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 3oq5_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 YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 0.000 176.486 176.519 -0.056 0.000 1.175 206 W CA 0.000 57.307 57.345 -0.064 0.000 1.226 206 W CB 0.000 29.386 29.460 -0.123 0.000 1.126 207 S N 1.558 116.768 115.700 -0.817 0.000 2.550 207 S HA 0.341 4.811 4.470 0.000 0.000 0.270 207 S C -0.354 173.496 174.600 -1.249 0.000 1.145 207 S CA -0.921 56.889 58.200 -0.650 0.000 0.852 207 S CB 1.360 64.415 63.200 -0.241 0.000 1.119 207 S HN 0.712 nan 8.310 nan 0.000 0.465 208 W N 1.148 122.129 121.300 -0.531 0.000 2.355 208 W HA -0.027 4.633 4.660 0.000 0.000 0.309 208 W C 2.055 178.478 176.519 -0.160 0.000 1.206 208 W CA 1.664 58.874 57.345 -0.225 0.000 1.284 208 W CB -0.173 29.335 29.460 0.080 0.000 1.145 208 W HN 0.835 nan 8.180 nan 0.000 0.502 209 E N -0.299 119.966 120.200 0.108 0.000 2.077 209 E HA -0.185 4.166 4.350 0.000 0.000 0.193 209 E C 2.082 178.663 176.600 -0.032 0.000 0.989 209 E CA 1.951 58.380 56.400 0.049 0.000 0.800 209 E CB -0.845 28.873 29.700 0.029 0.000 0.746 209 E HN 0.034 nan 8.360 nan 0.000 0.452 210 S N -0.305 115.315 115.700 -0.134 0.000 2.383 210 S HA -0.124 4.346 4.470 0.000 0.000 0.227 210 S C 1.739 176.253 174.600 -0.143 0.000 1.026 210 S CA 0.925 59.034 58.200 -0.151 0.000 0.981 210 S CB -0.320 62.755 63.200 -0.208 0.000 0.818 210 S HN 0.362 nan 8.310 nan 0.000 0.472 211 Y N 2.057 122.134 120.300 -0.373 0.000 2.243 211 Y HA 0.145 4.696 4.550 0.001 0.000 0.293 211 Y C 1.767 177.662 175.900 -0.008 0.000 1.124 211 Y CA 0.954 58.904 58.100 -0.248 0.000 1.159 211 Y CB -0.327 37.875 38.460 -0.430 0.000 1.008 211 Y HN 0.103 nan 8.280 nan 0.000 0.527 212 L N 0.140 121.384 121.223 0.036 0.000 2.275 212 L HA -0.146 4.194 4.340 0.000 0.000 0.215 212 L C 2.277 179.118 176.870 -0.048 0.000 1.119 212 L CA 1.659 56.519 54.840 0.034 0.000 0.790 212 L CB -0.362 41.816 42.059 0.199 0.000 0.919 212 L HN 0.291 nan 8.230 nan 0.000 0.443 213 E N 0.743 120.912 120.200 -0.052 0.000 2.076 213 E HA -0.226 4.124 4.350 0.000 0.000 0.190 213 E C 1.968 178.524 176.600 -0.073 0.000 0.979 213 E CA 0.923 57.294 56.400 -0.049 0.000 0.807 213 E CB 0.192 29.869 29.700 -0.038 0.000 0.761 213 E HN 0.533 nan 8.360 nan 0.000 0.454 214 E N -0.518 119.618 120.200 -0.106 0.000 2.481 214 E HA -0.118 4.233 4.350 0.000 0.000 0.195 214 E C 1.327 177.850 176.600 -0.130 0.000 1.047 214 E CA 0.390 56.733 56.400 -0.095 0.000 0.867 214 E CB 0.260 29.919 29.700 -0.068 0.000 0.858 214 E HN 0.180 nan 8.360 nan 0.000 0.513 215 Q N 0.171 119.849 119.800 -0.203 0.000 2.214 215 Q HA 0.119 4.459 4.340 0.000 0.000 0.229 215 Q C -0.064 175.872 176.000 -0.107 0.000 0.835 215 Q CA 0.013 55.691 55.803 -0.208 0.000 0.953 215 Q CB 1.050 29.520 28.738 -0.447 0.000 1.131 215 Q HN 0.135 nan 8.270 nan 0.000 0.501 216 K N -0.768 119.586 120.400 -0.078 0.000 3.209 216 K HA -0.182 4.138 4.320 0.000 0.000 0.289 216 K C 0.035 176.627 176.600 -0.013 0.000 1.191 216 K CA 0.973 57.239 56.287 -0.034 0.000 0.851 216 K CB -2.227 30.259 32.500 -0.023 0.000 1.242 216 K HN 0.306 nan 8.250 nan 0.000 0.480 217 A N 0.628 123.441 122.820 -0.011 0.000 2.284 217 A HA 0.891 5.212 4.320 0.000 0.000 0.317 217 A C 0.423 178.042 177.584 0.058 0.000 1.120 217 A CA -0.472 51.586 52.037 0.035 0.000 0.900 217 A CB 0.949 19.988 19.000 0.065 0.000 1.319 217 A HN 0.404 nan 8.150 nan 0.000 0.494 218 I N -2.522 118.092 120.570 0.074 0.000 3.042 218 I HA 0.785 4.955 4.170 0.000 0.000 0.310 218 I C -0.153 176.008 176.117 0.074 0.000 1.117 218 I CA -0.601 60.736 61.300 0.062 0.000 1.003 218 I CB 2.395 40.415 38.000 0.033 0.000 1.228 218 I HN 0.670 nan 8.210 nan 0.000 0.443 219 T N 1.304 115.870 114.554 0.021 0.000 2.907 219 T HA 0.727 5.078 4.350 0.000 0.000 0.284 219 T C 0.305 175.026 174.700 0.034 0.000 1.004 219 T CA -0.485 61.607 62.100 -0.013 0.000 1.063 219 T CB 1.392 70.144 68.868 -0.194 0.000 0.992 219 T HN 1.012 nan 8.240 nan 0.000 0.483 220 A N 4.269 127.157 122.820 0.113 0.000 2.566 220 A HA 0.408 4.728 4.320 0.000 0.000 0.245 220 A C -2.135 175.516 177.584 0.111 0.000 1.056 220 A CA -0.924 51.165 52.037 0.087 0.000 0.757 220 A CB -1.026 18.101 19.000 0.212 0.000 0.979 220 A HN 0.718 nan 8.150 nan 0.000 0.508 221 P HA 0.078 nan 4.420 nan 0.000 0.265 221 P C 1.127 178.500 177.300 0.121 0.000 1.193 221 P CA -0.278 62.829 63.100 0.010 0.000 0.765 221 P CB 0.586 32.250 31.700 -0.059 0.000 0.823 222 V N 2.518 122.528 119.914 0.160 0.000 2.546 222 V HA -0.270 3.851 4.120 0.000 0.000 0.254 222 V C 2.085 178.318 176.094 0.231 0.000 1.076 222 V CA 2.684 65.129 62.300 0.242 0.000 1.087 222 V CB -1.333 30.558 31.823 0.113 0.000 0.674 222 V HN 0.707 nan 8.190 nan 0.000 0.470 223 S N -0.700 115.054 115.700 0.090 0.000 2.481 223 S HA 0.032 4.503 4.470 0.000 0.000 0.231 223 S C 1.716 176.290 174.600 -0.044 0.000 0.996 223 S CA 0.746 58.968 58.200 0.037 0.000 0.942 223 S CB -0.367 62.835 63.200 0.005 0.000 0.768 223 S HN 0.565 nan 8.310 nan 0.000 0.520 224 L N -0.393 120.707 121.223 -0.205 0.000 2.478 224 L HA 0.261 4.602 4.340 0.000 0.000 0.223 224 L C 0.086 176.689 176.870 -0.445 0.000 1.140 224 L CA 0.365 54.858 54.840 -0.579 0.000 0.842 224 L CB -0.324 40.901 42.059 -1.390 0.000 0.953 224 L HN 0.274 nan 8.230 nan 0.000 0.452 225 F N -0.402 119.539 119.950 -0.015 0.000 2.403 225 F HA 0.280 4.807 4.527 0.000 0.000 0.326 225 F C 0.833 176.696 175.800 0.106 0.000 1.081 225 F CA -0.902 57.173 58.000 0.126 0.000 1.041 225 F CB 0.607 39.676 39.000 0.116 0.000 1.234 225 F HN -0.130 nan 8.300 nan 0.000 0.503 226 Q N 1.339 121.331 119.800 0.320 0.000 2.373 226 Q HA 0.027 4.367 4.340 0.000 0.000 0.255 226 Q C 0.541 176.665 176.000 0.207 0.000 0.980 226 Q CA -0.003 55.928 55.803 0.213 0.000 0.882 226 Q CB 0.604 29.443 28.738 0.168 0.000 1.249 226 Q HN 0.603 nan 8.270 nan 0.000 0.438 227 D N 0.852 121.350 120.400 0.163 0.000 2.133 227 D HA -0.171 4.470 4.640 0.000 0.000 0.195 227 D C 1.760 178.157 176.300 0.162 0.000 0.997 227 D CA 2.027 56.119 54.000 0.153 0.000 0.840 227 D CB -0.121 40.756 40.800 0.127 0.000 0.947 227 D HN 0.647 nan 8.370 nan 0.000 0.452 228 S N 0.347 116.137 115.700 0.151 0.000 2.400 228 S HA -0.239 4.232 4.470 0.000 0.000 0.232 228 S C 1.826 176.553 174.600 0.211 0.000 1.025 228 S CA 1.057 59.356 58.200 0.165 0.000 0.993 228 S CB -0.485 62.784 63.200 0.116 0.000 0.808 228 S HN 0.379 nan 8.310 nan 0.000 0.478 229 Q N 0.768 120.668 119.800 0.166 0.000 2.269 229 Q HA 0.337 4.677 4.340 0.000 0.000 0.201 229 Q C 2.268 178.340 176.000 0.120 0.000 0.946 229 Q CA 0.978 56.839 55.803 0.097 0.000 0.877 229 Q CB -0.225 28.538 28.738 0.042 0.000 0.963 229 Q HN 0.747 nan 8.270 nan 0.000 0.472 230 A N 0.607 123.529 122.820 0.169 0.000 2.169 230 A HA 0.128 4.448 4.320 0.000 0.000 0.210 230 A C 0.869 178.611 177.584 0.265 0.000 1.168 230 A CA -0.251 51.882 52.037 0.160 0.000 0.813 230 A CB 0.328 19.404 19.000 0.128 0.000 0.861 230 A HN 0.190 nan 8.150 nan 0.000 0.481 231 V N 2.275 122.334 119.914 0.243 0.000 2.485 231 V HA 0.299 4.420 4.120 0.000 0.000 0.287 231 V C 1.146 177.221 176.094 -0.031 0.000 1.022 231 V CA 1.479 63.835 62.300 0.094 0.000 1.067 231 V CB 0.959 32.793 31.823 0.019 0.000 0.967 231 V HN 0.602 nan 8.190 nan 0.000 0.479 232 T N 2.116 116.568 114.554 -0.171 0.000 3.058 232 T HA 0.149 4.499 4.350 0.000 0.000 0.278 232 T C 1.079 175.566 174.700 -0.355 0.000 0.974 232 T CA 0.616 62.489 62.100 -0.379 0.000 0.893 232 T CB -0.362 68.321 68.868 -0.308 0.000 1.138 232 T HN 0.908 nan 8.240 nan 0.000 0.529 233 H N 0.482 119.404 119.070 -0.246 0.000 2.529 233 H HA 0.377 4.933 4.556 0.000 0.000 0.277 233 H C -0.461 174.750 175.328 -0.195 0.000 1.004 233 H CA -0.485 55.451 56.048 -0.187 0.000 1.167 233 H CB -0.213 29.486 29.762 -0.106 0.000 1.445 233 H HN 0.348 nan 8.280 nan 0.000 0.554 234 N N 2.005 120.370 118.700 -0.558 0.000 2.456 234 N HA 0.103 4.843 4.740 0.000 0.000 0.288 234 N C -0.625 174.727 175.510 -0.263 0.000 1.059 234 N CA -0.771 52.054 53.050 -0.376 0.000 0.946 234 N CB 1.204 39.468 38.487 -0.371 0.000 1.150 234 N HN 0.031 nan 8.380 nan 0.000 0.479 235 K N 1.711 122.073 120.400 -0.063 0.000 2.322 235 K HA 0.099 4.419 4.320 0.000 0.000 0.283 235 K C -0.298 176.382 176.600 0.133 0.000 1.042 235 K CA -0.287 56.006 