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 1esj_1_A DATA FIRST_RESID -11 DATA SEQUENCE MRGSHHHHHH GSMDAQSAAK CLTAVRRHSP LVHSITNNVV TNFTANGLLA DATA SEQUENCE LGASPVMAYA KEEVADMAKI AGALVLNIGT LSKESVEAMI IAGKSANEHG DATA SEQUENCE VPVILDPVGA GATPFRTESA RDIIREVRLA AIRGNAAEIA HTVGVTDWLI DATA SEQUENCE KGVDAGEGGG DIIRLAQQAA QKLNTVIAIT GEVDVIADTS HVYTLHNGHK DATA SEQUENCE LLTKVTGAGS LLTSVVGAFC AVEENPLFAA IAAISSYGVA AQLAAQQTAD DATA SEQUENCE KGPGSFQIEL LNKLSTVTEQ DVQEWATIER VTVS 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 -11 M HA 0.000 nan 4.480 nan 0.000 0.227 -11 M C 0.000 176.212 176.300 -0.147 0.000 1.140 -11 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 -11 M CB 0.000 32.437 32.600 -0.271 0.000 1.302 -10 R N 3.080 123.543 120.500 -0.061 0.000 2.853 -10 R HA 0.449 4.791 4.340 0.003 0.000 0.238 -10 R C 0.612 176.909 176.300 -0.004 0.000 1.538 -10 R CA 0.381 56.475 56.100 -0.009 0.000 1.166 -10 R CB 0.029 30.334 30.300 0.007 0.000 1.201 -10 R HN 0.444 nan 8.270 nan 0.000 0.606 -9 G N -0.141 108.654 108.800 -0.009 0.000 2.557 -9 G HA2 0.233 4.195 3.960 0.003 0.000 0.302 -9 G HA3 0.233 4.195 3.960 0.003 0.000 0.302 -9 G C -0.858 174.019 174.900 -0.040 0.000 1.311 -9 G CA -0.418 44.648 45.100 -0.057 0.000 1.030 -9 G HN 0.339 nan 8.290 nan 0.000 0.509 -8 S N -1.938 113.693 115.700 -0.115 0.000 2.473 -8 S HA 0.478 4.950 4.470 0.003 0.000 0.307 -8 S C -0.183 174.320 174.600 -0.162 0.000 1.094 -8 S CA -0.663 57.543 58.200 0.010 0.000 1.070 -8 S CB 0.941 64.228 63.200 0.144 0.000 1.019 -8 S HN 0.568 nan 8.310 nan 0.000 0.480 -7 H N 2.030 121.222 119.070 0.203 0.000 2.755 -7 H HA 0.353 4.910 4.556 0.003 0.000 0.273 -7 H C 0.012 175.472 175.328 0.219 0.000 1.055 -7 H CA -0.035 56.113 56.048 0.167 0.000 1.191 -7 H CB 0.265 30.110 29.762 0.140 0.000 1.536 -7 H HN 0.739 nan 8.280 nan 0.000 0.529 -6 H N -0.075 119.168 119.070 0.290 0.000 3.277 -6 H HA 0.148 4.706 4.556 0.003 0.000 0.329 -6 H C -1.350 174.232 175.328 0.425 0.000 1.034 -6 H CA -0.906 55.301 56.048 0.265 0.000 1.530 -6 H CB 0.501 30.340 29.762 0.128 0.000 1.837 -6 H HN 0.216 nan 8.280 nan 0.000 0.493 -5 H N 2.985 122.306 119.070 0.419 0.000 2.878 -5 H HA 0.041 4.598 4.556 0.003 0.000 0.290 -5 H C -0.355 175.263 175.328 0.483 0.000 1.065 -5 H CA 0.097 56.342 56.048 0.328 0.000 1.477 -5 H CB 0.074 29.925 29.762 0.149 0.000 1.484 -5 H HN 0.546 nan 8.280 nan 0.000 0.504 -4 H N 4.757 123.916 119.070 0.148 0.000 3.232 -4 H HA 0.100 4.658 4.556 0.003 0.000 0.254 -4 H C 0.193 175.658 175.328 0.229 0.000 1.213 -4 H CA 1.128 57.267 56.048 0.152 0.000 1.503 -4 H CB -0.334 29.407 29.762 -0.035 0.000 1.563 -4 H HN 0.759 nan 8.280 nan 0.000 0.490 -3 H N 2.745 121.792 119.070 -0.039 0.000 1.807 -3 H HA -0.096 4.461 4.556 0.003 0.000 0.116 -3 H C 0.646 175.994 175.328 0.034 0.000 0.959 -3 H CA 0.259 56.258 56.048 -0.081 0.000 0.421 -3 H CB -0.160 29.613 29.762 0.017 0.000 0.324 -3 H HN 0.737 nan 8.280 nan 0.000 0.217 -2 H N 0.310 119.530 119.070 0.250 0.000 2.551 -2 H HA 0.479 5.037 4.556 0.003 0.000 0.266 -2 H C 1.289 176.723 175.328 0.176 0.000 0.964 -2 H CA 1.249 57.420 56.048 0.205 0.000 1.180 -2 H CB 1.011 30.897 29.762 0.206 0.000 1.408 -2 H HN 0.552 nan 8.280 nan 0.000 0.563 -1 G N -0.920 108.081 108.800 0.335 0.000 2.368 -1 G HA2 0.171 4.133 3.960 0.003 0.000 0.302 -1 G HA3 0.171 4.133 3.960 0.003 0.000 0.302 -1 G C -0.728 174.393 174.900 0.367 0.000 1.329 -1 G CA -0.540 44.715 45.100 0.258 0.000 0.935 -1 G HN 0.311 nan 8.290 nan 0.000 0.590 0 S N -0.744 115.118 115.700 0.269 0.000 2.614 0 S HA 0.591 5.063 4.470 0.003 0.000 0.265 0 S C 0.679 175.487 174.600 0.346 0.000 1.303 0 S CA 0.039 58.429 58.200 0.318 0.000 1.000 0 S CB 1.259 64.597 63.200 0.230 0.000 0.935 0 S HN 1.418 nan 8.310 nan 0.000 0.551 1 M N 2.765 122.456 119.600 0.152 0.000 2.251 1 M HA 0.221 4.703 4.480 0.003 0.000 0.343 1 M C -0.648 175.669 176.300 0.029 0.000 1.245 1 M CA 0.438 55.642 55.300 -0.161 0.000 1.061 1 M CB -0.417 31.793 32.600 -0.649 0.000 1.723 1 M HN 0.886 nan 8.290 nan 0.000 0.449 2 D N 3.321 123.704 120.400 -0.029 0.000 2.592 2 D HA 0.550 5.191 4.640 0.003 0.000 0.263 2 D C 0.103 176.390 176.300 -0.023 0.000 1.132 2 D CA -0.222 53.776 54.000 -0.002 0.000 0.996 2 D CB 0.465 41.260 40.800 -0.009 0.000 1.442 2 D HN 0.557 nan 8.370 nan 0.000 0.486 3 A N -0.403 122.416 122.820 -0.001 0.000 2.019 3 A HA -0.225 4.096 4.320 0.003 0.000 0.219 3 A C 1.987 179.566 177.584 -0.008 0.000 1.164 3 A CA 2.155 54.195 52.037 0.004 0.000 0.644 3 A CB -0.867 18.140 19.000 0.012 0.000 0.805 3 A HN 0.671 nan 8.150 nan 0.000 0.449 4 Q N -0.387 119.396 119.800 -0.028 0.000 2.049 4 Q HA -0.115 4.226 4.340 0.003 0.000 0.198 4 Q C 2.106 178.085 176.000 -0.036 0.000 0.971 4 Q CA 1.772 57.554 55.803 -0.035 0.000 0.833 4 Q CB -0.126 28.582 28.738 -0.050 0.000 0.896 4 Q HN 0.569 nan 8.270 nan 0.000 0.434 5 S N 0.365 116.025 115.700 -0.067 0.000 2.406 5 S HA -0.048 4.423 4.470 0.003 0.000 0.228 5 S C 1.913 176.513 174.600 0.000 0.000 1.020 5 S CA 0.770 58.935 58.200 -0.059 0.000 0.965 5 S CB -0.187 62.925 63.200 -0.146 0.000 0.798 5 S HN 0.553 nan 8.310 nan 0.000 0.488 6 A N 1.676 124.495 122.820 -0.002 0.000 1.898 6 A HA 0.143 4.464 4.320 0.003 0.000 0.216 6 A C 2.345 179.981 177.584 0.087 0.000 1.181 6 A CA 1.586 53.646 52.037 0.039 0.000 0.620 6 A CB -1.022 17.984 19.000 0.010 0.000 0.819 6 A HN 0.499 nan 8.150 nan 0.000 0.442 7 A N -0.085 122.768 122.820 0.055 0.000 1.902 7 A HA -0.166 4.155 4.320 0.003 0.000 0.217 7 A C 2.087 179.700 177.584 0.047 0.000 1.181 7 A CA 1.844 53.919 52.037 0.062 0.000 0.623 7 A CB -0.422 18.599 19.000 0.035 0.000 0.818 7 A HN 0.542 nan 8.150 nan 0.000 0.443 8 K N -0.928 119.488 120.400 0.026 0.000 2.148 8 K HA -0.110 4.211 4.320 0.003 0.000 0.204 8 K C 1.944 178.506 176.600 -0.063 0.000 1.050 8 K CA 1.237 57.533 56.287 0.014 0.000 0.942 8 K CB -0.431 32.098 32.500 0.048 0.000 0.724 8 K HN 0.560 nan 8.250 nan 0.000 0.446 9 C N 0.558 119.807 119.300 -0.084 0.000 2.440 9 C HA -0.061 4.400 4.460 0.003 0.000 0.278 9 C C 2.455 177.296 174.990 -0.249 0.000 1.295 9 C CA 0.166 59.033 59.018 -0.252 0.000 1.738 9 C CB -0.649 27.119 27.740 0.046 0.000 1.987 9 C HN 0.455 nan 8.230 nan 0.000 0.492 10 L N 1.102 122.332 121.223 0.011 0.000 2.017 10 L HA -0.132 4.209 4.340 0.003 0.000 0.208 10 L C 2.496 179.290 176.870 -0.127 0.000 1.073 10 L CA 2.254 57.081 54.840 -0.022 0.000 0.745 10 L CB -1.244 40.925 42.059 0.183 0.000 0.894 10 L HN 0.255 nan 8.230 nan 0.000 0.432 11 T N -0.098 114.414 114.554 -0.071 0.000 2.788 11 T HA -0.147 4.204 4.350 0.003 0.000 0.268 11 T C 1.890 176.529 174.700 -0.102 0.000 1.044 11 T CA 1.248 63.308 62.100 -0.067 0.000 1.139 11 T CB -0.493 68.357 68.868 -0.029 0.000 0.867 11 T HN 0.543 nan 8.240 nan 0.000 0.454 12 A N 0.868 123.616 122.820 -0.120 0.000 1.933 12 A HA -0.027 4.294 4.320 0.003 0.000 0.218 12 A C 2.566 180.113 177.584 -0.062 0.000 1.175 12 A CA 1.182 53.194 52.037 -0.041 0.000 0.628 12 A CB -0.921 18.064 19.000 -0.025 0.000 0.814 12 A HN 0.360 nan 8.150 nan 0.000 0.444 13 V N -0.030 119.737 119.914 -0.245 0.000 2.343 13 V HA -0.269 3.853 4.120 0.003 0.000 0.247 13 V C 2.634 178.642 176.094 -0.143 0.000 1.051 13 V CA 2.313 64.453 62.300 -0.267 0.000 1.036 13 V CB -0.776 30.694 31.823 -0.590 0.000 0.654 13 V HN 0.537 nan 8.190 nan 0.000 0.451 14 R N -0.546 119.870 120.500 -0.140 0.000 2.115 14 R HA -0.097 4.245 4.340 0.003 0.000 0.230 14 R C 2.511 178.744 176.300 -0.111 0.000 1.111 14 R CA 1.171 57.214 56.100 -0.095 0.000 0.976 14 R CB -0.325 29.931 30.300 -0.073 0.000 0.870 14 R HN 0.417 nan 8.270 nan 0.000 0.445 15 R N 0.111 120.507 120.500 -0.173 0.000 2.075 15 R HA -0.129 4.212 4.340 0.003 0.000 0.232 15 R C 1.136 177.230 176.300 -0.342 0.000 1.126 15 R CA 1.691 57.620 56.100 -0.285 0.000 0.963 15 R CB 0.002 30.050 30.300 -0.420 0.000 0.858 15 R HN 0.398 nan 8.270 nan 0.000 0.435 16 H N -1.351 117.699 119.070 -0.035 0.000 2.562 16 H HA 0.183 4.740 4.556 0.003 0.000 0.267 16 H C 0.397 175.706 175.328 -0.031 0.000 0.959 16 H CA 0.602 56.635 56.048 -0.026 0.000 1.204 16 H CB 0.695 30.446 29.762 -0.018 0.000 1.430 16 H HN 0.099 nan 8.280 nan 0.000 0.545 17 S N 1.473 117.197 115.700 0.041 0.000 3.524 17 S HA -0.098 4.374 4.470 0.003 0.000 0.377 17 S C -2.453 172.164 174.600 0.030 0.000 0.949 17 S CA -0.316 57.893 58.200 0.014 0.000 1.264 17 S CB -0.744 62.457 63.200 0.002 0.000 0.918 17 S HN 0.360 nan 8.310 nan 0.000 0.517 18 P HA 0.115 nan 4.420 nan 0.000 0.266 18 P C 0.005 177.316 177.300 0.018 0.000 1.195 18 P CA -0.453 62.661 63.100 0.024 0.000 0.768 18 P CB 0.519 32.226 31.700 0.012 0.000 0.838 19 L N 5.285 126.518 121.223 0.017 0.000 2.385 19 L HA 0.150 4.492 4.340 0.003 0.000 0.281 19 L C -0.566 176.325 176.870 0.036 0.000 1.106 19 L CA -0.091 54.758 54.840 0.016 0.000 0.856 19 L CB 0.124 42.185 42.059 0.003 0.000 1.186 19 L HN 0.071 nan 8.230 nan 0.000 0.453 20 V N 5.999 125.940 119.914 0.045 0.000 2.328 20 V HA 0.213 4.335 4.120 0.003 0.000 0.278 20 V C 0.041 176.206 176.094 0.118 0.000 1.021 20 V CA -0.581 61.762 62.300 0.071 0.000 0.838 20 V CB 0.690 32.548 31.823 0.059 0.000 0.999 20 V HN 0.765 nan 8.190 nan 0.000 0.447 21 H N 3.842 122.916 119.070 0.007 0.000 2.723 21 H HA 0.422 4.980 4.556 0.002 0.000 0.294 21 H C -0.311 175.036 175.328 0.031 0.000 1.079 21 H CA -0.401 55.651 56.048 0.007 0.000 1.411 21 H CB 0.723 30.484 29.762 -0.002 0.000 1.439 21 H HN 0.643 nan 8.280 nan 0.000 0.474 22 S N 6.408 122.284 115.700 0.292 0.000 2.449 22 S HA 0.348 4.820 4.470 0.003 0.000 0.310 22 S C -0.156 174.600 174.600 0.259 0.000 1.096 22 S CA -0.755 57.544 58.200 0.164 0.000 1.095 22 S CB 0.983 64.268 63.200 0.142 0.000 1.007 22 S HN 0.554 nan 8.310 nan 0.000 0.474 23 I N 2.983 123.635 120.570 0.137 0.000 2.359 23 I HA 0.444 4.615 4.170 0.003 0.000 0.284 23 I C 0.342 176.513 176.117 0.091 0.000 1.018 23 I CA -0.015 61.430 61.300 0.242 0.000 1.173 23 I CB 1.458 39.520 38.000 0.103 