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 3hws_1_E DATA FIRST_RESID 62 DATA SEQUENCE SALPTPHEIR NHLDDYVIGQ EQAKKVLAVA VYNHYKRLRN GDTSNGVELG DATA SEQUENCE KSNILLIGPT GSGKTLLAET LARLLDVPFT MADATTLTEA GYVGEDVENI DATA SEQUENCE IQKLLQKCDY DVQKAQRGIV YIDQIDKISR XXXXXXXXXX XXXEGVQQAL DATA SEQUENCE LKLIEGTVAA XXXXXXXXXX XXXFLQVDTS KILFICGGAF AGLDKVISHR DATA SEQUENCE VETGSXXXXX XXXXXXXXXA SEGELLAQVE PEDLIKFGLI PEFIGRLPVV DATA SEQUENCE ATLNELSEEA LIQILKEPKN ALTKQYQALF NLEGVDLEFR DEALDAIAKK DATA SEQUENCE AMARKTGARG LRSIVEAALL DTMYDLPSME DVEKVVIDES VIDGQSEPLL DATA SEQUENCE IYG 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 62 S HA 0.000 nan 4.470 nan 0.000 0.327 62 S C 0.000 174.599 174.600 -0.002 0.000 1.055 62 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 62 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 63 A N 0.703 123.525 122.820 0.002 0.000 2.445 63 A HA 0.603 4.923 4.320 -0.000 0.000 0.242 63 A C -0.497 177.096 177.584 0.015 0.000 1.075 63 A CA 0.032 52.077 52.037 0.015 0.000 0.777 63 A CB -0.114 18.896 19.000 0.018 0.000 1.013 63 A HN 0.798 nan 8.150 nan 0.000 0.493 64 L N 4.258 125.508 121.223 0.044 0.000 2.282 64 L HA 0.559 4.899 4.340 -0.000 0.000 0.288 64 L C -1.974 174.963 176.870 0.112 0.000 1.033 64 L CA -1.719 53.158 54.840 0.062 0.000 0.807 64 L CB 0.973 43.081 42.059 0.082 0.000 1.209 64 L HN 0.560 nan 8.230 nan 0.000 0.423 65 P HA 0.131 nan 4.420 nan 0.000 0.267 65 P C -0.684 176.674 177.300 0.097 0.000 1.200 65 P CA -0.225 62.916 63.100 0.068 0.000 0.772 65 P CB 0.171 31.885 31.700 0.023 0.000 0.855 66 T N -0.934 113.620 114.554 0.001 0.000 2.882 66 T HA 0.240 4.590 4.350 -0.000 0.000 0.287 66 T C -1.821 172.793 174.700 -0.143 0.000 1.014 66 T CA -1.776 60.209 62.100 -0.192 0.000 1.049 66 T CB 0.489 69.269 68.868 -0.147 0.000 1.001 66 T HN 0.122 nan 8.240 nan 0.000 0.525 67 P HA -0.175 nan 4.420 nan 0.000 0.217 67 P C 1.487 178.766 177.300 -0.035 0.000 1.148 67 P CA 1.321 64.353 63.100 -0.114 0.000 0.834 67 P CB -0.120 31.490 31.700 -0.150 0.000 0.783 68 H N -0.307 118.704 119.070 -0.098 0.000 2.319 68 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 68 H C 1.877 177.194 175.328 -0.018 0.000 1.092 68 H CA 1.487 57.503 56.048 -0.054 0.000 1.302 68 H CB -0.041 29.685 29.762 -0.059 0.000 1.373 68 H HN 0.314 nan 8.280 nan 0.000 0.497 69 E N 0.349 120.628 120.200 0.131 0.000 2.072 69 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 69 E C 2.423 179.172 176.600 0.249 0.000 0.982 69 E CA 0.694 57.194 56.400 0.166 0.000 0.803 69 E CB 0.055 29.862 29.700 0.179 0.000 0.755 69 E HN 0.428 nan 8.360 nan 0.000 0.453 70 I N 1.019 121.680 120.570 0.151 0.000 2.208 70 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 70 I C 2.767 178.948 176.117 0.107 0.000 1.097 70 I CA 1.246 62.623 61.300 0.128 0.000 1.363 70 I CB -0.378 37.664 38.000 0.070 0.000 1.051 70 I HN 0.042 nan 8.210 nan 0.000 0.413 71 R N 1.232 121.757 120.500 0.042 0.000 2.096 71 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 71 R C 2.077 178.377 176.300 -0.000 0.000 1.127 71 R CA 1.816 57.916 56.100 -0.000 0.000 0.968 71 R CB -0.138 30.123 30.300 -0.065 0.000 0.861 71 R HN 0.321 nan 8.270 nan 0.000 0.440 72 N N 0.007 118.694 118.700 -0.022 0.000 2.120 72 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 72 N C 1.347 176.782 175.510 -0.125 0.000 1.024 72 N CA 1.540 54.526 53.050 -0.106 0.000 0.852 72 N CB -0.340 38.032 38.487 -0.192 0.000 1.003 72 N HN 0.443 nan 8.380 nan 0.000 0.424 73 H N -0.450 118.647 119.070 0.046 0.000 2.495 73 H HA 0.169 4.725 4.556 -0.000 0.000 0.287 73 H C 1.699 177.128 175.328 0.168 0.000 1.033 73 H CA 0.552 56.661 56.048 0.102 0.000 1.307 73 H CB 0.041 29.852 29.762 0.081 0.000 1.401 73 H HN 0.123 nan 8.280 nan 0.000 0.555 74 L N 0.084 121.416 121.223 0.181 0.000 2.217 74 L HA -0.118 4.221 4.340 -0.000 0.000 0.211 74 L C 1.511 178.454 176.870 0.122 0.000 1.107 74 L CA 0.705 55.625 54.840 0.134 0.000 0.783 74 L CB -0.060 42.029 42.059 0.049 0.000 0.919 74 L HN 0.240 nan 8.230 nan 0.000 0.442 75 D N 0.189 120.626 120.400 0.062 0.000 2.263 75 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 75 D C 1.482 177.785 176.300 0.006 0.000 0.971 75 D CA 1.004 55.014 54.000 0.016 0.000 0.867 75 D CB -0.043 40.743 40.800 -0.023 0.000 0.929 75 D HN 0.328 nan 8.370 nan 0.000 0.492 76 D N -1.042 119.374 120.400 0.026 0.000 2.289 76 D HA -0.061 4.579 4.640 -0.000 0.000 0.207 76 D C 1.353 177.515 176.300 -0.230 0.000 0.966 76 D CA 0.603 54.535 54.000 -0.113 0.000 0.868 76 D CB -0.056 40.644 40.800 -0.165 0.000 0.943 76 D HN 0.362 nan 8.370 nan 0.000 0.514 77 Y N -0.350 119.937 120.300 -0.020 0.000 2.535 77 Y HA 0.226 4.776 4.550 0.000 0.000 0.266 77 Y C 0.627 176.506 175.900 -0.035 0.000 1.088 77 Y CA -0.033 58.049 58.100 -0.029 0.000 1.285 77 Y CB 0.922 39.359 38.460 -0.037 0.000 1.166 77 Y HN -0.303 nan 8.280 nan 0.000 0.525 78 V N 2.248 122.230 119.914 0.113 0.000 2.588 78 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 78 V C -0.435 175.669 176.094 0.017 0.000 1.042 78 V CA -1.147 61.182 62.300 0.048 0.000 0.877 78 V CB 2.088 33.932 31.823 0.034 0.000 0.996 78 V HN -0.083 nan 8.190 nan 0.000 0.425 79 I N 3.618 124.189 120.570 0.002 0.000 2.396 79 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 79 I C 1.133 177.246 176.117 -0.008 0.000 0.999 79 I CA 0.694 61.989 61.300 -0.009 0.000 1.310 79 I CB 0.420 38.410 38.000 -0.016 0.000 1.404 79 I HN 0.929 nan 8.210 nan 0.000 0.496 80 G N 5.673 114.466 108.800 -0.011 0.000 2.598 80 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.269 80 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.269 80 G C 0.003 174.898 174.900 -0.008 0.000 1.289 80 G CA 0.168 45.262 45.100 -0.011 0.000 0.926 80 G HN 0.748 nan 8.290 nan 0.000 0.567 81 Q N -1.474 118.321 119.800 -0.007 0.000 2.487 81 Q HA -0.180 4.160 4.340 -0.000 0.000 0.279 81 Q C 1.323 177.316 176.000 -0.010 0.000 1.228 81 Q CA 1.678 57.478 55.803 -0.006 0.000 0.873 81 Q CB -1.520 27.217 28.738 -0.002 0.000 1.260 81 Q HN 0.843 nan 8.270 nan 0.000 0.471 82 E N 0.616 120.807 120.200 -0.015 0.000 2.118 82 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 82 E C 1.822 178.407 176.600 -0.024 0.000 0.992 82 E CA 1.639 58.025 56.400 -0.022 0.000 0.804 82 E CB 0.079 29.763 29.700 -0.026 0.000 0.741 82 E HN 0.535 nan 8.360 nan 0.000 0.458 83 Q N 0.855 120.644 119.800 -0.019 0.000 2.079 83 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 83 Q C 1.969 177.960 176.000 -0.014 0.000 0.974 83 Q CA 1.939 57.731 55.803 -0.018 0.000 0.840 83 Q CB -0.479 28.250 28.738 -0.015 0.000 0.898 83 Q HN 0.206 nan 8.270 nan 0.000 0.430 84 A N 0.206 123.020 122.820 -0.009 0.000 1.969 84 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 84 A C 1.917 179.499 177.584 -0.002 0.000 1.169 84 A CA 1.611 53.646 52.037 -0.003 0.000 0.635 84 A CB -0.344 18.657 19.000 0.003 0.000 0.810 84 A HN 0.408 nan 8.150 nan 0.000 0.445 85 K N -0.220 120.175 120.400 -0.008 0.000 2.116 85 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 85 K C 2.112 178.703 176.600 -0.015 0.000 1.052 85 K CA 1.264 57.545 56.287 -0.009 0.000 0.952 85 K CB -0.088 32.405 32.500 -0.012 0.000 0.729 85 K HN 0.489 nan 8.250 nan 0.000 0.446 86 K N 1.247 121.631 120.400 -0.028 0.000 2.057 86 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 86 K C 1.905 178.497 176.600 -0.013 0.000 1.049 86 K CA 1.257 57.520 56.287 -0.039 0.000 0.931 86 K CB 0.019 32.490 32.500 -0.049 0.000 0.714 86 K HN -0.069 nan 8.250 nan 0.000 0.440 87 V N 1.421 121.333 119.914 -0.003 0.000 2.295 87 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 87 V C 2.329 178.440 176.094 0.029 0.000 1.049 87 V CA 1.328 63.636 62.300 0.012 0.000 1.024 87 V CB -0.382 31.445 31.823 0.007 0.000 0.648 87 V HN 0.253 nan 8.190 nan 0.000 0.447 88 L N 0.421 121.660 121.223 0.027 0.000 2.046 88 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 88 L C 2.606 179.513 176.870 0.062 0.000 1.077 88 L CA 2.182 57.047 54.840 0.041 0.000 0.747 88 L CB -1.311 40.764 42.059 0.028 0.000 0.896 88 L HN 0.291 nan 8.230 nan 0.000 0.432 89 A N -1.037 121.811 122.820 0.047 0.000 1.908 89 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 89 A C 2.355 180.008 177.584 0.115 0.000 1.181 89 A CA 2.124 54.199 52.037 0.063 0.000 0.627 89 A CB -0.894 18.114 19.000 0.014 0.000 0.818 89 A HN 0.225 nan 8.150 nan 0.000 0.445 90 V N -0.373 119.597 119.914 0.094 0.000 2.323 90 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 90 V C 3.045 179.245 176.094 0.176 0.000 1.041 90 V CA 1.719 64.103 62.300 0.140 0.000 1.025 90 V CB -1.317 30.558 31.823 0.087 0.000 0.656 90 V HN 0.604 nan 8.190 nan 0.000 0.451 91 A N -0.138 122.755 122.820 0.122 0.000 1.908 91 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 91 A C 2.414 180.089 177.584 0.151 0.000 1.181 91 A CA 2.282 54.386 52.037 0.111 0.000 0.627 91 A CB -0.723 18.320 19.000 0.072 0.000 0.818 91 A HN 0.320 nan 8.150 nan 0.000 0.445 92 V N -1.605 118.415 119.914 0.176 0.000 2.323 92 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 92 V C 2.317 178.636 176.094 0.374 0.000 1.041 92 V CA 1.980 64.431 62.300 0.252 0.000 1.025 92 V CB -0.930 31.032 31.823 0.232 0.000 0.656 92 V HN 0.716 nan 8.190 nan 0.000 0.451 93 Y N 2.004 122.419 120.300 0.192 0.000 2.128 93 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 93 Y C 2.486 178.487 175.900 0.170 0.000 1.154 93 Y CA 2.219 60.422 58.100 0.172 0.000 1.149 93 Y CB -0.479 38.044 38.460 0.105 0.000 0.976 93 Y HN 0.310 nan 8.280 nan 0.000 0.505 94 N N -0.471 118.295 118.700 0.111 0.000 2.069 94 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 94 N C 1.827 177.311 175.510 -0.044 0.000 1.031 94 N CA 1.840 54.881 53.050 -0.015 0.000 0.852 94 N CB -0.985 37.551 38.487 0.083 0.000 1.018 94 N HN 0.656 nan 8.380 nan 0.000 0.423 95 H N -0.519 118.515 119.070 -0.059 0.000 2.265 95 H HA -0.145 4.411 4.556 -0.000 0.000 0.295 95 H C 1.643 176.840 175.328 -0.219 0.000 1.084 95 H CA 2.033 57.988 56.048 -0.155 0.000 1.261 95 H CB -0.379 29.249 29.762 -0.223 0.000 1.360 95 H HN 0.296 nan 8.280 nan 0.000 0.487 96 Y N -0.152 120.150 120.300 0.003 0.000 2.314 96 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 96 Y C 2.561 178.349 175.900 -0.186 0.000 1.129 96 Y CA 1.186 59.243 58.100 -0.072 0.000 1.201 96 Y CB -0.039 38.432 38.460 0.019 0.000 0.999 96 Y HN 0.157 nan 8.280 nan 0.000 0.541 97 K N 0.937 121.243 120.400 -0.157 0.000 2.097 97 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 97 K C 2.466 178.960 176.600 -0.177 0.000 1.050 97 K CA 1.526 57.652 56.287 -0.268 0.000 0.938 97 K CB -0.187 31.976 32.500 -0.562 0.000 0.718 97 K HN 0.183 nan 8.250 nan 0.000 0.442 98 R N 0.917 121.305 120.500 -0.186 0.000 2.057 98 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 98 R C 2.429 178.628 176.300 -0.170 0.000 1.136 98 R CA 1.660 57.660 56.100 -0.166 0.000 0.952 98 R CB -1.607 28.584 30.300 -0.180 0.000 0.848 98 R HN 0.259 nan 8.270 nan 0.000 0.430 99 L N 0.259 121.338 121.223 -0.239 0.000 2.043 99 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 99 L C 3.018 179.828 176.870 -0.099 0.000 1.075 99 L CA 1.960 56.680 54.840 -0.200 0.000 0.752 99 L CB -0.511 41.396 42.059 -0.253 0.000 0.891 99 L HN 0.411 nan 8.230 nan 0.000 0.432 100 R N 0.092 120.551 120.500 -0.069 0.000 2.066 100 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 100 R C 2.372 178.647 176.300 -0.043 0.000 1.131 100 R CA 1.652 57.730 56.100 -0.038 0.000 0.955 100 R CB -0.973 29.313 30.300 -0.024 0.000 0.851 100 R HN 0.581 nan 8.270 nan 0.000 0.432 101 N N 0.915 119.582 118.700 -0.055 0.000 2.443 101 N HA 0.038 4.778 4.740 -0.000 0.000 0.184 101 N C 0.828 176.311 175.510 -0.045 0.000 1.037 101 N CA 1.057 54.080 53.050 -0.046 0.000 0.896 101 N CB -0.084 38.373 38.487 -0.049 0.000 0.959 101 N HN 0.488 nan 8.380 nan 0.000 0.442 102 G N -1.332 107.434 108.800 -0.056 0.000 2.440 102 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.684 102 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.684 102 G C -0.247 174.612 174.900 -0.068 0.000 1.309 102 G CA 0.212 45.280 45.100 -0.053 0.000 0.931 102 G HN 0.120 nan 8.290 nan 0.000 0.612 103 D N -0.205 120.158 120.400 -0.061 0.000 2.204 103 D HA -0.039 4.601 4.640 -0.000 0.000 0.189 103 D C 1.841 178.103 176.300 -0.064 0.000 1.006 103 D CA 3.107 57.067 54.000 -0.065 0.000 0.855 103 D CB -0.240 40.532 40.800 -0.046 0.000 0.946 103 D HN 1.407 nan 8.370 nan 0.000 0.448 104 T N -5.276 109.249 114.554 -0.048 0.000 2.739 104 T HA 0.375 4.725 4.350 -0.000 0.000 0.303 104 T C 0.949 175.630 174.700 -0.032 0.000 1.389 104 T CA -0.069 62.006 62.100 -0.041 0.000 1.001 104 T CB 1.380 70.228 68.868 -0.033 0.000 1.436 104 T HN -0.013 nan 8.240 nan 0.000 0.500 105 S N 0.463 116.147 115.700 -0.027 0.000 2.368 105 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 105 S C 1.710 176.301 174.600 -0.016 0.000 1.029 105 S CA 1.459 59.647 58.200 -0.020 0.000 0.988 105 S CB -1.355 61.835 63.200 -0.016 0.000 0.838 105 S HN 1.327 nan 8.310 nan 0.000 0.462 106 N N -0.294 118.397 118.700 -0.015 0.000 2.171 106 N HA 0.504 5.244 4.740 -0.000 0.000 0.212 106 N C 1.221 176.723 175.510 -0.013 0.000 1.184 106 N CA 0.459 53.502 53.050 -0.012 0.000 0.888 106 N CB -0.051 38.431 38.487 -0.010 0.000 1.038 106 N HN 1.297 nan 8.380 nan 0.000 0.517 107 G N -0.969 107.821 108.800 -0.017 0.000 2.141 107 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 107 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 107 G C 0.956 175.847 174.900 -0.016 0.000 0.982 107 G CA 0.723 45.813 45.100 -0.017 0.000 0.662 107 G HN 0.820 nan 8.290 nan 0.000 0.527 108 V N -0.396 119.509 119.914 -0.015 0.000 2.672 108 V HA 0.125 4.245 4.120 -0.000 0.000 0.242 108 V C 2.315 178.400 176.094 -0.015 0.000 1.059 108 V CA 2.165 64.457 62.300 -0.013 0.000 1.081 108 V CB 0.130 31.947 31.823 -0.011 0.000 0.752 108 V HN 0.278 nan 8.190 nan 0.000 0.472 109 E N 0.409 120.598 120.200 -0.019 0.000 2.358 109 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 109 E C 1.774 178.360 176.600 -0.023 0.000 1.010 109 E CA 1.159 57.546 56.400 -0.020 0.000 0.856 109 E CB -0.119 29.566 29.700 -0.025 0.000 0.795 109 E HN 0.509 nan 8.360 nan 0.000 0.504 110 L N -1.660 119.547 121.223 -0.026 0.000 5.279 110 L HA -0.252 4.088 4.340 -0.000 0.000 0.428 110 L C 1.597 178.442 176.870 -0.042 0.000 0.974 110 L CA 1.578 56.402 54.840 -0.027 0.000 1.338 110 L CB -2.631 39.419 42.059 -0.016 0.000 1.740 110 L HN 0.654 nan 8.230 nan 0.000 0.657 111 G N -0.540 108.226 108.800 -0.056 0.000 2.272 111 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.280 111 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.280 111 G C 0.027 174.870 174.900 -0.094 0.000 1.067 111 G CA 1.034 46.075 45.100 -0.098 0.000 0.902 111 G HN 2.484 nan 8.290 nan 0.000 0.500 112 K N -0.961 119.421 120.400 -0.031 0.000 2.450 112 K HA 0.746 5.066 4.320 -0.000 0.000 0.257 112 K C -0.685 175.949 176.600 0.057 0.000 0.953 112 K CA -0.732 55.573 56.287 0.029 0.000 0.844 112 K CB 2.401 34.924 32.500 0.039 0.000 1.103 112 K HN 0.300 nan 8.250 nan 0.000 0.429 113 S N 2.801 118.582 115.700 0.135 0.000 2.548 113 S HA 0.557 5.027 4.470 -0.000 0.000 0.286 113 S C -1.435 173.227 174.600 0.102 0.000 1.098 113 S CA -0.743 57.524 58.200 0.113 0.000 0.930 113 S CB 0.975 64.253 63.200 0.130 0.000 1.070 113 S HN 0.704 nan 8.310 nan 0.000 0.480 114 N N 1.897 120.627 118.700 0.050 0.000 2.321 114 N HA 0.624 5.364 4.740 -0.000 0.000 0.290 114 N C -1.347 174.173 175.510 0.017 0.000 1.212 114 N CA -0.500 52.576 53.050 0.044 0.000 0.767 114 N CB 1.381 39.877 38.487 0.014 0.000 1.494 114 N HN 0.603 nan 8.380 nan 0.000 0.479 115 I N 0.613 121.206 120.570 0.038 0.000 2.689 115 I HA 0.437 4.607 4.170 -0.000 0.000 0.299 115 I C -0.995 175.148 176.117 0.043 0.000 1.059 115 I CA -1.024 60.298 61.300 0.037 0.000 1.055 115 I CB 2.361 40.398 38.000 0.061 0.000 1.243 115 I HN 0.192 nan 8.210 nan 0.000 0.425 116 L N 6.563 127.799 121.223 0.021 0.000 2.342 116 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 116 L C -1.243 175.655 176.870 0.045 0.000 0.997 116 L CA -0.135 54.723 54.840 0.029 0.000 0.838 116 L CB 1.143 43.181 42.059 -0.036 0.000 1.224 116 L HN 0.457 nan 8.230 nan 0.000 0.416 117 L N 6.509 127.803 121.223 0.119 0.000 2.265 117 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 117 L C -0.487 176.457 176.870 0.125 0.000 1.058 117 L CA -0.147 54.769 54.840 0.127 0.000 0.809 117 L CB 0.958 43.144 42.059 0.210 0.000 1.179 117 L HN 0.566 nan 8.230 nan 0.000 0.429 118 I N 3.463 124.063 120.570 0.050 0.000 2.420 118 I HA 0.591 4.761 4.170 -0.000 0.000 0.282 118 I C 0.300 176.453 176.117 0.060 0.000 1.019 118 I CA -0.229 61.096 61.300 0.042 0.000 1.130 118 I CB 1.607 39.508 38.000 -0.165 0.000 1.262 118 I HN 0.666 nan 8.210 nan 0.000 0.454 119 G N 5.972 114.839 108.800 0.113 0.000 2.646 119 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 119 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 119 G C -3.286 171.674 174.900 0.099 0.000 1.445 119 G CA -1.181 43.970 45.100 0.085 0.000 0.814 119 G HN 0.140 nan 8.290 nan 0.000 0.495 120 P HA 0.181 nan 4.420 nan 0.000 0.271 120 P C 0.719 178.061 177.300 0.069 0.000 1.238 120 P CA -0.016 63.127 63.100 0.071 0.000 0.794 120 P CB 0.234 31.965 31.700 0.052 0.000 0.959 121 T N -2.211 112.381 114.554 0.063 0.000 2.888 121 T HA 0.392 4.742 4.350 -0.000 0.000 0.301 121 T C 0.991 175.720 174.700 0.048 0.000 1.001 121 T CA 0.147 62.283 62.100 0.060 0.000 1.147 121 T CB -0.459 68.440 68.868 0.052 0.000 0.931 121 T HN 0.872 nan 8.240 nan 0.000 0.541 122 G N 2.242 111.071 108.800 0.048 0.000 2.225 122 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 122 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 122 G C 0.644 175.561 174.900 0.028 0.000 1.060 122 G CA 0.407 45.528 45.100 0.034 0.000 0.833 122 G HN 1.524 nan 8.290 nan 0.000 0.498 123 S N -1.995 113.725 115.700 0.034 0.000 2.497 123 S HA 0.492 4.962 4.470 -0.000 0.000 0.218 123 S C 1.906 176.516 174.600 0.017 0.000 1.023 123 S CA 1.176 59.392 58.200 0.027 0.000 0.913 123 S CB 0.845 64.067 63.200 0.037 0.000 0.800 123 S HN 2.228 nan 8.310 nan 0.000 0.505 124 G N 1.320 110.128 108.800 0.013 0.000 2.227 124 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.168 124 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.168 124 G C 0.735 175.614 174.900 -0.035 0.000 1.006 124 G CA 0.112 45.206 45.100 -0.009 0.000 0.684 124 G HN 0.363 nan 8.290 nan 0.000 0.489 125 K N 0.478 120.873 120.400 -0.008 0.000 2.015 125 K HA -0.184 4.136 4.320 -0.000 0.000 0.216 125 K C 2.922 179.379 176.600 -0.239 0.000 1.052 125 K CA 2.503 58.777 56.287 -0.023 0.000 0.937 125 K CB -0.571 32.008 32.500 0.131 0.000 0.719 125 K HN 0.575 nan 8.250 nan 0.000 0.446 126 T N 0.728 115.115 114.554 -0.279 0.000 2.720 126 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 126 T C 1.940 176.432 174.700 -0.346 0.000 1.037 126 T CA 1.257 63.065 62.100 -0.487 0.000 1.144 126 T CB -0.410 68.357 68.868 -0.167 0.000 0.864 126 T HN 0.089 nan 8.240 nan 0.000 0.444 127 L N 0.936 122.040 121.223 -0.198 0.000 2.012 127 L HA 0.137 4.477 4.340 -0.000 0.000 0.210 127 L C 2.510 179.249 176.870 -0.218 0.000 1.073 127 L CA 1.459 56.198 54.840 -0.169 0.000 0.748 127 L CB -0.916 41.098 42.059 -0.075 0.000 0.891 127 L HN 0.329 nan 8.230 nan 0.000 0.431 128 L N -0.784 120.331 121.223 -0.181 0.000 2.012 128 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 128 L C 2.642 179.375 176.870 -0.228 0.000 1.073 128 L CA 1.427 56.172 54.840 -0.159 0.000 0.748 128 L CB -0.865 41.139 42.059 -0.091 0.000 0.891 128 L HN 0.405 nan 8.230 nan 0.000 0.431 129 A N -0.636 122.003 122.820 -0.300 0.000 1.877 129 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 129 A C 2.261 179.442 177.584 -0.671 0.000 1.186 129 A CA 1.857 53.707 52.037 -0.312 0.000 0.620 129 A CB -0.521 18.334 19.000 -0.242 0.000 0.822 129 A HN 0.458 nan 8.150 nan 0.000 0.443 130 E N -0.890 118.771 120.200 -0.897 0.000 2.106 130 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 130 E C 1.950 178.154 176.600 -0.659 0.000 0.984 130 E CA 1.519 57.233 56.400 -1.144 0.000 0.806 130 E CB -0.060 29.206 29.700 -0.724 0.000 0.750 130 E HN 0.601 nan 8.360 nan 0.000 0.458 131 T N 1.389 115.648 114.554 -0.493 0.000 2.777 131 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 131 T C 1.898 176.371 174.700 -0.379 0.000 1.040 131 T CA 0.742 62.549 62.100 -0.489 0.000 1.141 131 T CB -0.159 68.446 68.868 -0.439 0.000 0.868 131 T HN 0.148 nan 8.240 nan 0.000 0.444 132 L N 0.774 121.828 121.223 -0.281 0.000 2.079 132 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 132 L C 3.023 179.787 176.870 -0.177 0.000 1.081 132 L CA 1.300 56.034 54.840 -0.176 0.000 0.752 132 L CB -0.665 41.338 42.059 -0.094 0.000 0.896 132 L HN 0.275 nan 8.230 nan 0.000 0.433 133 A N -0.162 122.523 122.820 -0.226 0.000 1.898 133 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 133 A C 2.448 179.937 177.584 -0.158 0.000 1.181 133 A CA 1.645 53.596 52.037 -0.144 0.000 0.620 133 A CB -0.542 18.381 19.000 -0.128 0.000 0.819 133 A HN 0.338 nan 8.150 nan 0.000 0.442 134 R N -0.154 120.211 120.500 -0.224 0.000 2.081 134 R HA -0.061 4.278 4.340 -0.000 0.000 0.235 134 R C 1.954 178.142 176.300 -0.187 0.000 1.131 134 R CA 1.523 57.506 56.100 -0.196 0.000 0.960 134 R CB -0.437 29.712 30.300 -0.251 0.000 0.856 134 R HN 0.534 nan 8.270 nan 0.000 0.436 135 L N 0.570 121.659 121.223 -0.223 0.000 2.127 135 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 135 L C 1.885 178.634 176.870 -0.203 0.000 1.089 135 L CA 1.076 55.784 54.840 -0.219 0.000 0.757 135 L CB -0.192 41.742 42.059 -0.208 0.000 0.899 135 L HN 0.264 nan 8.230 nan 0.000 0.434 136 L N -0.895 120.209 121.223 -0.199 0.000 2.667 136 L HA 0.108 4.448 4.340 -0.000 0.000 0.232 136 L C 0.166 176.927 176.870 -0.183 0.000 1.138 136 L CA -0.225 54.474 54.840 -0.235 0.000 0.921 136 L CB -0.076 41.758 42.059 -0.375 0.000 1.180 136 L HN 0.143 nan 8.230 nan 0.000 0.487 137 D N 1.044 121.364 120.400 -0.133 0.000 2.735 137 D HA -0.182 4.458 4.640 -0.000 0.000 0.235 137 D C -0.888 175.375 176.300 -0.062 0.000 1.175 137 D CA 0.401 54.349 54.000 -0.087 0.000 0.683 137 D CB -0.611 40.142 40.800 -0.078 0.000 1.008 137 D HN -0.037 nan 8.370 nan 0.000 0.416 138 V N 1.576 121.465 119.914 -0.041 0.000 2.709 138 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 138 V C -1.900 174.232 176.094 0.063 0.000 1.062 138 V CA -1.625 60.686 62.300 0.018 0.000 0.901 138 V CB 2.274 34.129 31.823 0.054 0.000 1.003 138 V HN 0.104 nan 8.190 nan 0.000 0.425 139 P HA 0.085 nan 4.420 nan 0.000 0.262 139 P C -1.200 176.187 177.300 0.145 0.000 1.182 139 P CA 0.452 63.597 63.100 0.076 0.000 0.761 139 P CB 0.036 31.756 31.700 0.034 0.000 0.795 140 F N 2.601 122.544 119.950 -0.011 0.000 2.556 140 F HA 0.605 5.132 4.527 -0.000 0.000 0.314 140 F C -0.594 175.212 175.800 0.010 0.000 1.106 140 F CA -0.281 57.715 58.000 -0.007 0.000 0.911 140 F CB 2.026 41.016 39.000 -0.017 0.000 1.190 140 F HN 0.195 nan 8.300 nan 0.000 0.448 141 T N 6.900 120.945 114.554 -0.849 0.000 2.906 141 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 141 T C -1.370 172.835 174.700 -0.825 0.000 1.061 141 T CA -0.703 61.024 62.100 -0.623 0.000 1.000 141 T CB 1.331 70.044 68.868 -0.259 0.000 1.103 141 T HN 0.837 nan 8.240 nan 0.000 0.486 142 M N 3.187 122.557 119.600 -0.383 0.000 2.528 142 M HA 0.797 5.277 4.480 -0.000 0.000 0.321 142 M C -1.362 174.922 176.300 -0.027 0.000 1.153 142 M CA -0.616 54.605 55.300 -0.132 0.000 0.951 142 M CB 1.661 34.316 32.600 0.091 0.000 1.705 142 M HN 0.828 nan 8.290 nan 0.000 0.451 143 A N 2.264 125.093 122.820 0.016 0.000 2.587 143 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 143 A C -2.011 175.576 177.584 0.005 0.000 1.087 143 A CA -0.656 51.388 52.037 0.013 0.000 0.692 143 A CB 1.737 20.745 19.000 0.012 0.000 1.291 143 A HN 0.724 nan 8.150 nan 0.000 0.407 144 D N 0.849 121.252 120.400 0.005 0.000 2.308 144 D HA 0.585 5.225 4.640 -0.000 0.000 0.242 144 D C 1.038 177.322 176.300 -0.026 0.000 1.059 144 D CA 0.312 54.306 54.000 -0.009 0.000 0.830 144 D CB 1.971 42.777 40.800 0.011 0.000 1.161 144 D HN 0.550 nan 8.370 nan 0.000 0.494 145 A N 2.937 125.727 122.820 -0.050 0.000 1.940 145 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 145 A C 1.952 179.504 177.584 -0.053 0.000 1.176 145 A CA 1.773 53.772 52.037 -0.063 0.000 0.631 145 A CB -0.453 18.494 19.000 -0.089 0.000 0.814 145 A HN 0.644 nan 8.150 nan 0.000 0.446 146 T N 0.001 114.530 114.554 -0.043 0.000 2.821 146 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 146 T C 2.206 176.890 174.700 -0.026 0.000 1.046 146 T CA 2.095 64.174 62.100 -0.035 0.000 1.139 146 T CB -0.613 68.239 68.868 -0.027 0.000 0.871 146 T HN 0.852 nan 8.240 nan 0.000 0.454 147 T N 1.618 116.161 114.554 -0.018 0.000 2.821 147 T HA 0.009 4.359 4.350 -0.000 0.000 0.267 147 T C 2.041 176.733 174.700 -0.013 0.000 1.046 147 T CA 0.846 62.938 62.100 -0.013 0.000 1.139 147 T CB -0.745 68.120 68.868 -0.005 0.000 0.871 147 T HN 0.355 nan 8.240 nan 0.000 0.454 148 L N 0.978 122.192 121.223 -0.015 0.000 2.027 148 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 148 L C 2.159 179.015 176.870 -0.023 0.000 1.074 148 L CA 0.835 55.667 54.840 -0.013 0.000 0.745 148 L CB -1.591 40.456 42.059 -0.020 0.000 0.898 148 L HN 0.261 nan 8.230 nan 0.000 0.433 149 T N 0.238 114.769 114.554 -0.039 0.000 2.946 149 T HA 0.167 4.517 4.350 -0.000 0.000 0.312 149 T C 0.969 175.651 174.700 -0.030 0.000 1.066 149 T CA 1.294 63.368 62.100 -0.044 0.000 1.138 149 T CB 0.373 69.209 68.868 -0.053 0.000 1.014 149 T HN 0.610 nan 8.240 nan 0.000 0.544 150 E N -0.951 119.231 120.200 -0.029 0.000 3.927 150 E HA -0.088 4.262 4.350 -0.000 0.000 0.330 150 E C 0.073 176.667 176.600 -0.010 0.000 0.751 150 E CA 1.477 57.865 56.400 -0.021 0.000 1.254 150 E CB -2.112 27.575 29.700 -0.023 0.000 1.643 150 E HN 1.568 nan 8.360 nan 0.000 0.430 151 A N -1.188 121.631 122.820 -0.001 0.000 2.350 151 A HA 0.878 5.198 4.320 -0.000 0.000 0.324 151 A C 1.571 179.176 177.584 0.035 0.000 1.118 151 A CA 0.671 52.722 52.037 0.022 0.000 0.783 151 A CB 1.570 20.591 19.000 0.035 0.000 1.236 151 A HN 1.208 nan 8.150 nan 0.000 0.457 152 G N -0.489 108.342 108.800 0.052 0.000 2.437 152 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.212 152 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.212 152 G C 1.250 176.190 174.900 0.065 0.000 1.174 152 G CA 1.052 46.178 45.100 0.043 0.000 0.811 152 G HN 0.828 nan 8.290 nan 0.000 0.537 153 Y N 0.721 121.005 120.300 -0.027 0.000 2.298 153 Y HA -0.107 4.443 4.550 -0.000 0.000 0.287 153 Y C 2.570 178.449 175.900 -0.036 0.000 1.164 153 Y CA 1.237 59.318 58.100 -0.031 0.000 1.229 153 Y CB 0.119 38.562 38.460 -0.030 0.000 0.977 153 Y HN 0.072 nan 8.280 nan 0.000 0.538 154 V N -0.073 119.963 119.914 0.203 0.000 2.970 154 V HA -0.082 4.038 4.120 -0.000 0.000 0.260 154 V C 2.136 178.252 176.094 0.036 0.000 1.100 154 V CA 1.769 64.149 62.300 0.133 0.000 1.122 154 V CB -0.839 31.024 31.823 0.068 0.000 0.721 154 V HN 0.590 nan 8.190 nan 0.000 0.483 155 G N -0.597 108.205 108.800 0.003 0.000 2.394 155 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 155 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 155 G C 1.515 176.378 174.900 -0.062 0.000 1.165 155 G CA 1.044 46.128 45.100 -0.025 0.000 0.784 155 G HN 0.637 nan 8.290 nan 0.000 0.535 156 E N 1.326 121.447 120.200 -0.132 0.000 2.268 156 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 156 E C 1.946 178.395 176.600 -0.253 0.000 0.995 156 E CA 1.682 57.931 56.400 -0.251 0.000 0.836 156 E CB -0.523 28.911 29.700 -0.444 0.000 0.763 156 E HN 0.646 nan 8.360 nan 0.000 0.491 157 D N -0.638 119.693 120.400 -0.115 0.000 2.350 157 D HA 0.007 4.647 4.640 -0.000 0.000 0.213 157 D C 1.653 177.949 176.300 -0.008 0.000 1.031 157 D CA 0.671 54.665 54.000 -0.010 0.000 0.861 157 D CB 0.133 41.049 40.800 0.194 0.000 0.926 157 D HN 0.259 nan 8.370 nan 0.000 0.520 158 V N 1.733 121.641 119.914 -0.010 0.000 2.407 158 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 158 V C 2.529 178.649 176.094 0.043 0.000 1.055 158 V CA 2.184 64.496 62.300 0.020 0.000 1.049 158 V CB -0.706 31.128 31.823 0.018 0.000 0.662 158 V HN 0.481 nan 8.190 nan 0.000 0.455 159 E N 0.782 120.980 120.200 -0.004 0.000 2.333 159 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 159 E C 1.862 178.399 176.600 -0.106 0.000 1.007 159 E CA 1.474 57.872 56.400 -0.004 0.000 0.845 159 E CB -0.487 29.050 29.700 -0.272 0.000 0.766 159 E HN 0.621 nan 8.360 nan 0.000 0.507 160 N N 1.579 120.220 118.700 -0.098 0.000 2.309 160 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 160 N C 1.686 177.206 175.510 0.017 0.000 1.018 160 N CA 1.030 54.045 53.050 -0.058 0.000 0.876 160 N CB -0.196 38.276 38.487 -0.024 0.000 0.972 160 N HN 0.330 nan 8.380 nan 0.000 0.434 161 I N 0.650 121.249 120.570 0.048 0.000 2.118 161 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 161 I C 2.746 178.919 176.117 0.093 0.000 1.070 161 I CA 1.717 63.057 61.300 0.066 0.000 1.327 161 I CB -0.748 37.312 38.000 0.099 0.000 1.034 161 I HN 0.172 nan 8.210 nan 0.000 0.405 162 I N -0.243 120.431 120.570 0.175 0.000 2.493 162 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 162 I C 2.409 178.686 176.117 0.266 0.000 1.160 162 I CA 2.046 63.493 61.300 0.244 0.000 1.445 162 I CB -1.159 37.111 38.000 0.451 0.000 1.086 162 I HN 0.295 nan 8.210 nan 0.000 0.433 163 Q N 0.941 120.869 119.800 0.213 0.000 2.444 163 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 163 Q C 1.910 177.959 176.000 0.081 0.000 0.948 163 Q CA 1.469 57.354 55.803 0.136 0.000 0.946 163 Q CB -0.403 28.325 28.738 -0.017 0.000 1.027 163 Q HN 0.750 nan 8.270 nan 0.000 0.513 164 K N -1.358 119.081 120.400 0.065 0.000 2.313 164 K HA 0.350 4.670 4.320 -0.000 0.000 0.197 164 K C 1.917 178.531 176.600 0.024 0.000 1.061 164 K CA 0.876 57.184 56.287 0.035 0.000 0.980 164 K CB -1.120 31.390 32.500 0.016 0.000 0.888 164 K HN 0.252 nan 8.250 nan 0.000 0.502 165 L N 0.807 122.046 121.223 0.026 0.000 2.095 165 L HA 0.291 4.631 4.340 -0.000 0.000 0.204 165 L C 2.747 179.634 176.870 0.030 0.000 1.080 165 L CA 1.863 56.704 54.840 0.002 0.000 0.759 165 L CB -1.434 40.614 42.059 -0.019 0.000 0.914 165 L HN 0.631 nan 8.230 nan 0.000 0.439 166 L N -2.027 119.237 121.223 0.069 0.000 2.456 166 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 166 L C 2.177 179.103 176.870 0.094 0.000 1.148 166 L CA 1.720 56.612 54.840 0.087 0.000 0.825 166 L CB -1.294 40.846 42.059 0.135 0.000 0.937 166 L HN 0.588 nan 8.230 nan 0.000 0.450 167 Q N 0.447 120.295 119.800 0.079 0.000 2.163 167 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 167 Q C 2.017 178.045 176.000 0.046 0.000 0.954 167 Q CA 1.238 57.087 55.803 0.076 0.000 0.851 167 Q CB -0.015 28.761 28.738 0.063 0.000 0.928 167 Q HN 0.628 nan 8.270 nan 0.000 0.459 168 K N 0.178 120.595 120.400 0.029 0.000 2.243 168 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 168 K C 2.227 178.826 176.600 -0.001 0.000 1.051 168 K CA 1.126 57.423 56.287 0.017 0.000 0.970 168 K CB 0.081 32.592 32.500 0.018 0.000 0.755 168 K HN 0.342 nan 8.250 nan 0.000 0.465 169 C N -0.185 119.109 119.300 -0.010 0.000 2.618 169 C HA 0.257 4.717 4.460 -0.000 0.000 0.264 169 C C 0.741 175.665 174.990 -0.110 0.000 1.334 169 C CA 0.097 59.091 59.018 -0.040 0.000 1.731 169 C CB -1.236 26.489 27.740 -0.025 0.000 1.852 169 C HN 0.571 nan 8.230 nan 0.000 0.566 170 D N -0.147 120.194 120.400 -0.099 0.000 2.760 170 D HA -0.235 4.405 4.640 -0.000 0.000 0.244 170 D C 0.451 176.390 176.300 -0.601 0.000 1.123 170 D CA 0.846 54.699 54.000 -0.246 0.000 0.719 170 D CB -2.753 37.851 40.800 -0.327 0.000 1.045 170 D HN 2.183 nan 8.370 nan 0.000 0.426 171 Y N -3.630 116.683 120.300 0.022 0.000 4.396 171 Y HA -0.314 4.236 4.550 -0.000 0.000 0.216 171 Y C 0.931 176.837 175.900 0.010 0.000 1.080 171 Y CA 1.519 59.630 58.100 0.018 0.000 1.811 171 Y CB -2.041 36.431 38.460 0.021 0.000 1.591 171 Y HN 0.564 nan 8.280 nan 0.000 0.626 172 D N -0.072 120.226 120.400 -0.171 0.000 2.219 172 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 172 D C 1.892 178.188 176.300 -0.006 0.000 0.970 172 D CA 1.927 55.861 54.000 -0.110 0.000 0.851 172 D CB 0.100 40.817 40.800 -0.138 0.000 0.943 172 D HN 0.467 nan 8.370 nan 0.000 0.488 173 V N -0.282 119.635 119.914 0.006 0.000 0.481 173 V HA -0.508 3.612 4.120 -0.000 0.000 0.092 173 V C 2.223 178.314 176.094 -0.004 0.000 2.400 173 V CA 2.673 64.978 62.300 0.008 0.000 3.646 173 V CB -1.556 30.278 31.823 0.019 0.000 0.927 173 V HN 0.595 nan 8.190 nan 0.000 0.973 174 Q N 0.839 120.637 119.800 -0.003 0.000 2.224 174 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 174 Q C 1.924 177.925 176.000 0.003 0.000 0.970 174 Q CA 2.443 58.244 55.803 -0.002 0.000 0.865 174 Q CB -0.302 28.435 28.738 -0.002 0.000 0.922 174 Q HN 0.815 nan 8.270 nan 0.000 0.445 175 K N 1.106 121.502 120.400 -0.007 0.000 2.186 175 K HA 0.292 4.612 4.320 -0.000 0.000 0.202 175 K C 2.123 178.728 176.600 0.008 0.000 1.052 175 K CA 0.915 57.202 56.287 -0.000 0.000 0.965 175 K CB -0.687 31.797 32.500 -0.026 0.000 0.746 175 K HN 0.426 nan 8.250 nan 0.000 0.457 176 A N 2.133 124.950 122.820 -0.004 0.000 1.933 176 