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 3bju_1_B DATA FIRST_RESID 72 DATA SEQUENCE DPNQYYKIRS QAIHQLKVNG EDPYPHKFHV DISLTDFIQK YSHLQPGDHL DATA SEQUENCE TDITLKVAGR IHAKRASGGK LIFYDLRGEG VKLQVMANSR NYKSEEEFIH DATA SEQUENCE INNKLRRGDI IGVQGNPGKT KKGELSIIPY EITLLSPCLH MLPXXXXXXX DATA SEQUENCE XKETRYRQRY LDLILNDFVR QKFIIRSKII TYIRSFLDEL GFLEIETPMM DATA SEQUENCE NIIPGGAVAK PFITYHNELD MNLYMRIAPE LYHKMLVVGG IDRVYEIGRQ DATA SEQUENCE FRNEGIDLTH NPEFTTCEFY MAYADYHDLM EITEKMVSGM VKHITGSYKV DATA SEQUENCE TYHPDGPEGQ AYDVDFTPPF RRINMVEELE KALGMKLPET NLFETEETRK DATA SEQUENCE ILDDICVAKA VECPPPRTTA RLLDKLVGEF LEVTCINPTF ICDHPQIMSP DATA SEQUENCE LAKWHRSKEG LTERFELFVM KKEICNAYTE LNDPMRQRQL FEEQAKAKAA DATA SEQUENCE GDDEAMFIDE NFCTALEYGL PPTAGWGMGI DRVAMFLTDS NNIKEVLLFP DATA SEQUENCE AMK 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 72 D HA 0.000 nan 4.640 nan 0.000 0.175 72 D C 0.000 176.369 176.300 0.114 0.000 2.045 72 D CA 0.000 54.045 54.000 0.075 0.000 0.868 72 D CB 0.000 40.830 40.800 0.050 0.000 0.688 73 P HA -0.067 nan 4.420 nan 0.000 0.215 73 P C 1.309 178.733 177.300 0.208 0.000 1.157 73 P CA 1.386 64.556 63.100 0.117 0.000 0.868 73 P CB -0.020 31.717 31.700 0.061 0.000 0.788 74 N N -0.482 118.317 118.700 0.164 0.000 2.166 74 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 74 N C 1.665 177.300 175.510 0.208 0.000 1.019 74 N CA 1.333 54.500 53.050 0.194 0.000 0.856 74 N CB -0.159 38.405 38.487 0.129 0.000 0.993 74 N HN 0.289 nan 8.380 nan 0.000 0.426 75 Q N -0.968 118.928 119.800 0.159 0.000 2.020 75 Q HA -0.171 4.169 4.340 -0.001 0.000 0.198 75 Q C 1.840 177.917 176.000 0.128 0.000 0.974 75 Q CA 1.125 56.998 55.803 0.116 0.000 0.829 75 Q CB -0.540 28.252 28.738 0.089 0.000 0.894 75 Q HN 0.429 nan 8.270 nan 0.000 0.433 76 Y N 1.001 121.332 120.300 0.051 0.000 2.030 76 Y HA -0.419 4.131 4.550 -0.001 0.000 0.272 76 Y C 2.314 178.235 175.900 0.035 0.000 1.185 76 Y CA 2.246 60.369 58.100 0.039 0.000 1.120 76 Y CB -0.713 37.781 38.460 0.056 0.000 0.955 76 Y HN 0.194 nan 8.280 nan 0.000 0.495 77 Y N 0.837 121.234 120.300 0.162 0.000 2.069 77 Y HA -0.381 4.169 4.550 -0.001 0.000 0.278 77 Y C 2.459 178.307 175.900 -0.086 0.000 1.175 77 Y CA 2.456 60.537 58.100 -0.030 0.000 1.134 77 Y CB -0.357 38.078 38.460 -0.043 0.000 0.965 77 Y HN 0.097 nan 8.280 nan 0.000 0.498 78 K N 0.015 120.307 120.400 -0.181 0.000 2.057 78 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 78 K C 1.963 178.417 176.600 -0.244 0.000 1.049 78 K CA 1.901 58.026 56.287 -0.269 0.000 0.931 78 K CB -0.229 32.220 32.500 -0.085 0.000 0.714 78 K HN 0.422 nan 8.250 nan 0.000 0.440 79 I N 0.199 120.653 120.570 -0.193 0.000 2.286 79 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 79 I C 2.507 178.466 176.117 -0.263 0.000 1.104 79 I CA 0.845 62.024 61.300 -0.201 0.000 1.397 79 I CB -0.071 37.819 38.000 -0.183 0.000 1.072 79 I HN 0.028 nan 8.210 nan 0.000 0.417 80 R N 0.873 121.155 120.500 -0.363 0.000 2.092 80 R HA -0.087 4.253 4.340 -0.001 0.000 0.231 80 R C 2.348 178.501 176.300 -0.245 0.000 1.119 80 R CA 1.588 57.479 56.100 -0.349 0.000 0.970 80 R CB -0.361 29.687 30.300 -0.419 0.000 0.864 80 R HN 0.155 nan 8.270 nan 0.000 0.440 81 S N 0.308 115.821 115.700 -0.311 0.000 2.383 81 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 81 S C 1.682 176.199 174.600 -0.138 0.000 1.030 81 S CA 1.069 59.106 58.200 -0.272 0.000 1.002 81 S CB -0.241 62.660 63.200 -0.499 0.000 0.829 81 S HN 0.332 nan 8.310 nan 0.000 0.467 82 Q N 0.929 120.643 119.800 -0.143 0.000 2.083 82 Q HA 0.064 4.404 4.340 -0.001 0.000 0.198 82 Q C 2.394 178.387 176.000 -0.013 0.000 0.969 82 Q CA 1.404 57.181 55.803 -0.044 0.000 0.838 82 Q CB -0.531 28.165 28.738 -0.069 0.000 0.900 82 Q HN 0.523 nan 8.270 nan 0.000 0.436 83 A N 0.995 123.765 122.820 -0.083 0.000 1.877 83 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 83 A C 1.980 179.517 177.584 -0.078 0.000 1.186 83 A CA 1.367 53.349 52.037 -0.092 0.000 0.620 83 A CB -0.531 18.387 19.000 -0.136 0.000 0.822 83 A HN 0.341 nan 8.150 nan 0.000 0.443 84 I N -0.329 120.199 120.570 -0.070 0.000 2.226 84 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 84 I C 2.297 178.420 176.117 0.009 0.000 1.100 84 I CA 2.085 63.355 61.300 -0.049 0.000 1.374 84 I CB -1.805 36.177 38.000 -0.030 0.000 1.057 84 I HN 0.662 nan 8.210 nan 0.000 0.413 85 H N 1.069 120.111 119.070 -0.045 0.000 2.387 85 H HA -0.230 4.325 4.556 -0.001 0.000 0.299 85 H C 2.192 177.504 175.328 -0.026 0.000 1.099 85 H CA 2.190 58.222 56.048 -0.025 0.000 1.315 85 H CB -0.024 29.712 29.762 -0.042 0.000 1.380 85 H HN 0.197 nan 8.280 nan 0.000 0.513 86 Q N 0.360 120.061 119.800 -0.165 0.000 2.124 86 Q HA -0.056 4.284 4.340 -0.001 0.000 0.202 86 Q C 2.267 178.172 176.000 -0.159 0.000 0.977 86 Q CA 1.633 57.317 55.803 -0.199 0.000 0.850 86 Q CB -0.358 28.328 28.738 -0.086 0.000 0.901 86 Q HN 0.648 nan 8.270 nan 0.000 0.429 87 L N -0.191 120.965 121.223 -0.111 0.000 2.093 87 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 87 L C 2.197 179.025 176.870 -0.070 0.000 1.085 87 L CA 1.402 56.196 54.840 -0.077 0.000 0.755 87 L CB -0.321 41.692 42.059 -0.076 0.000 0.904 87 L HN 0.155 nan 8.230 nan 0.000 0.435 88 K N -0.086 120.267 120.400 -0.079 0.000 2.057 88 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 88 K C 1.919 178.468 176.600 -0.084 0.000 1.049 88 K CA 1.646 57.905 56.287 -0.047 0.000 0.931 88 K CB -0.381 32.117 32.500 -0.003 0.000 0.714 88 K HN 0.317 nan 8.250 nan 0.000 0.440 89 V N -0.664 119.142 119.914 -0.180 0.000 3.217 89 V HA -0.021 4.099 4.120 -0.001 0.000 0.264 89 V C 0.798 176.836 176.094 -0.093 0.000 1.135 89 V CA 1.290 63.495 62.300 -0.157 0.000 1.142 89 V CB -0.385 31.286 31.823 -0.254 0.000 0.754 89 V HN 0.163 nan 8.190 nan 0.000 0.484 90 N N 1.155 119.809 118.700 -0.078 0.000 2.270 90 N HA 0.268 5.008 4.740 -0.001 0.000 0.198 90 N C 1.513 177.009 175.510 -0.023 0.000 1.117 90 N CA 0.803 53.828 53.050 -0.042 0.000 0.845 90 N CB 0.547 39.017 38.487 -0.029 0.000 0.980 90 N HN 0.757 nan 8.380 nan 0.000 0.486 91 G N 0.839 109.627 108.800 -0.021 0.000 2.168 91 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 91 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 91 G C -0.227 174.676 174.900 0.005 0.000 0.997 91 G CA -0.018 45.080 45.100 -0.004 0.000 0.708 91 G HN 0.456 nan 8.290 nan 0.000 0.520 92 E N 1.928 122.129 120.200 0.002 0.000 2.373 92 E HA 0.225 4.574 4.350 -0.001 0.000 0.233 92 E C -0.437 176.162 176.600 -0.002 0.000 1.035 92 E CA -0.506 55.900 56.400 0.010 0.000 0.930 92 E CB 0.385 30.101 29.700 0.027 0.000 1.278 92 E HN 0.593 nan 8.360 nan 0.000 0.452 93 D N 2.327 122.737 120.400 0.016 0.000 2.389 93 D HA -0.025 4.615 4.640 -0.001 0.000 0.263 93 D C -1.719 174.561 176.300 -0.032 0.000 1.255 93 D CA -1.569 52.447 54.000 0.026 0.000 0.914 93 D CB 1.015 41.860 40.800 0.076 0.000 1.116 93 D HN 0.141 nan 8.370 nan 0.000 0.502 94 P HA -0.039 nan 4.420 nan 0.000 0.237 94 P C -0.466 176.503 177.300 -0.551 0.000 1.178 94 P CA 0.442 63.337 63.100 -0.343 0.000 0.766 94 P CB -0.081 31.339 31.700 -0.466 0.000 0.876 95 Y N 1.147 121.428 120.300 -0.031 0.000 2.562 95 Y HA 0.329 4.879 4.550 -0.000 0.000 0.363 95 Y C -1.949 173.909 175.900 -0.071 0.000 0.991 95 Y CA -2.763 55.304 58.100 -0.055 0.000 1.121 95 Y CB 0.207 38.623 38.460 -0.074 0.000 1.159 95 Y HN -0.017 nan 8.280 nan 0.000 0.651 96 P HA 0.048 nan 4.420 nan 0.000 0.270 96 P C 0.203 177.548 177.300 0.075 0.000 1.223 96 P CA 0.216 63.374 63.100 0.098 0.000 0.785 96 P CB 1.543 33.311 31.700 0.112 0.000 0.923 97 H N -0.161 118.967 119.070 0.098 0.000 2.326 97 H HA 0.008 4.563 4.556 -0.001 0.000 0.301 97 H C 0.757 176.144 175.328 0.098 0.000 1.081 97 H CA 1.750 57.850 56.048 0.087 0.000 1.334 97 H CB 0.108 29.910 29.762 0.067 0.000 1.385 97 H HN 0.257 nan 8.280 nan 0.000 0.504 98 K N -0.112 120.429 120.400 0.234 0.000 2.581 98 K HA 0.226 4.546 4.320 -0.001 0.000 0.249 98 K C -2.178 174.560 176.600 0.229 0.000 0.966 98 K CA -0.640 55.765 56.287 0.195 0.000 0.811 98 K CB 0.463 33.056 32.500 0.155 0.000 1.223 98 K HN 0.011 nan 8.250 nan 0.000 0.438 99 F N 4.143 124.142 119.950 0.083 0.000 2.426 99 F HA 0.389 4.915 4.527 -0.001 0.000 0.348 99 F C -0.752 175.103 175.800 0.092 0.000 1.124 99 F CA -0.855 57.194 58.000 0.082 0.000 1.008 99 F CB 1.117 40.148 39.000 0.051 0.000 1.139 99 F HN 0.803 nan 8.300 nan 0.000 0.452 100 H N 5.459 124.179 119.070 -0.583 0.000 2.934 100 H HA 0.432 4.988 4.556 -0.001 0.000 0.273 100 H C -1.059 173.963 175.328 -0.511 0.000 1.121 100 H CA -0.135 55.670 56.048 -0.405 0.000 1.451 100 H CB 0.502 30.099 29.762 -0.276 0.000 1.469 100 H HN 0.456 nan 8.280 nan 0.000 0.476 101 V N 6.355 125.987 119.914 -0.471 0.000 2.432 101 V HA -0.023 4.097 4.120 -0.001 0.000 0.271 101 V C 0.752 176.707 176.094 -0.231 0.000 1.046 101 V CA -0.164 62.036 62.300 -0.167 0.000 0.945 101 V CB 1.293 33.137 31.823 0.035 0.000 0.992 101 V HN 0.920 nan 8.190 nan 0.000 0.471 102 D N 3.348 123.731 120.400 -0.028 0.000 2.194 102 D HA 0.182 4.822 4.640 -0.001 0.000 0.204 102 D C 0.332 176.683 176.300 0.084 0.000 0.964 102 D CA 1.225 55.261 54.000 0.060 0.000 0.846 102 D CB 0.807 41.690 40.800 0.138 0.000 0.962 102 D HN 0.481 nan 8.370 nan 0.000 0.490 103 I N -0.209 120.429 120.570 0.113 0.000 2.752 103 I HA 0.037 4.206 4.170 -0.001 0.000 0.290 103 I C -0.717 175.492 176.117 0.153 0.000 1.507 103 I CA -0.470 60.921 61.300 0.152 0.000 1.038 103 I CB 1.711 39.859 38.000 0.247 0.000 1.390 103 I HN -0.151 nan 8.210 nan 0.000 0.435 104 S N 5.877 121.654 115.700 0.128 0.000 2.589 104 S HA 0.210 4.679 4.470 -0.001 0.000 0.265 104 S C 0.915 175.607 174.600 0.153 0.000 1.342 104 S CA -0.512 57.755 58.200 0.112 0.000 1.005 104 S CB 1.242 64.493 63.200 0.086 0.000 0.909 104 S HN 0.603 nan 8.310 nan 0.000 0.555 105 L N 1.759 123.044 121.223 0.105 0.000 2.083 105 L HA -0.021 4.319 4.340 -0.001 0.000 0.209 105 L C 2.885 179.855 176.870 0.166 0.000 1.083 105 L CA 1.958 56.860 54.840 0.104 0.000 0.752 105 L CB -1.960 40.120 42.059 0.034 0.000 0.899 105 L HN 0.941 nan 8.230 nan 0.000 0.433 106 T N -0.912 113.716 114.554 0.123 0.000 2.746 106 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 106 T C 1.455 176.235 174.700 0.133 0.000 1.039 106 T CA 1.551 63.719 62.100 0.113 0.000 1.142 106 T CB -0.190 68.725 68.868 0.077 0.000 0.866 106 T HN 0.279 nan 8.240 nan 0.000 0.444 107 D N 0.214 120.699 120.400 0.140 0.000 2.183 107 D HA 0.026 4.665 4.640 -0.001 0.000 0.203 107 D C 1.615 178.013 176.300 0.163 0.000 0.969 107 D CA 0.421 54.493 54.000 0.121 0.000 0.842 107 D CB -0.409 40.453 40.800 0.104 0.000 0.957 107 D HN 0.353 nan 8.370 nan 0.000 0.484 108 F N 1.096 121.119 119.950 0.120 0.000 2.134 108 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 108 F C 2.061 178.004 175.800 0.237 0.000 1.097 108 F CA 1.120 59.256 58.000 0.226 0.000 1.264 108 F CB -0.008 39.117 39.000 0.209 0.000 1.001 108 F HN -0.127 nan 8.300 nan 0.000 0.479 109 I N -0.181 120.633 120.570 0.406 0.000 2.394 109 I HA -0.260 3.910 4.170 -0.001 0.000 0.251 109 I C 2.090 178.284 176.117 0.128 0.000 1.136 109 I CA 1.176 62.643 61.300 0.278 0.000 1.425 109 I CB -0.453 37.677 38.000 0.216 0.000 1.079 109 I HN 0.265 nan 8.210 nan 0.000 0.425 110 Q N 0.301 120.144 119.800 0.072 0.000 2.269 110 Q HA -0.152 4.187 4.340 -0.001 0.000 0.201 110 Q C 2.125 178.083 176.000 -0.069 0.000 0.946 110 Q CA 0.886 56.697 55.803 0.014 0.000 0.877 110 Q CB 0.129 28.874 28.738 0.012 0.000 0.963 110 Q HN 0.310 nan 8.270 nan 0.000 0.472 111 K N -0.375 119.911 120.400 -0.190 0.000 2.228 111 K HA -0.077 4.243 4.320 -0.001 0.000 0.202 111 K C 0.308 176.512 176.600 -0.659 0.000 1.051 111 K CA 0.910 56.898 56.287 -0.498 0.000 0.960 111 K CB 0.344 32.390 32.500 -0.757 0.000 0.743 111 K HN 0.183 nan 8.250 nan 0.000 0.458 112 Y N -0.239 120.004 120.300 -0.095 0.000 2.660 112 Y HA 0.121 4.671 4.550 -0.001 0.000 0.254 112 Y C 1.536 177.386 175.900 -0.083 0.000 1.176 112 Y CA -0.271 57.744 58.100 -0.142 0.000 1.195 112 Y CB 0.727 38.970 38.460 -0.361 0.000 1.190 112 Y HN 0.086 nan 8.280 nan 0.000 0.535 113 S N -0.320 115.443 115.700 0.106 0.000 2.500 113 S HA -0.231 4.239 4.470 -0.001 0.000 0.239 113 S C 1.450 176.109 174.600 0.097 0.000 0.989 113 S CA 1.598 59.857 58.200 0.098 0.000 0.951 113 S CB -0.674 62.578 63.200 0.086 0.000 0.759 113 S HN 0.698 nan 8.310 nan 0.000 0.523 114 H N 0.162 119.255 119.070 0.038 0.000 2.529 114 H HA 0.440 4.996 4.556 -0.001 0.000 0.277 114 H C 0.449 175.811 175.328 0.056 0.000 1.004 114 H CA -0.595 55.473 56.048 0.034 0.000 1.167 114 H CB -0.435 29.332 29.762 0.009 0.000 1.445 114 H HN 0.351 nan 8.280 nan 0.000 0.554 115 L N 1.470 122.491 121.223 -0.336 0.000 2.466 115 L HA 0.193 4.532 4.340 -0.001 0.000 0.257 115 L C 0.290 177.124 176.870 -0.060 0.000 1.189 115 L CA -0.075 54.625 54.840 -0.234 0.000 0.813 115 L CB 0.876 42.841 42.059 -0.156 0.000 1.118 115 L HN 0.227 nan 8.230 nan 0.000 0.471 116 Q N 0.880 120.665 119.800 -0.024 0.000 2.387 116 Q HA 0.376 4.716 4.340 -0.001 0.000 0.273 116 Q C -2.390 173.622 176.000 0.021 0.000 1.089 116 Q CA -2.120 53.689 55.803 0.010 0.000 0.824 116 Q CB 1.867 30.618 28.738 0.021 0.000 1.367 116 Q HN 0.298 nan 8.270 nan 0.000 0.443 117 P HA -0.180 nan 4.420 nan 0.000 0.257 117 P C 0.578 177.899 177.300 0.036 0.000 1.153 117 P CA 1.874 64.994 63.100 0.033 0.000 0.762 117 P CB 0.012 31.729 31.700 0.029 0.000 0.743 118 G N 2.512 111.337 108.800 0.042 0.000 2.217 118 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.246 118 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.246 118 G C 0.031 174.968 174.900 0.062 0.000 0.990 118 G CA -0.231 44.897 45.100 0.048 0.000 0.627 118 G HN 0.495 nan 8.290 nan 0.000 0.522 119 D N 0.611 121.045 120.400 0.056 0.000 2.488 119 D HA 0.345 4.985 4.640 -0.001 0.000 0.238 119 D C 0.369 176.747 176.300 0.130 0.000 1.138 119 D CA 0.794 54.834 54.000 0.066 0.000 0.873 119 D CB 0.248 41.064 40.800 0.027 0.000 1.183 119 D HN 0.574 nan 8.370 nan 0.000 0.458 120 H N 2.696 121.765 119.070 -0.002 0.000 3.021 120 H HA 0.186 4.742 4.556 -0.001 0.000 0.293 120 H C -0.482 174.841 175.328 -0.009 0.000 1.244 120 H CA -0.614 55.432 56.048 -0.003 0.000 1.596 120 H CB 0.135 29.903 29.762 0.009 0.000 1.720 120 H HN 0.191 nan 8.280 nan 0.000 0.537 121 L N 5.522 126.740 121.223 -0.009 0.000 2.505 121 L HA 0.013 4.353 4.340 -0.001 0.000 0.275 121 L C 1.693 178.445 176.870 -0.197 0.000 1.264 121 L CA 0.121 54.904 54.840 -0.095 0.000 1.148 121 L CB -0.070 41.958 42.059 -0.052 0.000 1.377 121 L HN 0.673 nan 8.230 nan 0.000 0.442 122 T N -3.895 110.439 114.554 -0.366 0.000 3.113 122 T HA -0.152 4.198 4.350 -0.001 0.000 0.263 122 T C 1.282 175.887 174.700 -0.158 0.000 1.143 122 T CA 0.725 62.609 62.100 -0.360 0.000 1.090 122 T CB -0.003 68.629 68.868 -0.394 0.000 0.922 122 T HN 0.455 nan 8.240 nan 0.000 0.521 123 D N 1.866 122.201 120.400 -0.108 0.000 2.117 123 D HA -0.024 4.616 4.640 -0.001 0.000 0.197 123 D C 0.904 177.183 176.300 -0.036 0.000 0.987 123 D CA 0.833 54.799 54.000 -0.056 0.000 0.829 123 D CB -0.117 40.667 40.800 -0.027 0.000 0.961 123 D HN 0.754 nan 8.370 nan 0.000 0.460 124 I N -2.083 118.472 120.570 -0.024 0.000 2.530 124 I HA 0.486 4.655 4.170 -0.001 0.000 0.297 124 I C -0.890 175.236 176.117 0.017 0.000 1.011 124 I CA -0.684 60.621 61.300 0.009 0.000 1.107 124 I CB 2.261 40.291 38.000 0.050 0.000 1.285 124 I HN -0.188 nan 8.210 nan 0.000 0.436 125 T N 7.048 121.622 114.554 0.033 0.000 2.847 125 T HA 0.555 4.904 4.350 -0.001 0.000 0.291 125 T C -0.907 173.850 174.700 0.095 0.000 0.998 125 T CA -0.541 61.592 62.100 0.054 0.000 0.967 125 T CB 0.945 69.816 68.868 0.004 0.000 0.954 125 T HN 0.498 nan 8.240 nan 0.000 0.441 126 L N 3.713 125.027 121.223 0.152 0.000 2.322 126 L HA 0.653 4.992 4.340 -0.001 0.000 0.269 126 L C 0.143 177.125 176.870 0.187 0.000 1.012 126 L CA -0.835 54.123 54.840 0.196 0.000 0.815 126 L CB 1.940 44.190 42.059 0.318 0.000 1.295 126 L HN 0.747 nan 8.230 nan 0.000 0.438 127 K N 1.326 121.836 120.400 0.183 0.000 2.394 127 K HA 0.598 4.918 4.320 -0.001 0.000 0.260 127 K C -0.535 176.220 176.600 0.258 0.000 0.967 127 K CA -0.450 55.975 56.287 0.229 0.000 0.855 127 K CB 2.211 34.767 32.500 0.092 0.000 1.101 127 K HN 0.442 nan 8.250 nan 0.000 0.433 128 V N -0.898 119.167 119.914 0.251 0.000 3.166 128 V HA 0.991 5.111 4.120 -0.001 0.000 0.317 128 V C -0.829 175.347 176.094 0.138 0.000 1.136 128 V CA -0.850 61.544 62.300 0.157 0.000 1.035 128 V CB 1.758 33.557 31.823 -0.040 0.000 1.110 128 V HN 0.804 nan 8.190 nan 0.000 0.450 129 A N -0.345 122.501 122.820 0.043 0.000 2.594 129 A HA 1.057 5.377 4.320 -0.001 0.000 0.295 129 A C -0.164 177.390 177.584 -0.049 0.000 1.071 129 A CA -0.061 51.938 52.037 -0.064 0.000 0.685 129 A CB 1.418 20.401 19.000 -0.028 0.000 1.285 129 A HN 2.542 nan 8.150 nan 0.000 0.405 130 G N -0.141 108.616 108.800 -0.072 0.000 2.342 130 G HA2 0.520 4.480 3.960 -0.001 0.000 0.297 130 G HA3 0.520 4.480 3.960 -0.001 0.000 0.297 130 G C -1.464 173.429 174.900 -0.011 0.000 1.313 130 G CA -0.754 44.329 45.100 -0.028 0.000 0.830 130 G HN 0.828 nan 8.290 nan 0.000 0.506 131 R N -0.137 120.399 120.500 0.060 0.000 2.312 131 R HA 0.591 4.931 4.340 -0.001 0.000 0.311 131 R C -0.212 176.210 176.300 0.203 0.000 1.004 131 R CA -0.728 55.443 56.100 0.118 0.000 0.902 131 R CB 0.745 31.166 30.300 0.201 0.000 1.073 131 R HN 0.399 nan 8.270 nan 0.000 0.457 132 I N 