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 1xqh_1_E 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 3.958 3.960 -0.003 0.000 0.244 117 G C 0.000 174.906 174.900 0.010 0.000 0.946 117 G CA 0.000 45.111 45.100 0.019 0.000 0.502 118 V N 0.833 120.758 119.914 0.018 0.000 2.583 118 V HA 0.060 4.178 4.120 -0.003 0.000 0.302 118 V C 0.840 176.952 176.094 0.030 0.000 1.033 118 V CA 0.157 62.453 62.300 -0.007 0.000 1.194 118 V CB 0.012 31.854 31.823 0.032 0.000 0.879 118 V HN 0.699 nan 8.190 nan 0.000 0.482 119 C N 5.367 124.632 119.300 -0.058 0.000 2.411 119 C HA 0.653 5.111 4.460 -0.003 0.000 0.330 119 C C -0.327 174.603 174.990 -0.100 0.000 1.224 119 C CA -0.947 58.073 59.018 0.002 0.000 1.770 119 C CB 1.042 28.759 27.740 -0.037 0.000 2.297 119 C HN 0.926 nan 8.230 nan 0.000 0.507 120 W N 2.804 124.062 121.300 -0.070 0.000 2.587 120 W HA 0.720 5.378 4.660 -0.002 0.000 0.324 120 W C -0.438 175.977 176.519 -0.173 0.000 1.040 120 W CA -0.565 56.690 57.345 -0.151 0.000 1.222 120 W CB 0.720 30.146 29.460 -0.057 0.000 1.381 120 W HN 0.338 nan 8.180 nan 0.000 0.483 121 I N 4.098 124.583 120.570 -0.142 0.000 2.411 121 I HA 0.226 4.395 4.170 -0.003 0.000 0.284 121 I C -1.024 174.836 176.117 -0.429 0.000 1.012 121 I CA -1.084 60.087 61.300 -0.214 0.000 1.119 121 I CB 0.784 38.610 38.000 -0.290 0.000 1.261 121 I HN 0.271 nan 8.210 nan 0.000 0.448 122 Y N 5.333 125.507 120.300 -0.210 0.000 2.320 122 Y HA 0.380 4.928 4.550 -0.003 0.000 0.334 122 Y C -0.109 175.619 175.900 -0.287 0.000 1.055 122 Y CA -0.166 57.814 58.100 -0.200 0.000 1.143 122 Y CB 0.941 39.368 38.460 -0.056 0.000 1.193 122 Y HN 0.351 nan 8.280 nan 0.000 0.477 123 Y N 3.886 124.255 120.300 0.116 0.000 2.307 123 Y HA 0.195 4.744 4.550 -0.002 0.000 0.324 123 Y C -1.259 174.685 175.900 0.072 0.000 1.238 123 Y CA -2.127 55.999 58.100 0.044 0.000 1.280 123 Y CB 0.325 38.750 38.460 -0.058 0.000 1.248 123 Y HN 0.515 nan 8.280 nan 0.000 0.508 124 P HA -0.175 nan 4.420 nan 0.000 0.219 124 P C 0.404 177.793 177.300 0.148 0.000 1.146 124 P CA 1.732 64.917 63.100 0.142 0.000 0.808 124 P CB 0.023 31.792 31.700 0.115 0.000 0.779 125 D N -2.376 118.109 120.400 0.140 0.000 2.363 125 D HA 0.086 4.724 4.640 -0.003 0.000 0.226 125 D C 1.483 177.926 176.300 0.238 0.000 1.020 125 D CA 0.869 54.969 54.000 0.167 0.000 0.892 125 D CB -0.743 40.077 40.800 0.033 0.000 0.900 125 D HN 0.224 nan 8.370 nan 0.000 0.531 126 G N -0.988 107.952 108.800 0.233 0.000 2.232 126 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.226 126 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.226 126 G C 0.708 175.788 174.900 0.299 0.000 0.996 126 G CA -0.110 45.153 45.100 0.273 0.000 0.626 126 G HN 0.780 nan 8.290 nan 0.000 0.509 127 G N 0.038 108.988 108.800 0.250 0.000 2.634 127 G HA2 0.666 4.625 3.960 -0.003 0.000 0.255 127 G HA3 0.666 4.625 3.960 -0.003 0.000 0.255 127 G C 0.275 175.241 174.900 0.110 0.000 1.205 127 G CA 1.205 46.389 45.100 0.140 0.000 0.884 127 G HN 1.826 nan 8.290 nan 0.000 0.549 128 S N -1.110 114.450 115.700 -0.234 0.000 2.565 128 S HA 0.594 5.063 4.470 -0.003 0.000 0.269 128 S C -1.524 172.868 174.600 -0.347 0.000 1.153 128 S CA -0.867 57.087 58.200 -0.410 0.000 0.835 128 S CB 1.880 64.576 63.200 -0.841 0.000 1.122 128 S HN 0.609 nan 8.310 nan 0.000 0.462 129 L N 1.740 122.758 121.223 -0.341 0.000 2.329 129 L HA 0.859 5.197 4.340 -0.003 0.000 0.279 129 L C -1.191 175.405 176.870 -0.458 0.000 1.014 129 L CA -0.422 54.228 54.840 -0.316 0.000 0.814 129 L CB 1.623 43.550 42.059 -0.220 0.000 1.257 129 L HN 0.788 nan 8.230 nan 0.000 0.424 130 V N 3.168 122.743 119.914 -0.566 0.000 2.808 130 V HA 1.008 5.126 4.120 -0.003 0.000 0.308 130 V C 0.027 175.787 176.094 -0.557 0.000 1.099 130 V CA -0.138 61.720 62.300 -0.737 0.000 0.920 130 V CB 1.340 32.392 31.823 -1.284 0.000 1.014 130 V HN 0.976 nan 8.190 nan 0.000 0.425 131 G N 2.758 111.285 108.800 -0.455 0.000 2.315 131 G HA2 0.401 4.359 3.960 -0.003 0.000 0.294 131 G HA3 0.401 4.359 3.960 -0.003 0.000 0.294 131 G C -1.640 173.140 174.900 -0.200 0.000 1.300 131 G CA -0.833 44.091 45.100 -0.294 0.000 0.843 131 G HN 0.587 nan 8.290 nan 0.000 0.527 132 E N -0.270 119.854 120.200 -0.127 0.000 2.313 132 E HA 0.427 4.775 4.350 -0.003 0.000 0.276 132 E C 0.651 177.201 176.600 -0.083 0.000 1.031 132 E CA -0.508 55.844 56.400 -0.080 0.000 0.857 132 E CB 2.011 31.684 29.700 -0.044 0.000 1.040 132 E HN 0.613 nan 8.360 nan 0.000 0.408 133 V N 0.527 120.402 119.914 -0.065 0.000 2.904 133 V HA 0.220 4.338 4.120 -0.003 0.000 0.305 133 V C 0.330 176.401 176.094 -0.040 0.000 1.067 133 V CA -1.196 61.069 62.300 -0.058 0.000 1.044 133 V CB 1.067 32.861 31.823 -0.048 0.000 1.050 133 V HN 0.707 nan 8.190 nan 0.000 0.475 134 N N 1.144 119.823 118.700 -0.035 0.000 2.327 134 N HA 0.086 4.824 4.740 -0.003 0.000 0.257 134 N C 0.338 175.836 175.510 -0.020 0.000 1.281 134 N CA -0.283 52.752 53.050 -0.025 0.000 0.942 134 N CB 0.003 38.476 38.487 -0.023 0.000 1.199 134 N HN 0.759 nan 8.380 nan 0.000 0.532 135 E N -1.607 118.584 120.200 -0.015 0.000 2.505 135 E HA -0.058 4.291 4.350 -0.003 0.000 0.197 135 E C -0.420 176.174 176.600 -0.011 0.000 1.111 135 E CA 0.504 56.897 56.400 -0.011 0.000 0.887 135 E CB -0.089 29.606 29.700 -0.009 0.000 0.913 135 E HN 0.546 nan 8.360 nan 0.000 0.517 136 D N -1.316 119.075 120.400 -0.014 0.000 2.469 136 D HA 0.135 4.773 4.640 -0.003 0.000 0.213 136 D C 0.917 177.207 176.300 -0.016 0.000 1.135 136 D CA 0.517 54.509 54.000 -0.014 0.000 0.834 136 D CB 1.174 41.965 40.800 -0.014 0.000 1.009 136 D HN 0.174 nan 8.370 nan 0.000 0.507 137 G N 0.933 109.721 108.800 -0.019 0.000 2.141 137 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.242 137 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.242 137 G C 0.010 174.891 174.900 -0.030 0.000 0.982 137 G CA -0.263 44.824 45.100 -0.022 0.000 0.662 137 G HN 0.319 nan 8.290 nan 0.000 0.527 138 E N 0.011 120.192 120.200 -0.031 0.000 2.266 138 E HA 0.515 4.864 4.350 -0.003 0.000 0.277 138 E C 0.796 177.367 176.600 -0.048 0.000 1.018 138 E CA -0.833 55.545 56.400 -0.036 0.000 0.840 138 E CB 0.579 30.262 29.700 -0.028 0.000 1.082 138 E HN 0.078 nan 8.360 nan 0.000 0.395 139 M N 2.822 122.386 119.600 -0.059 0.000 3.442 139 M HA 0.100 4.578 4.480 -0.003 0.000 0.232 139 M C -0.662 175.611 176.300 -0.045 0.000 1.508 139 M CA 0.537 55.785 55.300 -0.086 0.000 1.647 139 M CB -1.060 31.468 32.600 -0.120 0.000 1.126 139 M HN 0.338 nan 8.290 nan 0.000 0.557 140 T N 0.854 115.384 114.554 -0.039 0.000 2.840 140 T HA 0.805 5.153 4.350 -0.003 0.000 0.287 140 T C 0.279 174.963 174.700 -0.025 0.000 0.991 140 T CA -0.580 61.513 62.100 -0.012 0.000 0.964 140 T CB 2.092 70.951 68.868 -0.014 0.000 0.954 140 T HN 0.810 nan 8.240 nan 0.000 0.438 141 G N 1.598 110.390 108.800 -0.013 0.000 2.315 141 G HA2 0.319 4.277 3.960 -0.003 0.000 0.294 141 G HA3 0.319 4.277 3.960 -0.003 0.000 0.294 141 G C -0.635 174.243 174.900 -0.036 0.000 1.300 141 G CA -0.657 44.422 45.100 -0.034 0.000 0.843 141 G HN 0.397 nan 8.290 nan 0.000 0.527 142 E N -0.422 119.741 120.200 -0.062 0.000 2.474 142 E HA 0.117 4.465 4.350 -0.003 0.000 0.195 142 E C 0.495 176.964 176.600 -0.218 0.000 1.039 142 E CA 0.330 56.677 56.400 -0.089 0.000 0.881 142 E CB 0.759 30.430 29.700 -0.048 0.000 0.970 142 E HN 0.437 nan 8.360 nan 0.000 0.486 143 K N 1.102 121.351 120.400 -0.252 0.000 2.934 143 K HA 0.268 4.586 4.320 -0.003 0.000 0.210 143 K C -0.249 176.074 176.600 -0.461 0.000 1.122 143 K CA -0.182 55.854 56.287 -0.418 0.000 1.033 143 K CB 1.038 33.497 32.500 -0.069 0.000 0.779 143 K HN -0.094 nan 8.250 nan 0.000 0.459 144 I N 1.280 121.539 120.570 -0.519 0.000 2.566 144 I HA 0.526 4.694 4.170 -0.003 0.000 0.303 144 I C 0.179 175.781 176.117 -0.859 0.000 0.983 144 I CA -0.913 60.001 61.300 -0.643 0.000 1.235 144 I CB 1.467 39.048 38.000 -0.699 0.000 1.386 144 I HN 0.090 nan 8.210 nan 0.000 0.494 145 A N 4.643 126.940 122.820 -0.873 0.000 2.486 145 A HA 0.552 4.871 4.320 -0.003 0.000 0.300 145 A C -1.635 175.624 177.584 -0.542 0.000 1.048 145 A CA -0.528 51.107 52.037 -0.670 0.000 0.696 145 A CB 1.386 19.934 19.000 -0.753 0.000 1.278 145 A HN 0.594 nan 8.150 nan 0.000 0.405 146 Y N 2.214 122.326 120.300 -0.313 0.000 2.320 146 Y HA 0.571 5.120 4.550 -0.002 0.000 0.334 146 Y C -0.791 175.016 175.900 -0.155 0.000 1.055 146 Y CA -0.410 57.566 58.100 -0.207 0.000 1.143 146 Y CB 1.325 39.704 38.460 -0.134 0.000 1.193 146 Y HN 0.456 nan 8.280 nan 0.000 0.477 147 V N 7.913 127.296 119.914 -0.885 0.000 2.384 147 V HA 0.226 4.344 4.120 -0.003 0.000 0.287 147 V C -0.531 175.072 176.094 -0.819 0.000 1.020 147 V CA -0.994 61.008 62.300 -0.497 0.000 0.850 147 V CB 0.438 32.219 31.823 -0.068 0.000 0.987 147 