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 1o9s_1_A DATA FIRST_RESID 117 DATA SEQUENCE GVCWIYYPDG GSLVGEVNED GEMTGEKIAY VYPDERTALY GKFIDGEMIE DATA SEQUENCE GKLATLMSTE EGRPHFELMP GNSVYHFDKS TSSCISTNAL LPDPYESERV DATA SEQUENCE YVAESLISSA GEGLFSKVAV GPNTVMSFYN GVRITHQEVD SRDWALNGNT DATA SEQUENCE LSLDEETVID VPEPYNHVSK YCASLGHKAN HSFTPNCIYD MFVHPRFGPI DATA SEQUENCE KCIRTLRAVE ADEELTVAYG YDHSPPGKSG PEAPEWYQVE LKAFQATQQK 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 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 117 G C 0.000 174.892 174.900 -0.014 0.000 0.946 117 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 118 V N 1.495 121.402 119.914 -0.012 0.000 2.644 118 V HA 0.221 4.338 4.120 -0.005 0.000 0.303 118 V C 0.850 176.938 176.094 -0.009 0.000 1.058 118 V CA 0.138 62.412 62.300 -0.043 0.000 1.228 118 V CB 0.296 32.111 31.823 -0.013 0.000 0.861 118 V HN 0.500 nan 8.190 nan 0.000 0.484 119 C N 7.382 126.623 119.300 -0.098 0.000 2.408 119 C HA 0.746 5.203 4.460 -0.005 0.000 0.321 119 C C -0.804 174.101 174.990 -0.142 0.000 1.245 119 C CA -0.914 58.080 59.018 -0.040 0.000 1.523 119 C CB 0.380 28.084 27.740 -0.060 0.000 2.178 119 C HN 0.895 nan 8.230 nan 0.000 0.488 120 W N 6.042 127.284 121.300 -0.098 0.000 2.429 120 W HA 0.677 5.335 4.660 -0.003 0.000 0.314 120 W C -0.207 176.201 176.519 -0.185 0.000 1.062 120 W CA -0.764 56.482 57.345 -0.166 0.000 1.211 120 W CB 0.997 30.413 29.460 -0.073 0.000 1.305 120 W HN 0.482 nan 8.180 nan 0.000 0.476 121 I N 4.513 124.994 120.570 -0.148 0.000 2.390 121 I HA 0.205 4.372 4.170 -0.005 0.000 0.283 121 I C -0.974 174.895 176.117 -0.414 0.000 1.016 121 I CA -1.097 60.063 61.300 -0.232 0.000 1.151 121 I CB 0.565 38.370 38.000 -0.325 0.000 1.293 121 I HN 0.265 nan 8.210 nan 0.000 0.458 122 Y N 5.356 125.543 120.300 -0.188 0.000 2.327 122 Y HA 0.350 4.897 4.550 -0.004 0.000 0.336 122 Y C 0.037 175.802 175.900 -0.225 0.000 1.035 122 Y CA -0.135 57.866 58.100 -0.166 0.000 1.165 122 Y CB 0.754 39.185 38.460 -0.048 0.000 1.181 122 Y HN 0.364 nan 8.280 nan 0.000 0.494 123 Y N 4.493 124.846 120.300 0.087 0.000 2.300 123 Y HA 0.141 4.687 4.550 -0.006 0.000 0.328 123 Y C -1.119 174.810 175.900 0.048 0.000 1.270 123 Y CA -1.975 56.136 58.100 0.019 0.000 1.352 123 Y CB 0.230 38.636 38.460 -0.089 0.000 1.286 123 Y HN 0.519 nan 8.280 nan 0.000 0.536 124 P HA -0.173 nan 4.420 nan 0.000 0.221 124 P C 0.339 177.718 177.300 0.133 0.000 1.145 124 P CA 1.710 64.889 63.100 0.133 0.000 0.795 124 P CB -0.009 31.756 31.700 0.108 0.000 0.775 125 D N -2.249 118.221 120.400 0.118 0.000 2.355 125 D HA 0.114 4.751 4.640 -0.005 0.000 0.218 125 D C 1.504 177.931 176.300 0.212 0.000 1.004 125 D CA 0.883 54.971 54.000 0.147 0.000 0.880 125 D CB -0.668 40.152 40.800 0.034 0.000 0.911 125 D HN 0.238 nan 8.370 nan 0.000 0.528 126 G N -0.963 107.961 108.800 0.207 0.000 2.238 126 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.217 126 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.217 126 G C 0.686 175.750 174.900 0.274 0.000 0.996 126 G CA -0.156 45.096 45.100 0.252 0.000 0.632 126 G HN 0.758 nan 8.290 nan 0.000 0.503 127 G N 0.044 108.965 108.800 0.202 0.000 2.634 127 G HA2 0.689 4.646 3.960 -0.005 0.000 0.255 127 G HA3 0.689 4.646 3.960 -0.005 0.000 0.255 127 G C 0.254 175.168 174.900 0.023 0.000 1.205 127 G CA 1.090 46.236 45.100 0.076 0.000 0.884 127 G HN 1.766 nan 8.290 nan 0.000 0.549 128 S N -1.223 114.281 115.700 -0.326 0.000 2.570 128 S HA 0.629 5.095 4.470 -0.005 0.000 0.270 128 S C -1.518 172.843 174.600 -0.399 0.000 1.149 128 S CA -0.862 57.067 58.200 -0.450 0.000 0.837 128 S CB 1.882 64.586 63.200 -0.827 0.000 1.124 128 S HN 0.478 nan 8.310 nan 0.000 0.465 129 L N 1.580 122.571 121.223 -0.386 0.000 2.322 129 L HA 0.828 5.165 4.340 -0.005 0.000 0.281 129 L C -1.043 175.535 176.870 -0.486 0.000 1.014 129 L CA -0.371 54.258 54.840 -0.352 0.000 0.815 129 L CB 1.680 43.582 42.059 -0.262 0.000 1.247 129 L HN 0.778 nan 8.230 nan 0.000 0.421 130 V N 2.200 121.765 119.914 -0.581 0.000 2.808 130 V HA 1.015 5.132 4.120 -0.005 0.000 0.308 130 V C -0.028 175.720 176.094 -0.576 0.000 1.099 130 V CA -0.406 61.435 62.300 -0.766 0.000 0.920 130 V CB 1.580 32.655 31.823 -1.246 0.000 1.014 130 V HN 0.909 nan 8.190 nan 0.000 0.425 131 G N 2.113 110.614 108.800 -0.497 0.000 2.328 131 G HA2 0.328 4.285 3.960 -0.005 0.000 0.299 131 G HA3 0.328 4.285 3.960 -0.005 0.000 0.299 131 G C -1.410 173.355 174.900 -0.225 0.000 1.435 131 G CA -0.869 44.042 45.100 -0.315 0.000 0.865 131 G HN 0.620 nan 8.290 nan 0.000 0.601 132 E N -0.301 119.813 120.200 -0.143 0.000 2.415 132 E HA 0.314 4.661 4.350 -0.005 0.000 0.263 132 E C 1.051 177.594 176.600 -0.094 0.000 0.995 132 E CA -0.001 56.344 56.400 -0.092 0.000 0.915 132 E CB 1.330 30.997 29.700 -0.055 0.000 0.951 132 E HN 0.734 nan 8.360 nan 0.000 0.449 133 V N 1.581 121.451 119.914 -0.074 0.000 2.953 133 V HA 0.203 4.320 4.120 -0.005 0.000 0.304 133 V C 0.305 176.372 176.094 -0.044 0.000 1.073 133 V CA -1.124 61.137 62.300 -0.064 0.000 1.064 133 V CB 1.278 33.069 31.823 -0.054 0.000 1.047 133 V HN 0.713 nan 8.190 nan 0.000 0.478 134 N N 1.775 120.452 118.700 -0.039 0.000 2.294 134 N HA 0.025 4.762 4.740 -0.005 0.000 0.248 134 N C 0.871 176.368 175.510 -0.021 0.000 1.300 134 N CA 0.196 53.230 53.050 -0.027 0.000 0.925 134 N CB -0.105 38.367 38.487 -0.024 0.000 1.188 134 N HN 0.921 nan 8.380 nan 0.000 0.512 135 E N -1.818 118.372 120.200 -0.016 0.000 2.331 135 E HA -0.209 4.138 4.350 -0.005 0.000 0.199 135 E C -0.385 176.207 176.600 -0.012 0.000 1.008 135 E CA 1.331 57.724 56.400 -0.012 0.000 0.843 135 E CB -0.276 29.418 29.700 -0.009 0.000 0.761 135 E HN 0.505 nan 8.360 nan 0.000 0.507 136 D N -0.114 120.277 120.400 -0.015 0.000 2.402 136 D HA 0.138 4.775 4.640 -0.005 0.000 0.216 136 D C 0.858 177.148 176.300 -0.017 0.000 1.128 136 D CA 0.603 54.594 54.000 -0.014 0.000 0.833 136 D CB 0.794 41.586 40.800 -0.014 0.000 0.971 136 D HN 0.363 nan 8.370 nan 0.000 0.503 137 G N 1.413 110.200 108.800 -0.021 0.000 2.153 137 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.252 137 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.252 137 G C 0.077 174.956 174.900 -0.034 0.000 0.994 137 G CA 0.076 45.160 45.100 -0.026 0.000 0.698 137 G HN 0.365 nan 8.290 nan 0.000 0.521 138 E N -0.371 119.808 120.200 -0.035 0.000 2.248 138 E HA 0.527 4.874 4.350 -0.005 0.000 0.272 138 E C 0.795 177.362 176.600 -0.054 0.000 1.008 138 E CA -0.975 55.401 56.400 -0.040 0.000 0.856 138 E CB 0.593 30.276 29.700 -0.029 0.000 1.120 138 E HN 0.069 nan 8.360 nan 0.000 0.397 139 M N 2.574 122.134 119.600 -0.066 0.000 3.442 139 M HA 0.114 4.591 4.480 -0.005 0.000 0.232 139 M C -0.685 175.584 176.300 -0.051 0.000 1.508 139 M CA 0.488 55.730 55.300 -0.095 0.000 1.647 139 M CB -1.182 31.337 32.600 -0.135 0.000 1.126 139 M HN 0.343 nan 8.290 nan 0.000 0.557 140 T N 0.667 115.196 114.554 -0.042 0.000 2.840 140 T HA 0.814 5.161 4.350 -0.005 0.000 0.287 140 T C 0.294 174.978 174.700 -0.025 0.000 0.991 140 T CA -0.640 61.453 62.100 -0.012 0.000 0.964 140 T CB 2.170 71.029 68.868 -0.014 0.000 0.954 140 T HN 0.786 nan 8.240 nan 0.000 0.438 141 G N 1.441 110.233 108.800 -0.013 0.000 2.313 141 G HA2 0.358 4.315 3.960 -0.005 0.000 0.296 141 G HA3 0.358 4.315 3.960 -0.005 0.000 0.296 141 G C -0.525 174.353 174.900 -0.037 0.000 1.356 141 G CA -0.615 44.465 45.100 -0.034 0.000 0.833 141 G HN 0.379 nan 8.290 nan 0.000 0.552 142 E N -0.487 119.674 120.200 -0.065 0.000 2.472 142 E HA 0.093 4.440 4.350 -0.005 0.000 0.196 142 E C 0.599 177.065 176.600 -0.222 0.000 1.033 142 E CA 0.469 56.809 56.400 -0.099 0.000 0.886 142 E CB 0.584 30.243 29.700 -0.069 0.000 0.944 142 E HN 0.438 nan 8.360 nan 0.000 0.492 143 K N 0.876 121.134 120.400 -0.237 0.000 3.084 143 K HA 0.368 4.685 4.320 -0.005 0.000 0.210 143 K C -0.047 176.336 176.600 -0.363 0.000 1.137 143 K CA -0.084 55.957 56.287 -0.410 0.000 1.010 143 K CB 0.983 33.444 32.500 -0.066 0.000 0.806 143 K HN -0.069 nan 8.250 nan 0.000 0.460 144 I N 0.989 121.331 120.570 -0.380 0.000 2.676 144 I HA 0.538 4.705 4.170 -0.005 0.000 0.309 144 I C -0.174 175.597 176.117 -0.576 0.000 0.990 144 I CA -0.940 60.085 61.300 -0.459 0.000 1.168 144 I CB 1.811 39.492 38.000 -0.532 0.000 1.343 144 I HN 0.114 nan 8.210 nan 0.000 0.482 145 A N 3.855 126.277 122.820 -0.663 0.000 2.515 145 A HA 0.567 4.884 4.320 -0.005 0.000 0.298 145 A C -1.787 175.550 177.584 -0.412 0.000 1.059 145 A CA -0.415 51.355 52.037 -0.445 0.000 0.698 145 A CB 1.347 20.100 19.000 -0.412 0.000 1.289 145 A HN 0.606 nan 8.150 nan 0.000 0.404 146 Y N 1.820 122.006 120.300 -0.191 0.000 2.330 146 Y HA 0.604 5.151 4.550 -0.005 0.000 0.336 146 Y C -0.892 174.951 175.900 -0.095 0.000 1.036 146 Y CA -0.553 57.458 58.100 -0.149 0.000 1.125 146 Y CB 1.494 39.905 38.460 -0.082 0.000 1.194 146 Y HN 0.480 nan 8.280 nan 0.000 0.469 147 V N 7.513 126.855 119.914 -0.952 0.000 2.448 147 V HA 0.254 4.371 4.120 -0.005 0.000 0.295 147 V C -0.638 174.944 176.094 -0.854 0.000 1.025 147 V CA -1.088 60.896 62.300 -0.527 0.000 0.859 147 V CB 0.704 32.460 31.823 -0.112 0.000 0.988 147 V HN 0.738 nan 8.190 nan 0.000 0.431 148 Y N 5.275 125.387 120.300 -0.314 0.000 2.335 148 Y HA 0.143 4.691 4.550 -0.005 0.000 0.348 148 Y C -1.137 174.766 175.900 0.004 0.000 1.280 148 Y CA -0.958 57.088 58.100 -0.089 0.000 1.504 148 Y CB 0.209 38.662 38.460 -0.011 0.000 1.366 148 Y HN 0.461 nan 8.280 nan 0.000 0.621 149 P HA -0.126 nan 4.420 nan 0.000 0.231 149 P C 0.366 177.850 177.300 0.307 0.000 1.158 149 P CA 1.454 64.724 63.100 0.283 0.000 0.763 149 P CB 0.015 31.920 31.700 0.342 0.000 0.805 150 D N -0.424 120.213 120.400 0.396 0.000 2.363 150 D HA -0.123 4.514 4.640 -0.005 0.000 0.220 150 D C 0.322 176.771 176.300 0.249 0.000 0.994 150 D CA 0.145 54.353 54.000 0.346 0.000 0.890 150 D CB -0.961 40.083 40.800 0.407 0.000 0.906 150 D HN 0.150 nan 8.370 nan 0.000 0.530 151 E N -0.903 119.444 120.200 0.245 0.000 2.476 151 E HA -0.308 4.039 4.350 -0.005 0.000 0.251 151 E C 0.865 177.582 176.600 0.196 0.000 1.130 151 E CA 0.761 57.288 56.400 0.211 0.000 0.736 151 E CB -1.090 28.716 29.700 0.177 0.000 1.298 151 E HN 0.501 nan 8.360 nan 0.000 0.400 152 R N -0.728 119.910 120.500 0.230 0.000 3.350 152 R HA 0.053 4.390 4.340 -0.005 0.000 0.148 152 R C -0.089 176.364 176.300 0.254 0.000 0.732 152 R CA 0.573 56.796 56.100 0.206 0.000 1.152 152 R CB 0.636 31.038 30.300 0.170 0.000 1.613 152 R HN 0.031 nan 8.270 nan 0.000 0.529 153 T N 1.738 116.476 114.554 0.308 0.000 2.851 153 T HA 0.601 4.948 4.350 -0.005 0.000 0.298 153 T C -0.410 174.565 174.700 0.458 0.000 0.977 153 T CA 0.120 62.426 62.100 0.345 0.000 1.126 153 T CB 1.448 70.501 68.868 0.308 0.000 0.916 153 T HN 0.389 nan 8.240 nan 0.000 0.529 154 A N 3.271 126.326 122.820 0.391 0.000 2.515 154 A HA 0.807 5.124 4.320 -0.005 0.000 0.296 154 A C -1.206 176.547 177.584 0.282 0.000 1.094 154 A CA -0.885 51.343 52.037 0.320 0.000 0.718 154 A CB 1.307 20.481 19.000 0.290 0.000 1.307 154 A HN 0.786 nan 8.150 nan 0.000 0.408 155 L N 1.756 123.125 121.223 0.244 0.000 2.345 155 L HA 0.403 4.739 4.340 -0.005 0.000 0.274 155 L C -1.322 175.688 176.870 0.234 0.000 0.999 155 L CA -0.373 54.620 54.840 0.256 0.000 0.849 155 L CB 1.086 43.289 42.059 0.241 0.000 1.220 155 L HN 0.775 nan 8.230 nan 0.000 0.422 156 Y N 2.930 123.224 120.300 -0.011 0.000 2.352 156 Y HA 0.805 5.354 4.550 -0.002 0.000 0.339 156 Y C 0.356 176.265 175.900 0.015 0.000 0.992 156 Y CA 0.133 58.143 58.100 -0.150 0.000 1.100 156 Y CB 1.825 40.016 38.460 -0.449 0.000 1.192 156 Y HN 0.643 nan 8.280 nan 0.000 0.458 157 G N 4.819 113.406 108.800 -0.354 0.000 2.534 157 G HA2 0.009 3.966 3.960 -0.005 0.000 0.142 157 G HA3 0.009 3.966 3.960 -0.005 0.000 0.142 157 G C -1.574 173.281 174.900 -0.075 0.000 1.178 157 G CA -1.094 43.846 45.100 -0.267 0.000 1.037 157 G HN 0.595 nan 8.290 nan 0.000 0.474 158 K N 0.346 120.708 120.400 -0.063 0.000 2.312 158 K HA 0.621 4.938 4.320 -0.005 0.000 0.287 158 K C -1.393 175.171 176.600 -0.062 0.000 1.062 158 K CA -0.215 56.053 56.287 -0.032 0.000 0.934 158 K CB 0.178 32.630 32.500 -0.080 0.000 1.027 158 K HN 0.209 nan 8.250 nan 0.000 0.478 159 F N 4.023 123.905 119.950 -0.114 0.000 2.588 159 F HA 0.506 5.030 4.527 -0.004 0.000 0.314 159 F C -0.210 175.539 175.800 -0.086 0.000 1.069 159 F CA -0.821 57.122 58.000 -0.096 0.000 0.931 159 F CB 1.590 40.523 39.000 -0.112 0.000 1.260 159 F HN 0.258 nan 8.300 nan 0.000 0.465 160 I N 1.908 122.530 120.570 0.088 0.000 2.439 160 I HA 0.232 4.399 4.170 -0.005 0.000 0.285 160 I C -0.700 175.428 176.117 0.017 0.000 1.021 160 I CA -0.544 60.774 61.300 0.030 0.000 1.091 160 I CB 1.575 39.571 38.000 -0.007 0.000 1.242 160 I HN 0.619 nan 8.210 nan 0.000 0.439 161 D N 5.335 125.740 120.400 0.008 0.000 2.708 161 D HA -0.200 4.437 4.640 -0.005 0.000 0.236 161 D C 1.089 177.382 176.300 -0.011 0.000 1.146 161 D CA 1.754 55.746 54.000 -0.013 0.000 0.662 161 D CB -0.685 40.100 40.800 -0.026 0.000 1.059 161 D HN 1.116 nan 8.370 nan 0.000 0.428 162 G N -0.363 108.457 108.800 0.034 0.000 2.199 162 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.254 162 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.254 162 G C 0.120 175.116 174.900 0.160 0.000 0.982 162 G CA 0.477 45.615 45.100 0.064 0.000 0.632 162 G HN 0.685 nan 8.290 nan 0.000 0.529 163 E N 0.264 120.499 120.200 0.059 0.000 2.200 163 E HA 0.566 4.913 4.350 -0.005 0.000 0.283 163 E C 0.601 177.091 176.600 -0.184 0.000 1.015 163 E CA -0.850 55.470 56.400 -0.134 0.000 0.819 163 E CB 0.397 29.948 29.700 -0.248 0.000 1.081 163 E HN 0.325 nan 8.360 nan 0.000 0.397 164 M N 6.652 126.012 119.600 -0.401 0.000 2.220 164 M HA 0.066 4.543 4.480 -0.005 0.000 0.343 164 M C -0.063 175.979 176.300 -0.431 0.000 1.470 164 M CA -0.298 54.434 55.300 -0.947 0.000 1.161 164 M CB 0.421 32.608 32.600 -0.687 0.000 1.737 164 M HN 0.678 nan 8.290 nan 0.000 0.464 165 I N 2.682 122.981 120.570 -0.452 0.000 2.556 165 I HA 0.123 4.290 4.170 -0.005 0.000 0.251 165 I C 0.666 176.692 176.117 -0.151 0.000 1.105 165 I CA 1.137 62.322 61.300 -0.192 0.000 1.436 165 I CB -0.492 37.418 38.000 -0.149 0.000 1.139 165 I HN 0.674 nan 8.210 nan 0.000 0.438 166 E N 1.105 121.180 120.200 -0.208 0.000 2.528 166 E HA 0.450 4.797 4.350 -0.005 0.000 0.277 166 E C -0.725 175.812 176.600 -0.105 0.000 0.980 166 E CA -0.224 56.108 56.400 -0.113 0.000 0.796 166 E CB 1.160 30.808 29.700 -0.086 0.000 1.427 166 E HN 0.218 nan 8.360 nan 0.000 0.394 167 G N 3.728 112.505 108.800 -0.039 0.000 2.368 167 G HA2 0.380 4.337 3.960 -0.005 0.000 0.320 167 G HA3 0.380 4.337 3.960 -0.005 0.000 0.320 167 G C -0.599 174.432 174.900 0.217 0.000 1.158 167 G CA -0.535 44.612 45.100 0.078 0.000 0.912 167 G HN 0.284 nan 8.290 nan 0.000 0.456 168 K N 1.520 122.039 120.400 0.199 0.000 2.123 168 K HA 0.335 4.652 4.320 -0.005 0.000 0.259 168 K C -0.395 176.374 176.600 0.282 0.000 0.960 168 K CA -0.912 55.507 56.287 0.220 0.000 0.872 168 K CB 2.372 34.967 32.500 0.158 0.000 1.079 168 K HN 0.348 nan 8.250 nan 0.000 0.440 169 L N 2.381 123.798 121.223 0.324 0.000 2.540 169 L HA 0.133 4.470 4.340 -0.005 0.000 0.276 169 L C -0.549 176.450 176.870 0.215 0.000 1.212 169 L CA 1.032 56.053 54.840 0.301 0.000 0.893 169 L CB 0.039 42.283 42.059 0.308 0.000 1.138 169 L HN 0.833 nan 8.230 nan 0.000 0.491 170 A N 3.153 126.096 122.820 0.206 0.000 2.583 170 A HA 0.847 5.164 4.320 -0.005 0.000 0.289 170 A C -0.764 176.957 177.584 0.229 0.000 1.151 170 A CA -0.553 51.591 52.037 0.179 0.000 0.695 170 A CB 1.471 20.527 19.000 0.094 0.000 1.290 170 A HN 0.564 nan 8.150 nan 0.000 0.419 171 T N 1.269 115.967 114.554 0.241 0.000 2.812 171 T HA 0.467 4.814 4.350 -0.005 0.000 0.282 171 T C -0.794 174.062 174.700 0.260 0.000 0.990 171 T CA -0.275 61.963 62.100 0.229 0.000 0.960 171 T CB 1.050 70.004 68.868 0.143 0.000 0.948 171 T HN 0.738 nan 8.240 nan 0.000 0.438 172 L N 4.782 126.146 121.223 0.234 0.000 2.385 172 L HA 0.371 4.708 4.340 -0.005 0.000 0.281 172 L C 0.862 177.711 176.870 -0.034 0.000 1.106 172 L CA 0.452 55.272 54.840 -0.034 0.000 0.856 172 L CB -0.117 41.963 42.059 0.035 0.000 1.186 172 L HN 0.769 nan 8.230 nan 0.000 0.453 173 M N 2.170 121.716 119.600 -0.089 0.000 2.398 173 M HA 0.136 4.613 4.480 -0.005 0.000 0.261 173 M C 0.565 176.861 176.300 -0.006 0.000 1.125 173 M CA 0.779 56.069 55.300 -0.016 0.000 1.183 173 M CB 0.060 32.660 32.600 0.000 0.000 1.322 173 M HN 0.821 nan 8.290 nan 0.000 0.467 174 S N -1.347 114.351 115.700 -0.003 0.000 2.656 174 S HA 0.580 5.047 4.470 -0.005 0.000 0.273 174 S C -0.753 173.902 174.600 0.092 0.000 1.168 174 S CA -0.877 57.353 58.200 0.050 0.000 0.817 174 S CB 2.415 65.656 63.200 0.069 0.000 1.146 174 S HN 0.081 nan 8.310 nan 0.000 0.475 175 T N 1.430 116.054 114.554 0.116 0.000 2.893 175 T HA 0.643 4.990 4.350 -0.005 0.000 0.293 175 T C -1.673 173.127 174.700 0.166 0.000 1.027 175 T CA -0.545 61.626 62.100 0.117 0.000 0.988 175 T CB 1.674 70.590 68.868 0.081 0.000 1.043 175 T HN 0.579 nan 8.240 nan 0.000 0.461 176 E N 2.338 122.674 120.200 0.228 0.000 2.220 176 E HA 0.203 4.550 4.350 -0.005 0.000 0.256 176 E C -0.364 176.319 176.600 0.139 0.000 0.881 176 E CA -0.388 56.134 56.400 0.204 0.000 0.766 176 E CB 1.116 31.003 29.700 0.312 0.000 1.187 176 E HN 0.773 nan 8.360 nan 0.000 0.419 177 E N 1.701 121.951 120.200 0.083 0.000 2.269 177 E HA -0.322 4.025 4.350 -0.005 0.000 0.223 177 E C 0.698 177.353 176.600 0.090 0.000 1.244 177 E CA 0.647 57.087 56.400 0.065 0.000 0.713 177 E CB -1.267 28.469 29.700 