0.000 1.326 23 I HN 0.549 nan 8.210 nan 0.000 0.462 24 T N 4.166 118.746 114.554 0.044 0.000 2.626 24 T HA 0.403 4.755 4.350 0.003 0.000 0.299 24 T C -1.311 173.278 174.700 -0.185 0.000 1.181 24 T CA -0.712 61.361 62.100 -0.044 0.000 1.053 24 T CB 1.499 70.393 68.868 0.043 0.000 1.566 24 T HN 0.706 nan 8.240 nan 0.000 0.486 25 N N 0.439 119.080 118.700 -0.098 0.000 2.477 25 N HA 0.336 5.077 4.740 0.003 0.000 0.284 25 N C 0.592 176.077 175.510 -0.040 0.000 1.182 25 N CA -0.566 52.419 53.050 -0.108 0.000 0.949 25 N CB 0.480 38.930 38.487 -0.061 0.000 1.204 25 N HN 0.640 nan 8.380 nan 0.000 0.526 26 N N -0.070 118.609 118.700 -0.035 0.000 2.573 26 N HA -0.119 4.623 4.740 0.003 0.000 0.187 26 N C 0.457 175.985 175.510 0.030 0.000 1.107 26 N CA 0.604 53.664 53.050 0.017 0.000 0.918 26 N CB -0.202 38.295 38.487 0.018 0.000 0.966 26 N HN 0.381 nan 8.380 nan 0.000 0.448 27 V N -0.122 119.804 119.914 0.019 0.000 2.719 27 V HA -0.049 4.073 4.120 0.003 0.000 0.252 27 V C 1.860 177.981 176.094 0.044 0.000 1.065 27 V CA 1.326 63.640 62.300 0.023 0.000 1.086 27 V CB -0.219 31.611 31.823 0.011 0.000 0.700 27 V HN 0.511 nan 8.190 nan 0.000 0.467 28 V N -2.949 117.002 119.914 0.062 0.000 3.432 28 V HA 0.128 4.250 4.120 0.003 0.000 0.298 28 V C 1.999 178.177 176.094 0.139 0.000 1.464 28 V CA 0.794 63.159 62.300 0.109 0.000 1.046 28 V CB -0.447 31.439 31.823 0.105 0.000 0.887 28 V HN 0.500 nan 8.190 nan 0.000 0.441 29 T N -1.434 113.189 114.554 0.116 0.000 2.684 29 T HA -0.282 4.070 4.350 0.003 0.000 0.267 29 T C 1.898 176.677 174.700 0.131 0.000 1.036 29 T CA 2.227 64.406 62.100 0.133 0.000 1.148 29 T CB -0.871 68.088 68.868 0.151 0.000 0.863 29 T HN 0.551 nan 8.240 nan 0.000 0.436 30 N N 0.360 119.139 118.700 0.132 0.000 2.120 30 N HA -0.126 4.615 4.740 0.003 0.000 0.188 30 N C 1.759 177.367 175.510 0.164 0.000 1.024 30 N CA 1.282 54.409 53.050 0.127 0.000 0.852 30 N CB -0.380 38.178 38.487 0.117 0.000 1.003 30 N HN 0.410 nan 8.380 nan 0.000 0.424 31 F N 1.822 121.796 119.950 0.040 0.000 2.186 31 F HA -0.034 4.494 4.527 0.002 0.000 0.299 31 F C 2.410 178.240 175.800 0.050 0.000 1.090 31 F CA 1.196 59.220 58.000 0.040 0.000 1.307 31 F CB -0.659 38.367 39.000 0.043 0.000 1.019 31 F HN -0.019 nan 8.300 nan 0.000 0.489 32 T N 0.182 114.804 114.554 0.113 0.000 2.746 32 T HA -0.141 4.210 4.350 0.003 0.000 0.267 32 T C 2.245 176.932 174.700 -0.021 0.000 1.039 32 T CA 1.367 63.485 62.100 0.029 0.000 1.142 32 T CB -0.738 68.181 68.868 0.085 0.000 0.866 32 T HN 0.310 nan 8.240 nan 0.000 0.444 33 A N 2.301 125.128 122.820 0.012 0.000 1.873 33 A HA -0.120 4.201 4.320 0.003 0.000 0.215 33 A C 2.286 179.844 177.584 -0.042 0.000 1.186 33 A CA 1.346 53.384 52.037 0.001 0.000 0.616 33 A CB -0.623 18.392 19.000 0.026 0.000 0.823 33 A HN 0.357 nan 8.150 nan 0.000 0.442 34 N N 0.134 118.793 118.700 -0.068 0.000 2.166 34 N HA -0.115 4.627 4.740 0.003 0.000 0.186 34 N C 1.819 177.222 175.510 -0.179 0.000 1.019 34 N CA 1.392 54.381 53.050 -0.103 0.000 0.856 34 N CB -0.617 37.821 38.487 -0.083 0.000 0.993 34 N HN 0.492 nan 8.380 nan 0.000 0.426 35 G N 1.101 109.724 108.800 -0.295 0.000 2.402 35 G HA2 -0.136 3.825 3.960 0.003 0.000 0.216 35 G HA3 -0.136 3.825 3.960 0.003 0.000 0.216 35 G C 1.743 176.576 174.900 -0.113 0.000 1.162 35 G CA 0.240 45.164 45.100 -0.293 0.000 0.777 35 G HN 0.214 nan 8.290 nan 0.000 0.539 36 L N -0.130 121.050 121.223 -0.070 0.000 2.056 36 L HA 0.039 4.380 4.340 0.003 0.000 0.207 36 L C 2.898 179.756 176.870 -0.019 0.000 1.078 36 L CA 0.473 55.303 54.840 -0.016 0.000 0.749 36 L CB -0.307 41.752 42.059 0.000 0.000 0.901 36 L HN 0.178 nan 8.230 nan 0.000 0.433 37 L N -0.619 120.584 121.223 -0.034 0.000 2.046 37 L HA -0.209 4.132 4.340 0.003 0.000 0.208 37 L C 2.856 179.707 176.870 -0.031 0.000 1.077 37 L CA 1.173 55.996 54.840 -0.029 0.000 0.747 37 L CB -0.656 41.385 42.059 -0.030 0.000 0.896 37 L HN 0.257 nan 8.230 nan 0.000 0.432 38 A N -0.045 122.746 122.820 -0.047 0.000 1.902 38 A HA -0.240 4.081 4.320 0.003 0.000 0.217 38 A C 2.194 179.765 177.584 -0.022 0.000 1.181 38 A CA 1.692 53.703 52.037 -0.045 0.000 0.623 38 A CB -0.722 18.233 19.000 -0.074 0.000 0.818 38 A HN 0.334 nan 8.150 nan 0.000 0.443 39 L N -1.086 120.133 121.223 -0.007 0.000 2.042 39 L HA 0.069 4.411 4.340 0.003 0.000 0.210 39 L C 1.621 178.497 176.870 0.009 0.000 1.076 39 L CA 2.561 57.419 54.840 0.029 0.000 0.749 39 L CB -0.284 41.821 42.059 0.076 0.000 0.893 39 L HN 0.797 nan 8.230 nan 0.000 0.432 40 G N -2.711 106.086 108.800 -0.006 0.000 2.173 40 G HA2 0.079 4.040 3.960 0.003 0.000 0.142 40 G HA3 0.079 4.040 3.960 0.003 0.000 0.142 40 G C 0.200 175.087 174.900 -0.022 0.000 1.019 40 G CA 0.004 45.092 45.100 -0.020 0.000 0.699 40 G HN 0.767 nan 8.290 nan 0.000 0.495 41 A N -0.151 122.663 122.820 -0.011 0.000 2.261 41 A HA 0.904 5.226 4.320 0.003 0.000 0.323 41 A C 0.350 177.933 177.584 -0.002 0.000 1.107 41 A CA 0.031 52.065 52.037 -0.005 0.000 0.883 41 A CB 1.237 20.242 19.000 0.008 0.000 1.251 41 A HN 0.897 nan 8.150 nan 0.000 0.502 42 S N 2.385 118.086 115.700 0.003 0.000 2.520 42 S HA 0.542 5.014 4.470 0.003 0.000 0.324 42 S C -2.741 171.862 174.600 0.005 0.000 1.069 42 S CA -0.951 57.248 58.200 -0.001 0.000 1.121 42 S CB 1.153 64.351 63.200 -0.003 0.000 0.971 42 S HN 0.585 nan 8.310 nan 0.000 0.463 43 P HA 0.405 nan 4.420 nan 0.000 0.288 43 P C -1.014 176.285 177.300 -0.002 0.000 1.267 43 P CA -0.518 62.590 63.100 0.014 0.000 0.815 43 P CB 1.556 33.265 31.700 0.015 0.000 0.989 44 V N 4.839 124.755 119.914 0.003 0.000 2.668 44 V HA 0.476 4.597 4.120 0.003 0.000 0.304 44 V C -1.102 174.973 176.094 -0.033 0.000 1.071 44 V CA -0.755 61.513 62.300 -0.054 0.000 0.894 44 V CB 1.917 33.669 31.823 -0.118 0.000 1.008 44 V HN 0.378 nan 8.190 nan 0.000 0.425 45 M N 6.044 125.591 119.600 -0.088 0.000 2.167 45 M HA 0.859 5.341 4.480 0.003 0.000 0.333 45 M C -0.307 175.727 176.300 -0.444 0.000 1.030 45 M CA -0.075 55.149 55.300 -0.126 0.000 0.963 45 M CB 1.633 34.209 32.600 -0.041 0.000 1.589 45 M HN 0.839 nan 8.290 nan 0.000 0.431 46 A N 3.220 125.752 122.820 -0.481 0.000 2.459 46 A HA 0.713 5.035 4.320 0.003 0.000 0.296 46 A C -1.239 176.200 177.584 -0.242 0.000 1.039 46 A CA -0.579 51.158 52.037 -0.499 0.000 0.698 46 A CB 0.638 19.416 19.000 -0.371 0.000 1.261 46 A HN 0.912 nan 8.150 nan 0.000 0.405 47 Y N 1.235 121.594 120.300 0.097 0.000 2.425 47 Y HA 0.481 5.032 4.550 0.002 0.000 0.261 47 Y C 1.442 177.380 175.900 0.063 0.000 1.084 47 Y CA -0.034 58.121 58.100 0.090 0.000 1.248 47 Y CB 0.280 38.778 38.460 0.064 0.000 1.270 47 Y HN 0.757 nan 8.280 nan 0.000 0.524 48 A N 2.770 125.676 122.820 0.143 0.000 2.520 48 A HA 0.053 4.374 4.320 0.003 0.000 0.245 48 A C 1.464 179.096 177.584 0.079 0.000 1.072 48 A CA -0.133 51.962 52.037 0.096 0.000 0.761 48 A CB 0.275 19.303 19.000 0.046 0.000 1.004 48 A HN 0.604 nan 8.150 nan 0.000 0.499 49 K N 1.675 122.119 120.400 0.072 0.000 2.360 49 K HA -0.159 4.163 4.320 0.003 0.000 0.201 49 K C 0.554 177.179 176.600 0.042 0.000 1.046 49 K CA 1.938 58.260 56.287 0.058 0.000 0.945 49 K CB -0.049 32.480 32.500 0.050 0.000 0.750 49 K HN 0.670 nan 8.250 nan 0.000 0.464 50 E N 1.154 121.374 120.200 0.034 0.000 2.427 50 E HA -0.134 4.217 4.350 0.003 0.000 0.196 50 E C 1.259 177.866 176.600 0.011 0.000 1.028 50 E CA 1.262 57.674 56.400 0.020 0.000 0.864 50 E CB 0.256 29.965 29.700 0.014 0.000 0.813 50 E HN 0.776 nan 8.360 nan 0.000 0.514 51 E N -1.006 119.202 120.200 0.013 0.000 2.633 51 E HA -0.031 4.321 4.350 0.003 0.000 0.222 51 E C 1.538 178.145 176.600 0.011 0.000 0.899 51 E CA 0.503 56.899 56.400 -0.006 0.000 1.292 51 E CB 0.004 29.681 29.700 -0.038 0.000 1.257 51 E HN 0.122 nan 8.360 nan 0.000 0.626 52 V N -0.149 119.803 119.914 0.063 0.000 2.392 52 V HA -0.157 3.965 4.120 0.003 0.000 0.249 52 V C 2.520 178.693 176.094 0.133 0.000 1.059 52 V CA 1.803 64.196 62.300 0.155 0.000 1.051 52 V CB -1.037 30.891 31.823 0.176 0.000 0.658 52 V HN 0.340 nan 8.190 nan 0.000 0.455 53 A N 0.614 123.475 122.820 0.068 0.000 1.902 53 A HA -0.199 4.122 4.320 0.003 0.000 0.217 53 A C 1.968 179.555 177.584 0.004 0.000 1.181 53 A CA 1.944 54.008 52.037 0.044 0.000 0.623 53 A CB -0.786 18.236 19.000 0.037 0.000 0.818 53 A HN 0.572 nan 8.150 nan 0.000 0.443 54 D N -1.117 119.276 120.400 -0.012 0.000 2.144 54 D HA -0.101 4.540 4.640 0.003 0.000 0.200 54 D C 1.798 178.058 176.300 -0.068 0.000 0.978 54 D CA 1.463 55.433 54.000 -0.050 0.000 0.833 54 D CB -0.257 40.517 40.800 -0.042 0.000 0.961 54 D HN 0.394 nan 8.370 nan 0.000 0.470 55 M N 0.852 120.416 119.600 -0.061 0.000 2.193 55 M HA 0.069 4.550 4.480 0.003 0.000 0.265 55 M C 1.921 178.219 176.300 -0.004 0.000 1.071 55 M CA 1.020 56.241 55.300 -0.131 0.000 1.140 55 M CB -0.344 32.036 32.600 -0.367 0.000 1.369 55 M HN -0.038 nan 8.290 nan 0.000 0.423 56 A N 0.807 123.733 122.820 0.176 0.000 1.933 56 A HA -0.228 4.094 4.320 0.003 0.000 0.218 56 A C 2.082 179.687 177.584 0.035 0.000 1.175 56 A CA 2.129 54.298 52.037 0.219 0.000 0.628 56 A CB -0.988 18.100 19.000 0.146 0.000 0.814 56 A HN 0.709 nan 8.150 nan 0.000 0.444 57 K N 0.459 120.807 120.400 -0.085 0.000 2.362 57 K HA -0.035 4.287 4.320 0.003 0.000 0.200 57 K C 1.411 177.906 176.600 -0.174 0.000 1.046 57 K CA 1.631 57.759 56.287 -0.266 0.000 0.952 57 K CB -0.547 31.553 32.500 -0.666 0.000 0.753 57 K HN 0.694 nan 8.250 nan 0.000 0.466 58 I N -2.773 117.739 120.570 -0.098 0.000 4.018 58 I HA 0.343 4.515 4.170 0.003 0.000 0.337 58 I C 0.578 176.679 176.117 -0.027 0.000 1.327 58 I CA -0.876 60.386 61.300 -0.063 0.000 1.100 58 I CB 0.455 38.415 38.000 -0.066 0.000 1.025 58 I HN 0.024 nan 8.210 nan 0.000 0.396 59 A N 1.264 124.084 122.820 0.000 0.000 2.287 59 A HA 0.639 4.961 4.320 0.003 0.000 0.273 59 A C 1.360 178.959 177.584 0.026 0.000 1.091 59 A CA 0.174 52.229 52.037 0.030 0.000 0.817 59 A CB 0.556 19.614 19.000 0.097 0.000 1.069 59 A HN 0.368 nan 8.150 nan 0.000 0.492 60 G N -0.819 