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 1j9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IQSKGIIVLA ELLSEEHEVF VVAPDKERSA TGHSITIHVP DATA SEQUENCE LWMKKVFISE RVVAYSTTGT PADCVKLAYN VVMDKRVDLI VSGVNRGPNM DATA SEQUENCE GMDILHSGTV SGAMEGAMMN IPSIAISSAN YESPDFEGAA RFLIDFLKEF DATA SEQUENCE DFSLLDPFTM LNINVPAGEI KGWRFTRQSR RRWNDYFEER VSPFGEKYYW DATA SEQUENCE MMGEVIEDDD RDDVDYKAVR EGYVSITPIH PFLTNEQCLK KLREVYD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 R N 1.391 121.942 120.500 0.085 0.000 2.210 2 R HA 0.682 5.022 4.340 0.001 0.000 0.338 2 R C -1.126 175.217 176.300 0.072 0.000 1.062 2 R CA -0.062 56.119 56.100 0.134 0.000 0.902 2 R CB 0.336 30.698 30.300 0.102 0.000 1.050 2 R HN 0.495 nan 8.270 nan 0.000 0.461 3 I N 4.129 124.767 120.570 0.114 0.000 2.441 3 I HA 0.230 4.400 4.170 0.001 0.000 0.295 3 I C -0.626 175.567 176.117 0.128 0.000 0.994 3 I CA -1.202 60.127 61.300 0.049 0.000 1.144 3 I CB 1.711 39.695 38.000 -0.026 0.000 1.314 3 I HN 0.302 nan 8.210 nan 0.000 0.445 4 L N 8.230 129.495 121.223 0.070 0.000 2.282 4 L HA 0.579 4.920 4.340 0.001 0.000 0.288 4 L C -0.824 176.085 176.870 0.065 0.000 1.033 4 L CA -0.188 54.706 54.840 0.090 0.000 0.807 4 L CB 1.423 43.508 42.059 0.044 0.000 1.209 4 L HN 0.319 nan 8.230 nan 0.000 0.423 5 V N 4.984 124.945 119.914 0.078 0.000 2.459 5 V HA 0.753 4.874 4.120 0.001 0.000 0.295 5 V C 0.164 176.282 176.094 0.040 0.000 1.029 5 V CA -0.210 62.116 62.300 0.044 0.000 0.874 5 V CB 1.619 33.460 31.823 0.030 0.000 0.985 5 V HN 0.964 nan 8.190 nan 0.000 0.438 6 T N 3.590 118.157 114.554 0.021 0.000 2.681 6 T HA 0.672 5.023 4.350 0.001 0.000 0.296 6 T C -1.474 173.226 174.700 0.000 0.000 1.157 6 T CA -0.443 61.667 62.100 0.017 0.000 1.025 6 T CB 1.901 70.781 68.868 0.020 0.000 1.441 6 T HN 0.977 nan 8.240 nan 0.000 0.504 7 N N 0.051 118.750 118.700 -0.001 0.000 3.387 7 N HA 0.274 5.014 4.740 0.001 0.000 0.294 7 N C -1.165 174.345 175.510 0.001 0.000 1.519 7 N CA -0.161 52.885 53.050 -0.007 0.000 0.875 7 N CB 0.374 38.843 38.487 -0.029 0.000 1.657 7 N HN 0.625 nan 8.380 nan 0.000 0.527 8 D N -2.352 118.053 120.400 0.008 0.000 2.500 8 D HA 0.193 4.833 4.640 0.001 0.000 0.217 8 D C -0.274 176.043 176.300 0.028 0.000 1.159 8 D CA 0.197 54.208 54.000 0.018 0.000 0.828 8 D CB 0.056 40.869 40.800 0.022 0.000 1.039 8 D HN 0.421 nan 8.370 nan 0.000 0.512 9 D N 0.744 121.159 120.400 0.024 0.000 2.271 9 D HA 0.276 4.916 4.640 0.001 0.000 0.206 9 D C 1.046 177.360 176.300 0.023 0.000 0.967 9 D CA 1.438 55.458 54.000 0.033 0.000 0.867 9 D CB 0.978 41.799 40.800 0.034 0.000 0.960 9 D HN 0.426 nan 8.370 nan 0.000 0.509 10 G N 0.644 109.450 108.800 0.011 0.000 2.453 10 G HA2 -0.146 3.815 3.960 0.001 0.000 0.665 10 G HA3 -0.146 3.815 3.960 0.001 0.000 0.665 10 G C 0.226 175.125 174.900 -0.002 0.000 1.411 10 G CA -0.547 44.561 45.100 0.013 0.000 0.889 10 G HN 0.117 nan 8.290 nan 0.000 0.651 11 I N -0.053 120.522 120.570 0.008 0.000 2.657 11 I HA -0.109 4.061 4.170 0.001 0.000 0.261 11 I C 2.005 178.112 176.117 -0.017 0.000 1.212 11 I CA 1.432 62.731 61.300 -0.001 0.000 1.453 11 I CB 0.037 38.047 38.000 0.017 0.000 1.092 11 I HN 0.619 nan 8.210 nan 0.000 0.452 12 Q N -0.322 119.473 119.800 -0.009 0.000 2.222 12 Q HA 0.137 4.477 4.340 0.001 0.000 0.206 12 Q C 0.527 176.514 176.000 -0.022 0.000 0.877 12 Q CA -0.230 55.567 55.803 -0.011 0.000 0.958 12 Q CB 0.486 29.228 28.738 0.006 0.000 1.075 12 Q HN 0.286 nan 8.270 nan 0.000 0.483 13 S N 0.714 116.387 115.700 -0.044 0.000 2.565 13 S HA 0.090 4.561 4.470 0.001 0.000 0.274 13 S C 1.003 175.521 174.600 -0.137 0.000 1.309 13 S CA -0.359 57.797 58.200 -0.074 0.000 1.043 13 S CB 1.167 64.310 63.200 -0.095 0.000 0.939 13 S HN 0.291 nan 8.310 nan 0.000 0.504 14 K N 3.347 123.674 120.400 -0.122 0.000 2.147 14 K HA -0.065 4.256 4.320 0.001 0.000 0.205 14 K C 1.870 178.170 176.600 -0.500 0.000 1.049 14 K CA 1.496 57.705 56.287 -0.130 0.000 0.936 14 K CB -0.793 31.794 32.500 0.146 0.000 0.722 14 K HN 0.806 nan 8.250 nan 0.000 0.446 15 G N 1.307 109.450 108.800 -1.094 0.000 2.408 15 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 15 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 15 G C 1.436 176.003 174.900 -0.556 0.000 1.150 15 G CA 0.704 44.921 45.100 -1.473 0.000 0.776 15 G HN 0.393 nan 8.290 nan 0.000 0.542 16 I N -0.037 120.329 120.570 -0.340 0.000 2.584 16 I HA 0.081 4.252 4.170 0.001 0.000 0.255 16 I C 2.464 178.499 176.117 -0.136 0.000 1.145 16 I CA 0.375 61.568 61.300 -0.178 0.000 1.462 16 I CB 0.034 37.965 38.000 -0.116 0.000 1.102 16 I HN 0.132 nan 8.210 nan 0.000 0.433 17 I N -0.066 120.417 120.570 -0.145 0.000 2.142 17 I HA -0.265 3.905 4.170 0.001 0.000 0.240 17 I C 2.467 178.537 176.117 -0.078 0.000 1.078 17 I CA 1.225 62.464 61.300 -0.102 0.000 1.343 17 I CB -0.410 37.540 38.000 -0.084 0.000 1.046 17 I HN 0.025 nan 8.210 nan 0.000 0.405 18 V N 0.844 120.713 119.914 -0.074 0.000 2.332 18 V HA -0.289 3.832 4.120 0.001 0.000 0.248 18 V C 2.407 178.492 176.094 -0.015 0.000 1.055 18 V CA 1.793 64.082 62.300 -0.019 0.000 1.038 18 V CB -0.574 31.270 31.823 0.036 0.000 0.651 18 V HN 0.365 nan 8.190 nan 0.000 0.450 19 L N 0.768 121.967 121.223 -0.040 0.000 2.017 19 L HA -0.080 4.261 4.340 0.001 0.000 0.208 19 L C 2.459 179.323 176.870 -0.010 0.000 1.073 19 L CA 2.444 57.276 54.840 -0.015 0.000 0.745 19 L CB -1.032 41.009 42.059 -0.030 0.000 0.894 19 L HN 0.217 nan 8.230 nan 0.000 0.432 20 A N -0.685 122.117 122.820 -0.031 0.000 1.877 20 A HA -0.234 4.087 4.320 0.001 0.000 0.216 20 A C 2.127 179.694 177.584 -0.029 0.000 1.186 20 A CA 1.877 53.897 52.037 -0.029 0.000 0.620 20 A CB -0.714 18.254 19.000 -0.053 0.000 0.822 20 A HN 0.627 nan 8.150 nan 0.000 0.443 21 E N -0.537 119.639 120.200 -0.040 0.000 2.038 21 E HA -0.203 4.147 4.350 0.001 0.000 0.195 21 E C 1.892 178.487 176.600 -0.008 0.000 1.000 21 E CA 1.317 57.695 56.400 -0.035 0.000 0.803 21 E CB -0.339 29.339 29.700 -0.036 0.000 0.750 21 E HN 0.430 nan 8.360 nan 0.000 0.448 22 L N 0.630 121.858 121.223 0.008 0.000 2.046 22 L HA -0.182 4.158 4.340 0.001 0.000 0.208 22 L C 2.307 179.203 176.870 0.042 0.000 1.077 22 L CA 1.443 56.299 54.840 0.026 0.000 0.747 22 L CB -0.495 41.587 42.059 0.038 0.000 0.896 22 L HN 0.144 nan 8.230 nan 0.000 0.432 23 L N -0.972 120.283 121.223 0.054 0.000 2.217 23 L HA -0.137 4.204 4.340 0.001 0.000 0.211 23 L C 2.448 179.382 176.870 0.107 0.000 1.107 23 L CA 1.124 56.029 54.840 0.108 0.000 0.783 23 L CB -0.507 41.605 42.059 0.088 0.000 0.919 23 L HN 0.420 nan 8.230 nan 0.000 0.442 24 S N -1.203 114.522 115.700 0.042 0.000 2.547 24 S HA -0.139 4.331 4.470 0.001 0.000 0.235 24 S C 1.494 176.090 174.600 -0.006 0.000 0.980 24 S CA 0.623 58.831 58.200 0.013 0.000 0.941 24 S CB -0.266 62.917 63.200 -0.030 0.000 0.763 24 S HN 0.473 nan 8.310 nan 0.000 0.532 25 E N 0.983 121.181 120.200 -0.004 0.000 2.274 25 E HA -0.036 4.314 4.350 0.001 0.000 0.194 25 E C 1.327 177.886 176.600 -0.068 0.000 0.996 25 E CA 1.056 57.440 56.400 -0.026 0.000 0.840 25 E CB 0.055 29.747 29.700 -0.013 0.000 0.772 25 E HN 0.777 nan 8.360 nan 0.000 0.491 26 E N -1.233 118.894 120.200 -0.122 0.000 2.702 26 E HA 0.129 4.479 4.350 0.001 0.000 0.225 26 E C -0.163 176.126 176.600 -0.518 0.000 0.942 26 E CA -0.074 56.142 56.400 -0.308 0.000 1.210 26 E CB 0.821 30.285 29.700 -0.394 0.000 1.143 26 E HN 0.113 nan 8.360 nan 0.000 0.544 27 H N 0.451 119.523 119.070 0.003 0.000 2.946 27 H HA 0.250 4.806 4.556 0.001 0.000 0.365 27 H C -0.933 174.397 175.328 0.004 0.000 1.197 27 H CA -0.692 55.362 56.048 0.011 0.000 1.131 27 H CB 1.760 31.532 29.762 0.018 0.000 1.849 27 H HN -0.017 nan 8.280 nan 0.000 0.555 28 E N 2.069 122.369 120.200 0.166 0.000 2.052 28 E HA 0.323 4.673 4.350 0.001 0.000 0.283 28 E C -1.028 175.634 176.600 0.103 0.000 1.071 28 E CA -0.424 56.023 56.400 0.078 0.000 0.851 28 E CB 0.348 30.124 29.700 0.126 0.000 1.066 28 E HN 0.188 nan 8.360 nan 0.000 0.396 29 V N 5.839 125.744 119.914 -0.014 0.000 2.427 29 V HA 0.375 4.495 4.120 0.001 0.000 0.286 29 V C -0.527 175.495 176.094 -0.121 0.000 1.034 29 V CA -0.482 61.831 62.300 0.022 0.000 0.893 29 V CB 0.751 32.581 31.823 0.012 0.000 0.982 29 V HN 0.545 nan 8.190 nan 0.000 0.452 30 F N 3.018 122.985 119.950 0.029 0.000 2.507 30 F HA 0.646 5.174 4.527 0.001 0.000 0.325 30 F C -0.051 175.775 175.800 0.044 0.000 1.116 30 F CA -0.799 57.231 58.000 0.050 0.000 0.930 30 F CB 2.104 41.138 39.000 0.058 0.000 1.146 30 F HN 0.140 nan 8.300 nan 0.000 0.447 31 V N 4.265 124.305 119.914 0.209 0.000 2.409 31 V HA 0.572 