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 2rje_1_C DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYXXXXFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPXPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPLGPRE 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.483 176.519 -0.060 0.000 1.175 206 W CA 0.000 57.299 57.345 -0.076 0.000 1.226 206 W CB 0.000 29.373 29.460 -0.145 0.000 1.126 207 S N 2.391 117.635 115.700 -0.759 0.000 2.546 207 S HA 0.381 4.851 4.470 -0.000 0.000 0.274 207 S C -0.127 173.780 174.600 -1.154 0.000 1.121 207 S CA -0.827 57.016 58.200 -0.594 0.000 0.887 207 S CB 1.273 64.340 63.200 -0.221 0.000 1.094 207 S HN 0.734 nan 8.310 nan 0.000 0.474 208 W N 1.227 122.149 121.300 -0.630 0.000 2.342 208 W HA -0.083 4.577 4.660 -0.000 0.000 0.297 208 W C 2.021 178.420 176.519 -0.202 0.000 1.213 208 W CA 1.673 58.831 57.345 -0.312 0.000 1.251 208 W CB -0.160 29.323 29.460 0.038 0.000 1.136 208 W HN 0.825 nan 8.180 nan 0.000 0.526 209 E N -0.193 120.045 120.200 0.064 0.000 2.038 209 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 209 E C 2.134 178.712 176.600 -0.036 0.000 1.000 209 E CA 2.189 58.605 56.400 0.026 0.000 0.803 209 E CB -0.984 28.720 29.700 0.006 0.000 0.750 209 E HN 0.043 nan 8.360 nan 0.000 0.448 210 S N -0.178 115.444 115.700 -0.131 0.000 2.368 210 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 210 S C 1.841 176.382 174.600 -0.100 0.000 1.030 210 S CA 1.132 59.253 58.200 -0.130 0.000 0.999 210 S CB -0.468 62.621 63.200 -0.185 0.000 0.844 210 S HN 0.317 nan 8.310 nan 0.000 0.459 211 Y N 2.332 122.428 120.300 -0.340 0.000 2.200 211 Y HA -0.003 4.547 4.550 -0.000 0.000 0.290 211 Y C 1.849 177.756 175.900 0.012 0.000 1.137 211 Y CA 0.951 58.935 58.100 -0.194 0.000 1.163 211 Y CB -0.527 37.741 38.460 -0.320 0.000 0.988 211 Y HN 0.136 nan 8.280 nan 0.000 0.518 212 L N -0.240 120.987 121.223 0.005 0.000 2.093 212 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 212 L C 2.428 179.262 176.870 -0.060 0.000 1.085 212 L CA 1.567 56.403 54.840 -0.007 0.000 0.755 212 L CB -0.515 41.617 42.059 0.122 0.000 0.904 212 L HN 0.149 nan 8.230 nan 0.000 0.435 213 E N 0.941 121.114 120.200 -0.044 0.000 2.017 213 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 213 E C 1.972 178.537 176.600 -0.058 0.000 0.997 213 E CA 1.558 57.934 56.400 -0.040 0.000 0.804 213 E CB -0.047 29.636 29.700 -0.029 0.000 0.757 213 E HN 0.380 nan 8.360 nan 0.000 0.448 214 E N -0.421 119.735 120.200 -0.072 0.000 2.130 214 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 214 E C 1.933 178.472 176.600 -0.103 0.000 0.998 214 E CA 1.330 57.691 56.400 -0.065 0.000 0.806 214 E CB -0.016 29.669 29.700 -0.025 0.000 0.738 214 E HN 0.255 nan 8.360 nan 0.000 0.459 215 Q N -0.049 119.631 119.800 -0.200 0.000 2.392 215 Q HA 0.029 4.369 4.340 -0.000 0.000 0.203 215 Q C -0.137 175.808 176.000 -0.093 0.000 0.917 215 Q CA 0.213 55.901 55.803 -0.192 0.000 0.939 215 Q CB 0.637 29.145 28.738 -0.383 0.000 1.063 215 Q HN 0.089 nan 8.270 nan 0.000 0.516 216 K N 0.060 120.418 120.400 -0.069 0.000 3.278 216 K HA -0.183 4.137 4.320 -0.000 0.000 0.270 216 K C -0.331 176.258 176.600 -0.018 0.000 0.955 216 K CA 0.902 57.170 56.287 -0.032 0.000 0.723 216 K CB -2.227 30.262 32.500 -0.019 0.000 1.382 216 K HN 0.292 nan 8.250 nan 0.000 0.461 217 A N 0.425 123.234 122.820 -0.019 0.000 2.386 217 A HA 0.887 5.207 4.320 -0.000 0.000 0.308 217 A C 0.133 177.743 177.584 0.043 0.000 1.128 217 A CA -0.933 51.114 52.037 0.018 0.000 0.789 217 A CB 1.275 20.289 19.000 0.023 0.000 1.325 217 A HN 0.433 nan 8.150 nan 0.000 0.437 218 I N -1.397 119.207 120.570 0.057 0.000 2.693 218 I HA 0.759 4.929 4.170 -0.000 0.000 0.303 218 I C 0.175 176.329 176.117 0.061 0.000 1.025 218 I CA -0.536 60.794 61.300 0.049 0.000 1.086 218 I CB 2.261 40.278 38.000 0.028 0.000 1.268 218 I HN 0.629 nan 8.210 nan 0.000 0.440 219 T N 2.212 116.767 114.554 0.003 0.000 2.897 219 T HA 0.634 4.984 4.350 -0.000 0.000 0.294 219 T C 0.453 175.168 174.700 0.025 0.000 1.004 219 T CA -0.513 61.555 62.100 -0.054 0.000 1.106 219 T CB 1.191 69.890 68.868 -0.281 0.000 0.949 219 T HN 0.978 nan 8.240 nan 0.000 0.520 220 A N 4.875 127.764 122.820 0.115 0.000 2.553 220 A HA 0.394 4.714 4.320 -0.000 0.000 0.258 220 A C -1.955 175.732 177.584 0.173 0.000 1.069 220 A CA -1.001 51.129 52.037 0.156 0.000 0.767 220 A CB -1.030 18.187 19.000 0.362 0.000 0.997 220 A HN 0.720 nan 8.150 nan 0.000 0.512 221 P HA 0.060 nan 4.420 nan 0.000 0.267 221 P C 1.242 178.651 177.300 0.182 0.000 1.200 221 P CA -0.349 62.787 63.100 0.060 0.000 0.772 221 P CB 0.468 32.165 31.700 -0.006 0.000 0.855 222 V N 1.970 121.967 119.914 0.139 0.000 2.453 222 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 222 V C 2.184 178.431 176.094 0.254 0.000 1.068 222 V CA 2.740 65.148 62.300 0.179 0.000 1.070 222 V CB -1.459 30.398 31.823 0.056 0.000 0.664 222 V HN 0.737 nan 8.190 nan 0.000 0.461 223 S N -0.588 115.183 115.700 0.119 0.000 2.515 223 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 223 S C 1.755 176.358 174.600 0.005 0.000 0.987 223 S CA 0.894 59.133 58.200 0.066 0.000 0.936 223 S CB -0.464 62.748 63.200 0.020 0.000 0.766 223 S HN 0.567 nan 8.310 nan 0.000 0.528 224 L N -0.536 120.629 121.223 -0.097 0.000 2.291 224 L HA 0.231 4.571 4.340 -0.000 0.000 0.214 224 L C 0.333 176.980 176.870 -0.371 0.000 1.120 224 L CA 0.445 55.009 54.840 -0.460 0.000 0.799 224 L CB -0.331 41.047 42.059 -1.135 0.000 0.925 224 L HN 0.288 nan 8.230 nan 0.000 0.446 225 F N -0.502 119.433 119.950 -0.024 0.000 2.380 225 F HA 0.246 4.773 4.527 0.000 0.000 0.321 225 F C 0.892 176.746 175.800 0.091 0.000 1.103 225 F CA -0.923 57.148 58.000 0.119 0.000 1.067 225 F CB 0.476 39.550 39.000 0.123 0.000 1.265 225 F HN -0.133 nan 8.300 nan 0.000 0.517 226 Q N 1.148 121.126 119.800 0.296 0.000 2.373 226 Q HA 0.012 4.352 4.340 -0.000 0.000 0.255 226 Q C 0.651 176.771 176.000 0.200 0.000 0.980 226 Q CA 0.032 55.954 55.803 0.198 0.000 0.882 226 Q CB 0.566 29.397 28.738 0.155 0.000 1.249 226 Q HN 0.596 nan 8.270 nan 0.000 0.438 227 D N 0.834 121.326 120.400 0.154 0.000 2.133 227 D HA -0.185 4.455 4.640 -0.000 0.000 0.192 227 D C 1.683 178.068 176.300 0.142 0.000 1.001 227 D CA 2.173 56.256 54.000 0.138 0.000 0.844 227 D CB -0.042 40.828 40.800 0.117 0.000 0.944 227 D HN 0.648 nan 8.370 nan 0.000 0.447 228 S N -0.067 115.720 115.700 0.145 0.000 2.423 228 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 228 S C 1.835 176.562 174.600 0.211 0.000 1.014 228 S CA 0.758 59.057 58.200 0.165 0.000 0.965 228 S CB -0.352 62.928 63.200 0.135 0.000 0.785 228 S HN 0.328 nan 8.310 nan 0.000 0.495 229 Q N 0.850 120.762 119.800 0.187 0.000 2.172 229 Q HA 0.218 4.558 4.340 -0.000 0.000 0.200 229 Q C 2.330 178.433 176.000 0.172 0.000 0.964 229 Q CA 1.243 57.147 55.803 0.169 0.000 0.855 229 Q CB -0.297 28.547 28.738 0.176 0.000 0.918 229 Q HN 0.783 nan 8.270 nan 0.000 0.444 230 A N 0.340 123.255 122.820 0.158 0.000 2.115 230 A HA 0.100 4.420 4.320 -0.000 0.000 0.211 230 A C 0.934 178.624 177.584 0.177 0.000 1.169 230 A CA -0.245 51.861 52.037 0.114 0.000 0.787 230 A CB 0.216 19.253 19.000 0.061 0.000 0.858 230 A HN 0.197 nan 8.150 nan 0.000 0.474 231 V N 2.454 122.442 119.914 0.124 0.000 2.493 231 V HA 0.211 4.331 4.120 -0.000 0.000 0.292 231 V C 1.294 177.248 176.094 -0.234 0.000 1.016 231 V CA 1.564 63.811 62.300 -0.088 0.000 1.097 231 V CB 0.846 32.556 31.823 -0.190 0.000 0.947 231 V HN 0.634 nan 8.190 nan 0.000 0.479 232 T N 2.239 116.596 114.554 -0.328 0.000 2.975 232 T HA 0.107 4.457 4.350 -0.000 0.000 0.257 232 T C 1.310 175.762 174.700 -0.412 0.000 1.003 232 T CA 0.657 62.486 62.100 -0.451 0.000 0.932 232 T CB -0.312 68.374 68.868 -0.303 0.000 1.087 232 T HN 0.903 nan 8.240 nan 0.000 0.512 233 H N 0.492 119.422 119.070 -0.234 0.000 2.548 233 H HA 0.250 4.806 4.556 -0.000 0.000 0.268 233 H C -0.368 174.861 175.328 -0.164 0.000 0.975 233 H CA -0.319 55.629 56.048 -0.167 0.000 1.195 233 H CB -0.217 29.489 29.762 -0.094 0.000 1.397 233 H HN 0.165 nan 8.280 nan 0.000 0.572 234 N N 2.753 121.214 118.700 -0.398 0.000 2.470 234 N HA 0.064 4.804 4.740 -0.000 0.000 0.268 234 N C -0.012 175.424 175.510 -0.123 0.000 1.136 234 N CA -0.065 52.880 53.050 -0.174 0.000 0.961 234 N CB 1.328 39.721 38.487 -0.158 0.000 1.067 234 N HN 0.201 nan 8.380 nan 0.000 0.468 235 K N 1.205 121.626 120.400 0.036 0.000 2.126 235 K HA 0.141 4.461 4.320 -0.000 0.000 0.257 235 K C 0.212 176.934 176.600 0.204 0.000 1.007 235 K CA -0.451 55.880 56.287 0.075 0.000 0.928 235 K CB 0.653 33.178 32.500 0.043 0.000 1.013 235 K HN 0.404 nan 8.250 nan 0.000 0.473 236 N N 0.845 119.669 118.700 0.205 0.000 2.401 236 N HA 0.090 4.830 4.740 -0.000 0.000 0.255 236 N C 0.540 176.084 175.510 0.057 0.000 1.110 236 N CA 0.093 53.249 53.050 0.175 0.000 0.949 236 N CB 0.772 39.363 38.487 0.173 0.000 1.110 236 N HN 0.666 nan 8.380 nan 0.000 0.490 237 G N 2.682 111.445 108.800 -0.061 0.000 2.939 237 G HA2 0.030 3.990 3.960 -0.000 0.000 0.210 237 G HA3 0.030 3.990 3.960 -0.000 0.000 0.210 237 G C 0.222 174.950 174.900 -0.287 0.000 1.160 237 G CA -0.211 44.784 45.100 -0.175 0.000 0.770 237 G HN 0.461 nan 8.290 nan 0.000 0.543 238 F N 1.586 121.455 119.950 -0.136 0.000 2.529 238 F HA 0.393 4.920 4.527 -0.000 0.000 0.365 238 F C 0.713 176.458 175.800 -0.090 0.000 1.102 238 F CA 0.075 57.986 58.000 -0.147 0.000 1.271 238 F CB 1.007 39.888 39.000 -0.197 0.000 1.120 238 F HN -0.239 nan 8.300 nan 0.000 0.579 239 K N 3.525 123.988 120.400 0.104 0.000 2.385 239 K HA 0.454 4.774 4.320 -0.000 0.000 0.248 239 K C -0.762 175.864 176.600 0.043 0.000 0.955 239 K CA -0.923 55.393 56.287 0.048 0.000 0.816 239 K CB 2.121 34.631 32.500 0.016 0.000 1.250 239 K HN 0.491 nan 8.250 nan 0.000 0.434 240 L N 1.147 122.379 121.223 0.014 0.000 2.578 240 L HA 0.004 4.344 4.340 -0.000 0.000 0.279 240 L C 1.436 178.311 176.870 0.008 0.000 1.227 240 L CA 1.162 56.000 54.840 -0.004 0.000 0.900 240 L CB -0.376 41.673 42.059 -0.015 0.000 1.144 240 L HN 1.078 nan 8.230 nan 0.000 0.496 241 G N 2.574 111.378 108.800 0.007 0.000 2.225 241 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 241 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 241 G C 0.355 175.291 174.900 0.061 0.000 0.988 241 G CA -0.155 44.960 45.100 0.026 0.000 0.625 241 G HN 0.499 nan 8.290 nan 0.000 0.527 242 M N 0.965 120.608 119.600 0.073 0.000 2.249 242 M HA 0.290 4.770 4.480 -0.000 0.000 0.340 242 M C 0.752 177.142 176.300 0.150 0.000 1.166 242 M CA 0.889 56.255 55.300 0.110 0.000 1.115 242 M CB 0.475 33.156 32.600 0.134 0.000 1.606 242 M HN 0.126 nan 8.290 nan 0.000 0.448 243 K N 3.514 124.027 120.400 0.188 0.000 2.166 243 K HA 0.876 5.196 4.320 -0.000 0.000 0.245 243 K