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 2w1d_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSVXXXXXXX XXXXGTLDYL PPEMIEGRMH DXKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSKH 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.689 176.000 -0.519 0.000 1.003 127 Q CA 0.000 55.520 55.803 -0.471 0.000 1.022 127 Q CB 0.000 28.329 28.738 -0.681 0.000 1.108 128 W N 1.395 122.562 121.300 -0.222 0.000 2.213 128 W HA 0.774 5.427 4.660 -0.012 0.000 0.356 128 W C 0.189 176.377 176.519 -0.551 0.000 1.273 128 W CA -0.016 57.099 57.345 -0.384 0.000 1.391 128 W CB 1.013 30.234 29.460 -0.397 0.000 1.187 128 W HN 0.325 nan 8.180 nan 0.000 0.649 129 A N 0.221 122.832 122.820 -0.347 0.000 2.583 129 A HA 0.504 4.818 4.320 -0.011 0.000 0.289 129 A C -0.336 177.101 177.584 -0.244 0.000 1.151 129 A CA -0.679 51.169 52.037 -0.315 0.000 0.695 129 A CB 1.067 20.037 19.000 -0.050 0.000 1.290 129 A HN 0.682 nan 8.150 nan 0.000 0.419 130 L N 0.271 121.574 121.223 0.134 0.000 2.291 130 L HA 0.052 4.386 4.340 -0.011 0.000 0.214 130 L C 1.854 178.804 176.870 0.133 0.000 1.120 130 L CA 2.685 57.640 54.840 0.193 0.000 0.799 130 L CB -0.551 41.554 42.059 0.077 0.000 0.925 130 L HN 0.876 nan 8.230 nan 0.000 0.446 131 E N -2.544 117.689 120.200 0.055 0.000 2.494 131 E HA -0.080 4.264 4.350 -0.011 0.000 0.193 131 E C 0.602 177.165 176.600 -0.061 0.000 1.074 131 E CA 0.397 56.802 56.400 0.008 0.000 0.867 131 E CB -0.217 29.486 29.700 0.005 0.000 0.924 131 E HN 0.442 nan 8.360 nan 0.000 0.502 132 D N 0.039 120.354 120.400 -0.142 0.000 2.350 132 D HA 0.098 4.731 4.640 -0.011 0.000 0.213 132 D C -0.427 175.473 176.300 -0.667 0.000 1.031 132 D CA 0.398 54.149 54.000 -0.416 0.000 0.861 132 D CB 0.231 40.698 40.800 -0.555 0.000 0.926 132 D HN 0.158 nan 8.370 nan 0.000 0.520 133 F N 0.665 120.548 119.950 -0.113 0.000 2.561 133 F HA 0.345 4.865 4.527 -0.011 0.000 0.321 133 F C 0.400 176.151 175.800 -0.082 0.000 1.065 133 F CA -0.986 56.947 58.000 -0.112 0.000 0.934 133 F CB 1.796 40.724 39.000 -0.120 0.000 1.215 133 F HN -0.417 nan 8.300 nan 0.000 0.471 134 E N 2.904 123.178 120.200 0.124 0.000 2.186 134 E HA 0.341 4.684 4.350 -0.011 0.000 0.255 134 E C -0.809 175.817 176.600 0.042 0.000 0.881 134 E CA -0.604 55.826 56.400 0.050 0.000 0.752 134 E CB 1.505 31.213 29.700 0.014 0.000 1.176 134 E HN 0.270 nan 8.360 nan 0.000 0.421 135 I N 2.154 122.728 120.570 0.006 0.000 2.696 135 I HA 0.231 4.394 4.170 -0.011 0.000 0.284 135 I C 1.072 177.182 176.117 -0.013 0.000 1.129 135 I CA 0.476 61.757 61.300 -0.031 0.000 1.410 135 I CB 0.852 38.769 38.000 -0.139 0.000 1.399 135 I HN 0.633 nan 8.210 nan 0.000 0.579 136 G N 5.042 113.855 108.800 0.021 0.000 3.247 136 G HA2 0.483 4.436 3.960 -0.011 0.000 0.226 136 G HA3 0.483 4.436 3.960 -0.011 0.000 0.226 136 G C -0.423 174.540 174.900 0.105 0.000 1.220 136 G CA -0.836 44.286 45.100 0.036 0.000 0.875 136 G HN 0.648 nan 8.290 nan 0.000 0.606 137 R N 0.365 120.911 120.500 0.076 0.000 2.640 137 R HA 0.344 4.678 4.340 -0.011 0.000 0.270 137 R C -2.607 173.781 176.300 0.145 0.000 1.024 137 R CA -0.426 55.733 56.100 0.098 0.000 1.085 137 R CB 0.065 30.398 30.300 0.055 0.000 0.963 137 R HN 0.128 nan 8.270 nan 0.000 0.426 138 P HA 0.059 nan 4.420 nan 0.000 0.275 138 P C -0.343 176.923 177.300 -0.057 0.000 1.228 138 P CA -0.300 62.798 63.100 -0.003 0.000 0.786 138 P CB 0.810 32.494 31.700 -0.027 0.000 0.927 139 L N 0.652 121.790 121.223 -0.141 0.000 2.526 139 L HA 0.437 4.771 4.340 -0.011 0.000 0.210 139 L C 1.170 177.996 176.870 -0.074 0.000 1.048 139 L CA 0.483 55.293 54.840 -0.050 0.000 0.852 139 L CB -0.039 42.026 42.059 0.012 0.000 1.128 139 L HN 0.510 nan 8.230 nan 0.000 0.482 140 G N -0.411 108.296 108.800 -0.155 0.000 2.704 140 G HA2 0.537 4.491 3.960 -0.011 0.000 0.293 140 G HA3 0.537 4.491 3.960 -0.011 0.000 0.293 140 G C -1.459 173.358 174.900 -0.139 0.000 1.421 140 G CA -0.415 44.617 45.100 -0.113 0.000 0.870 140 G HN -0.191 nan 8.290 nan 0.000 0.492 141 K N -0.935 119.421 120.400 -0.073 0.000 2.270 141 K HA 0.931 5.245 4.320 -0.011 0.000 0.248 141 K C 0.185 176.784 176.600 -0.001 0.000 1.076 141 K CA -0.015 56.251 56.287 -0.036 0.000 0.957 141 K CB 1.882 34.372 32.500 -0.016 0.000 1.400 141 K HN 1.476 nan 8.250 nan 0.000 0.573 142 G N 0.050 108.867 108.800 0.029 0.000 2.340 142 G HA2 -0.097 3.856 3.960 -0.011 0.000 0.527 142 G HA3 -0.097 3.856 3.960 -0.011 0.000 0.527 142 G C -0.333 174.623 174.900 0.093 0.000 1.381 142 G CA -0.419 44.722 45.100 0.068 0.000 1.001 142 G HN 0.441 nan 8.290 nan 0.000 0.626 143 K N -0.861 119.599 120.400 0.099 0.000 2.097 143 K HA 0.066 4.380 4.320 -0.011 0.000 0.206 143 K C 1.841 178.370 176.600 -0.119 0.000 1.049 143 K CA 2.014 58.261 56.287 -0.067 0.000 0.933 143 K CB -0.214 32.146 32.500 -0.234 0.000 0.717 143 K HN 0.377 nan 8.250 nan 0.000 0.442 144 F N -0.547 119.443 119.950 0.068 0.000 2.754 144 F HA 0.235 4.756 4.527 -0.010 0.000 0.297 144 F C 1.229 177.105 175.800 0.126 0.000 1.122 144 F CA 0.553 58.608 58.000 0.092 0.000 1.400 144 F CB 1.009 40.029 39.000 0.033 0.000 1.117 144 F HN 0.201 nan 8.300 nan 0.000 0.587 145 G N -0.497 108.448 108.800 0.241 0.000 2.302 145 G HA2 0.018 3.971 3.960 -0.011 0.000 0.264 145 G HA3 0.018 3.971 3.960 -0.011 0.000 0.264 145 G C -1.663 173.278 174.900 0.068 0.000 1.335 145 G CA -1.042 44.144 45.100 0.145 0.000 0.982 145 G HN -0.052 nan 8.290 nan 0.000 0.473 146 N N -0.955 117.756 118.700 0.018 0.000 2.328 146 N HA 0.664 5.397 4.740 -0.011 0.000 0.299 146 N C -0.845 174.563 175.510 -0.170 0.000 1.179 146 N CA -0.400 52.568 53.050 -0.137 0.000 0.793 146 N CB 2.375 40.660 38.487 -0.336 0.000 1.366 146 N HN 0.530 nan 8.380 nan 0.000 0.493 147 V N 1.583 121.327 119.914 -0.283 0.000 2.435 147 V HA 0.464 4.577 4.120 -0.011 0.000 0.290 147 V C -1.050 174.833 176.094 -0.353 0.000 1.030 147 V CA -0.572 61.628 62.300 -0.167 0.000 0.881 147 V CB 0.346 32.138 31.823 -0.053 0.000 0.983 147 V HN 0.513 nan 8.190 nan 0.000 0.445 148 Y N 2.881 123.190 120.300 0.016 0.000 2.485 148 Y HA 0.614 5.157 4.550 -0.012 0.000 0.345 148 Y C -0.036 175.855 175.900 -0.015 0.000 0.998 148 Y CA -1.136 56.967 58.100 0.005 0.000 1.059 148 Y CB 1.736 40.193 38.460 -0.004 0.000 1.234 148 Y HN 0.536 nan 8.280 nan 0.000 0.461 149 L N 2.545 123.832 121.223 0.108 0.000 2.485 149 L HA 0.543 4.877 4.340 -0.011 0.000 0.275 149 L C -0.214 176.653 176.870 -0.005 0.000 1.207 149 L CA 0.440 55.255 54.840 -0.041 0.000 0.855 149 L CB -0.097 41.880 42.059 -0.137 0.000 1.114 149 L HN 0.774 nan 8.230 nan 0.000 0.485 150 A N 5.432 128.222 122.820 -0.051 0.000 2.604 150 A HA 0.704 5.017 4.320 -0.011 0.000 0.295 150 A C -1.103 176.506 177.584 0.041 0.000 1.067 150 A CA -0.804 51.239 52.037 0.009 0.000 0.683 150 A CB 1.143 20.152 19.000 0.016 0.000 1.281 150 A HN 0.697 nan 8.150 nan 0.000 0.407 151 R N 1.251 121.798 120.500 0.079 0.000 2.494 151 R HA 0.408 4.741 4.340 -0.011 0.000 0.305 151 R C -0.840 175.513 176.300 0.089 0.000 0.959 151 R CA -0.450 55.691 56.100 0.069 0.000 0.864 151 R CB 1.334 31.634 30.300 -0.001 0.000 1.159 151 R HN 0.809 nan 8.270 nan 0.000 0.446 152 E N 3.701 123.926 120.200 0.041 0.000 2.290 152 E HA 0.019 4.363 4.350 -0.011 0.000 0.277 152 E C 0.027 176.526 176.600 -0.168 0.000 1.035 152 E CA 0.171 56.435 56.400 -0.226 0.000 0.873 152 E CB 1.159 30.663 29.700 -0.328 0.000 1.029 152 E HN 0.582 nan 8.360 nan 0.000 0.419 153 K N 2.573 122.838 120.400 -0.225 0.000 2.009 153 K HA -0.173 4.140 4.320 -0.011 0.000 0.210 153 K C 1.611 178.161 176.600 -0.083 0.000 1.049 153 K CA 1.319 57.532 56.287 -0.124 0.000 0.929 153 K CB 0.163 32.589 32.500 -0.124 0.000 0.714 153 K HN 0.430 nan 8.250 nan 0.000 0.440 154 Q N -0.546 119.203 119.800 -0.086 0.000 2.402 154 Q HA 0.037 4.371 4.340 -0.011 0.000 0.206 154 Q C 1.752 177.736 176.000 -0.026 0.000 0.919 154 Q CA 0.638 56.414 55.803 -0.046 0.000 0.923 154 Q CB 0.893 29.610 28.738 -0.035 0.000 1.048 154 Q HN 0.132 nan 8.270 nan 0.000 0.515 155 S N 0.002 115.684 115.700 -0.030 0.000 2.497 155 S HA 0.064 4.527 4.470 -0.011 0.000 0.218 155 S C 0.598 175.224 174.600 0.044 0.000 1.023 155 S CA 0.079 58.285 58.200 0.010 0.000 0.913 155 S CB 0.154 63.354 63.200 -0.001 0.000 0.800 155 S HN 0.282 nan 8.310 nan 0.000 0.505 156 K N -0.490 119.920 120.400 0.017 0.000 3.426 156 K HA -0.211 4.103 4.320 -0.011 0.000 0.315 156 K C -0.262 176.364 176.600 0.044 0.000 1.293 156 K CA 0.733 57.029 56.287 0.016 0.000 0.955 156 K CB -2.079 30.424 32.500 0.004 0.000 1.238 156 K HN 0.520 nan 8.250 nan 0.000 0.441 157 F N 1.727 121.633 119.950 -0.074 0.000 2.572 157 F HA 0.071 4.591 4.527 -0.011 0.000 0.370 157 F C 0.859 176.635 175.800 -0.041 0.000 1.103 