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 1n6a_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEXTGEKIA YVYPDERTAL YGKFIDGEXI DATA SEQUENCE EGKLATLXST EEGRPHFELX PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVXSFY NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIY DXFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYXXXXXXXX XXXXPEWYQV ELKAFQ 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 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.335 175.328 0.012 0.000 0.993 116 H CA 0.000 56.054 56.048 0.010 0.000 1.023 116 H CB 0.000 29.768 29.762 0.010 0.000 1.292 117 G N 1.120 110.041 108.800 0.202 0.000 2.945 117 G HA2 0.441 4.401 3.960 0.000 0.000 0.156 117 G HA3 0.441 4.401 3.960 0.000 0.000 0.156 117 G C -0.487 174.459 174.900 0.077 0.000 1.375 117 G CA 0.130 45.319 45.100 0.148 0.000 1.039 117 G HN 0.030 nan 8.290 nan 0.000 0.586 118 V N -0.183 119.776 119.914 0.075 0.000 2.655 118 V HA 0.289 4.409 4.120 0.000 0.000 0.300 118 V C 0.026 176.158 176.094 0.064 0.000 1.044 118 V CA -0.244 62.075 62.300 0.032 0.000 1.095 118 V CB 0.502 32.352 31.823 0.046 0.000 0.952 118 V HN 0.594 nan 8.190 nan 0.000 0.485 119 C N 4.083 123.364 119.300 -0.032 0.000 2.456 119 C HA 0.651 5.111 4.460 0.000 0.000 0.325 119 C C -0.699 174.247 174.990 -0.073 0.000 1.217 119 C CA -1.008 58.028 59.018 0.029 0.000 1.687 119 C CB 1.166 28.900 27.740 -0.010 0.000 2.270 119 C HN 0.925 nan 8.230 nan 0.000 0.499 120 W N 2.565 123.843 121.300 -0.037 0.000 2.600 120 W HA 0.719 5.379 4.660 0.000 0.000 0.325 120 W C -0.513 175.943 176.519 -0.105 0.000 1.034 120 W CA -0.525 56.763 57.345 -0.095 0.000 1.226 120 W CB 0.789 30.248 29.460 -0.001 0.000 1.379 120 W HN 0.345 nan 8.180 nan 0.000 0.466 121 I N 4.371 124.914 120.570 -0.045 0.000 2.390 121 I HA 0.232 4.402 4.170 0.000 0.000 0.283 121 I C -0.923 175.021 176.117 -0.289 0.000 1.016 121 I CA -1.051 60.167 61.300 -0.137 0.000 1.151 121 I CB 0.658 38.514 38.000 -0.241 0.000 1.293 121 I HN 0.269 nan 8.210 nan 0.000 0.458 122 Y N 5.144 125.357 120.300 -0.145 0.000 2.310 122 Y HA 0.410 4.960 4.550 0.000 0.000 0.326 122 Y C -0.185 175.564 175.900 -0.252 0.000 1.151 122 Y CA -0.091 57.942 58.100 -0.112 0.000 1.195 122 Y CB 1.035 39.488 38.460 -0.011 0.000 1.210 122 Y HN 0.332 nan 8.280 nan 0.000 0.483 123 Y N 2.610 122.987 120.300 0.127 0.000 2.453 123 Y HA 0.275 4.825 4.550 0.000 0.000 0.326 123 Y C -1.348 174.590 175.900 0.064 0.000 1.186 123 Y CA -2.345 55.782 58.100 0.045 0.000 1.200 123 Y CB 0.491 38.916 38.460 -0.057 0.000 1.247 123 Y HN 0.472 nan 8.280 nan 0.000 0.482 124 P HA -0.181 nan 4.420 nan 0.000 0.218 124 P C 0.449 177.833 177.300 0.141 0.000 1.146 124 P CA 1.866 65.047 63.100 0.135 0.000 0.813 124 P CB 0.074 31.842 31.700 0.113 0.000 0.778 125 D N -2.419 118.057 120.400 0.126 0.000 2.371 125 D HA 0.055 4.695 4.640 0.000 0.000 0.221 125 D C 1.488 177.910 176.300 0.204 0.000 0.986 125 D CA 0.976 55.058 54.000 0.137 0.000 0.899 125 D CB -0.781 39.995 40.800 -0.040 0.000 0.902 125 D HN 0.233 nan 8.370 nan 0.000 0.530 126 G N -1.080 107.846 108.800 0.209 0.000 2.232 126 G HA2 -0.154 3.806 3.960 0.000 0.000 0.226 126 G HA3 -0.154 3.806 3.960 0.000 0.000 0.226 126 G C 0.676 175.749 174.900 0.288 0.000 0.996 126 G CA -0.106 45.152 45.100 0.262 0.000 0.626 126 G HN 0.782 nan 8.290 nan 0.000 0.509 127 G N -0.016 108.899 108.800 0.193 0.000 2.599 127 G HA2 0.710 4.670 3.960 0.000 0.000 0.264 127 G HA3 0.710 4.670 3.960 0.000 0.000 0.264 127 G C 0.223 175.174 174.900 0.085 0.000 1.200 127 G CA 1.089 46.223 45.100 0.057 0.000 0.896 127 G HN 1.796 nan 8.290 nan 0.000 0.536 128 S N -1.117 114.430 115.700 -0.255 0.000 2.565 128 S HA 0.620 5.090 4.470 0.000 0.000 0.269 128 S C -1.175 173.272 174.600 -0.256 0.000 1.153 128 S CA -0.935 57.103 58.200 -0.270 0.000 0.835 128 S CB 1.434 64.148 63.200 -0.810 0.000 1.122 128 S HN 0.546 nan 8.310 nan 0.000 0.462 129 L N 1.649 122.760 121.223 -0.186 0.000 2.329 129 L HA 0.883 5.223 4.340 0.000 0.000 0.279 129 L C -0.858 175.768 176.870 -0.406 0.000 1.014 129 L CA -0.986 53.715 54.840 -0.232 0.000 0.814 129 L CB 1.810 43.797 42.059 -0.120 0.000 1.257 129 L HN 0.676 nan 8.230 nan 0.000 0.424 130 V N 2.535 122.122 119.914 -0.545 0.000 2.841 130 V HA 1.019 5.139 4.120 0.000 0.000 0.310 130 V C -0.353 175.424 176.094 -0.528 0.000 1.090 130 V CA 0.325 62.153 62.300 -0.786 0.000 0.930 130 V CB 1.852 32.763 31.823 -1.521 0.000 1.014 130 V HN 0.917 nan 8.190 nan 0.000 0.425 131 G N 4.399 112.934 108.800 -0.441 0.000 2.337 131 G HA2 0.244 4.204 3.960 0.000 0.000 0.298 131 G HA3 0.244 4.204 3.960 0.000 0.000 0.298 131 G C -1.465 173.335 174.900 -0.167 0.000 1.335 131 G CA -0.765 44.188 45.100 -0.245 0.000 0.875 131 G HN 0.786 nan 8.290 nan 0.000 0.579 132 E N -0.371 119.770 120.200 -0.097 0.000 2.283 132 E HA 0.441 4.791 4.350 0.000 0.000 0.278 132 E C 0.534 177.089 176.600 -0.076 0.000 1.027 132 E CA -0.643 55.718 56.400 -0.066 0.000 0.843 132 E CB 2.254 31.935 29.700 -0.032 0.000 1.062 132 E HN 0.758 nan 8.360 nan 0.000 0.401 133 V N 1.248 121.118 119.914 -0.074 0.000 2.509 133 V HA 0.201 4.321 4.120 0.000 0.000 0.284 133 V C 0.476 176.526 176.094 -0.073 0.000 1.047 133 V CA -1.178 61.079 62.300 -0.073 0.000 0.952 133 V CB 1.034 32.816 31.823 -0.068 0.000 0.988 133 V HN 0.717 nan 8.190 nan 0.000 0.469 134 N N 3.015 121.679 118.700 -0.061 0.000 2.229 134 N HA -0.023 4.717 4.740 0.000 0.000 0.242 134 N C 0.604 176.074 175.510 -0.066 0.000 1.327 134 N CA 0.241 53.257 53.050 -0.056 0.000 0.896 134 N CB 0.286 38.748 38.487 -0.041 0.000 1.129 134 N HN 0.745 nan 8.380 nan 0.000 0.490 135 E N -0.977 119.188 120.200 -0.059 0.000 2.396 135 E HA -0.124 4.226 4.350 0.000 0.000 0.200 135 E C -0.032 176.538 176.600 -0.050 0.000 1.023 135 E CA 1.194 57.558 56.400 -0.060 0.000 0.857 135 E CB -0.164 29.510 29.700 -0.043 0.000 0.775 135 E HN 0.528 nan 8.360 nan 0.000 0.525 136 D N -0.995 119.379 120.400 -0.043 0.000 2.369 136 D HA 0.173 4.813 4.640 0.000 0.000 0.211 136 D C 0.601 176.878 176.300 -0.038 0.000 1.077 136 D CA 0.603 54.582 54.000 -0.035 0.000 0.842 136 D CB 0.453 41.236 40.800 -0.029 0.000 0.947 136 D HN 0.158 nan 8.370 nan 0.000 0.509 137 G N 1.353 110.124 108.800 -0.048 0.000 2.298 137 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 137 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 137 G C -0.058 174.816 174.900 -0.044 0.000 1.075 137 G CA 0.166 45.238 45.100 -0.048 0.000 0.960 137 G HN 0.344 nan 8.290 nan 0.000 0.502 141 G N 1.351 110.153 108.800 0.002 0.000 2.324 141 G HA2 0.405 4.365 3.960 0.000 0.000 0.293 141 G HA3 0.405 4.365 3.960 0.000 0.000 0.293 141 G C -0.675 174.213 174.900 -0.021 0.000 1.297 141 G CA -0.666 44.424 45.100 -0.017 0.000 0.853 141 G HN 0.561 nan 8.290 nan 0.000 0.535 142 E N -0.473 119.696 120.200 -0.052 0.000 2.474 142 E HA 0.150 4.500 4.350 0.000 0.000 0.195 142 E C 0.476 176.938 176.600 -0.230 0.000 1.039 142 E CA 0.294 56.636 56.400 -0.097 0.000 0.881 142 E CB 0.444 30.103 29.700 -0.069 0.000 0.970 142 E HN 0.312 nan 8.360 nan 0.000 0.486 143 K N 1.155 121.438 120.400 -0.196 0.000 3.045 143 K HA 0.243 4.563 4.320 0.000 0.000 0.211 143 K C -0.523 175.983 176.600 -0.158 0.000 1.141 143 K CA -0.180 55.943 56.287 -0.273 0.000 1.036 143 K CB 0.951 33.493 32.500 0.070 0.000 0.851 143 K HN -0.051 nan 8.250 nan 0.000 0.462 144 I N 1.228 121.636 120.570 -0.269 0.000 2.676 144 I HA 0.572 4.742 4.170 0.000 0.000 0.309 144 I C 0.174 175.967 176.117 -0.539 0.000 0.990 144 I CA -0.955 60.119 61.300 -0.375 0.000 1.168 144 I CB 1.508 39.219 38.000 -0.482 0.000 1.343 144 I HN 0.128 nan 8.210 nan 0.000 0.482 145 A N 4.084 126.515 122.820 -0.649 0.000 2.572 145 A HA 0.596 4.916 4.320 0.000 0.000 0.295 145 A C -1.889 175.409 177.584 -0.477 0.000 1.072 145 A CA -0.508 51.218 52.037 -0.518 0.000 0.691 145 A CB 1.576 20.286 19.000 -0.483 0.000 1.291 145 A HN 0.588 nan 8.150 nan 0.000 0.404 146 Y N 1.634 121.755 120.300 -0.299 0.000 2.341 146 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 146 Y C -1.024 174.797 175.900 -0.132 0.000 1.014 146 Y CA -0.694 57.282 58.100 -0.207 0.000 1.111 146 Y CB 1.612 39.990 38.460 -0.137 0.000 1.194 146 Y HN 0.492 nan 8.280 nan 0.000 0.462 147 V N 7.712 127.102 119.914 -0.873 0.000 2.448 147 V HA 0.256 4.376 4.120 0.000 0.000 0.295 147 V C -0.565 175.089 176.094 -0.734 0.000 1.025 147 V CA -0.985 61.046 62.300 -0.448 0.000 0.859 147 V CB 0.604 32.409 31.823 -0.029 0.000 0.988 147 V HN 0.748 nan 8.190 nan 0.000 0.431 148 Y N 5.333 125.463 120.300 -0.285 0.000 2.335 148 Y HA 0.134 4.684 4.550 0.000 0.000 0.348 148 Y C -1.093 174.823 175.900 0.026 0.000 1.280 148 Y CA -0.945 57.107 58.100 -0.080 0.000 1.504 148 Y CB 0.126 38.597 38.460 0.018 0.000 1.366 148 Y HN 0.461 nan 8.280 nan 0.000 0.621 149 P HA -0.153 nan 4.420 nan 0.000 0.226 149 P C 0.346 177.841 177.300 0.325 0.000 1.146 149 P CA 1.695 64.978 63.100 0.306 0.000 0.773 149 P CB 0.030 31.945 31.700 0.358 0.000 0.772 150 D N -0.822 119.825 120.400 0.412 0.000 2.349 150 D HA -0.095 4.545 4.640 0.000 0.000 0.224 150 D C 0.336 176.783 176.300 0.246 0.000 1.029 150 D CA 0.087 54.290 54.000 0.339 0.000 0.879 150 D CB -0.992 40.035 40.800 0.378 0.000 0.906 150 D HN 0.150 nan 8.370 nan 0.000 0.528 151 E N -0.812 119.538 120.200 0.250 0.000 2.539 151 E HA -0.324 4.026 4.350 0.000 0.000 0.253 151 E C 0.953 177.672 176.600 0.198 0.000 1.145 151 E CA 0.823 57.352 56.400 0.215 0.000 0.738 151 E CB -1.125 28.679 29.700 0.173 0.000 1.308 151 E HN 0.505 nan 8.360 nan 0.000 0.409 152 R N -0.472 120.164 120.500 0.226 0.000 2.840 152 R HA 0.056 4.396 4.340 0.000 0.000 0.173 152 R C 0.036 176.478 176.300 0.237 0.000 0.791 152 R CA 0.571 56.788 56.100 0.194 0.000 1.069 152 R CB 0.714 31.102 30.300 0.147 0.000 1.537 152 R HN 0.020 nan 8.270 nan 0.000 0.609 153 T N 1.618 116.344 114.554 0.286 0.000 2.851 153 T HA 0.624 4.974 4.350 0.000 0.000 0.298 153 T C -0.449 174.510 174.700 0.432 0.000 0.977 153 T CA 0.121 62.408 62.100 0.313 0.000 1.126 153 T CB 1.482 70.512 68.868 0.270 0.000 0.916 153 T HN 0.395 nan 8.240 nan 0.000 0.529 154 A N 3.102 126.133 122.820 0.352 0.000 2.594 154 A HA 0.793 5.113 4.320 0.000 0.000 0.291 154 A C -1.437 176.277 177.584 0.216 0.000 1.105 154 A CA -0.878 51.322 52.037 0.272 0.000 0.694 154 A CB 1.306 20.405 19.000 0.166 0.000 1.291 154 A HN 0.765 nan 8.150 nan 0.000 0.410 155 L N 1.616 122.947 121.223 0.181 0.000 2.318 155 L HA 0.429 4.769 4.340 0.000 0.000 0.277 155 L C -1.272 175.715 176.870 0.195 0.000 1.008 155 L CA -0.443 54.518 54.840 0.202 0.000 0.846 155 L CB 1.209 43.383 42.059 0.191 0.000 1.220 155 L HN 0.766 nan 8.230 nan 0.000 0.423 156 Y N 2.908 123.184 120.300 -0.040 0.000 2.352 156 Y HA 0.819 5.369 4.550 0.000 0.000 0.339 156 Y C 0.368 176.297 175.900 0.049 0.000 0.992 156 Y CA 0.058 58.069 58.100 -0.148 0.000 1.100 156 Y CB 1.845 40.060 38.460 -0.408 0.000 1.192 156 Y HN 0.652 nan 8.280 nan 0.000 0.458 157 G N 4.699 113.273 108.800 -0.377 0.000 2.491 157 G HA2 0.016 3.976 3.960 0.000 0.000 0.183 157 G HA3 0.016 3.976 3.960 0.000 0.000 0.183 157 G C -1.581 173.287 174.900 -0.053 0.000 1.221 157 G CA -1.099 43.830 45.100 -0.285 0.000 0.996 157 G HN 0.618 nan 8.290 nan 0.000 0.474 158 K N 0.312 120.688 120.400 -0.040 0.000 2.312 158 K HA 0.609 4.929 4.320 0.000 0.000 0.287 158 K C -1.381 175.206 176.600 -0.022 0.000 1.062 158 K CA -0.183 56.099 56.287 -0.008 0.000 0.934 158 K CB 0.133 32.592 32.500 -0.068 0.000 1.027 158 K HN 0.217 nan 8.250 nan 0.000 0.478 159 F N 4.110 123.997 119.950 -0.105 0.000 2.576 159 F HA 0.505 5.032 4.527 0.000 0.000 0.313 159 F C -0.189 175.563 175.800 -0.081 0.000 1.078 159 F CA -0.826 57.122 58.000 -0.087 0.000 0.921 159 F CB 1.623 40.566 39.000 -0.095 0.000 1.232 159 F HN 0.255 nan 8.300 nan 0.000 0.459 160 I N 2.060 122.680 120.570 0.083 0.000 2.468 160 I HA 0.230 4.400 4.170 0.000 0.000 0.285 160 I C -0.620 175.503 176.117 0.010 0.000 1.039 160 I CA -0.529 60.784 61.300 0.023 0.000 1.074 160 I CB 1.631 39.619 38.000 -0.020 0.000 1.228 160 I HN 0.628 nan 8.210 nan 0.000 0.436 161 D N 5.157 125.560 120.400 0.006 0.000 2.837 161 D HA -0.199 4.441 4.640 0.000 0.000 0.230 161 D C 1.069 177.366 176.300 -0.004 0.000 1.152 161 D CA 1.757 55.749 54.000 -0.013 0.000 0.736 161 D CB -0.722 40.058 40.800 -0.033 0.000 1.084 161 D HN 1.133 nan 8.370 nan 0.000 0.429 162 G N -0.771 108.059 108.800 0.050 0.000 2.199 162 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 162 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 162 G C 0.227 175.231 174.900 0.174 0.000 0.982 162 G CA 0.810 45.965 45.100 0.093 0.000 0.632 162 G HN 0.736 nan 8.290 nan 0.000 0.529 166 E N 1.617 121.699 120.200 -0.196 0.000 2.542 166 E HA 0.548 4.898 4.350 0.000 0.000 0.298 166 E C -0.638 175.902 176.600 -0.099 0.000 0.980 166 E CA -0.159 56.182 56.400 -0.099 0.000 0.792 166 E CB 1.512 31.168 29.700 -0.073 0.000 1.463 166 E HN 0.277 nan 8.360 nan 0.000 0.389 167 G N 3.446 112.225 108.800 -0.034 0.000 2.415 167 G HA2 0.484 4.444 3.960 0.000 0.000 0.327 167 G HA3 0.484 4.444 3.960 0.000 0.000 0.327 167 G C -0.839 174.190 174.900 0.215 0.000 1.182 167 G CA -0.588 44.559 45.100 0.079 0.000 0.924 167 G HN 0.296 nan 8.290 nan 0.000 0.470 168 K N 1.211 121.734 120.400 0.205 0.000 2.207 168 K HA 0.386 4.706 4.320 0.000 0.000 0.255 168 K C -0.635 176.132 176.600 0.277 0.000 0.941 168 K CA -0.937 55.490 56.287 0.233 0.000 0.825 168 K CB 2.608 35.202 32.500 0.156 0.000 1.119 168 K HN 0.342 nan 8.250 nan 0.000 0.430 169 L N 2.382 123.802 121.223 0.329 0.000 2.499 169 L HA 0.226 4.566 4.340 0.000 0.000 0.273 169 L C -0.572 176.410 176.870 0.188 0.000 1.195 169 L CA 1.013 56.014 54.840 0.267 0.000 0.882 169 L CB 0.124 42.353 42.059 0.283 0.000 1.133 169 L HN 0.851 nan 8.230 nan 0.000 0.483 170 A N 3.106 126.025 122.820 0.164 0.000 2.583 170 A HA 0.853 5.173 4.320 0.000 0.000 0.289 170 A C -0.793 176.892 177.584 0.169 0.000 1.151 170 A CA -0.532 51.586 52.037 0.136 0.000 0.695 170 A CB 1.386 20.430 19.000 0.074 0.000 1.290 170 A HN 0.573 nan 8.150 nan 0.000 0.419 171 T N 1.089 115.746 114.554 0.172 0.000 2.824 171 T HA 0.513 4.863 4.350 0.000 0.000 0.282 171 T C -0.286 174.537 174.700 0.204 0.000 0.993 171 T CA -0.293 61.909 62.100 0.169 0.000 0.967 171 T CB 1.119 70.037 68.868 0.082 0.000 0.960 171 T HN 0.742 nan 8.240 nan 0.000 0.441 175 T N 1.094 115.654 114.554 0.010 0.000 2.971 175 T HA 0.642 4.992 4.350 0.000 0.000 0.304 175 T C -1.604 173.110 174.700 0.023 0.000 1.038 175 T CA -0.527 61.595 62.100 0.038 0.000 1.007 175 T CB 1.739 70.641 68.868 0.055 0.000 1.055 175 T HN 0.738 nan 8.240 nan 0.000 0.451 176 E N 2.185 122.406 120.200 0.035 0.000 2.182 176 E HA 0.289 4.639 4.350 0.000 0.000 0.258 176 E C -0.557 176.064 176.600 0.034 0.000 0.879 176 E CA -0.466 55.945 56.400 0.018 0.000 0.754 176 E CB 0.568 30.271 29.700 0.004 0.000 1.162 176 E HN 0.758 nan 8.360 nan 0.000 0.419 177 E N 2.770 122.983 120.200 0.022 0.000 2.360 177 E HA -0.309 4.041 4.350 0.000 0.000 0.238 