V HN 0.745 nan 8.190 nan 0.000 0.436 148 Y N 5.682 125.794 120.300 -0.312 0.000 2.394 148 Y HA 0.118 4.666 4.550 -0.003 0.000 0.351 148 Y C -1.048 174.872 175.900 0.032 0.000 1.272 148 Y CA -0.908 57.144 58.100 -0.079 0.000 1.508 148 Y CB 0.213 38.695 38.460 0.035 0.000 1.369 148 Y HN 0.463 nan 8.280 nan 0.000 0.639 149 P HA -0.149 nan 4.420 nan 0.000 0.226 149 P C 0.414 177.912 177.300 0.330 0.000 1.146 149 P CA 1.617 64.908 63.100 0.318 0.000 0.773 149 P CB -0.003 31.923 31.700 0.377 0.000 0.772 150 D N -0.508 120.144 120.400 0.420 0.000 2.363 150 D HA -0.123 4.516 4.640 -0.003 0.000 0.226 150 D C 0.411 176.861 176.300 0.250 0.000 1.020 150 D CA 0.143 54.348 54.000 0.341 0.000 0.892 150 D CB -0.986 40.036 40.800 0.371 0.000 0.900 150 D HN 0.161 nan 8.370 nan 0.000 0.531 151 E N -1.172 119.180 120.200 0.254 0.000 2.722 151 E HA -0.328 4.021 4.350 -0.003 0.000 0.265 151 E C 0.997 177.720 176.600 0.205 0.000 1.081 151 E CA 0.884 57.417 56.400 0.221 0.000 0.781 151 E CB -1.070 28.737 29.700 0.178 0.000 1.372 151 E HN 0.496 nan 8.360 nan 0.000 0.423 152 R N -0.377 120.263 120.500 0.233 0.000 2.756 152 R HA 0.073 4.412 4.340 -0.003 0.000 0.170 152 R C 0.078 176.529 176.300 0.252 0.000 0.800 152 R CA 0.668 56.889 56.100 0.202 0.000 1.052 152 R CB 0.708 31.104 30.300 0.161 0.000 1.437 152 R HN 0.016 nan 8.270 nan 0.000 0.607 153 T N 1.481 116.221 114.554 0.310 0.000 2.884 153 T HA 0.616 4.964 4.350 -0.003 0.000 0.298 153 T C -0.466 174.521 174.700 0.477 0.000 0.998 153 T CA 0.068 62.383 62.100 0.358 0.000 1.124 153 T CB 1.510 70.580 68.868 0.336 0.000 0.931 153 T HN 0.390 nan 8.240 nan 0.000 0.531 154 A N 2.983 126.043 122.820 0.401 0.000 2.556 154 A HA 0.774 5.092 4.320 -0.003 0.000 0.294 154 A C -1.363 176.367 177.584 0.244 0.000 1.091 154 A CA -0.881 51.333 52.037 0.294 0.000 0.704 154 A CB 1.291 20.427 19.000 0.227 0.000 1.300 154 A HN 0.776 nan 8.150 nan 0.000 0.406 155 L N 1.738 123.071 121.223 0.183 0.000 2.316 155 L HA 0.443 4.781 4.340 -0.003 0.000 0.280 155 L C -1.195 175.788 176.870 0.188 0.000 1.006 155 L CA -0.406 54.554 54.840 0.200 0.000 0.836 155 L CB 1.148 43.305 42.059 0.164 0.000 1.221 155 L HN 0.781 nan 8.230 nan 0.000 0.418 156 Y N 2.967 123.255 120.300 -0.020 0.000 2.352 156 Y HA 0.805 5.353 4.550 -0.003 0.000 0.339 156 Y C 0.373 176.296 175.900 0.039 0.000 0.992 156 Y CA 0.233 58.246 58.100 -0.146 0.000 1.100 156 Y CB 1.880 40.113 38.460 -0.379 0.000 1.192 156 Y HN 0.662 nan 8.280 nan 0.000 0.458 157 G N 4.753 113.353 108.800 -0.335 0.000 2.534 157 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.142 157 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.142 157 G C -1.589 173.296 174.900 -0.025 0.000 1.178 157 G CA -1.064 43.918 45.100 -0.195 0.000 1.037 157 G HN 0.623 nan 8.290 nan 0.000 0.474 158 K N 0.393 120.783 120.400 -0.016 0.000 2.312 158 K HA 0.618 4.936 4.320 -0.003 0.000 0.287 158 K C -1.361 175.221 176.600 -0.030 0.000 1.062 158 K CA -0.240 56.046 56.287 -0.001 0.000 0.934 158 K CB 0.155 32.620 32.500 -0.057 0.000 1.027 158 K HN 0.206 nan 8.250 nan 0.000 0.478 159 F N 4.079 123.955 119.950 -0.123 0.000 2.577 159 F HA 0.513 5.039 4.527 -0.002 0.000 0.318 159 F C -0.151 175.594 175.800 -0.092 0.000 1.065 159 F CA -0.859 57.078 58.000 -0.106 0.000 0.929 159 F CB 1.582 40.505 39.000 -0.128 0.000 1.237 159 F HN 0.261 nan 8.300 nan 0.000 0.468 160 I N 1.815 122.425 120.570 0.066 0.000 2.439 160 I HA 0.230 4.398 4.170 -0.003 0.000 0.285 160 I C -0.664 175.454 176.117 0.003 0.000 1.021 160 I CA -0.567 60.743 61.300 0.016 0.000 1.091 160 I CB 1.602 39.591 38.000 -0.017 0.000 1.242 160 I HN 0.607 nan 8.210 nan 0.000 0.439 161 D N 5.294 125.693 120.400 -0.002 0.000 2.708 161 D HA -0.201 4.437 4.640 -0.003 0.000 0.236 161 D C 1.112 177.401 176.300 -0.019 0.000 1.146 161 D CA 1.745 55.733 54.000 -0.021 0.000 0.662 161 D CB -0.685 40.094 40.800 -0.035 0.000 1.059 161 D HN 1.123 nan 8.370 nan 0.000 0.428 162 G N -0.268 108.549 108.800 0.029 0.000 2.179 162 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.260 162 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.260 162 G C 0.106 175.083 174.900 0.129 0.000 0.977 162 G CA 0.567 45.708 45.100 0.068 0.000 0.641 162 G HN 0.708 nan 8.290 nan 0.000 0.533 163 E N 0.154 120.364 120.200 0.018 0.000 2.227 163 E HA 0.573 4.921 4.350 -0.003 0.000 0.282 163 E C 0.677 177.148 176.600 -0.214 0.000 1.015 163 E CA -0.902 55.397 56.400 -0.167 0.000 0.823 163 E CB 0.403 29.930 29.700 -0.289 0.000 1.081 163 E HN 0.327 nan 8.360 nan 0.000 0.396 164 M N 6.593 125.951 119.600 -0.403 0.000 2.251 164 M HA 0.072 4.551 4.480 -0.003 0.000 0.346 164 M C -0.167 175.876 176.300 -0.428 0.000 1.499 164 M CA -0.256 54.473 55.300 -0.951 0.000 1.128 164 M CB 0.456 32.593 32.600 -0.771 0.000 1.809 164 M HN 0.698 nan 8.290 nan 0.000 0.464 165 I N 2.826 123.133 120.570 -0.438 0.000 2.729 165 I HA 0.142 4.310 4.170 -0.003 0.000 0.256 165 I C 0.564 176.593 176.117 -0.146 0.000 1.115 165 I CA 1.092 62.283 61.300 -0.182 0.000 1.446 165 I CB -0.399 37.516 38.000 -0.141 0.000 1.176 165 I HN 0.702 nan 8.210 nan 0.000 0.446 166 E N 0.988 121.065 120.200 -0.205 0.000 2.542 166 E HA 0.457 4.805 4.350 -0.003 0.000 0.298 166 E C -0.689 175.853 176.600 -0.096 0.000 0.980 166 E CA -0.233 56.102 56.400 -0.108 0.000 0.792 166 E CB 1.033 30.686 29.700 -0.078 0.000 1.463 166 E HN 0.205 nan 8.360 nan 0.000 0.389 167 G N 3.431 112.208 108.800 -0.038 0.000 2.379 167 G HA2 0.452 4.410 3.960 -0.003 0.000 0.327 167 G HA3 0.452 4.410 3.960 -0.003 0.000 0.327 167 G C -0.743 174.294 174.900 0.229 0.000 1.145 167 G CA -0.534 44.616 45.100 0.083 0.000 0.905 167 G HN 0.282 nan 8.290 nan 0.000 0.466 168 K N 1.192 121.729 120.400 0.229 0.000 2.207 168 K HA 0.354 4.673 4.320 -0.003 0.000 0.255 168 K C -0.605 176.165 176.600 0.284 0.000 0.941 168 K CA -0.949 55.491 56.287 0.254 0.000 0.825 168 K CB 2.563 35.171 32.500 0.179 0.000 1.119 168 K HN 0.351 nan 8.250 nan 0.000 0.430 169 L N 2.356 123.775 121.223 0.326 0.000 2.540 169 L HA 0.158 4.496 4.340 -0.003 0.000 0.276 169 L C -0.626 176.357 176.870 0.189 0.000 1.212 169 L CA 1.031 56.031 54.840 0.267 0.000 0.893 169 L CB 0.092 42.313 42.059 0.271 0.000 1.138 169 L HN 0.818 nan 8.230 nan 0.000 0.491 170 A N 3.177 126.103 122.820 0.176 0.000 2.593 170 A HA 0.821 5.139 4.320 -0.003 0.000 0.290 170 A C -0.705 176.990 177.584 0.184 0.000 1.126 170 A CA -0.560 51.557 52.037 0.134 0.000 0.695 170 A CB 1.409 20.444 19.000 0.059 0.000 1.290 170 A HN 0.595 nan 8.150 nan 0.000 0.414 171 T N 1.315 115.967 114.554 0.162 0.000 2.807 171 T HA 0.466 4.814 4.350 -0.003 0.000 0.279 171 T C -0.673 174.127 174.700 0.167 0.000 0.993 171 T CA -0.279 61.919 62.100 0.163 0.000 0.970 171 T CB 1.093 70.014 68.868 0.088 0.000 0.950 171 T HN 0.679 nan 8.240 nan 0.000 0.441 172 L N 5.159 126.483 121.223 0.167 0.000 2.363 172 L HA 0.263 4.602 4.340 -0.003 0.000 0.286 172 L C 1.110 177.937 176.870 -0.071 0.000 1.106 172 L CA 0.052 54.839 54.840 -0.088 0.000 0.859 172 L CB -0.126 41.933 42.059 -0.001 0.000 1.223 172 L HN 0.633 nan 8.230 nan 0.000 0.446 173 M N 1.933 121.459 119.600 -0.123 0.000 2.236 173 M HA 0.113 4.592 4.480 -0.003 0.000 0.266 173 M C 0.667 176.977 176.300 0.018 0.000 1.070 173 M CA 0.774 56.069 55.300 -0.010 0.000 1.137 173 M CB -1.235 31.406 32.600 0.068 0.000 1.378 173 M HN 0.782 nan 8.290 nan 0.000 0.426 174 S N -1.663 114.035 115.700 -0.004 0.000 2.611 174 S HA 0.504 4.973 4.470 -0.003 0.000 0.270 174 S C -0.777 173.828 174.600 0.009 0.000 1.131 174 S CA -1.017 57.192 58.200 0.016 0.000 0.826 174 S CB 2.033 65.255 63.200 0.037 0.000 1.095 174 S HN 0.096 nan 8.310 nan 0.000 0.461 175 T N 1.579 116.147 114.554 0.022 0.000 2.881 175 T HA 0.650 4.999 4.350 -0.003 0.000 0.290 175 T C -1.597 173.124 174.700 0.035 0.000 1.000 175 T CA -0.516 61.616 62.100 0.054 0.000 0.978 175 T CB 1.684 70.593 68.868 0.067 0.000 0.997 175 T HN 0.590 nan 8.240 nan 0.000 0.443 176 E N 2.416 122.646 120.200 0.050 0.000 2.182 176 E HA 0.202 4.551 4.350 -0.003 0.000 0.258 176 E C -0.376 176.251 176.600 0.044 0.000 0.879 176 E CA -0.420 55.998 56.400 0.030 0.000 0.754 176 E CB 0.891 30.602 29.700 0.019 0.000 1.162 176 E HN 0.794 nan 8.360 nan 0.000 0.419 177 E N 1.945 122.161 120.200 0.026 0.000 2.297 177 E HA -0.312 4.036 4.350 -0.003 0.000 0.228 177 E C 0.689 177.333 176.600 0.072 0.000 1.213 177 E CA 0.561 56.980 56.400 0.030 0.000 0.712 177 E CB -1.367 28.349 29.700 0.027 0.000 1.202 177 E HN 1.014 nan 8.360 nan 0.000 0.376 178 G N 0.247 109.101 108.800 0.090 0.000 2.234 178 G HA2 -0.399 3.560 3.960 -0.003 0.000 0.260 178 G HA3 -0.399 3.560 3.960 -0.003 0.000 0.260 178 G C 0.258 175.411 174.900 0.422 0.000 0.987 178 G CA 0.543 45.785 45.100 