107.997 108.800 0.028 0.000 2.539 60 G HA2 0.457 4.419 3.960 0.003 0.000 0.215 60 G HA3 0.457 4.419 3.960 0.003 0.000 0.215 60 G C 0.421 175.338 174.900 0.029 0.000 1.141 60 G CA 1.161 46.273 45.100 0.019 0.000 0.806 60 G HN 1.697 nan 8.290 nan 0.000 0.533 61 A N -0.961 121.884 122.820 0.041 0.000 2.594 61 A HA 0.613 4.935 4.320 0.003 0.000 0.296 61 A C -2.016 175.592 177.584 0.041 0.000 1.061 61 A CA -0.591 51.468 52.037 0.038 0.000 0.689 61 A CB 1.436 20.459 19.000 0.039 0.000 1.280 61 A HN 0.581 nan 8.150 nan 0.000 0.406 62 L N 1.757 122.986 121.223 0.010 0.000 2.322 62 L HA 0.824 5.166 4.340 0.003 0.000 0.281 62 L C -1.234 175.605 176.870 -0.052 0.000 1.014 62 L CA -0.404 54.408 54.840 -0.047 0.000 0.815 62 L CB 1.830 43.837 42.059 -0.085 0.000 1.247 62 L HN 0.507 nan 8.230 nan 0.000 0.421 63 V N 6.401 126.275 119.914 -0.067 0.000 2.444 63 V HA 0.462 4.584 4.120 0.003 0.000 0.294 63 V C -0.247 175.814 176.094 -0.055 0.000 1.022 63 V CA -0.546 61.730 62.300 -0.039 0.000 0.850 63 V CB 1.546 33.367 31.823 -0.003 0.000 0.992 63 V HN 0.618 nan 8.190 nan 0.000 0.426 64 L N 4.862 126.056 121.223 -0.049 0.000 2.296 64 L HA 0.608 4.950 4.340 0.003 0.000 0.286 64 L C -0.113 176.738 176.870 -0.032 0.000 1.023 64 L CA -0.274 54.539 54.840 -0.046 0.000 0.812 64 L CB 1.453 43.480 42.059 -0.052 0.000 1.223 64 L HN 0.586 nan 8.230 nan 0.000 0.421 65 N N 4.384 123.070 118.700 -0.024 0.000 2.448 65 N HA 0.284 5.026 4.740 0.003 0.000 0.279 65 N C 0.131 175.623 175.510 -0.031 0.000 1.025 65 N CA -0.500 52.537 53.050 -0.021 0.000 0.898 65 N CB 2.020 40.504 38.487 -0.005 0.000 1.303 65 N HN 0.717 nan 8.380 nan 0.000 0.495 66 I N 1.291 121.840 120.570 -0.035 0.000 3.806 66 I HA 0.340 4.511 4.170 0.003 0.000 0.321 66 I C 1.507 177.608 176.117 -0.026 0.000 1.315 66 I CA -0.479 60.796 61.300 -0.041 0.000 1.148 66 I CB -0.246 37.716 38.000 -0.063 0.000 1.028 66 I HN 0.399 nan 8.210 nan 0.000 0.415 67 G N 2.674 111.463 108.800 -0.019 0.000 2.812 67 G HA2 -0.347 3.614 3.960 0.003 0.000 0.218 67 G HA3 -0.347 3.614 3.960 0.003 0.000 0.218 67 G C 0.984 175.882 174.900 -0.002 0.000 1.287 67 G CA 1.775 46.870 45.100 -0.009 0.000 0.796 67 G HN 0.614 nan 8.290 nan 0.000 0.649 68 T N -0.458 114.092 114.554 -0.008 0.000 3.390 68 T HA 0.602 4.954 4.350 0.003 0.000 0.351 68 T C 0.367 175.068 174.700 0.002 0.000 1.759 68 T CA -0.577 61.525 62.100 0.002 0.000 1.561 68 T CB 0.082 68.946 68.868 -0.007 0.000 1.011 68 T HN 0.590 nan 8.240 nan 0.000 0.689 69 L N 0.310 121.552 121.223 0.032 0.000 2.482 69 L HA 0.868 5.209 4.340 0.003 0.000 0.242 69 L C -0.022 176.916 176.870 0.112 0.000 1.210 69 L CA -0.815 54.057 54.840 0.053 0.000 0.819 69 L CB 0.544 42.639 42.059 0.060 0.000 1.203 69 L HN 0.557 nan 8.230 nan 0.000 0.495 70 S N -1.770 114.009 115.700 0.131 0.000 2.579 70 S HA 0.266 4.737 4.470 0.003 0.000 0.272 70 S C 0.265 174.990 174.600 0.208 0.000 1.141 70 S CA -0.709 57.566 58.200 0.125 0.000 0.843 70 S CB 1.795 65.017 63.200 0.037 0.000 1.122 70 S HN 0.834 nan 8.310 nan 0.000 0.468 71 K N 0.698 121.218 120.400 0.200 0.000 2.152 71 K HA -0.190 4.132 4.320 0.003 0.000 0.206 71 K C 1.731 178.413 176.600 0.136 0.000 1.048 71 K CA 1.931 58.375 56.287 0.261 0.000 0.933 71 K CB -0.258 32.329 32.500 0.144 0.000 0.721 71 K HN 0.800 nan 8.250 nan 0.000 0.447 72 E N 0.242 120.492 120.200 0.083 0.000 2.047 72 E HA -0.161 4.191 4.350 0.003 0.000 0.191 72 E C 1.857 178.491 176.600 0.058 0.000 0.987 72 E CA 1.645 58.081 56.400 0.060 0.000 0.799 72 E CB 0.005 29.731 29.700 0.044 0.000 0.752 72 E HN 0.458 nan 8.360 nan 0.000 0.449 73 S N -0.356 115.372 115.700 0.047 0.000 2.402 73 S HA -0.096 4.376 4.470 0.003 0.000 0.229 73 S C 2.080 176.695 174.600 0.026 0.000 1.021 73 S CA 1.001 59.218 58.200 0.028 0.000 0.974 73 S CB -0.310 62.873 63.200 -0.027 0.000 0.800 73 S HN 0.138 nan 8.310 nan 0.000 0.484 74 V N 2.405 122.338 119.914 0.031 0.000 2.343 74 V HA -0.168 3.953 4.120 0.003 0.000 0.247 74 V C 2.812 178.912 176.094 0.009 0.000 1.051 74 V CA 2.156 64.455 62.300 -0.001 0.000 1.036 74 V CB -0.906 30.900 31.823 -0.029 0.000 0.654 74 V HN 0.628 nan 8.190 nan 0.000 0.451 75 E N 0.431 120.650 120.200 0.033 0.000 2.085 75 E HA -0.255 4.096 4.350 0.003 0.000 0.194 75 E C 2.212 178.831 176.600 0.033 0.000 0.994 75 E CA 1.546 57.966 56.400 0.033 0.000 0.801 75 E CB -0.219 29.507 29.700 0.044 0.000 0.743 75 E HN 0.570 nan 8.360 nan 0.000 0.453 76 A N 0.634 123.481 122.820 0.044 0.000 1.930 76 A HA -0.140 4.182 4.320 0.003 0.000 0.217 76 A C 2.174 179.783 177.584 0.041 0.000 1.175 76 A CA 1.433 53.505 52.037 0.058 0.000 0.627 76 A CB -0.448 18.608 19.000 0.094 0.000 0.815 76 A HN 0.295 nan 8.150 nan 0.000 0.443 77 M N -0.618 118.995 119.600 0.022 0.000 2.159 77 M HA -0.098 4.384 4.480 0.003 0.000 0.263 77 M C 1.983 178.274 176.300 -0.014 0.000 1.063 77 M CA 1.488 56.783 55.300 -0.008 0.000 1.110 77 M CB -0.462 32.124 32.600 -0.023 0.000 1.374 77 M HN 0.394 nan 8.290 nan 0.000 0.411 78 I N -0.134 120.432 120.570 -0.006 0.000 2.353 78 I HA -0.254 3.918 4.170 0.003 0.000 0.248 78 I C 2.211 178.331 176.117 0.006 0.000 1.119 78 I CA 1.156 62.453 61.300 -0.006 0.000 1.417 78 I CB -0.304 37.693 38.000 -0.006 0.000 1.078 78 I HN 0.248 nan 8.210 nan 0.000 0.421 79 I N 0.959 121.539 120.570 0.017 0.000 2.179 79 I HA -0.292 3.879 4.170 0.003 0.000 0.242 79 I C 2.810 178.945 176.117 0.031 0.000 1.088 79 I CA 1.467 62.783 61.300 0.027 0.000 1.357 79 I CB -0.421 37.601 38.000 0.037 0.000 1.051 79 I HN 0.174 nan 8.210 nan 0.000 0.409 80 A N 0.760 123.595 122.820 0.025 0.000 1.898 80 A HA -0.103 4.218 4.320 0.003 0.000 0.216 80 A C 2.428 180.014 177.584 0.003 0.000 1.181 80 A CA 1.795 53.843 52.037 0.019 0.000 0.620 80 A CB -1.386 17.600 19.000 -0.024 0.000 0.819 80 A HN 0.464 nan 8.150 nan 0.000 0.442 81 G N -0.247 108.547 108.800 -0.011 0.000 2.418 81 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 81 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 81 G C 1.673 176.581 174.900 0.013 0.000 1.158 81 G CA 1.076 46.171 45.100 -0.009 0.000 0.771 81 G HN 0.571 nan 8.290 nan 0.000 0.545 82 K N 0.342 120.753 120.400 0.019 0.000 2.097 82 K HA -0.026 4.296 4.320 0.003 0.000 0.205 82 K C 2.808 179.442 176.600 0.058 0.000 1.050 82 K CA 1.139 57.444 56.287 0.029 0.000 0.938 82 K CB -0.197 32.318 32.500 0.024 0.000 0.718 82 K HN 0.297 nan 8.250 nan 0.000 0.442 83 S N 0.761 116.505 115.700 0.073 0.000 2.355 83 S HA -0.136 4.336 4.470 0.003 0.000 0.222 83 S C 2.105 176.812 174.600 0.178 0.000 1.031 83 S CA 1.216 59.494 58.200 0.128 0.000 0.993 83 S CB -0.190 63.058 63.200 0.081 0.000 0.859 83 S HN 0.365 nan 8.310 nan 0.000 0.453 84 A N 2.176 125.054 122.820 0.097 0.000 1.908 84 A HA -0.154 4.168 4.320 0.003 0.000 0.218 84 A C 2.004 179.647 177.584 0.097 0.000 1.181 84 A CA 1.960 54.050 52.037 0.088 0.000 0.627 84 A CB -1.015 18.007 19.000 0.037 0.000 0.818 84 A HN 0.618 nan 8.150 nan 0.000 0.445 85 N N -0.271 118.467 118.700 0.064 0.000 2.104 85 N HA -0.180 4.561 4.740 0.003 0.000 0.190 85 N C 1.660 177.185 175.510 0.026 0.000 1.024 85 N CA 1.638 54.710 53.050 0.036 0.000 0.853 85 N CB -0.463 38.034 38.487 0.016 0.000 1.008 85 N HN 0.790 nan 8.380 nan 0.000 0.424 86 E N -0.284 119.936 120.200 0.035 0.000 2.338 86 E HA -0.137 4.215 4.350 0.003 0.000 0.197 86 E C 0.312 176.769 176.600 -0.238 0.000 1.007 86 E CA 0.945 57.295 56.400 -0.083 0.000 0.849 86 E CB 0.060 29.703 29.700 -0.094 0.000 0.774 86 E HN 0.504 nan 8.360 nan 0.000 0.506 87 H N -1.769 117.304 119.070 0.004 0.000 2.674 87 H HA 0.326 4.884 4.556 0.002 0.000 0.274 87 H C 0.671 176.001 175.328 0.003 0.000 1.121 87 H CA 0.373 56.424 56.048 0.004 0.000 1.132 87 H CB 1.391 31.158 29.762 0.008 0.000 1.606 87 H HN 0.236 nan 8.280 nan 0.000 0.558 88 G N 0.906 109.749 108.800 0.071 0.000 2.198 88 G HA2 -0.286 3.675 3.960 0.003 0.000 0.260 88 G HA3 -0.286 3.675 3.960 0.003 0.000 0.260 88 G C -0.098 174.831 174.900 0.050 0.000 1.025 88 G CA 0.440 45.566 45.100 0.044 0.000 0.769 88 G HN 0.260 nan 8.290 nan 0.000 0.507 89 V N 2.632 122.585 119.914 0.065 0.000 2.385 89 V HA 0.377 4.499 4.120 0.003 0.000 0.269 89 V C -1.055 175.058 176.094 0.031 0.000 1.043 89 V CA -1.470 60.859 62.300 0.048 0.000 0.906 89 V CB 1.336 33.191 31.823 0.054 0.000 0.995 89 V HN 0.277 nan 8.190 nan 0.000 0.467 90 P HA 0.113 nan 4.420 nan 0.000 0.268 90 P C -0.738 176.567 177.300 0.009 0.000 1.204 90 P CA 0.154 63.263 63.100 0.015 0.000 0.768 90 P CB 1.034 32.745 31.700 0.019 0.000 0.842 91 V N 5.043 124.956 119.914 -0.001 0.000 2.448 91 V HA 0.350 4.471 4.120 0.003 0.000 0.295 91 V C 0.392 176.477 176.094 -0.016 0.000 1.025 91 V CA -0.654 61.638 62.300 -0.013 0.000 0.859 91 V CB 1.642 33.453 31.823 -0.019 0.000 0.988 91 V HN 0.388 nan 8.190 nan 0.000 0.431 92 I N 5.483 126.042 120.570 -0.018 0.000 2.441 92 I HA 0.514 4.686 4.170 0.003 0.000 0.295 92 I C -0.450 175.650 176.117 -0.028 0.000 0.994 92 I CA -0.755 60.534 61.300 -0.019 0.000 1.144 92 I CB 1.689 39.682 38.000 -0.012 0.000 1.314 92 I HN 0.480 nan 8.210 nan 0.000 0.445 93 L N 5.848 127.054 121.223 -0.030 0.000 2.341 93 L HA 0.569 4.910 4.340 0.003 0.000 0.278 93 L C -0.719 176.132 176.870 -0.032 0.000 1.005 93 L CA 0.034 54.854 54.840 -0.033 0.000 0.818 93 L CB 1.517 43.554 42.059 -0.036 0.000 1.259 93 L HN 0.451 nan 8.230 nan 0.000 0.418 94 D N 6.342 126.724 120.400 -0.031 0.000 2.464 94 D HA 0.371 5.012 4.640 0.003 0.000 0.243 94 D C -2.299 173.984 176.300 -0.028 0.000 1.104 94 D CA -1.843 52.140 54.000 -0.028 0.000 0.883 94 D CB 1.872 42.659 40.800 -0.022 0.000 1.050 94 D HN 0.396 nan 8.370 nan 0.000 0.524 95 P HA 0.024 nan 4.420 nan 0.000 0.246 95 P C 0.108 177.395 177.300 -0.022 0.000 1.686 95 P CA -0.306 62.776 63.100 -0.030 0.000 0.867 95 P CB -0.125 31.558 31.700 -0.028 0.000 1.733 96 V N 0.858 120.761 119.914 -0.018 0.000 2.583 96 V HA 0.076 4.197 4.120 0.003 0.000 0.302 96 V C 1.906 177.993 176.094 -0.011 0.000 1.033 96 V CA 1.755 64.050 