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 2z8w_1_A DATA FIRST_RESID 104 DATA SEQUENCE NYMGNPWTEY MAKYDIEEVH GSGIRVDLGE DAEVAGTQYR LPSGKcPVFG DATA SEQUENCE KGIIIENSNT TFLTPVATGN QYLKDGGFAF PPTEPLMSPM TLDEMRHFYK DATA SEQUENCE DNKYVKNLDE LTLcSRHAGN MIPDNDKNSN YKYPAVYDDK DKKcHILYIA DATA SEQUENCE AQENNGPRYc NKDESKRNSM FcFRPAKDIS FQNYTYLSKN VVDNWEKVcP DATA SEQUENCE RKNLQNAKFG LWVDGNcEDI PHVNEFPAID LFEcNKLVFE LSASDQPKQY DATA SEQUENCE EQHLTDYEKI KEGFKNKNAS MIKSAFLPTG AFKADRYKSH GKGYNWGNYN DATA SEQUENCE TETQKcEIFN VKPTcLINNS SYIATTALSH PIEVE 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 104 N HA 0.000 nan 4.740 nan 0.000 0.220 104 N C 0.000 175.579 175.510 0.115 0.000 1.280 104 N CA 0.000 53.100 53.050 0.083 0.000 0.885 104 N CB 0.000 38.536 38.487 0.081 0.000 1.341 105 Y N 3.130 123.455 120.300 0.042 0.000 2.996 105 Y HA -0.067 4.491 4.550 0.013 0.000 0.347 105 Y C 1.065 177.013 175.900 0.079 0.000 1.276 105 Y CA 1.358 59.493 58.100 0.059 0.000 1.601 105 Y CB 0.167 38.666 38.460 0.065 0.000 1.193 105 Y HN 0.282 nan 8.280 nan 0.000 0.582 106 M N 6.065 125.364 119.600 -0.502 0.000 2.502 106 M HA 0.255 4.744 4.480 0.016 0.000 0.351 106 M C 0.932 176.922 176.300 -0.517 0.000 1.118 106 M CA 0.110 55.180 55.300 -0.384 0.000 0.952 106 M CB 0.381 32.891 32.600 -0.151 0.000 1.424 106 M HN 0.840 nan 8.290 nan 0.000 0.529 107 G N 1.117 109.188 108.800 -1.215 0.000 2.611 107 G HA2 0.210 4.179 3.960 0.016 0.000 0.273 107 G HA3 0.210 4.179 3.960 0.016 0.000 0.273 107 G C -0.626 174.159 174.900 -0.192 0.000 1.305 107 G CA -0.172 44.561 45.100 -0.611 0.000 1.010 107 G HN 0.342 nan 8.290 nan 0.000 0.509 108 N N -0.479 118.207 118.700 -0.024 0.000 2.549 108 N HA 0.298 5.047 4.740 0.016 0.000 0.290 108 N C -1.811 173.605 175.510 -0.157 0.000 1.122 108 N CA -1.847 51.111 53.050 -0.152 0.000 0.885 108 N CB 2.462 40.843 38.487 -0.176 0.000 1.455 108 N HN 0.087 nan 8.380 nan 0.000 0.521 109 P HA -0.018 nan 4.420 nan 0.000 0.230 109 P C 0.662 177.739 177.300 -0.373 0.000 1.158 109 P CA 0.740 63.681 63.100 -0.265 0.000 0.769 109 P CB 0.119 31.626 31.700 -0.322 0.000 0.807 110 W N 0.508 121.581 121.300 -0.378 0.000 2.905 110 W HA 0.005 4.668 4.660 0.005 0.000 0.251 110 W C 2.293 178.791 176.519 -0.035 0.000 1.305 110 W CA 0.852 58.073 57.345 -0.206 0.000 1.465 110 W CB -1.025 28.259 29.460 -0.293 0.000 1.122 110 W HN -0.095 nan 8.180 nan 0.000 0.659 111 T N 0.392 115.012 114.554 0.109 0.000 2.624 111 T HA -0.319 4.041 4.350 0.016 0.000 0.268 111 T C 1.466 176.250 174.700 0.139 0.000 1.041 111 T CA 2.021 64.190 62.100 0.115 0.000 1.159 111 T CB -0.320 68.584 68.868 0.060 0.000 0.863 111 T HN 0.073 nan 8.240 nan 0.000 0.434 112 E N 0.057 120.324 120.200 0.111 0.000 2.051 112 E HA -0.124 4.235 4.350 0.016 0.000 0.192 112 E C 1.885 178.575 176.600 0.150 0.000 0.991 112 E CA 1.134 57.595 56.400 0.103 0.000 0.799 112 E CB -0.505 29.236 29.700 0.069 0.000 0.748 112 E HN 0.637 nan 8.360 nan 0.000 0.449 113 Y N -0.338 120.032 120.300 0.117 0.000 2.207 113 Y HA -0.195 4.369 4.550 0.023 0.000 0.287 113 Y C 1.700 177.784 175.900 0.306 0.000 1.156 113 Y CA 1.680 59.900 58.100 0.201 0.000 1.182 113 Y CB 0.103 38.704 38.460 0.235 0.000 0.979 113 Y HN 0.119 nan 8.280 nan 0.000 0.521 114 M N -0.773 119.084 119.600 0.427 0.000 2.495 114 M HA 0.164 4.653 4.480 0.016 0.000 0.237 114 M C 2.208 178.678 176.300 0.282 0.000 1.131 114 M CA 0.756 56.336 55.300 0.466 0.000 1.032 114 M CB -1.132 31.728 32.600 0.434 0.000 1.513 114 M HN 0.409 nan 8.290 nan 0.000 0.488 115 A N 1.966 124.876 122.820 0.151 0.000 1.917 115 A HA -0.225 4.104 4.320 0.016 0.000 0.219 115 A C 2.123 179.735 177.584 0.047 0.000 1.182 115 A CA 2.210 54.303 52.037 0.093 0.000 0.633 115 A CB -0.621 18.413 19.000 0.058 0.000 0.819 115 A HN 0.637 nan 8.150 nan 0.000 0.448 116 K N -1.725 118.628 120.400 -0.078 0.000 2.504 116 K HA -0.045 4.284 4.320 0.016 0.000 0.195 116 K C 0.818 177.208 176.600 -0.350 0.000 1.036 116 K CA 1.314 57.467 56.287 -0.224 0.000 0.984 116 K CB -0.426 31.863 32.500 -0.351 0.000 0.788 116 K HN 0.560 nan 8.250 nan 0.000 0.488 117 Y N 0.405 120.837 120.300 0.219 0.000 2.458 117 Y HA 0.143 4.706 4.550 0.023 0.000 0.256 117 Y C 0.302 176.428 175.900 0.378 0.000 1.159 117 Y CA -0.675 57.624 58.100 0.332 0.000 1.261 117 Y CB 0.368 39.006 38.460 0.296 0.000 1.119 117 Y HN 0.086 nan 8.280 nan 0.000 0.524 118 D N 1.394 121.977 120.400 0.305 0.000 2.608 118 D HA 0.088 4.737 4.640 0.016 0.000 0.224 118 D C 1.189 177.652 176.300 0.271 0.000 1.123 118 D CA 0.278 54.444 54.000 0.277 0.000 1.030 118 D CB -0.349 40.553 40.800 0.169 0.000 1.093 118 D HN 0.320 nan 8.370 nan 0.000 0.497 119 I N 0.667 121.458 120.570 0.369 0.000 2.226 119 I HA -0.212 3.967 4.170 0.016 0.000 0.245 119 I C 2.186 178.410 176.117 0.177 0.000 1.100 119 I CA 0.790 62.204 61.300 0.189 0.000 1.374 119 I CB -0.108 37.864 38.000 -0.046 0.000 1.057 119 I HN 0.386 nan 8.210 nan 0.000 0.413 120 E N 1.001 121.322 120.200 0.201 0.000 2.209 120 E HA -0.238 4.122 4.350 0.016 0.000 0.196 120 E C 1.898 178.581 176.600 0.138 0.000 0.993 120 E CA 1.183 57.682 56.400 0.165 0.000 0.819 120 E CB 0.234 30.038 29.700 0.172 0.000 0.745 120 E HN 0.433 nan 8.360 nan 0.000 0.477 121 E N -0.108 120.175 120.200 0.138 0.000 2.045 121 E HA -0.098 4.262 4.350 0.016 0.000 0.190 121 E C 2.437 179.095 176.600 0.098 0.000 0.968 121 E CA 1.326 57.787 56.400 0.101 0.000 0.813 121 E CB -0.316 29.438 29.700 0.089 0.000 0.780 121 E HN 0.342 nan 8.360 nan 0.000 0.455 122 V N -0.201 119.782 119.914 0.116 0.000 2.427 122 V HA -0.208 3.922 4.120 0.016 0.000 0.248 122 V C 2.292 178.466 176.094 0.134 0.000 1.051 122 V CA 2.156 64.523 62.300 0.111 0.000 1.048 122 V CB -0.835 31.053 31.823 0.108 0.000 0.666 122 V HN 0.155 nan 8.190 nan 0.000 0.456 123 H N 1.207 120.305 119.070 0.047 0.000 2.344 123 H HA 0.333 4.899 4.556 0.016 0.000 0.307 123 H C 1.937 177.288 175.328 0.039 0.000 1.057 123 H CA 1.546 57.613 56.048 0.032 0.000 1.373 123 H CB -0.101 29.666 29.762 0.009 0.000 1.421 123 H HN 0.542 nan 8.280 nan 0.000 0.532 124 G N -0.349 108.499 108.800 0.079 0.000 2.189 124 G HA2 -0.290 3.679 3.960 0.016 0.000 0.267 124 G HA3 -0.290 3.679 3.960 0.016 0.000 0.267 124 G C 0.431 175.352 174.900 0.035 0.000 0.975 124 G CA 0.924 46.059 45.100 0.058 0.000 0.644 124 G HN 0.741 nan 8.290 nan 0.000 0.537 125 S N -1.488 114.188 115.700 -0.039 0.000 2.697 125 S HA 0.775 5.255 4.470 0.016 0.000 0.289 125 S C 0.823 175.487 174.600 0.107 0.000 1.149 125 S CA 0.621 58.800 58.200 -0.035 0.000 0.850 125 S CB 1.077 64.181 63.200 -0.161 0.000 1.151 125 S HN 1.633 nan 8.310 nan 0.000 0.491 126 G N 0.559 109.375 108.800 0.027 0.000 2.720 126 G HA2 0.346 4.316 3.960 0.016 0.000 0.237 126 G HA3 0.346 4.316 3.960 0.016 0.000 0.237 126 G C 0.348 175.290 174.900 0.070 0.000 1.239 126 G CA 0.103 45.209 45.100 0.010 0.000 0.847 126 G HN 0.667 nan 8.290 nan 0.000 0.593 127 I N -0.584 119.940 120.570 -0.076 0.000 3.739 127 I HA 0.159 4.338 4.170 0.016 0.000 0.272 127 I C 2.640 178.611 176.117 -0.244 0.000 1.167 127 I CA -0.354 60.872 61.300 -0.124 0.000 1.386 127 I CB -0.092 37.766 38.000 -0.235 0.000 1.490 127 I HN 0.499 nan 8.210 nan 0.000 0.452 128 R N 1.047 121.236 120.500 -0.519 0.000 2.083 128 R HA -0.035 4.315 4.340 0.016 0.000 0.237 128 R C -0.051 176.025 176.300 -0.372 0.000 1.137 128 R CA 1.207 56.827 56.100 -0.801 0.000 0.951 128 R CB 0.282 30.116 30.300 -0.776 0.000 0.851 128 R HN 0.110 nan 8.270 nan 0.000 0.434 129 V N 1.257 121.016 119.914 -0.259 0.000 2.524 129 V HA 0.131 4.260 4.120 0.016 0.000 0.297 129 V C -1.389 174.639 176.094 -0.109 0.000 1.035 129 V CA -0.947 61.246 62.300 -0.179 0.000 0.867 129 V CB 1.668 33.397 31.823 -0.157 0.000 1.004 129 V HN 0.105 nan 8.190 nan 0.000 0.426 130 D N 5.349 125.708 120.400 -0.067 0.000 2.441 130 D HA 0.512 5.161 4.640 0.016 0.000 0.231 130 D C -0.466 175.835 176.300 0.002 0.000 1.073 130 D CA -0.129 53.870 54.000 -0.002 0.000 0.850 130 D CB 1.276 42.124 40.800 0.080 0.000 1.062 130 D HN 0.457 nan 8.370 nan 0.000 0.524 131 L N 3.595 124.806 121.223 -0.020 0.000 2.725 131 L HA 0.384 4.734 4.340 0.016 0.000 0.270 131 L C 1.666 178.518 176.870 -0.030 0.000 1.422 131 L CA -0.572 54.258 54.840 -0.016 0.000 0.770 131 L CB 1.565 43.622 42.059 -0.004 0.000 1.081 131 L HN 0.503 nan 8.230 nan 0.000 0.527 132 G N -0.306 108.463 108.800 -0.052 0.000 2.448 132 G HA2 -0.045 3.924 3.960 0.016 0.000 0.218 132 G HA3 -0.045 3.924 3.960 0.016 0.000 0.218 132 G C 0.525 175.395 174.900 -0.049 0.000 1.135 132 G CA 0.413 45.464 45.100 -0.081 0.000 0.784 132 G HN 0.400 nan 8.290 nan 0.000 0.543 133 E N -0.122 120.057 120.200 -0.034 0.000 2.281 133 E HA 0.384 4.744 4.350 0.016 0.000 0.262 133 E C -1.355 175.247 176.600 0.004 0.000 0.933 133 E CA -0.782 55.610 56.400 -0.013 0.000 0.809 133 E CB 1.606 31.287 29.700 -0.032 0.000 1.242 133 E HN 0.034 nan 8.360 nan 0.000 0.418 134 D N 0.622 121.038 120.400 0.027 0.000 2.362 134 D HA 0.522 5.171 4.640 0.016 0.000 0.247 134 D C -1.082 175.257 176.300 0.064 0.000 1.050 134 D CA -0.398 53.636 54.000 0.057 0.000 0.839 134 D CB 1.969 42.802 40.800 0.055 0.000 1.283 134 D HN 0.411 nan 8.370 nan 0.000 0.477 135 A N 1.422 124.319 122.820 0.127 0.000 2.384 135 A HA 0.443 4.773 4.320 0.016 0.000 0.312 135 A C -0.323 177.366 177.584 0.176 0.000 1.113 135 A CA -0.709 51.415 52.037 0.145 0.000 0.779 135 A CB 2.027 21.130 19.000 0.172 0.000 1.307 135 A HN 0.446 nan 8.150 nan 0.000 0.436 136 E N 1.298 121.568 120.200 0.118 0.000 2.200 136 E HA 0.496 4.855 4.350 0.016 0.000 0.283 136 E C -1.547 175.125 176.600 0.120 0.000 1.015 136 E CA -0.150 56.298 56.400 0.081 0.000 0.819 136 E CB 1.232 30.955 29.700 0.037 0.000 1.081 136 E HN 0.332 nan 8.360 nan 0.000 0.397 137 V N 3.109 123.106 119.914 0.138 0.000 2.531 137 V HA 0.386 4.515 4.120 0.016 0.000 0.301 137 V C 0.320 176.473 176.094 0.100 0.000 1.034 137 V CA -0.282 62.093 62.300 0.125 0.000 0.865 137 V CB 1.130 33.031 31.823 0.130 0.000 0.995 137 V HN 0.887 nan 8.190 nan 0.000 0.424 138 A N 3.982 126.839 122.820 0.063 0.000 2.596 138 A HA 0.019 4.349 4.320 0.016 0.000 0.300 138 A C 1.874 179.476 177.584 0.030 0.000 1.495 138 A CA 1.589 53.654 52.037 0.047 0.000 0.769 138 A CB -1.450 17.583 19.000 0.055 0.000 1.047 138 A HN 2.686 nan 8.150 nan 0.000 0.436 139 G N -2.529 106.279 108.800 0.013 0.000 2.320 139 G HA2 -0.145 3.825 3.960 0.016 0.000 0.242 139 G HA3 -0.145 3.825 3.960 0.016 0.000 0.242 139 G C 0.537 175.405 174.900 -0.052 0.000 1.033 139 G CA 0.831 45.923 45.100 -0.013 0.000 0.620 139 G HN 1.870 nan 8.290 nan 0.000 0.517 140 T N 1.304 115.809 114.554 -0.082 0.000 2.875 140 T HA 0.568 4.928 4.350 0.016 0.000 0.284 140 T C -0.027 174.445 174.700 -0.379 0.000 0.995 140 T CA -0.088 61.866 62.100 -0.243 0.000 1.060 140 T CB 2.016 70.687 68.868 -0.328 0.000 0.967 140 T HN 0.422 nan 8.240 nan 0.000 0.476 141 Q N 2.104 121.666 119.800 -0.397 0.000 2.303 141 Q HA 0.391 4.741 4.340 0.016 0.000 0.257 141 Q C -1.599 174.161 176.000 -0.399 0.000 0.941 141 Q CA -0.517 55.122 55.803 -0.272 0.000 0.931 141 Q CB 0.545 29.210 28.738 -0.121 0.000 1.215 141 Q HN 0.669 nan 8.270 nan 0.000 0.437 142 Y N 1.590 121.933 120.300 0.071 0.000 2.485 142 Y HA 0.458 5.017 4.550 0.015 0.000 0.345 142 Y C 0.027 175.998 175.900 0.118 0.000 0.998 142 Y CA -1.118 57.041 58.100 0.099 0.000 1.059 142 Y CB 1.487 40.020 38.460 0.123 0.000 1.234 142 Y HN 0.460 nan 8.280 nan 0.000 0.461 143 R N 3.056 123.705 120.500 0.248 0.000 2.582 143 R HA 0.693 5.043 4.340 0.016 0.000 0.271 143 R C -1.001 175.361 176.300 0.103 0.000 1.078 143 R CA -0.615 55.566 56.100 0.134 0.000 1.127 143 R CB 0.618 30.971 30.300 0.088 0.000 1.038 143 R