0.000 0.522 164 V N 1.288 121.169 119.914 -0.056 0.000 2.394 164 V HA 0.660 4.811 4.120 0.051 0.000 0.282 164 V C 0.599 176.694 176.094 0.003 0.000 1.031 164 V CA -0.591 61.685 62.300 -0.041 0.000 0.881 164 V CB 1.704 33.573 31.823 0.076 0.000 0.982 164 V HN 0.292 nan 8.190 nan 0.000 0.451 165 L N 5.404 126.619 121.223 -0.014 0.000 2.313 165 L HA 0.599 4.970 4.340 0.051 0.000 0.283 165 L C -0.336 176.527 176.870 -0.012 0.000 1.013 165 L CA -0.394 54.446 54.840 0.000 0.000 0.816 165 L CB 1.670 43.720 42.059 -0.014 0.000 1.236 165 L HN 0.601 nan 8.230 nan 0.000 0.419 166 N N 1.498 120.181 118.700 -0.029 0.000 2.319 166 N HA 0.515 5.286 4.740 0.051 0.000 0.305 166 N C -1.189 174.213 175.510 -0.179 0.000 1.103 166 N CA -0.406 52.528 53.050 -0.193 0.000 0.815 166 N CB 2.362 40.648 38.487 -0.336 0.000 1.288 166 N HN 0.390 nan 8.380 nan 0.000 0.493 167 S N 0.740 116.261 115.700 -0.299 0.000 2.548 167 S HA 0.598 5.098 4.470 0.051 0.000 0.276 167 S C -1.768 172.762 174.600 -0.117 0.000 1.129 167 S CA -0.703 57.464 58.200 -0.055 0.000 0.931 167 S CB 0.830 64.051 63.200 0.036 0.000 1.068 167 S HN 0.397 nan 8.310 nan 0.000 0.480 168 W N 2.938 124.313 121.300 0.126 0.000 2.666 168 W HA 0.369 5.053 4.660 0.040 0.000 0.334 168 W C 0.258 176.853 176.519 0.127 0.000 1.051 168 W CA -0.661 56.770 57.345 0.144 0.000 1.224 168 W CB 1.815 31.353 29.460 0.129 0.000 1.405 168 W HN 0.768 nan 8.180 nan 0.000 0.513 169 T N -0.773 113.986 114.554 0.342 0.000 2.913 169 T HA 0.204 4.584 4.350 0.051 0.000 0.287 169 T C 0.093 174.955 174.700 0.270 0.000 1.008 169 T CA -0.635 61.604 62.100 0.231 0.000 1.067 169 T CB 1.650 70.599 68.868 0.135 0.000 0.996 169 T HN 0.200 nan 8.240 nan 0.000 0.513 170 D N 1.248 121.760 120.400 0.187 0.000 2.361 170 D HA 0.050 4.720 4.640 0.051 0.000 0.239 170 D C 0.495 176.830 176.300 0.058 0.000 1.200 170 D CA -0.113 53.995 54.000 0.179 0.000 0.915 170 D CB 0.507 41.375 40.800 0.112 0.000 1.170 170 D HN 0.703 nan 8.370 nan 0.000 0.444 171 Q N 0.850 120.614 119.800 -0.061 0.000 2.283 171 Q HA -0.080 4.290 4.340 0.051 0.000 0.301 171 Q C -0.646 175.209 176.000 -0.242 0.000 1.063 171 Q CA 0.122 55.633 55.803 -0.486 0.000 0.952 171 Q CB 0.461 28.926 28.738 -0.455 0.000 1.166 171 Q HN 0.277 nan 8.270 nan 0.000 0.381 172 D N 1.157 121.399 120.400 -0.264 0.000 2.390 172 D HA -0.020 4.650 4.640 0.051 0.000 0.249 172 D C 0.882 177.112 176.300 -0.116 0.000 1.144 172 D CA 0.477 54.390 54.000 -0.145 0.000 0.880 172 D CB 0.909 41.629 40.800 -0.134 0.000 1.182 172 D HN 0.576 nan 8.370 nan 0.000 0.451 173 S N 3.115 