0.059 0.000 1.178 177 E HN 1.033 nan 8.360 nan 0.000 0.370 178 G N 0.170 109.036 108.800 0.110 0.000 2.253 178 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.251 178 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.251 178 G C 0.273 175.387 174.900 0.357 0.000 0.998 178 G CA 0.427 45.669 45.100 0.235 0.000 0.621 178 G HN 0.308 nan 8.290 nan 0.000 0.524 179 R N 1.582 122.172 120.500 0.150 0.000 2.234 179 R HA 0.467 4.804 4.340 -0.005 0.000 0.324 179 R C -2.642 173.491 176.300 -0.279 0.000 1.054 179 R CA -1.584 54.505 56.100 -0.019 0.000 0.912 179 R CB 1.291 31.577 30.300 -0.022 0.000 1.030 179 R HN 0.210 nan 8.270 nan 0.000 0.455 180 P HA 0.179 nan 4.420 nan 0.000 0.282 180 P C -1.071 175.624 177.300 -1.009 0.000 1.259 180 P CA -0.399 62.369 63.100 -0.553 0.000 0.826 180 P CB 1.000 32.394 31.700 -0.509 0.000 1.064 181 H N 1.286 120.099 119.070 -0.428 0.000 2.658 181 H HA 0.396 4.949 4.556 -0.005 0.000 0.337 181 H C -0.676 174.357 175.328 -0.491 0.000 1.009 181 H CA -0.153 55.705 56.048 -0.317 0.000 1.231 181 H CB 0.560 30.237 29.762 -0.142 0.000 1.508 181 H HN 0.317 nan 8.280 nan 0.000 0.517 182 F N 1.377 121.256 119.950 -0.118 0.000 2.507 182 F HA 0.240 4.765 4.527 -0.003 0.000 0.327 182 F C 0.692 176.407 175.800 -0.141 0.000 1.068 182 F CA -0.965 56.914 58.000 -0.201 0.000 0.965 182 F CB 1.827 40.505 39.000 -0.536 0.000 1.192 182 F HN 0.463 nan 8.300 nan 0.000 0.476 183 E N 2.481 122.753 120.200 0.120 0.000 2.151 183 E HA 0.474 4.821 4.350 -0.005 0.000 0.275 183 E C -1.412 175.239 176.600 0.086 0.000 0.936 183 E CA -0.729 55.719 56.400 0.079 0.000 0.777 183 E CB 1.873 31.614 29.700 0.069 0.000 1.108 183 E HN 0.586 nan 8.360 nan 0.000 0.401 184 L N 3.968 125.233 121.223 0.069 0.000 2.360 184 L HA 0.200 4.537 4.340 -0.005 0.000 0.276 184 L C 0.118 177.044 176.870 0.093 0.000 1.121 184 L CA -0.582 54.312 54.840 0.090 0.000 0.845 184 L CB 0.810 42.931 42.059 0.103 0.000 1.143 184 L HN 0.607 nan 8.230 nan 0.000 0.452 185 M N 4.445 124.110 119.600 0.108 0.000 2.291 185 M HA 0.396 4.873 4.480 -0.005 0.000 0.324 185 M C -1.912 174.440 176.300 0.086 0.000 1.148 185 M CA -2.263 53.096 55.300 0.098 0.000 1.104 185 M CB -0.462 32.207 32.600 0.114 0.000 1.483 185 M HN 0.260 nan 8.290 nan 0.000 0.467 186 P HA 0.618 nan 4.420 nan 0.000 0.274 186 P C -0.022 177.314 177.300 0.059 0.000 1.256 186 P CA 0.049 63.184 63.100 0.058 0.000 0.795 186 P CB 0.485 32.213 31.700 0.047 0.000 1.038 187 G N 0.399 109.226 108.800 0.045 0.000 2.541 187 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.686 187 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.686 187 G C -0.341 174.574 174.900 0.026 0.000 1.286 187 G CA -0.559 44.562 45.100 0.037 0.000 0.894 187 G HN 0.540 nan 8.290 nan 0.000 0.575 188 N N -0.565 118.138 118.700 0.004 0.000 2.160 188 N HA 0.146 4.883 4.740 -0.005 0.000 0.226 188 N C 0.272 175.748 175.510 -0.057 0.000 1.256 188 N CA 0.020 53.061 53.050 -0.014 0.000 0.890 188 N CB 0.843 39.322 38.487 -0.014 0.000 1.116 188 N HN 0.436 nan 8.380 nan 0.000 0.517 189 S N 1.659 117.309 115.700 -0.084 0.000 2.498 189 S HA 0.147 4.614 4.470 -0.005 0.000 0.281 189 S C 0.615 174.996 174.600 -0.365 0.000 1.265 189 S CA -0.396 57.668 58.200 -0.226 0.000 1.071 189 S CB 0.716 63.776 63.200 -0.235 0.000 0.894 189 S HN 0.112 nan 8.310 nan 0.000 0.491 190 V N 2.633 122.318 119.914 -0.380 0.000 2.834 190 V HA 0.736 4.853 4.120 -0.005 0.000 0.313 190 V C -1.114 174.651 176.094 -0.547 0.000 1.060 190 V CA -0.910 61.203 62.300 -0.312 0.000 0.989 190 V CB 0.595 32.349 31.823 -0.114 0.000 1.041 190 V HN 0.719 nan 8.190 nan 0.000 0.459 191 Y N 1.871 122.200 120.300 0.048 0.000 2.536 191 Y HA 0.823 5.370 4.550 -0.006 0.000 0.347 191 Y C 0.189 176.103 175.900 0.023 0.000 1.000 191 Y CA -0.692 57.415 58.100 0.011 0.000 1.051 191 Y CB 1.992 40.433 38.460 -0.031 0.000 1.259 191 Y HN 1.001 nan 8.280 nan 0.000 0.468 192 H N -0.156 118.934 119.070 0.034 0.000 3.016 192 H HA 0.322 4.875 4.556 -0.004 0.000 0.362 192 H C -1.538 173.781 175.328 -0.016 0.000 1.233 192 H CA -1.324 54.698 56.048 -0.044 0.000 1.124 192 H CB 1.176 30.905 29.762 -0.056 0.000 1.850 192 H HN 0.633 nan 8.280 nan 0.000 0.549 193 F N 2.067 121.943 119.950 -0.123 0.000 2.593 193 F HA 0.116 4.637 4.527 -0.010 0.000 0.393 193 F C -0.076 175.649 175.800 -0.125 0.000 1.037 193 F CA 0.485 58.399 58.000 -0.145 0.000 1.195 193 F CB 0.095 39.043 39.000 -0.085 0.000 1.034 193 F HN 0.699 nan 8.300 nan 0.000 0.552 194 D N 5.404 125.429 120.400 -0.625 0.000 2.846 194 D HA 0.092 4.729 4.640 -0.005 0.000 0.279 194 D C -0.581 175.440 176.300 -0.464 0.000 1.222 194 D CA -0.442 53.258 54.000 -0.500 0.000 0.769 194 D CB 0.046 40.538 40.800 -0.514 0.000 1.299 194 D HN 0.495 nan 8.370 nan 0.000 0.537 195 K N 0.902 120.872 120.400 -0.717 0.000 2.448 195 K HA 0.154 4.471 4.320 -0.005 0.000 0.278 195 K C 0.449 176.918 176.600 -0.219 0.000 1.009 195 K CA -0.135 55.888 56.287 -0.441 0.000 0.995 195 K CB 0.489 32.706 32.500 -0.473 0.000 0.917 195 K HN 0.419 nan 8.250 nan 0.000 0.481 196 S N 2.151 117.772 115.700 -0.133 0.000 2.576 196 S HA 0.099 4.565 4.470 -0.005 0.000 0.272 196 S C 0.281 174.815 174.600 -0.111 0.000 1.352 196 S CA -0.207 57.919 58.200 -0.124 0.000 1.021 196 S CB 1.032 64.147 63.200 -0.141 0.000 0.887 196 S HN 0.733 nan 8.310 nan 0.000 0.542 197 T N -2.166 112.324 114.554 -0.106 0.000 2.742 197 T HA 0.560 4.907 4.350 -0.005 0.000 0.282 197 T C 1.061 175.714 174.700 -0.079 0.000 1.025 197 T CA -0.169 61.883 62.100 -0.079 0.000 1.020 197 T CB 0.914 69.746 68.868 -0.060 0.000 1.317 197 T HN 0.863 nan 8.240 nan 0.000 0.538 198 S N 0.058 115.725 115.700 -0.055 0.000 2.470 198 S HA 0.023 4.490 4.470 -0.005 0.000 0.225 198 S C 1.860 176.441 174.600 -0.032 0.000 1.006 198 S CA 0.729 58.901 58.200 -0.046 0.000 0.934 198 S CB -0.650 62.529 63.200 -0.034 0.000 0.778 198 S HN 1.027 nan 8.310 nan 0.000 0.517 199 S N -0.857 114.826 115.700 -0.029 0.000 2.540 199 S HA 0.385 4.852 4.470 -0.005 0.000 0.218 199 S C 0.154 174.742 174.600 -0.020 0.000 0.977 199 S CA -0.358 57.836 58.200 -0.010 0.000 0.918 199 S CB -0.400 62.797 63.200 -0.006 0.000 0.806 199 S HN 0.524 nan 8.310 nan 0.000 0.496 200 C N 0.756 120.017 119.300 -0.065 0.000 2.968 200 C HA 0.473 4.930 4.460 -0.005 0.000 0.389 200 C C 1.024 175.902 174.990 -0.187 0.000 1.068 200 C CA -1.024 57.931 59.018 -0.104 0.000 1.272 200 C CB -0.169 27.534 27.740 -0.062 0.000 1.711 200 C HN 0.701 nan 8.230 nan 0.000 0.501 201 I N 3.571 123.929 120.570 -0.354 0.000 2.315 201 I HA 0.099 4.266 4.170 -0.005 0.000 0.248 201 I C 0.784 176.774 176.117 -0.211 0.000 1.117 201 I CA 1.698 62.742 61.300 -0.426 0.000 1.404 201 I CB 0.215 37.677 38.000 -0.896 0.000 1.071 201 I HN 0.659 nan 8.210 nan 0.000 0.419 202 S N -2.037 113.586 115.700 -0.129 0.000 2.556 202 S HA 0.217 4.684 4.470 -0.005 0.000 0.280 202 S C 0.465 175.071 174.600 0.009 0.000 1.141 202 S CA -0.300 57.904 58.200 0.008 0.000 0.883 202 S CB 1.403 64.706 63.200 0.173 0.000 1.103 202 S HN 0.181 nan 8.310 nan 0.000 0.453 203 T N 2.804 117.369 114.554 0.018 0.000 2.915 203 T HA 0.070 4.417 4.350 -0.005 0.000 0.269 203 T C 0.470 175.206 174.700 0.060 0.000 1.071 203 T CA 0.945 63.073 62.100 0.047 0.000 1.132 203 T CB -0.283 68.643 68.868 0.098 0.000 0.878 203 T HN 0.623 nan 8.240 nan 0.000 0.479 204 N N 0.779 119.515 118.700 0.060 0.000 2.791 204 N HA 0.429 5.166 4.740 -0.005 0.000 0.265 204 N C 0.606 176.155 175.510 0.065 0.000 1.580 204 N CA -0.064 53.022 53.050 0.060 0.000 0.809 204 N CB 1.372 39.889 38.487 0.050 0.000 1.178 204 N HN 0.169 nan 8.380 nan 0.000 0.499 205 A N 0.489 123.365 122.820 0.094 0.000 2.076 205 A HA -0.041 4.276 4.320 -0.005 0.000 0.220 205 A C 1.646 179.227 177.584 -0.006 0.000 1.160 205 A CA 0.969 53.079 52.037 0.121 0.000 0.653 205 A CB -0.105 19.058 19.000 0.271 0.000 0.801 205 A HN 0.494 nan 8.150 nan 0.000 0.455 206 L N -0.892 120.348 121.223 0.029 0.000 2.667 206 L HA 0.260 4.597 4.340 -0.005 0.000 0.232 206 L C 0.080 176.959 176.870 0.015 0.000 1.138 206 L CA -0.347 54.502 54.840 0.015 0.000 0.921 206 L CB 0.299 42.384 42.059 0.044 0.000 1.180 206 L HN 0.313 nan 8.230 nan 0.000 0.487 207 L N 2.478 123.716 121.223 0.024 0.000 2.282 207 L HA 0.464 4.801 4.340 -0.005 0.000 0.287 207 L C -2.357 174.575 176.870 0.103 0.000 1.075 207 L CA -1.730 53.147 54.840 0.061 0.000 0.839 207 L CB 0.309 42.403 42.059 0.058 0.000 1.219 207 L HN -0.198 nan 8.230 nan 0.000 0.434 208 P HA 0.078 nan 4.420 nan 0.000 0.272 208 P C -1.052 176.387 177.300 0.232 0.000 1.240 208 P CA -0.335 62.843 63.100 0.130 0.000 0.791 208 P CB 0.483 32.245 31.700 0.103 0.000 0.978 209 D N 1.675 122.221 120.400 0.243 0.000 2.312 209 D HA 0.065 4.702 4.640 -0.005 0.000 0.252 209 D C -1.518 174.902 176.300 0.201 0.000 