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 1s4p_1_A DATA FIRST_RESID 104 DATA SEQUENCE KTTMDYITPS FXXXXGKPKA CYVTLVRNKE LKGLLSSIKY VENKINKKFP DATA SEQUENCE YPWVFLNDEP FTEEFKEAVT KAVSSEVKFG ILPKEHWSYP EWINQTKAAE DATA SEQUENCE IRADAATKYI YGGSESYRHM CRYQSGFFWR HELLEEYDWY WRVEPDIKLY DATA SEQUENCE cDINYDVFKW MQENEKVYGF TVSIHEYEVT IPTLWQTSMD FIKKNPEYLD DATA SEQUENCE ENNLMSFLSN DNGKTYNLcH FWSNFEIANL NLWRSPAYRE YFDTLDHQGG DATA SEQUENCE FFYERWGDAP VHSIAAALFL PKDKIHYFSD IGYHHPPYDN cPLDKEVYNS DATA SEQUENCE NNcEcDQGND FTFQGYScGK EYYDAQGLVK PKNWKKFRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 104 K HA 0.000 nan 4.320 nan 0.000 0.191 104 K C 0.000 176.635 176.600 0.058 0.000 0.988 104 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 104 K CB 0.000 32.449 32.500 -0.086 0.000 1.064 105 T N -0.609 113.977 114.554 0.053 0.000 2.892 105 T HA 0.285 4.634 4.350 -0.001 0.000 0.280 105 T C 1.323 176.138 174.700 0.193 0.000 1.004 105 T CA -0.198 61.974 62.100 0.120 0.000 0.950 105 T CB 1.084 69.992 68.868 0.066 0.000 1.309 105 T HN 0.340 nan 8.240 nan 0.000 0.592 106 T N 1.223 115.858 114.554 0.136 0.000 2.635 106 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 106 T C 2.089 176.838 174.700 0.083 0.000 1.040 106 T CA 1.403 63.557 62.100 0.091 0.000 1.156 106 T CB -0.412 68.439 68.868 -0.029 0.000 0.863 106 T HN 0.371 nan 8.240 nan 0.000 0.430 107 M N 1.630 121.241 119.600 0.019 0.000 2.202 107 M HA -0.098 4.381 4.480 -0.001 0.000 0.262 107 M C 1.784 178.028 176.300 -0.095 0.000 1.063 107 M CA 1.157 56.429 55.300 -0.047 0.000 1.097 107 M CB -1.242 31.346 32.600 -0.020 0.000 1.382 107 M HN 0.208 nan 8.290 nan 0.000 0.413 108 D N -0.904 119.450 120.400 -0.078 0.000 2.221 108 D HA -0.184 4.455 4.640 -0.001 0.000 0.204 108 D C 1.693 177.810 176.300 -0.306 0.000 0.982 108 D CA 1.292 55.174 54.000 -0.197 0.000 0.857 108 D CB -0.231 40.421 40.800 -0.246 0.000 0.934 108 D HN 0.449 nan 8.370 nan 0.000 0.475 109 Y N -0.049 120.148 120.300 -0.171 0.000 2.544 109 Y HA 0.140 4.689 4.550 -0.001 0.000 0.286 109 Y C 2.234 177.964 175.900 -0.283 0.000 1.141 109 Y CA 0.228 58.211 58.100 -0.194 0.000 1.299 109 Y CB 0.170 38.522 38.460 -0.180 0.000 1.030 109 Y HN -0.029 nan 8.280 nan 0.000 0.543 110 I N -1.437 118.990 120.570 -0.239 0.000 3.039 110 I HA -0.127 4.043 4.170 -0.001 0.000 0.270 110 I C 2.350 178.002 176.117 -0.776 0.000 1.150 110 I CA 1.050 62.048 61.300 -0.503 0.000 1.448 110 I CB -0.525 37.162 38.000 -0.521 0.000 1.197 110 I HN 0.115 nan 8.210 nan 0.000 0.450 111 T N -0.238 113.954 114.554 -0.603 0.000 2.737 111 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 111 T C -0.438 174.094 174.700 -0.279 0.000 1.040 111 T CA 1.156 62.964 62.100 -0.486 0.000 1.142 111 T CB -1.973 66.796 68.868 -0.166 0.000 0.861 111 T HN 0.149 nan 8.240 nan 0.000 0.456 112 P HA -0.082 nan 4.420 nan 0.000 0.216 112 P C 1.974 179.227 177.300 -0.079 0.000 1.150 112 P CA 1.702 64.726 63.100 -0.125 0.000 0.837 112 P CB -0.320 31.301 31.700 -0.131 0.000 0.786 113 S N -2.615 112.987 115.700 -0.163 0.000 2.603 113 S HA -0.006 4.464 4.470 -0.001 0.000 0.229 113 S C 0.699 175.443 174.600 0.241 0.000 0.972 113 S CA 0.146 58.322 58.200 -0.040 0.000 0.935 113 S CB -1.007 62.065 63.200 -0.214 0.000 0.769 113 S HN -0.174 nan 8.310 nan 0.000 0.536 120 K N 1.156 121.611 120.400 0.091 0.000 2.382 120 K HA 0.363 4.682 4.320 -0.001 0.000 0.275 120 K C -1.697 175.005 176.600 0.170 0.000 1.009 120 K CA -0.969 55.393 56.287 0.125 0.000 0.970 120 K CB 0.613 33.170 32.500 0.095 0.000 0.934 120 K HN 0.310 nan 8.250 nan 0.000 0.479 121 P HA 0.050 nan 4.420 nan 0.000 0.271 121 P C -1.365 176.103 177.300 0.280 0.000 1.218 121 P CA -0.061 63.176 63.100 0.228 0.000 0.780 121 P CB 0.581 32.316 31.700 0.059 0.000 0.901 122 K N 1.652 122.250 120.400 0.329 0.000 2.278 122 K HA 0.514 4.833 4.320 -0.001 0.000 0.289 122 K C 0.081 176.870 176.600 0.314 0.000 1.080 122 K CA -0.089 56.408 56.287 0.350 0.000 0.934 122 K CB 0.206 32.888 32.500 0.304 0.000 1.093 122 K HN 0.535 nan 8.250 nan 0.000 0.459 123 A N 2.038 124.866 122.820 0.014 0.000 2.594 123 A HA 0.751 5.070 4.320 -0.001 0.000 0.291 123 A C -0.985 176.033 177.584 -0.943 0.000 1.105 123 A CA -0.825 50.802 52.037 -0.683 0.000 0.694 123 A CB 1.123 18.968 19.000 -1.925 0.000 1.291 123 A HN 0.883 nan 8.150 nan 0.000 0.410 124 C N -1.782 116.890 119.300 -1.046 0.000 3.318 124 C HA 0.884 5.343 4.460 -0.001 0.000 0.322 124 C C -1.392 173.275 174.990 -0.538 0.000 1.398 124 C CA -1.176 57.362 59.018 -0.799 0.000 1.339 124 C CB 0.080 27.257 27.740 -0.938 0.000 1.668 124 C HN 0.828 nan 8.230 nan 0.000 0.462 125 Y N 0.229 120.296 120.300 -0.389 0.000 2.352 125 Y HA 0.668 5.218 4.550 -0.001 0.000 0.326 125 Y C 0.462 176.104 175.900 -0.430 0.000 1.166 125 Y CA -0.468 57.263 58.100 -0.615 0.000 1.182 125 Y CB 1.451 38.902 38.460 -1.682 0.000 1.216 125 Y HN 0.753 nan 8.280 nan 0.000 0.474 126 V N 2.272 122.162 119.914 -0.040 0.000 2.577 126 V HA 0.626 4.745 4.120 -0.001 0.000 0.303 126 V C -1.096 175.079 176.094 0.136 0.000 1.042 126 V CA -0.191 62.164 62.300 0.091 0.000 0.872 126 V CB 1.976 33.932 31.823 0.221 0.000 0.998 126 V HN 0.839 nan 8.190 nan 0.000 0.423 127 T N 7.854 122.522 114.554 0.190 0.000 2.906 127 T HA 0.427 4.777 4.350 -0.001 0.000 0.302 127 T C -0.875 174.029 174.700 0.339 0.000 1.002 127 T CA -0.195 62.082 62.100 0.295 0.000 0.988 127 T CB 1.078 70.218 68.868 0.453 0.000 0.972 127 T HN 0.716 nan 8.240 nan 0.000 0.447 128 L N 5.708 127.099 121.223 0.280 0.000 2.276 128 L HA 0.877 5.217 4.340 -0.001 0.000 0.286 128 L C -0.618 176.413 176.870 0.268 0.000 1.061 128 L CA -0.066 54.927 54.840 0.256 0.000 0.807 128 L CB 0.820 43.026 42.059 0.245 0.000 1.177 128 L HN 0.482 nan 8.230 nan 0.000 0.429 129 V N 5.653 125.725 119.914 0.264 0.000 3.204 129 V HA 0.577 4.697 4.120 -0.001 0.000 0.298 129 V C -0.736 175.430 176.094 0.120 0.000 1.328 129 V CA -0.828 61.631 62.300 0.265 0.000 1.035 129 V CB 2.509 34.600 31.823 0.447 0.000 1.095 129 V HN 0.893 nan 8.190 nan 0.000 0.442 130 R N 2.664 123.222 120.500 0.098 0.000 2.532 130 R HA 0.471 4.811 4.340 -0.001 0.000 0.272 130 R C 0.927 177.228 176.300 0.002 0.000 1.032 130 R CA -0.574 55.514 56.100 -0.019 0.000 1.089 130 R CB 0.565 30.879 30.300 0.023 0.000 1.098 130 R HN 0.772 nan 8.270 nan 0.000 0.526 131 N N 1.479 120.112 118.700 -0.112 0.000 2.244 131 N HA -0.161 4.579 4.740 -0.001 0.000 0.183 131 N C 1.348 176.951 175.510 0.154 0.000 1.016 131 N CA 1.495 54.522 53.050 -0.039 0.000 0.866 131 N CB 0.003 38.443 38.487 -0.078 0.000 0.980 131 N HN 0.547 nan 8.380 nan 0.000 0.430 132 K N 1.506 121.961 120.400 0.092 0.000 2.551 132 K HA 0.041 4.360 4.320 -0.001 0.000 0.192 132 K C 0.991 177.666 176.600 0.125 0.000 1.027 132 K CA 0.609 56.955 56.287 0.098 0.000 1.059 132 K CB -0.461 32.076 32.500 0.063 0.000 0.831 132 K HN 0.420 nan 8.250 nan 0.000 0.508 133 E N -0.403 119.907 120.200 0.183 0.000 2.624 133 E HA 0.111 4.460 4.350 -0.001 0.000 0.210 133 E C 1.194 177.904 176.600 0.183 0.000 0.997 133 E CA -0.294 56.211 56.400 0.176 0.000 0.999 133 E CB 0.217 30.033 29.700 0.194 0.000 1.040 133 E HN 0.298 nan 8.360 nan 0.000 0.469 134 L N 1.684 123.020 121.223 0.189 0.000 2.013 134 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 134 L C 1.886 178.718 176.870 -0.063 0.000 1.073 134 L CA 2.067 56.916 54.840 0.015 0.000 0.753 134 L CB -0.138 41.902 42.059 -0.032 0.000 0.890 134 L HN -0.054 nan 8.230 nan 0.000 0.432 135 K N -0.800 119.590 120.400 -0.018 0.000 2.057 135 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 135 K C 1.992 178.589 176.600 -0.006 0.000 1.049 135 K CA 1.255 57.524 56.287 -0.029 0.000 0.931 135 K CB -0.734 31.760 32.500 -0.010 0.000 0.714 135 K HN 0.583 nan 8.250 nan 0.000 0.440 136 G N 1.386 110.207 108.800 0.035 0.000 2.422 136 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 136 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 136 G C 1.426 176.368 174.900 0.069 0.000 1.140 136 G CA 0.370 45.506 45.100 0.061 0.000 0.775 136 G HN 0.146 nan 8.290 nan 0.000 0.545 137 L N 0.350 121.606 121.223 0.055 0.000 2.109 137 L HA 0.205 4.544 4.340 -0.001 0.000 0.207 137 L C 2.614 179.454 176.870 -0.051 0.000 1.086 137 L CA 1.192 56.060 54.840 0.047 0.000 0.760 137 L CB -0.351 41.728 42.059 0.033 0.000 0.910 137 L HN 0.173 nan 8.230 nan 0.000 0.437 138 L N -1.237 119.912 121.223 -0.123 0.000 2.083 138 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 138 L C 2.702 179.521 176.870 -0.084 0.000 1.083 138 L CA 1.459 56.202 54.840 -0.162 0.000 0.752 138 L CB -0.758 41.194 42.059 -0.179 0.000 0.899 138 L HN 0.392 nan 8.230 nan 0.000 0.433 139 S N -0.612 115.073 115.700 -0.024 0.000 2.356 139 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 139 S C 2.214 176.895 174.600 0.134 0.000 1.032 139 S CA 1.829 60.041 58.200 0.020 0.000 1.005 139 S CB -0.084 63.159 63.200 0.071 0.000 0.867 139 S HN 0.398 nan 8.310 nan 0.000 0.449 140 S N 1.375 117.181 115.700 0.177 0.000 2.383 140 S HA -0.003 4.466 4.470 -0.001 0.000 0.229 140 S C 1.746 176.487 174.600 0.236 0.000 1.030 140 S CA 1.476 59.834 58.200 0.265 0.000 1.002 140 S CB -0.482 62.865 63.200 0.245 0.000 0.829 140 S HN 0.548 nan 8.310 nan 0.000 0.467 141 I N 1.107 121.736 120.570 0.098 0.000 2.286 141 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 141 I C 2.482 178.615 176.117 0.026 0.000 1.115 141 I CA 1.156 62.471 61.300 0.024 0.000 1.392 141 I CB -0.257 37.604 38.000 -0.231 0.000 1.065 141 I HN 0.211 nan 8.210 nan 0.000 0.418 142 K N 0.601 120.980 120.400 -0.036 0.000 2.097 142 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 142 K C 2.036 178.581 176.600 -0.091 0.000 1.049 142 K CA 1.717 57.936 56.287 -0.113 0.000 0.933 142 K CB -0.263 32.107 32.500 -0.216 0.000 0.717 142 K HN 0.164 nan 8.250 nan 0.000 0.442 143 Y N -0.369 119.928 120.300 -0.005 0.000 2.163 143 Y HA -0.165 4.384 4.550 -0.001 0.000 0.288 143 Y C 2.164 178.052 175.900 -0.019 0.000 1.136 143 Y CA 1.179 59.277 58.100 -0.003 0.000 1.147 143 Y CB -0.433 38.032 38.460 0.008 0.000 0.987 143 Y HN -0.165 nan 8.280 nan 0.000 0.509 144 V N -0.041 119.953 119.914 0.134 0.000 2.343 144 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 144 V C 2.253 178.307 176.094 -0.067 0.000 1.051 144 V CA 1.858 64.110 62.300 -0.080 0.000 1.036 144 V CB -0.438 31.221 31.823 -0.273 0.000 0.654 144 V HN 0.360 nan 8.190 nan 0.000 0.451 145 E N 0.651 120.851 120.200 -0.000 0.000 2.017 145 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 145 E C 2.116 178.710 176.600 -0.010 0.000 0.997 145 E CA 1.431 57.828 56.400 -0.005 0.000 0.804 145 E CB -0.516 29.178 29.700 -0.009 0.000 0.757 145 E HN 0.594 nan 8.360 nan 0.000 0.448 146 N N 0.728 119.423 118.700 -0.009 0.000 2.244 146 N HA -0.096 4.643 4.740 -0.001 0.000 0.183 146 N C 1.522 177.044 175.510 0.020 0.000 1.016 146 N CA 0.788 53.834 53.050 -0.006 0.000 0.866 146 N CB -0.029 38.444 38.487 -0.023 0.000 0.980 146 N HN 0.058 nan 8.380 nan 0.000 0.430 147 K N 0.201 120.631 120.400 0.050 0.000 2.262 147 K HA 0.196 4.515 4.320 -0.001 0.000 0.200 147 K C 1.639 178.272 176.600 0.056 0.000 1.049 147 K CA 0.265 56.593 56.287 0.068 0.000 0.979 147 K CB 0.784 33.352 32.500 0.114 0.000 0.773 147 K HN 0.270 nan 8.250 nan 0.000 0.474 148 I N -1.498 119.094 120.570 0.037 0.000 5.221 148 I HA -0.026 4.143 4.170 -0.001 0.000 0.332 148 I C 1.059 177.237 176.117 0.100 0.000 1.170 148 I CA 0.178 61.532 61.300 0.090 0.000 1.501 148 I CB 0.422 38.505 38.000 0.137 0.000 1.706 148 I HN -0.146 nan 8.210 nan 0.000 0.564 149 N N 1.758 120.491 118.700 0.056 0.000 2.223 149 N HA -0.165 4.574 4.740 -0.001 0.000 0.185 149 N C 1.606 177.157 175.510 0.069 0.000 1.016 149 N CA 1.439 54.560 53.050 0.119 0.000 0.863 149 N CB 0.123 38.630 38.487 0.032 0.000 0.983 149 N HN 0.174 nan 8.380 nan 