4.692 4.120 0.001 0.000 0.291 31 V C -0.865 175.337 176.094 0.180 0.000 1.020 31 V CA -0.719 61.662 62.300 0.135 0.000 0.848 31 V CB 1.823 33.673 31.823 0.046 0.000 0.990 31 V HN 0.503 nan 8.190 nan 0.000 0.430 32 V N 4.653 124.654 119.914 0.145 0.000 2.419 32 V HA 0.868 4.988 4.120 0.001 0.000 0.287 32 V C 0.100 176.248 176.094 0.090 0.000 1.017 32 V CA -0.226 62.161 62.300 0.144 0.000 0.844 32 V CB 1.347 33.237 31.823 0.113 0.000 1.011 32 V HN 0.987 nan 8.190 nan 0.000 0.429 33 A N 6.526 129.398 122.820 0.086 0.000 2.532 33 A HA 1.053 5.374 4.320 0.001 0.000 0.290 33 A C -3.142 174.478 177.584 0.060 0.000 1.143 33 A CA -2.061 50.009 52.037 0.056 0.000 0.728 33 A CB 2.122 21.143 19.000 0.034 0.000 1.317 33 A HN 0.547 nan 8.150 nan 0.000 0.414 34 P HA 0.127 nan 4.420 nan 0.000 0.269 34 P C -0.530 176.800 177.300 0.050 0.000 1.209 34 P CA 0.241 63.371 63.100 0.049 0.000 0.776 34 P CB 0.490 32.213 31.700 0.038 0.000 0.876 35 D N 1.984 122.417 120.400 0.056 0.000 2.319 35 D HA 0.022 4.663 4.640 0.001 0.000 0.230 35 D C 0.200 176.522 176.300 0.038 0.000 1.094 35 D CA 0.250 54.280 54.000 0.049 0.000 0.856 35 D CB -0.252 40.581 40.800 0.056 0.000 0.915 35 D HN 0.461 nan 8.370 nan 0.000 0.517 36 K N -2.047 118.375 120.400 0.037 0.000 2.680 36 K HA 0.352 4.672 4.320 0.001 0.000 0.295 36 K C -1.081 175.540 176.600 0.035 0.000 1.052 36 K CA -1.069 55.238 56.287 0.033 0.000 0.863 36 K CB 0.547 33.066 32.500 0.031 0.000 1.549 36 K HN -0.208 nan 8.250 nan 0.000 0.391 37 E N 0.815 121.037 120.200 0.037 0.000 2.480 37 E HA 0.014 4.365 4.350 0.001 0.000 0.258 37 E C -0.369 176.254 176.600 0.038 0.000 0.984 37 E CA 0.349 56.774 56.400 0.041 0.000 0.930 37 E CB 0.507 30.235 29.700 0.047 0.000 0.936 37 E HN 0.525 nan 8.360 nan 0.000 0.466 38 R N 2.603 123.125 120.500 0.038 0.000 2.592 38 R HA 0.209 4.550 4.340 0.001 0.000 0.439 38 R C -0.515 175.805 176.300 0.034 0.000 0.995 38 R CA -0.276 55.844 56.100 0.034 0.000 1.141 38 R CB 0.178 30.495 30.300 0.029 0.000 1.495 38 R HN 0.326 nan 8.270 nan 0.000 0.579 39 S N 0.659 116.382 115.700 0.037 0.000 2.564 39 S HA 0.365 4.835 4.470 0.001 0.000 0.278 39 S C 0.973 175.587 174.600 0.024 0.000 1.333 39 S CA 0.592 58.813 58.200 0.036 0.000 1.048 39 S CB 1.335 64.559 63.200 0.039 0.000 0.900 39 S HN 0.456 nan 8.310 nan 0.000 0.505 40 A N 1.511 124.351 122.820 0.033 0.000 2.952 40 A HA -0.189 4.132 4.320 0.001 0.000 0.252 40 A C 1.414 179.030 177.584 0.053 0.000 1.323 40 A CA 1.286 53.345 52.037 0.036 0.000 0.957 40 A CB -2.749 16.234 19.000 -0.029 0.000 1.130 40 A HN 1.096 nan 8.150 nan 0.000 0.799 41 T N -2.709 111.876 114.554 0.052 0.000 3.100 41 T HA 0.460 4.811 4.350 0.001 0.000 0.253 41 T C 2.400 177.139 174.700 0.066 0.000 1.118 41 T CA 1.398 63.529 62.100 0.051 0.000 1.058 41 T CB -0.250 68.640 68.868 0.037 0.000 0.953 41 T HN 2.535 nan 8.240 nan 0.000 0.515 42 G N 1.756 110.604 108.800 0.080 0.000 2.574 42 G HA2 -0.348 3.613 3.960 0.001 0.000 0.282 42 G HA3 -0.348 3.613 3.960 0.001 0.000 0.282 42 G C 0.050 174.989 174.900 0.065 0.000 1.257 42 G CA 0.350 45.503 45.100 0.089 0.000 0.956 42 G HN 0.599 nan 8.290 nan 0.000 0.560 43 H N 1.789 120.870 119.070 0.019 0.000 2.655 43 H HA 0.462 5.019 4.556 0.001 0.000 0.309 43 H C 1.376 176.707 175.328 0.005 0.000 1.180 43 H CA 0.677 56.729 56.048 0.005 0.000 1.087 43 H CB -0.986 28.767 29.762 -0.014 0.000 1.494 43 H HN 0.700 nan 8.280 nan 0.000 0.515 44 S N 0.825 116.606 115.700 0.134 0.000 2.585 44 S HA 0.415 4.885 4.470 0.001 0.000 0.273 44 S C 0.572 175.231 174.600 0.098 0.000 1.339 44 S CA -0.685 57.580 58.200 0.108 0.000 1.028 44 S CB 1.379 64.626 63.200 0.077 0.000 0.906 44 S HN 0.451 nan 8.310 nan 0.000 0.528 45 I N -2.089 118.528 120.570 0.079 0.000 2.969 45 I HA 0.578 4.749 4.170 0.001 0.000 0.307 45 I C -1.020 175.114 176.117 0.027 0.000 1.149 45 I CA -1.048 60.284 61.300 0.053 0.000 1.008 45 I CB 2.247 40.278 38.000 0.052 0.000 1.232 45 I HN 0.439 nan 8.210 nan 0.000 0.435 46 T N 4.889 119.454 114.554 0.019 0.000 2.738 46 T HA 0.491 4.841 4.350 0.001 0.000 0.298 46 T C 0.870 175.546 174.700 -0.040 0.000 0.962 46 T CA -0.250 61.860 62.100 0.016 0.000 0.972 46 T CB 0.669 69.565 68.868 0.047 0.000 0.928 46 T HN 0.666 nan 8.240 nan 0.000 0.474 47 I N -0.653 119.840 120.570 -0.128 0.000 4.456 47 I HA 0.294 4.464 4.170 0.001 0.000 0.329 47 I C 1.339 177.325 176.117 -0.218 0.000 1.313 47 I CA -0.037 61.141 61.300 -0.204 0.000 1.205 47 I CB 0.022 37.840 38.000 -0.302 0.000 1.179 47 I HN 0.483 nan 8.210 nan 0.000 0.419 48 H N 1.896 120.977 119.070 0.018 0.000 2.512 48 H HA 0.263 4.820 4.556 0.001 0.000 0.279 48 H C 0.722 176.067 175.328 0.028 0.000 0.999 48 H CA 1.062 57.122 56.048 0.020 0.000 1.283 48 H CB 0.391 30.166 29.762 0.021 0.000 1.421 48 H HN 0.362 nan 8.280 nan 0.000 0.554 49 V N -2.875 117.119 119.914 0.133 0.000 3.130 49 V HA 0.535 4.655 4.120 0.001 0.000 0.310 49 V C -2.698 173.440 176.094 0.073 0.000 1.158 49 V CA -2.803 59.567 62.300 0.116 0.000 1.029 49 V CB 2.140 34.053 31.823 0.151 0.000 1.057 49 V HN -0.199 nan 8.190 nan 0.000 0.436 50 P HA 0.464 nan 4.420 nan 0.000 0.270 50 P C -0.957 176.297 177.300 -0.076 0.000 1.223 50 P CA -0.153 62.896 63.100 -0.085 0.000 0.785 50 P CB 0.384 31.974 31.700 -0.183 0.000 0.923 51 L N 1.133 122.208 121.223 -0.246 0.000 2.334 51 L HA 0.554 4.894 4.340 0.001 0.000 0.273 51 L C -0.774 175.890 176.870 -0.344 0.000 1.013 51 L CA -0.443 54.333 54.840 -0.106 0.000 0.816 51 L CB 1.132 43.159 42.059 -0.054 0.000 1.278 51 L HN 0.431 nan 8.230 nan 0.000 0.431 52 W N 2.505 123.820 121.300 0.026 0.000 2.864 52 W HA 0.738 5.398 4.660 0.001 0.000 0.343 52 W C -0.451 176.097 176.519 0.048 0.000 1.109 52 W CA -0.381 56.984 57.345 0.034 0.000 1.192 52 W CB 1.461 30.942 29.460 0.036 0.000 1.426 52 W HN 0.110 nan 8.180 nan 0.000 0.529 53 M N 1.885 121.657 119.600 0.287 0.000 2.572 53 M HA 0.463 4.943 4.480 0.001 0.000 0.299 53 M C -0.852 175.621 176.300 0.289 0.000 1.205 53 M CA -1.087 54.361 55.300 0.246 0.000 0.876 53 M CB 2.911 35.610 32.600 0.165 0.000 1.728 53 M HN 0.367 nan 8.290 nan 0.000 0.458 54 K N 1.916 122.491 120.400 0.292 0.000 2.507 54 K HA 0.380 4.701 4.320 0.001 0.000 0.251 54 K C -1.423 175.259 176.600 0.135 0.000 0.943 54 K CA -0.655 55.757 56.287 0.209 0.000 0.794 54 K CB 2.401 34.978 32.500 0.128 0.000 1.188 54 K HN 0.641 nan 8.250 nan 0.000 0.428 55 K N 3.208 123.602 120.400 -0.010 0.000 2.368 55 K HA 0.201 4.521 4.320 0.001 0.000 0.282 55 K C -0.321 176.171 176.600 -0.179 0.000 1.035 55 K CA -0.402 55.647 56.287 -0.397 0.000 0.973 55 K CB 0.680 32.966 32.500 -0.357 0.000 0.957 55 K HN 0.452 nan 8.250 nan 0.000 0.474 56 V N 0.733 120.534 119.914 -0.189 0.000 3.158 56 V HA 0.606 4.726 4.120 0.001 0.000 0.311 56 V C -1.183 174.923 176.094 0.019 0.000 1.181 56 V CA -1.232 61.046 62.300 -0.038 0.000 1.054 56 V CB 1.413 33.230 31.823 -0.009 0.000 1.085 56 V HN 0.666 nan 8.190 nan 0.000 0.446 57 F N 1.389 121.291 119.950 -0.080 0.000 2.436 57 F HA 0.762 5.290 4.527 0.001 0.000 0.340 57 F C 0.306 176.076 175.800 -0.050 0.000 1.113 57 F CA -0.858 57.101 58.000 -0.069 0.000 1.022 57 F CB 1.555 40.522 39.000 -0.054 0.000 1.128 57 F HN 0.381 nan 8.300 nan 0.000 0.466 58 I N 1.908 122.026 120.570 -0.754 0.000 3.739 58 I HA 0.200 4.371 4.170 0.001 0.000 0.272 58 I C 0.036 175.671 176.117 -0.805 0.000 1.167 58 I CA 0.500 61.471 61.300 -0.550 0.000 1.386 58 I CB 0.113 37.931 38.000 -0.304 0.000 1.490 58 I HN 0.497 nan 8.210 nan 0.000 0.452 59 S N 0.107 115.228 115.700 -0.966 0.000 2.535 59 S HA 0.224 4.695 4.470 0.001 0.000 0.272 59 S C 0.335 174.631 174.600 -0.507 0.000 1.149 59 S CA -0.514 57.284 58.200 -0.669 0.000 0.888 59 S CB 1.579 64.600 63.200 -0.298 0.000 1.110 59 S HN 0.287 nan 8.310 nan 0.000 0.463 60 E N 1.895 122.039 120.200 -0.095 0.000 2.501 60 E HA -0.092 4.258 4.350 0.001 0.000 0.203 60 E C 1.525 178.140 176.600 0.024 0.000 1.072 60 E CA 0.737 57.242 56.400 0.174 0.000 0.885 60 E CB 0.127 29.959 29.700 0.220 0.000 0.813 60 E HN 0.526 nan 8.360 nan 0.000 0.556 61 R N 0.088 120.548 120.500 -0.067 0.000 2.373 61 R HA 0.085 4.425 4.340 0.001 0.000 0.221 61 R C 0.097 176.317 176.300 -0.133 0.000 0.893 61 R CA 0.314 56.367 56.100 -0.078 0.000 1.049 61 R CB 0.883 31.145 30.300 -0.064 0.000 1.119 61 R HN 0.066 nan 8.270 nan 0.000 0.535 62 V N -0.471 119.339 119.914 -0.174 0.000 2.581 62 V HA 0.526 4.646 4.120 0.001 0.000 0.303 62 V C -0.150 175.816 176.094 -0.213 0.000 1.041 62 V CA -0.937 61.237 62.300 -0.210 0.000 0.907 62 V CB 1.957 33.673 31.823 -0.178 0.000 0.994 62 V HN -0.249 nan 8.190 nan 0.000 0.442 63 V N 4.548 124.297 119.914 -0.275 0.000 2.408 63 V HA 0.750 4.871 4.120 0.001 0.000 0.267 63 V C 0.711 176.795 176.094 -0.017 0.000 1.047 63 V CA 0.557 62.763 62.300 -0.156 0.000 0.937 63 V CB 0.646 32.355 31.823 -0.190 0.000 0.999 63 V HN 1.348 nan 8.190 nan 0.000 0.472 64 A N 5.318 128.095 122.820 -0.072 0.000 2.401 64 A HA 0.926 5.247 4.320 0.001 0.000 0.310 64 A C -1.575 175.923 177.584 -0.143 0.000 1.075 64 A CA -0.496 51.531 52.037 -0.016 0.000 0.746 64 A CB 1.349 20.304 19.000 -0.075 0.000 1.277 64 A HN 0.686 nan 8.150 nan 0.000 0.425 65 Y N 0.227 120.565 120.300 0.063 0.000 2.504 65 Y HA 0.539 5.089 4.550 0.001 0.000 0.344 65 Y C 0.497 176.432 175.900 0.059 0.000 1.023 65 Y CA -0.356 57.786 58.100 0.069 0.000 1.020 65 Y CB 2.564 41.072 38.460 0.081 0.000 1.282 65 Y HN 0.836 nan 8.280 nan 0.000 0.454 66 S N 0.532 116.355 115.700 0.206 0.000 2.593 66 S HA 0.906 5.377 4.470 0.001 0.000 0.297 66 S C -0.363 174.336 174.600 0.165 0.000 1.112 66 S CA -0.400 57.885 58.200 0.141 0.000 1.043 66 S CB 1.982 65.238 63.200 0.094 0.000 1.054 66 S HN 0.777 nan 8.310 nan 0.000 0.516 67 T N -2.130 112.503 114.554 0.132 0.000 2.883 67 T HA 0.540 4.891 4.350 0.001 0.000 0.296 67 T C 0.757 175.532 174.700 0.126 0.000 1.117 67 T CA -0.119 62.065 62.100 0.140 0.000 1.006 67 T CB 1.096 70.031 68.868 0.111 0.000 1.191 67 T HN 0.888 nan 8.240 nan 0.000 0.508 68 T N -1.292 113.359 114.554 0.161 0.000 3.148 68 T HA 0.383 4.733 4.350 0.001 0.000 0.253 68 T C 1.041 175.813 174.700 0.120 0.000 1.134 68 T CA 0.130 62.317 62.100 0.146 0.000 1.051 68 T CB -0.571 68.426 68.868 0.215 0.000 0.959 68 T HN 0.974 nan 8.240 nan 0.000 0.525 69 G N 1.359 110.220 108.800 0.102 0.000 2.613 69 G HA2 0.536 4.497 3.960 0.001 0.000 0.303 69 G HA3 0.536 4.497 3.960 0.001 0.000 0.303 69 G C 0.036 174.969 174.900 0.054 0.000 1.312 69 G CA -0.341 44.804 45.100 0.075 0.000 1.036 69 G HN 0.458 nan 8.290 nan 0.000 0.513 70 T N -1.975 112.603 114.554 0.041 0.000 2.788 70 T HA 0.336 4.687 4.350 0.001 0.000 0.280 70 T C -1.654 173.049 174.700 0.005 0.000 0.984 70 T CA -1.037 61.077 62.100 0.024 0.000 0.972 70 T CB 1.656 70.536 68.868 0.020 0.000 1.039 70 T HN 0.109 nan 8.240 nan 0.000 0.530 71 P HA -0.029 nan 4.420 nan 0.000 0.215 71 P C 1.641 178.906 177.300 -0.059 0.000 1.153 71 P CA 1.591 64.672 63.100 -0.033 0.000 0.853 71 P CB -0.326 31.344 31.700 -0.049 0.000 0.788 72 A N -0.285 122.471 122.820 -0.106 0.000 1.930 72 A HA -0.206 4.114 4.320 0.001 0.000 0.217 72 A C 1.977 179.550 177.584 -0.019 0.000 1.175 72 A CA 1.900 53.869 52.037 -0.112 0.000 0.627 72 A CB -1.342 17.559 19.000 -0.165 0.000 0.815 72 A HN 0.093 nan 8.150 nan 0.000 0.443 73 D N -0.289 120.111 120.400 -0.001 0.000 2.117 73 D HA -0.131 4.510 4.640 0.001 0.000 0.197 73 D C 2.029 178.338 176.300 0.015 0.000 0.987 73 D CA 1.393 55.402 54.000 0.015 0.000 0.829 73 D CB -0.638 40.177 40.800 0.025 0.000 0.961 73 D HN 0.444 nan 8.370 nan 0.000 0.460 74 C N 0.395 119.704 119.300 0.015 0.000 2.413 74 C HA -0.100 4.361 4.460 0.001 0.000 0.276 74 C C 2.962 177.965 174.990 0.020 0.000 1.248 74 C CA 0.285 59.317 59.018 0.023 0.000 1.742 74 C CB -0.840 26.917 27.740 0.028 0.000 2.017 74 C HN 0.175 nan 8.230 nan 0.000 0.481 75 V N 0.911 120.833 119.914 0.012 0.000 2.307 75 V HA -0.215 3.905 4.120 0.001 0.000 0.245 75 V C 2.426 178.544 176.094 0.040 0.000 1.045 75 V CA 1.843 64.154 62.300 0.019 0.000 1.024 75 V CB -0.625 31.197 31.823 -0.002 0.000 0.651 75 V HN 0.565 nan 8.190 nan 0.000 0.449 76 K N -0.066 120.353 120.400 0.031 0.000 2.032 76 K HA -0.156 4.165 4.320 0.001 0.000 0.209 76 K C 2.133 178.771 176.600 0.062 0.000 1.048 76 K CA 1.504 57.823 56.287 0.052 0.000 0.927 76 K CB -0.379 32.139 32.500 0.029 0.000 0.712 76 K HN 0.336 nan 8.250 nan 0.000 0.441 77 L N 0.464 121.698 121.223 0.019 0.000 2.046 77 L HA -0.187 4.153 4.340 0.001 0.000 0.208 77 L C 2.614 179.459 176.870 -0.043 0.000 1.077 77 L CA 1.059 55.887 54.840 -0.020 0.000 0.747 77 L CB -0.568 41.474 42.059 -0.029 0.000 0.896 77 L HN 0.231 nan 8.230 nan 0.000 0.432 78 A N -0.500 122.310 122.820 -0.016 0.000 1.865 78 A HA -0.309 4.011 4.320 0.001 0.000 0.217 78 A C 2.201 179.749 177.584 -0.060 0.000 1.191 78 A CA 1.871 53.880 52.037 -0.046 0.000 0.623 78 A CB -1.034 17.966 19.000 -0.001 0.000 0.826 78 A HN 0.465 nan 8.150 nan 0.000 0.444 79 Y N 1.314 121.547 120.300 -0.110 0.000 2.114 79 Y HA -0.253 4.298 4.550 0.002 0.000 0.284 79 Y C 2.055 177.890 175.900 -0.109 0.000 1.143 79 Y CA 2.494 60.528 58.100 -0.110 0.000 1.135 79 Y CB -0.446 37.972 38.460 -0.070 0.000 0.980 79 Y HN 0.432 nan 8.280 nan 0.000 0.499 80 N N -1.167 117.504 118.700 -0.049 0.000 2.333 80 N HA -0.058 4.683 4.740 0.001 0.000 0.178 80 N C 1.358 176.766 175.510 -0.171 0.000 1.018 80 N CA 1.440 54.403 53.050 -0.146 0.000 0.882 80 N CB 0.158 38.645 38.487 0.000 0.000 0.984 80 N HN 0.253 nan 8.380 nan 0.000 0.434 81 V N -1.103 118.719 119.914 -0.153 0.000 3.013 81 V HA 0.120 4.241 4.120 0.001 0.000 0.238 81 V C 1.771 177.740 176.094 -0.209 0.000 1.161 81 V CA 0.436 62.635 62.300 -0.168 0.000 1.170 81 V CB 0.200 31.929 31.823 -0.156 0.000 0.917 81 V HN 0.006 nan 8.190 nan 0.000 0.478 82 V N -0.329 119.439 119.914 -0.243 0.000 2.500 82 V HA 0.006 4.126 4.120 0.001 0.000 0.243 82 V C 1.911 177.831 176.094 -0.289 0.000 1.039 82 V CA 1.611 63.752 62.300 -0.265 0.000 1.053 82 V CB -0.301 31.356 31.823 -0.277 0.000 0.695 82 V HN 0.422 nan 8.190 nan 0.000 0.463 83 M N -0.258 119.105 119.600 -0.396 0.000 2.453 83 M HA 0.221 4.701 4.480 0.001 0.000 0.239 83 M C 0.569 176.639 176.300 -0.383 0.000 1.151 83 M CA 0.138 55.102 55.300 -0.559 0.000 0.989 83 M CB -0.072 32.135 32.600 -0.655 0.000 1.548 83 M HN 0.275 nan 8.290 nan 0.000 0.479 84 D N 2.838 123.051 120.400 -0.312 0.000 2.701 84 D HA -0.215 4.426 4.640 0.001 0.000 0.235 84 D C -0.197 175.887 176.300 -0.359 0.000 1.155 84 D CA 1.050 54.883 54.000 -0.277 0.000 0.649 84 D CB -0.746 39.947 40.800 -0.179 0.000 1.050 84 D HN 0.588 nan 8.370 nan 0.000 0.425 85 K N -1.814 118.229 120.400 -0.595 0.000 3.274 85 K HA -0.273 4.048 4.320 0.001 0.000 0.300 85 K C -0.124 176.261 176.600 -0.358 0.000 1.230 85 K CA 1.203 56.973 56.287 -0.862 0.000 0.884 85 K CB -1.028 31.070 32.500 -0.670 0.000 1.242 85 K HN 0.491 nan 8.250 nan 0.000 0.467 86 R N 1.111 121.457 120.500 -0.257 0.000 2.396 86 R HA 0.304 4.644 4.340 0.001 0.000 0.292 86 R C -0.826 175.408 176.300 -0.111 0.000 1.240 86 R CA -0.428 55.593 56.100 -0.132 0.000 1.270 86 R CB 1.246 31.474 30.300 -0.120 0.000 1.108 86 R HN -0.124 nan 8.270 nan 0.000 0.573 87 V N 2.382 122.285 119.914 -0.018 0.000 2.443 87 V HA 0.150 4.270 4.120 0.001 0.000 0.293 87 V C 0.104 176.194 176.094 -0.006 0.000 1.021 87 V CA -0.665 61.630 62.300 -0.008 0.000 0.848 87 V CB 1.917 33.778 31.823 0.063 0.000 0.998 87 V HN 0.573 nan 8.190 nan 0.000 0.424 88 D N 2.719 123.098 120.400 -0.036 0.000 2.301 88 D HA 0.206 4.846 4.640 0.001 0.000 0.206 88 D C 0.092 176.313 176.300 -0.131 0.000 0.979 88 D CA 0.866 54.823 54.000 -0.072 0.000 0.874 88 D CB 1.316 42.071 40.800 -0.075 0.000 0.968 88 D HN 0.353 nan 8.370 nan 0.000 0.510 89 L N 0.177 121.330 121.223 -0.117 0.000 2.545 89 L HA 0.412 4.753 4.340 0.001 0.000 0.258 89 L C -2.010 174.819 176.870 -0.068 0.000 0.942 89 L CA -0.561 54.191 54.840 -0.147 0.000 0.855 89 L CB 2.418 44.327 42.059 -0.249 0.000 1.374 89 L HN -0.254 nan 8.230 nan 0.000 0.411 90 I N 4.432 124.979 120.570 -0.038 0.000 2.433 90 I HA 0.632 4.802 4.170 0.001 0.000 0.292 90 I C -1.055 175.070 176.117 0.013 0.000 1.001 90 I CA -0.914 60.385 61.300 -0.002 0.000 1.119 90 I CB 2.042 40.047 38.000 0.009 0.000 1.289 90 I HN 0.294 nan 8.210 nan 0.000 0.438 91 V N 4.685 124.608 119.914 0.016 0.000 2.482 91 V HA 0.304 4.424 4.120 0.001 0.000 0.295 91 V C -0.228 175.877 176.094 0.019 0.000 1.026 91 V CA -0.513 61.802 62.300 0.024 0.000 0.856 91 V CB 1.752 33.587 31.823 0.020 0.000 1.001 91 V HN 0.745 nan 8.190 nan 0.000 0.424 92 S N 3.695 119.406 115.700 0.019 0.000 2.438 92 S HA 0.891 5.362 4.470 0.001 0.000 0.316 92 S C 0.177 174.782 174.600 0.009 0.000 1.084 92 S CA 0.556 58.762 58.200 0.010 0.000 1.107 92 S CB 0.696 63.900 63.200 0.007 0.000 0.981 92 S HN 1.555 nan 8.310 nan 0.000 0.466 93 G N 2.537 111.333 108.800 -0.006 0.000 2.339 93 G HA2 0.150 4.110 3.960 0.001 0.000 0.275 93 G HA3 0.150 4.110 3.960 0.001 0.000 0.275 93 G C -1.496 173.363 174.900 -0.068 0.000 1.323 93 G CA -0.415 44.675 45.100 -0.016 0.000 0.927 93 G HN 0.814 nan 8.290 nan 0.000 0.486 94 V N 1.463 121.310 