1.150 209 D CA -1.887 52.280 54.000 0.278 0.000 0.870 209 D CB 1.020 42.118 40.800 0.495 0.000 1.153 209 D HN 0.129 nan 8.370 nan 0.000 0.457 210 P HA -0.128 nan 4.420 nan 0.000 0.220 210 P C 1.296 178.590 177.300 -0.009 0.000 1.152 210 P CA 0.753 63.896 63.100 0.071 0.000 0.812 210 P CB 0.007 31.747 31.700 0.067 0.000 0.792 211 Y N 1.408 121.543 120.300 -0.274 0.000 2.184 211 Y HA -0.074 4.473 4.550 -0.005 0.000 0.290 211 Y C 2.615 178.449 175.900 -0.110 0.000 1.129 211 Y CA 1.662 59.542 58.100 -0.367 0.000 1.144 211 Y CB -0.408 37.490 38.460 -0.936 0.000 0.995 211 Y HN -0.114 nan 8.280 nan 0.000 0.513 212 E N -0.582 119.719 120.200 0.168 0.000 2.077 212 E HA -0.238 4.109 4.350 -0.005 0.000 0.193 212 E C 2.387 178.972 176.600 -0.025 0.000 0.989 212 E CA 1.276 57.701 56.400 0.043 0.000 0.800 212 E CB -0.352 29.455 29.700 0.179 0.000 0.746 212 E HN 0.440 nan 8.360 nan 0.000 0.452 213 S N 0.195 115.911 115.700 0.026 0.000 2.402 213 S HA -0.220 4.247 4.470 -0.005 0.000 0.233 213 S C 1.651 176.241 174.600 -0.017 0.000 1.030 213 S CA 1.659 59.873 58.200 0.024 0.000 1.003 213 S CB -0.266 62.966 63.200 0.053 0.000 0.813 213 S HN 0.336 nan 8.310 nan 0.000 0.477 214 E N -0.422 119.729 120.200 -0.082 0.000 2.285 214 E HA 0.040 4.387 4.350 -0.005 0.000 0.194 214 E C 2.262 178.794 176.600 -0.113 0.000 0.997 214 E CA 0.504 56.842 56.400 -0.102 0.000 0.845 214 E CB 0.081 29.688 29.700 -0.155 0.000 0.782 214 E HN 0.463 nan 8.360 nan 0.000 0.491 215 R N -0.027 120.382 120.500 -0.152 0.000 2.316 215 R HA 0.106 4.443 4.340 -0.005 0.000 0.201 215 R C 0.271 176.548 176.300 -0.039 0.000 0.888 215 R CA 0.149 56.167 56.100 -0.135 0.000 1.041 215 R CB 1.273 31.412 30.300 -0.268 0.000 1.115 215 R HN -0.012 nan 8.270 nan 0.000 0.559 216 V N -2.088 117.824 119.914 -0.003 0.000 3.078 216 V HA 0.658 4.775 4.120 -0.005 0.000 0.311 216 V C -1.376 174.813 176.094 0.158 0.000 1.138 216 V CA -1.289 61.033 62.300 0.038 0.000 1.007 216 V CB 1.730 33.519 31.823 -0.056 0.000 1.045 216 V HN 0.206 nan 8.190 nan 0.000 0.432 217 Y N 0.149 120.474 120.300 0.042 0.000 2.588 217 Y HA 0.902 5.448 4.550 -0.005 0.000 0.343 217 Y C -1.199 174.767 175.900 0.109 0.000 1.065 217 Y CA -1.489 56.638 58.100 0.046 0.000 1.038 217 Y CB 1.681 40.151 38.460 0.017 0.000 1.297 217 Y HN 0.540 nan 8.280 nan 0.000 0.467 218 V N 2.729 122.745 119.914 0.171 0.000 2.439 218 V HA 0.896 5.013 4.120 -0.005 0.000 0.282 218 V C 0.049 176.249 176.094 0.177 0.000 1.039 218 V CA 0.263 62.635 62.300 0.119 0.000 0.913 218 V CB 0.530 32.395 31.823 0.070 0.000 0.983 218 V HN 1.161 nan 8.190 nan 0.000 0.460 219 A N 3.490 126.412 122.820 0.171 0.000 2.557 219 A HA 0.670 4.987 4.320 -0.005 0.000 0.292 219 A C -0.582 177.089 177.584 0.146 0.000 1.139 219 A CA -0.720 51.358 52.037 0.069 0.000 0.665 219 A CB 0.980 19.861 19.000 -0.199 0.000 1.285 219 A HN 0.765 nan 8.150 nan 0.000 0.433 220 E N 0.757 120.994 120.200 0.061 0.000 2.415 220 E HA 0.300 4.647 4.350 -0.005 0.000 0.263 220 E C 0.298 177.029 176.600 0.219 0.000 0.995 220 E CA 0.223 56.679 56.400 0.095 0.000 0.915 220 E CB 0.464 30.187 29.700 0.038 0.000 0.951 220 E HN 0.635 nan 8.360 nan 0.000 0.449 221 S N 3.531 119.342 115.700 0.184 0.000 2.568 221 S HA 0.038 4.505 4.470 -0.005 0.000 0.282 221 S C 1.181 175.870 174.600 0.149 0.000 1.338 221 S CA -0.440 57.862 58.200 0.170 0.000 1.045 221 S CB 0.406 63.607 63.200 0.001 0.000 0.873 221 S HN 0.615 nan 8.310 nan 0.000 0.516 222 L N 3.735 125.049 121.223 0.152 0.000 2.492 222 L HA 0.230 4.567 4.340 -0.005 0.000 0.223 222 L C 0.412 177.294 176.870 0.021 0.000 1.132 222 L CA 0.269 55.166 54.840 0.094 0.000 0.850 222 L CB -0.322 41.802 42.059 0.107 0.000 0.966 222 L HN 0.575 nan 8.230 nan 0.000 0.454 223 I N 0.068 120.626 120.570 -0.020 0.000 2.496 223 I HA -0.038 4.129 4.170 -0.005 0.000 0.285 223 I C 1.055 177.152 176.117 -0.033 0.000 1.080 223 I CA 0.041 61.315 61.300 -0.044 0.000 1.404 223 I CB 1.195 39.140 38.000 -0.093 0.000 1.403 223 I HN -0.051 nan 8.210 nan 0.000 0.539 224 S N 4.432 120.121 115.700 -0.018 0.000 2.629 224 S HA -0.064 4.403 4.470 -0.005 0.000 0.302 224 S C 1.025 175.608 174.600 -0.029 0.000 1.244 224 S CA 0.499 58.693 58.200 -0.011 0.000 1.098 224 S CB -0.208 62.995 63.200 0.004 0.000 0.858 224 S HN 0.825 nan 8.310 nan 0.000 0.502 225 S N 2.155 117.839 115.700 -0.027 0.000 3.270 225 S HA -0.263 4.204 4.470 -0.005 0.000 0.293 225 S C 1.016 175.564 174.600 -0.087 0.000 1.278 225 S CA 0.828 59.004 58.200 -0.040 0.000 1.038 225 S CB -1.840 61.345 63.200 -0.026 0.000 1.218 225 S HN 1.173 nan 8.310 nan 0.000 0.659 226 A N 0.450 123.206 122.820 -0.107 0.000 2.238 226 A HA 0.524 4.841 4.320 -0.005 0.000 0.208 226 A C 1.784 179.285 177.584 -0.139 0.000 1.177 226 A CA 1.289 53.218 52.037 -0.180 0.000 0.804 226 A CB -0.769 18.121 19.000 -0.183 0.000 0.823 226 A HN 2.098 nan 8.150 nan 0.000 0.482 227 G N -0.330 108.425 108.800 -0.075 0.000 2.498 227 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.251 227 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.251 227 G C -0.255 174.640 174.900 -0.009 0.000 1.170 227 G CA 0.052 45.128 45.100 -0.040 0.000 0.944 227 G HN 0.545 nan 8.290 nan 0.000 0.567 228 E N 0.583 120.783 120.200 -0.001 0.000 2.349 228 E HA 0.520 4.867 4.350 -0.005 0.000 0.262 228 E C 0.573 177.178 176.600 0.009 0.000 1.088 228 E CA 0.099 56.518 56.400 0.032 0.000 0.899 228 E CB 1.267 30.985 29.700 0.031 0.000 1.044 228 E HN 0.937 nan 8.360 nan 0.000 0.420 229 G N 0.475 109.310 108.800 0.057 0.000 2.798 229 G HA2 0.519 4.476 3.960 -0.005 0.000 0.286 229 G HA3 0.519 4.476 3.960 -0.005 0.000 0.286 229 G C -1.791 173.041 174.900 -0.113 0.000 1.389 229 G CA -0.649 44.396 45.100 -0.092 0.000 0.894 229 G HN 0.287 nan 8.290 nan 0.000 0.488 230 L N -0.151 120.862 121.223 -0.350 0.000 2.322 230 L HA 0.831 5.168 4.340 -0.005 0.000 0.281 230 L C -1.510 175.010 176.870 -0.583 0.000 1.014 230 L CA -0.795 53.863 54.840 -0.303 0.000 0.815 230 L CB 1.029 42.946 42.059 -0.236 0.000 1.247 230 L HN 0.339 nan 8.230 nan 0.000 0.421 231 F N 1.968 121.628 119.950 -0.484 0.000 2.546 231 F HA 0.508 5.031 4.527 -0.005 0.000 0.320 231 F C 0.522 176.059 175.800 -0.438 0.000 1.076 231 F CA -0.617 57.044 58.000 -0.565 0.000 0.928 231 F CB 2.117 40.522 39.000 -0.991 0.000 1.189 231 F HN 0.400 nan 8.300 nan 0.000 0.465 232 S N 1.146 116.823 115.700 -0.038 0.000 2.548 232 S HA 0.194 4.661 4.470 -0.005 0.000 0.277 232 S C 0.940 175.662 174.600 0.204 0.000 1.315 232 S CA -0.361 57.861 58.200 0.036 0.000 1.050 232 S CB 0.664 63.876 63.200 0.020 0.000 0.918 232 S HN 0.719 nan 8.310 nan 0.000 0.497 233 K N 1.887 122.412 120.400 0.209 0.000 2.314 233 K HA 0.126 4.443 4.320 -0.005 0.000 0.198 233 K C 0.347 177.006 176.600 0.099 0.000 1.045 233 K CA 0.527 56.951 56.287 0.227 0.000 0.988 233 K CB 0.286 32.871 32.500 0.141 0.000 0.783 233 K HN 0.632 nan 8.250 nan 0.000 0.484 234 V N -3.592 116.356 119.914 0.058 0.000 3.159 234 V HA 0.680 4.797 4.120 -0.005 0.000 0.308 234 V C -1.025 175.080 176.094 0.019 0.000 1.190 234 V CA -1.554 60.761 62.300 0.024 0.000 1.037 234 V CB 1.554 33.373 31.823 -0.006 0.000 1.060 234 V HN -0.059 nan 8.190 nan 0.000 0.437 235 A N 1.780 124.609 122.820 0.014 0.000 2.409 235 A HA 0.776 5.093 4.320 -0.005 0.000 0.262 235 A C 0.050 177.639 177.584 0.007 0.000 1.113 235 A CA 0.245 52.290 52.037 0.012 0.000 0.790 235 A CB 0.174 19.181 19.000 0.013 0.000 1.046 235 A HN 2.239 nan 8.150 nan 0.000 0.496 236 V N 0.391 120.310 119.914 0.007 0.000 3.102 236 V HA 0.973 5.090 4.120 -0.005 0.000 0.312 236 V C 0.432 176.535 176.094 0.015 0.000 1.135 236 V CA -0.186 62.120 62.300 0.011 0.000 1.022 236 V CB 1.281 33.108 31.823 0.007 0.000 1.056 236 V HN 1.240 nan 8.190 nan 0.000 0.436 237 G N 0.604 109.418 108.800 0.023 0.000 2.537 237 G HA2 0.710 4.667 3.960 -0.005 0.000 0.297 237 G HA3 0.710 4.667 3.960 -0.005 0.000 0.297 237 G C -2.853 172.062 174.900 0.026 0.000 1.310 237 G CA -1.681 43.433 45.100 0.024 0.000 1.027 237 G HN 0.709 nan 8.290 nan 0.000 0.505 238 P HA 0.123 nan 4.420 nan 0.000 0.272 238 P C 0.241 177.567 177.300 0.043 0.000 1.240 238 P CA -0.101 63.015 63.100 0.027 0.000 0.791 238 P CB 0.460 32.174 31.700 0.023 0.000 0.978 239 N N -1.880 116.849 118.700 0.049 0.000 2.782 239 N HA -0.123 4.614 4.740 -0.005 0.000 0.251 239 N C -1.031 174.538 175.510 0.097 0.000 1.101 239 N CA 0.987 54.080 53.050 0.071 0.000 0.764 239 N CB -1.745 36.783 38.487 0.068 0.000 1.122 239 N HN 0.356 nan 8.380 nan 0.000 0.561 240 T N 0.202 114.809 114.554 0.088 0.000 2.744 240 T HA 0.448 4.795 4.350 -0.005 0.000 0.291 240 T C 0.543 175.320 174.700 0.129 0.000 0.957 240 T CA -0.512 61.659 62.100 0.118 0.000 1.002 240 T CB 1.904 70.824 68.868 0.086 0.000 0.919 240 T HN -0.006 nan 8.240 nan 0.000 0.468 241 V N 