177 E C 0.625 177.271 176.600 0.076 0.000 1.186 177 E CA 0.518 56.937 56.400 0.031 0.000 0.719 177 E CB -1.462 28.254 29.700 0.027 0.000 1.236 177 E HN 1.091 nan 8.360 nan 0.000 0.386 178 G N 0.079 108.937 108.800 0.097 0.000 2.234 178 G HA2 -0.391 3.569 3.960 0.000 0.000 0.260 178 G HA3 -0.391 3.569 3.960 0.000 0.000 0.260 178 G C 0.265 175.419 174.900 0.423 0.000 0.987 178 G CA 0.449 45.705 45.100 0.260 0.000 0.625 178 G HN 0.294 nan 8.290 nan 0.000 0.532 179 R N 1.984 122.613 120.500 0.215 0.000 2.210 179 R HA 0.389 4.729 4.340 0.000 0.000 0.338 179 R C -2.307 174.060 176.300 0.113 0.000 1.062 179 R CA -1.316 54.872 56.100 0.146 0.000 0.902 179 R CB 1.176 31.520 30.300 0.072 0.000 1.050 179 R HN 0.266 nan 8.270 nan 0.000 0.461 180 P HA 0.028 nan 4.420 nan 0.000 0.278 180 P C -1.198 175.942 177.300 -0.268 0.000 1.238 180 P CA -0.166 62.843 63.100 -0.152 0.000 0.794 180 P CB 1.079 32.547 31.700 -0.388 0.000 0.955 181 H N 2.557 121.355 119.070 -0.454 0.000 2.638 181 H HA 0.414 4.970 4.556 0.000 0.000 0.317 181 H C -1.075 173.972 175.328 -0.469 0.000 1.006 181 H CA -0.749 55.098 56.048 -0.336 0.000 1.222 181 H CB 0.268 29.933 29.762 -0.161 0.000 1.419 181 H HN 0.182 nan 8.280 nan 0.000 0.489 182 F N 2.438 122.277 119.950 -0.184 0.000 2.432 182 F HA 0.273 4.800 4.527 0.000 0.000 0.329 182 F C 0.260 175.845 175.800 -0.358 0.000 1.076 182 F CA -0.732 57.059 58.000 -0.348 0.000 1.018 182 F CB 1.723 40.375 39.000 -0.580 0.000 1.201 182 F HN 0.559 nan 8.300 nan 0.000 0.489 183 E N 2.711 122.887 120.200 -0.039 0.000 2.265 183 E HA 0.422 4.772 4.350 0.000 0.000 0.262 183 E C -1.168 175.453 176.600 0.035 0.000 0.889 183 E CA -0.448 55.925 56.400 -0.045 0.000 0.789 183 E CB 1.124 30.764 29.700 -0.099 0.000 1.221 183 E HN 0.584 nan 8.360 nan 0.000 0.414 187 G N 0.847 109.671 108.800 0.040 0.000 2.347 187 G HA2 0.188 4.148 3.960 0.000 0.000 0.477 187 G HA3 0.188 4.148 3.960 0.000 0.000 0.477 187 G C -0.673 174.239 174.900 0.021 0.000 1.349 187 G CA -0.190 44.928 45.100 0.031 0.000 1.000 187 G HN 0.953 nan 8.290 nan 0.000 0.605 188 N N -1.579 117.121 118.700 -0.002 0.000 2.160 188 N HA 0.223 4.963 4.740 0.000 0.000 0.226 188 N C 0.337 175.809 175.510 -0.065 0.000 1.256 188 N CA -0.131 52.907 53.050 -0.020 0.000 0.890 188 N CB 0.985 39.461 38.487 -0.018 0.000 1.116 188 N HN 0.392 nan 8.380 nan 0.000 0.517 189 S N 1.315 116.958 115.700 -0.095 0.000 2.516 189 S HA 0.175 4.645 4.470 0.000 0.000 0.282 189 S C 0.067 174.444 174.600 -0.372 0.000 1.286 189 S CA -0.298 57.760 58.200 -0.238 0.000 1.066 189 S CB 1.357 64.403 63.200 -0.256 0.000 0.884 189 S HN 0.106 nan 8.310 nan 0.000 0.491 190 V N 4.351 124.022 119.914 -0.406 0.000 2.667 190 V HA 0.526 4.646 4.120 0.000 0.000 0.308 190 V C -1.043 174.748 176.094 -0.505 0.000 1.048 190 V CA -0.748 61.355 62.300 -0.329 0.000 0.928 190 V CB 1.233 32.986 31.823 -0.117 0.000 1.004 190 V HN 0.788 nan 8.190 nan 0.000 0.444 191 Y N 2.514 122.795 120.300 -0.031 0.000 2.485 191 Y HA 0.792 5.342 4.550 0.000 0.000 0.345 191 Y C 0.042 175.878 175.900 -0.106 0.000 0.998 191 Y CA -0.794 57.236 58.100 -0.117 0.000 1.059 191 Y CB 1.908 40.304 38.460 -0.107 0.000 1.234 191 Y HN 0.928 nan 8.280 nan 0.000 0.461 192 H N -1.189 117.883 119.070 0.003 0.000 3.017 192 H HA 0.421 4.977 4.556 0.000 0.000 0.346 192 H C -1.649 173.648 175.328 -0.053 0.000 1.286 192 H CA -1.576 54.428 56.048 -0.074 0.000 1.120 192 H CB 0.677 30.393 29.762 -0.077 0.000 1.860 192 H HN 0.504 nan 8.280 nan 0.000 0.542 193 F N 1.750 121.687 119.950 -0.021 0.000 2.602 193 F HA 0.201 4.728 4.527 0.000 0.000 0.385 193 F C 0.031 175.875 175.800 0.073 0.000 1.063 193 F CA 0.516 58.487 58.000 -0.049 0.000 1.233 193 F CB 0.320 39.290 39.000 -0.051 0.000 1.067 193 F HN 0.801 nan 8.300 nan 0.000 0.564 194 D N 4.964 125.011 120.400 -0.588 0.000 3.100 194 D HA 0.060 4.700 4.640 0.000 0.000 0.350 194 D C -0.494 175.528 176.300 -0.462 0.000 1.310 194 D CA -0.406 53.356 54.000 -0.396 0.000 0.741 194 D CB -0.085 40.526 40.800 -0.317 0.000 1.248 194 D HN 0.512 nan 8.370 nan 0.000 0.527 195 K N 0.849 120.748 120.400 -0.835 0.000 2.511 195 K HA 0.094 4.414 4.320 0.000 0.000 0.280 195 K C 0.507 176.981 176.600 -0.210 0.000 1.008 195 K CA -0.022 55.974 56.287 -0.485 0.000 1.050 195 K CB 0.438 32.646 32.500 -0.486 0.000 0.889 195 K HN 0.316 nan 8.250 nan 0.000 0.484 196 S N 2.552 118.182 115.700 -0.116 0.000 2.596 196 S HA 0.128 4.598 4.470 0.000 0.000 0.260 196 S C 0.375 174.933 174.600 -0.070 0.000 1.336 196 S CA -0.136 58.009 58.200 -0.091 0.000 0.993 196 S CB 1.021 64.160 63.200 -0.101 0.000 0.923 196 S HN 0.751 nan 8.310 nan 0.000 0.567 197 T N -2.294 112.224 114.554 -0.061 0.000 2.718 197 T HA 0.509 4.859 4.350 0.000 0.000 0.267 197 T C 1.332 176.007 174.700 -0.041 0.000 0.957 197 T CA -0.145 61.932 62.100 -0.039 0.000 1.025 197 T CB 0.543 69.394 68.868 -0.027 0.000 1.355 197 T HN 0.899 nan 8.240 nan 0.000 0.572 198 S N 0.221 115.904 115.700 -0.029 0.000 2.423 198 S HA -0.051 4.419 4.470 0.000 0.000 0.231 198 S C 1.814 176.400 174.600 -0.024 0.000 1.014 198 S CA 1.159 59.342 58.200 -0.029 0.000 0.965 198 S CB -0.803 62.384 63.200 -0.021 0.000 0.785 198 S HN 1.026 nan 8.310 nan 0.000 0.495 199 S N -1.447 114.244 115.700 -0.015 0.000 2.604 199 S HA 0.314 4.784 4.470 0.000 0.000 0.235 199 S C 0.288 174.897 174.600 0.015 0.000 1.043 199 S CA -0.102 58.101 58.200 0.005 0.000 0.997 199 S CB -0.241 62.965 63.200 0.009 0.000 0.956 199 S HN 0.517 nan 8.310 nan 0.000 0.535 200 C N 1.808 121.095 119.300 -0.021 0.000 2.281 200 C HA 0.631 5.091 4.460 0.000 0.000 0.323 200 C C 1.493 176.413 174.990 -0.117 0.000 1.270 200 C CA -0.987 58.003 59.018 -0.046 0.000 1.559 200 C CB -0.715 27.006 27.740 -0.032 0.000 2.239 200 C HN 0.721 nan 8.230 nan 0.000 0.488 201 I N 3.945 124.373 120.570 -0.237 0.000 2.716 201 I HA 0.119 4.290 4.170 0.000 0.000 0.259 201 I C 0.828 176.827 176.117 -0.196 0.000 1.172 201 I CA 1.042 62.133 61.300 -0.348 0.000 1.478 201 I CB 0.194 37.721 38.000 -0.789 0.000 1.104 201 I HN 0.720 nan 8.210 nan 0.000 0.439 202 S N -2.186 113.435 115.700 -0.132 0.000 2.597 202 S HA 0.185 4.655 4.470 0.000 0.000 0.274 202 S C 0.340 174.931 174.600 -0.015 0.000 1.132 202 S CA -0.369 57.824 58.200 -0.012 0.000 0.835 202 S CB 1.369 64.642 63.200 0.122 0.000 1.092 202 S HN 0.068 nan 8.310 nan 0.000 0.457 203 T N 2.151 116.706 114.554 0.002 0.000 3.043 203 T HA 0.219 4.569 4.350 0.000 0.000 0.263 203 T C 0.569 175.282 174.700 0.023 0.000 1.094 203 T CA 0.700 62.816 62.100 0.026 0.000 1.127 203 T CB -0.488 68.431 68.868 0.085 0.000 0.905 203 T HN 0.575 nan 8.240 nan 0.000 0.490 204 N N 0.279 118.985 118.700 0.009 0.000 2.725 204 N HA 0.425 5.165 4.740 0.000 0.000 0.248 204 N C 0.836 176.356 175.510 0.017 0.000 1.402 204 N CA -0.161 52.893 53.050 0.006 0.000 0.766 204 N CB 0.495 38.968 38.487 -0.023 0.000 1.223 204 N HN 0.086 nan 8.380 nan 0.000 0.515 205 A N 1.956 124.801 122.820 0.042 0.000 2.076 205 A HA -0.048 4.272 4.320 0.000 0.000 0.220 205 A C 1.406 178.958 177.584 -0.054 0.000 1.160 205 A CA 0.930 53.008 52.037 0.068 0.000 0.653 205 A CB -0.169 18.927 19.000 0.159 0.000 0.801 205 A HN 0.637 nan 8.150 nan 0.000 0.455 206 L N -0.889 120.324 121.223 -0.017 0.000 2.667 206 L HA 0.261 4.601 4.340 0.000 0.000 0.232 206 L C 0.123 176.977 176.870 -0.027 0.000 1.138 206 L CA -0.358 54.464 54.840 -0.029 0.000 0.921 206 L CB 0.160 42.225 42.059 0.009 0.000 1.180 206 L HN 0.302 nan 8.230 nan 0.000 0.487 207 L N 2.371 123.581 121.223 -0.022 0.000 