C -0.882 175.853 176.600 0.224 0.000 0.967 243 K CA -0.746 55.709 56.287 0.281 0.000 0.863 243 K CB 1.792 34.587 32.500 0.492 0.000 1.107 243 K HN 0.625 nan 8.250 nan 0.000 0.436 244 L N -2.492 118.910 121.223 0.299 0.000 3.042 244 L HA 0.534 4.874 4.340 -0.000 0.000 0.282 244 L C -1.532 175.519 176.870 0.303 0.000 1.032 244 L CA -1.157 53.806 54.840 0.206 0.000 1.001 244 L CB 1.525 43.782 42.059 0.330 0.000 1.587 244 L HN 0.475 nan 8.230 nan 0.000 0.368 245 E N -0.910 119.407 120.200 0.196 0.000 2.277 245 E HA 0.808 5.158 4.350 -0.000 0.000 0.266 245 E C -0.882 175.810 176.600 0.152 0.000 0.901 245 E CA -0.823 55.728 56.400 0.252 0.000 0.782 245 E CB 2.384 32.294 29.700 0.349 0.000 1.228 245 E HN 1.002 nan 8.360 nan 0.000 0.424 246 G N 0.984 109.924 108.800 0.234 0.000 2.632 246 G HA2 0.420 4.380 3.960 -0.000 0.000 0.292 246 G HA3 0.420 4.380 3.960 -0.000 0.000 0.292 246 G C -0.976 174.047 174.900 0.206 0.000 1.465 246 G CA -0.960 44.232 45.100 0.153 0.000 0.824 246 G HN 0.590 nan 8.290 nan 0.000 0.509 247 I N -1.040 119.548 120.570 0.031 0.000 2.720 247 I HA 0.531 4.701 4.170 -0.000 0.000 0.287 247 I C -0.454 175.648 176.117 -0.025 0.000 1.090 247 I CA -0.565 60.685 61.300 -0.083 0.000 1.384 247 I CB 1.320 39.205 38.000 -0.191 0.000 1.420 247 I HN 0.273 nan 8.210 nan 0.000 0.575 248 D N 6.345 126.791 120.400 0.078 0.000 2.325 248 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 248 D C -1.752 174.448 176.300 -0.166 0.000 1.196 248 D CA -2.421 51.589 54.000 0.016 0.000 0.866 248 D CB 1.536 42.388 40.800 0.088 0.000 1.101 248 D HN 0.338 nan 8.370 nan 0.000 0.476 249 P HA -0.154 nan 4.420 nan 0.000 0.218 249 P C 1.023 178.190 177.300 -0.221 0.000 1.146 249 P CA 1.046 63.953 63.100 -0.321 0.000 0.813 249 P CB 0.336 31.760 31.700 -0.459 0.000 0.778 250 Q N -1.830 117.821 119.800 -0.250 0.000 2.269 250 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 250 Q C 0.275 175.941 176.000 -0.556 0.000 0.946 250 Q CA 1.148 56.735 55.803 -0.359 0.000 0.877 250 Q CB -0.297 28.223 28.738 -0.363 0.000 0.963 250 Q HN 0.532 nan 8.270 nan 0.000 0.472 251 H N -0.629 118.386 119.070 -0.091 0.000 2.448 251 H HA 0.205 4.761 4.556 -0.000 0.000 0.237 251 H C -1.893 173.449 175.328 0.023 0.000 1.391 251 H CA -1.548 54.487 56.048 -0.021 0.000 1.477 251 H CB 1.196 30.957 29.762 -0.002 0.000 1.520 251 H HN -0.024 nan 8.280 nan 0.000 0.502 252 P HA -0.148 nan 4.420 nan 0.000 0.228 252 P C 1.449 178.872 177.300 0.206 0.000 1.151 252 P CA 1.033 64.236 63.100 0.172 0.000 0.770 252 P CB 0.382 32.194 31.700 0.187 0.000 0.786 253 S N -2.757 113.008 115.700 0.108 0.000 2.528 253 S HA 0.122 4.592 4.470 -0.000 0.000 0.219 253 S C 0.832 175.464 174.600 0.054 0.000 0.985 253 S CA 0.105 58.357 58.200 0.086 0.000 0.914 253 S CB -0.629 62.606 63.200 0.059 0.000 0.776 253 S HN 0.001 nan 8.310 nan 0.000 0.526 254 M N 1.245 120.865 119.600 0.033 0.000 2.472 254 M HA 0.494 4.974 4.480 -0.000 0.000 0.331 254 M C -1.559 174.722 176.300 -0.031 0.000 1.170 254 M CA -0.674 54.667 55.300 0.069 0.000 1.009 254 M CB 1.678 34.391 32.600 0.189 0.000 1.672 254 M HN 0.146 nan 8.290 nan 0.000 0.453 255 Y N 1.190 121.568 120.300 0.131 0.000 2.393 255 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 255 Y C -0.914 174.917 175.900 -0.114 0.000 0.988 255 Y CA -0.501 57.699 58.100 0.166 0.000 1.078 255 Y CB 1.398 39.999 38.460 0.234 0.000 1.203 255 Y HN 0.472 nan 8.280 nan 0.000 0.453 256 F N 1.909 121.973 119.950 0.191 0.000 2.593 256 F HA 0.586 5.113 4.527 -0.000 0.000 0.320 256 F C -0.427 175.380 175.800 0.011 0.000 1.060 256 F CA -1.132 56.917 58.000 0.082 0.000 0.940 256 F CB 1.429 40.569 39.000 0.233 0.000 1.268 256 F HN 0.201 nan 8.300 nan 0.000 0.475 257 I N 3.215 123.830 120.570 0.074 0.000 2.416 257 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 257 I C -0.749 175.437 176.117 0.116 0.000 1.051 257 I CA 0.138 61.459 61.300 0.036 0.000 1.375 257 I CB 0.410 38.221 38.000 -0.316 0.000 1.407 257 I HN 0.227 nan 8.210 nan 0.000 0.516 258 L N 5.697 127.001 121.223 0.134 0.000 2.370 258 L HA 0.615 4.955 4.340 -0.000 0.000 0.266 258 L C -0.420 176.500 176.870 0.082 0.000 1.002 258 L CA -0.609 54.227 54.840 -0.006 0.000 0.818 258 L CB 2.273 44.230 42.059 -0.171 0.000 1.325 258 L HN 0.457 nan 8.230 nan 0.000 0.418 259 T N 0.656 115.238 114.554 0.047 0.000 2.856 259 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 259 T C -0.238 174.433 174.700 -0.048 0.000 1.008 259 T CA -0.523 61.620 62.100 0.072 0.000 0.997 259 T CB 2.211 71.166 68.868 0.145 0.000 0.992 259 T HN 0.195 nan 8.240 nan 0.000 0.454 260 V N 3.113 122.994 119.914 -0.056 0.000 2.425 260 V HA 0.217 4.337 4.120 -0.000 0.000 0.276 260 V C 1.248 177.266 176.094 -0.126 0.000 1.017 260 V CA 0.295 62.516 62.300 -0.133 0.000 1.062 260 V CB -0.010 31.776 31.823 -0.061 0.000 0.997 260 V HN 1.157 nan 8.190 nan 0.000 0.476 261 A N 4.421 127.118 122.820 -0.205 0.000 2.115 261 A HA 0.299 4.619 4.320 -0.000 0.000 0.211 261 A C 0.783 178.253 177.584 -0.190 0.000 1.169 261 A CA 0.420 52.345 52.037 -0.187 0.000 0.787 261 A CB 0.235 19.110 19.000 -0.208 0.000 0.858 261 A HN 0.787 nan 8.150 nan 0.000 0.474 262 E N -1.487 118.567 120.200 -0.244 0.000 2.388 262 E HA 0.478 4.828 4.350 -0.000 0.000 0.281 262 E C -2.249 174.256 176.600 -0.158 0.000 1.046 262 E CA -0.467 55.827 56.400 -0.177 0.000 0.825 262 E CB 1.876 31.463 29.700 -0.188 0.000 1.243 262 E HN -0.036 nan 8.360 nan 0.000 0.438 263 V N 2.205 122.112 119.914 -0.012 0.000 2.577 263 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 263 V C -0.966 175.207 176.094 0.133 0.000 1.042 263 V CA -0.743 61.593 62.300 0.060 0.000 0.872 263 V CB 1.583 33.430 31.823 0.040 0.000 0.998 263 V HN 0.792 nan 8.190 nan 0.000 0.423 264 C N 5.172 124.608 119.300 0.228 0.000 2.478 264 C HA 0.736 5.196 4.460 -0.000 0.000 0.334 264 C C 1.133 176.190 174.990 0.113 0.000 1.106 264 C CA 0.544 59.619 59.018 0.096 0.000 1.363 264 C CB -0.477 27.248 27.740 -0.025 0.000 1.941 264 C HN 1.557 nan 8.230 nan 0.000 0.436 265 G N 4.629 113.453 108.800 0.041 0.000 2.629 265 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.313 265 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.313 265 G C 0.260 175.227 174.900 0.112 0.000 1.217 265 G CA 1.172 46.295 45.100 0.039 0.000 0.994 265 G HN 1.111 nan 8.290 nan 0.000 0.549 266 Y N 4.135 124.370 120.300 -0.108 0.000 2.495 266 Y HA 0.510 5.060 4.550 -0.000 0.000 0.293 266 Y C 1.489 177.462 175.900 0.122 0.000 1.186 266 Y CA 0.209 58.275 58.100 -0.058 0.000 1.266 266 Y CB -0.120 38.201 38.460 -0.232 0.000 1.101 266 Y HN 0.409 nan 8.280 nan 0.000 0.517 267 R N 0.451 121.078 120.500 0.211 0.000 2.892 267 R HA 0.779 5.119 4.340 -0.000 0.000 0.265 267 R C -1.513 174.930 176.300 0.238 0.000 1.025 267 R CA -1.145 55.112 56.100 0.261 0.000 0.982 267 R CB 2.117 32.700 30.300 0.472 0.000 1.185 267 R HN 0.152 nan 8.270 nan 0.000 0.484 268 L N -2.145 119.166 121.223 0.146 0.000 2.466 268 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 268 L C -0.868 175.693 176.870 -0.515 0.000 0.973 268 L CA -1.166 53.585 54.840 -0.149 0.000 0.826 268 L CB 2.235 44.096 42.059 -0.331 0.000 1.372 268 L HN 0.474 nan 8.230 nan 0.000 0.409 269 R N 2.200 122.085 120.500 -1.025 0.000 2.265 269 R HA 0.744 5.084 4.340 -0.000 0.000 0.319 269 R C -1.477 174.331 176.300 -0.819 0.000 1.006 269 R CA -0.445 54.858 56.100 -1.328 0.000 0.880 269 R CB 1.012 30.322 30.300 -1.650 0.000 1.077 269 R HN 0.784 nan 8.270 nan 0.000 0.454 270 L N 3.625 124.298 121.223 -0.917 0.000 2.317 270 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 270 L C -0.445 176.071 176.870 -0.591 0.000 1.024 270 L CA -0.980 53.377 54.840 -0.806 0.000 0.810 270 L CB 1.600 42.956 42.059 -1.172 0.000 1.240 270 L HN 0.670 nan 8.230 nan 0.000 0.427 271 H N 2.007 120.840 119.070 -0.394 0.000 2.469 271 H HA 0.407 4.963 4.556 -0.000 0.000 0.342 271 H C -1.212 174.071 175.328 -0.076 0.000 1.115 271 H CA -0.537 55.421 56.048 -0.150 0.000 1.204 271 H CB 1.074 30.799 29.762 -0.061 0.000 1.492 271 H HN 0.266 nan 8.280 nan 0.000 0.499 272 F N 3.581 123.205 119.950 -0.543 0.000 2.434 272 F HA 0.107 4.634 4.527 -0.000 0.000 0.358 272 F C 0.298 175.945 175.800 -0.254 0.000 1.136 272 F CA -0.441 57.396 58.000 -0.273 0.000 1.157 272 F CB 0.069 38.885 39.000 -0.306 0.000 1.167 272 F HN 0.584 nan 8.300 nan 0.000 0.539 273 D N 2.502 122.990 120.400 0.147 0.000 2.581 273 D HA 0.267 4.907 4.640 -0.000 0.000 0.238 273 D C 1.166 177.589 176.300 0.205 0.000 1.145 273 D CA 1.698 55.843 54.000 0.241 0.000 0.866 273 D CB 0.703 41.649 40.800 0.244 0.000 1.151 273 D HN 0.819 nan 8.370 nan 0.000 0.500 274 G N 1.282 110.189 108.800 0.180 0.000 2.284 274 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.230 274 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.230 274 G C 0.104 174.919 174.900 -0.140 0.000 1.021 274 G CA -0.189 44.899 45.100 -0.021 0.000 0.619 274 G HN 0.458 nan 8.290 nan 0.000 0.510 275 Y N 1.164 121.521 120.300 0.095 0.000 2.480 275 Y HA 0.698 5.248 4.550 -0.000 0.000 0.323 275 Y C 1.207 177.233 175.900 0.210 0.000 1.267 275 Y CA 0.039 58.193 58.100 0.089 0.000 1.336 275 Y CB 1.092 39.529 38.460 -0.039 0.000 1.361 275 Y HN 0.168 nan 8.280 nan 0.000 0.518 276 S N 1.371 117.343 115.700 0.452 0.000 2.562 276 S HA -0.034 4.436 4.470 -0.000 0.000 0.281 276 S C 1.215 176.023 174.600 0.348 0.000 1.333 276 S CA -0.630 57.758 58.200 0.314 0.000 1.052 276 S CB 0.384 63.672 63.200 0.147 0.000 0.884 276 S HN 0.749 nan 8.310 nan 0.000 0.506 277 E N 3.184 123.574 120.200 0.316 0.000 2.331 277 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 277 E C 2.027 178.699 176.600 0.121 0.000 1.008 277 E CA 1.446 58.012 56.400 0.277 0.000 0.843 277 E CB -1.571 28.201 29.700 0.121 0.000 0.761 277 E HN 0.777 nan 8.360 nan 0.000 0.507 278 C N 0.459 119.741 119.300 -0.029 0.000 2.437 278 C HA 0.064 4.524 4.460 -0.000 0.000 0.283 278 C C 2.041 176.912 174.990 -0.199 0.000 1.424 278 C CA 0.290 59.219 59.018 -0.148 0.000 1.782 278 C CB -1.394 26.201 27.740 -0.242 0.000 1.833 278 C HN 0.310 nan 8.230 nan 0.000 0.532 279 H N 0.339 119.471 119.070 0.104 0.000 2.539 279 H HA 0.211 4.767 4.556 -0.000 0.000 0.269 279 H C -0.178 175.345 175.328 0.326 0.000 0.980 279 H CA 0.337 56.449 56.048 0.108 0.000 1.152 279 H CB -0.317 29.378 29.762 -0.111 0.000 1.407 279 H HN 0.533 nan 8.280 nan 0.000 0.564 280 D N 1.382 121.971 120.400 0.316 0.000 2.400 280 D HA 0.154 4.794 4.640 -0.000 0.000 0.238 280 D C 0.381 176.813 176.300 0.219 0.000 1.157 280 D CA 0.388 54.506 54.000 0.197 0.000 0.889 280 D CB 0.534 41.351 40.800 0.027 0.000 1.199 280 D HN 0.192 nan 8.370 nan 0.000 0.436 281 F N -1.744 118.141 119.950 -0.108 0.000 2.662 281 F HA 0.666 5.193 4.527 -0.000 0.000 0.312 281 