5.497 125.534 119.914 0.205 0.000 2.572 241 V HA 0.095 4.212 4.120 -0.005 0.000 0.291 241 V C 0.841 177.030 176.094 0.158 0.000 1.039 241 V CA 0.212 62.616 62.300 0.173 0.000 1.055 241 V CB 0.719 32.675 31.823 0.222 0.000 0.969 241 V HN 0.892 nan 8.190 nan 0.000 0.482 242 M N 2.413 122.001 119.600 -0.021 0.000 2.564 242 M HA 0.253 4.730 4.480 -0.005 0.000 0.254 242 M C 0.601 176.757 176.300 -0.240 0.000 1.299 242 M CA 0.595 55.837 55.300 -0.096 0.000 1.143 242 M CB 0.725 33.270 32.600 -0.092 0.000 1.427 242 M HN 0.648 nan 8.290 nan 0.000 0.538 243 S N -0.665 114.806 115.700 -0.382 0.000 2.596 243 S HA 0.743 5.210 4.470 -0.005 0.000 0.270 243 S C -1.880 172.358 174.600 -0.603 0.000 1.155 243 S CA -0.588 57.340 58.200 -0.453 0.000 0.827 243 S CB 1.292 64.382 63.200 -0.183 0.000 1.130 243 S HN 0.101 nan 8.310 nan 0.000 0.467 244 F N 1.791 121.771 119.950 0.050 0.000 2.508 244 F HA 0.468 4.993 4.527 -0.003 0.000 0.325 244 F C -0.576 175.233 175.800 0.015 0.000 1.090 244 F CA -0.710 57.304 58.000 0.024 0.000 0.945 244 F CB 1.404 40.425 39.000 0.037 0.000 1.156 244 F HN 0.613 nan 8.300 nan 0.000 0.463 245 Y N 2.961 123.341 120.300 0.134 0.000 2.960 245 Y HA 0.284 4.831 4.550 -0.006 0.000 0.343 245 Y C -0.148 175.704 175.900 -0.081 0.000 1.106 245 Y CA -0.809 57.314 58.100 0.037 0.000 1.221 245 Y CB -0.053 38.411 38.460 0.006 0.000 1.232 245 Y HN 0.630 nan 8.280 nan 0.000 0.577 246 N N 1.727 120.347 118.700 -0.133 0.000 2.463 246 N HA 0.741 5.478 4.740 -0.005 0.000 0.270 246 N C -0.160 175.212 175.510 -0.230 0.000 1.205 246 N CA 0.560 53.419 53.050 -0.318 0.000 0.974 246 N CB 1.425 39.320 38.487 -0.986 0.000 1.197 246 N HN 0.686 nan 8.380 nan 0.000 0.504 247 G N -0.963 107.696 108.800 -0.235 0.000 2.320 247 G HA2 0.308 4.264 3.960 -0.005 0.000 0.296 247 G HA3 0.308 4.264 3.960 -0.005 0.000 0.296 247 G C -1.196 173.573 174.900 -0.219 0.000 1.306 247 G CA -0.257 44.673 45.100 -0.282 0.000 0.836 247 G HN 0.794 nan 8.290 nan 0.000 0.517 248 V N -1.517 118.267 119.914 -0.217 0.000 2.881 248 V HA 0.773 4.890 4.120 -0.005 0.000 0.303 248 V C 0.265 176.287 176.094 -0.120 0.000 1.070 248 V CA -0.682 61.521 62.300 -0.162 0.000 1.074 248 V CB 1.034 32.768 31.823 -0.148 0.000 1.012 248 V HN 0.746 nan 8.190 nan 0.000 0.482 249 R N 3.901 124.342 120.500 -0.098 0.000 2.294 249 R HA 0.805 5.142 4.340 -0.005 0.000 0.319 249 R C -0.102 176.147 176.300 -0.086 0.000 0.984 249 R CA -0.229 55.819 56.100 -0.087 0.000 0.861 249 R CB 1.336 31.598 30.300 -0.063 0.000 1.104 249 R HN 0.953 nan 8.270 nan 0.000 0.451 250 I N -2.373 118.134 120.570 -0.106 0.000 3.343 250 I HA 0.620 4.787 4.170 -0.005 0.000 0.315 250 I C -0.226 175.816 176.117 -0.125 0.000 1.153 250 I CA -1.122 60.116 61.300 -0.102 0.000 0.952 250 I CB 2.265 40.202 38.000 -0.105 0.000 1.287 250 I HN 0.497 nan 8.210 nan 0.000 0.472 251 T N -2.542 111.952 114.554 -0.100 0.000 2.934 251 T HA 0.384 4.731 4.350 -0.005 0.000 0.283 251 T C 0.799 175.426 174.700 -0.121 0.000 1.005 251 T CA -0.356 61.697 62.100 -0.079 0.000 1.041 251 T CB 0.895 69.752 68.868 -0.018 0.000 1.042 251 T HN 0.641 nan 8.240 nan 0.000 0.505 252 H N 0.558 119.595 119.070 -0.056 0.000 2.456 252 H HA -0.071 4.481 4.556 -0.005 0.000 0.296 252 H C 2.059 177.342 175.328 -0.074 0.000 1.079 252 H CA 1.698 57.707 56.048 -0.065 0.000 1.322 252 H CB 0.216 29.948 29.762 -0.051 0.000 1.388 252 H HN 0.630 nan 8.280 nan 0.000 0.538 253 Q N 0.730 120.559 119.800 0.049 0.000 2.046 253 Q HA -0.121 4.216 4.340 -0.005 0.000 0.200 253 Q C 2.337 178.312 176.000 -0.042 0.000 0.975 253 Q CA 1.261 57.063 55.803 -0.002 0.000 0.836 253 Q CB -0.100 28.637 28.738 -0.003 0.000 0.896 253 Q HN 0.531 nan 8.270 nan 0.000 0.428 254 E N -0.142 120.028 120.200 -0.051 0.000 2.085 254 E HA -0.193 4.154 4.350 -0.005 0.000 0.194 254 E C 1.755 178.295 176.600 -0.101 0.000 0.994 254 E CA 1.377 57.735 56.400 -0.069 0.000 0.801 254 E CB 0.093 29.753 29.700 -0.067 0.000 0.743 254 E HN 0.178 nan 8.360 nan 0.000 0.453 255 V N 1.757 121.599 119.914 -0.121 0.000 2.307 255 V HA -0.226 3.891 4.120 -0.005 0.000 0.245 255 V C 1.721 177.682 176.094 -0.222 0.000 1.045 255 V CA 2.127 64.323 62.300 -0.174 0.000 1.024 255 V CB -0.473 31.239 31.823 -0.185 0.000 0.651 255 V HN 0.291 nan 8.190 nan 0.000 0.449 256 D N 0.255 120.556 120.400 -0.166 0.000 2.310 256 D HA -0.087 4.550 4.640 -0.005 0.000 0.212 256 D C 2.170 178.372 176.300 -0.163 0.000 0.965 256 D CA 1.519 55.412 54.000 -0.178 0.000 0.879 256 D CB -0.115 40.628 40.800 -0.095 0.000 0.921 256 D HN 0.611 nan 8.370 nan 0.000 0.510 257 S N -0.195 115.428 115.700 -0.130 0.000 2.577 257 S HA 0.047 4.514 4.470 -0.005 0.000 0.219 257 S C 0.704 175.238 174.600 -0.110 0.000 0.962 257 S CA -0.663 57.477 58.200 -0.101 0.000 0.921 257 S CB 0.201 63.359 63.200 -0.070 0.000 0.789 257 S HN 0.232 nan 8.310 nan 0.000 0.497 258 R N 0.052 120.459 120.500 -0.156 0.000 2.888 258 R HA 0.502 4.839 4.340 -0.005 0.000 0.266 258 R C -1.175 175.012 176.300 -0.189 0.000 1.020 258 R CA -0.857 55.159 56.100 -0.139 0.000 0.963 258 R CB 0.412 30.642 30.300 -0.117 0.000 1.197 258 R HN 0.043 nan 8.270 nan 0.000 0.481 259 D N 0.362 120.697 120.400 -0.109 0.000 2.449 259 D HA -0.081 4.556 4.640 -0.005 0.000 0.236 259 D C 0.224 176.488 176.300 -0.060 0.000 1.149 259 D CA 0.144 54.107 54.000 -0.060 0.000 0.878 259 D CB 0.486 41.293 40.800 0.013 0.000 1.198 259 D HN 0.558 nan 8.370 nan 0.000 0.446 260 W N 2.226 123.515 121.300 -0.019 0.000 2.392 260 W HA -0.126 4.531 4.660 -0.005 0.000 0.279 260 W C 2.439 178.971 176.519 0.023 0.000 1.225 260 W CA 0.743 58.077 57.345 -0.019 0.000 1.233 260 W CB -0.077 29.360 29.460 -0.039 0.000 1.122 260 W HN 0.606 nan 8.180 nan 0.000 0.561 261 A N -0.273 122.694 122.820 0.245 0.000 2.076 261 A HA -0.154 4.163 4.320 -0.005 0.000 0.220 261 A C 1.745 179.408 177.584 0.132 0.000 1.160 261 A CA 1.246 53.389 52.037 0.178 0.000 0.653 261 A CB -0.700 18.373 19.000 0.122 0.000 0.801 261 A HN 0.375 nan 8.150 nan 0.000 0.455 262 L N -1.167 120.109 121.223 0.087 0.000 2.640 262 L HA 0.151 4.488 4.340 -0.005 0.000 0.230 262 L C 0.525 177.417 176.870 0.037 0.000 1.123 262 L CA -0.046 54.818 54.840 0.040 0.000 0.900 262 L CB -0.001 42.051 42.059 -0.012 0.000 1.146 262 L HN 0.189 nan 8.230 nan 0.000 0.484 263 N N 0.224 118.979 118.700 0.090 0.000 2.338 263 N HA 0.128 4.865 4.740 -0.005 0.000 0.251 263 N C 1.500 177.192 175.510 0.305 0.000 1.199 263 N CA 0.247 53.350 53.050 0.089 0.000 0.879 263 N CB 1.046 39.415 38.487 -0.197 0.000 1.159 263 N HN 0.135 nan 8.380 nan 0.000 0.514 264 G N 0.776 109.750 108.800 0.291 0.000 2.422 264 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.218 264 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.218 264 G C 1.231 176.287 174.900 0.261 0.000 1.140 264 G CA 0.503 45.808 45.100 0.341 0.000 0.775 264 G HN 0.227 nan 8.290 nan 0.000 0.545 265 N N 0.268 119.070 118.700 0.170 0.000 2.187 265 N HA 0.087 4.824 4.740 -0.005 0.000 0.212 265 N C 0.375 175.960 175.510 0.125 0.000 1.152 265 N CA 0.178 53.321 53.050 0.156 0.000 0.872 265 N CB 0.610 39.154 38.487 0.095 0.000 1.025 265 N HN 0.302 nan 8.380 nan 0.000 0.514 266 T N -0.110 114.481 114.554 0.063 0.000 2.870 266 T HA 0.403 4.750 4.350 -0.005 0.000 0.300 266 T C -0.001 174.628 174.700 -0.118 0.000 0.989 266 T CA -0.484 61.597 62.100 -0.031 0.000 1.139 266 T CB 1.273 70.111 68.868 -0.049 0.000 0.920 266 T HN -0.007 nan 8.240 nan 0.000 0.537 267 L N 2.773 123.842 121.223 -0.257 0.000 2.409 267 L HA 0.603 4.940 4.340 -0.005 0.000 0.272 267 L C 0.028 176.709 176.870 -0.315 0.000 0.980 267 L CA -0.523 54.051 54.840 -0.444 0.000 0.826 267 L CB 2.295 43.761 42.059 -0.990 0.000 1.268 267 L HN 0.872 nan 8.230 nan 0.000 0.407 268 S N 5.237 120.816 115.700 -0.202 0.000 2.488 268 S HA 0.222 4.689 4.470 -0.005 0.000 0.278 268 S C 0.899 175.444 174.600 -0.092 0.000 1.259 268 S CA -0.314 57.844 58.200 -0.070 0.000 1.061 268 S CB 0.218 63.503 63.200 0.140 0.000 0.910 268 S HN 0.856 nan 8.310 nan 0.000 0.491 269 L N 3.420 124.602 121.223 -0.068 0.000 2.121 269 L HA 0.230 4.567 4.340 -0.005 0.000 0.200 269 L C 0.450 177.330 176.870 0.016 0.000 1.077 269 L CA 1.298 56.111 54.840 -0.045 0.000 0.766 269 L CB -0.194 41.839 42.059 -0.044 0.000 0.931 269 L HN 0.885 nan 8.230 nan 0.000 0.452 270 D N -3.298 117.137 120.400 0.057 0.000 2.798 270 D HA 0.038 4.675 4.640 -0.005 0.000 0.308 270 D C 0.429 176.797 176.300 0.112 0.000 1.187 270 D CA -0.580 53.459 54.000 0.065 0.000 1.033 270 D CB 0.626 41.455 40.800 0.047 0.000 1.445 270 D HN -0.072 nan 8.370 nan 0.000 0.550 271 E N -1.091 119.139 120.200 0.051 0.000 2.160 271 E HA -0.219 4.128 4.350 -0.005 0.000 0.195 271 E C 1.008 177.631 176.600 0.039 0.000 0.991 271 E CA 1.300 57.696 56.400 -0.007 0.000 0.810 271 E CB 0.247 29.933 