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 176 A C 2.379 179.957 177.584 -0.010 0.000 1.175 176 A CA 1.933 53.966 52.037 -0.007 0.000 0.628 176 A CB -0.420 18.576 19.000 -0.007 0.000 0.814 176 A HN 0.777 nan 8.150 nan 0.000 0.444 177 Q N -0.666 119.132 119.800 -0.004 0.000 2.224 177 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 177 Q C 1.826 177.837 176.000 0.019 0.000 0.970 177 Q CA 1.282 57.081 55.803 -0.006 0.000 0.865 177 Q CB -0.292 28.440 28.738 -0.010 0.000 0.922 177 Q HN 0.634 nan 8.270 nan 0.000 0.445 178 R N 1.044 121.581 120.500 0.061 0.000 2.240 178 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 178 R C 1.083 177.493 176.300 0.183 0.000 1.011 178 R CA 0.337 56.535 56.100 0.164 0.000 1.007 178 R CB -0.002 30.428 30.300 0.217 0.000 0.911 178 R HN 0.281 nan 8.270 nan 0.000 0.468 179 G N 1.196 110.041 108.800 0.076 0.000 2.732 179 G HA2 0.228 4.188 3.960 -0.000 0.000 0.244 179 G HA3 0.228 4.188 3.960 -0.000 0.000 0.244 179 G C -0.194 174.705 174.900 -0.002 0.000 1.226 179 G CA -0.315 44.816 45.100 0.051 0.000 0.860 179 G HN 0.051 nan 8.290 nan 0.000 0.583 180 I N -0.286 120.305 120.570 0.035 0.000 2.465 180 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 180 I C -0.619 175.453 176.117 -0.076 0.000 1.014 180 I CA -0.865 60.441 61.300 0.011 0.000 1.093 180 I CB 2.347 40.472 38.000 0.209 0.000 1.267 180 I HN 0.064 nan 8.210 nan 0.000 0.431 181 V N 5.853 125.638 119.914 -0.214 0.000 2.495 181 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 181 V C -1.170 174.947 176.094 0.039 0.000 1.031 181 V CA -0.741 61.418 62.300 -0.236 0.000 0.871 181 V CB 1.889 33.496 31.823 -0.359 0.000 0.988 181 V HN 0.520 nan 8.190 nan 0.000 0.432 182 Y N 5.962 126.201 120.300 -0.102 0.000 2.334 182 Y HA 0.627 5.177 4.550 0.000 0.000 0.336 182 Y C -0.453 175.504 175.900 0.094 0.000 0.960 182 Y CA -1.118 57.044 58.100 0.102 0.000 1.164 182 Y CB 1.052 39.676 38.460 0.274 0.000 1.155 182 Y HN 0.447 nan 8.280 nan 0.000 0.478 183 I N 5.825 126.154 120.570 -0.402 0.000 2.321 183 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 183 I C -0.220 175.521 176.117 -0.627 0.000 0.998 183 I CA -0.537 60.564 61.300 -0.331 0.000 1.227 183 I CB 1.024 38.974 38.000 -0.085 0.000 1.368 183 I HN 0.618 nan 8.210 nan 0.000 0.466 184 D N 4.657 124.830 120.400 -0.379 0.000 2.217 184 D HA 0.282 4.922 4.640 -0.000 0.000 0.248 184 D C -0.024 176.218 176.300 -0.097 0.000 1.008 184 D CA 0.090 53.958 54.000 -0.220 0.000 0.914 184 D CB 1.186 42.018 40.800 0.052 0.000 1.182 184 D HN 0.475 nan 8.370 nan 0.000 0.451 185 Q N 1.269 121.037 119.800 -0.053 0.000 2.478 185 Q HA -0.182 4.158 4.340 -0.000 0.000 0.286 185 Q C 0.890 176.823 176.000 -0.112 0.000 1.299 185 Q CA 0.098 55.860 55.803 -0.069 0.000 0.826 185 Q CB -1.066 27.649 28.738 -0.039 0.000 1.199 185 Q HN 0.634 nan 8.270 nan 0.000 0.451 186 I N 0.408 120.908 120.570 -0.116 0.000 2.546 186 I HA -0.192 3.978 4.170 -0.000 0.000 0.255 186 I C 2.173 178.165 176.117 -0.208 0.000 1.163 186 I CA 1.463 62.698 61.300 -0.109 0.000 1.457 186 I CB -0.345 37.673 38.000 0.030 0.000 1.092 186 I HN 0.440 nan 8.210 nan 0.000 0.434 187 D N 1.279 121.394 120.400 -0.475 0.000 2.219 187 D HA -0.204 4.436 4.640 -0.000 0.000 0.205 187 D C 1.679 177.877 176.300 -0.169 0.000 0.970 187 D CA 0.988 54.536 54.000 -0.754 0.000 0.851 187 D CB -0.270 39.553 40.800 -1.629 0.000 0.943 187 D HN 0.189 nan 8.370 nan 0.000 0.488 188 K N 0.982 121.297 120.400 -0.141 0.000 2.155 188 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 188 K C 2.416 178.987 176.600 -0.049 0.000 1.052 188 K CA 0.572 56.822 56.287 -0.061 0.000 0.948 188 K CB -0.388 32.077 32.500 -0.059 0.000 0.728 188 K HN 0.519 nan 8.250 nan 0.000 0.448 189 I N -1.058 119.469 120.570 -0.071 0.000 2.493 189 I HA -0.069 4.101 4.170 -0.000 0.000 0.254 189 I C 1.065 177.151 176.117 -0.051 0.000 1.160 189 I CA 0.396 61.651 61.300 -0.075 0.000 1.445 189 I CB -0.184 37.744 38.000 -0.120 0.000 1.086 189 I HN -0.144 nan 8.210 nan 0.000 0.433 190 S N 1.637 117.334 115.700 -0.005 0.000 2.537 190 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 190 S C 0.571 175.166 174.600 -0.007 0.000 1.272 190 S CA -0.135 58.092 58.200 0.045 0.000 1.050 190 S CB 0.796 64.124 63.200 0.214 0.000 0.961 190 S HN 0.619 nan 8.310 nan 0.000 0.496 206 G N 1.138 109.901 108.800 -0.062 0.000 2.421 206 G HA2 0.061 4.021 3.960 -0.000 0.000 0.217 206 G HA3 0.061 4.021 3.960 -0.000 0.000 0.217 206 G C 1.987 176.844 174.900 -0.070 0.000 1.143 206 G CA 2.885 47.954 45.100 -0.052 0.000 0.784 206 G HN 1.247 nan 8.290 nan 0.000 0.541 207 V N -1.387 118.471 119.914 -0.092 0.000 2.515 207 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 207 V C 2.395 178.382 176.094 -0.179 0.000 1.058 207 V CA 2.154 64.387 62.300 -0.113 0.000 1.064 207 V CB -0.732 31.023 31.823 -0.114 0.000 0.675 207 V HN 0.429 nan 8.190 nan 0.000 0.461 208 Q N 0.329 119.978 119.800 -0.252 0.000 2.084 208 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 208 Q C 2.442 178.325 176.000 -0.196 0.000 0.978 208 Q CA 2.190 57.733 55.803 -0.433 0.000 0.844 208 Q CB -0.378 28.058 28.738 -0.504 0.000 0.898 208 Q HN 0.743 nan 8.270 nan 0.000 0.426 209 Q N 0.369 120.112 119.800 -0.095 0.000 2.152 209 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 209 Q C 2.152 178.135 176.000 -0.028 0.000 0.985 209 Q CA 1.352 57.139 55.803 -0.028 0.000 0.863 209 Q CB -0.320 28.406 28.738 -0.020 0.000 0.904 209 Q HN 0.406 nan 8.270 nan 0.000 0.422 210 A N 0.928 123.717 122.820 -0.052 0.000 1.940 210 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 210 A C 2.470 180.031 177.584 -0.038 0.000 1.176 210 A CA 1.847 53.861 52.037 -0.038 0.000 0.631 210 A CB -1.233 17.741 19.000 -0.044 0.000 0.814 210 A HN 0.383 nan 8.150 nan 0.000 0.446 211 L N -0.802 120.383 121.223 -0.063 0.000 2.109 211 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 211 L C 2.599 179.426 176.870 -0.071 0.000 1.086 211 L CA 1.945 56.737 54.840 -0.080 0.000 0.760 211 L CB -1.715 40.334 42.059 -0.016 0.000 0.910 211 L HN 0.525 nan 8.230 nan 0.000 0.437 212 L N 0.199 121.438 121.223 0.028 0.000 1.994 212 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 212 L C 2.945 179.810 176.870 -0.008 0.000 1.071 212 L CA 2.169 57.025 54.840 0.027 0.000 0.745 212 L CB -0.909 41.192 42.059 0.070 0.000 0.892 212 L HN 0.709 nan 8.230 nan 0.000 0.431 213 K N 0.721 121.122 120.400 0.001 0.000 2.103 213 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 213 K C 2.186 178.798 176.600 0.020 0.000 1.048 213 K CA 1.628 57.922 56.287 0.012 0.000 0.930 213 K CB -0.495 32.015 32.500 0.016 0.000 0.716 213 K HN 0.136 nan 8.250 nan 0.000 0.444 214 L N 2.071 123.296 121.223 0.003 0.000 1.994 214 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 214 L C 2.331 179.238 176.870 0.061 0.000 1.071 214 L CA 1.513 56.377 54.840 0.039 0.000 0.745 214 L CB -0.307 41.748 42.059 -0.006 0.000 0.892 214 L HN 0.236 nan 8.230 nan 0.000 0.431 215 I N -0.020 120.498 120.570 -0.086 0.000 2.335 215 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 215 I C 1.277 177.455 176.117 0.102 0.000 1.129 215 I CA 0.886 62.190 61.300 0.006 0.000 1.402 215 I CB -0.919 37.004 38.000 -0.128 0.000 1.069 215 I HN 0.433 nan 8.210 nan 0.000 0.424 216 E N 1.349 121.580 120.200 0.052 0.000 2.191 216 E HA 0.636 4.986 4.350 -0.000 0.000 0.278 216 E C -0.018 176.606 176.600 0.041 0.000 0.972 216 E CA -0.138 56.288 56.400 0.043 0.000 0.804 216 E CB 1.404 31.118 29.700 0.022 0.000 1.110 216 E HN 0.328 nan 8.360 nan 0.000 0.394 217 G N 0.345 109.162 108.800 0.028 0.000 2.740 217 G HA2 0.538 4.498 3.960 -0.000 0.000 0.296 217 G HA3 0.538 4.498 3.960 -0.000 0.000 0.296 217 G C -0.604 174.295 174.900 -0.001 0.000 1.439 217 G CA 0.191 45.297 45.100 0.009 0.000 1.066 217 G HN 0.692 nan 8.290 nan 0.000 0.527 218 T N -0.249 114.300 114.554 -0.007 0.000 2.887 218 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 218 T C -1.115 173.576 174.700 -0.015 0.000 1.021 218 T CA -0.606 61.488 62.100 -0.009 0.000 1.000 218 T CB 1.786 70.651 68.868 -0.005 0.000 1.034 218 T HN 1.100 nan 8.240 nan 0.000 0.467 219 V N 4.699 124.604 119.914 -0.015 0.000 2.483 219 V HA 0.766 4.886 4.120 -0.000 0.000 0.297 219 V C 0.697 176.784 176.094 -0.012 0.000 1.027 219 V CA 0.017 62.308 62.300 -0.016 0.000 0.855 219 V CB 1.062 32.873 31.823 -0.019 0.000 0.995 219 V HN 1.116 nan 8.190 nan 0.000 0.424 220 A N 5.863 128.676 122.820 -0.011 0.000 2.072 220 A HA 0.684 5.004 4.320 -0.000 0.000 0.216 220 A C 1.409 178.988 177.584 -0.008 0.000 1.156 220 A CA 1.091 53.123 52.037 -0.008 0.000 0.701 220 A CB -0.518 18.478 19.000 -0.006 0.000 0.816 220 A HN 2.610 nan 8.150 nan 0.000 0.458 236 L N 1.449 122.081 121.223 -0.986 0.000 2.262 236 L HA 0.608 4.948 4.340 -0.000 0.000 0.288 236 L C 1.162 177.835 176.870 -0.329 0.000 1.035 236 L CA -0.490 53.866 54.840 -0.807 0.000 0.820 236 L CB 1.697 43.182 42.059 -0.957 0.000 1.204 236 L HN 0.423 nan 8.230 nan 0.000 0.424 237 Q N 2.886 122.571 119.800 -0.193 0.000 2.137 237 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 237 Q C 0.325 176.274 176.000 -0.085 0.000 0.960 237 Q CA 0.738 56.481 55.803 -0.099 0.000 0.847 237 Q CB 0.612 29.324 28.738 -0.044 0.000 0.915 237 Q HN 0.667 nan 8.270 nan 0.000 0.448 238 V N 2.655 122.514 119.914 -0.092 0.000 2.472 238 V HA 0.156 4.276 4.120 -0.000 0.000 0.290 238 V C -0.948 175.104 176.094 -0.071 0.000 1.037 238 V CA -0.948 61.313 62.300 -0.064 0.000 0.908 238 V CB 1.417 33.214 31.823 -0.043 0.000 0.985 238 V HN 0.494 nan 8.190 nan 0.000 0.454 239 D N 3.777 124.150 120.400 -0.045 0.000 2.423 239 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 239 D C 0.781 177.080 176.300 -0.003 0.000 1.142 239 D CA 0.246 54.230 54.000 -0.026 0.000 0.884 239 D CB 1.260 42.052 40.800 -0.014 0.000 1.199 239 D HN 0.535 nan 8.370 nan 0.000 0.438 240 T N 0.761 115.335 114.554 0.035 0.000 3.067 240 T HA -0.047 4.303 4.350 -0.000 0.000 0.261 240 T C 1.827 176.606 174.700 0.132 0.000 1.110 240 T CA 0.407 62.565 62.100 0.097 0.000 1.113 240 T CB -0.098 68.886 68.868 0.194 0.000 0.917 240 T HN 0.395 nan 8.240 nan 0.000 0.499 241 S N 1.501 117.255 115.700 0.090 0.000 2.419 241 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 241 S C 1.944 176.585 174.600 0.070 0.000 1.019 241 S CA 1.113 59.365 58.200 0.086 0.000 0.982 241 S CB -0.149 63.074 63.200 0.039 0.000 0.789 241 S HN 0.551 nan 8.310 nan 0.000 0.490 242 K N 1.317 121.735 120.400 0.031 0.000 2.186 242 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 242 K C 0.897 177.534 176.600 0.062 0.000 1.052 242 K CA 0.211 56.494 56.287 -0.005 0.000 0.965 242 K CB -0.177 32.300 32.500 -0.039 0.000 0.746 242 K HN 0.538 nan 8.250 nan 0.000 0.457 243 I N 0.685 121.264 120.570 0.017 0.000 2.836 243 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 243 I C -0.354 175.668 176.117 -0.159 0.000 1.174 243 I CA -0.823 60.421 61.300 -0.093 0.000 1.405 243 I CB 0.592 38.449 38.000 -0.238 0.000 1.385 243 I HN -0.069 nan 8.210 nan 0.000 0.594 244 L N 6.835 127.840 121.223 -0.364 0.000 2.276 244 L HA 0.480 4.820 4.340 -0.000 0.000 0.286 244 L C -1.316 175.342 176.870 -0.353 0.000 1.061 244 L CA 0.224 54.770 54.840 -0.490 0.000 0.807 244 L CB 0.388 41.973 42.059 -0.790 0.000 1.177 244 L HN 0.521 nan 8.230 nan 0.000 0.429 245 F N 6.059 125.965 119.950 -0.075 0.000 2.411 245 F HA 0.529 5.056 4.527 0.000 0.000 0.352 245 F C 0.103 175.913 175.800 0.017 0.000 1.123 245 F CA -0.376 57.619 58.000 -0.009 0.000 1.044 245 F CB 1.170 40.167 39.000 -0.005 0.000 1.135 245 F HN 0.304 nan 8.300 nan 0.000 0.461 246 I N 3.709 124.441 120.570 0.269 0.000 2.406 246 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 246 I C -1.086 175.160 176.117 0.216 0.000 0.999 246 I CA -0.561 60.901 61.300 0.271 0.000 1.124 246 I CB 1.571 39.791 38.000 0.367 0.000 1.289 246 I HN 0.472 nan 8.210 nan 0.000 0.441 247 C N 4.844 124.226 119.300 0.137 0.000 2.301 247 C HA 0.700 5.160 4.460 -0.000 0.000 0.323 247 C C 0.745 175.777 174.990 0.069 0.000 1.265 247 C CA -0.678 58.350 59.018 0.016 0.000 1.503 247 C CB 0.429 28.240 27.740 0.119 0.000 2.195 247 C HN 0.934 nan 8.230 nan 0.000 0.477 248 G N 1.687 110.436 108.800 -0.085 0.000 2.389 248 G HA2 0.775 4.735 3.960 -0.000 0.000 0.328 248 G HA3 0.775 4.735 3.960 -0.000 0.000 0.328 248 G C -0.358 174.622 174.900 0.135 0.000 1.133 248 G CA -0.324 44.888 45.100 0.187 0.000 0.891 248 G HN 1.171 nan 8.290 nan 0.000 0.485 249 G N -1.249 107.686 108.800 0.225 0.000 2.703 249 G HA2 0.627 4.587 3.960 -0.000 0.000 0.294 249 G HA3 0.627 4.587 3.960 -0.000 0.000 0.294 249 G C 0.289 175.321 174.900 0.220 0.000 1.451 249 G CA 0.443 45.619 45.100 0.126 0.000 0.869 249 G HN 1.105 nan 8.290 nan 0.000 0.516 250 A N 0.407 123.274 122.820 0.079 0.000 1.975 250 A HA 0.500 4.820 4.320 -0.000 0.000 0.215 250 A C 0.976 178.693 177.584 0.221 0.000 1.170 250 A CA 0.617 52.733 52.037 0.132 0.000 0.656 250 A CB -0.626 18.420 19.000 0.077 0.000 0.821 250 A HN 1.438 nan 8.150 nan 0.000 0.449 251 F N -1.518 118.420 119.950 -0.019 0.000 2.773 251 F HA -0.289 4.237 4.527 -0.000 0.000 0.251 251 F C 1.578 177.459 175.800 0.134 0.000 1.020 251 F CA 0.143 58.093 58.000 -0.083 0.000 0.924 251 F CB -1.588 37.207 39.000 -0.342 0.000 0.919 251 F HN 0.308 nan 8.300 nan 0.000 0.846 252 A N 0.733 123.730 122.820 0.295 0.000 1.972 252 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 252 A C 2.381 180.124 177.584 0.265 0.000 1.169 252 A CA 1.774 53.946 52.037 0.224 0.000 0.635 252 A CB -0.681 18.405 19.000 0.144 0.000 0.810 252 A HN 0.796 nan 8.150 nan 0.000 0.446 253 G N -0.886 108.156 108.800 0.403 0.000 2.603 253 G HA2 0.111 4.071 3.960 -0.000 0.000 0.214 253 G HA3 0.111 4.071 3.960 -0.000 0.000 0.214 253 G C 1.336 176.498 174.900 0.436 0.000 1.140 253 G CA 0.736 46.019 45.100 0.304 0.000 0.800 253 G HN 0.441 nan 8.290 nan 0.000 0.533 254 L N 2.181 123.831 121.223 0.711 0.000 2.079 254 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 254 L C 2.318 179.328 176.870 0.232 0.000 1.081 254 L CA 2.558 57.701 54.840 0.505 0.000 0.752 254 L CB -0.512 41.681 42.059 0.224 0.000 0.896 254 L HN 0.355 nan 8.230 nan 0.000 0.433 255 D N -0.432 120.073 120.400 0.175 0.000 2.221 255 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 255 D C 2.033 178.355 176.300 0.037 0.000 0.982 255 D CA 2.036 56.085 54.000 0.081 0.000 0.857 255 D CB -0.568 40.273 40.800 0.068 0.000 0.934 255 D HN 0.436 nan 8.370 nan 0.000 0.475 256 K N 1.128 121.570 120.400 0.070 0.000 2.007 256 K HA 0.115 4.435 4.320 -0.000 0.000 0.206 256 K C 2.391 178.965 176.600 -0.043 0.000 1.047 256 K CA 1.129 57.401 56.287 -0.026 0.000 0.937 256 K CB -1.318 31.257 32.500 0.126 0.000 0.718 256 K HN 0.141 nan 8.250 nan 0.000 0.438 257 V N 1.153 121.203 119.914 0.228 0.000 2.568 257 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 257 V C 2.193 178.383 176.094 0.159 0.000 1.072 257 V CA 1.559 64.048 62.300 0.316 0.000 1.084 257 V CB -0.459 31.522 31.823 0.263 0.000 0.676 257 V HN 0.542 nan 8.190 nan 0.000 0.469 258 I N 0.123 120.738 120.570 0.076 0.000 2.202 258 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 258 I C 2.732 178.840 176.117 -0.014 0.000 1.091 258 I CA 2.192 63.509 61.300 0.028 0.000 1.368 258 I CB -1.577 36.427 38.000 0.007 0.000 1.058 258 I HN 0.456 nan 8.210 nan 0.000 0.410 259 S N -0.134 115.507 115.700 -0.098 0.000 2.399 259 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 259 S C 2.014 176.533 174.600 -0.136 0.000 1.022 259 S CA 1.055 59.165 58.200 -0.150 0.000 0.983 259 S CB -0.347 62.714 63.200 -0.232 0.000 0.803 259 S HN 0.423 nan 8.310 nan 0.000 0.480 260 H N 0.647 119.734 119.070 0.029 0.000 2.389 260 H HA 0.034 4.590 4.556 0.000 0.000 0.299 260 H C 2.766 178.107 175.328 0.021 0.000 1.081 260 H CA 1.658 57.721 56.048 0.024 0.000 1.345 260 H CB -0.493 29.285 29.762 0.027 0.000 1.393 260 H HN 0.555 nan 8.280 nan 0.000 0.520 261 R N 1.337 121.915 120.500 0.130 0.000 2.093 261 R HA 0.074 4.414 4.340 -0.000 0.000 0.224 261 R C 2.254 178.581 176.300 0.046 0.000 1.101 261 R CA 1.157 57.305 56.100 0.079 0.000 0.979 261 R CB -1.225 29.115 30.300 0.066 0.000 0.877 261 R HN 0.330 nan 8.270 nan 0.000 0.441 262 V N -2.062 117.870 119.914 0.030 0.000 3.415 262 V HA 0.480 4.600 4.120 -0.000 0.000 0.325 262 V C 0.999 177.100 176.094 0.012 0.000 1.313 262 V CA 0.636 62.944 62.300 0.014 0.000 1.228 262 V CB -0.348 31.476 31.823 0.002 0.000 1.131 262 V HN 0.533 nan 8.190 nan 0.000 0.433 263 E N 0.222 120.437 120.200 0.025 0.000 2.545 263 E HA 0.345 4.695 4.350 -0.000 0.000 0.271 263 E C 0.596 177.210 176.600 0.024 0.000 1.508 263 E CA 0.612 57.027 56.400 0.025 0.000 1.774 263 E CB -0.284 29.446 29.700 0.051 0.000 1.460 263 E HN 0.680 nan 8.360 nan 0.000 0.449 264 T N -0.609 113.955 114.554 0.017 0.000 2.841 264 T HA 0.625 4.974 4.350 -0.000 0.000 0.285 264 T C -0.079 174.627 174.700 0.010 0.000 0.991 264 T CA 0.109 62.218 62.100 0.014 0.000 0.966 264 T CB 1.141 70.017 68.868 0.015 0.000 0.962 264 T HN 0.428 nan 8.240 nan 0.000 0.438 265 G N 2.196 111.001 108.800 0.009 0.000 2.513 265 G HA2 0.753 4.713 3.960 -0.000 0.000 0.317 265 G HA3 0.753 4.713 3.960 -0.000 0.000 0.317 265 G C 0.090 174.994 174.900 0.006 0.000 1.277 265 G CA 0.284 45.388 45.100 0.007 0.000 0.955 265 G HN 1.663 nan 8.290 nan 0.000 0.484 282 S N -0.549 115.151 115.700 -0.000 0.000 3.533 282 S HA -0.263 4.207 4.470 -0.000 0.000 0.347 282 S C 0.621 175.219 174.600 -0.003 0.000 1.101 282 S CA 2.247 60.445 58.200 -0.003 0.000 1.009 282 S CB -2.012 61.185 63.200 -0.006 0.000 0.916 282 S HN 1.338 nan 8.310 nan 0.000 0.496 283 E N 1.161 121.362 120.200 0.002 0.000 2.112 283 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 283 E C 2.248 178.849 176.600 0.002 0.000 0.979 283 E CA 0.858 57.261 56.400 0.005 0.000 0.814 283 E CB -0.882 28.826 29.700 0.014 0.000 0.762 283 E HN 0.691 nan 8.360 nan 0.000 0.460 284 G N 1.685 110.486 108.800 0.000 0.000 2.421 284 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 284 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 284 G C 1.493 176.388 174.900 -0.007 0.000 1.171 284 G CA 0.886 45.984 45.100 -0.003 0.000 0.775 284 G HN 0.300 nan 8.290 nan 0.000 0.543 285 E N 1.058 121.254 120.200 -0.007 0.000 2.110 285 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 285 E C 2.786 179.379 176.600 -0.012 0.000 0.988 285 E CA 1.499 57.894 56.400 -0.009 0.000 0.804 285 E CB -0.511 29.184 29.700 -0.008 0.000 0.745 285 E HN 0.368 nan 8.360 nan 0.000 0.458 286 L N 0.888 122.104 121.223 -0.012 0.000 2.072 286 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 286 L C 2.910 179.768 176.870 -0.020 0.000 1.079 286 L CA 1.547 56.378 54.840 -0.015 0.000 0.752 286 L CB -1.470 40.580 42.059 -0.014 0.000 0.906 286 L HN 0.161 nan 8.230 nan 0.000 0.436 287 L N -0.047 121.164 121.223 -0.021 0.000 2.083 287 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 287 L C 3.193 180.039 176.870 -0.040 0.000 1.083 287 L CA 1.161 55.980 54.840 -0.035 0.000 0.752 287 L CB -0.792 41.249 42.059 -0.030 0.000 0.899 287 L HN 0.530 nan 8.230 nan 0.000 0.433 288 A N -0.519 122.284 122.820 -0.028 0.000 1.940 288 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 288 A C 2.068 179.635 177.584 -0.027 0.000 1.176 288 A CA 1.248 53.270 52.037 -0.026 0.000 0.631 288 A CB -0.306 18.683 19.000 -0.019 0.000 0.814 288 A HN 0.452 nan 8.150 nan 0.000 0.446 289 Q N -0.269 119.517 119.800 -0.024 0.000 2.482 289 Q HA 0.116 4.456 4.340 -0.000 0.000 0.209 289 Q C 0.544 176.528 176.000 -0.026 0.000 0.961 289 Q CA 0.001 55.792 55.803 -0.020 0.000 0.945 289 Q CB -0.861 27.868 28.738 -0.014 0.000 1.012 289 Q HN 0.402 nan 8.270 nan 0.000 0.515 290 V N 2.424 122.314 119.914 -0.041 0.000 2.673 290 V HA -0.066 4.054 4.120 -0.000 0.000 0.303 290 V C 0.103 176.166 176.094 -0.052 0.000 1.046 290 V CA 0.586 62.851 62.300 -0.058 0.000 1.126 290 V CB 0.676 32.437 31.823 -0.104 0.000 0.934 290 V HN 0.183 nan 8.190 nan 0.000 0.487 291 E N 6.211 126.385 120.200 -0.043 0.000 2.369 291 E HA 0.374 4.724 4.350 -0.000 0.000 0.270 291 E C -2.214 174.367 176.600 -0.033 0.000 0.909 291 E CA -1.792 54.589 56.400 -0.032 0.000 0.775 291 E CB 1.523 31.216 29.700 -0.011 0.000 1.270 291 E HN 0.305 nan 8.360 nan 0.000 0.445 292 P HA -0.176 nan 4.420 nan 0.000 0.216 292 P C 0.615 177.922 177.300 0.012 0.000 1.150 292 P CA 1.466 64.555 63.100 -0.017 0.000 0.843 292 P CB 0.386 32.077 31.700 -0.014 0.000 0.787 293 E N -0.641 119.570 120.200 0.018 0.000 2.150 293 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 293 E C 1.618 178.253 176.600 0.058 0.000 0.985 293 E CA 1.084 57.506 56.400 0.037 0.000 0.814 293 E CB -0.930 28.788 29.700 0.031 0.000 0.752 293 E HN 0.329 nan 8.360 nan 0.000 0.466 294 D N -0.091 120.338 120.400 0.049 0.000 2.183 294 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 294 D C 1.566 177.940 176.300 0.123 0.000 0.969 294 D CA 0.628 54.676 54.000 0.079 0.000 0.842 294 D CB 0.013 40.842 40.800 0.047 0.000 0.957 294 D HN 0.123 nan 8.370 nan 0.000 0.484 295 L N 0.825 122.091 121.223 0.072 0.000 2.156 295 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 295 L C 2.265 179.266 176.870 0.218 0.000 1.095 295 L CA 0.648 55.556 54.840 0.114 0.000 0.770 295 L CB -0.408 41.653 42.059 0.002 0.000 0.914 295 L HN 0.031 nan 8.230 nan 0.000 0.439 296 I N -0.201 120.458 120.570 0.150 0.000 2.179 296 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 296 I C 2.252 178.460 176.117 0.151 0.000 1.088 296 I CA 1.346 62.730 61.300 0.140 0.000 1.357 296 I CB -1.028 37.026 38.000 0.090 0.000 1.051 296 I HN 0.327 nan 8.210 nan 0.000 0.409 297 K N 0.033 120.520 120.400 0.145 0.000 2.209 297 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 297 K C 2.131 178.826 176.600 0.158 0.000 1.048 297 K CA 1.153 57.514 56.287 0.124 0.000 0.940 297 K CB -0.334 32.232 32.500 0.110 0.000 0.729 297 K HN 0.162 nan 8.250 nan 0.000 0.451 298 F N 0.483 120.494 119.950 0.102 0.000 2.234 298 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 298 F C 1.361 177.221 175.800 0.100 0.000 1.087 298 F CA 1.641 59.721 58.000 0.133 0.000 1.340 298 F CB 0.372 39.514 39.000 0.237 0.000 1.031 298 F HN 0.193 nan 8.300 nan 0.000 0.500 299 G N -0.388 108.586 108.800 0.290 