157 F CA -0.021 57.940 58.000 -0.065 0.000 1.286 157 F CB 0.436 39.370 39.000 -0.111 0.000 1.105 157 F HN -0.085 nan 8.300 nan 0.000 0.583 158 I N 7.313 127.634 120.570 -0.415 0.000 2.385 158 I HA 0.319 4.483 4.170 -0.011 0.000 0.294 158 I C -0.418 175.625 176.117 -0.123 0.000 0.988 158 I CA -0.403 60.749 61.300 -0.247 0.000 1.265 158 I CB 1.140 38.975 38.000 -0.275 0.000 1.388 158 I HN 0.596 nan 8.210 nan 0.000 0.480 159 L N 4.652 125.897 121.223 0.036 0.000 2.816 159 L HA 0.936 5.269 4.340 -0.011 0.000 0.262 159 L C -0.883 176.060 176.870 0.121 0.000 1.106 159 L CA -0.926 54.056 54.840 0.235 0.000 0.973 159 L CB 1.300 43.602 42.059 0.405 0.000 1.570 159 L HN 0.451 nan 8.230 nan 0.000 0.379 160 A N 0.496 123.434 122.820 0.196 0.000 2.371 160 A HA 0.872 5.186 4.320 -0.011 0.000 0.311 160 A C -1.562 176.071 177.584 0.082 0.000 1.068 160 A CA -0.336 51.781 52.037 0.134 0.000 0.744 160 A CB 1.296 20.413 19.000 0.194 0.000 1.239 160 A HN 0.607 nan 8.150 nan 0.000 0.435 161 L N 1.933 123.190 121.223 0.057 0.000 2.298 161 L HA 0.437 4.771 4.340 -0.011 0.000 0.284 161 L C 0.215 177.152 176.870 0.111 0.000 1.013 161 L CA -0.011 54.849 54.840 0.034 0.000 0.824 161 L CB 1.392 43.425 42.059 -0.045 0.000 1.221 161 L HN 0.743 nan 8.230 nan 0.000 0.418 162 K N 2.551 122.997 120.400 0.078 0.000 2.258 162 K HA 0.571 4.885 4.320 -0.011 0.000 0.284 162 K C -1.149 175.482 176.600 0.052 0.000 1.051 162 K CA -0.402 55.916 56.287 0.053 0.000 0.923 162 K CB 0.867 33.377 32.500 0.017 0.000 1.046 162 K HN 0.356 nan 8.250 nan 0.000 0.474 163 V N 6.859 126.798 119.914 0.040 0.000 2.326 163 V HA 0.310 4.424 4.120 -0.011 0.000 0.281 163 V C -0.505 175.425 176.094 -0.273 0.000 1.015 163 V CA -0.786 61.459 62.300 -0.091 0.000 0.823 163 V CB 0.784 32.632 31.823 0.041 0.000 1.009 163 V HN 0.657 nan 8.190 nan 0.000 0.436 164 L N 4.922 125.937 121.223 -0.346 0.000 2.313 164 L HA 0.590 4.924 4.340 -0.011 0.000 0.283 164 L C -0.563 176.123 176.870 -0.307 0.000 1.013 164 L CA -0.401 54.298 54.840 -0.234 0.000 0.816 164 L CB 1.692 43.669 42.059 -0.137 0.000 1.236 164 L HN 0.426 nan 8.230 nan 0.000 0.419 165 F N 2.722 122.672 119.950 -0.001 0.000 2.467 165 F HA 0.176 4.705 4.527 0.003 0.000 0.362 165 F C 1.532 177.322 175.800 -0.016 0.000 1.090 165 F CA -0.236 57.748 58.000 -0.026 0.000 1.202 165 F CB 0.944 39.943 39.000 -0.002 0.000 1.113 165 F HN 0.499 nan 8.300 nan 0.000 0.541 166 K N 2.770 123.250 120.400 0.134 0.000 2.009 166 K HA -0.233 4.081 4.320 -0.011 0.000 0.210 166 K C 2.274 178.911 176.600 0.062 0.000 1.049 166 K CA 1.395 57.707 56.287 0.041 0.000 0.929 166 K CB -0.390 32.107 32.500 -0.005 0.000 0.714 166 K HN 0.806 nan 8.250 nan 0.000 0.440 167 A N 1.969 124.837 122.820 0.079 0.000 1.883 167 A HA -0.372 3.942 4.320 -0.011 0.000 0.226 167 A C 2.098 179.703 177.584 0.037 0.000 1.512 167 A CA 2.468 54.524 52.037 0.032 0.000 0.738 167 A CB -1.130 17.860 19.000 -0.018 0.000 0.848 167 A HN 0.457 nan 8.150 nan 0.000 0.477 168 Q N -0.795 119.051 119.800 0.077 0.000 2.364 168 Q HA 0.092 4.426 4.340 -0.011 0.000 0.207 168 Q C 2.005 178.094 176.000 0.149 0.000 0.970 168 Q CA 0.912 56.737 55.803 0.036 0.000 0.888 168 Q CB -0.203 28.511 28.738 -0.040 0.000 0.951 168 Q HN 0.731 nan 8.270 nan 0.000 0.469 169 L N -0.026 121.320 121.223 0.206 0.000 2.131 169 L HA -0.125 4.208 4.340 -0.011 0.000 0.206 169 L C 1.878 178.777 176.870 0.047 0.000 1.087 169 L CA 1.018 55.973 54.840 0.193 0.000 0.767 169 L CB -0.072 42.021 42.059 0.058 0.000 0.917 169 L HN 0.219 nan 8.230 nan 0.000 0.441 170 E N -0.274 119.932 120.200 0.010 0.000 2.021 170 E HA -0.161 4.183 4.350 -0.011 0.000 0.189 170 E C 2.040 178.632 176.600 -0.014 0.000 0.980 170 E CA 0.453 56.833 56.400 -0.032 0.000 0.803 170 E CB 0.016 29.697 29.700 -0.031 0.000 0.766 170 E HN 0.155 nan 8.360 nan 0.000 0.449 171 K N 0.824 121.223 120.400 -0.002 0.000 2.030 171 K HA -0.206 4.108 4.320 -0.011 0.000 0.222 171 K C 1.670 178.270 176.600 0.000 0.000 1.056 171 K CA 1.700 57.981 56.287 -0.011 0.000 0.957 171 K CB -0.370 32.113 32.500 -0.029 0.000 0.727 171 K HN 0.141 nan 8.250 nan 0.000 0.452 172 A N 0.620 123.454 122.820 0.023 0.000 2.346 172 A HA 0.238 4.551 4.320 -0.011 0.000 0.242 172 A C 0.660 178.291 177.584 0.078 0.000 1.323 172 A CA 0.680 52.749 52.037 0.053 0.000 0.940 172 A CB -0.787 18.248 19.000 0.058 0.000 0.943 172 A HN 0.481 nan 8.150 nan 0.000 0.501 173 G N -0.396 108.419 108.800 0.025 0.000 2.216 173 G HA2 -0.144 3.809 3.960 -0.011 0.000 0.263 173 G HA3 -0.144 3.809 3.960 -0.011 0.000 0.263 173 G C 0.612 175.483 174.900 -0.049 0.000 0.837 173 G CA 0.843 45.935 45.100 -0.014 0.000 1.227 173 G HN 1.478 nan 8.290 nan 0.000 0.407 174 V N -2.477 117.319 119.914 -0.197 0.000 3.426 174 V HA 0.229 4.343 4.120 -0.011 0.000 0.271 174 V C 1.903 177.724 176.094 -0.456 0.000 1.530 174 V CA 1.001 63.154 62.300 -0.244 0.000 1.021 174 V CB 0.053 31.814 31.823 -0.102 0.000 0.824 174 V HN 0.332 nan 8.190 nan 0.000 0.432 175 E N 2.333 122.235 120.200 -0.497 0.000 2.197 175 E HA -0.322 4.021 4.350 -0.011 0.000 0.205 175 E C 1.846 178.253 176.600 -0.321 0.000 1.029 175 E CA 2.675 58.855 56.400 -0.367 0.000 0.828 175 E CB -0.799 28.724 29.700 -0.295 0.000 0.737 175 E HN 1.007 nan 8.360 nan 0.000 0.464 176 H N 0.045 119.048 119.070 -0.111 0.000 2.353 176 H HA -0.013 4.538 4.556 -0.009 0.000 0.300 176 H C 1.860 177.103 175.328 -0.142 0.000 1.090 176 H CA 1.358 57.338 56.048 -0.113 0.000 1.327 176 H CB -0.555 29.146 29.762 -0.101 0.000 1.383 176 H HN 0.157 nan 8.280 nan 0.000 0.508 177 Q N -0.144 119.659 119.800 0.004 0.000 2.124 177 Q HA -0.096 4.238 4.340 -0.011 0.000 0.202 177 Q C 2.173 178.086 176.000 -0.145 0.000 0.977 177 Q CA 1.182 56.918 55.803 -0.112 0.000 0.850 177 Q CB -0.121 28.484 28.738 -0.222 0.000 0.901 177 Q HN 0.358 nan 8.270 nan 0.000 0.429 178 L N 0.676 121.788 121.223 -0.185 0.000 2.093 178 L HA -0.152 4.182 4.340 -0.011 0.000 0.208 178 L C 1.837 178.599 176.870 -0.180 0.000 1.085 178 L CA 1.769 56.488 54.840 -0.202 0.000 0.755 178 L CB -0.078 41.839 42.059 -0.236 0.000 0.904 178 L HN -0.017 nan 8.230 nan 0.000 0.435 179 R N -1.484 118.920 120.500 -0.161 0.000 2.297 179 R HA 0.064 4.398 4.340 -0.011 0.000 0.197 179 R C 2.132 178.366 176.300 -0.110 0.000 0.943 179 R CA 0.191 56.195 56.100 -0.161 0.000 1.038 179 R CB 0.007 30.227 30.300 -0.132 0.000 0.957 179 R HN 0.316 nan 8.270 nan 0.000 0.484 180 R N 0.831 121.280 120.500 -0.085 0.000 2.140 180 R HA -0.058 4.276 4.340 -0.011 0.000 0.213 180 R C 1.896 178.171 176.300 -0.042 0.000 1.059 180 R CA 0.910 56.974 56.100 -0.059 0.000 1.000 180 R CB 0.236 30.509 30.300 -0.045 0.000 0.910 180 R HN 0.159 nan 8.270 nan 0.000 0.455 181 E N 0.049 120.225 120.200 -0.040 0.000 2.077 181 E HA -0.145 4.199 4.350 -0.011 0.000 0.193 181 E C 1.677 178.260 176.600 -0.029 0.000 0.989 181 E CA 1.330 57.738 56.400 0.013 0.000 0.800 181 E CB 0.152 29.859 29.700 0.011 0.000 0.746 181 E HN 0.130 nan 8.360 nan 0.000 0.452 182 V N 1.156 121.023 119.914 -0.078 0.000 2.358 182 V HA -0.244 3.870 4.120 -0.011 0.000 0.246 182 V C 2.410 178.490 176.094 -0.023 0.000 1.047 182 V CA 2.141 64.399 62.300 -0.071 0.000 1.035 182 V CB -0.656 31.032 31.823 -0.225 0.000 0.658 182 V HN 0.375 nan 8.190 nan 0.000 0.452 183 E N 0.972 121.125 120.200 -0.078 0.000 2.005 183 E HA -0.231 4.113 4.350 -0.011 0.000 0.198 183 E C 1.973 178.447 176.600 -0.209 0.000 1.010 183 E CA 2.261 58.558 56.400 -0.172 0.000 0.825 183 E CB -0.460 29.128 29.700 -0.188 0.000 0.769 183 E HN 0.545 nan 8.360 nan 0.000 0.456 184 I N 0.118 120.601 120.570 -0.146 0.000 2.252 184 I HA -0.207 3.957 4.170 -0.011 0.000 0.245 184 I C 2.777 178.773 176.117 -0.202 0.000 1.102 184 I CA 1.393 62.608 61.300 -0.142 0.000 1.385 184 I CB -0.353 37.611 38.000 -0.060 0.000 1.064 184 I HN 0.314 nan 8.210 nan 0.000 0.414 185 Q N -0.083 119.563 119.800 -0.258 0.000 2.432 185 Q HA -0.120 4.214 4.340 -0.011 0.000 0.205 185 Q C 2.221 178.150 176.000 -0.119 0.000 0.945 185 Q CA 0.867 56.449 55.803 -0.368 0.000 0.924 185 Q CB 0.230 28.777 28.738 -0.318 0.000 1.016 185 Q HN 0.388 nan 8.270 nan 0.000 0.503 186 S N -0.657 115.057 115.700 0.022 0.000 2.336 186 S HA -0.109 4.354 4.470 -0.011 0.000 0.216 186 S C 1.526 176.236 174.600 0.183 0.000 1.032 186 S CA 0.630 58.918 58.200 0.147 0.000 0.973 186 S CB -0.263 63.112 63.200 0.291 0.000 0.888 186 S HN 0.562 nan 8.310 nan 0.000 0.455 187 H N -0.223 118.858 119.070 0.017 0.000 2.561 187 H HA 0.095 4.644 4.556 -0.011 0.000 0.278 187 H C -0.371 174.997 175.328 0.067 0.000 1.014 187 H CA -0.103 55.972 56.048 0.044 0.000 1.211 187 H CB 0.041 29.828 29.762 0.041 0.000 1.365 187 H HN 0.236 nan 8.280 nan 0.000 0.594 188 L N 1.323 