56.287 0.010 0.000 0.958 235 K CB 0.248 32.753 32.500 0.010 0.000 0.984 235 K HN 0.474 nan 8.250 nan 0.000 0.473 236 N N 1.609 120.430 118.700 0.201 0.000 2.406 236 N HA 0.014 4.755 4.740 0.000 0.000 0.265 236 N C 0.696 176.259 175.510 0.088 0.000 1.203 236 N CA 0.194 53.375 53.050 0.219 0.000 0.945 236 N CB 0.487 39.103 38.487 0.215 0.000 1.165 236 N HN 0.682 nan 8.380 nan 0.000 0.485 237 G N 2.690 111.485 108.800 -0.008 0.000 3.042 237 G HA2 0.026 3.987 3.960 0.000 0.000 0.212 237 G HA3 0.026 3.987 3.960 0.000 0.000 0.212 237 G C 0.193 174.968 174.900 -0.208 0.000 1.166 237 G CA -0.270 44.760 45.100 -0.118 0.000 0.767 237 G HN 0.454 nan 8.290 nan 0.000 0.546 238 F N 1.637 121.516 119.950 -0.119 0.000 2.484 238 F HA 0.394 4.921 4.527 0.000 0.000 0.360 238 F C 0.708 176.455 175.800 -0.088 0.000 1.101 238 F CA -0.033 57.884 58.000 -0.137 0.000 1.251 238 F CB 1.087 39.976 39.000 -0.186 0.000 1.132 238 F HN -0.237 nan 8.300 nan 0.000 0.570 239 K N 3.447 123.907 120.400 0.100 0.000 2.295 239 K HA 0.504 4.824 4.320 0.000 0.000 0.239 239 K C -0.575 176.049 176.600 0.042 0.000 0.991 239 K CA -0.943 55.373 56.287 0.047 0.000 0.845 239 K CB 1.668 34.177 32.500 0.014 0.000 1.197 239 K HN 0.493 nan 8.250 nan 0.000 0.441 240 L N 0.779 122.008 121.223 0.010 0.000 2.485 240 L HA 0.071 4.411 4.340 0.000 0.000 0.275 240 L C 1.444 178.315 176.870 0.002 0.000 1.207 240 L CA 1.048 55.881 54.840 -0.011 0.000 0.855 240 L CB -0.162 41.883 42.059 -0.023 0.000 1.114 240 L HN 1.032 nan 8.230 nan 0.000 0.485 241 G N 2.408 111.207 108.800 -0.002 0.000 2.225 241 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 241 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 241 G C 0.356 175.286 174.900 0.051 0.000 0.988 241 G CA -0.136 44.974 45.100 0.018 0.000 0.625 241 G HN 0.487 nan 8.290 nan 0.000 0.527 242 M N 0.827 120.464 119.600 0.062 0.000 2.249 242 M HA 0.277 4.757 4.480 0.000 0.000 0.340 242 M C 0.572 176.949 176.300 0.129 0.000 1.166 242 M CA 0.851 56.209 55.300 0.096 0.000 1.115 242 M CB 0.461 33.140 32.600 0.132 0.000 1.606 242 M HN 0.071 nan 8.290 nan 0.000 0.448 243 K N 4.394 124.887 120.400 0.155 0.000 2.206 243 K HA 0.703 5.023 4.320 0.000 0.000 0.264 243 K C -0.947 175.752 176.600 0.165 0.000 0.967 243 K CA -0.593 55.836 56.287 0.236 0.000 0.844 243 K CB 1.478 34.253 32.500 0.458 0.000 1.099 243 K HN 0.559 nan 8.250 nan 0.000 0.441 244 L N -1.300 120.048 121.223 0.208 0.000 2.194 244 L HA 0.633 4.973 4.340 0.000 0.000 0.248 244 L C -0.696 176.295 176.870 0.203 0.000 1.071 244 L CA -1.219 53.715 54.840 0.156 0.000 0.901 244 L CB 1.332 43.563 42.059 0.287 0.000 1.497 244 L HN 0.404 nan 8.230 nan 0.000 0.442 245 E N -0.932 119.340 120.200 0.121 0.000 2.221 245 E HA 0.795 5.146 4.350 0.000 0.000 0.268 245 E C -0.685 175.963 176.600 0.079 0.000 0.933 245 E CA -0.816 55.685 56.400 0.168 0.000 0.809 245 E CB 2.165 32.018 29.700 0.255 0.000 1.190 245 E HN 0.937 nan 8.360 nan 0.000 0.406 246 G N 0.736 109.630 108.800 0.157 0.000 2.547 246 G HA2 0.389 4.349 3.960 0.000 0.000 0.291 246 G HA3 0.389 4.349 3.960 0.000 0.000 0.291 246 G C -1.130 173.856 174.900 0.145 0.000 1.471 246 G CA -0.952 44.193 45.100 0.076 0.000 0.798 246 G HN 0.419 nan 8.290 nan 0.000 0.504 247 I N 0.815 121.363 120.570 -0.037 0.000 2.474 247 I HA 0.209 4.379 4.170 0.000 0.000 0.287 247 I C -0.141 175.925 176.117 -0.084 0.000 1.048 247 I CA -0.675 60.539 61.300 -0.143 0.000 1.383 247 I CB 1.249 39.100 38.000 -0.249 0.000 1.412 247 I HN 0.324 nan 8.210 nan 0.000 0.531 248 D N 8.201 128.637 120.400 0.059 0.000 2.382 248 D HA 0.076 4.716 4.640 0.000 0.000 0.259 248 D C -1.703 174.466 176.300 -0.218 0.000 1.224 248 D CA -1.792 52.167 54.000 -0.068 0.000 0.894 248 D CB 1.582 42.345 40.800 -0.062 0.000 1.127 248 D HN 0.259 nan 8.370 nan 0.000 0.487 249 P HA -0.098 nan 4.420 nan 0.000 0.220 249 P C 1.039 178.171 177.300 -0.280 0.000 1.148 249 P CA 0.803 63.679 63.100 -0.373 0.000 0.803 249 P CB 0.330 31.709 31.700 -0.534 0.000 0.782 250 Q N -1.411 118.171 119.800 -0.363 0.000 2.435 250 Q HA -0.034 4.307 4.340 0.000 0.000 0.207 250 Q C 0.025 175.600 176.000 -0.707 0.000 0.956 250 Q CA 0.974 56.469 55.803 -0.513 0.000 0.917 250 Q CB -0.262 28.104 28.738 -0.620 0.000 0.997 250 Q HN 0.553 nan 8.270 nan 0.000 0.497 251 H N -1.245 117.766 119.070 -0.100 0.000 2.750 251 H HA 0.167 4.723 4.556 0.001 0.000 0.261 251 H C -2.059 173.277 175.328 0.012 0.000 1.387 251 H CA -1.402 54.630 56.048 -0.028 0.000 1.557 251 H CB 1.290 31.050 29.762 -0.003 0.000 1.756 251 H HN -0.074 nan 8.280 nan 0.000 0.580 252 P HA -0.128 nan 4.420 nan 0.000 0.236 252 P C 1.162 178.623 177.300 0.269 0.000 1.172 252 P CA 0.967 64.203 63.100 0.226 0.000 0.759 252 P CB 0.308 32.188 31.700 0.300 0.000 0.843 253 S N -3.435 112.341 115.700 0.127 0.000 2.539 253 S HA 0.207 4.677 4.470 0.000 0.000 0.221 253 S C 0.778 175.391 174.600 0.021 0.000 0.987 253 S CA -0.238 58.015 58.200 0.088 0.000 0.929 253 S CB -0.333 62.901 63.200 0.057 0.000 0.832 253 S HN -0.124 nan 8.310 nan 0.000 0.492 254 M N 1.967 121.564 119.600 -0.005 0.000 2.318 254 M HA 0.438 4.918 4.480 0.000 0.000 0.347 254 M C -1.541 174.709 176.300 -0.084 0.000 1.175 254 M CA -0.252 55.070 55.300 0.038 0.000 1.075 254 M CB 0.870 33.624 32.600 0.257 0.000 1.614 254 M HN 0.171 nan 8.290 nan 0.000 0.456 255 Y N 1.845 122.216 120.300 0.120 0.000 2.341 255 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 255 Y C -0.701 175.146 175.900 -0.088 0.000 0.965 255 Y CA -0.351 57.839 58.100 0.150 0.000 1.108 255 Y CB 1.456 40.037 38.460 0.202 0.000 1.180 255 Y HN 0.492 nan 8.280 nan 0.000 0.458 256 F N 2.296 122.317 119.950 0.119 0.000 2.594 256 F HA 0.605 5.133 4.527 0.001 0.000 0.335 256 F C -0.189 175.560 175.800 -0.085 0.000 1.058 256 F CA -1.223 56.779 58.000 0.004 0.000 0.981 256 F CB 1.317 40.409 39.000 0.153 0.000 1.289 256 F HN 0.163 nan 8.300 nan 0.000 0.490 257 I N 3.179 123.741 120.570 -0.014 0.000 2.352 257 I HA 0.255 4.426 4.170 0.000 0.000 0.290 257 I C -0.740 175.398 176.117 0.035 0.000 1.036 257 I CA -0.024 61.243 61.300 -0.055 0.000 1.336 257 I CB 0.385 38.138 38.000 -0.413 0.000 1.407 257 I HN 0.207 nan 8.210 nan 0.000 0.497 258 L N 5.780 127.035 121.223 0.054 0.000 2.333 258 L HA 0.623 4.963 4.340 0.000 0.000 0.269 258 L C -0.281 176.609 176.870 0.033 0.000 1.010 258 L CA -0.578 54.210 54.840 -0.086 0.000 0.818 258 L CB 2.248 44.158 42.059 -0.249 0.000 1.306 258 L HN 0.463 nan 8.230 nan 0.000 0.430 259 T N 0.825 115.380 114.554 0.002 0.000 2.841 259 T HA 0.327 4.677 4.350 0.000 0.000 0.285 259 T C -0.273 174.390 174.700 -0.062 0.000 0.991 259 T CA -0.478 61.653 62.100 0.052 0.000 0.966 259 T CB 1.925 70.879 68.868 0.144 0.000 0.962 259 T HN 0.196 nan 8.240 nan 0.000 0.438 260 V N 3.091 122.956 119.914 -0.082 0.000 2.475 260 V HA 0.242 4.363 4.120 0.000 0.000 0.292 260 V C 1.185 177.193 176.094 -0.143 0.000 1.003 260 V CA 0.399 62.602 62.300 -0.162 0.000 1.120 260 V CB 0.090 31.858 31.823 -0.093 0.000 0.937 260 V HN 1.147 nan 8.190 nan 0.000 0.476 261 A N 4.217 126.903 122.820 -0.223 0.000 2.324 261 A HA 0.413 4.733 4.320 0.000 0.000 0.220 261 A C 0.635 178.090 177.584 -0.214 0.000 1.209 261 A CA 0.151 52.068 52.037 -0.200 0.000 0.918 261 A CB 0.318 19.190 19.000 -0.213 0.000 0.959 261 A HN 0.806 nan 8.150 nan 0.000 0.507 262 E N -0.535 119.501 120.200 -0.274 0.000 2.537 262 E HA 0.438 4.788 4.350 0.000 0.000 0.301 262 E C -2.164 174.318 176.600 -0.198 0.000 0.990 262 E CA -0.367 55.905 56.400 -0.214 0.000 0.828 262 E CB 1.874 31.437 29.700 -0.228 0.000 1.243 262 E HN -0.025 nan 8.360 nan 0.000 0.414 263 V N 2.860 122.748 119.914 -0.043 0.000 2.555 263 V HA 0.544 4.665 4.120 0.000 0.000 0.302 263 V C -0.593 175.579 176.094 0.131 0.000 1.038 263 V CA -0.730 61.593 62.300 0.038 0.000 0.887 263 V CB 1.511 33.350 31.823 0.028 0.000 0.991 263 V HN 0.803 nan 8.190 nan 0.000 0.434 264 C N 5.011 124.449 119.300 0.230 0.000 2.919 264 C HA 0.715 5.175 4.460 0.000 0.000 0.337 264 C C 0.889 176.000 174.990 0.200 0.000 1.039 264 C CA 0.442 59.558 59.018 0.163 0.000 1.373 264 C CB -0.681 27.137 27.740 0.130 0.000 1.843 264 C HN 1.641 nan 8.230 nan 0.000 0.493 265 G N 4.541 113.403 108.800 0.104 0.000 2.561 265 G HA2 -0.337 3.623 3.960 0.000 0.000 0.289 265 G HA3 -0.337 3.623 3.960 0.000 0.000 0.289 