HN 0.728 nan 8.270 nan 0.000 0.500 144 L N -1.706 119.510 121.223 -0.011 0.000 2.622 144 L HA 0.648 4.997 4.340 0.016 0.000 0.258 144 L C -2.968 173.846 176.870 -0.093 0.000 0.996 144 L CA -2.918 51.846 54.840 -0.126 0.000 0.858 144 L CB 2.353 44.161 42.059 -0.418 0.000 1.449 144 L HN 0.310 nan 8.230 nan 0.000 0.411 145 P HA 0.195 nan 4.420 nan 0.000 0.269 145 P C -0.183 177.072 177.300 -0.075 0.000 1.215 145 P CA -0.076 63.017 63.100 -0.012 0.000 0.780 145 P CB 0.977 32.733 31.700 0.095 0.000 0.898 146 S N -0.691 114.965 115.700 -0.073 0.000 3.041 146 S HA 0.264 4.743 4.470 0.016 0.000 0.244 146 S C 0.551 175.051 174.600 -0.166 0.000 0.837 146 S CA -0.498 57.639 58.200 -0.105 0.000 1.206 146 S CB -0.704 62.444 63.200 -0.087 0.000 1.218 146 S HN 0.533 nan 8.310 nan 0.000 0.591 147 G N 1.546 110.220 108.800 -0.211 0.000 2.378 147 G HA2 0.351 4.321 3.960 0.016 0.000 0.255 147 G HA3 0.351 4.321 3.960 0.016 0.000 0.255 147 G C 0.427 175.148 174.900 -0.298 0.000 1.270 147 G CA -0.581 44.197 45.100 -0.537 0.000 0.876 147 G HN 0.389 nan 8.290 nan 0.000 0.521 148 K N 0.694 120.917 120.400 -0.294 0.000 2.439 148 K HA 0.022 4.352 4.320 0.016 0.000 0.197 148 K C 0.395 177.044 176.600 0.080 0.000 1.041 148 K CA 0.274 56.531 56.287 -0.049 0.000 0.970 148 K CB 0.047 32.541 32.500 -0.011 0.000 0.773 148 K HN 0.414 nan 8.250 nan 0.000 0.479 149 c N 1.120 119.858 118.600 0.230 0.000 2.493 149 c HA 0.400 4.980 4.570 0.016 0.000 0.326 149 c C -2.445 171.675 174.090 0.051 0.000 1.200 149 c CA -2.094 54.358 56.329 0.205 0.000 1.739 149 c CB 1.452 44.121 42.510 0.267 0.000 2.300 149 c HN 0.122 nan 8.230 nan 0.000 0.500 150 P HA 0.166 nan 4.420 nan 0.000 0.268 150 P C -0.938 176.109 177.300 -0.422 0.000 1.205 150 P CA 0.046 62.841 63.100 -0.508 0.000 0.771 150 P CB 0.319 31.336 31.700 -1.138 0.000 0.858 151 V N 4.862 124.602 119.914 -0.290 0.000 2.304 151 V HA 0.237 4.366 4.120 0.016 0.000 0.269 151 V C 0.057 176.034 176.094 -0.195 0.000 1.036 151 V CA -0.323 61.889 62.300 -0.146 0.000 0.840 151 V CB -0.881 30.964 31.823 0.035 0.000 1.036 151 V HN 0.399 nan 8.190 nan 0.000 0.466 152 F N 3.447 123.392 119.950 -0.008 0.000 2.504 152 F HA 0.520 5.057 4.527 0.017 0.000 0.369 152 F C 1.524 177.256 175.800 -0.112 0.000 1.082 152 F CA 1.392 59.388 58.000 -0.008 0.000 1.216 152 F CB 1.018 40.061 39.000 0.072 0.000 1.108 152 F HN 0.713 nan 8.300 nan 0.000 0.554 153 G N 2.299 111.146 108.800 0.078 0.000 2.213 153 G HA2 -0.291 3.678 3.960 0.016 0.000 0.236 153 G HA3 -0.291 3.678 3.960 0.016 0.000 0.236 153 G C 0.264 175.151 174.900 -0.022 0.000 0.991 153 G CA -0.137 44.947 45.100 -0.028 0.000 0.629 153 G HN 0.609 nan 8.290 nan 0.000 0.517 154 K N 0.933 121.281 120.400 -0.085 0.000 2.249 154 K HA 0.576 4.906 4.320 0.016 0.000 0.280 154 K C 0.656 177.155 176.600 -0.168 0.000 1.033 154 K CA 0.346 56.510 56.287 -0.204 0.000 0.946 154 K CB 0.567 32.934 32.500 -0.221 0.000 1.005 154 K HN 0.513 nan 8.250 nan 0.000 0.469 155 G N 2.881 111.373 108.800 -0.514 0.000 2.827 155 G HA2 0.505 4.474 3.960 0.016 0.000 0.296 155 G HA3 0.505 4.474 3.960 0.016 0.000 0.296 155 G C -1.385 172.711 174.900 -1.340 0.000 1.362 155 G CA -0.746 43.525 45.100 -1.381 0.000 0.809 155 G HN 0.466 nan 8.290 nan 0.000 0.522 156 I N 0.791 120.124 120.570 -2.062 0.000 2.433 156 I HA 0.439 4.619 4.170 0.016 0.000 0.292 156 I C -0.414 175.317 176.117 -0.643 0.000 1.001 156 I CA -0.643 60.006 61.300 -1.086 0.000 1.119 156 I CB 1.559 38.844 38.000 -1.192 0.000 1.289 156 I HN 0.290 nan 8.210 nan 0.000 0.438 157 I N 5.982 126.449 120.570 -0.172 0.000 2.321 157 I HA 0.302 4.481 4.170 0.016 0.000 0.291 157 I C -0.156 175.964 176.117 0.006 0.000 0.998 157 I CA -0.742 60.571 61.300 0.023 0.000 1.227 157 I CB 1.496 39.538 38.000 0.070 0.000 1.368 157 I HN 0.232 nan 8.210 nan 0.000 0.466 158 I N 6.098 126.681 120.570 0.021 0.000 2.342 158 I HA 0.241 4.420 4.170 0.016 0.000 0.291 158 I C 0.525 176.715 176.117 0.122 0.000 1.010 158 I CA -0.533 60.815 61.300 0.081 0.000 1.308 158 I CB 0.445 38.486 38.000 0.068 0.000 1.400 158 I HN 0.489 nan 8.210 nan 0.000 0.488 159 E N 5.282 125.574 120.200 0.154 0.000 2.266 159 E HA 0.130 4.490 4.350 0.016 0.000 0.277 159 E C 0.149 176.832 176.600 0.138 0.000 1.018 159 E CA -0.560 55.910 56.400 0.117 0.000 0.840 159 E CB 0.935 30.690 29.700 0.091 0.000 1.082 159 E HN 0.460 nan 8.360 nan 0.000 0.395 160 N N 1.460 120.221 118.700 0.101 0.000 2.669 160 N HA -0.209 4.540 4.740 0.016 0.000 0.266 160 N C -1.295 174.292 175.510 0.128 0.000 1.024 160 N CA 0.633 53.742 53.050 0.099 0.000 0.766 160 N CB -0.321 38.220 38.487 0.090 0.000 0.898 160 N HN 0.344 nan 8.380 nan 0.000 0.548 161 S N -0.027 115.747 115.700 0.124 0.000 2.537 161 S HA 0.360 4.840 4.470 0.016 0.000 0.270 161 S C 0.670 175.330 174.600 0.099 0.000 1.142 161 S CA -0.785 57.493 58.200 0.131 0.000 0.870 161 S CB 1.191 64.507 63.200 0.195 0.000 1.112 161 S HN 0.340 nan 8.310 nan 0.000 0.466 162 N N 1.421 120.172 118.700 0.084 0.000 2.216 162 N HA -0.027 4.722 4.740 0.016 0.000 0.183 162 N C 0.911 176.463 175.510 0.070 0.000 1.017 162 N CA 1.264 54.352 53.050 0.064 0.000 0.861 162 N CB -0.572 37.946 38.487 0.052 0.000 0.986 162 N HN 0.829 nan 8.380 nan 0.000 0.428 163 T N 0.255 114.863 114.554 0.090 0.000 2.870 163 T HA 0.221 4.580 4.350 0.016 0.000 0.300 163 T C 0.635 175.393 174.700 0.097 0.000 0.989 163 T CA -0.661 61.490 62.100 0.085 0.000 1.139 163 T CB 0.634 69.571 68.868 0.114 0.000 0.920 163 T HN 0.219 nan 8.240 nan 0.000 0.537 164 T N 1.678 116.271 114.554 0.065 0.000 2.874 164 T HA 0.359 4.718 4.350 0.016 0.000 0.281 164 T C 0.995 175.733 174.700 0.063 0.000 0.994 164 T CA -0.686 61.477 62.100 0.105 0.000 1.015 164 T CB 0.525 69.445 68.868 0.086 0.000 1.028 164 T HN 0.732 nan 8.240 nan 0.000 0.523 165 F N -0.077 119.791 119.950 -0.136 0.000 2.558 165 F HA 0.283 4.819 4.527 0.016 0.000 0.298 165 F C 1.324 177.005 175.800 -0.199 0.000 1.119 165 F CA 0.260 58.095 58.000 -0.275 0.000 1.451 165 F CB -0.562 38.072 39.000 -0.610 0.000 1.091 165 F HN 0.324 nan 8.300 nan 0.000 0.563 166 L N 0.632 121.323 121.223 -0.886 0.000 2.591 166 L HA 0.143 4.493 4.340 0.016 0.000 0.228 166 L C 0.467 177.110 176.870 -0.378 0.000 1.133 166 L CA -0.110 54.220 54.840 -0.851 0.000 0.880 166 L CB -0.818 40.429 42.059 -1.353 0.000 1.033 166 L HN -0.005 nan 8.230 nan 0.000 0.450 167 T N 2.094 116.508 114.554 -0.233 0.000 2.853 167 T HA 0.119 4.478 4.350 0.016 0.000 0.298 167 T C -2.224 172.496 174.700 0.033 0.000 0.978 167 T CA -0.893 61.141 62.100 -0.111 0.000 1.152 167 T CB 0.472 69.291 68.868 -0.082 0.000 0.914 167 T HN -0.104 nan 8.240 nan 0.000 0.539 168 P HA -0.021 nan 4.420 nan 0.000 0.264 168 P C 0.345 177.703 177.300 0.098 0.000 1.173 168 P CA -0.195 62.976 63.100 0.118 0.000 0.761 168 P CB 0.364 32.157 31.700 0.155 0.000 0.794 169 V N 3.235 123.179 119.914 0.049 0.000 3.061 169 V HA 0.080 4.210 4.120 0.016 0.000 0.306 169 V C 0.508 176.600 176.094 -0.004 0.000 1.118 169 V CA 0.179 62.503 62.300 0.039 0.000 1.231 169 V CB 0.237 32.024 31.823 -0.061 0.000 0.956 169 V HN 0.715 nan 8.190 nan 0.000 0.499 170 A N 4.447 127.271 122.820 0.006 0.000 2.491 170 A HA 0.441 4.770 4.320 0.016 0.000 0.261 170 A C 0.848 178.390 177.584 -0.069 0.000 1.101 170 A CA 0.646 52.668 52.037 -0.025 0.000 0.772 170 A CB 0.047 19.018 19.000 -0.050 0.000 1.043 170 A HN 1.060 nan 8.150 nan 0.000 0.501 171 T N 0.748 115.267 114.554 -0.060 0.000 3.009 171 T HA 0.411 4.770 4.350 0.016 0.000 0.267 171 T C 0.940 175.609 174.700 -0.052 0.000 0.942 171 T CA 0.575 62.630 62.100 -0.075 0.000 0.883 171 T CB 0.383 69.196 68.868 -0.093 0.000 1.192 171 T HN 2.122 nan 8.240 nan 0.000 0.524 172 G N 2.157 110.935 108.800 -0.035 0.000 2.452 172 G HA2 -0.218 3.751 3.960 0.016 0.000 0.275 172 G HA3 -0.218 3.751 3.960 0.016 0.000 0.275 172 G C -0.044 174.840 174.900 -0.028 0.000 1.131 172 G CA 0.403 45.487 45.100 -0.026 0.000 1.031 172 G HN 0.528 nan 8.290 nan 0.000 0.511 173 N N -1.305 117.379 118.700 -0.027 0.000 2.936 173 N HA 0.094 4.844 4.740 0.016 0.000 0.165 173 N C 1.918 177.398 175.510 -0.051 0.000 1.621 173 N CA 0.458 53.482 53.050 -0.042 0.000 1.214 173 N CB 0.325 38.777 38.487 -0.058 0.000 0.959 173 N HN 0.256 nan 8.380 nan 0.000 0.573 174 Q N -0.561 119.186 119.800 -0.088 0.000 2.390 174 Q HA 0.197 4.546 4.340 0.016 0.000 0.216 174 Q C -0.590 175.337 176.000 -0.122 0.000 0.916 174 Q CA 1.099 56.792 55.803 -0.183 0.000 0.911 174 Q CB -0.008 28.515 28.738 -0.358 0.000 1.035 174 Q HN 0.364 nan 8.270 nan 0.000 0.541 175 Y N 1.542 121.843 120.300 0.002 0.000 2.944 175 Y HA 0.470 5.029 4.550 0.016 0.000 0.335 175 Y C 0.375 176.286 175.900 0.019 0.000 1.075 175 Y CA -1.732 56.374 58.100 0.011 0.000 1.240 175 Y CB 0.585 39.053 38.460 0.014 0.000 1.167 175 Y HN 0.074 nan 8.280 nan 0.000 0.555 176 L N -0.120 121.222 121.223 0.198 0.000 2.072 176 L HA -0.285 4.065 4.340 0.016 0.000 0.487 176 L C 0.295 177.214 176.870 0.082 0.000 0.716 176 L CA 0.977 55.892 54.840 0.125 0.000 3.179 176 L CB -1.052 41.072 42.059 0.109 0.000 0.702 176 L HN 0.612 nan 8.230 nan 0.000 0.758 177 K N 1.120 121.562 120.400 0.071 0.000 7.055 177 K HA -0.178 4.151 4.320 0.016 0.000 0.623 177 K C 0.611 177.242 176.600 0.052 0.000 2.571 177 K CA 1.644 57.956 56.287 0.042 0.000 1.982 177 K CB -0.686 31.829 32.500 0.026 0.000 2.344 177 K HN 0.597 nan 8.250 nan 0.000 0.202 178 D N 0.750 121.163 120.400 0.022 0.000 2.593 178 D HA -0.237 4.413 4.640 0.016 0.000 0.176 178 D C 0.822 177.189 176.300 0.111 0.000 1.580 178 D CA 3.590 57.600 54.000 0.017 0.000 1.831 178 D CB -1.346 39.492 40.800 0.064 0.000 1.384 178 D HN 1.972 nan 8.370 nan 0.000 0.479 179 G N -0.257 108.637 108.800 0.158 0.000 2.801 179 G HA2 0.101 4.071 3.960 0.016 0.000 0.244 179 G HA3 0.101 4.071 3.960 0.016 0.000 0.244 179 G C 0.462 175.572 174.900 0.350 0.000 1.385 179 G CA 0.800 46.021 45.100 0.202 0.000 0.894 179 G HN 1.098 nan 8.290 nan 0.000 0.562 180 G N -2.686 106.296 108.800 0.302 0.000 3.310 180 G HA2 0.619 4.589 3.960 0.016 0.000 0.176 180 G HA3 0.619 4.589 3.960 0.016 0.000 0.176 180 G C 0.189 175.379 174.900 0.483 0.000 1.307 180 G CA 0.468 45.792 45.100 0.374 0.000 0.935 180 G HN 0.643 nan 8.290 nan 0.000 0.628 181 F N 1.036 120.997 119.950 0.018 0.000 2.728 181 F HA 0.580 5.117 4.527 0.016 0.000 0.314 181 F C 1.387 177.220 175.800 0.056 0.000 1.094 181 F CA -0.594 57.422 58.000 0.027 0.000 1.217 181 F CB 0.392 39.400 39.000 0.013 0.000 1.056 181 F HN 0.368 nan 8.300 nan 0.000 0.577 182 A N -0.109 122.819 122.820 0.181 0.000 2.302 182 A HA 0.399 4.728 4.320 0.016 0.000 0.285 182 A C -0.419 177.229 177.584 0.107 0.000 1.105 182 A CA -0.401 51.721 52.037 0.141 0.000 0.816 182 A CB -0.094 18.958 19.000 0.088 0.000 1.067 182 A HN 0.070 nan 8.150 nan 0.000 0.489 183 F N 2.485 122.442 119.950 0.011 0.000 2.629 183 F HA 0.142 4.678 4.527 0.015 0.000 0.377 183 F C -1.205 174.545 175.800 -0.084 0.000 1.101 183 F CA -0.399 57.552 58.000 -0.081 0.000 1.301 183 F CB 0.458 39.400 39.000 -0.097 0.000 1.062 183 F HN 0.385 nan 8.300 nan 0.000 0.583 184 P HA 0.132 nan 4.420 nan 0.000 0.272 184 P C -2.659 174.663 177.300 0.036 0.000 1.240 184 P CA -1.366 61.709 63.100 -0.041 0.000 0.791 184 P CB -0.079 31.528 31.700 -0.156 0.000 0.978 185 P HA 0.121 nan 4.420 nan 0.000 0.267 185 P C -0.138 177.163 177.300 0.001 0.000 1.200 185 P CA 0.523 63.623 63.100 -0.000 0.000 0.772 185 P CB 0.120 31.794 31.700 -0.043 0.000 0.855 186 T N -1.498 113.056 114.554 0.001 0.000 2.865 186 T HA 0.503 4.862 4.350 0.016 0.000 0.294 186 T C -0.928 173.767 174.700 -0.007 0.000 1.119 186 T CA -0.898 61.202 62.100 0.001 0.000 1.007 186 T CB 1.703 70.575 68.868 0.008 0.000 1.225 186 