0.000 0.429 150 K N 0.586 120.986 120.400 -0.001 0.000 2.097 150 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 150 K C 1.772 178.304 176.600 -0.115 0.000 1.050 150 K CA 1.027 57.291 56.287 -0.039 0.000 0.938 150 K CB -0.083 32.388 32.500 -0.050 0.000 0.718 150 K HN 0.346 nan 8.250 nan 0.000 0.442 151 K N -0.482 119.788 120.400 -0.216 0.000 2.044 151 K HA 0.002 4.321 4.320 -0.001 0.000 0.204 151 K C 0.253 176.405 176.600 -0.747 0.000 1.049 151 K CA 0.804 56.755 56.287 -0.560 0.000 0.945 151 K CB 0.115 32.127 32.500 -0.815 0.000 0.724 151 K HN -0.029 nan 8.250 nan 0.000 0.440 152 F N 1.973 121.981 119.950 0.096 0.000 2.550 152 F HA 0.259 4.786 4.527 -0.001 0.000 0.348 152 F C -2.405 173.504 175.800 0.182 0.000 1.219 152 F CA -3.224 54.858 58.000 0.137 0.000 1.203 152 F CB 0.754 39.881 39.000 0.212 0.000 1.436 152 F HN -0.152 nan 8.300 nan 0.000 0.541 153 P HA 0.017 nan 4.420 nan 0.000 0.264 153 P C -1.160 176.102 177.300 -0.064 0.000 1.193 153 P CA 0.493 63.661 63.100 0.113 0.000 0.763 153 P CB 0.770 32.489 31.700 0.031 0.000 0.810 154 Y N 3.452 123.884 120.300 0.220 0.000 2.504 154 Y HA 0.323 4.872 4.550 -0.001 0.000 0.344 154 Y C -1.947 174.034 175.900 0.135 0.000 1.023 154 Y CA -2.356 55.786 58.100 0.070 0.000 1.020 154 Y CB 2.357 40.729 38.460 -0.147 0.000 1.282 154 Y HN 0.312 nan 8.280 nan 0.000 0.454 155 P HA -0.102 nan 4.420 nan 0.000 0.267 155 P C -0.749 176.695 177.300 0.239 0.000 1.200 155 P CA 0.258 63.480 63.100 0.203 0.000 0.772 155 P CB 1.030 32.834 31.700 0.173 0.000 0.855 156 W N 4.036 125.389 121.300 0.089 0.000 2.471 156 W HA 0.359 5.019 4.660 -0.001 0.000 0.318 156 W C -1.667 174.703 176.519 -0.250 0.000 1.034 156 W CA -0.747 56.575 57.345 -0.039 0.000 1.224 156 W CB 1.513 30.917 29.460 -0.093 0.000 1.335 156 W HN 0.007 nan 8.180 nan 0.000 0.452 157 V N 7.657 127.659 119.914 0.147 0.000 2.370 157 V HA 0.327 4.447 4.120 -0.001 0.000 0.279 157 V C -0.535 175.525 176.094 -0.057 0.000 1.029 157 V CA -0.405 61.937 62.300 0.069 0.000 0.870 157 V CB 0.780 32.691 31.823 0.146 0.000 0.984 157 V HN 0.221 nan 8.190 nan 0.000 0.451 158 F N 5.600 125.663 119.950 0.189 0.000 2.426 158 F HA 0.649 5.176 4.527 -0.001 0.000 0.348 158 F C 0.044 176.127 175.800 0.472 0.000 1.124 158 F CA -0.498 57.680 58.000 0.297 0.000 1.008 158 F CB 1.294 40.376 39.000 0.136 0.000 1.139 158 F HN 0.192 nan 8.300 nan 0.000 0.452 159 L N 3.295 124.840 121.223 0.537 0.000 2.342 159 L HA 0.624 4.963 4.340 -0.001 0.000 0.271 159 L C -0.636 176.255 176.870 0.036 0.000 1.008 159 L CA -0.924 54.055 54.840 0.231 0.000 0.818 159 L CB 2.158 44.252 42.059 0.059 0.000 1.296 159 L HN 0.542 nan 8.230 nan 0.000 0.427 160 N N 0.230 118.689 118.700 -0.401 0.000 2.371 160 N HA 0.096 4.835 4.740 -0.001 0.000 0.280 160 N C -0.181 174.876 175.510 -0.755 0.000 1.084 160 N CA -0.477 52.135 53.050 -0.730 0.000 0.892 160 N CB 2.052 39.634 38.487 -1.509 0.000 1.653 160 N HN 0.699 nan 8.380 nan 0.000 0.480 161 D N 0.656 120.490 120.400 -0.944 0.000 2.312 161 D HA -0.054 4.585 4.640 -0.001 0.000 0.211 161 D C -0.453 175.406 176.300 -0.734 0.000 0.964 161 D CA 1.181 54.511 54.000 -1.117 0.000 0.877 161 D CB 0.670 40.224 40.800 -2.077 0.000 0.924 161 D HN 0.590 nan 8.370 nan 0.000 0.515 162 E N 0.776 120.593 120.200 -0.639 0.000 2.320 162 E HA 0.383 4.733 4.350 -0.001 0.000 0.264 162 E C -2.556 173.729 176.600 -0.525 0.000 0.923 162 E CA -2.431 53.684 56.400 -0.475 0.000 0.796 162 E CB 2.041 31.514 29.700 -0.379 0.000 1.262 162 E HN 0.003 nan 8.360 nan 0.000 0.428 163 P HA 0.052 nan 4.420 nan 0.000 0.271 163 P C -0.793 176.283 177.300 -0.374 0.000 1.216 163 P CA 0.041 62.938 63.100 -0.338 0.000 0.776 163 P CB 0.328 31.917 31.700 -0.185 0.000 0.881 164 F N 1.337 121.122 119.950 -0.275 0.000 2.471 164 F HA 0.127 4.654 4.527 -0.001 0.000 0.353 164 F C 1.843 177.484 175.800 -0.265 0.000 1.113 164 F CA 0.325 58.089 58.000 -0.393 0.000 1.262 164 F CB 0.046 38.761 39.000 -0.474 0.000 1.146 164 F HN 0.256 nan 8.300 nan 0.000 0.578 165 T N -0.737 113.826 114.554 0.015 0.000 2.849 165 T HA 0.203 4.552 4.350 -0.001 0.000 0.284 165 T C 0.988 175.678 174.700 -0.016 0.000 1.004 165 T CA -0.661 61.438 62.100 -0.003 0.000 1.021 165 T CB 1.129 70.006 68.868 0.016 0.000 1.013 165 T HN 0.513 nan 8.240 nan 0.000 0.527 166 E N 0.143 120.319 120.200 -0.040 0.000 2.077 166 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 166 E C 2.048 178.605 176.600 -0.073 0.000 0.989 166 E CA 1.436 57.795 56.400 -0.069 0.000 0.800 166 E CB -0.296 29.373 29.700 -0.052 0.000 0.746 166 E HN 0.918 nan 8.360 nan 0.000 0.452 167 E N -0.695 119.482 120.200 -0.039 0.000 2.058 167 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 167 E C 1.921 178.477 176.600 -0.073 0.000 0.997 167 E CA 1.152 57.523 56.400 -0.049 0.000 0.801 167 E CB -0.270 29.417 29.700 -0.021 0.000 0.746 167 E HN 0.302 nan 8.360 nan 0.000 0.450 168 F N 1.495 121.330 119.950 -0.191 0.000 2.075 168 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 168 F C 2.149 177.676 175.800 -0.454 0.000 1.113 168 F CA 1.751 59.588 58.000 -0.272 0.000 1.218 168 F CB -0.047 38.829 39.000 -0.206 0.000 0.984 168 F HN -0.110 nan 8.300 nan 0.000 0.472 169 K N -0.036 120.195 120.400 -0.282 0.000 2.026 169 K HA -0.242 4.077 4.320 -0.001 0.000 0.208 169 K C 2.155 178.556 176.600 -0.332 0.000 1.048 169 K CA 1.743 57.650 56.287 -0.635 0.000 0.929 169 K CB -0.442 31.606 32.500 -0.754 0.000 0.713 169 K HN 0.416 nan 8.250 nan 0.000 0.439 170 E N 0.733 120.799 120.200 -0.223 0.000 2.085 170 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 170 E C 1.890 178.379 176.600 -0.186 0.000 0.994 170 E CA 1.131 57.441 56.400 -0.152 0.000 0.801 170 E CB -0.020 29.613 29.700 -0.113 0.000 0.743 170 E HN 0.316 nan 8.360 nan 0.000 0.453 171 A N 0.311 122.976 122.820 -0.257 0.000 1.968 171 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 171 A C 2.317 179.681 177.584 -0.367 0.000 1.169 171 A CA 1.126 52.989 52.037 -0.291 0.000 0.638 171 A CB -0.288 18.519 19.000 -0.323 0.000 0.812 171 A HN 0.222 nan 8.150 nan 0.000 0.446 172 V N -0.605 119.014 119.914 -0.493 0.000 2.407 172 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 172 V C 2.679 178.593 176.094 -0.299 0.000 1.041 172 V CA 2.276 64.246 62.300 -0.549 0.000 1.040 172 V CB -1.086 30.223 31.823 -0.856 0.000 0.671 172 V HN 0.560 nan 8.190 nan 0.000 0.455 173 T N -0.316 114.165 114.554 -0.122 0.000 2.720 173 T HA -0.261 4.089 4.350 -0.001 0.000 0.268 173 T C 1.955 176.611 174.700 -0.073 0.000 1.037 173 T CA 1.910 63.992 62.100 -0.030 0.000 1.144 173 T CB -0.174 68.720 68.868 0.044 0.000 0.864 173 T HN 0.422 nan 8.240 nan 0.000 0.444 174 K N 0.816 121.152 120.400 -0.107 0.000 2.057 174 K HA 0.039 4.358 4.320 -0.001 0.000 0.206 174 K C 2.448 178.982 176.600 -0.111 0.000 1.050 174 K CA 1.092 57.321 56.287 -0.097 0.000 0.935 174 K CB -0.246 32.191 32.500 -0.105 0.000 0.715 174 K HN 0.277 nan 8.250 nan 0.000 0.439 175 A N 0.692 123.415 122.820 -0.162 0.000 1.969 175 A HA 0.029 4.349 4.320 -0.001 0.000 0.218 175 A C 0.754 178.260 177.584 -0.130 0.000 1.169 175 A CA 0.624 52.563 52.037 -0.164 0.000 0.635 175 A CB 0.002 18.864 19.000 -0.231 0.000 0.810 175 A HN 0.106 nan 8.150 nan 0.000 0.445 176 V N 1.175 121.015 119.914 -0.124 0.000 2.465 176 V HA 0.221 4.341 4.120 -0.001 0.000 0.279 176 V C 1.498 177.598 176.094 0.011 0.000 1.045 176 V CA 0.430 62.705 62.300 -0.041 0.000 0.938 176 V CB 1.392 33.203 31.823 -0.019 0.000 0.986 176 V HN 0.580 nan 8.190 nan 0.000 0.467 177 S N 2.364 118.089 115.700 0.042 0.000 2.446 177 S HA 0.001 4.471 4.470 -0.001 0.000 0.225 177 S C 0.994 175.634 174.600 0.066 0.000 1.016 177 S CA 0.356 58.579 58.200 0.038 0.000 0.943 177 S CB -0.036 63.180 63.200 0.027 0.000 0.786 177 S HN 0.822 nan 8.310 nan 0.000 0.508 178 S N 0.886 116.657 115.700 0.119 0.000 2.666 178 S HA 0.431 4.900 4.470 -0.001 0.000 0.279 178 S C -0.142 174.542 174.600 0.140 0.000 1.149 178 S CA -0.879 57.403 58.200 0.137 0.000 1.020 178 S CB 0.397 63.721 63.200 0.206 0.000 1.127 178 S HN 0.508 nan 8.310 nan 0.000 0.537 179 E N -0.038 120.247 120.200 0.141 0.000 2.398 179 E HA 0.381 4.730 4.350 -0.001 0.000 0.263 179 E C -0.581 176.114 176.600 0.158 0.000 1.046 179 E CA -0.798 55.678 56.400 0.128 0.000 0.908 179 E CB 0.664 30.437 29.700 0.122 0.000 0.963 179 E HN 0.590 nan 8.360 nan 0.000 0.431 180 V N 0.766 120.733 119.914 0.089 0.000 2.769 180 V HA 0.654 4.773 4.120 -0.001 0.000 0.312 180 V C -0.921 175.113 176.094 -0.100 0.000 1.061 180 V CA -0.935 61.375 62.300 0.016 0.000 0.931 180 V CB 1.805 33.557 31.823 -0.119 0.000 1.010 180 V HN 0.631 nan 8.190 nan 0.000 0.433 181 K N 3.215 123.523 120.400 -0.152 0.000 2.443 181 K HA 0.654 4.973 4.320 -0.001 0.000 0.252 181 K C -1.967 174.522 176.600 -0.185 0.000 0.933 181 K CA -0.308 55.929 56.287 -0.082 0.000 0.792 181 K CB 2.538 35.106 32.500 0.114 0.000 1.185 181 K HN 0.647 nan 8.250 nan 0.000 0.425 182 F N 0.449 120.563 119.950 0.272 0.000 2.458 182 F HA 0.568 5.094 4.527 -0.001 0.000 0.336 182 F C 0.759 176.747 175.800 0.314 0.000 1.114 182 F CA -0.556 57.639 58.000 0.324 0.000 0.987 182 F CB 2.270 41.417 39.000 0.245 0.000 1.130 182 F HN 0.579 nan 8.300 nan 0.000 0.458 183 G N 2.808 111.912 108.800 0.506 0.000 2.612 183 G HA2 0.651 4.610 3.960 -0.001 0.000 0.298 183 G HA3 0.651 4.610 3.960 -0.001 0.000 0.298 183 G C -1.941 173.064 174.900 0.175 0.000 1.336 183 G CA -0.716 44.578 45.100 0.324 0.000 0.953 183 G HN 0.695 nan 8.290 nan 0.000 0.482 184 I N 0.569 121.221 120.570 0.137 0.000 2.577 184 I HA 0.532 4.701 4.170 -0.001 0.000 0.305 184 I C -0.249 175.914 176.117 0.076 0.000 0.986 184 I CA -1.251 60.021 61.300 -0.047 0.000 1.189 184 I CB 1.436 39.368 38.000 -0.113 0.000 1.355 184 I HN 0.261 nan 8.210 nan 0.000 0.476 185 L N 7.156 128.307 121.223 -0.120 0.000 2.349 185 L HA 0.399 4.738 4.340 -0.001 0.000 0.275 185 L C -2.188 174.594 176.870 -0.147 0.000 1.115 185 L CA -1.740 53.055 54.840 -0.074 0.000 0.820 185 L CB 0.201 42.063 42.059 -0.328 0.000 1.135 185 L HN 0.409 nan 8.230 nan 0.000 0.445 186 P HA 0.084 nan 4.420 nan 0.000 0.271 186 P C 0.109 177.244 177.300 -0.274 0.000 1.216 186 P CA -0.223 62.682 63.100 -0.326 0.000 0.776 186 P CB 0.614 31.943 31.700 -0.618 0.000 0.881 187 K N 2.174 122.447 120.400 -0.212 0.000 2.281 187 K HA -0.165 4.154 4.320 -0.001 0.000 0.203 187 K C 1.424 177.936 176.600 -0.146 0.000 1.046 187 K CA 1.149 57.344 56.287 -0.153 0.000 0.938 187 K CB 0.043 32.465 32.500 -0.131 0.000 0.737 187 K HN 0.608 nan 8.250 nan 0.000 0.458 188 E N 0.165 120.239 120.200 -0.210 0.000 2.511 188 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 188 E C 0.478 176.946 176.600 -0.220 0.000 1.066 188 E CA 0.973 57.267 56.400 -0.176 0.000 0.871 188 E CB -0.254 29.362 29.700 -0.141 0.000 0.863 188 E HN 0.577 nan 8.360 nan 0.000 0.520 189 H N -1.233 117.586 119.070 -0.418 0.000 2.542 189 H HA 0.154 4.709 4.556 -0.001 0.000 0.283 189 H C -0.442 174.840 175.328 -0.077 0.000 1.059 189 H CA -0.400 55.238 56.048 -0.682 0.000 1.162 189 H CB 0.438 29.966 29.762 -0.391 0.000 1.539 189 H HN 0.135 nan 8.280 nan 0.000 0.543 190 W N 2.206 123.381 121.300 -0.208 0.000 1.328 190 W HA 0.191 4.851 4.660 -0.001 0.000 0.320 190 W C -1.371 174.867 176.519 -0.469 0.000 0.959 190 W CA -0.329 56.846 57.345 -0.284 0.000 1.207 190 W CB 0.683 29.953 29.460 -0.317 0.000 1.304 190 W HN 0.043 nan 8.180 nan 0.000 0.408 191 S N 0.586 116.066 115.700 -0.367 0.000 2.586 191 S HA 0.419 4.888 4.470 -0.001 0.000 0.277 191 S C -1.298 173.108 174.600 -0.323 0.000 1.131 191 S CA -0.668 57.295 58.200 -0.395 0.000 0.848 191 S CB 1.373 64.461 63.200 -0.186 0.000 1.091 191 S HN 0.081 nan 8.310 nan 0.000 0.453 192 Y N 1.683 121.855 120.300 -0.214 0.000 2.610 192 Y HA 0.359 4.908 4.550 -0.001 0.000 0.332 192 Y C -1.895 173.721 175.900 -0.473 0.000 1.201 