4.673 125.311 120.570 0.113 0.000 2.505 132 I HA 0.000 4.170 4.170 -0.001 0.000 0.287 132 I C 0.538 176.758 176.117 0.173 0.000 1.104 132 I CA 0.107 61.493 61.300 0.144 0.000 1.387 132 I CB 0.763 38.814 38.000 0.086 0.000 1.404 132 I HN 0.739 nan 8.210 nan 0.000 0.528 133 H N 4.569 123.673 119.070 0.057 0.000 2.595 133 H HA 0.479 5.035 4.556 -0.001 0.000 0.265 133 H C 0.141 175.498 175.328 0.049 0.000 0.953 133 H CA 0.313 56.388 56.048 0.044 0.000 1.197 133 H CB 0.570 30.351 29.762 0.031 0.000 1.438 133 H HN 0.643 nan 8.280 nan 0.000 0.531 134 A N 0.203 123.124 122.820 0.168 0.000 2.540 134 A HA 0.454 4.773 4.320 -0.001 0.000 0.297 134 A C -1.233 176.420 177.584 0.116 0.000 1.056 134 A CA -0.897 51.204 52.037 0.107 0.000 0.700 134 A CB 1.319 20.367 19.000 0.080 0.000 1.280 134 A HN 0.148 nan 8.150 nan 0.000 0.398 135 K N 2.060 122.495 120.400 0.058 0.000 2.339 135 K HA 0.606 4.926 4.320 -0.001 0.000 0.264 135 K C -0.699 175.842 176.600 -0.098 0.000 0.986 135 K CA -0.467 55.785 56.287 -0.059 0.000 0.866 135 K CB 0.963 33.476 32.500 0.022 0.000 1.103 135 K HN 0.706 nan 8.250 nan 0.000 0.441 136 R N 3.495 123.914 120.500 -0.134 0.000 2.468 136 R HA 0.379 4.718 4.340 -0.001 0.000 0.302 136 R C -1.403 174.909 176.300 0.019 0.000 1.041 136 R CA -0.417 55.665 56.100 -0.030 0.000 0.899 136 R CB 1.537 31.844 30.300 0.012 0.000 1.167 136 R HN 0.728 nan 8.270 nan 0.000 0.483 137 A N 2.520 125.328 122.820 -0.021 0.000 2.363 137 A HA 0.296 4.615 4.320 -0.001 0.000 0.270 137 A C 0.988 178.621 177.584 0.081 0.000 1.121 137 A CA -0.113 51.927 52.037 0.005 0.000 0.800 137 A CB 1.061 20.040 19.000 -0.035 0.000 1.052 137 A HN 0.939 nan 8.150 nan 0.000 0.493 138 S N 3.172 118.956 115.700 0.140 0.000 2.291 138 S HA 0.336 4.805 4.470 -0.001 0.000 0.185 138 S C 1.320 175.962 174.600 0.070 0.000 0.996 138 S CA 0.842 59.123 58.200 0.134 0.000 0.997 138 S CB -0.993 62.339 63.200 0.221 0.000 0.899 138 S HN 1.156 nan 8.310 nan 0.000 0.493 139 G N -0.153 108.685 108.800 0.063 0.000 3.137 139 G HA2 0.472 4.432 3.960 -0.001 0.000 0.163 139 G HA3 0.472 4.432 3.960 -0.001 0.000 0.163 139 G C 0.857 175.782 174.900 0.042 0.000 1.602 139 G CA -0.007 45.117 45.100 0.041 0.000 1.067 139 G HN 0.847 nan 8.290 nan 0.000 0.568 140 G N -1.373 107.455 108.800 0.045 0.000 3.062 140 G HA2 0.200 4.160 3.960 -0.001 0.000 0.228 140 G HA3 0.200 4.160 3.960 -0.001 0.000 0.228 140 G C 1.029 176.009 174.900 0.134 0.000 1.094 140 G CA 0.002 45.143 45.100 0.068 0.000 0.782 140 G HN 0.402 nan 8.290 nan 0.000 0.541 141 K N -0.260 120.185 120.400 0.075 0.000 2.455 141 K HA 0.377 4.697 4.320 -0.001 0.000 0.206 141 K C -1.020 175.548 176.600 -0.054 0.000 1.027 141 K CA -0.263 56.017 56.287 -0.012 0.000 1.113 141 K CB 0.976 33.415 32.500 -0.101 0.000 0.850 141 K HN 0.206 nan 8.250 nan 0.000 0.503 142 L N 0.616 121.884 121.223 0.074 0.000 2.482 142 L HA 0.565 4.905 4.340 -0.001 0.000 0.263 142 L C -1.871 174.970 176.870 -0.049 0.000 0.957 142 L CA -0.729 54.098 54.840 -0.022 0.000 0.836 142 L CB 2.019 44.026 42.059 -0.086 0.000 1.324 142 L HN 0.056 nan 8.230 nan 0.000 0.406 143 I N 3.231 123.674 120.570 -0.212 0.000 2.775 143 I HA 0.552 4.721 4.170 -0.001 0.000 0.295 143 I C -1.714 174.081 176.117 -0.537 0.000 1.287 143 I CA -0.322 60.792 61.300 -0.309 0.000 1.029 143 I CB 1.849 39.660 38.000 -0.315 0.000 1.282 143 I HN 0.543 nan 8.210 nan 0.000 0.426 144 F N 6.618 126.414 119.950 -0.257 0.000 2.426 144 F HA 0.489 5.016 4.527 -0.000 0.000 0.348 144 F C -0.951 174.675 175.800 -0.291 0.000 1.124 144 F CA -0.408 57.488 58.000 -0.173 0.000 1.008 144 F CB 1.157 40.106 39.000 -0.084 0.000 1.139 144 F HN 0.211 nan 8.300 nan 0.000 0.452 145 Y N 1.470 121.850 120.300 0.134 0.000 2.335 145 Y HA 0.241 4.791 4.550 -0.000 0.000 0.338 145 Y C -0.010 175.942 175.900 0.087 0.000 0.977 145 Y CA -1.020 57.129 58.100 0.081 0.000 1.114 145 Y CB 1.222 39.697 38.460 0.025 0.000 1.182 145 Y HN 0.424 nan 8.280 nan 0.000 0.463 146 D N 4.179 124.715 120.400 0.227 0.000 2.422 146 D HA 0.127 4.767 4.640 -0.001 0.000 0.227 146 D C -1.242 175.142 176.300 0.139 0.000 1.190 146 D CA -0.250 53.841 54.000 0.152 0.000 0.905 146 D CB 0.446 41.320 40.800 0.123 0.000 1.034 146 D HN 0.368 nan 8.370 nan 0.000 0.507 147 L N 4.657 125.931 121.223 0.085 0.000 2.276 147 L HA 0.410 4.750 4.340 -0.001 0.000 0.286 147 L C 0.035 176.890 176.870 -0.026 0.000 1.061 147 L CA -0.068 54.796 54.840 0.039 0.000 0.807 147 L CB 0.581 42.636 42.059 -0.006 0.000 1.177 147 L HN 0.268 nan 8.230 nan 0.000 0.429 148 R N 3.473 123.938 120.500 -0.058 0.000 2.854 148 R HA 0.915 5.255 4.340 -0.001 0.000 0.271 148 R C -0.840 175.408 176.300 -0.087 0.000 0.994 148 R CA -1.031 54.960 56.100 -0.182 0.000 0.945 148 R CB 2.132 32.060 30.300 -0.619 0.000 1.194 148 R HN 0.802 nan 8.270 nan 0.000 0.476 149 G N 0.229 108.984 108.800 -0.076 0.000 2.443 149 G HA2 0.234 4.194 3.960 -0.001 0.000 0.303 149 G HA3 0.234 4.194 3.960 -0.001 0.000 0.303 149 G C -0.873 174.022 174.900 -0.009 0.000 1.613 149 G CA -0.844 44.244 45.100 -0.020 0.000 0.879 149 G HN 0.652 nan 8.290 nan 0.000 0.632 150 E N -0.548 119.657 120.200 0.008 0.000 2.868 150 E HA -0.195 4.155 4.350 -0.001 0.000 0.278 150 E C 1.447 178.055 176.600 0.014 0.000 1.009 150 E CA 1.563 57.974 56.400 0.019 0.000 0.856 150 E CB -1.362 28.356 29.700 0.030 0.000 1.428 150 E HN 2.575 nan 8.360 nan 0.000 0.423 151 G N -1.716 107.083 108.800 -0.002 0.000 2.148 151 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.254 151 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.254 151 G C 0.293 175.188 174.900 -0.009 0.000 0.981 151 G CA 0.306 45.403 45.100 -0.004 0.000 0.670 151 G HN 0.432 nan 8.290 nan 0.000 0.528 152 V N 0.151 120.055 119.914 -0.017 0.000 3.155 152 V HA 0.907 5.027 4.120 -0.001 0.000 0.313 152 V C 0.100 176.172 176.094 -0.035 0.000 1.162 152 V CA -0.175 62.122 62.300 -0.006 0.000 1.048 152 V CB 2.229 34.067 31.823 0.025 0.000 1.092 152 V HN 0.692 nan 8.190 nan 0.000 0.447 153 K N 1.220 121.611 120.400 -0.014 0.000 2.508 153 K HA 0.821 5.141 4.320 -0.001 0.000 0.260 153 K C -2.276 174.328 176.600 0.007 0.000 0.949 153 K CA -0.745 55.525 56.287 -0.028 0.000 0.834 153 K CB 2.570 35.045 32.500 -0.042 0.000 1.365 153 K HN 0.450 nan 8.250 nan 0.000 0.437 154 L N 1.439 122.658 121.223 -0.007 0.000 2.464 154 L HA 0.310 4.650 4.340 -0.001 0.000 0.266 154 L C -1.190 175.689 176.870 0.014 0.000 0.965 154 L CA -0.184 54.652 54.840 -0.007 0.000 0.833 154 L CB 2.325 44.318 42.059 -0.110 0.000 1.296 154 L HN 0.881 nan 8.230 nan 0.000 0.405 155 Q N 3.460 123.293 119.800 0.056 0.000 2.288 155 Q HA 0.526 4.866 4.340 -0.001 0.000 0.258 155 Q C -1.428 174.632 176.000 0.101 0.000 0.957 155 Q CA -0.566 55.301 55.803 0.106 0.000 0.919 155 Q CB 1.206 30.031 28.738 0.145 0.000 1.185 155 Q HN 0.622 nan 8.270 nan 0.000 0.408 156 V N 6.280 126.278 119.914 0.140 0.000 2.385 156 V HA 0.202 4.321 4.120 -0.001 0.000 0.269 156 V C 0.174 176.345 176.094 0.128 0.000 1.043 156 V CA -0.225 62.157 62.300 0.137 0.000 0.906 156 V CB 0.991 32.928 31.823 0.189 0.000 0.995 156 V HN 0.910 nan 8.190 nan 0.000 0.467 157 M N 5.275 124.900 119.600 0.042 0.000 2.289 157 M HA 0.527 5.006 4.480 -0.001 0.000 0.354 157 M C 0.154 176.384 176.300 -0.116 0.000 1.210 157 M CA -0.452 54.763 55.300 -0.143 0.000 1.174 157 M CB 0.525 33.069 32.600 -0.094 0.000 1.297 157 M HN 0.758 nan 8.290 nan 0.000 0.423 158 A N 4.355 127.129 122.820 -0.075 0.000 2.276 158 A HA 0.532 4.852 4.320 -0.001 0.000 0.300 158 A C -0.568 177.079 177.584 0.104 0.000 1.235 158 A CA -0.549 51.579 52.037 0.153 0.000 0.867 158 A CB 0.140 19.341 19.000 0.335 0.000 1.137 158 A HN 0.912 nan 8.150 nan 0.000 0.527 159 N N 0.530 119.238 118.700 0.013 0.000 2.262 159 N HA 0.351 5.091 4.740 -0.001 0.000 0.295 159 N C 0.408 175.538 175.510 -0.633 0.000 1.161 159 N CA -0.067 52.824 53.050 -0.265 0.000 0.767 159 N CB 1.750 40.113 38.487 -0.207 0.000 1.499 159 N HN 0.182 nan 8.380 nan 0.000 0.476 160 S N 0.248 115.309 115.700 -1.064 0.000 2.402 160 S HA -0.017 4.452 4.470 -0.001 0.000 0.229 160 S C 1.565 175.910 174.600 -0.424 0.000 1.021 160 S CA 0.776 58.257 58.200 -1.197 0.000 0.974 160 S CB -0.302 62.369 63.200 -0.882 0.000 0.800 160 S HN 0.515 nan 8.310 nan 0.000 0.484 161 R N 0.961 121.307 120.500 -0.257 0.000 2.115 161 R HA 0.083 4.423 4.340 -0.001 0.000 0.230 161 R C 1.481 177.767 176.300 -0.024 0.000 1.111 161 R CA 1.347 57.386 56.100 -0.102 0.000 0.976 161 R CB -0.813 29.445 30.300 -0.070 0.000 0.870 161 R HN 0.545 nan 8.270 nan 0.000 0.445 162 N N -1.153 117.537 118.700 -0.017 0.000 2.405 162 N HA -0.058 4.682 4.740 -0.001 0.000 0.175 162 N C 0.108 175.699 175.510 0.135 0.000 1.051 162 N CA -0.105 52.995 53.050 0.082 0.000 0.899 162 N CB 0.113 38.648 38.487 0.079 0.000 1.000 162 N HN 0.058 nan 8.380 nan 0.000 0.451 163 Y N 2.422 122.708 120.300 -0.024 0.000 2.457 163 Y HA -0.053 4.497 4.550 -0.001 0.000 0.341 163 Y C 1.601 177.453 175.900 -0.079 0.000 1.240 163 Y CA 0.237 58.332 58.100 -0.008 0.000 1.437 163 Y CB 0.621 39.158 38.460 0.129 0.000 1.328 163 Y HN -0.176 nan 8.280 nan 0.000 0.588 164 K N 1.108 121.094 120.400 -0.690 0.000 2.108 164 K HA -0.281 4.039 4.320 -0.001 0.000 0.219 164 K C 0.100 176.670 176.600 -0.051 0.000 1.054 164 K CA 2.142 58.089 56.287 -0.567 0.000 0.945 164 K CB -0.287 31.774 32.500 -0.731 0.000 0.728 164 K HN 0.732 nan 8.250 nan 0.000 0.462 165 S N -2.671 113.108 115.700 0.132 0.000 2.595 165 S HA 0.176 4.646 4.470 -0.001 0.000 0.270 165 S C 0.122 174.838 174.600 0.193 0.000 1.145 165 S CA -1.013 57.266 58.200 0.130 0.000 0.825 165 S CB 1.502 64.753 63.200 0.085 0.000 1.107 165 S HN 0.177 nan 8.310 nan 0.000 0.461 166 E N 0.926 121.193 120.200 0.111 0.000 2.152 166 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 166 E C 1.336 178.022 176.600 0.144 0.000 0.983 166 E CA 1.112 57.574 56.400 0.102 0.000 0.818 166 E CB -0.075 29.649 29.700 0.040 0.000 0.758 166 E HN 0.755 nan 8.360 nan 0.000 0.467 167 E N 1.172 121.435 120.200 0.105 0.000 2.047 167 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 167 E C 1.940 178.598 176.600 0.096 0.000 0.987 167 E CA 0.932 57.380 56.400 0.081 0.000 0.799 167 E CB 0.027 29.752 29.700 0.042 0.000 0.752 167 E HN 0.275 nan 8.360 nan 0.000 0.449 168 E N 0.061 120.335 120.200 0.123 0.000 2.204 168 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 168 E C 1.752 178.374 176.600 0.036 0.000 0.989 168 E CA 0.471 56.958 56.400 0.146 0.000 0.824 168 E CB -0.101 29.741 29.700 0.236 0.000 0.756 168 E HN 0.188 nan 8.360 nan 0.000 0.477 169 F N 1.307 121.144 119.950 -0.188 0.000 2.102 169 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 169 F C 2.139 177.768 175.800 -0.285 0.000 1.105 169 F CA 1.055 58.737 58.000 -0.529 0.000 1.239 169 F CB -0.110 38.691 39.000 -0.332 0.000 0.991 169 F HN -0.049 nan 8.300 nan 0.000 0.474 170 I N -0.053 120.483 120.570 -0.057 0.000 2.226 170 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 170 I C 2.409 178.441 176.117 -0.143 0.000 1.100 170 I CA 1.950 63.181 61.300 -0.114 0.000 1.374 170 I CB -0.735 37.277 38.000 0.020 0.000 1.057 170 I HN 0.292 nan 8.210 nan 0.000 0.413 171 H N -0.316 118.663 119.070 -0.152 0.000 2.321 171 H HA -0.177 4.379 4.556 -0.001 0.000 0.300 171 H C 2.030 177.261 175.328 -0.161 0.000 1.087 171 H CA 2.353 58.328 56.048 -0.121 0.000 1.319 171 H CB -0.175 29.546 29.762 -0.069 0.000 1.379 171 H HN 0.359 nan 8.280 nan 0.000 0.501 172 I N 0.677 121.153 120.570 -0.157 0.000 2.252 172 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 172 I C 1.439 177.393 176.117 -0.272 0.000 1.102 172 I CA 1.281 62.452 61.300 -0.217 0.000 1.385 172 I CB -0.494 37.385 38.000 -0.203 0.000 1.064 172 I HN 0.332 nan 8.210 nan 0.000 0.414 173 N N 0.893 119.381 118.700 -0.354 0.000 2.244 173 N HA -0.127 4.613 4.740 -0.001 0.000 0.183 173 N C 1.484 176.882 175.510 -0.188 0.000 1.016 173 N CA 0.954 53.848 53.050 -0.260 0.000 0.866 173 N CB -0.605 37.629 38.487 -0.422 0.000 0.980 173 N HN 0.410 nan 8.380 nan 0.000 0.430 174 N N 1.080 119.646 118.700 -0.223 0.000 2.270 174 N HA -0.102 4.638 4.740 -0.001 0.000 0.181 174 N C 1.621 177.013 175.510 -0.196 0.000 1.016 174 N CA 0.655 53.591 53.050 -0.189 0.000 0.870 174 N CB -0.074 38.295 38.487 -0.197 0.000 0.979 174 N HN 0.407 nan 8.380 nan 0.000 0.431 175 K N 0.479 120.726 120.400 -0.254 0.000 2.103 175 K HA 0.026 4.345 4.320 -0.001 0.000 0.204 175 K C 0.372 176.878 176.600 -0.157 0.000 1.052 175 K CA 0.307 56.454 56.287 -0.233 0.000 0.945 175 K CB 0.099 32.423 32.500 -0.293 0.000 0.722 175 K HN 0.067 nan 8.250 nan 0.000 0.443 176 L N 2.311 123.459 121.223 -0.124 0.000 2.436 176 L HA 0.226 4.565 4.340 -0.001 0.000 0.265 176 L C 0.330 177.200 176.870 0.000 0.000 1.168 176 L CA -0.464 54.330 54.840 -0.075 0.000 0.815 176 L CB 0.860 42.867 42.059 -0.087 0.000 1.109 176 L HN 0.174 nan 8.230 nan 0.000 0.462 177 R N 1.258 121.771 120.500 0.021 0.000 2.764 177 R HA 0.342 4.682 4.340 -0.001 0.000 0.270 177 R C -0.925 175.427 176.300 0.086 0.000 1.014 177 R CA -1.171 54.976 56.100 0.078 0.000 0.904 177 R CB 1.696 32.061 30.300 0.107 0.000 1.236 177 R HN 0.541 nan 8.270 nan 0.000 0.466 178 R N 0.130 120.687 120.500 0.095 0.000 2.537 178 R HA 0.060 4.399 4.340 -0.001 0.000 0.281 178 R C 0.814 177.128 176.300 0.024 0.000 0.988 178 R CA 2.204 58.335 56.100 0.052 0.000 1.077 178 R CB -0.116 30.197 30.300 0.020 0.000 0.932 178 R HN 0.869 nan 8.270 nan 0.000 0.409 179 G N 2.805 111.590 108.800 -0.025 0.000 2.308 179 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.221 179 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.221 179 G C -0.385 174.514 174.900 -0.002 0.000 1.032 179 G CA 0.116 45.198 45.100 -0.031 0.000 0.623 179 G HN 0.682 nan 8.290 nan 0.000 0.506 180 D N 1.822 122.221 120.400 -0.001 0.000 2.472 180 D HA 0.367 5.007 4.640 -0.001 0.000 0.237 180 D C 1.060 177.332 176.300 -0.047 0.000 1.141 180 D CA 0.078 54.058 54.000 -0.033 0.000 0.875 180 D CB 0.558 41.315 40.800 -0.071 0.000 1.192 180 D HN 0.230 nan 8.370 nan 0.000 0.450 181 I N 3.606 124.142 120.570 -0.056 0.000 2.441 181 I HA 0.271 4.440 4.170 -0.001 0.000 0.287 181 I C 0.659 176.688 176.117 -0.148 0.000 1.049 181 I CA -0.310 60.946 61.300 -0.074 0.000 1.381 181 I CB -0.053 37.919 38.000 -0.047 0.000 1.409 181 I HN 0.290 nan 8.210 nan 0.000 0.523 182 I N 1.888 122.342 120.570 -0.192 0.000 2.865 182 I HA 0.852 5.021 4.170 -0.001 0.000 0.302 182 I C -0.048 175.821 176.117 -0.413 0.000 1.140 182 I CA -0.858 60.271 61.300 -0.286 0.000 1.021 182 I CB 2.344 40.169 38.000 -0.291 0.000 1.233 182 I HN 0.489 nan 8.210 nan 0.000 0.427 183 G N 3.229 111.641 108.800 -0.648 0.000 2.356 183 G HA2 0.615 4.575 3.960 -0.001 0.000 0.322 183 G HA3 0.615 4.575 3.960 -0.001 0.000 0.322 183 G C -1.044 173.589 174.900 -0.444 0.000 1.125 183 G CA -0.620 43.795 45.100 -1.142 0.000 0.885 183 G HN 0.494 nan 8.290 nan 0.000 0.467 184 V N 2.149 121.989 119.914 -0.124 0.000 2.483 184 V HA 0.379 4.499 4.120 -0.001 0.000 0.297 184 V C -0.146 176.077 176.094 0.215 0.000 1.027 184 V CA -0.728 61.600 62.300 0.048 0.000 0.855 184 V CB 1.472 33.285 31.823 -0.017 0.000 0.995 184 V HN 0.826 nan 8.190 nan 0.000 0.424 185 Q N 3.095 123.029 119.800 0.223 0.000 2.325 185 Q HA 0.715 5.055 4.340 -0.001 0.000 0.262 185 Q C -0.118 175.993 176.000 0.185 0.000 0.968 185 Q CA -0.115 55.820 55.803 0.221 0.000 0.877 185 Q CB 1.746 30.627 28.738 0.239 0.000 1.253 185 Q HN 1.000 nan 8.270 nan 0.000 0.448 186 G N 2.709 111.607 108.800 0.164 0.000 2.488 186 G HA2 0.211 4.171 3.960 -0.001 0.000 0.301 186 G HA3 0.211 4.171 3.960 -0.001 0.000 0.301 186 G C -1.612 173.382 174.900 0.156 0.000 1.339 186 G CA -0.836 44.361 45.100 0.162 0.000 0.803 186 G HN 0.613 nan 8.290 nan 0.000 0.482 187 N N 1.044 119.849 118.700 0.176 0.000 2.430 187 N HA 0.513 5.252 4.740 -0.001 0.000 0.292 187 N C -2.791 172.817 175.510 0.163 0.000 1.051 187 N CA -1.137 52.011 53.050 0.163 0.000 0.917 187 N CB 1.772 40.398 38.487 0.232 0.000 1.164 187 N HN 0.107 nan 8.380 nan 0.000 0.484 188 P HA 0.249 nan 4.420 nan 0.000 0.269 188 P C 0.041 177.354 177.300 0.021 0.000 1.215 188 P CA -0.029 63.034 63.100 -0.062 0.000 0.780 188 P CB 0.662 31.817 31.700 -0.909 0.000 0.898 189 G N 0.680 109.516 108.800 0.059 0.000 2.550 189 G HA2 0.569 4.529 3.960 -0.001 0.000 0.293 189 G HA3 0.569 4.529 3.960 -0.001 0.000 0.293 189 G C -1.905 173.035 174.900 0.067 0.000 1.402 189 G CA -0.600 44.544 45.100 0.074 0.000 0.784 189 G HN 0.332 nan 8.290 nan 0.000 0.482 190 K N 0.211 120.645 120.400 0.058 0.000 2.498 190 K HA 0.567 4.887 4.320 -0.001 0.000 0.254 190 K C -0.156 176.480 176.600 0.060 0.000 0.933 190 K CA -0.645 55.678 56.287 0.061 0.000 0.806 190 K CB 2.319 34.847 32.500 0.046 0.000 1.301 190 K HN 0.840 nan 8.250 nan 0.000 0.432 191 T N -0.510 114.088 114.554 0.074 0.000 2.828 191 T HA 0.180 4.529 4.350 -0.001 0.000 0.290 191 T C 1.195 175.929 174.700 0.056 0.000 1.019 191 T CA -0.667 61.481 62.100 0.080 0.000 1.031 191 T CB 0.767 69.702 68.868 0.112 0.000 1.001 191 T HN 0.369 nan 8.240 nan 0.000 0.531 192 K N 1.071 121.502 120.400 0.052 0.000 2.211 192 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 192 K C 1.829 178.446 176.600 0.028 0.000 1.047 192 K CA 1.374 57.684 56.287 0.037 0.000 0.935 192 K CB -0.340 32.181 32.500 0.035 0.000 0.728 192 K HN 0.680 nan 8.250 nan 0.000 0.452 193 K N -0.547 119.869 120.400 0.025 0.000 2.432 193 K HA 0.024 4.344 4.320 -0.001 