119.914 -0.112 0.000 2.488 94 V HA 0.380 4.500 4.120 0.001 0.000 0.277 94 V C 0.751 176.828 176.094 -0.028 0.000 1.046 94 V CA -0.310 61.974 62.300 -0.028 0.000 0.986 94 V CB 0.984 32.837 31.823 0.048 0.000 0.989 94 V HN 0.746 nan 8.190 nan 0.000 0.475 95 N N 3.813 122.558 118.700 0.075 0.000 2.525 95 N HA 0.132 4.873 4.740 0.001 0.000 0.271 95 N C 0.136 175.815 175.510 0.282 0.000 1.194 95 N CA -0.253 52.873 53.050 0.127 0.000 0.964 95 N CB 0.601 39.155 38.487 0.112 0.000 1.126 95 N HN 0.635 nan 8.380 nan 0.000 0.452 96 R N 2.595 123.292 120.500 0.327 0.000 2.248 96 R HA 0.442 4.783 4.340 0.001 0.000 0.337 96 R C -0.425 176.094 176.300 0.366 0.000 1.106 96 R CA 0.255 56.589 56.100 0.390 0.000 0.959 96 R CB -0.821 29.683 30.300 0.341 0.000 1.075 96 R HN 0.806 nan 8.270 nan 0.000 0.480 97 G N 4.575 113.544 108.800 0.281 0.000 2.484 97 G HA2 -0.133 3.827 3.960 0.001 0.000 0.685 97 G HA3 -0.133 3.827 3.960 0.001 0.000 0.685 97 G C -3.111 171.896 174.900 0.178 0.000 1.294 97 G CA -1.051 44.214 45.100 0.274 0.000 0.879 97 G HN 0.456 nan 8.290 nan 0.000 0.646 98 P HA 0.320 nan 4.420 nan 0.000 0.276 98 P C -0.789 176.585 177.300 0.123 0.000 1.244 98 P CA -0.483 62.686 63.100 0.116 0.000 0.801 98 P CB 0.977 32.737 31.700 0.101 0.000 1.006 99 N N 2.153 120.915 118.700 0.102 0.000 2.727 99 N HA 0.329 5.070 4.740 0.001 0.000 0.252 99 N C -0.477 175.088 175.510 0.092 0.000 1.283 99 N CA -0.091 53.021 53.050 0.103 0.000 0.782 99 N CB 0.614 39.151 38.487 0.084 0.000 1.199 99 N HN 0.457 nan 8.380 nan 0.000 0.520 100 M N -0.659 119.005 119.600 0.107 0.000 2.691 100 M HA 0.545 5.026 4.480 0.001 0.000 0.293 100 M C 0.911 177.275 176.300 0.107 0.000 1.259 100 M CA -0.559 54.802 55.300 0.102 0.000 0.827 100 M CB 2.143 34.813 32.600 0.117 0.000 1.753 100 M HN 0.433 nan 8.290 nan 0.000 0.465 101 G N 0.855 109.720 108.800 0.108 0.000 2.564 101 G HA2 -0.290 3.671 3.960 0.001 0.000 0.273 101 G HA3 -0.290 3.671 3.960 0.001 0.000 0.273 101 G C 0.323 175.269 174.900 0.078 0.000 1.242 101 G CA 0.416 45.575 45.100 0.099 0.000 0.951 101 G HN 0.746 nan 8.290 nan 0.000 0.564 102 M N 0.473 120.120 119.600 0.078 0.000 2.549 102 M HA 0.011 4.492 4.480 0.001 0.000 0.260 102 M C 1.692 178.004 176.300 0.021 0.000 1.076 102 M CA 1.474 56.804 55.300 0.051 0.000 1.090 102 M CB -0.309 32.338 32.600 0.078 0.000 1.418 102 M HN 0.445 nan 8.290 nan 0.000 0.486 103 D N 1.164 121.648 120.400 0.139 0.000 2.309 103 D HA -0.118 4.523 4.640 0.001 0.000 0.212 103 D C 1.809 178.151 176.300 0.070 0.000 0.968 103 D CA 0.979 55.113 54.000 0.224 0.000 0.882 103 D CB -0.383 40.610 40.800 0.322 0.000 0.918 103 D HN 0.590 nan 8.370 nan 0.000 0.503 104 I N -2.329 118.258 120.570 0.029 0.000 2.567 104 I HA -0.153 4.018 4.170 0.001 0.000 0.257 104 I C 1.839 177.932 176.117 -0.040 0.000 1.184 104 I CA 0.843 62.153 61.300 0.018 0.000 1.451 104 I CB -0.330 37.692 38.000 0.036 0.000 1.089 104 I HN -0.079 nan 8.210 nan 0.000 0.441 105 L N 0.843 121.962 121.223 -0.173 0.000 2.217 105 L HA -0.088 4.252 4.340 0.001 0.000 0.211 105 L C 2.318 179.071 176.870 -0.195 0.000 1.107 105 L CA 0.870 55.583 54.840 -0.211 0.000 0.783 105 L CB -0.793 41.087 42.059 -0.299 0.000 0.919 105 L HN 0.442 nan 8.230 nan 0.000 0.442 106 H N -2.092 117.012 119.070 0.056 0.000 2.575 106 H HA 0.147 4.704 4.556 0.002 0.000 0.267 106 H C 1.067 176.414 175.328 0.031 0.000 0.966 106 H CA -0.030 56.041 56.048 0.038 0.000 1.165 106 H CB 0.332 30.106 29.762 0.020 0.000 1.433 106 H HN 0.052 nan 8.280 nan 0.000 0.544 107 S N 1.144 116.909 115.700 0.108 0.000 2.488 107 S HA 0.187 4.658 4.470 0.001 0.000 0.278 107 S C 1.566 176.190 174.600 0.039 0.000 1.259 107 S CA -0.126 58.121 58.200 0.077 0.000 1.061 107 S CB 0.692 63.932 63.200 0.067 0.000 0.910 107 S HN 0.496 nan 8.310 nan 0.000 0.491 108 G N 3.781 112.601 108.800 0.033 0.000 2.421 108 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 108 G HA3 -0.107 3.854 3.960 0.001 0.000 0.217 108 G C 1.313 176.204 174.900 -0.014 0.000 1.143 108 G CA 0.966 46.066 45.100 -0.000 0.000 0.784 108 G HN 0.703 nan 8.290 nan 0.000 0.541 109 T N 1.068 115.629 114.554 0.012 0.000 2.674 109 T HA -0.125 4.225 4.350 0.001 0.000 0.265 109 T C 2.554 177.256 174.700 0.002 0.000 1.039 109 T CA 1.355 63.462 62.100 0.012 0.000 1.150 109 T CB -0.325 68.564 68.868 0.034 0.000 0.864 109 T HN 0.049 nan 8.240 nan 0.000 0.427 110 V N 1.548 121.469 119.914 0.013 0.000 2.407 110 V HA -0.166 3.954 4.120 0.001 0.000 0.248 110 V C 2.714 178.799 176.094 -0.016 0.000 1.055 110 V CA 1.722 64.031 62.300 0.016 0.000 1.049 110 V CB -0.822 31.023 31.823 0.036 0.000 0.662 110 V HN 0.436 nan 8.190 nan 0.000 0.455 111 S N 0.587 116.242 115.700 -0.075 0.000 2.383 111 S HA -0.157 4.313 4.470 0.001 0.000 0.229 111 S C 2.093 176.513 174.600 -0.299 0.000 1.030 111 S CA 1.433 59.472 58.200 -0.268 0.000 1.002 111 S CB -0.713 62.267 63.200 -0.366 0.000 0.829 111 S HN 0.709 nan 8.310 nan 0.000 0.467 112 G N 1.311 110.017 108.800 -0.155 0.000 2.421 112 G HA2 -0.092 3.869 3.960 0.001 0.000 0.216 112 G HA3 -0.092 3.869 3.960 0.001 0.000 0.216 112 G C 1.567 176.438 174.900 -0.048 0.000 1.171 112 G CA 0.930 45.970 45.100 -0.099 0.000 0.775 112 G HN 0.588 nan 8.290 nan 0.000 0.543 113 A N 0.053 122.864 122.820 -0.016 0.000 1.930 113 A HA 0.046 4.367 4.320 0.001 0.000 0.217 113 A C 2.309 179.923 177.584 0.051 0.000 1.175 113 A CA 2.150 54.202 52.037 0.025 0.000 0.627 113 A CB -0.336 18.688 19.000 0.041 0.000 0.815 113 A HN 0.381 nan 8.150 nan 0.000 0.443 114 M N -0.250 119.383 119.600 0.055 0.000 2.229 114 M HA -0.090 4.390 4.480 0.001 0.000 0.264 114 M C 1.707 178.108 176.300 0.169 0.000 1.063 114 M CA 2.079 57.456 55.300 0.129 0.000 1.114 114 M CB -0.391 32.325 32.600 0.193 0.000 1.387 114 M HN 0.438 nan 8.290 nan 0.000 0.420 115 E N -0.550 119.727 120.200 0.129 0.000 2.106 115 E HA -0.051 4.299 4.350 0.001 0.000 0.192 115 E C 1.940 178.568 176.600 0.047 0.000 0.984 115 E CA 1.724 58.200 56.400 0.128 0.000 0.806 115 E CB -0.853 28.873 29.700 0.043 0.000 0.750 115 E HN 0.549 nan 8.360 nan 0.000 0.458 116 G N 0.249 109.066 108.800 0.030 0.000 2.402 116 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 116 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 116 G C 1.718 176.642 174.900 0.040 0.000 1.162 116 G CA 0.993 46.096 45.100 0.005 0.000 0.777 116 G HN 0.436 nan 8.290 nan 0.000 0.539 117 A N 0.738 123.616 122.820 0.096 0.000 1.908 117 A HA -0.006 4.314 4.320 0.001 0.000 0.218 117 A C 2.416 180.137 177.584 0.228 0.000 1.181 117 A CA 1.799 53.930 52.037 0.156 0.000 0.627 117 A CB -0.390 18.724 19.000 0.189 0.000 0.818 117 A HN 0.383 nan 8.150 nan 0.000 0.445 118 M N -1.205 118.503 119.600 0.181 0.000 2.446 118 M HA -0.027 4.453 4.480 0.001 0.000 0.263 118 M C 1.409 177.836 176.300 0.212 0.000 1.066 118 M CA 1.135 56.553 55.300 0.197 0.000 1.087 118 M CB -0.232 32.389 32.600 0.034 0.000 1.406 118 M HN 0.393 nan 8.290 nan 0.000 0.459 119 M N -0.748 118.895 119.600 0.072 0.000 2.404 119 M HA 0.155 4.636 4.480 0.001 0.000 0.271 119 M C -0.054 176.214 176.300 -0.054 0.000 1.128 119 M CA -0.042 55.231 55.300 -0.046 0.000 0.982 119 M CB 0.303 32.748 32.600 -0.258 0.000 1.445 119 M HN 0.169 nan 8.290 nan 0.000 0.495 120 N N 2.019 120.712 118.700 -0.013 0.000 2.735 120 N HA -0.146 4.594 4.740 0.001 0.000 0.248 120 N C -0.937 174.544 175.510 -0.049 0.000 1.083 120 N CA 0.807 53.803 53.050 -0.090 0.000 0.703 120 N CB -1.038 37.320 38.487 -0.216 0.000 1.005 120 N HN 0.439 nan 8.380 nan 0.000 0.550 121 I N 0.836 121.391 120.570 -0.024 0.000 2.377 121 I HA 0.271 4.442 4.170 0.001 0.000 0.293 121 I C -2.054 174.072 176.117 0.015 0.000 0.987 121 I CA -2.031 59.257 61.300 -0.021 0.000 1.185 121 I CB 1.633 39.609 38.000 -0.040 0.000 1.341 121 I HN -0.255 nan 8.210 nan 0.000 0.455 122 P HA 0.027 nan 4.420 nan 0.000 0.260 122 P C -1.100 176.233 177.300 0.054 0.000 1.185 122 P CA 0.440 63.576 63.100 0.060 0.000 0.763 122 P CB 0.419 32.038 31.700 -0.136 0.000 0.776 123 S N 2.957 118.742 115.700 0.141 0.000 2.548 123 S HA 0.670 5.140 4.470 0.001 0.000 0.286 123 S C -0.423 174.269 174.600 0.153 0.000 1.098 123 S CA -0.588 57.679 58.200 0.111 0.000 0.930 123 S CB 1.230 64.479 63.200 0.082 0.000 1.070 123 S HN 0.240 nan 8.310 nan 0.000 0.480 124 I N 1.505 122.144 120.570 0.115 0.000 2.582 124 I HA 0.651 4.822 4.170 0.001 0.000 0.292 124 I C -0.554 175.596 176.117 0.056 0.000 1.066 124 I CA -0.870 60.490 61.300 0.100 0.000 1.053 124 I CB 2.032 40.105 38.000 0.122 0.000 1.241 124 I HN 0.729 nan 8.210 nan 0.000 0.421 125 A N 7.113 