265 G C 0.042 175.025 174.900 0.138 0.000 1.169 265 G CA 0.897 46.049 45.100 0.087 0.000 0.980 265 G HN 1.292 nan 8.290 nan 0.000 0.550 266 Y N 4.282 124.523 120.300 -0.098 0.000 2.645 266 Y HA 0.559 5.109 4.550 0.001 0.000 0.307 266 Y C 1.262 177.219 175.900 0.095 0.000 1.151 266 Y CA -0.019 58.045 58.100 -0.060 0.000 1.291 266 Y CB -0.313 38.024 38.460 -0.205 0.000 1.135 266 Y HN 0.426 nan 8.280 nan 0.000 0.523 267 R N 0.651 121.245 120.500 0.156 0.000 2.795 267 R HA 0.730 5.071 4.340 0.000 0.000 0.275 267 R C -1.555 174.846 176.300 0.168 0.000 0.981 267 R CA -1.140 55.068 56.100 0.181 0.000 0.917 267 R CB 2.252 32.777 30.300 0.376 0.000 1.202 267 R HN 0.176 nan 8.270 nan 0.000 0.469 268 L N -1.702 119.535 121.223 0.023 0.000 2.422 268 L HA 0.693 5.033 4.340 0.000 0.000 0.264 268 L C -0.631 175.932 176.870 -0.511 0.000 0.984 268 L CA -1.150 53.560 54.840 -0.215 0.000 0.819 268 L CB 2.226 44.055 42.059 -0.383 0.000 1.330 268 L HN 0.476 nan 8.230 nan 0.000 0.410 269 R N 2.450 122.392 120.500 -0.931 0.000 2.297 269 R HA 0.728 5.069 4.340 0.000 0.000 0.308 269 R C -1.447 174.355 176.300 -0.831 0.000 1.029 269 R CA -0.455 54.876 56.100 -1.281 0.000 0.929 269 R CB 1.020 30.308 30.300 -1.688 0.000 1.046 269 R HN 0.780 nan 8.270 nan 0.000 0.461 270 L N 3.747 124.406 121.223 -0.940 0.000 2.329 270 L HA 0.381 4.721 4.340 0.000 0.000 0.279 270 L C -0.429 176.072 176.870 -0.615 0.000 1.014 270 L CA -1.039 53.314 54.840 -0.812 0.000 0.814 270 L CB 1.646 43.054 42.059 -1.084 0.000 1.257 270 L HN 0.678 nan 8.230 nan 0.000 0.424 271 H N 1.992 120.806 119.070 -0.426 0.000 2.479 271 H HA 0.395 4.951 4.556 0.000 0.000 0.335 271 H C -1.209 174.015 175.328 -0.173 0.000 1.142 271 H CA -0.396 55.527 56.048 -0.208 0.000 1.234 271 H CB 1.142 30.848 29.762 -0.093 0.000 1.503 271 H HN 0.268 nan 8.280 nan 0.000 0.510 272 F N 3.262 122.801 119.950 -0.685 0.000 2.377 272 F HA 0.122 4.650 4.527 0.000 0.000 0.360 272 F C 0.128 175.722 175.800 -0.344 0.000 1.147 272 F CA -0.604 57.158 58.000 -0.397 0.000 1.170 272 F CB -0.048 38.758 39.000 -0.322 0.000 1.339 272 F HN 0.575 nan 8.300 nan 0.000 0.552 273 D N 2.412 122.848 120.400 0.060 0.000 2.662 273 D HA 0.244 4.885 4.640 0.000 0.000 0.233 273 D C 1.199 177.674 176.300 0.291 0.000 1.129 273 D CA 1.776 55.912 54.000 0.226 0.000 0.851 273 D CB 0.571 41.519 40.800 0.246 0.000 1.152 273 D HN 0.835 nan 8.370 nan 0.000 0.507 274 G N 1.166 110.129 108.800 0.272 0.000 2.234 274 G HA2 -0.282 3.679 3.960 0.000 0.000 0.235 274 G HA3 -0.282 3.679 3.960 0.000 0.000 0.235 274 G C 0.122 175.013 174.900 -0.015 0.000 0.997 274 G CA -0.046 45.133 45.100 0.132 0.000 0.623 274 G HN 0.484 nan 8.290 nan 0.000 0.514 275 Y N 0.576 120.955 120.300 0.131 0.000 2.654 275 Y HA 0.750 5.300 4.550 0.001 0.000 0.328 275 Y C 1.217 177.237 175.900 0.199 0.000 1.174 275 Y CA -0.092 58.096 58.100 0.148 0.000 1.293 275 Y CB 0.945 39.472 38.460 0.111 0.000 1.464 275 Y HN 0.145 nan 8.280 nan 0.000 0.559 276 S N 0.629 116.563 115.700 0.391 0.000 2.593 276 S HA -0.002 4.468 4.470 0.000 0.000 0.269 276 S C 0.872 175.600 174.600 0.213 0.000 1.334 276 S CA -0.610 57.688 58.200 0.163 0.000 1.015 276 S CB 0.349 63.481 63.200 -0.113 0.000 0.912 276 S HN 0.698 nan 8.310 nan 0.000 0.541 277 E N 1.113 121.424 120.200 0.184 0.000 2.502 277 E HA -0.038 4.312 4.350 0.000 0.000 0.194 277 E C 1.745 178.376 176.600 0.052 0.000 1.062 277 E CA 0.469 56.989 56.400 0.200 0.000 0.867 277 E CB -1.049 28.686 29.700 0.057 0.000 0.888 277 E HN 0.678 nan 8.360 nan 0.000 0.510 278 C N -0.216 119.014 119.300 -0.117 0.000 2.563 278 C HA 0.213 4.673 4.460 0.000 0.000 0.268 278 C C 1.935 176.851 174.990 -0.123 0.000 1.365 278 C CA -0.231 58.692 59.018 -0.158 0.000 1.754 278 C CB -1.095 26.504 27.740 -0.235 0.000 1.932 278 C HN 0.260 nan 8.230 nan 0.000 0.536 279 H N 0.910 120.030 119.070 0.084 0.000 2.547 279 H HA 0.183 4.739 4.556 0.000 0.000 0.266 279 H C -0.200 175.302 175.328 0.290 0.000 0.988 279 H CA 0.490 56.576 56.048 0.065 0.000 1.147 279 H CB -0.493 29.167 29.762 -0.171 0.000 1.365 279 H HN 0.530 nan 8.280 nan 0.000 0.589 280 D N 1.415 121.996 120.400 0.301 0.000 2.449 280 D HA 0.126 4.766 4.640 0.000 0.000 0.236 280 D C 0.479 176.887 176.300 0.180 0.000 1.149 280 D CA 0.494 54.591 54.000 0.161 0.000 0.878 280 D CB 0.439 41.239 40.800 0.000 0.000 1.198 280 D HN 0.213 nan 8.370 nan 0.000 0.446 281 F N -1.646 118.238 119.950 -0.111 0.000 2.662 281 F HA 0.690 5.217 4.527 0.000 0.000 0.312 281 F C -1.623 174.057 175.800 -0.200 0.000 1.113 281 F CA -1.512 56.453 58.000 -0.059 0.000 0.951 281 F CB 0.903 39.901 39.000 -0.004 0.000 1.344 281 F HN 0.133 nan 8.300 nan 0.000 0.462 282 W N 2.384 123.726 121.300 0.071 0.000 2.520 282 W HA 0.707 5.368 4.660 0.001 0.000 0.323 282 W C -0.652 175.890 176.519 0.038 0.000 1.062 282 W CA -0.772 56.549 57.345 -0.039 0.000 1.215 282 W CB 1.819 31.280 29.460 0.002 0.000 1.340 282 W HN 0.577 nan 8.180 nan 0.000 0.516 283 V N -0.090 119.891 119.914 0.111 0.000 3.155 283 V HA 0.591 4.711 4.120 0.000 0.000 0.313 283 V C -0.414 175.678 176.094 -0.004 0.000 1.162 283 V CA -1.558 60.771 62.300 0.047 0.000 1.048 283 V CB 1.508 33.297 31.823 -0.057 0.000 1.092 283 V HN 0.604 nan 8.190 nan 0.000 0.447 284 N N 0.056 118.720 118.700 -0.059 0.000 2.476 284 N HA 0.626 5.366 4.740 0.000 0.000 0.275 284 N C 1.143 176.437 175.510 -0.360 0.000 1.190 284 N CA -0.148 52.815 53.050 -0.145 0.000 0.977 284 N CB 1.594 40.055 38.487 -0.043 0.000 1.200 284 N HN 0.960 nan 8.380 nan 0.000 0.515 285 A N 0.938 123.348 122.820 -0.683 0.000 2.015 285 A HA -0.155 4.165 4.320 0.000 0.000 0.219 285 A C 1.160 178.527 177.584 -0.362 0.000 1.163 285 A CA 1.268 52.964 52.037 -0.569 0.000 0.646 285 A CB -0.555 18.042 19.000 -0.672 0.000 0.806 285 A HN 0.815 nan 8.150 nan 0.000 0.448 286 N N 0.064 118.529 118.700 -0.392 0.000 2.378 286 N HA 0.067 4.807 4.740 0.000 0.000 0.243 286 N C -0.081 175.387 175.510 -0.069 0.000 1.137 286 N CA 0.483 53.493 53.050 -0.066 0.000 0.862 286 N CB -0.477 38.106 38.487 0.160 0.000 1.116 286 N HN 0.139 nan 8.380 nan 0.000 0.499 287 S N 1.300 116.915 115.700 -0.142 0.000 2.549 287 S HA 0.258 4.729 4.470 0.000 0.000 0.279 287 S C -1.565 172.944 174.600 -0.151 0.000 1.321 287 S CA -1.031 57.080 58.200 -0.147 0.000 1.054 287 S CB 0.897 63.986 63.200 -0.187 0.000 0.899 287 S HN 0.257 nan 8.310 nan 0.000 0.497 288 P HA 0.245 nan 4.420 nan 0.000 0.261 288 P C -0.210 176.862 177.300 -0.380 0.000 1.268 288 P CA 0.148 63.129 63.100 -0.197 0.000 0.833 288 P CB 0.204 31.821 31.700 -0.138 0.000 1.231 289 D N 0.589 120.738 120.400 -0.419 0.000 2.368 289 D HA 0.160 4.800 4.640 0.000 0.000 0.218 289 D C 0.987 176.937 176.300 -0.582 0.000 1.112 289 D CA 0.188 53.874 54.000 -0.524 0.000 0.834 289 D CB 0.879 41.440 40.800 -0.398 0.000 0.953 289 D HN 0.379 nan 8.370 nan 0.000 0.505 290 I N -2.337 117.839 120.570 -0.656 0.000 2.740 290 I HA 0.501 4.671 4.170 0.000 0.000 0.303 290 I C -0.662 174.962 176.117 -0.822 0.000 1.044 290 I CA -0.783 60.187 61.300 -0.550 0.000 1.064 290 I CB 2.528 40.443 38.000 -0.142 0.000 1.249 290 I HN -0.246 nan 8.210 nan 0.000 0.433 291 H N 1.127 119.961 119.070 -0.392 0.000 2.985 291 H HA 0.504 5.061 4.556 0.000 0.000 0.360 291 H C -2.815 171.775 175.328 -1.230 0.000 1.221 291 H CA -1.937 53.550 56.048 -0.936 0.000 1.121 291 H CB 2.033 30.873 29.762 -1.537 0.000 1.854 291 H HN 0.363 nan 8.280 nan 0.000 0.551 292 P HA 0.156 nan 4.420 nan 0.000 0.275 292 P C -0.436 176.644 177.300 -0.366 0.000 1.228 292 P CA -0.407 62.104 63.100 -0.982 0.000 0.786 292 P CB 0.430 31.769 31.700 -0.600 0.000 0.927 293 A N 2.450 125.014 122.820 -0.426 0.000 2.567 293 A HA 0.385 4.705 4.320 0.000 0.000 0.240 293 A C 1.430 178.806 177.584 -0.347 0.000 1.053 293 A CA 0.954 52.597 52.037 -0.657 0.000 0.755 293 A CB -1.614 16.465 19.000 -1.534 0.000 0.978 293 A HN 0.901 nan 8.150 nan 0.000 0.507 294 G N 0.910 109.766 108.800 0.094 0.000 2.141 294 G HA2 -0.297 3.664 3.960 0.000 0.000 0.231 294 G HA3 -0.297 3.664 3.960 0.000 0.000 0.231 294 G C 0.512 175.601 174.900 0.315 0.000 0.984 294 G CA 0.849 46.152 45.100 0.339 0.000 0.660 294 G HN 1.383 nan 8.290 nan 0.000 0.525 295 W N 0.920 122.330 121.300 0.184 0.000 2.526 295 W HA 0.232 4.893 4.660 0.001 0.000 0.294 295 W C 2.329 178.892 176.519 0.074 