122.637 121.223 0.152 0.000 2.357 188 L HA 0.246 4.579 4.340 -0.011 0.000 0.273 188 L C 0.275 177.196 176.870 0.086 0.000 1.080 188 L CA 0.006 54.940 54.840 0.157 0.000 0.803 188 L CB 1.097 43.177 42.059 0.035 0.000 1.174 188 L HN 0.036 nan 8.230 nan 0.000 0.443 189 R N 2.682 123.224 120.500 0.070 0.000 2.510 189 R HA 0.516 4.849 4.340 -0.011 0.000 0.287 189 R C -1.452 174.673 176.300 -0.292 0.000 1.084 189 R CA -0.737 55.333 56.100 -0.049 0.000 0.934 189 R CB 1.650 31.971 30.300 0.034 0.000 1.201 189 R HN 0.674 nan 8.270 nan 0.000 0.431 190 H N 3.568 122.443 119.070 -0.325 0.000 3.120 190 H HA 0.121 4.671 4.556 -0.011 0.000 0.314 190 H C -2.252 172.974 175.328 -0.169 0.000 1.151 190 H CA -0.891 54.934 56.048 -0.371 0.000 1.404 190 H CB 2.254 31.619 29.762 -0.663 0.000 2.031 190 H HN 0.181 nan 8.280 nan 0.000 0.513 191 P HA -0.088 nan 4.420 nan 0.000 0.218 191 P C -0.018 177.380 177.300 0.163 0.000 1.146 191 P CA 1.274 64.431 63.100 0.095 0.000 0.813 191 P CB 0.304 32.011 31.700 0.012 0.000 0.778 192 N N -0.570 118.315 118.700 0.308 0.000 2.380 192 N HA 0.272 5.006 4.740 -0.011 0.000 0.255 192 N C -0.178 175.319 175.510 -0.022 0.000 1.158 192 N CA -0.133 52.967 53.050 0.083 0.000 0.878 192 N CB 0.211 38.719 38.487 0.035 0.000 1.138 192 N HN 0.152 nan 8.380 nan 0.000 0.509 193 I N 0.884 121.465 120.570 0.019 0.000 2.534 193 I HA 0.206 4.369 4.170 -0.011 0.000 0.288 193 I C -0.801 175.334 176.117 0.030 0.000 1.077 193 I CA -1.099 60.218 61.300 0.028 0.000 1.051 193 I CB 2.193 40.195 38.000 0.002 0.000 1.234 193 I HN -0.065 nan 8.210 nan 0.000 0.425 194 L N 6.659 127.918 121.223 0.059 0.000 2.513 194 L HA 0.149 4.483 4.340 -0.011 0.000 0.272 194 L C 0.600 177.442 176.870 -0.046 0.000 1.187 194 L CA 0.394 55.244 54.840 0.017 0.000 0.895 194 L CB -0.016 42.068 42.059 0.043 0.000 1.147 194 L HN 0.457 nan 8.230 nan 0.000 0.483 195 R N 3.763 124.193 120.500 -0.117 0.000 2.643 195 R HA 0.282 4.616 4.340 -0.011 0.000 0.270 195 R C -0.807 175.277 176.300 -0.360 0.000 1.061 195 R CA -0.544 55.404 56.100 -0.253 0.000 1.107 195 R CB 0.549 30.620 30.300 -0.381 0.000 0.999 195 R HN 0.473 nan 8.270 nan 0.000 0.460 196 L N 3.284 124.332 121.223 -0.292 0.000 2.342 196 L HA 0.251 4.584 4.340 -0.011 0.000 0.276 196 L C -0.268 176.532 176.870 -0.117 0.000 0.997 196 L CA -0.149 54.571 54.840 -0.199 0.000 0.838 196 L CB 1.210 43.247 42.059 -0.037 0.000 1.224 196 L HN 0.588 nan 8.230 nan 0.000 0.416 197 Y N 3.994 124.376 120.300 0.137 0.000 2.519 197 Y HA 0.473 5.016 4.550 -0.011 0.000 0.287 197 Y C 1.535 177.555 175.900 0.200 0.000 1.128 197 Y CA 0.366 58.548 58.100 0.136 0.000 1.282 197 Y CB 0.423 38.937 38.460 0.090 0.000 1.027 197 Y HN 0.755 nan 8.280 nan 0.000 0.551 198 G N -0.827 108.185 108.800 0.353 0.000 2.339 198 G HA2 0.233 4.187 3.960 -0.011 0.000 0.275 198 G HA3 0.233 4.187 3.960 -0.011 0.000 0.275 198 G C -1.927 173.256 174.900 0.471 0.000 1.323 198 G CA -0.497 44.838 45.100 0.392 0.000 0.927 198 G HN 0.153 nan 8.290 nan 0.000 0.486 199 Y N -1.770 118.756 120.300 0.377 0.000 2.764 199 Y HA 0.867 5.410 4.550 -0.012 0.000 0.331 199 Y C -0.924 175.326 175.900 0.582 0.000 1.280 199 Y CA -1.451 56.878 58.100 0.382 0.000 1.065 199 Y CB 1.214 39.794 38.460 0.199 0.000 1.319 199 Y HN 1.963 nan 8.280 nan 0.000 0.453 200 F N -0.965 119.209 119.950 0.374 0.000 2.793 200 F HA 0.647 5.168 4.527 -0.010 0.000 0.316 200 F C -1.828 174.176 175.800 0.341 0.000 1.147 200 F CA -1.010 57.119 58.000 0.215 0.000 0.930 200 F CB 0.851 39.949 39.000 0.163 0.000 1.277 200 F HN 0.994 nan 8.300 nan 0.000 0.443 201 H N -0.551 118.691 119.070 0.287 0.000 2.907 201 H HA 0.875 5.425 4.556 -0.010 0.000 0.361 201 H C -1.447 174.018 175.328 0.228 0.000 1.194 201 H CA -0.251 55.860 56.048 0.106 0.000 1.152 201 H CB 2.005 31.801 29.762 0.057 0.000 1.867 201 H HN 0.711 nan 8.280 nan 0.000 0.561 202 D N 0.443 121.060 120.400 0.361 0.000 3.389 202 D HA 0.405 5.038 4.640 -0.011 0.000 0.214 202 D C 1.318 177.761 176.300 0.238 0.000 1.412 202 D CA -0.032 54.162 54.000 0.323 0.000 1.099 202 D CB -0.309 40.686 40.800 0.326 0.000 1.232 202 D HN 0.641 nan 8.370 nan 0.000 0.604 203 A N 0.080 123.006 122.820 0.177 0.000 1.824 203 A HA 0.036 4.349 4.320 -0.011 0.000 0.215 203 A C 2.057 179.700 177.584 0.098 0.000 1.244 203 A CA 2.503 54.615 52.037 0.124 0.000 0.604 203 A CB -1.458 17.611 19.000 0.116 0.000 0.900 203 A HN 0.542 nan 8.150 nan 0.000 0.455 204 T N 0.639 115.265 114.554 0.119 0.000 3.085 204 T HA 0.140 4.484 4.350 -0.011 0.000 0.263 204 T C 0.602 175.393 174.700 0.152 0.000 1.127 204 T CA 0.947 63.141 62.100 0.158 0.000 1.103 204 T CB -0.361 68.659 68.868 0.254 0.000 0.921 204 T HN 0.722 nan 8.240 nan 0.000 0.510 205 R N -0.715 119.773 120.500 -0.021 0.000 2.712 205 R HA 0.617 4.950 4.340 -0.011 0.000 0.272 205 R C -2.220 173.822 176.300 -0.429 0.000 1.032 205 R CA -0.911 55.028 56.100 -0.268 0.000 0.874 205 R CB 0.987 30.958 30.300 -0.547 0.000 1.256 205 R HN -0.062 nan 8.270 nan 0.000 0.468 206 V N 1.078 120.686 119.914 -0.510 0.000 2.628 206 V HA 0.500 4.613 4.120 -0.011 0.000 0.306 206 V C -1.192 174.480 176.094 -0.702 0.000 1.045 206 V CA -0.753 61.284 62.300 -0.438 0.000 0.905 206 V CB 1.381 33.102 31.823 -0.169 0.000 0.997 206 V HN 0.615 nan 8.190 nan 0.000 0.436 207 Y N 3.834 123.892 120.300 -0.403 0.000 2.328 207 Y HA 0.627 5.171 4.550 -0.010 0.000 0.336 207 Y C -0.143 175.611 175.900 -0.245 0.000 0.960 207 Y CA -0.708 57.083 58.100 -0.515 0.000 1.134 207 Y CB 1.632 39.370 38.460 -1.203 0.000 1.166 207 Y HN 0.411 nan 8.280 nan 0.000 0.464 208 L N 5.498 126.747 121.223 0.042 0.000 2.265 208 L HA 0.453 4.787 4.340 -0.011 0.000 0.289 208 L C -0.463 176.476 176.870 0.114 0.000 1.033 208 L CA -0.512 54.397 54.840 0.114 0.000 0.814 208 L CB 0.954 43.046 42.059 0.056 0.000 1.203 208 L HN 0.620 nan 8.230 nan 0.000 0.423 209 I N 5.283 125.962 120.570 0.181 0.000 2.278 209 I HA 0.204 4.367 4.170 -0.011 0.000 0.296 209 I C -0.148 176.073 176.117 0.173 0.000 1.121 209 I CA 0.218 61.609 61.300 0.151 0.000 1.267 209 I CB 0.214 38.338 38.000 0.206 0.000 1.447 209 I HN 0.404 nan 8.210 nan 0.000 0.509 210 L N 5.617 126.918 121.223 0.130 0.000 2.334 210 L HA 0.381 4.714 4.340 -0.011 0.000 0.273 210 L C 0.573 177.520 176.870 0.129 0.000 1.013 210 L CA -0.775 54.095 54.840 0.050 0.000 0.816 210 L CB 1.853 43.942 42.059 0.050 0.000 1.278 210 L HN 0.551 nan 8.230 nan 0.000 0.431 211 E N 1.720 121.872 120.200 -0.081 0.000 2.508 211 E HA -0.150 4.193 4.350 -0.011 0.000 0.266 211 E C -1.604 175.128 176.600 0.220 0.000 1.010 211 E CA 0.235 56.726 56.400 0.152 0.000 0.955 211 E CB 0.540 30.235 29.700 -0.007 0.000 0.946 211 E HN 0.391 nan 8.360 nan 0.000 0.454 212 Y N 2.351 122.731 120.300 0.132 0.000 2.393 212 Y HA 0.564 5.108 4.550 -0.011 0.000 0.341 212 Y C -1.219 174.709 175.900 0.047 0.000 0.988 212 Y CA -0.737 57.407 58.100 0.073 0.000 1.078 212 Y CB 1.716 40.214 38.460 0.063 0.000 1.203 212 Y HN 0.485 nan 8.280 nan 0.000 0.453 213 A N 8.185 130.613 122.820 -0.653 0.000 2.431 213 A HA 0.479 4.793 4.320 -0.011 0.000 0.318 213 A C -2.260 174.925 177.584 -0.665 0.000 1.330 213 A CA -1.759 49.969 52.037 -0.514 0.000 0.804 213 A CB 0.415 19.292 19.000 -0.206 0.000 1.135 213 A HN 0.713 nan 8.150 nan 0.000 0.483 214 P HA -0.206 nan 4.420 nan 0.000 0.220 214 P C 0.858 178.054 177.300 -0.175 0.000 1.155 214 P CA 1.467 64.311 63.100 -0.426 0.000 0.880 214 P CB 0.190 31.763 31.700 -0.211 0.000 0.790 215 L N -2.986 118.153 121.223 -0.140 0.000 2.700 215 L HA 0.317 4.651 4.340 -0.011 0.000 0.234 215 L C 1.312 178.159 176.870 -0.039 0.000 1.156 215 L CA -0.064 54.740 54.840 -0.061 0.000 0.946 215 L CB -0.772 41.259 42.059 -0.048 0.000 1.216 215 L HN 0.100 nan 8.230 nan 0.000 0.493 216 G N 0.845 109.613 108.800 -0.054 0.000 2.645 216 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.239 216 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.239 216 G C 0.097 174.991 174.900 -0.009 0.000 1.331 216 G CA -0.149 44.943 45.100 -0.014 0.000 0.890 216 G HN 0.317 nan 8.290 nan 0.000 0.572 217 T N -2.410 112.160 114.554 0.026 0.000 2.899 217 T HA 0.570 4.913 4.350 -0.011 0.000 0.284 217 T C 1.537 176.269 174.700 0.055 0.000 1.004 217 T CA 0.289 62.413 62.100 0.039 0.000 1.043 217 T CB 1.679 70.595 68.868 0.080 0.000 1.013 217 T HN 1.275 nan 8.240 nan 0.000 0.518 218 V N 1.415 121.347 119.914 0.030 0.000 2.548 218 V HA -0.049 4.064 4.120 -0.011 0.000 0.249 218 V C 2.031 178.195 176.094 0.117 0.000 1.055 218 V CA 1.438 63.750 62.300 0.020 0.000 1.065 218 V CB -1.446 30.306 31.823 -0.118 0.000 0.681 218 V HN 0.929 nan 8.190 nan 0.000 0.462 219 Y N 1.272 121.581 120.300 0.016 0.000 2.040 219 Y HA -0.311 