29.700 -0.025 0.000 0.742 271 E HN 0.463 nan 8.360 nan 0.000 0.466 272 E N -0.569 119.693 120.200 0.104 0.000 2.431 272 E HA 0.034 4.381 4.350 -0.005 0.000 0.200 272 E C -0.624 176.066 176.600 0.150 0.000 0.995 272 E CA 0.356 56.831 56.400 0.124 0.000 0.915 272 E CB 0.706 30.440 29.700 0.057 0.000 0.930 272 E HN -0.069 nan 8.360 nan 0.000 0.496 273 T N -0.014 114.611 114.554 0.120 0.000 2.876 273 T HA 0.588 4.935 4.350 -0.005 0.000 0.289 273 T C -1.046 173.556 174.700 -0.163 0.000 1.014 273 T CA -0.736 61.349 62.100 -0.025 0.000 0.986 273 T CB 2.057 70.915 68.868 -0.018 0.000 1.021 273 T HN -0.160 nan 8.240 nan 0.000 0.458 274 V N 3.678 123.414 119.914 -0.297 0.000 2.495 274 V HA 0.463 4.580 4.120 -0.005 0.000 0.298 274 V C -0.481 175.492 176.094 -0.201 0.000 1.031 274 V CA -0.966 61.129 62.300 -0.341 0.000 0.871 274 V CB 1.653 33.198 31.823 -0.465 0.000 0.988 274 V HN 0.730 nan 8.190 nan 0.000 0.432 275 I N 3.826 124.290 120.570 -0.176 0.000 2.353 275 I HA 0.517 4.684 4.170 -0.005 0.000 0.293 275 I C -0.256 175.813 176.117 -0.080 0.000 0.992 275 I CA -0.009 61.223 61.300 -0.114 0.000 1.268 275 I CB 1.469 39.419 38.000 -0.083 0.000 1.387 275 I HN 0.702 nan 8.210 nan 0.000 0.478 276 D N 4.622 124.978 120.400 -0.073 0.000 2.732 276 D HA 0.476 5.113 4.640 -0.005 0.000 0.229 276 D C -1.217 175.007 176.300 -0.126 0.000 1.152 276 D CA -0.280 53.684 54.000 -0.061 0.000 0.854 276 D CB 2.392 43.143 40.800 -0.080 0.000 1.590 276 D HN 0.095 nan 8.370 nan 0.000 0.468 277 V N 4.222 124.050 119.914 -0.145 0.000 2.260 277 V HA 0.369 4.486 4.120 -0.005 0.000 0.263 277 V C -2.124 173.882 176.094 -0.146 0.000 1.036 277 V CA -1.288 60.837 62.300 -0.292 0.000 0.874 277 V CB 0.594 32.060 31.823 -0.594 0.000 1.116 277 V HN 0.454 nan 8.190 nan 0.000 0.454 278 P HA 0.172 nan 4.420 nan 0.000 0.272 278 P C 0.200 177.502 177.300 0.004 0.000 1.230 278 P CA -0.258 62.840 63.100 -0.004 0.000 0.788 278 P CB 0.711 32.425 31.700 0.023 0.000 0.949 279 E N 1.957 122.148 120.200 -0.016 0.000 2.508 279 E HA -0.073 4.274 4.350 -0.005 0.000 0.266 279 E C -1.450 175.021 176.600 -0.216 0.000 1.010 279 E CA -0.807 55.572 56.400 -0.035 0.000 0.955 279 E CB -0.303 29.392 29.700 -0.009 0.000 0.946 279 E HN 0.317 nan 8.360 nan 0.000 0.454 280 P HA -0.014 nan 4.420 nan 0.000 0.235 280 P C 0.662 177.906 177.300 -0.092 0.000 1.177 280 P CA 0.736 63.691 63.100 -0.243 0.000 0.785 280 P CB 0.001 31.451 31.700 -0.417 0.000 0.885 281 Y N 1.640 121.970 120.300 0.049 0.000 2.538 281 Y HA -0.176 4.372 4.550 -0.004 0.000 0.287 281 Y C 1.988 177.858 175.900 -0.049 0.000 1.157 281 Y CA 0.695 58.783 58.100 -0.020 0.000 1.338 281 Y CB -1.296 36.990 38.460 -0.291 0.000 0.970 281 Y HN 0.156 nan 8.280 nan 0.000 0.564 282 N N -0.407 118.304 118.700 0.018 0.000 2.521 282 N HA -0.114 4.623 4.740 -0.005 0.000 0.188 282 N C -0.430 175.007 175.510 -0.122 0.000 1.146 282 N CA 0.544 53.548 53.050 -0.077 0.000 0.893 282 N CB -0.509 37.884 38.487 -0.157 0.000 0.975 282 N HN 0.378 nan 8.380 nan 0.000 0.451 283 H N 0.055 119.204 119.070 0.132 0.000 2.459 283 H HA 0.230 4.783 4.556 -0.005 0.000 0.332 283 H C 0.796 176.222 175.328 0.165 0.000 1.094 283 H CA -0.738 55.382 56.048 0.119 0.000 1.224 283 H CB 2.806 32.602 29.762 0.056 0.000 1.449 283 H HN -0.201 nan 8.280 nan 0.000 0.484 284 V N 2.649 122.704 119.914 0.236 0.000 2.720 284 V HA -0.248 3.869 4.120 -0.005 0.000 0.256 284 V C 2.231 178.418 176.094 0.155 0.000 1.082 284 V CA 2.192 64.600 62.300 0.181 0.000 1.101 284 V CB -0.544 31.351 31.823 0.120 0.000 0.693 284 V HN 0.778 nan 8.190 nan 0.000 0.479 285 S N -0.751 115.042 115.700 0.156 0.000 2.447 285 S HA -0.110 4.357 4.470 -0.005 0.000 0.233 285 S C 1.770 176.440 174.600 0.118 0.000 1.006 285 S CA 0.798 59.062 58.200 0.107 0.000 0.957 285 S CB -0.107 63.135 63.200 0.071 0.000 0.773 285 S HN 0.498 nan 8.310 nan 0.000 0.507 286 K N -0.695 119.812 120.400 0.179 0.000 2.399 286 K HA 0.326 4.643 4.320 -0.005 0.000 0.196 286 K C -0.807 176.020 176.600 0.377 0.000 1.103 286 K CA 0.206 56.623 56.287 0.218 0.000 0.986 286 K CB 0.546 33.130 32.500 0.140 0.000 0.952 286 K HN 0.544 nan 8.250 nan 0.000 0.541 287 Y N 0.351 120.776 120.300 0.209 0.000 2.358 287 Y HA 0.165 4.712 4.550 -0.006 0.000 0.324 287 Y C -0.276 175.716 175.900 0.153 0.000 1.123 287 Y CA -1.358 56.852 58.100 0.183 0.000 1.067 287 Y CB 1.006 39.589 38.460 0.205 0.000 1.230 287 Y HN 0.122 nan 8.280 nan 0.000 0.429 288 C N 2.672 121.717 119.300 -0.425 0.000 3.596 288 C HA 0.690 5.147 4.460 -0.005 0.000 0.268 288 C C 1.684 176.453 174.990 -0.367 0.000 1.912 288 C CA 0.355 59.202 59.018 -0.286 0.000 1.721 288 C CB -0.525 27.180 27.740 -0.058 0.000 3.328 288 C HN 0.938 nan 8.230 nan 0.000 0.500 289 A N 1.969 124.345 122.820 -0.741 0.000 1.972 289 A HA 0.316 4.633 4.320 -0.005 0.000 0.219 289 A C 1.213 178.768 177.584 -0.048 0.000 1.169 289 A CA 1.804 53.677 52.037 -0.273 0.000 0.635 289 A CB -0.444 18.473 19.000 -0.138 0.000 0.810 289 A HN 1.314 nan 8.150 nan 0.000 0.446 290 S N -2.855 112.706 115.700 -0.232 0.000 2.588 290 S HA 0.695 5.162 4.470 -0.005 0.000 0.275 290 S C -0.390 174.262 174.600 0.086 0.000 1.130 290 S CA -0.642 57.563 58.200 0.008 0.000 0.855 290 S CB 1.310 64.411 63.200 -0.164 0.000 1.116 290 S HN 0.175 nan 8.310 nan 0.000 0.472 291 L N 1.006 122.229 121.223 -0.000 0.000 3.259 291 L HA 0.381 4.718 4.340 -0.005 0.000 0.292 291 L C 2.101 178.749 176.870 -0.370 0.000 1.219 291 L CA -0.030 54.687 54.840 -0.205 0.000 1.035 291 L CB 0.048 42.025 42.059 -0.136 0.000 1.424 291 L HN 0.966 nan 8.230 nan 0.000 0.603 292 G N 0.661 109.331 108.800 -0.217 0.000 2.475 292 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.220 292 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.220 292 G C 1.337 176.029 174.900 -0.346 0.000 1.125 292 G CA 1.084 46.081 45.100 -0.172 0.000 0.755 292 G HN 0.631 nan 8.290 nan 0.000 0.565 293 H N -0.303 118.372 119.070 -0.658 0.000 2.563 293 H HA 0.208 4.761 4.556 -0.005 0.000 0.272 293 H C 1.393 176.649 175.328 -0.121 0.000 1.005 293 H CA 0.823 56.553 56.048 -0.530 0.000 1.171 293 H CB 0.090 29.520 29.762 -0.552 0.000 1.351 293 H HN 0.196 nan 8.280 nan 0.000 0.602 294 K N 0.961 121.084 120.400 -0.462 0.000 2.393 294 K HA 0.268 4.585 4.320 -0.005 0.000 0.193 294 K C 0.658 177.195 176.600 -0.105 0.000 1.026 294 K CA 0.297 56.434 56.287 -0.251 0.000 1.064 294 K CB 0.570 32.886 32.500 -0.307 0.000 0.833 294 K HN 0.293 nan 8.250 nan 0.000 0.521 295 A N 2.390 125.186 122.820 -0.040 0.000 2.409 295 A HA 0.204 4.521 4.320 -0.005 0.000 0.267 295 A C 0.177 177.844 177.584 0.139 0.000 1.127 295 A CA -0.380 51.651 52.037 -0.010 0.000 0.795 295 A CB 0.121 19.127 19.000 0.010 0.000 1.061 295 A HN 0.117 nan 8.150 nan 0.000 0.502 296 N N 0.501 119.201 118.700 0.001 0.000 2.408 296 N HA 0.187 4.924 4.740 -0.005 0.000 0.260 296 N C -0.159 175.267 175.510 -0.140 0.000 1.242 296 N CA -0.061 52.984 53.050 -0.008 0.000 0.959 296 N CB 0.414 38.812 38.487 -0.149 0.000 1.201 296 N HN 0.859 nan 8.380 nan 0.000 0.511 297 H N -0.950 117.784 119.070 -0.559 0.000 2.511 297 H HA 0.441 4.994 4.556 -0.005 0.000 0.346 297 H C -0.672 174.356 175.328 -0.500 0.000 1.128 297 H CA 0.042 55.614 56.048 -0.793 0.000 1.342 297 H CB 0.670 29.783 29.762 -1.083 0.000 1.470 297 H HN 0.325 nan 8.280 nan 0.000 0.546 298 S N 3.492 118.282 115.700 -1.517 0.000 2.533 298 S HA 0.214 4.681 4.470 -0.005 0.000 0.271 298 S C -0.333 173.493 174.600 -1.290 0.000 1.143 298 S CA -0.751 56.744 58.200 -1.176 0.000 0.891 298 S CB 0.366 63.233 63.200 -0.555 0.000 1.105 298 S HN 0.615 nan 8.310 nan 0.000 0.468 299 F N 1.916 121.381 119.950 -0.808 0.000 2.780 299 F HA 0.140 4.664 4.527 -0.005 0.000 0.299 299 F C 1.843 177.309 175.800 -0.557 0.000 1.146 299 F CA 0.576 58.135 58.000 -0.734 0.000 1.428 299 F CB 0.537 38.745 39.000 -1.320 0.000 1.115 299 F HN 0.671 nan 8.300 nan 0.000 0.583 300 T N -1.062 113.314 114.554 -0.297 0.000 3.514 300 T HA 0.336 4.683 4.350 -0.005 0.000 0.259 300 T C -2.612 171.990 174.700 -0.163 0.000 1.466 300 T CA -2.002 60.015 62.100 -0.139 0.000 1.562 300 T CB 0.101 68.949 68.868 -0.033 0.000 0.924 300 T HN -0.231 nan 8.240 nan 0.000 0.678 301 P HA 0.286 nan 4.420 nan 0.000 0.274 301 P C 0.136 177.353 177.300 -0.137 0.000 1.237 301 P CA -0.402 62.573 63.100 -0.208 0.000 0.793 301 P CB 0.830 32.391 31.700 -0.233 0.000 0.977 302 N N -0.695 117.922 118.700 -0.138 0.000 2.280 302 N HA 0.079 4.816 4.740 -0.005 0.000 0.192 302 N C -0.302 175.151 175.510 -0.095 0.000 1.109 302 N CA 0.027 53.018 53.050 -0.099 0.000 0.855 302 N CB -0.368 38.063 38.487 -0.093 0.000 0.974 302 N HN 0.201 nan 8.380 nan 0.000 0.482 303 C N -0.302 118.923 119.300 -0.126 0.000 3.154 303 C HA 0.683 5.140 4.460 -0.005 0.000 0.312 303 C C -0.507 174.393 174.990 -0.151 