0.000 2.370 299 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.174 299 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.174 299 G C -0.422 174.592 174.900 0.190 0.000 1.002 299 G CA -0.183 45.017 45.100 0.167 0.000 0.730 299 G HN 0.131 nan 8.290 nan 0.000 0.497 300 L N 3.010 124.397 121.223 0.273 0.000 2.360 300 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 300 L C 1.434 178.414 176.870 0.182 0.000 1.121 300 L CA -0.652 54.330 54.840 0.236 0.000 0.845 300 L CB 0.775 43.033 42.059 0.333 0.000 1.143 300 L HN 0.380 nan 8.230 nan 0.000 0.452 301 I N 1.587 122.245 120.570 0.147 0.000 2.752 301 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 301 I C -1.549 174.655 176.117 0.145 0.000 1.188 301 I CA -1.334 60.038 61.300 0.121 0.000 1.427 301 I CB 0.228 38.281 38.000 0.088 0.000 1.365 301 I HN 0.465 nan 8.210 nan 0.000 0.585 302 P HA -0.187 nan 4.420 nan 0.000 0.217 302 P C 1.342 178.683 177.300 0.069 0.000 1.148 302 P CA 1.370 64.514 63.100 0.073 0.000 0.828 302 P CB 0.113 31.843 31.700 0.050 0.000 0.783 303 E N -1.605 118.644 120.200 0.082 0.000 2.031 303 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 303 E C 1.804 178.466 176.600 0.103 0.000 0.994 303 E CA 0.939 57.384 56.400 0.076 0.000 0.800 303 E CB -0.489 29.258 29.700 0.077 0.000 0.752 303 E HN 0.104 nan 8.360 nan 0.000 0.447 304 F N 1.313 121.259 119.950 -0.007 0.000 2.102 304 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 304 F C 1.978 177.771 175.800 -0.011 0.000 1.105 304 F CA 1.350 59.340 58.000 -0.017 0.000 1.239 304 F CB -0.160 38.835 39.000 -0.008 0.000 0.991 304 F HN 0.006 nan 8.300 nan 0.000 0.474 305 I N -0.151 120.409 120.570 -0.016 0.000 2.315 305 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 305 I C 2.713 178.752 176.117 -0.130 0.000 1.117 305 I CA 1.230 62.464 61.300 -0.111 0.000 1.404 305 I CB -1.478 36.525 38.000 0.004 0.000 1.071 305 I HN 0.272 nan 8.210 nan 0.000 0.419 306 G N 0.889 109.646 108.800 -0.072 0.000 2.485 306 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.221 306 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.221 306 G C 1.797 176.643 174.900 -0.090 0.000 1.115 306 G CA 0.489 45.553 45.100 -0.059 0.000 0.751 306 G HN 0.354 nan 8.290 nan 0.000 0.567 307 R N -1.169 119.242 120.500 -0.149 0.000 2.334 307 R HA 0.249 4.589 4.340 -0.000 0.000 0.216 307 R C -0.234 175.942 176.300 -0.206 0.000 0.905 307 R CA -0.236 55.770 56.100 -0.157 0.000 1.064 307 R CB 0.234 30.441 30.300 -0.155 0.000 1.046 307 R HN 0.163 nan 8.270 nan 0.000 0.508 308 L N 1.586 122.655 121.223 -0.256 0.000 2.709 308 L HA 0.242 4.582 4.340 -0.000 0.000 0.236 308 L C -1.635 175.159 176.870 -0.127 0.000 1.266 308 L CA -1.693 53.017 54.840 -0.218 0.000 0.987 308 L CB 1.378 43.237 42.059 -0.333 0.000 1.306 308 L HN -0.106 nan 8.230 nan 0.000 0.467 309 P HA -0.089 nan 4.420 nan 0.000 0.216 309 P C 0.622 177.898 177.300 -0.041 0.000 1.153 309 P CA 0.816 63.885 63.100 -0.051 0.000 0.848 309 P CB 0.457 32.139 31.700 -0.030 0.000 0.787 310 V N 1.660 121.557 119.914 -0.029 0.000 2.508 310 V HA 0.093 4.213 4.120 -0.000 0.000 0.281 310 V C 0.431 176.508 176.094 -0.027 0.000 1.041 310 V CA 0.016 62.307 62.300 -0.015 0.000 1.016 310 V CB 1.328 33.155 31.823 0.007 0.000 0.984 310 V HN -0.171 nan 8.190 nan 0.000 0.478 311 V N 4.831 124.726 119.914 -0.031 0.000 2.443 311 V HA 0.745 4.865 4.120 -0.000 0.000 0.293 311 V C 0.201 176.275 176.094 -0.032 0.000 1.021 311 V CA -0.468 61.803 62.300 -0.047 0.000 0.848 311 V CB 1.621 33.398 31.823 -0.077 0.000 0.998 311 V HN 0.973 nan 8.190 nan 0.000 0.424 312 A N 3.565 126.374 122.820 -0.019 0.000 2.330 312 A HA 0.894 5.214 4.320 -0.000 0.000 0.327 312 A C 0.149 177.725 177.584 -0.013 0.000 1.155 312 A CA -0.489 51.544 52.037 -0.008 0.000 0.803 312 A CB 1.298 20.305 19.000 0.012 0.000 1.208 312 A HN 0.870 nan 8.150 nan 0.000 0.477 313 T N 0.376 114.921 114.554 -0.016 0.000 2.823 313 T HA 0.684 5.034 4.350 -0.000 0.000 0.279 313 T C -0.628 174.072 174.700 0.000 0.000 0.998 313 T CA -0.561 61.530 62.100 -0.015 0.000 0.994 313 T CB 0.761 69.611 68.868 -0.030 0.000 0.960 313 T HN 0.284 nan 8.240 nan 0.000 0.448 314 L N 2.995 124.225 121.223 0.013 0.000 2.334 314 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 314 L C 0.232 177.112 176.870 0.016 0.000 1.014 314 L CA -0.706 54.144 54.840 0.017 0.000 0.815 314 L CB 1.367 43.443 42.059 0.028 0.000 1.268 314 L HN 0.633 nan 8.230 nan 0.000 0.428 315 N N 0.522 119.228 118.700 0.011 0.000 2.445 315 N HA 0.208 4.948 4.740 -0.000 0.000 0.264 315 N C -0.456 175.063 175.510 0.015 0.000 1.227 315 N CA -0.555 52.501 53.050 0.010 0.000 0.963 315 N CB 0.517 39.007 38.487 0.004 0.000 1.188 315 N HN 0.539 nan 8.380 nan 0.000 0.491 316 E N 0.845 121.054 120.200 0.015 0.000 2.257 316 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 316 E C -0.450 176.156 176.600 0.010 0.000 1.049 316 E CA -0.430 55.980 56.400 0.017 0.000 0.876 316 E CB 0.319 30.030 29.700 0.019 0.000 1.035 316 E HN 0.355 nan 8.360 nan 0.000 0.419 317 L N 4.470 125.699 121.223 0.009 0.000 2.628 317 L HA -0.054 4.286 4.340 -0.000 0.000 0.274 317 L C 0.864 177.734 176.870 0.000 0.000 1.209 317 L CA 0.027 54.868 54.840 0.003 0.000 0.930 317 L CB -0.034 42.026 42.059 0.002 0.000 1.183 317 L HN 0.611 nan 8.230 nan 0.000 0.492 318 S N 1.688 117.387 115.700 -0.003 0.000 2.641 318 S HA 0.070 4.540 4.470 -0.000 0.000 0.261 318 S C 0.960 175.555 174.600 -0.008 0.000 1.257 318 S CA -0.478 57.719 58.200 -0.004 0.000 0.983 318 S CB 1.260 64.456 63.200 -0.005 0.000 0.990 318 S HN 0.725 nan 8.310 nan 0.000 0.572 319 E N 0.557 120.752 120.200 -0.009 0.000 2.038 319 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 319 E C 1.724 178.314 176.600 -0.016 0.000 1.000 319 E CA 1.673 58.066 56.400 -0.012 0.000 0.803 319 E CB -0.273 29.421 29.700 -0.011 0.000 0.750 319 E HN 0.774 nan 8.360 nan 0.000 0.448 320 E N 0.179 120.369 120.200 -0.015 0.000 2.153 320 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 320 E C 1.697 178.284 176.600 -0.021 0.000 0.988 320 E CA 1.042 57.431 56.400 -0.018 0.000 0.811 320 E CB -0.207 29.484 29.700 -0.016 0.000 0.746 320 E HN 0.390 nan 8.360 nan 0.000 0.466 321 A N 0.365 123.175 122.820 -0.017 0.000 1.858 321 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 321 A C 2.052 179.622 177.584 -0.023 0.000 1.190 321 A CA 1.302 53.328 52.037 -0.018 0.000 0.617 321 A CB -0.659 18.334 19.000 -0.012 0.000 0.827 321 A HN 0.187 nan 8.150 nan 0.000 0.443 322 L N -0.114 121.095 121.223 -0.023 0.000 2.046 322 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 322 L C 2.420 179.263 176.870 -0.045 0.000 1.077 322 L CA 1.513 56.334 54.840 -0.031 0.000 0.747 322 L CB -0.566 41.475 42.059 -0.029 0.000 0.896 322 L HN 0.407 nan 8.230 nan 0.000 0.432 323 I N -1.079 119.465 120.570 -0.043 0.000 2.151 323 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 323 I C 2.527 178.611 176.117 -0.055 0.000 1.080 323 I CA 1.114 62.383 61.300 -0.053 0.000 1.339 323 I CB -0.464 37.512 38.000 -0.040 0.000 1.039 323 I HN 0.373 nan 8.210 nan 0.000 0.409 324 Q N 0.489 120.263 119.800 -0.044 0.000 2.119 324 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 324 Q C 2.315 178.286 176.000 -0.048 0.000 0.972 324 Q CA 1.450 57.227 55.803 -0.043 0.000 0.847 324 Q CB -0.243 28.474 28.738 -0.034 0.000 0.903 324 Q HN 0.598 nan 8.270 nan 0.000 0.433 325 I N 0.463 121.007 120.570 -0.045 0.000 2.454 325 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 325 I C 2.030 178.112 176.117 -0.059 0.000 1.156 325 I CA 0.736 62.010 61.300 -0.042 0.000 1.433 325 I CB -0.188 37.793 38.000 -0.031 0.000 1.082 325 I HN 0.119 nan 8.210 nan 0.000 0.432 326 L N 0.175 121.349 121.223 -0.081 0.000 2.217 326 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 326 L C 2.158 178.954 176.870 -0.123 0.000 1.107 326 L CA 1.338 56.103 54.840 -0.125 0.000 0.783 326 L CB -0.219 41.735 42.059 -0.174 0.000 0.919 326 L HN 0.240 nan 8.230 nan 0.000 0.442 327 K N -1.209 119.137 120.400 -0.089 0.000 2.362 327 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 327 K C 2.272 178.836 176.600 -0.060 0.000 1.198 327 K CA 0.708 56.952 56.287 -0.071 0.000 0.908 327 K CB -0.229 32.236 32.500 -0.058 0.000 1.236 327 K HN 0.050 nan 8.250 nan 0.000 0.487 328 E N 2.803 122.966 120.200 -0.060 0.000 2.017 328 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 328 E C -1.614 174.932 176.600 -0.090 0.000 0.997 328 E CA 0.670 57.031 56.400 -0.066 0.000 0.804 328 E CB -2.094 27.570 29.700 -0.059 0.000 0.757 328 E HN 0.192 nan 8.360 nan 0.000 0.448 329 P HA 0.004 nan 4.420 nan 0.000 0.267 329 P C 0.257 177.458 177.300 -0.165 0.000 1.201 329 P CA 0.315 63.332 63.100 -0.137 0.000 0.775 329 P CB 0.691 32.348 31.700 -0.071 0.000 0.854 330 K N 1.355 121.576 120.400 -0.298 0.000 2.152 330 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 330 K C 0.401 176.936 176.600 -0.108 0.000 1.048 330 K CA 1.270 57.412 56.287 -0.241 0.000 0.933 330 K CB -0.219 32.048 32.500 -0.389 0.000 0.721 330 K HN 0.437 nan 8.250 nan 0.000 0.447 331 N N 0.612 119.272 118.700 -0.067 0.000 2.538 331 N HA 0.153 4.893 4.740 -0.000 0.000 0.291 331 N C -0.792 174.721 175.510 0.005 0.000 1.323 331 N CA -0.047 53.002 53.050 -0.001 0.000 0.934 331 N CB 0.946 39.460 38.487 0.044 0.000 1.255 331 N HN 0.098 nan 8.380 nan 0.000 0.509 332 A N 0.271 123.081 122.820 -0.017 0.000 2.466 332 A HA 0.138 4.458 4.320 -0.000 0.000 0.238 332 A C 1.674 179.265 177.584 0.012 0.000 1.074 332 A CA -0.226 51.800 52.037 -0.018 0.000 0.774 332 A CB 0.427 19.400 19.000 -0.046 0.000 1.015 332 A HN 0.383 nan 8.150 nan 0.000 0.498 333 L N 1.369 122.596 121.223 0.007 0.000 1.971 333 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 333 L C 3.102 180.032 176.870 0.101 0.000 1.072 333 L CA 2.475 57.361 54.840 0.076 0.000 0.758 333 L CB -0.870 41.184 42.059 -0.008 0.000 0.889 333 L HN 1.087 nan 8.230 nan 0.000 0.433 334 T N -2.528 111.964 114.554 -0.104 0.000 2.665 334 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 334 T C 1.806 176.582 174.700 0.126 0.000 1.035 334 T CA 1.620 63.657 62.100 -0.106 0.000 1.151 334 T CB -0.376 68.341 68.868 -0.252 0.000 0.862 334 T HN 0.280 nan 8.240 nan 0.000 0.438 335 K N 0.999 121.440 120.400 0.069 0.000 2.063 335 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 335 K C 2.896 179.560 176.600 0.107 0.000 1.048 335 K CA 1.819 58.152 56.287 0.076 0.000 0.928 335 K CB -0.248 32.270 32.500 0.029 0.000 0.713 335 K HN 0.559 nan 8.250 nan 0.000 0.442 336 Q N -0.434 119.435 119.800 0.114 0.000 2.050 336 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 336 Q C 1.946 178.001 176.000 0.091 0.000 0.980 336 Q CA 1.714 57.563 55.803 0.077 0.000 0.840 336 Q CB -0.185 28.580 28.738 0.045 0.000 0.898 336 Q HN 0.382 nan 8.270 nan 0.000 0.424 337 Y N 0.991 121.375 120.300 0.139 0.000 2.314 337 Y HA -0.172 4.378 4.550 -0.000 0.000 0.293 337 Y C 2.353 178.399 175.900 0.244 0.000 1.129 337 Y CA 1.133 59.373 58.100 0.235 0.000 1.201 337 Y CB 0.014 38.625 38.460 0.252 0.000 0.999 337 Y HN 0.143 nan 8.280 nan 0.000 0.541 338 Q N -0.522 119.453 119.800 