4.234 4.550 -0.010 0.000 0.275 219 Y C 2.859 178.776 175.900 0.029 0.000 1.171 219 Y CA 2.172 60.285 58.100 0.023 0.000 1.123 219 Y CB -0.209 38.258 38.460 0.012 0.000 0.963 219 Y HN -0.014 nan 8.280 nan 0.000 0.493 220 R N 0.706 121.334 120.500 0.214 0.000 2.091 220 R HA -0.202 4.131 4.340 -0.011 0.000 0.238 220 R C 2.045 178.369 176.300 0.040 0.000 1.136 220 R CA 1.911 58.080 56.100 0.115 0.000 0.959 220 R CB -0.682 29.700 30.300 0.137 0.000 0.856 220 R HN 0.479 nan 8.270 nan 0.000 0.437 221 E N -0.102 120.150 120.200 0.086 0.000 2.482 221 E HA -0.081 4.262 4.350 -0.011 0.000 0.196 221 E C 1.448 178.167 176.600 0.198 0.000 1.047 221 E CA 0.280 56.767 56.400 0.145 0.000 0.869 221 E CB -0.058 29.748 29.700 0.176 0.000 0.836 221 E HN 0.101 nan 8.360 nan 0.000 0.520 222 L N 0.004 121.232 121.223 0.008 0.000 2.221 222 L HA 0.097 4.430 4.340 -0.011 0.000 0.202 222 L C 1.777 178.525 176.870 -0.203 0.000 1.074 222 L CA 1.479 56.180 54.840 -0.231 0.000 0.795 222 L CB -0.350 41.495 42.059 -0.357 0.000 0.960 222 L HN 0.076 nan 8.230 nan 0.000 0.458 223 Q N -0.359 119.308 119.800 -0.222 0.000 2.124 223 Q HA -0.244 4.090 4.340 -0.011 0.000 0.202 223 Q C 2.052 178.006 176.000 -0.077 0.000 0.977 223 Q CA 1.782 57.481 55.803 -0.174 0.000 0.850 223 Q CB -0.230 28.399 28.738 -0.182 0.000 0.901 223 Q HN 0.433 nan 8.270 nan 0.000 0.429 224 K N 0.710 121.089 120.400 -0.035 0.000 2.097 224 K HA -0.143 4.170 4.320 -0.011 0.000 0.205 224 K C 1.644 178.253 176.600 0.014 0.000 1.050 224 K CA 1.094 57.383 56.287 0.004 0.000 0.938 224 K CB 0.123 32.640 32.500 0.029 0.000 0.718 224 K HN 0.190 nan 8.250 nan 0.000 0.442 225 L N -0.077 121.166 121.223 0.034 0.000 2.537 225 L HA -0.018 4.316 4.340 -0.011 0.000 0.224 225 L C 1.398 178.265 176.870 -0.005 0.000 1.065 225 L CA 0.813 55.687 54.840 0.055 0.000 0.860 225 L CB 0.432 42.605 42.059 0.190 0.000 1.086 225 L HN 0.508 nan 8.230 nan 0.000 0.482 226 S N -1.637 114.023 115.700 -0.068 0.000 1.811 226 S HA -0.311 4.153 4.470 -0.011 0.000 0.234 226 S C 0.436 174.949 174.600 -0.145 0.000 0.947 226 S CA 1.483 59.621 58.200 -0.103 0.000 1.485 226 S CB -1.019 62.145 63.200 -0.061 0.000 1.892 226 S HN 0.383 nan 8.310 nan 0.000 0.542 227 K N 0.015 120.348 120.400 -0.112 0.000 2.512 227 K HA 0.785 5.099 4.320 -0.011 0.000 0.263 227 K C -1.215 175.435 176.600 0.083 0.000 0.966 227 K CA -0.664 55.561 56.287 -0.104 0.000 0.851 227 K CB 1.793 34.248 32.500 -0.076 0.000 1.395 227 K HN 0.262 nan 8.250 nan 0.000 0.440 228 F N 0.868 120.835 119.950 0.027 0.000 2.556 228 F HA 0.256 4.776 4.527 -0.011 0.000 0.327 228 F C 0.467 176.285 175.800 0.029 0.000 1.059 228 F CA -1.205 56.804 58.000 0.015 0.000 0.953 228 F CB 1.832 40.850 39.000 0.031 0.000 1.227 228 F HN 0.658 nan 8.300 nan 0.000 0.478 229 D N -0.378 120.134 120.400 0.187 0.000 2.423 229 D HA 0.114 4.748 4.640 -0.011 0.000 0.255 229 D C 0.368 176.742 176.300 0.124 0.000 1.174 229 D CA -0.429 53.631 54.000 0.100 0.000 1.008 229 D CB 0.525 41.331 40.800 0.009 0.000 1.101 229 D HN 0.574 nan 8.370 nan 0.000 0.516 230 E N -0.940 119.319 120.200 0.098 0.000 2.152 230 E HA -0.157 4.186 4.350 -0.011 0.000 0.192 230 E C 1.727 178.245 176.600 -0.138 0.000 0.983 230 E CA 0.690 57.157 56.400 0.112 0.000 0.818 230 E CB -0.081 29.681 29.700 0.104 0.000 0.758 230 E HN 0.504 nan 8.360 nan 0.000 0.467 231 Q N 0.809 120.515 119.800 -0.158 0.000 2.269 231 Q HA -0.044 4.290 4.340 -0.011 0.000 0.201 231 Q C 1.924 177.780 176.000 -0.241 0.000 0.946 231 Q CA 0.753 56.420 55.803 -0.227 0.000 0.877 231 Q CB -0.207 28.415 28.738 -0.193 0.000 0.963 231 Q HN 0.182 nan 8.270 nan 0.000 0.472 232 R N 1.088 121.443 120.500 -0.242 0.000 2.062 232 R HA -0.021 4.312 4.340 -0.011 0.000 0.226 232 R C 1.964 178.037 176.300 -0.377 0.000 1.125 232 R CA 1.598 57.431 56.100 -0.444 0.000 0.966 232 R CB -0.101 29.889 30.300 -0.516 0.000 0.861 232 R HN 0.171 nan 8.270 nan 0.000 0.433 233 T N 0.853 115.411 114.554 0.006 0.000 2.684 233 T HA -0.150 4.194 4.350 -0.011 0.000 0.267 233 T C 1.842 176.744 174.700 0.337 0.000 1.036 233 T CA 1.543 63.878 62.100 0.391 0.000 1.148 233 T CB -0.399 68.818 68.868 0.581 0.000 0.863 233 T HN 0.462 nan 8.240 nan 0.000 0.436 234 A N 1.296 124.173 122.820 0.096 0.000 1.940 234 A HA -0.141 4.172 4.320 -0.011 0.000 0.219 234 A C 2.553 180.155 177.584 0.030 0.000 1.176 234 A CA 2.147 54.182 52.037 -0.002 0.000 0.631 234 A CB -1.231 17.535 19.000 -0.390 0.000 0.814 234 A HN 0.511 nan 8.150 nan 0.000 0.446 235 T N -1.213 113.296 114.554 -0.076 0.000 2.777 235 T HA -0.127 4.216 4.350 -0.011 0.000 0.266 235 T C 1.768 176.495 174.700 0.045 0.000 1.040 235 T CA 1.591 63.636 62.100 -0.092 0.000 1.141 235 T CB -0.429 68.285 68.868 -0.257 0.000 0.868 235 T HN 0.486 nan 8.240 nan 0.000 0.444 236 Y N 1.152 121.493 120.300 0.069 0.000 2.181 236 Y HA -0.028 4.516 4.550 -0.010 0.000 0.288 236 Y C 2.407 178.427 175.900 0.200 0.000 1.146 236 Y CA -0.344 57.837 58.100 0.136 0.000 1.164 236 Y CB -0.741 37.841 38.460 0.204 0.000 0.982 236 Y HN 0.138 nan 8.280 nan 0.000 0.515 237 I N -0.516 120.293 120.570 0.399 0.000 2.226 237 I HA -0.279 3.884 4.170 -0.011 0.000 0.245 237 I C 2.141 178.369 176.117 0.185 0.000 1.100 237 I CA 1.623 63.089 61.300 0.277 0.000 1.374 237 I CB -1.635 36.533 38.000 0.280 0.000 1.057 237 I HN 0.206 nan 8.210 nan 0.000 0.413 238 T N 0.699 115.348 114.554 0.159 0.000 2.595 238 T HA -0.218 4.126 4.350 -0.011 0.000 0.264 238 T C 1.773 176.542 174.700 0.115 0.000 1.058 238 T CA 1.602 63.773 62.100 0.117 0.000 1.166 238 T CB -0.394 68.523 68.868 0.081 0.000 0.863 238 T HN 0.379 nan 8.240 nan 0.000 0.415 239 E N 0.354 120.631 120.200 0.127 0.000 2.171 239 E HA -0.126 4.217 4.350 -0.011 0.000 0.197 239 E C 2.006 178.658 176.600 0.087 0.000 0.997 239 E CA 0.662 57.134 56.400 0.120 0.000 0.810 239 E CB -0.163 29.624 29.700 0.146 0.000 0.738 239 E HN 0.157 nan 8.360 nan 0.000 0.467 240 L N 0.325 121.609 121.223 0.101 0.000 2.102 240 L HA 0.056 4.390 4.340 -0.011 0.000 0.202 240 L C 2.137 179.017 176.870 0.018 0.000 1.076 240 L CA 1.663 56.533 54.840 0.049 0.000 0.761 240 L CB -0.957 41.156 42.059 0.090 0.000 0.921 240 L HN 0.027 nan 8.230 nan 0.000 0.444 241 A N 0.172 123.027 122.820 0.060 0.000 1.849 241 A HA -0.327 3.987 4.320 -0.011 0.000 0.217 241 A C 2.057 179.667 177.584 0.043 0.000 1.202 241 A CA 2.507 54.580 52.037 0.059 0.000 0.629 241 A CB -1.211 17.844 19.000 0.092 0.000 0.834 241 A HN 0.626 nan 8.150 nan 0.000 0.447 242 N N 0.222 118.966 118.700 0.073 0.000 2.137 242 N HA -0.081 4.653 4.740 -0.011 0.000 0.190 242 N C 1.798 177.333 175.510 0.042 0.000 1.017 242 N CA 1.538 54.659 53.050 0.118 0.000 0.859 242 N CB -0.321 38.276 38.487 0.183 0.000 1.002 242 N HN 0.545 nan 8.380 nan 0.000 0.428 243 A N 0.646 123.393 122.820 -0.123 0.000 1.902 243 A HA -0.048 4.265 4.320 -0.011 0.000 0.217 243 A C 2.086 179.549 177.584 -0.202 0.000 1.181 243 A CA 1.053 52.857 52.037 -0.388 0.000 0.623 243 A CB -0.587 18.251 19.000 -0.270 0.000 0.818 243 A HN 0.216 nan 8.150 nan 0.000 0.443 244 L N -0.966 120.166 121.223 -0.153 0.000 2.270 244 L HA -0.050 4.283 4.340 -0.011 0.000 0.210 244 L C 2.745 179.419 176.870 -0.326 0.000 1.104 244 L CA 0.748 55.415 54.840 -0.289 0.000 0.804 244 L CB -0.225 41.640 42.059 -0.324 0.000 0.937 244 L HN 0.306 nan 8.230 nan 0.000 0.450 245 S N -0.552 115.103 115.700 -0.076 0.000 2.353 245 S HA -0.279 4.185 4.470 -0.011 0.000 0.222 245 S C 1.904 176.567 174.600 0.105 0.000 1.035 245 S CA 1.599 59.832 58.200 0.055 0.000 1.025 245 S CB -0.397 62.879 63.200 0.126 0.000 0.902 245 S HN 0.470 nan 8.310 nan 0.000 0.440 246 Y N 0.950 121.270 120.300 0.032 0.000 2.315 246 Y HA -0.228 4.316 4.550 -0.011 0.000 0.288 246 Y C 2.301 178.241 175.900 0.066 0.000 1.154 246 Y CA 1.175 59.334 58.100 0.099 0.000 1.229 246 Y CB -0.332 38.269 38.460 0.235 0.000 0.980 246 Y HN 0.319 nan 8.280 nan 0.000 0.540 247 C N -0.906 118.469 119.300 0.125 0.000 2.519 247 C HA -0.031 4.423 4.460 -0.011 0.000 0.281 247 C C 2.378 177.443 174.990 0.125 0.000 1.331 247 C CA 0.979 60.069 59.018 0.120 0.000 1.725 247 C CB -1.278 26.533 27.740 0.118 0.000 2.079 247 C HN 0.622 nan 8.230 nan 0.000 0.496 248 H N 1.273 120.396 119.070 0.087 0.000 2.423 248 H HA -0.125 4.424 4.556 -0.011 0.000 0.297 248 H C 2.458 177.800 175.328 0.023 0.000 1.075 248 H CA 1.496 57.582 56.048 0.064 0.000 1.342 248 H CB -0.005 29.800 29.762 0.072 0.000 1.395 248 H HN 0.569 nan 8.280 nan 0.000 0.530 249 S N 0.816 116.577 115.700 0.103 0.000 2.469 249 S HA -0.090 4.374 4.470 -0.011 0.000 0.238 249 S C 1.508 176.081 174.600 -0.045 0.000 0.998 249 S CA 0.940 59.145 58.200 0.008 0.000 0.957 249 S CB 0.043 63.208 63.200 -0.059 0.000 0.764 