2.268 207 L HA 0.474 4.814 4.340 0.000 0.000 0.289 207 L C -2.365 174.539 176.870 0.057 0.000 1.064 207 L CA -1.746 53.101 54.840 0.012 0.000 0.824 207 L CB 0.380 42.434 42.059 -0.007 0.000 1.202 207 L HN -0.200 nan 8.230 nan 0.000 0.433 208 P HA 0.058 nan 4.420 nan 0.000 0.272 208 P C -1.088 176.329 177.300 0.196 0.000 1.230 208 P CA -0.271 62.888 63.100 0.098 0.000 0.788 208 P CB 0.469 32.213 31.700 0.073 0.000 0.949 209 D N 2.502 123.033 120.400 0.218 0.000 2.312 209 D HA 0.051 4.691 4.640 0.000 0.000 0.252 209 D C -1.391 175.017 176.300 0.179 0.000 1.150 209 D CA -1.992 52.162 54.000 0.256 0.000 0.870 209 D CB 1.029 42.116 40.800 0.478 0.000 1.153 209 D HN 0.167 nan 8.370 nan 0.000 0.457 210 P HA -0.192 nan 4.420 nan 0.000 0.218 210 P C 1.396 178.680 177.300 -0.028 0.000 1.149 210 P CA 0.938 64.064 63.100 0.044 0.000 0.817 210 P CB 0.014 31.733 31.700 0.033 0.000 0.785 211 Y N 1.447 121.577 120.300 -0.285 0.000 2.184 211 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 211 Y C 2.713 178.531 175.900 -0.136 0.000 1.129 211 Y CA 1.804 59.681 58.100 -0.372 0.000 1.144 211 Y CB -0.511 37.408 38.460 -0.902 0.000 0.995 211 Y HN -0.101 nan 8.280 nan 0.000 0.513 212 E N -0.480 119.800 120.200 0.133 0.000 2.072 212 E HA -0.180 4.170 4.350 0.000 0.000 0.191 212 E C 2.192 178.765 176.600 -0.045 0.000 0.985 212 E CA 1.338 57.746 56.400 0.012 0.000 0.801 212 E CB -0.157 29.628 29.700 0.142 0.000 0.750 212 E HN 0.470 nan 8.360 nan 0.000 0.452 213 S N 0.752 116.454 115.700 0.004 0.000 2.400 213 S HA -0.164 4.306 4.470 0.000 0.000 0.232 213 S C 1.427 176.006 174.600 -0.035 0.000 1.025 213 S CA 1.247 59.448 58.200 0.003 0.000 0.993 213 S CB -0.178 63.039 63.200 0.029 0.000 0.808 213 S HN 0.347 nan 8.310 nan 0.000 0.478 214 E N -0.055 120.087 120.200 -0.097 0.000 2.489 214 E HA 0.102 4.452 4.350 0.000 0.000 0.193 214 E C 1.717 178.239 176.600 -0.131 0.000 1.057 214 E CA 0.149 56.483 56.400 -0.111 0.000 0.866 214 E CB 0.205 29.821 29.700 -0.139 0.000 0.916 214 E HN 0.390 nan 8.360 nan 0.000 0.500 215 R N 0.030 120.438 120.500 -0.153 0.000 2.369 215 R HA 0.126 4.466 4.340 0.000 0.000 0.210 215 R C 0.527 176.805 176.300 -0.035 0.000 0.881 215 R CA 0.212 56.231 56.100 -0.136 0.000 1.031 215 R CB 1.299 31.437 30.300 -0.270 0.000 1.184 215 R HN -0.026 nan 8.270 nan 0.000 0.581 216 V N -1.898 118.015 119.914 -0.001 0.000 3.130 216 V HA 0.684 4.804 4.120 0.000 0.000 0.310 216 V C -1.382 174.812 176.094 0.167 0.000 1.158 216 V CA -1.307 61.023 62.300 0.051 0.000 1.029 216 V CB 1.754 33.544 31.823 -0.055 0.000 1.057 216 V HN 0.224 nan 8.190 nan 0.000 0.436 217 Y N -0.046 120.272 120.300 0.030 0.000 2.597 217 Y HA 0.911 5.461 4.550 -0.000 0.000 0.340 217 Y C -1.248 174.710 175.900 0.097 0.000 1.097 217 Y CA -1.458 56.663 58.100 0.033 0.000 1.037 217 Y CB 1.633 40.098 38.460 0.009 0.000 1.305 217 Y HN 0.545 nan 8.280 nan 0.000 0.463 218 V N 2.261 122.266 119.914 0.152 0.000 2.472 218 V HA 0.934 5.054 4.120 0.000 0.000 0.290 218 V C -0.006 176.173 176.094 0.141 0.000 1.037 218 V CA 0.142 62.497 62.300 0.092 0.000 0.908 218 V CB 0.699 32.553 31.823 0.051 0.000 0.985 218 V HN 1.183 nan 8.190 nan 0.000 0.454 219 A N 3.002 125.901 122.820 0.131 0.000 2.581 219 A HA 0.640 4.960 4.320 0.000 0.000 0.290 219 A C -0.624 177.031 177.584 0.119 0.000 1.119 219 A CA -0.685 51.372 52.037 0.033 0.000 0.670 219 A CB 1.006 19.855 19.000 -0.253 0.000 1.280 219 A HN 0.760 nan 8.150 nan 0.000 0.425 220 E N 0.779 121.006 120.200 0.044 0.000 2.465 220 E HA 0.275 4.625 4.350 0.000 0.000 0.260 220 E C 0.331 177.048 176.600 0.196 0.000 0.980 220 E CA 0.248 56.697 56.400 0.082 0.000 0.927 220 E CB 0.454 30.174 29.700 0.033 0.000 0.934 220 E HN 0.638 nan 8.360 nan 0.000 0.459 221 S N 3.419 119.221 115.700 0.170 0.000 2.579 221 S HA 0.051 4.521 4.470 0.000 0.000 0.275 221 S C 1.208 175.898 174.600 0.150 0.000 1.345 221 S CA -0.436 57.866 58.200 0.171 0.000 1.031 221 S CB 0.493 63.691 63.200 -0.002 0.000 0.892 221 S HN 0.613 nan 8.310 nan 0.000 0.529 222 L N 3.378 124.694 121.223 0.155 0.000 2.478 222 L HA 0.224 4.564 4.340 0.000 0.000 0.223 222 L C 0.364 177.253 176.870 0.032 0.000 1.140 222 L CA 0.312 55.212 54.840 0.101 0.000 0.842 222 L CB -0.237 41.888 42.059 0.111 0.000 0.953 222 L HN 0.589 nan 8.230 nan 0.000 0.452 223 I N 0.056 120.622 120.570 -0.006 0.000 2.452 223 I HA 0.003 4.173 4.170 0.000 0.000 0.287 223 I C 0.635 176.744 176.117 -0.013 0.000 1.079 223 I CA -0.068 61.217 61.300 -0.025 0.000 1.387 223 I CB 0.899 38.855 38.000 -0.074 0.000 1.404 223 I HN -0.013 nan 8.210 nan 0.000 0.522 224 S N 4.259 119.962 115.700 0.005 0.000 2.552 224 S HA -0.042 4.428 4.470 0.000 0.000 0.289 224 S C 0.883 175.483 174.600 0.000 0.000 1.304 224 S CA -0.113 58.093 58.200 0.011 0.000 1.063 224 S CB 0.471 63.685 63.200 0.024 0.000 0.848 224 S HN 0.811 nan 8.310 nan 0.000 0.499 225 S N 0.816 116.515 115.700 -0.001 0.000 3.581 225 S HA -0.248 4.222 4.470 0.000 0.000 0.354 225 S C 0.689 175.257 174.600 -0.053 0.000 1.059 225 S CA 0.618 58.812 58.200 -0.009 0.000 1.060 225 S CB -1.450 61.758 63.200 0.014 0.000 0.908 225 S HN 1.038 nan 8.310 nan 0.000 0.475 226 A N -0.320 122.455 122.820 -0.074 0.000 2.503 226 A HA 0.643 4.963 4.320 0.000 0.000 0.263 226 A C 1.501 179.016 177.584 -0.115 0.000 1.258 226 A CA 0.880 52.828 52.037 -0.150 0.000 0.936 226 A CB -0.287 18.613 19.000 -0.167 0.000 1.070 226 A HN 2.005 nan 8.150 nan 0.000 0.522 227 G N 0.326 109.091 108.800 -0.058 0.000 2.547 227 G HA2 -0.263 3.697 3.960 0.000 0.000 0.271 227 G HA3 -0.263 3.697 3.960 0.000 0.000 0.271 227 G C -0.156 174.741 174.900 -0.006 0.000 1.209 227 G CA 0.278 45.362 45.100 -0.027 0.000 0.959 227 G HN 0.599 nan 8.290 nan 0.000 0.563 228 E N 0.378 120.579 120.200 0.002 0.000 2.314 228 E HA 0.537 4.887 4.350 0.000 0.000 0.262 228 E C 0.579 177.178 176.600 -0.001 0.000 1.093 228 E CA 0.004 56.422 56.400 0.030 0.000 0.908 228 E CB 1.256 30.976 29.700 0.033 0.000 1.091 228 E HN 0.921 nan 8.360 nan 0.000 0.425 229 G N 0.328 109.156 108.800 0.047 0.000 2.798 229 G HA2 0.519 4.479 3.960 0.000 0.000 0.286 229 G HA3 0.519 4.479 3.960 0.000 0.000 0.286 229 G C -1.806 173.008 174.900 -0.143 0.000 1.389 229 G CA -0.652 44.381 45.100 -0.112 0.000 0.894 229 G HN 0.279 nan 8.290 nan 0.000 0.488 230 L N -0.136 120.860 121.223 -0.379 0.000 2.307 230 L HA 0.829 5.169 4.340 0.000 0.000 0.284 230 L C -1.463 175.034 176.870 -0.623 0.000 1.023 230 L CA -0.783 53.860 54.840 -0.330 0.000 0.810 230 L CB 1.009 42.915 42.059 -0.254 0.000 1.231 230 L HN 0.341 nan 8.230 nan 0.000 0.423 231 F N 1.963 121.613 119.950 -0.501 0.000 2.561 231 F HA 0.523 5.050 4.527 -0.000 0.000 0.321 231 F C 0.477 176.034 175.800 -0.404 0.000 1.065 231 F CA -0.612 57.049 58.000 -0.566 0.000 0.934 231 F CB 2.109 40.502 39.000 -1.012 0.000 1.215 231 F HN 0.410 nan 8.300 nan 0.000 0.471 232 S N 0.965 116.661 115.700 -0.008 0.000 2.565 232 S HA 0.253 4.723 4.470 0.000 0.000 0.274 232 S C 0.749 175.488 174.600 0.232 0.000 1.309 232 S CA -0.426 57.811 58.200 0.062 0.000 1.043 232 S CB 0.734 63.949 63.200 0.024 0.000 0.939 232 S HN 0.729 nan 8.310 nan 0.000 0.504 233 K N 1.813 122.331 120.400 0.197 0.000 2.379 233 K HA 0.175 4.495 4.320 0.000 0.000 0.194 233 K C 0.127 176.770 176.600 0.071 0.000 1.031 233 K CA 0.290 56.685 56.287 0.180 0.000 1.037 233 K CB 0.433 32.993 32.500 0.101 0.000 0.824 233 K HN 0.610 nan 8.250 nan 0.000 0.516 234 V N -3.371 116.570 119.914 0.044 0.000 3.114 234 V HA 0.702 4.822 4.120 0.000 0.000 0.308 