0.237 0.000 0.625 178 G HN 0.332 nan 8.290 nan 0.000 0.532 179 R N 1.665 122.303 120.500 0.231 0.000 2.210 179 R HA 0.428 4.767 4.340 -0.003 0.000 0.338 179 R C -2.494 173.898 176.300 0.153 0.000 1.062 179 R CA -1.581 54.625 56.100 0.176 0.000 0.902 179 R CB 1.041 31.402 30.300 0.102 0.000 1.050 179 R HN 0.204 nan 8.270 nan 0.000 0.461 180 P HA 0.042 nan 4.420 nan 0.000 0.278 180 P C -1.085 176.130 177.300 -0.142 0.000 1.238 180 P CA -0.321 62.730 63.100 -0.082 0.000 0.794 180 P CB 0.794 32.294 31.700 -0.332 0.000 0.955 181 H N 1.983 120.844 119.070 -0.347 0.000 2.708 181 H HA 0.537 5.091 4.556 -0.003 0.000 0.320 181 H C -1.401 173.683 175.328 -0.408 0.000 0.991 181 H CA -0.650 55.246 56.048 -0.254 0.000 1.243 181 H CB -0.207 29.480 29.762 -0.123 0.000 1.446 181 H HN 0.120 nan 8.280 nan 0.000 0.502 182 F N 2.564 122.141 119.950 -0.623 0.000 2.432 182 F HA 0.324 4.850 4.527 -0.002 0.000 0.329 182 F C 0.279 175.617 175.800 -0.770 0.000 1.076 182 F CA -0.718 56.900 58.000 -0.637 0.000 1.018 182 F CB 1.616 40.192 39.000 -0.707 0.000 1.201 182 F HN 0.602 nan 8.300 nan 0.000 0.489 183 E N 2.780 122.817 120.200 -0.271 0.000 2.263 183 E HA 0.447 4.795 4.350 -0.003 0.000 0.268 183 E C -1.683 174.880 176.600 -0.062 0.000 0.884 183 E CA -0.766 55.527 56.400 -0.178 0.000 0.766 183 E CB 1.409 31.041 29.700 -0.114 0.000 1.196 183 E HN 0.595 nan 8.360 nan 0.000 0.416 184 L N 3.467 124.664 121.223 -0.043 0.000 2.485 184 L HA 0.124 4.463 4.340 -0.003 0.000 0.275 184 L C 0.798 177.696 176.870 0.046 0.000 1.207 184 L CA -0.128 54.725 54.840 0.022 0.000 0.855 184 L CB 0.316 42.403 42.059 0.048 0.000 1.114 184 L HN 0.592 nan 8.230 nan 0.000 0.485 185 M N 2.892 122.537 119.600 0.074 0.000 2.247 185 M HA 0.315 4.794 4.480 -0.003 0.000 0.326 185 M C -1.919 174.423 176.300 0.070 0.000 1.134 185 M CA -1.806 53.539 55.300 0.075 0.000 1.136 185 M CB -0.124 32.533 32.600 0.096 0.000 1.454 185 M HN 0.269 nan 8.290 nan 0.000 0.467 186 P HA 0.466 nan 4.420 nan 0.000 0.270 186 P C -0.142 177.193 177.300 0.058 0.000 1.223 186 P CA 0.160 63.291 63.100 0.052 0.000 0.785 186 P CB 0.409 32.134 31.700 0.042 0.000 0.923 187 G N 1.174 110.003 108.800 0.048 0.000 2.515 187 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.686 187 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.686 187 G C -0.306 174.617 174.900 0.039 0.000 1.274 187 G CA -0.672 44.455 45.100 0.045 0.000 0.874 187 G HN 0.485 nan 8.290 nan 0.000 0.631 188 N N -0.394 118.318 118.700 0.019 0.000 2.200 188 N HA 0.173 4.911 4.740 -0.003 0.000 0.224 188 N C 0.530 176.019 175.510 -0.035 0.000 1.179 188 N CA 0.175 53.226 53.050 0.002 0.000 0.877 188 N CB 0.907 39.392 38.487 -0.004 0.000 1.072 188 N HN 0.484 nan 8.380 nan 0.000 0.519 189 S N 1.004 116.676 115.700 -0.047 0.000 2.549 189 S HA 0.219 4.687 4.470 -0.003 0.000 0.283 189 S C 0.468 174.903 174.600 -0.275 0.000 1.320 189 S CA -0.369 57.721 58.200 -0.184 0.000 1.058 189 S CB 0.954 64.050 63.200 -0.173 0.000 0.882 189 S HN 0.156 nan 8.310 nan 0.000 0.498 190 V N 1.917 121.577 119.914 -0.425 0.000 2.914 190 V HA 0.794 4.912 4.120 -0.003 0.000 0.314 190 V C -1.616 174.150 176.094 -0.547 0.000 1.084 190 V CA -0.956 61.153 62.300 -0.319 0.000 0.963 190 V CB 1.163 32.914 31.823 -0.121 0.000 1.025 190 V HN 0.754 nan 8.190 nan 0.000 0.432 191 Y N 2.497 122.819 120.300 0.037 0.000 2.536 191 Y HA 0.870 5.419 4.550 -0.003 0.000 0.347 191 Y C 0.166 176.079 175.900 0.023 0.000 1.000 191 Y CA -0.610 57.500 58.100 0.017 0.000 1.051 191 Y CB 2.038 40.477 38.460 -0.035 0.000 1.259 191 Y HN 1.042 nan 8.280 nan 0.000 0.468 192 H N -0.248 118.826 119.070 0.006 0.000 3.008 192 H HA 0.346 4.900 4.556 -0.003 0.000 0.354 192 H C -1.641 173.657 175.328 -0.049 0.000 1.252 192 H CA -1.409 54.598 56.048 -0.068 0.000 1.117 192 H CB 1.183 30.901 29.762 -0.073 0.000 1.857 192 H HN 0.643 nan 8.280 nan 0.000 0.547 193 F N 1.976 121.804 119.950 -0.205 0.000 2.571 193 F HA 0.162 4.687 4.527 -0.003 0.000 0.384 193 F C -0.070 175.589 175.800 -0.235 0.000 1.058 193 F CA 0.469 58.339 58.000 -0.218 0.000 1.200 193 F CB 0.240 39.161 39.000 -0.131 0.000 1.077 193 F HN 0.684 nan 8.300 nan 0.000 0.558 194 D N 5.391 125.309 120.400 -0.803 0.000 2.968 194 D HA 0.079 4.717 4.640 -0.003 0.000 0.301 194 D C -0.593 175.378 176.300 -0.549 0.000 1.226 194 D CA -0.450 53.188 54.000 -0.602 0.000 0.746 194 D CB 0.006 40.446 40.800 -0.600 0.000 1.278 194 D HN 0.511 nan 8.370 nan 0.000 0.544 195 K N 0.820 120.730 120.400 -0.817 0.000 2.448 195 K HA 0.173 4.491 4.320 -0.003 0.000 0.278 195 K C 0.474 176.927 176.600 -0.245 0.000 1.009 195 K CA -0.134 55.851 56.287 -0.504 0.000 0.995 195 K CB 0.492 32.704 32.500 -0.479 0.000 0.917 195 K HN 0.363 nan 8.250 nan 0.000 0.481 196 S N 2.218 117.825 115.700 -0.155 0.000 2.600 196 S HA 0.153 4.621 4.470 -0.003 0.000 0.265 196 S C 0.387 174.921 174.600 -0.110 0.000 1.325 196 S CA -0.250 57.871 58.200 -0.132 0.000 1.002 196 S CB 1.149 64.263 63.200 -0.144 0.000 0.921 196 S HN 0.748 nan 8.310 nan 0.000 0.554 197 T N -2.028 112.465 114.554 -0.100 0.000 2.768 197 T HA 0.490 4.838 4.350 -0.003 0.000 0.268 197 T C 1.334 175.987 174.700 -0.078 0.000 0.969 197 T CA -0.100 61.956 62.100 -0.074 0.000 1.008 197 T CB 0.428 69.262 68.868 -0.056 0.000 1.371 197 T HN 0.850 nan 8.240 nan 0.000 0.587 198 S N 0.241 115.904 115.700 -0.060 0.000 2.453 198 S HA -0.034 4.434 4.470 -0.003 0.000 0.231 198 S C 1.894 176.460 174.600 -0.056 0.000 1.005 198 S CA 1.056 59.221 58.200 -0.060 0.000 0.949 198 S CB -0.798 62.374 63.200 -0.046 0.000 0.774 198 S HN 0.900 nan 8.310 nan 0.000 0.510 199 S N -1.016 114.654 115.700 -0.050 0.000 2.539 199 S HA 0.283 4.751 4.470 -0.003 0.000 0.226 199 S C 0.534 175.108 174.600 -0.044 0.000 1.054 199 S CA -0.065 58.117 58.200 -0.031 0.000 0.910 199 S CB -0.371 62.820 63.200 -0.015 0.000 0.818 199 S HN 0.519 nan 8.310 nan 0.000 0.490 200 C N 2.771 122.025 119.300 -0.077 0.000 2.264 200 C HA 0.605 5.063 4.460 -0.003 0.000 0.324 200 C C 1.647 176.521 174.990 -0.193 0.000 1.267 200 C CA -0.970 57.983 59.018 -0.109 0.000 1.618 200 C CB -0.631 27.066 27.740 -0.072 0.000 2.278 200 C HN 0.577 nan 8.230 nan 0.000 0.499 201 I N 3.814 124.178 120.570 -0.344 0.000 2.500 201 I HA 0.129 4.298 4.170 -0.003 0.000 0.252 201 I C 0.891 176.851 176.117 -0.262 0.000 1.142 201 I CA 1.492 62.519 61.300 -0.455 0.000 1.451 201 I CB -0.066 37.365 38.000 -0.948 0.000 1.093 201 I HN 0.757 nan 8.210 nan 0.000 0.430 202 S N -1.954 113.643 115.700 -0.171 0.000 2.565 202 S HA 0.245 4.714 4.470 -0.003 0.000 0.274 202 S C 0.463 175.056 174.600 -0.010 0.000 1.144 202 S CA -0.150 58.038 58.200 -0.020 0.000 0.849 202 S CB 1.084 64.376 63.200 0.153 0.000 1.103 202 S HN 0.148 nan 8.310 nan 0.000 0.455 203 T N 2.361 116.920 114.554 0.009 0.000 3.067 203 T HA 0.217 4.566 4.350 -0.003 0.000 0.261 203 T C 0.253 174.991 174.700 0.064 0.000 1.110 203 T CA 0.428 62.554 62.100 0.043 0.000 1.113 203 T CB -0.269 68.655 68.868 0.093 0.000 0.917 203 T HN 0.538 nan 8.240 nan 0.000 0.499 204 N N 0.874 119.615 118.700 0.068 0.000 2.752 204 N HA 0.417 5.156 4.740 -0.003 0.000 0.260 204 N C 0.667 176.231 175.510 0.089 0.000 1.562 204 N CA -0.083 53.010 53.050 0.071 0.000 0.788 204 N CB 1.363 39.886 38.487 0.059 0.000 1.192 204 N HN 0.158 nan 8.380 nan 0.000 0.503 205 A N 0.500 123.392 122.820 0.119 0.000 2.024 205 A HA -0.044 4.274 4.320 -0.003 0.000 0.220 205 A C 1.595 179.207 177.584 0.046 0.000 1.164 205 A CA 1.067 53.215 52.037 0.185 0.000 0.643 205 A CB -0.089 19.079 19.000 0.279 0.000 0.806 205 A HN 0.501 nan 8.150 nan 0.000 0.451 206 L N -0.837 120.416 121.223 0.049 0.000 2.700 206 L HA 0.270 4.608 4.340 -0.003 0.000 0.234 206 L C 0.004 176.885 176.870 0.018 0.000 1.156 206 L CA -0.369 54.484 54.840 0.021 0.000 0.946 206 L CB 0.288 42.375 42.059 0.047 0.000 1.216 206 L HN 0.303 nan 8.230 nan 0.000 0.493 207 L N 2.546 123.787 121.223 0.030 0.000 2.268 207 L HA 0.491 4.829 4.340 -0.003 0.000 0.289 207 L C -2.379 174.555 176.870 0.107 0.000 1.064 207 L CA -1.786 53.092 54.840 0.063 0.000 0.824 207 L CB 0.391 42.483 42.059 0.054 0.000 1.202 207 L HN -0.198 nan 8.230 nan 0.000 0.433 208 P HA 0.111 nan 4.420 nan 0.000 0.274 208 P C -1.110 176.333 177.300 0.238 0.000 1.246 208 P CA -0.386 62.794 63.100 0.134 0.000 0.795 208 P CB 0.540 32.302 31.700 0.103 0.000 1.006 209 D N 1.656 122.202 120.400 0.244 0.000 2.277 209 D HA 0.070 4.708 4.640 -0.003 0.000 0.249 209 D C -1.407 175.014 176.300 0.201 0.000 1.134 209 D CA -1.965 52.199 54.000 0.273 0.000 0.863 209 D CB 1.099 42.181 40.800 0.469 0.000 1.143 209 D HN 0.150 nan 8.370 nan 0.000 0.458 210 P HA -0.166 nan 4.420 nan 0.000 0.219 210 P C 1.375 178.677 177.300 0.004 0.000 1.150 210 P CA 0.805 63.951 