0.000 0.196 193 K C 0.966 177.577 176.600 0.018 0.000 1.038 193 K CA 0.646 56.940 56.287 0.012 0.000 0.986 193 K CB 0.207 32.702 32.500 -0.009 0.000 0.782 193 K HN 0.347 nan 8.250 nan 0.000 0.485 194 G N 1.653 110.471 108.800 0.031 0.000 2.144 194 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 194 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 194 G C -0.621 174.305 174.900 0.044 0.000 0.988 194 G CA -0.444 44.677 45.100 0.035 0.000 0.659 194 G HN 0.320 nan 8.290 nan 0.000 0.522 195 E N 0.111 120.342 120.200 0.052 0.000 2.167 195 E HA 0.484 4.833 4.350 -0.001 0.000 0.284 195 E C 0.311 176.966 176.600 0.091 0.000 1.016 195 E CA -0.894 55.545 56.400 0.066 0.000 0.817 195 E CB 1.702 31.437 29.700 0.059 0.000 1.080 195 E HN 0.222 nan 8.360 nan 0.000 0.397 196 L N 3.001 124.289 121.223 0.108 0.000 2.540 196 L HA 0.008 4.348 4.340 -0.001 0.000 0.276 196 L C -0.563 176.408 176.870 0.168 0.000 1.212 196 L CA 1.074 56.007 54.840 0.154 0.000 0.893 196 L CB 0.365 42.547 42.059 0.204 0.000 1.138 196 L HN 0.403 nan 8.230 nan 0.000 0.491 197 S N 4.639 120.446 115.700 0.179 0.000 2.627 197 S HA 0.631 5.101 4.470 -0.001 0.000 0.283 197 S C -1.003 173.690 174.600 0.155 0.000 1.127 197 S CA -0.623 57.659 58.200 0.136 0.000 0.863 197 S CB 1.756 65.020 63.200 0.106 0.000 1.121 197 S HN 0.643 nan 8.310 nan 0.000 0.479 198 I N 2.003 122.607 120.570 0.056 0.000 2.433 198 I HA 0.496 4.666 4.170 -0.001 0.000 0.292 198 I C -1.593 174.557 176.117 0.054 0.000 1.001 198 I CA -1.018 60.318 61.300 0.060 0.000 1.119 198 I CB 0.711 38.651 38.000 -0.100 0.000 1.289 198 I HN 0.450 nan 8.210 nan 0.000 0.438 199 I N 9.081 129.690 120.570 0.065 0.000 2.306 199 I HA 0.384 4.554 4.170 -0.001 0.000 0.288 199 I C -2.318 173.869 176.117 0.116 0.000 1.036 199 I CA -2.891 58.426 61.300 0.029 0.000 1.221 199 I CB 0.327 38.238 38.000 -0.149 0.000 1.385 199 I HN 0.298 nan 8.210 nan 0.000 0.472 200 P HA 0.075 nan 4.420 nan 0.000 0.271 200 P C 0.279 177.678 177.300 0.164 0.000 1.216 200 P CA 0.158 63.367 63.100 0.182 0.000 0.771 200 P CB 0.694 32.555 31.700 0.269 0.000 0.864 201 Y N 2.961 123.235 120.300 -0.043 0.000 2.347 201 Y HA 0.177 4.726 4.550 -0.001 0.000 0.294 201 Y C 0.596 176.140 175.900 -0.594 0.000 1.117 201 Y CA 0.652 58.631 58.100 -0.201 0.000 1.184 201 Y CB 0.802 39.198 38.460 -0.107 0.000 1.047 201 Y HN 0.349 nan 8.280 nan 0.000 0.546 202 E N 0.419 120.374 120.200 -0.407 0.000 2.335 202 E HA 0.419 4.769 4.350 -0.001 0.000 0.280 202 E C -1.887 174.720 176.600 0.011 0.000 0.918 202 E CA -0.623 55.492 56.400 -0.473 0.000 0.765 202 E CB 1.580 31.089 29.700 -0.319 0.000 1.218 202 E HN 0.197 nan 8.360 nan 0.000 0.425 203 I N 2.690 123.368 120.570 0.181 0.000 2.465 203 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 203 I C -0.707 175.425 176.117 0.025 0.000 1.014 203 I CA -0.627 60.724 61.300 0.085 0.000 1.093 203 I CB 2.330 40.356 38.000 0.044 0.000 1.267 203 I HN 0.415 nan 8.210 nan 0.000 0.431 204 T N 6.458 120.968 114.554 -0.073 0.000 2.812 204 T HA 0.342 4.692 4.350 -0.001 0.000 0.282 204 T C -0.451 174.150 174.700 -0.164 0.000 0.990 204 T CA -0.455 61.601 62.100 -0.073 0.000 0.960 204 T CB 1.510 70.372 68.868 -0.010 0.000 0.948 204 T HN 0.261 nan 8.240 nan 0.000 0.438 205 L N 4.852 125.995 121.223 -0.134 0.000 2.500 205 L HA 0.261 4.601 4.340 -0.001 0.000 0.272 205 L C 0.590 177.359 176.870 -0.168 0.000 1.149 205 L CA 0.327 55.065 54.840 -0.170 0.000 0.897 205 L CB -0.280 41.678 42.059 -0.167 0.000 1.178 205 L HN 0.739 nan 8.230 nan 0.000 0.473 206 L N 2.850 123.963 121.223 -0.183 0.000 2.253 206 L HA 0.250 4.589 4.340 -0.001 0.000 0.205 206 L C 0.616 177.418 176.870 -0.113 0.000 1.078 206 L CA 0.434 55.193 54.840 -0.135 0.000 0.805 206 L CB 0.003 41.974 42.059 -0.147 0.000 0.963 206 L HN 0.746 nan 8.230 nan 0.000 0.459 207 S N -0.052 115.562 115.700 -0.144 0.000 2.428 207 S HA 0.273 4.743 4.470 -0.001 0.000 0.269 207 S C -2.769 171.764 174.600 -0.111 0.000 1.026 207 S CA -0.944 57.187 58.200 -0.115 0.000 1.019 207 S CB 1.230 64.483 63.200 0.087 0.000 1.191 207 S HN -0.173 nan 8.310 nan 0.000 0.429 208 P HA 0.178 nan 4.420 nan 0.000 0.268 208 P C -0.123 177.194 177.300 0.029 0.000 1.205 208 P CA -0.295 62.743 63.100 -0.103 0.000 0.771 208 P CB 0.412 32.013 31.700 -0.166 0.000 0.858 209 C N 5.288 124.621 119.300 0.055 0.000 2.303 209 C HA 0.260 4.719 4.460 -0.001 0.000 0.341 209 C C 1.877 176.967 174.990 0.166 0.000 1.244 209 C CA -0.407 58.685 59.018 0.123 0.000 1.765 209 C CB -1.832 25.972 27.740 0.108 0.000 2.379 209 C HN 0.537 nan 8.230 nan 0.000 0.530 210 L N 4.118 125.449 121.223 0.180 0.000 2.554 210 L HA 0.168 4.508 4.340 -0.001 0.000 0.226 210 L C 0.548 177.515 176.870 0.161 0.000 1.137 210 L CA 0.558 55.473 54.840 0.125 0.000 0.863 210 L CB -0.615 41.505 42.059 0.103 0.000 0.985 210 L HN 0.746 nan 8.230 nan 0.000 0.451 211 H N -1.482 117.789 119.070 0.334 0.000 2.670 211 H HA 0.427 4.983 4.556 -0.001 0.000 0.361 211 H C -0.270 175.071 175.328 0.022 0.000 1.169 211 H CA -0.774 55.418 56.048 0.241 0.000 1.198 211 H CB 1.466 31.286 29.762 0.097 0.000 1.700 211 H HN -0.123 nan 8.280 nan 0.000 0.542 212 M N 2.387 121.930 119.600 -0.095 0.000 2.188 212 M HA 0.147 4.627 4.480 -0.001 0.000 0.354 212 M C -0.632 175.587 176.300 -0.136 0.000 1.342 212 M CA -0.040 55.040 55.300 -0.367 0.000 1.117 212 M CB 0.436 32.773 32.600 -0.438 0.000 1.670 212 M HN 0.240 nan 8.290 nan 0.000 0.466 213 L N 5.040 126.185 121.223 -0.130 0.000 2.436 213 L HA 0.338 4.678 4.340 -0.001 0.000 0.265 213 L C -1.707 175.102 176.870 -0.101 0.000 1.168 213 L CA -1.766 53.017 54.840 -0.095 0.000 0.815 213 L CB 0.188 42.182 42.059 -0.108 0.000 1.109 213 L HN 0.493 nan 8.230 nan 0.000 0.462 224 E N 1.675 121.741 120.200 -0.223 0.000 2.347 224 E HA -0.029 4.320 4.350 -0.001 0.000 0.196 224 E C 0.829 177.368 176.600 -0.102 0.000 1.008 224 E CA 1.732 58.090 56.400 -0.070 0.000 0.852 224 E CB -0.064 29.664 29.700 0.047 0.000 0.783 224 E HN 0.130 nan 8.360 nan 0.000 0.505 225 T N 0.656 115.112 114.554 -0.163 0.000 2.896 225 T HA -0.005 4.344 4.350 -0.001 0.000 0.263 225 T C 1.709 176.293 174.700 -0.194 0.000 1.050 225 T CA 1.049 63.062 62.100 -0.146 0.000 1.140 225 T CB -0.095 68.692 68.868 -0.134 0.000 0.877 225 T HN 0.226 nan 8.240 nan 0.000 0.457 226 R N 0.167 120.492 120.500 -0.293 0.000 2.096 226 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 226 R C 2.079 178.284 176.300 -0.158 0.000 1.127 226 R CA 1.273 57.196 56.100 -0.295 0.000 0.968 226 R CB -0.361 29.707 30.300 -0.386 0.000 0.861 226 R HN 0.418 nan 8.270 nan 0.000 0.440 227 Y N 0.324 120.597 120.300 -0.044 0.000 2.365 227 Y HA 0.069 4.618 4.550 -0.001 0.000 0.293 227 Y C 2.116 178.011 175.900 -0.009 0.000 1.119 227 Y CA 0.410 58.495 58.100 -0.024 0.000 1.203 227 Y CB -0.198 38.272 38.460 0.016 0.000 1.026 227 Y HN -0.081 nan 8.280 nan 0.000 0.549 228 R N 0.070 120.637 120.500 0.113 0.000 2.210 228 R HA 0.060 4.400 4.340 -0.001 0.000 0.203 228 R C 0.037 176.350 176.300 0.022 0.000 1.010 228 R CA 0.609 56.761 56.100 0.086 0.000 1.008 228 R CB 0.051 30.381 30.300 0.050 0.000 0.923 228 R HN 0.359 nan 8.270 nan 0.000 0.469 229 Q N 0.309 120.031 119.800 -0.131 0.000 3.122 229 Q HA 0.183 4.523 4.340 -0.001 0.000 0.282 229 Q C -0.019 175.689 176.000 -0.486 0.000 0.947 229 Q CA -0.250 55.286 55.803 -0.445 0.000 0.812 229 Q CB 1.723 30.097 28.738 -0.606 0.000 1.333 229 Q HN -0.095 nan 8.270 nan 0.000 0.430 230 R N 0.722 121.079 120.500 -0.239 0.000 2.189 230 R HA -0.165 4.174 4.340 -0.001 0.000 0.223 230 R C 1.432 177.619 176.300 -0.188 0.000 1.092 230 R CA 1.739 57.699 56.100 -0.232 0.000 0.989 230 R CB -0.159 29.875 30.300 -0.445 0.000 0.876 230 R HN 0.620 nan 8.270 nan 0.000 0.457 231 Y N -1.832 118.453 120.300 -0.026 0.000 2.293 231 Y HA 0.037 4.587 4.550 0.000 0.000 0.291 231 Y C 1.666 177.551 175.900 -0.026 0.000 1.137 231 Y CA 0.639 58.731 58.100 -0.012 0.000 1.202 231 Y CB -0.580 37.902 38.460 0.036 0.000 0.990 231 Y HN -0.078 nan 8.280 nan 0.000 0.537 232 L N 0.396 121.364 121.223 -0.426 0.000 2.005 232 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 232 L C 2.308 179.079 176.870 -0.165 0.000 1.072 232 L CA 1.844 56.540 54.840 -0.241 0.000 0.744 232 L CB -0.665 41.193 42.059 -0.336 0.000 0.895 232 L HN 0.223 nan 8.230 nan 0.000 0.433 233 D N 0.478 120.754 120.400 -0.206 0.000 2.149 233 D HA -0.222 4.418 4.640 -0.001 0.000 0.194 233 D C 2.266 178.470 176.300 -0.160 0.000 1.001 233 D CA 1.492 55.383 54.000 -0.180 0.000 0.849 233 D CB -0.045 40.651 40.800 -0.175 0.000 0.939 233 D HN 0.185 nan 8.370 nan 0.000 0.449 234 L N -0.306 120.849 121.223 -0.113 0.000 2.156 234 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 234 L C 2.530 179.386 176.870 -0.024 0.000 1.095 234 L CA 0.327 55.123 54.840 -0.074 0.000 0.770 234 L CB -0.129 41.903 42.059 -0.044 0.000 0.914 234 L HN 0.107 nan 8.230 nan 0.000 0.439 235 I N -0.454 120.125 120.570 0.014 0.000 2.179 235 I HA -0.317 3.853 4.170 -0.001 0.000 0.242 235 I C 2.071 178.256 176.117 0.113 0.000 1.088 235 I CA 1.554 62.909 61.300 0.091 0.000 1.357 235 I CB -0.011 38.039 38.000 0.083 0.000 1.051 235 I HN 0.202 nan 8.210 nan 0.000 0.409 236 L N -0.862 120.373 121.223 0.019 0.000 2.408 236 L HA 0.115 4.454 4.340 -0.001 0.000 0.215 236 L C 0.184 177.039 176.870 -0.025 0.000 1.081 236 L CA 0.255 55.108 54.840 0.022 0.000 0.840 236 L CB -0.103 41.944 42.059 -0.019 0.000 1.002 236 L HN 0.152 nan 8.230 nan 0.000 0.468 237 N N 0.440 119.063 118.700 -0.127 0.000 2.511 237 N HA 0.098 4.837 4.740 -0.001 0.000 0.249 237 N C -0.324 175.011 175.510 -0.292 0.000 0.971 237 N CA -0.206 52.692 53.050 -0.253 0.000 0.938 237 N CB 1.709 39.866 38.487 -0.549 0.000 1.131 237 N HN -0.057 nan 8.380 nan 0.000 0.505 238 D N 0.558 120.895 120.400 -0.106 0.000 2.264 238 D HA -0.112 4.527 4.640 -0.001 0.000 0.208 238 D C 1.664 177.955 176.300 -0.015 0.000 0.966 238 D CA 0.811 54.786 54.000 -0.041 0.000 0.864 238 D CB -0.033 40.780 40.800 0.021 0.000 0.933 238 D HN 0.642 nan 8.370 nan 0.000 0.499 239 F N -0.602 119.360 119.950 0.021 0.000 2.365 239 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 239 F C 1.763 177.580 175.800 0.028 0.000 1.090 239 F CA 0.373 58.382 58.000 0.014 0.000 1.408 239 F CB -0.650 38.350 39.000 0.001 0.000 1.060 239 F HN -0.190 nan 8.300 nan 0.000 0.534 240 V N 2.619 122.270 119.914 -0.439 0.000 2.323 240 V HA -0.249 3.871 4.120 -0.001 0.000 0.244 240 V C 2.845 179.012 176.094 0.121 0.000 1.041 240 V CA 2.194 64.376 62.300 -0.197 0.000 1.025 240 V CB -0.896 30.746 31.823 -0.303 0.000 0.656 240 V HN 0.486 nan 8.190 nan 0.000 0.451 241 R N 0.268 120.814 120.500 0.076 0.000 2.152 241 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 241 R C 1.959 178.339 176.300 0.133 0.000 1.117 241 R CA 1.309 57.497 56.100 0.146 0.000 0.981 241 R CB -0.421 29.920 30.300 0.069 0.000 0.870 241 R HN 0.409 nan 8.270 nan 0.000 0.451 242 Q N 1.411 121.264 119.800 0.087 0.000 2.123 242 Q HA -0.023 4.316 4.340 -0.001 0.000 0.199 242 Q C 1.761 177.777 176.000 0.028 0.000 0.966 242 Q CA 1.397 57.239 55.803 0.066 0.000 0.845 242 Q CB -0.043 28.738 28.738 0.072 0.000 0.907 242 Q HN 0.497 nan 8.270 nan 0.000 0.439 243 K N -0.251 120.142 120.400 -0.012 0.000 2.097 243 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 243 K C 1.896 178.326 176.600 -0.283 0.000 1.049 243 K CA 1.005 57.186 56.287 -0.176 0.000 0.933 243 K CB -0.119 32.208 32.500 -0.288 0.000 0.717 243 K HN 0.092 nan 8.250 nan 0.000 0.442 244 F N 0.771 120.727 119.950 0.009 0.000 2.367 244 F HA 0.007 4.534 4.527 0.000 0.000 0.298 244 F C 1.965 177.769 175.800 0.007 0.000 1.094 244 F CA 0.598 58.599 58.000 0.001 0.000 1.409 244 F CB -0.223 38.771 39.000 -0.009 0.000 1.064 244 F HN -0.080 nan 8.300 nan 0.000 0.528 245 I N -0.371 120.285 120.570 0.142 0.000 2.252 245 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 245 I C 2.245 178.390 176.117 0.045 0.000 1.102 245 I CA 1.260 62.613 61.300 0.089 0.000 1.385 245 I CB -0.363 37.678 38.000 0.069 0.000 1.064 245 I HN 0.060 nan 8.210 nan 0.000 0.414 246 I N 0.312 120.883 120.570 0.002 0.000 2.179 246 I HA -0.316 3.854 4.170 -0.001 0.000 0.242 246 I C 2.785 178.877 176.117 -0.042 0.000 1.088 246 I CA 1.268 62.546 61.300 -0.036 0.000 1.357 246 I CB -0.403 37.552 38.000 -0.075 0.000 1.051 246 I HN 0.176 nan 8.210 nan 0.000 0.409 247 R N 0.781 121.251 120.500 -0.050 0.000 2.096 247 R HA -0.249 4.091 4.340 -0.001 0.000 0.240 247 R C 2.484 178.803 176.300 0.032 0.000 1.139 247 R CA 2.280 58.364 56.100 -0.027 0.000 0.952 247 R CB -0.317 29.988 30.300 0.007 0.000 0.854 247 R HN 0.436 nan 8.270 nan 0.000 0.436 248 S N -0.278 115.465 115.700 0.071 0.000 2.453 248 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 248 S C 1.704 176.351 174.600 0.078 0.000 1.005 248 S CA 0.778 59.028 58.200 0.084 0.000 0.949 248 S CB 0.033 63.291 63.200 0.097 0.000 0.774 248 S HN 0.348 nan 8.310 nan 0.000 0.510 249 K N 0.648 121.086 120.400 0.064 0.000 2.103 249 K HA 0.156 4.476 4.320 -0.001 0.000 0.204 249 K C 1.950 178.606 176.600 0.093 0.000 1.052 249 K CA 1.318 57.655 56.287 0.084 0.000 0.945 249 K CB -0.360 32.178 32.500 0.063 0.000 0.722 249 K HN 0.418 nan 8.250 nan 0.000 0.443 250 I N 1.156 121.745 120.570 0.031 0.000 2.113 250 I HA -0.362 3.808 4.170 -0.001 0.000 0.242 250 I C 2.208 178.384 176.117 0.098 0.000 1.064 250 I CA 1.593 62.904 61.300 0.018 0.000 1.320 250 I CB -0.334 37.632 38.000 -0.056 0.000 1.028 250 I HN 0.138 nan 8.210 nan 0.000 0.406 251 I N -0.050 120.575 120.570 0.092 0.000 2.252 251 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 251 I C 2.510 178.705 176.117 0.129 0.000 1.102 251 I CA 1.444 62.812 61.300 0.114 0.000 1.385 251 I CB -0.522 37.540 38.000 0.103 0.000 1.064 251 I HN 0.218 nan 8.210 nan 0.000 0.414 252 T N -0.133 114.496 114.554 0.124 0.000 2.759 252 T HA -0.262 4.087 4.350 -0.001 0.000 0.269 252 T C 1.770 176.533 174.700 0.105 0.000 1.042 252 T CA 1.556 63.724 62.100 0.113 0.000 1.140 252 T CB -0.446 68.489 68.868 0.112 0.000 0.864 252 T HN 0.347 nan 8.240 nan 0.000 0.455 253 Y N 1.354 121.664 120.300 0.015 0.000 2.200 253 Y HA -0.039 4.510 4.550 -0.001 0.000 0.290 253 Y C 2.040 177.932 175.900 -0.013 0.000 1.137 253 Y CA 0.925 59.012 58.100 -0.021 0.000 1.163 253 Y CB -0.356 38.081 38.460 -0.039 0.000 0.988 253 Y HN 0.150 nan 8.280 nan 0.000 0.518 254 I N -0.036 120.615 120.570 0.135 0.000 2.226 254 I HA -0.339 3.831 4.170 -0.001 0.000 0.245 254 I C 2.441 178.493 176.117 -0.109 0.000 1.100 254 I CA 1.459 62.772 61.300 0.021 0.000 1.374 254 I CB -0.426 37.627 38.000 0.089 0.000 1.057 254 I HN 0.177 nan 8.210 nan 0.000 0.413 255 R N 0.734 121.218 120.500 -0.026 0.000 2.091 255 R HA -0.152 4.188 4.340 -0.001 0.000 0.238 255 R C 2.550 178.790 176.300 -0.099 0.000 1.136 255 R CA 1.974 58.062 56.100 -0.020 0.000 0.959 255 R CB -0.595 29.811 30.300 0.176 0.000 0.856 255 R HN 0.486 nan 8.270 nan 0.000 0.437 256 S N 0.487 116.118 115.700 -0.115 0.000 2.406 256 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 256 S C 1.830 176.289 174.600 -0.235 0.000 1.020 256 S CA 0.672 58.776 58.200 -0.160 0.000 0.965 256 S CB -0.551 62.541 63.200 -0.180 0.000 0.798 256 S HN 0.313 nan 8.310 nan 0.000 0.488 257 F N 2.327 121.995 119.950 -0.471 0.000 2.095 257 F HA 0.025 4.552 4.527 -0.001 0.000 0.298 257 F C 1.931 177.489 175.800 -0.403 0.000 1.104 257 F CA 1.464 59.187 58.000 -0.463 0.000 1.232 257 F CB -0.227 38.479 39.000 -0.490 0.000 0.987 257 F HN 0.130 nan 8.300 nan 0.000 0.475 258 L N -0.545 120.464 121.223 -0.356 0.000 2.162 258 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 258 L C 2.003 178.735 176.870 -0.231 0.000 1.086 258 L CA 0.800 55.299 54.840 -0.568 0.000 0.778 258 L CB -0.703 40.678 42.059 -1.130 0.000 0.928 258 L HN 0.008 nan 8.230 nan 0.000 0.446 259 D N 0.065 120.366 120.400 -0.166 0.000 2.123 259 D HA -0.223 4.416 4.640 -0.001 0.000 0.196 259 D C 2.101 178.377 176.300 -0.040 0.000 0.992 259 D CA 1.014 55.022 54.000 0.013 0.000 0.833 259 D CB -0.036 40.787 40.800 0.038 0.000 0.954 259 D HN 0.209 nan 8.370 nan 0.000 0.455 260 E N 0.405 120.520 120.200 -0.142 0.000 2.204 260 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 260 E C 1.916 178.417 176.600 -0.164 0.000 0.989 260 E CA 0.331 56.632 56.400 -0.164 0.000 0.824 260 E CB -0.101 29.455 29.700 -0.239 0.000 0.756 260 E HN 0.317 nan 8.360 nan 0.000 0.477 261 L N -0.560 120.559 121.223 -0.174 0.000 2.599 261 L HA 0.068 4.408 4.340 -0.001 0.000 0.230 261 L C 1.322 178.171 176.870 -0.035 0.000 1.141 261 L CA 0.612 55.391 54.840 -0.102 0.000 0.877 261 L CB 0.058 42.076 42.059 -0.069 0.000 1.009 261 L HN 0.346 nan 8.230 nan 0.000 0.447 262 G N -0.730 108.069 108.800 -0.002 0.000 2.141 262 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.231 262 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.231 262 G C 0.049 174.926 174.900 -0.039 0.000 0.984 262 G CA -0.578 44.496 45.100 -0.044 0.000 0.660 262 G HN 0.125 nan 8.290 nan 0.000 0.525 263 F N -0.265 119.680 119.950 -0.007 0.000 2.443 263 F HA 0.594 5.120 4.527 -0.001 0.000 0.353 263 F C 0.725 176.657 175.800 0.221 0.000 1.101 263 F CA -0.820 57.250 58.000 0.116 0.000 1.226 263 F CB 1.177 40.255 39.000 0.129 0.000 1.140 263 F HN 0.083 nan 8.300 nan 0.000 0.557 264 L N 3.864 125.275 121.223 0.313 0.000 2.265 264 L HA 0.256 4.596 4.340 -0.001 0.000 0.288 264 L C 0.032 176.914 176.870 0.019 0.000 1.058 264 L CA -0.292 54.640 54.840 