118.772 115.700 -0.072 0.000 2.447 173 S HA -0.126 4.375 4.470 0.051 0.000 0.233 173 S C 1.506 176.073 174.600 -0.055 0.000 1.006 173 S CA 0.686 58.853 58.200 -0.054 0.000 0.957 173 S CB 0.018 63.199 63.200 -0.032 0.000 0.773 173 S HN 0.486 nan 8.310 nan 0.000 0.507 174 K N 0.911 121.276 120.400 -0.058 0.000 2.244 174 K HA 0.044 4.394 4.320 0.051 0.000 0.200 174 K C 1.137 177.699 176.600 -0.062 0.000 1.052 174 K CA 1.173 57.429 56.287 -0.051 0.000 0.980 174 K CB 0.141 32.617 32.500 -0.041 0.000 0.838 174 K HN 0.564 nan 8.250 nan 0.000 0.481 175 D N -1.887 118.467 120.400 -0.078 0.000 2.469 175 D HA 0.075 4.745 4.640 0.051 0.000 0.213 175 D C -0.058 176.167 176.300 -0.124 0.000 1.135 175 D CA 0.025 53.974 54.000 -0.085 0.000 0.834 175 D CB 0.661 41.424 40.800 -0.062 0.000 1.009 175 D HN -0.121 nan 8.370 nan 0.000 0.507 176 S N -0.791 114.817 115.700 -0.153 0.000 3.382 176 S HA -0.176 4.324 4.470 0.051 0.000 0.293 176 S C 0.580 175.025 174.600 -0.258 0.000 1.262 176 S CA 1.077 59.150 58.200 -0.212 0.000 0.969 176 S CB -2.539 60.533 63.200 -0.213 0.000 1.136 176 S HN 0.856 nan 8.310 nan 0.000 0.635 177 T N -1.071 113.349 114.554 -0.224 0.000 2.862 177 T HA 0.725 5.105 4.350 0.051 0.000 0.276 177 T C -0.217 174.212 174.700 -0.452 0.000 0.974 177 T CA -0.534 61.455 62.100 -0.185 0.000 0.966 177 T CB 0.879 69.702 68.868 -0.074 0.000 1.072 177 T HN 0.184 nan 8.240 nan 0.000 0.538 178 Y N -0.713 119.407 120.300 -0.299 0.000 2.549 178 Y HA 0.653 5.227 4.550 0.041 0.000 0.339 178 Y C 0.552 176.065 175.900 -0.645 0.000 1.053 178 Y CA -0.845 56.990 58.100 -0.442 0.000 1.105 178 Y CB 2.504 40.640 38.460 -0.541 0.000 1.258 178 Y HN 0.778 nan 8.280 nan 0.000 0.478 179 S N 2.225 117.871 115.700 -0.089 0.000 2.632 179 S HA 0.726 5.226 4.470 0.051 0.000 0.289 179 S C -1.351 173.414 174.600 0.275 0.000 1.115 179 S CA -0.938 57.323 58.200 0.102 0.000 0.889 179 S CB 2.105 65.366 63.200 0.102 0.000 1.116 179 S HN 0.644 nan 8.310 nan 0.000 0.486 180 M N 1.854 121.649 119.600 0.324 0.000 2.371 180 M HA 0.490 5.001 4.480 0.051 0.000 0.287 180 M C -1.647 174.708 176.300 0.091 0.000 1.149 180 M CA -0.266 55.075 55.300 0.068 0.000 0.929 180 M CB 2.107 34.689 32.600 -0.030 0.000 1.683 180 M HN 0.645 nan 8.290 nan 0.000 0.470 181 S N 1.870 117.566 115.700 -0.006 0.000 2.454 181 S HA 0.686 5.187 4.470 0.051 0.000 0.306 181 S C -1.258 173.273 174.600 -0.115 0.000 1.100 181 S CA -0.387 57.829 58.200 0.027 0.000 1.087 181 S CB 1.625 64.903 63.200 0.131 0.000 1.019 181 S HN 0.678 nan 8.310 nan 0.000 0.480 182 S N 3.008 118.667 115.700 -0.069 0.000 2.561 182 S HA 0.659 5.159 4.470 0.051 0.000 0.303 182 S C -1.013 173.694 174.600 0.178 0.000 1.110 182 S CA -0.445 57.795 58.200 0.067 0.000 1.034 182 S CB 1.107 64.404 63.200 0.162 0.000 1.010 182 S HN 0.733 nan 8.310 nan 0.000 0.482 183 T N 4.990 119.581 114.554 0.060 0.000 2.792 183 T HA 0.454 4.834 4.350 0.051 0.000 0.280 183 T C -0.871 173.670 174.700 -0.265 0.000 0.990 183 T CA -0.423 61.630 62.100 -0.078 0.000 0.960 183 T CB 1.068 69.872 68.868 -0.107 0.000 0.939 183 T HN 0.513 nan 8.240 nan 0.000 0.439 184 L N 3.873 124.709 121.223 -0.644 0.000 2.265 184 L HA 0.580 4.950 4.340 0.051 0.000 0.289 184 L C -0.269 176.328 176.870 -0.456 0.000 1.033 184 L CA 0.206 54.580 54.840 -0.776 0.000 0.814 184 L CB 1.008 42.158 42.059 -1.515 0.000 1.203 184 L HN 0.553 nan 8.230 nan 0.000 0.423 185 T N 6.716 121.097 114.554 -0.289 0.000 2.779 185 T HA 0.663 5.043 4.350 0.051 0.000 0.280 185 T C -0.329 174.286 174.700 -0.142 0.000 0.987 185 T CA -0.272 61.710 62.100 -0.196 0.000 0.966 185 T CB 0.653 69.438 68.868 -0.139 0.000 0.933 185 T HN 0.470 nan 8.240 nan 0.000 0.442 186 L N 2.061 123.215 121.223 -0.116 0.000 2.309 186 L HA 0.628 4.998 4.340 0.051 0.000 0.261 186 L C 0.877 177.736 176.870 -0.020 0.000 1.021 186 L CA -1.397 53.417 54.840 -0.042 0.000 0.823 186 L CB 2.006 44.076 42.059 0.019 0.000 1.366 186 L HN 0.610 nan 8.230 nan 0.000 0.423 187 T N -2.934 111.632 114.554 0.020 0.000 2.900 187 T HA 0.071 4.451 4.350 0.051 0.000 0.307 187 T C 0.850 175.592 174.700 0.070 0.000 1.065 187 T CA -0.414 61.704 62.100 0.031 0.000 1.105 187 T CB 1.265 70.157 68.868 0.040 0.000 0.979 187 T HN 0.759 nan 8.240 nan 0.000 0.544 188 K N 0.879 121.315 120.400 0.060 0.000 2.103 188 K HA -0.217 4.134 4.320 0.051 0.000 0.207 188 K C 1.636 178.325 176.600 0.149 0.000 1.048 188 K CA 1.913 58.266 56.287 0.110 0.000 0.930 188 K CB -0.399 32.142 32.500 0.069 0.000 0.716 188 K HN 0.744 nan 8.250 nan 0.000 0.444 189 D N 0.683 121.141 120.400 0.098 0.000 2.116 189 D HA -0.201 4.470 4.640 0.051 0.000 0.193 189 D C 1.788 178.157 176.300 0.114 0.000 0.998 189 D CA 1.462 55.513 54.000 0.085 0.000 0.836 189 D CB 0.071 40.905 40.800 0.057 0.000 0.951 189 D HN 0.359 nan 8.370 nan 0.000 0.449 190 E N -1.656 118.632 120.200 0.146 0.000 2.152 190 E HA -0.186 4.195 4.350 0.051 0.000 0.192 190 E C 1.820 178.610 176.600 0.316 0.000 0.983 190 E CA 0.310 56.837 56.400 0.212 0.000 0.818 190 E CB -0.122 29.684 29.700 0.177 0.000 0.758 190 E HN 0.382 nan 8.360 nan 0.000 0.467 191 Y N 1.778 122.167 120.300 0.148 0.000 2.181 191 Y HA -0.164 