63.100 0.076 0.000 0.814 210 P CB 0.050 31.793 31.700 0.072 0.000 0.787 211 Y N 1.566 121.712 120.300 -0.255 0.000 2.184 211 Y HA -0.111 4.437 4.550 -0.003 0.000 0.290 211 Y C 2.705 178.540 175.900 -0.109 0.000 1.129 211 Y CA 1.817 59.700 58.100 -0.363 0.000 1.144 211 Y CB -0.459 37.424 38.460 -0.961 0.000 0.995 211 Y HN -0.107 nan 8.280 nan 0.000 0.513 212 E N -0.532 119.777 120.200 0.181 0.000 2.077 212 E HA -0.240 4.109 4.350 -0.003 0.000 0.193 212 E C 2.357 178.947 176.600 -0.016 0.000 0.989 212 E CA 1.315 57.748 56.400 0.055 0.000 0.800 212 E CB -0.342 29.468 29.700 0.183 0.000 0.746 212 E HN 0.455 nan 8.360 nan 0.000 0.452 213 S N 0.106 115.824 115.700 0.030 0.000 2.400 213 S HA -0.183 4.285 4.470 -0.003 0.000 0.232 213 S C 1.716 176.311 174.600 -0.009 0.000 1.025 213 S CA 1.292 59.510 58.200 0.029 0.000 0.993 213 S CB -0.228 63.007 63.200 0.058 0.000 0.808 213 S HN 0.311 nan 8.310 nan 0.000 0.478 214 E N -0.463 119.695 120.200 -0.071 0.000 2.435 214 E HA 0.100 4.448 4.350 -0.003 0.000 0.195 214 E C 2.034 178.570 176.600 -0.107 0.000 1.029 214 E CA 0.207 56.552 56.400 -0.092 0.000 0.865 214 E CB 0.185 29.801 29.700 -0.139 0.000 0.833 214 E HN 0.494 nan 8.360 nan 0.000 0.510 215 R N -0.473 119.949 120.500 -0.130 0.000 2.310 215 R HA 0.098 4.436 4.340 -0.003 0.000 0.199 215 R C 0.402 176.680 176.300 -0.037 0.000 0.891 215 R CA 0.202 56.226 56.100 -0.126 0.000 1.060 215 R CB 1.334 31.480 30.300 -0.257 0.000 1.188 215 R HN -0.043 nan 8.270 nan 0.000 0.607 216 V N -1.945 117.966 119.914 -0.006 0.000 3.130 216 V HA 0.687 4.805 4.120 -0.003 0.000 0.310 216 V C -1.420 174.752 176.094 0.130 0.000 1.158 216 V CA -1.251 61.056 62.300 0.012 0.000 1.029 216 V CB 1.761 33.536 31.823 -0.080 0.000 1.057 216 V HN 0.220 nan 8.190 nan 0.000 0.436 217 Y N -0.107 120.217 120.300 0.040 0.000 2.597 217 Y HA 0.905 5.453 4.550 -0.003 0.000 0.340 217 Y C -1.199 174.762 175.900 0.103 0.000 1.097 217 Y CA -1.501 56.623 58.100 0.040 0.000 1.037 217 Y CB 1.550 40.017 38.460 0.012 0.000 1.305 217 Y HN 0.538 nan 8.280 nan 0.000 0.463 218 V N 2.210 122.240 119.914 0.193 0.000 2.472 218 V HA 0.923 5.041 4.120 -0.003 0.000 0.290 218 V C 0.012 176.242 176.094 0.226 0.000 1.037 218 V CA 0.165 62.550 62.300 0.142 0.000 0.908 218 V CB 0.601 32.466 31.823 0.070 0.000 0.985 218 V HN 1.178 nan 8.190 nan 0.000 0.454 219 A N 3.119 126.073 122.820 0.224 0.000 2.581 219 A HA 0.646 4.965 4.320 -0.003 0.000 0.290 219 A C -0.548 177.143 177.584 0.179 0.000 1.119 219 A CA -0.709 51.398 52.037 0.117 0.000 0.670 219 A CB 0.984 19.924 19.000 -0.099 0.000 1.280 219 A HN 0.784 nan 8.150 nan 0.000 0.425 220 E N 0.815 121.065 120.200 0.084 0.000 2.529 220 E HA 0.236 4.585 4.350 -0.003 0.000 0.259 220 E C 0.357 177.095 176.600 0.229 0.000 0.966 220 E CA 0.358 56.822 56.400 0.107 0.000 0.937 220 E CB 0.406 30.135 29.700 0.048 0.000 0.923 220 E HN 0.644 nan 8.360 nan 0.000 0.468 221 S N 3.568 119.387 115.700 0.199 0.000 2.579 221 S HA 0.058 4.526 4.470 -0.003 0.000 0.275 221 S C 1.247 175.947 174.600 0.167 0.000 1.345 221 S CA -0.522 57.797 58.200 0.198 0.000 1.031 221 S CB 0.500 63.707 63.200 0.012 0.000 0.892 221 S HN 0.626 nan 8.310 nan 0.000 0.529 222 L N 3.160 124.483 121.223 0.168 0.000 2.395 222 L HA 0.191 4.529 4.340 -0.003 0.000 0.218 222 L C 0.391 177.282 176.870 0.034 0.000 1.130 222 L CA 0.357 55.260 54.840 0.104 0.000 0.826 222 L CB -0.305 41.819 42.059 0.110 0.000 0.941 222 L HN 0.590 nan 8.230 nan 0.000 0.451 223 I N 0.135 120.702 120.570 -0.004 0.000 2.471 223 I HA -0.014 4.155 4.170 -0.003 0.000 0.286 223 I C 0.696 176.802 176.117 -0.018 0.000 1.079 223 I CA -0.024 61.260 61.300 -0.027 0.000 1.398 223 I CB 0.894 38.849 38.000 -0.075 0.000 1.403 223 I HN -0.017 nan 8.210 nan 0.000 0.530 224 S N 4.433 120.130 115.700 -0.004 0.000 2.563 224 S HA -0.049 4.419 4.470 -0.003 0.000 0.294 224 S C 0.870 175.461 174.600 -0.014 0.000 1.279 224 S CA -0.064 58.136 58.200 0.001 0.000 1.069 224 S CB 0.343 63.550 63.200 0.013 0.000 0.828 224 S HN 0.817 nan 8.310 nan 0.000 0.497 225 S N 0.788 116.480 115.700 -0.013 0.000 3.581 225 S HA -0.251 4.218 4.470 -0.003 0.000 0.354 225 S C 0.668 175.228 174.600 -0.068 0.000 1.059 225 S CA 0.618 58.804 58.200 -0.023 0.000 1.060 225 S CB -1.504 61.692 63.200 -0.006 0.000 0.908 225 S HN 1.064 nan 8.310 nan 0.000 0.475 226 A N -0.175 122.595 122.820 -0.084 0.000 2.535 226 A HA 0.644 4.962 4.320 -0.003 0.000 0.273 226 A C 1.529 179.046 177.584 -0.112 0.000 1.267 226 A CA 0.856 52.800 52.037 -0.156 0.000 0.940 226 A CB -0.471 18.424 19.000 -0.175 0.000 1.101 226 A HN 1.991 nan 8.150 nan 0.000 0.521 227 G N 0.322 109.087 108.800 -0.057 0.000 2.574 227 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.286 227 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.286 227 G C -0.096 174.805 174.900 0.003 0.000 1.212 227 G CA 0.367 45.454 45.100 -0.022 0.000 0.979 227 G HN 0.606 nan 8.290 nan 0.000 0.557 228 E N 0.465 120.672 120.200 0.013 0.000 2.318 228 E HA 0.534 4.883 4.350 -0.003 0.000 0.265 228 E C 0.603 177.213 176.600 0.016 0.000 1.069 228 E CA 0.032 56.459 56.400 0.044 0.000 0.893 228 E CB 1.255 30.982 29.700 0.046 0.000 1.076 228 E HN 0.878 nan 8.360 nan 0.000 0.414 229 G N 0.410 109.253 108.800 0.072 0.000 2.818 229 G HA2 0.534 4.492 3.960 -0.003 0.000 0.286 229 G HA3 0.534 4.492 3.960 -0.003 0.000 0.286 229 G C -1.762 173.068 174.900 -0.116 0.000 1.364 229 G CA -0.628 44.416 45.100 -0.092 0.000 0.938 229 G HN 0.287 nan 8.290 nan 0.000 0.490 230 L N -0.201 120.798 121.223 -0.373 0.000 2.322 230 L HA 0.832 5.170 4.340 -0.003 0.000 0.281 230 L C -1.533 174.962 176.870 -0.625 0.000 1.014 230 L CA -0.770 53.874 54.840 -0.325 0.000 0.815 230 L CB 1.071 42.979 42.059 -0.253 0.000 1.247 230 L HN 0.340 nan 8.230 nan 0.000 0.421 231 F N 1.630 121.269 119.950 -0.518 0.000 2.563 231 F HA 0.600 5.125 4.527 -0.003 0.000 0.316 231 F C 0.357 175.847 175.800 -0.516 0.000 1.076 231 F CA -0.668 56.972 58.000 -0.599 0.000 0.921 231 F CB 2.130 40.528 39.000 -1.004 0.000 1.209 231 F HN 0.507 nan 8.300 nan 0.000 0.462 232 S N 0.661 116.314 115.700 -0.079 0.000 2.584 232 S HA 0.365 4.833 4.470 -0.003 0.000 0.273 232 S C 0.318 175.022 174.600 0.173 0.000 1.311 232 S CA -0.775 57.427 58.200 0.003 0.000 1.034 232 S CB 1.558 64.757 63.200 -0.002 0.000 0.939 232 S HN 0.758 nan 8.310 nan 0.000 0.513 233 K N 0.154 120.663 120.400 0.182 0.000 2.353 233 K HA 0.234 4.552 4.320 -0.003 0.000 0.195 233 K C 0.071 176.722 176.600 0.085 0.000 1.031 233 K CA 0.208 56.617 56.287 0.204 0.000 1.079 233 K CB 0.468 33.054 32.500 0.143 0.000 0.857 233 K HN 0.703 nan 8.250 nan 0.000 0.535 234 V N -3.137 116.806 119.914 0.048 0.000 3.130 234 V HA 0.718 4.837 4.120 -0.003 0.000 0.310 234 V C -1.013 175.089 176.094 0.014 0.000 1.158 234 V CA -1.531 60.779 62.300 0.016 0.000 1.029 234 V CB 1.636 33.451 31.823 -0.014 0.000 1.057 234 V HN -0.076 nan 8.190 nan 0.000 0.436 235 A N 2.160 124.986 122.820 0.010 0.000 2.309 235 A HA 0.837 5.156 4.320 -0.003 0.000 0.290 235 A C -0.062 177.525 177.584 0.004 0.000 1.206 235 A CA 0.061 52.103 52.037 0.009 0.000 0.850 235 A CB 0.286 19.293 19.000 0.011 0.000 1.118 235 A HN 2.176 nan 8.150 nan 0.000 0.523 236 V N 0.434 120.350 119.914 0.004 0.000 3.160 236 V HA 0.987 5.105 4.120 -0.003 0.000 0.310 236 V C 0.493 176.594 176.094 0.012 0.000 1.181 236 V CA -0.213 62.092 62.300 0.008 0.000 1.047 236 V CB 1.181 33.007 31.823 0.004 0.000 1.068 236 V HN 1.138 nan 8.190 nan 0.000 0.441 237 G N 0.253 109.066 108.800 0.021 0.000 2.525 237 G HA2 0.693 4.651 3.960 -0.003 0.000 0.287 237 G HA3 0.693 4.651 3.960 -0.003 0.000 0.287 237 G C -2.815 172.100 174.900 0.024 0.000 1.350 237 G CA -1.559 43.554 45.100 0.022 0.000 1.039 237 G HN 0.718 nan 8.290 nan 0.000 0.513 238 P HA 0.155 nan 4.420 nan 0.000 0.274 238 P C -0.340 176.985 177.300 0.041 0.000 1.237 238 P CA -0.308 62.807 63.100 0.025 0.000 0.793 238 P CB 0.432 32.146 31.700 0.022 0.000 0.977 239 N N -2.345 116.382 118.700 0.045 0.000 2.741 239 N HA -0.116 4.622 4.740 -0.003 0.000 0.250 239 N C -0.755 174.811 175.510 0.093 0.000 1.115 239 N CA 1.070 54.161 53.050 0.068 0.000 0.724 239 N CB -2.321 36.208 38.487 0.069 0.000 1.090 239 N HN 0.396 nan 8.380 nan 0.000 0.558 240 T N 0.623 115.226 114.554 0.082 0.000 2.767 240 T HA 0.404 4.752 4.350 -0.003 0.000 0.288 240 T C 0.818 175.587 174.700 0.115 0.000 0.963 240 T CA -0.486 61.679 62.100 0.109 0.000 1.019 240 T CB 2.163 71.075 68.868 0.074 0.000 0.923 240 T HN -0.072 nan 8.240 nan 0.000 0.468 241 V N 5.680 125.707 119.914 0.188 0.000 2.521 241 V HA 0.082 4.201 4.120 -0.003 0.000 0.286 241 V C 0.863 177.034 176.094 0.127 0.000 1.034 241 V CA 0.172 62.562 62.300 0.150 0.000 1.045 241 V CB 0.670 