T HN 0.178 nan 8.240 nan 0.000 0.515 187 E N 2.669 122.868 120.200 -0.003 0.000 2.182 187 E HA 0.416 4.775 4.350 0.016 0.000 0.258 187 E C -2.027 174.580 176.600 0.011 0.000 0.879 187 E CA -1.460 54.940 56.400 0.001 0.000 0.754 187 E CB 1.670 31.369 29.700 -0.001 0.000 1.162 187 E HN 0.643 nan 8.360 nan 0.000 0.419 188 P HA 0.216 nan 4.420 nan 0.000 0.274 188 P C -0.449 176.849 177.300 -0.003 0.000 1.246 188 P CA -0.736 62.375 63.100 0.019 0.000 0.795 188 P CB 0.924 32.656 31.700 0.054 0.000 1.006 189 L N 1.811 123.026 121.223 -0.012 0.000 2.325 189 L HA 0.101 4.451 4.340 0.016 0.000 0.284 189 L C 1.169 178.001 176.870 -0.063 0.000 1.089 189 L CA 0.239 55.060 54.840 -0.032 0.000 0.836 189 L CB 0.236 42.279 42.059 -0.027 0.000 1.184 189 L HN 0.261 nan 8.230 nan 0.000 0.444 190 M N 1.701 121.252 119.600 -0.082 0.000 2.492 190 M HA 0.217 4.707 4.480 0.016 0.000 0.255 190 M C 0.458 176.760 176.300 0.004 0.000 1.139 190 M CA 0.382 55.633 55.300 -0.082 0.000 1.096 190 M CB -0.327 32.169 32.600 -0.173 0.000 1.360 190 M HN 0.632 nan 8.290 nan 0.000 0.480 191 S N 1.143 116.814 115.700 -0.049 0.000 2.546 191 S HA 0.588 5.068 4.470 0.016 0.000 0.272 191 S C -2.716 171.872 174.600 -0.019 0.000 1.140 191 S CA -1.082 57.095 58.200 -0.038 0.000 0.920 191 S CB 2.087 65.267 63.200 -0.033 0.000 1.083 191 S HN -0.063 nan 8.310 nan 0.000 0.476 192 P HA 0.376 nan 4.420 nan 0.000 0.274 192 P C -1.007 176.175 177.300 -0.196 0.000 1.246 192 P CA -0.547 62.412 63.100 -0.235 0.000 0.795 192 P CB 0.546 31.928 31.700 -0.530 0.000 1.006 193 M N 0.722 120.183 119.600 -0.232 0.000 2.378 193 M HA 0.273 4.762 4.480 0.016 0.000 0.289 193 M C -0.004 176.193 176.300 -0.173 0.000 1.136 193 M CA -0.437 54.745 55.300 -0.196 0.000 0.917 193 M CB 2.406 34.842 32.600 -0.274 0.000 1.669 193 M HN 0.457 nan 8.290 nan 0.000 0.461 194 T N 0.464 114.948 114.554 -0.117 0.000 2.788 194 T HA 0.272 4.631 4.350 0.016 0.000 0.280 194 T C 1.088 175.789 174.700 0.002 0.000 0.984 194 T CA -0.839 61.222 62.100 -0.065 0.000 0.972 194 T CB 0.785 69.626 68.868 -0.046 0.000 1.039 194 T HN 0.791 nan 8.240 nan 0.000 0.530 195 L N 0.100 121.368 121.223 0.075 0.000 2.046 195 L HA -0.091 4.258 4.340 0.016 0.000 0.208 195 L C 2.101 179.018 176.870 0.078 0.000 1.077 195 L CA 1.996 56.909 54.840 0.122 0.000 0.747 195 L CB -0.627 41.535 42.059 0.172 0.000 0.896 195 L HN 0.737 nan 8.230 nan 0.000 0.432 196 D N -0.304 120.130 120.400 0.056 0.000 2.144 196 D HA -0.181 4.468 4.640 0.016 0.000 0.200 196 D C 2.069 178.409 176.300 0.066 0.000 0.978 196 D CA 0.989 55.019 54.000 0.050 0.000 0.833 196 D CB 0.055 40.865 40.800 0.017 0.000 0.961 196 D HN 0.406 nan 8.370 nan 0.000 0.470 197 E N -0.126 120.097 120.200 0.039 0.000 2.072 197 E HA -0.102 4.257 4.350 0.016 0.000 0.191 197 E C 2.193 178.838 176.600 0.074 0.000 0.985 197 E CA 0.663 57.093 56.400 0.049 0.000 0.801 197 E CB -0.003 29.687 29.700 -0.017 0.000 0.750 197 E HN 0.236 nan 8.360 nan 0.000 0.452 198 M N 0.139 119.754 119.600 0.025 0.000 2.067 198 M HA -0.171 4.319 4.480 0.016 0.000 0.260 198 M C 2.240 178.688 176.300 0.247 0.000 1.069 198 M CA 1.490 56.837 55.300 0.077 0.000 1.117 198 M CB -0.195 32.427 32.600 0.037 0.000 1.334 198 M HN -0.012 nan 8.290 nan 0.000 0.407 199 R N -1.186 119.425 120.500 0.187 0.000 2.159 199 R HA -0.201 4.148 4.340 0.016 0.000 0.237 199 R C 1.998 178.415 176.300 0.195 0.000 1.131 199 R CA 1.428 57.638 56.100 0.183 0.000 0.982 199 R CB -0.634 29.737 30.300 0.120 0.000 0.868 199 R HN 0.484 nan 8.270 nan 0.000 0.453 200 H N -0.062 119.056 119.070 0.081 0.000 2.355 200 H HA -0.048 4.517 4.556 0.015 0.000 0.303 200 H C 1.682 177.025 175.328 0.025 0.000 1.061 200 H CA 1.214 57.290 56.048 0.045 0.000 1.368 200 H CB -0.317 29.464 29.762 0.032 0.000 1.412 200 H HN 0.082 nan 8.280 nan 0.000 0.523 201 F N 0.152 119.994 119.950 -0.180 0.000 2.120 201 F HA -0.248 4.288 4.527 0.016 0.000 0.300 201 F C 0.909 176.418 175.800 -0.485 0.000 1.095 201 F CA 1.414 59.171 58.000 -0.406 0.000 1.249 201 F CB -0.189 38.495 39.000 -0.526 0.000 0.995 201 F HN 0.215 nan 8.300 nan 0.000 0.480 202 Y N 0.742 121.134 120.300 0.154 0.000 2.625 202 Y HA 0.140 4.699 4.550 0.016 0.000 0.285 202 Y C 1.844 177.745 175.900 0.002 0.000 1.168 202 Y CA -0.271 57.878 58.100 0.081 0.000 1.250 202 Y CB -0.932 37.617 38.460 0.148 0.000 1.130 202 Y HN 0.106 nan 8.280 nan 0.000 0.526 203 K N -0.753 119.659 120.400 0.020 0.000 2.280 203 K HA -0.150 4.180 4.320 0.016 0.000 0.202 203 K C 0.074 176.676 176.600 0.003 0.000 1.047 203 K CA 1.842 58.135 56.287 0.010 0.000 0.942 203 K CB 0.010 32.486 32.500 -0.041 0.000 0.739 203 K HN 0.129 nan 8.250 nan 0.000 0.457 204 D N 0.761 121.149 120.400 -0.021 0.000 2.340 204 D HA -0.006 4.643 4.640 0.016 0.000 0.220 204 D C -0.309 176.013 176.300 0.035 0.000 1.039 204 D CA 0.337 54.331 54.000 -0.010 0.000 0.866 204 D CB 0.039 40.809 40.800 -0.050 0.000 0.913 204 D HN 0.161 nan 8.370 nan 0.000 0.523 205 N N 1.314 120.062 118.700 0.080 0.000 2.558 205 N HA 0.016 4.765 4.740 0.016 0.000 0.242 205 N C 1.135 176.708 175.510 0.105 0.000 0.979 205 N CA -0.180 52.937 53.050 0.113 0.000 0.931 205 N CB 1.040 39.633 38.487 0.177 0.000 1.122 205 N HN -0.005 nan 8.380 nan 0.000 0.508 206 K N 3.051 123.506 120.400 0.092 0.000 2.103 206 K HA -0.226 4.104 4.320 0.016 0.000 0.207 206 K C 1.308 177.964 176.600 0.093 0.000 1.048 206 K CA 1.086 57.421 56.287 0.080 0.000 0.930 206 K CB -0.382 32.161 32.500 0.073 0.000 0.716 206 K HN 0.527 nan 8.250 nan 0.000 0.444 207 Y N 2.404 122.714 120.300 0.017 0.000 2.153 207 Y HA -0.150 4.410 4.550 0.015 0.000 0.289 207 Y C 2.142 178.042 175.900 -0.000 0.000 1.127 207 Y CA 1.367 59.470 58.100 0.005 0.000 1.131 207 Y CB -0.297 38.162 38.460 -0.001 0.000 0.995 207 Y HN -0.146 nan 8.280 nan 0.000 0.505 208 V N 2.230 122.082 119.914 -0.103 0.000 2.343 208 V HA -0.311 3.819 4.120 0.016 0.000 0.247 208 V C 2.322 178.317 176.094 -0.165 0.000 1.051 208 V CA 2.391 64.552 62.300 -0.231 0.000 1.036 208 V CB -0.959 30.791 31.823 -0.122 0.000 0.654 208 V HN 0.543 nan 8.190 nan 0.000 0.451 209 K N 0.530 120.914 120.400 -0.026 0.000 2.442 209 K HA -0.121 4.208 4.320 0.016 0.000 0.198 209 K C 1.176 177.762 176.600 -0.025 0.000 1.042 209 K CA 2.039 58.344 56.287 0.029 0.000 0.958 209 K CB -0.371 32.174 32.500 0.076 0.000 0.766 209 K HN 0.560 nan 8.250 nan 0.000 0.474 210 N N 0.193 118.836 118.700 -0.096 0.000 2.187 210 N HA 0.208 4.957 4.740 0.016 0.000 0.212 210 N C -0.583 174.835 175.510 -0.152 0.000 1.152 210 N CA -0.466 52.527 53.050 -0.095 0.000 0.872 210 N CB 0.434 38.879 38.487 -0.070 0.000 1.025 210 N HN 0.025 nan 8.380 nan 0.000 0.514 211 L N 1.367 122.452 121.223 -0.231 0.000 2.482 211 L HA 0.037 4.386 4.340 0.016 0.000 0.273 211 L C 0.494 177.298 176.870 -0.109 0.000 1.228 211 L CA -0.124 54.574 54.840 -0.236 0.000 0.827 211 L CB 0.219 42.100 42.059 -0.296 0.000 1.099 211 L HN 0.319 nan 8.230 nan 0.000 0.494 212 D N -0.935 119.430 120.400 -0.060 0.000 2.357 212 D HA -0.012 4.638 4.640 0.016 0.000 0.242 212 D C 0.958 177.255 176.300 -0.005 0.000 1.153 212 D CA -0.427 53.576 54.000 0.005 0.000 0.918 212 D CB 0.567 41.413 40.800 0.075 0.000 1.181 212 D HN 0.660 nan 8.370 nan 0.000 0.435 213 E N 0.863 121.031 120.200 -0.052 0.000 2.097 213 E HA -0.263 4.097 4.350 0.016 0.000 0.196 213 E C 1.863 178.217 176.600 -0.410 0.000 1.000 213 E CA 1.085 57.328 56.400 -0.261 0.000 0.804 213 E CB -0.480 28.977 29.700 -0.404 0.000 0.740 213 E HN 0.556 nan 8.360 nan 0.000 0.454 214 L N 0.962 122.041 121.223 -0.239 0.000 2.072 214 L HA -0.081 4.269 4.340 0.016 0.000 0.205 214 L C 2.543 179.347 176.870 -0.110 0.000 1.079 214 L CA 1.606 56.294 54.840 -0.253 0.000 0.752 214 L CB -0.622 41.236 42.059 -0.335 0.000 0.906 214 L HN 0.203 nan 8.230 nan 0.000 0.436 215 T N 0.218 114.804 114.554 0.053 0.000 2.904 215 T HA -0.112 4.248 4.350 0.016 0.000 0.267 215 T C 1.844 176.527 174.700 -0.028 0.000 1.059 215 T CA 0.704 62.833 62.100 0.050 0.000 1.137 215 T CB -0.139 68.807 68.868 0.130 0.000 0.879 215 T HN 0.074 nan 8.240 nan 0.000 0.467 216 L N 1.085 122.270 121.223 -0.064 0.000 2.017 216 L HA -0.027 4.322 4.340 0.016 0.000 0.208 216 L C 2.666 179.514 176.870 -0.036 0.000 1.073 216 L CA 1.441 56.228 54.840 -0.089 0.000 0.745 216 L CB -1.005 41.006 42.059 -0.080 0.000 0.894 216 L HN 0.386 nan 8.230 nan 0.000 0.432 217 c N -1.532 117.051 118.600 -0.028 0.000 2.432 217 c HA -0.157 4.422 4.570 0.016 0.000 0.277 217 c C 3.305 177.419 174.090 0.039 0.000 1.249 217 c CA 1.349 57.706 56.329 0.046 0.000 1.725 217 c CB -0.975 41.573 42.510 0.063 0.000 2.028 217 c HN 0.782 nan 8.230 nan 0.000 0.477 218 S N 0.208 115.895 115.700 -0.022 0.000 2.359 218 S HA -0.174 4.305 4.470 0.016 0.000 0.224 218 S C 2.155 176.743 174.600 -0.019 0.000 1.035 218 S CA 1.434 59.611 58.200 -0.037 0.000 1.018 218 S CB -0.411 62.754 63.200 -0.059 0.000 0.876 218 S HN 0.638 nan 8.310 nan 0.000 0.448 219 R N 0.371 120.859 120.500 -0.021 0.000 2.073 219 R HA -0.055 4.295 4.340 0.016 0.000 0.234 219 R C 2.267 178.546 176.300 -0.035 0.000 1.134 219 R CA 2.010 58.088 56.100 -0.037 0.000 0.952 219 R CB -1.896 28.358 30.300 -0.076 0.000 0.850 219 R HN 0.743 nan 8.270 nan 0.000 0.433 220 H N 0.842 119.845 119.070 -0.113 0.000 2.289 220 H HA -0.068 4.497 4.556 0.015 0.000 0.296 220 H C 1.743 177.064 175.328 -0.011 0.000 1.091 220 H CA 2.339 58.372 56.048 -0.024 0.000 1.274 220 H CB -0.264 29.522 29.762 0.041 0.000 1.364 220 H HN 0.232 nan 8.280 nan 0.000 0.490 221 A N 0.072 122.839 122.820 -0.087 0.000 1.948 221 A HA -0.125 4.205 4.320 0.016 0.000 0.220 221 A C 2.687 180.231 177.584 -0.067 0.000 1.177 221 A CA 1.570 53.538 52.037 -0.115 0.000 0.636 221 A CB -1.475 17.518 19.000 -0.012 0.000 0.815 221 A HN 0.643 nan 8.150 nan 0.000 0.449 222 G N -0.526 108.249 108.800 -0.042 0.000 2.498 222 G HA2 -0.214 3.756 3.960 0.016 0.000 0.219 222 G HA3 -0.214 3.756 3.960 0.016 0.000 0.219 222 G C 1.149 176.049 174.900 0.000 0.000 1.119 222 G CA 0.932 46.026 45.100 -0.010 0.000 0.766 222 G HN 0.544 nan 8.290 nan 0.000 0.552 223 N N -0.068 118.601 118.700 -0.052 0.000 2.412 223 N HA 0.105 4.854 4.740 0.016 0.000 0.184 223 N C 0.682 176.169 175.510 -0.039 0.000 1.101 223 N CA 0.093 53.127 53.050 -0.027 0.000 0.881 223 N CB 0.054 38.538 38.487 -0.005 0.000 0.969 223 N HN 0.161 nan 8.380 nan 0.000 0.459 224 M N 1.460 121.029 119.600 -0.051 0.000 2.184 224 M HA 0.131 4.621 4.480 0.016 0.000 0.351 224 M C -0.208 176.216 176.300 0.208 0.000 1.395 224 M CA -0.329 54.960 55.300 -0.018 0.000 1.117 224 M CB 0.523 33.014 32.600 -0.182 0.000 1.708 224 M HN -0.173 nan 8.290 nan 0.000 0.468 225 I N 7.865 128.539 120.570 0.173 0.000 2.471 225 I HA 0.181 4.361 4.170 0.016 0.000 0.286 225 I C -1.661 174.641 176.117 0.309 0.000 1.079 225 I CA -2.451 58.968 61.300 0.199 0.000 1.398 225 I CB 0.554 38.629 38.000 0.125 0.000 1.403 225 I HN 0.326 nan 8.210 nan 0.000 0.530 226 P HA 0.099 nan 4.420 nan 0.000 0.276 226 P C -0.492 176.864 177.300 0.094 0.000 1.253 226 P CA -0.085 63.107 63.100 0.154 0.000 0.766 226 P CB 0.444 32.061 31.700 -0.139 0.000 0.845 227 D N 2.348 122.821 120.400 0.122 0.000 2.686 227 D HA -0.212 4.437 4.640 0.016 0.000 0.235 227 D C 0.091 176.433 176.300 0.070 0.000 1.160 227 D CA 0.646 54.691 54.000 0.076 0.000 0.645 227 D CB -1.720 39.090 40.800 0.018 0.000 1.039 227 D HN 0.459 nan 8.370 nan 0.000 0.423 228 N N -0.315 118.437 118.700 0.087 0.000 2.661 228 N HA -0.206 4.543 4.740 0.016 0.000 0.249 228 N C -0.557 174.988 175.510 0.059 0.000 1.142 228 N CA 1.471 54.563 53.050 0.070 0.000 0.727 228 N CB -0.411 38.110 38.487 0.057 0.000 1.099 228 N HN 0.528 nan 8.380 nan 0.000 0.558 229 D N 0.097 120.534 