0.154 0.000 0.809 264 L CB 0.758 42.848 42.059 0.052 0.000 1.179 264 L HN 0.613 nan 8.230 nan 0.000 0.429 265 E N 5.598 125.689 120.200 -0.181 0.000 2.217 265 E HA 0.358 4.708 4.350 -0.001 0.000 0.279 265 E C -0.690 175.734 176.600 -0.294 0.000 1.068 265 E CA -0.258 55.772 56.400 -0.617 0.000 0.882 265 E CB 0.390 29.735 29.700 -0.592 0.000 1.039 265 E HN 0.621 nan 8.360 nan 0.000 0.418 266 I N 0.686 121.097 120.570 -0.266 0.000 3.133 266 I HA 0.578 4.747 4.170 -0.001 0.000 0.311 266 I C -0.677 175.380 176.117 -0.101 0.000 1.072 266 I CA -0.995 60.213 61.300 -0.153 0.000 1.015 266 I CB 1.980 39.883 38.000 -0.161 0.000 1.233 266 I HN 0.300 nan 8.210 nan 0.000 0.473 267 E N 1.045 121.202 120.200 -0.072 0.000 2.263 267 E HA 0.464 4.814 4.350 -0.001 0.000 0.268 267 E C -1.289 175.269 176.600 -0.069 0.000 0.884 267 E CA -0.764 55.609 56.400 -0.044 0.000 0.766 267 E CB 2.318 31.988 29.700 -0.049 0.000 1.196 267 E HN 0.835 nan 8.360 nan 0.000 0.416 268 T N -0.394 114.123 114.554 -0.061 0.000 2.930 268 T HA 0.594 4.943 4.350 -0.001 0.000 0.290 268 T C -2.655 171.884 174.700 -0.268 0.000 1.052 268 T CA -2.541 59.434 62.100 -0.209 0.000 1.017 268 T CB 1.435 70.220 68.868 -0.138 0.000 1.137 268 T HN 0.011 nan 8.240 nan 0.000 0.511 269 P HA 0.214 nan 4.420 nan 0.000 0.265 269 P C 0.234 177.467 177.300 -0.111 0.000 1.193 269 P CA -0.074 62.849 63.100 -0.295 0.000 0.765 269 P CB 0.293 31.777 31.700 -0.361 0.000 0.823 270 M N 1.099 120.676 119.600 -0.038 0.000 2.465 270 M HA 0.159 4.638 4.480 -0.001 0.000 0.249 270 M C 0.315 176.623 176.300 0.014 0.000 1.130 270 M CA 0.845 56.172 55.300 0.044 0.000 1.067 270 M CB 0.122 32.771 32.600 0.082 0.000 1.394 270 M HN 0.321 nan 8.290 nan 0.000 0.483 271 M N 0.529 120.116 119.600 -0.021 0.000 2.243 271 M HA 0.358 4.837 4.480 -0.001 0.000 0.324 271 M C -1.184 175.141 176.300 0.042 0.000 1.031 271 M CA -0.130 55.160 55.300 -0.018 0.000 0.949 271 M CB 1.394 33.943 32.600 -0.084 0.000 1.615 271 M HN 0.054 nan 8.290 nan 0.000 0.430 272 N N 1.991 120.748 118.700 0.094 0.000 2.225 272 N HA 0.434 5.174 4.740 -0.001 0.000 0.298 272 N C 0.496 176.080 175.510 0.123 0.000 1.076 272 N CA -0.904 52.220 53.050 0.123 0.000 0.792 272 N CB 2.394 40.954 38.487 0.121 0.000 1.498 272 N HN 0.515 nan 8.380 nan 0.000 0.474 273 I N 0.960 121.580 120.570 0.084 0.000 2.179 273 I HA -0.057 4.112 4.170 -0.001 0.000 0.242 273 I C 0.710 176.829 176.117 0.004 0.000 1.088 273 I CA 1.608 62.953 61.300 0.075 0.000 1.357 273 I CB -0.466 37.557 38.000 0.037 0.000 1.051 273 I HN 0.544 nan 8.210 nan 0.000 0.409 274 I N 2.880 123.363 120.570 -0.144 0.000 2.410 274 I HA 0.251 4.421 4.170 -0.001 0.000 0.286 274 I C -2.379 173.492 176.117 -0.409 0.000 1.009 274 I CA -1.771 59.269 61.300 -0.433 0.000 1.111 274 I CB 2.026 39.835 38.000 -0.318 0.000 1.262 274 I HN -0.111 nan 8.210 nan 0.000 0.443 275 P HA 0.448 nan 4.420 nan 0.000 0.277 275 P C -0.243 176.957 177.300 -0.166 0.000 1.240 275 P CA 0.080 62.999 63.100 -0.302 0.000 0.798 275 P CB 1.849 33.349 31.700 -0.333 0.000 0.979 276 G N -1.419 107.346 108.800 -0.059 0.000 2.495 276 G HA2 0.489 4.448 3.960 -0.001 0.000 0.294 276 G HA3 0.489 4.448 3.960 -0.001 0.000 0.294 276 G C -0.028 174.866 174.900 -0.010 0.000 1.397 276 G CA 0.191 45.282 45.100 -0.014 0.000 0.790 276 G HN 0.743 nan 8.290 nan 0.000 0.486 277 G N -1.890 106.915 108.800 0.008 0.000 2.176 277 G HA2 0.413 4.373 3.960 -0.001 0.000 0.232 277 G HA3 0.413 4.373 3.960 -0.001 0.000 0.232 277 G C 0.472 175.404 174.900 0.053 0.000 0.986 277 G CA 1.259 46.357 45.100 -0.004 0.000 0.643 277 G HN 2.459 nan 8.290 nan 0.000 0.522 278 A N -1.581 121.286 122.820 0.078 0.000 2.586 278 A HA 0.771 5.090 4.320 -0.001 0.000 0.290 278 A C -0.895 176.747 177.584 0.097 0.000 1.086 278 A CA 0.091 52.182 52.037 0.090 0.000 0.665 278 A CB 1.300 20.357 19.000 0.095 0.000 1.279 278 A HN 1.303 nan 8.150 nan 0.000 0.423 279 V N 1.312 121.279 119.914 0.088 0.000 2.320 279 V HA 0.634 4.754 4.120 -0.001 0.000 0.265 279 V C 0.385 176.529 176.094 0.083 0.000 1.048 279 V CA 1.088 63.435 62.300 0.078 0.000 0.865 279 V CB 0.069 31.930 31.823 0.064 0.000 1.043 279 V HN 1.754 nan 8.190 nan 0.000 0.474 280 A N 5.154 128.027 122.820 0.087 0.000 2.597 280 A HA 0.639 4.959 4.320 -0.001 0.000 0.292 280 A C -0.918 176.716 177.584 0.085 0.000 1.057 280 A CA -0.882 51.210 52.037 0.092 0.000 0.674 280 A CB 1.399 20.480 19.000 0.135 0.000 1.278 280 A HN 0.576 nan 8.150 nan 0.000 0.416 281 K N 1.729 122.163 120.400 0.057 0.000 2.258 281 K HA 0.556 4.875 4.320 -0.001 0.000 0.284 281 K C -2.523 174.092 176.600 0.024 0.000 1.051 281 K CA -1.656 54.653 56.287 0.037 0.000 0.923 281 K CB 0.997 33.488 32.500 -0.014 0.000 1.046 281 K HN 0.498 nan 8.250 nan 0.000 0.474 282 P HA 0.214 nan 4.420 nan 0.000 0.283 282 P C -0.928 176.411 177.300 0.065 0.000 1.271 282 P CA -0.531 62.665 63.100 0.160 0.000 0.841 282 P CB 0.660 32.531 31.700 0.285 0.000 1.122 283 F N 0.810 120.883 119.950 0.205 0.000 2.399 283 F HA 0.373 4.900 4.527 -0.000 0.000 0.342 283 F C 1.113 176.954 175.800 0.068 0.000 1.106 283 F CA -0.045 58.026 58.000 0.118 0.000 1.196 283 F CB 0.517 39.548 39.000 0.052 0.000 1.163 283 F HN 0.148 nan 8.300 nan 0.000 0.547 284 I N 1.866 122.519 120.570 0.139 0.000 2.603 284 I HA 0.577 4.746 4.170 -0.001 0.000 0.300 284 I C -0.330 175.743 176.117 -0.073 0.000 1.017 284 I CA 0.172 61.374 61.300 -0.162 0.000 1.098 284 I CB 1.910 39.713 38.000 -0.327 0.000 1.279 284 I HN 0.641 nan 8.210 nan 0.000 0.437 285 T N 4.371 118.851 114.554 -0.124 0.000 2.696 285 T HA 0.462 4.812 4.350 -0.001 0.000 0.291 285 T C -2.052 172.672 174.700 0.040 0.000 1.095 285 T CA -0.399 61.684 62.100 -0.028 0.000 1.026 285 T CB 1.201 70.040 68.868 -0.050 0.000 1.390 285 T HN 0.511 nan 8.240 nan 0.000 0.513 286 Y N 1.248 121.512 120.300 -0.060 0.000 2.386 286 Y HA 0.551 5.100 4.550 -0.001 0.000 0.334 286 Y C -1.074 174.856 175.900 0.049 0.000 1.002 286 Y CA -0.870 57.216 58.100 -0.023 0.000 1.068 286 Y CB 1.201 39.645 38.460 -0.026 0.000 1.203 286 Y HN 0.782 nan 8.280 nan 0.000 0.443 287 H N 5.105 123.844 119.070 -0.551 0.000 2.640 287 H HA 0.339 4.894 4.556 -0.001 0.000 0.297 287 H C 0.040 174.922 175.328 -0.743 0.000 1.073 287 H CA -0.342 55.422 56.048 -0.472 0.000 1.305 287 H CB 0.791 30.383 29.762 -0.284 0.000 1.404 287 H HN 0.894 nan 8.280 nan 0.000 0.459 288 N N 2.989 121.406 118.700 -0.473 0.000 2.058 288 N HA -0.164 4.575 4.740 -0.001 0.000 0.191 288 N C 1.406 176.669 175.510 -0.411 0.000 1.037 288 N CA 1.444 54.254 53.050 -0.400 0.000 0.848 288 N CB 0.233 38.683 38.487 -0.062 0.000 1.021 288 N HN 0.640 nan 8.380 nan 0.000 0.422 289 E N 0.542 120.442 120.200 -0.499 0.000 2.114 289 E HA -0.170 4.180 4.350 -0.001 0.000 0.199 289 E C 1.608 177.967 176.600 -0.403 0.000 1.008 289 E CA 0.982 57.134 56.400 -0.413 0.000 0.810 289 E CB -0.372 29.082 29.700 -0.409 0.000 0.739 289 E HN 0.472 nan 8.360 nan 0.000 0.456 290 L N 0.685 121.550 121.223 -0.597 0.000 2.607 290 L HA 0.056 4.396 4.340 -0.001 0.000 0.228 290 L C -0.003 176.724 176.870 -0.238 0.000 1.123 290 L CA -0.194 54.446 54.840 -0.333 0.000 0.890 290 L CB -0.252 41.656 42.059 -0.252 0.000 1.103 290 L HN 0.038 nan 8.230 nan 0.000 0.468 291 D N 1.664 121.880 120.400 -0.307 0.000 3.003 291 D HA -0.270 4.369 4.640 -0.001 0.000 0.223 291 D C -0.293 175.978 176.300 -0.047 0.000 1.204 291 D CA 0.931 54.855 54.000 -0.126 0.000 0.828 291 D CB -0.353 40.467 40.800 0.033 0.000 0.918 291 D HN 0.251 nan 8.370 nan 0.000 0.401 292 M N 1.919 121.399 119.600 -0.200 0.000 2.333 292 M HA 0.261 4.741 4.480 -0.001 0.000 0.286 292 M C -1.343 174.955 176.300 -0.005 0.000 1.113 292 M CA -0.684 54.596 55.300 -0.034 0.000 0.959 292 M CB 1.213 33.780 32.600 -0.054 0.000 1.776 292 M HN 0.101 nan 8.290 nan 0.000 0.492 293 N N 3.055 121.817 118.700 0.102 0.000 2.530 293 N HA 0.549 5.289 4.740 -0.001 0.000 0.273 293 N C -1.540 173.936 175.510 -0.056 0.000 1.173 293 N CA -0.454 52.620 53.050 0.039 0.000 0.967 293 N CB 0.899 39.372 38.487 -0.023 0.000 1.109 293 N HN 0.297 nan 8.380 nan 0.000 0.453 294 L N 2.431 123.570 121.223 -0.140 0.000 2.409 294 L HA 0.475 4.815 4.340 -0.001 0.000 0.262 294 L C -1.291 175.445 176.870 -0.224 0.000 0.992 294 L CA -0.847 53.936 54.840 -0.095 0.000 0.817 294 L CB 1.309 43.331 42.059 -0.061 0.000 1.350 294 L HN 0.480 nan 8.230 nan 0.000 0.411 295 Y N 2.098 122.376 120.300 -0.036 0.000 2.446 295 Y HA 0.588 5.137 4.550 -0.000 0.000 0.338 295 Y C 0.289 176.182 175.900 -0.012 0.000 1.055 295 Y CA -1.114 56.977 58.100 -0.015 0.000 1.101 295 Y CB 1.636 40.062 38.460 -0.056 0.000 1.221 295 Y HN 0.318 nan 8.280 nan 0.000 0.460 296 M N 2.784 122.477 119.600 0.154 0.000 2.238 296 M HA 0.204 4.683 4.480 -0.001 0.000 0.347 296 M C 0.229 176.661 176.300 0.220 0.000 1.173 296 M CA -0.338 54.990 55.300 0.045 0.000 1.147 296 M CB 0.363 32.846 32.600 -0.196 0.000 1.547 296 M HN 0.706 nan 8.290 nan 0.000 0.455 297 R N 2.954 123.597 120.500 0.237 0.000 2.623 297 R HA 0.220 4.560 4.340 -0.001 0.000 0.271 297 R C 0.627 177.084 176.300 0.262 0.000 1.043 297 R CA -0.001 56.240 56.100 0.234 0.000 1.083 297 R CB 0.012 30.431 30.300 0.200 0.000 0.974 297 R HN 0.879 nan 8.270 nan 0.000 0.436 298 I N -1.647 119.025 120.570 0.171 0.000 3.854 298 I HA 0.420 4.590 4.170 -0.001 0.000 0.312 298 I C 0.255 176.418 176.117 0.076 0.000 1.273 298 I CA -0.145 61.244 61.300 0.148 0.000 1.298 298 I CB 0.420 38.511 38.000 0.152 0.000 1.071 298 I HN 0.670 nan 8.210 nan 0.000 0.428 299 A N 1.705 124.558 122.820 0.055 0.000 2.590 299 A HA 0.564 4.883 4.320 -0.001 0.000 0.296 299 A C -2.546 175.051 177.584 0.023 0.000 1.050 299 A CA -0.666 51.377 52.037 0.010 0.000 0.697 299 A CB 0.450 19.456 19.000 0.011 0.000 1.277 299 A HN -0.046 nan 8.150 nan 0.000 0.411 300 P HA 0.019 nan 4.420 nan 0.000 0.249 300 P C 0.870 178.124 177.300 -0.076 0.000 1.229 300 P CA 0.660 63.767 63.100 0.011 0.000 0.788 300 P CB 0.388 32.021 31.700 -0.111 0.000 1.072 301 E N 1.002 121.119 120.200 -0.139 0.000 2.086 301 E HA -0.182 4.167 4.350 -0.001 0.000 0.200 301 E C 1.835 178.253 176.600 -0.303 0.000 1.012 301 E CA 1.294 57.572 56.400 -0.204 0.000 0.812 301 E CB -0.527 29.146 29.700 -0.044 0.000 0.743 301 E HN 0.198 nan 8.360 nan 0.000 0.453 302 L N -0.376 120.638 121.223 -0.348 0.000 2.141 302 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 302 L C 2.347 179.068 176.870 -0.247 0.000 1.094 302 L CA 0.924 55.407 54.840 -0.595 0.000 0.763 302 L CB -0.544 40.995 42.059 -0.866 0.000 0.908 302 L HN 0.224 nan 8.230 nan 0.000 0.437 303 Y N -0.662 119.619 120.300 -0.032 0.000 2.200 303 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 303 Y C 2.731 178.683 175.900 0.087 0.000 1.137 303 Y CA 1.178 59.317 58.100 0.065 0.000 1.163 303 Y CB -0.685 37.828 38.460 0.089 0.000 0.988 303 Y HN 0.174 nan 8.280 nan 0.000 0.518 304 H N -0.062 119.011 119.070 0.005 0.000 2.352 304 H HA -0.179 4.376 4.556 -0.001 0.000 0.299 304 H C 2.049 177.266 175.328 -0.186 0.000 1.097 304 H CA 1.526 57.490 56.048 -0.140 0.000 1.311 304 H CB 0.070 29.587 29.762 -0.409 0.000 1.377 304 H HN 0.323 nan 8.280 nan 0.000 0.504 305 K N 0.335 120.670 120.400 -0.108 0.000 2.097 305 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 305 K C 2.275 178.964 176.600 0.149 0.000 1.049 305 K CA 1.033 57.350 56.287 0.050 0.000 0.933 305 K CB 0.001 32.637 32.500 0.227 0.000 0.717 305 K HN 0.234 nan 8.250 nan 0.000 0.442 306 M N 0.389 120.108 119.600 0.197 0.000 2.213 306 M HA -0.167 4.313 4.480 -0.001 0.000 0.263 306 M C 1.604 177.957 176.300 0.087 0.000 1.062 306 M CA 1.000 56.388 55.300 0.148 0.000 1.105 306 M CB -0.092 32.616 32.600 0.180 0.000 1.385 306 M HN 0.076 nan 8.290 nan 0.000 0.417 307 L N -0.632 120.637 121.223 0.077 0.000 2.093 307 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 307 L C 2.405 179.294 176.870 0.033 0.000 1.085 307 L CA 1.325 56.186 54.840 0.036 0.000 0.755 307 L CB -1.381 40.678 42.059 -0.001 0.000 0.904 307 L HN 0.138 nan 8.230 nan 0.000 0.435 308 V N -1.086 118.856 119.914 0.047 0.000 2.343 308 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 308 V C 2.614 178.725 176.094 0.028 0.000 1.051 308 V CA 1.137 63.462 62.300 0.041 0.000 1.036 308 V CB -0.560 31.299 31.823 0.060 0.000 0.654 308 V HN 0.191 nan 8.190 nan 0.000 0.451 309 V N 1.300 121.235 119.914 0.036 0.000 2.324 309 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 309 V C 2.480 178.586 176.094 0.020 0.000 1.060 309 V CA 2.258 64.577 62.300 0.031 0.000 1.042 309 V CB -1.355 30.487 31.823 0.032 0.000 0.650 309 V HN 0.639 nan 8.190 nan 0.000 0.450 310 G N -1.312 107.494 108.800 0.011 0.000 2.776 310 G HA2 0.307 4.267 3.960 -0.001 0.000 0.209 310 G HA3 0.307 4.267 3.960 -0.001 0.000 0.209 310 G C 1.190 176.095 174.900 0.009 0.000 1.145 310 G CA 0.711 45.810 45.100 -0.001 0.000 0.791 310 G HN 1.064 nan 8.290 nan 0.000 0.530 311 G N -0.340 108.472 108.800 0.020 0.000 2.159 311 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.227 311 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.227 311 G C 0.267 175.181 174.900 0.023 0.000 0.986 311 G CA -0.010 45.107 45.100 0.028 0.000 0.651 311 G HN 0.487 nan 8.290 nan 0.000 0.523 312 I N 1.767 122.347 120.570 0.016 0.000 2.287 312 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 312 I C 0.679 176.803 176.117 0.012 0.000 1.069 312 I CA -0.798 60.507 61.300 0.009 0.000 1.237 312 I CB 1.011 39.013 38.000 0.003 0.000 1.418 312 I HN -0.126 nan 8.210 nan 0.000 0.481 313 D N 4.731 125.131 120.400 -0.001 0.000 2.219 313 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 313 D C 0.582 176.850 176.300 -0.053 0.000 0.970 313 D CA 1.314 55.308 54.000 -0.010 0.000 0.851 313 D CB 0.184 40.999 40.800 0.024 0.000 0.943 313 D HN 0.408 nan 8.370 nan 0.000 0.488 314 R N -0.213 120.216 120.500 -0.118 0.000 2.500 314 R HA 0.424 4.764 4.340 -0.001 0.000 0.299 314 R C -1.123 175.217 176.300 0.067 0.000 1.038 314 R CA -0.471 55.460 56.100 -0.282 0.000 0.903 314 R CB 2.451 32.130 30.300 -1.035 0.000 1.177 314 R HN -0.162 nan 8.270 nan 0.000 0.455 315 V N 0.194 120.343 119.914 0.392 0.000 2.876 315 V HA 0.817 4.936 4.120 -0.001 0.000 0.312 315 V C -1.102 175.395 176.094 0.671 0.000 1.085 315 V CA -1.053 61.469 62.300 0.370 0.000 0.945 315 V CB 1.654 33.508 31.823 0.051 0.000 1.017 315 V HN 0.722 nan 8.190 nan 0.000 0.428 316 Y N -0.186 120.324 120.300 0.349 0.000 2.615 316 Y HA 0.896 5.446 4.550 -0.000 0.000 0.341 316 Y C -0.899 175.203 175.900 0.337 0.000 1.089 316 Y CA -1.129 57.223 58.100 0.420 0.000 1.049 316 Y CB 2.085 40.729 38.460 0.307 0.000 1.296 316 Y HN 0.901 nan 8.280 nan 0.000 0.470 317 E N 2.428 122.901 120.200 0.454 0.000 2.311 317 E HA 0.488 4.838 4.350 -0.001 0.000 0.281 317 E C -2.014 174.755 176.600 0.282 0.000 0.905 317 E CA -0.632 55.911 56.400 0.239 0.000 0.778 317 E CB 1.739 31.663 29.700 0.374 0.000 1.240 317 E HN 0.793 nan 8.360 nan 0.000 0.410 318 I N 4.115 124.804 120.570 0.200 0.000 2.330 318 I HA 0.573 4.742 4.170 -0.001 0.000 0.286 318 I C 0.334 176.504 176.117 0.089 0.000 1.025 318 I CA -0.371 61.039 61.300 0.184 0.000 1.197 318 I CB 1.330 39.463 38.000 0.222 0.000 1.358 318 I HN 0.555 nan 8.210 nan 0.000 0.467 319 G N 4.743 113.567 108.800 0.040 0.000 2.687 319 G HA2 0.595 4.555 3.960 -0.001 0.000 0.291 319 G HA3 0.595 4.555 3.960 -0.001 0.000 0.291 319 G C -1.456 173.374 174.900 -0.118 0.000 1.420 319 G CA -0.847 44.244 45.100 -0.015 0.000 0.796 319 G HN 0.350 nan 8.290 nan 0.000 0.485 320 R N 0.096 120.489 120.500 -0.178 0.000 2.441 320 R HA 0.548 4.888 4.340 -0.001 0.000 0.284 320 R C -0.177 175.749 176.300 -0.623 0.000 1.070 320 R CA -0.148 55.688 56.100 -0.440 0.000 1.047 320 R CB 0.781 30.805 30.300 -0.459 0.000 1.016 320 R HN 0.440 nan 8.270 nan 0.000 0.477 321 Q N 2.640 121.837 119.800 -1.006 0.000 2.399 321 Q HA 0.455 4.795 4.340 -0.001 0.000 0.276 321 Q C -1.123 174.201 176.000 -1.127 0.000 1.098 321 Q CA -0.566 54.702 55.803 -0.892 0.000 0.827 321 Q CB 1.866 30.075 28.738 -0.882 0.000 1.386 321 Q HN 0.417 nan 8.270 nan 0.000 0.443 322 F N 0.315 120.220 119.950 -0.074 0.000 2.539 322 F HA 0.563 5.090 4.527 -0.000 0.000 0.318 322 F C 0.082 176.099 175.800 0.363 0.000 1.135 322 F CA -0.714 57.407 58.000 0.201 0.000 0.915 322 F CB 1.853 40.994 39.000 0.235 0.000 1.176 322 F HN 0.142 nan 8.300 nan 0.000 0.440 323 R N 1.158 122.014 120.500 0.593 0.000 2.561 323 R HA 0.296 4.636 4.340 -0.001 0.000 0.297 323 R C -0.793 175.569 176.300 0.103 0.000 0.969 323 R CA -1.028 55.274 56.100 0.336 0.000 0.879 323 R CB 1.738 32.230 30.300 0.321 0.000 1.178 323 R HN 0.400 nan 8.270 nan 0.000 0.445 324 N N 3.994 122.431 118.700 -0.437 0.000 2.819 324 N HA -0.022 4.718 4.740 -0.001 0.000 0.284 324 N C -0.964 174.413 175.510 -0.222 0.000 1.196 324 N CA 0.220 52.812 53.050 -0.763 0.000 1.114 324 N CB 0.161 38.084 38.487 -0.939 0.000 1.437 324 N HN 0.679 nan 8.380 nan 0.000 0.518 325 E N -0.589 119.586 120.200 -0.043 0.000 2.454 325 E HA 0.549 4.898 4.350 -0.001 0.000 0.279 325 E C -0.305 176.315 176.600 0.032 0.000 1.029 325 E CA -1.374 55.021 56.400 -0.008 0.000 0.831 325 E CB 0.215 29.911 29.700 -0.008 0.000 1.405 325 E HN 0.124 nan 8.360 nan 0.000 0.463 326 G N 0.704 109.498 108.800 -0.009 0.000 2.527 326 G HA2 0.412 4.372 3.960 -0.001 0.000 0.248 326 G HA3 0.412 4.372 3.960 -0.001 0.000 0.248 326 G C 0.019 174.930 174.900 0.018 0.000 1.231 326 G CA -0.709 44.394 45.100 0.005 0.000 0.838 326 G HN 0.396 nan 