129.956 122.820 0.039 0.000 2.303 125 A HA 0.816 5.137 4.320 0.001 0.000 0.320 125 A C -1.051 176.544 177.584 0.018 0.000 1.192 125 A CA -0.441 51.613 52.037 0.029 0.000 0.821 125 A CB 1.087 20.106 19.000 0.031 0.000 1.188 125 A HN 0.716 nan 8.150 nan 0.000 0.492 126 I N 1.967 122.551 120.570 0.024 0.000 2.498 126 I HA 0.608 4.779 4.170 0.001 0.000 0.290 126 I C -0.727 175.416 176.117 0.044 0.000 1.032 126 I CA -0.017 61.297 61.300 0.024 0.000 1.073 126 I CB 2.004 40.027 38.000 0.039 0.000 1.251 126 I HN 0.561 nan 8.210 nan 0.000 0.426 127 S N 4.175 119.901 115.700 0.044 0.000 2.548 127 S HA 0.374 4.845 4.470 0.001 0.000 0.286 127 S C -0.804 173.843 174.600 0.078 0.000 1.098 127 S CA -0.598 57.651 58.200 0.082 0.000 0.930 127 S CB 1.858 65.106 63.200 0.081 0.000 1.070 127 S HN 0.607 nan 8.310 nan 0.000 0.480 128 S N 1.871 117.651 115.700 0.133 0.000 2.411 128 S HA 0.436 4.906 4.470 0.001 0.000 0.294 128 S C 0.636 175.275 174.600 0.066 0.000 1.115 128 S CA -0.753 57.498 58.200 0.085 0.000 1.071 128 S CB 0.058 63.316 63.200 0.096 0.000 0.967 128 S HN 0.877 nan 8.310 nan 0.000 0.488 129 A N 5.178 128.019 122.820 0.035 0.000 2.558 129 A HA 0.165 4.486 4.320 0.001 0.000 0.235 129 A C 0.649 178.263 177.584 0.050 0.000 1.677 129 A CA 0.055 52.120 52.037 0.047 0.000 1.531 129 A CB -0.909 18.108 19.000 0.028 0.000 0.841 129 A HN 0.761 nan 8.150 nan 0.000 0.631 130 N N -0.881 117.854 118.700 0.059 0.000 2.875 130 N HA 0.006 4.746 4.740 0.001 0.000 0.253 130 N C -0.214 175.339 175.510 0.071 0.000 1.296 130 N CA -0.428 52.655 53.050 0.055 0.000 0.816 130 N CB 0.321 38.806 38.487 -0.004 0.000 1.504 130 N HN 0.208 nan 8.380 nan 0.000 0.582 131 Y N 3.256 123.564 120.300 0.012 0.000 2.145 131 Y HA -0.102 4.448 4.550 0.001 0.000 0.286 131 Y C 1.832 177.724 175.900 -0.013 0.000 1.145 131 Y CA 1.923 60.032 58.100 0.016 0.000 1.148 131 Y CB 0.354 38.838 38.460 0.039 0.000 0.981 131 Y HN 0.504 nan 8.280 nan 0.000 0.507 132 E N 0.198 120.425 120.200 0.046 0.000 2.013 132 E HA -0.162 4.189 4.350 0.001 0.000 0.202 132 E C 0.869 177.388 176.600 -0.135 0.000 1.018 132 E CA 1.710 58.081 56.400 -0.048 0.000 0.834 132 E CB -0.753 28.958 29.700 0.019 0.000 0.770 132 E HN 0.411 nan 8.360 nan 0.000 0.459 133 S N 1.604 117.238 115.700 -0.109 0.000 2.269 133 S HA 0.375 4.846 4.470 0.001 0.000 0.194 133 S C -2.471 172.018 174.600 -0.184 0.000 1.547 133 S CA -1.467 56.645 58.200 -0.146 0.000 1.186 133 S CB 1.703 64.845 63.200 -0.097 0.000 1.069 133 S HN -0.095 nan 8.310 nan 0.000 0.473 134 P HA 0.393 nan 4.420 nan 0.000 0.276 134 P C -1.078 175.942 177.300 -0.467 0.000 1.244 134 P CA -0.177 62.684 63.100 -0.398 0.000 0.801 134 P CB 0.906 32.231 31.700 -0.625 0.000 1.006 135 D N 0.933 121.131 120.400 -0.336 0.000 2.412 135 D HA 0.223 4.863 4.640 0.001 0.000 0.276 135 D C 0.705 176.966 176.300 -0.065 0.000 1.196 135 D CA -0.694 53.183 54.000 -0.205 0.000 0.905 135 D CB -0.509 40.238 40.800 -0.088 0.000 1.081 135 D HN 0.145 nan 8.370 nan 0.000 0.502 136 F N 0.854 120.807 119.950 0.004 0.000 2.126 136 F HA -0.138 4.389 4.527 0.000 0.000 0.299 136 F C 2.156 177.970 175.800 0.023 0.000 1.096 136 F CA 0.712 58.719 58.000 0.012 0.000 1.255 136 F CB 0.179 39.182 39.000 0.005 0.000 0.997 136 F HN 0.310 nan 8.300 nan 0.000 0.479 137 E N 0.261 120.582 120.200 0.202 0.000 2.051 137 E HA -0.158 4.192 4.350 0.001 0.000 0.192 137 E C 2.570 179.239 176.600 0.116 0.000 0.991 137 E CA 0.975 57.454 56.400 0.131 0.000 0.799 137 E CB -0.606 29.148 29.700 0.090 0.000 0.748 137 E HN 0.464 nan 8.360 nan 0.000 0.449 138 G N 1.309 110.166 108.800 0.094 0.000 2.440 138 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 138 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 138 G C 1.691 176.673 174.900 0.136 0.000 1.154 138 G CA 1.044 46.200 45.100 0.094 0.000 0.767 138 G HN 0.350 nan 8.290 nan 0.000 0.552 139 A N 1.100 124.002 122.820 0.137 0.000 1.873 139 A HA 0.331 4.652 4.320 0.001 0.000 0.215 139 A C 2.838 180.547 177.584 0.208 0.000 1.186 139 A CA 2.190 54.326 52.037 0.165 0.000 0.616 139 A CB -0.830 18.260 19.000 0.150 0.000 0.823 139 A HN 0.782 nan 8.150 nan 0.000 0.442 140 A N -0.231 122.684 122.820 0.158 0.000 1.877 140 A HA -0.167 4.154 4.320 0.001 0.000 0.216 140 A C 2.204 179.851 177.584 0.104 0.000 1.186 140 A CA 1.526 53.632 52.037 0.116 0.000 0.620 140 A CB -0.481 18.574 19.000 0.093 0.000 0.822 140 A HN 0.400 nan 8.150 nan 0.000 0.443 141 R N -1.229 119.342 120.500 0.119 0.000 2.091 141 R HA -0.156 4.184 4.340 0.001 0.000 0.238 141 R C 1.943 178.310 176.300 0.111 0.000 1.136 141 R CA 1.600 57.765 56.100 0.107 0.000 0.959 141 R CB -1.309 29.060 30.300 0.115 0.000 0.856 141 R HN 0.687 nan 8.270 nan 0.000 0.437 142 F N 1.607 121.578 119.950 0.036 0.000 2.102 142 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 142 F C 2.082 177.866 175.800 -0.026 0.000 1.105 142 F CA 1.117 59.119 58.000 0.003 0.000 1.239 142 F CB -0.478 38.479 39.000 -0.072 0.000 0.991 142 F HN -0.051 nan 8.300 nan 0.000 0.474 143 L N 0.770 121.802 121.223 -0.320 0.000 2.012 143 L HA -0.213 4.127 4.340 0.001 0.000 0.210 143 L C 2.288 179.048 176.870 -0.183 0.000 1.073 143 L CA 1.681 56.316 54.840 -0.340 0.000 0.748 143 L CB -1.070 40.966 42.059 -0.038 0.000 0.891 143 L HN 0.209 nan 8.230 nan 0.000 0.431 144 I N -0.017 120.515 120.570 -0.063 0.000 2.145 144 I HA -0.361 3.810 4.170 0.001 0.000 0.244 144 I C 2.436 178.550 176.117 -0.005 0.000 1.075 144 I CA 1.981 63.288 61.300 0.013 0.000 1.332 144 I CB -1.477 36.549 38.000 0.044 0.000 1.033 144 I HN 0.496 nan 8.210 nan 0.000 0.410 145 D N 0.104 120.475 120.400 -0.049 0.000 2.144 145 D HA -0.229 4.412 4.640 0.001 0.000 0.200 145 D C 2.232 178.505 176.300 -0.045 0.000 0.978 145 D CA 0.872 54.877 54.000 0.008 0.000 0.833 145 D CB -0.014 40.844 40.800 0.096 0.000 0.961 145 D HN 0.241 nan 8.370 nan 0.000 0.470 146 F N 1.574 121.205 119.950 -0.532 0.000 2.134 146 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 146 F C 2.220 177.921 175.800 -0.165 0.000 1.097 146 F CA 1.053 58.659 58.000 -0.656 0.000 1.264 146 F CB -0.373 37.895 39.000 -1.221 0.000 1.001 146 F HN -0.077 nan 8.300 nan 0.000 0.479 147 L N -0.065 121.129 121.223 -0.049 0.000 2.201 147 L HA -0.196 4.145 4.340 0.001 0.000 0.212 147 L C 2.093 179.008 176.870 0.075 0.000 1.105 147 L CA 1.310 56.203 54.840 0.089 0.000 0.775 147 L CB -0.640 41.500 42.059 0.135 0.000 0.913 147 L HN 0.092 nan 8.230 nan 0.000 0.440 148 K N -0.178 120.247 120.400 0.042 0.000 2.418 148 K HA -0.031 4.290 4.320 0.001 0.000 0.195 148 K C 1.209 177.837 176.600 0.047 0.000 1.035 148 K CA 0.643 56.967 56.287 0.062 0.000 1.003 148 K CB 0.234 32.776 32.500 0.070 0.000 0.793 148 K HN 0.404 nan 8.250 nan 0.000 0.494 149 E N -0.624 119.586 120.200 0.016 0.000 2.508 149 E HA 0.072 4.423 4.350 0.001 0.000 0.217 149 E C -0.440 176.150 176.600 -0.016 0.000 0.896 149 E CA -0.334 56.095 56.400 0.049 0.000 1.118 149 E CB 0.403 30.223 29.700 0.201 0.000 1.133 149 E HN 0.012 nan 8.360 nan 0.000 0.526 150 F N 2.477 122.174 119.950 -0.421 0.000 2.396 150 F HA 0.216 4.742 4.527 -0.002 0.000 0.343 150 F C -0.169 175.413 175.800 -0.362 0.000 1.104 150 F CA -1.032 56.627 58.000 -0.567 0.000 1.161 150 F CB 1.002 39.155 39.000 -1.411 0.000 1.146 150 F HN -0.258 nan 8.300 nan 0.000 0.522 151 D N 5.042 124.757 120.400 -1.143 0.000 2.443 151 D HA 0.139 4.779 4.640 0.001 0.000 0.221 151 D C 0.355 176.057 176.300 -0.996 0.000 1.097 151 D CA -0.173 53.390 54.000 -0.728 0.000 0.865 151 D CB -0.044 40.491 40.800 -0.441 0.000 1.034 151 D HN 0.390 nan 8.370 nan 0.000 0.511 152 F N 1.574 121.271 119.950 -0.423 0.000 2.546 152 F HA -0.095 4.433 4.527 0.002 0.000 0.298 152 F C 2.603 178.349 175.800 -0.090 0.000 1.120 152 F CA 0.737 58.675 58.000 -0.103 0.000 1.456 152 F CB -0.320 38.732 39.000 0.087 0.000 1.088 152 F HN 0.411 nan 8.300 nan 0.000 0.572 153 S N -0.228 115.469 115.700 -0.005 0.000 2.507 153 S HA -0.083 4.387 4.470 0.001 0.000 0.235 153 S C 1.641 176.212 174.600 -0.050 0.000 0.988 153 S CA 0.644 58.837 58.200 -0.012 0.000 0.944 153 S CB -0.734 62.446 63.200 -0.035 0.000 0.762 153 S HN 0.492 nan 8.310 nan 0.000 0.526 154 L N 0.103 121.250 121.223 -0.128 0.000 2.492 154 L HA 0.273 4.614 4.340 0.001 0.000 0.223 154 L C 0.013 176.875 176.870 -0.012 0.000 1.132 154 L CA -0.141 54.631 54.840 -0.113 0.000 0.850 154 L CB -0.297 41.625 42.059 -0.228 0.000 0.966 154 L HN 0.267 nan 8.230 nan 0.000 0.454 155 L N 0.954 122.216 121.223 0.065 0.000 2.361 155 L HA 0.119 4.459 4.340 0.001 0.000 0.278 155 L C 0.207 177.121 176.870 