192 Y CA -0.462 57.353 58.100 -0.474 0.000 1.465 192 Y CB -0.129 38.034 38.460 -0.495 0.000 1.283 192 Y HN 0.494 nan 8.280 nan 0.000 0.563 193 P HA 0.035 nan 4.420 nan 0.000 0.274 193 P C 0.179 177.055 177.300 -0.707 0.000 1.246 193 P CA -0.305 62.254 63.100 -0.901 0.000 0.795 193 P CB 0.741 31.264 31.700 -1.962 0.000 1.006 194 E N 0.109 119.999 120.200 -0.516 0.000 2.274 194 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 194 E C 1.097 177.659 176.600 -0.063 0.000 0.996 194 E CA 0.912 57.209 56.400 -0.172 0.000 0.840 194 E CB -1.040 28.669 29.700 0.016 0.000 0.772 194 E HN 0.639 nan 8.360 nan 0.000 0.491 195 W N 0.476 121.794 121.300 0.029 0.000 3.256 195 W HA 0.409 5.069 4.660 -0.001 0.000 0.269 195 W C -0.307 176.248 176.519 0.060 0.000 1.310 195 W CA -0.723 56.655 57.345 0.054 0.000 1.673 195 W CB 0.100 29.612 29.460 0.088 0.000 1.115 195 W HN -0.228 nan 8.180 nan 0.000 0.686 196 I N 3.075 123.533 120.570 -0.187 0.000 2.353 196 I HA 0.087 4.256 4.170 -0.001 0.000 0.293 196 I C -0.030 176.068 176.117 -0.032 0.000 0.992 196 I CA -1.034 60.209 61.300 -0.095 0.000 1.268 196 I CB 0.752 38.516 38.000 -0.393 0.000 1.387 196 I HN 0.006 nan 8.210 nan 0.000 0.478 197 N N 6.038 124.845 118.700 0.179 0.000 2.415 197 N HA 0.093 4.832 4.740 -0.001 0.000 0.250 197 N C 0.762 176.251 175.510 -0.035 0.000 1.127 197 N CA 0.125 53.211 53.050 0.059 0.000 0.945 197 N CB 0.830 39.358 38.487 0.068 0.000 1.196 197 N HN 0.489 nan 8.380 nan 0.000 0.499 198 Q N 1.429 121.093 119.800 -0.226 0.000 2.224 198 Q HA -0.067 4.272 4.340 -0.001 0.000 0.203 198 Q C 1.088 176.965 176.000 -0.204 0.000 0.970 198 Q CA 1.344 56.909 55.803 -0.397 0.000 0.865 198 Q CB 0.234 28.635 28.738 -0.563 0.000 0.922 198 Q HN 0.605 nan 8.270 nan 0.000 0.445 199 T N 1.003 115.486 114.554 -0.118 0.000 2.821 199 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 199 T C 1.682 176.356 174.700 -0.043 0.000 1.046 199 T CA 1.296 63.353 62.100 -0.071 0.000 1.139 199 T CB -0.051 68.784 68.868 -0.054 0.000 0.871 199 T HN 0.252 nan 8.240 nan 0.000 0.454 200 K N 1.145 121.524 120.400 -0.035 0.000 2.057 200 K HA 0.045 4.364 4.320 -0.001 0.000 0.206 200 K C 2.501 179.134 176.600 0.055 0.000 1.050 200 K CA 1.127 57.395 56.287 -0.031 0.000 0.935 200 K CB -0.311 32.111 32.500 -0.130 0.000 0.715 200 K HN 0.242 nan 8.250 nan 0.000 0.439 201 A N 1.095 123.988 122.820 0.123 0.000 1.933 201 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 201 A C 2.325 179.968 177.584 0.099 0.000 1.175 201 A CA 1.819 53.966 52.037 0.183 0.000 0.628 201 A CB -0.784 18.273 19.000 0.094 0.000 0.814 201 A HN 0.504 nan 8.150 nan 0.000 0.444 202 A N -0.146 122.687 122.820 0.022 0.000 1.930 202 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 202 A C 1.910 179.514 177.584 0.032 0.000 1.175 202 A CA 1.573 53.625 52.037 0.024 0.000 0.627 202 A CB -0.479 18.515 19.000 -0.010 0.000 0.815 202 A HN 0.644 nan 8.150 nan 0.000 0.443 203 E N -0.202 120.012 120.200 0.023 0.000 2.072 203 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 203 E C 1.882 178.503 176.600 0.035 0.000 0.985 203 E CA 1.078 57.489 56.400 0.018 0.000 0.801 203 E CB -0.250 29.452 29.700 0.004 0.000 0.750 203 E HN 0.517 nan 8.360 nan 0.000 0.452 204 I N 1.312 121.919 120.570 0.061 0.000 2.163 204 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 204 I C 2.360 178.521 176.117 0.074 0.000 1.085 204 I CA 1.481 62.833 61.300 0.087 0.000 1.347 204 I CB -1.053 37.035 38.000 0.147 0.000 1.044 204 I HN 0.126 nan 8.210 nan 0.000 0.408 205 R N 0.682 121.231 120.500 0.082 0.000 2.080 205 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 205 R C 2.389 178.696 176.300 0.012 0.000 1.137 205 R CA 1.753 57.889 56.100 0.060 0.000 0.943 205 R CB -0.548 29.803 30.300 0.086 0.000 0.846 205 R HN 0.387 nan 8.270 nan 0.000 0.431 206 A N 1.338 124.168 122.820 0.017 0.000 1.883 206 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 206 A C 1.842 179.416 177.584 -0.017 0.000 1.186 206 A CA 2.086 54.124 52.037 0.001 0.000 0.624 206 A CB -0.640 18.364 19.000 0.007 0.000 0.822 206 A HN 0.410 nan 8.150 nan 0.000 0.444 207 D N -0.523 119.872 120.400 -0.009 0.000 2.178 207 D HA 0.050 4.689 4.640 -0.001 0.000 0.202 207 D C 1.617 177.886 176.300 -0.051 0.000 0.974 207 D CA 1.386 55.378 54.000 -0.015 0.000 0.841 207 D CB -0.135 40.671 40.800 0.009 0.000 0.953 207 D HN 0.338 nan 8.370 nan 0.000 0.478 208 A N -0.438 122.325 122.820 -0.095 0.000 2.308 208 A HA 0.535 4.855 4.320 -0.001 0.000 0.217 208 A C 2.118 179.503 177.584 -0.331 0.000 1.216 208 A CA 0.809 52.687 52.037 -0.266 0.000 0.864 208 A CB -0.364 18.402 19.000 -0.391 0.000 0.902 208 A HN 0.256 nan 8.150 nan 0.000 0.499 209 A N 0.496 123.212 122.820 -0.174 0.000 1.940 209 A HA -0.232 4.088 4.320 -0.001 0.000 0.221 209 A C 2.242 179.729 177.584 -0.163 0.000 1.190 209 A CA 2.655 54.608 52.037 -0.139 0.000 0.647 209 A CB -1.093 17.867 19.000 -0.067 0.000 0.821 209 A HN 0.880 nan 8.150 nan 0.000 0.457 210 T N -4.437 110.030 114.554 -0.144 0.000 3.054 210 T HA 0.226 4.576 4.350 -0.001 0.000 0.255 210 T C 1.350 175.972 174.700 -0.130 0.000 1.035 210 T CA 0.293 62.321 62.100 -0.119 0.000 0.941 210 T CB 0.272 69.098 68.868 -0.071 0.000 1.026 210 T HN 0.346 nan 8.240 nan 0.000 0.533 211 K N 1.024 121.304 120.400 -0.200 0.000 2.116 211 K HA 0.170 4.489 4.320 -0.001 0.000 0.203 211 K C 0.182 176.760 176.600 -0.037 0.000 1.052 211 K CA 0.897 57.112 56.287 -0.121 0.000 0.952 211 K CB -0.066 32.372 32.500 -0.103 0.000 0.729 211 K HN 0.729 nan 8.250 nan 0.000 0.446 212 Y N -2.317 117.945 120.300 -0.063 0.000 2.638 212 Y HA 0.442 4.991 4.550 -0.001 0.000 0.335 212 Y C -0.404 175.411 175.900 -0.141 0.000 1.155 212 Y CA -2.182 55.843 58.100 -0.125 0.000 1.046 212 Y CB 0.173 38.576 38.460 -0.094 0.000 1.303 212 Y HN -0.234 nan 8.280 nan 0.000 0.460 213 I N 3.054 123.617 120.570 -0.011 0.000 2.741 213 I HA 0.041 4.210 4.170 -0.001 0.000 0.288 213 I C -0.391 175.627 176.117 -0.165 0.000 1.192 213 I CA 0.578 61.722 61.300 -0.260 0.000 1.426 213 I CB -0.913 36.870 38.000 -0.361 0.000 1.367 213 I HN 0.664 nan 8.210 nan 0.000 0.563 214 Y N 3.645 123.875 120.300 -0.115 0.000 4.798 214 Y HA -0.267 4.282 4.550 -0.001 0.000 0.237 214 Y C 1.851 177.729 175.900 -0.036 0.000 1.017 214 Y CA 0.926 58.920 58.100 -0.176 0.000 2.010 214 Y CB -2.280 35.803 38.460 -0.628 0.000 1.582 214 Y HN 0.691 nan 8.280 nan 0.000 0.621 215 G N 0.191 108.951 108.800 -0.068 0.000 2.469 215 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.219 215 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.219 215 G C 1.742 176.560 174.900 -0.137 0.000 1.150 215 G CA 1.040 45.895 45.100 -0.410 0.000 0.763 215 G HN 0.797 nan 8.290 nan 0.000 0.561 216 G N -0.591 108.164 108.800 -0.075 0.000 3.284 216 G HA2 0.322 4.281 3.960 -0.001 0.000 0.236 216 G HA3 0.322 4.281 3.960 -0.001 0.000 0.236 216 G C 0.462 175.410 174.900 0.079 0.000 1.158 216 G CA 0.591 45.690 45.100 -0.001 0.000 0.774 216 G HN 0.453 nan 8.290 nan 0.000 0.545 217 S N 0.041 115.822 115.700 0.135 0.000 2.465 217 S HA 0.206 4.675 4.470 -0.001 0.000 0.279 217 S C 1.128 175.838 174.600 0.183 0.000 1.201 217 S CA -0.374 57.936 58.200 0.183 0.000 1.053 217 S CB 1.559 64.912 63.200 0.256 0.000 0.953 217 S HN 0.468 nan 8.310 nan 0.000 0.488 218 E N 3.545 123.842 120.200 0.161 0.000 2.051 218 E HA -0.099 4.250 4.350 -0.001 0.000 0.189 218 E C 1.986 178.633 176.600 0.079 0.000 0.979 218 E CA 1.318 57.796 56.400 0.130 0.000 0.803 218 E CB -0.181 29.629 29.700 0.184 0.000 0.761 218 E HN 0.829 nan 8.360 nan 0.000 0.451 219 S N -0.334 115.482 115.700 0.194 0.000 2.382 219 S HA -0.226 4.243 4.470 -0.001 0.000 0.228 219 S C 2.039 176.725 174.600 0.143 0.000 1.027 219 S CA 0.986 59.340 58.200 0.257 0.000 0.991 219 S CB -0.720 62.667 63.200 0.311 0.000 0.823 219 S HN 0.469 nan 8.310 nan 0.000 0.469 220 Y N 2.672 122.969 120.300 -0.005 0.000 2.224 220 Y HA -0.017 4.532 4.550 -0.001 0.000 0.289 220 Y C 2.554 178.368 175.900 -0.142 0.000 1.146 220 Y CA 1.596 59.635 58.100 -0.102 0.000 1.182 220 Y CB -0.243 38.127 38.460 -0.150 0.000 0.983 220 Y HN 0.197 nan 8.280 nan 0.000 0.524 221 R N -1.415 119.027 120.500 -0.096 0.000 2.115 221 R HA -0.132 4.207 4.340 -0.001 0.000 0.226 221 R C 2.000 177.987 176.300 -0.522 0.000 1.100 221 R CA 1.190 57.117 56.100 -0.289 0.000 0.980 221 R CB -0.410 29.748 30.300 -0.237 0.000 0.875 221 R HN 0.441 nan 8.270 nan 0.000 0.445 222 H N 0.240 119.018 119.070 -0.487 0.000 2.389 222 H HA -0.075 4.480 4.556 -0.001 0.000 0.299 222 H C 2.065 176.738 175.328 -1.092 0.000 1.081 222 H CA 1.149 56.657 56.048 -0.900 0.000 1.345 222 H CB -0.093 28.768 29.762 -1.501 0.000 1.393 222 H HN 0.118 nan 8.280 nan 0.000 0.520 223 M N 0.511 119.659 119.600 -0.753 0.000 2.117 223 M HA -0.159 4.320 4.480 -0.001 0.000 0.262 223 M C 2.296 178.412 176.300 -0.307 0.000 1.065 223 M CA 1.226 56.285 55.300 -0.401 0.000 1.114 223 M CB -0.884 31.604 32.600 -0.187 0.000 1.361 223 M HN 0.237 nan 8.290 nan 0.000 0.408 224 C N -0.152 118.884 119.300 -0.440 0.000 2.429 224 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 224 C C 2.869 177.608 174.990 -0.417 0.000 1.262 224 C CA 1.121 59.936 59.018 -0.338 0.000 1.733 224 C CB -1.229 26.381 27.740 -0.216 0.000 2.010 224 C HN 0.599 nan 8.230 nan 0.000 0.483 225 R N -0.626 119.494 120.500 -0.633 0.000 2.096 225 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 225 R C 2.241 178.316 176.300 -0.375 0.000 1.127 225 R CA 1.617 57.163 56.100 -0.923 0.000 0.968 225 R CB -0.530 29.362 30.300 -0.681 0.000 0.861 225 R HN 0.631 nan 8.270 nan 0.000 0.440 226 Y N 1.411 121.556 120.300 -0.258 0.000 2.145 226 Y HA -0.219 4.330 4.550 -0.001 0.000 0.286 226 Y C 2.231 178.132 175.900 0.002 0.000 1.145 226 Y CA 1.707 59.815 58.100 0.014 0.000 1.148 226 Y CB -0.085 38.478 38.460 0.172 0.000 0.981 226 Y HN 0.099 nan 8.280 nan 0.000 0.507 227 Q N -0.506 119.236 119.800 -0.097 0.000 2.224 227 Q HA -0.127 4.213 4.340 -0.001 0.000 0.203 227 Q C 2.380 178.379 176.000 -0.002 0.000 0.970 227 Q CA 1.467 57.218 55.803 -0.087 0.000 0.865 227 Q CB -0.338 28.318 28.738 -0.137 0.000 0.922 227 Q HN 0.446 nan 8.270 nan 0.000 0.445 228 S N -0.300 115.287 115.700 -0.188 0.000 2.357 228 S HA -0.018 4.452 4.470 -0.001 0.000 0.221 228 S C 1.693 176.114 174.600 -0.298 0.000 1.031 228 S CA 1.258 59.413 58.200 -0.075 0.000 0.982 228 S CB -0.037 63.154 63.200 -0.014 0.000 0.853 228 S HN 0.572 nan 8.310 nan 0.000 0.458 229 G N -1.393 106.700 108.800 -1.178 0.000 3.274 229 G HA2 0.392 4.351 3.960 -0.001 0.000 0.250 229 G HA3 0.392 4.351 3.960 -0.001 0.000 0.250 229 G C 0.372 173.932 174.900 -2.234 0.000 1.024 229 G CA -0.164 43.689 45.100 -2.078 0.000 0.840 229 G HN 0.430 nan 8.290 nan 0.000 0.522 230 F N -0.627 118.515 119.950 -1.347 0.000 2.856 230 F HA 0.220 4.746 4.527 -0.001 0.000 0.338 230 F C 1.826 176.845 175.800 -1.303 0.000 1.005 230 F CA -1.209 55.909 58.000 -1.470 0.000 1.155 230 F CB -0.311 38.048 39.000 -1.068 0.000 1.010 230 F HN 0.144 nan 8.300 nan 0.000 0.587 231 F N 1.050 120.268 119.950 -1.220 0.000 2.171 231 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 231 F C 1.992 177.642 175.800 -0.251 0.000 1.090 231 F CA 0.985 58.633 58.000 -0.586 0.000 1.293 231 F CB -1.278 37.502 39.000 -0.366 0.000 1.013 231 F HN 0.156 nan 8.300 nan 0.000 0.486 232 W N 2.738 123.129 121.300 -1.515 0.000 2.961 232 W HA 0.120 4.779 4.660 -0.001 0.000 0.240 232 W C 0.515 176.797 176.519 -0.395 0.000 1.305 232 W CA 0.490 57.157 57.345 -1.131 0.000 1.465 232 W CB -1.181 27.578 29.460 -1.169 0.000 1.135 232 W HN 0.293 nan 8.180 nan 0.000 0.688 233 R N -0.018 120.187 120.500 -0.492 0.000 2.600 233 R HA 0.156 4.496 4.340 -0.001 0.000 0.392 233 R C 0.387 176.679 176.300 -0.013 0.000 1.032 233 R CA -0.470 55.511 56.100 -0.197 0.000 1.139 233 R CB -0.982 29.084 30.300 -0.389 0.000 1.400 233 R HN 0.023 nan 8.270 nan 0.000 0.566 234 H N 3.268 122.334 119.070 -0.007 0.000 2.848 234 H HA -0.024 4.531 4.556 -0.001 0.000 0.341 234 H C 0.714 176.108 175.328 0.110 0.000 1.060 234 H CA 1.013 57.145 56.048 0.140 0.000 1.444 234 H CB 1.251 31.150 29.762 0.228 0.000 1.446 234 H HN 0.453 nan 8.280 nan 0.000 0.583 235 E N 4.230 124.309 120.200 -0.203 0.000 2.187 235 E HA -0.207 4.142 4.350 -0.001 0.000 0.199 235 E C 1.515 178.198 176.600 0.139 0.000 1.004 235 E CA 1.271 57.651 56.400 -0.034 0.000 0.813 235 E CB -0.145 29.493 29.700 -0.102 0.000 0.736 235 E HN 0.639 nan 8.360 nan 0.000 0.468 236 L N -0.141 121.322 121.223 0.400 0.000 2.456 236 L HA -0.074 4.265 4.340 -0.001 0.000 0.224 236 L C 1.622 178.692 176.870 0.333 0.000 1.148 236 L CA 0.252 55.313 54.840 0.369 0.000 0.825 236 L CB 0.000 42.325 42.059 0.442 0.000 0.937 236 L HN 0.178 nan 8.230 nan 0.000 0.450 237 L N -1.434 119.983 121.223 0.323 0.000 2.693 237 L HA 0.077 4.417 4.340 -0.001 0.000 0.235 237 L C 2.055 179.027 176.870 0.171 0.000 1.127 237 L CA 0.611 55.672 54.840 0.368 0.000 0.914 237 L CB -0.039 42.222 42.059 0.336 0.000 1.193 237 L HN 0.071 nan 8.230 nan 0.000 0.502 238 E N 0.588 120.829 120.200 0.067 0.000 2.070 238 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 238 E C 1.578 178.135 176.600 -0.071 0.000 1.004 238 E CA 1.854 58.260 56.400 0.011 0.000 0.805 238 E CB 0.036 29.737 29.700 0.001 0.000 0.744 238 E HN 0.662 nan 8.360 nan 0.000 0.451 239 E N -0.440 119.619 120.200 -0.235 0.000 2.516 239 E HA -0.106 4.244 4.350 -0.001 0.000 0.199 239 E C -0.251 176.143 176.600 -0.344 0.000 1.069 239 E CA 0.349 56.555 56.400 -0.323 0.000 0.876 239 E CB -0.034 29.404 29.700 -0.438 0.000 0.843 239 E HN 0.188 nan 8.360 nan 0.000 0.530 240 Y N 0.414 120.746 120.300 0.054 0.000 2.453 240 Y HA 0.267 4.816 4.550 -0.001 0.000 0.326 240 Y C 0.907 176.807 175.900 0.000 0.000 1.186 240 Y CA -1.352 56.777 58.100 0.048 0.000 1.200 240 Y CB 1.190 39.691 38.460 0.068 0.000 1.247 240 Y HN -0.140 nan 8.280 nan 0.000 0.482 241 D N 0.129 120.623 120.400 0.156 0.000 2.423 241 D HA 0.057 4.696 4.640 -0.001 0.000 0.212 241 D C -0.734 175.348 176.300 -0.364 0.000 1.060 241 D CA 0.717 54.599 54.000 -0.197 0.000 0.872 241 D CB 0.465 41.066 40.800 -0.332 0.000 1.012 241 D HN 0.449 nan 8.370 nan 0.000 0.503 242 W N 0.546 121.868 121.300 0.036 0.000 2.962 242 W HA 0.458 5.117 4.660 -0.001 0.000 0.341 242 W C -0.688 175.807 176.519 -0.040 0.000 1.155 242 W CA -1.172 56.162 57.345 -0.018 0.000 1.165 242 W CB 0.699 30.061 29.460 -0.162 0.000 1.435 242 W HN -0.210 nan 8.180 nan 0.000 0.546 243 Y N -0.772 119.674 120.300 0.243 0.000 2.571 243 Y HA 0.689 5.238 4.550 -0.001 0.000 0.341 243 Y C -1.718 174.385 175.900 0.339 0.000 1.076 243 Y CA -2.388 55.821 58.100 0.182 0.000 1.029 243 Y CB 1.473 40.112 38.460 0.298 0.000 1.308 243 Y HN 0.530 nan 8.280 nan 0.000 0.461 244 W N 5.723 127.027 121.300 0.006 0.000 2.453 244 W HA 0.516 5.175 4.660 -0.001 0.000 0.310 244 W C -1.073 175.367 176.519 -0.131 0.000 1.000 244 W CA -1.708 55.497 57.345 -0.232 0.000 1.367 244 W CB 1.531 30.822 29.460 -0.282 0.000 1.269 244 W HN 0.937 nan 8.180 nan 0.000 0.418 245 R N 4.114 124.789 120.500 0.291 0.000 2.401 245 R HA 0.413 4.752 4.340 -0.001 0.000 0.299 245 R C -1.329 175.071 176.300 0.166 0.000 1.064 245 R CA 0.285 56.516 56.100 0.218 0.000 1.000 245 R CB 0.690 31.086 30.300 0.161 0.000 0.973 245 R HN 0.213 nan 8.270 nan 0.000 0.438 246 V N 4.670 124.662 119.914 0.129 0.000 2.588 246 V HA 0.316 4.435 4.120 -0.001 0.000 0.304 246 V C -0.443 175.818 176.094 0.277 0.000 1.042 246 V CA -0.777 61.623 62.300 0.167 0.000 0.877 246 V CB 1.831 33.687 31.823 0.055 0.000 0.996 246 V HN 0.868 nan 8.190 nan 0.000 0.425 247 E N 5.267 125.653 120.200 0.310 0.000 2.249 247 E HA 0.522 4.871 4.350 -0.001 0.000 0.263 247 E C -2.578 174.197 176.600 0.293 0.000 0.950 247 E CA -1.968 54.616 56.400 0.307 0.000 0.827 247 E CB 2.264 32.157 29.700 0.321 0.000 1.220 247 E HN 0.431 nan 8.360 nan 0.000 0.411 248 P HA 0.002 nan 4.420 nan 0.000 0.274 248 P C -0.499 176.884 177.300 0.139 0.000 1.256 248 P CA 0.046 63.266 63.100 0.200 0.000 0.795 248 P CB 0.372 32.186 31.700 0.189 0.000 1.038 249 D N -1.949 118.515 120.400 0.108 0.000 2.870 249 D HA -0.173 4.466 4.640 -0.001 0.000 0.228 249 D C 0.060 176.366 176.300 0.010 0.000 1.147 249 D CA 0.929 54.963 54.000 0.057 0.000 0.757 249 D CB -1.181 39.628 40.800 0.016 0.000 1.091 249 D HN 0.216 nan 8.370 nan 0.000 0.429 250 I N 0.382 120.982 120.570 0.050 0.000 2.676 250 I HA 0.313 4.482 4.170 -0.001 0.000 0.309 250 I C 0.439 176.420 176.117 -0.226 0.000 0.990 250 I CA -0.211 61.069 61.300 -0.033 0.000 1.168 250 I CB 1.334 39.441 38.000 0.177 0.000 1.343 250 I HN -0.189 nan 8.210 nan 0.000 0.482 251 K N 5.174 125.267 120.400 -0.512 0.000 2.427 251 K HA 0.603 4.922 4.320 -0.001 0.000 0.252 251 K C -1.545 174.579 176.600 -0.793 0.000 0.931 251 K CA -0.620 54.953 56.287 -1.189 0.000 0.793 251 K CB 2.055 33.774 32.500 -1.302 0.000 1.211 251 K HN 0.382 nan 8.250 nan 0.000 0.426 252 L N 4.015 124.808 121.223 -0.717 0.000 2.295 252 L HA 0.304 4.643 4.340 -0.001 0.000 0.281 252 L C -0.017 176.797 176.870 -0.094 0.000 1.018 252 L CA -0.536 54.237 54.840 -0.111 0.000 0.841 252 L CB 0.548 42.685 42.059 0.130 0.000 1.218 252 L HN 0.733 nan 8.230 nan 0.000 0.424 253 Y N 1.055 121.370 120.300 0.026 0.000 2.373 253 Y HA -0.041 4.508 4.550 -0.001 0.000 0.293 253 Y C 1.157 177.074 175.900 0.027 0.000 1.129 253 Y CA -0.016 58.105 58.100 0.035 0.000 1.226 253 Y CB 0.093 38.574 38.460 0.035 0.000 1.000 253 Y HN 0.466 nan 8.280 nan 0.000 0.549 254 c N -0.553 118.156 118.600 0.182 0.000 2.771 254 c HA 0.395 4.964 4.570 -0.001 0.000 0.333 254 c C -0.329 173.809 174.090 0.079 0.000 1.267 254 c CA -1.645 54.731 56.329 0.078 0.000 1.721 254 c CB 1.428 43.951 42.510 0.023 0.000 2.222 254 c HN 0.130 nan 8.230 nan 0.000 0.485 255 D N 0.699 121.130 120.400 0.051 0.000 2.362 255 D HA 0.412 5.052 4.640 -0.001 0.000 0.242 255 D C -0.520 175.815 176.300 0.059 0.000 1.132 255 D CA 0.411 54.446 54.000 0.058 0.000 0.907 255 D CB 0.663 41.493 40.800 0.050 0.000 1.195 255 D HN 0.392 nan 8.370 nan 0.000 0.429 256 I N 2.140 122.746 120.570 0.060 0.000 2.420 256 I HA 0.112 4.282 4.170 -0.001 0.000 0.282 256 I C 0.519 176.700 176.117 0.106 0.000 1.019 256 I CA -0.523 60.777 61.300 -0.000 0.000 1.130 256 I CB 0.940 38.890 38.000 -0.083 0.000 1.262 256 I HN 0.041 nan 8.210 nan 0.000 0.454 257 N N 5.518 124.332 118.700 0.190 0.000 2.313 257 N HA 0.073 4.812 4.740 -0.001 0.000 0.207 257 N C -0.823 174.996 175.510 0.514 0.000 1.141 257 N CA 0.241 53.497 53.050 0.344 0.000 0.830 257 N CB 0.191 38.823 38.487 0.241 0.000 1.008 257 N HN 0.575 nan 8.380 nan 0.000 0.481 258 Y N -2.550 117.839 120.300 0.147 0.000 2.588 258 Y HA 0.431 4.980 4.550 -0.001 0.000 0.343 258 Y C -0.678 174.749 175.900 -0.789 0.000 1.065 258 Y CA -1.747 56.154 58.100 -0.331 0.000 1.038 258 Y CB 0.563 38.910 38.460 -0.188 0.000 1.297 258 Y HN -0.270 nan 8.280 nan 0.000 0.467 259 D N 2.399 122.092 120.400 -1.179 0.000 2.342 259 D HA 0.063 4.702 4.640 -0.001 0.000 0.260 259 D C 1.329 177.405 176.300 -0.373 0.000 1.278 259 D CA 0.301 53.809 54.000 -0.821 0.000 0.910 259 D CB 1.541 42.030 40.800 -0.518 0.000 1.079 259 D HN 0.724 nan 8.370 nan 0.000 0.496 260 V N 3.074 122.643 119.914 -0.575 0.000 2.343 260 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 260 V C 1.922 177.796 176.094 -0.366 0.000 1.051 260 V CA 1.112 63.113 62.300 -0.498 0.000 1.036 260 V CB -1.076 30.183 31.823 -0.940 0.000 0.654 260 V HN 0.330 nan 8.190 nan 0.000 0.451 261 F N 1.250 120.939 119.950 -0.435 0.000 2.102 261 F HA -0.004 4.522 4.527 -0.001 0.000 0.298 261 F C 2.533 177.967 175.800 -0.609 0.000 1.105 261 F CA 2.128 59.716 58.000 -0.687 0.000 1.239 261 F CB -1.033 37.462 39.000 -0.841 0.000 0.991 261 F HN 0.161 nan 8.300 nan 0.000 0.474 262 K N -0.547 119.773 120.400 -0.134 0.000 2.063 262 K HA -0.251 4.068 4.320 -0.001 0.000 0.208 262 K C 2.004 178.521 176.600 -0.137 0.000 1.048 262 K CA 1.698 57.924 56.287 -0.102 0.000 0.928 262 K CB -0.853 31.636 32.500 -0.020 0.000 0.713 262 K HN 0.360 nan 8.250 nan 0.000 0.442 263 W N 0.297 121.475 121.300 -0.203 0.000 2.358 263 W HA -0.196 4.464 4.660 -0.001 0.000 0.303 263 W C 1.631 177.979 176.519 -0.284 0.000 1.208 263 W CA 1.612 58.848 57.345 -0.182 0.000 1.274 263 W CB -0.059 29.393 29.460 -0.014 0.000 1.138 263 W HN 0.023 nan 8.180 nan 0.000 0.515 264 M N 0.215 119.693 119.600 -0.204 0.000 2.108 264 M HA -0.259 4.220 4.480 -0.001 0.000 0.261 264 M C 2.172 178.131 176.300 -0.568 0.000 1.066 264 M CA 2.066 57.112 55.300 -0.422 0.000 1.107 264 M CB -1.782 30.525 32.600 -0.488 0.000 1.356 264 M HN 0.310 nan 8.290 nan 0.000 0.406 265 Q N 0.330 119.775 119.800 -0.591 0.000 2.020 265 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 265 Q C 1.801 177.596 176.000 -0.341 0.000 0.982 265 Q CA 1.355 57.020 55.803 -0.231 0.000 0.838 265 Q CB 0.057 28.732 28.738 -0.105 0.000 0.899 265 Q HN 0.331 nan 8.270 nan 0.000 0.423 266 E N 0.580 120.542 120.200 -0.398 0.000 2.153 266 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 266 E C 1.116 177.389 176.600 -0.545 0.000 0.988 266 E CA 0.858 57.017 56.400 -0.401 0.000 0.811 266 E CB -0.126 29.355 29.700 -0.366 0.000 0.746 266 E HN 0.459 nan 8.360 nan 0.000 0.466 267 N N 0.824 119.045 118.700 -0.799 0.000 2.235 267 N HA -0.009 4.730 4.740 -0.001 0.000 0.209 267 N C -0.637 174.438 175.510 -0.725 0.000 1.122 267 N CA 0.036 52.592 53.050 -0.824 0.000 0.845 267 N CB 0.584 38.288 38.487 -1.304 0.000 1.004 267 N HN 0.176 nan 8.380 nan 0.000 0.499 268 E N 0.679 120.346 120.200 -0.888 0.000 2.360 268 E HA -0.177 4.172 4.350 -0.001 0.000 0.238 268 E C -0.628 175.586 176.600 -0.643 0.000 1.186 268 E CA 0.772 56.349 56.400 -1.372 0.000 0.719 268 E CB -0.659 28.494 29.700 -0.910 0.000 1.236 268 E HN 0.220 nan 8.360 nan 0.000 0.386 269 K N -0.052 120.140 120.400 -0.347 0.000 2.098 269 K HA 0.387 4.706 4.320 -0.001 0.000 0.258 269 K C 0.941 177.732 176.600 0.318 0.000 0.973 269 K CA -0.455 55.826 56.287 -0.011 0.000 0.898 269 K CB 1.949 34.403 32.500 -0.077 0.000 1.057 269 K HN -0.063 nan 8.250 nan 0.000 0.447 270 V N 0.393 120.473 119.914 0.278 0.000 2.908 270 V HA 0.081 4.200 4.120 -0.001 0.000 0.240 270 V C -0.284 175.934 176.094 0.207 0.000 1.117 270 V CA 0.392 62.834 62.300 0.236 0.000 1.133 270 V CB 0.031 31.905 31.823 0.086 0.000 0.857 270 V HN 0.640 nan 8.190 nan 0.000 0.478 271 Y N 1.015 121.342 120.300 0.044 0.000 2.331 271 Y HA 0.728 5.278 4.550 -0.001 0.000 0.334 271 Y C 0.113 176.062 175.900 0.081 0.000 0.960 271 Y CA -0.872 57.240 58.100 0.021 0.000 1.130 271 Y CB 1.470 39.894 38.460 -0.060 0.000 1.164 271 Y HN 0.104 nan 8.280 nan 0.000 0.458 272 G N 5.841 114.490 108.800 -0.253 0.000 2.461 272 G HA2 0.567 4.527 3.960 -0.001 0.000 0.323 272 G HA3 0.567 4.527 3.960 -0.001 0.000 0.323 272 G C -1.706 173.151 174.900 -0.072 0.000 1.229 272 G CA -0.583 44.475 45.100 -0.069 0.000 0.941 272 G HN 0.618 nan 8.290 nan 0.000 0.477 273 F N -0.282 119.573 119.950 -0.158 0.000 2.726 273 F HA 0.833 5.359 4.527 -0.001 0.000 0.324 273 F C 0.695 176.449 175.800 -0.077 0.000 1.140 273 F CA -0.415 57.565 58.000 -0.033 0.000 0.964 273 F CB 1.374 40.301 39.000 -0.121 0.000 1.399 273 F HN 0.574 nan 8.300 nan 0.000 0.491 274 T N -1.753 112.744 114.554 -0.095 0.000 3.447 274 T HA 0.356 4.705 4.350 -0.001 0.000 0.218 274 T C 0.131 175.015 174.700 0.306 0.000 0.972 274 T CA 0.403 62.410 62.100 -0.155 0.000 1.264 274 T CB -0.400 68.088 68.868 -0.633 0.000 1.284 274 T HN 0.480 nan 8.240 nan 0.000 0.361 275 V N 3.649 123.821 119.914 0.430 0.000 2.686 275 V HA 0.619 4.738 4.120 -0.001 0.000 0.295 275 V C 0.318 176.635 176.094 0.371 0.000 1.055 275 V CA -0.204 