120.400 0.061 0.000 2.380 229 D HA 0.198 4.847 4.640 0.016 0.000 0.230 229 D C 0.924 177.259 176.300 0.058 0.000 1.154 229 D CA -0.166 53.866 54.000 0.054 0.000 0.859 229 D CB 0.653 41.482 40.800 0.050 0.000 1.045 229 D HN 0.153 nan 8.370 nan 0.000 0.495 230 K N 2.191 122.621 120.400 0.050 0.000 2.057 230 K HA -0.117 4.212 4.320 0.016 0.000 0.206 230 K C 0.823 177.451 176.600 0.047 0.000 1.050 230 K CA 0.916 57.233 56.287 0.049 0.000 0.935 230 K CB 0.021 32.545 32.500 0.041 0.000 0.715 230 K HN 0.441 nan 8.250 nan 0.000 0.439 231 N N -0.384 118.341 118.700 0.042 0.000 2.908 231 N HA 0.059 4.808 4.740 0.016 0.000 0.316 231 N C -1.185 174.352 175.510 0.044 0.000 1.619 231 N CA -0.433 52.640 53.050 0.039 0.000 1.045 231 N CB 1.270 39.775 38.487 0.030 0.000 1.357 231 N HN -0.142 nan 8.380 nan 0.000 0.501 232 S N 0.307 116.041 115.700 0.056 0.000 2.472 232 S HA 0.307 4.787 4.470 0.016 0.000 0.303 232 S C 0.452 175.097 174.600 0.075 0.000 1.099 232 S CA -0.829 57.414 58.200 0.071 0.000 1.077 232 S CB 0.699 63.950 63.200 0.085 0.000 1.031 232 S HN 0.549 nan 8.310 nan 0.000 0.487 233 N N 1.914 120.658 118.700 0.074 0.000 2.515 233 N HA 0.016 4.765 4.740 0.016 0.000 0.185 233 N C -0.470 175.066 175.510 0.043 0.000 1.109 233 N CA 0.144 53.223 53.050 0.048 0.000 0.903 233 N CB -0.012 38.493 38.487 0.030 0.000 0.969 233 N HN 0.678 nan 8.380 nan 0.000 0.450 234 Y N 2.477 122.748 120.300 -0.049 0.000 2.537 234 Y HA 0.058 4.618 4.550 0.016 0.000 0.339 234 Y C -0.332 175.459 175.900 -0.182 0.000 1.066 234 Y CA 0.113 58.142 58.100 -0.119 0.000 1.357 234 Y CB 0.182 38.557 38.460 -0.141 0.000 1.175 234 Y HN -0.181 nan 8.280 nan 0.000 0.525 235 K N 5.365 125.551 120.400 -0.356 0.000 2.375 235 K HA 0.301 4.630 4.320 0.016 0.000 0.249 235 K C -1.558 174.799 176.600 -0.406 0.000 0.942 235 K CA -0.874 55.276 56.287 -0.229 0.000 0.806 235 K CB 1.872 34.306 32.500 -0.109 0.000 1.227 235 K HN 0.500 nan 8.250 nan 0.000 0.430 236 Y N 2.235 122.521 120.300 -0.023 0.000 2.304 236 Y HA 0.169 4.728 4.550 0.015 0.000 0.327 236 Y C -1.637 174.218 175.900 -0.075 0.000 1.209 236 Y CA -1.400 56.706 58.100 0.011 0.000 1.299 236 Y CB 0.354 38.927 38.460 0.189 0.000 1.249 236 Y HN 0.453 nan 8.280 nan 0.000 0.519 237 P HA 0.537 nan 4.420 nan 0.000 0.293 237 P C -1.420 175.821 177.300 -0.097 0.000 1.304 237 P CA -0.416 62.610 63.100 -0.124 0.000 0.767 237 P CB 1.371 32.903 31.700 -0.280 0.000 1.247 238 A N -0.956 121.716 122.820 -0.248 0.000 2.605 238 A HA 0.568 4.897 4.320 0.016 0.000 0.294 238 A C -1.603 175.865 177.584 -0.194 0.000 1.062 238 A CA -0.511 51.445 52.037 -0.134 0.000 0.682 238 A CB 1.088 20.066 19.000 -0.037 0.000 1.278 238 A HN 0.213 nan 8.150 nan 0.000 0.410 239 V N 1.519 121.382 119.914 -0.085 0.000 2.448 239 V HA 0.459 4.588 4.120 0.016 0.000 0.295 239 V C -1.029 175.076 176.094 0.019 0.000 1.025 239 V CA -0.432 61.828 62.300 -0.066 0.000 0.859 239 V CB 1.447 33.183 31.823 -0.145 0.000 0.988 239 V HN 0.845 nan 8.190 nan 0.000 0.431 240 Y N 3.391 123.656 120.300 -0.060 0.000 2.342 240 Y HA 0.570 5.129 4.550 0.015 0.000 0.334 240 Y C -0.195 175.748 175.900 0.072 0.000 1.067 240 Y CA -0.537 57.564 58.100 0.002 0.000 1.128 240 Y CB 1.552 40.011 38.460 -0.001 0.000 1.200 240 Y HN 0.686 nan 8.280 nan 0.000 0.464 241 D N 4.447 124.632 120.400 -0.358 0.000 2.441 241 D HA 0.154 4.803 4.640 0.016 0.000 0.231 241 D C -0.071 176.103 176.300 -0.210 0.000 1.073 241 D CA -0.433 53.530 54.000 -0.063 0.000 0.850 241 D CB 0.939 41.758 40.800 0.032 0.000 1.062 241 D HN 0.640 nan 8.370 nan 0.000 0.524 242 D N 2.992 123.458 120.400 0.110 0.000 2.309 242 D HA -0.157 4.492 4.640 0.016 0.000 0.212 242 D C 1.466 177.826 176.300 0.101 0.000 0.968 242 D CA 0.761 54.877 54.000 0.194 0.000 0.882 242 D CB 0.359 41.336 40.800 0.295 0.000 0.918 242 D HN 0.469 nan 8.370 nan 0.000 0.503 243 K N 0.401 120.848 120.400 0.078 0.000 2.007 243 K HA -0.105 4.224 4.320 0.016 0.000 0.206 243 K C 1.377 177.987 176.600 0.018 0.000 1.047 243 K CA 1.074 57.393 56.287 0.054 0.000 0.937 243 K CB 0.196 32.731 32.500 0.059 0.000 0.718 243 K HN -0.186 nan 8.250 nan 0.000 0.438 244 D N 0.434 120.827 120.400 -0.012 0.000 2.178 244 D HA -0.078 4.572 4.640 0.016 0.000 0.202 244 D C 0.035 176.277 176.300 -0.095 0.000 0.974 244 D CA 0.789 54.762 54.000 -0.045 0.000 0.841 244 D CB 0.267 41.039 40.800 -0.047 0.000 0.953 244 D HN 0.091 nan 8.370 nan 0.000 0.478 245 K N -0.489 119.803 120.400 -0.180 0.000 3.230 245 K HA -0.189 4.140 4.320 0.016 0.000 0.285 245 K C -0.536 175.848 176.600 -0.361 0.000 1.196 245 K CA 0.497 56.655 56.287 -0.216 0.000 0.838 245 K CB -2.019 30.497 32.500 0.026 0.000 1.262 245 K HN 0.323 nan 8.250 nan 0.000 0.492 246 K N 0.427 120.529 120.400 -0.496 0.000 2.213 246 K HA 0.280 4.609 4.320 0.016 0.000 0.270 246 K C 0.089 176.421 176.600 -0.447 0.000 1.002 246 K CA -0.467 55.574 56.287 -0.409 0.000 0.868 246 K CB 1.849 34.115 32.500 -0.389 0.000 1.093 246 K HN 0.232 nan 8.250 nan 0.000 0.454 247 c N 5.492 123.962 118.600 -0.217 0.000 2.482 247 c HA 0.216 4.795 4.570 0.016 0.000 0.378 247 c C -0.142 173.825 174.090 -0.206 0.000 1.284 247 c CA -0.394 55.914 56.329 -0.036 0.000 1.826 247 c CB -0.927 41.640 42.510 0.095 0.000 2.473 247 c HN 0.687 nan 8.230 nan 0.000 0.562 248 H N 6.380 125.399 119.070 -0.084 0.000 2.504 248 H HA 0.377 4.943 4.556 0.015 0.000 0.322 248 H C -0.139 175.163 175.328 -0.043 0.000 1.055 248 H CA -0.164 55.825 56.048 -0.098 0.000 1.231 248 H CB 1.166 30.795 29.762 -0.221 0.000 1.417 248 H HN 0.619 nan 8.280 nan 0.000 0.472 249 I N 4.548 125.179 120.570 0.101 0.000 2.395 249 I HA 0.064 4.244 4.170 0.016 0.000 0.289 249 I C 0.352 176.603 176.117 0.223 0.000 1.023 249 I CA -0.334 61.026 61.300 0.101 0.000 1.350 249 I CB 1.001 38.971 38.000 -0.049 0.000 1.409 249 I HN 0.299 nan 8.210 nan 0.000 0.507 250 L N 6.474 127.824 121.223 0.212 0.000 2.265 250 L HA 0.127 4.476 4.340 0.016 0.000 0.288 250 L C 0.457 177.500 176.870 0.288 0.000 1.058 250 L CA -0.238 54.753 54.840 0.252 0.000 0.809 250 L CB 0.877 43.067 42.059 0.218 0.000 1.179 250 L HN 0.644 nan 8.230 nan 0.000 0.429 251 Y N 4.543 124.844 120.300 0.003 0.000 2.365 251 Y HA 0.215 4.774 4.550 0.016 0.000 0.293 251 Y C 0.799 176.688 175.900 -0.017 0.000 1.119 251 Y CA 0.428 58.346 58.100 -0.303 0.000 1.203 251 Y CB 0.422 38.461 38.460 -0.701 0.000 1.026 251 Y HN 0.353 nan 8.280 nan 0.000 0.549 252 I N 0.731 121.299 120.570 -0.003 0.000 2.321 252 I HA 0.275 4.454 4.170 0.016 0.000 0.291 252 I C 0.718 176.843 176.117 0.013 0.000 0.998 252 I CA -0.141 61.068 61.300 -0.153 0.000 1.227 252 I CB 1.700 39.370 38.000 -0.550 0.000 1.368 252 I HN 0.113 nan 8.210 nan 0.000 0.466 253 A N 5.170 128.000 122.820 0.016 0.000 2.252 253 A HA 0.533 4.862 4.320 0.016 0.000 0.213 253 A C 1.175 178.781 177.584 0.038 0.000 1.188 253 A CA 0.072 52.169 52.037 0.100 0.000 0.863 253 A CB 0.102 19.164 19.000 0.102 0.000 0.893 253 A HN 0.696 nan 8.150 nan 0.000 0.495 254 A N -0.241 122.491 122.820 -0.147 0.000 2.445 254 A HA 0.418 4.748 4.320 0.016 0.000 0.242 254 A C 0.618 178.287 177.584 0.142 0.000 1.075 254 A CA 0.197 52.113 52.037 -0.201 0.000 0.777 254 A CB 0.199 18.693 19.000 -0.843 0.000 1.013 254 A HN 0.489 nan 8.150 nan 0.000 0.493 255 Q N -0.335 119.562 119.800 0.163 0.000 2.280 255 Q HA 0.204 4.553 4.340 0.016 0.000 0.244 255 Q C 0.006 176.156 176.000 0.249 0.000 0.847 255 Q CA 0.387 56.300 55.803 0.183 0.000 0.945 255 Q CB 0.897 29.593 28.738 -0.070 0.000 1.115 255 Q HN 0.863 nan 8.270 nan 0.000 0.513 256 E N 0.782 121.020 120.200 0.064 0.000 2.321 256 E HA 0.283 4.642 4.350 0.016 0.000 0.278 256 E C -1.684 174.532 176.600 -0.639 0.000 0.902 256 E CA -0.456 55.740 56.400 -0.340 0.000 0.758 256 E CB 1.224 30.787 29.700 -0.229 0.000 1.213 256 E HN 0.049 nan 8.360 nan 0.000 0.426 257 N N 4.000 122.040 118.700 -1.100 0.000 2.621 257 N HA 0.179 4.928 4.740 0.016 0.000 0.271 257 N C -1.866 173.399 175.510 -0.408 0.000 1.181 257 N CA -0.155 52.560 53.050 -0.559 0.000 0.805 257 N CB 0.425 38.727 38.487 -0.309 0.000 1.351 257 N HN 0.694 nan 8.380 nan 0.000 0.539 258 N N 1.451 119.992 118.700 -0.265 0.000 2.679 258 N HA 0.114 4.864 4.740 0.016 0.000 0.240 258 N C -0.368 175.017 175.510 -0.209 0.000 1.537 258 N CA -0.811 52.129 53.050 -0.183 0.000 0.793 258 N CB 0.407 38.791 38.487 -0.172 0.000 1.391 258 N HN 0.276 nan 8.380 nan 0.000 0.524 259 G N 2.042 110.744 108.800 -0.163 0.000 2.334 259 G HA2 0.151 4.121 3.960 0.016 0.000 0.261 259 G HA3 0.151 4.121 3.960 0.016 0.000 0.261 259 G C -1.440 173.409 174.900 -0.085 0.000 1.257 259 G CA -0.928 44.059 45.100 -0.187 0.000 0.935 259 G HN 0.332 nan 8.290 nan 0.000 0.480 260 P HA 0.016 nan 4.420 nan 0.000 0.286 260 P C 0.857 178.099 177.300 -0.096 0.000 1.577 260 P CA 0.175 63.222 63.100 -0.087 0.000 0.805 260 P CB 0.231 31.878 31.700 -0.089 0.000 1.706 261 R N -0.659 119.755 120.500 -0.142 0.000 2.191 261 R HA 0.119 4.468 4.340 0.016 0.000 0.196 261 R C -0.095 175.809 176.300 -0.661 0.000 0.991 261 R CA 0.548 56.423 56.100 -0.374 0.000 1.075 261 R CB 0.518 30.575 30.300 -0.406 0.000 1.040 261 R HN 0.176 nan 8.270 nan 0.000 0.526 262 Y N -1.493 118.821 120.300 0.024 0.000 2.327 262 Y HA 0.266 4.826 4.550 0.016 0.000 0.325 262 Y C 0.061 175.963 175.900 0.005 0.000 0.999 262 Y CA -0.958 57.147 58.100 0.009 0.000 1.195 262 Y CB 1.796 40.252 38.460 -0.006 0.000 1.132 262 Y HN 0.044 nan 8.280 nan 0.000 0.455 263 c N 0.011 118.679 118.600 0.115 0.000 6.190 263 c HA -0.206 4.374 4.570 0.016 0.000 0.205 263 c C 1.949 176.055 174.090 0.027 0.000 1.071 263 c CA 0.139 56.509 56.329 0.067 0.000 0.946 263 c CB -1.512 41.019 42.510 0.034 0.000 2.270 263 c HN 1.020 nan 8.230 nan 0.000 0.700 264 N N 1.613 120.318 118.700 0.009 0.000 2.173 264 N HA -0.076 4.673 4.740 0.016 0.000 0.184 264 N C 1.511 177.018 175.510 -0.004 0.000 1.025 264 N CA 0.810 53.851 53.050 -0.015 0.000 0.852 264 N CB -0.097 38.368 38.487 -0.037 0.000 0.998 264 N HN 0.517 nan 8.380 nan 0.000 0.427 265 K N 0.537 120.942 120.400 0.009 0.000 1.965 265 K HA -0.089 4.240 4.320 0.016 0.000 0.218 265 K C 0.529 177.140 176.600 0.019 0.000 1.048 265 K CA 1.571 57.865 56.287 0.013 0.000 0.960 265 K CB -0.096 32.417 32.500 0.022 0.000 0.732 265 K HN 0.315 nan 8.250 nan 0.000 0.444 266 D N -2.296 118.125 120.400 0.034 0.000 2.424 266 D HA 0.032 4.682 4.640 0.016 0.000 0.428 266 D C 0.519 176.862 176.300 0.072 0.000 1.148 266 D CA 0.204 54.233 54.000 0.047 0.000 0.986 266 D CB 1.030 41.859 40.800 0.048 0.000 1.461 266 D HN 0.138 nan 8.370 nan 0.000 0.447 267 E N -0.718 119.524 120.200 0.069 0.000 2.537 267 E HA 0.060 4.419 4.350 0.016 0.000 0.191 267 E C 0.745 177.395 176.600 0.084 0.000 0.987 267 E CA 0.897 57.348 56.400 0.085 0.000 1.607 267 E CB 0.561 30.310 29.700 0.082 0.000 2.499 267 E HN -0.064 nan 8.360 nan 0.000 1.073 268 S N -0.764 114.976 115.700 0.066 0.000 4.141 268 S HA -0.291 4.188 4.470 0.016 0.000 0.443 268 S C 0.664 175.307 174.600 0.072 0.000 1.849 268 S CA 2.182 60.421 58.200 0.065 0.000 4.221 268 S CB -0.921 62.320 63.200 0.069 0.000 0.370 268 S HN 0.192 nan 8.310 nan 0.000 0.455 269 K N 0.873 121.333 120.400 0.101 0.000 2.580 269 K HA 0.367 4.696 4.320 0.016 0.000 0.287 269 K C 1.781 178.411 176.600 0.049 0.000 1.005 269 K CA 0.025 56.367 56.287 0.092 0.000 1.200 269 K CB -0.236 32.360 32.500 0.161 0.000 1.568 269 K HN 0.616 nan 8.250 nan 0.000 0.685 270 R N 0.791 121.309 120.500 0.030 0.000 2.173 270 R HA 0.092 4.442 4.340 0.016 0.000 0.208 270 R C -0.150 176.138 176.300 -0.021 0.000 1.035 270 R CA 1.076 57.180 56.100 0.006 0.000 1.004 270 R CB -0.015 30.289 30.300 0.008 0.000 0.917 270 R HN 0.388 nan 8.270 nan 0.000 0.462 271 N N 0.890 119.557 