F C -1.568 174.104 175.800 -0.214 0.000 1.113 281 F CA -1.485 56.476 58.000 -0.065 0.000 0.951 281 F CB 0.859 39.871 39.000 0.020 0.000 1.344 281 F HN 0.155 nan 8.300 nan 0.000 0.462 282 W N 2.557 123.912 121.300 0.092 0.000 2.469 282 W HA 0.686 5.346 4.660 -0.000 0.000 0.320 282 W C -0.571 175.966 176.519 0.030 0.000 1.086 282 W CA -0.677 56.654 57.345 -0.023 0.000 1.211 282 W CB 1.850 31.335 29.460 0.042 0.000 1.298 282 W HN 0.581 nan 8.180 nan 0.000 0.525 283 V N 0.329 120.311 119.914 0.114 0.000 3.141 283 V HA 0.589 4.709 4.120 -0.000 0.000 0.312 283 V C -0.335 175.789 176.094 0.051 0.000 1.157 283 V CA -1.424 60.923 62.300 0.078 0.000 1.041 283 V CB 1.533 33.319 31.823 -0.062 0.000 1.071 283 V HN 0.503 nan 8.190 nan 0.000 0.441 284 N N 0.751 119.463 118.700 0.020 0.000 2.513 284 N HA 0.444 5.184 4.740 -0.000 0.000 0.274 284 N C 1.128 176.458 175.510 -0.300 0.000 1.189 284 N CA 0.245 53.267 53.050 -0.048 0.000 0.975 284 N CB 1.651 40.200 38.487 0.103 0.000 1.157 284 N HN 1.043 nan 8.380 nan 0.000 0.465 285 A N 1.459 123.921 122.820 -0.597 0.000 2.070 285 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 285 A C 1.239 178.621 177.584 -0.336 0.000 1.159 285 A CA 1.287 52.994 52.037 -0.549 0.000 0.656 285 A CB -0.540 18.064 19.000 -0.661 0.000 0.800 285 A HN 0.776 nan 8.150 nan 0.000 0.453 286 N N -0.360 118.153 118.700 -0.312 0.000 2.276 286 N HA 0.050 4.790 4.740 -0.000 0.000 0.212 286 N C 0.169 175.658 175.510 -0.036 0.000 1.127 286 N CA 0.536 53.571 53.050 -0.025 0.000 0.834 286 N CB -0.607 37.997 38.487 0.196 0.000 1.014 286 N HN 0.128 nan 8.380 nan 0.000 0.491 287 S N 2.011 117.645 115.700 -0.111 0.000 2.546 287 S HA 0.094 4.564 4.470 -0.000 0.000 0.290 287 S C -1.458 173.056 174.600 -0.144 0.000 1.290 287 S CA -0.845 57.281 58.200 -0.123 0.000 1.069 287 S CB 0.616 63.718 63.200 -0.165 0.000 0.846 287 S HN 0.247 nan 8.310 nan 0.000 0.495 288 P HA 0.210 nan 4.420 nan 0.000 0.257 288 P C -0.256 176.796 177.300 -0.414 0.000 1.281 288 P CA 0.146 63.120 63.100 -0.210 0.000 0.826 288 P CB 0.145 31.759 31.700 -0.142 0.000 1.237 289 D N 0.414 120.563 120.400 -0.417 0.000 2.368 289 D HA 0.171 4.811 4.640 -0.000 0.000 0.218 289 D C 0.987 176.997 176.300 -0.483 0.000 1.112 289 D CA 0.166 53.883 54.000 -0.472 0.000 0.834 289 D CB 0.963 41.568 40.800 -0.325 0.000 0.953 289 D HN 0.379 nan 8.370 nan 0.000 0.505 290 I N -2.468 117.738 120.570 -0.607 0.000 2.892 290 I HA 0.526 4.696 4.170 -0.000 0.000 0.306 290 I C -0.758 174.874 176.117 -0.808 0.000 1.078 290 I CA -0.779 60.249 61.300 -0.453 0.000 1.032 290 I CB 2.650 40.587 38.000 -0.104 0.000 1.229 290 I HN -0.253 nan 8.210 nan 0.000 0.435 291 H N 0.922 119.760 119.070 -0.387 0.000 3.046 291 H HA 0.461 5.017 4.556 -0.000 0.000 0.361 291 H C -2.837 171.708 175.328 -1.304 0.000 1.235 291 H CA -1.653 53.761 56.048 -1.058 0.000 1.146 291 H CB 2.290 31.125 29.762 -1.544 0.000 1.859 291 H HN 0.386 nan 8.280 nan 0.000 0.548 292 P HA 0.130 nan 4.420 nan 0.000 0.271 292 P C -0.288 176.772 177.300 -0.401 0.000 1.218 292 P CA -0.377 62.146 63.100 -0.962 0.000 0.780 292 P CB 0.364 31.709 31.700 -0.591 0.000 0.901 293 A N 2.255 124.784 122.820 -0.484 0.000 2.584 293 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 293 A C 1.553 178.853 177.584 -0.473 0.000 1.043 293 A CA 1.088 52.590 52.037 -0.892 0.000 0.756 293 A CB -1.627 16.340 19.000 -1.721 0.000 0.963 293 A HN 0.900 nan 8.150 nan 0.000 0.511 294 G N 1.317 110.061 108.800 -0.092 0.000 2.234 294 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.235 294 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.235 294 G C 0.884 175.859 174.900 0.125 0.000 0.997 294 G CA 0.962 46.145 45.100 0.138 0.000 0.623 294 G HN 1.464 nan 8.290 nan 0.000 0.514 295 W N 1.971 123.266 121.300 -0.008 0.000 2.338 295 W HA 0.001 4.661 4.660 -0.000 0.000 0.304 295 W C 2.344 178.823 176.519 -0.066 0.000 1.212 295 W CA 2.928 60.219 57.345 -0.090 0.000 1.264 295 W CB -0.539 28.824 29.460 -0.161 0.000 1.142 295 W HN 0.566 nan 8.180 nan 0.000 0.512 296 F N 1.862 121.852 119.950 0.066 0.000 2.126 296 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 296 F C 2.096 177.767 175.800 -0.214 0.000 1.096 296 F CA 2.043 59.943 58.000 -0.167 0.000 1.255 296 F CB -1.346 37.707 39.000 0.089 0.000 0.997 296 F HN 0.192 nan 8.300 nan 0.000 0.479 297 E N 0.906 120.298 120.200 -1.347 0.000 2.216 297 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 297 E C 1.789 178.084 176.600 -0.509 0.000 0.988 297 E CA 0.733 56.535 56.400 -0.997 0.000 0.834 297 E CB -0.484 28.567 29.700 -1.081 0.000 0.772 297 E HN 0.500 nan 8.360 nan 0.000 0.479 298 K N 0.638 120.774 120.400 -0.441 0.000 2.365 298 K HA -0.021 4.299 4.320 -0.000 0.000 0.199 298 K C 1.433 177.827 176.600 -0.344 0.000 1.045 298 K CA 1.567 57.670 56.287 -0.307 0.000 0.962 298 K CB 0.226 32.596 32.500 -0.218 0.000 0.759 298 K HN 0.306 nan 8.250 nan 0.000 0.469 299 T N -4.601 109.652 114.554 -0.501 0.000 3.058 299 T HA 0.248 4.598 4.350 -0.000 0.000 0.278 299 T C 0.955 175.340 174.700 -0.524 0.000 0.974 299 T CA 0.107 61.899 62.100 -0.513 0.000 0.893 299 T CB 1.055 69.412 68.868 -0.853 0.000 1.138 299 T HN 0.181 nan 8.240 nan 0.000 0.529 300 G N 1.346 109.866 108.800 -0.468 0.000 2.149 300 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.235 300 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.235 300 G C -0.388 174.172 174.900 -0.565 0.000 1.018 300 G CA -0.133 44.703 45.100 -0.441 0.000 0.728 300 G HN 0.791 nan 8.290 nan 0.000 0.508 301 H N -0.100 118.809 119.070 -0.268 0.000 2.492 301 H HA 0.564 5.120 4.556 -0.000 0.000 0.345 301 H C 0.351 175.721 175.328 0.070 0.000 1.136 301 H CA -0.628 55.317 56.048 -0.171 0.000 1.202 301 H CB 1.140 30.563 29.762 -0.565 0.000 1.524 301 H HN 0.155 nan 8.280 nan 0.000 0.506 302 K N 2.163 122.701 120.400 0.230 0.000 2.322 302 K HA 0.199 4.519 4.320 -0.000 0.000 0.283 302 K C -0.849 175.830 176.600 0.133 0.000 1.042 302 K CA -0.571 55.829 56.287 0.188 0.000 0.958 302 K CB 1.041 33.614 32.500 0.121 0.000 0.984 302 K HN 0.204 nan 8.250 nan 0.000 0.473 303 L N 3.891 125.054 121.223 -0.100 0.000 2.298 303 L HA 0.143 4.483 4.340 -0.000 0.000 0.284 303 L C -0.608 175.975 176.870 -0.477 0.000 1.013 303 L CA -0.350 54.237 54.840 -0.422 0.000 0.824 303 L CB 1.375 42.727 42.059 -1.179 0.000 1.221 303 L HN 0.434 nan 8.230 nan 0.000 0.418 304 Q N 6.592 126.066 119.800 -0.545 0.000 2.289 304 Q HA 0.269 4.609 4.340 -0.000 0.000 0.273 304 Q C -2.204 173.458 176.000 -0.563 0.000 1.029 304 Q CA -1.496 53.938 55.803 -0.616 0.000 0.896 304 Q CB 0.361 28.388 28.738 -1.184 0.000 1.182 304 Q HN 0.476 nan 8.270 nan 0.000 0.385 305 P HA 0.232 nan 4.420 nan 0.000 0.274 305 P C -2.498 174.590 177.300 -0.353 0.000 1.256 305 P CA -1.573 61.217 63.100 -0.518 0.000 0.795 305 P CB -0.356 31.229 31.700 -0.193 0.000 1.038 306 P HA 0.017 nan 4.420 nan 0.000 0.266 306 P C 0.103 177.347 177.300 -0.094 0.000 1.193 306 P CA 0.236 63.192 63.100 -0.240 0.000 0.770 306 P CB 0.162 31.636 31.700 -0.378 0.000 0.836 307 K N 2.268 122.528 120.400 -0.233 0.000 2.504 307 K HA 0.060 4.380 4.320 -0.000 0.000 0.278 307 K C 1.170 177.688 176.600 -0.136 0.000 1.025 307 K CA 1.150 57.180 56.287 -0.428 0.000 1.093 307 K CB -0.858 30.998 32.500 -1.073 0.000 0.873 307 K HN 0.783 nan 8.250 nan 0.000 0.483 308 G N 2.621 111.384 108.800 -0.062 0.000 2.168 308 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 308 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 308 G C -0.218 174.721 174.900 0.065 0.000 0.977 308 G CA 0.705 45.804 45.100 -0.002 0.000 0.659 308 G HN 0.709 nan 8.290 nan 0.000 0.533 315 S N 4.779 119.885 115.700 -0.990 0.000 2.647 315 S HA 0.292 4.762 4.470 -0.000 0.000 0.300 315 S C 0.054 174.150 174.600 -0.841 0.000 1.129 315 S CA -0.529 57.304 58.200 -0.611 0.000 1.029 315 S CB 0.618 63.700 63.200 -0.197 0.000 1.007 315 S HN 0.829 nan 8.310 nan 0.000 0.484 316 W N 3.164 124.244 121.300 -0.367 0.000 2.335 316 W HA -0.186 4.474 4.660 -0.000 0.000 0.311 316 W C 2.831 179.362 176.519 0.021 0.000 1.213 316 W CA 1.875 59.204 57.345 -0.026 0.000 1.274 316 W CB -0.307 29.283 29.460 0.216 0.000 1.148 316 W HN 0.909 nan 8.180 nan 0.000 0.498 317 S N -0.368 115.475 115.700 0.238 0.000 2.368 317 S HA -0.338 4.132 4.470 -0.000 0.000 0.225 317 S C 1.803 176.474 174.600 0.117 0.000 1.030 317 S CA 1.518 59.818 58.200 0.166 0.000 0.999 317 S CB -1.006 62.261 63.200 0.112 0.000 0.844 317 S HN 0.521 nan 8.310 nan 0.000 0.459 318 Q N -0.394 119.440 119.800 0.058 0.000 2.050 318 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 318 Q C 2.107 178.183 176.000 0.128 0.000 0.980 318 Q CA 1.651 57.490 55.803 0.060 0.000 0.840 318 Q CB -0.392 28.358 28.738 0.019 0.000 0.898 318 Q HN 0.698 nan 8.270 nan 0.000 0.424 319 Y N 0.774 121.034 120.300 -0.067 0.000 2.200 319 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 319 Y C 1.787 177.759 175.900 0.120 0.000 1.137 319 Y CA 1.337 59.440 58.100 0.006 0.000 1.163 319 Y CB -0.167 38.211 38.460 -0.136 0.000 0.988 319 Y HN 0.119 nan 8.280 nan 0.000 0.518 320 L N -0.497 120.853 121.223 0.211 0.000 2.131 320 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 320 L C 2.677 179.582 176.870 0.058 0.000 1.092 320 L CA 1.416 56.339 54.840 0.138 0.000 0.759 320 L CB -0.503 41.699 42.059 0.239 0.000 0.903 320 L HN 0.111 nan 8.230 nan 0.000 0.435 321 R N -0.318 120.226 120.500 0.073 0.000 2.075 321 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 321 R C 2.509 178.824 176.300 0.026 0.000 1.126 321 R CA 1.647 57.776 56.100 0.049 0.000 0.963 321 R CB -0.025 30.309 30.300 0.056 0.000 0.858 321 R HN 0.218 nan 8.270 nan 0.000 0.435 322 S N -0.575 115.141 115.700 0.026 0.000 2.368 322 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 322 S C 1.860 176.438 174.600 -0.037 0.000 1.029 322 S CA 1.818 60.030 58.200 0.019 0.000 0.988 322 S CB -0.100 63.151 63.200 0.084 0.000 0.838 322 S HN 0.632 nan 8.310 nan 0.000 0.462 323 T N -1.321 113.157 114.554 -0.126 0.000 3.067 323 T HA 0.168 4.518 4.350 -0.000 0.000 0.257 323 T C 0.623 175.283 174.700 -0.066 0.000 1.105 323 T CA -0.028 61.982 62.100 -0.149 0.000 1.104 323 T CB -0.074 68.594 68.868 -0.333 0.000 0.925 323 T HN 0.110 nan 8.240 nan 0.000 0.498 324 R N 0.592 121.072 120.500 -0.034 0.000 3.641 324 R HA -0.090 4.250 4.340 -0.000 0.000 0.286 324 R C 0.248 176.551 176.300 0.005 0.000 1.153 324 R CA 0.734 56.832 56.100 -0.003 0.000 0.775 324 R CB -2.724 27.576 30.300 0.000 0.000 1.215 324 R HN 0.779 nan 8.270 nan 0.000 0.474 325 A N 0.468 123.291 122.820 0.005 0.000 2.256 325 A HA 0.545 4.865 4.320 -0.000 0.000 0.318 325 A C 0.240 177.865 177.584 0.068 0.000 1.103 325 A CA -0.377 51.681 52.037 0.034 0.000 0.860 325 A CB 0.966 19.990 19.000 0.039 0.000 