0.291 0.000 2.124 338 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 338 Q C 2.534 178.643 176.000 0.183 0.000 0.977 338 Q CA 1.390 57.298 55.803 0.176 0.000 0.850 338 Q CB -0.320 28.495 28.738 0.129 0.000 0.901 338 Q HN 0.526 nan 8.270 nan 0.000 0.429 339 A N 0.624 123.533 122.820 0.148 0.000 1.898 339 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 339 A C 2.019 179.672 177.584 0.115 0.000 1.181 339 A CA 1.008 53.106 52.037 0.103 0.000 0.620 339 A CB -0.559 18.478 19.000 0.062 0.000 0.819 339 A HN 0.338 nan 8.150 nan 0.000 0.442 340 L N -1.572 119.736 121.223 0.142 0.000 2.017 340 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 340 L C 2.132 179.083 176.870 0.134 0.000 1.073 340 L CA 1.931 56.833 54.840 0.104 0.000 0.745 340 L CB -0.641 41.461 42.059 0.071 0.000 0.894 340 L HN 0.349 nan 8.230 nan 0.000 0.432 341 F N -0.133 119.843 119.950 0.044 0.000 2.293 341 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 341 F C 2.227 178.038 175.800 0.018 0.000 1.086 341 F CA 0.910 58.932 58.000 0.036 0.000 1.375 341 F CB -0.839 38.186 39.000 0.042 0.000 1.045 341 F HN 0.233 nan 8.300 nan 0.000 0.516 342 N N 0.292 119.108 118.700 0.193 0.000 2.223 342 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 342 N C 1.912 177.456 175.510 0.057 0.000 1.016 342 N CA 0.931 54.044 53.050 0.105 0.000 0.863 342 N CB -0.523 38.014 38.487 0.083 0.000 0.983 342 N HN 0.248 nan 8.380 nan 0.000 0.429 343 L N 0.561 121.807 121.223 0.039 0.000 2.265 343 L HA -0.052 4.288 4.340 -0.000 0.000 0.215 343 L C 1.377 178.243 176.870 -0.007 0.000 1.117 343 L CA 0.890 55.735 54.840 0.009 0.000 0.782 343 L CB -0.219 41.837 42.059 -0.005 0.000 0.914 343 L HN 0.113 nan 8.230 nan 0.000 0.441 344 E N 0.166 120.358 120.200 -0.014 0.000 2.489 344 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 344 E C 1.550 178.150 176.600 0.001 0.000 1.057 344 E CA 0.712 57.094 56.400 -0.030 0.000 0.866 344 E CB 0.485 30.134 29.700 -0.085 0.000 0.916 344 E HN 0.489 nan 8.360 nan 0.000 0.500 345 G N 1.025 109.838 108.800 0.022 0.000 2.162 345 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 345 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 345 G C 0.429 175.355 174.900 0.043 0.000 0.976 345 G CA 0.508 45.625 45.100 0.029 0.000 0.655 345 G HN 0.178 nan 8.290 nan 0.000 0.533 346 V N 0.710 120.665 119.914 0.069 0.000 2.612 346 V HA 0.574 4.694 4.120 -0.000 0.000 0.301 346 V C -0.266 175.898 176.094 0.117 0.000 1.046 346 V CA -0.850 61.508 62.300 0.096 0.000 0.946 346 V CB 1.853 33.764 31.823 0.147 0.000 1.003 346 V HN 0.200 nan 8.190 nan 0.000 0.459 347 D N 2.888 123.325 120.400 0.063 0.000 2.233 347 D HA 0.450 5.090 4.640 -0.000 0.000 0.240 347 D C -0.649 175.622 176.300 -0.048 0.000 1.074 347 D CA -0.250 53.764 54.000 0.023 0.000 0.838 347 D CB 2.003 42.801 40.800 -0.004 0.000 1.124 347 D HN 0.291 nan 8.370 nan 0.000 0.475 348 L N 2.219 123.373 121.223 -0.116 0.000 2.282 348 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 348 L C -0.341 176.342 176.870 -0.311 0.000 1.033 348 L CA -0.164 54.456 54.840 -0.367 0.000 0.807 348 L CB 1.145 42.797 42.059 -0.678 0.000 1.209 348 L HN 0.318 nan 8.230 nan 0.000 0.423 349 E N 4.200 124.160 120.200 -0.399 0.000 2.246 349 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 349 E C -1.754 174.605 176.600 -0.401 0.000 0.880 349 E CA -0.598 55.641 56.400 -0.268 0.000 0.762 349 E CB 1.072 30.685 29.700 -0.146 0.000 1.180 349 E HN 0.526 nan 8.360 nan 0.000 0.416 350 F N 3.112 123.000 119.950 -0.103 0.000 2.385 350 F HA 0.376 4.903 4.527 0.000 0.000 0.360 350 F C 0.641 176.400 175.800 -0.069 0.000 1.122 350 F CA -0.872 57.071 58.000 -0.095 0.000 1.090 350 F CB 1.052 39.993 39.000 -0.098 0.000 1.150 350 F HN 0.328 nan 8.300 nan 0.000 0.472 351 R N 2.257 122.803 120.500 0.076 0.000 2.590 351 R HA 0.057 4.397 4.340 -0.000 0.000 0.274 351 R C 0.903 177.237 176.300 0.056 0.000 1.061 351 R CA 0.096 56.221 56.100 0.040 0.000 1.081 351 R CB 0.166 30.471 30.300 0.008 0.000 0.984 351 R HN 0.592 nan 8.270 nan 0.000 0.448 352 D N 2.861 123.279 120.400 0.030 0.000 2.133 352 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 352 D C 1.024 177.331 176.300 0.011 0.000 0.997 352 D CA 1.821 55.831 54.000 0.016 0.000 0.840 352 D CB 0.159 40.961 40.800 0.005 0.000 0.947 352 D HN 0.640 nan 8.370 nan 0.000 0.452 353 E N 0.412 120.618 120.200 0.011 0.000 2.204 353 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 353 E C 1.963 178.571 176.600 0.013 0.000 0.990 353 E CA 1.041 57.445 56.400 0.007 0.000 0.821 353 E CB -0.160 29.542 29.700 0.004 0.000 0.750 353 E HN 0.281 nan 8.360 nan 0.000 0.477 354 A N 0.524 123.363 122.820 0.031 0.000 1.872 354 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 354 A C 2.127 179.726 177.584 0.025 0.000 1.187 354 A CA 0.853 52.920 52.037 0.050 0.000 0.614 354 A CB -0.548 18.520 19.000 0.113 0.000 0.826 354 A HN 0.172 nan 8.150 nan 0.000 0.442 355 L N -0.330 120.899 121.223 0.008 0.000 2.046 355 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 355 L C 2.438 179.280 176.870 -0.046 0.000 1.077 355 L CA 1.686 56.492 54.840 -0.058 0.000 0.747 355 L CB -0.618 41.399 42.059 -0.070 0.000 0.896 355 L HN 0.394 nan 8.230 nan 0.000 0.432 356 D N 0.304 120.689 120.400 -0.025 0.000 2.123 356 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 356 D C 2.142 178.431 176.300 -0.019 0.000 0.992 356 D CA 1.493 55.481 54.000 -0.021 0.000 0.833 356 D CB 0.134 40.926 40.800 -0.013 0.000 0.954 356 D HN 0.252 nan 8.370 nan 0.000 0.455 357 A N 0.138 122.950 122.820 -0.012 0.000 1.972 357 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 357 A C 2.533 180.107 177.584 -0.016 0.000 1.169 357 A CA 1.144 53.175 52.037 -0.009 0.000 0.635 357 A CB -0.644 18.356 19.000 0.000 0.000 0.810 357 A HN 0.390 nan 8.150 nan 0.000 0.446 358 I N -0.566 119.987 120.570 -0.029 0.000 2.233 358 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 358 I C 2.992 179.085 176.117 -0.039 0.000 1.093 358 I CA 0.875 62.150 61.300 -0.042 0.000 1.380 358 I CB -0.465 37.487 38.000 -0.080 0.000 1.067 358 I HN 0.344 nan 8.210 nan 0.000 0.413 359 A N 1.352 124.148 122.820 -0.041 0.000 1.883 359 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 359 A C 2.321 179.892 177.584 -0.020 0.000 1.186 359 A CA 1.874 53.891 52.037 -0.033 0.000 0.624 359 A CB -0.568 18.413 19.000 -0.032 0.000 0.822 359 A HN 0.325 nan 8.150 nan 0.000 0.444 360 K N -0.504 119.886 120.400 -0.017 0.000 2.044 360 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 360 K C 2.228 178.823 176.600 -0.008 0.000 1.049 360 K CA 1.800 58.081 56.287 -0.010 0.000 0.927 360 K CB -0.201 32.294 32.500 -0.008 0.000 0.713 360 K HN 0.518 nan 8.250 nan 0.000 0.443 361 K N 0.700 121.094 120.400 -0.010 0.000 2.097 361 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 361 K C 2.045 178.641 176.600 -0.006 0.000 1.049 361 K CA 1.172 57.455 56.287 -0.007 0.000 0.933 361 K CB -0.043 32.452 32.500 -0.009 0.000 0.717 361 K HN 0.159 nan 8.250 nan 0.000 0.442 362 A N 0.743 123.557 122.820 -0.010 0.000 1.968 362 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 362 A C 2.013 179.595 177.584 -0.002 0.000 1.169 362 A CA 1.207 53.240 52.037 -0.007 0.000 0.638 362 A CB -0.331 18.661 19.000 -0.013 0.000 0.812 362 A HN 0.296 nan 8.150 nan 0.000 0.446 363 M N -0.595 119.003 119.600 -0.003 0.000 2.200 363 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 363 M C 2.518 178.820 176.300 0.003 0.000 1.066 363 M CA 1.247 56.547 55.300 0.001 0.000 1.127 363 M CB -0.414 32.185 32.600 -0.001 0.000 1.379 363 M HN 0.446 nan 8.290 nan 0.000 0.420 364 A N 0.859 123.680 122.820 0.002 0.000 1.933 364 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 364 A C 2.162 179.749 177.584 0.006 0.000 1.175 364 A CA 1.493 53.532 52.037 0.004 0.000 0.628 364 A CB -0.586 18.416 19.000 0.002 0.000 0.814 364 A HN 0.453 nan 8.150 nan 0.000 0.444 365 R N -1.502 119.001 120.500 0.006 0.000 2.236 365 R HA 0.134 4.474 4.340 -0.000 0.000 0.208 365 R C 1.360 177.667 176.300 0.011 0.000 1.036 365 R CA 1.068 57.173 56.100 0.008 0.000 1.001 365 R CB -0.404 29.900 30.300 0.007 0.000 0.896 365 R HN 0.535 nan 8.270 nan 0.000 0.464 366 K N 0.002 120.409 120.400 0.011 0.000 3.274 366 K HA -0.241 4.079 4.320 -0.000 0.000 0.300 366 K C 1.008 177.618 176.600 0.017 0.000 1.230 366 K CA 1.788 58.084 56.287 0.014 0.000 0.884 366 K CB -3.240 29.270 32.500 0.017 0.000 1.242 366 K HN 0.415 nan 8.250 nan 0.000 0.467 367 T N -1.852 112.711 114.554 0.015 0.000 3.023 367 T HA 0.375 4.725 4.350 -0.000 0.000 0.266 367 T C 1.967 176.678 174.700 0.019 0.000 1.093 367 T CA 2.332 64.442 62.100 0.018 0.000 1.129 367 T CB -0.624 68.253 68.868 0.016 0.000 0.899 367 T HN 2.419 nan 8.240 nan 0.000 0.491 368 G N 0.275 109.084 108.800 0.015 0.000 2.512 368 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.240 368 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.240 368 G C 0.992 175.897 174.900 0.008 0.000 1.246 368 G CA 0.111 45.219 45.100 0.014 0.000 0.919 368 G HN 0.901 nan 8.290 nan 0.000 0.577 369 A N -1.266 121.560 122.820 0.009 0.000 1.970 369 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 369 A C 2.350 179.940 177.584 0.009 0.000 1.170 369 A CA 2.242 54.281 52.037 0.004 0.000 0.645 369 A CB -0.318 18.684 19.000 0.004 0.000 0.816 369 A HN 0.535 nan 8.150 nan 0.000 0.447 370 R N -0.049 120.462 120.500 0.018 0.000 2.189 370 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 370 R C 1.931 178.245 176.300 0.023 0.000 1.092 370 R CA 0.948 57.063 56.100 0.025 0.000 0.989 370 R CB -1.167 29.152 30.300 0.033 0.000 0.876 370 R HN 0.496 nan 8.270 nan 0.000 0.457 371 G N -0.523 108.287 108.800 0.017 0.000 2.985 371 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.209 371 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.209 371 G C 1.403 176.305 174.900 0.004 0.000 1.165 371 G CA -0.243 44.865 45.100 0.014 0.000 0.776 371 G HN 0.194 nan 8.290 nan 0.000 0.541 372 L N -0.384 120.838 121.223 -0.002 0.000 2.072 372 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 372 L C 2.885 179.744 176.870 -0.019 0.000 1.079 372 L CA 1.011 55.838 54.840 -0.022 0.000 0.752 372 L CB -0.305 41.734 42.059 -0.033 0.000 0.906 372 L HN 0.199 nan 8.230 nan 0.000 0.436 373 R N 0.463 120.973 120.500 0.016 0.000 2.083 373 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 373 R C 2.618 178.949 176.300 0.052 0.000 1.137 373 R CA 2.020 58.155 56.100 0.057 0.000 0.951 373 R CB -0.256 30.102 30.300 0.096 0.000 0.851 373 R HN 0.449 nan 8.270 nan 0.000 0.434 374 S N 0.270 115.995 115.700 0.042 0.000 2.400 374 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 374 S C 2.023 176.635 174.600 0.020 0.000 1.025 374 S CA 1.504 59.728 58.200 0.039 0.000 0.993 374 S CB -0.526 62.692 63.200 0.031 0.000 0.808 374 S HN 0.422 nan 8.310 nan 0.000 0.478 375 I N 0.975 121.544 120.570 -0.002 0.000 2.286 375 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 375 I C 2.455 178.550 176.117 -0.037 0.000 1.104 375 I CA 0.833 62.124 61.300 -0.016 0.000 1.397 375 I CB -0.433 37.551 38.000 -0.026 0.000 1.072 375 I HN 0.222 nan 