8.290 nan 0.000 0.570 327 I N 1.407 122.008 120.570 0.053 0.000 2.581 327 I HA 0.357 4.527 4.170 -0.001 0.000 0.288 327 I C 0.009 176.160 176.117 0.057 0.000 1.047 327 I CA -0.172 61.173 61.300 0.074 0.000 1.374 327 I CB 1.419 39.464 38.000 0.076 0.000 1.423 327 I HN 0.745 nan 8.210 nan 0.000 0.549 328 D N 3.387 123.842 120.400 0.091 0.000 2.851 328 D HA 0.173 4.812 4.640 -0.001 0.000 0.339 328 D C 0.341 176.696 176.300 0.092 0.000 1.347 328 D CA -0.751 53.300 54.000 0.085 0.000 0.888 328 D CB 0.423 41.271 40.800 0.079 0.000 1.431 328 D HN 0.267 nan 8.370 nan 0.000 0.509 329 L N -0.699 120.572 121.223 0.080 0.000 2.189 329 L HA -0.076 4.264 4.340 -0.001 0.000 0.214 329 L C 1.695 178.580 176.870 0.025 0.000 1.097 329 L CA 2.131 57.002 54.840 0.052 0.000 0.764 329 L CB -0.843 41.251 42.059 0.058 0.000 0.900 329 L HN 0.754 nan 8.230 nan 0.000 0.436 330 T N -6.027 108.548 114.554 0.034 0.000 3.040 330 T HA 0.158 4.508 4.350 -0.001 0.000 0.266 330 T C 0.168 174.667 174.700 -0.335 0.000 1.005 330 T CA -0.395 61.625 62.100 -0.133 0.000 0.906 330 T CB -0.036 68.718 68.868 -0.190 0.000 1.082 330 T HN 0.177 nan 8.240 nan 0.000 0.531 331 H N 1.182 120.208 119.070 -0.074 0.000 2.529 331 H HA 0.735 5.291 4.556 -0.001 0.000 0.348 331 H C -0.842 174.463 175.328 -0.039 0.000 1.079 331 H CA -0.631 55.357 56.048 -0.099 0.000 1.198 331 H CB 1.437 31.155 29.762 -0.074 0.000 1.521 331 H HN 0.163 nan 8.280 nan 0.000 0.514 332 N N 2.368 121.112 118.700 0.073 0.000 2.238 332 N HA 0.296 5.036 4.740 -0.001 0.000 0.302 332 N C -2.079 173.582 175.510 0.252 0.000 1.072 332 N CA -2.160 50.975 53.050 0.141 0.000 0.792 332 N CB 2.159 40.716 38.487 0.116 0.000 1.425 332 N HN 0.209 nan 8.380 nan 0.000 0.478 333 P HA -0.095 nan 4.420 nan 0.000 0.219 333 P C -0.882 176.671 177.300 0.421 0.000 1.146 333 P CA 1.197 64.536 63.100 0.399 0.000 0.808 333 P CB 0.059 32.011 31.700 0.420 0.000 0.779 334 E N 0.025 120.385 120.200 0.266 0.000 2.222 334 E HA 0.554 4.904 4.350 -0.001 0.000 0.267 334 E C -0.718 175.952 176.600 0.116 0.000 0.884 334 E CA -1.029 55.381 56.400 0.017 0.000 0.764 334 E CB 1.573 31.212 29.700 -0.101 0.000 1.169 334 E HN 0.053 nan 8.360 nan 0.000 0.413 335 F N -1.372 118.462 119.950 -0.193 0.000 2.745 335 F HA 0.629 5.156 4.527 -0.000 0.000 0.316 335 F C -1.158 174.552 175.800 -0.149 0.000 1.155 335 F CA -1.159 56.766 58.000 -0.125 0.000 0.937 335 F CB 1.438 40.387 39.000 -0.085 0.000 1.361 335 F HN 0.221 nan 8.300 nan 0.000 0.472 336 T N 1.009 115.586 114.554 0.039 0.000 2.779 336 T HA 0.633 4.983 4.350 -0.001 0.000 0.280 336 T C -0.474 174.249 174.700 0.038 0.000 0.987 336 T CA -0.473 61.600 62.100 -0.045 0.000 0.966 336 T CB 1.250 70.121 68.868 0.006 0.000 0.933 336 T HN 0.924 nan 8.240 nan 0.000 0.442 337 T N -0.820 113.717 114.554 -0.028 0.000 2.908 337 T HA 0.529 4.879 4.350 -0.001 0.000 0.290 337 T C -0.196 174.538 174.700 0.057 0.000 1.034 337 T CA -0.886 61.224 62.100 0.016 0.000 1.010 337 T CB 1.198 70.057 68.868 -0.014 0.000 1.068 337 T HN 0.696 nan 8.240 nan 0.000 0.481 338 C N 2.738 122.101 119.300 0.105 0.000 2.307 338 C HA 0.604 5.064 4.460 -0.001 0.000 0.340 338 C C -0.091 175.046 174.990 0.245 0.000 1.275 338 C CA -0.250 58.924 59.018 0.261 0.000 1.811 338 C CB -0.900 27.088 27.740 0.414 0.000 2.372 338 C HN 0.951 nan 8.230 nan 0.000 0.531 339 E N 4.388 124.765 120.200 0.294 0.000 2.212 339 E HA 0.623 4.973 4.350 -0.001 0.000 0.268 339 E C -1.135 175.778 176.600 0.521 0.000 0.902 339 E CA -0.330 56.215 56.400 0.242 0.000 0.779 339 E CB 2.070 31.811 29.700 0.067 0.000 1.172 339 E HN 0.723 nan 8.360 nan 0.000 0.409 340 F N 0.059 120.217 119.950 0.346 0.000 2.588 340 F HA 0.625 5.151 4.527 -0.001 0.000 0.310 340 F C -1.693 174.164 175.800 0.095 0.000 1.082 340 F CA -1.029 57.188 58.000 0.362 0.000 0.929 340 F CB 1.146 40.165 39.000 0.030 0.000 1.254 340 F HN 0.254 nan 8.300 nan 0.000 0.455 341 Y N 3.895 124.661 120.300 0.777 0.000 2.391 341 Y HA 0.584 5.134 4.550 -0.001 0.000 0.341 341 Y C -0.245 175.982 175.900 0.546 0.000 0.965 341 Y CA -1.301 57.119 58.100 0.533 0.000 1.067 341 Y CB 2.282 40.952 38.460 0.350 0.000 1.199 341 Y HN 0.790 nan 8.280 nan 0.000 0.450 342 M N 1.768 121.670 119.600 0.504 0.000 2.142 342 M HA 0.923 5.403 4.480 -0.001 0.000 0.299 342 M C -0.925 175.450 176.300 0.126 0.000 0.960 342 M CA -0.981 54.478 55.300 0.265 0.000 0.920 342 M CB 1.755 34.514 32.600 0.265 0.000 1.541 342 M HN 0.601 nan 8.290 nan 0.000 0.429 343 A N 3.015 125.829 122.820 -0.010 0.000 2.462 343 A HA 0.428 4.748 4.320 -0.001 0.000 0.243 343 A C -0.147 177.310 177.584 -0.212 0.000 1.076 343 A CA 0.173 52.038 52.037 -0.288 0.000 0.773 343 A CB -0.596 18.073 19.000 -0.551 0.000 1.010 343 A HN 1.168 nan 8.150 nan 0.000 0.493 344 Y N -1.893 118.447 120.300 0.065 0.000 4.929 344 Y HA -0.234 4.315 4.550 -0.001 0.000 0.252 344 Y C 0.857 176.793 175.900 0.061 0.000 0.950 344 Y CA 0.566 58.695 58.100 0.048 0.000 1.935 344 Y CB -2.028 36.447 38.460 0.026 0.000 1.440 344 Y HN 1.105 nan 8.280 nan 0.000 0.567 345 A N 0.923 123.830 122.820 0.146 0.000 2.294 345 A HA 0.669 4.989 4.320 -0.001 0.000 0.330 345 A C 0.069 177.735 177.584 0.136 0.000 1.133 345 A CA 0.196 52.325 52.037 0.152 0.000 0.836 345 A CB 0.858 19.967 19.000 0.182 0.000 1.190 345 A HN 0.289 nan 8.150 nan 0.000 0.492 346 D N -1.411 119.080 120.400 0.152 0.000 2.585 346 D HA 0.304 4.943 4.640 -0.001 0.000 0.254 346 D C 0.500 176.944 176.300 0.240 0.000 1.067 346 D CA -0.351 53.749 54.000 0.166 0.000 1.090 346 D CB -0.014 40.874 40.800 0.145 0.000 1.408 346 D HN 0.505 nan 8.370 nan 0.000 0.554 347 Y N -0.673 119.627 120.300 -0.000 0.000 2.403 347 Y HA -0.040 4.509 4.550 -0.001 0.000 0.291 347 Y C 1.690 177.615 175.900 0.042 0.000 1.143 347 Y CA 1.448 59.601 58.100 0.089 0.000 1.257 347 Y CB -1.463 37.059 38.460 0.103 0.000 0.984 347 Y HN 0.528 nan 8.280 nan 0.000 0.550 348 H N 0.307 119.271 119.070 -0.177 0.000 2.357 348 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 348 H C 1.612 176.862 175.328 -0.129 0.000 1.082 348 H CA 1.179 57.047 56.048 -0.299 0.000 1.342 348 H CB 0.083 29.705 29.762 -0.234 0.000 1.389 348 H HN 0.349 nan 8.280 nan 0.000 0.511 349 D N 0.667 121.134 120.400 0.112 0.000 2.117 349 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 349 D C 2.137 178.504 176.300 0.112 0.000 0.987 349 D CA 0.824 54.884 54.000 0.099 0.000 0.829 349 D CB -0.122 40.753 40.800 0.124 0.000 0.961 349 D HN 0.375 nan 8.370 nan 0.000 0.460 350 L N 0.115 121.448 121.223 0.183 0.000 2.141 350 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 350 L C 2.617 179.598 176.870 0.185 0.000 1.094 350 L CA 0.511 55.519 54.840 0.280 0.000 0.763 350 L CB -0.341 41.982 42.059 0.440 0.000 0.908 350 L HN 0.010 nan 8.230 nan 0.000 0.437 351 M N -0.318 119.188 119.600 -0.156 0.000 2.080 351 M HA -0.249 4.230 4.480 -0.001 0.000 0.260 351 M C 2.115 178.317 176.300 -0.163 0.000 1.068 351 M CA 1.895 56.823 55.300 -0.620 0.000 1.109 351 M CB -0.319 31.700 32.600 -0.968 0.000 1.342 351 M HN 0.215 nan 8.290 nan 0.000 0.405 352 E N 0.290 120.442 120.200 -0.080 0.000 2.072 352 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 352 E C 1.897 178.517 176.600 0.034 0.000 0.985 352 E CA 1.089 57.474 56.400 -0.025 0.000 0.801 352 E CB -0.098 29.591 29.700 -0.018 0.000 0.750 352 E HN 0.502 nan 8.360 nan 0.000 0.452 353 I N 0.932 121.548 120.570 0.076 0.000 2.361 353 I HA -0.250 3.920 4.170 -0.001 0.000 0.251 353 I C 2.236 178.399 176.117 0.076 0.000 1.133 353 I CA 0.986 62.356 61.300 0.117 0.000 1.413 353 I CB -0.258 37.800 38.000 0.096 0.000 1.073 353 I HN 0.141 nan 8.210 nan 0.000 0.424 354 T N 0.069 114.715 114.554 0.153 0.000 2.737 354 T HA -0.169 4.181 4.350 -0.001 0.000 0.265 354 T C 1.732 176.564 174.700 0.220 0.000 1.038 354 T CA 1.297 63.586 62.100 0.315 0.000 1.144 354 T CB -0.187 69.103 68.868 0.703 0.000 0.866 354 T HN 0.385 nan 8.240 nan 0.000 0.434 355 E N 0.808 121.026 120.200 0.029 0.000 2.058 355 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 355 E C 2.252 178.813 176.600 -0.066 0.000 0.997 355 E CA 1.125 57.325 56.400 -0.333 0.000 0.801 355 E CB -0.093 29.305 29.700 -0.504 0.000 0.746 355 E HN 0.387 nan 8.360 nan 0.000 0.450 356 K N 0.484 120.894 120.400 0.016 0.000 2.097 356 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 356 K C 2.160 178.787 176.600 0.045 0.000 1.050 356 K CA 1.172 57.522 56.287 0.105 0.000 0.938 356 K CB -0.011 32.613 32.500 0.206 0.000 0.718 356 K HN 0.112 nan 8.250 nan 0.000 0.442 357 M N 0.245 119.719 119.600 -0.208 0.000 2.160 357 M HA -0.105 4.375 4.480 -0.001 0.000 0.264 357 M C 1.811 178.036 176.300 -0.126 0.000 1.073 357 M CA 1.147 56.098 55.300 -0.582 0.000 1.142 357 M CB 0.217 32.152 32.600 -1.108 0.000 1.358 357 M HN 0.013 nan 8.290 nan 0.000 0.422 358 V N 0.635 120.593 119.914 0.072 0.000 2.307 358 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 358 V C 2.640 178.814 176.094 0.133 0.000 1.045 358 V CA 2.054 64.465 62.300 0.185 0.000 1.024 358 V CB -0.916 31.175 31.823 0.446 0.000 0.651 358 V HN 0.715 nan 8.190 nan 0.000 0.449 359 S N 1.095 116.963 115.700 0.279 0.000 2.356 359 S HA -0.112 4.358 4.470 -0.001 0.000 0.223 359 S C 2.130 176.753 174.600 0.038 0.000 1.032 359 S CA 1.525 59.905 58.200 0.300 0.000 1.005 359 S CB -1.063 62.431 63.200 0.491 0.000 0.867 359 S HN 0.528 nan 8.310 nan 0.000 0.449 360 G N 1.210 110.053 108.800 0.072 0.000 2.432 360 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.219 360 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.219 360 G C 1.444 176.182 174.900 -0.270 0.000 1.135 360 G CA 0.931 46.051 45.100 0.033 0.000 0.767 360 G HN 0.529 nan 8.290 nan 0.000 0.550 361 M N 0.256 119.584 119.600 -0.453 0.000 2.123 361 M HA -0.014 4.465 4.480 -0.001 0.000 0.263 361 M C 2.553 178.545 176.300 -0.513 0.000 1.069 361 M CA 1.162 55.949 55.300 -0.855 0.000 1.133 361 M CB -0.100 32.167 32.600 -0.556 0.000 1.356 361 M HN 0.090 nan 8.290 nan 0.000 0.415 362 V N 1.378 121.050 119.914 -0.404 0.000 2.255 362 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 362 V C 2.395 178.262 176.094 -0.379 0.000 1.051 362 V CA 2.328 64.380 62.300 -0.412 0.000 1.018 362 V CB -1.008 30.475 31.823 -0.567 0.000 0.641 362 V HN 0.503 nan 8.190 nan 0.000 0.445 363 K N 0.341 120.440 120.400 -0.501 0.000 2.026 363 K HA -0.245 4.075 4.320 -0.001 0.000 0.208 363 K C 2.170 178.601 176.600 -0.282 0.000 1.048 363 K CA 2.256 58.201 56.287 -0.570 0.000 0.929 363 K CB -0.691 31.163 32.500 -1.076 0.000 0.713 363 K HN 0.652 nan 8.250 nan 0.000 0.439 364 H N -0.350 118.528 119.070 -0.320 0.000 2.353 364 H HA -0.015 4.541 4.556 -0.001 0.000 0.300 364 H C 1.582 176.804 175.328 -0.175 0.000 1.090 364 H CA 2.137 58.066 56.048 -0.198 0.000 1.327 364 H CB 0.089 29.748 29.762 -0.171 0.000 1.383 364 H HN 0.159 nan 8.280 nan 0.000 0.508 365 I N 0.432 120.881 120.570 -0.202 0.000 2.141 365 I HA -0.201 3.968 4.170 -0.001 0.000 0.236 365 I C 2.656 178.667 176.117 -0.177 0.000 1.071 365 I CA 1.724 62.913 61.300 -0.185 0.000 1.345 365 I CB -1.704 36.199 38.000 -0.161 0.000 1.066 365 I HN 0.538 nan 8.210 nan 0.000 0.406 366 T N -0.778 113.679 114.554 -0.162 0.000 2.571 366 T HA 0.084 4.433 4.350 -0.001 0.000 0.255 366 T C 1.564 176.201 174.700 -0.105 0.000 1.100 366 T CA 1.605 63.636 62.100 -0.114 0.000 1.199 366 T CB -0.611 68.200 68.868 -0.095 0.000 0.870 366 T HN 0.460 nan 8.240 nan 0.000 0.399 367 G N -0.325 108.408 108.800 -0.111 0.000 4.106 367 G HA2 0.284 4.244 3.960 -0.001 0.000 0.220 367 G HA3 0.284 4.244 3.960 -0.001 0.000 0.220 367 G C 0.050 174.917 174.900 -0.054 0.000 0.853 367 G CA 0.481 45.530 45.100 -0.085 0.000 0.920 367 G HN 1.045 nan 8.290 nan 0.000 0.715 368 S N -1.342 114.315 115.700 -0.072 0.000 2.596 368 S HA 0.621 5.090 4.470 -0.001 0.000 0.270 368 S C -0.035 174.535 174.600 -0.050 0.000 1.155 368 S CA -0.432 57.775 58.200 0.012 0.000 0.827 368 S CB 0.886 64.126 63.200 0.067 0.000 1.130 368 S HN 0.230 nan 8.310 nan 0.000 0.467 369 Y N 1.224 121.570 120.300 0.076 0.000 2.490 369 Y HA 0.380 4.930 4.550 -0.000 0.000 0.281 369 Y C 0.833 176.846 175.900 0.190 0.000 1.174 369 Y CA 0.151 58.330 58.100 0.132 0.000 1.295 369 Y CB 0.313 38.858 38.460 0.140 0.000 1.062 369 Y HN 0.217 nan 8.280 nan 0.000 0.522 370 K N 0.923 121.472 120.400 0.248 0.000 2.182 370 K HA 0.588 4.907 4.320 -0.001 0.000 0.262 370 K C -0.953 175.749 176.600 0.170 0.000 0.957 370 K CA -0.602 55.808 56.287 0.205 0.000 0.842 370 K CB 2.707 35.290 32.500 0.138 0.000 1.099 370 K HN -0.256 nan 8.250 nan 0.000 0.438 371 V N 1.960 122.000 119.914 0.209 0.000 2.656 371 V HA 0.261 4.380 4.120 -0.001 0.000 0.307 371 V C -0.126 176.061 176.094 0.154 0.000 1.051 371 V CA -0.829 61.578 62.300 0.178 0.000 0.893 371 V CB 2.149 34.117 31.823 0.241 0.000 0.999 371 V HN 0.736 nan 8.190 nan 0.000 0.426 372 T N 4.386 119.012 114.554 0.120 0.000 2.856 372 T HA 0.415 4.764 4.350 -0.001 0.000 0.292 372 T C -0.847 173.935 174.700 0.137 0.000 0.980 372 T CA 0.103 62.248 62.100 0.075 0.000 1.091 372 T CB 0.363 69.240 68.868 0.014 0.000 0.936 372 T HN 0.635 nan 8.240 nan 0.000 0.503 373 Y N 2.549 122.793 120.300 -0.092 0.000 2.338 373 Y HA 0.411 4.961 4.550 -0.001 0.000 0.333 373 Y C -0.729 175.084 175.900 -0.146 0.000 0.968 373 Y CA -1.061 57.025 58.100 -0.024 0.000 1.123 373 Y CB 0.937 39.416 38.460 0.032 0.000 1.165 373 Y HN 0.755 nan 8.280 nan 0.000 0.452 374 H N 7.844 126.872 119.070 -0.070 0.000 2.683 374 H HA 0.263 4.818 4.556 -0.001 0.000 0.270 374 H C -2.129 173.021 175.328 -0.297 0.000 1.201 374 H CA -2.100 53.822 56.048 -0.209 0.000 1.277 374 H CB 1.111 30.822 29.762 -0.084 0.000 1.400 374 H HN 0.569 nan 8.280 nan 0.000 0.504 375 P HA -0.090 nan 4.420 nan 0.000 0.221 375 P C 0.183 177.449 177.300 -0.055 0.000 1.150 375 P CA 1.006 63.913 63.100 -0.322 0.000 0.800 375 P CB 0.541 32.005 31.700 -0.394 0.000 0.787 376 D N -0.654 119.726 120.400 -0.035 0.000 2.643 376 D HA 0.321 4.960 4.640 -0.001 0.000 0.244 376 D C 1.047 177.348 176.300 0.002 0.000 1.257 376 D CA 0.184 54.183 54.000 -0.002 0.000 0.831 376 D CB 0.264 41.063 40.800 -0.001 0.000 1.043 376 D HN 0.054 nan 8.370 nan 0.000 0.488 377 G N 2.175 110.981 108.800 0.010 0.000 2.828 377 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.463 377 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.463 377 G C -2.017 172.834 174.900 -0.080 0.000 1.394 377 G CA -0.819 44.265 45.100 -0.027 0.000 0.862 377 G HN 0.004 nan 8.290 nan 0.000 0.540 378 P HA 0.060 nan 4.420 nan 0.000 0.220 378 P C 1.119 178.317 177.300 -0.171 0.000 1.148 378 P CA 1.459 64.376 63.100 -0.305 0.000 0.803 378 P CB 0.129 31.676 31.700 -0.255 0.000 0.782 379 E N -0.570 119.573 120.200 -0.095 0.000 2.335 379 E HA 0.276 4.625 4.350 -0.001 0.000 0.191 379 E C 0.871 177.451 176.600 -0.034 0.000 1.077 379 E CA -0.183 56.181 56.400 -0.059 0.000 1.010 379 E CB -0.649 29.020 29.700 -0.051 0.000 1.141 379 E HN 0.144 nan 8.360 nan 0.000 0.452 380 G N -0.583 108.208 108.800 -0.015 0.000 3.075 380 G HA2 0.320 4.280 3.960 -0.001 0.000 0.253 380 G HA3 0.320 4.280 3.960 -0.001 0.000 0.253 380 G C -0.676 174.212 174.900 -0.019 0.000 1.353 380 G CA -0.772 44.323 45.100 -0.008 0.000 1.051 380 G HN 0.022 nan 8.290 nan 0.000 0.553 381 Q N -0.419 119.330 119.800 -0.085 0.000 2.327 381 Q HA 0.509 4.849 4.340 -0.001 0.000 0.254 381 Q C -0.482 175.261 176.000 -0.427 0.000 0.952 381 Q CA -0.262 55.377 55.803 -0.273 0.000 0.884 381 Q CB 1.554 30.094 28.738 -0.329 0.000 1.224 381 Q HN 0.525 nan 8.270 nan 0.000 0.422 382 A N 3.118 125.593 122.820 -0.576 0.000 2.287 382 A HA 0.581 4.900 4.320 -0.001 0.000 0.317 382 A C -1.491 175.687 177.584 -0.678 0.000 1.220 382 A CA -0.610 51.034 52.037 -0.655 0.000 0.835 382 A CB 0.380 19.052 19.000 -0.548 0.000 1.180 382 A HN 0.620 nan 8.150 nan 0.000 0.500 383 Y N 1.394 121.552 120.300 -0.237 0.000 2.335 383 Y HA 0.407 4.956 4.550 -0.001 0.000 0.338 383 Y C 0.328 176.201 175.900 -0.045 0.000 0.977 383 Y CA -1.144 56.892 58.100 -0.106 0.000 1.114 383 Y CB 1.412 39.837 38.460 -0.060 0.000 1.182 383 Y HN 0.858 nan 8.280 nan 0.000 0.463 384 D N 1.331 121.785 120.400 0.090 0.000 2.372 384 D HA 0.349 4.989 4.640 -0.001 0.000 0.243 384 D C -1.001 175.344 176.300 0.074 0.000 1.121 384 D CA -0.134 53.910 54.000 0.074 0.000 0.898 384 D CB 1.224 42.051 40.800 0.044 0.000 1.202 384 D HN 0.221 nan 8.370 nan 0.000 0.428 385 V N 2.324 122.270 119.914 0.054 0.000 2.448 385 V HA 0.259 4.378 4.120 -0.001 0.000 0.295 385 V C -0.511 175.521 176.094 -0.104 0.000 1.025 385 V CA -0.879 61.370 62.300 -0.084 0.000 0.859 385 V CB 1.509 33.232 31.823 -0.166 0.000 0.988 385 V HN 0.669 nan 8.190 nan 0.000 0.431 386 D N 3.205 123.478 120.400 -0.211 0.000 2.373 386 D HA 0.351 4.990 4.640 -0.001 0.000 0.227 386 D C 0.020 176.193 176.300 -0.213 0.000 1.091 386 D CA -0.269 53.672 54.000 -0.098 0.000 0.840 386 D CB 0.960 41.727 40.800 -0.055 0.000 1.060 386 D HN 0.374 nan 8.370 nan 0.000 0.502 387 F N 1.370 121.352 119.950 0.053 0.000 2.660 387 F HA 0.115 4.642 4.527 -0.000 0.000 0.302 387 F C 1.074 177.094 175.800 0.366 0.000 1.103 387 F CA -0.136 57.936 58.000 0.120 0.000 1.340 387 F CB 0.234 39.294 39.000 0.101 0.000 1.048 387 F HN 0.132 nan 8.300 nan 0.000 0.551 388 T N 4.074 118.834 114.554 0.343 0.000 2.817 388 T HA 0.101 4.450 4.350 -0.001 0.000 0.295 388 T C -2.244 172.586 174.700 0.216 0.000 0.958 388 T CA -1.075 61.135 62.100 0.182 0.000 1.157 388 T CB 0.327 69.200 68.868 0.009 