0.000 1.181 295 W CA 1.783 59.149 57.345 0.035 0.000 1.373 295 W CB -0.363 29.050 29.460 -0.079 0.000 1.112 295 W HN 0.443 nan 8.180 nan 0.000 0.545 296 F N 2.023 122.069 119.950 0.160 0.000 2.307 296 F HA -0.195 4.332 4.527 0.000 0.000 0.301 296 F C 1.911 177.613 175.800 -0.162 0.000 1.076 296 F CA 1.849 59.811 58.000 -0.064 0.000 1.383 296 F CB -0.927 38.153 39.000 0.133 0.000 1.055 296 F HN 0.202 nan 8.300 nan 0.000 0.526 297 E N 1.347 120.967 120.200 -0.967 0.000 2.166 297 E HA -0.045 4.306 4.350 0.000 0.000 0.192 297 E C 1.636 177.952 176.600 -0.473 0.000 0.967 297 E CA 0.355 56.217 56.400 -0.896 0.000 0.840 297 E CB -0.448 28.739 29.700 -0.855 0.000 0.795 297 E HN 0.456 nan 8.360 nan 0.000 0.470 298 K N 0.802 120.975 120.400 -0.379 0.000 2.486 298 K HA 0.018 4.338 4.320 0.000 0.000 0.194 298 K C 1.165 177.554 176.600 -0.351 0.000 1.033 298 K CA 1.425 57.542 56.287 -0.283 0.000 1.004 298 K CB 0.281 32.668 32.500 -0.188 0.000 0.798 298 K HN 0.316 nan 8.250 nan 0.000 0.495 299 T N -4.625 109.623 114.554 -0.510 0.000 3.041 299 T HA 0.221 4.572 4.350 0.000 0.000 0.276 299 T C 0.998 175.351 174.700 -0.579 0.000 0.948 299 T CA 0.069 61.841 62.100 -0.546 0.000 0.885 299 T CB 1.003 69.370 68.868 -0.835 0.000 1.175 299 T HN 0.157 nan 8.240 nan 0.000 0.529 300 G N 2.137 110.625 108.800 -0.519 0.000 2.248 300 G HA2 -0.154 3.806 3.960 0.000 0.000 0.252 300 G HA3 -0.154 3.806 3.960 0.000 0.000 0.252 300 G C -0.389 174.182 174.900 -0.548 0.000 1.085 300 G CA -0.319 44.510 45.100 -0.451 0.000 0.845 300 G HN 0.737 nan 8.290 nan 0.000 0.494 301 H N -0.180 118.726 119.070 -0.273 0.000 2.573 301 H HA 0.446 5.002 4.556 0.001 0.000 0.351 301 H C 0.243 175.611 175.328 0.067 0.000 1.163 301 H CA -0.426 55.549 56.048 -0.122 0.000 1.205 301 H CB 1.512 31.063 29.762 -0.350 0.000 1.605 301 H HN 0.246 nan 8.280 nan 0.000 0.525 302 K N 1.782 122.360 120.400 0.296 0.000 2.201 302 K HA 0.287 4.608 4.320 0.000 0.000 0.278 302 K C -0.464 176.309 176.600 0.289 0.000 1.027 302 K CA -0.766 55.684 56.287 0.271 0.000 0.909 302 K CB 1.668 34.261 32.500 0.155 0.000 1.062 302 K HN 0.139 nan 8.250 nan 0.000 0.465 303 L N 2.720 124.068 121.223 0.207 0.000 2.309 303 L HA 0.155 4.496 4.340 0.000 0.000 0.282 303 L C -0.676 176.023 176.870 -0.285 0.000 1.036 303 L CA -0.195 54.540 54.840 -0.174 0.000 0.806 303 L CB 1.347 42.945 42.059 -0.769 0.000 1.220 303 L HN 0.445 nan 8.230 nan 0.000 0.429 304 Q N 5.874 125.378 119.800 -0.492 0.000 2.322 304 Q HA 0.393 4.733 4.340 0.000 0.000 0.256 304 Q C -2.259 173.449 176.000 -0.487 0.000 0.960 304 Q CA -1.999 53.480 55.803 -0.539 0.000 0.934 304 Q CB 0.753 28.893 28.738 -0.997 0.000 1.200 304 Q HN 0.467 nan 8.270 nan 0.000 0.435 305 P HA 0.124 nan 4.420 nan 0.000 0.271 305 P C -2.416 174.730 177.300 -0.257 0.000 1.233 305 P CA -1.183 61.639 63.100 -0.463 0.000 0.789 305 P CB -0.372 31.227 31.700 -0.169 0.000 0.951 306 P HA 0.031 nan 4.420 nan 0.000 0.267 306 P C -0.117 177.240 177.300 0.094 0.000 1.205 306 P CA 0.066 63.127 63.100 -0.065 0.000 0.765 306 P CB 0.160 31.734 31.700 -0.211 0.000 0.828 307 K N 2.798 123.199 120.400 0.001 0.000 2.464 307 K HA -0.115 4.205 4.320 0.000 0.000 0.265 307 K C 1.287 177.879 176.600 -0.013 0.000 1.055 307 K CA 1.707 57.859 56.287 -0.225 0.000 1.161 307 K CB -0.744 31.310 32.500 -0.742 0.000 0.804 307 K HN 0.861 nan 8.250 nan 0.000 0.486 308 G N 2.922 111.733 108.800 0.018 0.000 2.258 308 G HA2 -0.303 3.657 3.960 0.000 0.000 0.233 308 G HA3 -0.303 3.657 3.960 0.000 0.000 0.233 308 G C 0.032 174.966 174.900 0.056 0.000 1.006 308 G CA 0.080 45.198 45.100 0.030 0.000 0.620 308 G HN 0.606 nan 8.290 nan 0.000 0.511 315 S N 4.873 120.082 115.700 -0.817 0.000 2.532 315 S HA 0.333 4.804 4.470 0.000 0.000 0.299 315 S C 0.010 174.142 174.600 -0.780 0.000 1.105 315 S CA -0.504 57.379 58.200 -0.530 0.000 1.018 315 S CB 0.825 63.928 63.200 -0.162 0.000 1.021 315 S HN 0.837 nan 8.310 nan 0.000 0.483 316 W N 2.799 123.880 121.300 -0.364 0.000 2.379 316 W HA -0.112 4.548 4.660 0.000 0.000 0.307 316 W C 2.538 179.049 176.519 -0.014 0.000 1.200 316 W CA 1.363 58.637 57.345 -0.118 0.000 1.297 316 W CB -0.199 29.341 29.460 0.132 0.000 1.140 316 W HN 0.798 nan 8.180 nan 0.000 0.507 317 S N -0.447 115.405 115.700 0.253 0.000 2.400 317 S HA -0.324 4.147 4.470 0.000 0.000 0.232 317 S C 1.574 176.244 174.600 0.117 0.000 1.025 317 S CA 1.594 59.894 58.200 0.166 0.000 0.993 317 S CB -0.705 62.562 63.200 0.112 0.000 0.808 317 S HN 0.433 nan 8.310 nan 0.000 0.478 318 Q N -0.672 119.164 119.800 0.061 0.000 2.245 318 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 318 Q C 1.832 177.898 176.000 0.110 0.000 0.955 318 Q CA 0.753 56.588 55.803 0.053 0.000 0.870 318 Q CB -0.111 28.634 28.738 0.011 0.000 0.945 318 Q HN 0.670 nan 8.270 nan 0.000 0.461 319 Y N 0.245 120.500 120.300 -0.075 0.000 2.269 319 Y HA 0.003 4.553 4.550 0.000 0.000 0.294 319 Y C 1.434 177.415 175.900 0.136 0.000 1.120 319 Y CA 0.976 59.071 58.100 -0.008 0.000 1.159 319 Y CB 0.060 38.402 38.460 -0.198 0.000 1.024 319 Y HN 0.046 nan 8.280 nan 0.000 0.532 320 L N 0.361 121.709 121.223 0.209 0.000 2.622 320 L HA -0.080 4.261 4.340 0.000 0.000 0.233 320 L C 2.454 179.353 176.870 0.048 0.000 1.156 320 L CA 0.708 55.625 54.840 0.128 0.000 0.866 320 L CB -0.307 41.883 42.059 0.217 0.000 0.980 320 L HN 0.179 nan 8.230 nan 0.000 0.448 321 R N -0.794 119.732 120.500 0.044 0.000 2.142 321 R HA 0.031 4.371 4.340 0.000 0.000 0.204 321 R C 2.222 178.528 176.300 0.010 0.000 1.059 321 R CA 0.782 56.901 56.100 0.032 0.000 1.055 321 R CB 0.194 30.521 30.300 0.046 0.000 0.976 321 R HN 0.136 nan 8.270 nan 0.000 0.483 322 S N 0.193 115.897 115.700 0.007 0.000 2.383 322 S HA -0.097 4.373 4.470 0.000 0.000 0.227 322 S C 1.729 176.300 174.600 -0.048 0.000 1.026 322 S CA 1.937 60.140 58.200 0.005 0.000 0.981 322 S CB -0.036 63.204 63.200 0.067 0.000 0.818 322 S HN 0.620 nan 8.310 nan 0.000 0.472 323 T N -1.513 112.956 114.554 -0.142 0.000 3.057 323 T HA 0.201 4.551 4.350 0.000 0.000 0.254 323 T C 0.666 175.321 174.700 -0.075 0.000 1.094 323 T CA -0.110 61.893 62.100 -0.161 0.000 1.088 323 T CB -0.022 68.626 68.868 -0.366 0.000 0.934 323 T HN 0.073 nan 8.240 nan 0.000 0.497 324 R N 0.617 121.090 120.500 -0.045 0.000 3.758 324 R HA -0.104 4.236 4.340 0.000 0.000 0.299 324 R C 0.473 176.771 176.300 -0.005 0.000 1.182 324 R CA 0.716 56.809 56.100 -0.012 0.000 0.809 324 R CB -2.685 27.611 30.300 -0.007 0.000 1.249 324 R HN 0.786 nan 8.270 nan 0.000 0.497 325 A N 0.534 123.349 122.820 -0.008 0.000 2.249 325 A HA 0.448 4.768 4.320 0.000 0.000 0.281 325 A C 0.378 177.986 177.584 0.040 0.000 1.127 325 A CA -0.117 51.933 52.037 0.021 0.000 0.833 325 A CB 0.590 19.614 19.000 0.040 0.000 1.140 325 A HN 0.254 nan 8.150 nan 0.000 0.502 326 Q N -0.084 119.742 119.800 0.044 0.000 2.330 326 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 326 Q C -0.739 175.279 176.000 0.030 0.000 1.022 326 Q CA -0.740 55.082 55.803 0.031 0.000 0.796 326 Q CB 1.724 30.473 28.738 0.019 0.000 1.271 326 Q HN 0.959 nan 8.270 nan 0.000 0.450 327 A N 2.648 125.463 122.820 -0.010 0.000 2.388 327 A HA 0.619 4.939 4.320 0.000 0.000 0.257 327 A C 0.001 177.571 177.584 -0.023 0.000 1.095 327 A CA 0.141 52.137 52.037 -0.068 0.000 0.791 327 A CB 0.511 19.368 19.000 -0.239 0.000 1.029 327 A HN 0.849 nan 8.150 nan 0.000 0.489 328 A N 4.192 127.043 122.820 0.053 0.000 2.548 328 A HA 0.481 4.801 4.320 0.000 0.000 0.247 328 A C -2.215 175.390 177.584 0.035 0.000 1.067 328 A CA -0.867 51.209 52.037 0.065 0.000 0.757 328 A CB -0.766 18.410 19.000 0.294 0.000 0.996 328 A HN 0.622 nan 8.150 nan 0.000 0.504 329 P HA 0.034 nan 4.420 nan 0.000 0.262 329 P C 0.409 177.627 177.300 -0.137 0.000 1.182 329 P CA 0.119 63.112 63.100 -0.178 0.000 0.761 329 P CB 0.448 31.919 31.700 -0.382 0.000 0.795 330 K N 2.133 122.545 120.400 0.020 0.000 2.127 330 K HA -0.259 4.062 4.320 0.000 0.000 0.208 330 K C 1.706 178.429 176.600 0.205 0.000 1.047 330 K CA 2.105 58.473 56.287 0.134 0.000 0.927 330 K CB -0.671 31.893 32.500 0.107 0.000 0.716 330 K HN 0.718 nan 8.250 nan 0.000 0.450 331 H N -0.317 118.831 119.070 0.129 0.000 2.543 331 H HA -0.004 4.552 4.556 0.000 0.000 0.286 331 H C 1.435 176.765 175.328 0.003 0.000 1.037 331 H CA 0.810 56.903 56.048 0.074 0.000 1.250 331 H CB -0.412 29.366 29.762 0.026 0.000 1.373 331 H HN 0.115 nan 8.280 nan 0.000 0.580 332 L N -0.646 120.361 121.223 -0.359 0.000 2.395 332 L HA 0.085 4.425 4.340 0.000 0.000 0.218 332 L C -0.033 176.590 176.870 -0.411 0.000 1.130 332 L CA 0.120 54.617 54.840 -0.570 0.000 0.826 332 L CB -0.091 41.173 42.059 -1.325 0.000 0.941 332 L HN 0.174 nan 8.230 nan 0.000 0.451 333 F N -0.796 119.118 119.950 -0.060 0.000 2.404 333 F HA 0.145 4.673 4.527 0.001 0.000 0.354 333 F C 1.233 177.040 175.800 0.011 0.000 1.122 333 F CA -0.731 57.264 58.000 -0.008 0.000 1.080 333 F CB 1.095 40.071 39.000 -0.040 0.000 1.131 333 F HN -0.285 nan 8.300 nan 0.000 0.471 334 V N -0.565 119.435 119.914 0.143 0.000 2.913 334 V HA -0.049 4.072 4.120 0.000 0.000 0.260 334 V C 0.649 176.814 176.094 0.119 0.000 1.098 334 V CA 1.048 63.416 62.300 0.112 0.000 1.121 334 V CB -0.345 31.520 31.823 0.071 0.000 0.714 334 V HN 0.595 nan 8.190 nan 0.000 0.487 335 S N 0.232 116.005 115.700 0.122 0.000 2.659 335 S HA 0.570 5.040 4.470 0.000 0.000 0.312 335 S C -0.145 174.507 174.600 0.087 0.000 1.114 335 S CA -0.557 57.710 58.200 0.112 0.000 1.063 335 S CB 1.345 64.598 63.200 0.089 0.000 0.996 335 S HN 0.622 nan 8.310 nan 0.000 0.478 336 Q N 2.409 122.246 119.800 0.061 0.000 2.055 336 Q HA 0.276 4.616 4.340 0.000 0.000 0.226 336 Q C -0.036 176.057 176.000 0.155 0.000 0.805 336 Q CA -0.298 55.524 55.803 0.032 0.000 1.072 336 Q CB 0.819 29.409 28.738 -0.247 0.000 1.219 336 Q HN 0.737 nan 8.270 nan 0.000 0.451 337 S N 0.227 116.092 115.700 0.276 0.000 3.533 337 S HA -0.231 4.240 4.470 0.000 0.000 0.347 337 S C 0.350 175.074 174.600 0.206 0.000 1.101 337 S CA 1.088 59.436 58.200 0.248 0.000 1.009 337 S CB -1.473 61.878 63.200 0.253 0.000 0.916 337 S HN 0.651 nan 8.310 nan 0.000 0.496 338 H N -0.085 119.090 119.070 0.175 0.000 2.551 338 H HA 0.205 4.761 4.556 0.000 0.000 0.271 338 H C 1.345 176.739 175.328 0.111 0.000 0.984 338 H CA 0.409 56.532 56.048 0.125 0.000 1.164 338 H CB 0.484 30.318 29.762 0.121 0.000 1.437 338 H HN 0.572 nan 8.280 nan 0.000 0.550 339 S N 1.068 116.909 115.700 0.235 0.000 2.747 339 S HA 0.361 4.831 4.470 0.000 0.000 0.300 339 S C -2.611 172.080 174.600 0.152 0.000 1.121 339 S CA -1.683 56.622 58.200 0.175 0.000 0.995 339 S CB 1.798 65.094 63.200 0.161 0.000 1.113 339 S HN -0.060 nan 8.310 nan 0.000 0.547 340 P HA 0.338 nan 4.420 nan 0.000 0.271 340 P C -2.625 174.759 177.300 0.141 0.000 1.226 340 P CA -0.854 62.321 63.100 0.124 0.000 0.765 340 P CB -0.607 31.160 31.700 0.111 0.000 0.835 341 P HA 0.226 nan 4.420 nan 0.000 0.273 341 P C -2.436 174.971 177.300 0.177 0.000 1.250 341 P CA -1.380 61.820 63.100 0.167 0.000 0.793 341 P CB -1.183 30.608 31.700 0.151 0.000 1.011 342 P HA 0.156 nan 4.420 nan 0.000 0.276 342 P C -0.581 176.863 177.300 0.240 0.000 1.230 342 P CA 0.183 63.418 63.100 0.224 0.000 0.776 342 P CB 0.276 32.131 31.700 0.259 0.000 0.888 343 L N 2.819 124.195 121.223 0.254 0.000 2.361 343 L HA 0.326 4.666 4.340 0.000 0.000 0.278 343 L C 1.611 178.544 176.870 0.104 0.000 1.113 343 L CA 0.574 55.566 54.840 0.252 0.000 0.849 343 L CB -0.173 42.085 42.059 0.332 0.000 1.155 343 L HN 0.809 nan 8.230 nan 0.000 0.452 344 G N 3.077 111.843 108.800 -0.057 0.000 2.241 344 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 344 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 344 G C 0.048 174.523 174.900 -0.708 0.000 0.998 344 G CA -0.452 44.297 45.100 -0.586 0.000 0.621 344 G HN 0.435 nan 8.290 nan 0.000 0.519 345 F N 2.966 122.677 119.950 -0.399 0.000 2.309 345 F HA 0.523 5.051 4.527 0.000 0.000 0.366 345 F C 0.717 176.368 175.800 -0.249 0.000 1.104 345 F CA -0.478 57.236 58.000 -0.477 0.000 1.179 345 F CB 1.029 39.542 39.000 -0.811 0.000 1.437 345 F HN -0.031 nan 8.300 nan 0.000 0.528 346 Q N 1.756 121.494 119.800 -0.104 0.000 2.222 346 Q HA 0.376 4.717 4.340 0.000 0.000 0.252 346 Q C -0.144 175.841 176.000 -0.026 0.000 0.926 346 Q CA -0.876 54.906 55.803 -0.036 0.000 0.899 346 Q CB 2.916 31.625 28.738 -0.048 0.000 1.250 346 Q HN 0.261 nan 8.270 nan 0.000 0.441 347 V N 1.330 121.248 119.914 0.008 0.000 2.694 347 V HA 0.151 4.271 4.120 0.000 0.000 0.306 347 V C 1.396 177.487 176.094 -0.005 0.000 1.054 347 V CA 1.934 64.241 62.300 0.011 0.000 1.161 347 V CB 0.275 32.107 31.823 0.015 0.000 0.916 347 V HN 1.140 nan 8.190 nan 0.000 0.490 348 G N 3.894 112.697 108.800 0.004 0.000 2.254 348 G HA2 -0.231 3.729 3.960 0.000 0.000 0.225 348 G HA3 -0.231 3.729 3.960 0.000 0.000 0.225 348 G C 0.251 175.156 174.900 0.010 0.000 1.003 348 G CA 0.083 45.188 45.100 0.008 0.000 0.622 348 G HN 0.536 nan 8.290 nan 0.000 0.507 349 M N 1.289 120.876 119.600 -0.022 0.000 2.245 349 M HA 0.326 4.806 4.480 0.000 0.000 0.344 349 M C 0.634 176.935 176.300 0.002 0.000 1.170 349 M CA 0.695 55.966 55.300 -0.048 0.000 1.135 349 M CB 0.587 33.100 32.600 -0.146 0.000 1.574 349 M HN 0.127 nan 8.290 nan 0.000 0.452 350 K N 3.429 123.850 120.400 0.035 0.000 2.123 350 K HA 0.841 5.161 4.320 0.000 0.000 0.248 350 K C -0.761 175.862 176.600 0.040 0.000 0.969 350 K CA -0.699 55.679 56.287 0.151 0.000 0.882 350 K CB 1.645 34.386 32.500 0.402 0.000 1.080 350 K HN 0.606 nan 8.250 nan 0.000 0.441 351 L N -2.433 118.885 121.223 0.158 0.000 2.656 351 L HA 0.569 4.909 4.340 0.000 0.000 0.252 351 L C -1.305 175.730 176.870 0.275 0.000 1.129 351 L CA -1.233 53.668 54.840 0.101 0.000 0.962 351 L CB 1.511 43.701 42.059 0.218 0.000 1.565 351 L HN 0.419 nan 8.230 nan 0.000 0.389 352 E N 0.301 120.629 120.200 0.213 0.000 2.176 352 E HA 0.751 5.101 4.350 0.000 0.000 0.267 352 E C -1.119 175.593 176.600 0.187 0.000 0.893 352 E CA -0.824 55.753 56.400 0.296 0.000 0.761 352 E CB 2.240 32.145 29.700 0.341 0.000 1.133 352 E HN 0.765 nan 8.360 nan 0.000 0.409 353 A N 2.459 125.405 122.820 0.210 0.000 2.435 353 A HA 0.543 4.863 4.320 0.000 0.000 0.304 353 A C -0.739 177.073 177.584 0.381 0.000 1.064 353 A CA -0.661 51.509 52.037 0.221 0.000 0.727 353 A CB 1.418 20.431 19.000 0.022 0.000 1.284 353 A HN 0.411 nan 8.150 nan 0.000 0.415 354 V N 2.353 122.495 119.914 0.380 0.000 2.488 354 V HA 0.127 4.248 4.120 0.000 0.000 0.277 354 V C 0.070 176.409 176.094 0.408 0.000 1.046 354 V CA -0.218 62.284 62.300 0.338 0.000 0.986 354 V CB 1.246 33.244 31.823 0.291 0.000 0.989 354 V HN 0.892 nan 8.190 nan 0.000 0.475 355 D N 4.502 124.976 120.400 0.124 0.000 2.348 355 D HA 0.078 4.718 4.640 0.000 0.000 0.259 355 D C 1.282 177.524 176.300 -0.096 0.000 1.296 355 D CA 0.083 53.980 54.000 -0.171 0.000 0.931 355 D CB 0.510 40.945 40.800 -0.608 0.000 1.067 355 D HN 0.399 nan 8.370 nan 0.000 0.503 356 R N 2.864 123.297 120.500 -0.113 0.000 2.293 356 R HA -0.020 4.320 4.340 0.000 0.000 0.219 356 R C 1.768 177.974 176.300 -0.157 0.000 1.091 356 R CA 1.014 56.961 56.100 -0.256 0.000 1.004 356 R CB 0.148 30.097 30.300 -0.586 0.000 0.865 356 R HN 0.536 nan 8.270 nan 0.000 0.469 357 M N -0.611 118.918 119.600 -0.118 0.000 2.501 357 M HA 0.034 4.514 4.480 0.000 0.000 0.261 357 M C -0.104 176.136 176.300 -0.100 0.000 1.129 357 M CA 0.716 55.970 55.300 -0.077 0.000 1.126 357 M CB 0.611 33.216 32.600 0.009 0.000 1.359 357 M HN -0.033 nan 8.290 nan 0.000 0.471 358 N N 0.159 118.767 118.700 -0.155 0.000 2.725 358 N HA 0.206 4.946 4.740 0.000 0.000 0.248 358 N C -2.397 173.047 175.510 -0.109 0.000 1.402 358 N CA -0.840 52.124 53.050 -0.143 0.000 0.766 358 N CB 1.155 39.517 38.487 -0.209 0.000 1.223 358 N HN -0.127 nan 8.380 nan 0.000 0.515 359 P HA -0.138 nan 4.420 nan 0.000 0.218 359 P C 1.279 178.584 177.300 0.008 0.000 1.146 359 P CA 1.346 64.440 63.100 -0.010 0.000 0.813 359 P CB 0.287 31.979 31.700 -0.014 0.000 0.778 360 S N -1.366 114.324 115.700 -0.017 0.000 2.481 360 S HA -0.010 4.460 4.470 0.000 0.000 0.231 360 S C 0.882 175.485 174.600 0.004 0.000 0.996 360 S CA 0.428 58.628 58.200 0.000 0.000 0.942 360 S CB -0.824 62.368 63.200 -0.015 0.000 0.768 360 S HN 0.106 nan 8.310 nan 0.000 0.520 361 L N 3.014 124.217 121.223 -0.034 0.000 2.295 361 L HA 0.352 4.692 4.340 0.000 0.000 0.288 361 L C -0.849 176.032 176.870 0.019 0.000 1.079 361 L CA -0.525 54.285 54.840 -0.050 0.000 0.830 361 L CB 0.956 42.914 42.059 -0.168 0.000 1.200 361 L HN 0.041 nan 8.230 nan 0.000 0.438 362 V N 3.272 123.240 119.914 0.090 0.000 2.348 362 V HA 0.269 4.390 4.120 0.000 0.000 0.270 362 V C 