62.344 62.300 0.414 0.000 1.050 275 V CB 1.028 33.161 31.823 0.517 0.000 0.984 275 V HN 0.942 nan 8.190 nan 0.000 0.482 276 S N 5.155 120.912 115.700 0.096 0.000 2.548 276 S HA 0.887 5.356 4.470 -0.001 0.000 0.286 276 S C -0.934 173.445 174.600 -0.367 0.000 1.098 276 S CA -0.655 57.493 58.200 -0.087 0.000 0.930 276 S CB 2.196 65.393 63.200 -0.004 0.000 1.070 276 S HN 0.770 nan 8.310 nan 0.000 0.480 277 I N 0.463 120.643 120.570 -0.651 0.000 3.066 277 I HA 0.444 4.613 4.170 -0.001 0.000 0.307 277 I C -1.757 173.837 176.117 -0.872 0.000 1.366 277 I CA -0.877 59.998 61.300 -0.708 0.000 0.972 277 I CB 2.025 39.665 38.000 -0.600 0.000 1.307 277 I HN 0.929 nan 8.210 nan 0.000 0.470 278 H N 2.548 121.110 119.070 -0.847 0.000 2.580 278 H HA 0.353 4.908 4.556 -0.001 0.000 0.322 278 H C -0.602 174.460 175.328 -0.445 0.000 1.082 278 H CA -0.167 55.472 56.048 -0.682 0.000 1.383 278 H CB 0.986 30.283 29.762 -0.774 0.000 1.450 278 H HN 0.349 nan 8.280 nan 0.000 0.505 279 E N 1.802 121.979 120.200 -0.038 0.000 2.374 279 E HA 0.075 4.424 4.350 -0.001 0.000 0.260 279 E C -1.055 175.502 176.600 -0.071 0.000 1.101 279 E CA -0.458 55.929 56.400 -0.022 0.000 0.907 279 E CB 0.412 30.046 29.700 -0.110 0.000 1.014 279 E HN 0.418 nan 8.360 nan 0.000 0.427 280 Y N 2.468 122.859 120.300 0.152 0.000 2.584 280 Y HA 0.072 4.622 4.550 -0.001 0.000 0.351 280 Y C 1.462 177.387 175.900 0.041 0.000 1.030 280 Y CA 0.099 58.273 58.100 0.123 0.000 1.332 280 Y CB 0.515 39.045 38.460 0.118 0.000 1.148 280 Y HN 0.759 nan 8.280 nan 0.000 0.528 281 E N 2.033 122.328 120.200 0.157 0.000 2.171 281 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 281 E C 1.973 178.627 176.600 0.090 0.000 0.997 281 E CA 1.178 57.637 56.400 0.098 0.000 0.810 281 E CB 0.103 29.843 29.700 0.066 0.000 0.738 281 E HN 0.608 nan 8.360 nan 0.000 0.467 282 V N 0.928 120.879 119.914 0.061 0.000 2.688 282 V HA -0.206 3.913 4.120 -0.001 0.000 0.256 282 V C 2.119 178.108 176.094 -0.176 0.000 1.084 282 V CA 2.369 64.655 62.300 -0.023 0.000 1.103 282 V CB -0.556 31.254 31.823 -0.021 0.000 0.688 282 V HN 0.660 nan 8.190 nan 0.000 0.480 283 T N -1.958 112.496 114.554 -0.167 0.000 3.081 283 T HA 0.165 4.515 4.350 -0.001 0.000 0.250 283 T C 0.958 175.775 174.700 0.196 0.000 1.100 283 T CA 0.743 62.761 62.100 -0.137 0.000 1.038 283 T CB -0.194 68.650 68.868 -0.040 0.000 0.962 283 T HN 0.748 nan 8.240 nan 0.000 0.516 284 I N -3.166 117.545 120.570 0.235 0.000 3.114 284 I HA 0.445 4.614 4.170 -0.001 0.000 0.326 284 I C -2.431 173.886 176.117 0.334 0.000 1.510 284 I CA -2.129 59.404 61.300 0.388 0.000 0.918 284 I CB 0.891 38.979 38.000 0.147 0.000 1.561 284 I HN -0.234 nan 8.210 nan 0.000 0.565 285 P HA -0.216 nan 4.420 nan 0.000 0.217 285 P C 1.511 178.970 177.300 0.265 0.000 1.158 285 P CA 2.587 65.825 63.100 0.230 0.000 0.887 285 P CB -0.106 31.706 31.700 0.186 0.000 0.792 286 T N -4.982 109.791 114.554 0.366 0.000 3.105 286 T HA 0.197 4.547 4.350 -0.001 0.000 0.253 286 T C 1.564 176.446 174.700 0.303 0.000 1.047 286 T CA -0.305 61.999 62.100 0.340 0.000 0.944 286 T CB -0.825 68.247 68.868 0.339 0.000 1.016 286 T HN -0.044 nan 8.240 nan 0.000 0.544 287 L N -0.271 121.036 121.223 0.139 0.000 2.012 287 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 287 L C 2.433 179.192 176.870 -0.185 0.000 1.073 287 L CA 1.755 56.303 54.840 -0.486 0.000 0.748 287 L CB -0.369 41.206 42.059 -0.806 0.000 0.891 287 L HN 0.538 nan 8.230 nan 0.000 0.431 288 W N 0.787 121.978 121.300 -0.182 0.000 2.355 288 W HA -0.304 4.356 4.660 -0.001 0.000 0.309 288 W C 2.534 179.013 176.519 -0.067 0.000 1.206 288 W CA 1.944 59.191 57.345 -0.163 0.000 1.284 288 W CB -0.203 29.223 29.460 -0.056 0.000 1.145 288 W HN 0.421 nan 8.180 nan 0.000 0.502 289 Q N -0.169 119.690 119.800 0.097 0.000 2.124 289 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 289 Q C 1.863 177.844 176.000 -0.033 0.000 0.977 289 Q CA 2.552 58.370 55.803 0.025 0.000 0.850 289 Q CB -0.533 28.273 28.738 0.115 0.000 0.901 289 Q HN 0.024 nan 8.270 nan 0.000 0.429 290 T N 0.439 114.990 114.554 -0.005 0.000 2.777 290 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 290 T C 2.020 176.710 174.700 -0.016 0.000 1.040 290 T CA 1.424 63.533 62.100 0.015 0.000 1.141 290 T CB -0.183 68.708 68.868 0.038 0.000 0.868 290 T HN 0.298 nan 8.240 nan 0.000 0.444 291 S N 1.136 116.757 115.700 -0.131 0.000 2.383 291 S HA 0.014 4.484 4.470 -0.001 0.000 0.227 291 S C 2.066 176.546 174.600 -0.200 0.000 1.026 291 S CA 0.821 58.958 58.200 -0.106 0.000 0.981 291 S CB -0.235 62.772 63.200 -0.321 0.000 0.818 291 S HN 0.288 nan 8.310 nan 0.000 0.472 292 M N 1.667 121.022 119.600 -0.408 0.000 2.229 292 M HA -0.030 4.450 4.480 -0.001 0.000 0.264 292 M C 1.217 177.444 176.300 -0.122 0.000 1.063 292 M CA 1.131 56.222 55.300 -0.348 0.000 1.114 292 M CB -1.351 30.999 32.600 -0.417 0.000 1.387 292 M HN 0.163 nan 8.290 nan 0.000 0.420 293 D N -0.388 119.983 120.400 -0.047 0.000 2.183 293 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 293 D C 1.772 178.102 176.300 0.050 0.000 0.969 293 D CA 0.757 54.760 54.000 0.005 0.000 0.842 293 D CB -0.431 40.388 40.800 0.031 0.000 0.957 293 D HN 0.294 nan 8.370 nan 0.000 0.484 294 F N 1.628 121.566 119.950 -0.019 0.000 2.134 294 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 294 F C 1.975 177.794 175.800 0.032 0.000 1.097 294 F CA 1.109 59.136 58.000 0.045 0.000 1.264 294 F CB -0.063 39.030 39.000 0.155 0.000 1.001 294 F HN -0.161 nan 8.300 nan 0.000 0.479 295 I N 0.483 121.023 120.570 -0.050 0.000 2.353 295 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 295 I C 2.167 178.177 176.117 -0.178 0.000 1.119 295 I CA 1.239 62.456 61.300 -0.139 0.000 1.417 295 I CB -1.195 36.793 38.000 -0.021 0.000 1.078 295 I HN 0.225 nan 8.210 nan 0.000 0.421 296 K N 0.888 121.210 120.400 -0.129 0.000 2.148 296 K HA -0.202 4.117 4.320 -0.001 0.000 0.204 296 K C 2.051 178.562 176.600 -0.150 0.000 1.050 296 K CA 1.182 57.401 56.287 -0.113 0.000 0.942 296 K CB -0.071 32.385 32.500 -0.074 0.000 0.724 296 K HN 0.171 nan 8.250 nan 0.000 0.446 297 K N 0.586 120.874 120.400 -0.187 0.000 2.365 297 K HA -0.000 4.319 4.320 -0.001 0.000 0.197 297 K C 0.120 176.527 176.600 -0.321 0.000 1.042 297 K CA 0.736 56.898 56.287 -0.208 0.000 0.987 297 K CB 0.411 32.816 32.500 -0.158 0.000 0.779 297 K HN 0.018 nan 8.250 nan 0.000 0.484 298 N N 1.354 119.780 118.700 -0.456 0.000 2.703 298 N HA 0.097 4.837 4.740 -0.001 0.000 0.283 298 N C -2.445 172.765 175.510 -0.500 0.000 1.851 298 N CA -0.921 51.762 53.050 -0.612 0.000 0.826 298 N CB 1.677 39.602 38.487 -0.936 0.000 1.239 298 N HN 0.122 nan 8.380 nan 0.000 0.495 299 P HA -0.205 nan 4.420 nan 0.000 0.218 299 P C 1.147 178.328 177.300 -0.199 0.000 1.146 299 P CA 1.432 64.408 63.100 -0.207 0.000 0.813 299 P CB 0.379 31.986 31.700 -0.155 0.000 0.778 300 E N -0.615 119.396 120.200 -0.316 0.000 2.265 300 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 300 E C 1.398 177.919 176.600 -0.132 0.000 0.996 300 E CA 1.166 57.412 56.400 -0.257 0.000 0.832 300 E CB -1.221 28.272 29.700 -0.344 0.000 0.756 300 E HN 0.318 nan 8.360 nan 0.000 0.491 301 Y N 0.508 120.704 120.300 -0.174 0.000 2.544 301 Y HA 0.217 4.766 4.550 -0.001 0.000 0.286 301 Y C 1.068 176.949 175.900 -0.032 0.000 1.141 301 Y CA -0.777 57.192 58.100 -0.218 0.000 1.299 301 Y CB -0.183 38.008 38.460 -0.448 0.000 1.030 301 Y HN -0.006 nan 8.280 nan 0.000 0.543 302 L N 1.941 123.254 121.223 0.149 0.000 2.312 302 L HA 0.184 4.523 4.340 -0.001 0.000 0.287 302 L C 0.145 177.084 176.870 0.114 0.000 1.091 302 L CA -0.189 54.751 54.840 0.167 0.000 0.846 302 L CB -0.183 41.924 42.059 0.081 0.000 1.219 302 L HN 0.026 nan 8.230 nan 0.000 0.439 303 D N 3.403 123.888 120.400 0.142 0.000 2.455 303 D HA -0.074 4.566 4.640 -0.001 0.000 0.241 303 D C 0.864 177.203 176.300 0.065 0.000 1.138 303 D CA 0.238 54.294 54.000 0.093 0.000 0.877 303 D CB 1.075 41.935 40.800 0.100 0.000 1.187 303 D HN 0.807 nan 8.370 nan 0.000 0.451 304 E N 2.443 122.669 120.200 0.044 0.000 2.409 304 E HA -0.148 4.201 4.350 -0.001 0.000 0.198 304 E C 0.079 176.699 176.600 0.032 0.000 1.024 304 E CA 0.699 57.118 56.400 0.031 0.000 0.861 304 E CB 0.053 29.764 29.700 0.019 0.000 0.788 304 E HN 0.296 nan 8.360 nan 0.000 0.521 305 N N 1.755 120.478 118.700 0.038 0.000 2.480 305 N HA 0.045 4.784 4.740 -0.001 0.000 0.281 305 N C -0.787 174.749 175.510 0.043 0.000 1.381 305 N CA -0.198 52.872 53.050 0.033 0.000 0.903 305 N CB 0.400 38.903 38.487 0.025 0.000 1.274 305 N HN 0.270 nan 8.380 nan 0.000 0.505 306 N N -0.010 118.724 118.700 0.056 0.000 2.288 306 N HA -0.012 4.727 4.740 -0.001 0.000 0.237 306 N C 0.329 175.881 175.510 0.070 0.000 1.311 306 N CA -0.284 52.808 53.050 0.069 0.000 0.909 306 N CB 0.708 39.242 38.487 0.078 0.000 1.167 306 N HN -0.019 nan 8.380 nan 0.000 0.476 307 L N 0.380 121.657 121.223 0.090 0.000 3.001 307 L HA 0.305 4.644 4.340 -0.001 0.000 0.234 307 L C 1.290 178.261 176.870 0.168 0.000 1.321 307 L CA -0.173 54.736 54.840 0.116 0.000 1.138 307 L CB -0.599 41.541 42.059 0.134 0.000 1.503 307 L HN 0.789 nan 8.230 nan 0.000 0.487 308 M N -0.327 119.353 119.600 0.135 0.000 2.149 308 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 308 M C 2.290 178.680 176.300 0.151 0.000 1.064 308 M CA 2.250 57.645 55.300 0.159 0.000 1.102 308 M CB -0.407 32.273 32.600 0.133 0.000 1.369 308 M HN 0.538 nan 8.290 nan 0.000 0.408 309 S N -0.633 115.137 115.700 0.116 0.000 2.469 309 S HA -0.152 4.317 4.470 -0.001 0.000 0.238 309 S C 1.811 176.465 174.600 0.090 0.000 0.998 309 S CA 0.980 59.228 58.200 0.081 0.000 0.957 309 S CB -1.373 61.860 63.200 0.054 0.000 0.764 309 S HN 0.632 nan 8.310 nan 0.000 0.514 310 F N 2.188 122.132 119.950 -0.009 0.000 2.234 310 F HA 0.291 4.817 4.527 -0.001 0.000 0.296 310 F C 1.659 177.417 175.800 -0.070 0.000 1.089 310 F CA 0.767 58.744 58.000 -0.038 0.000 1.343 310 F CB -0.183 38.820 39.000 0.005 0.000 1.040 310 F HN 0.143 nan 8.300 nan 0.000 0.498 311 L N -1.204 119.988 121.223 -0.053 0.000 2.307 311 L HA 0.132 4.471 4.340 -0.001 0.000 0.211 311 L C 0.794 177.570 176.870 -0.156 0.000 1.099 311 L CA 0.511 55.296 54.840 -0.092 0.000 0.816 311 L CB -0.422 41.743 42.059 0.176 0.000 0.952 311 L HN 0.098 nan 8.230 nan 0.000 0.455 312 S N -0.838 114.812 115.700 -0.084 0.000 2.540 312 S HA 0.364 4.834 4.470 -0.001 0.000 0.275 312 S C 0.070 174.636 174.600 -0.057 0.000 1.123 312 S CA -0.731 57.407 58.200 -0.103 0.000 0.907 312 S CB 1.252 64.458 63.200 0.011 0.000 1.081 312 S HN 0.063 nan 8.310 nan 0.000 0.476 313 N N 2.107 120.762 118.700 -0.076 0.000 2.299 313 N HA 0.098 4.838 4.740 -0.001 0.000 0.187 313 N C -0.410 175.092 175.510 -0.014 0.000 1.099 313 N CA 0.370 53.393 53.050 -0.045 0.000 0.867 313 N CB 0.166 38.617 38.487 -0.060 0.000 0.974 313 N HN 0.763 nan 8.380 nan 0.000 0.477 314 D N -0.955 119.444 120.400 -0.001 0.000 2.891 314 D HA 0.172 4.812 4.640 -0.001 0.000 0.312 314 D C -0.614 175.720 176.300 0.056 0.000 1.354 314 D CA -0.819 53.195 54.000 0.024 0.000 0.838 314 D CB -0.909 39.903 40.800 0.020 0.000 1.117 314 D HN -0.189 nan 8.370 nan 0.000 0.473 315 N N 0.221 118.958 118.700 0.062 0.000 2.735 315 N HA -0.151 4.588 4.740 -0.001 0.000 0.248 315 N C 1.173 176.761 175.510 0.130 0.000 1.083 315 N CA 1.181 54.281 53.050 0.083 0.000 0.703 315 N CB -1.089 37.434 38.487 0.060 0.000 1.005 315 N HN 0.648 nan 8.380 nan 0.000 0.550 316 G N -1.393 107.527 108.800 0.199 0.000 2.213 316 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.236 316 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.236 316 G C 0.974 176.130 174.900 0.428 0.000 0.991 316 G CA 0.635 45.954 45.100 0.365 0.000 0.629 316 G HN 0.461 nan 8.290 nan 0.000 0.517 317 K N 0.426 120.974 120.400 0.246 0.000 2.032 317 K HA 0.011 4.330 4.320 -0.001 0.000 0.209 317 K C 1.509 