118.700 -0.054 0.000 2.732 271 N HA 0.047 4.796 4.740 0.016 0.000 0.235 271 N C -1.703 173.730 175.510 -0.128 0.000 1.466 271 N CA -0.032 52.969 53.050 -0.081 0.000 0.751 271 N CB 1.635 40.071 38.487 -0.085 0.000 1.317 271 N HN 0.101 nan 8.380 nan 0.000 0.525 272 S N 1.399 117.051 115.700 -0.080 0.000 2.690 272 S HA 0.784 5.264 4.470 0.016 0.000 0.291 272 S C -0.195 174.373 174.600 -0.052 0.000 1.138 272 S CA -0.510 57.646 58.200 -0.073 0.000 1.013 272 S CB 0.811 64.017 63.200 0.010 0.000 1.053 272 S HN 0.387 nan 8.310 nan 0.000 0.539 273 M N 2.487 122.070 119.600 -0.029 0.000 2.164 273 M HA 0.487 4.977 4.480 0.016 0.000 0.260 273 M C -1.322 175.076 176.300 0.163 0.000 0.974 273 M CA -0.506 54.776 55.300 -0.030 0.000 1.020 273 M CB 0.273 32.791 32.600 -0.137 0.000 1.903 273 M HN 0.731 nan 8.290 nan 0.000 0.469 274 F N 1.132 121.180 119.950 0.163 0.000 2.121 274 F HA -0.194 4.342 4.527 0.016 0.000 0.470 274 F C -0.926 175.107 175.800 0.388 0.000 1.232 274 F CA -0.400 57.811 58.000 0.352 0.000 1.518 274 F CB -0.354 38.933 39.000 0.478 0.000 2.410 274 F HN 0.890 nan 8.300 nan 0.000 0.729 275 c N 6.014 124.949 118.600 0.559 0.000 2.441 275 c HA 0.929 5.509 4.570 0.016 0.000 0.318 275 c C -0.379 173.893 174.090 0.303 0.000 1.222 275 c CA -0.745 55.739 56.329 0.257 0.000 1.474 275 c CB 0.868 43.469 42.510 0.152 0.000 2.125 275 c HN 0.622 nan 8.230 nan 0.000 0.479 276 F N 1.193 121.178 119.950 0.059 0.000 2.770 276 F HA 0.834 5.370 4.527 0.015 0.000 0.313 276 F C -1.004 174.763 175.800 -0.054 0.000 1.154 276 F CA -1.201 56.786 58.000 -0.023 0.000 0.923 276 F CB 1.116 40.081 39.000 -0.059 0.000 1.301 276 F HN 0.669 nan 8.300 nan 0.000 0.449 277 R N 0.400 120.946 120.500 0.078 0.000 2.663 277 R HA 0.679 5.029 4.340 0.016 0.000 0.267 277 R C -3.524 172.757 176.300 -0.031 0.000 1.038 277 R CA -2.022 54.059 56.100 -0.031 0.000 0.886 277 R CB 2.199 32.453 30.300 -0.077 0.000 1.249 277 R HN 0.409 nan 8.270 nan 0.000 0.463 278 P HA 0.298 nan 4.420 nan 0.000 0.275 278 P C -1.071 176.280 177.300 0.086 0.000 1.228 278 P CA -0.161 62.911 63.100 -0.046 0.000 0.786 278 P CB 1.511 33.202 31.700 -0.014 0.000 0.927 279 A N 2.173 125.034 122.820 0.070 0.000 2.612 279 A HA 0.476 4.805 4.320 0.016 0.000 0.293 279 A C -0.793 176.731 177.584 -0.101 0.000 1.075 279 A CA -0.736 51.338 52.037 0.062 0.000 0.680 279 A CB 1.299 20.337 19.000 0.063 0.000 1.279 279 A HN 0.399 nan 8.150 nan 0.000 0.411 280 K N 1.549 121.776 120.400 -0.287 0.000 2.598 280 K HA 0.197 4.526 4.320 0.016 0.000 0.226 280 K C -0.934 175.593 176.600 -0.123 0.000 1.156 280 K CA -0.274 55.862 56.287 -0.253 0.000 1.122 280 K CB 0.332 32.548 32.500 -0.473 0.000 1.739 280 K HN 0.766 nan 8.250 nan 0.000 0.472 281 D N 0.988 121.271 120.400 -0.195 0.000 2.400 281 D HA -0.060 4.590 4.640 0.016 0.000 0.238 281 D C 1.208 177.401 176.300 -0.178 0.000 1.157 281 D CA -0.122 53.647 54.000 -0.385 0.000 0.889 281 D CB 0.754 40.937 40.800 -1.028 0.000 1.199 281 D HN 0.192 nan 8.370 nan 0.000 0.436 282 I N 2.173 122.726 120.570 -0.028 0.000 2.530 282 I HA -0.208 3.972 4.170 0.016 0.000 0.257 282 I C 1.817 177.754 176.117 -0.300 0.000 1.179 282 I CA 1.577 62.765 61.300 -0.186 0.000 1.440 282 I CB -0.357 37.514 38.000 -0.216 0.000 1.087 282 I HN 0.481 nan 8.210 nan 0.000 0.440 283 S N -1.278 114.180 115.700 -0.404 0.000 2.558 283 S HA 0.081 4.560 4.470 0.016 0.000 0.217 283 S C 1.489 175.835 174.600 -0.424 0.000 0.975 283 S CA 0.056 58.026 58.200 -0.383 0.000 0.912 283 S CB -0.943 62.061 63.200 -0.327 0.000 0.776 283 S HN 0.485 nan 8.310 nan 0.000 0.526 284 F N 2.341 122.061 119.950 -0.383 0.000 2.693 284 F HA 0.203 4.739 4.527 0.015 0.000 0.303 284 F C 2.477 178.042 175.800 -0.391 0.000 1.097 284 F CA -0.464 57.191 58.000 -0.575 0.000 1.330 284 F CB -0.032 38.877 39.000 -0.153 0.000 1.067 284 F HN 0.339 nan 8.300 nan 0.000 0.565 285 Q N 0.596 120.296 119.800 -0.167 0.000 2.234 285 Q HA -0.195 4.155 4.340 0.016 0.000 0.206 285 Q C 0.786 176.802 176.000 0.026 0.000 0.980 285 Q CA 1.564 57.295 55.803 -0.119 0.000 0.869 285 Q CB -0.384 28.254 28.738 -0.166 0.000 0.912 285 Q HN 0.336 nan 8.270 nan 0.000 0.436 286 N N -0.605 118.117 118.700 0.037 0.000 2.336 286 N HA 0.050 4.799 4.740 0.016 0.000 0.189 286 N C -0.592 175.161 175.510 0.405 0.000 1.113 286 N CA 0.209 53.398 53.050 0.233 0.000 0.858 286 N CB 0.264 38.852 38.487 0.169 0.000 0.970 286 N HN 0.198 nan 8.380 nan 0.000 0.471 287 Y N 1.034 121.452 120.300 0.197 0.000 2.335 287 Y HA 0.365 4.925 4.550 0.016 0.000 0.323 287 Y C 0.860 176.852 175.900 0.153 0.000 1.224 287 Y CA -0.958 57.240 58.100 0.164 0.000 1.241 287 Y CB 0.789 39.337 38.460 0.146 0.000 1.235 287 Y HN -0.302 nan 8.280 nan 0.000 0.492 288 T N 2.334 117.041 114.554 0.254 0.000 2.881 288 T HA 0.236 4.595 4.350 0.016 0.000 0.290 288 T C -1.491 173.227 174.700 0.030 0.000 1.000 288 T CA -0.642 61.467 62.100 0.016 0.000 0.978 288 T CB 0.850 69.581 68.868 -0.228 0.000 0.997 288 T HN 0.364 nan 8.240 nan 0.000 0.443 289 Y N 3.582 123.814 120.300 -0.113 0.000 2.336 289 Y HA 0.579 5.138 4.550 0.015 0.000 0.335 289 Y C -0.784 175.044 175.900 -0.120 0.000 1.046 289 Y CA -0.792 57.262 58.100 -0.077 0.000 1.198 289 Y CB 0.367 38.796 38.460 -0.051 0.000 1.182 289 Y HN 0.484 nan 8.280 nan 0.000 0.502 290 L N 6.667 127.681 121.223 -0.348 0.000 2.343 290 L HA 0.419 4.768 4.340 0.016 0.000 0.278 290 L C 0.088 176.778 176.870 -0.300 0.000 0.996 290 L CA -0.814 53.867 54.840 -0.265 0.000 0.831 290 L CB 1.528 43.455 42.059 -0.219 0.000 1.232 290 L HN 0.656 nan 8.230 nan 0.000 0.413 291 S N 2.104 117.707 115.700 -0.162 0.000 2.634 291 S HA 0.193 4.673 4.470 0.016 0.000 0.261 291 S C 1.120 175.650 174.600 -0.117 0.000 1.271 291 S CA -0.358 57.765 58.200 -0.129 0.000 0.985 291 S CB 1.014 64.179 63.200 -0.059 0.000 0.968 291 S HN 0.801 nan 8.310 nan 0.000 0.568 292 K N 0.610 120.942 120.400 -0.113 0.000 2.280 292 K HA -0.039 4.290 4.320 0.016 0.000 0.202 292 K C 0.600 177.161 176.600 -0.065 0.000 1.047 292 K CA 1.308 57.539 56.287 -0.093 0.000 0.942 292 K CB -0.472 31.957 32.500 -0.118 0.000 0.739 292 K HN 0.437 nan 8.250 nan 0.000 0.457 293 N N 1.044 119.704 118.700 -0.067 0.000 2.280 293 N HA 0.059 4.808 4.740 0.016 0.000 0.192 293 N C -0.588 174.908 175.510 -0.022 0.000 1.109 293 N CA -0.077 52.946 53.050 -0.045 0.000 0.855 293 N CB 0.473 38.923 38.487 -0.062 0.000 0.974 293 N HN -0.062 nan 8.380 nan 0.000 0.482 294 V N 2.713 122.610 119.914 -0.029 0.000 2.506 294 V HA -0.061 4.068 4.120 0.016 0.000 0.296 294 V C 0.851 176.988 176.094 0.072 0.000 1.004 294 V CA -0.211 62.086 62.300 -0.005 0.000 1.150 294 V CB -0.245 31.530 31.823 -0.079 0.000 0.911 294 V HN 0.053 nan 8.190 nan 0.000 0.476 295 V N 3.338 123.328 119.914 0.126 0.000 2.881 295 V HA 0.277 4.407 4.120 0.016 0.000 0.303 295 V C 1.245 177.485 176.094 0.242 0.000 1.070 295 V CA -0.114 62.279 62.300 0.154 0.000 1.074 295 V CB 1.101 33.003 31.823 0.133 0.000 1.012 295 V HN 0.866 nan 8.190 nan 0.000 0.482 296 D N 1.548 122.058 120.400 0.184 0.000 2.347 296 D HA -0.140 4.509 4.640 0.016 0.000 0.215 296 D C 0.962 177.298 176.300 0.061 0.000 0.976 296 D CA 1.217 55.319 54.000 0.170 0.000 0.884 296 D CB -0.694 40.222 40.800 0.194 0.000 0.915 296 D HN 0.925 nan 8.370 nan 0.000 0.526 297 N N -0.078 118.655 118.700 0.055 0.000 2.389 297 N HA 0.054 4.803 4.740 0.016 0.000 0.260 297 N C 1.488 176.976 175.510 -0.038 0.000 1.191 297 N CA -0.856 52.165 53.050 -0.047 0.000 0.885 297 N CB -0.335 38.146 38.487 -0.011 0.000 1.162 297 N HN 0.272 nan 8.380 nan 0.000 0.512 298 W N 2.319 123.641 121.300 0.036 0.000 2.342 298 W HA -0.156 4.513 4.660 0.014 0.000 0.297 298 W C 0.889 177.445 176.519 0.062 0.000 1.213 298 W CA 0.980 58.356 57.345 0.052 0.000 1.251 298 W CB -0.544 28.954 29.460 0.063 0.000 1.136 298 W HN 0.228 nan 8.180 nan 0.000 0.526 299 E N 2.180 121.943 120.200 -0.729 0.000 2.515 299 E HA -0.166 4.193 4.350 0.016 0.000 0.201 299 E C 1.646 178.114 176.600 -0.220 0.000 1.071 299 E CA 1.385 57.401 56.400 -0.640 0.000 0.880 299 E CB -0.420 28.631 29.700 -1.081 0.000 0.828 299 E HN 0.627 nan 8.360 nan 0.000 0.540 300 K N 0.654 120.974 120.400 -0.134 0.000 2.474 300 K HA 0.041 4.371 4.320 0.016 0.000 0.204 300 K C 1.600 178.176 176.600 -0.040 0.000 1.220 300 K CA 0.750 56.989 56.287 -0.080 0.000 0.966 300 K CB 0.598 33.045 32.500 -0.088 0.000 1.049 300 K HN 0.070 nan 8.250 nan 0.000 0.554 301 V N -1.271 118.648 119.914 0.008 0.000 3.477 301 V HA 0.422 4.552 4.120 0.016 0.000 0.297 301 V C 0.108 176.229 176.094 0.045 0.000 1.433 301 V CA -0.590 61.721 62.300 0.018 0.000 1.052 301 V CB -0.333 31.516 31.823 0.043 0.000 0.895 301 V HN 0.252 nan 8.190 nan 0.000 0.438 302 c N 1.543 120.215 118.600 0.119 0.000 2.561 302 c HA 0.742 5.321 4.570 0.016 0.000 0.319 302 c C -2.569 171.604 174.090 0.138 0.000 1.198 302 c CA -1.188 55.240 56.329 0.165 0.000 1.665 302 c CB 1.901 44.603 42.510 0.320 0.000 2.258 302 c HN 0.353 nan 8.230 nan 0.000 0.493 303 P HA 0.347 nan 4.420 nan 0.000 0.272 303 P C -0.027 177.455 177.300 0.302 0.000 1.223 303 P CA 0.062 63.246 63.100 0.141 0.000 0.784 303 P CB 0.950 32.764 31.700 0.190 0.000 0.923 304 R N 1.124 121.766 120.500 0.238 0.000 5.072 304 R HA 0.226 4.576 4.340 0.016 0.000 0.116 304 R C -0.189 176.124 176.300 0.022 0.000 1.152 304 R CA -0.160 55.979 56.100 0.066 0.000 0.887 304 R CB 0.194 30.497 30.300 0.006 0.000 1.367 304 R HN 0.185 nan 8.270 nan 0.000 0.403 305 K N 1.910 122.341 120.400 0.051 0.000 2.270 305 K HA 0.197 4.527 4.320 0.016 0.000 0.276 305 K C -0.670 176.027 176.600 0.162 0.000 1.023 305 K CA -0.327 56.001 56.287 0.068 0.000 0.955 305 K CB 0.720 33.246 32.500 0.043 0.000 0.975 305 K HN 0.246 nan 8.250 nan 0.000 0.471 306 N N 2.299 121.093 118.700 0.156 0.000 2.482 306 N HA 0.066 4.815 4.740 0.016 0.000 0.260 306 N C -0.436 175.160 175.510 0.143 0.000 1.236 306 N CA 0.073 53.228 53.050 0.176 0.000 0.938 306 N CB 0.607 39.193 38.487 0.165 0.000 1.128 306 N HN 0.296 nan 8.380 nan 0.000 0.448 307 L N 1.942 123.234 121.223 0.115 0.000 2.259 307 L HA 0.230 4.579 4.340 0.016 0.000 0.288 307 L C 0.852 177.758 176.870 0.059 0.000 1.051 307 L CA -0.381 54.507 54.840 0.080 0.000 0.824 307 L CB 0.669 42.742 42.059 0.024 0.000 1.206 307 L HN 0.378 nan 8.230 nan 0.000 0.429 308 Q N 3.497 123.342 119.800 0.074 0.000 2.361 308 Q HA -0.017 4.333 4.340 0.016 0.000 0.276 308 Q C 0.317 176.350 176.000 0.055 0.000 1.022 308 Q CA 0.142 55.986 55.803 0.069 0.000 0.898 308 Q CB 0.438 29.214 28.738 0.064 0.000 1.246 308 Q HN 0.559 nan 8.270 nan 0.000 0.410 309 N N -0.005 118.730 118.700 0.059 0.000 2.714 309 N HA -0.230 4.520 4.740 0.016 0.000 0.250 309 N C -1.566 173.967 175.510 0.037 0.000 1.117 309 N CA 1.220 54.304 53.050 0.056 0.000 0.719 309 N CB -1.281 37.233 38.487 0.044 0.000 1.081 309 N HN 0.555 nan 8.380 nan 0.000 0.557 310 A N -0.060 122.769 122.820 0.015 0.000 2.386 310 A HA 0.708 5.037 4.320 0.016 0.000 0.311 310 A C -0.155 177.346 177.584 -0.139 0.000 1.068 310 A CA -0.691 51.300 52.037 -0.077 0.000 0.743 310 A CB 2.123 21.052 19.000 -0.119 0.000 1.258 310 A HN 0.152 nan 8.150 nan 0.000 0.429 311 K N 2.172 122.427 120.400 -0.242 0.000 2.397 311 K HA 0.585 4.914 4.320 0.016 0.000 0.253 311 K C -1.415 174.985 176.600 -0.334 0.000 0.932 311 K CA -0.532 55.557 56.287 -0.330 0.000 0.795 311 K CB 0.926 33.121 32.500 -0.509 0.000 1.159 311 K HN 0.579 nan 8.250 nan 0.000 0.424 312 F N 1.381 121.269 119.950 -0.103 0.000 2.553 312 F HA 0.295 4.837 4.527 0.025 0.000 0.356 312 F C 1.378 177.008 175.800 -0.283 0.000 1.142 312 F CA 0.863 58.772 58.000 -0.151 0.000 1.322 312 F CB 1.013 40.052 39.000 0.065 0.000 1.126 312 F HN 0.648 nan 8.300 nan 0.000 0.599 313 