62.300 -0.009 0.000 1.194 96 V CB -1.020 30.800 31.823 -0.005 0.000 0.879 96 V HN 0.651 nan 8.190 nan 0.000 0.482 97 G N 3.406 112.203 108.800 -0.004 0.000 2.179 97 G HA2 -0.127 3.835 3.960 0.003 0.000 0.260 97 G HA3 -0.127 3.835 3.960 0.003 0.000 0.260 97 G C 0.450 175.337 174.900 -0.022 0.000 0.977 97 G CA 0.154 45.248 45.100 -0.009 0.000 0.641 97 G HN 1.766 nan 8.290 nan 0.000 0.533 98 A N -0.154 122.655 122.820 -0.018 0.000 2.524 98 A HA 0.618 4.940 4.320 0.003 0.000 0.250 98 A C 2.034 179.599 177.584 -0.033 0.000 1.078 98 A CA 2.126 54.147 52.037 -0.027 0.000 0.761 98 A CB -0.131 18.863 19.000 -0.010 0.000 1.012 98 A HN 2.413 nan 8.150 nan 0.000 0.500 99 G N 1.326 110.048 108.800 -0.131 0.000 2.279 99 G HA2 -0.052 3.909 3.960 0.003 0.000 0.223 99 G HA3 -0.052 3.909 3.960 0.003 0.000 0.223 99 G C 1.283 175.953 174.900 -0.384 0.000 1.015 99 G CA 0.872 45.718 45.100 -0.423 0.000 0.621 99 G HN 1.958 nan 8.290 nan 0.000 0.506 100 A N -0.093 122.619 122.820 -0.180 0.000 2.119 100 A HA 0.520 4.842 4.320 0.003 0.000 0.217 100 A C 1.365 178.900 177.584 -0.082 0.000 1.153 100 A CA 2.476 54.445 52.037 -0.113 0.000 0.692 100 A CB -0.273 18.697 19.000 -0.050 0.000 0.799 100 A HN 1.980 nan 8.150 nan 0.000 0.458 101 T N -5.768 108.742 114.554 -0.073 0.000 2.942 101 T HA 0.463 4.815 4.350 0.003 0.000 0.327 101 T C -2.391 172.298 174.700 -0.019 0.000 1.360 101 T CA -0.834 61.249 62.100 -0.029 0.000 1.055 101 T CB 2.039 70.915 68.868 0.012 0.000 1.261 101 T HN -0.094 nan 8.240 nan 0.000 0.485 102 P HA -0.124 nan 4.420 nan 0.000 0.213 102 P C 1.387 178.725 177.300 0.063 0.000 1.170 102 P CA 1.015 64.130 63.100 0.025 0.000 0.898 102 P CB -0.115 31.610 31.700 0.042 0.000 0.787 103 F N 1.256 121.186 119.950 -0.033 0.000 2.161 103 F HA -0.163 4.364 4.527 0.001 0.000 0.300 103 F C 2.648 178.430 175.800 -0.029 0.000 1.089 103 F CA 1.489 59.473 58.000 -0.028 0.000 1.282 103 F CB -0.657 38.328 39.000 -0.025 0.000 1.010 103 F HN -0.262 nan 8.300 nan 0.000 0.485 104 R N 0.014 120.479 120.500 -0.058 0.000 2.075 104 R HA -0.092 4.250 4.340 0.003 0.000 0.232 104 R C 2.171 178.372 176.300 -0.164 0.000 1.126 104 R CA 2.221 58.238 56.100 -0.138 0.000 0.963 104 R CB -1.110 29.167 30.300 -0.038 0.000 0.858 104 R HN 0.259 nan 8.270 nan 0.000 0.435 105 T N 0.747 115.233 114.554 -0.114 0.000 2.708 105 T HA -0.120 4.232 4.350 0.003 0.000 0.266 105 T C 1.404 176.032 174.700 -0.120 0.000 1.037 105 T CA 1.758 63.800 62.100 -0.096 0.000 1.146 105 T CB -0.194 68.629 68.868 -0.076 0.000 0.865 105 T HN 0.427 nan 8.240 nan 0.000 0.435 106 E N 1.086 121.199 120.200 -0.145 0.000 2.110 106 E HA -0.074 4.278 4.350 0.003 0.000 0.193 106 E C 2.578 179.048 176.600 -0.217 0.000 0.988 106 E CA 1.177 57.486 56.400 -0.150 0.000 0.804 106 E CB -0.169 29.460 29.700 -0.119 0.000 0.745 106 E HN 0.333 nan 8.360 nan 0.000 0.458 107 S N 0.875 116.356 115.700 -0.364 0.000 2.382 107 S HA -0.131 4.340 4.470 0.003 0.000 0.228 107 S C 2.122 176.599 174.600 -0.206 0.000 1.027 107 S CA 0.906 58.887 58.200 -0.365 0.000 0.991 107 S CB -0.122 62.745 63.200 -0.555 0.000 0.823 107 S HN 0.377 nan 8.310 nan 0.000 0.469 108 A N 1.885 124.604 122.820 -0.168 0.000 1.930 108 A HA -0.076 4.245 4.320 0.003 0.000 0.217 108 A C 2.151 179.682 177.584 -0.088 0.000 1.175 108 A CA 1.153 53.125 52.037 -0.108 0.000 0.627 108 A CB -0.377 18.573 19.000 -0.083 0.000 0.815 108 A HN 0.411 nan 8.150 nan 0.000 0.443 109 R N -0.433 120.013 120.500 -0.091 0.000 2.115 109 R HA -0.068 4.273 4.340 0.003 0.000 0.226 109 R C 1.425 177.684 176.300 -0.067 0.000 1.100 109 R CA 1.221 57.278 56.100 -0.071 0.000 0.980 109 R CB -0.279 29.981 30.300 -0.067 0.000 0.875 109 R HN 0.444 nan 8.270 nan 0.000 0.445 110 D N 0.835 121.187 120.400 -0.080 0.000 2.117 110 D HA -0.119 4.523 4.640 0.003 0.000 0.197 110 D C 1.895 178.162 176.300 -0.055 0.000 0.987 110 D CA 1.073 55.034 54.000 -0.064 0.000 0.829 110 D CB -0.090 40.665 40.800 -0.074 0.000 0.961 110 D HN 0.192 nan 8.370 nan 0.000 0.460 111 I N 0.794 121.326 120.570 -0.064 0.000 2.179 111 I HA -0.238 3.933 4.170 0.003 0.000 0.242 111 I C 2.386 178.478 176.117 -0.043 0.000 1.088 111 I CA 0.852 62.121 61.300 -0.052 0.000 1.357 111 I CB -0.174 37.791 38.000 -0.058 0.000 1.051 111 I HN -0.046 nan 8.210 nan 0.000 0.409 112 I N 0.166 120.709 120.570 -0.046 0.000 2.361 112 I HA -0.278 3.894 4.170 0.003 0.000 0.251 112 I C 2.747 178.843 176.117 -0.035 0.000 1.133 112 I CA 1.124 62.400 61.300 -0.040 0.000 1.413 112 I CB -0.423 37.551 38.000 -0.043 0.000 1.073 112 I HN 0.222 nan 8.210 nan 0.000 0.424 113 R N 0.774 121.253 120.500 -0.036 0.000 2.090 113 R HA -0.116 4.225 4.340 0.003 0.000 0.228 113 R C 1.756 178.042 176.300 -0.023 0.000 1.110 113 R CA 1.144 57.227 56.100 -0.029 0.000 0.973 113 R CB 0.192 30.474 30.300 -0.030 0.000 0.869 113 R HN 0.258 nan 8.270 nan 0.000 0.440 114 E N -0.294 119.892 120.200 -0.024 0.000 2.415 114 E HA 0.092 4.444 4.350 0.003 0.000 0.197 114 E C -0.182 176.409 176.600 -0.015 0.000 1.007 114 E CA 0.227 56.617 56.400 -0.017 0.000 0.890 114 E CB 1.028 30.719 29.700 -0.015 0.000 0.891 114 E HN 0.042 nan 8.360 nan 0.000 0.496 115 V N 1.999 121.902 119.914 -0.019 0.000 2.588 115 V HA 0.330 4.451 4.120 0.003 0.000 0.304 115 V C 0.109 176.192 176.094 -0.019 0.000 1.042 115 V CA -0.886 61.404 62.300 -0.017 0.000 0.877 115 V CB 2.307 34.118 31.823 -0.020 0.000 0.996 115 V HN -0.055 nan 8.190 nan 0.000 0.425 116 R N 4.147 124.638 120.500 -0.015 0.000 2.347 116 R HA 0.547 4.888 4.340 0.003 0.000 0.304 116 R C -1.010 175.280 176.300 -0.017 0.000 1.072 116 R CA -0.249 55.841 56.100 -0.016 0.000 0.980 116 R CB 0.595 30.887 30.300 -0.014 0.000 0.986 116 R HN 0.545 nan 8.270 nan 0.000 0.448 117 L N 1.635 122.845 121.223 -0.021 0.000 2.325 117 L HA 0.384 4.726 4.340 0.003 0.000 0.278 117 L C 1.056 177.914 176.870 -0.021 0.000 1.023 117 L CA -0.449 54.378 54.840 -0.021 0.000 0.811 117 L CB 1.822 43.866 42.059 -0.026 0.000 1.249 117 L HN 0.721 nan 8.230 nan 0.000 0.431 118 A N 2.261 125.071 122.820 -0.017 0.000 2.021 118 A HA 0.596 4.918 4.320 0.003 0.000 0.216 118 A C 0.790 178.362 177.584 -0.020 0.000 1.163 118 A CA 1.062 53.089 52.037 -0.016 0.000 0.676 118 A CB 0.054 19.050 19.000 -0.007 0.000 0.818 118 A HN 0.800 nan 8.150 nan 0.000 0.453 119 A N -1.347 121.461 122.820 -0.019 0.000 2.597 119 A HA 0.646 4.967 4.320 0.003 0.000 0.292 119 A C -1.463 176.107 177.584 -0.025 0.000 1.057 119 A CA -0.449 51.575 52.037 -0.022 0.000 0.674 119 A CB 0.503 19.492 19.000 -0.018 0.000 1.278 119 A HN 0.261 nan 8.150 nan 0.000 0.416 120 I N 1.167 121.721 120.570 -0.027 0.000 2.499 120 I HA 0.519 4.691 4.170 0.003 0.000 0.288 120 I C -0.281 175.818 176.117 -0.030 0.000 1.048 120 I CA -0.714 60.569 61.300 -0.029 0.000 1.062 120 I CB 1.933 39.916 38.000 -0.030 0.000 1.238 120 I HN 0.547 nan 8.210 nan 0.000 0.426 121 R N 4.449 124.929 120.500 -0.033 0.000 2.388 121 R HA 0.794 5.135 4.340 0.003 0.000 0.314 121 R C -0.806 175.475 176.300 -0.031 0.000 0.959 121 R CA -0.442 55.635 56.100 -0.037 0.000 0.851 121 R CB 1.535 31.805 30.300 -0.051 0.000 1.168 121 R HN 0.940 nan 8.270 nan 0.000 0.472 122 G N 2.340 111.124 108.800 -0.026 0.000 2.600 122 G HA2 0.194 4.155 3.960 0.003 0.000 0.293 122 G HA3 0.194 4.155 3.960 0.003 0.000 0.293 122 G C -1.198 173.693 174.900 -0.014 0.000 1.408 122 G CA -0.864 44.225 45.100 -0.018 0.000 0.782 122 G HN 0.602 nan 8.290 nan 0.000 0.482 123 N N -0.642 118.054 118.700 -0.006 0.000 2.434 123 N HA 0.520 5.262 4.740 0.003 0.000 0.266 123 N C 1.547 177.050 175.510 -0.011 0.000 1.223 123 N CA 0.333 53.380 53.050 -0.006 0.000 0.972 123 N CB 1.098 39.586 38.487 0.003 0.000 1.207 123 N HN 0.785 nan 8.380 nan 0.000 0.525 124 A N 0.260 123.070 122.820 -0.017 0.000 1.903 124 A HA -0.191 4.131 4.320 0.003 0.000 0.219 124 A C 2.186 179.741 177.584 -0.048 0.000 1.191 124 A CA 2.737 54.755 52.037 -0.032 0.000 0.638 124 A CB -1.717 17.264 19.000 -0.032 0.000 0.823 124 A HN 0.905 nan 8.150 nan 0.000 0.451 125 A N -0.365 122.439 122.820 -0.026 0.000 1.845 125 A HA -0.186 4.135 4.320 0.003 0.000 0.215 125 A C 1.904 179.509 177.584 0.035 0.000 1.195 125 A CA 1.722 53.747 52.037 -0.020 0.000 0.616 125 A CB -0.718 18.333 19.000 0.085 0.000 0.832 125 A HN 0.647 nan 8.150 nan 0.000 0.443 126 E N -0.264 119.976 120.200 0.067 0.000 2.085 126 E HA -0.190 4.161 4.350 0.003 0.000 0.194 126 E C 1.906 178.521 176.600 0.025 0.000 0.994 126 E CA 1.261 57.702 56.400 0.067 0.000 0.801 126 E CB -0.296 29.422 29.700 0.030 0.000 0.743 126 E HN 0.544 nan 8.360 nan 0.000 0.453 127 I N 1.174 121.737 120.570 -0.012 0.000 2.179 127 I HA -0.231 3.941 4.170 0.003 0.000 0.242 127 I C 2.521 178.605 176.117 -0.055 0.000 1.088 127 I CA 1.226 62.507 61.300 -0.032 0.000 1.357 127 I CB -1.471 36.507 38.000 -0.037 0.000 1.051 127 I HN 0.052 nan 8.210 nan 0.000 0.409 128 A N 0.419 123.179 122.820 -0.099 0.000 1.858 128 A HA -0.233 4.089 4.320 0.003 0.000 0.216 128 A C 2.182 179.671 177.584 -0.159 0.000 1.190 128 A CA 1.569 53.506 52.037 -0.166 0.000 0.617 128 A CB -1.093 17.747 19.000 -0.266 0.000 0.827 128 A HN 0.443 nan 8.150 nan 0.000 0.443 129 H N -0.421 118.620 119.070 -0.048 0.000 2.489 129 H HA -0.062 4.495 4.556 0.003 0.000 0.293 129 H C 2.064 177.354 175.328 -0.062 0.000 1.066 129 H CA 1.761 57.777 56.048 -0.053 0.000 1.305 129 H CB -0.444 29.294 29.762 -0.041 0.000 1.386 129 H HN 0.478 nan 8.280 nan 0.000 0.551 130 T N -0.165 114.416 114.554 0.045 0.000 2.937 130 T HA 0.001 4.352 4.350 0.003 0.000 0.260 130 T C 2.267 176.945 174.700 -0.037 0.000 1.051 130 T CA 0.726 62.823 62.100 -0.005 0.000 1.141 130 T CB 0.042 68.901 68.868 -0.016 0.000 0.879 130 T HN 0.102 nan 8.240 nan 0.000 0.459 131 V N 0.760 120.642 119.914 -0.053 0.000 2.992 131 V HA 0.229 4.351 4.120 0.003 0.000 0.250 131 V C 1.868 177.899 176.094 -0.106 0.000 1.090 131 V CA 0.690 62.945 62.300 -0.074 0.000 1.101 131 V CB -0.557 31.222 31.823 -0.073 0.000 0.743 131 V HN 0.463 nan 