0.000 0.898 388 T HN -0.089 nan 8.240 nan 0.000 0.536 389 P HA 0.353 nan 4.420 nan 0.000 0.277 389 P C -2.380 174.912 177.300 -0.014 0.000 1.240 389 P CA -1.660 61.441 63.100 0.002 0.000 0.798 389 P CB -0.203 31.415 31.700 -0.137 0.000 0.979 390 P HA 0.330 nan 4.420 nan 0.000 0.281 390 P C -0.575 176.783 177.300 0.097 0.000 1.249 390 P CA -0.428 62.638 63.100 -0.056 0.000 0.810 390 P CB 0.772 32.461 31.700 -0.019 0.000 1.008 391 F N 0.089 120.027 119.950 -0.020 0.000 2.382 391 F HA 0.321 4.847 4.527 -0.001 0.000 0.331 391 F C 1.834 177.592 175.800 -0.069 0.000 1.121 391 F CA -1.181 56.725 58.000 -0.157 0.000 1.183 391 F CB 0.851 39.557 39.000 -0.491 0.000 1.207 391 F HN 0.201 nan 8.300 nan 0.000 0.555 392 R N 1.722 122.283 120.500 0.101 0.000 2.623 392 R HA 0.195 4.535 4.340 -0.001 0.000 0.271 392 R C -0.855 175.536 176.300 0.151 0.000 1.043 392 R CA -0.068 56.079 56.100 0.078 0.000 1.083 392 R CB 0.548 30.851 30.300 0.006 0.000 0.974 392 R HN 0.693 nan 8.270 nan 0.000 0.436 393 R N 4.741 125.344 120.500 0.172 0.000 2.494 393 R HA 0.439 4.778 4.340 -0.001 0.000 0.305 393 R C -0.560 175.830 176.300 0.150 0.000 0.959 393 R CA -0.604 55.632 56.100 0.226 0.000 0.864 393 R CB 1.576 32.002 30.300 0.209 0.000 1.159 393 R HN 0.584 nan 8.270 nan 0.000 0.446 394 I N -0.695 119.972 120.570 0.161 0.000 2.608 394 I HA 0.530 4.700 4.170 -0.001 0.000 0.295 394 I C -0.964 175.227 176.117 0.124 0.000 1.049 394 I CA -1.215 60.150 61.300 0.108 0.000 1.063 394 I CB 2.347 40.383 38.000 0.061 0.000 1.248 394 I HN 0.356 nan 8.210 nan 0.000 0.424 395 N N 5.728 124.483 118.700 0.091 0.000 2.458 395 N HA 0.226 4.966 4.740 -0.001 0.000 0.270 395 N C 0.664 176.196 175.510 0.038 0.000 1.102 395 N CA -0.419 52.681 53.050 0.084 0.000 0.967 395 N CB 1.924 40.448 38.487 0.063 0.000 1.078 395 N HN 0.891 nan 8.380 nan 0.000 0.471 396 M N 2.669 122.279 119.600 0.016 0.000 2.082 396 M HA -0.205 4.274 4.480 -0.001 0.000 0.258 396 M C 0.903 177.193 176.300 -0.017 0.000 1.071 396 M CA 1.998 57.276 55.300 -0.037 0.000 1.103 396 M CB 0.015 32.536 32.600 -0.132 0.000 1.307 396 M HN 0.282 nan 8.290 nan 0.000 0.409 397 V N 0.597 120.500 119.914 -0.018 0.000 2.358 397 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 397 V C 2.095 178.188 176.094 -0.002 0.000 1.047 397 V CA 2.175 64.475 62.300 -0.001 0.000 1.035 397 V CB -0.970 30.824 31.823 -0.048 0.000 0.658 397 V HN 0.542 nan 8.190 nan 0.000 0.452 398 E N -0.234 119.960 120.200 -0.010 0.000 2.077 398 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 398 E C 2.293 178.888 176.600 -0.007 0.000 0.989 398 E CA 1.221 57.617 56.400 -0.007 0.000 0.800 398 E CB -0.081 29.618 29.700 -0.001 0.000 0.746 398 E HN 0.560 nan 8.360 nan 0.000 0.452 399 E N 0.435 120.633 120.200 -0.003 0.000 2.216 399 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 399 E C 2.127 178.716 176.600 -0.019 0.000 0.988 399 E CA 0.137 56.533 56.400 -0.007 0.000 0.834 399 E CB 0.107 29.808 29.700 0.002 0.000 0.772 399 E HN 0.280 nan 8.360 nan 0.000 0.479 400 L N 0.945 122.158 121.223 -0.017 0.000 2.056 400 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 400 L C 2.074 178.895 176.870 -0.081 0.000 1.078 400 L CA 1.392 56.212 54.840 -0.034 0.000 0.749 400 L CB -0.135 41.923 42.059 -0.002 0.000 0.901 400 L HN 0.121 nan 8.230 nan 0.000 0.433 401 E N -0.236 119.934 120.200 -0.050 0.000 2.110 401 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 401 E C 2.101 178.655 176.600 -0.078 0.000 0.988 401 E CA 1.258 57.623 56.400 -0.059 0.000 0.804 401 E CB 0.134 29.818 29.700 -0.026 0.000 0.745 401 E HN 0.469 nan 8.360 nan 0.000 0.458 402 K N 0.193 120.557 120.400 -0.060 0.000 2.076 402 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 402 K C 2.071 178.626 176.600 -0.075 0.000 1.051 402 K CA 0.906 57.160 56.287 -0.055 0.000 0.949 402 K CB 0.027 32.509 32.500 -0.030 0.000 0.726 402 K HN 0.006 nan 8.250 nan 0.000 0.443 403 A N 0.998 123.766 122.820 -0.087 0.000 2.067 403 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 403 A C 1.947 179.361 177.584 -0.284 0.000 1.158 403 A CA 1.052 53.032 52.037 -0.094 0.000 0.661 403 A CB -0.399 18.603 19.000 0.003 0.000 0.801 403 A HN 0.147 nan 8.150 nan 0.000 0.452 404 L N -1.488 119.511 121.223 -0.373 0.000 2.341 404 L HA 0.149 4.489 4.340 -0.001 0.000 0.214 404 L C 1.697 178.426 176.870 -0.236 0.000 1.115 404 L CA 0.596 55.159 54.840 -0.461 0.000 0.820 404 L CB -0.308 41.509 42.059 -0.404 0.000 0.944 404 L HN 0.549 nan 8.230 nan 0.000 0.452 405 G N 1.574 110.284 108.800 -0.151 0.000 2.221 405 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.265 405 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.265 405 G C 0.072 174.924 174.900 -0.080 0.000 1.041 405 G CA 0.714 45.759 45.100 -0.092 0.000 0.807 405 G HN 0.435 nan 8.290 nan 0.000 0.502 406 M N -2.764 116.784 119.600 -0.086 0.000 2.465 406 M HA 0.784 5.264 4.480 -0.001 0.000 0.284 406 M C -0.736 175.535 176.300 -0.049 0.000 1.212 406 M CA -1.416 53.845 55.300 -0.065 0.000 0.910 406 M CB 1.404 33.960 32.600 -0.073 0.000 1.725 406 M HN -0.141 nan 8.290 nan 0.000 0.477 407 K N 2.012 122.394 120.400 -0.030 0.000 2.350 407 K HA 0.615 4.935 4.320 -0.001 0.000 0.279 407 K C -1.003 175.594 176.600 -0.004 0.000 1.027 407 K CA 0.148 56.427 56.287 -0.013 0.000 0.969 407 K CB 0.630 33.127 32.500 -0.005 0.000 0.954 407 K HN 0.631 nan 8.250 nan 0.000 0.474 408 L N 4.173 125.410 121.223 0.024 0.000 2.365 408 L HA 0.494 4.833 4.340 -0.001 0.000 0.267 408 L C -1.837 175.087 176.870 0.090 0.000 1.033 408 L CA -2.367 52.504 54.840 0.052 0.000 0.802 408 L CB 0.947 43.072 42.059 0.110 0.000 1.267 408 L HN 0.507 nan 8.230 nan 0.000 0.457 409 P HA -0.041 nan 4.420 nan 0.000 0.266 409 P C -0.794 176.654 177.300 0.247 0.000 1.193 409 P CA -0.146 63.041 63.100 0.145 0.000 0.770 409 P CB 0.349 32.106 31.700 0.096 0.000 0.836 410 E N 0.792 121.082 120.200 0.149 0.000 2.502 410 E HA -0.048 4.301 4.350 -0.001 0.000 0.261 410 E C 1.108 177.775 176.600 0.111 0.000 0.974 410 E CA 0.684 57.141 56.400 0.095 0.000 0.936 410 E CB 0.076 29.808 29.700 0.054 0.000 0.926 410 E HN 0.507 nan 8.360 nan 0.000 0.459 411 T N 0.942 115.443 114.554 -0.087 0.000 2.946 411 T HA -0.227 4.123 4.350 -0.001 0.000 0.271 411 T C 1.111 175.694 174.700 -0.195 0.000 1.104 411 T CA 1.312 63.171 62.100 -0.402 0.000 1.114 411 T CB -0.255 68.356 68.868 -0.428 0.000 0.867 411 T HN 0.543 nan 8.240 nan 0.000 0.513 412 N N 1.164 119.843 118.700 -0.036 0.000 2.398 412 N HA 0.037 4.777 4.740 -0.001 0.000 0.188 412 N C 1.063 176.621 175.510 0.080 0.000 1.122 412 N CA 0.082 53.139 53.050 0.011 0.000 0.866 412 N CB -0.279 38.208 38.487 0.001 0.000 0.970 412 N HN 0.462 nan 8.380 nan 0.000 0.462 413 L N -0.481 120.844 121.223 0.170 0.000 2.818 413 L HA 0.319 4.659 4.340 -0.001 0.000 0.243 413 L C 0.563 177.584 176.870 0.250 0.000 1.185 413 L CA -0.333 54.610 54.840 0.173 0.000 0.988 413 L CB -0.195 41.941 42.059 0.129 0.000 1.292 413 L HN -0.146 nan 8.230 nan 0.000 0.519 414 F N 0.679 120.625 119.950 -0.006 0.000 2.699 414 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 414 F C 2.182 177.979 175.800 -0.004 0.000 1.154 414 F CA 0.713 58.711 58.000 -0.004 0.000 1.457 414 F CB 0.040 39.040 39.000 0.000 0.000 1.106 414 F HN 0.144 nan 8.300 nan 0.000 0.585 415 E N -0.657 119.620 120.200 0.130 0.000 2.400 415 E HA 0.003 4.353 4.350 -0.001 0.000 0.195 415 E C 1.208 177.819 176.600 0.018 0.000 1.012 415 E CA 0.447 56.883 56.400 0.060 0.000 0.875 415 E CB -0.459 29.270 29.700 0.049 0.000 0.859 415 E HN 0.315 nan 8.360 nan 0.000 0.498 416 T N -0.383 114.178 114.554 0.012 0.000 2.860 416 T HA 0.081 4.431 4.350 -0.001 0.000 0.299 416 T C 1.131 175.813 174.700 -0.030 0.000 1.045 416 T CA -0.315 61.780 62.100 -0.007 0.000 1.071 416 T CB 1.788 70.654 68.868 -0.003 0.000 0.985 416 T HN -0.193 nan 8.240 nan 0.000 0.537 417 E N 0.596 120.780 120.200 -0.026 0.000 2.152 417 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 417 E C 1.906 178.481 176.600 -0.042 0.000 0.983 417 E CA 1.423 57.804 56.400 -0.032 0.000 0.818 417 E CB -0.354 29.332 29.700 -0.023 0.000 0.758 417 E HN 0.837 nan 8.360 nan 0.000 0.467 418 E N -0.470 119.708 120.200 -0.037 0.000 2.058 418 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 418 E C 1.987 178.549 176.600 -0.065 0.000 0.997 418 E CA 1.824 58.200 56.400 -0.041 0.000 0.801 418 E CB -0.347 29.336 29.700 -0.029 0.000 0.746 418 E HN 0.414 nan 8.360 nan 0.000 0.450 419 T N 0.140 114.640 114.554 -0.089 0.000 2.867 419 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 419 T C 1.911 176.499 174.700 -0.186 0.000 1.057 419 T CA 0.936 62.940 62.100 -0.160 0.000 1.136 419 T CB -0.024 68.703 68.868 -0.235 0.000 0.874 419 T HN 0.017 nan 8.240 nan 0.000 0.466 420 R N 0.460 120.875 120.500 -0.141 0.000 2.073 420 R HA -0.059 4.280 4.340 -0.001 0.000 0.234 420 R C 2.635 178.882 176.300 -0.088 0.000 1.134 420 R CA 1.597 57.628 56.100 -0.116 0.000 0.952 420 R CB -0.279 29.974 30.300 -0.078 0.000 0.850 420 R HN 0.402 nan 8.270 nan 0.000 0.433 421 K N 0.415 120.773 120.400 -0.070 0.000 2.026 421 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 421 K C 2.182 178.748 176.600 -0.057 0.000 1.048 421 K CA 1.469 57.724 56.287 -0.053 0.000 0.929 421 K CB -0.141 32.335 32.500 -0.041 0.000 0.713 421 K HN 0.157 nan 8.250 nan 0.000 0.439 422 I N 1.254 121.781 120.570 -0.071 0.000 2.113 422 I HA -0.371 3.798 4.170 -0.001 0.000 0.242 422 I C 2.209 178.280 176.117 -0.077 0.000 1.064 422 I CA 1.474 62.731 61.300 -0.072 0.000 1.320 422 I CB -0.233 37.716 38.000 -0.084 0.000 1.028 422 I HN 0.208 nan 8.210 nan 0.000 0.406 423 L N -0.252 120.908 121.223 -0.105 0.000 2.141 423 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 423 L C 2.324 179.162 176.870 -0.053 0.000 1.094 423 L CA 1.134 55.919 54.840 -0.093 0.000 0.763 423 L CB -0.667 41.311 42.059 -0.134 0.000 0.908 423 L HN 0.367 nan 8.230 nan 0.000 0.437 424 D N 0.340 120.709 120.400 -0.051 0.000 2.078 424 D HA -0.212 4.428 4.640 -0.001 0.000 0.193 424 D C 1.599 177.886 176.300 -0.021 0.000 0.990 424 D CA 1.438 55.420 54.000 -0.031 0.000 0.827 424 D CB 0.069 40.850 40.800 -0.031 0.000 0.975 424 D HN 0.223 nan 8.370 nan 0.000 0.451 425 D N 0.442 120.826 120.400 -0.026 0.000 2.149 425 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 425 D C 2.240 178.532 176.300 -0.013 0.000 1.001 425 D CA 0.660 54.648 54.000 -0.019 0.000 0.849 425 D CB -0.370 40.416 40.800 -0.024 0.000 0.939 425 D HN 0.413 nan 8.370 nan 0.000 0.449 426 I N 0.270 120.829 120.570 -0.018 0.000 2.315 426 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 426 I C 2.420 178.552 176.117 0.026 0.000 1.117 426 I CA 0.543 61.837 61.300 -0.010 0.000 1.404 426 I CB -0.176 37.804 38.000 -0.032 0.000 1.071 426 I HN 0.064 nan 8.210 nan 0.000 0.419 427 C N 0.038 119.354 119.300 0.027 0.000 2.435 427 C HA -0.082 4.378 4.460 -0.001 0.000 0.279 427 C C 2.894 177.905 174.990 0.035 0.000 1.321 427 C CA 0.377 59.423 59.018 0.047 0.000 1.752 427 C CB -0.630 27.128 27.740 0.029 0.000 1.959 427 C HN 0.343 nan 8.230 nan 0.000 0.500 428 V N 1.330 121.255 119.914 0.018 0.000 2.307 428 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 428 V C 2.699 178.805 176.094 0.020 0.000 1.045 428 V CA 2.165 64.473 62.300 0.013 0.000 1.024 428 V CB -1.193 30.632 31.823 0.004 0.000 0.651 428 V HN 0.567 nan 8.190 nan 0.000 0.449 429 A N -0.901 121.931 122.820 0.020 0.000 2.070 429 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 429 A C 1.996 179.608 177.584 0.046 0.000 1.159 429 A CA 1.360 53.411 52.037 0.023 0.000 0.656 429 A CB -0.178 18.828 19.000 0.011 0.000 0.800 429 A HN 0.424 nan 8.150 nan 0.000 0.453 430 K N -1.551 118.893 120.400 0.074 0.000 2.387 430 K HA 0.433 4.753 4.320 -0.001 0.000 0.203 430 K C 0.547 177.198 176.600 0.085 0.000 1.030 430 K CA 0.505 56.871 56.287 0.131 0.000 1.099 430 K CB 0.124 32.788 32.500 0.273 0.000 0.863 430 K HN 0.716 nan 8.250 nan 0.000 0.529 431 A N 1.028 123.876 122.820 0.047 0.000 2.745 431 A HA -0.151 4.169 4.320 -0.001 0.000 0.296 431 A C 0.189 177.776 177.584 0.006 0.000 1.500 431 A CA 0.630 52.678 52.037 0.019 0.000 0.766 431 A CB -2.282 16.724 19.000 0.009 0.000 1.030 431 A HN 0.019 nan 8.150 nan 0.000 0.489 432 V N 1.011 120.938 119.914 0.022 0.000 2.385 432 V HA 0.229 4.349 4.120 -0.001 0.000 0.269 432 V C 0.828 176.924 176.094 0.003 0.000 1.043 432 V CA -0.435 61.867 62.300 0.004 0.000 0.906 432 V CB 1.191 33.037 31.823 0.039 0.000 0.995 432 V HN 0.582 nan 8.190 nan 0.000 0.467 433 E N 2.406 122.601 120.200 -0.010 0.000 2.398 433 E HA 0.242 4.592 4.350 -0.001 0.000 0.263 433 E C -0.463 176.135 176.600 -0.004 0.000 1.046 433 E CA -0.022 56.374 56.400 -0.007 0.000 0.908 433 E CB 1.134 30.826 29.700 -0.012 0.000 0.963 433 E HN 0.753 nan 8.360 nan 0.000 0.431 434 C N 5.597 124.895 119.300 -0.003 0.000 3.027 434 C HA 0.314 4.773 4.460 -0.001 0.000 0.350 434 C C -2.631 172.356 174.990 -0.005 0.000 1.042 434 C CA -1.884 57.133 59.018 -0.002 0.000 1.350 434 C CB -0.277 27.464 27.740 0.002 0.000 1.809 434 C HN 0.553 nan 8.230 nan 0.000 0.513 435 P HA 0.244 nan 4.420 nan 0.000 0.268 435 P C -2.455 174.840 177.300 -0.007 0.000 1.208 435 P CA -0.521 62.574 63.100 -0.008 0.000 0.777 435 P CB 0.132 31.826 31.700 -0.011 0.000 0.875 436 P HA 0.163 nan 4.420 nan 0.000 0.272 436 P C -2.373 174.922 177.300 -0.009 0.000 1.223 436 P CA -1.205 61.890 63.100 -0.009 0.000 0.784 436 P CB -0.807 30.887 31.700 -0.008 0.000 0.923 437 P HA 0.261 nan 4.420 nan 0.000 0.279 437 P C -0.265 177.030 177.300 -0.009 0.000 1.239 437 P CA -0.276 62.817 63.100 -0.010 0.000 0.789 437 P CB 0.818 32.511 31.700 -0.012 0.000 0.933 438 R N 1.216 121.709 120.500 -0.011 0.000 4.138 438 R HA 0.183 4.522 4.340 -0.001 0.000 0.206 438 R C 0.733 177.023 176.300 -0.016 0.000 1.667 438 R CA -0.132 55.961 56.100 -0.012 0.000 1.481 438 R CB -0.506 29.786 30.300 -0.013 0.000 1.388 438 R HN 0.567 nan 8.270 nan 0.000 0.776 439 T N -3.101 111.445 114.554 -0.013 0.000 2.882 439 T HA 0.088 4.438 4.350 -0.001 0.000 0.287 439 T C 1.552 176.240 174.700 -0.020 0.000 1.014 439 T CA -0.648 61.443 62.100 -0.015 0.000 1.049 439 T CB 1.650 70.514 68.868 -0.007 0.000 1.001 439 T HN 0.117 nan 8.240 nan 0.000 0.525 440 T N 1.836 116.370 114.554 -0.033 0.000 2.624 440 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 440 T C 2.373 177.066 174.700 -0.012 0.000 1.041 440 T CA 1.904 63.972 62.100 -0.054 0.000 1.159 440 T CB -0.983 67.838 68.868 -0.078 0.000 0.863 440 T HN 0.845 nan 8.240 nan 0.000 0.434 441 A N 1.486 124.318 122.820 0.021 0.000 1.940 441 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 441 A C 2.374 179.986 177.584 0.047 0.000 1.176 441 A CA 1.567 53.635 52.037 0.052 0.000 0.631 441 A CB -0.426 18.606 19.000 0.054 0.000 0.814 441 A HN 0.502 nan 8.150 nan 0.000 0.446 442 R N -0.858 119.659 120.500 0.027 0.000 2.100 442 R HA 0.192 4.532 4.340 -0.001 0.000 0.220 442 R C 2.000 178.313 176.300 0.021 0.000 1.091 442 R CA 0.881 56.996 56.100 0.026 0.000 0.986 442 R CB -0.418 29.891 30.300 0.014 0.000 0.888 442 R HN 0.450 nan 8.270 nan 0.000 0.444 443 L N 0.867 122.094 121.223 0.007 0.000 2.046 443 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 443 L C 2.480 179.361 176.870 0.018 0.000 1.077 443 L CA 1.213 56.055 54.840 0.004 0.000 0.747 443 L CB -0.404 41.642 42.059 -0.021 0.000 0.896 443 L HN 0.210 nan 8.230 nan 0.000 0.432 444 L N -0.217 121.018 121.223 0.021 0.000 2.027 444 L HA -0.252 4.087 4.340 -0.001 0.000 0.206 444 L C 2.262 179.171 176.870 0.064 0.000 1.074 444 L CA 1.707 56.576 54.840 0.048 0.000 0.745 444 L CB -0.286 41.820 42.059 0.079 0.000 0.898 444 L HN 0.338 nan 8.230 nan 0.000 0.433 445 D N -0.371 120.069 120.400 0.066 0.000 2.117 445 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 445 D C 2.126 178.460 176.300 0.057 0.000 0.987 445 D CA 1.177 55.221 54.000 0.073 0.000 0.829 445 D CB 0.229 41.078 40.800 0.082 0.000 0.961 445 D HN -0.001 nan 8.370 nan 0.000 0.460 446 K N 0.230 120.657 120.400 0.046 0.000 2.009 446 K HA -0.119 4.201 4.320 -0.001 0.000 0.210 446 K C 2.432 179.058 176.600 0.044 0.000 1.049 446 K CA 0.680 56.986 56.287 0.033 0.000 0.929 446 K CB -0.956 31.559 32.500 0.025 0.000 0.714 446 K HN 0.318 nan 8.250 nan 0.000 0.440 447 L N 0.831 122.106 121.223 0.087 0.000 2.043 447 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 447 L C 2.468 179.450 176.870 0.186 0.000 1.075 447 L CA 1.052 56.003 54.840 0.186 0.000 0.752 447 L CB -0.616 41.540 42.059 0.162 0.000 0.891 447 L HN -0.081 nan 8.230 nan 0.000 0.432 448 V N -0.059 119.908 119.914 0.089 0.000 2.427 448 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 448 V C 2.608 178.683 176.094 -0.032 0.000 1.051 448 V CA 1.789 64.107 62.300 0.030 0.000 1.048 448 V CB -1.170 30.648 31.823 -0.008 0.000 0.666 448 V HN 0.575 nan 8.190 nan 0.000 0.456 449 G N -0.140 108.648 108.800 -0.020 0.000 2.440 449 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.218 449 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.218 449 G C 1.542 176.379 174.900 -0.106 0.000 1.154 449 G CA 1.156 46.225 45.100 -0.051 0.000 0.767 449 G HN 0.604 nan 8.290 nan 0.000 0.552 450 E N -1.071 119.044 120.200 -0.142 0.000 2.190 450 E HA 0.134 4.483 4.350 -0.001 0.000 0.191 450 E C 1.814 178.146 176.600 -0.446 0.000 0.978 450 E CA 0.248 56.454 56.400 -0.324 0.000 0.839 450 E CB -0.091 29.332 29.700 -0.461 0.000 0.787 450 E HN 0.406 nan 8.360 nan 0.000 0.473 