0.000 1.349 303 C CA -1.210 57.735 59.018 -0.120 0.000 1.518 303 C CB 1.212 28.869 27.740 -0.139 0.000 1.934 303 C HN 0.402 nan 8.230 nan 0.000 0.462 304 I N -0.131 120.366 120.570 -0.122 0.000 2.934 304 I HA 0.520 4.687 4.170 -0.005 0.000 0.306 304 I C -1.403 174.657 176.117 -0.095 0.000 1.110 304 I CA -0.595 60.630 61.300 -0.125 0.000 1.019 304 I CB 1.602 39.591 38.000 -0.018 0.000 1.227 304 I HN 0.720 nan 8.210 nan 0.000 0.434 305 Y N 4.164 124.488 120.300 0.040 0.000 2.335 305 Y HA 0.373 4.921 4.550 -0.005 0.000 0.331 305 Y C -0.113 175.820 175.900 0.055 0.000 1.094 305 Y CA -0.123 57.999 58.100 0.037 0.000 1.253 305 Y CB 0.766 39.212 38.460 -0.023 0.000 1.203 305 Y HN 0.460 nan 8.280 nan 0.000 0.508 306 D N 1.832 122.385 120.400 0.255 0.000 2.581 306 D HA 0.349 4.986 4.640 -0.005 0.000 0.232 306 D C -0.656 175.787 176.300 0.238 0.000 1.143 306 D CA -0.680 53.446 54.000 0.210 0.000 0.881 306 D CB 1.472 42.395 40.800 0.205 0.000 1.500 306 D HN 0.256 nan 8.370 nan 0.000 0.458 307 M N 1.325 121.048 119.600 0.206 0.000 2.245 307 M HA 0.279 4.756 4.480 -0.005 0.000 0.330 307 M C -0.388 176.109 176.300 0.328 0.000 1.098 307 M CA 0.148 55.573 55.300 0.208 0.000 1.172 307 M CB -0.101 32.579 32.600 0.133 0.000 1.467 307 M HN 0.400 nan 8.290 nan 0.000 0.454 308 F N 0.422 120.449 119.950 0.128 0.000 2.635 308 F HA 0.454 4.978 4.527 -0.006 0.000 0.314 308 F C -1.291 174.531 175.800 0.036 0.000 1.119 308 F CA -0.844 57.238 58.000 0.137 0.000 1.000 308 F CB 1.321 40.490 39.000 0.282 0.000 1.278 308 F HN 0.180 nan 8.300 nan 0.000 0.446 309 V N 5.792 125.369 119.914 -0.561 0.000 2.311 309 V HA 0.277 4.394 4.120 -0.005 0.000 0.275 309 V C -0.380 175.405 176.094 -0.516 0.000 1.022 309 V CA -0.483 61.508 62.300 -0.515 0.000 0.830 309 V CB 0.766 32.022 31.823 -0.945 0.000 1.012 309 V HN 0.643 nan 8.190 nan 0.000 0.452 310 H N 8.339 127.303 119.070 -0.176 0.000 2.458 310 H HA 0.371 4.923 4.556 -0.006 0.000 0.330 310 H C -1.768 173.332 175.328 -0.380 0.000 1.111 310 H CA -1.971 53.934 56.048 -0.238 0.000 1.245 310 H CB 2.855 32.594 29.762 -0.038 0.000 1.456 310 H HN 0.328 nan 8.280 nan 0.000 0.488 311 P HA -0.063 nan 4.420 nan 0.000 0.229 311 P C 1.240 178.480 177.300 -0.100 0.000 1.160 311 P CA 0.813 63.658 63.100 -0.426 0.000 0.777 311 P CB 0.729 31.991 31.700 -0.729 0.000 0.814 312 R N -0.868 119.586 120.500 -0.077 0.000 2.121 312 R HA 0.149 4.486 4.340 -0.005 0.000 0.206 312 R C 1.999 178.073 176.300 -0.377 0.000 1.094 312 R CA 0.487 56.401 56.100 -0.310 0.000 1.055 312 R CB -0.265 29.623 30.300 -0.686 0.000 0.964 312 R HN 0.061 nan 8.270 nan 0.000 0.473 313 F N 0.527 120.450 119.950 -0.045 0.000 2.698 313 F HA 0.334 4.859 4.527 -0.005 0.000 0.295 313 F C 1.394 177.173 175.800 -0.036 0.000 1.124 313 F CA 0.253 58.154 58.000 -0.164 0.000 1.426 313 F CB 0.556 39.381 39.000 -0.292 0.000 1.120 313 F HN 0.358 nan 8.300 nan 0.000 0.583 314 G N 0.558 109.518 108.800 0.267 0.000 2.615 314 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.218 314 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.218 314 G C -2.948 172.055 174.900 0.171 0.000 1.339 314 G CA -1.241 44.029 45.100 0.283 0.000 0.884 314 G HN -0.052 nan 8.290 nan 0.000 0.559 315 P HA 0.487 nan 4.420 nan 0.000 0.276 315 P C 0.342 177.709 177.300 0.112 0.000 1.264 315 P CA 0.332 63.481 63.100 0.082 0.000 0.769 315 P CB 0.121 31.852 31.700 0.052 0.000 0.840 316 I N -0.452 120.217 120.570 0.165 0.000 3.722 316 I HA 0.639 4.806 4.170 -0.005 0.000 0.285 316 I C -0.656 175.575 176.117 0.191 0.000 1.140 316 I CA -1.399 59.994 61.300 0.156 0.000 1.178 316 I CB 1.527 39.635 38.000 0.179 0.000 1.359 316 I HN -0.067 nan 8.210 nan 0.000 0.456 317 K N 0.164 120.678 120.400 0.189 0.000 2.350 317 K HA 0.700 5.017 4.320 -0.005 0.000 0.241 317 K C -1.235 175.561 176.600 0.326 0.000 0.994 317 K CA -0.659 55.754 56.287 0.210 0.000 0.839 317 K CB 2.374 34.890 32.500 0.026 0.000 1.244 317 K HN 0.904 nan 8.250 nan 0.000 0.443 318 C N -0.978 118.520 119.300 0.331 0.000 3.108 318 C HA 0.681 5.138 4.460 -0.005 0.000 0.321 318 C C -0.678 174.458 174.990 0.243 0.000 1.357 318 C CA -1.056 58.116 59.018 0.257 0.000 1.562 318 C CB 0.467 28.296 27.740 0.147 0.000 2.003 318 C HN 0.602 nan 8.230 nan 0.000 0.460 319 I N 2.260 122.896 120.570 0.110 0.000 2.339 319 I HA 0.527 4.693 4.170 -0.005 0.000 0.290 319 I C 0.092 176.221 176.117 0.020 0.000 0.994 319 I CA 0.136 61.481 61.300 0.076 0.000 1.191 319 I CB 1.064 39.079 38.000 0.026 0.000 1.343 319 I HN 0.847 nan 8.210 nan 0.000 0.458 320 R N 4.434 124.957 120.500 0.038 0.000 2.534 320 R HA 0.452 4.789 4.340 -0.005 0.000 0.301 320 R C -0.178 176.130 176.300 0.014 0.000 0.961 320 R CA -0.402 55.728 56.100 0.050 0.000 0.871 320 R CB 1.808 32.169 30.300 0.102 0.000 1.170 320 R HN 0.790 nan 8.270 nan 0.000 0.446 321 T N 1.242 115.803 114.554 0.012 0.000 2.926 321 T HA 0.087 4.434 4.350 -0.005 0.000 0.307 321 T C 0.865 175.566 174.700 0.003 0.000 1.059 321 T CA -0.535 61.560 62.100 -0.008 0.000 1.122 321 T CB 0.761 69.626 68.868 -0.005 0.000 0.972 321 T HN 0.434 nan 8.240 nan 0.000 0.545 322 L N 1.088 122.304 121.223 -0.013 0.000 2.556 322 L HA 0.378 4.715 4.340 -0.005 0.000 0.226 322 L C 1.331 178.200 176.870 -0.000 0.000 1.089 322 L CA 0.794 55.632 54.840 -0.004 0.000 0.864 322 L CB -0.514 41.533 42.059 -0.019 0.000 1.067 322 L HN 0.873 nan 8.230 nan 0.000 0.477 323 R N -1.907 118.590 120.500 -0.006 0.000 2.810 323 R HA 0.777 5.114 4.340 -0.005 0.000 0.266 323 R C -0.736 175.563 176.300 -0.001 0.000 1.061 323 R CA -0.604 55.495 56.100 -0.002 0.000 0.943 323 R CB 0.864 31.160 30.300 -0.007 0.000 1.237 323 R HN -0.191 nan 8.270 nan 0.000 0.459 324 A N 0.884 123.706 122.820 0.002 0.000 2.445 324 A HA 0.491 4.808 4.320 -0.005 0.000 0.242 324 A C -0.308 177.274 177.584 -0.004 0.000 1.075 324 A CA -0.307 51.732 52.037 0.003 0.000 0.777 324 A CB 0.543 19.547 19.000 0.006 0.000 1.013 324 A HN 0.355 nan 8.150 nan 0.000 0.493 325 V N 2.702 122.614 119.914 -0.003 0.000 2.638 325 V HA 0.341 4.458 4.120 -0.005 0.000 0.306 325 V C -0.180 175.916 176.094 0.003 0.000 1.052 325 V CA -0.774 61.520 62.300 -0.008 0.000 0.885 325 V CB 1.782 33.592 31.823 -0.022 0.000 0.999 325 V HN 0.996 nan 8.190 nan 0.000 0.424 326 E N 1.904 122.110 120.200 0.010 0.000 2.314 326 E HA 0.637 4.984 4.350 -0.005 0.000 0.262 326 E C 0.237 176.860 176.600 0.039 0.000 1.093 326 E CA -0.336 56.077 56.400 0.022 0.000 0.908 326 E CB 1.861 31.575 29.700 0.024 0.000 1.091 326 E HN 0.849 nan 8.360 nan 0.000 0.425 327 A N 1.825 124.673 122.820 0.046 0.000 2.540 327 A HA 0.044 4.361 4.320 -0.005 0.000 0.239 327 A C 0.196 177.845 177.584 0.109 0.000 1.061 327 A CA 0.446 52.527 52.037 0.074 0.000 0.758 327 A CB -0.058 18.974 19.000 0.055 0.000 0.991 327 A HN 0.738 nan 8.150 nan 0.000 0.502 328 D N -0.654 119.858 120.400 0.187 0.000 3.079 328 D HA -0.156 4.481 4.640 -0.005 0.000 0.214 328 D C 0.243 176.693 176.300 0.250 0.000 1.145 328 D CA 1.723 55.873 54.000 0.249 0.000 0.958 328 D CB -1.150 39.750 40.800 0.167 0.000 1.117 328 D HN 0.953 nan 8.370 nan 0.000 0.416 329 E N 1.060 121.359 120.200 0.165 0.000 2.331 329 E HA 0.233 4.580 4.350 -0.005 0.000 0.272 329 E C -0.014 176.602 176.600 0.026 0.000 1.036 329 E CA -0.444 56.017 56.400 0.102 0.000 0.864 329 E CB 0.935 30.649 29.700 0.023 0.000 1.035 329 E HN 0.136 nan 8.360 nan 0.000 0.408 330 E N 4.105 124.227 120.200 -0.130 0.000 2.338 330 E HA 0.106 4.453 4.350 -0.005 0.000 0.272 330 E C -0.703 175.644 176.600 -0.423 0.000 1.029 330 E CA -0.380 55.621 56.400 -0.664 0.000 0.872 330 E CB 0.635 29.876 29.700 -0.764 0.000 1.015 330 E HN 0.487 nan 8.360 nan 0.000 0.417 331 L N 4.713 125.661 121.223 -0.457 0.000 2.290 331 L HA 0.295 4.632 4.340 -0.005 0.000 0.284 331 L C 0.299 177.000 176.870 -0.283 0.000 1.078 331 L CA -0.365 54.301 54.840 -0.291 0.000 0.815 331 L CB 0.919 42.836 42.059 -0.237 0.000 1.162 331 L HN 0.656 nan 8.230 nan 0.000 0.435 332 T N 0.398 114.809 114.554 -0.238 0.000 2.916 332 T HA 0.816 5.163 4.350 -0.005 0.000 0.292 332 T C -0.525 174.032 174.700 -0.239 0.000 1.055 332 T CA -0.751 61.204 62.100 -0.242 0.000 1.009 332 T CB 2.382 71.080 68.868 -0.282 0.000 1.118 332 T HN 0.196 nan 8.240 nan 0.000 0.497 333 V N 0.398 120.166 119.914 -0.243 0.000 3.049 333 V HA 0.782 4.899 4.120 -0.005 0.000 0.309 333 V C 0.046 176.015 176.094 -0.208 0.000 1.148 333 V CA -1.360 60.770 62.300 -0.283 0.000 0.990 333 V CB 2.043 33.541 31.823 -0.541 0.000 1.039 333 V HN 1.357 nan 8.190 nan 0.000 0.430 334 A N 1.702 124.426 122.820 -0.160 0.000 2.396 334 A HA 0.472 4.789 4.320 -0.005 0.000 0.279 334 A C 0.370 178.127 177.584 0.288 0.000 1.165 334 A CA -0.033 52.006 52.037 0.004 0.000 0.824 334 A CB -0.230 18.777 19.000 0.013 0.000 1.100 334 A HN 0.776 nan 8.150 nan 