8.190 nan 0.000 0.468 132 G N 1.186 109.920 108.800 -0.109 0.000 2.916 132 G HA2 0.250 4.212 3.960 0.003 0.000 0.280 132 G HA3 0.250 4.212 3.960 0.003 0.000 0.280 132 G C 1.273 176.078 174.900 -0.157 0.000 0.758 132 G CA 0.542 45.549 45.100 -0.156 0.000 1.993 132 G HN 0.385 nan 8.290 nan 0.000 0.564 133 V N 0.893 120.694 119.914 -0.188 0.000 2.392 133 V HA -0.033 4.089 4.120 0.003 0.000 0.249 133 V C 1.365 177.338 176.094 -0.201 0.000 1.059 133 V CA 1.850 64.052 62.300 -0.164 0.000 1.051 133 V CB -1.396 30.332 31.823 -0.160 0.000 0.658 133 V HN 0.601 nan 8.190 nan 0.000 0.455 134 T N -1.382 112.951 114.554 -0.368 0.000 2.942 134 T HA 0.505 4.857 4.350 0.003 0.000 0.289 134 T C 0.272 174.748 174.700 -0.374 0.000 1.044 134 T CA 0.083 61.925 62.100 -0.430 0.000 1.023 134 T CB 1.668 69.987 68.868 -0.915 0.000 1.123 134 T HN 0.501 nan 8.240 nan 0.000 0.512 135 D N -0.480 119.818 120.400 -0.171 0.000 2.378 135 D HA -0.047 4.595 4.640 0.003 0.000 0.227 135 D C 1.258 177.570 176.300 0.020 0.000 1.012 135 D CA 0.242 54.219 54.000 -0.039 0.000 0.905 135 D CB -0.143 40.694 40.800 0.061 0.000 0.895 135 D HN 0.794 nan 8.370 nan 0.000 0.532 136 W N -0.351 120.948 121.300 -0.002 0.000 2.975 136 W HA 0.331 4.992 4.660 0.002 0.000 0.316 136 W C 1.117 177.630 176.519 -0.010 0.000 1.131 136 W CA -0.630 56.712 57.345 -0.006 0.000 1.624 136 W CB -0.585 28.872 29.460 -0.004 0.000 1.038 136 W HN -0.112 nan 8.180 nan 0.000 0.571 137 L N 2.373 123.224 121.223 -0.620 0.000 2.034 137 L HA -0.121 4.220 4.340 0.003 0.000 0.217 137 L C 0.826 177.613 176.870 -0.139 0.000 1.077 137 L CA 1.895 56.412 54.840 -0.540 0.000 0.769 137 L CB -0.941 40.785 42.059 -0.556 0.000 0.890 137 L HN -0.201 nan 8.230 nan 0.000 0.435 138 I N 1.477 121.983 120.570 -0.107 0.000 2.379 138 I HA 0.097 4.269 4.170 0.003 0.000 0.290 138 I C 0.589 176.716 176.117 0.016 0.000 1.063 138 I CA 0.207 61.478 61.300 -0.047 0.000 1.351 138 I CB 0.646 38.601 38.000 -0.075 0.000 1.410 138 I HN 0.185 nan 8.210 nan 0.000 0.505 139 K N 3.920 124.342 120.400 0.037 0.000 2.185 139 K HA 0.751 5.072 4.320 0.003 0.000 0.240 139 K C 0.253 176.869 176.600 0.027 0.000 0.983 139 K CA -0.140 56.180 56.287 0.056 0.000 0.873 139 K CB 2.218 34.765 32.500 0.079 0.000 1.118 139 K HN 0.791 nan 8.250 nan 0.000 0.441 140 G N 0.163 108.979 108.800 0.027 0.000 2.249 140 G HA2 0.052 4.014 3.960 0.003 0.000 0.089 140 G HA3 0.052 4.014 3.960 0.003 0.000 0.089 140 G C -1.650 173.258 174.900 0.013 0.000 1.206 140 G CA -0.285 44.824 45.100 0.015 0.000 1.190 140 G HN 0.562 nan 8.290 nan 0.000 0.454 141 V N 1.179 121.097 119.914 0.006 0.000 2.808 141 V HA 0.599 4.721 4.120 0.003 0.000 0.308 141 V C -1.607 174.487 176.094 0.000 0.000 1.099 141 V CA -0.697 61.606 62.300 0.005 0.000 0.920 141 V CB 2.014 33.840 31.823 0.005 0.000 1.014 141 V HN 0.701 nan 8.190 nan 0.000 0.425 142 D N 2.694 123.095 120.400 0.001 0.000 2.193 142 D HA 0.857 5.498 4.640 0.003 0.000 0.244 142 D C 0.026 176.326 176.300 -0.001 0.000 1.064 142 D CA 0.175 54.173 54.000 -0.002 0.000 0.845 142 D CB 1.982 42.782 40.800 -0.001 0.000 1.148 142 D HN 1.013 nan 8.370 nan 0.000 0.464 143 A N 1.012 123.830 122.820 -0.003 0.000 2.493 143 A HA 0.796 5.117 4.320 0.003 0.000 0.300 143 A C -0.060 177.523 177.584 -0.002 0.000 1.152 143 A CA -0.600 51.437 52.037 -0.001 0.000 0.643 143 A CB 0.447 19.447 19.000 0.000 0.000 1.316 143 A HN 0.547 nan 8.150 nan 0.000 0.469 144 G N -0.863 107.936 108.800 -0.001 0.000 2.544 144 G HA2 0.458 4.419 3.960 0.003 0.000 0.242 144 G HA3 0.458 4.419 3.960 0.003 0.000 0.242 144 G C 0.336 175.234 174.900 -0.003 0.000 1.247 144 G CA 1.078 46.177 45.100 -0.002 0.000 0.840 144 G HN 1.090 nan 8.290 nan 0.000 0.578 145 E N -0.223 119.974 120.200 -0.005 0.000 3.361 145 E HA -0.291 4.061 4.350 0.003 0.000 0.443 145 E C 0.961 177.556 176.600 -0.008 0.000 1.573 145 E CA 1.880 58.276 56.400 -0.006 0.000 1.190 145 E CB -1.415 28.282 29.700 -0.005 0.000 1.374 145 E HN 2.182 nan 8.360 nan 0.000 0.442 146 G N -1.106 107.690 108.800 -0.007 0.000 2.515 146 G HA2 0.404 4.366 3.960 0.003 0.000 0.686 146 G HA3 0.404 4.366 3.960 0.003 0.000 0.686 146 G C 0.197 175.093 174.900 -0.008 0.000 1.274 146 G CA 0.351 45.446 45.100 -0.008 0.000 0.874 146 G HN 1.170 nan 8.290 nan 0.000 0.631 147 G N -1.534 107.262 108.800 -0.006 0.000 4.204 147 G HA2 0.492 4.454 3.960 0.003 0.000 0.198 147 G HA3 0.492 4.454 3.960 0.003 0.000 0.198 147 G C 1.475 176.376 174.900 0.002 0.000 0.964 147 G CA 1.622 46.719 45.100 -0.004 0.000 0.914 147 G HN 2.084 nan 8.290 nan 0.000 0.317 148 G N 1.795 110.598 108.800 0.005 0.000 2.394 148 G HA2 0.024 3.985 3.960 0.003 0.000 0.214 148 G HA3 0.024 3.985 3.960 0.003 0.000 0.214 148 G C 1.400 176.301 174.900 0.002 0.000 1.176 148 G CA 1.995 47.099 45.100 0.006 0.000 0.786 148 G HN 0.547 nan 8.290 nan 0.000 0.533 149 D N 1.056 121.455 120.400 -0.001 0.000 2.219 149 D HA -0.105 4.537 4.640 0.003 0.000 0.205 149 D C 2.204 178.498 176.300 -0.010 0.000 0.970 149 D CA 0.384 54.381 54.000 -0.005 0.000 0.851 149 D CB -0.319 40.477 40.800 -0.008 0.000 0.943 149 D HN 0.283 nan 8.370 nan 0.000 0.488 150 I N 0.750 121.314 120.570 -0.010 0.000 2.439 150 I HA -0.098 4.073 4.170 0.003 0.000 0.251 150 I C 2.545 178.658 176.117 -0.007 0.000 1.139 150 I CA 0.383 61.675 61.300 -0.013 0.000 1.438 150 I CB -0.584 37.407 38.000 -0.014 0.000 1.085 150 I HN 0.044 nan 8.210 nan 0.000 0.427 151 I N 0.574 121.144 120.570 0.000 0.000 2.202 151 I HA -0.269 3.903 4.170 0.003 0.000 0.242 151 I C 2.697 178.815 176.117 0.003 0.000 1.091 151 I CA 1.231 62.535 61.300 0.007 0.000 1.368 151 I CB -0.342 37.665 38.000 0.011 0.000 1.058 151 I HN 0.154 nan 8.210 nan 0.000 0.410 152 R N 0.160 120.659 120.500 -0.001 0.000 2.115 152 R HA -0.150 4.192 4.340 0.003 0.000 0.230 152 R C 2.240 178.534 176.300 -0.009 0.000 1.111 152 R CA 0.999 57.097 56.100 -0.003 0.000 0.976 152 R CB -0.408 29.892 30.300 -0.001 0.000 0.870 152 R HN 0.249 nan 8.270 nan 0.000 0.445 153 L N 0.858 122.072 121.223 -0.014 0.000 2.017 153 L HA -0.080 4.261 4.340 0.003 0.000 0.208 153 L C 2.225 179.082 176.870 -0.023 0.000 1.073 153 L CA 2.005 56.831 54.840 -0.025 0.000 0.745 153 L CB -0.693 41.346 42.059 -0.032 0.000 0.894 153 L HN 0.090 nan 8.230 nan 0.000 0.432 154 A N -1.041 121.771 122.820 -0.014 0.000 1.933 154 A HA -0.229 4.093 4.320 0.003 0.000 0.218 154 A C 2.158 179.737 177.584 -0.008 0.000 1.175 154 A CA 1.757 53.788 52.037 -0.009 0.000 0.628 154 A CB -0.548 18.454 19.000 0.005 0.000 0.814 154 A HN 0.696 nan 8.150 nan 0.000 0.444 155 Q N -0.668 119.129 119.800 -0.006 0.000 2.079 155 Q HA -0.199 4.143 4.340 0.003 0.000 0.200 155 Q C 2.276 178.265 176.000 -0.018 0.000 0.974 155 Q CA 1.517 57.313 55.803 -0.010 0.000 0.840 155 Q CB -0.244 28.489 28.738 -0.008 0.000 0.898 155 Q HN 0.766 nan 8.270 nan 0.000 0.430 156 Q N 0.364 120.153 119.800 -0.018 0.000 2.084 156 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 156 Q C 2.121 178.103 176.000 -0.029 0.000 0.978 156 Q CA 1.407 57.197 55.803 -0.021 0.000 0.844 156 Q CB -0.192 28.533 28.738 -0.022 0.000 0.898 156 Q HN 0.379 nan 8.270 nan 0.000 0.426 157 A N 0.923 123.724 122.820 -0.032 0.000 1.897 157 A HA -0.027 4.295 4.320 0.003 0.000 0.215 157 A C 2.289 179.853 177.584 -0.033 0.000 1.181 157 A CA 1.350 53.365 52.037 -0.036 0.000 0.620 157 A CB -0.704 18.274 19.000 -0.037 0.000 0.821 157 A HN 0.380 nan 8.150 nan 0.000 0.443 158 A N -0.475 122.328 122.820 -0.028 0.000 1.902 158 A HA -0.215 4.107 4.320 0.003 0.000 0.217 158 A C 2.130 179.694 177.584 -0.034 0.000 1.181 158 A CA 1.701 53.720 52.037 -0.029 0.000 0.623 158 A CB -0.543 18.442 19.000 -0.025 0.000 0.818 158 A HN 0.657 nan 8.150 nan 0.000 0.443 159 Q N -1.006 118.774 119.800 -0.033 0.000 2.123 159 Q HA -0.091 4.250 4.340 0.003 0.000 0.199 159 Q C 2.128 178.110 176.000 -0.030 0.000 0.966 159 Q CA 1.083 56.866 55.803 -0.033 0.000 0.845 159 Q CB -0.139 28.581 28.738 -0.030 0.000 0.907 159 Q HN 0.404 nan 8.270 nan 0.000 0.439 160 K N 1.210 121.591 120.400 -0.031 0.000 2.057 160 K HA -0.071 4.251 4.320 0.003 0.000 0.206 160 K C 1.642 178.222 176.600 -0.033 0.000 1.050 160 K CA 1.132 57.400 56.287 -0.032 0.000 0.935 160 K CB 0.033 32.509 32.500 -0.040 0.000 0.715 160 K HN 0.230 nan 8.250 nan 0.000 0.439 161 L N 0.115 121.317 121.223 -0.035 0.000 2.607 161 L HA 0.090 4.432 4.340 0.003 0.000 0.228 161 L C 0.212 177.062 176.870 -0.032 0.000 1.123 161 L CA -0.114 54.706 54.840 -0.034 0.000 0.890 161 L CB -0.337 41.701 42.059 -0.036 0.000 1.103 161 L HN 0.200 nan 8.230 nan 0.000 0.468 162 N N 0.802 119.482 118.700 -0.033 0.000 2.714 162 N HA -0.195 4.546 4.740 0.003 0.000 0.253 162 N C -0.183 175.305 175.510 -0.037 0.000 1.024 162 N CA 1.083 54.111 53.050 -0.035 0.000 0.726 162 N CB -0.593 37.874 38.487 -0.032 0.000 0.908 162 N HN 0.446 nan 8.380 nan 0.000 0.542 163 T N -2.105 112.427 114.554 -0.037 0.000 2.647 163 T HA 0.625 4.977 4.350 0.003 0.000 0.295 163 T C -1.161 173.519 174.700 -0.034 0.000 1.126 163 T CA -0.161 61.917 62.100 -0.035 0.000 1.040 163 T CB 1.032 69.881 68.868 -0.031 0.000 1.472 163 T HN -0.032 nan 8.240 nan 0.000 0.500 164 V N 2.969 122.864 119.914 -0.031 0.000 2.439 164 V HA 0.507 4.629 4.120 0.003 0.000 0.282 164 V C -0.321 175.761 176.094 -0.020 0.000 1.039 164 V CA -0.692 61.594 62.300 -0.024 0.000 0.913 164 V CB 1.197 33.005 31.823 -0.024 0.000 0.983 164 V HN 0.576 nan 8.190 nan 0.000 0.460 165 I N 4.343 124.906 120.570 -0.013 0.000 2.362 165 I HA 0.554 4.725 4.170 0.003 0.000 0.289 165 I C 0.326 176.437 176.117 -0.009 0.000 0.994 165 I CA -0.420 60.872 61.300 -0.014 0.000 1.158 165 I CB 1.500 39.491 38.000 -0.015 0.000 1.315 165 I HN 0.669 nan 8.210 nan 0.000 0.451 166 A N 8.290 131.100 122.820 -0.017 0.000 2.399 166 A HA 0.654 4.976 4.320 0.003 0.000 0.327 166 A C -0.217 177.354 177.584 -0.022 0.000 1.367 166 A CA -0.445 51.580 52.037 -0.019 0.000 0.842 166 A CB 0.056 19.036 19.000 -0.033 0.000 1.142 166 A HN 