32.616 31.823 0.205 0.000 0.974 241 V HN 0.888 nan 8.190 nan 0.000 0.480 242 M N 2.574 122.149 119.600 -0.043 0.000 2.638 242 M HA 0.242 4.720 4.480 -0.003 0.000 0.256 242 M C 0.669 176.822 176.300 -0.245 0.000 1.282 242 M CA 0.647 55.880 55.300 -0.112 0.000 1.155 242 M CB 0.636 33.174 32.600 -0.103 0.000 1.345 242 M HN 0.652 nan 8.290 nan 0.000 0.523 243 S N -0.641 114.827 115.700 -0.386 0.000 2.570 243 S HA 0.709 5.177 4.470 -0.003 0.000 0.270 243 S C -1.852 172.372 174.600 -0.628 0.000 1.149 243 S CA -0.611 57.319 58.200 -0.449 0.000 0.837 243 S CB 1.217 64.301 63.200 -0.192 0.000 1.124 243 S HN 0.095 nan 8.310 nan 0.000 0.465 244 F N 2.129 122.091 119.950 0.020 0.000 2.469 244 F HA 0.445 4.971 4.527 -0.003 0.000 0.332 244 F C -0.468 175.319 175.800 -0.022 0.000 1.103 244 F CA -0.682 57.306 58.000 -0.020 0.000 0.979 244 F CB 1.355 40.334 39.000 -0.034 0.000 1.137 244 F HN 0.625 nan 8.300 nan 0.000 0.463 245 Y N 3.401 123.753 120.300 0.087 0.000 2.944 245 Y HA 0.274 4.822 4.550 -0.003 0.000 0.335 245 Y C -0.177 175.649 175.900 -0.123 0.000 1.075 245 Y CA -0.855 57.243 58.100 -0.004 0.000 1.240 245 Y CB -0.016 38.421 38.460 -0.038 0.000 1.167 245 Y HN 0.641 nan 8.280 nan 0.000 0.555 246 N N 2.135 120.761 118.700 -0.124 0.000 2.495 246 N HA 0.749 5.487 4.740 -0.003 0.000 0.280 246 N C -0.332 175.048 175.510 -0.216 0.000 1.168 246 N CA 0.349 53.204 53.050 -0.325 0.000 0.978 246 N CB 1.556 39.466 38.487 -0.962 0.000 1.191 246 N HN 0.693 nan 8.380 nan 0.000 0.497 247 G N -0.723 107.937 108.800 -0.234 0.000 2.349 247 G HA2 0.336 4.294 3.960 -0.003 0.000 0.294 247 G HA3 0.336 4.294 3.960 -0.003 0.000 0.294 247 G C -1.044 173.718 174.900 -0.230 0.000 1.380 247 G CA -0.285 44.650 45.100 -0.275 0.000 0.811 247 G HN 0.756 nan 8.290 nan 0.000 0.519 248 V N -1.606 118.169 119.914 -0.232 0.000 3.096 248 V HA 0.703 4.821 4.120 -0.003 0.000 0.306 248 V C 0.149 176.162 176.094 -0.136 0.000 1.088 248 V CA -0.570 61.626 62.300 -0.174 0.000 1.129 248 V CB 0.759 32.492 31.823 -0.149 0.000 1.014 248 V HN 0.743 nan 8.190 nan 0.000 0.486 249 R N 4.123 124.555 120.500 -0.113 0.000 2.310 249 R HA 0.779 5.117 4.340 -0.003 0.000 0.324 249 R C -0.218 176.024 176.300 -0.097 0.000 0.955 249 R CA -0.354 55.684 56.100 -0.103 0.000 0.830 249 R CB 1.347 31.599 30.300 -0.080 0.000 1.154 249 R HN 0.930 nan 8.270 nan 0.000 0.458 250 I N -2.079 118.421 120.570 -0.118 0.000 3.239 250 I HA 0.619 4.787 4.170 -0.003 0.000 0.314 250 I C 0.052 176.088 176.117 -0.134 0.000 1.126 250 I CA -1.132 60.102 61.300 -0.109 0.000 0.973 250 I CB 2.301 40.236 38.000 -0.108 0.000 1.252 250 I HN 0.455 nan 8.210 nan 0.000 0.463 251 T N -2.160 112.333 114.554 -0.103 0.000 2.899 251 T HA 0.317 4.665 4.350 -0.003 0.000 0.284 251 T C 0.945 175.573 174.700 -0.121 0.000 1.004 251 T CA -0.274 61.777 62.100 -0.083 0.000 1.043 251 T CB 0.776 69.631 68.868 -0.022 0.000 1.013 251 T HN 0.628 nan 8.240 nan 0.000 0.518 252 H N 0.189 119.222 119.070 -0.061 0.000 2.422 252 H HA -0.116 4.438 4.556 -0.003 0.000 0.298 252 H C 2.210 177.491 175.328 -0.078 0.000 1.098 252 H CA 2.126 58.131 56.048 -0.071 0.000 1.315 252 H CB 0.109 29.836 29.762 -0.058 0.000 1.382 252 H HN 0.799 nan 8.280 nan 0.000 0.523 253 Q N 0.867 120.698 119.800 0.051 0.000 2.061 253 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 253 Q C 2.268 178.245 176.000 -0.039 0.000 0.984 253 Q CA 1.619 57.422 55.803 -0.000 0.000 0.846 253 Q CB 0.093 28.829 28.738 -0.003 0.000 0.902 253 Q HN 0.501 nan 8.270 nan 0.000 0.421 254 E N -0.839 119.330 120.200 -0.052 0.000 2.038 254 E HA -0.196 4.153 4.350 -0.003 0.000 0.195 254 E C 1.978 178.518 176.600 -0.100 0.000 1.000 254 E CA 1.605 57.963 56.400 -0.070 0.000 0.803 254 E CB 0.092 29.749 29.700 -0.072 0.000 0.750 254 E HN 0.260 nan 8.360 nan 0.000 0.448 255 V N 1.662 121.502 119.914 -0.123 0.000 2.261 255 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 255 V C 1.781 177.749 176.094 -0.210 0.000 1.047 255 V CA 2.141 64.338 62.300 -0.173 0.000 1.015 255 V CB -0.503 31.203 31.823 -0.194 0.000 0.642 255 V HN 0.259 nan 8.190 nan 0.000 0.446 256 D N 0.306 120.613 120.400 -0.155 0.000 2.263 256 D HA -0.097 4.542 4.640 -0.003 0.000 0.208 256 D C 2.231 178.435 176.300 -0.161 0.000 0.971 256 D CA 1.598 55.498 54.000 -0.167 0.000 0.867 256 D CB -0.140 40.612 40.800 -0.079 0.000 0.929 256 D HN 0.612 nan 8.370 nan 0.000 0.492 257 S N -0.364 115.261 115.700 -0.124 0.000 2.556 257 S HA 0.044 4.512 4.470 -0.003 0.000 0.216 257 S C 0.796 175.333 174.600 -0.104 0.000 0.970 257 S CA -0.625 57.517 58.200 -0.097 0.000 0.912 257 S CB 0.280 63.441 63.200 -0.065 0.000 0.790 257 S HN 0.226 nan 8.310 nan 0.000 0.504 258 R N 0.209 120.625 120.500 -0.140 0.000 2.875 258 R HA 0.512 4.850 4.340 -0.003 0.000 0.251 258 R C -0.938 175.268 176.300 -0.156 0.000 1.123 258 R CA -0.868 55.160 56.100 -0.121 0.000 1.064 258 R CB 0.175 30.414 30.300 -0.102 0.000 1.205 258 R HN 0.001 nan 8.270 nan 0.000 0.503 259 D N -0.055 120.293 120.400 -0.087 0.000 2.423 259 D HA -0.087 4.552 4.640 -0.003 0.000 0.238 259 D C 0.279 176.554 176.300 -0.042 0.000 1.142 259 D CA 0.150 54.126 54.000 -0.039 0.000 0.884 259 D CB 0.451 41.264 40.800 0.021 0.000 1.199 259 D HN 0.545 nan 8.370 nan 0.000 0.438 260 W N 2.269 123.548 121.300 -0.034 0.000 2.364 260 W HA -0.176 4.482 4.660 -0.003 0.000 0.281 260 W C 2.371 178.891 176.519 0.001 0.000 1.219 260 W CA 0.855 58.173 57.345 -0.044 0.000 1.220 260 W CB 0.024 29.441 29.460 -0.072 0.000 1.127 260 W HN 0.608 nan 8.180 nan 0.000 0.556 261 A N -0.541 122.422 122.820 0.238 0.000 2.070 261 A HA -0.132 4.186 4.320 -0.003 0.000 0.220 261 A C 1.742 179.402 177.584 0.126 0.000 1.159 261 A CA 1.140 53.282 52.037 0.174 0.000 0.656 261 A CB -0.645 18.427 19.000 0.119 0.000 0.800 261 A HN 0.362 nan 8.150 nan 0.000 0.453 262 L N -0.957 120.313 121.223 0.078 0.000 2.607 262 L HA 0.144 4.482 4.340 -0.003 0.000 0.228 262 L C 0.497 177.383 176.870 0.026 0.000 1.123 262 L CA -0.051 54.808 54.840 0.033 0.000 0.890 262 L CB 0.010 42.061 42.059 -0.014 0.000 1.103 262 L HN 0.200 nan 8.230 nan 0.000 0.468 263 N N 0.243 118.986 118.700 0.071 0.000 2.389 263 N HA 0.123 4.861 4.740 -0.003 0.000 0.260 263 N C 1.494 177.160 175.510 0.260 0.000 1.191 263 N CA 0.216 53.301 53.050 0.058 0.000 0.885 263 N CB 1.008 39.361 38.487 -0.224 0.000 1.162 263 N HN 0.137 nan 8.380 nan 0.000 0.512 264 G N 0.841 109.795 108.800 0.257 0.000 2.422 264 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.218 264 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.218 264 G C 1.212 176.259 174.900 0.246 0.000 1.140 264 G CA 0.542 45.829 45.100 0.312 0.000 0.775 264 G HN 0.244 nan 8.290 nan 0.000 0.545 265 N N 0.247 119.041 118.700 0.156 0.000 2.204 265 N HA 0.099 4.837 4.740 -0.003 0.000 0.219 265 N C 0.336 175.910 175.510 0.107 0.000 1.151 265 N CA 0.164 53.302 53.050 0.147 0.000 0.867 265 N CB 0.623 39.172 38.487 0.103 0.000 1.043 265 N HN 0.311 nan 8.380 nan 0.000 0.516 266 T N -0.190 114.388 114.554 0.041 0.000 2.870 266 T HA 0.412 4.760 4.350 -0.003 0.000 0.300 266 T C -0.021 174.595 174.700 -0.140 0.000 0.989 266 T CA -0.507 61.558 62.100 -0.058 0.000 1.139 266 T CB 1.299 70.116 68.868 -0.085 0.000 0.920 266 T HN -0.003 nan 8.240 nan 0.000 0.537 267 L N 2.520 123.571 121.223 -0.287 0.000 2.406 267 L HA 0.552 4.890 4.340 -0.003 0.000 0.272 267 L C -0.289 176.387 176.870 -0.322 0.000 0.980 267 L CA -0.476 54.093 54.840 -0.453 0.000 0.831 267 L CB 2.225 43.674 42.059 -1.017 0.000 1.253 267 L HN 0.791 nan 8.230 nan 0.000 0.406 268 S N 5.247 120.832 115.700 -0.191 0.000 2.516 268 S HA 0.230 4.698 4.470 -0.003 0.000 0.282 268 S C 0.944 175.486 174.600 -0.097 0.000 1.286 268 S CA -0.280 57.871 58.200 -0.082 0.000 1.066 268 S CB 0.688 63.961 63.200 0.122 0.000 0.884 268 S HN 0.765 nan 8.310 nan 0.000 0.491 269 L N 2.214 123.390 121.223 -0.078 0.000 2.262 269 L HA 0.165 4.503 4.340 -0.003 0.000 0.197 269 L C 0.207 177.089 176.870 0.019 0.000 1.073 269 L CA 1.140 55.950 54.840 -0.050 0.000 0.800 269 L CB 0.081 42.103 42.059 -0.060 0.000 0.987 269 L HN 0.791 nan 8.230 nan 0.000 0.470 270 D N -3.319 117.121 120.400 0.067 0.000 2.825 270 D HA 0.020 4.658 4.640 -0.003 0.000 0.327 270 D C 0.267 176.657 176.300 0.151 0.000 1.277 270 D CA -0.557 53.492 54.000 0.082 0.000 0.950 270 D CB 0.651 41.482 40.800 0.052 0.000 1.438 270 D HN -0.087 nan 8.370 nan 0.000 0.526 271 E N -0.896 119.347 120.200 0.072 0.000 2.268 271 E HA -0.132 4.217 4.350 -0.003 0.000 0.195 271 E C 0.723 177.377 176.600 0.090 0.000 0.995 271 E CA 1.250 57.660 56.400 0.017 0.000 0.836 271 E CB 0.152 29.841 29.700 -0.017 0.000 0.763 271 E HN 0.473 nan 8.360 nan 0.000 0.491 272 E N -1.075 119.197 120.200 0.121 0.000 2.473 272 E HA 