0.074 0.000 1.113 155 L CA 0.300 55.217 54.840 0.129 0.000 0.849 155 L CB 0.173 42.377 42.059 0.241 0.000 1.155 155 L HN -0.035 nan 8.230 nan 0.000 0.452 156 D N 5.419 125.854 120.400 0.059 0.000 2.363 156 D HA 0.160 4.800 4.640 0.001 0.000 0.240 156 D C -2.102 174.230 176.300 0.053 0.000 1.236 156 D CA -1.140 52.887 54.000 0.045 0.000 0.927 156 D CB 0.108 40.939 40.800 0.053 0.000 1.150 156 D HN 0.300 nan 8.370 nan 0.000 0.458 157 P HA 0.018 nan 4.420 nan 0.000 0.267 157 P C -0.087 177.252 177.300 0.064 0.000 1.200 157 P CA 0.136 63.146 63.100 -0.150 0.000 0.772 157 P CB 0.072 31.631 31.700 -0.234 0.000 0.855 158 F N -1.440 118.609 119.950 0.165 0.000 3.100 158 F HA -0.238 4.287 4.527 -0.002 0.000 0.283 158 F C 0.251 176.196 175.800 0.243 0.000 0.900 158 F CA 0.541 58.662 58.000 0.202 0.000 1.010 158 F CB -2.520 36.660 39.000 0.301 0.000 1.029 158 F HN 0.188 nan 8.300 nan 0.000 0.637 159 T N 1.474 116.209 114.554 0.302 0.000 2.829 159 T HA 0.754 5.105 4.350 0.001 0.000 0.280 159 T C 0.129 174.948 174.700 0.198 0.000 0.999 159 T CA -0.659 61.592 62.100 0.251 0.000 0.983 159 T CB 1.941 70.914 68.868 0.175 0.000 0.968 159 T HN 0.294 nan 8.240 nan 0.000 0.446 160 M N 1.448 121.154 119.600 0.177 0.000 2.796 160 M HA 0.846 5.326 4.480 0.001 0.000 0.303 160 M C -1.719 174.656 176.300 0.126 0.000 1.240 160 M CA -1.246 54.149 55.300 0.159 0.000 0.831 160 M CB 1.044 33.726 32.600 0.137 0.000 1.750 160 M HN 0.174 nan 8.290 nan 0.000 0.484 161 L N 2.048 123.339 121.223 0.113 0.000 2.305 161 L HA 0.453 4.793 4.340 0.001 0.000 0.284 161 L C -0.602 176.285 176.870 0.028 0.000 1.013 161 L CA -0.127 54.747 54.840 0.057 0.000 0.819 161 L CB 1.263 43.330 42.059 0.013 0.000 1.227 161 L HN 0.830 nan 8.230 nan 0.000 0.417 162 N N 5.055 123.768 118.700 0.021 0.000 2.439 162 N HA 0.409 5.150 4.740 0.001 0.000 0.249 162 N C -1.107 174.387 175.510 -0.027 0.000 1.003 162 N CA -0.356 52.702 53.050 0.013 0.000 0.942 162 N CB 0.719 39.225 38.487 0.032 0.000 1.115 162 N HN 0.501 nan 8.380 nan 0.000 0.505 163 I N 2.502 123.040 120.570 -0.053 0.000 2.404 163 I HA 0.261 4.432 4.170 0.001 0.000 0.293 163 I C -0.738 175.326 176.117 -0.089 0.000 0.992 163 I CA -0.848 60.385 61.300 -0.112 0.000 1.149 163 I CB 1.672 39.570 38.000 -0.171 0.000 1.315 163 I HN 0.470 nan 8.210 nan 0.000 0.446 164 N N 4.746 123.377 118.700 -0.115 0.000 2.442 164 N HA 0.441 5.181 4.740 0.001 0.000 0.274 164 N C -1.152 174.263 175.510 -0.157 0.000 1.002 164 N CA -0.405 52.597 53.050 -0.081 0.000 0.910 164 N CB 2.322 40.795 38.487 -0.023 0.000 1.244 164 N HN 0.180 nan 8.380 nan 0.000 0.492 165 V N 3.595 123.417 119.914 -0.154 0.000 2.394 165 V HA 0.459 4.580 4.120 0.001 0.000 0.282 165 V C -2.024 174.004 176.094 -0.110 0.000 1.031 165 V CA -1.928 60.245 62.300 -0.213 0.000 0.881 165 V CB 1.426 33.119 31.823 -0.217 0.000 0.982 165 V HN 0.550 nan 8.190 nan 0.000 0.451 166 P HA 0.102 nan 4.420 nan 0.000 0.266 166 P C 0.415 177.683 177.300 -0.053 0.000 1.195 166 P CA 0.129 63.194 63.100 -0.058 0.000 0.768 166 P CB 0.832 32.496 31.700 -0.060 0.000 0.838 167 A N 3.375 126.172 122.820 -0.039 0.000 2.016 167 A HA 0.113 4.434 4.320 0.001 0.000 0.217 167 A C 1.722 179.279 177.584 -0.045 0.000 1.162 167 A CA 1.765 53.773 52.037 -0.048 0.000 0.662 167 A CB -1.114 17.853 19.000 -0.055 0.000 0.812 167 A HN 0.606 nan 8.150 nan 0.000 0.450 168 G N -0.256 108.521 108.800 -0.037 0.000 3.142 168 G HA2 0.272 4.233 3.960 0.001 0.000 0.178 168 G HA3 0.272 4.233 3.960 0.001 0.000 0.178 168 G C 0.207 175.085 174.900 -0.035 0.000 1.941 168 G CA 0.280 45.360 45.100 -0.034 0.000 0.902 168 G HN 0.482 nan 8.290 nan 0.000 0.517 169 E N -0.206 119.969 120.200 -0.042 0.000 2.249 169 E HA 0.379 4.730 4.350 0.001 0.000 0.280 169 E C -0.672 175.878 176.600 -0.084 0.000 1.016 169 E CA -0.471 55.898 56.400 -0.053 0.000 0.830 169 E CB 0.881 30.548 29.700 -0.056 0.000 1.081 169 E HN 0.197 nan 8.360 nan 0.000 0.395 170 I N 5.827 126.351 120.570 -0.077 0.000 2.310 170 I HA 0.111 4.281 4.170 0.001 0.000 0.287 170 I C 0.937 176.954 176.117 -0.167 0.000 1.073 170 I CA -0.339 60.899 61.300 -0.103 0.000 1.216 170 I CB 0.820 38.812 38.000 -0.013 0.000 1.415 170 I HN 0.572 nan 8.210 nan 0.000 0.480 171 K N 3.882 124.056 120.400 -0.377 0.000 2.211 171 K HA 0.128 4.449 4.320 0.001 0.000 0.203 171 K C 0.984 177.273 176.600 -0.517 0.000 1.050 171 K CA 0.429 56.393 56.287 -0.538 0.000 0.945 171 K CB 0.169 32.101 32.500 -0.948 0.000 0.732 171 K HN 0.864 nan 8.250 nan 0.000 0.451 172 G N -0.419 108.121 108.800 -0.433 0.000 2.333 172 G HA2 0.151 4.111 3.960 0.001 0.000 0.288 172 G HA3 0.151 4.111 3.960 0.001 0.000 0.288 172 G C -2.035 172.968 174.900 0.173 0.000 1.286 172 G CA -1.036 43.958 45.100 -0.176 0.000 0.865 172 G HN 0.076 nan 8.290 nan 0.000 0.506 173 W N 0.094 121.445 121.300 0.085 0.000 2.781 173 W HA 0.863 5.522 4.660 -0.001 0.000 0.345 173 W C 0.190 176.684 176.519 -0.041 0.000 1.085 173 W CA -1.213 56.131 57.345 -0.001 0.000 1.198 173 W CB 1.297 30.751 29.460 -0.011 0.000 1.423 173 W HN 0.983 nan 8.180 nan 0.000 0.532 174 R N 0.208 120.762 120.500 0.090 0.000 2.604 174 R HA 0.634 4.974 4.340 0.001 0.000 0.270 174 R C -1.597 174.630 176.300 -0.122 0.000 1.052 174 R CA -0.832 55.230 56.100 -0.063 0.000 0.902 174 R CB 1.236 31.510 30.300 -0.042 0.000 1.233 174 R HN 0.244 nan 8.270 nan 0.000 0.455 175 F N 1.960 121.969 119.950 0.099 0.000 2.467 175 F HA 0.279 4.809 4.527 0.004 0.000 0.362 175 F C 1.033 176.842 175.800 0.015 0.000 1.090 175 F CA 0.471 58.507 58.000 0.060 0.000 1.202 175 F CB 1.569 40.616 39.000 0.079 0.000 1.113 175 F HN 0.680 nan 8.300 nan 0.000 0.541 176 T N 1.113 115.774 114.554 0.178 0.000 2.888 176 T HA 0.709 5.059 4.350 0.001 0.000 0.288 176 T C -0.562 174.174 174.700 0.060 0.000 1.063 176 T CA -1.343 60.801 62.100 0.074 0.000 1.010 176 T CB 2.027 70.904 68.868 0.015 0.000 1.214 176 T HN 0.682 nan 8.240 nan 0.000 0.533 177 R N 0.264 120.777 120.500 0.020 0.000 2.787 177 R HA 0.552 4.892 4.340 0.001 0.000 0.271 177 R C -0.224 176.084 176.300 0.014 0.000 0.993 177 R CA -1.031 55.079 56.100 0.017 0.000 0.993 177 R CB 1.177 31.481 30.300 0.006 0.000 1.155 177 R HN 0.776 nan 8.270 nan 0.000 0.486 178 Q N 1.868 121.684 119.800 0.027 0.000 2.337 178 Q HA 0.084 4.425 4.340 0.001 0.000 0.270 178 Q C -0.501 175.523 176.000 0.039 0.000 1.002 178 Q CA -0.089 55.738 55.803 0.040 0.000 0.888 178 Q CB 0.895 29.664 28.738 0.050 0.000 1.222 178 Q HN 0.823 nan 8.270 nan 0.000 0.400 179 S N 3.266 119.003 115.700 0.062 0.000 2.694 179 S HA 0.356 4.827 4.470 0.001 0.000 0.278 179 S C 0.401 175.063 174.600 0.104 0.000 1.152 179 S CA -0.576 57.675 58.200 0.085 0.000 1.010 179 S CB 0.901 64.210 63.200 0.181 0.000 1.104 179 S HN 0.852 nan 8.310 nan 0.000 0.547 180 R N -0.456 120.116 120.500 0.120 0.000 2.552 180 R HA 0.326 4.667 4.340 0.001 0.000 0.314 180 R C 0.415 176.754 176.300 0.066 0.000 1.041 180 R CA -0.616 55.535 56.100 0.084 0.000 1.076 180 R CB -0.146 30.193 30.300 0.066 0.000 1.290 180 R HN 0.571 nan 8.270 nan 0.000 0.563 181 R N 2.527 123.076 120.500 0.081 0.000 2.537 181 R HA -0.038 4.302 4.340 0.001 0.000 0.281 181 R C -0.276 175.976 176.300 -0.079 0.000 0.988 181 R CA 0.644 56.700 56.100 -0.073 0.000 1.077 181 R CB 0.469 30.699 30.300 -0.117 0.000 0.932 181 R HN 0.550 nan 8.270 nan 0.000 0.409 182 R N 2.534 122.929 120.500 -0.175 0.000 3.142 182 R HA 0.409 4.749 4.340 0.001 0.000 0.260 182 R C -1.491 174.658 176.300 -0.252 0.000 1.129 182 R CA -1.038 55.032 56.100 -0.050 0.000 0.976 182 R CB 0.804 31.154 30.300 0.084 0.000 1.396 182 R HN 0.403 nan 8.270 nan 0.000 0.434 183 W N -0.237 121.066 121.300 0.005 0.000 2.936 183 W HA 0.482 5.142 4.660 0.001 0.000 0.338 183 W C -0.672 175.849 176.519 0.004 0.000 1.121 183 W CA -0.633 56.705 57.345 -0.012 0.000 1.209 183 W CB 1.681 31.118 29.460 -0.039 0.000 1.420 183 W HN 0.498 nan 8.180 nan 0.000 0.516 184 N N 2.749 121.608 118.700 0.266 0.000 2.868 184 N HA 0.054 4.794 4.740 0.001 0.000 0.252 184 N C -0.928 174.756 175.510 0.290 0.000 1.130 184 N CA -0.249 52.923 53.050 0.202 0.000 1.026 184 N CB 0.136 38.711 38.487 0.146 0.000 1.335 184 N HN 0.323 nan 8.380 nan 0.000 0.516 185 D N 1.407 121.923 120.400 0.193 0.000 2.229 185 D HA 0.231 4.871 4.640 0.001 0.000 0.249 185 D C -0.140 176.198 176.300 0.064 0.000 1.027 185 D CA -0.289 53.728 54.000 0.029 0.000 0.923 185 D CB 1.248 41.938 40.800 -0.184 0.000 1.174 185 D HN 0.368 nan 8.370 nan 0.000 0.443 186 Y N -2.380 117.758 120.300 -0.269 0.000 2.967 186 Y HA 0.683 5.234 4.550 0.000 0.000 0.311 186 Y C -1.643 173.972 175.900 -0.474 0.000 1.555 186 Y CA -1.554 56.400 58.100 -0.243 0.000 1.084 186 Y CB 1.047 39.487 38.460 -0.033 0.000 1.508 186 Y HN 0.208 nan 8.280 nan 0.000 0.457 187 F N 0.430 120.492 119.950 0.187 0.000 2.551 187 F HA 0.477 5.004 4.527 0.001 0.000 0.316 187 F C -0.606 175.334 175.800 0.233 0.000 1.089 187 F CA -0.879 57.207 58.000 0.143 0.000 0.915 187 F CB 2.239 41.360 39.000 0.202 0.000 1.186 187 F HN 0.518 nan 8.300 nan 0.000 0.456 188 E N 2.359 122.789 120.200 0.385 0.000 2.081 188 E HA 0.187 4.538 4.350 0.001 0.000 0.281 188 E C -0.930 175.823 176.600 0.254 0.000 0.986 188 E CA -0.365 56.209 56.400 0.290 0.000 0.796 188 E CB 0.995 30.832 29.700 0.230 0.000 1.085 188 E HN 0.601 nan 8.360 nan 0.000 0.398 189 E N 4.590 124.873 120.200 0.139 0.000 2.227 189 E HA 0.352 4.702 4.350 0.001 0.000 0.282 189 E C -0.547 175.901 176.600 -0.254 0.000 1.015 189 E CA -0.492 55.854 56.400 -0.090 0.000 0.823 189 E CB 0.648 30.332 29.700 -0.026 0.000 1.081 189 E HN 0.543 nan 8.360 nan 0.000 0.396 190 R N 1.874 122.017 120.500 -0.595 0.000 2.869 190 R HA 0.565 4.906 4.340 0.001 0.000 0.263 190 R C -1.343 174.466 176.300 -0.820 0.000 1.066 190 R CA -1.015 54.665 56.100 -0.700 0.000 0.960 190 R CB 2.077 31.853 30.300 -0.874 0.000 1.221 190 R HN 0.286 nan 8.270 nan 0.000 0.474 191 V N 1.372 120.967 119.914 -0.532 0.000 2.495 191 V HA 0.289 4.409 4.120 0.001 0.000 0.298 191 V C 0.291 176.268 176.094 -0.196 0.000 1.031 191 V CA -0.714 61.379 62.300 -0.344 0.000 0.871 191 V CB 1.611 33.308 31.823 -0.210 0.000 0.988 191 V HN 0.975 nan 8.190 nan 0.000 0.432 192 S N 4.933 120.520 115.700 -0.189 0.000 2.634 192 S HA 0.390 4.861 4.470 0.001 0.000 0.261 192 S C -1.687 172.702 174.600 -0.352 0.000 1.271 192 S CA -0.882 57.150 58.200 -0.281 0.000 0.985 192 S CB 0.945 63.630 63.200 -0.859 0.000 0.968 192 S HN 0.527 nan 8.310 nan 0.000 0.568 193 P HA 0.012 nan 4.420 nan 0.000 0.218 193 P C 0.717 177.987 177.300 -0.049 0.000 1.149 193 P CA 0.930 63.970 63.100 -0.101 0.000 0.817 193 P CB -0.194 31.518 31.700 0.021 0.000 0.785 194 F N -3.101 116.858 119.950 0.015 0.000 2.676 194 F HA 0.570 5.097 4.527 0.001 0.000 0.300 194 F C 1.360 177.163 175.800 0.005 0.000 1.160 194 F CA -0.227 57.776 58.000 0.006 0.000 1.401 194 F CB -1.099 37.901 39.000 -0.001 0.000 1.037 194 F HN -0.030 nan 8.300 nan 0.000 0.522 195 G N 0.314 109.059 108.800 -0.092 0.000 2.168 195 G HA2 -0.356 3.605 3.960 0.001 0.000 0.263 195 G HA3 -0.356 3.605 3.960 0.001 0.000 0.263 195 G C 0.050 174.908 174.900 -0.070 0.000 0.977 195 G CA 0.397 45.462 45.100 -0.059 0.000 0.659 195 G HN 0.650 nan 8.290 nan 0.000 0.533 196 E N 0.966 121.078 120.200 -0.147 0.000 2.197 196 E HA 0.492 4.843 4.350 0.001 0.000 0.281 196 E C 0.828 177.334 176.600 -0.157 0.000 0.995 196 E CA -0.897 55.471 56.400 -0.053 0.000 0.808 196 E CB 0.460 30.266 29.700 0.176 0.000 1.093 196 E HN 0.490 nan 8.360 nan 0.000 0.394 197 K N 3.145 123.451 120.400 -0.157 0.000 2.237 197 K HA 0.216 4.537 4.320 0.001 0.000 0.270 197 K C -0.724 175.643 176.600 -0.388 0.000 1.015 197 K CA -0.481 55.604 56.287 -0.337 0.000 0.949 197 K CB 0.490 32.771 32.500 -0.365 0.000 0.976 197 K HN 0.430 nan 8.250 nan 0.000 0.472 198 Y N -1.377 118.546 120.300 -0.629 0.000 2.605 198 Y HA 0.548 5.098 4.550 0.001 0.000 0.343 198 Y C -1.541 173.837 175.900 -0.870 0.000 1.036 198 Y CA -1.694 56.028 58.100 -0.629 0.000 1.065 198 Y CB 1.012 39.236 38.460 -0.393 0.000 1.288 198 Y HN 0.466 nan 8.280 nan 0.000 0.481 199 Y N 0.312 120.623 120.300 0.018 0.000 2.376 199 Y HA 0.411 4.962 4.550 0.001 0.000 0.340 199 Y C -1.264 174.719 175.900 0.139 0.000 0.965 199 Y CA -1.413 56.703 58.100 0.027 0.000 1.078 199 Y CB 1.470 39.810 38.460 -0.199 0.000 1.193 199 Y HN 0.723 nan 8.280 nan 0.000 0.452 200 W N 4.973 126.503 121.300 0.384 0.000 2.329 200 W HA 0.524 5.184 4.660 0.000 0.000 0.312 200 W C -0.081 176.565 176.519 0.212 0.000 1.054 200 W CA -0.805 56.694 57.345 0.256 0.000 1.245 200 W CB 1.338 30.885 29.460 0.144 0.000 1.255 200 W HN 0.388 nan 8.180 nan 0.000 0.436 201 M N 5.253 125.099 119.600 0.411 0.000 2.228 201 M HA 0.337 4.818 4.480 0.001 0.000 0.351 201 M C -0.449 175.686 176.300 -0.275 0.000 1.233 201 M CA 1.082 56.295 55.300 -0.145 0.000 1.129 201 M CB 0.431 32.934 32.600 -0.161 0.000 1.604 201 M HN 0.484 nan 8.290 nan 0.000 0.457 202 M N 2.308 121.544 119.600 -0.607 0.000 2.716 202 M HA 0.808 5.289 4.480 0.001 0.000 0.278 202 M C -0.456 175.360 176.300 -0.808 0.000 1.281 202 M CA -0.864 54.030 55.300 -0.678 0.000 0.814 202 M CB 2.875 35.006 32.600 -0.782 0.000 1.719 202 M HN 0.787 nan 8.290 nan 0.000 0.457 203 G N 0.486 109.004 108.800 -0.470 0.000 2.387 203 G HA2 0.498 4.458 3.960 0.001 0.000 0.294 203 G HA3 0.498 4.458 3.960 0.001 0.000 0.294 203 G C -2.331 172.774 174.900 0.342 0.000 1.509 203 G CA -0.710 44.374 45.100 -0.026 0.000 0.806 203 G HN 0.478 nan 8.290 nan 0.000 0.546 204 E N 0.151 120.627 120.200 0.459 0.000 2.199 204 E HA 0.484 4.834 4.350 0.001 0.000 0.269 204 E C -0.098 176.608 176.600 0.176 0.000 0.899 204 E CA -0.909 55.687 56.400 0.327 0.000 0.772 204 E CB 2.761 32.571 29.700 0.183 0.000 1.155 204 E HN 0.516 nan 8.360 nan 0.000 0.408 205 V N 3.481 123.244 119.914 -0.252 0.000 2.843 205 V HA 0.160 4.280 4.120 0.001 0.000 0.305 205 V C -0.113 175.711 176.094 -0.450 0.000 1.065 205 V CA 0.097 61.886 62.300 -0.851 0.000 1.116 205 V CB 0.298 31.460 31.823 -1.102 0.000 0.968 205 V HN 0.537 nan 8.190 nan 0.000 0.487 206 I N 5.932 126.221 120.570 -0.469 0.000 2.382 206 I HA 0.463 4.633 4.170 0.001 0.000 0.286 206 I C -0.321 175.593 176.117 -0.339 0.000 1.002 206 I CA -0.241 60.891 61.300 -0.280 0.000 1.135 206 I CB 1.492 39.398 38.000 -0.156 0.000 1.288 206 I HN 0.616 nan 8.210 nan 0.000 0.448 207 E N 5.902 125.917 120.200 -0.310 0.000 2.255 207 E HA 0.178 4.528 4.350 0.001 0.000 0.245 207 E C -1.028 175.521 176.600 -0.086 0.000 0.909 207 E CA -0.258 55.911 56.400 -0.384 0.000 0.747 207 E CB 1.067 30.389 29.700 -0.631 0.000 1.215 207 E HN 0.593 nan 8.360 nan 0.000 0.424 208 D N 1.214 121.621 120.400 0.011 0.000 2.673 208 D HA 0.014 4.654 4.640 0.001 0.000 0.278 208 D C -0.274 176.082 176.300 0.093 0.000 1.393 208 D CA -0.398 53.632 54.000 0.049 0.000 0.805 208 D CB 0.266 41.072 40.800 0.010 0.000 1.110 208 D HN 0.109 nan 8.370 nan 0.000 0.476 209 D N 0.755 121.266 120.400 0.185 0.000 2.312 209 D HA 0.073 4.713 4.640 0.001 0.000 0.252 209 D C 0.097 176.428 176.300 0.051 0.000 1.150 209 D CA -0.029 54.041 54.000 0.117 0.000 0.870 209 D CB 1.607 42.486 40.800 0.131 0.000 1.153 209 D HN -0.063 nan 8.370 nan 0.000 0.457 210 D N 1.906 122.319 120.400 0.022 0.000 2.183 210 D HA -0.012 4.629 4.640 0.001 0.000 0.205 210 D C 0.420 176.706 176.300 -0.023 0.000 0.962 210 D CA 0.535 54.537 54.000 0.002 0.000 0.849 210 D CB 0.266 41.069 40.800 0.005 0.000 0.978 210 D HN 0.248 nan 8.370 nan 0.000 0.488 211 R N 0.875 121.356 120.500 -0.031 0.000 2.638 211 R HA 0.004 4.344 4.340 0.001 0.000 0.268 211 R C 0.476 176.725 176.300 -0.084 0.000 1.006 211 R CA 0.278 56.350 56.100 -0.047 0.000 1.088 211 R CB 0.392 30.667 30.300 -0.042 0.000 0.950 211 R HN 0.065 nan 8.270 nan 0.000 0.419 212 D N 0.595 120.948 120.400 -0.078 0.000 2.305 212 D HA -0.091 4.550 4.640 0.001 0.000 0.206 212 D C 0.322 176.549 176.300 -0.120 0.000 0.974 212 D CA 0.616 54.556 54.000 -0.100 0.000 0.871 212 D CB 0.276 41.032 40.800 -0.074 0.000 0.947 212 D HN 0.576 nan 8.370 nan 0.000 0.516 213 D N 0.535 120.878 120.400 -0.096 0.000 2.561 213 D HA -0.004 4.636 4.640 0.001 0.000 0.232 213 D C 0.518 176.762 176.300 -0.094 0.000 1.198 213 D CA -0.352 53.597 54.000 -0.085 0.000 0.826 213 D CB -0.477 40.299 40.800 -0.040 0.000 0.992 213 D HN 0.129 nan 8.370 nan 0.000 0.490 214 V N -1.699 118.117 119.914 -0.163 0.000 2.904 214 V HA 0.278 4.399 4.120 0.001 0.000 0.305 214 V C 1.267 177.242 176.094 -0.199 0.000 1.067 214 V CA -0.510 61.684 62.300 -0.178 0.000 1.044 214 V CB 1.291 32.965 31.823 -0.249 0.000 1.050 214 V HN -0.049 nan 8.190 nan 0.000 0.475 215 D N 2.576 122.915 120.400 -0.101 0.000 2.127 215 D HA -0.346 4.294 4.640 0.001 0.000 0.190 215 D C 1.687 177.972 176.300 -0.024 0.000 1.000 215 D CA 2.665 56.641 54.000 -0.040 0.000 0.839 215 D CB -1.026 39.792 40.800 0.030 0.000 0.955 215 D HN 0.927 nan 8.370 nan 0.000 0.446 216 Y N 0.512 120.803 120.300 -0.016 0.000 2.274 216 Y HA 0.059 4.610 4.550 0.002 0.000 0.290 216 Y C 1.974 177.863 175.900 -0.018 0.000 1.145 216 Y CA 1.013 59.101 58.100 -0.021 0.000 1.203 216 Y CB -0.562 37.876 38.460 -0.038 0.000 0.984 