0.634 nan 8.150 nan 0.000 0.495 167 I N 3.884 124.444 120.570 -0.016 0.000 2.281 167 I HA 0.161 4.333 4.170 0.003 0.000 0.293 167 I C 0.836 176.940 176.117 -0.021 0.000 1.085 167 I CA -0.155 61.133 61.300 -0.019 0.000 1.257 167 I CB 0.868 38.857 38.000 -0.018 0.000 1.430 167 I HN 0.689 nan 8.210 nan 0.000 0.489 168 T N 2.410 116.952 114.554 -0.020 0.000 2.904 168 T HA 0.799 5.150 4.350 0.003 0.000 0.290 168 T C 0.316 175.009 174.700 -0.013 0.000 1.018 168 T CA -0.457 61.633 62.100 -0.017 0.000 1.075 168 T CB 2.100 70.960 68.868 -0.012 0.000 0.986 168 T HN 0.833 nan 8.240 nan 0.000 0.523 169 G N 0.596 109.389 108.800 -0.012 0.000 2.325 169 G HA2 0.285 4.247 3.960 0.003 0.000 0.295 169 G HA3 0.285 4.247 3.960 0.003 0.000 0.295 169 G C 0.291 175.178 174.900 -0.021 0.000 1.274 169 G CA -0.098 44.994 45.100 -0.013 0.000 0.857 169 G HN 0.644 nan 8.290 nan 0.000 0.499 170 E N -1.216 118.968 120.200 -0.026 0.000 2.114 170 E HA -0.136 4.216 4.350 0.003 0.000 0.199 170 E C 0.672 177.238 176.600 -0.056 0.000 1.008 170 E CA 1.668 58.049 56.400 -0.032 0.000 0.810 170 E CB -0.123 29.559 29.700 -0.031 0.000 0.739 170 E HN 0.238 nan 8.360 nan 0.000 0.456 171 V N 2.613 122.474 119.914 -0.088 0.000 2.487 171 V HA 0.157 4.279 4.120 0.003 0.000 0.298 171 V C -0.706 175.304 176.094 -0.141 0.000 1.028 171 V CA -0.837 61.348 62.300 -0.192 0.000 0.860 171 V CB 1.820 33.504 31.823 -0.233 0.000 0.991 171 V HN 0.118 nan 8.190 nan 0.000 0.427 172 D N 3.349 123.663 120.400 -0.144 0.000 2.210 172 D HA 0.446 5.088 4.640 0.003 0.000 0.249 172 D C -0.593 175.674 176.300 -0.054 0.000 1.062 172 D CA -0.074 53.883 54.000 -0.072 0.000 0.891 172 D CB 2.559 43.335 40.800 -0.041 0.000 1.186 172 D HN 0.229 nan 8.370 nan 0.000 0.432 173 V N 3.529 123.430 119.914 -0.021 0.000 2.409 173 V HA 0.428 4.549 4.120 0.003 0.000 0.291 173 V C 0.172 176.284 176.094 0.030 0.000 1.020 173 V CA -0.656 61.651 62.300 0.012 0.000 0.848 173 V CB 1.418 33.243 31.823 0.004 0.000 0.990 173 V HN 0.360 nan 8.190 nan 0.000 0.430 174 I N 3.967 124.581 120.570 0.074 0.000 2.498 174 I HA 0.898 5.069 4.170 0.003 0.000 0.290 174 I C -0.052 176.139 176.117 0.123 0.000 1.032 174 I CA -0.589 60.755 61.300 0.073 0.000 1.073 174 I CB 2.073 40.105 38.000 0.053 0.000 1.251 174 I HN 0.696 nan 8.210 nan 0.000 0.426 175 A N 4.351 127.219 122.820 0.080 0.000 2.594 175 A HA 0.769 5.090 4.320 0.003 0.000 0.295 175 A C -1.579 176.028 177.584 0.038 0.000 1.071 175 A CA -0.583 51.507 52.037 0.089 0.000 0.685 175 A CB 1.948 20.985 19.000 0.062 0.000 1.285 175 A HN 0.736 nan 8.150 nan 0.000 0.405 176 D N -0.526 119.890 120.400 0.026 0.000 2.723 176 D HA 0.406 5.047 4.640 0.003 0.000 0.247 176 D C 0.708 176.973 176.300 -0.059 0.000 1.134 176 D CA 0.349 54.332 54.000 -0.029 0.000 1.099 176 D CB -0.275 40.493 40.800 -0.054 0.000 1.287 176 D HN 0.192 nan 8.370 nan 0.000 0.634 177 T N -0.991 113.510 114.554 -0.089 0.000 3.051 177 T HA -0.040 4.312 4.350 0.003 0.000 0.269 177 T C 1.313 175.925 174.700 -0.147 0.000 1.127 177 T CA 1.711 63.753 62.100 -0.098 0.000 1.107 177 T CB -0.155 68.660 68.868 -0.088 0.000 0.898 177 T HN 0.424 nan 8.240 nan 0.000 0.517 178 S N -0.729 114.820 115.700 -0.252 0.000 2.663 178 S HA 0.146 4.618 4.470 0.003 0.000 0.247 178 S C 0.069 174.370 174.600 -0.499 0.000 1.074 178 S CA -0.562 57.382 58.200 -0.426 0.000 0.955 178 S CB 0.291 63.106 63.200 -0.642 0.000 0.901 178 S HN 0.415 nan 8.310 nan 0.000 0.505 179 H N 0.265 119.340 119.070 0.007 0.000 2.771 179 H HA 0.722 5.280 4.556 0.003 0.000 0.367 179 H C -1.037 174.337 175.328 0.076 0.000 1.172 179 H CA -0.589 55.482 56.048 0.039 0.000 1.186 179 H CB 1.654 31.483 29.762 0.112 0.000 1.790 179 H HN 0.077 nan 8.280 nan 0.000 0.556 180 V N 1.927 121.944 119.914 0.170 0.000 2.808 180 V HA 0.324 4.446 4.120 0.003 0.000 0.308 180 V C -1.308 174.823 176.094 0.061 0.000 1.099 180 V CA -0.836 61.548 62.300 0.141 0.000 0.920 180 V CB 1.670 33.528 31.823 0.058 0.000 1.014 180 V HN 0.598 nan 8.190 nan 0.000 0.425 181 Y N 1.021 121.363 120.300 0.071 0.000 2.576 181 Y HA 0.765 5.317 4.550 0.003 0.000 0.346 181 Y C 0.434 176.367 175.900 0.055 0.000 1.018 181 Y CA -0.824 57.318 58.100 0.071 0.000 1.050 181 Y CB 2.578 41.083 38.460 0.075 0.000 1.280 181 Y HN 0.719 nan 8.280 nan 0.000 0.474 182 T N 0.993 115.695 114.554 0.246 0.000 2.841 182 T HA 0.765 5.116 4.350 0.003 0.000 0.283 182 T C -1.439 173.359 174.700 0.162 0.000 1.000 182 T CA -0.812 61.368 62.100 0.133 0.000 0.977 182 T CB 0.893 69.849 68.868 0.147 0.000 0.979 182 T HN 0.308 nan 8.240 nan 0.000 0.446 183 L N 3.546 124.762 121.223 -0.012 0.000 2.346 183 L HA 0.452 4.793 4.340 0.003 0.000 0.276 183 L C 0.247 177.046 176.870 -0.119 0.000 1.006 183 L CA -0.636 54.245 54.840 0.069 0.000 0.817 183 L CB 1.317 43.402 42.059 0.044 0.000 1.272 183 L HN 0.900 nan 8.230 nan 0.000 0.421 184 H N 1.955 121.063 119.070 0.064 0.000 2.500 184 H HA 0.378 4.936 4.556 0.003 0.000 0.243 184 H C -0.702 174.661 175.328 0.060 0.000 1.318 184 H CA -0.260 55.822 56.048 0.056 0.000 1.077 184 H CB 0.818 30.613 29.762 0.054 0.000 1.748 184 H HN 0.634 nan 8.280 nan 0.000 0.556 185 N N -0.206 118.573 118.700 0.131 0.000 2.701 185 N HA 0.620 5.361 4.740 0.003 0.000 0.290 185 N C 0.261 175.823 175.510 0.086 0.000 1.338 185 N CA 0.024 53.140 53.050 0.110 0.000 0.799 185 N CB 2.453 41.010 38.487 0.117 0.000 1.491 185 N HN 0.418 nan 8.380 nan 0.000 0.540 186 G N -0.722 108.126 108.800 0.080 0.000 2.466 186 G HA2 0.046 4.008 3.960 0.003 0.000 0.316 186 G HA3 0.046 4.008 3.960 0.003 0.000 0.316 186 G C -1.949 173.020 174.900 0.116 0.000 1.270 186 G CA -0.704 44.457 45.100 0.101 0.000 0.982 186 G HN 0.801 nan 8.290 nan 0.000 0.506 187 H N -0.339 118.736 119.070 0.007 0.000 3.064 187 H HA 0.442 4.999 4.556 0.003 0.000 0.352 187 H C 0.765 176.037 175.328 -0.093 0.000 1.260 187 H CA -0.513 55.500 56.048 -0.059 0.000 1.160 187 H CB 1.884 31.588 29.762 -0.096 0.000 1.879 187 H HN 0.404 nan 8.280 nan 0.000 0.544 188 K N 2.349 122.632 120.400 -0.195 0.000 2.360 188 K HA 0.057 4.378 4.320 0.003 0.000 0.201 188 K C 1.998 178.594 176.600 -0.007 0.000 1.046 188 K CA 0.604 56.846 56.287 -0.075 0.000 0.945 188 K CB -0.206 32.193 32.500 -0.168 0.000 0.750 188 K HN 0.497 nan 8.250 nan 0.000 0.464 189 L N 0.005 121.239 121.223 0.019 0.000 2.265 189 L HA -0.149 4.192 4.340 0.003 0.000 0.215 189 L C 1.722 178.411 176.870 -0.303 0.000 1.117 189 L CA 0.647 55.202 54.840 -0.476 0.000 0.782 189 L CB -0.335 40.839 42.059 -1.475 0.000 0.914 189 L HN 0.178 nan 8.230 nan 0.000 0.441 190 L N -0.333 120.869 121.223 -0.036 0.000 2.187 190 L HA -0.216 4.126 4.340 0.003 0.000 0.213 190 L C 2.617 179.571 176.870 0.141 0.000 1.100 190 L CA 1.799 56.784 54.840 0.241 0.000 0.765 190 L CB -0.857 41.370 42.059 0.279 0.000 0.904 190 L HN 0.466 nan 8.230 nan 0.000 0.437 191 T N -4.276 110.311 114.554 0.056 0.000 3.118 191 T HA -0.044 4.307 4.350 0.003 0.000 0.260 191 T C 1.519 176.229 174.700 0.016 0.000 1.139 191 T CA 0.352 62.473 62.100 0.035 0.000 1.085 191 T CB -0.028 68.847 68.868 0.011 0.000 0.934 191 T HN 0.121 nan 8.240 nan 0.000 0.518 192 K N 0.988 121.394 120.400 0.009 0.000 2.374 192 K HA 0.334 4.655 4.320 0.003 0.000 0.196 192 K C -0.177 176.428 176.600 0.008 0.000 1.023 192 K CA 0.015 56.301 56.287 -0.002 0.000 1.103 192 K CB 0.924 33.408 32.500 -0.027 0.000 0.848 192 K HN 0.320 nan 8.250 nan 0.000 0.528 193 V N 1.520 121.447 119.914 0.021 0.000 2.407 193 V HA 0.130 4.252 4.120 0.003 0.000 0.291 193 V C 0.170 176.187 176.094 -0.128 0.000 1.018 193 V CA -0.859 61.392 62.300 -0.082 0.000 0.842 193 V CB 1.725 33.494 31.823 -0.090 0.000 0.996 193 V HN 0.043 nan 8.190 nan 0.000 0.426 194 T N 3.620 118.076 114.554 -0.162 0.000 2.930 194 T HA 0.451 4.803 4.350 0.003 0.000 0.306 194 T C 1.245 175.864 174.700 -0.136 0.000 1.045 194 T CA 1.423 63.461 62.100 -0.104 0.000 1.134 194 T CB 0.450 69.274 68.868 -0.073 0.000 0.961 194 T HN 1.635 nan 8.240 nan 0.000 0.545 195 G N 2.704 111.511 108.800 0.012 0.000 2.175 195 G HA2 -0.243 3.719 3.960 0.003 0.000 0.244 195 G HA3 -0.243 3.719 3.960 0.003 0.000 0.244 195 G C 1.188 176.269 174.900 0.302 0.000 0.982 195 G CA 0.534 45.727 45.100 0.156 0.000 0.641 195 G HN 1.196 nan 8.290 nan 0.000 0.527 196 A N 0.301 123.254 122.820 0.221 0.000 1.877 196 A HA 0.310 4.632 4.320 0.003 0.000 0.216 196 A C 2.745 180.481 177.584 0.254 0.000 1.186 196 A CA 2.445 54.702 52.037 0.367 0.000 0.620 196 A CB -0.972 18.206 19.000 0.296 0.000 0.822 196 A HN 1.588 nan 8.150 nan 0.000 0.443 197 G N -0.990 107.890 108.800 0.135 0.000 2.394 197 G HA2 -0.051 3.911 3.960 0.003 0.000 0.215 197 G HA3 -0.051 3.911 3.960 0.003 0.000 0.215 197 G C 1.791 176.696 174.900 0.009 0.000 1.165 197 G CA 1.192 46.318 45.100 0.043 0.000 0.784 197 G HN 0.491 nan 8.290 nan 0.000 0.535 198 S N 0.556 116.290 115.700 0.056 0.000 2.368 198 S HA -0.131 4.341 4.470 0.003 0.000 0.225 198 S C 2.163 176.783 174.600 0.034 0.000 1.030 198 S CA 1.215 59.443 58.200 0.046 0.000 0.999 198 S CB -0.327 62.921 63.200 0.079 0.000 0.844 198 S HN 0.264 nan 8.310 nan 0.000 0.459 199 L N 1.790 123.063 121.223 0.084 0.000 2.017 199 L HA 0.008 4.350 4.340 0.003 0.000 0.208 199 L C 2.079 178.874 176.870 -0.125 0.000 1.073 199 L CA 1.447 56.309 54.840 0.038 0.000 0.745 199 L CB -0.851 41.291 42.059 0.139 0.000 0.894 199 L HN 0.282 nan 8.230 nan 0.000 0.432 200 L N -0.737 120.289 121.223 -0.328 0.000 2.042 200 L HA -0.196 4.146 4.340 0.003 0.000 0.210 200 L C 2.301 178.997 176.870 -0.291 0.000 1.076 200 L CA 2.557 57.017 54.840 -0.632 0.000 0.749 200 L CB -1.258 40.337 42.059 -0.774 0.000 0.893 200 L HN 0.383 nan 8.230 nan 0.000 0.432 201 T N -1.114 113.343 114.554 -0.162 0.000 2.746 201 T HA -0.143 4.208 4.350 0.003 0.000 0.267 201 T C 1.956 176.624 174.700 -0.053 0.000 1.039 201 T CA 1.645 63.690 62.100 -0.091 0.000 1.142 201 T CB -0.345 68.492 68.868 -0.053 0.000 0.866 201 T HN 0.393 nan 8.240 nan 0.000 0.444 202 S N 0.646 