0.108 4.457 4.350 -0.003 0.000 0.204 272 E C -0.490 176.169 176.600 0.100 0.000 0.994 272 E CA 0.247 56.714 56.400 0.112 0.000 0.945 272 E CB 1.337 31.068 29.700 0.051 0.000 0.990 272 E HN -0.063 nan 8.360 nan 0.000 0.493 273 T N 0.393 114.990 114.554 0.071 0.000 2.912 273 T HA 0.469 4.818 4.350 -0.003 0.000 0.299 273 T C -0.923 173.626 174.700 -0.250 0.000 1.052 273 T CA -0.646 61.404 62.100 -0.082 0.000 0.996 273 T CB 2.418 71.257 68.868 -0.049 0.000 1.070 273 T HN -0.242 nan 8.240 nan 0.000 0.465 274 V N 3.303 123.007 119.914 -0.351 0.000 2.495 274 V HA 0.523 4.641 4.120 -0.003 0.000 0.298 274 V C -0.248 175.707 176.094 -0.231 0.000 1.031 274 V CA -0.875 61.202 62.300 -0.371 0.000 0.871 274 V CB 1.741 33.287 31.823 -0.461 0.000 0.988 274 V HN 0.794 nan 8.190 nan 0.000 0.432 275 I N 3.888 124.331 120.570 -0.213 0.000 2.365 275 I HA 0.419 4.587 4.170 -0.003 0.000 0.291 275 I C -0.465 175.576 176.117 -0.126 0.000 1.004 275 I CA 0.158 61.361 61.300 -0.161 0.000 1.311 275 I CB 1.389 39.294 38.000 -0.158 0.000 1.401 275 I HN 0.608 nan 8.210 nan 0.000 0.491 276 D N 4.729 125.068 120.400 -0.103 0.000 2.601 276 D HA 0.463 5.101 4.640 -0.003 0.000 0.230 276 D C -1.185 175.043 176.300 -0.120 0.000 1.106 276 D CA -0.327 53.627 54.000 -0.077 0.000 0.873 276 D CB 2.540 43.286 40.800 -0.090 0.000 1.515 276 D HN 0.086 nan 8.370 nan 0.000 0.468 277 V N 4.223 124.063 119.914 -0.124 0.000 2.266 277 V HA 0.363 4.481 4.120 -0.003 0.000 0.266 277 V C -2.161 173.857 176.094 -0.127 0.000 1.036 277 V CA -1.278 60.866 62.300 -0.259 0.000 0.828 277 V CB 0.729 32.230 31.823 -0.538 0.000 1.081 277 V HN 0.445 nan 8.190 nan 0.000 0.449 278 P HA 0.230 nan 4.420 nan 0.000 0.274 278 P C 0.017 177.301 177.300 -0.028 0.000 1.246 278 P CA -0.382 62.710 63.100 -0.013 0.000 0.795 278 P CB 0.758 32.465 31.700 0.013 0.000 1.006 279 E N 1.697 121.866 120.200 -0.052 0.000 2.442 279 E HA 0.002 4.351 4.350 -0.003 0.000 0.262 279 E C -1.551 174.914 176.600 -0.224 0.000 1.004 279 E CA -0.697 55.659 56.400 -0.073 0.000 0.928 279 E CB -0.031 29.665 29.700 -0.007 0.000 0.937 279 E HN 0.351 nan 8.360 nan 0.000 0.446 280 P HA 0.100 nan 4.420 nan 0.000 0.266 280 P C 0.240 177.491 177.300 -0.082 0.000 1.381 280 P CA 0.204 63.226 63.100 -0.131 0.000 0.940 280 P CB -0.043 31.548 31.700 -0.182 0.000 1.435 281 Y N 1.136 121.441 120.300 0.008 0.000 2.616 281 Y HA -0.063 4.485 4.550 -0.003 0.000 0.296 281 Y C 1.871 177.727 175.900 -0.073 0.000 1.154 281 Y CA 0.554 58.626 58.100 -0.046 0.000 1.325 281 Y CB -1.032 37.245 38.460 -0.305 0.000 1.007 281 Y HN 0.178 nan 8.280 nan 0.000 0.542 282 N N -0.995 117.668 118.700 -0.063 0.000 2.521 282 N HA -0.088 4.650 4.740 -0.003 0.000 0.188 282 N C -0.268 175.131 175.510 -0.185 0.000 1.146 282 N CA 0.194 53.170 53.050 -0.124 0.000 0.893 282 N CB -0.148 38.207 38.487 -0.221 0.000 0.975 282 N HN 0.216 nan 8.380 nan 0.000 0.451 283 H N 0.004 119.169 119.070 0.159 0.000 2.476 283 H HA 0.170 4.724 4.556 -0.003 0.000 0.328 283 H C 0.825 176.257 175.328 0.173 0.000 1.073 283 H CA -0.769 55.359 56.048 0.133 0.000 1.229 283 H CB 2.331 32.136 29.762 0.072 0.000 1.432 283 H HN -0.114 nan 8.280 nan 0.000 0.477 284 V N 2.830 122.890 119.914 0.242 0.000 2.568 284 V HA -0.278 3.840 4.120 -0.003 0.000 0.253 284 V C 2.330 178.517 176.094 0.156 0.000 1.072 284 V CA 2.331 64.740 62.300 0.181 0.000 1.084 284 V CB -0.561 31.332 31.823 0.117 0.000 0.676 284 V HN 0.788 nan 8.190 nan 0.000 0.469 285 S N -0.659 115.135 115.700 0.156 0.000 2.447 285 S HA -0.143 4.325 4.470 -0.003 0.000 0.233 285 S C 1.828 176.506 174.600 0.131 0.000 1.006 285 S CA 0.869 59.137 58.200 0.112 0.000 0.957 285 S CB -0.165 63.081 63.200 0.076 0.000 0.773 285 S HN 0.516 nan 8.310 nan 0.000 0.507 286 K N -0.537 119.981 120.400 0.197 0.000 2.335 286 K HA 0.297 4.615 4.320 -0.003 0.000 0.195 286 K C -0.590 176.232 176.600 0.370 0.000 1.058 286 K CA 0.332 56.760 56.287 0.235 0.000 0.988 286 K CB 0.273 32.894 32.500 0.202 0.000 0.880 286 K HN 0.573 nan 8.250 nan 0.000 0.513 287 Y N 0.273 120.696 120.300 0.205 0.000 2.358 287 Y HA 0.155 4.704 4.550 -0.003 0.000 0.324 287 Y C -0.285 175.702 175.900 0.144 0.000 1.123 287 Y CA -1.459 56.743 58.100 0.170 0.000 1.067 287 Y CB 1.015 39.582 38.460 0.178 0.000 1.230 287 Y HN 0.126 nan 8.280 nan 0.000 0.429 288 C N 2.749 121.766 119.300 -0.471 0.000 3.486 288 C HA 0.697 5.156 4.460 -0.003 0.000 0.264 288 C C 1.713 176.455 174.990 -0.414 0.000 1.756 288 C CA 0.360 59.176 59.018 -0.337 0.000 1.764 288 C CB -0.561 27.130 27.740 -0.081 0.000 3.238 288 C HN 0.940 nan 8.230 nan 0.000 0.524 289 A N 1.984 124.331 122.820 -0.787 0.000 1.972 289 A HA 0.299 4.617 4.320 -0.003 0.000 0.219 289 A C 1.223 178.795 177.584 -0.021 0.000 1.169 289 A CA 1.839 53.723 52.037 -0.255 0.000 0.635 289 A CB -0.464 18.500 19.000 -0.058 0.000 0.810 289 A HN 1.351 nan 8.150 nan 0.000 0.446 290 S N -2.877 112.687 115.700 -0.226 0.000 2.579 290 S HA 0.686 5.154 4.470 -0.003 0.000 0.272 290 S C -0.357 174.291 174.600 0.081 0.000 1.141 290 S CA -0.640 57.558 58.200 -0.003 0.000 0.843 290 S CB 1.266 64.359 63.200 -0.180 0.000 1.122 290 S HN 0.176 nan 8.310 nan 0.000 0.468 291 L N 1.115 122.347 121.223 0.015 0.000 3.135 291 L HA 0.381 4.720 4.340 -0.003 0.000 0.279 291 L C 2.147 178.819 176.870 -0.331 0.000 1.200 291 L CA 0.025 54.772 54.840 -0.156 0.000 1.016 291 L CB -0.022 41.964 42.059 -0.122 0.000 1.391 291 L HN 0.962 nan 8.230 nan 0.000 0.588 292 G N 0.725 109.395 108.800 -0.216 0.000 2.450 292 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.220 292 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.220 292 G C 1.360 175.970 174.900 -0.484 0.000 1.130 292 G CA 1.079 46.038 45.100 -0.235 0.000 0.760 292 G HN 0.626 nan 8.290 nan 0.000 0.557 293 H N -0.130 118.429 119.070 -0.852 0.000 2.567 293 H HA 0.180 4.735 4.556 -0.003 0.000 0.276 293 H C 1.391 176.606 175.328 -0.188 0.000 1.016 293 H CA 0.926 56.567 56.048 -0.678 0.000 1.186 293 H CB 0.054 29.456 29.762 -0.600 0.000 1.351 293 H HN 0.202 nan 8.280 nan 0.000 0.605 294 K N 0.932 120.990 120.400 -0.571 0.000 2.393 294 K HA 0.267 4.585 4.320 -0.003 0.000 0.193 294 K C 0.689 177.202 176.600 -0.145 0.000 1.026 294 K CA 0.348 56.441 56.287 -0.325 0.000 1.064 294 K CB 0.523 32.806 32.500 -0.362 0.000 0.833 294 K HN 0.301 nan 8.250 nan 0.000 0.521 295 A N 2.385 125.159 122.820 -0.077 0.000 2.454 295 A HA 0.176 4.494 4.320 -0.003 0.000 0.260 295 A C 0.177 177.833 177.584 0.120 0.000 1.106 295 A CA -0.334 51.687 52.037 -0.028 0.000 0.780 295 A CB 0.064 19.073 19.000 0.015 0.000 1.044 295 A HN 0.111 nan 8.150 nan 0.000 0.498 296 N N 0.462 119.156 118.700 -0.010 0.000 2.381 296 N HA 0.205 4.943 4.740 -0.003 0.000 0.254 296 N C -0.140 175.300 175.510 -0.117 0.000 1.264 296 N CA -0.047 52.997 53.050 -0.010 0.000 0.942 296 N CB 0.413 38.806 38.487 -0.156 0.000 1.190 296 N HN 0.853 nan 8.380 nan 0.000 0.495 297 H N -1.014 117.733 119.070 -0.539 0.000 2.511 297 H HA 0.449 5.003 4.556 -0.003 0.000 0.346 297 H C -0.673 174.363 175.328 -0.487 0.000 1.128 297 H CA 0.061 55.633 56.048 -0.793 0.000 1.342 297 H CB 0.659 29.728 29.762 -1.154 0.000 1.470 297 H HN 0.279 nan 8.280 nan 0.000 0.546 298 S N 3.530 118.387 115.700 -1.405 0.000 2.541 298 S HA 0.237 4.705 4.470 -0.003 0.000 0.271 298 S C -0.231 173.599 174.600 -1.284 0.000 1.133 298 S CA -0.748 56.797 58.200 -1.091 0.000 0.876 298 S CB 0.478 63.368 63.200 -0.515 0.000 1.105 298 S HN 0.651 nan 8.310 nan 0.000 0.470 299 F N 1.797 121.294 119.950 -0.755 0.000 2.789 299 F HA 0.132 4.657 4.527 -0.003 0.000 0.300 299 F C 1.744 177.168 175.800 -0.626 0.000 1.132 299 F CA 0.436 57.955 58.000 -0.803 0.000 1.404 299 F CB 0.575 38.684 39.000 -1.485 0.000 1.114 299 F HN 0.648 nan 8.300 nan 0.000 0.584 300 T N -0.733 113.653 114.554 -0.280 0.000 3.444 300 T HA 0.315 4.663 4.350 -0.003 0.000 0.265 300 T C -2.489 172.111 174.700 -0.167 0.000 1.537 300 T CA -1.895 60.124 62.100 -0.135 0.000 1.530 300 T CB 0.197 69.055 68.868 -0.018 0.000 0.958 300 T HN -0.179 nan 8.240 nan 0.000 0.684 301 P HA 0.304 nan 4.420 nan 0.000 0.276 301 P C -0.139 177.075 177.300 -0.143 0.000 1.244 301 P CA -0.447 62.523 63.100 -0.216 0.000 0.801 301 P CB 1.035 32.584 31.700 -0.251 0.000 1.006 302 N N -0.377 118.238 118.700 -0.142 0.000 2.236 302 N HA 0.099 4.837 4.740 -0.003 0.000 0.196 302 N C -0.159 175.292 175.510 -0.099 0.000 1.114 302 N CA -0.047 52.941 53.050 -0.102 0.000 0.859 302 N CB -0.398 38.034 38.487 -0.093 0.000 0.982 302 N HN 0.221 nan 8.380 nan 0.000 0.493 303 C N -0.316 118.905 119.300 -0.130 0.000 3.154 303 C HA 0.678 5.137 4.460 -0.003 0.000 0.312 303 C C -0.444 174.449 174.990 -0.161 0.000 1.349 303 C CA -1.147 57.796 59.018 -0.125 0.000 1.518 303 C CB 