G N 1.849 110.593 108.800 -0.093 0.000 2.727 313 G HA2 0.647 4.616 3.960 0.016 0.000 0.289 313 G HA3 0.647 4.616 3.960 0.016 0.000 0.289 313 G C -2.002 172.789 174.900 -0.182 0.000 1.418 313 G CA -0.975 44.005 45.100 -0.201 0.000 0.818 313 G HN 0.503 nan 8.290 nan 0.000 0.486 314 L N 0.659 121.785 121.223 -0.162 0.000 2.317 314 L HA 0.407 4.757 4.340 0.016 0.000 0.281 314 L C -0.263 176.614 176.870 0.012 0.000 1.024 314 L CA -0.812 53.977 54.840 -0.086 0.000 0.810 314 L CB 2.017 44.006 42.059 -0.116 0.000 1.240 314 L HN 0.589 nan 8.230 nan 0.000 0.427 315 W N 5.562 126.785 121.300 -0.128 0.000 2.419 315 W HA 0.413 5.075 4.660 0.003 0.000 0.312 315 W C -1.476 175.014 176.519 -0.048 0.000 1.323 315 W CA -0.297 57.009 57.345 -0.066 0.000 1.293 315 W CB 1.047 30.510 29.460 0.005 0.000 1.324 315 W HN 0.159 nan 8.180 nan 0.000 0.512 316 V N 6.914 126.590 119.914 -0.397 0.000 2.567 316 V HA 0.065 4.195 4.120 0.016 0.000 0.298 316 V C -0.332 175.500 176.094 -0.437 0.000 1.047 316 V CA -0.809 61.302 62.300 -0.314 0.000 0.880 316 V CB 1.604 33.309 31.823 -0.197 0.000 1.009 316 V HN 0.553 nan 8.190 nan 0.000 0.429 317 D N 4.107 124.304 120.400 -0.338 0.000 2.697 317 D HA -0.178 4.472 4.640 0.016 0.000 0.238 317 D C 1.292 177.355 176.300 -0.395 0.000 1.152 317 D CA 1.699 55.537 54.000 -0.270 0.000 0.666 317 D CB -0.885 39.805 40.800 -0.184 0.000 1.037 317 D HN 1.549 nan 8.370 nan 0.000 0.423 318 G N 0.104 108.533 108.800 -0.619 0.000 2.168 318 G HA2 -0.352 3.617 3.960 0.016 0.000 0.257 318 G HA3 -0.352 3.617 3.960 0.016 0.000 0.257 318 G C 0.103 174.318 174.900 -1.142 0.000 0.997 318 G CA 0.480 45.218 45.100 -0.604 0.000 0.708 318 G HN 0.624 nan 8.290 nan 0.000 0.520 319 N N -1.151 116.639 118.700 -1.516 0.000 2.287 319 N HA 0.340 5.090 4.740 0.016 0.000 0.289 319 N C -0.724 174.370 175.510 -0.694 0.000 1.066 319 N CA -0.273 52.233 53.050 -0.907 0.000 0.841 319 N CB 1.885 40.116 38.487 -0.428 0.000 1.599 319 N HN 0.144 nan 8.380 nan 0.000 0.476 320 c N 3.070 121.563 118.600 -0.178 0.000 2.416 320 c HA 0.323 4.902 4.570 0.016 0.000 0.355 320 c C 0.062 174.087 174.090 -0.109 0.000 1.211 320 c CA -0.256 56.074 56.329 0.003 0.000 1.699 320 c CB -1.369 41.186 42.510 0.075 0.000 2.310 320 c HN 0.486 nan 8.230 nan 0.000 0.539 321 E N 3.155 123.270 120.200 -0.142 0.000 2.222 321 E HA 0.284 4.644 4.350 0.016 0.000 0.267 321 E C -0.310 176.185 176.600 -0.174 0.000 0.963 321 E CA -0.529 55.778 56.400 -0.154 0.000 0.837 321 E CB 1.037 30.641 29.700 -0.161 0.000 1.183 321 E HN 0.640 nan 8.360 nan 0.000 0.403 322 D N 0.926 121.217 120.400 -0.181 0.000 2.443 322 D HA -0.011 4.638 4.640 0.016 0.000 0.234 322 D C 0.352 176.500 176.300 -0.254 0.000 1.172 322 D CA 0.254 54.125 54.000 -0.216 0.000 0.878 322 D CB 0.574 41.261 40.800 -0.188 0.000 1.204 322 D HN 0.209 nan 8.370 nan 0.000 0.453 323 I N 3.359 123.729 120.570 -0.333 0.000 2.598 323 I HA -0.041 4.139 4.170 0.016 0.000 0.284 323 I C -1.088 174.843 176.117 -0.310 0.000 1.140 323 I CA -1.171 59.883 61.300 -0.409 0.000 1.420 323 I CB 0.212 37.752 38.000 -0.766 0.000 1.387 323 I HN 0.203 nan 8.210 nan 0.000 0.553 324 P HA -0.112 nan 4.420 nan 0.000 0.213 324 P C 0.130 177.126 177.300 -0.507 0.000 1.170 324 P CA 1.598 64.433 63.100 -0.442 0.000 0.898 324 P CB 0.162 31.563 31.700 -0.498 0.000 0.787 325 H N -0.858 118.182 119.070 -0.051 0.000 2.718 325 H HA 0.383 4.950 4.556 0.019 0.000 0.295 325 H C -0.251 175.124 175.328 0.077 0.000 1.051 325 H CA -0.786 55.271 56.048 0.014 0.000 1.260 325 H CB 1.011 30.793 29.762 0.034 0.000 1.403 325 H HN -0.074 nan 8.280 nan 0.000 0.488 326 V N 1.220 121.232 119.914 0.164 0.000 2.815 326 V HA 0.522 4.652 4.120 0.016 0.000 0.314 326 V C -0.103 176.108 176.094 0.194 0.000 1.064 326 V CA -1.014 61.428 62.300 0.237 0.000 0.952 326 V CB 2.631 34.573 31.823 0.198 0.000 1.020 326 V HN 0.576 nan 8.190 nan 0.000 0.439 327 N N 2.151 120.984 118.700 0.223 0.000 2.400 327 N HA 0.389 5.138 4.740 0.016 0.000 0.288 327 N C -1.163 174.274 175.510 -0.122 0.000 1.024 327 N CA -0.425 52.632 53.050 0.011 0.000 0.894 327 N CB 2.614 41.109 38.487 0.014 0.000 1.173 327 N HN 0.909 nan 8.380 nan 0.000 0.487 328 E N 2.394 122.394 120.200 -0.334 0.000 2.158 328 E HA 0.371 4.731 4.350 0.016 0.000 0.271 328 E C -1.400 174.921 176.600 -0.466 0.000 0.911 328 E CA -0.457 55.810 56.400 -0.221 0.000 0.767 328 E CB 0.773 30.432 29.700 -0.067 0.000 1.120 328 E HN 0.321 nan 8.360 nan 0.000 0.405 329 F N 4.115 124.119 119.950 0.090 0.000 2.546 329 F HA 0.442 4.977 4.527 0.014 0.000 0.320 329 F C -2.118 173.729 175.800 0.078 0.000 1.076 329 F CA -2.589 55.449 58.000 0.063 0.000 0.928 329 F CB 1.526 40.550 39.000 0.040 0.000 1.189 329 F HN 0.338 nan 8.300 nan 0.000 0.465 330 P HA 0.386 nan 4.420 nan 0.000 0.271 330 P C -1.291 176.106 177.300 0.162 0.000 1.216 330 P CA -0.244 62.955 63.100 0.165 0.000 0.771 330 P CB 0.955 32.724 31.700 0.114 0.000 0.864 331 A N 3.399 126.324 122.820 0.174 0.000 2.550 331 A HA 0.266 4.596 4.320 0.016 0.000 0.282 331 A C 0.621 178.298 177.584 0.156 0.000 1.071 331 A CA -0.466 51.641 52.037 0.117 0.000 0.838 331 A CB 0.148 19.188 19.000 0.068 0.000 1.361 331 A HN 0.624 nan 8.150 nan 0.000 0.408 332 I N 0.841 121.462 120.570 0.085 0.000 2.567 332 I HA -0.094 4.085 4.170 0.016 0.000 0.257 332 I C 0.401 176.596 176.117 0.131 0.000 1.184 332 I CA 2.043 63.405 61.300 0.103 0.000 1.451 332 I CB 0.017 38.054 38.000 0.060 0.000 1.089 332 I HN 0.835 nan 8.210 nan 0.000 0.441 333 D N -2.452 117.967 120.400 0.031 0.000 2.692 333 D HA 0.062 4.712 4.640 0.016 0.000 0.303 333 D C 0.279 176.318 176.300 -0.434 0.000 1.278 333 D CA -0.674 53.318 54.000 -0.015 0.000 0.852 333 D CB 0.570 41.403 40.800 0.056 0.000 1.375 333 D HN -0.165 nan 8.370 nan 0.000 0.453 334 L N -0.017 120.990 121.223 -0.360 0.000 2.046 334 L HA 0.103 4.453 4.340 0.016 0.000 0.208 334 L C 1.930 178.688 176.870 -0.187 0.000 1.077 334 L CA 1.553 56.127 54.840 -0.445 0.000 0.747 334 L CB -0.801 41.235 42.059 -0.039 0.000 0.896 334 L HN 0.616 nan 8.230 nan 0.000 0.432 335 F N 0.120 119.955 119.950 -0.192 0.000 2.120 335 F HA -0.277 4.259 4.527 0.014 0.000 0.300 335 F C 2.322 178.024 175.800 -0.163 0.000 1.095 335 F CA 1.721 59.635 58.000 -0.144 0.000 1.249 335 F CB 0.068 39.001 39.000 -0.112 0.000 0.995 335 F HN 0.172 nan 8.300 nan 0.000 0.480 336 E N -0.409 119.648 120.200 -0.238 0.000 2.152 336 E HA -0.221 4.139 4.350 0.016 0.000 0.192 336 E C 2.337 178.769 176.600 -0.279 0.000 0.983 336 E CA 1.107 57.319 56.400 -0.312 0.000 0.818 336 E CB -1.127 28.470 29.700 -0.171 0.000 0.758 336 E HN 0.543 nan 8.360 nan 0.000 0.467 337 c N 1.799 120.218 118.600 -0.302 0.000 2.440 337 c HA -0.030 4.549 4.570 0.016 0.000 0.278 337 c C 2.493 176.505 174.090 -0.130 0.000 1.295 337 c CA 0.881 57.091 56.329 -0.198 0.000 1.738 337 c CB -1.136 41.203 42.510 -0.284 0.000 1.987 337 c HN 0.426 nan 8.230 nan 0.000 0.492 338 N N 0.377 118.986 118.700 -0.151 0.000 2.106 338 N HA -0.154 4.595 4.740 0.016 0.000 0.188 338 N C 1.793 177.224 175.510 -0.133 0.000 1.029 338 N CA 1.387 54.385 53.050 -0.086 0.000 0.848 338 N CB -0.270 38.192 38.487 -0.042 0.000 1.007 338 N HN 0.578 nan 8.380 nan 0.000 0.423 339 K N 0.609 120.828 120.400 -0.300 0.000 2.074 339 K HA -0.120 4.210 4.320 0.016 0.000 0.209 339 K C 2.229 178.741 176.600 -0.146 0.000 1.048 339 K CA 1.089 57.205 56.287 -0.284 0.000 0.926 339 K CB -0.146 32.065 32.500 -0.482 0.000 0.713 339 K HN 0.174 nan 8.250 nan 0.000 0.444 340 L N 0.151 121.257 121.223 -0.194 0.000 2.017 340 L HA -0.201 4.148 4.340 0.016 0.000 0.208 340 L C 2.254 179.010 176.870 -0.190 0.000 1.073 340 L CA 0.951 55.645 54.840 -0.243 0.000 0.745 340 L CB -0.329 41.545 42.059 -0.308 0.000 0.894 340 L HN 0.008 nan 8.230 nan 0.000 0.432 341 V N -0.608 119.253 119.914 -0.088 0.000 2.343 341 V HA -0.333 3.796 4.120 0.016 0.000 0.247 341 V C 2.188 178.248 176.094 -0.058 0.000 1.051 341 V CA 2.029 64.301 62.300 -0.046 0.000 1.036 341 V CB -0.612 31.215 31.823 0.008 0.000 0.654 341 V HN 0.405 nan 8.190 nan 0.000 0.451 342 F N 1.188 121.039 119.950 -0.165 0.000 2.186 342 F HA -0.169 4.366 4.527 0.014 0.000 0.299 342 F C 2.437 178.133 175.800 -0.174 0.000 1.090 342 F CA 2.125 60.023 58.000 -0.169 0.000 1.307 342 F CB -0.148 38.755 39.000 -0.162 0.000 1.019 342 F HN 0.239 nan 8.300 nan 0.000 0.489 343 E N 0.238 120.342 120.200 -0.160 0.000 2.153 343 E HA -0.176 4.183 4.350 0.016 0.000 0.194 343 E C 1.773 178.200 176.600 -0.289 0.000 0.988 343 E CA 1.316 57.564 56.400 -0.253 0.000 0.811 343 E CB -0.201 29.385 29.700 -0.190 0.000 0.746 343 E HN 0.551 nan 8.360 nan 0.000 0.466 344 L N 0.822 121.896 121.223 -0.248 0.000 2.640 344 L HA 0.148 4.497 4.340 0.016 0.000 0.230 344 L C 1.019 177.836 176.870 -0.088 0.000 1.123 344 L CA -0.306 54.420 54.840 -0.190 0.000 0.900 344 L CB 0.447 42.368 42.059 -0.230 0.000 1.146 344 L HN 0.056 nan 8.230 nan 0.000 0.484 345 S N 0.417 115.997 115.700 -0.200 0.000 2.617 345 S HA 0.470 4.949 4.470 0.016 0.000 0.259 345 S C 0.679 175.166 174.600 -0.189 0.000 1.301 345 S CA -0.401 57.672 58.200 -0.212 0.000 0.984 345 S CB 1.040 64.049 63.200 -0.318 0.000 0.954 345 S HN 0.151 nan 8.310 nan 0.000 0.572 346 A N 1.146 123.861 122.820 -0.175 0.000 2.591 346 A HA 0.374 4.703 4.320 0.016 0.000 0.244 346 A C 0.522 178.024 177.584 -0.137 0.000 1.031 346 A CA 0.385 52.353 52.037 -0.116 0.000 0.767 346 A CB -0.893 18.054 19.000 -0.089 0.000 0.942 346 A HN 1.082 nan 8.150 nan 0.000 0.514 347 S N 1.076 116.717 115.700 -0.098 0.000 2.500 347 S HA 0.522 5.001 4.470 0.016 0.000 0.301 347 S C -0.414 174.151 174.600 -0.058 0.000 1.092 347 S CA -0.746 57.388 58.200 -0.110 0.000 1.030 347 S CB 1.120 64.248 63.200 -0.121 0.000 1.031 347 S HN 0.582 nan 8.310 nan 0.000 0.483 348 D N 2.296 122.658 120.400 -0.063 0.000 2.402 348 D HA 0.162 4.811 4.640 0.016 0.000 0.216 348 D C 0.143 176.421 176.300 -0.037 0.000 1.128 348 D CA 0.003 53.988 54.000 -0.024 0.000 0.833 348 D CB 0.389 41.169 40.800 -0.034 0.000 0.971 348 D HN 0.502 nan 8.370 nan 0.000 0.503 349 Q N 2.226 121.971 119.800 -0.092 0.000 2.337 349 Q HA 0.130 4.479 4.340 0.016 0.000 0.270 349 Q C -2.323 173.488 176.000 -0.316 0.000 1.002 349 Q CA -1.441 54.267 55.803 -0.158 0.000 0.888 349 Q CB 0.832 29.481 28.738 -0.148 0.000 1.222 349 Q HN -0.060 nan 8.270 nan 0.000 0.400 350 P HA -0.055 nan 4.420 nan 0.000 0.257 350 P C -0.579 176.353 177.300 -0.614 0.000 1.227 350 P CA 0.103 62.525 63.100 -1.131 0.000 0.981 350 P CB 0.416 31.722 31.700 -0.657 0.000 1.044 351 K N 1.396 121.516 120.400 -0.467 0.000 2.574 351 K HA -0.071 4.259 4.320 0.016 0.000 0.193 351 K C 0.872 177.508 176.600 0.059 0.000 1.035 351 K CA 0.625 56.891 56.287 -0.036 0.000 0.982 351 K CB 0.170 32.721 32.500 0.085 0.000 0.795 351 K HN 0.573 nan 8.250 nan 0.000 0.491 352 Q N 1.336 121.137 119.800 0.002 0.000 2.503 352 Q HA 0.091 4.441 4.340 0.016 0.000 0.227 352 Q C -0.985 174.995 176.000 -0.033 0.000 1.109 352 Q CA -0.537 55.271 55.803 0.007 0.000 0.922 352 Q CB 0.384 29.201 28.738 0.133 0.000 1.249 352 Q HN 0.162 nan 8.270 nan 0.000 0.530 353 Y N 0.084 120.364 120.300 -0.034 0.000 2.301 353 Y HA 0.476 5.035 4.550 0.016 0.000 0.325 353 Y C 0.330 176.245 175.900 0.024 0.000 1.203 353 Y CA -1.023 57.060 58.100 -0.029 0.000 1.255 353 Y CB 0.714 39.145 38.460 -0.047 0.000 1.232 353 Y HN 0.368 nan 8.280 nan 0.000 0.501 354 E N 1.125 121.422 120.200 0.162 0.000 4.367 354 E HA 0.288 4.647 4.350 0.016 0.000 0.345 354 E C -0.236 176.476 176.600 0.186 0.000 1.312 354 E CA 0.265 56.736 56.400 0.119 0.000 2.005 354 E CB 0.674 30.462 29.700 0.148 0.000 1.642 354 E HN 0.864 nan 8.360 nan 0.000 0.783 355 Q N -1.222 118.704 119.800 0.211 0.000 