116.325 115.700 -0.034 0.000 2.423 202 S HA -0.033 4.439 4.470 0.003 0.000 0.231 202 S C 2.240 176.855 174.600 0.025 0.000 1.014 202 S CA 0.422 58.625 58.200 0.005 0.000 0.965 202 S CB -0.333 62.880 63.200 0.021 0.000 0.785 202 S HN 0.259 nan 8.310 nan 0.000 0.495 203 V N 1.203 121.115 119.914 -0.004 0.000 2.427 203 V HA -0.101 4.021 4.120 0.003 0.000 0.248 203 V C 2.241 178.409 176.094 0.124 0.000 1.051 203 V CA 1.189 63.532 62.300 0.072 0.000 1.048 203 V CB -0.559 31.265 31.823 0.000 0.000 0.666 203 V HN 0.332 nan 8.190 nan 0.000 0.456 204 V N 0.932 120.845 119.914 -0.001 0.000 2.343 204 V HA -0.202 3.920 4.120 0.003 0.000 0.247 204 V C 2.623 178.775 176.094 0.097 0.000 1.051 204 V CA 2.202 64.507 62.300 0.008 0.000 1.036 204 V CB -1.353 30.442 31.823 -0.048 0.000 0.654 204 V HN 0.613 nan 8.190 nan 0.000 0.451 205 G N -0.355 108.486 108.800 0.069 0.000 2.446 205 G HA2 -0.248 3.714 3.960 0.003 0.000 0.217 205 G HA3 -0.248 3.714 3.960 0.003 0.000 0.217 205 G C 1.793 176.756 174.900 0.104 0.000 1.168 205 G CA 1.093 46.235 45.100 0.070 0.000 0.771 205 G HN 0.614 nan 8.290 nan 0.000 0.551 206 A N 0.263 123.163 122.820 0.135 0.000 1.908 206 A HA 0.063 4.384 4.320 0.003 0.000 0.218 206 A C 2.178 179.815 177.584 0.088 0.000 1.181 206 A CA 1.540 53.642 52.037 0.108 0.000 0.627 206 A CB -0.541 18.529 19.000 0.116 0.000 0.818 206 A HN 0.297 nan 8.150 nan 0.000 0.445 207 F N -0.615 119.342 119.950 0.011 0.000 2.259 207 F HA -0.124 4.404 4.527 0.002 0.000 0.298 207 F C 2.583 178.398 175.800 0.025 0.000 1.088 207 F CA 0.825 58.832 58.000 0.012 0.000 1.358 207 F CB -0.766 38.237 39.000 0.005 0.000 1.040 207 F HN 0.235 nan 8.300 nan 0.000 0.505 208 C N -0.298 119.115 119.300 0.189 0.000 2.432 208 C HA -0.032 4.430 4.460 0.003 0.000 0.282 208 C C 3.003 178.037 174.990 0.073 0.000 1.388 208 C CA 0.873 59.959 59.018 0.113 0.000 1.777 208 C CB -1.682 26.104 27.740 0.076 0.000 1.882 208 C HN 0.468 nan 8.230 nan 0.000 0.520 209 A N 0.570 123.423 122.820 0.056 0.000 2.014 209 A HA 0.005 4.326 4.320 0.003 0.000 0.218 209 A C 2.130 179.718 177.584 0.007 0.000 1.163 209 A CA 2.013 54.064 52.037 0.024 0.000 0.652 209 A CB -0.338 18.670 19.000 0.014 0.000 0.808 209 A HN 0.597 nan 8.150 nan 0.000 0.449 210 V N -3.147 116.781 119.914 0.024 0.000 3.379 210 V HA 0.265 4.387 4.120 0.003 0.000 0.249 210 V C 0.443 176.679 176.094 0.236 0.000 1.184 210 V CA 0.773 63.111 62.300 0.064 0.000 1.106 210 V CB -0.101 31.749 31.823 0.045 0.000 0.826 210 V HN 0.313 nan 8.190 nan 0.000 0.465 211 E N 1.945 122.264 120.200 0.199 0.000 2.113 211 E HA 0.236 4.587 4.350 0.003 0.000 0.273 211 E C 1.163 177.870 176.600 0.179 0.000 0.924 211 E CA 0.036 56.614 56.400 0.296 0.000 0.764 211 E CB 1.507 31.372 29.700 0.274 0.000 1.104 211 E HN 0.652 nan 8.360 nan 0.000 0.406 212 E N 3.268 123.557 120.200 0.148 0.000 2.153 212 E HA -0.208 4.143 4.350 0.003 0.000 0.194 212 E C 0.319 176.930 176.600 0.018 0.000 0.988 212 E CA 0.596 57.035 56.400 0.066 0.000 0.811 212 E CB -0.075 29.654 29.700 0.049 0.000 0.746 212 E HN 0.249 nan 8.360 nan 0.000 0.466 213 N N 2.095 120.798 118.700 0.005 0.000 2.439 213 N HA 0.057 4.799 4.740 0.003 0.000 0.243 213 N C -1.634 173.827 175.510 -0.082 0.000 1.088 213 N CA -2.242 50.712 53.050 -0.159 0.000 0.940 213 N CB 1.242 39.433 38.487 -0.494 0.000 1.180 213 N HN -0.039 nan 8.380 nan 0.000 0.505 214 P HA -0.203 nan 4.420 nan 0.000 0.217 214 P C 1.542 178.830 177.300 -0.020 0.000 1.148 214 P CA 0.651 63.739 63.100 -0.020 0.000 0.828 214 P CB 0.523 32.204 31.700 -0.031 0.000 0.783 215 L N -0.758 120.414 121.223 -0.084 0.000 2.027 215 L HA -0.054 4.288 4.340 0.003 0.000 0.206 215 L C 2.664 179.586 176.870 0.086 0.000 1.074 215 L CA 1.661 56.478 54.840 -0.039 0.000 0.745 215 L CB -1.544 40.460 42.059 -0.090 0.000 0.898 215 L HN -0.176 nan 8.230 nan 0.000 0.433 216 F N -0.466 119.422 119.950 -0.102 0.000 2.134 216 F HA -0.225 4.304 4.527 0.003 0.000 0.299 216 F C 2.505 178.290 175.800 -0.024 0.000 1.097 216 F CA 0.386 58.331 58.000 -0.091 0.000 1.264 216 F CB -0.531 38.451 39.000 -0.030 0.000 1.001 216 F HN 0.292 nan 8.300 nan 0.000 0.479 217 A N 0.526 123.481 122.820 0.226 0.000 1.883 217 A HA -0.186 4.136 4.320 0.003 0.000 0.217 217 A C 2.363 179.994 177.584 0.078 0.000 1.186 217 A CA 1.849 54.011 52.037 0.208 0.000 0.624 217 A CB -1.160 17.952 19.000 0.187 0.000 0.822 217 A HN 0.340 nan 8.150 nan 0.000 0.444 218 A N -0.126 122.706 122.820 0.020 0.000 1.877 218 A HA -0.088 4.234 4.320 0.003 0.000 0.216 218 A C 2.145 179.659 177.584 -0.117 0.000 1.186 218 A CA 1.547 53.549 52.037 -0.057 0.000 0.620 218 A CB -0.635 18.343 19.000 -0.037 0.000 0.822 218 A HN 0.509 nan 8.150 nan 0.000 0.443 219 I N -0.264 120.252 120.570 -0.090 0.000 2.163 219 I HA -0.304 3.868 4.170 0.003 0.000 0.243 219 I C 2.995 179.019 176.117 -0.155 0.000 1.085 219 I CA 1.188 62.411 61.300 -0.128 0.000 1.347 219 I CB -0.410 37.471 38.000 -0.198 0.000 1.044 219 I HN 0.368 nan 8.210 nan 0.000 0.408 220 A N 0.690 123.424 122.820 -0.144 0.000 1.902 220 A HA -0.150 4.171 4.320 0.003 0.000 0.217 220 A C 2.536 179.731 177.584 -0.649 0.000 1.181 220 A CA 1.862 53.790 52.037 -0.181 0.000 0.623 220 A CB -0.802 18.259 19.000 0.103 0.000 0.818 220 A HN 0.446 nan 8.150 nan 0.000 0.443 221 A N 0.064 122.273 122.820 -1.019 0.000 1.858 221 A HA -0.080 4.242 4.320 0.003 0.000 0.216 221 A C 2.122 179.389 177.584 -0.528 0.000 1.190 221 A CA 1.551 52.779 52.037 -1.348 0.000 0.617 221 A CB -0.631 17.881 19.000 -0.814 0.000 0.827 221 A HN 0.490 nan 8.150 nan 0.000 0.443 222 I N -0.141 120.250 120.570 -0.299 0.000 2.286 222 I HA -0.213 3.959 4.170 0.003 0.000 0.248 222 I C 2.614 178.718 176.117 -0.021 0.000 1.115 222 I CA 1.414 62.644 61.300 -0.116 0.000 1.392 222 I CB -0.287 37.662 38.000 -0.085 0.000 1.065 222 I HN 0.229 nan 8.210 nan 0.000 0.418 223 S N 0.227 115.887 115.700 -0.066 0.000 2.368 223 S HA -0.135 4.337 4.470 0.003 0.000 0.224 223 S C 2.221 176.841 174.600 0.033 0.000 1.029 223 S CA 1.497 59.701 58.200 0.007 0.000 0.988 223 S CB -0.144 63.057 63.200 0.002 0.000 0.838 223 S HN 0.364 nan 8.310 nan 0.000 0.462 224 S N 0.489 116.176 115.700 -0.022 0.000 2.356 224 S HA -0.100 4.372 4.470 0.003 0.000 0.223 224 S C 1.637 176.293 174.600 0.093 0.000 1.032 224 S CA 1.189 59.420 58.200 0.053 0.000 1.005 224 S CB -0.474 62.777 63.200 0.084 0.000 0.867 224 S HN 0.618 nan 8.310 nan 0.000 0.449 225 Y N 2.344 122.611 120.300 -0.055 0.000 2.145 225 Y HA -0.097 4.455 4.550 0.003 0.000 0.286 225 Y C 2.421 178.334 175.900 0.021 0.000 1.145 225 Y CA 1.406 59.497 58.100 -0.016 0.000 1.148 225 Y CB -0.959 37.478 38.460 -0.038 0.000 0.981 225 Y HN 0.232 nan 8.280 nan 0.000 0.507 226 G N -0.696 108.194 108.800 0.150 0.000 2.418 226 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 226 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 226 G C 1.683 176.596 174.900 0.022 0.000 1.158 226 G CA 1.378 46.529 45.100 0.084 0.000 0.771 226 G HN 0.363 nan 8.290 nan 0.000 0.545 227 V N 1.549 121.490 119.914 0.045 0.000 2.343 227 V HA -0.117 4.005 4.120 0.003 0.000 0.247 227 V C 3.319 179.399 176.094 -0.024 0.000 1.051 227 V CA 1.942 64.266 62.300 0.040 0.000 1.036 227 V CB -0.860 31.043 31.823 0.134 0.000 0.654 227 V HN 0.472 nan 8.190 nan 0.000 0.451 228 A N 0.103 122.898 122.820 -0.041 0.000 1.933 228 A HA -0.125 4.196 4.320 0.003 0.000 0.218 228 A C 2.420 179.921 177.584 -0.139 0.000 1.175 228 A CA 2.096 54.079 52.037 -0.090 0.000 0.628 228 A CB -0.747 18.183 19.000 -0.117 0.000 0.814 228 A HN 0.574 nan 8.150 nan 0.000 0.444 229 A N -0.692 122.029 122.820 -0.165 0.000 1.933 229 A HA -0.191 4.131 4.320 0.003 0.000 0.218 229 A C 2.117 179.738 177.584 0.061 0.000 1.175 229 A CA 1.594 53.599 52.037 -0.054 0.000 0.628 229 A CB -0.511 18.478 19.000 -0.018 0.000 0.814 229 A HN 0.674 nan 8.150 nan 0.000 0.444 230 Q N -0.376 119.416 119.800 -0.013 0.000 2.046 230 Q HA -0.061 4.281 4.340 0.003 0.000 0.200 230 Q C 2.063 177.990 176.000 -0.122 0.000 0.975 230 Q CA 1.401 57.168 55.803 -0.061 0.000 0.836 230 Q CB -0.335 28.299 28.738 -0.172 0.000 0.896 230 Q HN 0.669 nan 8.270 nan 0.000 0.428 231 L N 0.245 121.384 121.223 -0.140 0.000 2.093 231 L HA -0.155 4.187 4.340 0.003 0.000 0.208 231 L C 2.530 179.358 176.870 -0.070 0.000 1.085 231 L CA 0.845 55.614 54.840 -0.119 0.000 0.755 231 L CB -0.624 41.389 42.059 -0.076 0.000 0.904 231 L HN 0.211 nan 8.230 nan 0.000 0.435 232 A N 0.249 123.034 122.820 -0.059 0.000 1.877 232 A HA -0.164 4.158 4.320 0.003 0.000 0.216 232 A C 2.553 180.177 177.584 0.068 0.000 1.186 232 A CA 1.741 53.743 52.037 -0.058 0.000 0.620 232 A CB -0.705 18.158 19.000 -0.229 0.000 0.822 232 A HN 0.385 nan 8.150 nan 0.000 0.443 233 A N -0.713 122.179 122.820 0.119 0.000 1.933 233 A HA -0.202 4.120 4.320 0.003 0.000 0.218 233 A C 2.127 179.655 177.584 -0.093 0.000 1.175 233 A CA 1.625 53.612 52.037 -0.084 0.000 0.628 233 A CB -0.542 18.086 19.000 -0.621 0.000 0.814 233 A HN 0.676 nan 8.150 nan 0.000 0.444 234 Q N -1.286 118.471 119.800 -0.071 0.000 2.050 234 Q HA -0.257 4.085 4.340 0.003 0.000 0.202 234 Q C 2.334 178.314 176.000 -0.032 0.000 0.980 234 Q CA 1.707 57.475 55.803 -0.058 0.000 0.840 234 Q CB -0.220 28.472 28.738 -0.077 0.000 0.898 234 Q HN 0.734 nan 8.270 nan 0.000 0.424 235 Q N 0.341 120.126 119.800 -0.025 0.000 2.124 235 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 235 Q C 1.857 177.855 176.000 -0.003 0.000 0.977 235 Q CA 2.017 57.812 55.803 -0.014 0.000 0.850 235 Q CB -0.212 28.514 28.738 -0.020 0.000 0.901 235 Q HN 0.283 nan 8.270 nan 0.000 0.429 236 T N 0.044 114.606 114.554 0.014 0.000 2.821 236 T HA 0.068 4.419 4.350 0.003 0.000 0.267 236 T C 1.144 175.847 174.700 0.005 0.000 1.046 236 T CA 1.147 63.265 62.100 0.031 0.000 1.139 236 T CB -0.618 68.311 68.868 0.101 0.000 0.871 236 T HN 0.603 nan 8.240 nan 0.000 0.454 237 A N 1.646 124.457 122.820 -0.015 0.000 5.167 237 A HA -0.230 4.091 4.320 0.003 0.000 0.301 237 