1.292 28.948 27.740 -0.139 0.000 1.934 303 C HN 0.371 nan 8.230 nan 0.000 0.462 304 I N -0.316 120.171 120.570 -0.138 0.000 2.969 304 I HA 0.497 4.666 4.170 -0.003 0.000 0.307 304 I C -1.402 174.639 176.117 -0.127 0.000 1.149 304 I CA -0.676 60.530 61.300 -0.156 0.000 1.008 304 I CB 1.751 39.726 38.000 -0.041 0.000 1.232 304 I HN 0.722 nan 8.210 nan 0.000 0.435 305 Y N 3.455 123.783 120.300 0.046 0.000 2.309 305 Y HA 0.379 4.927 4.550 -0.003 0.000 0.327 305 Y C -0.127 175.812 175.900 0.064 0.000 1.172 305 Y CA -0.106 58.023 58.100 0.048 0.000 1.280 305 Y CB 0.875 39.334 38.460 -0.002 0.000 1.234 305 Y HN 0.445 nan 8.280 nan 0.000 0.512 306 D N 1.209 121.769 120.400 0.267 0.000 2.570 306 D HA 0.339 4.977 4.640 -0.003 0.000 0.244 306 D C -0.826 175.619 176.300 0.242 0.000 1.178 306 D CA -0.687 53.444 54.000 0.218 0.000 0.881 306 D CB 1.465 42.390 40.800 0.208 0.000 1.453 306 D HN 0.238 nan 8.370 nan 0.000 0.447 307 M N 1.293 121.019 119.600 0.209 0.000 2.248 307 M HA 0.290 4.768 4.480 -0.003 0.000 0.337 307 M C -0.409 176.086 176.300 0.326 0.000 1.121 307 M CA 0.128 55.552 55.300 0.207 0.000 1.155 307 M CB -0.211 32.470 32.600 0.135 0.000 1.514 307 M HN 0.396 nan 8.290 nan 0.000 0.452 308 F N 0.693 120.725 119.950 0.136 0.000 2.615 308 F HA 0.478 5.003 4.527 -0.003 0.000 0.312 308 F C -1.279 174.558 175.800 0.062 0.000 1.119 308 F CA -0.848 57.246 58.000 0.157 0.000 0.979 308 F CB 1.365 40.545 39.000 0.301 0.000 1.266 308 F HN 0.188 nan 8.300 nan 0.000 0.444 309 V N 5.875 125.433 119.914 -0.594 0.000 2.311 309 V HA 0.284 4.403 4.120 -0.003 0.000 0.275 309 V C -0.368 175.406 176.094 -0.533 0.000 1.022 309 V CA -0.506 61.496 62.300 -0.497 0.000 0.830 309 V CB 0.781 32.112 31.823 -0.821 0.000 1.012 309 V HN 0.665 nan 8.190 nan 0.000 0.452 310 H N 8.177 127.127 119.070 -0.200 0.000 2.463 310 H HA 0.387 4.942 4.556 -0.002 0.000 0.332 310 H C -1.802 173.279 175.328 -0.411 0.000 1.127 310 H CA -2.007 53.883 56.048 -0.263 0.000 1.238 310 H CB 2.926 32.661 29.762 -0.045 0.000 1.478 310 H HN 0.312 nan 8.280 nan 0.000 0.499 311 P HA -0.075 nan 4.420 nan 0.000 0.223 311 P C 1.267 178.498 177.300 -0.114 0.000 1.151 311 P CA 0.891 63.727 63.100 -0.442 0.000 0.787 311 P CB 0.698 31.976 31.700 -0.703 0.000 0.788 312 R N -0.736 119.690 120.500 -0.122 0.000 2.103 312 R HA 0.128 4.467 4.340 -0.003 0.000 0.212 312 R C 2.010 178.046 176.300 -0.439 0.000 1.107 312 R CA 0.566 56.461 56.100 -0.342 0.000 1.025 312 R CB -0.390 29.529 30.300 -0.635 0.000 0.929 312 R HN 0.054 nan 8.270 nan 0.000 0.456 313 F N 0.822 120.709 119.950 -0.104 0.000 2.743 313 F HA 0.308 4.833 4.527 -0.003 0.000 0.297 313 F C 1.480 177.197 175.800 -0.139 0.000 1.131 313 F CA 0.249 58.109 58.000 -0.234 0.000 1.426 313 F CB 0.492 39.301 39.000 -0.318 0.000 1.116 313 F HN 0.407 nan 8.300 nan 0.000 0.583 314 G N 0.730 109.636 108.800 0.176 0.000 2.553 314 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.242 314 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.242 314 G C -2.863 172.129 174.900 0.153 0.000 1.277 314 G CA -1.047 44.205 45.100 0.253 0.000 0.910 314 G HN 0.002 nan 8.290 nan 0.000 0.576 315 P HA 0.522 nan 4.420 nan 0.000 0.281 315 P C 0.263 177.618 177.300 0.093 0.000 1.286 315 P CA 0.282 63.429 63.100 0.078 0.000 0.772 315 P CB 0.192 31.925 31.700 0.055 0.000 0.862 316 I N -0.566 120.090 120.570 0.144 0.000 3.600 316 I HA 0.642 4.810 4.170 -0.003 0.000 0.302 316 I C -0.798 175.425 176.117 0.177 0.000 1.175 316 I CA -1.393 59.985 61.300 0.129 0.000 1.059 316 I CB 1.624 39.703 38.000 0.133 0.000 1.359 316 I HN -0.080 nan 8.210 nan 0.000 0.468 317 K N 0.303 120.802 120.400 0.165 0.000 2.350 317 K HA 0.696 5.014 4.320 -0.003 0.000 0.241 317 K C -1.202 175.585 176.600 0.312 0.000 0.994 317 K CA -0.607 55.798 56.287 0.197 0.000 0.839 317 K CB 2.405 34.913 32.500 0.012 0.000 1.244 317 K HN 0.933 nan 8.250 nan 0.000 0.443 318 C N -1.173 118.319 119.300 0.320 0.000 3.108 318 C HA 0.704 5.162 4.460 -0.003 0.000 0.321 318 C C -0.324 174.806 174.990 0.234 0.000 1.357 318 C CA -1.104 58.053 59.018 0.231 0.000 1.562 318 C CB 0.105 27.910 27.740 0.108 0.000 2.003 318 C HN 0.735 nan 8.230 nan 0.000 0.460 319 I N 1.898 122.530 120.570 0.103 0.000 2.339 319 I HA 0.525 4.694 4.170 -0.003 0.000 0.290 319 I C 0.180 176.306 176.117 0.016 0.000 0.994 319 I CA -0.111 61.238 61.300 0.082 0.000 1.191 319 I CB 0.973 38.996 38.000 0.038 0.000 1.343 319 I HN 0.727 nan 8.210 nan 0.000 0.458 320 R N 4.485 125.005 120.500 0.033 0.000 2.599 320 R HA 0.437 4.776 4.340 -0.003 0.000 0.295 320 R C -0.394 175.910 176.300 0.006 0.000 0.963 320 R CA -0.502 55.624 56.100 0.043 0.000 0.883 320 R CB 1.818 32.175 30.300 0.096 0.000 1.171 320 R HN 0.760 nan 8.270 nan 0.000 0.450 321 T N 1.274 115.831 114.554 0.005 0.000 2.926 321 T HA 0.132 4.480 4.350 -0.003 0.000 0.307 321 T C 1.345 176.043 174.700 -0.002 0.000 1.059 321 T CA -0.473 61.619 62.100 -0.013 0.000 1.122 321 T CB 0.740 69.602 68.868 -0.009 0.000 0.972 321 T HN 0.593 nan 8.240 nan 0.000 0.545 322 L N 1.211 122.423 121.223 -0.018 0.000 2.375 322 L HA 0.254 4.593 4.340 -0.003 0.000 0.215 322 L C 1.505 178.374 176.870 -0.002 0.000 1.108 322 L CA 0.359 55.193 54.840 -0.009 0.000 0.830 322 L CB -0.213 41.833 42.059 -0.023 0.000 0.959 322 L HN 0.791 nan 8.230 nan 0.000 0.457 323 R N -1.255 119.241 120.500 -0.007 0.000 2.762 323 R HA 0.628 4.966 4.340 -0.003 0.000 0.271 323 R C -0.978 175.321 176.300 -0.003 0.000 1.038 323 R CA -0.585 55.514 56.100 -0.002 0.000 0.906 323 R CB 0.991 31.288 30.300 -0.005 0.000 1.259 323 R HN -0.196 nan 8.270 nan 0.000 0.457 324 A N 1.038 123.859 122.820 0.002 0.000 2.531 324 A HA 0.428 4.747 4.320 -0.003 0.000 0.236 324 A C -0.139 177.442 177.584 -0.005 0.000 1.062 324 A CA -0.078 51.961 52.037 0.002 0.000 0.760 324 A CB 0.291 19.294 19.000 0.006 0.000 0.995 324 A HN 0.376 nan 8.150 nan 0.000 0.501 325 V N 2.751 122.662 119.914 -0.006 0.000 2.823 325 V HA 0.403 4.521 4.120 -0.003 0.000 0.312 325 V C -0.134 175.960 176.094 0.001 0.000 1.072 325 V CA -0.802 61.492 62.300 -0.010 0.000 0.937 325 V CB 1.946 33.754 31.823 -0.025 0.000 1.013 325 V HN 0.999 nan 8.190 nan 0.000 0.430 326 E N 1.422 121.627 120.200 0.009 0.000 2.254 326 E HA 0.640 4.988 4.350 -0.003 0.000 0.261 326 E C 0.051 176.674 176.600 0.037 0.000 1.051 326 E CA -0.552 55.860 56.400 0.020 0.000 0.902 326 E CB 1.842 31.556 29.700 0.022 0.000 1.168 326 E HN 0.825 nan 8.360 nan 0.000 0.423 327 A N 1.495 124.341 122.820 0.044 0.000 2.540 327 A HA 0.051 4.369 4.320 -0.003 0.000 0.239 327 A C 0.212 177.858 177.584 0.105 0.000 1.061 327 A CA 0.400 52.480 52.037 0.072 0.000 0.758 327 A CB -0.122 18.911 19.000 0.054 0.000 0.991 327 A HN 0.728 nan 8.150 nan 0.000 0.502 328 D N -0.588 119.921 120.400 0.181 0.000 3.077 328 D HA -0.151 4.488 4.640 -0.003 0.000 0.212 328 D C 0.228 176.678 176.300 0.251 0.000 1.125 328 D CA 1.661 55.806 54.000 0.242 0.000 0.970 328 D CB -1.166 39.729 40.800 0.158 0.000 1.110 328 D HN 0.944 nan 8.370 nan 0.000 0.419 329 E N 1.155 121.454 120.200 0.166 0.000 2.313 329 E HA 0.213 4.562 4.350 -0.003 0.000 0.276 329 E C 0.019 176.645 176.600 0.043 0.000 1.031 329 E CA -0.358 56.105 56.400 0.106 0.000 0.857 329 E CB 0.870 30.585 29.700 0.025 0.000 1.040 329 E HN 0.140 nan 8.360 nan 0.000 0.408 330 E N 4.167 124.312 120.200 -0.092 0.000 2.360 330 E HA 0.109 4.458 4.350 -0.003 0.000 0.269 330 E C -0.804 175.549 176.600 -0.411 0.000 1.022 330 E CA -0.347 55.681 56.400 -0.620 0.000 0.887 330 E CB 0.609 29.882 29.700 -0.712 0.000 0.990 330 E HN 0.464 nan 8.360 nan 0.000 0.426 331 L N 4.567 125.512 121.223 -0.463 0.000 2.276 331 L HA 0.377 4.715 4.340 -0.003 0.000 0.286 331 L C 0.204 176.898 176.870 -0.292 0.000 1.061 331 L CA -0.512 54.149 54.840 -0.298 0.000 0.807 331 L CB 1.200 43.113 42.059 -0.243 0.000 1.177 331 L HN 0.650 nan 8.230 nan 0.000 0.429 332 T N 0.118 114.526 114.554 -0.243 0.000 2.906 332 T HA 0.806 5.154 4.350 -0.003 0.000 0.295 332 T C -0.606 173.948 174.700 -0.243 0.000 1.075 332 T CA -0.757 61.195 62.100 -0.246 0.000 1.005 332 T CB 2.298 70.993 68.868 -0.288 0.000 1.136 332 T HN 0.190 nan 8.240 nan 0.000 0.498 333 V N 0.643 120.411 119.914 -0.244 0.000 2.925 333 V HA 0.788 4.906 4.120 -0.003 0.000 0.311 333 V C 0.158 176.110 176.094 -0.236 0.000 1.104 333 V CA -1.293 60.835 62.300 -0.287 0.000 0.954 333 V CB 1.993 33.507 31.823 -0.514 0.000 1.022 333 V HN 1.359 nan 8.190 nan 0.000 0.427 334 A N 2.171 124.871 122.820 -0.200 0.000 2.396 334 A HA 0.471 4.789 4.320 -0.003 0.000 0.279 334 A C 0.369 178.103 177.584 0.251 0.000 1.165 334 A CA -0.046 51.956 52.037 -0.057 0.000 0.824 334 A CB -0.161 18.821 19.000 -0.029 0.000 1.100 334 A HN 0.778 nan 8.150 nan 0.000 0.516 335 Y N 