1.182 325 A HN 0.243 nan 8.150 nan 0.000 0.501 326 Q N 0.485 120.327 119.800 0.071 0.000 2.293 326 Q HA 0.575 4.915 4.340 -0.000 0.000 0.261 326 Q C -0.402 175.646 176.000 0.080 0.000 0.960 326 Q CA -0.717 55.126 55.803 0.066 0.000 0.882 326 Q CB 1.516 30.280 28.738 0.044 0.000 1.275 326 Q HN 0.923 nan 8.270 nan 0.000 0.445 327 A N 2.688 125.536 122.820 0.046 0.000 2.401 327 A HA 0.548 4.868 4.320 -0.000 0.000 0.259 327 A C -0.034 177.564 177.584 0.023 0.000 1.103 327 A CA 0.144 52.173 52.037 -0.015 0.000 0.789 327 A CB 0.377 19.268 19.000 -0.181 0.000 1.035 327 A HN 0.866 nan 8.150 nan 0.000 0.491 328 A N 4.479 127.355 122.820 0.093 0.000 2.548 328 A HA 0.456 4.776 4.320 -0.000 0.000 0.247 328 A C -2.153 175.488 177.584 0.095 0.000 1.067 328 A CA -0.755 51.355 52.037 0.122 0.000 0.757 328 A CB -0.797 18.426 19.000 0.371 0.000 0.996 328 A HN 0.634 nan 8.150 nan 0.000 0.504 329 P HA -0.010 nan 4.420 nan 0.000 0.264 329 P C 0.577 177.867 177.300 -0.016 0.000 1.183 329 P CA 0.171 63.228 63.100 -0.071 0.000 0.763 329 P CB 0.461 32.043 31.700 -0.196 0.000 0.807 330 K N 2.119 122.568 120.400 0.083 0.000 2.089 330 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 330 K C 1.794 178.516 176.600 0.204 0.000 1.048 330 K CA 2.197 58.590 56.287 0.177 0.000 0.926 330 K CB -0.603 31.979 32.500 0.137 0.000 0.714 330 K HN 0.727 nan 8.250 nan 0.000 0.448 331 H N -0.049 119.090 119.070 0.116 0.000 2.518 331 H HA 0.001 4.557 4.556 -0.000 0.000 0.289 331 H C 1.621 176.949 175.328 0.001 0.000 1.051 331 H CA 0.832 56.920 56.048 0.067 0.000 1.280 331 H CB -0.463 29.311 29.762 0.020 0.000 1.380 331 H HN 0.096 nan 8.280 nan 0.000 0.566 332 L N -0.610 120.287 121.223 -0.543 0.000 2.275 332 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 332 L C 0.102 176.698 176.870 -0.457 0.000 1.119 332 L CA 0.408 54.837 54.840 -0.685 0.000 0.790 332 L CB -0.254 40.968 42.059 -1.396 0.000 0.919 332 L HN 0.188 nan 8.230 nan 0.000 0.443 333 F N -0.745 119.160 119.950 -0.076 0.000 2.405 333 F HA 0.113 4.640 4.527 -0.000 0.000 0.355 333 F C 1.224 177.032 175.800 0.013 0.000 1.121 333 F CA -0.559 57.438 58.000 -0.006 0.000 1.112 333 F CB 1.077 40.056 39.000 -0.035 0.000 1.126 333 F HN -0.280 nan 8.300 nan 0.000 0.481 334 V N -0.097 119.899 119.914 0.138 0.000 2.626 334 V HA -0.075 4.045 4.120 -0.000 0.000 0.252 334 V C 0.744 176.910 176.094 0.121 0.000 1.067 334 V CA 1.393 63.762 62.300 0.115 0.000 1.081 334 V CB -0.275 31.594 31.823 0.078 0.000 0.686 334 V HN 0.599 nan 8.190 nan 0.000 0.468 335 S N 0.071 115.841 115.700 0.117 0.000 2.669 335 S HA 0.510 4.980 4.470 -0.000 0.000 0.315 335 S C 0.036 174.707 174.600 0.117 0.000 1.106 335 S CA -0.556 57.707 58.200 0.105 0.000 1.107 335 S CB 1.218 64.458 63.200 0.067 0.000 0.990 335 S HN 0.623 nan 8.310 nan 0.000 0.471 336 Q N 2.400 122.231 119.800 0.052 0.000 2.112 336 Q HA 0.298 4.638 4.340 -0.000 0.000 0.222 336 Q C -0.021 175.885 176.000 -0.157 0.000 0.798 336 Q CA -0.252 55.508 55.803 -0.071 0.000 1.060 336 Q CB 0.828 29.485 28.738 -0.134 0.000 1.184 336 Q HN 0.804 nan 8.270 nan 0.000 0.475 337 S N 0.083 115.816 115.700 0.054 0.000 3.698 337 S HA -0.204 4.266 4.470 -0.000 0.000 0.338 337 S C 0.102 174.702 174.600 -0.001 0.000 1.089 337 S CA 1.042 59.292 58.200 0.083 0.000 0.991 337 S CB -1.566 61.730 63.200 0.161 0.000 0.909 337 S HN 0.659 nan 8.310 nan 0.000 0.485 338 H N -0.802 118.362 119.070 0.158 0.000 2.652 338 H HA 0.307 4.863 4.556 -0.000 0.000 0.274 338 H C 0.743 176.135 175.328 0.108 0.000 1.021 338 H CA 0.137 56.255 56.048 0.116 0.000 1.187 338 H CB 0.679 30.505 29.762 0.106 0.000 1.505 338 H HN 0.274 nan 8.280 nan 0.000 0.530 339 S N 2.202 118.025 115.700 0.205 0.000 2.646 339 S HA 0.193 4.663 4.470 -0.000 0.000 0.276 339 S C -2.222 172.467 174.600 0.149 0.000 1.222 339 S CA -1.364 56.935 58.200 0.164 0.000 1.014 339 S CB 1.016 64.305 63.200 0.147 0.000 0.991 339 S HN 0.144 nan 8.310 nan 0.000 0.533 340 P HA 0.130 nan 4.420 nan 0.000 0.262 340 P C -2.461 174.926 177.300 0.144 0.000 1.182 340 P CA -0.804 62.372 63.100 0.127 0.000 0.761 340 P CB -0.688 31.082 31.700 0.116 0.000 0.795 341 P HA 0.169 nan 4.420 nan 0.000 0.273 341 P C -2.433 174.980 177.300 0.189 0.000 1.250 341 P CA -1.658 61.545 63.100 0.171 0.000 0.793 341 P CB -0.843 30.949 31.700 0.154 0.000 1.011 342 P HA 0.128 nan 4.420 nan 0.000 0.275 342 P C -0.043 177.416 177.300 0.266 0.000 1.276 342 P CA -0.300 62.947 63.100 0.246 0.000 0.782 342 P CB 0.149 32.031 31.700 0.304 0.000 0.851 343 L N 4.110 125.489 121.223 0.261 0.000 2.584 343 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 343 L C 1.453 178.446 176.870 0.205 0.000 1.195 343 L CA 2.135 57.142 54.840 0.280 0.000 0.920 343 L CB -0.743 41.509 42.059 0.323 0.000 1.173 343 L HN 0.832 nan 8.230 nan 0.000 0.489 344 G N 3.369 112.217 108.800 0.081 0.000 2.234 344 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 344 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 344 G C 0.198 174.741 174.900 -0.595 0.000 0.997 344 G CA 0.121 44.977 45.100 -0.406 0.000 0.623 344 G HN 0.481 nan 8.290 nan 0.000 0.514 345 F N 2.836 122.567 119.950 -0.366 0.000 2.350 345 F HA 0.569 5.096 4.527 -0.000 0.000 0.365 345 F C 0.616 176.255 175.800 -0.269 0.000 1.122 345 F CA -0.432 57.274 58.000 -0.490 0.000 1.139 345 F CB 1.251 39.728 39.000 -0.872 0.000 1.220 345 F HN -0.042 nan 8.300 nan 0.000 0.499 346 Q N 2.283 122.015 119.800 -0.113 0.000 2.266 346 Q HA 0.393 4.733 4.340 -0.000 0.000 0.261 346 Q C -0.299 175.685 176.000 -0.027 0.000 0.985 346 Q CA -1.015 54.765 55.803 -0.038 0.000 0.873 346 Q CB 2.811 31.521 28.738 -0.046 0.000 1.306 346 Q HN 0.297 nan 8.270 nan 0.000 0.447 347 V N 1.458 121.379 119.914 0.011 0.000 2.644 347 V HA 0.105 4.225 4.120 -0.000 0.000 0.305 347 V C 1.452 177.544 176.094 -0.002 0.000 1.053 347 V CA 2.083 64.392 62.300 0.015 0.000 1.186 347 V CB -0.018 31.817 31.823 0.020 0.000 0.895 347 V HN 1.132 nan 8.190 nan 0.000 0.490 348 G N 3.778 112.582 108.800 0.006 0.000 2.258 348 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.233 348 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.233 348 G C 0.223 175.127 174.900 0.007 0.000 1.006 348 G CA 0.159 45.264 45.100 0.009 0.000 0.620 348 G HN 0.545 nan 8.290 nan 0.000 0.511 349 M N 0.996 120.580 119.600 -0.026 0.000 2.245 349 M HA 0.399 4.879 4.480 -0.000 0.000 0.330 349 M C 0.700 176.996 176.300 -0.005 0.000 1.098 349 M CA 0.632 55.899 55.300 -0.054 0.000 1.172 349 M CB 0.617 33.126 32.600 -0.151 0.000 1.467 349 M HN 0.121 nan 8.290 nan 0.000 0.454 350 K N 2.491 122.893 120.400 0.003 0.000 2.238 350 K HA 0.894 5.214 4.320 -0.000 0.000 0.239 350 K C -0.995 175.597 176.600 -0.013 0.000 0.987 350 K CA -0.804 55.538 56.287 0.093 0.000 0.857 350 K CB 2.094 34.780 32.500 0.310 0.000 1.154 350 K HN 0.660 nan 8.250 nan 0.000 0.439 351 L N -2.738 118.548 121.223 0.105 0.000 2.963 351 L HA 0.530 4.870 4.340 -0.000 0.000 0.273 351 L C -1.519 175.505 176.870 0.256 0.000 1.078 351 L CA -1.169 53.737 54.840 0.110 0.000 0.970 351 L CB 1.730 43.953 42.059 0.273 0.000 1.564 351 L HN 0.466 nan 8.230 nan 0.000 0.381 352 E N 0.361 120.694 120.200 0.222 0.000 2.183 352 E HA 0.783 5.133 4.350 -0.000 0.000 0.271 352 E C -1.076 175.639 176.600 0.192 0.000 0.919 352 E CA -0.908 55.665 56.400 0.288 0.000 0.781 352 E CB 2.269 32.173 29.700 0.340 0.000 1.140 352 E HN 0.805 nan 8.360 nan 0.000 0.402 353 A N 2.232 125.176 122.820 0.206 0.000 2.486 353 A HA 0.466 4.786 4.320 -0.000 0.000 0.300 353 A C -0.756 177.061 177.584 0.390 0.000 1.048 353 A CA -0.682 51.493 52.037 0.231 0.000 0.696 353 A CB 1.312 20.343 19.000 0.051 0.000 1.278 353 A HN 0.386 nan 8.150 nan 0.000 0.405 354 V N 2.399 122.538 119.914 0.374 0.000 2.521 354 V HA 0.084 4.204 4.120 -0.000 0.000 0.286 354 V C 0.342 176.658 176.094 0.370 0.000 1.034 354 V CA -0.006 62.485 62.300 0.319 0.000 1.045 354 V CB 0.963 32.970 31.823 0.307 0.000 0.974 354 V HN 0.886 nan 8.190 nan 0.000 0.480 355 D N 4.951 125.403 120.400 0.087 0.000 2.342 355 D HA 0.061 4.701 4.640 -0.000 0.000 0.260 355 D C 1.386 177.596 176.300 -0.151 0.000 1.278 355 D CA 0.110 53.964 54.000 -0.245 0.000 0.910 355 D CB 0.510 40.919 40.800 -0.651 0.000 1.079 355 D HN 0.420 nan 8.370 nan 0.000 0.496 356 R N 3.118 123.532 120.500 -0.144 0.000 2.159 356 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 356 R C 1.724 177.899 176.300 -0.208 0.000 1.131 356 R CA 1.033 56.940 56.100 -0.321 0.000 0.982 356 R CB 0.003 29.914 30.300 -0.647 0.000 0.868 356 R HN 0.551 nan 8.270 nan 0.000 0.453 357 M N -0.358 119.159 119.600 -0.139 0.000 2.506 357 M HA -0.039 4.441 4.480 -0.000 0.000 0.260 357 M C -0.325 175.912 176.300 -0.105 0.000 1.104 357 M CA 1.099 56.346 55.300 -0.088 0.000 1.112 357 M CB 0.313 32.917 32.600 0.006 0.000 1.401 357 M HN 0.002 nan 8.290 nan 0.000 0.473 358 N N -0.386 118.216 118.700 -0.164 0.000 2.726 358 N HA 0.144 4.884 4.740 -0.000 0.000 0.253 358 N C -2.238 173.192 175.510 -0.134 0.000 1.530 358 N CA -0.863 52.090 53.050 -0.162 0.000 0.772 358 N CB 0.858 39.202 38.487 -0.239 0.000 1.220 358 N HN -0.055 nan 8.380 nan 0.000 0.508 359 P HA -0.135 nan 4.420 nan 0.000 0.231 359 P C 0.899 178.193 177.300 -0.010 0.000 1.158 359 P CA 0.966 64.038 63.100 -0.047 0.000 0.763 359 P CB 0.251 31.923 31.700 -0.047 0.000 0.805 360 S N -0.984 114.697 115.700 -0.030 0.000 2.489 360 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 360 S C 0.969 175.570 174.600 0.003 0.000 0.995 360 S CA 0.063 58.259 58.200 -0.008 0.000 0.934 360 S CB -0.935 62.251 63.200 -0.023 0.000 0.771 360 S HN 0.087 nan 8.310 nan 0.000 0.522 361 L N 2.445 123.650 121.223 -0.030 0.000 2.276 361 L HA 0.537 4.877 4.340 -0.000 0.000 0.286 361 L C -0.806 176.089 176.870 0.041 0.000 1.061 361 L CA -0.805 54.016 54.840 -0.032 0.000 0.807 361 L CB 1.528 43.505 42.059 -0.136 0.000 1.177 361 L HN -0.006 nan 8.230 nan 0.000 0.429 362 V N 2.448 122.423 119.914 0.101 0.000 2.398 362 V HA 0.406 4.526 4.120 -0.000 0.000 0.286 362 V C -0.105 176.079 176.094 0.149 0.000 1.026 362 V CA -0.393 62.020 62.300 0.188 0.000 0.868 362 V CB 1.612 33.613 31.823 0.296 0.000 0.982 362 V HN 0.881 nan 8.190 nan 0.000 0.443 363 C N 3.620 123.044 119.300 0.206 0.000 2.779 363 C HA 0.594 5.054 4.460 -0.000 0.000 0.314 363 C C 0.268 175.338 174.990 0.134 0.000 1.231 363 C CA -1.003 58.102 59.018 0.146 0.000 1.652 363 C CB 1.838 29.742 27.740 0.273 0.000 2.198 363 C HN 0.602 nan 8.230 nan 0.000 0.483 364 V N 2.565 122.437 119.914 -0.069 0.000 2.540 364 V HA 0.430 4.550 4.120 -0.000 0.000 0.297 364 V C 0.632 176.761 176.094 0.058 0.000 1.024 364 V CA 0.831 63.068 62.300 -0.104 0.000 1.105 364 V CB 0.139 31.526 31.823 -0.727 0.000 0.938 364 V HN 1.100 nan 8.190 nan 0.000 0.482 365 A N 4.680 127.607 