0.000 0.516 335 Y N 2.430 122.897 120.300 0.278 0.000 2.333 335 Y HA 0.022 4.570 4.550 -0.004 0.000 0.290 335 Y C 2.105 177.860 175.900 -0.241 0.000 1.144 335 Y CA 0.677 58.763 58.100 -0.023 0.000 1.228 335 Y CB -0.755 37.515 38.460 -0.317 0.000 0.985 335 Y HN 1.067 nan 8.280 nan 0.000 0.542 336 G N -0.274 108.569 108.800 0.070 0.000 2.314 336 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.292 336 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.292 336 G C -0.242 174.622 174.900 -0.060 0.000 1.059 336 G CA -0.053 45.063 45.100 0.026 0.000 0.982 336 G HN 0.432 nan 8.290 nan 0.000 0.505 337 Y N -0.452 119.881 120.300 0.056 0.000 2.299 337 Y HA 0.310 4.856 4.550 -0.005 0.000 0.335 337 Y C 1.118 177.053 175.900 0.058 0.000 1.287 337 Y CA -0.497 57.586 58.100 -0.030 0.000 1.424 337 Y CB 0.596 38.850 38.460 -0.342 0.000 1.326 337 Y HN 0.198 nan 8.280 nan 0.000 0.567 338 D N 0.953 121.510 120.400 0.262 0.000 2.338 338 D HA 0.014 4.651 4.640 -0.005 0.000 0.255 338 D C 0.374 176.850 176.300 0.295 0.000 1.237 338 D CA 0.423 54.532 54.000 0.182 0.000 0.883 338 D CB 0.167 41.049 40.800 0.136 0.000 1.087 338 D HN 0.614 nan 8.370 nan 0.000 0.485 339 H N 1.434 120.596 119.070 0.153 0.000 2.548 339 H HA 0.050 4.603 4.556 -0.005 0.000 0.268 339 H C 0.381 175.763 175.328 0.090 0.000 0.975 339 H CA -0.003 56.130 56.048 0.141 0.000 1.195 339 H CB 0.728 30.581 29.762 0.151 0.000 1.397 339 H HN 0.130 nan 8.280 nan 0.000 0.572 340 S N 1.219 117.034 115.700 0.193 0.000 2.486 340 S HA 0.191 4.658 4.470 -0.005 0.000 0.144 340 S C -2.741 171.909 174.600 0.084 0.000 1.542 340 S CA -1.359 56.911 58.200 0.117 0.000 1.262 340 S CB 0.069 63.330 63.200 0.101 0.000 1.462 340 S HN 0.013 nan 8.310 nan 0.000 0.381 341 P HA 0.169 nan 4.420 nan 0.000 0.268 341 P C -2.041 175.285 177.300 0.043 0.000 1.208 341 P CA -0.967 62.168 63.100 0.059 0.000 0.777 341 P CB 0.088 31.823 31.700 0.059 0.000 0.875 342 P HA -0.069 nan 4.420 nan 0.000 0.219 342 P C 1.019 178.332 177.300 0.022 0.000 1.150 342 P CA 1.036 64.151 63.100 0.024 0.000 0.814 342 P CB -0.362 31.348 31.700 0.017 0.000 0.787 343 G N 1.351 110.165 108.800 0.024 0.000 2.883 343 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.309 343 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.309 343 G C 1.132 176.046 174.900 0.023 0.000 1.278 343 G CA 0.725 45.838 45.100 0.022 0.000 1.103 343 G HN 0.368 nan 8.290 nan 0.000 0.676 344 K N -2.046 118.367 120.400 0.021 0.000 2.067 344 K HA 0.010 4.327 4.320 -0.005 0.000 0.203 344 K C 1.935 178.549 176.600 0.023 0.000 1.048 344 K CA 1.565 57.864 56.287 0.019 0.000 0.954 344 K CB -0.180 32.329 32.500 0.015 0.000 0.737 344 K HN 0.372 nan 8.250 nan 0.000 0.444 345 S N 0.467 116.182 115.700 0.025 0.000 2.768 345 S HA 0.389 4.856 4.470 -0.005 0.000 0.246 345 S C 0.522 175.139 174.600 0.029 0.000 1.006 345 S CA -0.352 57.863 58.200 0.025 0.000 1.075 345 S CB -0.281 62.934 63.200 0.025 0.000 0.786 345 S HN 0.748 nan 8.310 nan 0.000 0.468 346 G N 1.715 110.537 108.800 0.037 0.000 2.707 346 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.686 346 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.686 346 G C -3.374 171.559 174.900 0.054 0.000 1.315 346 G CA -1.103 44.020 45.100 0.038 0.000 0.832 346 G HN 0.296 nan 8.290 nan 0.000 0.573 347 P HA 0.277 nan 4.420 nan 0.000 0.267 347 P C -0.328 177.001 177.300 0.049 0.000 1.205 347 P CA 0.164 63.321 63.100 0.094 0.000 0.765 347 P CB 0.877 32.632 31.700 0.091 0.000 0.828 348 E N 2.163 122.412 120.200 0.082 0.000 1.963 348 E HA 0.538 4.885 4.350 -0.005 0.000 0.274 348 E C -0.497 176.089 176.600 -0.023 0.000 1.061 348 E CA -0.269 56.192 56.400 0.101 0.000 0.847 348 E CB -0.186 29.606 29.700 0.153 0.000 1.083 348 E HN 0.470 nan 8.360 nan 0.000 0.402 349 A N 4.529 127.142 122.820 -0.344 0.000 2.610 349 A HA 0.692 5.009 4.320 -0.005 0.000 0.291 349 A C -2.807 173.895 177.584 -1.470 0.000 1.086 349 A CA -1.451 49.917 52.037 -1.116 0.000 0.677 349 A CB 1.238 19.739 19.000 -0.832 0.000 1.278 349 A HN 0.287 nan 8.150 nan 0.000 0.414 350 P HA 0.251 nan 4.420 nan 0.000 0.272 350 P C 0.480 177.244 177.300 -0.894 0.000 1.223 350 P CA 0.049 62.259 63.100 -1.482 0.000 0.784 350 P CB 0.796 31.750 31.700 -1.244 0.000 0.923 351 E N 2.521 122.416 120.200 -0.507 0.000 2.085 351 E HA -0.177 4.170 4.350 -0.005 0.000 0.194 351 E C 1.568 178.074 176.600 -0.156 0.000 0.994 351 E CA 1.647 57.899 56.400 -0.246 0.000 0.801 351 E CB -0.749 28.898 29.700 -0.088 0.000 0.743 351 E HN 0.627 nan 8.360 nan 0.000 0.453 352 W N -0.154 121.123 121.300 -0.039 0.000 2.350 352 W HA -0.233 4.423 4.660 -0.006 0.000 0.289 352 W C 1.766 178.313 176.519 0.046 0.000 1.215 352 W CA 0.903 58.252 57.345 0.008 0.000 1.236 352 W CB -1.311 28.158 29.460 0.016 0.000 1.130 352 W HN 0.183 nan 8.180 nan 0.000 0.541 353 Y N 2.377 122.087 120.300 -0.983 0.000 2.220 353 Y HA -0.167 4.380 4.550 -0.005 0.000 0.291 353 Y C 2.955 178.669 175.900 -0.310 0.000 1.129 353 Y CA 2.544 60.108 58.100 -0.893 0.000 1.161 353 Y CB -0.575 37.070 38.460 -1.358 0.000 0.997 353 Y HN -0.064 nan 8.280 nan 0.000 0.522 354 Q N -0.587 119.157 119.800 -0.092 0.000 2.084 354 Q HA -0.181 4.155 4.340 -0.005 0.000 0.202 354 Q C 2.313 178.285 176.000 -0.047 0.000 0.978 354 Q CA 1.900 57.671 55.803 -0.054 0.000 0.844 354 Q CB -0.346 28.340 28.738 -0.088 0.000 0.898 354 Q HN 0.406 nan 8.270 nan 0.000 0.426 355 V N 1.193 121.100 119.914 -0.011 0.000 2.295 355 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 355 V C 2.183 178.314 176.094 0.061 0.000 1.049 355 V CA 2.115 64.435 62.300 0.033 0.000 1.024 355 V CB -0.520 31.350 31.823 0.077 0.000 0.648 355 V HN 0.404 nan 8.190 nan 0.000 0.447 356 E N -0.285 119.981 120.200 0.109 0.000 2.110 356 E HA -0.248 4.099 4.350 -0.005 0.000 0.193 356 E C 2.141 178.861 176.600 0.199 0.000 0.988 356 E CA 1.175 57.693 56.400 0.197 0.000 0.804 356 E CB -0.111 29.756 29.700 0.279 0.000 0.745 356 E HN 0.415 nan 8.360 nan 0.000 0.458 357 L N 1.731 122.982 121.223 0.046 0.000 2.012 357 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 357 L C 2.245 179.020 176.870 -0.158 0.000 1.073 357 L CA 2.034 56.724 54.840 -0.250 0.000 0.748 357 L CB -0.585 41.282 42.059 -0.320 0.000 0.891 357 L HN 0.011 nan 8.230 nan 0.000 0.431 358 K N -0.822 119.531 120.400 -0.079 0.000 2.026 358 K HA -0.171 4.146 4.320 -0.005 0.000 0.208 358 K C 1.979 178.557 176.600 -0.037 0.000 1.048 358 K CA 1.481 57.731 56.287 -0.061 0.000 0.929 358 K CB -0.265 32.213 32.500 -0.036 0.000 0.713 358 K HN 0.424 nan 8.250 nan 0.000 0.439 359 A N 0.668 123.496 122.820 0.014 0.000 1.902 359 A HA -0.152 4.165 4.320 -0.005 0.000 0.217 359 A C 2.005 179.616 177.584 0.045 0.000 1.181 359 A CA 1.328 53.387 52.037 0.036 0.000 0.623 359 A CB -0.802 18.245 19.000 0.078 0.000 0.818 359 A HN 0.531 nan 8.150 nan 0.000 0.443 360 F N 0.573 120.476 119.950 -0.080 0.000 2.102 360 F HA -0.172 4.352 4.527 -0.005 0.000 0.298 360 F C 2.376 178.090 175.800 -0.144 0.000 1.105 360 F CA 2.101 60.036 58.000 -0.108 0.000 1.239 360 F CB -0.297 38.579 39.000 -0.207 0.000 0.991 360 F HN 0.180 nan 8.300 nan 0.000 0.474 361 Q N 0.417 120.048 119.800 -0.281 0.000 2.291 361 Q HA -0.100 4.237 4.340 -0.005 0.000 0.206 361 Q C 2.330 178.171 176.000 -0.265 0.000 0.976 361 Q CA 1.199 56.805 55.803 -0.329 0.000 0.875 361 Q CB -0.899 27.725 28.738 -0.190 0.000 0.927 361 Q HN 0.558 nan 8.270 nan 0.000 0.450 362 A N -0.160 122.546 122.820 -0.190 0.000 2.119 362 A HA -0.058 4.259 4.320 -0.005 0.000 0.217 362 A C 1.909 179.398 177.584 -0.159 0.000 1.153 362 A CA 1.329 53.285 52.037 -0.136 0.000 0.692 362 A CB -0.122 18.830 19.000 -0.080 0.000 0.799 362 A HN 0.286 nan 8.150 nan 0.000 0.458 363 T N -1.155 113.254 114.554 -0.242 0.000 3.081 363 T HA 0.073 4.420 4.350 -0.005 0.000 0.250 363 T C 1.716 176.242 174.700 -0.289 0.000 1.100 363 T CA 1.016 62.976 62.100 -0.233 0.000 1.038 363 T CB 0.181 68.911 68.868 -0.229 0.000 0.962 363 T HN 0.417 nan 8.240 nan 0.000 0.516 364 Q N 0.307 119.893 119.800 -0.356 0.000 2.442 364 Q HA 0.264 4.601 4.340 -0.005 0.000 0.228 364 Q C -0.192 175.701 176.000 -0.179 0.000 0.902 364 Q CA 0.290 55.912 55.803 -0.301 0.000 0.933 364 Q CB 0.537 29.033 28.738 -0.404 0.000 1.071 364 Q HN 0.180 nan 8.270 nan 0.000 0.562 365 Q N 0.655 120.358 119.800 -0.161 0.000 2.804 365 Q HA -0.110 4.227 4.340 -0.005 0.000 0.164 365 Q C -1.260 174.683 176.000 -0.095 0.000 1.455 365 Q CA 0.474 56.213 55.803 -0.107 0.000 0.430 365 Q CB -0.358 28.332 28.738 -0.080 0.000 0.615 365 Q HN 0.427 nan 8.270 nan 0.000 0.320 366 K N 0.000 120.351 120.400 -0.081 0.000 2.780 366 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 366 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 366 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543