234 V C -1.122 174.980 176.094 0.014 0.000 1.168 234 V CA -1.576 60.733 62.300 0.015 0.000 1.015 234 V CB 1.618 33.432 31.823 -0.014 0.000 1.050 234 V HN -0.071 nan 8.190 nan 0.000 0.433 235 A N 2.078 124.905 122.820 0.011 0.000 2.362 235 A HA 0.826 5.146 4.320 0.000 0.000 0.276 235 A C 0.001 177.589 177.584 0.006 0.000 1.153 235 A CA 0.178 52.221 52.037 0.010 0.000 0.813 235 A CB 0.270 19.277 19.000 0.011 0.000 1.081 235 A HN 2.262 nan 8.150 nan 0.000 0.507 236 V N 0.374 120.292 119.914 0.006 0.000 3.130 236 V HA 0.983 5.103 4.120 0.000 0.000 0.310 236 V C 0.409 176.511 176.094 0.014 0.000 1.158 236 V CA -0.172 62.134 62.300 0.010 0.000 1.029 236 V CB 1.251 33.079 31.823 0.008 0.000 1.057 236 V HN 1.222 nan 8.190 nan 0.000 0.436 237 G N 0.321 109.134 108.800 0.022 0.000 2.532 237 G HA2 0.687 4.647 3.960 0.000 0.000 0.291 237 G HA3 0.687 4.647 3.960 0.000 0.000 0.291 237 G C -2.882 172.033 174.900 0.025 0.000 1.349 237 G CA -1.737 43.376 45.100 0.022 0.000 1.038 237 G HN 0.709 nan 8.290 nan 0.000 0.518 238 P HA 0.098 nan 4.420 nan 0.000 0.269 238 P C -0.243 177.082 177.300 0.043 0.000 1.215 238 P CA -0.024 63.092 63.100 0.027 0.000 0.780 238 P CB 0.349 32.063 31.700 0.024 0.000 0.898 239 N N -1.824 116.904 118.700 0.048 0.000 2.747 239 N HA -0.124 4.616 4.740 0.000 0.000 0.249 239 N C -0.781 174.787 175.510 0.097 0.000 1.107 239 N CA 1.089 54.181 53.050 0.071 0.000 0.707 239 N CB -2.164 36.367 38.487 0.073 0.000 1.054 239 N HN 0.379 nan 8.380 nan 0.000 0.555 240 T N 0.468 115.073 114.554 0.085 0.000 2.767 240 T HA 0.462 4.812 4.350 0.000 0.000 0.288 240 T C 1.167 175.942 174.700 0.124 0.000 0.963 240 T CA -0.511 61.657 62.100 0.113 0.000 1.019 240 T CB 2.258 71.173 68.868 0.079 0.000 0.923 240 T HN -0.075 nan 8.240 nan 0.000 0.468 244 F N 1.905 121.866 119.950 0.018 0.000 2.508 244 F HA 0.489 5.016 4.527 -0.000 0.000 0.325 244 F C -0.551 175.230 175.800 -0.032 0.000 1.090 244 F CA -0.672 57.313 58.000 -0.024 0.000 0.945 244 F CB 1.527 40.489 39.000 -0.063 0.000 1.156 244 F HN 0.633 nan 8.300 nan 0.000 0.463 245 Y N 4.021 124.382 120.300 0.102 0.000 2.931 245 Y HA 0.227 4.777 4.550 0.000 0.000 0.330 245 Y C -0.071 175.755 175.900 -0.123 0.000 1.115 245 Y CA -0.471 57.633 58.100 0.007 0.000 1.283 245 Y CB -0.006 38.444 38.460 -0.016 0.000 1.215 245 Y HN 0.602 nan 8.280 nan 0.000 0.534 246 N N 2.517 121.114 118.700 -0.172 0.000 2.482 246 N HA 0.744 5.484 4.740 0.000 0.000 0.279 246 N C -0.411 174.940 175.510 -0.265 0.000 1.182 246 N CA 0.106 52.948 53.050 -0.346 0.000 0.969 246 N CB 1.834 39.717 38.487 -1.007 0.000 1.201 246 N HN 0.757 nan 8.380 nan 0.000 0.523 247 G N -0.254 108.396 108.800 -0.251 0.000 2.320 247 G HA2 0.236 4.196 3.960 0.000 0.000 0.296 247 G HA3 0.236 4.196 3.960 0.000 0.000 0.296 247 G C -0.810 173.966 174.900 -0.206 0.000 1.306 247 G CA -0.391 44.535 45.100 -0.290 0.000 0.836 247 G HN 0.548 nan 8.290 nan 0.000 0.517 248 V N -1.650 118.152 119.914 -0.187 0.000 3.051 248 V HA 0.726 4.846 4.120 0.000 0.000 0.306 248 V C 0.200 176.237 176.094 -0.095 0.000 1.083 248 V CA -0.614 61.611 62.300 -0.124 0.000 1.104 248 V CB 0.858 32.628 31.823 -0.087 0.000 1.027 248 V HN 0.740 nan 8.190 nan 0.000 0.483 249 R N 3.749 124.204 120.500 -0.075 0.000 2.265 249 R HA 0.769 5.109 4.340 0.000 0.000 0.328 249 R C -0.235 176.027 176.300 -0.063 0.000 0.969 249 R CA -0.322 55.737 56.100 -0.068 0.000 0.832 249 R CB 1.295 31.567 30.300 -0.047 0.000 1.139 249 R HN 0.925 nan 8.270 nan 0.000 0.457 250 I N -1.991 118.529 120.570 -0.084 0.000 3.145 250 I HA 0.613 4.783 4.170 0.000 0.000 0.313 250 I C 0.156 176.212 176.117 -0.102 0.000 1.122 250 I CA -1.133 60.120 61.300 -0.078 0.000 0.987 250 I CB 2.278 40.232 38.000 -0.078 0.000 1.236 250 I HN 0.447 nan 8.210 nan 0.000 0.453 251 T N -1.922 112.592 114.554 -0.068 0.000 2.882 251 T HA 0.297 4.647 4.350 0.000 0.000 0.287 251 T C 0.685 175.335 174.700 -0.082 0.000 1.014 251 T CA 0.030 62.105 62.100 -0.042 0.000 1.049 251 T CB 0.789 69.665 68.868 0.014 0.000 1.001 251 T HN 0.695 nan 8.240 nan 0.000 0.525 252 H N -0.428 118.629 119.070 -0.022 0.000 2.423 252 H HA -0.005 4.551 4.556 0.000 0.000 0.297 252 H C 2.431 177.746 175.328 -0.023 0.000 1.075 252 H CA 1.869 57.902 56.048 -0.025 0.000 1.342 252 H CB 0.051 29.800 29.762 -0.021 0.000 1.395 252 H HN 0.768 nan 8.280 nan 0.000 0.530 253 Q N 0.687 120.543 119.800 0.093 0.000 2.079 253 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 253 Q C 2.196 178.204 176.000 0.012 0.000 0.974 253 Q CA 1.606 57.435 55.803 0.044 0.000 0.840 253 Q CB 0.119 28.876 28.738 0.032 0.000 0.898 253 Q HN 0.611 nan 8.270 nan 0.000 0.430 254 E N -0.663 119.535 120.200 -0.003 0.000 2.077 254 E HA -0.176 4.174 4.350 0.000 0.000 0.193 254 E C 1.890 178.473 176.600 -0.028 0.000 0.989 254 E CA 1.466 57.855 56.400 -0.019 0.000 0.800 254 E CB 0.121 29.803 29.700 -0.029 0.000 0.746 254 E HN 0.280 nan 8.360 nan 0.000 0.452 255 V N 1.841 121.730 119.914 -0.041 0.000 2.270 255 V HA -0.223 3.897 4.120 0.000 0.000 0.245 255 V C 1.827 177.901 176.094 -0.033 0.000 1.043 255 V CA 2.111 64.381 62.300 -0.050 0.000 1.014 255 V CB -0.474 31.299 31.823 -0.082 0.000 0.645 255 V HN 0.296 nan 8.190 nan 0.000 0.447 256 D N -0.133 120.260 120.400 -0.012 0.000 2.269 256 D HA -0.066 4.574 4.640 0.000 0.000 0.208 256 D C 2.307 178.598 176.300 -0.014 0.000 0.963 256 D CA 1.258 55.253 54.000 -0.009 0.000 0.864 256 D CB 0.113 40.922 40.800 0.014 0.000 0.936 256 D HN 0.408 nan 8.370 nan 0.000 0.505 257 S N 0.248 115.942 115.700 -0.011 0.000 2.421 257 S HA -0.011 4.459 4.470 0.000 0.000 0.224 257 S C 1.150 175.739 174.600 -0.017 0.000 1.035 257 S CA -0.051 58.141 58.200 -0.012 0.000 0.953 257 S CB 0.404 63.600 63.200 -0.008 0.000 0.810 257 S HN 0.349 nan 8.310 nan 0.000 0.497 258 R N 1.993 122.480 120.500 -0.021 0.000 2.738 258 R HA 0.273 4.613 4.340 0.000 0.000 0.275 258 R C -0.595 175.689 176.300 -0.025 0.000 1.121 258 R CA -0.504 55.583 56.100 -0.022 0.000 1.207 258 R CB -0.088 30.197 30.300 -0.025 0.000 1.141 258 R HN -0.041 nan 8.270 nan 0.000 0.571 259 D N -0.181 120.206 120.400 -0.023 0.000 2.450 259 D HA -0.079 4.561 4.640 0.000 0.000 0.247 259 D C 1.195 177.478 176.300 -0.028 0.000 1.162 259 D CA 0.889 54.875 54.000 -0.023 0.000 0.879 259 D CB 0.415 41.205 40.800 -0.017 0.000 1.163 259 D HN 0.576 nan 8.370 nan 0.000 0.472 260 W N 3.028 124.306 121.300 -0.036 0.000 2.364 260 W HA -0.048 4.612 4.660 0.000 0.000 0.281 260 W C 2.183 178.683 176.519 -0.031 0.000 1.219 260 W CA 0.838 58.153 57.345 -0.050 0.000 1.220 260 W CB -1.215 28.202 29.460 -0.071 0.000 1.127 260 W HN 0.808 nan 8.180 nan 0.000 0.556 261 A N -0.098 122.715 122.820 -0.013 0.000 2.234 261 A HA 0.143 4.463 4.320 0.000 0.000 0.216 261 A C 1.905 179.494 177.584 0.009 0.000 1.167 261 A CA 1.463 53.506 52.037 0.009 0.000 0.698 261 A CB -0.526 18.481 19.000 0.012 0.000 0.779 261 A HN 0.755 nan 8.150 nan 0.000 0.475 262 L N -1.528 119.691 121.223 -0.008 0.000 2.640 262 L HA 0.140 4.480 4.340 0.000 0.000 0.230 262 L C 0.729 177.591 176.870 -0.015 0.000 1.123 262 L CA 0.093 54.925 54.840 -0.013 0.000 0.900 262 L CB -0.113 41.932 42.059 -0.023 0.000 1.146 262 L HN 0.359 nan 8.230 nan 0.000 0.484 263 N N 0.046 118.738 118.700 -0.013 0.000 2.320 263 N HA 0.080 4.820 4.740 0.000 0.000 0.237 263 N C 1.688 177.214 175.510 0.027 0.000 1.129 263 N CA 0.021 53.061 53.050 -0.017 0.000 0.854 263 N CB 0.698 39.153 38.487 -0.053 0.000 1.083 263 N HN 0.219 nan 8.380 nan 0.000 0.504 264 G N 0.852 109.690 108.800 