249 S HN 0.336 nan 8.310 nan 0.000 0.514 250 K N 0.102 120.470 120.400 -0.053 0.000 2.414 250 K HA 0.298 4.612 4.320 -0.011 0.000 0.204 250 K C -0.047 176.569 176.600 0.027 0.000 1.026 250 K CA -0.449 55.807 56.287 -0.051 0.000 1.108 250 K CB 0.312 32.740 32.500 -0.120 0.000 0.855 250 K HN 0.017 nan 8.250 nan 0.000 0.517 251 R N 0.418 120.957 120.500 0.064 0.000 3.875 251 R HA -0.123 4.210 4.340 -0.011 0.000 0.321 251 R C -0.844 175.523 176.300 0.111 0.000 1.196 251 R CA 0.518 56.666 56.100 0.080 0.000 0.868 251 R CB -2.533 27.793 30.300 0.044 0.000 1.333 251 R HN 0.057 nan 8.270 nan 0.000 0.522 252 V N 1.176 121.185 119.914 0.159 0.000 2.435 252 V HA 0.602 4.715 4.120 -0.011 0.000 0.290 252 V C 0.906 177.178 176.094 0.296 0.000 1.030 252 V CA -0.798 61.623 62.300 0.202 0.000 0.881 252 V CB 2.107 34.051 31.823 0.202 0.000 0.983 252 V HN 0.121 nan 8.190 nan 0.000 0.445 253 I N 2.143 122.878 120.570 0.274 0.000 2.693 253 I HA 0.501 4.664 4.170 -0.011 0.000 0.303 253 I C 1.024 177.296 176.117 0.259 0.000 1.025 253 I CA -0.704 60.780 61.300 0.307 0.000 1.086 253 I CB 1.706 39.857 38.000 0.251 0.000 1.268 253 I HN 0.626 nan 8.210 nan 0.000 0.440 254 H N 4.176 123.313 119.070 0.111 0.000 2.272 254 H HA 0.186 4.735 4.556 -0.011 0.000 0.320 254 H C 0.731 176.062 175.328 0.005 0.000 1.072 254 H CA 1.678 57.707 56.048 -0.031 0.000 1.458 254 H CB 0.488 30.141 29.762 -0.182 0.000 1.456 254 H HN 0.670 nan 8.280 nan 0.000 0.551 255 R N -1.286 119.268 120.500 0.090 0.000 2.976 255 R HA -0.137 4.197 4.340 -0.011 0.000 0.357 255 R C -0.018 176.245 176.300 -0.061 0.000 0.430 255 R CA 1.180 57.274 56.100 -0.009 0.000 1.458 255 R CB -1.516 28.757 30.300 -0.045 0.000 1.742 255 R HN 0.306 nan 8.270 nan 0.000 0.315 256 D N 1.508 121.832 120.400 -0.126 0.000 2.895 256 D HA 0.297 4.931 4.640 -0.011 0.000 0.258 256 D C -0.267 176.090 176.300 0.095 0.000 1.311 256 D CA -0.116 53.794 54.000 -0.149 0.000 0.843 256 D CB -0.005 40.594 40.800 -0.334 0.000 1.055 256 D HN 0.254 nan 8.370 nan 0.000 0.486 257 I N 2.763 123.410 120.570 0.128 0.000 2.243 257 I HA 0.057 4.220 4.170 -0.011 0.000 0.297 257 I C 0.590 176.523 176.117 -0.306 0.000 1.161 257 I CA -0.088 61.159 61.300 -0.088 0.000 1.298 257 I CB -0.194 37.750 38.000 -0.092 0.000 1.475 257 I HN -0.058 nan 8.210 nan 0.000 0.561 258 K N 5.634 125.768 120.400 -0.442 0.000 2.395 258 K HA 0.578 4.892 4.320 -0.011 0.000 0.247 258 K C -2.719 173.673 176.600 -0.346 0.000 0.973 258 K CA -1.828 53.969 56.287 -0.816 0.000 0.828 258 K CB 1.924 33.644 32.500 -1.299 0.000 1.272 258 K HN -0.170 nan 8.250 nan 0.000 0.439 259 P HA -0.184 nan 4.420 nan 0.000 0.218 259 P C 0.281 177.624 177.300 0.071 0.000 1.148 259 P CA 1.377 64.516 63.100 0.066 0.000 0.822 259 P CB 0.085 31.922 31.700 0.228 0.000 0.784 260 E N -1.077 119.129 120.200 0.009 0.000 2.455 260 E HA -0.138 4.206 4.350 -0.011 0.000 0.202 260 E C 0.846 177.395 176.600 -0.085 0.000 1.045 260 E CA 0.605 56.940 56.400 -0.109 0.000 0.872 260 E CB -0.561 28.990 29.700 -0.249 0.000 0.792 260 E HN 0.341 nan 8.360 nan 0.000 0.542 261 N N -0.046 118.605 118.700 -0.083 0.000 2.171 261 N HA 0.131 4.864 4.740 -0.011 0.000 0.212 261 N C -0.395 175.068 175.510 -0.079 0.000 1.184 261 N CA 0.145 53.150 53.050 -0.075 0.000 0.888 261 N CB 0.806 39.245 38.487 -0.080 0.000 1.038 261 N HN 0.060 nan 8.380 nan 0.000 0.517 262 L N 1.541 122.725 121.223 -0.066 0.000 2.265 262 L HA 0.459 4.792 4.340 -0.011 0.000 0.289 262 L C -0.102 176.732 176.870 -0.060 0.000 1.033 262 L CA -0.389 54.407 54.840 -0.074 0.000 0.814 262 L CB 1.352 43.365 42.059 -0.077 0.000 1.203 262 L HN -0.217 nan 8.230 nan 0.000 0.423 263 L N 4.051 125.240 121.223 -0.056 0.000 2.352 263 L HA 0.569 4.902 4.340 -0.011 0.000 0.269 263 L C -0.387 176.447 176.870 -0.060 0.000 1.034 263 L CA -0.702 54.109 54.840 -0.050 0.000 0.806 263 L CB 1.912 43.947 42.059 -0.039 0.000 1.244 263 L HN 0.461 nan 8.230 nan 0.000 0.447 264 L N 0.966 122.153 121.223 -0.059 0.000 2.313 264 L HA 0.550 4.884 4.340 -0.011 0.000 0.283 264 L C 0.571 177.397 176.870 -0.072 0.000 1.013 264 L CA -0.463 54.350 54.840 -0.046 0.000 0.816 264 L CB 1.565 43.607 42.059 -0.030 0.000 1.236 264 L HN 0.633 nan 8.230 nan 0.000 0.419 265 G N 0.336 109.106 108.800 -0.051 0.000 2.563 265 G HA2 0.238 4.192 3.960 -0.011 0.000 0.283 265 G HA3 0.238 4.192 3.960 -0.011 0.000 0.283 265 G C 0.993 175.854 174.900 -0.065 0.000 1.309 265 G CA 0.240 45.300 45.100 -0.068 0.000 1.022 265 G HN 0.701 nan 8.290 nan 0.000 0.501 266 S N -0.780 114.882 115.700 -0.062 0.000 2.368 266 S HA -0.055 4.408 4.470 -0.011 0.000 0.225 266 S C 2.426 177.004 174.600 -0.036 0.000 1.030 266 S CA 1.658 59.828 58.200 -0.050 0.000 0.999 266 S CB -0.568 62.611 63.200 -0.035 0.000 0.844 266 S HN 1.074 nan 8.310 nan 0.000 0.459 267 A N 0.927 123.731 122.820 -0.028 0.000 2.216 267 A HA 0.437 4.750 4.320 -0.011 0.000 0.214 267 A C 1.842 179.406 177.584 -0.032 0.000 1.160 267 A CA 0.984 53.005 52.037 -0.027 0.000 0.725 267 A CB -1.389 17.600 19.000 -0.019 0.000 0.784 267 A HN 1.726 nan 8.150 nan 0.000 0.472 268 G N -0.460 108.324 108.800 -0.027 0.000 2.131 268 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.223 268 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.223 268 G C -0.089 174.828 174.900 0.028 0.000 0.990 268 G CA 0.252 45.340 45.100 -0.019 0.000 0.671 268 G HN 0.967 nan 8.290 nan 0.000 0.521 269 E N 0.575 120.791 120.200 0.026 0.000 2.283 269 E HA 0.576 4.920 4.350 -0.011 0.000 0.271 269 E C -0.081 176.563 176.600 0.073 0.000 1.031 269 E CA -1.013 55.425 56.400 0.063 0.000 0.868 269 E CB 1.795 31.517 29.700 0.037 0.000 1.094 269 E HN 0.298 nan 8.360 nan 0.000 0.401 270 L N 2.162 123.454 121.223 0.115 0.000 2.416 270 L HA 0.200 4.533 4.340 -0.011 0.000 0.272 270 L C -0.248 176.634 176.870 0.020 0.000 1.161 270 L CA 0.580 55.450 54.840 0.051 0.000 0.845 270 L CB 0.300 42.410 42.059 0.085 0.000 1.119 270 L HN 0.549 nan 8.230 nan 0.000 0.464 271 K N 5.770 126.161 120.400 -0.015 0.000 2.640 271 K HA 0.423 4.736 4.320 -0.011 0.000 0.245 271 K C -1.071 175.514 176.600 -0.026 0.000 0.962 271 K CA -0.365 55.916 56.287 -0.010 0.000 0.896 271 K CB 1.315 33.813 32.500 -0.003 0.000 1.147 271 K HN 0.475 nan 8.250 nan 0.000 0.445 272 I N 3.301 123.850 120.570 -0.036 0.000 2.581 272 I HA 0.046 4.210 4.170 -0.011 0.000 0.285 272 I C 0.626 176.763 176.117 0.033 0.000 1.129 272 I CA 0.153 61.401 61.300 -0.088 0.000 1.397 272 I CB 0.716 38.607 38.000 -0.182 0.000 1.399 272 I HN 0.653 nan 8.210 nan 0.000 0.537 273 A N 5.084 127.905 122.820 0.001 0.000 2.247 273 A HA 0.460 4.774 4.320 -0.011 0.000 0.313 273 A C -0.138 177.536 177.584 0.150 0.000 1.109 273 A CA -0.395 51.713 52.037 0.117 0.000 0.890 273 A CB 0.579 19.615 19.000 0.061 0.000 1.239 273 A HN 0.753 nan 8.150 nan 0.000 0.506 274 D N -2.045 118.523 120.400 0.280 0.000 5.864 274 D HA -0.151 4.483 4.640 -0.011 0.000 0.244 274 D C -1.239 175.195 176.300 0.224 0.000 1.511 274 D CA 0.931 55.071 54.000 0.233 0.000 1.451 274 D CB -0.688 40.176 40.800 0.106 0.000 0.732 274 D HN 0.409 nan 8.370 nan 0.000 0.394 275 F N 1.688 121.706 119.950 0.112 0.000 2.818 275 F HA 0.367 4.887 4.527 -0.012 0.000 0.369 275 F C 1.722 177.509 175.800 -0.021 0.000 1.327 275 F CA 0.007 58.043 58.000 0.060 0.000 1.211 275 F CB 0.897 39.955 39.000 0.097 0.000 1.036 275 F HN 0.379 nan 8.300 nan 0.000 0.510 276 G N -0.033 108.815 108.800 0.080 0.000 2.453 276 G HA2 -0.269 3.684 3.960 -0.011 0.000 0.215 276 G HA3 -0.269 3.684 3.960 -0.011 0.000 0.215 276 G C 0.841 175.706 174.900 -0.058 0.000 1.201 276 G CA 0.503 45.602 45.100 -0.001 0.000 0.784 276 G HN 0.447 nan 8.290 nan 0.000 0.545 277 W N 1.392 122.589 121.300 -0.172 0.000 3.447 277 W HA 0.594 5.247 4.660 -0.011 0.000 0.348 277 W C 1.024 177.451 176.519 -0.154 0.000 1.220 277 W CA -0.720 56.532 57.345 -0.155 0.000 1.809 277 W CB -0.134 29.216 29.460 -0.183 0.000 1.040 277 W HN -0.030 nan 8.180 nan 0.000 0.735 278 S N 0.673 116.399 115.700 0.044 0.000 2.489 278 S HA 0.449 4.912 4.470 -0.011 0.000 0.277 278 S C -0.157 174.516 174.600 0.121 0.000 1.230 278 S CA -0.463 57.799 58.200 0.103 0.000 1.053 278 S CB 0.764 64.146 63.200 0.303 0.000 0.955 278 S HN -0.051 nan 8.310 nan 0.000 0.488 292 T N 1.409 115.973 114.554 0.017 0.000 2.761 292 T HA 0.074 4.417 4.350 -0.011 0.000 0.262 292 T C 1.919 176.588 174.700 -0.052 0.000 0.968 292 T CA 0.160 62.269 62.100 0.016 0.000 1.235 292 T CB -0.610 68.307 68.868 0.081 0.000 0.925 292 T HN 0.403 nan 8.240 nan 0.000 0.545 293 L N 3.643 124.787 121.223 -0.131 0.000 2.362 293 L HA -0.022 4.312 4.340 -0.011 0.000 0.219 293 L C 2.505 179.261 176.870 -0.190 0.000 1.134 293 L CA 0.633 55.341 54.840 -0.220 