451 F N -0.200 119.712 119.950 -0.062 0.000 2.437 451 F HA 0.236 4.763 4.527 -0.000 0.000 0.288 451 F C 1.743 177.490 175.800 -0.088 0.000 1.085 451 F CA 0.407 58.368 58.000 -0.064 0.000 1.430 451 F CB 0.217 39.189 39.000 -0.048 0.000 1.120 451 F HN 0.000 nan 8.300 nan 0.000 0.556 452 L N -0.877 120.368 121.223 0.037 0.000 2.269 452 L HA 0.072 4.411 4.340 -0.001 0.000 0.200 452 L C 1.998 178.751 176.870 -0.195 0.000 1.069 452 L CA 0.667 55.466 54.840 -0.069 0.000 0.804 452 L CB -0.473 41.532 42.059 -0.090 0.000 0.987 452 L HN -0.011 nan 8.230 nan 0.000 0.468 453 E N 0.432 120.462 120.200 -0.284 0.000 2.204 453 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 453 E C 2.126 178.576 176.600 -0.249 0.000 0.989 453 E CA 1.400 57.527 56.400 -0.454 0.000 0.824 453 E CB 0.046 29.442 29.700 -0.508 0.000 0.756 453 E HN 0.443 nan 8.360 nan 0.000 0.477 454 V N -0.509 119.307 119.914 -0.163 0.000 2.667 454 V HA -0.156 3.964 4.120 -0.001 0.000 0.252 454 V C 2.398 178.426 176.094 -0.109 0.000 1.065 454 V CA 1.802 64.033 62.300 -0.115 0.000 1.083 454 V CB -1.174 30.580 31.823 -0.114 0.000 0.692 454 V HN 0.284 nan 8.190 nan 0.000 0.468 455 T N -2.530 111.957 114.554 -0.113 0.000 3.113 455 T HA -0.006 4.344 4.350 -0.001 0.000 0.263 455 T C 0.816 175.444 174.700 -0.119 0.000 1.143 455 T CA 0.681 62.719 62.100 -0.103 0.000 1.090 455 T CB -1.434 67.388 68.868 -0.076 0.000 0.922 455 T HN 0.576 nan 8.240 nan 0.000 0.521 456 C N 1.738 120.957 119.300 -0.136 0.000 2.158 456 C HA 0.578 5.038 4.460 -0.001 0.000 0.350 456 C C 1.508 176.411 174.990 -0.145 0.000 1.064 456 C CA -1.044 57.894 59.018 -0.133 0.000 1.507 456 C CB -1.905 25.768 27.740 -0.113 0.000 1.934 456 C HN 0.553 nan 8.230 nan 0.000 0.479 457 I N 1.400 121.860 120.570 -0.184 0.000 3.132 457 I HA 0.088 4.257 4.170 -0.001 0.000 0.255 457 I C 0.889 176.798 176.117 -0.348 0.000 1.118 457 I CA 0.250 61.420 61.300 -0.216 0.000 1.463 457 I CB -0.296 37.614 38.000 -0.150 0.000 1.356 457 I HN 0.446 nan 8.210 nan 0.000 0.463 458 N N 3.144 121.640 118.700 -0.339 0.000 2.395 458 N HA 0.063 4.803 4.740 -0.001 0.000 0.246 458 N C -2.406 172.747 175.510 -0.595 0.000 1.246 458 N CA -1.111 51.645 53.050 -0.490 0.000 0.879 458 N CB -0.276 38.002 38.487 -0.348 0.000 1.098 458 N HN -0.008 nan 8.380 nan 0.000 0.444 459 P HA -0.036 nan 4.420 nan 0.000 0.256 459 P C -0.770 176.107 177.300 -0.705 0.000 1.173 459 P CA 0.562 63.047 63.100 -1.024 0.000 0.768 459 P CB 0.012 30.557 31.700 -1.925 0.000 0.758 460 T N 4.368 118.677 114.554 -0.407 0.000 2.928 460 T HA 0.409 4.759 4.350 -0.001 0.000 0.296 460 T C -0.370 174.324 174.700 -0.010 0.000 1.000 460 T CA -0.273 61.715 62.100 -0.187 0.000 0.989 460 T CB 0.438 69.262 68.868 -0.072 0.000 1.005 460 T HN -0.011 nan 8.240 nan 0.000 0.442 461 F N 2.873 122.944 119.950 0.202 0.000 2.445 461 F HA 0.436 4.962 4.527 -0.001 0.000 0.359 461 F C 0.686 176.653 175.800 0.278 0.000 1.101 461 F CA -1.339 56.819 58.000 0.264 0.000 1.177 461 F CB 0.225 39.294 39.000 0.115 0.000 1.110 461 F HN 0.349 nan 8.300 nan 0.000 0.522 462 I N 4.181 125.106 120.570 0.592 0.000 2.304 462 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 462 I C -0.534 175.907 176.117 0.540 0.000 1.018 462 I CA -0.267 61.287 61.300 0.422 0.000 1.260 462 I CB 0.647 38.817 38.000 0.284 0.000 1.390 462 I HN 0.521 nan 8.210 nan 0.000 0.475 463 C N 3.967 123.515 119.300 0.414 0.000 2.470 463 C HA 0.434 4.894 4.460 -0.001 0.000 0.341 463 C C 0.266 175.510 174.990 0.423 0.000 1.190 463 C CA -0.307 59.015 59.018 0.507 0.000 1.904 463 C CB 1.062 29.059 27.740 0.428 0.000 2.354 463 C HN 0.900 nan 8.230 nan 0.000 0.509 464 D N -0.216 120.483 120.400 0.499 0.000 2.873 464 D HA -0.123 4.517 4.640 -0.001 0.000 0.228 464 D C -0.015 176.415 176.300 0.218 0.000 1.122 464 D CA 0.734 54.915 54.000 0.301 0.000 0.758 464 D CB -1.807 39.105 40.800 0.186 0.000 1.094 464 D HN 0.796 nan 8.370 nan 0.000 0.434 465 H N -0.514 118.604 119.070 0.080 0.000 3.064 465 H HA 0.094 4.650 4.556 -0.000 0.000 0.329 465 H C -1.890 173.433 175.328 -0.008 0.000 1.020 465 H CA -0.949 55.130 56.048 0.051 0.000 1.402 465 H CB 0.100 29.902 29.762 0.067 0.000 1.379 465 H HN 0.030 nan 8.280 nan 0.000 0.594 466 P HA -0.122 nan 4.420 nan 0.000 0.267 466 P C 0.750 178.081 177.300 0.053 0.000 1.195 466 P CA 0.341 63.443 63.100 0.003 0.000 0.773 466 P CB 0.622 32.368 31.700 0.077 0.000 0.837 467 Q N 2.561 122.375 119.800 0.024 0.000 2.224 467 Q HA -0.094 4.245 4.340 -0.001 0.000 0.203 467 Q C 1.615 177.631 176.000 0.027 0.000 0.970 467 Q CA 1.344 57.157 55.803 0.016 0.000 0.865 467 Q CB -0.860 27.891 28.738 0.021 0.000 0.922 467 Q HN 0.465 nan 8.270 nan 0.000 0.445 468 I N 0.112 120.727 120.570 0.075 0.000 2.614 468 I HA -0.172 3.998 4.170 -0.001 0.000 0.258 468 I C 1.421 177.579 176.117 0.069 0.000 1.189 468 I CA 0.883 62.231 61.300 0.080 0.000 1.462 468 I CB 0.134 38.211 38.000 0.128 0.000 1.092 468 I HN 0.419 nan 8.210 nan 0.000 0.442 469 M N -2.593 117.057 119.600 0.083 0.000 2.356 469 M HA 0.328 4.807 4.480 -0.001 0.000 0.262 469 M C 0.023 176.346 176.300 0.038 0.000 1.097 469 M CA 0.109 55.457 55.300 0.080 0.000 0.991 469 M CB 0.476 33.156 32.600 0.133 0.000 1.450 469 M HN -0.069 nan 8.290 nan 0.000 0.495 470 S N 1.617 117.303 115.700 -0.022 0.000 2.128 470 S HA 0.347 4.817 4.470 -0.001 0.000 0.157 470 S C -2.246 172.235 174.600 -0.197 0.000 1.650 470 S CA -0.780 57.336 58.200 -0.141 0.000 1.269 470 S CB 0.743 63.823 63.200 -0.199 0.000 1.227 470 S HN 0.128 nan 8.310 nan 0.000 0.405 471 P HA 0.038 nan 4.420 nan 0.000 0.225 471 P C 0.526 177.680 177.300 -0.243 0.000 1.148 471 P CA 0.850 63.847 63.100 -0.172 0.000 0.779 471 P CB 0.096 31.717 31.700 -0.131 0.000 0.780 472 L N -3.069 117.994 121.223 -0.266 0.000 2.858 472 L HA 0.362 4.701 4.340 -0.001 0.000 0.251 472 L C 0.771 177.450 176.870 -0.318 0.000 1.149 472 L CA -0.470 54.252 54.840 -0.195 0.000 0.955 472 L CB 0.218 42.275 42.059 -0.003 0.000 1.289 472 L HN -0.187 nan 8.230 nan 0.000 0.542 473 A N 0.659 123.122 122.820 -0.596 0.000 2.306 473 A HA 0.436 4.755 4.320 -0.001 0.000 0.314 473 A C -0.142 177.272 177.584 -0.283 0.000 1.164 473 A CA -0.374 51.230 52.037 -0.721 0.000 0.822 473 A CB 0.773 19.199 19.000 -0.957 0.000 1.130 473 A HN 0.119 nan 8.150 nan 0.000 0.496 474 K N 1.769 122.030 120.400 -0.232 0.000 2.326 474 K HA 0.253 4.573 4.320 -0.001 0.000 0.275 474 K C -0.112 176.344 176.600 -0.240 0.000 1.018 474 K CA -0.302 55.826 56.287 -0.264 0.000 0.962 474 K CB 0.323 32.551 32.500 -0.453 0.000 0.953 474 K HN 0.724 nan 8.250 nan 0.000 0.475 475 W N 2.949 124.188 121.300 -0.102 0.000 2.209 475 W HA 0.032 4.692 4.660 -0.001 0.000 0.344 475 W C -0.163 176.322 176.519 -0.056 0.000 1.285 475 W CA -0.610 56.695 57.345 -0.068 0.000 1.267 475 W CB -0.097 29.339 29.460 -0.039 0.000 1.167 475 W HN 0.575 nan 8.180 nan 0.000 0.574 476 H N 2.513 121.606 119.070 0.039 0.000 2.764 476 H HA 0.165 4.721 4.556 -0.001 0.000 0.341 476 H C 1.449 176.821 175.328 0.074 0.000 1.072 476 H CA -0.068 55.960 56.048 -0.034 0.000 1.444 476 H CB 0.982 30.744 29.762 -0.001 0.000 1.458 476 H HN 0.573 nan 8.280 nan 0.000 0.572 477 R N 1.803 122.244 120.500 -0.098 0.000 2.323 477 R HA 0.099 4.438 4.340 -0.001 0.000 0.198 477 R C 0.703 177.144 176.300 0.234 0.000 0.988 477 R CA 0.965 57.122 56.100 0.095 0.000 1.041 477 R CB 0.252 30.541 30.300 -0.017 0.000 0.926 477 R HN 0.304 nan 8.270 nan 0.000 0.476 478 S N -0.400 115.570 115.700 0.451 0.000 2.818 478 S HA 0.178 4.648 4.470 -0.001 0.000 0.251 478 S C 0.015 174.733 174.600 0.197 0.000 1.083 478 S CA -0.269 58.116 58.200 0.307 0.000 0.871 478 S CB 0.640 64.014 63.200 0.290 0.000 0.831 478 S HN 0.119 nan 8.310 nan 0.000 0.470 479 K N 2.729 123.213 120.400 0.141 0.000 2.292 479 K HA 0.338 4.658 4.320 -0.001 0.000 0.270 479 K C -0.636 175.958 176.600 -0.011 0.000 1.062 479 K CA -0.153 56.079 56.287 -0.091 0.000 0.916 479 K CB 1.513 33.781 32.500 -0.386 0.000 1.166 479 K HN 0.232 nan 8.250 nan 0.000 0.458 480 E N 1.072 121.277 120.200 0.008 0.000 2.384 480 E HA 0.055 4.404 4.350 -0.001 0.000 0.266 480 E C 0.897 177.472 176.600 -0.042 0.000 1.012 480 E CA 1.038 57.446 56.400 0.013 0.000 0.901 480 E CB 0.373 30.076 29.700 0.004 0.000 0.967 480 E HN 0.753 nan 8.360 nan 0.000 0.435 481 G N 3.535 112.321 108.800 -0.025 0.000 2.268 481 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.240 481 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.240 481 G C 0.131 174.980 174.900 -0.085 0.000 1.010 481 G CA 0.270 45.327 45.100 -0.071 0.000 0.618 481 G HN 0.431 nan 8.290 nan 0.000 0.516 482 L N 0.802 121.992 121.223 -0.056 0.000 2.397 482 L HA 0.838 5.177 4.340 -0.001 0.000 0.266 482 L C 0.945 177.859 176.870 0.073 0.000 1.040 482 L CA -0.296 54.524 54.840 -0.034 0.000 0.800 482 L CB 1.629 43.620 42.059 -0.113 0.000 1.324 482 L HN 0.420 nan 8.230 nan 0.000 0.469 483 T N -3.733 110.856 114.554 0.059 0.000 2.887 483 T HA 0.345 4.695 4.350 -0.001 0.000 0.292 483 T C -0.589 174.032 174.700 -0.131 0.000 1.087 483 T CA -0.929 61.157 62.100 -0.024 0.000 1.009 483 T CB 1.718 70.516 68.868 -0.117 0.000 1.203 483 T HN 0.511 nan 8.240 nan 0.000 0.518 484 E N 1.056 120.996 120.200 -0.434 0.000 1.856 484 E HA 0.315 4.665 4.350 -0.001 0.000 0.263 484 E C -0.124 175.954 176.600 -0.871 0.000 1.137 484 E CA -0.276 55.457 56.400 -1.113 0.000 1.007 484 E CB 0.483 29.460 29.700 -1.204 0.000 1.117 484 E HN 0.371 nan 8.360 nan 0.000 0.438 485 R N 2.866 123.133 120.500 -0.389 0.000 2.771 485 R HA 0.535 4.875 4.340 -0.001 0.000 0.274 485 R C -1.498 175.020 176.300 0.363 0.000 0.987 485 R CA -0.642 55.444 56.100 -0.025 0.000 0.908 485 R CB 1.217 31.387 30.300 -0.218 0.000 1.213 485 R HN 0.268 nan 8.270 nan 0.000 0.468 486 F N -0.619 119.448 119.950 0.196 0.000 2.626 486 F HA 0.608 5.135 4.527 -0.000 0.000 0.311 486 F C -1.456 174.484 175.800 0.233 0.000 1.088 486 F CA -0.919 57.256 58.000 0.292 0.000 0.949 486 F CB 1.914 41.050 39.000 0.227 0.000 1.322 486 F HN 0.423 nan 8.300 nan 0.000 0.461 487 E N 2.149 122.738 120.200 0.649 0.000 2.234 487 E HA 0.459 4.809 4.350 -0.001 0.000 0.266 487 E C -1.753 175.196 176.600 0.581 0.000 0.877 487 E CA -1.196 55.447 56.400 0.404 0.000 0.758 487 E CB 2.880 32.764 29.700 0.306 0.000 1.170 487 E HN 0.683 nan 8.360 nan 0.000 0.415 488 L N 3.572 125.026 121.223 0.385 0.000 2.331 488 L HA 0.411 4.750 4.340 -0.001 0.000 0.278 488 L C -1.554 175.221 176.870 -0.158 0.000 1.106 488 L CA 0.311 55.306 54.840 0.257 0.000 0.824 488 L CB -0.035 42.202 42.059 0.297 0.000 1.142 488 L HN 0.405 nan 8.230 nan 0.000 0.443 489 F N 4.377 124.317 119.950 -0.017 0.000 2.520 489 F HA 0.650 5.176 4.527 -0.000 0.000 0.322 489 F C -0.368 175.289 175.800 -0.239 0.000 1.103 489 F CA -0.658 57.290 58.000 -0.086 0.000 0.926 489 F CB 2.121 41.089 39.000 -0.054 0.000 1.154 489 F HN 0.078 nan 8.300 nan 0.000 0.453 490 V N 4.805 124.646 119.914 -0.121 0.000 2.509 490 V HA 0.264 4.384 4.120 -0.001 0.000 0.289 490 V C -0.163 175.714 176.094 -0.361 0.000 1.026 490 V CA -1.162 60.908 62.300 -0.383 0.000 0.872 490 V CB 1.446 32.903 31.823 -0.610 0.000 1.017 490 V HN 0.864 nan 8.190 nan 0.000 0.436 491 M N 4.065 123.414 119.600 -0.418 0.000 2.588 491 M HA -0.224 4.256 4.480 -0.001 0.000 0.211 491 M C 0.702 176.880 176.300 -0.204 0.000 0.450 491 M CA 0.749 55.722 55.300 -0.544 0.000 0.601 491 M CB -1.536 30.406 32.600 -1.096 0.000 2.236 491 M HN 0.842 nan 8.290 nan 0.000 0.787 492 K N -2.375 117.982 120.400 -0.072 0.000 3.548 492 K HA -0.197 4.123 4.320 -0.001 0.000 0.296 492 K C -0.125 176.555 176.600 0.133 0.000 1.324 492 K CA 2.162 58.464 56.287 0.025 0.000 0.976 492 K CB -0.825 31.702 32.500 0.045 0.000 1.294 492 K HN 0.781 nan 8.250 nan 0.000 0.464 493 K N 0.945 121.429 120.400 0.140 0.000 2.318 493 K HA 0.438 4.758 4.320 -0.001 0.000 0.249 493 K C -0.854 175.778 176.600 0.054 0.000 0.942 493 K CA -1.018 55.361 56.287 0.155 0.000 0.808 493 K CB 2.222 34.745 32.500 0.037 0.000 1.189 493 K HN 0.070 nan 8.250 nan 0.000 0.428 494 E N 2.601 122.724 120.200 -0.128 0.000 2.351 494 E HA -0.008 4.342 4.350 -0.001 0.000 0.266 494 E C 0.138 176.506 176.600 -0.386 0.000 1.031 494 E CA -0.288 55.706 56.400 -0.676 0.000 0.911 494 E CB 0.448 29.853 29.700 -0.491 0.000 0.986 494 E HN 0.565 nan 8.360 nan 0.000 0.446 495 I N 3.478 123.820 120.570 -0.379 0.000 3.565 495 I HA 0.074 4.244 4.170 -0.001 0.000 0.287 495 I C 0.587 176.562 176.117 -0.235 0.000 1.193 495 I CA 0.288 61.482 61.300 -0.177 0.000 1.402 495 I CB -0.372 37.633 38.000 0.009 0.000 1.284 495 I HN 0.459 nan 8.210 nan 0.000 0.454 496 C N 1.106 120.245 119.300 -0.268 0.000 2.707 496 C HA 0.644 5.103 4.460 -0.001 0.000 0.313 496 C C 0.011 174.774 174.990 -0.378 0.000 1.209 496 C CA -0.687 58.099 59.018 -0.387 0.000 1.635 496 C CB 1.923 29.510 27.740 -0.256 0.000 2.206 496 C HN 0.410 nan 8.230 nan 0.000 0.485 497 N N 0.779 119.157 118.700 -0.537 0.000 2.454 497 N HA 0.731 5.471 4.740 -0.001 0.000 0.291 497 N C -1.160 173.919 175.510 -0.718 0.000 1.079 497 N CA 0.069 52.833 53.050 -0.477 0.000 0.893 497 N CB 1.675 39.979 38.487 -0.304 0.000 1.512 497 N HN 1.049 nan 8.380 nan 0.000 0.497 498 A N 2.342 124.647 122.820 -0.859 0.000 2.572 498 A HA 0.818 5.138 4.320 -0.001 0.000 0.295 498 A C -1.896 175.274 177.584 -0.690 0.000 1.072 498 A CA -0.615 50.852 52.037 -0.950 0.000 0.691 498 A CB 1.004 19.378 19.000 -1.044 0.000 1.291 498 A HN 0.745 nan 8.150 nan 0.000 0.404 499 Y N -2.222 117.887 120.300 -0.319 0.000 2.702 499 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 499 Y C -0.137 175.708 175.900 -0.091 0.000 1.203 499 Y CA -1.059 56.922 58.100 -0.198 0.000 1.072 499 Y CB 0.515 38.828 38.460 -0.245 0.000 1.327 499 Y HN 0.488 nan 8.280 nan 0.000 0.456 500 T N 2.941 117.566 114.554 0.119 0.000 2.867 500 T HA 0.072 4.422 4.350 -0.001 0.000 0.297 500 T C -0.326 174.454 174.700 0.133 0.000 0.989 500 T CA -0.278 61.855 62.100 0.056 0.000 1.159 500 T CB 0.108 68.905 68.868 -0.118 0.000 0.928 500 T HN 0.388 nan 8.240 nan 0.000 0.538 501 E N 2.178 122.482 120.200 0.174 0.000 2.316 501 E HA 0.117 4.466 4.350 -0.001 0.000 0.275 501 E C 0.087 176.734 176.600 0.078 0.000 1.029 501 E CA -0.768 55.773 56.400 0.236 0.000 0.871 501 E CB 0.805 30.671 29.700 0.277 0.000 1.022 501 E HN 0.401 nan 8.360 nan 0.000 0.418 502 L N 3.798 125.059 121.223 0.062 0.000 2.534 502 L HA -0.027 4.312 4.340 -0.001 0.000 0.271 502 L C 0.765 177.689 176.870 0.089 0.000 1.178 502 L CA 0.745 55.610 54.840 0.043 0.000 0.907 502 L CB -0.307 41.781 42.059 0.048 0.000 1.164 502 L HN 0.588 nan 8.230 nan 0.000 0.482 503 N N 0.962 119.698 118.700 0.060 0.000 2.160 503 N HA 0.089 4.828 4.740 -0.001 0.000 0.226 503 N C -0.589 174.956 175.510 0.059 0.000 1.256 503 N CA -0.544 52.535 53.050 0.048 0.000 0.890 503 N CB 0.267 38.769 38.487 0.025 0.000 1.116 503 N HN 0.549 nan 8.380 nan 0.000 0.517 504 D N 2.042 122.516 120.400 0.123 0.000 2.359 504 D HA 0.181 4.820 4.640 -0.001 0.000 0.230 504 D C -1.422 174.915 176.300 0.063 0.000 1.118 504 D CA -2.351 51.724 54.000 0.125 0.000 0.844 504 D CB 1.843 42.790 40.800 0.245 0.000 1.059 504 D HN 0.056 nan 8.370 nan 0.000 0.493 505 P HA -0.121 nan 4.420 nan 0.000 0.217 505 P C 1.465 178.777 177.300 0.019 0.000 1.151 505 P CA 0.694 63.790 63.100 -0.006 0.000 0.828 505 P CB 0.360 32.039 31.700 -0.036 0.000 0.788 506 M N -0.296 119.311 119.600 0.011 0.000 2.132 506 M HA -0.052 4.428 4.480 -0.001 0.000 0.263 506 M C 2.347 178.649 176.300 0.003 0.000 1.065 506 M CA 1.689 56.993 55.300 0.007 0.000 1.122 506 M CB -1.286 31.308 32.600 -0.010 0.000 1.365 506 M HN -0.164 nan 8.290 nan 0.000 0.411 507 R N -0.907 119.591 120.500 -0.003 0.000 2.075 507 R HA -0.175 4.164 4.340 -0.001 0.000 0.232 507 R C 2.252 178.546 176.300 -0.011 0.000 1.126 507 R CA 1.316 57.405 56.100 -0.020 0.000 0.963 507 R CB -0.429 29.860 30.300 -0.020 0.000 0.858 507 R HN 0.330 nan 8.270 nan 0.000 0.435 508 Q N 1.068 120.871 119.800 0.005 0.000 2.096 508 Q HA -0.141 4.199 4.340 -0.001 0.000 0.204 508 Q C 1.912 177.891 176.000 -0.036 0.000 0.982 508 Q CA 1.690 57.459 55.803 -0.058 0.000 0.850 508 Q CB -0.029 28.715 28.738 0.009 0.000 0.901 508 Q HN 0.178 nan 8.270 nan 0.000 0.422 509 R N -0.348 120.214 120.500 0.103 0.000 2.080 509 R HA -0.198 4.141 4.340 -0.001 0.000 0.236 509 R C 2.466 178.844 176.300 0.131 0.000 1.137 509 R CA 1.886 58.099 56.100 0.190 0.000 0.943 509 R CB -0.365 30.009 30.300 0.124 0.000 0.846 509 R HN 0.467 nan 8.270 nan 0.000 0.431 510 Q N 0.408 120.240 119.800 0.052 0.000 2.082 510 Q HA -0.214 4.126 4.340 -0.001 0.000 0.211 510 Q C 2.233 178.244 176.000 0.018 0.000 1.002 510 Q CA 1.776 57.594 55.803 0.025 0.000 0.868 510 Q CB -0.212 28.519 28.738 -0.011 0.000 0.931 510 Q HN 0.348 nan 8.270 nan 0.000 0.414 511 L N -0.968 120.233 121.223 -0.036 0.000 2.141 511 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 511 L C 2.078 178.922 176.870 -0.043 0.000 1.094 511 L CA 0.810 55.602 54.840 -0.081 0.000 0.763 511 L CB -0.287 41.673 42.059 -0.166 0.000 0.908 511 L HN 0.240 nan 8.230 nan 0.000 0.437 512 F N 0.330 120.306 119.950 0.043 0.000 2.134 512 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 512 F C 2.513 178.326 175.800 0.021 0.000 1.097 512 F CA 0.992 59.016 58.000 0.041 0.000 1.264 512 F CB -0.098 38.942 39.000 0.067 0.000 1.001 512 F HN 0.084 nan 8.300 nan 0.000 0.479 513 E N 0.061 120.385 120.200 0.206 0.000 2.153 513 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 