0.063 0.000 2.422 264 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 264 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 264 G C 1.028 176.006 174.900 0.130 0.000 1.140 264 G CA 0.576 45.760 45.100 0.139 0.000 0.775 264 G HN 0.354 nan 8.290 nan 0.000 0.545 265 N N 0.121 118.866 118.700 0.076 0.000 2.275 265 N HA 0.108 4.848 4.740 0.000 0.000 0.236 265 N C -0.283 175.277 175.510 0.083 0.000 1.154 265 N CA -0.151 52.960 53.050 0.102 0.000 0.866 265 N CB 0.761 39.286 38.487 0.064 0.000 1.093 265 N HN 0.236 nan 8.380 nan 0.000 0.515 266 T N -0.260 114.296 114.554 0.004 0.000 2.856 266 T HA 0.488 4.838 4.350 0.000 0.000 0.292 266 T C -0.442 174.150 174.700 -0.181 0.000 0.980 266 T CA -0.557 61.499 62.100 -0.072 0.000 1.091 266 T CB 1.836 70.659 68.868 -0.074 0.000 0.936 266 T HN -0.057 nan 8.240 nan 0.000 0.503 267 L N 2.674 123.709 121.223 -0.313 0.000 2.439 267 L HA 0.578 4.918 4.340 0.000 0.000 0.270 267 L C 0.006 176.659 176.870 -0.361 0.000 0.972 267 L CA -0.420 54.118 54.840 -0.503 0.000 0.836 267 L CB 2.153 43.550 42.059 -1.103 0.000 1.255 267 L HN 0.889 nan 8.230 nan 0.000 0.404 268 S N 3.451 119.009 115.700 -0.235 0.000 2.537 268 S HA 0.176 4.646 4.470 0.000 0.000 0.286 268 S C 0.774 175.301 174.600 -0.122 0.000 1.299 268 S CA -0.083 58.044 58.200 -0.122 0.000 1.067 268 S CB 0.423 63.663 63.200 0.066 0.000 0.864 268 S HN 0.738 nan 8.310 nan 0.000 0.494 269 L N 4.509 125.685 121.223 -0.079 0.000 2.269 269 L HA 0.406 4.746 4.340 0.000 0.000 0.200 269 L C 0.222 177.107 176.870 0.026 0.000 1.069 269 L CA 1.623 56.437 54.840 -0.044 0.000 0.804 269 L CB -0.239 41.796 42.059 -0.039 0.000 0.987 269 L HN 0.912 nan 8.230 nan 0.000 0.468 270 D N -3.271 117.175 120.400 0.077 0.000 2.946 270 D HA 0.071 4.711 4.640 0.000 0.000 0.337 270 D C 0.483 176.867 176.300 0.140 0.000 1.332 270 D CA -0.325 53.728 54.000 0.089 0.000 0.935 270 D CB -0.123 40.716 40.800 0.066 0.000 1.440 270 D HN -0.027 nan 8.370 nan 0.000 0.540 271 E N -0.502 119.735 120.200 0.062 0.000 2.265 271 E HA -0.111 4.239 4.350 0.000 0.000 0.196 271 E C 0.608 177.228 176.600 0.034 0.000 0.996 271 E CA 1.230 57.623 56.400 -0.012 0.000 0.832 271 E CB 0.062 29.749 29.700 -0.022 0.000 0.756 271 E HN 0.474 nan 8.360 nan 0.000 0.491 272 E N -0.634 119.650 120.200 0.140 0.000 2.485 272 E HA 0.101 4.451 4.350 0.000 0.000 0.213 272 E C -0.093 176.614 176.600 0.178 0.000 0.923 272 E CA 0.176 56.673 56.400 0.161 0.000 1.054 272 E CB 1.223 30.970 29.700 0.078 0.000 1.077 272 E HN -0.091 nan 8.360 nan 0.000 0.509 273 T N 1.050 115.688 114.554 0.141 0.000 2.876 273 T HA 0.482 4.832 4.350 0.000 0.000 0.289 273 T C -0.768 173.822 174.700 -0.184 0.000 1.014 273 T CA -0.561 61.524 62.100 -0.025 0.000 0.986 273 T CB 2.603 71.465 68.868 -0.010 0.000 1.021 273 T HN -0.216 nan 8.240 nan 0.000 0.458 274 V N 3.449 123.189 119.914 -0.291 0.000 2.540 274 V HA 0.512 4.632 4.120 0.000 0.000 0.302 274 V C -0.287 175.689 176.094 -0.196 0.000 1.035 274 V CA -0.870 61.235 62.300 -0.325 0.000 0.873 274 V CB 1.709 33.272 31.823 -0.434 0.000 0.992 274 V HN 0.787 nan 8.190 nan 0.000 0.428 275 I N 3.823 124.286 120.570 -0.179 0.000 2.396 275 I HA 0.491 4.661 4.170 0.000 0.000 0.292 275 I C -0.522 175.546 176.117 -0.081 0.000 0.999 275 I CA 0.094 61.324 61.300 -0.116 0.000 1.310 275 I CB 1.521 39.468 38.000 -0.088 0.000 1.404 275 I HN 0.605 nan 8.210 nan 0.000 0.496 276 D N 4.328 124.692 120.400 -0.060 0.000 2.756 276 D HA 0.429 5.069 4.640 0.000 0.000 0.226 276 D C -1.294 174.945 176.300 -0.102 0.000 1.186 276 D CA -0.317 53.654 54.000 -0.048 0.000 0.845 276 D CB 2.560 43.319 40.800 -0.068 0.000 1.610 276 D HN 0.092 nan 8.370 nan 0.000 0.465 277 V N 4.080 123.918 119.914 -0.125 0.000 2.266 277 V HA 0.360 4.480 4.120 0.000 0.000 0.266 277 V C -2.176 173.831 176.094 -0.144 0.000 1.036 277 V CA -1.469 60.672 62.300 -0.265 0.000 0.828 277 V CB 0.818 32.313 31.823 -0.546 0.000 1.081 277 V HN 0.476 nan 8.190 nan 0.000 0.449 278 P HA -0.001 nan 4.420 nan 0.000 0.264 278 P C 1.136 178.350 177.300 -0.144 0.000 1.183 278 P CA 0.436 63.488 63.100 -0.081 0.000 0.763 278 P CB 0.731 32.398 31.700 -0.056 0.000 0.807 279 E N 5.332 125.455 120.200 -0.129 0.000 2.485 279 E HA -0.266 4.084 4.350 0.000 0.000 0.251 279 E C -0.838 175.678 176.600 -0.139 0.000 1.042 279 E CA 2.969 59.295 56.400 -0.123 0.000 1.158 279 E CB -2.007 27.642 29.700 -0.085 0.000 1.065 279 E HN 0.413 nan 8.360 nan 0.000 0.502 280 P HA -0.164 nan 4.420 nan 0.000 0.215 280 P C 1.273 178.530 177.300 -0.070 0.000 1.157 280 P CA 1.915 64.907 63.100 -0.180 0.000 0.874 280 P CB -0.440 30.974 31.700 -0.478 0.000 0.790 281 Y N -0.240 120.042 120.300 -0.029 0.000 2.639 281 Y HA -0.100 4.451 4.550 0.000 0.000 0.297 281 Y C 1.933 177.783 175.900 -0.083 0.000 1.151 281 Y CA 0.430 58.486 58.100 -0.073 0.000 1.335 281 Y CB -1.270 37.000 38.460 -0.317 0.000 0.994 281 Y HN 0.203 nan 8.280 nan 0.000 0.548 282 N N -0.924 117.756 118.700 -0.032 0.000 2.461 282 N HA -0.091 4.649 4.740 0.000 0.000 0.188 282 N C -0.179 175.273 175.510 -0.098 0.000 1.134 282 N CA 0.042 53.050 53.050 -0.071 0.000 0.878 282 N CB -0.073 38.308 38.487 -0.177 0.000 0.972 282 N HN 0.229 nan 8.380 nan 0.000 0.456 283 H N 0.590 119.755 119.070 0.159 0.000 2.488 283 H HA 0.151 4.707 4.556 0.000 0.000 0.322 283 H C 1.062 176.495 175.328 0.175 0.000 1.078 283 H CA -0.666 55.463 56.048 0.134 0.000 1.260 283 H CB 2.467 32.280 29.762 0.085 0.000 1.425 283 H HN -0.101 nan 8.280 nan 0.000 0.471 284 V N 2.837 122.900 119.914 0.248 0.000 2.568 284 V HA -0.255 3.865 4.120 0.000 0.000 0.253 284 V C 2.256 178.441 176.094 0.151 0.000 1.072 284 V CA 2.202 64.609 62.300 0.178 0.000 1.084 284 V CB -0.573 31.317 31.823 0.112 0.000 0.676 284 V HN 0.760 nan 8.190 nan 0.000 0.469 285 S N -0.688 115.107 115.700 0.159 0.000 2.481 285 S HA -0.087 4.383 4.470 0.000 0.000 0.231 285 S C 1.765 176.445 174.600 0.132 0.000 0.996 285 S CA 0.646 58.913 58.200 0.110 0.000 0.942 285 S CB -0.108 63.134 63.200 0.069 0.000 0.768 285 S HN 0.507 nan 8.310 nan 0.000 0.520 286 K N -0.486 120.039 120.400 0.209 0.000 2.370 286 K HA 0.319 4.639 4.320 0.000 0.000 0.194 286 K C -0.682 176.126 176.600 0.346 0.000 1.070 286 K CA 0.256 56.698 56.287 0.259 0.000 0.998 286 K CB 0.294 32.968 32.500 0.291 0.000 0.911 286 K HN 0.574 nan 8.250 nan 0.000 0.533 287 Y N 0.271 120.669 120.300 0.163 0.000 2.358 287 Y HA 0.176 4.726 4.550 0.000 0.000 0.324 287 Y C -0.371 175.590 175.900 0.101 0.000 1.123 287 Y CA -1.458 56.697 58.100 0.093 0.000 1.067 287 Y CB 1.050 39.538 38.460 0.046 0.000 1.230 287 Y HN 0.123 nan 8.280 nan 0.000 0.429 288 C N 2.761 121.750 119.300 -0.518 0.000 3.596 288 C HA 0.703 5.163 4.460 0.000 0.000 0.268 288 C C 1.658 176.393 174.990 -0.426 0.000 1.912 288 C CA 0.336 59.140 59.018 -0.358 0.000 1.721 288 C CB -0.549 27.129 27.740 -0.103 0.000 3.328 288 C HN 0.948 nan 8.230 nan 0.000 0.500 289 A N 2.008 124.341 122.820 -0.811 0.000 1.972 289 A HA 0.309 4.629 4.320 0.000 0.000 0.219 289 A C 1.233 178.807 177.584 -0.017 0.000 1.169 289 A CA 1.852 53.724 52.037 -0.276 0.000 0.635 289 A CB -0.450 18.478 19.000 -0.120 0.000 0.810 289 A HN 1.315 nan 8.150 nan 0.000 0.446 290 S N -2.866 112.701 115.700 -0.220 0.000 2.588 290 S HA 0.698 5.168 4.470 0.000 0.000 0.275 290 S C -0.381 174.258 174.600 0.065 0.000 1.130 290 S CA -0.641 57.555 58.200 -0.006 0.000 0.855 290 S CB 1.319 64.396 63.200 -0.205 0.000 1.116 290 S HN 0.193 nan 8.310 nan 0.000 0.472 291 L N 0.902 122.125 121.223 -0.001 0.000 