178.283 176.600 0.290 0.000 1.048 317 K CA 1.791 58.212 56.287 0.223 0.000 0.927 317 K CB -0.233 32.338 32.500 0.118 0.000 0.712 317 K HN 0.726 nan 8.250 nan 0.000 0.441 318 T N -3.111 111.518 114.554 0.124 0.000 2.906 318 T HA 0.259 4.608 4.350 -0.001 0.000 0.295 318 T C -1.236 173.099 174.700 -0.609 0.000 1.075 318 T CA -0.980 61.047 62.100 -0.120 0.000 1.005 318 T CB 1.439 70.255 68.868 -0.087 0.000 1.136 318 T HN 0.025 nan 8.240 nan 0.000 0.498 319 Y N 2.994 122.551 120.300 -1.238 0.000 2.313 319 Y HA 0.361 4.910 4.550 -0.001 0.000 0.332 319 Y C 1.105 176.603 175.900 -0.671 0.000 1.071 319 Y CA -1.821 55.405 58.100 -1.456 0.000 1.169 319 Y CB 1.040 38.636 38.460 -1.441 0.000 1.192 319 Y HN 0.846 nan 8.280 nan 0.000 0.487 320 N N 4.873 123.210 118.700 -0.604 0.000 2.461 320 N HA -0.016 4.723 4.740 -0.001 0.000 0.188 320 N C 0.331 175.409 175.510 -0.720 0.000 1.134 320 N CA 1.096 53.836 53.050 -0.517 0.000 0.878 320 N CB -0.204 38.066 38.487 -0.360 0.000 0.972 320 N HN 0.871 nan 8.380 nan 0.000 0.456 321 L N -2.941 117.315 121.223 -1.611 0.000 4.885 321 L HA -0.219 4.120 4.340 -0.001 0.000 0.404 321 L C -0.597 175.712 176.870 -0.935 0.000 0.970 321 L CA -0.146 53.794 54.840 -1.500 0.000 1.426 321 L CB -2.652 39.062 42.059 -0.575 0.000 1.934 321 L HN 0.202 nan 8.230 nan 0.000 0.613 322 c N 1.582 119.600 118.600 -0.971 0.000 2.637 322 c HA 0.546 5.116 4.570 -0.001 0.000 0.418 322 c C 0.753 174.556 174.090 -0.478 0.000 1.319 322 c CA 0.343 56.118 56.329 -0.924 0.000 1.949 322 c CB -0.269 41.387 42.510 -1.423 0.000 2.639 322 c HN 0.461 nan 8.230 nan 0.000 0.594 323 H N 0.182 118.990 119.070 -0.436 0.000 2.981 323 H HA 0.459 5.015 4.556 -0.001 0.000 0.327 323 H C -1.691 173.531 175.328 -0.177 0.000 1.342 323 H CA -1.047 54.877 56.048 -0.206 0.000 1.123 323 H CB 0.270 30.043 29.762 0.018 0.000 1.851 323 H HN 0.378 nan 8.280 nan 0.000 0.531 324 F N 0.045 120.122 119.950 0.213 0.000 2.384 324 F HA 0.186 4.713 4.527 -0.001 0.000 0.338 324 F C 0.337 176.386 175.800 0.415 0.000 1.103 324 F CA -0.645 57.411 58.000 0.094 0.000 1.157 324 F CB 0.585 39.590 39.000 0.008 0.000 1.167 324 F HN 0.381 nan 8.300 nan 0.000 0.529 325 W N 3.316 124.834 121.300 0.362 0.000 2.529 325 W HA 0.177 4.836 4.660 -0.001 0.000 0.319 325 W C 1.383 178.141 176.519 0.398 0.000 1.362 325 W CA -0.795 56.761 57.345 0.352 0.000 1.348 325 W CB 0.340 29.988 29.460 0.314 0.000 1.403 325 W HN 0.627 nan 8.180 nan 0.000 0.519 326 S N 1.730 117.702 115.700 0.454 0.000 2.555 326 S HA -0.240 4.229 4.470 -0.001 0.000 0.230 326 S C 1.403 176.094 174.600 0.151 0.000 0.978 326 S CA 1.023 59.428 58.200 0.341 0.000 0.934 326 S CB -0.414 62.939 63.200 0.254 0.000 0.766 326 S HN 0.633 nan 8.310 nan 0.000 0.533 327 N N 0.794 119.467 118.700 -0.045 0.000 2.364 327 N HA -0.044 4.696 4.740 -0.001 0.000 0.183 327 N C 0.058 175.639 175.510 0.119 0.000 1.022 327 N CA 0.595 53.591 53.050 -0.090 0.000 0.883 327 N CB -0.415 37.738 38.487 -0.556 0.000 0.965 327 N HN 0.523 nan 8.380 nan 0.000 0.438 328 F N 1.104 121.074 119.950 0.033 0.000 2.382 328 F HA 0.481 5.007 4.527 -0.001 0.000 0.361 328 F C -1.144 174.615 175.800 -0.068 0.000 1.109 328 F CA -1.178 56.750 58.000 -0.120 0.000 1.031 328 F CB 1.023 39.710 39.000 -0.521 0.000 1.234 328 F HN -0.064 nan 8.300 nan 0.000 0.445 329 E N 6.734 126.683 120.200 -0.419 0.000 2.290 329 E HA 0.459 4.809 4.350 -0.001 0.000 0.274 329 E C -1.265 174.898 176.600 -0.729 0.000 0.889 329 E CA -0.641 55.548 56.400 -0.351 0.000 0.760 329 E CB 2.766 32.492 29.700 0.042 0.000 1.206 329 E HN 0.511 nan 8.360 nan 0.000 0.419 330 I N 2.670 122.820 120.570 -0.700 0.000 2.420 330 I HA 0.623 4.792 4.170 -0.001 0.000 0.282 330 I C -0.500 175.381 176.117 -0.394 0.000 1.019 330 I CA -0.331 60.571 61.300 -0.664 0.000 1.130 330 I CB 1.409 38.969 38.000 -0.734 0.000 1.262 330 I HN 0.528 nan 8.210 nan 0.000 0.454 331 A N 5.499 128.035 122.820 -0.473 0.000 2.593 331 A HA 0.537 4.856 4.320 -0.001 0.000 0.290 331 A C -1.234 176.409 177.584 0.098 0.000 1.126 331 A CA -0.738 51.223 52.037 -0.126 0.000 0.695 331 A CB 1.811 20.799 19.000 -0.020 0.000 1.290 331 A HN 0.596 nan 8.150 nan 0.000 0.414 332 N N 1.006 119.692 118.700 -0.023 0.000 2.408 332 N HA 0.220 4.959 4.740 -0.001 0.000 0.257 332 N C 0.717 176.017 175.510 -0.350 0.000 1.064 332 N CA -0.220 52.584 53.050 -0.410 0.000 0.952 332 N CB 0.857 38.920 38.487 -0.706 0.000 1.093 332 N HN 0.602 nan 8.380 nan 0.000 0.490 333 L N 2.994 124.119 121.223 -0.165 0.000 2.189 333 L HA -0.189 4.150 4.340 -0.001 0.000 0.214 333 L C 1.728 178.381 176.870 -0.362 0.000 1.097 333 L CA 0.835 55.595 54.840 -0.133 0.000 0.764 333 L CB -0.254 41.824 42.059 0.032 0.000 0.900 333 L HN 0.558 nan 8.230 nan 0.000 0.436 334 N N 0.042 118.502 118.700 -0.401 0.000 2.519 334 N HA -0.151 4.589 4.740 -0.001 0.000 0.186 334 N C 1.741 176.985 175.510 -0.443 0.000 1.062 334 N CA 0.846 53.676 53.050 -0.368 0.000 0.910 334 N CB -0.008 38.279 38.487 -0.334 0.000 0.958 334 N HN 0.274 nan 8.380 nan 0.000 0.445 335 L N -0.257 120.588 121.223 -0.630 0.000 2.023 335 L HA 0.018 4.358 4.340 -0.001 0.000 0.205 335 L C 1.807 178.240 176.870 -0.729 0.000 1.073 335 L CA 1.429 55.847 54.840 -0.704 0.000 0.745 335 L CB -0.836 40.620 42.059 -1.006 0.000 0.900 335 L HN 0.114 nan 8.230 nan 0.000 0.435 336 W N -0.091 120.724 121.300 -0.809 0.000 2.425 336 W HA -0.079 4.581 4.660 -0.001 0.000 0.277 336 W C 2.383 178.107 176.519 -1.324 0.000 1.231 336 W CA 0.283 56.755 57.345 -1.454 0.000 1.248 336 W CB -0.185 27.949 29.460 -2.210 0.000 1.117 336 W HN 0.047 nan 8.180 nan 0.000 0.568 337 R N 0.755 120.845 120.500 -0.683 0.000 2.275 337 R HA -0.000 4.339 4.340 -0.001 0.000 0.199 337 R C 1.445 177.549 176.300 -0.327 0.000 0.989 337 R CA 0.554 56.419 56.100 -0.393 0.000 1.016 337 R CB -0.279 29.924 30.300 -0.162 0.000 0.918 337 R HN -0.016 nan 8.270 nan 0.000 0.473 338 S N 0.737 116.196 115.700 -0.401 0.000 2.579 338 S HA 0.097 4.566 4.470 -0.001 0.000 0.275 338 S C -1.822 172.483 174.600 -0.493 0.000 1.345 338 S CA -1.215 56.647 58.200 -0.564 0.000 1.031 338 S CB 1.167 64.092 63.200 -0.459 0.000 0.892 338 S HN -0.198 nan 8.310 nan 0.000 0.529 339 P HA -0.060 nan 4.420 nan 0.000 0.215 339 P C 1.699 178.695 177.300 -0.507 0.000 1.153 339 P CA 1.952 64.816 63.100 -0.393 0.000 0.853 339 P CB -0.258 31.275 31.700 -0.278 0.000 0.788 340 A N -1.199 121.075 122.820 -0.910 0.000 1.873 340 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 340 A C 2.328 179.552 177.584 -0.600 0.000 1.193 340 A CA 1.903 53.079 52.037 -1.434 0.000 0.629 340 A CB -1.992 16.058 19.000 -1.585 0.000 0.826 340 A HN 0.184 nan 8.150 nan 0.000 0.447 341 Y N 0.257 120.359 120.300 -0.329 0.000 2.220 341 Y HA -0.127 4.423 4.550 -0.001 0.000 0.291 341 Y C 2.561 178.512 175.900 0.085 0.000 1.129 341 Y CA 1.797 59.948 58.100 0.084 0.000 1.161 341 Y CB -0.250 38.274 38.460 0.106 0.000 0.997 341 Y HN 0.256 nan 8.280 nan 0.000 0.522 342 R N 0.196 120.691 120.500 -0.007 0.000 2.083 342 R HA -0.214 4.125 4.340 -0.001 0.000 0.237 342 R C 2.149 178.476 176.300 0.045 0.000 1.137 342 R CA 2.151 58.297 56.100 0.077 0.000 0.951 342 R CB -0.373 29.983 30.300 0.094 0.000 0.851 342 R HN 0.443 nan 8.270 nan 0.000 0.434 343 E N -0.530 119.684 120.200 0.023 0.000 2.077 343 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 343 E C 1.723 178.291 176.600 -0.053 0.000 0.989 343 E CA 1.233 57.707 56.400 0.123 0.000 0.800 343 E CB -0.194 29.707 29.700 0.335 0.000 0.746 343 E HN 0.310 nan 8.360 nan 0.000 0.452 344 Y N 0.524 120.498 120.300 -0.543 0.000 2.128 344 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 344 Y C 1.978 177.560 175.900 -0.530 0.000 1.154 344 Y CA 1.530 58.993 58.100 -1.062 0.000 1.149 344 Y CB -0.612 37.429 38.460 -0.698 0.000 0.976 344 Y HN 0.083 nan 8.280 nan 0.000 0.505 345 F N 1.290 120.828 119.950 -0.686 0.000 2.095 345 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 345 F C 2.173 177.843 175.800 -0.217 0.000 1.104 345 F CA 2.258 59.941 58.000 -0.528 0.000 1.232 345 F CB -0.766 37.988 39.000 -0.409 0.000 0.987 345 F HN 0.058 nan 8.300 nan 0.000 0.475 346 D N -0.290 119.961 120.400 -0.248 0.000 2.133 346 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 346 D C 2.248 178.476 176.300 -0.120 0.000 0.997 346 D CA 2.055 55.962 54.000 -0.156 0.000 0.840 346 D CB -0.495 40.341 40.800 0.060 0.000 0.947 346 D HN 0.327 nan 8.370 nan 0.000 0.452 347 T N 1.248 115.705 114.554 -0.163 0.000 2.708 347 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 347 T C 2.241 176.866 174.700 -0.125 0.000 1.037 347 T CA 0.534 62.578 62.100 -0.092 0.000 1.146 347 T CB -0.207 68.631 68.868 -0.051 0.000 0.865 347 T HN 0.133 nan 8.240 nan 0.000 0.435 348 L N 0.744 121.786 121.223 -0.301 0.000 2.046 348 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 348 L C 2.562 179.396 176.870 -0.060 0.000 1.077 348 L CA 1.306 56.042 54.840 -0.174 0.000 0.747 348 L CB -0.617 41.215 42.059 -0.378 0.000 0.896 348 L HN 0.195 nan 8.230 nan 0.000 0.432 349 D N -0.439 119.821 120.400 -0.233 0.000 2.123 349 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 349 D C 2.056 178.439 176.300 0.138 0.000 0.992 349 D CA 1.456 55.428 54.000 -0.046 0.000 0.833 349 D CB 0.055 40.628 40.800 -0.378 0.000 0.954 349 D HN 0.353 nan 8.370 nan 0.000 0.455 350 H N -0.747 118.282 119.070 -0.068 0.000 2.470 350 H HA 0.060 4.615 4.556 -0.001 0.000 0.289 350 H C 1.899 177.196 175.328 -0.052 0.000 1.033 350 H CA 0.892 56.759 56.048 -0.301 0.000 1.331 350 H CB 0.215 29.666 29.762 -0.518 0.000 1.414 350 H HN 0.067 nan 8.280 nan 0.000 0.545 351 Q N 0.129 119.993 119.800 0.106 0.000 2.079 351 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 351 Q C 1.397 177.449 176.000 0.087 0.000 0.974 351 Q CA 1.495 57.371 55.803 0.122 0.000 0.840 351 Q CB 0.091 28.944 28.738 0.192 0.000 0.898 351 Q HN 0.675 nan 8.270 nan 0.000 0.430 352 G N -1.900 106.874 108.800 -0.043 0.000 2.218 352 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 352 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 352 G C 0.963 175.471 174.900 -0.654 0.000 0.994 352 G CA 0.537 45.488 45.100 -0.247 0.000 0.637 352 G HN 0.567 nan 8.290 nan 0.000 0.505 353 G N 0.595 108.643 108.800 -1.254 0.000 2.507 353 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.221 353 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.221 353 G C 1.474 175.365 174.900 -1.681 0.000 1.119 353 G CA 1.693 45.311 45.100 -2.470 0.000 0.751 353 G HN 0.510 nan 8.290 nan 0.000 0.574 354 F N -0.409 119.016 119.950 -0.874 0.000 2.269 354 F HA 0.133 4.659 4.527 -0.001 0.000 0.301 354 F C 1.944 177.178 175.800 -0.943 0.000 1.082 354 F CA 0.659 58.223 58.000 -0.727 0.000 1.360 354 F CB -0.256 38.277 39.000 -0.777 0.000 1.041 354 F HN 0.142 nan 8.300 nan 0.000 0.512 355 F N -3.680 116.116 119.950 -0.256 0.000 2.592 355 F HA 0.106 4.632 4.527 -0.001 0.000 0.280 355 F C 1.545 177.281 175.800 -0.107 0.000 1.083 355 F CA -0.071 57.812 58.000 -0.195 0.000 1.365 355 F CB -0.889 37.972 39.000 -0.233 0.000 1.100 355 F HN -0.208 nan 8.300 nan 0.000 0.633 356 Y N 0.567 120.862 120.300 -0.008 0.000 2.544 356 Y HA 0.166 4.715 4.550 -0.001 0.000 0.286 356 Y C 1.016 176.872 175.900 -0.073 0.000 1.141 356 Y CA -0.348 57.732 58.100 -0.033 0.000 1.299 356 Y CB -0.702 37.723 38.460 -0.058 0.000 1.030 356 Y HN 0.137 nan 8.280 nan 0.000 0.543 357 E N -0.758 119.397 120.200 -0.075 0.000 3.489 357 E HA 0.414 4.763 4.350 -0.001 0.000 0.155 357 E C -0.094 176.509 176.600 0.004 0.000 0.892 357 E CA -0.893 55.477 56.400 -0.048 0.000 0.997 357 E CB 1.220 30.798 29.700 -0.204 0.000 1.900 357 E HN -0.236 nan 8.360 nan 0.000 0.372 358 R N 0.900 121.424 120.500 0.040 0.000 2.533 358 R HA 0.116 4.455 4.340 -0.001 0.000 0.268 358 R C -1.479 174.997 176.300 0.294 0.000 1.303 358 R CA -0.347 55.863 56.100 