0.000 0.807 293 L CB -0.284 41.548 42.059 -0.378 0.000 0.927 293 L HN 0.584 nan 8.230 nan 0.000 0.447 294 D N -0.052 120.237 120.400 -0.185 0.000 2.280 294 D HA -0.222 4.412 4.640 -0.011 0.000 0.206 294 D C 1.377 177.386 176.300 -0.485 0.000 0.988 294 D CA 1.706 55.502 54.000 -0.341 0.000 0.886 294 D CB 0.094 40.603 40.800 -0.485 0.000 0.914 294 D HN 0.466 nan 8.370 nan 0.000 0.473 295 Y N -0.584 119.717 120.300 0.001 0.000 2.467 295 Y HA 0.274 4.818 4.550 -0.011 0.000 0.250 295 Y C 0.755 176.694 175.900 0.065 0.000 1.155 295 Y CA -0.280 57.847 58.100 0.046 0.000 1.249 295 Y CB 0.681 39.131 38.460 -0.017 0.000 1.146 295 Y HN -0.222 nan 8.280 nan 0.000 0.524 296 L N 3.954 125.184 121.223 0.011 0.000 2.312 296 L HA 0.358 4.692 4.340 -0.011 0.000 0.281 296 L C -2.294 174.280 176.870 -0.494 0.000 1.070 296 L CA -2.048 52.674 54.840 -0.196 0.000 0.805 296 L CB 1.249 43.147 42.059 -0.269 0.000 1.174 296 L HN -0.164 nan 8.230 nan 0.000 0.434 297 P HA 0.235 nan 4.420 nan 0.000 0.279 297 P C -2.424 174.189 177.300 -1.144 0.000 1.252 297 P CA -1.828 60.297 63.100 -1.624 0.000 0.811 297 P CB 0.748 31.794 31.700 -1.089 0.000 1.035 298 P HA -0.229 nan 4.420 nan 0.000 0.216 298 P C 1.612 178.540 177.300 -0.619 0.000 1.154 298 P CA 1.837 64.385 63.100 -0.920 0.000 0.865 298 P CB -0.155 30.872 31.700 -1.121 0.000 0.789 299 E N -0.503 119.363 120.200 -0.556 0.000 2.077 299 E HA -0.175 4.168 4.350 -0.011 0.000 0.193 299 E C 1.976 178.439 176.600 -0.227 0.000 0.989 299 E CA 1.295 57.514 56.400 -0.302 0.000 0.800 299 E CB -1.307 28.270 29.700 -0.205 0.000 0.746 299 E HN 0.248 nan 8.360 nan 0.000 0.452 300 M N 0.285 119.704 119.600 -0.302 0.000 2.159 300 M HA -0.052 4.422 4.480 -0.011 0.000 0.263 300 M C 2.514 178.691 176.300 -0.206 0.000 1.063 300 M CA 1.135 56.284 55.300 -0.252 0.000 1.110 300 M CB -0.221 32.163 32.600 -0.359 0.000 1.374 300 M HN 0.124 nan 8.290 nan 0.000 0.411 301 I N -0.132 120.250 120.570 -0.314 0.000 2.333 301 I HA -0.212 3.952 4.170 -0.011 0.000 0.246 301 I C 1.464 177.469 176.117 -0.187 0.000 1.106 301 I CA 1.120 62.227 61.300 -0.322 0.000 1.411 301 I CB 0.115 37.758 38.000 -0.595 0.000 1.082 301 I HN 0.255 nan 8.210 nan 0.000 0.420 302 E N 0.974 121.057 120.200 -0.196 0.000 2.512 302 E HA 0.076 4.420 4.350 -0.011 0.000 0.195 302 E C 0.627 177.241 176.600 0.023 0.000 1.083 302 E CA 0.369 56.758 56.400 -0.020 0.000 0.873 302 E CB -0.099 29.575 29.700 -0.044 0.000 0.897 302 E HN 0.549 nan 8.360 nan 0.000 0.514 303 G N 2.325 111.127 108.800 0.003 0.000 2.331 303 G HA2 -0.302 3.652 3.960 -0.011 0.000 0.254 303 G HA3 -0.302 3.652 3.960 -0.011 0.000 0.254 303 G C -0.232 174.686 174.900 0.030 0.000 0.879 303 G CA 0.399 45.518 45.100 0.032 0.000 1.287 303 G HN 0.143 nan 8.290 nan 0.000 0.383 304 R N 0.686 121.205 120.500 0.033 0.000 3.041 304 R HA 0.668 5.002 4.340 -0.011 0.000 0.254 304 R C 0.114 176.437 176.300 0.038 0.000 1.244 304 R CA -1.389 54.724 56.100 0.023 0.000 1.023 304 R CB 0.552 30.849 30.300 -0.005 0.000 1.332 304 R HN 0.412 nan 8.270 nan 0.000 0.463 305 M N 3.298 122.898 119.600 0.000 0.000 2.307 305 M HA 0.056 4.530 4.480 -0.011 0.000 0.346 305 M C -0.674 175.626 176.300 -0.001 0.000 1.552 305 M CA 0.603 55.881 55.300 -0.037 0.000 1.116 305 M CB 0.028 32.606 32.600 -0.035 0.000 1.889 305 M HN 0.434 nan 8.290 nan 0.000 0.460 306 H N 3.791 122.835 119.070 -0.044 0.000 2.589 306 H HA 0.622 5.172 4.556 -0.011 0.000 0.351 306 H C -1.817 173.488 175.328 -0.039 0.000 1.074 306 H CA -0.983 55.033 56.048 -0.053 0.000 1.203 306 H CB 1.214 30.936 29.762 -0.065 0.000 1.558 306 H HN 0.748 nan 8.280 nan 0.000 0.522 310 V N 0.156 120.102 119.914 0.053 0.000 2.255 310 V HA -0.210 3.904 4.120 -0.011 0.000 0.247 310 V C 1.652 177.834 176.094 0.147 0.000 1.051 310 V CA 2.213 64.543 62.300 0.049 0.000 1.018 310 V CB -0.483 31.326 31.823 -0.023 0.000 0.641 310 V HN 0.025 nan 8.190 nan 0.000 0.445 311 D N 0.348 120.849 120.400 0.168 0.000 2.221 311 D HA -0.093 4.541 4.640 -0.011 0.000 0.204 311 D C 2.005 178.422 176.300 0.196 0.000 0.982 311 D CA 1.527 55.655 54.000 0.212 0.000 0.857 311 D CB -0.126 40.873 40.800 0.332 0.000 0.934 311 D HN 0.480 nan 8.370 nan 0.000 0.475 312 L N -0.033 121.309 121.223 0.198 0.000 2.179 312 L HA -0.051 4.282 4.340 -0.011 0.000 0.208 312 L C 2.278 179.240 176.870 0.154 0.000 1.096 312 L CA 0.594 55.530 54.840 0.159 0.000 0.779 312 L CB -0.262 41.883 42.059 0.144 0.000 0.922 312 L HN 0.208 nan 8.230 nan 0.000 0.443 313 W N 0.402 121.706 121.300 0.007 0.000 2.358 313 W HA -0.187 4.467 4.660 -0.011 0.000 0.303 313 W C 2.182 178.692 176.519 -0.015 0.000 1.208 313 W CA 1.733 59.069 57.345 -0.015 0.000 1.274 313 W CB -0.233 29.203 29.460 -0.040 0.000 1.138 313 W HN 0.157 nan 8.180 nan 0.000 0.515 314 S N 1.266 117.128 115.700 0.271 0.000 2.402 314 S HA -0.188 4.276 4.470 -0.011 0.000 0.229 314 S C 1.670 176.280 174.600 0.017 0.000 1.021 314 S CA 1.229 59.541 58.200 0.186 0.000 0.974 314 S CB -0.676 62.636 63.200 0.187 0.000 0.800 314 S HN 0.201 nan 8.310 nan 0.000 0.484 315 L N 2.278 123.501 121.223 0.000 0.000 2.109 315 L HA 0.171 4.505 4.340 -0.011 0.000 0.207 315 L C 2.200 178.994 176.870 -0.127 0.000 1.086 315 L CA 1.540 56.353 54.840 -0.045 0.000 0.760 315 L CB -1.395 40.671 42.059 0.012 0.000 0.910 315 L HN 0.287 nan 8.230 nan 0.000 0.437 316 G N -0.985 107.710 108.800 -0.174 0.000 2.433 316 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.216 316 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.216 316 G C 1.544 176.229 174.900 -0.358 0.000 1.186 316 G CA 1.114 46.038 45.100 -0.294 0.000 0.779 316 G HN 0.278 nan 8.290 nan 0.000 0.543 317 V N 1.152 120.826 119.914 -0.400 0.000 2.231 317 V HA -0.174 3.940 4.120 -0.011 0.000 0.248 317 V C 2.871 178.829 176.094 -0.228 0.000 1.054 317 V CA 1.425 63.509 62.300 -0.359 0.000 1.015 317 V CB -0.581 31.134 31.823 -0.182 0.000 0.638 317 V HN 0.230 nan 8.190 nan 0.000 0.444 318 L N -0.291 120.814 121.223 -0.197 0.000 2.051 318 L HA -0.294 4.040 4.340 -0.011 0.000 0.214 318 L C 2.716 179.161 176.870 -0.708 0.000 1.076 318 L CA 2.678 57.257 54.840 -0.436 0.000 0.758 318 L CB -1.446 40.337 42.059 -0.460 0.000 0.890 318 L HN 0.666 nan 8.230 nan 0.000 0.433 319 C N -1.131 117.925 119.300 -0.406 0.000 2.425 319 C HA -0.238 4.215 4.460 -0.011 0.000 0.277 319 C C 2.887 177.811 174.990 -0.111 0.000 1.280 319 C CA 0.564 59.442 59.018 -0.232 0.000 1.744 319 C CB -0.910 26.758 27.740 -0.120 0.000 1.989 319 C HN 0.597 nan 8.230 nan 0.000 0.491 320 Y N 1.429 121.564 120.300 -0.275 0.000 2.263 320 Y HA -0.010 4.534 4.550 -0.011 0.000 0.292 320 Y C 2.391 178.207 175.900 -0.140 0.000 1.130 320 Y CA 2.204 60.170 58.100 -0.223 0.000 1.179 320 Y CB -0.652 37.565 38.460 -0.404 0.000 0.998 320 Y HN 0.461 nan 8.280 nan 0.000 0.532 321 E N -0.730 119.516 120.200 0.077 0.000 2.106 321 E HA -0.166 4.178 4.350 -0.011 0.000 0.192 321 E C 1.801 178.475 176.600 0.123 0.000 0.984 321 E CA 1.093 57.545 56.400 0.087 0.000 0.806 321 E CB -0.211 29.525 29.700 0.059 0.000 0.750 321 E HN 0.425 nan 8.360 nan 0.000 0.458 322 F N 0.587 120.539 119.950 0.003 0.000 2.186 322 F HA -0.096 4.424 4.527 -0.011 0.000 0.299 322 F C 2.116 177.915 175.800 -0.001 0.000 1.090 322 F CA 0.786 58.778 58.000 -0.013 0.000 1.307 322 F CB -0.666 38.513 39.000 0.298 0.000 1.019 322 F HN 0.083 nan 8.300 nan 0.000 0.489 323 L N -1.234 120.126 121.223 0.228 0.000 2.127 323 L HA -0.087 4.247 4.340 -0.011 0.000 0.203 323 L C 2.123 179.096 176.870 0.171 0.000 1.080 323 L CA 0.697 55.652 54.840 0.192 0.000 0.768 323 L CB -0.423 41.710 42.059 0.122 0.000 0.924 323 L HN -0.099 nan 8.230 nan 0.000 0.444 324 V N -1.075 118.833 119.914 -0.010 0.000 3.125 324 V HA 0.217 4.330 4.120 -0.011 0.000 0.249 324 V C 1.569 177.704 176.094 0.068 0.000 1.113 324 V CA 1.088 63.399 62.300 0.019 0.000 1.106 324 V CB 0.332 31.926 31.823 -0.381 0.000 0.768 324 V HN 0.658 nan 8.190 nan 0.000 0.468 325 G N 1.231 110.037 108.800 0.009 0.000 2.176 325 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.232 325 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.232 325 G C 0.182 175.078 174.900 -0.006 0.000 0.986 325 G CA 0.349 45.431 45.100 -0.029 0.000 0.643 325 G HN 0.711 nan 8.290 nan 0.000 0.522 326 K N -0.821 119.606 120.400 0.045 0.000 2.556 326 K HA 0.688 5.002 4.320 -0.011 0.000 0.274 326 K C -3.571 173.083 176.600 0.090 0.000 0.966 326 K CA -2.068 54.251 56.287 0.053 0.000 0.865 326 K CB 2.548 35.071 32.500 0.038 0.000 1.444 326 K HN -0.014 nan 8.250 nan 0.000 0.433 327 P HA 0.189 nan 4.420 nan 0.000 0.276 327 P C -2.117 174.975 177.300 -0.346 0.000 1.244 327 P CA -1.574 61.433 63.100 -0.155 0.000 0.801 327 P CB 0.340 31.868 31.700 -0.287 0.000 1.006 328 P HA 0.005 nan 4.420 nan 0.000 0.233 328 P C 0.121 176.798 177.300 -1.037 0.000 1.167 328 P CA 1.167 63.350 63.100 -1.528 0.000 0.770 328 P CB -0.060 30.114 31.700 -2.545 0.000 0.837 329 F N -0.245 119.485 119.950 -0.368 0.000 2.668 329 F HA 0.320 4.841 4.527 -0.011 0.000 0.301 329 F C 0.976 176.674 175.800 -0.171 0.000 1.106 329 F CA -1.416 56.449 58.000 -0.224 0.000 1.289 329 F CB -0.363 38.524 39.000 -0.188 0.000 1.006 329 F HN -0.144 nan 8.300 nan 0.000 0.535 330 E N 1.624 121.795 120.200 -0.047 0.000 2.417 330 E HA 0.421 4.765 4.350 -0.011 0.000 0.261 330 E C -0.028 176.572 176.600 0.000 0.000 1.000 330 E CA -0.051 56.332 56.400 -0.029 0.000 0.919 330 E CB 0.642 30.321 29.700 -0.035 0.000 0.955 330 E HN 0.330 nan 8.360 nan 0.000 0.455 331 A N 4.182 127.005 122.820 0.006 0.000 2.470 331 A HA 0.393 4.706 4.320 -0.011 0.000 0.271 331 A C 0.223 177.820 177.584 0.022 0.000 1.269 331 A CA -0.657 51.389 52.037 0.016 0.000 0.828 331 A CB 1.166 20.177 19.000 0.019 0.000 1.374 331 A HN 0.753 nan 8.150 nan 0.000 0.454 332 N N -0.670 118.047 118.700 0.028 0.000 2.322 332 N HA 0.085 4.819 4.740 -0.011 0.000 0.181 332 N C -0.082 175.456 175.510 0.047 0.000 1.088 332 N CA 1.305 54.376 53.050 0.034 0.000 0.885 332 N CB 0.689 39.194 38.487 0.029 0.000 1.013 332 N HN 0.845 nan 8.380 nan 0.000 0.472 333 T N -3.556 111.031 114.554 0.054 0.000 2.896 333 T HA 0.231 4.575 4.350 -0.011 0.000 0.297 333 T C 0.659 175.429 174.700 0.117 0.000 1.108 333 T CA -0.771 61.381 62.100 0.086 0.000 1.004 333 T CB 1.691 70.606 68.868 0.078 0.000 1.159 333 T HN 0.039 nan 8.240 nan 0.000 0.499 334 Y N 1.436 121.749 120.300 0.022 0.000 2.181 334 Y HA -0.149 4.394 4.550 -0.010 0.000 0.288 334 Y C 2.552 178.483 175.900 0.052 0.000 1.146 334 Y CA 1.773 59.892 58.100 0.032 0.000 1.164 334 Y CB -0.144 38.331 38.460 0.024 0.000 0.982 334 Y HN 0.709 nan 8.280 nan 0.000 0.515 335 Q N 0.135 120.105 119.800 0.284 0.000 2.123 335 Q HA -0.079 4.255 4.340 -0.011 0.000 0.199 335 Q C 2.465 178.525 176.000 0.098 0.000 0.966 335 Q CA 2.152 58.065 55.803 0.183 0.000 0.845 335 Q CB -0.433 28.367 28.738 0.104 0.000 0.907 335 Q HN 0.697 nan 8.270 nan 0.000 0.439 336 E N 0.246 120.490 120.200 0.072 0.000 2.046 336 E HA -0.128 4.215 4.350 -0.011 0.000 0.190 336 E C 2.069 178.690 176.600 0.035 0.000 0.982 336 E CA 1.565 57.994 56.400 0.049 0.000 0.800 336 E CB -1.314 28.410 29.700 0.039 0.000 0.756 336 E HN 0.391 nan 8.360 nan 0.000 0.449 337 T N -0.320 114.237 114.554 0.005 0.000 2.665 337 T HA -0.201 4.142 4.350 -0.011 0.000 0.268 337 T C 1.794 176.437 174.700 -0.096 0.000 1.035 337 T CA 1.480 63.550 62.100 -0.050 0.000 1.151 337 T CB -0.604 68.197 68.868 -0.112 0.000 0.862 337 T HN 0.563 nan 8.240 nan 0.000 0.438 338 Y N 1.858 122.023 120.300 -0.225 0.000 2.102 338 Y HA -0.270 4.274 4.550 -0.011 0.000 0.280 338 Y C 2.457 178.262 175.900 -0.157 0.000 1.178 338 Y CA 1.700 59.665 58.100 -0.226 0.000 1.146 338 Y CB -0.076 38.282 38.460 -0.170 0.000 0.968 338 Y HN 0.101 nan 8.280 nan 0.000 0.504 339 K N -0.287 120.221 120.400 0.180 0.000 2.002 339 K HA -0.186 4.128 4.320 -0.011 0.000 0.209 339 K C 2.223 178.821 176.600 -0.003 0.000 1.048 339 K CA 1.606 57.957 56.287 0.107 0.000 0.930 339 K CB -0.253 32.297 32.500 0.083 0.000 0.714 339 K HN 0.306 nan 8.250 nan 0.000 0.438 340 R N 0.556 121.049 120.500 -0.011 0.000 2.117 340 R HA -0.131 4.202 4.340 -0.011 0.000 0.243 340 R C 2.286 178.509 176.300 -0.127 0.000 1.143 340 R CA 1.318 57.424 56.100 0.010 0.000 0.968 340 R CB -0.302 30.053 30.300 0.093 0.000 0.863 340 R HN 0.252 nan 8.270 nan 0.000 0.444 341 I N -0.650 119.700 120.570 -0.367 0.000 2.277 341 I HA -0.199 3.964 4.170 -0.011 0.000 0.243 341 I C 2.387 178.247 176.117 -0.429 0.000 1.094 341 I CA 0.803 61.658 61.300 -0.742 0.000 1.393 341 I CB -0.203 37.359 38.000 -0.730 0.000 1.078 341 I HN 0.063 nan 8.210 nan 0.000 0.417 342 S N 0.489 115.990 115.700 -0.331 0.000 2.402 342 S HA -0.161 4.303 4.470 -0.011 0.000 0.233 342 S C 1.803 176.411 174.600 0.013 0.000 1.030 342 S CA 1.514 59.610 58.200 -0.173 0.000 1.003 342 S CB -0.180 62.955 63.200 -0.109 0.000 0.813 342 S HN 0.342 nan 8.310 nan 0.000 0.477 343 R N -0.113 120.385 120.500 -0.003 0.000 2.393 343 R HA 0.281 4.615 4.340 -0.011 0.000 0.244 343 R C 0.296 176.650 176.300 0.090 0.000 0.920 343 R CA 0.038 56.161 56.100 0.038 0.000 1.076 343 R CB 0.507 30.816 30.300 0.014 0.000 1.119 343 R HN 0.130 nan 8.270 nan 0.000 0.524 344 V N 2.327 122.325 119.914 0.140 0.000 5.175 344 V HA -0.275 3.839 4.120 -0.011 0.000 0.279 344 V C -0.329 175.949 176.094 0.306 0.000 0.571 344 V CA 1.427 63.935 62.300 0.347 0.000 0.694 344 V CB -1.806 30.256 31.823 0.397 0.000 0.525 344 V HN 0.462 nan 8.190 nan 0.000 1.093 345 E N 1.190 121.550 120.200 0.265 0.000 2.003 345 E HA 0.531 4.875 4.350 -0.011 0.000 0.279 345 E C -0.231 176.461 176.600 0.153 0.000 1.132 345 E CA -0.149 56.311 56.400 0.100 0.000 0.888 345 E CB 0.489 30.223 29.700 0.057 0.000 1.056 345 E HN 0.650 nan 8.360 nan 0.000 0.399 346 F N -0.076 119.797 119.950 -0.129 0.000 2.619 346 F HA 0.677 5.198 4.527 -0.011 0.000 0.308 346 F C -0.678 174.866 175.800 -0.426 0.000 1.097 346 F CA -0.978 56.767 58.000 -0.424 0.000 0.953 346 F CB 1.479 39.963 39.000 -0.859 0.000 1.287 346 F HN 0.147 nan 8.300 nan 0.000 0.446 347 T N -0.804 113.634 114.554 -0.194 0.000 2.864 347 T HA 0.719 5.062 4.350 -0.011 0.000 0.299 347 T C -1.586 173.015 174.700 -0.165 0.000 1.166 347 T CA -0.789 61.179 62.100 -0.220 0.000 1.007 347 T CB 1.671 70.470 68.868 -0.115 0.000 1.219 347 T HN 0.576 nan 8.240 nan 0.000 0.506 348 F N 1.957 121.950 119.950 0.071 0.000 2.426 348 F HA 0.534 5.055 4.527 -0.011 0.000 0.348 348 F C -2.036 173.653 175.800 -0.185 0.000 1.124 348 F CA -2.070 55.901 58.000 -0.048 0.000 1.008 348 F CB 1.721 40.680 39.000 -0.068 0.000 1.139 348 F HN 0.417 nan 8.300 nan 0.000 0.452 349 P HA 0.106 nan 4.420 nan 0.000 0.272 349 P C 0.189 177.260 177.300 -0.382 0.000 1.223 349 P CA -0.206 62.706 63.100 -0.312 0.000 0.784 349 P CB 0.882 32.258 31.700 -0.539 0.000 0.923 350 D N 1.022 121.304 120.400 -0.196 0.000 2.170 350 D HA -0.210 4.423 4.640 -0.011 0.000 0.193 350 D C 1.474 177.721 176.300 -0.089 0.000 1.004 350 D CA 1.566 55.511 54.000 -0.092 0.000 0.860 350 D CB -0.620 40.181 40.800 0.001 0.000 0.931 350 D HN 0.613 nan 8.370 nan 0.000 0.448 351 F N -0.146 119.805 119.950 0.003 0.000 2.641 351 F HA 0.095 4.615 4.527 -0.011 0.000 0.298 351 F C 0.637 176.428 175.800 -0.015 0.000 1.146 351 F CA -0.200 57.798 58.000 -0.003 0.000 1.464 351 F CB -0.415 38.586 39.000 0.000 0.000 1.101 351 F HN -0.330 nan 8.300 nan 0.000 0.585 352 V N 3.272 123.028 119.914 -0.262 0.000 2.439 352 V HA 0.085 4.198 4.120 -0.011 0.000 0.271 352 V C 0.909 176.918 176.094 -0.142 0.000 1.040 352 V CA -0.259 61.934 62.300 -0.178 0.000 1.002 352 V CB 0.257 31.876 31.823 -0.340 0.000 1.000 352 V HN 0.500 nan 8.190 nan 0.000 0.477 353 T N 1.446 115.979 114.554 -0.036 0.000 2.802 353 T HA 0.095 4.438 4.350 -0.011 0.000 0.305 353 T C 1.052 175.648 174.700 -0.174 0.000 1.053 353 T CA -0.085 61.999 62.100 -0.026 0.000 1.058 353 T CB 0.974 69.921 68.868 0.132 0.000 0.988 353 T HN 0.643 nan 8.240 nan 0.000 0.539 354 E N 1.359 121.493 120.200 -0.110 0.000 2.110 354 E HA 0.033 4.377 4.350 -0.011 0.000 0.193 354 E C 2.288 178.779 176.600 -0.182 0.000 0.988 354 E CA 1.698 58.008 56.400 -0.151 0.000 0.804 354 E CB -0.991 28.674 29.700 -0.059 0.000 0.745 354 E HN 0.898 nan 8.360 nan 0.000 0.458 355 G N -0.224 108.515 108.800 -0.102 0.000 2.448 355 G HA2 -0.138 3.816 3.960 -0.011 0.000 0.218 355 G HA3 -0.138 3.816 3.960 -0.011 0.000 0.218 355 G C 1.583 176.150 174.900 -0.556 0.000 1.135 355 G CA 0.711 45.779 45.100 -0.055 0.000 0.784 355 G HN 0.400 nan 8.290 nan 0.000 0.543 356 A N 1.166 123.409 122.820 -0.962 0.000 1.872 356 A HA 0.078 4.392 4.320 -0.011 0.000 0.214 356 A C 2.426 179.527 177.584 -0.804 0.000 1.187 356 A CA 1.310 52.554 52.037 -1.322 0.000 0.614 356 A CB -0.346 18.060 19.000 -0.990 0.000 0.826 356 A HN 0.306 nan 8.150 nan 0.000 0.442 357 R N -0.230 119.808 120.500 -0.770 0.000 2.097 357 R HA -0.233 4.101 4.340 -0.011 0.000 0.236 357 R C 2.005 178.065 176.300 -0.400 0.000 1.135 357 R CA 1.917 57.451 56.100 -0.943 0.000 0.934 357 R CB -0.886 28.783 30.300 -1.051 0.000 0.846 357 R HN 0.679 nan 8.270 nan 0.000 0.431 358 D N 0.501 120.724 120.400 -0.294 0.000 2.177 358 D HA -0.224 4.410 4.640 -0.011 0.000 0.189 358 D C 1.837 178.069 176.300 -0.113 0.000 1.002 358 D CA 1.599 55.540 54.000 -0.100 0.000 0.845 358 D CB -0.081 40.739 40.800 0.033 0.000 0.960 358 D HN 0.062 nan 8.370 nan 0.000 0.447 359 L N 0.330 121.358 121.223 -0.325 0.000 2.046 359 L HA -0.061 4.272 4.340 -0.011 0.000 0.208 359 L C 2.024 178.738 176.870 -0.259 0.000 1.077 359 L CA 1.537 56.107 54.840 -0.450 0.000 0.747 359 L CB -0.712 40.851 42.059 -0.827 0.000 0.896 359 L HN 0.308 nan 8.230 nan 0.000 0.432 360 I N -1.036 119.382 120.570 -0.253 0.000 2.252 360 I HA -0.242 3.922 4.170 -0.011 0.000 0.245 360 I C 2.358 178.422 176.117 -0.087 0.000 1.102 360 I CA 1.251 62.446 61.300 -0.174 0.000 1.385 360 I CB -0.413 37.552 38.000 -0.057 0.000 1.064 360 I HN 0.183 nan 8.210 nan 0.000 0.414 361 S N 0.559 116.308 115.700 0.083 0.000 2.370 361 S HA -0.191 4.272 4.470 -0.011 0.000 0.226 361 S C 2.057 176.728 174.600 0.119 0.000 1.033 361 S CA 1.336 59.673 58.200 0.229 0.000 1.011 361 S CB -0.331 63.018 63.200 0.248 0.000 0.852 361 S HN 0.361 nan 8.310 nan 0.000 0.457 362 R N 0.536 121.068 120.500 0.054 0.000 2.148 362 R HA 0.120 4.454 4.340 -0.011 0.000 0.227 362 R C 2.043 178.369 176.300 0.044 0.000 1.103 362 R CA 0.797 56.934 56.100 0.061 0.000 0.983 362 R CB -0.274 30.065 30.300 0.065 0.000 0.874 362 R HN 0.344 nan 8.270 nan 0.000 0.451 363 L N -0.154 121.056 121.223 -0.022 0.000 2.209 363 L HA 0.008 4.341 4.340 -0.011 0.000 0.207 363 L C 1.210 178.030 176.870 -0.083 0.000 1.094 363 L CA 0.614 55.423 54.840 -0.051 0.000 0.790 363 L CB 0.149 42.135 42.059 -0.122 0.000 0.932 363 L HN 0.153 nan 8.230 nan 0.000 0.447 364 L N 0.420 121.539 121.223 -0.173 0.000 2.928 364 L HA 0.111 4.445 4.340 -0.011 0.000 0.236 364 L C 0.227 177.170 176.870 0.122 0.000 1.290 364 L CA -0.117 54.509 54.840 -0.357 0.000 1.099 364 L CB -0.217 41.474 42.059 -0.614 0.000 1.437 364 L HN 0.028 nan 8.230 nan 0.000 0.493 365 K N -0.118 120.423 120.400 0.235 0.000 2.298 365 K HA 0.011 4.325 4.320 -0.011 0.000 0.280 365 K C 1.028 177.873 176.600 0.408 0.000 1.032 365 K CA -0.248 56.216 56.287 0.295 0.000 0.958 365 K CB 1.101 33.720 32.500 0.199 0.000 0.978 365 K HN 0.136 nan 8.250 nan 0.000 0.472 366 H N 2.549 121.783 119.070 0.273 0.000 2.387 366 H HA -0.108 4.441 4.556 -0.011 0.000 0.299 366 H C -0.013 175.360 175.328 0.076 0.000 1.090 366 H CA 1.172 57.323 56.048 0.171 0.000 1.332 366 H CB 0.541 30.354 29.762 0.085 0.000 1.386 366 H HN 0.510 nan 8.280 nan 0.000 0.516 367 N N 1.119 119.971 118.700 0.253 0.000 2.411 367 N HA 0.005 4.738 4.740 -0.011 0.000 0.259 367 N C -1.924 173.649 175.510 0.104 0.000 1.103 367 N CA -1.533 51.614 53.050 0.163 0.000 0.954 367 N CB 1.592 40.161 38.487 0.138 0.000 1.085 367 N HN 0.108 nan 8.380 nan 0.000 0.485 368 P HA -0.090 nan 4.420 nan 0.000 0.216 368 P C 0.999 178.335 177.300 0.060 0.000 1.150 368 P CA 1.189 64.316 63.100 0.045 0.000 0.843 368 P CB 0.327 32.033 31.700 0.009 0.000 0.787 369 S N -0.791 114.942 115.700 0.055 0.000 2.447 369 S HA -0.130 4.333 4.470 -0.011 0.000 0.233 369 S C 1.654 176.291 174.600 0.061 0.000 1.006 369 S CA 0.994 59.224 58.200 0.050 0.000 0.957 369 S CB -0.646 62.579 63.200 0.042 0.000 0.773 369 S HN 0.393 nan 8.310 nan 0.000 0.507 370 Q N 0.245 120.091 119.800 0.077 0.000 2.425 370 Q HA 0.154 4.488 4.340 -0.011 0.000 0.204 370 Q C 0.188 176.241 176.000 0.089 0.000 0.933 370 Q CA 0.129 55.981 55.803 0.081 0.000 0.939 370 Q CB 0.235 29.027 28.738 0.091 0.000 1.044 370 Q HN 0.375 nan 8.270 nan 0.000 0.513 371 R N 1.863 122.421 120.500 0.096 0.000 2.438 371 R HA 0.162 4.495 4.340 -0.011 0.000 0.287 371 R C -2.307 174.045 176.300 0.086 0.000 1.077 371 R CA -1.731 54.429 56.100 0.100 0.000 1.034 371 R CB 0.030 30.401 30.300 0.119 0.000 0.993 371 R HN -0.046 nan 8.270 nan 0.000 0.459 372 P HA -0.081 nan 4.420 nan 0.000 0.271 372 P C -0.260 177.094 177.300 0.089 0.000 1.233 372 P CA 0.357 63.510 63.100 0.088 0.000 0.795 372 P CB 0.551 32.309 31.700 0.096 0.000 0.936 373 M N 0.826 120.480 119.600 0.090 0.000 2.444 373 M HA 0.187 4.661 4.480 -0.011 0.000 0.319 373 M C 1.662 178.029 176.300 0.111 0.000 1.183 373 M CA -0.543 54.815 55.300 0.097 0.000 1.032 373 M CB 0.625 33.275 32.600 0.085 0.000 1.569 373 M HN 0.282 nan 8.290 nan 0.000 0.468 374 L N 0.636 121.937 121.223 0.130 0.000 2.129 374 L HA -0.235 4.099 4.340 -0.011 0.000 0.212 374 L C 2.412 179.352 176.870 0.116 0.000 1.087 374 L CA 1.445 56.363 54.840 0.131 0.000 0.757 374 L CB -0.602 41.545 42.059 0.147 0.000 0.896 374 L HN 0.728 nan 8.230 nan 0.000 0.434 375 R N 0.215 120.779 120.500 0.108 0.000 2.083 375 R HA -0.206 4.128 4.340 -0.011 0.000 0.237 375 R C 2.195 178.555 176.300 0.100 0.000 1.137 375 R CA 1.760 57.918 56.100 0.096 0.000 0.951 375 R CB -0.081 30.268 30.300 0.083 0.000 0.851 375 R HN 0.394 nan 8.270 nan 0.000 0.434 376 E N -0.726 119.536 120.200 0.104 0.000 2.150 376 E HA -0.137 4.207 4.350 -0.011 0.000 0.193 376 E C 1.872 178.566 176.600 0.156 0.000 0.985 376 E CA 1.175 57.643 56.400 0.115 0.000 0.814 376 E CB 0.225 29.991 29.700 0.108 0.000 0.752 376 E HN 0.157 nan 8.360 nan 0.000 0.466 377 V N 1.107 121.109 119.914 0.146 0.000 2.307 377 V HA -0.221 3.893 4.120 -0.011 0.000 0.245 377 V C 2.164 178.364 176.094 0.176 0.000 1.045 377 V CA 1.045 63.440 62.300 0.158 0.000 1.024 377 V CB -0.330 31.564 31.823 0.118 0.000 0.651 377 V HN 0.285 nan 8.190 nan 0.000 0.449 378 L N 0.154 121.461 121.223 0.141 0.000 2.083 378 L HA -0.142 4.191 4.340 -0.011 0.000 0.209 378 L C 2.381 179.327 176.870 0.126 0.000 1.083 378 L CA 1.845 56.759 54.840 0.124 0.000 0.752 378 L CB -1.335 40.785 42.059 0.101 0.000 0.899 378 L HN 0.467 nan 8.230 nan 0.000 0.433 379 E N -1.932 118.344 120.200 0.125 0.000 2.482 379 E HA -0.096 4.248 4.350 -0.011 0.000 0.196 379 E C 0.621 177.294 176.600 0.121 0.000 1.047 379 E CA -0.217 56.244 56.400 0.101 0.000 0.869 379 E CB 0.015 29.760 29.700 0.076 0.000 0.836 379 E HN 0.389 nan 8.360 nan 0.000 0.520 380 H N 1.481 120.608 119.070 0.095 0.000 2.871 380 H HA -0.013 4.537 4.556 -0.011 0.000 0.355 380 H C -1.586 173.816 175.328 0.123 0.000 1.092 380 H CA -1.136 54.981 56.048 0.116 0.000 1.420 380 H CB 1.238 31.093 29.762 0.154 0.000 1.400 380 H HN -0.064 nan 8.280 nan 0.000 0.604 381 P HA -0.119 nan 4.420 nan 0.000 0.225 381 P C 1.456 178.893 177.300 0.228 0.000 1.156 381 P CA 0.982 64.101 63.100 0.033 0.000 0.787 381 P CB -0.096 31.553 31.700 -0.085 0.000 0.802 382 W N 0.256 121.752 121.300 0.326 0.000 2.640 382 W HA 0.041 4.695 4.660 -0.011 0.000 0.268 382 W C 1.757 178.362 176.519 0.142 0.000 1.263 382 W CA 0.306 57.782 57.345 0.217 0.000 1.344 382 W CB -0.217 29.370 29.460 0.212 0.000 1.093 382 W HN -0.327 nan 8.180 nan 0.000 0.603 383 I N 1.343 122.143 120.570 0.383 0.000 2.094 383 I HA -0.283 3.881 4.170 -0.011 0.000 0.234 383 I C 2.739 178.823 176.117 -0.054 0.000 1.063 383 I CA 2.400 63.765 61.300 0.108 0.000 1.328 383 I CB -1.738 36.404 38.000 0.236 0.000 1.058 383 I HN 0.128 nan 8.210 nan 0.000 0.400 384 T N 0.171 114.746 114.554 0.035 0.000 2.737 384 T HA -0.157 4.187 4.350 -0.011 0.000 0.269 384 T C 1.976 176.640 174.700 -0.060 0.000 1.040 384 T CA 1.417 63.514 62.100 -0.005 0.000 1.142 384 T CB -0.731 68.152 68.868 0.024 0.000 0.861 384 T HN 0.314 nan 8.240 nan 0.000 0.456 385 A N 1.990 124.765 122.820 -0.075 0.000 1.972 385 A HA -0.062 4.251 4.320 -0.011 0.000 0.219 385 A C 2.374 179.843 177.584 -0.191 0.000 1.169 385 A CA 1.527 53.496 52.037 -0.113 0.000 0.635 385 A CB -0.413 18.528 19.000 -0.097 0.000 0.810 385 A HN 0.595 nan 8.150 nan 0.000 0.446 386 N N -1.501 117.020 118.700 -0.297 0.000 2.257 386 N HA 0.039 4.773 4.740 -0.011 0.000 0.200 386 N C 0.143 175.481 175.510 -0.287 0.000 1.163 386 N CA 0.288 53.111 53.050 -0.379 0.000 0.891 386 N CB 0.473 38.520 38.487 -0.734 0.000 1.067 386 N HN 0.236 nan 8.380 nan 0.000 0.497 387 S N 1.113 116.682 115.700 -0.218 0.000 3.065 387 S HA 0.159 4.622 4.470 -0.011 0.000 0.311 387 S C 1.260 175.790 174.600 -0.118 0.000 1.204 387 S CA -0.249 57.861 58.200 -0.150 0.000 1.040 387 S CB -0.151 63.001 63.200 -0.081 0.000 1.436 387 S HN 0.076 nan 8.310 nan 0.000 0.532 388 S N 3.632 119.249 115.700 -0.138 0.000 2.399 388 S HA -0.166 4.297 4.470 -0.011 0.000 0.235 388 S C 1.513 176.063 174.600 -0.084 0.000 1.063 388 S CA 1.575 59.706 58.200 -0.114 0.000 1.070 388 S CB -0.229 62.892 63.200 -0.132 0.000 0.904 388 S HN 0.703 nan 8.310 nan 0.000 0.456 389 K N 0.231 120.583 120.400 -0.080 0.000 3.015 389 K HA 0.508 4.822 4.320 -0.011 0.000 0.340 389 K C 0.552 177.135 176.600 -0.028 0.000 1.002 389 K CA 1.059 57.317 56.287 -0.049 0.000 1.190 389 K CB -0.388 32.088 32.500 -0.039 0.000 1.241 389 K HN 0.481 nan 8.250 nan 0.000 0.507 390 H N 0.000 119.066 119.070 -0.007 0.000 2.539 390 H HA 0.000 4.550 4.556 -0.011 0.000 0.296 390 H CA 0.000 nan 56.048 nan 0.000 1.023 390 H CB 0.000 nan 29.762 nan 0.000 1.292 390 H HN 0.000 nan 8.280 nan 0.000 0.496