1.845 355 Q HA 0.228 4.578 4.340 0.016 0.000 0.152 355 Q C -0.666 175.566 176.000 0.387 0.000 0.453 355 Q CA -0.216 55.772 55.803 0.309 0.000 0.693 355 Q CB 0.012 28.913 28.738 0.270 0.000 0.936 355 Q HN 0.478 nan 8.270 nan 0.000 0.323 356 H N 1.792 120.991 119.070 0.215 0.000 2.934 356 H HA 0.196 4.761 4.556 0.016 0.000 0.273 356 H C -0.846 174.507 175.328 0.041 0.000 1.121 356 H CA -0.511 55.558 56.048 0.035 0.000 1.451 356 H CB -0.225 29.523 29.762 -0.024 0.000 1.469 356 H HN 0.098 nan 8.280 nan 0.000 0.476 357 L N 5.669 127.041 121.223 0.248 0.000 2.615 357 L HA -0.047 4.303 4.340 0.016 0.000 0.271 357 L C 1.075 178.069 176.870 0.206 0.000 1.183 357 L CA 0.579 55.532 54.840 0.190 0.000 0.933 357 L CB 0.078 42.191 42.059 0.089 0.000 1.199 357 L HN 0.694 nan 8.230 nan 0.000 0.487 358 T N -0.980 113.667 114.554 0.155 0.000 2.899 358 T HA 0.227 4.586 4.350 0.016 0.000 0.284 358 T C 0.862 175.640 174.700 0.130 0.000 1.004 358 T CA -0.844 61.328 62.100 0.120 0.000 1.043 358 T CB 0.926 69.863 68.868 0.116 0.000 1.013 358 T HN 0.482 nan 8.240 nan 0.000 0.518 359 D N -0.380 120.091 120.400 0.118 0.000 2.178 359 D HA -0.082 4.567 4.640 0.016 0.000 0.201 359 D C 1.371 177.770 176.300 0.165 0.000 0.980 359 D CA 1.210 55.283 54.000 0.122 0.000 0.842 359 D CB -0.438 40.422 40.800 0.101 0.000 0.948 359 D HN 0.716 nan 8.370 nan 0.000 0.472 360 Y N 1.482 121.822 120.300 0.067 0.000 2.242 360 Y HA -0.128 4.431 4.550 0.016 0.000 0.291 360 Y C 1.970 177.928 175.900 0.097 0.000 1.137 360 Y CA 1.311 59.451 58.100 0.066 0.000 1.181 360 Y CB 0.182 38.672 38.460 0.050 0.000 0.989 360 Y HN -0.145 nan 8.280 nan 0.000 0.527 361 E N 0.300 120.553 120.200 0.089 0.000 2.216 361 E HA -0.122 4.238 4.350 0.016 0.000 0.192 361 E C 1.972 178.625 176.600 0.088 0.000 0.988 361 E CA 0.639 57.061 56.400 0.037 0.000 0.834 361 E CB 0.015 29.795 29.700 0.133 0.000 0.772 361 E HN 0.560 nan 8.360 nan 0.000 0.479 362 K N 0.525 121.005 120.400 0.134 0.000 2.002 362 K HA -0.084 4.246 4.320 0.016 0.000 0.209 362 K C 2.281 179.073 176.600 0.319 0.000 1.048 362 K CA 1.084 57.512 56.287 0.234 0.000 0.930 362 K CB -0.174 32.392 32.500 0.110 0.000 0.714 362 K HN 0.087 nan 8.250 nan 0.000 0.438 363 I N 1.408 122.089 120.570 0.185 0.000 2.208 363 I HA -0.294 3.885 4.170 0.016 0.000 0.245 363 I C 2.297 178.461 176.117 0.078 0.000 1.097 363 I CA 1.263 62.668 61.300 0.174 0.000 1.363 363 I CB -0.213 37.842 38.000 0.092 0.000 1.051 363 I HN 0.146 nan 8.210 nan 0.000 0.413 364 K N 0.679 121.048 120.400 -0.053 0.000 2.211 364 K HA -0.181 4.148 4.320 0.016 0.000 0.204 364 K C 1.584 178.174 176.600 -0.017 0.000 1.047 364 K CA 1.217 57.457 56.287 -0.079 0.000 0.935 364 K CB -0.085 32.309 32.500 -0.177 0.000 0.728 364 K HN 0.452 nan 8.250 nan 0.000 0.452 365 E N -0.670 119.553 120.200 0.038 0.000 2.489 365 E HA 0.007 4.366 4.350 0.016 0.000 0.193 365 E C 0.465 177.002 176.600 -0.104 0.000 1.057 365 E CA 0.215 56.608 56.400 -0.012 0.000 0.866 365 E CB 0.402 30.154 29.700 0.087 0.000 0.916 365 E HN 0.438 nan 8.360 nan 0.000 0.500 366 G N 1.358 110.142 108.800 -0.026 0.000 2.165 366 G HA2 -0.267 3.702 3.960 0.016 0.000 0.226 366 G HA3 -0.267 3.702 3.960 0.016 0.000 0.226 366 G C -0.255 174.578 174.900 -0.113 0.000 1.035 366 G CA -0.397 44.681 45.100 -0.036 0.000 0.744 366 G HN 0.172 nan 8.290 nan 0.000 0.501 367 F N -0.358 119.653 119.950 0.102 0.000 2.404 367 F HA 0.588 5.124 4.527 0.016 0.000 0.339 367 F C 1.355 177.162 175.800 0.012 0.000 1.105 367 F CA -0.143 57.889 58.000 0.054 0.000 1.087 367 F CB 1.858 40.903 39.000 0.077 0.000 1.143 367 F HN 0.045 nan 8.300 nan 0.000 0.491 368 K N 1.368 121.778 120.400 0.017 0.000 2.344 368 K HA 0.206 4.536 4.320 0.016 0.000 0.200 368 K C -0.172 176.282 176.600 -0.244 0.000 1.132 368 K CA 0.255 56.274 56.287 -0.448 0.000 0.935 368 K CB 0.404 32.379 32.500 -0.875 0.000 1.089 368 K HN 0.554 nan 8.250 nan 0.000 0.496 369 N N 1.868 120.499 118.700 -0.116 0.000 2.399 369 N HA 0.076 4.825 4.740 0.016 0.000 0.280 369 N C -0.626 174.895 175.510 0.019 0.000 1.008 369 N CA -0.210 52.819 53.050 -0.035 0.000 0.894 369 N CB 1.809 40.291 38.487 -0.009 0.000 1.273 369 N HN 0.174 nan 8.380 nan 0.000 0.486 370 K N 1.543 121.943 120.400 0.001 0.000 2.522 370 K HA 0.057 4.386 4.320 0.016 0.000 0.194 370 K C -0.041 176.544 176.600 -0.025 0.000 1.026 370 K CA 0.317 56.579 56.287 -0.040 0.000 1.119 370 K CB -0.188 32.286 32.500 -0.042 0.000 0.856 370 K HN 0.548 nan 8.250 nan 0.000 0.513 371 N N -0.241 118.467 118.700 0.014 0.000 2.927 371 N HA -0.329 4.420 4.740 0.016 0.000 0.220 371 N C 1.146 176.654 175.510 -0.003 0.000 0.845 371 N CA 1.304 54.365 53.050 0.017 0.000 1.089 371 N CB -1.300 37.181 38.487 -0.011 0.000 0.994 371 N HN 0.462 nan 8.380 nan 0.000 0.616 372 A N -0.523 122.291 122.820 -0.010 0.000 1.898 372 A HA 0.109 4.438 4.320 0.016 0.000 0.216 372 A C 1.622 179.209 177.584 0.004 0.000 1.181 372 A CA 2.414 54.446 52.037 -0.009 0.000 0.620 372 A CB -0.178 18.816 19.000 -0.011 0.000 0.819 372 A HN 0.650 nan 8.150 nan 0.000 0.442 373 S N -2.937 112.772 115.700 0.015 0.000 4.247 373 S HA 0.592 5.071 4.470 0.016 0.000 0.246 373 S C -0.232 174.389 174.600 0.034 0.000 1.061 373 S CA -0.567 57.648 58.200 0.026 0.000 1.277 373 S CB 0.256 63.472 63.200 0.026 0.000 1.801 373 S HN 0.175 nan 8.310 nan 0.000 0.614 374 M N 1.285 120.913 119.600 0.047 0.000 2.537 374 M HA 0.534 5.024 4.480 0.016 0.000 0.324 374 M C -1.067 175.297 176.300 0.107 0.000 1.187 374 M CA -0.540 54.801 55.300 0.069 0.000 0.993 374 M CB 1.517 34.182 32.600 0.109 0.000 1.666 374 M HN 0.473 nan 8.290 nan 0.000 0.461 375 I N 2.490 123.157 120.570 0.162 0.000 2.379 375 I HA 0.153 4.332 4.170 0.016 0.000 0.290 375 I C -0.224 176.011 176.117 0.197 0.000 1.063 375 I CA 0.105 61.511 61.300 0.177 0.000 1.351 375 I CB 0.025 38.146 38.000 0.201 0.000 1.410 375 I HN 0.520 nan 8.210 nan 0.000 0.505 376 K N 4.752 125.216 120.400 0.105 0.000 2.559 376 K HA 0.293 4.622 4.320 0.016 0.000 0.249 376 K C -0.522 176.102 176.600 0.041 0.000 0.958 376 K CA -0.423 55.895 56.287 0.052 0.000 0.901 376 K CB 1.849 34.376 32.500 0.046 0.000 1.124 376 K HN 0.494 nan 8.250 nan 0.000 0.437 377 S N 1.694 117.410 115.700 0.026 0.000 2.510 377 S HA 0.208 4.687 4.470 0.016 0.000 0.279 377 S C 1.004 175.631 174.600 0.045 0.000 1.284 377 S CA -0.227 58.010 58.200 0.062 0.000 1.059 377 S CB 0.786 64.041 63.200 0.093 0.000 0.901 377 S HN 0.716 nan 8.310 nan 0.000 0.491 378 A N 4.445 127.309 122.820 0.073 0.000 2.095 378 A HA 0.235 4.564 4.320 0.016 0.000 0.212 378 A C 1.349 178.995 177.584 0.105 0.000 1.162 378 A CA 0.235 52.313 52.037 0.069 0.000 0.753 378 A CB -0.282 18.760 19.000 0.070 0.000 0.840 378 A HN 0.868 nan 8.150 nan 0.000 0.468 379 F N -0.486 119.437 119.950 -0.046 0.000 2.602 379 F HA 0.463 5.000 4.527 0.015 0.000 0.284 379 F C 0.203 175.947 175.800 -0.093 0.000 1.111 379 F CA 0.092 58.047 58.000 -0.074 0.000 1.405 379 F CB 0.360 39.300 39.000 -0.100 0.000 1.121 379 F HN 0.049 nan 8.300 nan 0.000 0.603 380 L N -0.656 120.574 121.223 0.011 0.000 0.586 380 L HA -0.158 4.191 4.340 0.016 0.000 0.356 380 L C -2.539 174.261 176.870 -0.117 0.000 0.969 380 L CA -0.788 54.024 54.840 -0.047 0.000 1.223 380 L CB -1.379 40.601 42.059 -0.132 0.000 0.020 380 L HN -0.025 nan 8.230 nan 0.000 0.091 381 P HA 0.180 nan 4.420 nan 0.000 0.271 381 P C -0.661 176.505 177.300 -0.223 0.000 1.226 381 P CA 0.144 63.110 63.100 -0.224 0.000 0.765 381 P CB 0.891 32.450 31.700 -0.235 0.000 0.835 382 T N -0.270 114.173 114.554 -0.185 0.000 2.900 382 T HA 0.735 5.094 4.350 0.016 0.000 0.295 382 T C 0.255 174.967 174.700 0.020 0.000 1.044 382 T CA -0.017 62.020 62.100 -0.106 0.000 0.995 382 T CB 1.989 70.747 68.868 -0.183 0.000 1.072 382 T HN 0.712 nan 8.240 nan 0.000 0.473 383 G N 1.071 109.890 108.800 0.032 0.000 2.475 383 G HA2 0.313 4.283 3.960 0.016 0.000 0.223 383 G HA3 0.313 4.283 3.960 0.016 0.000 0.223 383 G C 0.081 175.041 174.900 0.100 0.000 1.201 383 G CA -0.209 44.933 45.100 0.070 0.000 0.962 383 G HN 1.885 nan 8.290 nan 0.000 0.586 384 A N -0.516 122.369 122.820 0.108 0.000 2.922 384 A HA 0.718 5.047 4.320 0.016 0.000 0.298 384 A C 0.264 177.932 177.584 0.140 0.000 1.588 384 A CA 0.835 52.929 52.037 0.095 0.000 1.288 384 A CB -0.481 18.549 19.000 0.049 0.000 1.130 384 A HN 1.494 nan 8.150 nan 0.000 0.557 385 F N 0.816 120.768 119.950 0.004 0.000 2.729 385 F HA 0.206 4.743 4.527 0.016 0.000 0.304 385 F C 1.543 177.334 175.800 -0.015 0.000 1.008 385 F CA 0.709 58.709 58.000 0.001 0.000 1.188 385 F CB 0.356 39.378 39.000 0.038 0.000 0.980 385 F HN 0.547 nan 8.300 nan 0.000 0.627 386 K N 0.118 120.641 120.400 0.205 0.000 3.658 386 K HA -0.371 3.959 4.320 0.016 0.000 0.372 386 K C 0.816 177.549 176.600 0.221 0.000 0.598 386 K CA 1.248 57.620 56.287 0.143 0.000 1.635 386 K CB -1.589 30.941 32.500 0.051 0.000 1.178 386 K HN 0.890 nan 8.250 nan 0.000 0.470 387 A N -0.725 122.380 122.820 0.475 0.000 3.330 387 A HA -0.175 4.155 4.320 0.016 0.000 0.248 387 A C 0.305 178.076 177.584 0.311 0.000 1.237 387 A CA 1.597 53.914 52.037 0.467 0.000 1.268 387 A CB -1.459 17.653 19.000 0.186 0.000 1.128 387 A HN 0.489 nan 8.150 nan 0.000 0.922 388 D N -0.884 119.612 120.400 0.161 0.000 2.535 388 D HA 0.138 4.788 4.640 0.016 0.000 0.229 388 D C 1.644 177.885 176.300 -0.098 0.000 1.238 388 D CA 0.387 54.417 54.000 0.051 0.000 0.824 388 D CB -0.051 40.791 40.800 0.070 0.000 1.045 388 D HN 0.844 nan 8.370 nan 0.000 0.500 389 R N 0.080 120.387 120.500 -0.322 0.000 2.280 389 R HA -0.073 4.276 4.340 0.016 0.000 0.207 389 R C 0.014 175.954 176.300 -0.601 0.000 1.043 389 R CA 0.878 56.623 56.100 -0.592 0.000 1.006 389 R CB -0.253 29.459 30.300 -0.980 0.000 0.885 389 R HN 0.064 nan 8.270 nan 0.000 0.467 390 Y N 1.040 121.321 120.300 -0.031 0.000 2.713 390 Y HA 0.418 4.977 4.550 0.015 0.000 0.269 390 Y C -0.575 175.284 175.900 -0.068 0.000 1.106 390 Y CA -0.964 57.118 58.100 -0.030 0.000 1.174 390 Y CB 0.614 39.078 38.460 0.006 0.000 1.186 390 Y HN -0.138 nan 8.280 nan 0.000 0.555 391 K N 0.641 121.020 120.400 -0.035 0.000 2.292 391 K HA 0.216 4.546 4.320 0.016 0.000 0.270 391 K C 0.996 177.443 176.600 -0.256 0.000 1.062 391 K CA -0.086 56.065 56.287 -0.227 0.000 0.916 391 K CB 1.082 33.325 32.500 -0.428 0.000 1.166 391 K HN 0.241 nan 8.250 nan 0.000 0.458 392 S N 1.836 117.443 115.700 -0.154 0.000 2.453 392 S HA -0.147 4.333 4.470 0.016 0.000 0.231 392 S C 0.733 175.344 174.600 0.018 0.000 1.005 392 S CA 0.406 58.579 58.200 -0.044 0.000 0.949 392 S CB -0.313 62.875 63.200 -0.019 0.000 0.774 392 S HN 0.764 nan 8.310 nan 0.000 0.510 393 H N 1.115 120.199 119.070 0.023 0.000 2.781 393 H HA -0.189 4.376 4.556 0.015 0.000 0.301 393 H C 1.333 176.683 175.328 0.037 0.000 1.124 393 H CA 1.000 57.060 56.048 0.021 0.000 1.154 393 H CB -1.957 27.817 29.762 0.020 0.000 1.355 393 H HN 0.975 nan 8.280 nan 0.000 0.385 394 G N -0.180 108.685 108.800 0.108 0.000 2.157 394 G HA2 -0.305 3.664 3.960 0.016 0.000 0.239 394 G HA3 -0.305 3.664 3.960 0.016 0.000 0.239 394 G C 0.252 175.176 174.900 0.039 0.000 0.982 394 G CA 0.395 45.553 45.100 0.095 0.000 0.650 394 G HN 0.548 nan 8.290 nan 0.000 0.527 395 K N 0.657 121.089 120.400 0.053 0.000 2.276 395 K HA 0.580 4.909 4.320 0.016 0.000 0.285 395 K C 0.770 177.366 176.600 -0.007 0.000 1.062 395 K CA 0.598 56.909 56.287 0.041 0.000 0.918 395 K CB 0.359 32.900 32.500 0.067 0.000 1.055 395 K HN 0.867 nan 8.250 nan 0.000 0.477 396 G N 2.553 111.324 108.800 -0.049 0.000 2.341 396 G HA2 0.078 4.047 3.960 0.016 0.000 0.299 396 G HA3 0.078 4.047 3.960 0.016 0.000 0.299 396 G C -1.876 172.955 174.900 -0.114 0.000 1.274 396 G CA -0.848 44.226 45.100 -0.044 0.000 0.853 