0.184 0.000 1.429 358 R CB 0.257 30.764 30.300 0.346 0.000 1.361 358 R HN 0.333 nan 8.270 nan 0.000 0.745 359 W N 1.014 122.325 121.300 0.017 0.000 2.417 359 W HA 0.196 4.855 4.660 -0.002 0.000 0.332 359 W C 1.004 177.605 176.519 0.137 0.000 1.413 359 W CA -0.086 57.251 57.345 -0.012 0.000 1.299 359 W CB -0.103 29.153 29.460 -0.341 0.000 1.304 359 W HN 0.331 nan 8.180 nan 0.000 0.565 360 G N 2.837 111.816 108.800 0.297 0.000 2.504 360 G HA2 0.126 4.085 3.960 -0.001 0.000 0.288 360 G HA3 0.126 4.085 3.960 -0.001 0.000 0.288 360 G C 0.789 175.767 174.900 0.130 0.000 1.182 360 G CA -0.428 44.783 45.100 0.185 0.000 0.894 360 G HN 0.544 nan 8.290 nan 0.000 0.521 361 D N 0.107 120.500 120.400 -0.011 0.000 2.269 361 D HA -0.072 4.567 4.640 -0.001 0.000 0.208 361 D C 2.162 178.318 176.300 -0.240 0.000 0.963 361 D CA 0.848 54.734 54.000 -0.189 0.000 0.864 361 D CB -0.075 40.465 40.800 -0.433 0.000 0.936 361 D HN 0.337 nan 8.370 nan 0.000 0.505 362 A N 2.639 125.439 122.820 -0.035 0.000 1.845 362 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 362 A C 0.226 177.915 177.584 0.175 0.000 1.195 362 A CA 1.826 53.966 52.037 0.171 0.000 0.616 362 A CB -1.592 17.640 19.000 0.386 0.000 0.832 362 A HN 0.271 nan 8.150 nan 0.000 0.443 363 P HA -0.077 nan 4.420 nan 0.000 0.218 363 P C 1.602 178.949 177.300 0.079 0.000 1.149 363 P CA 1.381 64.482 63.100 0.002 0.000 0.817 363 P CB -0.201 31.420 31.700 -0.131 0.000 0.785 364 V N 0.513 120.471 119.914 0.073 0.000 2.270 364 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 364 V C 2.604 178.928 176.094 0.384 0.000 1.043 364 V CA 1.906 64.309 62.300 0.172 0.000 1.014 364 V CB -1.660 30.275 31.823 0.187 0.000 0.645 364 V HN 0.217 nan 8.190 nan 0.000 0.447 365 H N -0.324 118.864 119.070 0.197 0.000 2.387 365 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 365 H C 2.521 177.983 175.328 0.224 0.000 1.099 365 H CA 1.377 57.524 56.048 0.166 0.000 1.315 365 H CB 0.110 29.955 29.762 0.138 0.000 1.380 365 H HN 0.404 nan 8.280 nan 0.000 0.513 366 S N 0.483 116.394 115.700 0.352 0.000 2.357 366 S HA -0.096 4.373 4.470 -0.001 0.000 0.221 366 S C 2.231 176.911 174.600 0.134 0.000 1.031 366 S CA 0.750 59.115 58.200 0.275 0.000 0.982 366 S CB -0.106 63.221 63.200 0.213 0.000 0.853 366 S HN 0.276 nan 8.310 nan 0.000 0.458 367 I N 1.872 122.486 120.570 0.074 0.000 2.208 367 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 367 I C 2.699 178.604 176.117 -0.353 0.000 1.097 367 I CA 1.158 62.403 61.300 -0.092 0.000 1.363 367 I CB -0.463 37.456 38.000 -0.135 0.000 1.051 367 I HN 0.278 nan 8.210 nan 0.000 0.413 368 A N 0.618 123.255 122.820 -0.306 0.000 1.873 368 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 368 A C 2.542 179.861 177.584 -0.441 0.000 1.186 368 A CA 1.733 53.349 52.037 -0.703 0.000 0.616 368 A CB -0.807 18.320 19.000 0.211 0.000 0.823 368 A HN 0.417 nan 8.150 nan 0.000 0.442 369 A N -0.083 122.663 122.820 -0.122 0.000 1.877 369 A HA 0.187 4.506 4.320 -0.001 0.000 0.216 369 A C 2.476 180.026 177.584 -0.056 0.000 1.186 369 A CA 2.037 53.991 52.037 -0.138 0.000 0.620 369 A CB -1.068 17.734 19.000 -0.330 0.000 0.822 369 A HN 1.111 nan 8.150 nan 0.000 0.443 370 A N -0.974 121.854 122.820 0.014 0.000 2.125 370 A HA 0.126 4.445 4.320 -0.001 0.000 0.219 370 A C 1.996 179.592 177.584 0.020 0.000 1.156 370 A CA 1.418 53.505 52.037 0.084 0.000 0.671 370 A CB -0.386 18.734 19.000 0.201 0.000 0.794 370 A HN 0.482 nan 8.150 nan 0.000 0.459 371 L N -2.949 118.199 121.223 -0.125 0.000 2.467 371 L HA 0.182 4.522 4.340 -0.001 0.000 0.213 371 L C 1.602 178.549 176.870 0.128 0.000 1.053 371 L CA 0.158 54.949 54.840 -0.082 0.000 0.847 371 L CB -0.154 41.749 42.059 -0.260 0.000 1.075 371 L HN 0.253 nan 8.230 nan 0.000 0.479 372 F N 0.649 120.596 119.950 -0.004 0.000 2.710 372 F HA 0.241 4.768 4.527 -0.001 0.000 0.298 372 F C 0.850 176.647 175.800 -0.005 0.000 1.137 372 F CA -0.041 57.959 58.000 0.000 0.000 1.444 372 F CB -0.523 38.461 39.000 -0.026 0.000 1.111 372 F HN -0.106 nan 8.300 nan 0.000 0.580 373 L N -0.494 120.825 121.223 0.160 0.000 2.323 373 L HA 0.468 4.807 4.340 -0.001 0.000 0.265 373 L C -2.437 174.480 176.870 0.078 0.000 1.012 373 L CA -2.281 52.615 54.840 0.093 0.000 0.820 373 L CB 1.787 43.877 42.059 0.052 0.000 1.334 373 L HN -0.371 nan 8.230 nan 0.000 0.427 374 P HA 0.038 nan 4.420 nan 0.000 0.268 374 P C -0.251 177.082 177.300 0.055 0.000 1.204 374 P CA -0.304 62.828 63.100 0.054 0.000 0.768 374 P CB 0.461 32.190 31.700 0.048 0.000 0.842 375 K N 2.391 122.819 120.400 0.047 0.000 2.442 375 K HA -0.156 4.163 4.320 -0.001 0.000 0.198 375 K C 0.540 177.167 176.600 0.046 0.000 1.044 375 K CA 1.414 57.730 56.287 0.047 0.000 0.948 375 K CB -0.425 32.090 32.500 0.025 0.000 0.762 375 K HN 0.361 nan 8.250 nan 0.000 0.472 376 D N 0.764 121.186 120.400 0.036 0.000 2.328 376 D HA -0.043 4.596 4.640 -0.001 0.000 0.226 376 D C 0.778 177.106 176.300 0.047 0.000 1.066 376 D CA 0.146 54.164 54.000 0.031 0.000 0.861 376 D CB 0.262 41.064 40.800 0.005 0.000 0.912 376 D HN 0.070 nan 8.370 nan 0.000 0.521 377 K N 0.227 120.671 120.400 0.074 0.000 2.374 377 K HA 0.260 4.579 4.320 -0.001 0.000 0.196 377 K C 0.645 177.325 176.600 0.133 0.000 1.023 377 K CA -0.159 56.187 56.287 0.098 0.000 1.103 377 K CB 1.207 33.774 32.500 0.111 0.000 0.848 377 K HN 0.315 nan 8.250 nan 0.000 0.528 378 I N 0.915 121.575 120.570 0.149 0.000 2.392 378 I HA 0.146 4.316 4.170 -0.001 0.000 0.295 378 I C -0.498 175.774 176.117 0.258 0.000 0.985 378 I CA -0.840 60.587 61.300 0.211 0.000 1.221 378 I CB 1.150 39.274 38.000 0.206 0.000 1.366 378 I HN 0.005 nan 8.210 nan 0.000 0.467 379 H N 5.541 124.648 119.070 0.061 0.000 2.667 379 H HA 0.343 4.898 4.556 -0.001 0.000 0.353 379 H C -1.604 173.419 175.328 -0.509 0.000 1.072 379 H CA -0.570 55.392 56.048 -0.144 0.000 1.214 379 H CB 1.418 31.026 29.762 -0.257 0.000 1.600 379 H HN 0.443 nan 8.280 nan 0.000 0.527 380 Y N 5.708 125.182 120.300 -1.377 0.000 2.367 380 Y HA 0.285 4.834 4.550 -0.001 0.000 0.342 380 Y C -1.338 173.656 175.900 -1.509 0.000 0.979 380 Y CA -1.548 55.522 58.100 -1.717 0.000 1.161 380 Y CB 0.103 37.821 38.460 -1.238 0.000 1.155 380 Y HN 0.630 nan 8.280 nan 0.000 0.503 381 F N 5.235 124.341 119.950 -1.408 0.000 2.652 381 F HA 0.094 4.621 4.527 -0.001 0.000 0.352 381 F C 1.712 176.756 175.800 -1.261 0.000 1.259 381 F CA 0.233 57.593 58.000 -1.067 0.000 1.249 381 F CB -0.159 38.421 39.000 -0.699 0.000 1.628 381 F HN 0.675 nan 8.300 nan 0.000 0.654 382 S N -0.872 114.022 115.700 -1.342 0.000 2.469 382 S HA -0.200 4.269 4.470 -0.001 0.000 0.238 382 S C 1.552 175.969 174.600 -0.305 0.000 0.998 382 S CA 1.268 58.932 58.200 -0.894 0.000 0.957 382 S CB -0.295 62.664 63.200 -0.402 0.000 0.764 382 S HN 0.667 nan 8.310 nan 0.000 0.514 383 D N 0.731 120.994 120.400 -0.229 0.000 2.354 383 D HA 0.089 4.728 4.640 -0.001 0.000 0.209 383 D C 0.464 176.735 176.300 -0.048 0.000 1.015 383 D CA -0.150 53.808 54.000 -0.070 0.000 0.867 383 D CB -0.182 40.603 40.800 -0.025 0.000 0.933 383 D HN 0.449 nan 8.370 nan 0.000 0.520 384 I N 1.953 122.450 120.570 -0.123 0.000 2.291 384 I HA 0.257 4.427 4.170 -0.001 0.000 0.292 384 I C 0.842 176.956 176.117 -0.006 0.000 1.064 384 I CA -0.684 60.544 61.300 -0.120 0.000 1.269 384 I CB 1.392 39.191 38.000 -0.336 0.000 1.418 384 I HN -0.124 nan 8.210 nan 0.000 0.485 385 G N 5.982 114.854 108.800 0.119 0.000 2.365 385 G HA2 0.209 4.168 3.960 -0.001 0.000 0.249 385 G HA3 0.209 4.168 3.960 -0.001 0.000 0.249 385 G C -1.244 173.887 174.900 0.386 0.000 1.288 385 G CA 0.179 45.453 45.100 0.290 0.000 0.887 385 G HN 0.567 nan 8.290 nan 0.000 0.524 386 Y N 1.734 122.212 120.300 0.297 0.000 2.558 386 Y HA 0.551 5.101 4.550 -0.001 0.000 0.333 386 Y C -1.296 174.782 175.900 0.296 0.000 1.125 386 Y CA -1.302 56.899 58.100 0.168 0.000 1.039 386 Y CB 1.961 40.469 38.460 0.080 0.000 1.331 386 Y HN 0.780 nan 8.280 nan 0.000 0.456 387 H N 4.555 123.155 119.070 -0.783 0.000 2.782 387 H HA 0.419 4.974 4.556 -0.001 0.000 0.347 387 H C -2.013 172.891 175.328 -0.708 0.000 1.038 387 H CA -0.488 55.253 56.048 -0.511 0.000 1.255 387 H CB 1.030 30.593 29.762 -0.332 0.000 1.623 387 H HN 0.752 nan 8.280 nan 0.000 0.525 388 H N 6.003 124.556 119.070 -0.862 0.000 2.744 388 H HA 0.325 4.881 4.556 -0.001 0.000 0.339 388 H C -2.989 172.013 175.328 -0.542 0.000 1.004 388 H CA -2.295 53.433 56.048 -0.533 0.000 1.257 388 H CB 2.042 31.622 29.762 -0.303 0.000 1.552 388 H HN 0.535 nan 8.280 nan 0.000 0.522 389 P HA -0.001 nan 4.420 nan 0.000 0.264 389 P C -2.274 174.987 177.300 -0.065 0.000 1.183 389 P CA -0.709 62.182 63.100 -0.348 0.000 0.763 389 P CB 0.522 32.133 31.700 -0.148 0.000 0.807 390 P HA 0.180 nan 4.420 nan 0.000 0.276 390 P C -1.074 175.951 177.300 -0.460 0.000 1.585 390 P CA 0.038 62.916 63.100 -0.371 0.000 1.162 390 P CB 0.379 31.818 31.700 -0.436 0.000 1.556 391 Y N -0.146 120.126 120.300 -0.046 0.000 2.468 391 Y HA 0.538 5.087 4.550 -0.001 0.000 0.342 391 Y C 0.546 176.505 175.900 0.099 0.000 1.021 391 Y CA -1.083 56.921 58.100 -0.161 0.000 1.079 391 Y CB 1.058 39.039 38.460 -0.799 0.000 1.226 391 Y HN -0.195 nan 8.280 nan 0.000 0.460 392 D N 0.745 121.402 120.400 0.428 0.000 2.269 392 D HA 0.219 4.859 4.640 -0.001 0.000 0.244 392 D C -0.997 175.550 176.300 0.412 0.000 0.992 392 D CA -0.624 53.666 54.000 0.484 0.000 0.894 392 D CB 1.886 42.966 40.800 0.466 0.000 1.248 392 D HN 0.478 nan 8.370 nan 0.000 0.468 393 N N 0.403 119.351 118.700 0.414 0.000 2.524 393 N HA 0.288 5.028 4.740 -0.001 0.000 0.261 393 N C -1.880 173.803 175.510 0.289 0.000 0.998 393 N CA -0.462 52.777 53.050 0.316 0.000 0.915 393 N CB 0.680 39.340 38.487 0.289 0.000 1.187 393 N HN 0.250 nan 8.380 nan 0.000 0.507 394 c N 5.569 124.302 118.600 0.222 0.000 2.322 394 c HA 0.598 5.167 4.570 -0.001 0.000 0.324 394 c C -2.419 171.797 174.090 0.211 0.000 1.249 394 c CA -1.895 54.555 56.329 0.203 0.000 1.453 394 c CB 0.489 43.092 42.510 0.154 0.000 2.145 394 c HN 0.651 nan 8.230 nan 0.000 0.466 395 P HA 0.022 nan 4.420 nan 0.000 0.258 395 P C 0.540 177.984 177.300 0.241 0.000 1.172 395 P CA 0.757 63.981 63.100 0.206 0.000 0.762 395 P CB 0.298 32.113 31.700 0.192 0.000 0.764 396 L N 1.477 122.812 121.223 0.187 0.000 2.307 396 L HA 0.050 4.389 4.340 -0.001 0.000 0.211 396 L C 1.114 178.063 176.870 0.131 0.000 1.099 396 L CA 0.514 55.454 54.840 0.167 0.000 0.816 396 L CB -0.281 41.895 42.059 0.195 0.000 0.952 396 L HN 0.361 nan 8.230 nan 0.000 0.455 397 D N 1.320 121.803 120.400 0.137 0.000 2.363 397 D HA -0.042 4.597 4.640 -0.001 0.000 0.263 397 D C 0.996 177.373 176.300 0.129 0.000 1.258 397 D CA 0.142 54.209 54.000 0.112 0.000 0.907 397 D CB 1.046 41.904 40.800 0.097 0.000 1.107 397 D HN -0.089 nan 8.370 nan 0.000 0.495 398 K N 3.469 123.924 120.400 0.091 0.000 2.113 398 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 398 K C 1.557 178.243 176.600 0.144 0.000 1.047 398 K CA 1.216 57.559 56.287 0.093 0.000 0.928 398 K CB 0.038 32.563 32.500 0.041 0.000 0.716 398 K HN 0.632 nan 8.250 nan 0.000 0.446 399 E N 0.302 120.566 120.200 0.107 0.000 2.072 399 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 399 E C 2.109 178.772 176.600 0.106 0.000 0.985 399 E CA 0.788 57.245 56.400 0.095 0.000 0.801 399 E CB 0.041 29.780 29.700 0.064 0.000 0.750 399 E HN -0.016 nan 8.360 nan 0.000 0.452 400 V N 0.737 120.717 119.914 0.111 0.000 2.358 400 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 400 V C 2.043 178.213 176.094 0.128 0.000 1.047 400 V CA 1.646 64.005 62.300 0.098 0.000 1.035 400 V CB -0.508 31.363 31.823 0.080 0.000 0.658 400 V HN 0.303 nan 8.190 nan 0.000 0.452 401 Y N 1.617 121.947 120.300 0.049 0.000 2.181 401 Y HA -0.254 4.295 4.550 -0.001 0.000 0.288 401 Y C 2.232 178.163 175.900 0.053 0.000 1.146 401 Y CA 2.371 60.503 58.100 0.054 0.000 1.164 