0.198 176.386 176.094 0.155 0.000 1.037 362 V CA -0.410 61.996 62.300 0.177 0.000 0.872 362 V CB 1.017 32.995 31.823 0.258 0.000 1.002 362 V HN 0.843 nan 8.190 nan 0.000 0.464 363 C N 3.876 123.300 119.300 0.207 0.000 2.630 363 C HA 0.658 5.118 4.460 0.000 0.000 0.346 363 C C 0.341 175.439 174.990 0.180 0.000 1.245 363 C CA -1.134 57.974 59.018 0.149 0.000 1.804 363 C CB 1.497 29.343 27.740 0.177 0.000 2.279 363 C HN 0.540 nan 8.230 nan 0.000 0.498 364 V N 2.068 121.982 119.914 0.001 0.000 2.485 364 V HA 0.464 4.585 4.120 0.000 0.000 0.287 364 V C 0.634 176.811 176.094 0.138 0.000 1.022 364 V CA 0.616 62.925 62.300 0.015 0.000 1.067 364 V CB -0.233 31.289 31.823 -0.502 0.000 0.967 364 V HN 1.113 nan 8.190 nan 0.000 0.479 365 A N 4.542 127.496 122.820 0.224 0.000 2.479 365 A HA 0.933 5.253 4.320 0.000 0.000 0.296 365 A C -0.360 177.317 177.584 0.155 0.000 1.121 365 A CA -0.629 51.428 52.037 0.033 0.000 0.743 365 A CB 2.007 20.852 19.000 -0.258 0.000 1.323 365 A HN 0.710 nan 8.150 nan 0.000 0.415 366 S N -0.484 115.270 115.700 0.090 0.000 2.542 366 S HA 0.554 5.025 4.470 0.000 0.000 0.293 366 S C -0.667 173.972 174.600 0.066 0.000 1.089 366 S CA -0.604 57.676 58.200 0.134 0.000 0.961 366 S CB 1.676 64.993 63.200 0.196 0.000 1.062 366 S HN 0.695 nan 8.310 nan 0.000 0.483 367 V N 3.074 123.019 119.914 0.051 0.000 2.470 367 V HA 0.220 4.341 4.120 0.000 0.000 0.276 367 V C 1.317 177.426 176.094 0.024 0.000 1.040 367 V CA 0.273 62.597 62.300 0.039 0.000 1.008 367 V CB 0.352 32.186 31.823 0.018 0.000 0.990 367 V HN 1.185 nan 8.190 nan 0.000 0.477 368 T N -0.409 114.138 114.554 -0.011 0.000 2.955 368 T HA 0.231 4.581 4.350 0.000 0.000 0.251 368 T C 0.178 174.877 174.700 -0.001 0.000 1.002 368 T CA -0.081 62.002 62.100 -0.028 0.000 0.970 368 T CB 0.505 69.320 68.868 -0.087 0.000 1.091 368 T HN 0.533 nan 8.240 nan 0.000 0.495 369 D N 0.115 120.499 120.400 -0.027 0.000 2.661 369 D HA 0.586 5.226 4.640 0.000 0.000 0.228 369 D C -1.721 174.697 176.300 0.196 0.000 1.183 369 D CA -0.555 53.511 54.000 0.110 0.000 0.844 369 D CB 2.794 43.658 40.800 0.108 0.000 1.555 369 D HN -0.012 nan 8.370 nan 0.000 0.453 370 V N 2.356 122.505 119.914 0.391 0.000 2.462 370 V HA 0.390 4.510 4.120 0.000 0.000 0.288 370 V C -0.641 175.761 176.094 0.513 0.000 1.020 370 V CA -0.689 61.864 62.300 0.420 0.000 0.857 370 V CB 1.757 33.739 31.823 0.265 0.000 1.013 370 V HN 0.400 nan 8.190 nan 0.000 0.431 371 V N 4.483 124.754 119.914 0.594 0.000 2.349 371 V HA 0.492 4.612 4.120 0.000 0.000 0.284 371 V C 0.408 176.686 176.094 0.306 0.000 1.014 371 V CA -0.245 62.322 62.300 0.443 0.000 0.826 371 V CB 0.884 32.919 31.823 0.353 0.000 1.009 371 V HN 0.998 nan 8.190 nan 0.000 0.431 372 D N 3.403 123.960 120.400 0.263 0.000 4.230 372 D HA -0.267 4.373 4.640 0.000 0.000 0.138 372 D C 1.589 178.009 176.300 0.200 0.000 0.772 372 D CA 2.223 56.347 54.000 0.207 0.000 1.136 372 D CB -0.784 40.119 40.800 0.171 0.000 0.547 372 D HN 0.782 nan 8.370 nan 0.000 0.537 373 S N 0.896 116.699 115.700 0.171 0.000 2.556 373 S HA 0.244 4.715 4.470 0.000 0.000 0.216 373 S C 0.796 175.493 174.600 0.162 0.000 0.970 373 S CA 0.093 58.387 58.200 0.156 0.000 0.912 373 S CB 0.599 63.871 63.200 0.120 0.000 0.790 373 S HN 0.285 nan 8.310 nan 0.000 0.504 374 R N 0.731 121.352 120.500 0.203 0.000 2.711 374 R HA 0.661 5.001 4.340 0.000 0.000 0.284 374 R C -1.005 175.521 176.300 0.377 0.000 0.968 374 R CA -0.855 55.361 56.100 0.194 0.000 0.924 374 R CB 1.302 31.734 30.300 0.221 0.000 1.162 374 R HN 0.425 nan 8.270 nan 0.000 0.465 375 F N -0.012 120.026 119.950 0.147 0.000 2.575 375 F HA 0.676 5.203 4.527 0.000 0.000 0.330 375 F C -0.977 174.673 175.800 -0.250 0.000 1.056 375 F CA -1.659 56.343 58.000 0.004 0.000 0.964 375 F CB 0.846 39.774 39.000 -0.119 0.000 1.258 375 F HN 0.204 nan 8.300 nan 0.000 0.484 376 L N 2.677 123.655 121.223 -0.408 0.000 2.298 376 L HA 0.620 4.960 4.340 0.000 0.000 0.284 376 L C -1.239 175.397 176.870 -0.390 0.000 1.013 376 L CA -0.761 53.556 54.840 -0.872 0.000 0.824 376 L CB 1.374 42.577 42.059 -1.426 0.000 1.221 376 L HN 0.594 nan 8.230 nan 0.000 0.418 377 V N 5.402 125.035 119.914 -0.469 0.000 2.408 377 V HA 0.249 4.369 4.120 0.000 0.000 0.267 377 V C -0.391 175.385 176.094 -0.530 0.000 1.047 377 V CA -0.393 61.627 62.300 -0.467 0.000 0.937 377 V CB 0.550 31.927 31.823 -0.743 0.000 0.999 377 V HN 0.848 nan 8.190 nan 0.000 0.472 378 H N 4.861 123.672 119.070 -0.431 0.000 2.472 378 H HA 0.545 5.101 4.556 0.000 0.000 0.338 378 H C -1.069 174.061 175.328 -0.330 0.000 1.133 378 H CA -0.978 54.902 56.048 -0.281 0.000 1.216 378 H CB 1.120 30.834 29.762 -0.081 0.000 1.497 378 H HN 0.452 nan 8.280 nan 0.000 0.500 379 F N 3.334 122.939 119.950 -0.574 0.000 2.375 379 F HA 0.170 4.697 4.527 0.000 0.000 0.362 379 F C 0.153 175.759 175.800 -0.323 0.000 1.129 379 F CA -0.795 57.011 58.000 -0.323 0.000 1.154 379 F CB 0.279 39.139 39.000 -0.233 0.000 1.205 379 F HN 0.559 nan 8.300 nan 0.000 0.513 380 D N 3.165 123.601 120.400 0.059 0.000 2.525 380 D HA -0.015 4.625 4.640 0.000 0.000 0.235 380 D C 0.703 177.118 176.300 0.192 0.000 1.137 380 D CA 0.925 55.036 54.000 0.184 0.000 0.868 380 D CB 0.186 41.138 40.800 0.253 0.000 1.180 380 D HN 0.522 nan 8.370 nan 0.000 0.465 381 N N -0.666 118.151 118.700 0.195 0.000 2.955 381 N HA -0.214 4.527 4.740 0.000 0.000 0.230 381 N C -0.793 174.674 175.510 -0.071 0.000 0.891 381 N CA 1.108 54.177 53.050 0.032 0.000 1.002 381 N CB -1.312 37.116 38.487 -0.099 0.000 1.063 381 N HN 0.516 nan 8.380 nan 0.000 0.601 382 W N 2.126 123.494 121.300 0.113 0.000 2.332 382 W HA 0.355 5.016 4.660 0.001 0.000 0.351 382 W C 1.218 177.899 176.519 0.270 0.000 1.195 382 W CA -0.504 56.941 57.345 0.167 0.000 1.334 382 W CB 0.327 29.896 29.460 0.181 0.000 1.206 382 W HN 0.006 nan 8.180 nan 0.000 0.637 383 D N -0.119 120.598 120.400 0.527 0.000 2.181 383 D HA -0.092 4.549 4.640 0.000 0.000 0.262 383 D C 0.614 177.199 176.300 0.476 0.000 1.222 383 D CA 0.273 54.508 54.000 0.392 0.000 0.993 383 D CB -0.128 40.809 40.800 0.228 0.000 1.160 383 D HN 0.473 nan 8.370 nan 0.000 0.528 384 D N -2.636 117.961 120.400 0.329 0.000 2.424 384 D HA -0.040 4.600 4.640 0.000 0.000 0.220 384 D C 1.329 177.773 176.300 0.239 0.000 1.150 384 D CA 0.307 54.509 54.000 0.337 0.000 0.831 384 D CB -0.572 40.372 40.800 0.240 0.000 0.981 384 D HN 0.429 nan 8.370 nan 0.000 0.500 385 T N -2.064 112.554 114.554 0.106 0.000 2.995 385 T HA -0.150 4.200 4.350 0.000 0.000 0.269 385 T C 1.248 175.773 174.700 -0.291 0.000 1.091 385 T CA 0.713 62.712 62.100 -0.169 0.000 1.128 385 T CB -0.676 67.956 68.868 -0.392 0.000 0.891 385 T HN 0.152 nan 8.240 nan 0.000 0.492 386 Y N 1.096 121.448 120.300 0.085 0.000 2.462 386 Y HA 0.371 4.921 4.550 0.000 0.000 0.261 386 Y C 0.605 176.725 175.900 0.367 0.000 1.146 386 Y CA -1.404 56.723 58.100 0.045 0.000 1.283 386 Y CB -0.303 37.949 38.460 -0.347 0.000 1.090 386 Y HN 0.174 nan 8.280 nan 0.000 0.526 387 D N 0.694 121.335 120.400 0.402 0.000 2.400 387 D HA 0.119 4.759 4.640 0.000 0.000 0.238 387 D C -0.536 175.874 176.300 0.184 0.000 1.157 387 D CA 0.707 54.831 54.000 0.207 0.000 0.889 387 D CB 0.312 41.196 40.800 0.140 0.000 1.199 387 D HN 0.281 nan 8.370 nan 0.000 0.436 388 Y N -2.187 118.103 120.300 -0.017 0.000 2.558 388 Y HA 0.529 5.080 4.550 0.001 0.000 0.333 388 Y C -1.669 174.135 175.900 -0.160 0.000 1.125 388 Y CA -1.641 56.437 58.100 -0.036 0.000 1.039 388 Y CB 0.302 38.758 38.460 -0.006 0.000 1.331 388 Y HN 0.260 nan 8.280 nan 0.000 0.456 389 W N 2.890 124.228 121.300 0.064 0.000 2.315 389 W HA 0.615 5.275 4.660 0.000 0.000 0.316 389 W C -0.094 176.345 176.519 -0.135 0.000 1.211 389 W CA 0.179 57.471 57.345 -0.088 0.000 1.201 389 W CB 1.523 30.941 29.460 -0.070 0.000 1.184 389 W HN 1.040 nan 8.180 nan 0.000 0.544 390 C N 0.763 119.931 119.300 -0.221 0.000 3.276 390 C HA 0.747 5.208 4.460 0.000 0.000 0.370 390 C C -0.870 173.674 174.990 -0.743 0.000 1.624 390 C CA -0.938 57.876 59.018 -0.341 0.000 1.179 390 C CB 1.413 29.039 27.740 -0.191 0.000 1.909 390 C HN 0.665 nan 8.230 nan 0.000 0.434 391 D N -0.752 119.362 120.400 -0.476 0.000 2.493 391 D HA 0.559 5.199 4.640 0.000 0.000 0.239 391 D C -2.405 173.836 176.300 -0.099 0.000 1.049 391 D CA -1.666 52.152 54.000 -0.304 0.000 1.008 391 D CB 0.708 41.467 