396 G HN 0.389 nan 8.290 nan 0.000 0.493 397 Y N 2.218 122.472 120.300 -0.077 0.000 2.636 397 Y HA 0.260 4.819 4.550 0.014 0.000 0.334 397 Y C 1.522 177.264 175.900 -0.264 0.000 1.286 397 Y CA -0.721 57.345 58.100 -0.057 0.000 1.688 397 Y CB 0.195 38.659 38.460 0.008 0.000 1.662 397 Y HN 0.324 nan 8.280 nan 0.000 0.465 398 N N 0.847 119.223 118.700 -0.541 0.000 2.398 398 N HA -0.031 4.719 4.740 0.016 0.000 0.188 398 N C -0.486 174.437 175.510 -0.977 0.000 1.122 398 N CA 0.411 52.884 53.050 -0.962 0.000 0.866 398 N CB 0.353 37.891 38.487 -1.581 0.000 0.970 398 N HN 0.479 nan 8.380 nan 0.000 0.462 399 W N 0.283 121.344 121.300 -0.398 0.000 2.936 399 W HA 0.617 5.287 4.660 0.017 0.000 0.338 399 W C 0.077 176.340 176.519 -0.428 0.000 1.121 399 W CA -1.068 55.949 57.345 -0.547 0.000 1.209 399 W CB 1.718 30.464 29.460 -1.190 0.000 1.420 399 W HN -0.246 nan 8.180 nan 0.000 0.516 400 G N 1.640 110.580 108.800 0.234 0.000 2.571 400 G HA2 0.338 4.307 3.960 0.016 0.000 0.304 400 G HA3 0.338 4.307 3.960 0.016 0.000 0.304 400 G C -1.184 174.083 174.900 0.612 0.000 1.314 400 G CA -0.730 44.606 45.100 0.394 0.000 0.975 400 G HN 0.309 nan 8.290 nan 0.000 0.485 401 N N 0.649 119.734 118.700 0.642 0.000 2.485 401 N HA 0.210 4.959 4.740 0.016 0.000 0.243 401 N C -1.414 174.446 175.510 0.583 0.000 0.987 401 N CA -0.354 53.038 53.050 0.570 0.000 0.940 401 N CB 1.632 40.393 38.487 0.455 0.000 1.122 401 N HN 0.496 nan 8.380 nan 0.000 0.509 402 Y N 2.491 122.993 120.300 0.337 0.000 2.327 402 Y HA 0.254 4.818 4.550 0.023 0.000 0.336 402 Y C 0.019 175.895 175.900 -0.039 0.000 1.035 402 Y CA -0.826 57.377 58.100 0.171 0.000 1.165 402 Y CB 0.521 39.052 38.460 0.118 0.000 1.181 402 Y HN 0.346 nan 8.280 nan 0.000 0.494 403 N N 3.975 122.217 118.700 -0.763 0.000 2.439 403 N HA 0.049 4.798 4.740 0.016 0.000 0.249 403 N C 0.557 175.324 175.510 -1.239 0.000 1.003 403 N CA 0.359 52.721 53.050 -1.147 0.000 0.942 403 N CB 1.320 39.281 38.487 -0.877 0.000 1.115 403 N HN 0.874 nan 8.380 nan 0.000 0.505 404 T N 0.301 114.282 114.554 -0.954 0.000 3.055 404 T HA 0.057 4.416 4.350 0.016 0.000 0.265 404 T C 1.035 175.526 174.700 -0.348 0.000 1.111 404 T CA 0.731 62.452 62.100 -0.631 0.000 1.118 404 T CB 0.298 69.008 68.868 -0.263 0.000 0.909 404 T HN 0.391 nan 8.240 nan 0.000 0.501 405 E N 1.793 121.785 120.200 -0.347 0.000 2.127 405 E HA -0.003 4.356 4.350 0.016 0.000 0.191 405 E C 2.486 178.991 176.600 -0.158 0.000 0.964 405 E CA 1.604 57.885 56.400 -0.199 0.000 0.832 405 E CB -0.388 29.210 29.700 -0.169 0.000 0.790 405 E HN 0.775 nan 8.360 nan 0.000 0.465 406 T N -1.397 113.038 114.554 -0.197 0.000 3.100 406 T HA 0.020 4.380 4.350 0.016 0.000 0.253 406 T C 0.608 175.263 174.700 -0.075 0.000 1.118 406 T CA -0.043 61.989 62.100 -0.112 0.000 1.058 406 T CB -0.042 68.769 68.868 -0.095 0.000 0.953 406 T HN 0.064 nan 8.240 nan 0.000 0.515 407 Q N 1.004 120.733 119.800 -0.119 0.000 2.439 407 Q HA -0.133 4.216 4.340 0.016 0.000 0.325 407 Q C -0.924 175.156 176.000 0.132 0.000 1.372 407 Q CA 0.475 56.297 55.803 0.031 0.000 0.909 407 Q CB -0.878 27.924 28.738 0.107 0.000 1.167 407 Q HN 0.479 nan 8.270 nan 0.000 0.418 408 K N 0.498 120.929 120.400 0.051 0.000 2.345 408 K HA 0.431 4.760 4.320 0.016 0.000 0.255 408 K C -0.569 176.206 176.600 0.291 0.000 0.934 408 K CA -0.642 55.738 56.287 0.155 0.000 0.801 408 K CB 2.183 34.730 32.500 0.078 0.000 1.137 408 K HN 0.282 nan 8.250 nan 0.000 0.424 409 c N 3.876 122.705 118.600 0.382 0.000 2.203 409 c HA 0.293 4.872 4.570 0.016 0.000 0.325 409 c C -0.197 174.144 174.090 0.418 0.000 1.156 409 c CA -0.442 56.154 56.329 0.444 0.000 1.597 409 c CB -1.035 41.683 42.510 0.346 0.000 2.148 409 c HN 0.681 nan 8.230 nan 0.000 0.472 410 E N 6.265 126.716 120.200 0.418 0.000 2.001 410 E HA 0.384 4.743 4.350 0.016 0.000 0.279 410 E C -0.453 176.465 176.600 0.531 0.000 1.045 410 E CA 0.109 56.753 56.400 0.407 0.000 0.833 410 E CB 0.792 30.709 29.700 0.362 0.000 1.077 410 E HN 0.680 nan 8.360 nan 0.000 0.397 411 I N 4.182 125.066 120.570 0.524 0.000 2.460 411 I HA 0.517 4.696 4.170 0.016 0.000 0.298 411 I C -0.305 176.202 176.117 0.650 0.000 0.989 411 I CA -1.057 60.551 61.300 0.514 0.000 1.173 411 I CB 0.698 38.974 38.000 0.461 0.000 1.338 411 I HN 0.411 nan 8.210 nan 0.000 0.456 412 F N 2.904 123.140 119.950 0.477 0.000 2.693 412 F HA 0.437 4.974 4.527 0.017 0.000 0.309 412 F C -0.312 175.677 175.800 0.315 0.000 1.129 412 F CA -1.067 57.161 58.000 0.380 0.000 0.948 412 F CB 0.970 40.094 39.000 0.208 0.000 1.315 412 F HN 0.428 nan 8.300 nan 0.000 0.447 413 N N 0.505 119.300 118.700 0.157 0.000 2.204 413 N HA 0.174 4.923 4.740 0.016 0.000 0.219 413 N C -0.782 174.840 175.510 0.186 0.000 1.151 413 N CA 0.274 53.298 53.050 -0.044 0.000 0.867 413 N CB 0.448 38.407 38.487 -0.880 0.000 1.043 413 N HN 0.618 nan 8.380 nan 0.000 0.516 414 V N -1.206 118.801 119.914 0.154 0.000 2.547 414 V HA 0.563 4.692 4.120 0.016 0.000 0.299 414 V C 0.171 175.907 176.094 -0.596 0.000 1.040 414 V CA -1.453 60.798 62.300 -0.082 0.000 0.913 414 V CB 1.015 32.813 31.823 -0.041 0.000 0.992 414 V HN 0.224 nan 8.190 nan 0.000 0.449 415 K N 4.405 124.415 120.400 -0.649 0.000 2.368 415 K HA 0.476 4.805 4.320 0.016 0.000 0.282 415 K C -2.468 173.790 176.600 -0.571 0.000 1.035 415 K CA -1.046 54.671 56.287 -0.950 0.000 0.973 415 K CB 0.313 32.628 32.500 -0.308 0.000 0.957 415 K HN 0.598 nan 8.250 nan 0.000 0.474 416 P HA 0.028 nan 4.420 nan 0.000 0.278 416 P C -0.327 176.894 177.300 -0.133 0.000 1.238 416 P CA -0.464 62.442 63.100 -0.323 0.000 0.794 416 P CB 1.273 32.766 31.700 -0.346 0.000 0.955 417 T N -2.023 112.487 114.554 -0.073 0.000 3.200 417 T HA 0.414 4.773 4.350 0.016 0.000 0.284 417 T C 0.450 175.110 174.700 -0.068 0.000 1.009 417 T CA -0.281 61.824 62.100 0.008 0.000 0.907 417 T CB -1.303 67.600 68.868 0.057 0.000 1.120 417 T HN 0.737 nan 8.240 nan 0.000 0.534 418 c N -0.317 118.123 118.600 -0.267 0.000 0.000 418 c HA 0.782 5.362 4.570 0.016 0.000 0.000 418 c C -1.959 171.635 174.090 -0.827 0.000 0.000 418 c CA -1.568 54.182 56.329 -0.965 0.000 0.000 418 c CB 0.505 42.367 42.510 -1.080 0.000 0.000 418 c HN 0.406 nan 8.230 nan 0.000 0.000 419 L N 1.095 121.504 121.223 -1.357 0.000 2.381 419 L HA 0.705 5.054 4.340 0.016 0.000 0.268 419 L C -0.704 175.915 176.870 -0.419 0.000 0.997 419 L CA -0.679 53.771 54.840 -0.649 0.000 0.818 419 L CB 1.714 43.506 42.059 -0.446 0.000 1.310 419 L HN 0.631 nan 8.230 nan 0.000 0.416 420 I N 1.926 122.342 120.570 -0.257 0.000 2.392 420 I HA 0.222 4.401 4.170 0.016 0.000 0.295 420 I C -0.006 176.050 176.117 -0.102 0.000 0.985 420 I CA -0.461 60.749 61.300 -0.150 0.000 1.221 420 I CB 1.557 39.450 38.000 -0.178 0.000 1.366 420 I HN 0.530 nan 8.210 nan 0.000 0.467 421 N N 5.934 124.616 118.700 -0.031 0.000 2.401 421 N HA 0.165 4.915 4.740 0.016 0.000 0.255 421 N C -1.067 174.443 175.510 -0.001 0.000 1.110 421 N CA 0.175 53.225 53.050 -0.001 0.000 0.949 421 N CB 0.325 38.831 38.487 0.032 0.000 1.110 421 N HN 0.563 nan 8.380 nan 0.000 0.490 422 N N 1.603 120.314 118.700 0.018 0.000 2.537 422 N HA 0.052 4.802 4.740 0.016 0.000 0.281 422 N C -0.180 175.398 175.510 0.112 0.000 1.097 422 N CA -0.312 52.776 53.050 0.064 0.000 0.964 422 N CB 1.156 39.678 38.487 0.058 0.000 1.588 422 N HN 0.440 nan 8.380 nan 0.000 0.511 423 S N 0.845 116.592 115.700 0.080 0.000 2.515 423 S HA -0.026 4.453 4.470 0.016 0.000 0.231 423 S C 1.005 175.624 174.600 0.031 0.000 0.987 423 S CA 0.516 58.746 58.200 0.051 0.000 0.936 423 S CB -0.011 63.206 63.200 0.028 0.000 0.766 423 S HN 0.401 nan 8.310 nan 0.000 0.528 424 S N 0.325 116.049 115.700 0.041 0.000 2.605 424 S HA 0.341 4.821 4.470 0.016 0.000 0.217 424 S C -0.652 173.759 174.600 -0.316 0.000 0.958 424 S CA -0.331 57.791 58.200 -0.131 0.000 0.919 424 S CB -0.224 62.866 63.200 -0.183 0.000 0.780 424 S HN 0.588 nan 8.310 nan 0.000 0.507 425 Y N 0.244 120.508 120.300 -0.060 0.000 2.499 425 Y HA 0.600 5.148 4.550 -0.004 0.000 0.347 425 Y C -0.231 175.664 175.900 -0.009 0.000 0.987 425 Y CA -1.127 56.943 58.100 -0.049 0.000 1.044 425 Y CB 1.260 39.692 38.460 -0.047 0.000 1.245 425 Y HN -0.032 nan 8.280 nan 0.000 0.461 426 I N 2.451 123.146 120.570 0.209 0.000 2.498 426 I HA 0.603 4.783 4.170 0.016 0.000 0.290 426 I C -0.646 175.570 176.117 0.165 0.000 1.032 426 I CA -1.080 60.326 61.300 0.177 0.000 1.073 426 I CB 1.867 40.007 38.000 0.233 0.000 1.251 426 I HN 0.669 nan 8.210 nan 0.000 0.426 427 A N 4.249 127.058 122.820 -0.017 0.000 2.289 427 A HA 0.692 5.021 4.320 0.016 0.000 0.298 427 A C -0.190 177.449 177.584 0.092 0.000 1.208 427 A CA -0.213 51.692 52.037 -0.220 0.000 0.845 427 A CB 0.960 19.343 19.000 -1.029 0.000 1.125 427 A HN 0.673 nan 8.150 nan 0.000 0.517 428 T N 0.844 115.619 114.554 0.369 0.000 2.906 428 T HA 0.768 5.127 4.350 0.016 0.000 0.295 428 T C -0.162 174.813 174.700 0.458 0.000 1.061 428 T CA 0.228 62.553 62.100 0.374 0.000 1.000 428 T CB 1.445 70.468 68.868 0.259 0.000 1.103 428 T HN 1.247 nan 8.240 nan 0.000 0.486 429 T N -0.087 114.664 114.554 0.328 0.000 2.901 429 T HA 0.718 5.077 4.350 0.016 0.000 0.293 429 T C 1.363 176.096 174.700 0.055 0.000 1.084 429 T CA -0.147 62.048 62.100 0.158 0.000 1.008 429 T CB 1.257 70.243 68.868 0.197 0.000 1.170 429 T HN 0.607 nan 8.240 nan 0.000 0.509 430 A N 0.510 123.276 122.820 -0.090 0.000 2.015 430 A HA 0.173 4.502 4.320 0.016 0.000 0.219 430 A C 2.125 179.747 177.584 0.064 0.000 1.163 430 A CA 0.970 53.006 52.037 -0.003 0.000 0.646 430 A CB -1.016 17.923 19.000 -0.102 0.000 0.806 430 A HN 0.805 nan 8.150 nan 0.000 0.448 431 L N -0.205 121.017 121.223 -0.002 0.000 2.313 431 L HA -0.002 4.347 4.340 0.016 0.000 0.214 431 L C 1.027 178.031 176.870 0.223 0.000 1.119 431 L CA -0.099 54.770 54.840 0.048 0.000 0.809 431 L CB -0.372 41.672 42.059 -0.024 0.000 0.933 431 L HN 0.154 nan 8.230 nan 0.000 0.449 432 S N -1.224 114.608 115.700 0.220 0.000 2.584 432 S HA 0.006 4.486 4.470 0.016 0.000 0.270 432 S C 0.270 175.025 174.600 0.257 0.000 1.346 432 S CA -0.467 57.895 58.200 0.269 0.000 1.018 432 S CB 0.246 63.599 63.200 0.255 0.000 0.899 432 S HN 0.201 nan 8.310 nan 0.000 0.542 433 H N 3.463 122.591 119.070 0.096 0.000 2.928 433 H HA 0.025 4.590 4.556 0.015 0.000 0.338 433 H C -1.507 173.884 175.328 0.105 0.000 1.047 433 H CA -1.232 54.855 56.048 0.066 0.000 1.435 433 H CB 0.891 30.585 29.762 -0.114 0.000 1.428 433 H HN 0.344 nan 8.280 nan 0.000 0.590 434 P HA -0.117 nan 4.420 nan 0.000 0.219 434 P C 1.150 178.585 177.300 0.226 0.000 1.146 434 P CA 1.292 64.465 63.100 0.122 0.000 0.808 434 P CB 0.592 32.443 31.700 0.251 0.000 0.779 435 I N -1.844 118.889 120.570 0.271 0.000 3.812 435 I HA 0.100 4.280 4.170 0.016 0.000 0.292 435 I C 0.751 176.977 176.117 0.181 0.000 1.206 435 I CA -0.049 61.371 61.300 0.200 0.000 1.370 435 I CB 0.187 38.241 38.000 0.090 0.000 1.328 435 I HN -0.247 nan 8.210 nan 0.000 0.453 436 E N 1.929 122.261 120.200 0.221 0.000 2.417 436 E HA 0.159 4.518 4.350 0.016 0.000 0.261 436 E C -0.927 175.705 176.600 0.054 0.000 1.000 436 E CA 0.025 56.435 56.400 0.017 0.000 0.919 436 E CB 1.028 30.595 29.700 -0.221 0.000 0.955 436 E HN -0.005 nan 8.360 nan 0.000 0.455 437 V N 3.402 123.342 119.914 0.042 0.000 2.715 437 V HA 0.345 4.474 4.120 0.016 0.000 0.310 437 V C 0.098 176.221 176.094 0.049 0.000 1.054 437 V CA -0.688 61.651 62.300 0.064 0.000 0.928 437 V CB 1.639 33.506 31.823 0.072 0.000 1.007 437 V HN 0.769 nan 8.190 nan 0.000 0.437 438 E N 0.000 120.241 120.200 0.068 0.000 2.725 438 E HA 0.000 4.359 4.350 0.016 0.000 0.291 438 E CA 0.000 56.440 56.400 0.066 0.000 0.976 438 E CB 0.000 29.745 29.700 0.074 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440