401 Y CB -0.346 38.146 38.460 0.053 0.000 0.982 401 Y HN 0.378 nan 8.280 nan 0.000 0.515 402 N N -1.235 117.620 118.700 0.257 0.000 2.290 402 N HA -0.111 4.628 4.740 -0.001 0.000 0.179 402 N C 1.771 177.319 175.510 0.064 0.000 1.016 402 N CA 0.970 54.116 53.050 0.160 0.000 0.871 402 N CB -0.089 38.509 38.487 0.185 0.000 0.987 402 N HN 0.130 nan 8.380 nan 0.000 0.431 403 S N 0.741 116.480 115.700 0.065 0.000 2.423 403 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 403 S C 1.017 175.637 174.600 0.033 0.000 1.014 403 S CA 0.782 59.011 58.200 0.049 0.000 0.965 403 S CB -0.063 63.169 63.200 0.054 0.000 0.785 403 S HN 0.373 nan 8.310 nan 0.000 0.495 404 N N 1.684 120.391 118.700 0.013 0.000 2.235 404 N HA 0.135 4.874 4.740 -0.001 0.000 0.209 404 N C -0.663 174.819 175.510 -0.048 0.000 1.122 404 N CA -0.033 53.018 53.050 0.001 0.000 0.845 404 N CB 0.044 38.540 38.487 0.015 0.000 1.004 404 N HN 0.271 nan 8.380 nan 0.000 0.499 405 N N 0.712 119.368 118.700 -0.073 0.000 2.714 405 N HA -0.167 4.572 4.740 -0.001 0.000 0.252 405 N C -0.345 175.055 175.510 -0.183 0.000 1.014 405 N CA 0.546 53.537 53.050 -0.097 0.000 0.735 405 N CB -2.037 36.436 38.487 -0.023 0.000 0.924 405 N HN 0.292 nan 8.380 nan 0.000 0.540 406 c N 0.499 118.834 118.600 -0.442 0.000 2.634 406 c HA -0.006 4.564 4.570 -0.001 0.000 0.417 406 c C 1.932 175.823 174.090 -0.332 0.000 1.334 406 c CA -0.103 55.930 56.329 -0.492 0.000 1.829 406 c CB 0.046 41.963 42.510 -0.989 0.000 2.665 406 c HN 0.422 nan 8.230 nan 0.000 0.614 407 E N 0.080 120.252 120.200 -0.046 0.000 2.501 407 E HA 0.088 4.437 4.350 -0.001 0.000 0.201 407 E C 0.468 177.060 176.600 -0.013 0.000 1.016 407 E CA -0.183 56.262 56.400 0.075 0.000 0.920 407 E CB 0.222 30.062 29.700 0.232 0.000 1.023 407 E HN 0.863 nan 8.360 nan 0.000 0.474 408 c N 0.041 118.471 118.600 -0.285 0.000 2.335 408 c HA 0.461 5.030 4.570 -0.001 0.000 0.363 408 c C 0.210 174.253 174.090 -0.078 0.000 1.198 408 c CA -1.276 54.673 56.329 -0.633 0.000 2.279 408 c CB 0.972 42.722 42.510 -1.266 0.000 2.334 408 c HN 0.070 nan 8.230 nan 0.000 0.559 409 D N 1.448 121.794 120.400 -0.089 0.000 2.347 409 D HA 0.158 4.797 4.640 -0.001 0.000 0.235 409 D C 0.929 177.265 176.300 0.060 0.000 1.149 409 D CA 0.195 54.209 54.000 0.025 0.000 0.850 409 D CB 1.264 42.079 40.800 0.024 0.000 1.061 409 D HN 0.653 nan 8.370 nan 0.000 0.487 410 Q N 1.530 121.356 119.800 0.044 0.000 2.248 410 Q HA -0.126 4.213 4.340 -0.001 0.000 0.208 410 Q C 1.907 178.047 176.000 0.233 0.000 0.984 410 Q CA 1.134 56.998 55.803 0.101 0.000 0.875 410 Q CB 0.037 28.746 28.738 -0.049 0.000 0.910 410 Q HN 0.549 nan 8.270 nan 0.000 0.433 411 G N 0.632 109.505 108.800 0.122 0.000 2.559 411 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 411 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 411 G C 1.108 176.144 174.900 0.227 0.000 1.126 411 G CA 0.360 45.516 45.100 0.093 0.000 0.778 411 G HN 0.202 nan 8.290 nan 0.000 0.543 412 N N 0.420 119.283 118.700 0.272 0.000 2.204 412 N HA 0.079 4.818 4.740 -0.001 0.000 0.219 412 N C -0.365 175.372 175.510 0.378 0.000 1.151 412 N CA -0.312 52.924 53.050 0.310 0.000 0.867 412 N CB 0.458 39.073 38.487 0.214 0.000 1.043 412 N HN 0.244 nan 8.380 nan 0.000 0.516 413 D N -0.293 120.354 120.400 0.411 0.000 2.488 413 D HA -0.118 4.521 4.640 -0.001 0.000 0.238 413 D C 0.759 177.173 176.300 0.190 0.000 1.138 413 D CA 0.127 54.262 54.000 0.226 0.000 0.873 413 D CB 0.436 41.262 40.800 0.042 0.000 1.183 413 D HN -0.001 nan 8.370 nan 0.000 0.458 414 F N 2.510 122.455 119.950 -0.009 0.000 2.530 414 F HA -0.003 4.524 4.527 -0.001 0.000 0.292 414 F C 2.147 177.796 175.800 -0.251 0.000 1.109 414 F CA 0.622 58.574 58.000 -0.081 0.000 1.450 414 F CB -0.469 38.477 39.000 -0.090 0.000 1.114 414 F HN 0.434 nan 8.300 nan 0.000 0.560 415 T N 0.876 115.236 114.554 -0.324 0.000 2.656 415 T HA -0.337 4.013 4.350 -0.001 0.000 0.262 415 T C 1.439 175.546 174.700 -0.987 0.000 1.070 415 T CA 2.443 64.130 62.100 -0.689 0.000 1.160 415 T CB -0.889 67.526 68.868 -0.754 0.000 0.855 415 T HN 0.245 nan 8.240 nan 0.000 0.456 416 F N 1.597 121.268 119.950 -0.466 0.000 2.693 416 F HA 0.306 4.833 4.527 -0.001 0.000 0.303 416 F C 1.315 177.041 175.800 -0.123 0.000 1.097 416 F CA -0.572 57.278 58.000 -0.250 0.000 1.330 416 F CB -0.362 38.583 39.000 -0.092 0.000 1.067 416 F HN 0.130 nan 8.300 nan 0.000 0.565 417 Q N -0.192 119.500 119.800 -0.180 0.000 2.454 417 Q HA 0.150 4.490 4.340 -0.001 0.000 0.247 417 Q C 1.746 177.658 176.000 -0.147 0.000 1.028 417 Q CA 0.368 56.118 55.803 -0.088 0.000 0.910 417 Q CB 0.769 29.428 28.738 -0.132 0.000 1.276 417 Q HN 0.402 nan 8.270 nan 0.000 0.489 418 G N 0.574 109.370 108.800 -0.007 0.000 2.469 418 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.219 418 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.219 418 G C 0.969 175.881 174.900 0.020 0.000 1.150 418 G CA 0.739 45.851 45.100 0.020 0.000 0.763 418 G HN 0.693 nan 8.290 nan 0.000 0.561 419 Y N 1.277 121.485 120.300 -0.155 0.000 2.561 419 Y HA 0.277 4.826 4.550 -0.001 0.000 0.291 419 Y C 1.938 177.774 175.900 -0.106 0.000 1.141 419 Y CA -0.183 57.863 58.100 -0.090 0.000 1.303 419 Y CB -0.244 38.225 38.460 0.016 0.000 1.015 419 Y HN 0.194 nan 8.280 nan 0.000 0.547 420 S N -1.655 113.663 115.700 -0.636 0.000 2.655 420 S HA 0.142 4.611 4.470 -0.001 0.000 0.265 420 S C 0.584 174.859 174.600 -0.542 0.000 1.240 420 S CA -0.369 57.259 58.200 -0.954 0.000 0.986 420 S CB 0.706 62.964 63.200 -1.570 0.000 0.985 420 S HN 0.226 nan 8.310 nan 0.000 0.562 421 c N 2.141 120.426 118.600 -0.526 0.000 2.863 421 c HA 0.422 4.991 4.570 -0.001 0.000 0.284 421 c C 2.065 176.068 174.090 -0.145 0.000 1.426 421 c CA -0.578 55.506 56.329 -0.409 0.000 1.782 421 c CB -1.004 41.167 42.510 -0.565 0.000 2.554 421 c HN 0.993 nan 8.230 nan 0.000 0.566 422 G N 1.322 109.928 108.800 -0.323 0.000 2.418 422 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 422 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 422 G C 1.678 176.499 174.900 -0.133 0.000 1.158 422 G CA 1.028 45.880 45.100 -0.412 0.000 0.771 422 G HN 0.606 nan 8.290 nan 0.000 0.545 423 K N 0.377 120.743 120.400 -0.057 0.000 2.009 423 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 423 K C 2.431 179.093 176.600 0.102 0.000 1.049 423 K CA 1.771 58.124 56.287 0.109 0.000 0.929 423 K CB -0.179 32.394 32.500 0.121 0.000 0.714 423 K HN 0.200 nan 8.250 nan 0.000 0.440 424 E N -0.252 119.990 120.200 0.069 0.000 2.097 424 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 424 E C 1.749 178.509 176.600 0.266 0.000 1.000 424 E CA 1.658 58.108 56.400 0.084 0.000 0.804 424 E CB -0.393 29.256 29.700 -0.085 0.000 0.740 424 E HN 0.459 nan 8.360 nan 0.000 0.454 425 Y N -0.613 119.867 120.300 0.300 0.000 2.163 425 Y HA -0.246 4.304 4.550 -0.001 0.000 0.288 425 Y C 1.787 177.767 175.900 0.134 0.000 1.136 425 Y CA 1.433 59.693 58.100 0.268 0.000 1.147 425 Y CB -0.376 38.181 38.460 0.162 0.000 0.987 425 Y HN 0.049 nan 8.280 nan 0.000 0.509 426 Y N 0.930 121.233 120.300 0.005 0.000 2.181 426 Y HA -0.251 4.298 4.550 -0.001 0.000 0.288 426 Y C 2.300 178.114 175.900 -0.143 0.000 1.146 426 Y CA 1.958 60.014 58.100 -0.073 0.000 1.164 426 Y CB -0.548 37.943 38.460 0.053 0.000 0.982 426 Y HN 0.209 nan 8.280 nan 0.000 0.515 427 D N -0.760 119.666 120.400 0.043 0.000 2.144 427 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 427 D C 2.233 178.503 176.300 -0.051 0.000 0.978 427 D CA 1.302 55.290 54.000 -0.020 0.000 0.833 427 D CB -0.484 40.307 40.800 -0.014 0.000 0.961 427 D HN 0.334 nan 8.370 nan 0.000 0.470 428 A N 0.609 123.392 122.820 -0.061 0.000 1.969 428 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 428 A C 1.964 179.460 177.584 -0.147 0.000 1.169 428 A CA 1.042 53.041 52.037 -0.064 0.000 0.635 428 A CB -0.176 18.832 19.000 0.014 0.000 0.810 428 A HN 0.062 nan 8.150 nan 0.000 0.445 429 Q N -1.385 118.239 119.800 -0.293 0.000 2.403 429 Q HA 0.142 4.481 4.340 -0.001 0.000 0.203 429 Q C 1.148 177.036 176.000 -0.187 0.000 0.932 429 Q CA 0.691 56.311 55.803 -0.304 0.000 0.945 429 Q CB 0.163 28.570 28.738 -0.551 0.000 1.045 429 Q HN 0.909 nan 8.270 nan 0.000 0.511 430 G N 1.490 110.209 108.800 -0.135 0.000 2.179 430 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.257 430 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.257 430 G C 0.075 174.932 174.900 -0.073 0.000 1.010 430 G CA 0.120 45.172 45.100 -0.080 0.000 0.736 430 G HN 0.291 nan 8.290 nan 0.000 0.513 431 L N 0.191 121.347 121.223 -0.112 0.000 2.397 431 L HA 0.375 4.714 4.340 -0.001 0.000 0.271 431 L C 1.073 178.003 176.870 0.098 0.000 1.148 431 L CA -0.808 53.988 54.840 -0.074 0.000 0.825 431 L CB 1.361 43.208 42.059 -0.353 0.000 1.117 431 L HN -0.050 nan 8.230 nan 0.000 0.456 432 V N 4.306 124.287 119.914 0.110 0.000 2.415 432 V HA 0.052 4.171 4.120 -0.001 0.000 0.267 432 V C 0.489 176.681 176.094 0.164 0.000 1.042 432 V CA -0.475 61.884 62.300 0.098 0.000 1.000 432 V CB 0.417 32.277 31.823 0.062 0.000 1.015 432 V HN 0.647 nan 8.190 nan 0.000 0.478 433 K N 7.288 127.671 120.400 -0.029 0.000 2.382 433 K HA 0.219 4.538 4.320 -0.001 0.000 0.275 433 K C -2.082 174.376 176.600 -0.236 0.000 1.009 433 K CA -1.134 54.928 56.287 -0.375 0.000 0.970 433 K CB 0.235 32.072 32.500 -1.103 0.000 0.934 433 K HN 0.473 nan 8.250 nan 0.000 0.479 434 P HA -0.056 nan 4.420 nan 0.000 0.266 434 P C 0.019 177.353 177.300 0.056 0.000 1.193 434 P CA 0.096 63.175 63.100 -0.034 0.000 0.770 434 P CB 0.757 32.462 31.700 0.008 0.000 0.836 435 K N 2.120 122.567 120.400 0.079 0.000 2.089 435 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 435 K C 1.613 178.250 176.600 0.062 0.000 1.048 435 K CA 2.017 58.358 56.287 0.089 0.000 0.926 435 K CB -0.255 32.274 32.500 0.047 0.000 0.714 435 K HN 0.577 nan 8.250 nan 0.000 0.448 436 N N 0.038 118.767 118.700 0.048 0.000 2.314 436 N HA -0.086 4.653 4.740 -0.001 0.000 0.200 436 N C 1.257 176.767 175.510 -0.001 0.000 1.135 436 N CA 0.177 53.218 53.050 -0.015 0.000 0.835 436 N CB -0.480 38.010 38.487 0.005 0.000 0.989 436 N HN 0.423 nan 8.380 nan 0.000 0.478 437 W N 1.841 123.050 121.300 -0.152 0.000 2.308 437 W HA -0.143 4.516 4.660 -0.001 0.000 0.301 437 W C 0.706 177.216 176.519 -0.014 0.000 1.220 437 W CA 0.613 57.799 57.345 -0.265 0.000 1.240 437 W CB -0.848 28.014 29.460 -0.997 0.000 1.142 437 W HN 0.028 nan 8.180 nan 0.000 0.521 438 K N 0.692 120.505 120.400 -0.977 0.000 2.280 438 K HA -0.139 4.181 4.320 -0.001 0.000 0.202 438 K C 2.109 178.515 176.600 -0.324 0.000 1.047 438 K CA 1.277 57.064 56.287 -0.834 0.000 0.942 438 K CB -0.110 31.805 32.500 -0.975 0.000 0.739 438 K HN -0.068 nan 8.250 nan 0.000 0.457 439 K N 0.362 120.617 120.400 -0.242 0.000 2.103 439 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 439 K C 1.720 178.192 176.600 -0.213 0.000 1.048 439 K CA 1.414 57.551 56.287 -0.250 0.000 0.930 439 K CB -0.392 31.901 32.500 -0.346 0.000 0.716 439 K HN 0.184 nan 8.250 nan 0.000 0.444 440 F N 1.233 121.162 119.950 -0.035 0.000 2.699 440 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 440 F C 1.741 177.554 175.800 0.022 0.000 1.154 440 F CA 0.622 58.645 58.000 0.038 0.000 1.457 440 F CB 0.108 39.190 39.000 0.136 0.000 1.106 440 F HN -0.076 nan 8.300 nan 0.000 0.585 441 R N 0.431 120.996 120.500 0.109 0.000 2.393 441 R HA 0.179 4.518 4.340 -0.001 0.000 0.244 441 R C 0.209 176.507 176.300 -0.003 0.000 0.920 441 R CA 0.106 56.238 56.100 0.054 0.000 1.076 441 R CB -0.329 29.973 30.300 0.003 0.000 1.119 441 R HN 0.366 nan 8.270 nan 0.000 0.524 442 E N 0.000 120.184 120.200 -0.027 0.000 2.725 442 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 442 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 442 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 442 E HN 0.000 nan 8.360 nan 0.000 0.440