122.820 0.178 0.000 2.566 365 A HA 0.905 5.225 4.320 -0.000 0.000 0.292 365 A C -0.531 177.119 177.584 0.110 0.000 1.112 365 A CA -0.578 51.434 52.037 -0.041 0.000 0.707 365 A CB 2.133 20.906 19.000 -0.378 0.000 1.302 365 A HN 0.658 nan 8.150 nan 0.000 0.409 366 S N -0.803 114.916 115.700 0.032 0.000 2.599 366 S HA 0.626 5.096 4.470 -0.000 0.000 0.294 366 S C -0.774 173.853 174.600 0.044 0.000 1.094 366 S CA -0.531 57.729 58.200 0.099 0.000 0.931 366 S CB 1.783 65.084 63.200 0.169 0.000 1.093 366 S HN 0.754 nan 8.310 nan 0.000 0.488 367 V N 1.922 121.864 119.914 0.046 0.000 2.406 367 V HA 0.360 4.480 4.120 -0.000 0.000 0.272 367 V C 0.742 176.855 176.094 0.032 0.000 1.043 367 V CA 0.025 62.350 62.300 0.043 0.000 0.915 367 V CB 1.048 32.876 31.823 0.007 0.000 0.988 367 V HN 1.072 nan 8.190 nan 0.000 0.466 368 T N 2.207 116.765 114.554 0.006 0.000 2.975 368 T HA 0.173 4.523 4.350 -0.000 0.000 0.261 368 T C -0.220 174.488 174.700 0.014 0.000 0.984 368 T CA 0.159 62.253 62.100 -0.011 0.000 0.911 368 T CB -0.015 68.819 68.868 -0.056 0.000 1.127 368 T HN 0.763 nan 8.240 nan 0.000 0.514 369 D N 0.080 120.496 120.400 0.027 0.000 2.717 369 D HA 0.467 5.107 4.640 -0.000 0.000 0.223 369 D C -1.638 174.829 176.300 0.278 0.000 1.240 369 D CA -0.245 53.865 54.000 0.183 0.000 0.801 369 D CB 2.421 43.379 40.800 0.263 0.000 1.556 369 D HN -0.088 nan 8.370 nan 0.000 0.462 370 V N 2.261 122.422 119.914 0.411 0.000 2.577 370 V HA 0.610 4.730 4.120 -0.000 0.000 0.303 370 V C -0.652 175.742 176.094 0.500 0.000 1.042 370 V CA -0.628 61.937 62.300 0.442 0.000 0.872 370 V CB 1.977 33.968 31.823 0.281 0.000 0.998 370 V HN 0.449 nan 8.190 nan 0.000 0.423 371 V N 4.227 124.454 119.914 0.521 0.000 2.610 371 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 371 V C 0.090 176.350 176.094 0.276 0.000 1.067 371 V CA -0.521 62.016 62.300 0.395 0.000 0.894 371 V CB 1.330 33.364 31.823 0.351 0.000 1.015 371 V HN 1.003 nan 8.190 nan 0.000 0.432 372 D N 3.162 123.699 120.400 0.229 0.000 3.608 372 D HA -0.274 4.366 4.640 -0.000 0.000 0.152 372 D C 1.638 178.051 176.300 0.189 0.000 0.971 372 D CA 2.159 56.269 54.000 0.183 0.000 1.072 372 D CB -0.707 40.182 40.800 0.149 0.000 0.507 372 D HN 0.865 nan 8.370 nan 0.000 0.520 373 S N 0.881 116.676 115.700 0.159 0.000 2.593 373 S HA 0.151 4.621 4.470 -0.000 0.000 0.217 373 S C 0.886 175.587 174.600 0.168 0.000 0.966 373 S CA 0.266 58.559 58.200 0.156 0.000 0.914 373 S CB 0.446 63.717 63.200 0.119 0.000 0.776 373 S HN 0.293 nan 8.310 nan 0.000 0.523 374 R N 0.281 120.899 120.500 0.196 0.000 2.873 374 R HA 0.734 5.074 4.340 -0.000 0.000 0.264 374 R C -1.051 175.482 176.300 0.389 0.000 1.026 374 R CA -0.856 55.349 56.100 0.175 0.000 1.002 374 R CB 1.187 31.579 30.300 0.154 0.000 1.174 374 R HN 0.430 nan 8.270 nan 0.000 0.488 375 F N -1.154 118.942 119.950 0.242 0.000 2.643 375 F HA 0.580 5.107 4.527 -0.000 0.000 0.314 375 F C -1.458 174.257 175.800 -0.141 0.000 1.096 375 F CA -1.558 56.518 58.000 0.128 0.000 0.953 375 F CB 0.889 39.859 39.000 -0.051 0.000 1.345 375 F HN 0.196 nan 8.300 nan 0.000 0.468 376 L N 2.571 123.580 121.223 -0.358 0.000 2.287 376 L HA 0.703 5.043 4.340 -0.000 0.000 0.287 376 L C -1.082 175.594 176.870 -0.325 0.000 1.022 376 L CA -0.722 53.627 54.840 -0.819 0.000 0.814 376 L CB 1.506 42.791 42.059 -1.290 0.000 1.217 376 L HN 0.600 nan 8.230 nan 0.000 0.420 377 V N 5.166 124.828 119.914 -0.420 0.000 2.406 377 V HA 0.290 4.410 4.120 -0.000 0.000 0.272 377 V C -0.521 175.304 176.094 -0.447 0.000 1.043 377 V CA -0.468 61.569 62.300 -0.439 0.000 0.915 377 V CB 0.777 32.148 31.823 -0.752 0.000 0.988 377 V HN 0.836 nan 8.190 nan 0.000 0.466 378 H N 4.413 123.232 119.070 -0.418 0.000 2.524 378 H HA 0.558 5.114 4.556 0.000 0.000 0.353 378 H C -1.202 173.912 175.328 -0.355 0.000 1.136 378 H CA -1.104 54.790 56.048 -0.257 0.000 1.193 378 H CB 1.283 31.001 29.762 -0.074 0.000 1.558 378 H HN 0.452 nan 8.280 nan 0.000 0.515 379 F N 3.217 122.823 119.950 -0.572 0.000 2.375 379 F HA 0.166 4.693 4.527 -0.000 0.000 0.362 379 F C 0.176 175.791 175.800 -0.309 0.000 1.129 379 F CA -0.730 57.073 58.000 -0.328 0.000 1.154 379 F CB 0.257 39.107 39.000 -0.250 0.000 1.205 379 F HN 0.545 nan 8.300 nan 0.000 0.513 380 D N 3.882 124.290 120.400 0.013 0.000 2.586 380 D HA -0.059 4.581 4.640 -0.000 0.000 0.234 380 D C 0.602 177.000 176.300 0.163 0.000 1.132 380 D CA 0.964 55.050 54.000 0.142 0.000 0.860 380 D CB 0.103 41.037 40.800 0.222 0.000 1.159 380 D HN 0.470 nan 8.370 nan 0.000 0.490 381 N N 0.176 118.969 118.700 0.155 0.000 2.828 381 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 381 N C -0.886 174.495 175.510 -0.215 0.000 1.044 381 N CA 0.760 53.809 53.050 -0.002 0.000 0.851 381 N CB -1.563 36.872 38.487 -0.086 0.000 1.136 381 N HN 0.504 nan 8.380 nan 0.000 0.572 382 W N 1.228 122.578 121.300 0.084 0.000 2.485 382 W HA 0.401 5.061 4.660 -0.000 0.000 0.364 382 W C 0.971 177.648 176.519 0.264 0.000 1.171 382 W CA -0.597 56.828 57.345 0.133 0.000 1.304 382 W CB 0.397 29.911 29.460 0.091 0.000 1.335 382 W HN -0.026 nan 8.180 nan 0.000 0.643 383 D N -0.543 120.191 120.400 0.556 0.000 2.414 383 D HA -0.038 4.602 4.640 -0.000 0.000 0.259 383 D C 0.778 177.377 176.300 0.499 0.000 1.269 383 D CA -0.074 54.190 54.000 0.441 0.000 1.028 383 D CB 0.141 41.129 40.800 0.314 0.000 1.093 383 D HN 0.471 nan 8.370 nan 0.000 0.545 384 D N -2.008 118.616 120.400 0.375 0.000 2.340 384 D HA -0.116 4.524 4.640 -0.000 0.000 0.220 384 D C 1.429 177.836 176.300 0.178 0.000 1.039 384 D CA 0.822 55.022 54.000 0.333 0.000 0.866 384 D CB -0.755 40.189 40.800 0.241 0.000 0.913 384 D HN 0.465 nan 8.370 nan 0.000 0.523 385 T N -2.116 112.458 114.554 0.034 0.000 2.915 385 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 385 T C 1.510 175.985 174.700 -0.375 0.000 1.071 385 T CA 0.721 62.651 62.100 -0.283 0.000 1.132 385 T CB -0.851 67.735 68.868 -0.470 0.000 0.878 385 T HN 0.171 nan 8.240 nan 0.000 0.479 386 Y N 1.456 121.773 120.300 0.029 0.000 2.546 386 Y HA 0.311 4.861 4.550 -0.000 0.000 0.287 386 Y C 0.706 176.758 175.900 0.253 0.000 1.158 386 Y CA -1.140 56.950 58.100 -0.016 0.000 1.307 386 Y CB -0.489 37.751 38.460 -0.366 0.000 1.036 386 Y HN 0.191 nan 8.280 nan 0.000 0.532 387 D N 0.409 121.003 120.400 0.323 0.000 2.423 387 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 387 D C -0.547 175.858 176.300 0.175 0.000 1.142 387 D CA 0.659 54.770 54.000 0.186 0.000 0.884 387 D CB 0.276 41.129 40.800 0.089 0.000 1.199 387 D HN 0.272 nan 8.370 nan 0.000 0.438 388 Y N -2.050 118.245 120.300 -0.008 0.000 2.552 388 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 388 Y C -1.518 174.283 175.900 -0.165 0.000 1.094 388 Y CA -1.630 56.444 58.100 -0.043 0.000 1.028 388 Y CB 0.451 38.908 38.460 -0.004 0.000 1.321 388 Y HN 0.268 nan 8.280 nan 0.000 0.456 389 W N 2.763 124.113 121.300 0.084 0.000 2.365 389 W HA 0.614 5.274 4.660 -0.000 0.000 0.316 389 W C -0.127 176.310 176.519 -0.136 0.000 1.164 389 W CA 0.089 57.391 57.345 -0.072 0.000 1.204 389 W CB 1.571 30.999 29.460 -0.054 0.000 1.213 389 W HN 1.034 nan 8.180 nan 0.000 0.539 390 C N 0.888 120.049 119.300 -0.232 0.000 3.316 390 C HA 0.784 5.244 4.460 -0.000 0.000 0.360 390 C C -0.632 173.908 174.990 -0.750 0.000 1.560 390 C CA -0.890 57.915 59.018 -0.354 0.000 1.229 390 C CB 1.257 28.877 27.740 -0.199 0.000 1.823 390 C HN 0.675 nan 8.230 nan 0.000 0.440 391 D N -0.856 119.264 120.400 -0.467 0.000 2.553 391 D HA 0.627 5.267 4.640 -0.000 0.000 0.249 391 D C -2.481 173.737 176.300 -0.137 0.000 1.062 391 D CA -1.846 51.976 54.000 -0.297 0.000 1.085 391 D CB 0.461 41.216 40.800 -0.075 0.000 1.350 391 D HN 0.244 nan 8.370 nan 0.000 0.575 392 P HA -0.052 nan 4.420 nan 0.000 0.223 392 P C 0.869 178.222 177.300 0.089 0.000 1.144 392 P CA 1.436 64.542 63.100 0.011 0.000 0.783 392 P CB 0.066 31.863 31.700 0.162 0.000 0.771 393 S N -2.820 112.912 115.700 0.054 0.000 2.556 393 S HA 0.109 4.579 4.470 -0.000 0.000 0.216 393 S C 0.922 175.503 174.600 -0.031 0.000 0.970 393 S CA -0.398 57.828 58.200 0.044 0.000 0.912 393 S CB -0.859 62.369 63.200 0.045 0.000 0.790 393 S HN -0.008 nan 8.310 nan 0.000 0.504 394 S N 3.413 119.091 115.700 -0.037 0.000 2.563 394 S HA 0.155 4.625 4.470 -0.000 0.000 0.294 394 S C -1.500 172.972 174.600 -0.213 0.000 1.279 394 S CA -0.846 57.309 58.200 -0.075 0.000 1.069 394 S CB 0.594 63.810 63.200 0.027 0.000 0.828 394 S HN 0.293 nan 8.310 nan 0.000 0.497 395 P HA 0.050 nan 4.420 nan 0.000 0.242 395 P C -0.141 176.712 177.300 -0.746 0.000 1.197 395 P CA 0.788 63.464 63.100 -0.707 0.000 0.765 395 P CB -0.109 30.943 31.700 -1.079 0.000 0.936 396 Y N -0.091 120.086 120.300 -0.204 0.000 2.458 396 Y HA 0.260 4.810 4.550 -0.000 0.000 0.256 396 Y C 1.472 177.249 175.900 -0.205 0.000 1.159 396 Y CA -0.649 57.360 58.100 -0.153 0.000 1.261 396 Y CB -0.213 38.206 38.460 -0.068 0.000 1.119 396 Y HN -0.037 nan 8.280 nan 0.000 0.524 397 I N -2.766 117.649 120.570 -0.259 0.000 2.846 397 I HA 0.648 4.818 4.170 -0.000 0.000 0.307 397 I C -0.729 175.001 176.117 -0.645 0.000 1.053 397 I CA -0.863 60.335 61.300 -0.169 0.000 1.050 397 I CB 2.399 40.562 38.000 0.272 0.000 1.239 397 I HN -0.158 nan 8.210 nan 0.000 0.439 398 H N 1.379 120.357 119.070 -0.155 0.000 3.046 398 H HA 0.460 5.016 4.556 -0.000 0.000 0.361 398 H C -2.817 172.015 175.328 -0.827 0.000 1.235 398 H CA -1.505 54.122 56.048 -0.702 0.000 1.146 398 H CB 2.249 31.419 29.762 -0.987 0.000 1.859 398 H HN 0.433 nan 8.280 nan 0.000 0.548 399 P HA 0.000 nan 4.420 nan 0.000 0.272 399 P C 0.196 177.329 177.300 -0.278 0.000 1.223 399 P CA -0.392 62.274 63.100 -0.724 0.000 0.784 399 P CB 0.786 32.104 31.700 -0.638 0.000 0.923 400 V N 1.950 121.639 119.914 -0.374 0.000 2.625 400 V HA 0.116 4.236 4.120 -0.000 0.000 0.305 400 V C 1.856 177.754 176.094 -0.326 0.000 1.055 400 V CA 2.375 64.275 62.300 -0.666 0.000 1.209 400 V CB -0.839 30.358 31.823 -1.043 0.000 0.877 400 V HN 1.100 nan 8.190 nan 0.000 0.489 401 G N 4.147 112.866 108.800 -0.135 0.000 2.213 401 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.236 401 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.236 401 G C 0.536 175.493 174.900 0.095 0.000 0.991 401 G CA 0.615 45.735 45.100 0.033 0.000 0.629 401 G HN 0.888 nan 8.290 nan 0.000 0.517 402 W N 0.810 122.067 121.300 -0.073 0.000 2.333 402 W HA -0.110 4.550 4.660 0.000 0.000 0.316 402 W C 2.610 179.087 176.519 -0.071 0.000 1.215 402 W CA 2.838 60.122 57.345 -0.103 0.000 1.278 402 W CB -0.659 28.706 29.460 -0.158 0.000 1.154 402 W HN 0.356 nan 8.180 nan 0.000 0.486 403 C N -0.172 119.249 119.300 0.202 0.000 2.413 403 C HA -0.252 4.208 4.460 -0.000 0.000 0.276 403 C C 2.767 177.681 174.990 -0.125 0.000 1.236 403 C CA 1.633 60.647 59.018 -0.008 0.000 1.735 403 C CB -1.429 26.421 27.740 0.184 0.000 2.031 403 C HN 0.504 nan 8.230 nan 0.000 0.474 404 Q N 0.882 120.675 119.800 -0.012 0.000 2.084 404 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 404 Q C 2.213 178.152 176.000 -0.102 0.000 0.978 404 Q CA 1.442 57.231 55.803 -0.023 0.000 0.844 404 Q CB -0.179 28.593 28.738 0.056 0.000 0.898 404 Q HN 0.646 nan 8.270 nan 0.000 0.426 405 K N -0.081 120.231 120.400 -0.147 0.000 2.103 405 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 405 K C 1.864 178.289 176.600 -0.291 0.000 1.048 405 K CA 1.051 57.220 56.287 -0.197 0.000 0.930 405 K CB 0.073 32.453 32.500 -0.200 0.000 0.716 405 K HN 0.248 nan 8.250 nan 0.000 0.444 406 Q N -0.537 118.984 119.800 -0.466 0.000 2.403 406 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 406 Q C 0.821 176.630 176.000 -0.318 0.000 0.932 406 Q CA 0.570 56.061 55.803 -0.520 0.000 0.945 406 Q CB 0.618 28.765 28.738 -0.985 0.000 1.045 406 Q HN 0.511 nan 8.270 nan 0.000 0.511 407 G N 2.240 110.907 108.800 -0.221 0.000 2.341 407 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 407 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 407 G C -0.148 174.675 174.900 -0.128 0.000 1.021 407 G CA 0.431 45.448 45.100 -0.139 0.000 0.905 407 G HN 0.090 nan 8.290 nan 0.000 0.508 408 K N 0.452 120.758 120.400 -0.158 0.000 2.138 408 K HA 0.461 4.781 4.320 -0.000 0.000 0.263 408 K C -2.302 174.282 176.600 -0.027 0.000 0.965 408 K CA -2.093 54.139 56.287 -0.092 0.000 0.868 408 K CB 1.996 34.433 32.500 -0.105 0.000 1.083 408 K HN 0.089 nan 8.250 nan 0.000 0.443 409 P HA 0.065 nan 4.420 nan 0.000 0.271 409 P C -0.543 176.774 177.300 0.029 0.000 1.220 409 P CA -0.539 62.565 63.100 0.006 0.000 0.768 409 P CB 0.507 32.206 31.700 -0.002 0.000 0.848 410 L N 3.837 125.069 121.223 0.014 0.000 2.275 410 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 410 L C -0.119 176.681 176.870 -0.117 0.000 1.046 410 L CA 0.171 55.007 54.840 -0.007 0.000 0.805 410 L CB 0.881 42.943 42.059 0.005 0.000 1.193 410 L HN 0.245 nan 8.230 nan 0.000 0.426 411 T N 7.503 121.988 114.554 -0.114 0.000 2.727 411 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 411 T C -2.312 172.188 174.700 -0.333 0.000 0.915 411 T CA -0.730 61.276 62.100 -0.158 0.000 1.066 411 T CB 0.516 69.333 68.868 -0.084 0.000 0.891 411 T HN 0.501 nan 8.240 nan 0.000 0.516 412 P HA 0.296 nan 4.420 nan 0.000 0.275 412 P C -2.542 174.489 177.300 -0.449 0.000 1.266 412 P CA -1.712 60.864 63.100 -0.872 0.000 0.793 412 P CB -0.492 30.734 31.700 -0.789 0.000 1.074 413 P HA 0.012 nan 4.420 nan 0.000 0.268 413 P C -0.256 177.001 177.300 -0.071 0.000 1.208 413 P CA 0.094 63.108 63.100 -0.144 0.000 0.777 413 P CB 0.075 31.718 31.700 -0.095 0.000 0.875 414 Q N 2.195 121.867 119.800 -0.214 0.000 2.269 414 Q HA -0.116 4.224 4.340 -0.000 0.000 0.300 414 Q C -0.117 175.735 176.000 -0.246 0.000 1.070 414 Q CA 0.648 56.174 55.803 -0.463 0.000 0.957 414 Q CB -0.313 27.601 28.738 -1.373 0.000 1.131 414 Q HN 0.444 nan 8.270 nan 0.000 0.377 415 D N 1.999 122.310 120.400 -0.148 0.000 2.945 415 D HA -0.277 4.363 4.640 -0.000 0.000 0.225 415 D C -0.826 175.464 176.300 -0.016 0.000 1.158 415 D CA 0.820 54.770 54.000 -0.083 0.000 0.805 415 D CB -1.769 38.957 40.800 -0.124 0.000 1.098 415 D HN 0.571 nan 8.370 nan 0.000 0.426 416 Y N 1.563 121.813 120.300 -0.084 0.000 2.717 416 Y HA 0.156 4.706 4.550 -0.000 0.000 0.330 416 Y C -1.189 174.705 175.900 -0.010 0.000 1.217 416 Y CA -0.750 57.331 58.100 -0.031 0.000 1.506 416 Y CB 0.508 38.950 38.460 -0.030 0.000 1.268 416 Y HN -0.014 nan 8.280 nan 0.000 0.561 420 D N 0.297 120.748 120.400 0.086 0.000 2.310 420 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 420 D C 1.093 177.437 176.300 0.073 0.000 0.965 420 D CA 0.919 54.954 54.000 0.058 0.000 0.879 420 D CB -0.446 40.378 40.800 0.039 0.000 0.921 420 D HN 0.386 nan 8.370 nan 0.000 0.510 421 N N -0.636 118.125 118.700 0.102 0.000 2.230 421 N HA 0.056 4.796 4.740 -0.000 0.000 0.202 421 N C -0.306 175.266 175.510 0.102 0.000 1.119 421 N CA -0.482 52.623 53.050 0.091 0.000 0.851 421 N CB 0.235 38.767 38.487 0.075 0.000 0.990 421 N HN 0.075 nan 8.380 nan 0.000 0.497 422 F N 2.114 122.041 119.950 -0.039 0.000 2.623 422 F HA -0.067 4.460 4.527 -0.000 0.000 0.386 422 F C 0.176 175.872 175.800 -0.174 0.000 1.068 422 F CA -0.120 57.749 58.000 -0.217 0.000 1.265 422 F CB 0.353 39.035 39.000 -0.530 0.000 1.026 422 F HN -0.032 nan 8.300 nan 0.000 0.568 423 C N 8.009 126.770 119.300 -0.898 0.000 2.397 423 C HA 0.276 4.736 4.460 -0.000 0.000 0.325 423 C C 0.944 175.528 174.990 -0.678 0.000 1.201 423 C CA -1.128 57.597 59.018 -0.489 0.000 1.377 423 C CB -0.603 27.016 27.740 -0.202 0.000 2.038 423 C HN 1.137 nan 8.230 nan 0.000 0.457 424 W N 2.090 123.201 121.300 -0.316 0.000 2.338 424 W HA -0.084 4.576 4.660 -0.000 0.000 0.304 424 W C 2.268 178.758 176.519 -0.048 0.000 1.212 424 W CA 1.913 59.209 57.345 -0.081 0.000 1.264 424 W CB 0.142 29.675 29.460 0.121 0.000 1.142 424 W HN 0.854 nan 8.180 nan 0.000 0.512 425 E N 0.695 121.019 120.200 0.206 0.000 2.085 425 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 425 E C 2.118 178.764 176.600 0.076 0.000 0.994 425 E CA 1.628 58.101 56.400 0.123 0.000 0.801 425 E CB -0.183 29.561 29.700 0.073 0.000 0.743 425 E HN 0.191 nan 8.360 nan 0.000 0.453 426 K N -0.565 119.844 120.400 0.015 0.000 2.057 426 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 426 K C 2.177 178.811 176.600 0.056 0.000 1.050 426 K CA 1.239 57.532 56.287 0.010 0.000 0.935 426 K CB -0.332 32.153 32.500 -0.025 0.000 0.715 426 K HN 0.126 nan 8.250 nan 0.000 0.439 427 Y N 1.668 121.878 120.300 -0.150 0.000 2.145 427 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 427 Y C 1.757 177.723 175.900 0.110 0.000 1.145 427 Y CA 1.595 59.657 58.100 -0.062 0.000 1.148 427 Y CB -0.305 37.991 38.460 -0.272 0.000 0.981 427 Y HN 0.013 nan 8.280 nan 0.000 0.507 428 L N -0.088 121.237 121.223 0.170 0.000 2.042 428 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 428 L C 2.569 179.438 176.870 -0.002 0.000 1.076 428 L CA 1.970 56.865 54.840 0.092 0.000 0.749 428 L CB -0.633 41.526 42.059 0.166 0.000 0.893 428 L HN 0.281 nan 8.230 nan 0.000 0.432 429 E N 0.507 120.717 120.200 0.017 0.000 2.051 429 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 429 E C 2.018 178.605 176.600 -0.022 0.000 0.991 429 E CA 1.662 58.062 56.400 0.000 0.000 0.799 429 E CB 0.018 29.726 29.700 0.014 0.000 0.748 429 E HN 0.630 nan 8.360 nan 0.000 0.449 430 E N -0.335 119.848 120.200 -0.028 0.000 2.274 430 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 430 E C 1.554 178.108 176.600 -0.077 0.000 0.996 430 E CA 1.507 57.889 56.400 -0.030 0.000 0.840 430 E CB -0.171 29.540 29.700 0.019 0.000 0.772 430 E HN 0.243 nan 8.360 nan 0.000 0.491 431 T N -2.846 111.611 114.554 -0.160 0.000 3.105 431 T HA 0.343 4.693 4.350 -0.000 0.000 0.253 431 T C 1.350 175.996 174.700 -0.090 0.000 1.047 431 T CA 0.099 62.096 62.100 -0.171 0.000 0.944 431 T CB 0.362 69.015 68.868 -0.360 0.000 1.016 431 T HN 0.320 nan 8.240 nan 0.000 0.544 432 G N 1.228 109.991 108.800 -0.061 0.000 2.356 432 G HA2 0.033 3.993 3.960 -0.000 0.000 0.296 432 G HA3 0.033 3.993 3.960 -0.000 0.000 0.296 432 G C 0.192 175.074 174.900 -0.029 0.000 1.022 432 G CA 0.095 45.175 45.100 -0.034 0.000 0.961 432 G HN 1.211 nan 8.290 nan 0.000 0.510 433 A N -0.921 121.881 122.820 -0.030 0.000 2.350 433 A HA 0.958 5.278 4.320 -0.000 0.000 0.318 433 A C 0.250 177.833 177.584 -0.003 0.000 1.132 433 A CA 0.200 52.230 52.037 -0.012 0.000 0.811 433 A CB 1.663 20.664 19.000 0.002 0.000 1.313 433 A HN 0.921 nan 8.150 nan 0.000 0.454 434 S N -0.431 115.259 115.700 -0.017 0.000 2.568 434 S HA 0.725 5.195 4.470 -0.000 0.000 0.302 434 S C 0.043 174.597 174.600 -0.077 0.000 1.082 434 S CA -0.129 58.046 58.200 -0.043 0.000 1.009 434 S CB 1.734 64.900 63.200 -0.056 0.000 1.069 434 S HN 1.346 nan 8.310 nan 0.000 0.500 435 A N 1.593 124.337 122.820 -0.126 0.000 2.354 435 A HA 0.568 4.888 4.320 -0.000 0.000 0.269 435 A C 0.046 177.497 177.584 -0.222 0.000 1.109 435 A CA -0.498 51.418 52.037 -0.201 0.000 0.800 435 A CB 0.024 18.866 19.000 -0.263 0.000 1.045 435 A HN 0.659 nan 8.150 nan 0.000 0.489 436 V N 4.775 124.531 119.914 -0.263 0.000 2.617 436 V HA 0.082 4.202 4.120 -0.000 0.000 0.304 436 V C -1.606 174.256 176.094 -0.387 0.000 1.040 436 V CA -0.532 61.484 62.300 -0.475 0.000 1.149 436 V CB 0.062 31.414 31.823 -0.785 0.000 0.914 436 V HN 0.853 nan 8.190 nan 0.000 0.487 437 P HA 0.108 nan 4.420 nan 0.000 0.269 437 P C 0.833 177.849 177.300 -0.473 0.000 1.209 437 P CA -0.039 62.736 63.100 -0.542 0.000 0.776 437 P CB 0.613 31.815 31.700 -0.830 0.000 0.876 438 T N 1.109 115.558 114.554 -0.174 0.000 2.833 438 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 438 T C 1.469 176.242 174.700 0.121 0.000 1.054 438 T CA 1.251 63.371 62.100 0.034 0.000 1.135 438 T CB -0.490 68.387 68.868 0.014 0.000 0.869 438 T HN 0.639 nan 8.240 nan 0.000 0.466 439 W N 1.634 122.998 121.300 0.107 0.000 2.465 439 W HA 0.200 4.860 4.660 -0.000 0.000 0.268 439 W C 1.973 178.542 176.519 0.084 0.000 1.242 439 W CA 0.418 57.814 57.345 0.086 0.000 1.248 439 W CB -0.797 28.685 29.460 0.037 0.000 1.118 439 W HN 0.233 nan 8.180 nan 0.000 0.587 440 A N 0.922 123.416 122.820 -0.543 0.000 2.066 440 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 440 A C 0.445 177.968 177.584 -0.101 0.000 1.157 440 A CA 0.321 52.007 52.037 -0.584 0.000 0.670 440 A CB -1.103 17.035 19.000 -1.436 0.000 0.804 440 A HN 0.195 nan 8.150 nan 0.000 0.453 441 F N 1.117 121.072 119.950 0.008 0.000 2.421 441 F HA 0.347 4.874 4.527 0.000 0.000 0.358 441 F C 0.614 176.498 175.800 0.140 0.000 1.115 441 F CA -0.077 58.011 58.000 0.147 0.000 1.160 441 F CB 0.914 39.959 39.000 0.075 0.000 1.123 441 F HN -0.036 nan 8.300 nan 0.000 0.508 442 K N 2.240 122.810 120.400 0.284 0.000 2.156 442 K HA 0.602 4.922 4.320 -0.000 0.000 0.250 442 K C -0.972 175.721 176.600 0.154 0.000 0.955 442 K CA -1.048 55.361 56.287 0.204 0.000 0.855 442 K CB 2.248 34.852 32.500 0.173 0.000 1.101 442 K HN 0.249 nan 8.250 nan 0.000 0.434 443 V N 2.806 122.798 119.914 0.131 0.000 2.432 443 V HA 0.174 4.294 4.120 -0.000 0.000 0.271 443 V C 0.323 176.468 176.094 0.084 0.000 1.046 443 V CA -0.446 61.915 62.300 0.101 0.000 0.945 443 V CB 0.637 32.525 31.823 0.108 0.000 0.992 443 V HN 0.620 nan 8.190 nan 0.000 0.471 444 R N 7.421 127.950 120.500 0.048 0.000 2.298 444 R HA 0.352 4.692 4.340 -0.000 0.000 0.310 444 R C -2.319 174.085 176.300 0.174 0.000 1.068 444 R CA -1.445 54.693 56.100 0.063 0.000 0.957 444 R CB 0.990 31.257 30.300 -0.056 0.000 1.003 444 R HN 0.491 nan 8.270 nan 0.000 0.454 445 P HA 0.181 nan 4.420 nan 0.000 