4.417 4.550 0.052 0.000 0.288 191 Y C 1.541 177.568 175.900 0.212 0.000 1.146 191 Y CA 1.840 60.042 58.100 0.170 0.000 1.164 191 Y CB 0.070 38.543 38.460 0.022 0.000 0.982 191 Y HN 0.035 nan 8.280 nan 0.000 0.515 192 E N -0.392 119.840 120.200 0.053 0.000 2.482 192 E HA -0.095 4.285 4.350 0.051 0.000 0.196 192 E C 1.910 178.477 176.600 -0.054 0.000 1.047 192 E CA 0.191 56.563 56.400 -0.046 0.000 0.869 192 E CB -0.021 29.700 29.700 0.035 0.000 0.836 192 E HN 0.401 nan 8.360 nan 0.000 0.520 193 R N 0.520 121.003 120.500 -0.027 0.000 2.300 193 R HA 0.026 4.396 4.340 0.051 0.000 0.199 193 R C 0.141 176.191 176.300 -0.417 0.000 0.920 193 R CA 0.372 56.368 56.100 -0.174 0.000 1.046 193 R CB 0.376 30.591 30.300 -0.143 0.000 0.984 193 R HN 0.112 nan 8.270 nan 0.000 0.493 194 H N -1.580 117.459 119.070 -0.052 0.000 2.865 194 H HA 0.172 4.759 4.556 0.051 0.000 0.372 194 H C -0.530 174.711 175.328 -0.145 0.000 1.173 194 H CA -0.736 55.241 56.048 -0.119 0.000 1.147 194 H CB 2.159 31.823 29.762 -0.164 0.000 1.805 194 H HN -0.055 nan 8.280 nan 0.000 0.553 195 N N -0.365 118.268 118.700 -0.112 0.000 2.419 195 N HA -0.058 4.713 4.740 0.051 0.000 0.216 195 N C -0.236 175.169 175.510 -0.176 0.000 1.118 195 N CA 0.222 53.225 53.050 -0.079 0.000 0.850 195 N CB 0.885 39.339 38.487 -0.055 0.000 1.292 195 N HN 0.337 nan 8.380 nan 0.000 0.467 196 S N 0.062 115.518 115.700 -0.407 0.000 2.438 196 S HA 0.418 4.918 4.470 0.051 0.000 0.316 196 S C -1.574 172.601 174.600 -0.708 0.000 1.084 196 S CA -0.468 57.500 58.200 -0.385 0.000 1.107 196 S CB -0.128 62.933 63.200 -0.232 0.000 0.981 196 S HN 0.172 nan 8.310 nan 0.000 0.466 197 Y N 2.682 122.731 120.300 -0.417 0.000 2.328 197 Y HA 0.459 5.039 4.550 0.050 0.000 0.336 197 Y C 0.508 176.271 175.900 -0.230 0.000 0.960 197 Y CA -0.679 57.197 58.100 -0.373 0.000 1.134 197 Y CB 2.311 40.358 38.460 -0.687 0.000 1.166 197 Y HN 0.476 nan 8.280 nan 0.000 0.464 198 T N 2.650 117.249 114.554 0.076 0.000 2.879 198 T HA 0.261 4.642 4.350 0.051 0.000 0.290 198 T C -1.234 173.413 174.700 -0.088 0.000 0.993 198 T CA -0.571 61.531 62.100 0.004 0.000 0.975 198 T CB 0.973 69.810 68.868 -0.052 0.000 0.981 198 T HN 0.754 nan 8.240 nan 0.000 0.439 199 c N 4.105 122.525 118.600 -0.300 0.000 2.273 199 c HA 0.620 5.220 4.570 0.051 0.000 0.328 199 c C 0.065 173.919 174.090 -0.394 0.000 1.275 199 c CA -0.403 55.502 56.329 -0.707 0.000 1.704 199 c CB -0.796 41.229 42.510 -0.808 0.000 2.326 199 c HN 0.980 nan 8.230 nan 0.000 0.517 200 E N 4.066 124.042 120.200 -0.374 0.000 2.191 200 E HA 0.640 5.020 4.350 0.051 