3.259 291 L HA 0.383 4.723 4.340 0.000 0.000 0.292 291 L C 2.080 178.763 176.870 -0.311 0.000 1.219 291 L CA -0.065 54.667 54.840 -0.181 0.000 1.035 291 L CB 0.026 41.999 42.059 -0.144 0.000 1.424 291 L HN 0.962 nan 8.230 nan 0.000 0.603 292 G N 0.661 109.358 108.800 -0.171 0.000 2.475 292 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 292 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 292 G C 1.335 176.069 174.900 -0.277 0.000 1.125 292 G CA 1.039 46.063 45.100 -0.127 0.000 0.755 292 G HN 0.633 nan 8.290 nan 0.000 0.565 293 H N -0.242 118.432 119.070 -0.661 0.000 2.563 293 H HA 0.198 4.754 4.556 0.000 0.000 0.272 293 H C 1.294 176.543 175.328 -0.131 0.000 1.005 293 H CA 0.815 56.543 56.048 -0.534 0.000 1.171 293 H CB 0.099 29.515 29.762 -0.576 0.000 1.351 293 H HN 0.192 nan 8.280 nan 0.000 0.602 294 K N 0.893 121.017 120.400 -0.461 0.000 2.374 294 K HA 0.291 4.611 4.320 0.000 0.000 0.196 294 K C 0.588 177.107 176.600 -0.134 0.000 1.023 294 K CA 0.243 56.360 56.287 -0.283 0.000 1.103 294 K CB 0.669 32.967 32.500 -0.336 0.000 0.848 294 K HN 0.298 nan 8.250 nan 0.000 0.528 295 A N 1.810 124.595 122.820 -0.059 0.000 2.409 295 A HA 0.203 4.523 4.320 0.000 0.000 0.267 295 A C -0.003 177.633 177.584 0.087 0.000 1.127 295 A CA -0.229 51.787 52.037 -0.036 0.000 0.795 295 A CB -0.189 18.808 19.000 -0.004 0.000 1.061 295 A HN 0.277 nan 8.150 nan 0.000 0.502 296 N N 0.669 119.339 118.700 -0.051 0.000 2.408 296 N HA 0.144 4.884 4.740 0.000 0.000 0.260 296 N C -0.058 175.337 175.510 -0.192 0.000 1.242 296 N CA -0.452 52.553 53.050 -0.075 0.000 0.959 296 N CB 0.361 38.728 38.487 -0.199 0.000 1.201 296 N HN 0.839 nan 8.380 nan 0.000 0.511 297 H N 0.279 118.973 119.070 -0.626 0.000 2.511 297 H HA 0.340 4.896 4.556 0.000 0.000 0.346 297 H C -1.129 173.885 175.328 -0.524 0.000 1.128 297 H CA 0.112 55.649 56.048 -0.851 0.000 1.342 297 H CB 1.288 30.247 29.762 -1.337 0.000 1.470 297 H HN 0.358 nan 8.280 nan 0.000 0.546 298 S N 3.314 118.110 115.700 -1.505 0.000 2.533 298 S HA 0.247 4.717 4.470 0.000 0.000 0.271 298 S C -0.274 173.588 174.600 -1.230 0.000 1.143 298 S CA -0.686 56.866 58.200 -1.081 0.000 0.891 298 S CB 0.547 63.429 63.200 -0.530 0.000 1.105 298 S HN 0.555 nan 8.310 nan 0.000 0.468 299 F N 1.997 121.504 119.950 -0.739 0.000 2.780 299 F HA 0.142 4.669 4.527 -0.000 0.000 0.299 299 F C 1.770 177.220 175.800 -0.584 0.000 1.146 299 F CA 0.599 58.139 58.000 -0.767 0.000 1.428 299 F CB 0.584 38.721 39.000 -1.439 0.000 1.115 299 F HN 0.667 nan 8.300 nan 0.000 0.583 300 T N -1.027 113.352 114.554 -0.292 0.000 3.514 300 T HA 0.301 4.651 4.350 0.000 0.000 0.259 300 T C -2.506 172.094 174.700 -0.167 0.000 1.466 300 T CA -1.857 60.165 62.100 -0.129 0.000 1.562 300 T CB 0.145 69.004 68.868 -0.015 0.000 0.924 300 T HN -0.194 nan 8.240 nan 0.000 0.678 301 P HA 0.225 nan 4.420 nan 0.000 0.272 301 P C 0.119 177.332 177.300 -0.145 0.000 1.223 301 P CA -0.335 62.633 63.100 -0.220 0.000 0.784 301 P CB 0.928 32.474 31.700 -0.257 0.000 0.923 302 N N -0.197 118.416 118.700 -0.145 0.000 2.205 302 N HA 0.140 4.880 4.740 0.000 0.000 0.201 302 N C -0.215 175.235 175.510 -0.099 0.000 1.128 302 N CA -0.524 52.464 53.050 -0.103 0.000 0.867 302 N CB 0.072 38.502 38.487 -0.094 0.000 0.996 302 N HN 0.197 nan 8.380 nan 0.000 0.503 303 C N 0.862 120.082 119.300 -0.133 0.000 3.154 303 C HA 0.725 5.185 4.460 0.000 0.000 0.312 303 C C -0.451 174.443 174.990 -0.160 0.000 1.349 303 C CA -1.032 57.909 59.018 -0.127 0.000 1.518 303 C CB 1.563 29.216 27.740 -0.146 0.000 1.934 303 C HN 0.416 nan 8.230 nan 0.000 0.462 304 I N -1.436 119.055 120.570 -0.131 0.000 3.074 304 I HA 0.650 4.820 4.170 0.000 0.000 0.310 304 I C -1.716 174.344 176.117 -0.095 0.000 1.153 304 I CA -0.754 60.464 61.300 -0.137 0.000 0.993 304 I CB 1.351 39.339 38.000 -0.020 0.000 1.237 304 I HN 0.471 nan 8.210 nan 0.000 0.443 305 Y N 1.570 121.892 120.300 0.037 0.000 2.304 305 Y HA 0.598 5.148 4.550 0.000 0.000 0.328 305 Y C 0.036 175.976 175.900 0.066 0.000 1.123 305 Y CA 0.045 58.170 58.100 0.041 0.000 1.218 305 Y CB 0.681 39.132 38.460 -0.014 0.000 1.207 305 Y HN 0.556 nan 8.280 nan 0.000 0.495 309 V N 5.440 125.063 119.914 -0.485 0.000 2.320 309 V HA 0.232 4.352 4.120 0.000 0.000 0.265 309 V C -0.327 175.486 176.094 -0.469 0.000 1.048 309 V CA -0.341 61.706 62.300 -0.422 0.000 0.865 309 V CB 0.610 31.989 31.823 -0.740 0.000 1.043 309 V HN 0.706 nan 8.190 nan 0.000 0.474 310 H N 7.994 126.978 119.070 -0.144 0.000 2.502 310 H HA 0.359 4.915 4.556 0.000 0.000 0.327 310 H C -1.370 173.729 175.328 -0.382 0.000 1.099 310 H CA -1.652 54.259 56.048 -0.228 0.000 1.323 310 H CB 2.165 31.890 29.762 -0.061 0.000 1.450 310 H HN 0.321 nan 8.280 nan 0.000 0.502 311 P HA -0.159 nan 4.420 nan 0.000 0.220 311 P C 1.140 178.368 177.300 -0.119 0.000 1.148 311 P CA 1.190 63.990 63.100 -0.500 0.000 0.803 311 P CB 0.545 31.741 31.700 -0.841 0.000 0.782 312 R N -1.173 119.259 120.500 -0.114 0.000 2.103 312 R HA 0.094 4.434 4.340 0.000 0.000 0.212 312 R C 1.953 178.017 176.300 -0.394 0.000 1.107 312 R CA 0.577 56.497 56.100 -0.300 0.000 1.025 312 R CB -0.272 29.657 30.300 -0.618 0.000 0.929 312 R HN -0.020 nan 8.270 nan 0.000 0.456 313 F N 0.835 120.740 119.950 -0.075 0.000 2.743 313 F HA 0.357 4.884 4.527 0.000 0.000 0.297 313 F C 1.494 177.228 175.800 -0.109 0.000 1.131 313 F CA 0.693 58.562 58.000 -0.218 0.000 1.426 313 F CB -0.144 38.647 39.000 -0.349 0.000 1.116 313 F HN 0.390 nan 8.300 nan 0.000 0.583 314 G N 0.233 109.160 108.800 0.212 0.000 2.553 314 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 314 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 314 G C -2.792 172.223 174.900 0.192 0.000 1.277 314 G CA -1.084 44.192 45.100 0.294 0.000 0.910 314 G HN 0.033 nan 8.290 nan 0.000 0.576 315 P HA 0.483 nan 4.420 nan 0.000 0.270 315 P C 0.294 177.668 177.300 0.124 0.000 1.242 315 P CA 0.447 63.618 63.100 0.117 0.000 0.768 315 P CB 0.116 31.872 31.700 0.093 0.000 0.820 316 I N -0.650 120.022 120.570 0.170 0.000 3.600 316 I HA 0.628 4.798 4.170 0.000 0.000 0.302 316 I C -0.945 175.292 176.117 0.199 0.000 1.175 316 I CA -1.467 59.923 61.300 0.150 0.000 1.059 316 I CB 1.869 39.955 38.000 0.143 0.000 1.359 316 I HN -0.077 nan 8.210 nan 0.000 0.468 317 K N 0.523 121.033 120.400 0.182 0.000 2.267 317 K HA 0.690 5.010 4.320 0.000 0.000 0.246 317 K C -1.154 175.639 176.600 0.323 0.000 0.954 317 K CA -0.673 55.739 56.287 0.209 0.000 0.824 317 K CB 2.289 34.800 32.500 0.017 0.000 1.167 317 K HN 0.887 nan 8.250 nan 0.000 0.431 318 C N -0.464 119.044 119.300 0.348 0.000 2.973 318 C HA 0.701 5.161 4.460 0.000 0.000 0.329 318 C C -0.232 174.908 174.990 0.250 0.000 1.327 318 C CA -1.113 58.071 59.018 0.276 0.000 1.632 318 C CB 0.103 27.959 27.740 0.193 0.000 2.098 318 C HN 0.752 nan 8.230 nan 0.000 0.469 319 I N 1.981 122.621 120.570 0.117 0.000 2.339 319 I HA 0.507 4.677 4.170 0.000 0.000 0.290 319 I C 0.202 176.334 176.117 0.024 0.000 0.994 319 I CA -0.070 61.277 61.300 0.078 0.000 1.191 319 I CB 0.863 38.876 38.000 0.022 0.000 1.343 319 I HN 0.737 nan 8.210 nan 0.000 0.458 320 R N 4.618 125.142 120.500 0.041 0.000 2.599 320 R HA 0.448 4.788 4.340 0.000 0.000 0.295 320 R C -0.362 175.946 176.300 0.013 0.000 0.963 320 R CA -0.494 55.638 56.100 0.054 0.000 0.883 320 R CB 1.803 32.169 30.300 0.109 0.000 1.171 320 R HN 0.743 nan 8.270 nan 0.000 0.450 321 T N 1.165 115.726 114.554 0.012 0.000 2.926 321 T HA 0.148 4.498 4.350 0.000 0.000 0.307 321 T C 1.264 175.966 174.700 0.003 