0.271 445 P C -2.604 174.803 177.300 0.178 0.000 1.218 445 P CA -1.443 61.740 63.100 0.138 0.000 0.780 445 P CB 0.170 31.920 31.700 0.083 0.000 0.901 446 P HA 0.006 nan 4.420 nan 0.000 0.267 446 P C 0.042 177.286 177.300 -0.094 0.000 1.200 446 P CA 0.372 63.346 63.100 -0.209 0.000 0.772 446 P CB -0.048 31.467 31.700 -0.308 0.000 0.855 447 H N -1.176 117.902 119.070 0.014 0.000 2.703 447 H HA 0.350 4.906 4.556 -0.000 0.000 0.377 447 H C 0.119 175.455 175.328 0.013 0.000 1.392 447 H CA -0.307 55.780 56.048 0.065 0.000 1.458 447 H CB 0.126 30.015 29.762 0.212 0.000 1.529 447 H HN 0.132 nan 8.280 nan 0.000 0.619 448 S N 0.222 115.990 115.700 0.113 0.000 2.754 448 S HA 0.191 4.661 4.470 -0.000 0.000 0.247 448 S C -0.695 173.920 174.600 0.025 0.000 1.031 448 S CA -0.569 57.628 58.200 -0.006 0.000 1.014 448 S CB -0.457 62.691 63.200 -0.087 0.000 0.918 448 S HN 0.391 nan 8.310 nan 0.000 0.519 449 F N 2.105 122.228 119.950 0.288 0.000 2.563 449 F HA 0.262 4.789 4.527 -0.000 0.000 0.363 449 F C 0.462 176.321 175.800 0.098 0.000 1.123 449 F CA -0.015 58.036 58.000 0.086 0.000 1.307 449 F CB 0.358 39.303 39.000 -0.092 0.000 1.115 449 F HN 0.033 nan 8.300 nan 0.000 0.592 450 L N 3.112 124.457 121.223 0.203 0.000 2.342 450 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 450 L C -0.563 176.372 176.870 0.108 0.000 1.008 450 L CA -1.442 53.473 54.840 0.125 0.000 0.818 450 L CB 1.694 43.790 42.059 0.062 0.000 1.296 450 L HN 0.196 nan 8.230 nan 0.000 0.427 451 V N 3.537 123.495 119.914 0.072 0.000 2.726 451 V HA -0.155 3.965 4.120 -0.000 0.000 0.304 451 V C 0.726 176.847 176.094 0.046 0.000 1.115 451 V CA 0.937 63.261 62.300 0.039 0.000 1.264 451 V CB -0.133 31.701 31.823 0.019 0.000 0.867 451 V HN 1.055 nan 8.190 nan 0.000 0.498 452 N N 0.842 119.571 118.700 0.048 0.000 2.967 452 N HA -0.194 4.546 4.740 -0.000 0.000 0.212 452 N C 0.087 175.657 175.510 0.100 0.000 0.884 452 N CA 1.225 54.317 53.050 0.070 0.000 1.030 452 N CB -1.071 37.449 38.487 0.054 0.000 1.018 452 N HN 0.688 nan 8.380 nan 0.000 0.596 453 M N 1.451 121.115 119.600 0.106 0.000 2.248 453 M HA 0.053 4.533 4.480 -0.000 0.000 0.345 453 M C 0.694 177.097 176.300 0.172 0.000 1.243 453 M CA 1.035 56.416 55.300 0.135 0.000 1.090 453 M CB 0.535 33.232 32.600 0.161 0.000 1.683 453 M HN -0.081 nan 8.290 nan 0.000 0.450 454 K N 3.858 124.375 120.400 0.194 0.000 2.118 454 K HA 0.829 5.149 4.320 -0.000 0.000 0.254 454 K C -0.631 176.097 176.600 0.214 0.000 0.961 454 K CA -0.639 55.823 56.287 0.290 0.000 0.876 454 K CB 1.535 34.337 32.500 0.504 0.000 1.077 454 K HN 0.635 nan 8.250 nan 0.000 0.440 455 L N -2.399 119.024 121.223 0.333 0.000 2.852 455 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 455 L C -1.497 175.635 176.870 0.437 0.000 1.033 455 L CA -1.158 53.851 54.840 0.282 0.000 1.029 455 L CB 1.499 43.779 42.059 0.367 0.000 1.598 455 L HN 0.435 nan 8.230 nan 0.000 0.358 456 E N 0.148 120.543 120.200 0.324 0.000 2.222 456 E HA 0.787 5.136 4.350 -0.000 0.000 0.267 456 E C -1.250 175.464 176.600 0.189 0.000 0.884 456 E CA -0.922 55.669 56.400 0.319 0.000 0.764 456 E CB 2.373 32.281 29.700 0.347 0.000 1.169 456 E HN 0.809 nan 8.360 nan 0.000 0.413 457 A N 2.064 125.009 122.820 0.207 0.000 2.455 457 A HA 0.454 4.774 4.320 -0.000 0.000 0.300 457 A C -0.656 177.044 177.584 0.194 0.000 1.040 457 A CA -0.685 51.459 52.037 0.179 0.000 0.697 457 A CB 1.211 20.321 19.000 0.183 0.000 1.265 457 A HN 0.381 nan 8.150 nan 0.000 0.407 458 V N 2.293 122.255 119.914 0.079 0.000 2.673 458 V HA 0.025 4.145 4.120 -0.000 0.000 0.303 458 V C 0.435 176.570 176.094 0.069 0.000 1.046 458 V CA 0.258 62.556 62.300 -0.004 0.000 1.126 458 V CB 0.792 32.593 31.823 -0.038 0.000 0.934 458 V HN 0.871 nan 8.190 nan 0.000 0.487 459 D N 4.271 124.599 120.400 -0.120 0.000 2.352 459 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 459 D C 1.268 177.464 176.300 -0.173 0.000 1.224 459 D CA -0.093 53.800 54.000 -0.178 0.000 0.879 459 D CB 0.644 41.130 40.800 -0.523 0.000 1.057 459 D HN 0.423 nan 8.370 nan 0.000 0.491 460 R N 2.622 122.979 120.500 -0.239 0.000 2.152 460 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 460 R C 1.639 177.846 176.300 -0.156 0.000 1.117 460 R CA 1.037 56.989 56.100 -0.248 0.000 0.981 460 R CB 0.164 30.207 30.300 -0.427 0.000 0.870 460 R HN 0.306 nan 8.270 nan 0.000 0.451 461 R N -0.090 120.325 120.500 -0.142 0.000 2.189 461 R HA 0.001 4.341 4.340 -0.000 0.000 0.218 461 R C 0.394 176.658 176.300 -0.060 0.000 1.074 461 R CA 0.781 56.838 56.100 -0.072 0.000 0.991 461 R CB 0.012 30.296 30.300 -0.027 0.000 0.883 461 R HN 0.022 nan 8.270 nan 0.000 0.457 462 N N -1.041 117.599 118.700 -0.100 0.000 2.732 462 N HA 0.150 4.890 4.740 -0.000 0.000 0.235 462 N C -2.537 172.901 175.510 -0.120 0.000 1.466 462 N CA -1.541 51.461 53.050 -0.080 0.000 0.751 462 N CB 1.151 39.579 38.487 -0.097 0.000 1.317 462 N HN -0.209 nan 8.380 nan 0.000 0.525 463 P HA 0.049 nan 4.420 nan 0.000 0.230 463 P C 1.089 178.113 177.300 -0.460 0.000 1.158 463 P CA 0.517 63.532 63.100 -0.142 0.000 0.769 463 P CB 0.304 32.038 31.700 0.056 0.000 0.807 464 A N -0.607 121.928 122.820 -0.474 0.000 2.032 464 A HA -0.115 4.205 4.320 -0.000 0.000 0.221 464 A C 1.109 178.402 177.584 -0.485 0.000 1.165 464 A CA 1.125 52.689 52.037 -0.788 0.000 0.645 464 A CB -1.106 17.771 19.000 -0.205 0.000 0.807 464 A HN 0.179 nan 8.150 nan 0.000 0.453 465 L N -0.249 120.797 121.223 -0.296 0.000 2.322 465 L HA 0.553 4.893 4.340 -0.000 0.000 0.279 465 L C -0.561 176.183 176.870 -0.211 0.000 1.036 465 L CA -0.473 54.248 54.840 -0.199 0.000 0.807 465 L CB 1.571 43.499 42.059 -0.218 0.000 1.226 465 L HN 0.128 nan 8.230 nan 0.000 0.433 466 I N 2.312 122.795 120.570 -0.146 0.000 2.509 466 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 466 I C -0.374 175.636 176.117 -0.179 0.000 1.020 466 I CA -0.610 60.599 61.300 -0.151 0.000 1.088 466 I CB 2.039 39.961 38.000 -0.130 0.000 1.267 466 I HN 0.588 nan 8.210 nan 0.000 0.430 467 R N 3.833 124.210 120.500 -0.205 0.000 2.807 467 R HA 0.585 4.925 4.340 -0.000 0.000 0.276 467 R C -1.216 175.059 176.300 -0.041 0.000 0.979 467 R CA -1.093 54.838 56.100 -0.282 0.000 0.928 467 R CB 2.342 32.219 30.300 -0.706 0.000 1.191 467 R HN 0.246 nan 8.270 nan 0.000 0.471 468 V N 1.936 121.765 119.914 -0.141 0.000 2.557 468 V HA 0.199 4.319 4.120 -0.000 0.000 0.301 468 V C 0.311 176.524 176.094 0.198 0.000 1.026 468 V CA 0.588 62.876 62.300 -0.020 0.000 1.137 468 V CB 0.541 32.113 31.823 -0.419 0.000 0.917 468 V HN 0.903 nan 8.190 nan 0.000 0.484 469 A N 4.685 127.704 122.820 0.332 0.000 2.515 469 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 469 A C -0.453 177.274 177.584 0.237 0.000 1.094 469 A CA -0.580 51.596 52.037 0.231 0.000 0.718 469 A CB 2.108 21.185 19.000 0.128 0.000 1.307 469 A HN 0.678 nan 8.150 nan 0.000 0.408 470 S N -0.474 115.299 115.700 0.122 0.000 2.548 470 S HA 0.546 5.016 4.470 -0.000 0.000 0.286 470 S C -0.682 173.913 174.600 -0.008 0.000 1.098 470 S CA -0.529 57.753 58.200 0.136 0.000 0.930 470 S CB 1.752 65.085 63.200 0.222 0.000 1.070 470 S HN 0.719 nan 8.310 nan 0.000 0.480 471 V N 3.473 123.378 119.914 -0.015 0.000 2.439 471 V HA 0.156 4.276 4.120 -0.000 0.000 0.271 471 V C 0.983 177.021 176.094 -0.093 0.000 1.040 471 V CA 0.167 62.402 62.300 -0.108 0.000 1.002 471 V CB 0.641 32.438 31.823 -0.042 0.000 1.000 471 V HN 0.846 nan 8.190 nan 0.000 0.477 472 E N 2.219 122.304 120.200 -0.192 0.000 2.216 472 E HA 0.121 4.471 4.350 -0.000 0.000 0.192 472 E C 0.247 176.742 176.600 -0.175 0.000 0.973 472 E CA 0.570 56.864 56.400 -0.176 0.000 0.851 472 E CB 0.426 29.988 29.700 -0.229 0.000 0.804 472 E HN 0.814 nan 8.360 nan 0.000 0.477 473 D N -1.178 119.079 120.400 -0.238 0.000 2.683 473 D HA 0.239 4.879 4.640 -0.000 0.000 0.246 473 D C -1.462 174.813 176.300 -0.042 0.000 1.238 473 D CA -0.516 53.404 54.000 -0.132 0.000 0.759 473 D CB 1.933 42.632 40.800 -0.168 0.000 1.349 473 D HN -0.163 nan 8.370 nan 0.000 0.426 474 V N -1.296 118.763 119.914 0.241 0.000 3.049 474 V HA 0.860 4.979 4.120 -0.000 0.000 0.309 474 V C -0.431 175.895 176.094 0.386 0.000 1.148 474 V CA -0.651 61.873 62.300 0.372 0.000 0.990 474 V CB 1.942 33.941 31.823 0.293 0.000 1.039 474 V HN 0.580 nan 8.190 nan 0.000 0.430 475 E N 1.014 121.420 120.200 0.344 0.000 2.447 475 E HA 0.411 4.761 4.350 -0.000 0.000 0.251 475 E C -0.312 176.272 176.600 -0.026 0.000 0.910 475 E CA -0.708 55.739 56.400 0.080 0.000 0.841 475 E CB 1.318 30.984 29.700 -0.055 0.000 1.403 475 E HN 0.748 nan 8.360 nan 0.000 0.400 476 D N 0.116 120.405 120.400 -0.186 0.000 2.149 476 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 476 D C 0.936 176.880 176.300 -0.593 0.000 0.990 476 D CA 1.525 55.235 54.000 -0.483 0.000 0.839 476 D CB 0.090 40.539 40.800 -0.586 0.000 0.948 476 D HN 0.340 nan 8.370 nan 0.000 0.460 477 H N -1.337 117.810 119.070 0.129 0.000 3.233 477 H HA 0.354 4.910 4.556 -0.000 0.000 0.263 477 H C 0.140 175.629 175.328 0.268 0.000 1.168 477 H CA -0.091 56.095 56.048 0.230 0.000 1.159 477 H CB 1.398 31.183 29.762 0.040 0.000 1.593 477 H HN -0.002 nan 8.280 nan 0.000 0.580 478 R N 1.078 121.789 120.500 0.351 0.000 2.771 478 R HA 0.583 4.923 4.340 -0.000 0.000 0.274 478 R C -0.458 176.056 176.300 0.357 0.000 0.987 478 R CA -0.828 55.440 56.100 0.280 0.000 0.908 478 R CB 2.980 33.440 30.300 0.267 0.000 1.213 478 R HN 0.039 nan 8.270 nan 0.000 0.468 479 I N -2.136 118.507 120.570 0.122 0.000 2.740 479 I HA 0.544 4.714 4.170 -0.000 0.000 0.303 479 I C -0.776 175.142 176.117 -0.333 0.000 1.044 479 I CA -1.010 60.233 61.300 -0.095 0.000 1.064 479 I CB 2.287 39.995 38.000 -0.487 0.000 1.249 479 I HN 0.340 nan 8.210 nan 0.000 0.433 480 K N 5.405 125.308 120.400 -0.829 0.000 2.253 480 K HA 0.462 4.782 4.320 -0.000 0.000 0.277 480 K C -0.920 175.191 176.600 -0.816 0.000 1.053 480 K CA -0.733 54.824 56.287 -1.216 0.000 0.892 480 K CB 0.996 32.411 32.500 -1.808 0.000 1.102 480 K HN 0.536 nan 8.250 nan 0.000 0.469 481 I N 4.116 124.104 120.570 -0.969 0.000 2.395 481 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 481 I C 0.037 175.664 176.117 -0.817 0.000 1.023 481 I CA -0.345 60.369 61.300 -0.976 0.000 1.350 481 I CB 0.724 37.797 38.000 -1.544 0.000 1.409 481 I HN 0.656 nan 8.210 nan 0.000 0.507 482 H N 6.357 125.074 119.070 -0.588 0.000 2.489 482 H HA 0.480 5.036 4.556 0.000 0.000 0.343 482 H C -1.369 173.781 175.328 -0.296 0.000 1.086 482 H CA -0.585 55.231 56.048 -0.386 0.000 1.198 482 H CB 0.987 30.659 29.762 -0.149 0.000 1.490 482 H HN 0.218 nan 8.280 nan 0.000 0.504 483 F N 3.186 122.744 119.950 -0.653 0.000 2.404 483 F HA 0.165 4.692 4.527 -0.000 0.000 0.358 483 F C 0.279 175.742 175.800 -0.562 0.000 1.120 483 F CA -0.797 56.893 58.000 -0.518 0.000 