40.800 -0.068 0.000 1.398 391 D HN 0.222 nan 8.370 nan 0.000 0.513 392 P HA -0.255 nan 4.420 nan 0.000 0.219 392 P C 1.460 178.837 177.300 0.130 0.000 1.158 392 P CA 2.937 66.068 63.100 0.051 0.000 0.895 392 P CB -0.077 31.716 31.700 0.154 0.000 0.792 393 S N -1.837 113.919 115.700 0.094 0.000 2.500 393 S HA -0.059 4.411 4.470 0.000 0.000 0.239 393 S C 1.181 175.803 174.600 0.036 0.000 0.989 393 S CA 0.321 58.572 58.200 0.085 0.000 0.951 393 S CB -1.267 61.982 63.200 0.080 0.000 0.759 393 S HN 0.100 nan 8.310 nan 0.000 0.523 394 S N 3.775 119.494 115.700 0.033 0.000 2.626 394 S HA 0.095 4.565 4.470 0.000 0.000 0.303 394 S C -1.092 173.463 174.600 -0.074 0.000 1.256 394 S CA -0.944 57.269 58.200 0.022 0.000 1.069 394 S CB 0.653 63.897 63.200 0.074 0.000 0.807 394 S HN 0.341 nan 8.310 nan 0.000 0.500 395 P HA -0.053 nan 4.420 nan 0.000 0.230 395 P C 0.141 177.058 177.300 -0.638 0.000 1.158 395 P CA 1.088 63.824 63.100 -0.607 0.000 0.769 395 P CB -0.096 30.891 31.700 -1.188 0.000 0.807 396 Y N 0.217 120.374 120.300 -0.239 0.000 2.462 396 Y HA 0.225 4.776 4.550 0.001 0.000 0.261 396 Y C 1.643 177.403 175.900 -0.233 0.000 1.146 396 Y CA -0.537 57.450 58.100 -0.189 0.000 1.283 396 Y CB -0.136 38.270 38.460 -0.090 0.000 1.090 396 Y HN -0.065 nan 8.280 nan 0.000 0.526 397 I N -2.028 118.431 120.570 -0.186 0.000 2.460 397 I HA 0.556 4.726 4.170 0.000 0.000 0.298 397 I C -0.570 175.182 176.117 -0.609 0.000 0.989 397 I CA -0.704 60.522 61.300 -0.122 0.000 1.173 397 I CB 1.615 39.803 38.000 0.314 0.000 1.338 397 I HN -0.091 nan 8.210 nan 0.000 0.456 398 H N 3.464 122.375 119.070 -0.266 0.000 2.980 398 H HA 0.533 5.089 4.556 0.000 0.000 0.367 398 H C -2.736 172.105 175.328 -0.811 0.000 1.206 398 H CA -1.735 53.852 56.048 -0.768 0.000 1.126 398 H CB 2.511 31.628 29.762 -1.075 0.000 1.838 398 H HN 0.471 nan 8.280 nan 0.000 0.552 399 P HA 0.066 nan 4.420 nan 0.000 0.282 399 P C 0.090 177.213 177.300 -0.296 0.000 1.249 399 P CA -0.482 62.194 63.100 -0.707 0.000 0.806 399 P CB 1.233 32.538 31.700 -0.659 0.000 0.984 400 V N 2.269 121.933 119.914 -0.416 0.000 2.790 400 V HA 0.065 4.186 4.120 0.000 0.000 0.304 400 V C 1.860 177.729 176.094 -0.376 0.000 1.142 400 V CA 2.327 64.177 62.300 -0.751 0.000 1.282 400 V CB -0.906 30.197 31.823 -1.200 0.000 0.877 400 V HN 1.102 nan 8.190 nan 0.000 0.504 401 G N 3.955 112.643 108.800 -0.187 0.000 2.143 401 G HA2 -0.331 3.629 3.960 0.000 0.000 0.249 401 G HA3 -0.331 3.629 3.960 0.000 0.000 0.249 401 G C 0.401 175.345 174.900 0.073 0.000 0.981 401 G CA 0.689 45.807 45.100 0.029 0.000 0.665 401 G HN 1.045 nan 8.290 nan 0.000 0.528 402 W N -0.305 120.948 121.300 -0.078 0.000 2.453 402 W HA 0.157 4.817 4.660 0.000 0.000 0.289 402 W C 2.435 178.906 176.519 -0.081 0.000 1.215 402 W CA 1.811 59.086 57.345 -0.117 0.000 1.297 402 W CB -0.358 28.990 29.460 -0.186 0.000 1.113 402 W HN 0.260 nan 8.180 nan 0.000 0.551 403 C N 0.408 119.863 119.300 0.258 0.000 2.436 403 C HA -0.234 4.227 4.460 0.000 0.000 0.277 403 C C 2.868 177.798 174.990 -0.100 0.000 1.241 403 C CA 1.879 60.946 59.018 0.082 0.000 1.721 403 C CB -1.296 26.600 27.740 0.260 0.000 2.043 403 C HN 0.532 nan 8.230 nan 0.000 0.472 404 Q N 0.721 120.522 119.800 0.003 0.000 2.084 404 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 404 Q C 2.079 178.008 176.000 -0.119 0.000 0.978 404 Q CA 1.656 57.443 55.803 -0.026 0.000 0.844 404 Q CB -0.312 28.455 28.738 0.048 0.000 0.898 404 Q HN 0.608 nan 8.270 nan 0.000 0.426 405 K N -0.520 119.776 120.400 -0.174 0.000 2.280 405 K HA -0.121 4.199 4.320 0.000 0.000 0.202 405 K C 1.935 178.326 176.600 -0.348 0.000 1.047 405 K CA 1.145 57.291 56.287 -0.235 0.000 0.942 405 K CB 0.215 32.562 32.500 -0.255 0.000 0.739 405 K HN 0.309 nan 8.250 nan 0.000 0.457 406 Q N -1.716 117.786 119.800 -0.497 0.000 2.317 406 Q HA 0.075 4.415 4.340 0.000 0.000 0.220 406 Q C 1.021 176.818 176.000 -0.340 0.000 0.873 406 Q CA 0.765 56.223 55.803 -0.574 0.000 0.936 406 Q CB 1.763 29.819 28.738 -1.137 0.000 1.105 406 Q HN 0.500 nan 8.270 nan 0.000 0.520 407 G N 1.658 110.315 108.800 -0.239 0.000 2.217 407 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 407 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 407 G C 0.131 174.967 174.900 -0.105 0.000 0.990 407 G CA 0.233 45.248 45.100 -0.141 0.000 0.627 407 G HN 0.215 nan 8.290 nan 0.000 0.522 408 K N 1.537 121.860 120.400 -0.128 0.000 2.237 408 K HA 0.541 4.862 4.320 0.000 0.000 0.270 408 K C -2.227 174.372 176.600 -0.002 0.000 1.015 408 K CA -1.509 54.751 56.287 -0.045 0.000 0.949 408 K CB 0.730 33.229 32.500 -0.000 0.000 0.976 408 K HN 0.105 nan 8.250 nan 0.000 0.472 409 P HA 0.069 nan 4.420 nan 0.000 0.274 409 P C -1.314 176.012 177.300 0.043 0.000 1.231 409 P CA -0.552 62.558 63.100 0.018 0.000 0.790 409 P CB 0.509 32.211 31.700 0.002 0.000 0.951 410 L N 2.338 123.575 121.223 0.023 0.000 2.298 410 L HA 0.378 4.718 4.340 0.000 0.000 0.284 410 L C -0.418 176.379 176.870 -0.123 0.000 1.013 410 L CA 0.046 54.891 54.840 0.008 0.000 0.824 410 L CB 0.753 42.839 42.059 0.046 0.000 1.221 410 L HN 0.227 nan 8.230 nan 0.000 0.418 411 T N 7.473 121.961 114.554 -0.110 0.000 2.750 411 T HA 0.237 4.588 4.350 0.000 0.000 0.286 411 T C -2.306 172.180 174.700 -0.356 0.000 0.911 411 T CA -0.564 61.438 62.100 -0.164 0.000 1.130 411 T CB -0.011 68.808 68.868 -0.083 0.000 0.873 411 T HN 0.487 nan 8.240 nan 0.000 0.536 412 P HA 0.150 nan 4.420 nan 0.000 0.270 412 P C -2.401 174.561 177.300 -0.562 0.000 1.227 412 P CA -1.343 61.165 63.100 -0.986 0.000 0.788 412 P CB -0.431 30.817 31.700 -0.754 0.000 0.926 413 P HA -0.057 nan 4.420 nan 0.000 0.266 413 P C -0.218 177.010 177.300 -0.120 0.000 1.193 413 P CA 0.271 63.247 63.100 -0.207 0.000 0.770 413 P CB 0.071 31.702 31.700 -0.114 0.000 0.836 414 Q N 2.951 122.632 119.800 -0.198 0.000 2.320 414 Q HA -0.139 4.201 4.340 0.000 0.000 0.311 414 Q C -0.190 175.652 176.000 -0.263 0.000 1.083 414 Q CA 0.612 56.146 55.803 -0.448 0.000 1.001 414 Q CB -0.402 27.549 28.738 -1.311 0.000 1.074 414 Q HN 0.453 nan 8.270 nan 0.000 0.379 415 D N 2.556 122.849 120.400 -0.179 0.000 2.870 415 D HA -0.277 4.364 4.640 0.000 0.000 0.228 415 D C -0.946 175.333 176.300 -0.035 0.000 1.147 415 D CA 0.841 54.776 54.000 -0.109 0.000 0.757 415 D CB -1.645 39.067 40.800 -0.147 0.000 1.091 415 D HN 0.606 nan 8.370 nan 0.000 0.429 416 Y N 0.867 121.102 120.300 -0.107 0.000 2.496 416 Y HA 0.292 4.843 4.550 0.001 0.000 0.334 416 Y C -1.856 174.034 175.900 -0.016 0.000 1.080 416 Y CA -1.610 56.463 58.100 -0.045 0.000 1.355 416 Y CB 0.713 39.130 38.460 -0.072 0.000 1.193 416 Y HN -0.174 nan 8.280 nan 0.000 0.523 417 P HA -0.064 nan 4.420 nan 0.000 0.256 417 P C -0.778 176.444 177.300 -0.130 0.000 1.173 417 P CA 0.978 63.914 63.100 -0.273 0.000 0.768 417 P CB 0.094 31.586 31.700 -0.347 0.000 0.758 418 D N 4.043 124.449 120.400 0.010 0.000 3.241 418 D HA -0.102 4.538 4.640 0.000 0.000 0.248 418 D C -1.432 174.999 176.300 0.217 0.000 1.093 418 D CA 0.068 54.122 54.000 0.089 0.000 0.940 418 D CB -0.335 40.513 40.800 0.080 0.000 0.980 418 D HN 0.268 nan 8.370 nan 0.000 0.421 419 P HA -0.086 nan 4.420 nan 0.000 0.231 419 P C 0.617 177.974 177.300 0.095 0.000 1.158 419 P CA 0.671 63.853 63.100 0.137 0.000 0.763 419 P CB 0.341 32.065 31.700 0.041 0.000 0.805 420 D N -0.865 119.592 120.400 0.094 0.000 2.354 420 D HA 0.023 4.663 4.640 0.000 0.000 0.209 420 D C 1.067 177.416 176.300 0.081 0.000 1.015 420 D CA 0.514 54.554 54.000 0.066 0.000 0.867 420 D CB -0.197 40.630 40.800 0.044 0.000 0.933 420 D HN 0.286 nan 8.370 nan 0.000 0.520 421 N N 0.071 118.845 118.700 0.124 0.000 2.282 421 N HA 0.027 4.768 4.740 0.000 0.000 0.240 421 N C -0.275 175.308 175.510 0.122 0.000 1.182 421 N CA -0.315 52.801 53.050 0.109 0.000 0.874 421 N CB 0.799 39.346 38.487 0.100 0.000 1.126 421 N HN -0.012 nan 8.380 nan 0.000 0.516 422 F N 1.866 121.782 119.950 -0.057 0.000 2.607 422 F HA 0.046 4.573 4.527 0.000 0.000 0.374 422 F C 0.148 175.825 175.800 -0.204 0.000 1.104 422 F CA -0.066 57.768 58.000 -0.277 0.000 1.296 422 F CB 0.456 39.142 39.000 -0.523 0.000 1.085 422 F HN -0.024 nan 8.300 nan 0.000 0.584 423 C N 7.827 126.517 119.300 -1.017 0.000 2.432 423 C HA 0.232 4.693 4.460 0.000 0.000 0.334 423 C C 0.877 175.440 174.990 -0.710 0.000 1.155 423 C CA -1.169 