0.000 0.263 200 E C -0.948 175.527 176.600 -0.209 0.000 0.881 200 E CA -0.254 56.013 56.400 -0.221 0.000 0.757 200 E CB 1.638 31.246 29.700 -0.152 0.000 1.147 200 E HN 0.902 nan 8.360 nan 0.000 0.414 201 A N 3.474 126.194 122.820 -0.168 0.000 2.318 201 A HA 0.546 4.896 4.320 0.051 0.000 0.317 201 A C -0.539 176.991 177.584 -0.091 0.000 1.159 201 A CA -0.575 51.371 52.037 -0.152 0.000 0.799 201 A CB 1.602 20.486 19.000 -0.193 0.000 1.194 201 A HN 0.512 nan 8.150 nan 0.000 0.479 202 T N 3.124 117.640 114.554 -0.063 0.000 2.771 202 T HA 0.537 4.917 4.350 0.051 0.000 0.281 202 T C -0.543 174.175 174.700 0.030 0.000 0.982 202 T CA -0.054 62.035 62.100 -0.020 0.000 0.978 202 T CB 0.296 69.149 68.868 -0.024 0.000 0.930 202 T HN 0.711 nan 8.240 nan 0.000 0.447 203 H N 1.590 120.613 119.070 -0.079 0.000 2.980 203 H HA 0.307 4.892 4.556 0.049 0.000 0.367 203 H C 0.807 176.119 175.328 -0.026 0.000 1.206 203 H CA -0.732 55.274 56.048 -0.071 0.000 1.126 203 H CB 2.007 31.707 29.762 -0.102 0.000 1.838 203 H HN 0.611 nan 8.280 nan 0.000 0.552 204 K N 0.760 120.833 120.400 -0.545 0.000 2.211 204 K HA -0.126 4.224 4.320 0.051 0.000 0.204 204 K C 1.201 177.737 176.600 -0.107 0.000 1.047 204 K CA 2.204 58.309 56.287 -0.303 0.000 0.935 204 K CB -0.057 32.235 32.500 -0.346 0.000 0.728 204 K HN 0.609 nan 8.250 nan 0.000 0.452 205 T N -2.215 112.354 114.554 0.025 0.000 3.085 205 T HA 0.016 4.397 4.350 0.051 0.000 0.263 205 T C 0.789 175.549 174.700 0.099 0.000 1.127 205 T CA 0.216 62.404 62.100 0.146 0.000 1.103 205 T CB 0.152 69.202 68.868 0.303 0.000 0.921 205 T HN 0.079 nan 8.240 nan 0.000 0.510 206 S N 0.545 116.290 115.700 0.075 0.000 2.547 206 S HA 0.454 4.955 4.470 0.051 0.000 0.281 206 S C 1.167 175.778 174.600 0.019 0.000 1.118 206 S CA -0.229 57.998 58.200 0.044 0.000 0.947 206 S CB 1.760 64.986 63.200 0.043 0.000 1.053 206 S HN 0.389 nan 8.310 nan 0.000 0.482 207 T N 1.486 116.046 114.554 0.011 0.000 2.821 207 T HA 0.076 4.457 4.350 0.051 0.000 0.267 207 T C 0.739 175.438 174.700 -0.002 0.000 1.046 207 T CA 0.672 62.773 62.100 0.002 0.000 1.139 207 T CB -0.258 68.611 68.868 0.002 0.000 0.871 207 T HN 0.422 nan 8.240 nan 0.000 0.454 208 S N 2.732 118.432 115.700 0.000 0.000 2.525 208 S HA 0.553 5.053 4.470 0.051 0.000 0.290 208 S C -2.660 171.935 174.600 -0.008 0.000 1.152 208 S CA -1.312 56.884 58.200 -0.006 0.000 1.072 208 S CB 1.427 64.624 63.200 -0.005 0.000 1.027 208 S HN 0.194 nan 8.310 nan 0.000 0.500 209 P HA 0.137 nan 4.420 nan 0.000 0.267 209 P C -0.708 176.572 177.300 -0.034 0.000 1.200 209 P CA -0.261 