0.000 1.059 321 T CA -0.501 61.594 62.100 -0.009 0.000 1.122 321 T CB 0.762 69.627 68.868 -0.005 0.000 0.972 321 T HN 0.602 nan 8.240 nan 0.000 0.545 322 L N 1.205 122.420 121.223 -0.013 0.000 2.416 322 L HA 0.287 4.627 4.340 0.000 0.000 0.216 322 L C 1.513 178.384 176.870 0.002 0.000 1.098 322 L CA 0.218 55.055 54.840 -0.004 0.000 0.840 322 L CB -0.207 41.841 42.059 -0.018 0.000 0.981 322 L HN 0.810 nan 8.230 nan 0.000 0.462 323 R N -1.315 119.183 120.500 -0.003 0.000 3.014 323 R HA 0.617 4.957 4.340 0.000 0.000 0.262 323 R C -1.019 175.281 176.300 0.000 0.000 1.066 323 R CA -0.536 55.565 56.100 0.001 0.000 0.939 323 R CB 0.792 31.090 30.300 -0.002 0.000 1.372 323 R HN -0.211 nan 8.270 nan 0.000 0.431 324 A N 0.908 123.729 122.820 0.002 0.000 2.477 324 A HA 0.466 4.786 4.320 0.000 0.000 0.246 324 A C 0.317 177.898 177.584 -0.004 0.000 1.078 324 A CA -0.040 51.998 52.037 0.003 0.000 0.770 324 A CB 0.116 19.119 19.000 0.005 0.000 1.011 324 A HN 0.783 nan 8.150 nan 0.000 0.494 325 V N -0.032 119.880 119.914 -0.004 0.000 2.876 325 V HA 0.743 4.863 4.120 0.000 0.000 0.312 325 V C -0.535 175.561 176.094 0.002 0.000 1.085 325 V CA -1.038 61.257 62.300 -0.009 0.000 0.945 325 V CB 1.855 33.664 31.823 -0.024 0.000 1.017 325 V HN 0.825 nan 8.190 nan 0.000 0.428 326 E N 1.933 122.139 120.200 0.010 0.000 2.250 326 E HA 0.692 5.042 4.350 0.000 0.000 0.265 326 E C 0.304 176.927 176.600 0.039 0.000 1.033 326 E CA -0.405 56.008 56.400 0.022 0.000 0.888 326 E CB 1.873 31.587 29.700 0.024 0.000 1.151 326 E HN 1.174 nan 8.360 nan 0.000 0.412 327 A N 1.457 124.305 122.820 0.046 0.000 2.511 327 A HA 0.117 4.437 4.320 0.000 0.000 0.242 327 A C 0.133 177.783 177.584 0.111 0.000 1.069 327 A CA 0.205 52.286 52.037 0.073 0.000 0.763 327 A CB -0.122 18.908 19.000 0.050 0.000 1.001 327 A HN 0.706 nan 8.150 nan 0.000 0.498 328 D N -0.518 119.999 120.400 0.194 0.000 3.077 328 D HA -0.153 4.487 4.640 0.000 0.000 0.212 328 D C 0.227 176.687 176.300 0.267 0.000 1.125 328 D CA 1.665 55.827 54.000 0.270 0.000 0.970 328 D CB -1.174 39.740 40.800 0.189 0.000 1.110 328 D HN 0.940 nan 8.370 nan 0.000 0.419 329 E N 1.085 121.384 120.200 0.166 0.000 2.301 329 E HA 0.240 4.590 4.350 0.000 0.000 0.275 329 E C -0.029 176.571 176.600 0.001 0.000 1.030 329 E CA -0.433 56.025 56.400 0.096 0.000 0.852 329 E CB 0.978 30.690 29.700 0.020 0.000 1.060 329 E HN 0.142 nan 8.360 nan 0.000 0.401 330 E N 4.053 124.159 120.200 -0.155 0.000 2.338 330 E HA 0.124 4.474 4.350 0.000 0.000 0.272 330 E C -0.801 175.543 176.600 -0.428 0.000 1.029 330 E CA -0.376 55.622 56.400 -0.669 0.000 0.872 330 E CB 0.637 29.867 29.700 -0.784 0.000 1.015 330 E HN 0.465 nan 8.360 nan 0.000 0.417 331 L N 4.579 125.524 121.223 -0.462 0.000 2.276 331 L HA 0.352 4.692 4.340 0.000 0.000 0.286 331 L C 0.237 176.929 176.870 -0.296 0.000 1.061 331 L CA -0.478 54.182 54.840 -0.299 0.000 0.807 331 L CB 1.143 43.056 42.059 -0.243 0.000 1.177 331 L HN 0.646 nan 8.230 nan 0.000 0.429 332 T N 0.364 114.765 114.554 -0.254 0.000 2.906 332 T HA 0.803 5.153 4.350 0.000 0.000 0.295 332 T C -0.463 174.077 174.700 -0.266 0.000 1.075 332 T CA -0.781 61.161 62.100 -0.264 0.000 1.005 332 T CB 2.167 70.854 68.868 -0.303 0.000 1.136 332 T HN 0.389 nan 8.240 nan 0.000 0.498 333 V N -1.614 118.133 119.914 -0.279 0.000 3.007 333 V HA 0.961 5.081 4.120 0.000 0.000 0.311 333 V C -0.113 175.814 176.094 -0.278 0.000 1.120 333 V CA -1.510 60.600 62.300 -0.318 0.000 0.980 333 V CB 1.308 32.796 31.823 -0.558 0.000 1.033 333 V HN 1.438 nan 8.190 nan 0.000 0.429 334 A N 2.119 124.808 122.820 -0.219 0.000 2.302 334 A HA 0.606 4.926 4.320 0.000 0.000 0.295 334 A C 0.275 177.993 177.584 0.223 0.000 1.235 334 A CA -0.384 51.586 52.037 -0.112 0.000 0.876 334 A CB -0.175 18.784 19.000 -0.069 0.000 1.133 334 A HN 0.880 nan 8.150 nan 0.000 0.533 335 Y N 2.355 122.776 120.300 0.202 0.000 2.333 335 Y HA 0.026 4.576 4.550 -0.000 0.000 0.290 335 Y C 2.124 177.833 175.900 -0.319 0.000 1.144 335 Y CA 0.671 58.666 58.100 -0.174 0.000 1.228 335 Y CB -0.766 37.292 38.460 -0.669 0.000 0.985 335 Y HN 1.066 nan 8.280 nan 0.000 0.542 336 G N -0.706 108.109 108.800 0.024 0.000 2.273 336 G HA2 -0.321 3.639 3.960 0.000 0.000 0.280 336 G HA3 -0.321 3.639 3.960 0.000 0.000 0.280 336 G C -0.160 174.756 174.900 0.027 0.000 1.047 336 G CA 0.082 45.223 45.100 0.069 0.000 0.869 336 G HN 0.231 nan 8.290 nan 0.000 0.502 351 E N 0.739 120.853 120.200 -0.144 0.000 2.058 351 E HA -0.135 4.215 4.350 0.000 0.000 0.194 351 E C 1.659 178.261 176.600 0.003 0.000 0.997 351 E CA 2.528 58.907 56.400 -0.034 0.000 0.801 351 E CB -0.396 29.337 29.700 0.055 0.000 0.746 351 E HN 0.563 nan 8.360 nan 0.000 0.450 352 W N -0.087 121.283 121.300 0.116 0.000 2.350 352 W HA -0.250 4.410 4.660 -0.000 0.000 0.289 352 W C 1.751 178.359 176.519 0.148 0.000 1.215 352 W CA 0.919 58.333 57.345 0.115 0.000 1.236 352 W CB -1.313 28.210 29.460 0.104 0.000 1.130 352 W HN 0.173 nan 8.180 nan 0.000 0.541 353 Y N 2.368 122.160 120.300 -0.846 0.000 2.184 353 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 353 Y C 2.962 178.766 175.900 -0.159 0.000 1.129 353 Y CA 2.832 60.472 58.100 -0.766 0.000 1.144 353 Y CB -0.738 37.057 38.460 -1.110 0.000 0.995 353 Y HN -0.022 nan 8.280 nan 0.000 0.513 354 Q N -0.799 118.992 119.800 -0.015 0.000 2.084 354 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 354 Q C 2.285 178.293 176.000 0.013 0.000 0.978 354 Q CA 2.036 57.850 55.803 0.018 0.000 0.844 354 Q CB -0.352 28.400 28.738 0.024 0.000 0.898 354 Q HN 0.378 nan 8.270 nan 0.000 0.426 355 V N 1.093 121.038 119.914 0.051 0.000 2.295 355 V HA -0.280 3.840 4.120 0.000 0.000 0.246 355 V C 2.164 178.318 176.094 0.100 0.000 1.049 355 V CA 2.191 64.540 62.300 0.081 0.000 1.024 355 V CB -0.554 31.342 31.823 0.122 0.000 0.648 355 V HN 0.415 nan 8.190 nan 0.000 0.447 356 E N -0.145 120.144 120.200 0.149 0.000 2.106 356 E HA -0.233 4.117 4.350 0.000 0.000 0.192 356 E C 2.119 178.842 176.600 0.204 0.000 0.984 356 E CA 1.085 57.619 56.400 0.225 0.000 0.806 356 E CB -0.114 29.782 29.700 0.328 0.000 0.750 356 E HN 0.436 nan 8.360 nan 0.000 0.458 357 L N 1.710 122.963 121.223 0.051 0.000 2.017 357 L HA -0.172 4.169 4.340 0.000 0.000 0.208 357 L C 2.262 179.056 176.870 -0.126 0.000 1.073 357 L CA 2.039 56.726 54.840 -0.255 0.000 0.745 357 L CB -0.557 41.337 42.059 -0.275 0.000 0.894 357 L HN 0.013 nan 8.230 nan 0.000 0.432 358 K N -0.805 119.569 120.400 -0.044 0.000 2.057 358 K HA -0.162 4.158 4.320 0.000 0.000 0.207 358 K C 1.964 178.557 176.600 -0.011 0.000 1.049 358 K CA 1.332 57.602 56.287 -0.028 0.000 0.931 358 K CB -0.217 32.280 32.500 -0.005 0.000 0.714 358 K HN 0.462 nan 8.250 nan 0.000 0.440 359 A N 0.689 123.531 122.820 0.037 0.000 1.898 359 A HA -0.157 4.163 4.320 0.000 0.000 0.216 359 A C 1.969 179.593 177.584 0.066 0.000 1.181 359 A CA 1.242 53.314 52.037 0.057 0.000 0.620 359 A CB -0.773 18.287 19.000 0.100 0.000 0.819 359 A HN 0.501 nan 8.150 nan 0.000 0.442 360 F N 0.882 120.784 119.950 -0.080 0.000 2.134 360 F HA -0.072 4.455 4.527 0.000 0.000 0.299 360 F C 1.472 177.186 175.800 -0.143 0.000 1.097 360 F CA 1.142 59.072 58.000 -0.116 0.000 1.264 360 F CB -0.542 38.300 39.000 -0.264 0.000 1.001 360 F HN 0.306 nan 8.300 nan 0.000 0.479 361 Q N 0.000 119.669 119.800 -0.219 0.000 2.315 361 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 361 Q CA 0.000 55.642 55.803 -0.269 0.000 1.022 361 Q CB 0.000 28.647 28.738 -0.151 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481