2.236 122.682 120.300 0.243 0.000 2.352 335 Y HA 0.052 4.600 4.550 -0.003 0.000 0.292 335 Y C 2.102 177.828 175.900 -0.289 0.000 1.136 335 Y CA 0.705 58.744 58.100 -0.101 0.000 1.227 335 Y CB -0.692 37.461 38.460 -0.510 0.000 0.991 335 Y HN 1.099 nan 8.280 nan 0.000 0.545 336 G N -0.782 108.029 108.800 0.019 0.000 2.198 336 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.257 336 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.257 336 G C -0.196 174.716 174.900 0.021 0.000 1.042 336 G CA -0.177 44.946 45.100 0.039 0.000 0.791 336 G HN 0.438 nan 8.290 nan 0.000 0.502 337 Y N -0.088 120.262 120.300 0.083 0.000 2.379 337 Y HA 0.296 4.845 4.550 -0.003 0.000 0.337 337 Y C 1.088 177.070 175.900 0.137 0.000 1.238 337 Y CA -0.557 57.545 58.100 0.002 0.000 1.405 337 Y CB 0.605 38.823 38.460 -0.403 0.000 1.310 337 Y HN 0.157 nan 8.280 nan 0.000 0.569 338 D N 1.721 122.307 120.400 0.309 0.000 2.358 338 D HA -0.013 4.625 4.640 -0.003 0.000 0.258 338 D C 0.495 176.998 176.300 0.338 0.000 1.223 338 D CA 0.480 54.616 54.000 0.226 0.000 0.886 338 D CB 0.279 41.177 40.800 0.164 0.000 1.120 338 D HN 0.614 nan 8.370 nan 0.000 0.482 339 H N 1.296 120.471 119.070 0.176 0.000 2.535 339 H HA 0.106 4.660 4.556 -0.003 0.000 0.273 339 H C 0.065 175.452 175.328 0.098 0.000 0.983 339 H CA 0.004 56.147 56.048 0.158 0.000 1.238 339 H CB 0.674 30.526 29.762 0.149 0.000 1.412 339 H HN 0.123 nan 8.280 nan 0.000 0.562 340 S N 1.279 117.102 115.700 0.205 0.000 2.488 340 S HA 0.167 4.636 4.470 -0.003 0.000 0.151 340 S C -2.669 171.988 174.600 0.095 0.000 1.401 340 S CA -1.000 57.274 58.200 0.124 0.000 1.221 340 S CB 1.300 64.561 63.200 0.103 0.000 1.407 340 S HN 0.071 nan 8.310 nan 0.000 0.406 341 P HA 0.104 nan 4.420 nan 0.000 0.266 341 P C -1.951 175.380 177.300 0.052 0.000 1.193 341 P CA -0.842 62.301 63.100 0.071 0.000 0.770 341 P CB 0.005 31.747 31.700 0.070 0.000 0.836 342 P HA -0.090 nan 4.420 nan 0.000 0.226 342 P C 0.999 178.314 177.300 0.025 0.000 1.146 342 P CA 1.409 64.527 63.100 0.030 0.000 0.773 342 P CB -0.028 31.686 31.700 0.023 0.000 0.772 343 G N -1.479 107.336 108.800 0.026 0.000 2.583 343 G HA2 0.212 4.170 3.960 -0.003 0.000 0.214 343 G HA3 0.212 4.170 3.960 -0.003 0.000 0.214 343 G C 0.091 175.005 174.900 0.024 0.000 2.072 343 G CA 0.151 45.264 45.100 0.021 0.000 0.745 343 G HN 0.015 nan 8.290 nan 0.000 0.762 344 K N -0.590 119.825 120.400 0.025 0.000 2.430 344 K HA 0.472 4.790 4.320 -0.003 0.000 0.268 344 K C -1.031 175.586 176.600 0.029 0.000 1.043 344 K CA 0.104 56.406 56.287 0.025 0.000 0.899 344 K CB 1.838 34.349 32.500 0.019 0.000 1.472 344 K HN 0.971 nan 8.250 nan 0.000 0.451 345 S N -0.226 115.490 115.700 0.027 0.000 3.393 345 S HA -0.111 4.358 4.470 -0.003 0.000 0.655 345 S C 0.536 175.159 174.600 0.038 0.000 0.634 345 S CA 0.793 59.010 58.200 0.028 0.000 1.428 345 S CB -1.559 61.659 63.200 0.030 0.000 0.998 345 S HN 0.956 nan 8.310 nan 0.000 0.915 346 G N 5.153 113.974 108.800 0.035 0.000 2.081 346 G HA2 0.220 4.178 3.960 -0.003 0.000 0.190 346 G HA3 0.220 4.178 3.960 -0.003 0.000 0.190 346 G C -2.172 172.767 174.900 0.066 0.000 1.552 346 G CA 0.165 45.294 45.100 0.048 0.000 1.019 346 G HN 0.738 nan 8.290 nan 0.000 0.394 347 P HA 0.127 nan 4.420 nan 0.000 0.256 347 P C -0.370 176.959 177.300 0.049 0.000 1.189 347 P CA 0.152 63.308 63.100 0.094 0.000 0.808 347 P CB 0.506 32.239 31.700 0.055 0.000 0.793 348 E N 2.936 123.195 120.200 0.098 0.000 1.791 348 E HA 0.423 4.772 4.350 -0.003 0.000 0.263 348 E C -0.049 176.559 176.600 0.013 0.000 1.213 348 E CA -0.006 56.479 56.400 0.142 0.000 0.991 348 E CB -0.284 29.536 29.700 0.200 0.000 1.068 348 E HN 0.427 nan 8.360 nan 0.000 0.417 349 A N 4.240 126.822 122.820 -0.398 0.000 2.612 349 A HA 0.629 4.947 4.320 -0.003 0.000 0.293 349 A C -2.781 173.950 177.584 -1.423 0.000 1.075 349 A CA -1.400 49.898 52.037 -1.231 0.000 0.680 349 A CB 1.320 19.833 19.000 -0.812 0.000 1.279 349 A HN 0.184 nan 8.150 nan 0.000 0.411 350 P HA 0.165 nan 4.420 nan 0.000 0.269 350 P C 0.511 177.372 177.300 -0.731 0.000 1.217 350 P CA 0.165 62.584 63.100 -1.135 0.000 0.783 350 P CB 0.732 31.866 31.700 -0.943 0.000 0.898 351 E N 2.261 122.235 120.200 -0.376 0.000 2.085 351 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 351 E C 1.720 178.241 176.600 -0.132 0.000 0.994 351 E CA 1.695 57.982 56.400 -0.188 0.000 0.801 351 E CB -0.838 28.835 29.700 -0.044 0.000 0.743 351 E HN 0.629 nan 8.360 nan 0.000 0.453 352 W N -0.106 121.188 121.300 -0.011 0.000 2.350 352 W HA -0.244 4.414 4.660 -0.003 0.000 0.289 352 W C 1.758 178.307 176.519 0.049 0.000 1.215 352 W CA 0.943 58.301 57.345 0.022 0.000 1.236 352 W CB -1.357 28.121 29.460 0.031 0.000 1.130 352 W HN 0.164 nan 8.180 nan 0.000 0.541 353 Y N 2.355 122.005 120.300 -1.083 0.000 2.184 353 Y HA -0.187 4.361 4.550 -0.003 0.000 0.290 353 Y C 2.974 178.679 175.900 -0.326 0.000 1.129 353 Y CA 2.825 60.337 58.100 -0.979 0.000 1.144 353 Y CB -0.755 36.901 38.460 -1.340 0.000 0.995 353 Y HN -0.034 nan 8.280 nan 0.000 0.513 354 Q N -0.821 118.878 119.800 -0.169 0.000 2.135 354 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 354 Q C 2.277 178.219 176.000 -0.096 0.000 0.981 354 Q CA 1.842 57.573 55.803 -0.120 0.000 0.856 354 Q CB -0.246 28.425 28.738 -0.112 0.000 0.902 354 Q HN 0.389 nan 8.270 nan 0.000 0.425 355 V N 0.819 120.706 119.914 -0.045 0.000 2.307 355 V HA -0.241 3.877 4.120 -0.003 0.000 0.245 355 V C 2.101 178.222 176.094 0.045 0.000 1.045 355 V CA 2.004 64.312 62.300 0.014 0.000 1.024 355 V CB -0.400 31.464 31.823 0.068 0.000 0.651 355 V HN 0.381 nan 8.190 nan 0.000 0.449 356 E N -0.268 119.991 120.200 0.098 0.000 2.150 356 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 356 E C 2.101 178.827 176.600 0.210 0.000 0.985 356 E CA 0.934 57.454 56.400 0.201 0.000 0.814 356 E CB -0.054 29.828 29.700 0.303 0.000 0.752 356 E HN 0.421 nan 8.360 nan 0.000 0.466 357 L N 1.499 122.737 121.223 0.025 0.000 2.017 357 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 357 L C 1.846 178.599 176.870 -0.195 0.000 1.073 357 L CA 1.925 56.573 54.840 -0.321 0.000 0.745 357 L CB -0.374 41.402 42.059 -0.471 0.000 0.894 357 L HN -0.034 nan 8.230 nan 0.000 0.432 358 K N -0.465 119.863 120.400 -0.120 0.000 2.063 358 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 358 K C 2.059 178.623 176.600 -0.060 0.000 1.048 358 K CA 1.418 57.650 56.287 -0.091 0.000 0.928 358 K CB -0.449 32.014 32.500 -0.061 0.000 0.713 358 K HN 0.497 nan 8.250 nan 0.000 0.442 359 A N 1.569 124.388 122.820 -0.001 0.000 1.845 359 A HA -0.197 4.121 4.320 -0.003 0.000 0.215 359 A C 2.048 179.655 177.584 0.037 0.000 1.195 359 A CA 1.455 53.511 52.037 0.032 0.000 0.616 359 A CB -0.885 18.166 19.000 0.085 0.000 0.832 359 A HN 0.377 nan 8.150 nan 0.000 0.443 360 F N 0.790 120.704 119.950 -0.060 0.000 2.120 360 F HA -0.160 4.365 4.527 -0.003 0.000 0.300 360 F C 1.478 177.188 175.800 -0.151 0.000 1.095 360 F CA 1.834 59.782 58.000 -0.087 0.000 1.249 360 F CB -0.560 38.343 39.000 -0.162 0.000 0.995 360 F HN 0.337 nan 8.300 nan 0.000 0.480 361 Q N 1.171 120.798 119.800 -0.289 0.000 2.736 361 Q HA 0.363 4.702 4.340 -0.003 0.000 0.234 361 Q C -0.509 175.321 176.000 -0.284 0.000 1.354 361 Q CA 0.474 56.056 55.803 -0.367 0.000 0.891 361 Q CB -0.802 27.803 28.738 -0.221 0.000 1.665 361 Q HN 0.510 nan 8.270 nan 0.000 0.563 362 A N 2.022 124.629 122.820 -0.354 0.000 2.819 362 A HA -0.072 4.247 4.320 -0.003 0.000 0.263 362 A C 0.359 177.847 177.584 -0.159 0.000 1.288 362 A CA 0.392 52.294 52.037 -0.224 0.000 0.712 362 A CB -1.524 17.382 19.000 -0.156 0.000 1.167 362 A HN 0.592 nan 8.150 nan 0.000 0.345 363 T N 0.067 114.520 114.554 -0.168 0.000 3.418 363 T HA 0.077 4.426 4.350 -0.003 0.000 0.282 363 T C 0.634 175.264 174.700 -0.118 0.000 0.863 363 T CA 0.630 62.673 62.100 -0.094 0.000 0.823 363 T CB -0.072 68.768 68.868 -0.046 0.000 1.239 363 T HN 0.819 nan 8.240 nan 0.000 0.766 364 Q N 1.121 120.784 119.800 -0.228 0.000 2.492 364 Q HA 0.249 4.587 4.340 -0.003 0.000 0.238 364 Q C -0.020 175.889 176.000 -0.152 0.000 1.045 364 Q CA 0.334 55.982 55.803 -0.258 0.000 0.934 364 Q CB 0.605 29.041 28.738 -0.503 0.000 1.276 364 Q HN 0.209 nan 8.270 nan 0.000 0.521 365 Q N 1.762 121.498 119.800 -0.106 0.000 2.823 365 Q HA 0.152 4.490 4.340 -0.003 0.000 0.370 365 Q C -1.124 174.837 176.000 -0.066 0.000 1.110 365 Q CA 0.134 55.897 55.803 -0.066 0.000 0.990 365 Q CB 0.268 28.986 28.738 -0.032 0.000 1.383 365 Q HN 0.219 nan 8.270 nan 0.000 0.430 366 K N 0.000 120.344 120.400 -0.093 0.000 2.780 366 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 366 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 366 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543