513 E C 1.863 178.506 176.600 0.073 0.000 0.988 513 E CA 1.268 57.737 56.400 0.115 0.000 0.811 513 E CB -0.141 29.608 29.700 0.081 0.000 0.746 513 E HN 0.553 nan 8.360 nan 0.000 0.466 514 E N 0.164 120.402 120.200 0.062 0.000 2.170 514 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 514 E C 2.119 178.738 176.600 0.033 0.000 0.981 514 E CA 0.272 56.692 56.400 0.034 0.000 0.830 514 E CB 0.158 29.869 29.700 0.019 0.000 0.775 514 E HN 0.130 nan 8.360 nan 0.000 0.470 515 Q N 0.432 120.268 119.800 0.061 0.000 2.096 515 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 515 Q C 2.209 178.214 176.000 0.008 0.000 0.982 515 Q CA 1.549 57.384 55.803 0.053 0.000 0.850 515 Q CB -0.358 28.458 28.738 0.131 0.000 0.901 515 Q HN 0.264 nan 8.270 nan 0.000 0.422 516 A N 1.075 123.906 122.820 0.019 0.000 1.969 516 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 516 A C 2.059 179.622 177.584 -0.035 0.000 1.169 516 A CA 1.321 53.338 52.037 -0.033 0.000 0.635 516 A CB -0.233 18.765 19.000 -0.004 0.000 0.810 516 A HN 0.256 nan 8.150 nan 0.000 0.445 517 K N -0.248 120.146 120.400 -0.010 0.000 2.057 517 K HA -0.004 4.316 4.320 -0.001 0.000 0.206 517 K C 2.332 178.919 176.600 -0.022 0.000 1.050 517 K CA 0.995 57.275 56.287 -0.012 0.000 0.935 517 K CB -0.311 32.189 32.500 -0.001 0.000 0.715 517 K HN 0.416 nan 8.250 nan 0.000 0.439 518 A N 2.136 124.943 122.820 -0.021 0.000 1.908 518 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 518 A C 2.089 179.645 177.584 -0.046 0.000 1.181 518 A CA 2.013 54.035 52.037 -0.026 0.000 0.627 518 A CB -0.394 18.595 19.000 -0.017 0.000 0.818 518 A HN 0.192 nan 8.150 nan 0.000 0.445 519 K N 0.291 120.645 120.400 -0.076 0.000 2.032 519 K HA -0.034 4.286 4.320 -0.001 0.000 0.209 519 K C 1.929 178.479 176.600 -0.083 0.000 1.048 519 K CA 1.882 58.100 56.287 -0.115 0.000 0.927 519 K CB -0.617 31.756 32.500 -0.212 0.000 0.712 519 K HN 0.304 nan 8.250 nan 0.000 0.441 520 A N 0.050 122.831 122.820 -0.065 0.000 2.070 520 A HA 0.078 4.398 4.320 -0.001 0.000 0.220 520 A C 1.732 179.299 177.584 -0.030 0.000 1.159 520 A CA 1.505 53.517 52.037 -0.042 0.000 0.656 520 A CB -0.594 18.389 19.000 -0.029 0.000 0.800 520 A HN 0.419 nan 8.150 nan 0.000 0.453 521 A N -1.548 121.254 122.820 -0.029 0.000 3.012 521 A HA 0.498 4.818 4.320 -0.001 0.000 0.295 521 A C 1.349 178.919 177.584 -0.022 0.000 1.338 521 A CA 0.686 52.710 52.037 -0.022 0.000 0.981 521 A CB -1.126 17.863 19.000 -0.017 0.000 1.091 521 A HN 1.752 nan 8.150 nan 0.000 0.602 522 G N -0.321 108.463 108.800 -0.026 0.000 2.213 522 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.236 522 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.236 522 G C -0.003 174.881 174.900 -0.026 0.000 0.991 522 G CA 0.156 45.242 45.100 -0.022 0.000 0.629 522 G HN 0.611 nan 8.290 nan 0.000 0.517 523 D N 0.951 121.331 120.400 -0.034 0.000 2.428 523 D HA 0.497 5.137 4.640 -0.001 0.000 0.221 523 D C 0.938 177.209 176.300 -0.048 0.000 1.123 523 D CA -0.577 53.404 54.000 -0.033 0.000 0.869 523 D CB 0.670 41.453 40.800 -0.027 0.000 1.032 523 D HN 0.025 nan 8.370 nan 0.000 0.506 524 D N 2.417 122.796 120.400 -0.035 0.000 2.264 524 D HA -0.101 4.539 4.640 -0.001 0.000 0.208 524 D C 1.142 177.425 176.300 -0.029 0.000 0.966 524 D CA 0.813 54.793 54.000 -0.033 0.000 0.864 524 D CB 0.407 41.199 40.800 -0.013 0.000 0.933 524 D HN 0.627 nan 8.370 nan 0.000 0.499 525 E N 0.207 120.397 120.200 -0.017 0.000 2.435 525 E HA 0.140 4.490 4.350 -0.001 0.000 0.195 525 E C 0.759 177.355 176.600 -0.007 0.000 1.029 525 E CA -0.135 56.269 56.400 0.005 0.000 0.865 525 E CB 0.367 30.079 29.700 0.020 0.000 0.833 525 E HN 0.101 nan 8.360 nan 0.000 0.510 526 A N 1.353 124.144 122.820 -0.049 0.000 2.466 526 A HA 0.182 4.502 4.320 -0.001 0.000 0.238 526 A C 0.346 177.870 177.584 -0.099 0.000 1.074 526 A CA -0.030 51.974 52.037 -0.055 0.000 0.774 526 A CB 0.123 19.081 19.000 -0.070 0.000 1.015 526 A HN 0.078 nan 8.150 nan 0.000 0.498 527 M N 0.979 120.574 119.600 -0.008 0.000 2.241 527 M HA 0.305 4.784 4.480 -0.001 0.000 0.335 527 M C -0.840 175.429 176.300 -0.053 0.000 1.122 527 M CA 0.439 55.780 55.300 0.070 0.000 1.164 527 M CB 0.290 33.042 32.600 0.254 0.000 1.459 527 M HN 0.577 nan 8.290 nan 0.000 0.461 528 F N 1.327 121.237 119.950 -0.065 0.000 2.389 528 F HA 0.324 4.850 4.527 -0.000 0.000 0.337 528 F C 0.495 176.129 175.800 -0.276 0.000 1.112 528 F CA -0.602 57.314 58.000 -0.139 0.000 1.192 528 F CB 0.294 39.173 39.000 -0.202 0.000 1.185 528 F HN 0.357 nan 8.300 nan 0.000 0.552 529 I N 2.570 123.089 120.570 -0.085 0.000 2.581 529 I HA -0.067 4.102 4.170 -0.001 0.000 0.285 529 I C -0.026 175.835 176.117 -0.426 0.000 1.129 529 I CA 0.509 61.607 61.300 -0.336 0.000 1.397 529 I CB -0.010 37.941 38.000 -0.082 0.000 1.399 529 I HN 0.482 nan 8.210 nan 0.000 0.537 530 D N 7.465 127.364 120.400 -0.834 0.000 2.473 530 D HA 0.081 4.721 4.640 -0.001 0.000 0.226 530 D C 0.803 176.992 176.300 -0.186 0.000 1.089 530 D CA -0.218 53.528 54.000 -0.425 0.000 0.883 530 D CB 0.982 41.540 40.800 -0.404 0.000 1.029 530 D HN 0.415 nan 8.370 nan 0.000 0.517 531 E N 2.228 122.379 120.200 -0.083 0.000 2.216 531 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 531 E C 1.202 177.824 176.600 0.037 0.000 0.988 531 E CA 0.393 56.793 56.400 0.001 0.000 0.834 531 E CB 0.241 29.944 29.700 0.004 0.000 0.772 531 E HN 0.685 nan 8.360 nan 0.000 0.479 532 N N -0.452 118.270 118.700 0.037 0.000 2.463 532 N HA -0.086 4.654 4.740 -0.001 0.000 0.181 532 N C 1.831 177.399 175.510 0.096 0.000 1.078 532 N CA 0.136 53.222 53.050 0.059 0.000 0.902 532 N CB -0.270 38.246 38.487 0.049 0.000 0.970 532 N HN 0.071 nan 8.380 nan 0.000 0.451 533 F N 1.830 121.769 119.950 -0.018 0.000 2.187 533 F HA 0.004 4.531 4.527 -0.001 0.000 0.295 533 F C 2.239 178.097 175.800 0.097 0.000 1.091 533 F CA 0.807 58.821 58.000 0.022 0.000 1.308 533 F CB -0.099 38.913 39.000 0.020 0.000 1.030 533 F HN -0.021 nan 8.300 nan 0.000 0.487 534 C N 0.307 119.611 119.300 0.007 0.000 2.425 534 C HA -0.150 4.309 4.460 -0.001 0.000 0.277 534 C C 2.679 177.625 174.990 -0.073 0.000 1.280 534 C CA 1.707 60.695 59.018 -0.050 0.000 1.744 534 C CB -1.415 26.395 27.740 0.118 0.000 1.989 534 C HN 0.555 nan 8.230 nan 0.000 0.491 535 T N 1.289 115.840 114.554 -0.006 0.000 2.720 535 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 535 T C 2.132 176.898 174.700 0.110 0.000 1.037 535 T CA 1.752 63.880 62.100 0.047 0.000 1.144 535 T CB -0.415 68.508 68.868 0.091 0.000 0.864 535 T HN 0.657 nan 8.240 nan 0.000 0.444 536 A N 1.306 124.145 122.820 0.033 0.000 1.908 536 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 536 A C 2.286 179.862 177.584 -0.012 0.000 1.181 536 A CA 1.202 53.266 52.037 0.044 0.000 0.627 536 A CB -0.881 18.099 19.000 -0.033 0.000 0.818 536 A HN 0.494 nan 8.150 nan 0.000 0.445 537 L N -0.599 120.486 121.223 -0.230 0.000 2.191 537 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 537 L C 2.299 179.125 176.870 -0.074 0.000 1.103 537 L CA 1.387 56.110 54.840 -0.196 0.000 0.769 537 L CB -0.593 41.282 42.059 -0.307 0.000 0.908 537 L HN 0.508 nan 8.230 nan 0.000 0.438 538 E N -0.943 119.219 120.200 -0.065 0.000 2.338 538 E HA -0.183 4.167 4.350 -0.001 0.000 0.197 538 E C 1.589 178.069 176.600 -0.200 0.000 1.007 538 E CA 0.786 57.113 56.400 -0.122 0.000 0.849 538 E CB 0.048 29.647 29.700 -0.168 0.000 0.774 538 E HN 0.531 nan 8.360 nan 0.000 0.506 539 Y N 0.103 120.378 120.300 -0.041 0.000 2.523 539 Y HA 0.159 4.709 4.550 -0.000 0.000 0.279 539 Y C 1.053 176.945 175.900 -0.014 0.000 1.139 539 Y CA 0.612 58.699 58.100 -0.022 0.000 1.296 539 Y CB 1.056 39.505 38.460 -0.018 0.000 1.045 539 Y HN -0.015 nan 8.280 nan 0.000 0.538 540 G N 1.197 110.050 108.800 0.088 0.000 2.798 540 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.658 540 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.658 540 G C -1.262 173.667 174.900 0.050 0.000 1.148 540 G CA -0.854 44.280 45.100 0.057 0.000 1.200 540 G HN 0.130 nan 8.290 nan 0.000 0.519 541 L N 4.579 125.814 121.223 0.021 0.000 2.313 541 L HA 0.687 5.026 4.340 -0.001 0.000 0.282 541 L C -1.566 175.300 176.870 -0.006 0.000 1.092 541 L CA -1.793 53.053 54.840 0.011 0.000 0.831 541 L CB 0.449 42.516 42.059 0.012 0.000 1.159 541 L HN 0.284 nan 8.230 nan 0.000 0.442 542 P HA 0.148 nan 4.420 nan 0.000 0.270 542 P C -2.644 174.577 177.300 -0.130 0.000 1.223 542 P CA -1.026 62.006 63.100 -0.113 0.000 0.785 542 P CB -0.470 31.023 31.700 -0.344 0.000 0.923 543 P HA 0.002 nan 4.420 nan 0.000 0.261 543 P C -0.283 176.952 177.300 -0.109 0.000 1.183 543 P CA 0.801 63.863 63.100 -0.064 0.000 0.761 543 P CB 0.085 31.790 31.700 0.007 0.000 0.785 544 T N 1.049 115.588 114.554 -0.025 0.000 2.868 544 T HA 0.689 5.038 4.350 -0.001 0.000 0.306 544 T C -1.842 172.922 174.700 0.107 0.000 1.224 544 T CA -0.645 61.472 62.100 0.027 0.000 1.012 544 T CB 1.386 70.283 68.868 0.049 0.000 1.221 544 T HN 0.341 nan 8.240 nan 0.000 0.499 545 A N 1.497 124.404 122.820 0.145 0.000 2.371 545 A HA 0.916 5.235 4.320 -0.001 0.000 0.311 545 A C 0.178 177.792 177.584 0.050 0.000 1.068 545 A CA -0.316 51.796 52.037 0.126 0.000 0.744 545 A CB 1.486 20.580 19.000 0.157 0.000 1.239 545 A HN 1.308 nan 8.150 nan 0.000 0.435 546 G N -0.550 108.142 108.800 -0.181 0.000 2.511 546 G HA2 0.648 4.607 3.960 -0.001 0.000 0.318 546 G HA3 0.648 4.607 3.960 -0.001 0.000 0.318 546 G C -1.486 172.969 174.900 -0.742 0.000 1.210 546 G CA -0.709 43.928 45.100 -0.771 0.000 0.969 546 G HN 1.206 nan 8.290 nan 0.000 0.484 547 W N -0.328 120.222 121.300 -1.250 0.000 3.479 547 W HA 0.571 5.231 4.660 -0.001 0.000 0.304 547 W C -0.590 175.438 176.519 -0.817 0.000 1.243 547 W CA -0.581 56.135 57.345 -1.049 0.000 1.202 547 W CB 1.855 30.457 29.460 -1.430 0.000 1.346 547 W HN 0.963 nan 8.180 nan 0.000 0.539 548 G N 4.363 112.563 108.800 -1.001 0.000 2.740 548 G HA2 0.578 4.538 3.960 -0.001 0.000 0.296 548 G HA3 0.578 4.538 3.960 -0.001 0.000 0.296 548 G C -2.204 172.062 174.900 -1.057 0.000 1.439 548 G CA -0.981 43.647 45.100 -0.788 0.000 1.066 548 G HN 0.606 nan 8.290 nan 0.000 0.527 549 M N 2.705 121.779 119.600 -0.876 0.000 2.326 549 M HA 0.617 5.097 4.480 -0.001 0.000 0.306 549 M C 0.343 176.501 176.300 -0.237 0.000 1.054 549 M CA -0.648 54.272 55.300 -0.635 0.000 0.922 549 M CB 1.796 34.035 32.600 -0.602 0.000 1.632 549 M HN 0.633 nan 8.290 nan 0.000 0.436 550 G N 5.202 113.901 108.800 -0.169 0.000 2.389 550 G HA2 0.245 4.204 3.960 -0.001 0.000 0.287 550 G HA3 0.245 4.204 3.960 -0.001 0.000 0.287 550 G C 0.775 175.644 174.900 -0.051 0.000 1.126 550 G CA -0.473 44.591 45.100 -0.060 0.000 1.073 550 G HN 0.792 nan 8.290 nan 0.000 0.429 551 I N 2.555 123.125 120.570 -0.001 0.000 2.286 551 I HA -0.132 4.037 4.170 -0.001 0.000 0.248 551 I C 2.047 178.127 176.117 -0.062 0.000 1.115 551 I CA 1.254 62.544 61.300 -0.018 0.000 1.392 551 I CB -0.712 37.305 38.000 0.028 0.000 1.065 551 I HN 0.471 nan 8.210 nan 0.000 0.418 552 D N 0.486 120.869 120.400 -0.029 0.000 2.144 552 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 552 D C 2.306 178.532 176.300 -0.123 0.000 0.984 552 D CA 0.924 54.891 54.000 -0.055 0.000 0.834 552 D CB -0.163 40.632 40.800 -0.009 0.000 0.955 552 D HN 0.290 nan 8.370 nan 0.000 0.465 553 R N 0.376 120.795 120.500 -0.135 0.000 2.119 553 R HA 0.010 4.349 4.340 -0.001 0.000 0.222 553 R C 2.152 178.312 176.300 -0.233 0.000 1.088 553 R CA 0.377 56.394 56.100 -0.138 0.000 0.984 553 R CB -0.181 30.049 30.300 -0.116 0.000 0.884 553 R HN 0.143 nan 8.270 nan 0.000 0.447 554 V N 1.147 120.853 119.914 -0.347 0.000 2.343 554 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 554 V C 2.473 178.056 176.094 -0.853 0.000 1.051 554 V CA 2.020 63.829 62.300 -0.819 0.000 1.036 554 V CB -0.669 30.884 31.823 -0.450 0.000 0.654 554 V HN 0.366 nan 8.190 nan 0.000 0.451 555 A N -0.631 121.931 122.820 -0.431 0.000 1.933 555 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 555 A C 2.242 179.654 177.584 -0.287 0.000 1.175 555 A CA 2.190 54.033 52.037 -0.324 0.000 0.628 555 A CB -0.497 18.381 19.000 -0.205 0.000 0.814 555 A HN 0.505 nan 8.150 nan 0.000 0.444 556 M N -0.973 118.486 119.600 -0.235 0.000 2.108 556 M HA -0.116 4.363 4.480 -0.001 0.000 0.261 556 M C 2.056 178.331 176.300 -0.041 0.000 1.066 556 M CA 2.111 57.343 55.300 -0.113 0.000 1.107 556 M CB -0.522 32.044 32.600 -0.056 0.000 1.356 556 M HN 0.733 nan 8.290 nan 0.000 0.406 557 F N -1.507 118.406 119.950 -0.061 0.000 2.743 557 F HA 0.174 4.701 4.527 -0.000 0.000 0.297 557 F C 1.359 177.129 175.800 -0.051 0.000 1.131 557 F CA 0.212 58.179 58.000 -0.054 0.000 1.426 557 F CB -0.207 38.748 39.000 -0.074 0.000 1.116 557 F HN -0.051 nan 8.300 nan 0.000 0.583 558 L N 1.165 122.291 121.223 -0.162 0.000 2.607 558 L HA 0.124 4.463 4.340 -0.001 0.000 0.228 558 L C 1.403 178.233 176.870 -0.066 0.000 1.123 558 L CA 0.854 55.627 54.840 -0.110 0.000 0.890 558 L CB -0.118 41.764 42.059 -0.295 0.000 1.103 558 L HN 0.434 nan 8.230 nan 0.000 0.468 559 T N -6.286 108.239 114.554 -0.048 0.000 3.111 559 T HA 0.065 4.415 4.350 -0.001 0.000 0.284 559 T C 0.581 175.295 174.700 0.023 0.000 0.983 559 T CA -0.247 61.833 62.100 -0.033 0.000 0.900 559 T CB 0.160 68.975 68.868 -0.089 0.000 1.132 559 T HN 0.077 nan 8.240 nan 0.000 0.531 560 D N 1.443 121.897 120.400 0.090 0.000 2.701 560 D HA -0.150 4.490 4.640 -0.001 0.000 0.235 560 D C -0.834 175.535 176.300 0.114 0.000 1.155 560 D CA 0.544 54.641 54.000 0.162 0.000 0.649 560 D CB -1.487 39.424 40.800 0.185 0.000 1.050 560 D HN 0.570 nan 8.370 nan 0.000 0.425 561 S N 0.584 116.331 115.700 0.079 0.000 2.442 561 S HA 0.362 4.832 4.470 -0.001 0.000 0.297 561 S C 1.127 175.782 174.600 0.092 0.000 1.131 561 S CA -0.884 57.351 58.200 0.057 0.000 1.092 561 S CB 1.438 64.642 63.200 0.006 0.000 0.998 561 S HN 0.191 nan 8.310 nan 0.000 0.478 562 N N 2.117 120.879 118.700 0.102 0.000 2.280 562 N HA 0.054 4.793 4.740 -0.001 0.000 0.192 562 N C -0.343 175.210 175.510 0.071 0.000 1.109 562 N CA 0.191 53.310 53.050 0.114 0.000 0.855 562 N CB 0.036 38.602 38.487 0.132 0.000 0.974 562 N HN 0.437 nan 8.380 nan 0.000 0.482 563 N N 0.983 119.715 118.700 0.052 0.000 2.407 563 N HA 0.198 4.938 4.740 -0.001 0.000 0.277 563 N C 0.573 176.073 175.510 -0.017 0.000 0.995 563 N CA -0.362 52.705 53.050 0.028 0.000 0.903 563 N CB 1.391 39.914 38.487 0.060 0.000 1.218 563 N HN -0.074 nan 8.380 nan 0.000 0.487 564 I N 3.112 123.658 120.570 -0.040 0.000 2.567 564 I HA -0.163 4.007 4.170 -0.001 0.000 0.257 564 I C 1.370 177.429 176.117 -0.097 0.000 1.184 564 I CA 1.032 62.293 61.300 -0.065 0.000 1.451 564 I CB 0.240 38.199 38.000 -0.068 0.000 1.089 564 I HN 0.517 nan 8.210 nan 0.000 0.441 565 K N 0.287 120.580 120.400 -0.178 0.000 2.360 565 K HA -0.218 4.101 4.320 -0.001 0.000 0.201 565 K C 1.720 178.142 176.600 -0.296 0.000 1.046 565 K CA 0.898 56.954 56.287 -0.386 0.000 0.945 565 K CB -0.011 31.960 32.500 -0.881 0.000 0.750 565 K HN 0.204 nan 8.250 nan 0.000 0.464 566 E N 0.480 120.617 120.200 -0.105 0.000 2.208 566 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 566 E C 1.231 177.777 176.600 -0.090 0.000 0.988 566 E CA 0.709 57.126 56.400 0.029 0.000 0.828 566 E CB 0.424 30.158 29.700 0.056 0.000 0.763 566 E HN 0.197 nan 8.360 nan 0.000 0.478 567 V N -1.761 118.084 119.914 -0.115 0.000 3.176 567 V HA 0.407 4.526 4.120 -0.001 0.000 0.332 567 V C -0.040 176.116 176.094 0.103 0.000 1.414 567 V CA -0.440 61.721 62.300 -0.231 0.000 1.133 567 V CB -0.236 31.459 31.823 -0.213 0.000 1.088 567 V HN -0.068 nan 8.190 nan 0.000 0.473 568 L N 0.517 121.881 121.223 0.236 0.000 2.356 568 L HA 0.505 4.845 4.340 -0.001 0.000 0.277 568 L C 1.071 178.085 176.870 0.239 0.000 0.996 568 L CA -0.632 54.363 54.840 0.259 0.000 0.822 568 L CB 2.270 44.392 42.059 0.105 0.000 1.256 568 L HN 0.093 nan 8.230 nan 0.000 0.413 569 L N 2.463 123.684 121.223 -0.003 0.000 2.012 569 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 569 L C 0.095 176.572 176.870 -0.656 0.000 1.073 569 L CA 1.948 56.438 54.840 -0.584 0.000 0.748 569 L CB -0.104 41.579 42.059 -0.627 0.000 0.891 569 L HN 0.441 nan 8.230 nan 0.000 0.431 570 F N 0.094 120.042 119.950 -0.002 0.000 2.564 570 F HA 0.344 4.871 4.527 0.000 0.000 0.361 570 F C -1.953 173.865 175.800 0.029 0.000 1.161 570 F CA -2.268 55.746 58.000 0.023 0.000 1.198 570 F CB 0.208 39.217 39.000 0.016 0.000 1.424 570 F HN -0.115 nan 8.300 nan 0.000 0.517 571 P HA 0.329 nan 4.420 nan 0.000 0.276 571 P C -0.516 176.835 177.300 0.085 0.000 1.244 571 P CA -0.444 62.689 63.100 0.054 0.000 0.801 571 P CB 1.256 32.901 31.700 -0.091 0.000 1.006 572 A N 3.663 126.532 122.820 0.082 0.000 2.491 572 A HA 0.382 4.702 4.320 -0.001 0.000 0.261 572 A C 0.366 177.998 177.584 0.079 0.000 1.101 572 A CA 0.108 52.201 52.037 0.093 0.000 0.772 572 A CB -0.658 18.407 19.000 0.109 0.000 1.043 572 A HN 0.403 nan 8.150 nan 0.000 0.501 573 M N 2.965 122.619 119.600 0.090 0.000 2.311 573 M HA 0.287 4.767 4.480 -0.001 0.000 0.325 573 M C 0.342 176.691 176.300 0.081 0.000 1.061 573 M CA -0.484 54.870 55.300 0.090 0.000 0.957 573 M CB 1.538 34.202 32.600 0.108 0.000 1.646 573 M HN 0.734 nan 8.290 nan 0.000 0.434 574 K N 0.000 120.445 120.400 0.075 0.000 2.780 574 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 574 K CA 0.000 56.326 56.287 0.065 0.000 0.838 574 K CB 0.000 32.535 32.500 0.058 0.000 1.064 574 K HN 0.000 nan 8.250 nan 0.000 0.543