216 Y HN -0.107 nan 8.280 nan 0.000 0.533 217 K N 0.756 120.904 120.400 -0.419 0.000 2.097 217 K HA -0.042 4.279 4.320 0.001 0.000 0.205 217 K C 2.476 179.021 176.600 -0.091 0.000 1.050 217 K CA 1.045 57.187 56.287 -0.243 0.000 0.938 217 K CB -0.303 31.975 32.500 -0.370 0.000 0.718 217 K HN 0.479 nan 8.250 nan 0.000 0.442 218 A N 1.051 123.816 122.820 -0.092 0.000 1.873 218 A HA -0.108 4.212 4.320 0.001 0.000 0.215 218 A C 2.364 179.990 177.584 0.069 0.000 1.186 218 A CA 1.274 53.292 52.037 -0.033 0.000 0.616 218 A CB -0.669 18.309 19.000 -0.037 0.000 0.823 218 A HN 0.051 nan 8.150 nan 0.000 0.442 219 V N 0.407 120.352 119.914 0.051 0.000 2.332 219 V HA -0.275 3.845 4.120 0.001 0.000 0.248 219 V C 2.671 178.810 176.094 0.075 0.000 1.055 219 V CA 2.286 64.621 62.300 0.059 0.000 1.038 219 V CB -0.855 30.997 31.823 0.050 0.000 0.651 219 V HN 0.648 nan 8.190 nan 0.000 0.450 220 R N 0.416 120.968 120.500 0.087 0.000 2.105 220 R HA -0.188 4.152 4.340 0.001 0.000 0.239 220 R C 1.825 178.176 176.300 0.085 0.000 1.135 220 R CA 1.839 57.990 56.100 0.085 0.000 0.967 220 R CB -0.143 30.222 30.300 0.107 0.000 0.861 220 R HN 0.643 nan 8.270 nan 0.000 0.442 221 E N -1.002 119.268 120.200 0.116 0.000 2.445 221 E HA 0.085 4.435 4.350 0.001 0.000 0.189 221 E C 0.509 177.277 176.600 0.280 0.000 1.069 221 E CA 0.372 56.880 56.400 0.181 0.000 0.871 221 E CB 0.493 30.282 29.700 0.150 0.000 0.991 221 E HN 0.626 nan 8.360 nan 0.000 0.481 222 G N 1.038 109.930 108.800 0.154 0.000 2.137 222 G HA2 -0.280 3.680 3.960 0.001 0.000 0.237 222 G HA3 -0.280 3.680 3.960 0.001 0.000 0.237 222 G C -0.476 174.347 174.900 -0.128 0.000 1.002 222 G CA -0.084 45.015 45.100 -0.001 0.000 0.702 222 G HN 0.219 nan 8.290 nan 0.000 0.515 223 Y N -1.013 119.266 120.300 -0.035 0.000 2.468 223 Y HA 0.582 5.133 4.550 0.003 0.000 0.342 223 Y C 0.764 176.615 175.900 -0.081 0.000 1.021 223 Y CA -1.203 56.875 58.100 -0.037 0.000 1.079 223 Y CB 1.934 40.376 38.460 -0.030 0.000 1.226 223 Y HN 0.066 nan 8.280 nan 0.000 0.460 224 V N 2.431 122.350 119.914 0.009 0.000 2.521 224 V HA 0.075 4.196 4.120 0.001 0.000 0.286 224 V C 0.321 176.342 176.094 -0.122 0.000 1.034 224 V CA -0.118 62.048 62.300 -0.222 0.000 1.045 224 V CB 0.986 32.410 31.823 -0.664 0.000 0.974 224 V HN 0.796 nan 8.190 nan 0.000 0.480 225 S N 6.433 122.054 115.700 -0.131 0.000 2.475 225 S HA 0.613 5.083 4.470 0.001 0.000 0.281 225 S C -0.561 173.969 174.600 -0.117 0.000 1.198 225 S CA -0.614 57.539 58.200 -0.078 0.000 1.063 225 S CB 0.115 63.292 63.200 -0.039 0.000 0.972 225 S HN 0.530 nan 8.310 nan 0.000 0.486 226 I N 4.910 125.434 120.570 -0.076 0.000 2.448 226 I HA 0.253 4.423 4.170 0.001 0.000 0.281 226 I C -0.456 175.720 176.117 0.099 0.000 1.027 226 I CA -0.426 60.840 61.300 -0.056 0.000 1.111 226 I CB 1.946 39.862 38.000 -0.139 0.000 1.236 226 I HN 0.480 nan 8.210 nan 0.000 0.452 227 T N 7.141 121.728 114.554 0.055 0.000 2.770 227 T HA 0.372 4.722 4.350 0.001 0.000 0.283 227 T C -2.573 172.162 174.700 0.058 0.000 0.988 227 T CA -1.447 60.696 62.100 0.071 0.000 0.957 227 T CB 1.487 70.381 68.868 0.044 0.000 0.930 227 T HN 0.318 nan 8.240 nan 0.000 0.443 228 P HA 0.420 nan 4.420 nan 0.000 0.287 228 P C -0.694 176.596 177.300 -0.017 0.000 1.307 228 P CA -0.478 62.634 63.100 0.019 0.000 0.777 228 P CB 0.390 32.078 31.700 -0.019 0.000 0.883 229 I N 1.646 122.231 120.570 0.026 0.000 2.892 229 I HA 0.696 4.866 4.170 0.001 0.000 0.306 229 I C -0.424 175.792 176.117 0.165 0.000 1.078 229 I CA -1.242 60.089 61.300 0.051 0.000 1.032 229 I CB 2.529 40.587 38.000 0.095 0.000 1.229 229 I HN 0.450 nan 8.210 nan 0.000 0.435 230 H N 1.044 120.211 119.070 0.163 0.000 2.977 230 H HA 0.532 5.086 4.556 -0.003 0.000 0.350 230 H C -2.754 172.642 175.328 0.113 0.000 1.238 230 H CA -2.279 53.900 56.048 0.217 0.000 1.124 230 H CB 1.799 31.800 29.762 0.397 0.000 1.866 230 H HN 0.401 nan 8.280 nan 0.000 0.550 231 P HA 0.155 nan 4.420 nan 0.000 0.220 231 P C -1.259 175.537 177.300 -0.840 0.000 1.778 231 P CA 0.103 62.970 63.100 -0.389 0.000 0.912 231 P CB -1.091 30.337 31.700 -0.454 0.000 1.861 232 F N 0.193 119.986 119.950 -0.262 0.000 2.539 232 F HA 0.316 4.848 4.527 0.008 0.000 0.328 232 F C 1.210 176.932 175.800 -0.131 0.000 1.148 232 F CA -0.725 57.097 58.000 -0.296 0.000 0.940 232 F CB 2.058 40.725 39.000 -0.554 0.000 1.194 232 F HN -0.200 nan 8.300 nan 0.000 0.438 233 L N 1.507 122.747 121.223 0.028 0.000 2.640 233 L HA 0.178 4.519 4.340 0.001 0.000 0.230 233 L C 0.461 177.359 176.870 0.046 0.000 1.123 233 L CA 0.113 54.976 54.840 0.037 0.000 0.900 233 L CB -0.168 41.888 42.059 -0.005 0.000 1.146 233 L HN 0.526 nan 8.230 nan 0.000 0.484 234 T N 1.436 116.026 114.554 0.059 0.000 2.928 234 T HA -0.048 4.302 4.350 0.001 0.000 0.305 234 T C 0.555 175.282 174.700 0.044 0.000 1.035 234 T CA 0.160 62.286 62.100 0.043 0.000 1.145 234 T CB 0.373 69.265 68.868 0.040 0.000 0.963 234 T HN 0.088 nan 8.240 nan 0.000 0.545 235 N N 2.502 121.222 118.700 0.032 0.000 2.602 235 N HA 0.089 4.830 4.740 0.001 0.000 0.238 235 N C 0.830 176.357 175.510 0.027 0.000 1.084 235 N CA -0.290 52.780 53.050 0.033 0.000 0.952 235 N CB 0.872 39.375 38.487 0.028 0.000 1.244 235 N HN 0.467 nan 8.380 nan 0.000 0.512 236 E N 1.717 121.934 120.200 0.029 0.000 2.058 236 E HA -0.251 4.100 4.350 0.001 0.000 0.194 236 E C 1.523 178.135 176.600 0.020 0.000 0.997 236 E CA 1.443 57.856 56.400 0.021 0.000 0.801 236 E CB 0.012 29.724 29.700 0.020 0.000 0.746 236 E HN 0.729 nan 8.360 nan 0.000 0.450 237 Q N -0.170 119.644 119.800 0.023 0.000 2.045 237 Q HA -0.257 4.083 4.340 0.001 0.000 0.206 237 Q C 2.359 178.374 176.000 0.024 0.000 0.991 237 Q CA 2.066 57.882 55.803 0.022 0.000 0.851 237 Q CB -0.512 28.240 28.738 0.023 0.000 0.911 237 Q HN 0.469 nan 8.270 nan 0.000 0.418 238 C N 0.389 119.704 119.300 0.025 0.000 2.413 238 C HA -0.124 4.336 4.460 0.001 0.000 0.276 238 C C 2.674 177.679 174.990 0.025 0.000 1.248 238 C CA 0.807 59.841 59.018 0.027 0.000 1.742 238 C CB -1.336 26.418 27.740 0.024 0.000 2.017 238 C HN 0.711 nan 8.230 nan 0.000 0.481 239 L N 0.865 122.100 121.223 0.019 0.000 2.012 239 L HA -0.171 4.169 4.340 0.001 0.000 0.210 239 L C 2.668 179.551 176.870 0.022 0.000 1.073 239 L CA 2.382 57.230 54.840 0.014 0.000 0.748 239 L CB -0.677 41.388 42.059 0.010 0.000 0.891 239 L HN 0.335 nan 8.230 nan 0.000 0.431 240 K N 0.776 121.189 120.400 0.023 0.000 2.044 240 K HA -0.283 4.038 4.320 0.001 0.000 0.210 240 K C 2.085 178.707 176.600 0.036 0.000 1.049 240 K CA 2.081 58.383 56.287 0.025 0.000 0.927 240 K CB -0.302 32.210 32.500 0.020 0.000 0.713 240 K HN 0.199 nan 8.250 nan 0.000 0.443 241 K N -0.298 120.126 120.400 0.040 0.000 2.002 241 K HA -0.123 4.197 4.320 0.001 0.000 0.209 241 K C 1.902 178.553 176.600 0.085 0.000 1.048 241 K CA 1.562 57.881 56.287 0.052 0.000 0.930 241 K CB -0.228 32.301 32.500 0.049 0.000 0.714 241 K HN 0.067 nan 8.250 nan 0.000 0.438 242 L N 1.515 122.793 121.223 0.092 0.000 2.187 242 L HA -0.164 4.177 4.340 0.001 0.000 0.213 242 L C 2.472 179.440 176.870 0.164 0.000 1.100 242 L CA 1.476 56.403 54.840 0.144 0.000 0.765 242 L CB -0.575 41.508 42.059 0.040 0.000 0.904 242 L HN 0.183 nan 8.230 nan 0.000 0.437 243 R N 0.245 120.800 120.500 0.091 0.000 2.055 243 R HA -0.116 4.224 4.340 0.001 0.000 0.228 243 R C 1.976 178.329 176.300 0.089 0.000 1.143 243 R CA 1.491 57.638 56.100 0.078 0.000 0.945 243 R CB -0.664 29.661 30.300 0.043 0.000 0.841 243 R HN 0.641 nan 8.270 nan 0.000 0.429 244 E N 0.712 120.951 120.200 0.066 0.000 2.472 244 E HA -0.063 4.287 4.350 0.001 0.000 0.200 244 E C 1.497 178.123 176.600 0.042 0.000 1.046 244 E CA 0.718 57.146 56.400 0.046 0.000 0.871 244 E CB 0.027 29.746 29.700 0.031 0.000 0.806 244 E HN 0.033 nan 8.360 nan 0.000 0.533 245 V N -0.016 119.945 119.914 0.078 0.000 2.403 245 V HA -0.101 4.020 4.120 0.001 0.000 0.239 245 V C 1.486 177.542 176.094 -0.063 0.000 1.041 245 V CA 1.138 63.442 62.300 0.006 0.000 1.051 245 V CB -0.520 31.320 31.823 0.029 0.000 0.704 245 V HN 0.189 nan 8.190 nan 0.000 0.472 246 Y N 1.608 121.910 120.300 0.003 0.000 2.342 246 Y HA 0.028 4.577 4.550 -0.002 0.000 0.259 246 Y C 1.667 177.568 175.900 0.002 0.000 1.049 246 Y CA 0.569 58.670 58.100 0.003 0.000 1.059 246 Y CB -0.822 37.640 38.460 0.003 0.000 1.026 246 Y HN 0.337 nan 8.280 nan 0.000 0.473 247 D N 0.000 120.521 120.400 0.201 0.000 6.856 247 D HA 0.000 4.641 4.640 0.001 0.000 0.175 247 D CA 0.000 54.060 54.000 0.100 0.000 0.868 247 D CB 0.000 40.845 40.800 0.074 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683