1.144 483 F CB 0.250 38.848 39.000 -0.670 0.000 1.133 483 F HN 0.585 nan 8.300 nan 0.000 0.495 484 D N 2.132 122.504 120.400 -0.047 0.000 2.531 484 D HA 0.327 4.967 4.640 -0.000 0.000 0.239 484 D C 1.224 177.604 176.300 0.132 0.000 1.144 484 D CA 1.760 55.813 54.000 0.088 0.000 0.869 484 D CB 0.532 41.460 40.800 0.214 0.000 1.160 484 D HN 0.826 nan 8.370 nan 0.000 0.484 485 G N 1.054 109.939 108.800 0.142 0.000 2.217 485 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 485 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 485 G C -0.023 174.860 174.900 -0.028 0.000 0.990 485 G CA -0.275 44.855 45.100 0.050 0.000 0.627 485 G HN 0.426 nan 8.290 nan 0.000 0.522 486 W N 2.119 123.334 121.300 -0.141 0.000 2.359 486 W HA 0.646 5.306 4.660 -0.000 0.000 0.344 486 W C 1.260 177.795 176.519 0.027 0.000 1.170 486 W CA 0.093 57.370 57.345 -0.113 0.000 1.296 486 W CB 0.825 30.170 29.460 -0.192 0.000 1.197 486 W HN 0.481 nan 8.180 nan 0.000 0.618 487 S N 0.331 116.265 115.700 0.389 0.000 2.584 487 S HA 0.028 4.498 4.470 -0.000 0.000 0.270 487 S C 0.757 175.579 174.600 0.371 0.000 1.346 487 S CA -0.223 58.187 58.200 0.349 0.000 1.018 487 S CB 0.549 63.945 63.200 0.326 0.000 0.899 487 S HN 0.568 nan 8.310 nan 0.000 0.542 488 H N 1.367 120.635 119.070 0.329 0.000 2.547 488 H HA 0.053 4.609 4.556 0.000 0.000 0.272 488 H C 2.200 177.627 175.328 0.166 0.000 0.989 488 H CA 0.949 57.141 56.048 0.241 0.000 1.214 488 H CB -0.628 29.172 29.762 0.063 0.000 1.389 488 H HN 0.888 nan 8.280 nan 0.000 0.577 489 G N -0.146 108.781 108.800 0.211 0.000 2.479 489 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 489 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 489 G C 0.919 175.783 174.900 -0.062 0.000 1.115 489 G CA 0.295 45.412 45.100 0.029 0.000 0.757 489 G HN 0.391 nan 8.290 nan 0.000 0.560 490 Y N 1.007 121.406 120.300 0.165 0.000 2.529 490 Y HA 0.160 4.710 4.550 -0.000 0.000 0.290 490 Y C 0.583 176.551 175.900 0.113 0.000 1.177 490 Y CA -0.654 57.532 58.100 0.143 0.000 1.305 490 Y CB 0.117 38.680 38.460 0.172 0.000 1.047 490 Y HN 0.050 nan 8.280 nan 0.000 0.522 491 D N 0.667 121.173 120.400 0.177 0.000 2.362 491 D HA 0.255 4.895 4.640 -0.000 0.000 0.242 491 D C -0.467 175.839 176.300 0.010 0.000 1.132 491 D CA 0.341 54.327 54.000 -0.023 0.000 0.907 491 D CB 0.636 41.421 40.800 -0.025 0.000 1.195 491 D HN 0.115 nan 8.370 nan 0.000 0.429 492 F N -1.994 117.788 119.950 -0.281 0.000 2.628 492 F HA 0.511 5.038 4.527 -0.000 0.000 0.309 492 F C -1.398 174.236 175.800 -0.276 0.000 1.108 492 F CA -1.575 56.297 58.000 -0.213 0.000 0.971 492 F CB 0.481 39.385 39.000 -0.160 0.000 1.279 492 F HN 0.174 nan 8.300 nan 0.000 0.441 493 W N 4.141 125.428 121.300 -0.022 0.000 2.218 493 W HA 0.645 5.305 4.660 -0.000 0.000 0.326 493 W C -0.388 176.124 176.519 -0.012 0.000 1.276 493 W CA -0.340 56.958 57.345 -0.079 0.000 1.210 493 W CB 1.252 30.694 29.460 -0.029 0.000 1.143 493 W HN 0.653 nan 8.180 nan 0.000 0.563 494 I N 2.597 123.276 120.570 0.182 0.000 2.722 494 I HA 0.168 4.338 4.170 -0.000 0.000 0.295 494 I C -0.845 175.318 176.117 0.077 0.000 1.161 494 I CA -0.929 60.419 61.300 0.079 0.000 1.032 494 I CB 1.409 39.380 38.000 -0.049 0.000 1.244 494 I HN 0.207 nan 8.210 nan 0.000 0.421 495 D N 4.902 125.364 120.400 0.104 0.000 2.443 495 D HA 0.168 4.808 4.640 -0.000 0.000 0.239 495 D C 0.905 177.230 176.300 0.041 0.000 1.136 495 D CA 0.488 54.565 54.000 0.128 0.000 0.879 495 D CB 1.554 42.449 40.800 0.159 0.000 1.195 495 D HN 0.609 nan 8.370 nan 0.000 0.443 496 A N 2.536 125.364 122.820 0.014 0.000 2.070 496 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 496 A C 1.342 178.924 177.584 -0.002 0.000 1.159 496 A CA 1.359 53.326 52.037 -0.116 0.000 0.656 496 A CB -0.201 18.750 19.000 -0.081 0.000 0.800 496 A HN 0.621 nan 8.150 nan 0.000 0.453 497 D N -1.717 118.725 120.400 0.070 0.000 2.340 497 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 497 D C 0.406 176.735 176.300 0.048 0.000 1.081 497 D CA -0.413 53.629 54.000 0.071 0.000 0.842 497 D CB -1.174 39.669 40.800 0.072 0.000 0.934 497 D HN 0.584 nan 8.370 nan 0.000 0.511 498 H N 1.604 120.653 119.070 -0.035 0.000 2.964 498 H HA 0.071 4.627 4.556 -0.000 0.000 0.328 498 H C -1.241 174.031 175.328 -0.094 0.000 1.030 498 H CA -0.900 55.116 56.048 -0.054 0.000 1.445 498 H CB 1.277 31.004 29.762 -0.057 0.000 1.449 498 H HN -0.154 nan 8.280 nan 0.000 0.581 499 P HA -0.100 nan 4.420 nan 0.000 0.230 499 P C -0.050 177.188 177.300 -0.103 0.000 1.158 499 P CA 0.914 63.949 63.100 -0.108 0.000 0.769 499 P CB 0.434 32.059 31.700 -0.124 0.000 0.807 500 D N 0.172 120.673 120.400 0.169 0.000 2.427 500 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 500 D C 0.812 176.928 176.300 -0.307 0.000 1.157 500 D CA 0.010 53.986 54.000 -0.040 0.000 0.828 500 D CB 0.033 40.915 40.800 0.136 0.000 0.974 500 D HN 0.369 nan 8.370 nan 0.000 0.498 501 I N -2.431 117.836 120.570 -0.505 0.000 2.569 501 I HA 0.522 4.692 4.170 -0.000 0.000 0.296 501 I C -0.628 175.035 176.117 -0.757 0.000 1.028 501 I CA -0.657 60.384 61.300 -0.431 0.000 1.082 501 I CB 2.283 40.183 38.000 -0.167 0.000 1.264 501 I HN -0.230 nan 8.210 nan 0.000 0.429 502 H N 2.814 121.794 119.070 -0.150 0.000 3.016 502 H HA 0.501 5.057 4.556 -0.000 0.000 0.362 502 H C -2.805 172.161 175.328 -0.604 0.000 1.233 502 H CA -1.676 54.044 56.048 -0.546 0.000 1.124 502 H CB 2.272 31.468 29.762 -0.944 0.000 1.850 502 H HN 0.411 nan 8.280 nan 0.000 0.549 503 P HA 0.149 nan 4.420 nan 0.000 0.274 503 P C -0.338 176.847 177.300 -0.192 0.000 1.237 503 P CA -0.459 62.238 63.100 -0.672 0.000 0.793 503 P CB 0.374 31.670 31.700 -0.673 0.000 0.977 504 A N 1.295 123.950 122.820 -0.275 0.000 2.565 504 A HA 0.375 4.695 4.320 -0.000 0.000 0.237 504 A C 1.513 178.973 177.584 -0.207 0.000 1.053 504 A CA 1.058 52.793 52.037 -0.503 0.000 0.755 504 A CB -1.642 16.466 19.000 -1.486 0.000 0.980 504 A HN 0.893 nan 8.150 nan 0.000 0.506 505 G N 0.957 109.807 108.800 0.082 0.000 2.234 505 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.235 505 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.235 505 G C 0.890 175.889 174.900 0.166 0.000 0.997 505 G CA 0.936 46.127 45.100 0.151 0.000 0.623 505 G HN 1.236 nan 8.290 nan 0.000 0.514 506 W N 0.875 122.165 121.300 -0.018 0.000 2.335 506 W HA -0.085 4.575 4.660 0.000 0.000 0.311 506 W C 2.643 179.129 176.519 -0.056 0.000 1.213 506 W CA 2.771 60.062 57.345 -0.089 0.000 1.274 506 W CB -0.674 28.693 29.460 -0.155 0.000 1.148 506 W HN 0.364 nan 8.180 nan 0.000 0.498 507 C N -0.790 118.655 119.300 0.243 0.000 2.413 507 C HA -0.213 4.247 4.460 -0.000 0.000 0.277 507 C C 3.107 178.105 174.990 0.013 0.000 1.228 507 C CA 1.767 60.851 59.018 0.110 0.000 1.731 507 C CB -1.546 26.333 27.740 0.232 0.000 2.042 507 C HN 0.496 nan 8.230 nan 0.000 0.468 508 S N 0.100 115.854 115.700 0.089 0.000 2.359 508 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 508 S C 1.864 176.448 174.600 -0.027 0.000 1.039 508 S CA 1.693 59.931 58.200 0.064 0.000 1.042 508 S CB -0.226 63.054 63.200 0.133 0.000 0.915 508 S HN 0.656 nan 8.310 nan 0.000 0.439 509 K N -0.049 120.304 120.400 -0.077 0.000 2.217 509 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 509 K C 2.080 178.540 176.600 -0.233 0.000 1.051 509 K CA 1.512 57.719 56.287 -0.134 0.000 0.952 509 K CB -0.177 32.242 32.500 -0.135 0.000 0.736 509 K HN 0.649 nan 8.250 nan 0.000 0.453 510 T N -3.464 110.874 114.554 -0.360 0.000 3.044 510 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 510 T C 1.283 175.851 174.700 -0.219 0.000 1.081 510 T CA 0.367 62.214 62.100 -0.423 0.000 1.040 510 T CB 0.606 68.970 68.868 -0.839 0.000 0.962 510 T HN 0.266 nan 8.240 nan 0.000 0.506 511 G N 1.182 109.899 108.800 -0.139 0.000 2.132 511 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.228 511 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.228 511 G C -0.189 174.686 174.900 -0.042 0.000 1.000 511 G CA -0.001 45.057 45.100 -0.070 0.000 0.693 511 G HN 0.817 nan 8.290 nan 0.000 0.515 512 H N 0.946 119.939 119.070 -0.128 0.000 2.473 512 H HA 0.487 5.042 4.556 -0.000 0.000 0.327 512 H C -2.314 172.984 175.328 -0.050 0.000 1.105 512 H CA -1.526 54.471 56.048 -0.084 0.000 1.280 512 H CB 1.797 31.508 29.762 -0.084 0.000 1.450 512 H HN 0.084 nan 8.280 nan 0.000 0.492 513 P HA 0.011 nan 4.420 nan 0.000 0.268 513 P C -0.786 176.592 177.300 0.131 0.000 1.205 513 P CA -0.283 62.828 63.100 0.019 0.000 0.771 513 P CB 0.620 32.263 31.700 -0.095 0.000 0.858 514 L N 3.094 124.329 121.223 0.019 0.000 2.329 514 L HA 0.357 4.697 4.340 -0.000 0.000 0.279 514 L C -0.573 176.165 176.870 -0.219 0.000 1.014 514 L CA -0.439 54.366 54.840 -0.057 0.000 0.814 514 L CB 1.424 43.457 42.059 -0.043 0.000 1.257 514 L HN 0.180 nan 8.230 nan 0.000 0.424 515 Q N 6.408 126.051 119.800 -0.263 0.000 2.314 515 Q HA 0.390 4.730 4.340 -0.000 0.000 0.257 515 Q C -2.299 173.372 176.000 -0.548 0.000 0.975 515 Q CA -1.933 53.668 55.803 -0.338 0.000 0.933 515 Q CB 0.797 29.373 28.738 -0.270 0.000 1.195 515 Q HN 0.475 nan 8.270 nan 0.000 0.426 516 P HA 0.250 nan 4.420 nan 0.000 0.274 516 P C -2.453 174.424 177.300 -0.704 0.000 1.256 516 P CA -1.509 60.877 63.100 -1.191 0.000 0.795 516 P CB -0.300 30.590 31.700 -1.350 0.000 1.038 517 P HA 0.083 nan 4.420 nan 0.000 0.268 517 P C -0.037 177.119 177.300 -0.239 0.000 1.208 517 P CA 0.189 63.102 63.100 -0.312 0.000 0.777 517 P CB 0.195 31.742 31.700 -0.254 0.000 0.875 518 L N 1.298 122.407 121.223 -0.190 0.000 2.490 518 L HA 0.185 4.525 4.340 -0.000 0.000 0.274 518 L C 1.492 178.262 176.870 -0.166 0.000 1.201 518 L CA 0.039 54.719 54.840 -0.267 0.000 0.869 518 L CB -0.282 41.495 42.059 -0.470 0.000 1.123 518 L HN 0.491 nan 8.230 nan 0.000 0.484 519 G N 2.464 111.173 108.800 -0.151 0.000 2.562 519 G HA2 0.297 4.257 3.960 -0.000 0.000 0.275 519 G HA3 0.297 4.257 3.960 -0.000 0.000 0.275 519 G C -1.346 173.512 174.900 -0.070 0.000 1.196 519 G CA -0.797 44.253 45.100 -0.083 0.000 0.908 519 G HN 0.611 nan 8.290 nan 0.000 0.524 520 P HA 0.007 nan 4.420 nan 0.000 0.230 520 P C 0.869 178.147 177.300 -0.036 0.000 1.158 520 P CA 0.706 63.792 63.100 -0.023 0.000 0.769 520 P CB 0.444 32.144 31.700 0.000 0.000 0.807 521 R N -0.713 119.759 120.500 -0.048 0.000 2.565 521 R HA 0.171 4.511 4.340 -0.000 0.000 0.347 521 R C 0.606 176.865 176.300 -0.069 0.000 1.010 521 R CA -0.319 55.752 56.100 -0.049 0.000 1.126 521 R CB 0.645 30.924 30.300 -0.035 0.000 1.331 521 R HN 0.249 nan 8.270 nan 0.000 0.552 522 E N 0.000 120.141 120.200 -0.098 0.000 2.725 522 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 522 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 522 E CB 0.000 29.582 29.700 -0.196 0.000 0.812 522 E HN 0.000 nan 8.360 nan 0.000 0.440