62.821 63.100 -0.031 0.000 0.772 209 P CB 0.259 31.934 31.700 -0.042 0.000 0.855 210 I N 2.784 123.327 120.570 -0.045 0.000 2.352 210 I HA 0.155 4.355 4.170 0.051 0.000 0.290 210 I C 0.108 176.182 176.117 -0.071 0.000 1.036 210 I CA -0.261 61.010 61.300 -0.049 0.000 1.336 210 I CB 0.424 38.391 38.000 -0.055 0.000 1.407 210 I HN 0.027 nan 8.210 nan 0.000 0.497 211 V N 7.677 127.556 119.914 -0.058 0.000 2.407 211 V HA 0.399 4.549 4.120 0.051 0.000 0.291 211 V C 0.053 176.115 176.094 -0.054 0.000 1.018 211 V CA -0.780 61.480 62.300 -0.067 0.000 0.842 211 V CB 1.914 33.706 31.823 -0.051 0.000 0.996 211 V HN 0.571 nan 8.190 nan 0.000 0.426 212 K N 3.078 123.437 120.400 -0.067 0.000 2.376 212 K HA 0.780 5.130 4.320 0.051 0.000 0.257 212 K C -0.825 175.777 176.600 0.003 0.000 0.939 212 K CA -0.353 55.915 56.287 -0.032 0.000 0.809 212 K CB 2.267 34.740 32.500 -0.044 0.000 1.121 212 K HN 0.650 nan 8.250 nan 0.000 0.425 213 S N 1.684 117.417 115.700 0.055 0.000 2.618 213 S HA 0.794 5.294 4.470 0.051 0.000 0.277 213 S C -1.187 173.543 174.600 0.216 0.000 1.138 213 S CA -0.852 57.394 58.200 0.077 0.000 0.844 213 S CB 1.264 64.468 63.200 0.007 0.000 1.127 213 S HN 0.531 nan 8.310 nan 0.000 0.474 214 F N -0.732 119.290 119.950 0.119 0.000 2.668 214 F HA 0.664 5.221 4.527 0.049 0.000 0.309 214 F C -1.466 174.438 175.800 0.173 0.000 1.117 214 F CA -1.023 57.047 58.000 0.117 0.000 0.951 214 F CB 1.039 40.104 39.000 0.108 0.000 1.323 214 F HN 0.325 nan 8.300 nan 0.000 0.451 215 N N 2.215 121.097 118.700 0.304 0.000 2.424 215 N HA 0.265 5.035 4.740 0.051 0.000 0.271 215 N C 0.676 176.404 175.510 0.363 0.000 0.985 215 N CA -0.661 52.511 53.050 0.205 0.000 0.921 215 N CB 2.327 40.878 38.487 0.107 0.000 1.149 215 N HN 0.908 nan 8.380 nan 0.000 0.492 216 R N 2.869 123.576 120.500 0.345 0.000 2.103 216 R HA -0.198 4.173 4.340 0.051 0.000 0.242 216 R C 1.379 177.793 176.300 0.189 0.000 1.142 216 R CA 1.818 58.112 56.100 0.322 0.000 0.960 216 R CB -0.049 30.271 30.300 0.034 0.000 0.858 216 R HN 0.614 nan 8.270 nan 0.000 0.439 217 N N 0.612 119.380 118.700 0.114 0.000 2.453 217 N HA -0.134 4.637 4.740 0.051 0.000 0.183 217 N C -0.177 175.382 175.510 0.081 0.000 1.041 217 N CA 0.847 53.940 53.050 0.072 0.000 0.900 217 N CB -0.041 38.469 38.487 0.038 0.000 0.961 217 N HN 0.435 nan 8.380 nan 0.000 0.443 218 E N 0.000 120.265 120.200 0.109 0.000 2.725 218 E HA 0.000 4.380 4.350 0.051 0.000 0.291 218 E CA 0.000 56.455 56.400 0.092 0.000 0.976 218 E CB 0.000 29.759 29.700 0.098 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440