A C 0.470 178.039 177.584 -0.024 0.000 2.015 237 A CA 1.366 53.391 52.037 -0.019 0.000 0.715 237 A CB -1.516 17.479 19.000 -0.008 0.000 1.256 237 A HN 0.487 nan 8.150 nan 0.000 0.360 238 D N -0.050 120.342 120.400 -0.013 0.000 2.788 238 D HA 0.309 4.951 4.640 0.003 0.000 0.289 238 D C 0.985 177.281 176.300 -0.007 0.000 1.340 238 D CA 0.121 54.112 54.000 -0.014 0.000 0.831 238 D CB 0.401 41.195 40.800 -0.010 0.000 1.103 238 D HN 0.555 nan 8.370 nan 0.000 0.476 239 K N 0.539 120.939 120.400 -0.000 0.000 2.103 239 K HA 0.165 4.487 4.320 0.003 0.000 0.204 239 K C 1.227 177.832 176.600 0.009 0.000 1.052 239 K CA 0.615 56.907 56.287 0.007 0.000 0.945 239 K CB 0.389 32.897 32.500 0.014 0.000 0.722 239 K HN 0.229 nan 8.250 nan 0.000 0.443 240 G N -0.160 108.648 108.800 0.012 0.000 2.339 240 G HA2 -0.082 3.879 3.960 0.003 0.000 0.381 240 G HA3 -0.082 3.879 3.960 0.003 0.000 0.381 240 G C -2.648 172.278 174.900 0.043 0.000 1.400 240 G CA -0.722 44.385 45.100 0.012 0.000 1.002 240 G HN -0.200 nan 8.290 nan 0.000 0.633 241 P HA -0.012 nan 4.420 nan 0.000 0.222 241 P C 1.793 179.155 177.300 0.104 0.000 1.147 241 P CA 1.794 64.947 63.100 0.088 0.000 0.790 241 P CB -0.059 31.660 31.700 0.032 0.000 0.780 242 G N 0.421 109.253 108.800 0.054 0.000 2.404 242 G HA2 -0.194 3.768 3.960 0.003 0.000 0.215 242 G HA3 -0.194 3.768 3.960 0.003 0.000 0.215 242 G C 1.774 176.700 174.900 0.044 0.000 1.174 242 G CA 0.735 45.856 45.100 0.034 0.000 0.780 242 G HN 0.226 nan 8.290 nan 0.000 0.537 243 S N 0.196 115.929 115.700 0.054 0.000 2.402 243 S HA -0.060 4.412 4.470 0.003 0.000 0.229 243 S C 1.863 176.500 174.600 0.060 0.000 1.021 243 S CA 0.891 59.118 58.200 0.046 0.000 0.974 243 S CB -0.318 62.907 63.200 0.041 0.000 0.800 243 S HN 0.390 nan 8.310 nan 0.000 0.484 244 F N 2.629 122.555 119.950 -0.039 0.000 2.134 244 F HA -0.126 4.402 4.527 0.002 0.000 0.299 244 F C 2.530 178.326 175.800 -0.008 0.000 1.097 244 F CA 1.768 59.738 58.000 -0.050 0.000 1.264 244 F CB -0.638 38.315 39.000 -0.078 0.000 1.001 244 F HN 0.192 nan 8.300 nan 0.000 0.479 245 Q N 0.297 120.064 119.800 -0.055 0.000 2.061 245 Q HA -0.220 4.122 4.340 0.003 0.000 0.204 245 Q C 2.091 178.083 176.000 -0.013 0.000 0.984 245 Q CA 2.177 57.933 55.803 -0.078 0.000 0.846 245 Q CB -0.242 28.458 28.738 -0.063 0.000 0.902 245 Q HN 0.412 nan 8.270 nan 0.000 0.421 246 I N 1.005 121.561 120.570 -0.023 0.000 2.252 246 I HA -0.173 3.999 4.170 0.003 0.000 0.245 246 I C 2.229 178.299 176.117 -0.079 0.000 1.102 246 I CA 1.230 62.522 61.300 -0.013 0.000 1.385 246 I CB -1.233 36.765 38.000 -0.003 0.000 1.064 246 I HN 0.266 nan 8.210 nan 0.000 0.414 247 E N 0.906 121.022 120.200 -0.141 0.000 2.204 247 E HA -0.181 4.171 4.350 0.003 0.000 0.194 247 E C 1.990 178.436 176.600 -0.256 0.000 0.989 247 E CA 0.589 56.889 56.400 -0.167 0.000 0.824 247 E CB -0.341 29.276 29.700 -0.138 0.000 0.756 247 E HN 0.298 nan 8.360 nan 0.000 0.477 248 L N -0.069 120.903 121.223 -0.418 0.000 2.093 248 L HA -0.072 4.269 4.340 0.003 0.000 0.208 248 L C 1.888 178.620 176.870 -0.229 0.000 1.085 248 L CA 1.520 56.109 54.840 -0.419 0.000 0.755 248 L CB -0.391 41.357 42.059 -0.519 0.000 0.904 248 L HN 0.194 nan 8.230 nan 0.000 0.435 249 L N -0.549 120.579 121.223 -0.158 0.000 2.056 249 L HA -0.191 4.151 4.340 0.003 0.000 0.207 249 L C 2.370 179.177 176.870 -0.104 0.000 1.078 249 L CA 1.123 55.879 54.840 -0.139 0.000 0.749 249 L CB -0.846 41.157 42.059 -0.092 0.000 0.901 249 L HN 0.347 nan 8.230 nan 0.000 0.433 250 N N 0.225 118.870 118.700 -0.091 0.000 2.069 250 N HA -0.165 4.576 4.740 0.003 0.000 0.191 250 N C 1.748 177.219 175.510 -0.065 0.000 1.031 250 N CA 1.195 54.205 53.050 -0.067 0.000 0.852 250 N CB -0.204 38.248 38.487 -0.058 0.000 1.018 250 N HN 0.190 nan 8.380 nan 0.000 0.423 251 K N 1.030 121.377 120.400 -0.088 0.000 2.211 251 K HA 0.053 4.375 4.320 0.003 0.000 0.203 251 K C 2.096 178.663 176.600 -0.056 0.000 1.050 251 K CA 0.263 56.507 56.287 -0.072 0.000 0.945 251 K CB -0.565 31.877 32.500 -0.097 0.000 0.732 251 K HN 0.279 nan 8.250 nan 0.000 0.451 252 L N 0.787 121.966 121.223 -0.073 0.000 2.265 252 L HA -0.119 4.222 4.340 0.003 0.000 0.215 252 L C 2.482 179.347 176.870 -0.009 0.000 1.117 252 L CA 0.948 55.768 54.840 -0.034 0.000 0.782 252 L CB -0.241 41.790 42.059 -0.046 0.000 0.914 252 L HN 0.157 nan 8.230 nan 0.000 0.441 253 S N -1.100 114.585 115.700 -0.025 0.000 2.427 253 S HA -0.096 4.375 4.470 0.003 0.000 0.224 253 S C 1.978 176.574 174.600 -0.006 0.000 1.047 253 S CA 1.131 59.322 58.200 -0.015 0.000 0.953 253 S CB -0.015 63.170 63.200 -0.025 0.000 0.824 253 S HN 0.542 nan 8.310 nan 0.000 0.502 254 T N -0.531 114.018 114.554 -0.008 0.000 3.065 254 T HA 0.267 4.619 4.350 0.003 0.000 0.252 254 T C 0.689 175.399 174.700 0.017 0.000 1.099 254 T CA 0.196 62.297 62.100 0.002 0.000 1.063 254 T CB -0.440 68.427 68.868 -0.002 0.000 0.948 254 T HN 0.174 nan 8.240 nan 0.000 0.506 255 V N 4.274 124.201 119.914 0.021 0.000 2.599 255 V HA 0.380 4.502 4.120 0.003 0.000 0.300 255 V C 0.651 176.777 176.094 0.052 0.000 1.034 255 V CA 0.431 62.759 62.300 0.046 0.000 1.115 255 V CB 0.405 32.259 31.823 0.052 0.000 0.934 255 V HN 0.801 nan 8.190 nan 0.000 0.485 256 T N 2.024 116.615 114.554 0.062 0.000 2.937 256 T HA 0.382 4.734 4.350 0.003 0.000 0.283 256 T C 0.939 175.672 174.700 0.055 0.000 1.012 256 T CA 0.072 62.201 62.100 0.049 0.000 0.997 256 T CB 1.344 70.234 68.868 0.038 0.000 1.136 256 T HN 0.737 nan 8.240 nan 0.000 0.551 257 E N -0.002 120.220 120.200 0.038 0.000 2.110 257 E HA -0.228 4.123 4.350 0.003 0.000 0.193 257 E C 2.002 178.620 176.600 0.029 0.000 0.988 257 E CA 1.389 57.810 56.400 0.035 0.000 0.804 257 E CB -0.075 29.636 29.700 0.018 0.000 0.745 257 E HN 0.693 nan 8.360 nan 0.000 0.458 258 Q N 0.590 120.402 119.800 0.019 0.000 2.119 258 Q HA -0.153 4.189 4.340 0.003 0.000 0.201 258 Q C 1.769 177.769 176.000 0.001 0.000 0.972 258 Q CA 1.528 57.331 55.803 -0.001 0.000 0.847 258 Q CB 0.008 28.743 28.738 -0.006 0.000 0.903 258 Q HN 0.264 nan 8.270 nan 0.000 0.433 259 D N -0.269 120.168 120.400 0.061 0.000 2.117 259 D HA -0.115 4.527 4.640 0.003 0.000 0.197 259 D C 1.879 178.280 176.300 0.168 0.000 0.987 259 D CA 1.035 55.125 54.000 0.151 0.000 0.829 259 D CB -0.045 40.885 40.800 0.217 0.000 0.961 259 D HN 0.094 nan 8.370 nan 0.000 0.460 260 V N 1.171 121.157 119.914 0.121 0.000 2.358 260 V HA -0.233 3.889 4.120 0.003 0.000 0.246 260 V C 2.498 178.629 176.094 0.060 0.000 1.047 260 V CA 1.466 63.835 62.300 0.116 0.000 1.035 260 V CB -0.515 31.366 31.823 0.097 0.000 0.658 260 V HN 0.198 nan 8.190 nan 0.000 0.452 261 Q N -0.202 119.604 119.800 0.009 0.000 2.096 261 Q HA -0.282 4.060 4.340 0.003 0.000 0.204 261 Q C 2.321 178.267 176.000 -0.091 0.000 0.982 261 Q CA 2.008 57.792 55.803 -0.032 0.000 0.850 261 Q CB -0.167 28.544 28.738 -0.045 0.000 0.901 261 Q HN 0.763 nan 8.270 nan 0.000 0.422 262 E N -0.304 119.786 120.200 -0.183 0.000 2.112 262 E HA -0.158 4.194 4.350 0.003 0.000 0.190 262 E C 1.255 177.568 176.600 -0.478 0.000 0.979 262 E CA 0.818 56.960 56.400 -0.430 0.000 0.814 262 E CB 0.079 29.357 29.700 -0.704 0.000 0.762 262 E HN 0.418 nan 8.360 nan 0.000 0.460 263 W N 0.680 121.992 121.300 0.020 0.000 2.808 263 W HA 0.418 5.080 4.660 0.003 0.000 0.266 263 W C 0.722 177.260 176.519 0.032 0.000 1.247 263 W CA -0.245 57.115 57.345 0.026 0.000 1.440 263 W CB 0.276 29.754 29.460 0.030 0.000 1.040 263 W HN -0.053 nan 8.180 nan 0.000 0.606 264 A N 1.261 124.213 122.820 0.220 0.000 2.566 264 A HA 0.275 4.596 4.320 0.003 0.000 0.245 264 A C 0.084 177.747 177.584 0.130 0.000 1.056 264 A CA 0.685 52.814 52.037 0.153 0.000 0.757 264 A CB -0.129 18.929 19.000 0.096 0.000 0.979 264 A HN 0.058 nan 8.150 nan 0.000 0.508 265 T N 4.411 119.054 114.554 0.148 0.000 2.963 265 T HA 0.489 4.841 4.350 0.003 0.000 0.343 265 T C -0.253 174.554 174.700 0.179 0.000 1.146 265 T CA 0.157 62.339 62.100 0.136 0.000 1.016 265 T CB -0.375 68.579 68.868 0.144 0.000 1.046 265 T HN 0.461 nan 8.240 nan 0.000 0.496 266 I N 2.842 123.499 120.570 0.145 0.000 2.362 266 I HA 0.402 4.574 4.170 0.003 0.000 0.289 266 I C 0.059 176.302 176.117 0.211 0.000 0.994 266 I CA -0.721 60.694 61.300 0.191 0.000 1.158 266 I CB 1.790 39.870 38.000 0.134 0.000 1.315 266 I HN 0.419 nan 8.210 nan 0.000 0.451 267 E N 5.166 125.527 120.200 0.268 0.000 2.218 267 E HA 0.376 4.727 4.350 0.003 0.000 0.263 267 E C -0.802 175.863 176.600 0.107 0.000 0.879 267 E CA -1.086 55.418 56.400 0.173 0.000 0.762 267 E CB 2.379 32.157 29.700 0.130 0.000 1.166 267 E HN 0.292 nan 8.360 nan 0.000 0.415 268 R N 2.373 122.825 120.500 -0.080 0.000 2.316 268 R HA 0.136 4.478 4.340 0.003 0.000 0.314 268 R C -1.063 175.088 176.300 -0.247 0.000 1.069 268 R CA -0.173 55.630 56.100 -0.495 0.000 0.959 268 R CB 0.387 30.428 30.300 -0.432 0.000 0.987 268 R HN 0.271 nan 8.270 nan 0.000 0.446 269 V N 5.254 125.024 119.914 -0.239 0.000 2.488 269 V HA 0.145 4.267 4.120 0.003 0.000 0.277 269 V C 0.208 176.256 176.094 -0.078 0.000 1.046 269 V CA -0.244 62.000 62.300 -0.093 0.000 0.986 269 V CB 1.389 33.188 31.823 -0.039 0.000 0.989 269 V HN 0.843 nan 8.190 nan 0.000 0.475 270 T N 5.497 120.025 114.554 -0.043 0.000 2.751 270 T HA 0.206 4.558 4.350 0.003 0.000 0.290 270 T C 0.024 174.718 174.700 -0.009 0.000 0.919 270 T CA 0.015 62.100 62.100 -0.024 0.000 1.136 270 T CB 0.348 69.207 68.868 -0.014 0.000 0.875 270 T HN 0.396 nan 8.240 nan 0.000 0.532 271 V N 5.446 125.360 119.914 -0.000 0.000 2.304 271 V HA 0.310 4.432 4.120 0.003 0.000 0.269 271 V C 0.708 176.806 176.094 0.008 0.000 1.036 271 V CA -0.712 61.592 62.300 0.005 0.000 0.840 271 V CB 0.609 32.438 31.823 0.011 0.000 1.036 271 V HN 1.030 nan 8.190 nan 0.000 0.466 272 S N 0.000 115.703 115.700 0.005 0.000 2.498 272 S HA 0.000 4.472 4.470 0.003 0.000 0.327 272 S CA 0.000 58.203 58.200 0.005 0.000 1.107 272 S CB 0.000 63.202 63.200 0.004 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517