8.210 nan 0.000 0.417 376 V N 0.920 120.784 119.914 -0.083 0.000 2.307 376 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 376 V C 2.520 178.517 176.094 -0.160 0.000 1.045 376 V CA 2.074 64.268 62.300 -0.176 0.000 1.024 376 V CB -0.619 30.991 31.823 -0.355 0.000 0.651 376 V HN 0.423 nan 8.190 nan 0.000 0.449 377 E N 1.023 121.193 120.200 -0.049 0.000 2.130 377 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 377 E C 2.020 178.671 176.600 0.086 0.000 0.998 377 E CA 1.926 58.391 56.400 0.108 0.000 0.806 377 E CB -0.386 29.421 29.700 0.177 0.000 0.738 377 E HN 0.552 nan 8.360 nan 0.000 0.459 378 A N 0.353 123.200 122.820 0.044 0.000 1.930 378 A HA 0.162 4.482 4.320 -0.000 0.000 0.215 378 A C 2.373 179.982 177.584 0.042 0.000 1.176 378 A CA 1.398 53.460 52.037 0.043 0.000 0.632 378 A CB -0.690 18.326 19.000 0.027 0.000 0.819 378 A HN 0.392 nan 8.150 nan 0.000 0.445 379 A N -0.516 122.320 122.820 0.027 0.000 2.015 379 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 379 A C 1.756 179.374 177.584 0.057 0.000 1.163 379 A CA 1.188 53.245 52.037 0.033 0.000 0.646 379 A CB -0.351 18.664 19.000 0.026 0.000 0.806 379 A HN 0.452 nan 8.150 nan 0.000 0.448 380 L N -0.355 120.918 121.223 0.082 0.000 2.728 380 L HA 0.187 4.527 4.340 -0.000 0.000 0.238 380 L C 1.926 178.921 176.870 0.208 0.000 1.143 380 L CA -0.301 54.641 54.840 0.169 0.000 0.937 380 L CB 0.018 42.216 42.059 0.232 0.000 1.225 380 L HN 0.320 nan 8.230 nan 0.000 0.507 381 L N 0.853 122.165 121.223 0.148 0.000 1.955 381 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 381 L C 1.950 178.910 176.870 0.150 0.000 1.072 381 L CA 2.208 57.130 54.840 0.136 0.000 0.755 381 L CB -0.407 41.701 42.059 0.081 0.000 0.888 381 L HN 0.320 nan 8.230 nan 0.000 0.432 382 D N -0.444 120.034 120.400 0.131 0.000 2.116 382 D HA -0.176 4.463 4.640 -0.000 0.000 0.193 382 D C 2.059 178.480 176.300 0.202 0.000 0.998 382 D CA 1.972 56.072 54.000 0.167 0.000 0.836 382 D CB -0.329 40.543 40.800 0.120 0.000 0.951 382 D HN 0.379 nan 8.370 nan 0.000 0.449 383 T N 0.994 115.647 114.554 0.165 0.000 2.674 383 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 383 T C 2.101 176.866 174.700 0.109 0.000 1.039 383 T CA 1.051 63.242 62.100 0.153 0.000 1.150 383 T CB -0.239 68.757 68.868 0.212 0.000 0.864 383 T HN 0.162 nan 8.240 nan 0.000 0.427 384 M N -0.081 119.594 119.600 0.125 0.000 2.358 384 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 384 M C 2.099 178.425 176.300 0.044 0.000 1.064 384 M CA 1.326 56.618 55.300 -0.014 0.000 1.093 384 M CB -0.373 32.260 32.600 0.055 0.000 1.401 384 M HN 0.303 nan 8.290 nan 0.000 0.440 385 Y N 1.939 122.235 120.300 -0.006 0.000 2.206 385 Y HA -0.197 4.353 4.550 -0.000 0.000 0.292 385 Y C 1.678 177.571 175.900 -0.012 0.000 1.123 385 Y CA 2.014 60.111 58.100 -0.005 0.000 1.142 385 Y CB -0.213 38.256 38.460 0.014 0.000 1.006 385 Y HN 0.387 nan 8.280 nan 0.000 0.518 386 D N -0.825 119.434 120.400 -0.235 0.000 2.395 386 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 386 D C 1.668 177.875 176.300 -0.154 0.000 1.110 386 D CA 0.135 53.938 54.000 -0.328 0.000 0.835 386 D CB -0.597 40.068 40.800 -0.226 0.000 0.965 386 D HN 0.365 nan 8.370 nan 0.000 0.505 387 L N 0.968 122.125 121.223 -0.111 0.000 2.056 387 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 387 L C -0.879 175.932 176.870 -0.098 0.000 1.078 387 L CA 1.749 56.534 54.840 -0.091 0.000 0.749 387 L CB -1.228 40.745 42.059 -0.143 0.000 0.901 387 L HN -0.072 nan 8.230 nan 0.000 0.433 388 P HA -0.050 nan 4.420 nan 0.000 0.225 388 P C 1.490 178.741 177.300 -0.082 0.000 1.148 388 P CA 1.195 64.236 63.100 -0.098 0.000 0.779 388 P CB 0.031 31.671 31.700 -0.100 0.000 0.780 389 S N -0.977 114.664 115.700 -0.099 0.000 2.458 389 S HA 0.121 4.591 4.470 -0.000 0.000 0.223 389 S C 1.069 175.642 174.600 -0.045 0.000 1.019 389 S CA 0.504 58.654 58.200 -0.083 0.000 0.937 389 S CB -0.409 62.719 63.200 -0.119 0.000 0.788 389 S HN 0.213 nan 8.310 nan 0.000 0.511 390 M N 1.320 120.903 119.600 -0.027 0.000 2.664 390 M HA 0.603 5.083 4.480 -0.000 0.000 0.314 390 M C -1.156 175.165 176.300 0.034 0.000 1.200 390 M CA -0.838 54.472 55.300 0.017 0.000 0.916 390 M CB 1.454 34.088 32.600 0.056 0.000 1.717 390 M HN -0.172 nan 8.290 nan 0.000 0.470 391 E N 1.583 121.822 120.200 0.064 0.000 2.101 391 E HA 0.452 4.802 4.350 -0.000 0.000 0.260 391 E C -1.816 174.866 176.600 0.137 0.000 0.897 391 E CA -0.416 56.026 56.400 0.070 0.000 0.744 391 E CB 0.970 30.697 29.700 0.044 0.000 1.140 391 E HN 0.648 nan 8.360 nan 0.000 0.419 392 D N 2.015 122.476 120.400 0.102 0.000 2.374 392 D HA 0.235 4.875 4.640 -0.000 0.000 0.239 392 D C 1.082 177.397 176.300 0.024 0.000 0.991 392 D CA -0.939 53.105 54.000 0.072 0.000 0.960 392 D CB 2.273 43.032 40.800 -0.067 0.000 1.284 392 D HN 0.124 nan 8.370 nan 0.000 0.512 393 V N -0.273 119.637 119.914 -0.006 0.000 2.379 393 V HA -0.013 4.107 4.120 -0.000 0.000 0.243 393 V C 0.802 176.886 176.094 -0.018 0.000 1.035 393 V CA 1.322 63.620 62.300 -0.002 0.000 1.035 393 V CB -0.081 31.742 31.823 -0.001 0.000 0.673 393 V HN 0.564 nan 8.190 nan 0.000 0.457 394 E N -0.665 119.499 120.200 -0.059 0.000 2.390 394 E HA 0.587 4.937 4.350 -0.000 0.000 0.277 394 E C -0.917 175.623 176.600 -0.100 0.000 0.939 394 E CA -0.470 55.892 56.400 -0.062 0.000 0.769 394 E CB 1.945 31.605 29.700 -0.066 0.000 1.251 394 E HN 0.119 nan 8.360 nan 0.000 0.450 395 K N 1.276 121.615 120.400 -0.102 0.000 2.345 395 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 395 K C -1.277 175.190 176.600 -0.221 0.000 0.934 395 K CA -0.568 55.637 56.287 -0.138 0.000 0.801 395 K CB 1.890 34.348 32.500 -0.070 0.000 1.137 395 K HN 0.254 nan 8.250 nan 0.000 0.424 396 V N 2.337 122.130 119.914 -0.201 0.000 2.409 396 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 396 V C -0.404 175.556 176.094 -0.223 0.000 1.020 396 V CA -1.052 61.118 62.300 -0.216 0.000 0.848 396 V CB 1.638 33.376 31.823 -0.141 0.000 0.990 396 V HN 0.619 nan 8.190 nan 0.000 0.430 397 V N 6.651 126.379 119.914 -0.310 0.000 2.350 397 V HA 0.481 4.601 4.120 -0.000 0.000 0.276 397 V C -0.034 176.004 176.094 -0.093 0.000 1.028 397 V CA -0.324 61.835 62.300 -0.234 0.000 0.860 397 V CB 1.106 32.693 31.823 -0.393 0.000 0.990 397 V HN 0.787 nan 8.190 nan 0.000 0.453 398 I N 2.105 122.645 120.570 -0.049 0.000 2.947 398 I HA 0.572 4.742 4.170 -0.000 0.000 0.314 398 I C 1.311 177.431 176.117 0.006 0.000 1.028 398 I CA -0.717 60.573 61.300 -0.016 0.000 1.077 398 I CB 0.573 38.560 38.000 -0.022 0.000 1.274 398 I HN 0.524 nan 8.210 nan 0.000 0.485 399 D N 1.790 122.196 120.400 0.009 0.000 2.178 399 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 399 D C 1.638 177.942 176.300 0.007 0.000 0.980 399 D CA 1.837 55.843 54.000 0.011 0.000 0.842 399 D CB -0.630 40.174 40.800 0.007 0.000 0.948 399 D HN 0.804 nan 8.370 nan 0.000 0.472 400 E N 1.107 121.309 120.200 0.002 0.000 2.150 400 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 400 E C 2.108 178.710 176.600 0.003 0.000 0.985 400 E CA 1.618 58.019 56.400 0.002 0.000 0.814 400 E CB -0.936 28.763 29.700 -0.001 0.000 0.752 400 E HN 0.561 nan 8.360 nan 0.000 0.466 401 S N -0.732 114.969 115.700 0.002 0.000 2.470 401 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 401 S C 2.117 176.724 174.600 0.011 0.000 1.006 401 S CA 0.982 59.184 58.200 0.004 0.000 0.934 401 S CB 0.235 63.432 63.200 -0.006 0.000 0.778 401 S HN 0.331 nan 8.310 nan 0.000 0.517 402 V N 3.161 123.084 119.914 0.014 0.000 2.326 402 V HA 0.018 4.138 4.120 -0.000 0.000 0.237 402 V C 2.522 178.622 176.094 0.009 0.000 1.044 402 V CA 1.307 63.617 62.300 0.016 0.000 1.035 402 V CB -0.757 31.080 31.823 0.022 0.000 0.675 402 V HN 0.626 nan 8.190 nan 0.000 0.470 403 I N -0.283 120.291 120.570 0.007 0.000 2.076 403 I HA -0.223 3.947 4.170 -0.000 0.000 0.237 403 I C 2.324 178.444 176.117 0.005 0.000 1.059 403 I CA 2.657 63.959 61.300 0.004 0.000 1.317 403 I CB -0.859 37.142 38.000 0.003 0.000 1.037 403 I HN 0.306 nan 8.210 nan 0.000 0.398 404 D N 0.921 121.324 120.400 0.006 0.000 2.144 404 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 404 D C 1.960 178.265 176.300 0.008 0.000 0.978 404 D CA 1.837 55.840 54.000 0.006 0.000 0.833 404 D CB -0.213 40.590 40.800 0.006 0.000 0.961 404 D HN 0.689 nan 8.370 nan 0.000 0.470 405 G N -0.868 107.937 108.800 0.010 0.000 2.175 405 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.265 405 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.265 405 G C 1.196 176.105 174.900 0.013 0.000 0.979 405 G CA 1.742 46.849 45.100 0.013 0.000 0.663 405 G HN 0.744 nan 8.290 nan 0.000 0.533 406 Q N -0.720 119.086 119.800 0.011 0.000 2.096 406 Q HA 0.517 4.857 4.340 -0.000 0.000 0.197 406 Q C 1.868 177.876 176.000 0.013 0.000 0.964 406 Q CA 1.973 57.783 55.803 0.012 0.000 0.838 406 Q CB -0.134 28.609 28.738 0.009 0.000 0.906 406 Q HN 1.580 nan 8.270 nan 0.000 0.444 407 S N 0.488 116.195 115.700 0.010 0.000 2.537 407 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 407 S C -0.705 173.901 174.600 0.010 0.000 1.272 407 S CA -0.516 57.689 58.200 0.009 0.000 1.050 407 S CB 0.776 63.978 63.200 0.004 0.000 0.961 407 S HN 0.549 nan 8.310 nan 0.000 0.496 408 E N 3.917 124.125 120.200 0.013 0.000 2.349 408 E HA 0.402 4.752 4.350 -0.000 0.000 0.265 408 E C -2.313 174.287 176.600 -0.000 0.000 1.064 408 E CA -1.602 54.807 56.400 0.016 0.000 0.886 408 E CB 0.103 29.819 29.700 0.027 0.000 1.036 408 E HN 0.443 nan 8.360 nan 0.000 0.413 409 P HA 0.031 nan 4.420 nan 0.000 0.271 409 P C -0.539 176.732 177.300 -0.048 0.000 1.218 409 P CA -0.149 62.926 63.100 -0.042 0.000 0.780 409 P CB 0.472 32.136 31.700 -0.061 0.000 0.901 410 L N 2.921 124.103 121.223 -0.069 0.000 2.455 410 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 410 L C 0.187 176.983 176.870 -0.123 0.000 1.174 410 L CA 0.125 54.917 54.840 -0.079 0.000 0.869 410 L CB -0.125 41.887 42.059 -0.078 0.000 1.130 410 L HN 0.221 nan 8.230 nan 0.000 0.474 411 L N 5.786 126.910 121.223 -0.166 0.000 2.296 411 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 411 L C -0.273 176.273 176.870 -0.540 0.000 1.023 411 L CA -0.336 54.310 54.840 -0.322 0.000 0.812 411 L CB 1.713 43.576 42.059 -0.325 0.000 1.223 411 L HN 0.480 nan 8.230 nan 0.000 0.421 412 I N 2.993 123.269 120.570 -0.490 0.000 2.378 412 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 412 I C -0.690 175.156 176.117 -0.452 0.000 0.992 412 I CA -0.561 60.488 61.300 -0.417 0.000 1.154 412 I CB 1.294 39.186 38.000 -0.180 0.000 1.315 412 I HN 0.429 nan 8.210 nan 0.000 0.448 413 Y N 3.813 124.113 120.300 -0.000 0.000 2.545 413 Y HA 0.764 5.314 4.550 -0.000 0.000 0.324 413 Y C 0.910 176.810 175.900 -0.000 0.000 1.220 413 Y CA -0.672 57.428 58.100 0.000 0.000 1.290 413 Y CB 1.100 39.559 38.460 -0.001 0.000 1.355 413 Y HN 0.524 nan 8.280 nan 0.000 0.516 414 G N 0.000 108.905 108.800 0.175 0.000 5.446 414 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 414 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 414 G CA 0.000 45.155 45.100 0.092 0.000 0.502 414 G HN 0.000 nan 8.290 nan 0.000 0.925