57.504 59.018 -0.575 0.000 1.335 423 C CB -0.580 27.025 27.740 -0.224 0.000 1.964 423 C HN 1.123 nan 8.230 nan 0.000 0.444 424 W N 1.802 122.840 121.300 -0.437 0.000 2.342 424 W HA -0.104 4.556 4.660 0.000 0.000 0.297 424 W C 1.794 178.256 176.519 -0.095 0.000 1.213 424 W CA 1.578 58.806 57.345 -0.195 0.000 1.251 424 W CB 0.319 29.774 29.460 -0.008 0.000 1.136 424 W HN 0.778 nan 8.180 nan 0.000 0.526 425 E N 0.020 120.313 120.200 0.155 0.000 2.047 425 E HA -0.214 4.136 4.350 0.000 0.000 0.191 425 E C 1.895 178.528 176.600 0.056 0.000 0.987 425 E CA 1.364 57.822 56.400 0.096 0.000 0.799 425 E CB -0.486 29.247 29.700 0.055 0.000 0.752 425 E HN 0.118 nan 8.360 nan 0.000 0.449 426 K N -0.411 119.993 120.400 0.006 0.000 2.062 426 K HA -0.160 4.160 4.320 0.000 0.000 0.205 426 K C 2.149 178.776 176.600 0.045 0.000 1.051 426 K CA 0.938 57.234 56.287 0.014 0.000 0.941 426 K CB -0.183 32.318 32.500 0.002 0.000 0.719 426 K HN 0.143 nan 8.250 nan 0.000 0.440 427 Y N 1.767 121.973 120.300 -0.157 0.000 2.114 427 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 427 Y C 1.908 177.844 175.900 0.061 0.000 1.143 427 Y CA 1.512 59.550 58.100 -0.104 0.000 1.135 427 Y CB -0.365 37.822 38.460 -0.455 0.000 0.980 427 Y HN -0.015 nan 8.280 nan 0.000 0.499 428 L N 0.239 121.551 121.223 0.148 0.000 2.043 428 L HA -0.271 4.069 4.340 0.000 0.000 0.212 428 L C 2.609 179.476 176.870 -0.005 0.000 1.075 428 L CA 2.152 57.053 54.840 0.102 0.000 0.752 428 L CB -0.590 41.581 42.059 0.187 0.000 0.891 428 L HN 0.369 nan 8.230 nan 0.000 0.432 429 E N 0.502 120.708 120.200 0.010 0.000 2.107 429 E HA -0.244 4.107 4.350 0.000 0.000 0.191 429 E C 1.922 178.507 176.600 -0.026 0.000 0.982 429 E CA 1.297 57.695 56.400 -0.004 0.000 0.809 429 E CB 0.099 29.805 29.700 0.011 0.000 0.756 429 E HN 0.679 nan 8.360 nan 0.000 0.459 430 E N -0.102 120.076 120.200 -0.036 0.000 2.371 430 E HA -0.076 4.274 4.350 0.000 0.000 0.194 430 E C 1.571 178.122 176.600 -0.081 0.000 1.012 430 E CA 1.302 57.682 56.400 -0.034 0.000 0.860 430 E CB -0.020 29.689 29.700 0.015 0.000 0.811 430 E HN 0.205 nan 8.360 nan 0.000 0.502 431 T N -3.274 111.179 114.554 -0.168 0.000 3.086 431 T HA 0.331 4.681 4.350 0.000 0.000 0.250 431 T C 1.530 176.172 174.700 -0.097 0.000 1.074 431 T CA 0.168 62.157 62.100 -0.184 0.000 0.988 431 T CB 0.452 69.088 68.868 -0.388 0.000 0.988 431 T HN 0.358 nan 8.240 nan 0.000 0.530 432 G N 1.227 109.986 108.800 -0.069 0.000 2.179 432 G HA2 -0.016 3.945 3.960 0.000 0.000 0.257 432 G HA3 -0.016 3.945 3.960 0.000 0.000 0.257 432 G C 0.219 175.101 174.900 -0.030 0.000 1.010 432 G CA 0.025 45.102 45.100 -0.038 0.000 0.736 432 G HN 1.184 nan 8.290 nan 0.000 0.513 433 A N -0.769 122.032 122.820 -0.033 0.000 2.281 433 A HA 0.928 5.248 4.320 0.000 0.000 0.329 433 A C 0.452 178.036 177.584 -0.000 0.000 1.122 433 A CA 0.433 52.464 52.037 -0.010 0.000 0.850 433 A CB 1.376 20.382 19.000 0.009 0.000 1.207 433 A HN 0.913 nan 8.150 nan 0.000 0.495 434 S N -0.648 115.044 115.700 -0.013 0.000 2.621 434 S HA 0.719 5.190 4.470 0.000 0.000 0.302 434 S C -0.098 174.462 174.600 -0.066 0.000 1.093 434 S CA -0.122 58.056 58.200 -0.036 0.000 1.017 434 S CB 1.725 64.894 63.200 -0.050 0.000 1.077 434 S HN 1.289 nan 8.310 nan 0.000 0.517 435 A N 1.590 124.343 122.820 -0.112 0.000 2.274 435 A HA 0.607 4.927 4.320 0.000 0.000 0.309 435 A C -0.117 177.331 177.584 -0.225 0.000 1.226 435 A CA -0.597 51.329 52.037 -0.185 0.000 0.853 435 A CB 0.154 18.994 19.000 -0.267 0.000 1.146 435 A HN 0.651 nan 8.150 nan 0.000 0.518 436 V N 4.746 124.494 119.914 -0.278 0.000 2.625 436 V HA 0.011 4.131 4.120 0.000 0.000 0.305 436 V C -1.892 173.960 176.094 -0.403 0.000 1.055 436 V CA -0.199 61.794 62.300 -0.511 0.000 1.209 436 V CB -0.067 31.272 31.823 -0.807 0.000 0.877 436 V HN 0.772 nan 8.190 nan 0.000 0.489 437 P HA 0.119 nan 4.420 nan 0.000 0.268 437 P C 0.991 178.026 177.300 -0.442 0.000 1.204 437 P CA 0.047 62.804 63.100 -0.570 0.000 0.768 437 P CB 0.412 31.505 31.700 -1.013 0.000 0.842 438 T N 1.049 115.544 114.554 -0.099 0.000 2.977 438 T HA -0.124 4.226 4.350 0.000 0.000 0.271 438 T C 1.216 176.030 174.700 0.191 0.000 1.105 438 T CA 0.932 63.106 62.100 0.122 0.000 1.116 438 T CB -0.469 68.438 68.868 0.065 0.000 0.878 438 T HN 0.652 nan 8.240 nan 0.000 0.509 439 W N 1.133 122.506 121.300 0.121 0.000 2.800 439 W HA 0.414 5.074 4.660 0.000 0.000 0.249 439 W C 1.850 178.404 176.519 0.060 0.000 1.294 439 W CA 0.206 57.602 57.345 0.084 0.000 1.402 439 W CB -0.574 28.906 29.460 0.035 0.000 1.126 439 W HN 0.227 nan 8.180 nan 0.000 0.652 440 A N 1.464 123.901 122.820 -0.638 0.000 1.929 440 A HA 0.035 4.356 4.320 0.000 0.000 0.216 440 A C 0.568 178.031 177.584 -0.202 0.000 1.176 440 A CA 0.316 51.909 52.037 -0.739 0.000 0.628 440 A CB -1.231 16.845 19.000 -1.540 0.000 0.816 440 A HN 0.164 nan 8.150 nan 0.000 0.444 441 F N 1.580 121.509 119.950 -0.035 0.000 2.543 441 F HA 0.274 4.801 4.527 0.000 0.000 0.375 441 F C 0.750 176.636 175.800 0.142 0.000 1.075 441 F CA 0.149 58.226 58.000 0.127 0.000 1.225 441 F CB 0.613 39.649 39.000 0.060 0.000 1.099 441 F HN -0.035 nan 8.300 nan 0.000 0.561 442 K N 2.437 123.010 120.400 0.289 0.000 2.238 442 K HA 0.622 4.942 4.320 0.000 0.000 0.239 442 K C -0.903 175.801 176.600 0.173 0.000 0.987 442 K CA -0.951 55.465 56.287 0.215 0.000 0.857 442 K CB 2.241 34.852 32.500 0.185 0.000 1.154 442 K HN 0.251 nan 8.250 nan 0.000 0.439 443 V N 1.749 121.751 119.914 0.147 0.000 2.432 443 V HA 0.314 4.434 4.120 0.000 0.000 0.275 443 V C 0.521 176.683 176.094 0.115 0.000 1.043 443 V CA -0.724 61.650 62.300 0.124 0.000 0.925 443 V CB 0.911 32.807 31.823 0.123 0.000 0.985 443 V HN 0.568 nan 8.190 nan 0.000 0.466 444 R N 6.059 126.622 120.500 0.104 0.000 2.198 444 R HA 0.396 4.736 4.340 0.000 0.000 0.339 444 R C -2.606 173.831 176.300 0.228 0.000 1.020 444 R CA -1.739 54.441 56.100 0.133 0.000 0.864 444 R CB 1.134 31.475 30.300 0.069 0.000 1.105 444 R HN 0.468 nan 8.270 nan 0.000 0.463 445 P HA 0.088 nan 4.420 nan 0.000 0.265 445 P C -2.467 174.886 177.300 0.088 0.000 1.193 445 P CA -0.874 62.293 63.100 0.112 0.000 0.765 445 P CB 0.218 31.967 31.700 0.082 0.000 0.823 446 P HA -0.002 nan 4.420 nan 0.000 0.267 446 P C -0.116 177.105 177.300 -0.132 0.000 1.200 446 P CA 0.195 63.125 63.100 -0.283 0.000 0.772 446 P CB 0.046 31.521 31.700 -0.376 0.000 0.855 447 H N -1.172 117.923 119.070 0.041 0.000 2.801 447 H HA 0.243 4.799 4.556 0.000 0.000 0.377 447 H C 0.225 175.589 175.328 0.059 0.000 1.304 447 H CA -0.257 55.858 56.048 0.113 0.000 1.451 447 H CB -0.219 29.723 29.762 0.300 0.000 1.474 447 H HN 0.162 nan 8.280 nan 0.000 0.620 448 S N 0.010 115.854 115.700 0.239 0.000 2.574 448 S HA 0.177 4.647 4.470 0.000 0.000 0.242 448 S C -0.544 174.092 174.600 0.060 0.000 0.982 448 S CA -0.552 57.700 58.200 0.087 0.000 0.977 448 S CB -0.515 62.658 63.200 -0.046 0.000 0.814 448 S HN 0.390 nan 8.310 nan 0.000 0.464 449 F N 2.314 122.382 119.950 0.196 0.000 2.538 449 F HA 0.233 4.760 4.527 0.001 0.000 0.371 449 F C 0.492 176.318 175.800 0.044 0.000 1.087 449 F CA -0.043 57.926 58.000 -0.052 0.000 1.250 449 F CB 0.298 39.048 39.000 -0.416 0.000 1.110 449 F HN 0.043 nan 8.300 nan 0.000 0.570 450 L N 3.767 125.075 121.223 0.141 0.000 2.334 450 L HA 0.512 4.853 4.340 0.000 0.000 0.272 450 L C -0.361 176.567 176.870 0.096 0.000 1.020 450 L CA -1.375 53.528 54.840 0.104 0.000 0.812 450 L CB 1.536 43.625 42.059 0.050 0.000 1.264 450 L HN 0.197 nan 8.230 nan 0.000 0.439 451 V N 2.070 122.025 119.914 0.069 0.000 2.843 451 V HA 0.037 4.157 4.120 0.000 0.000 0.305 451 V C 0.651 176.775 176.094 0.049 0.000 1.065 451 V CA 0.295 62.621 62.300 0.043 0.000 1.116 451 V CB 0.756 32.593 31.823 0.023 0.000 0.968 451 V HN 1.014 nan 8.190 nan 0.000 0.487 452 N N 0.060 118.792 118.700 0.053 0.000 2.921 452 N HA -0.191 4.549 4.740 0.000 0.000 0.205 452 N C 0.168 175.741 175.510 0.106 0.000 0.945 452 N CA 1.368 54.464 53.050 0.076 0.000 1.048 452 N CB -1.112 37.410 38.487 0.059 0.000 0.981 452 N HN 0.691 nan 8.380 nan 0.000 0.590 453 M N 1.373 121.034 119.600 0.103 0.000 2.246 453 M HA -0.011 4.470 4.480 0.000 0.000 0.327 453 M C 0.517 176.923 176.300 0.177 0.000 1.090 453 M CA 1.204 56.580 55.300 0.126 0.000 1.087 453 M CB 0.365 33.038 32.600 0.123 0.000 1.587 453 M HN -0.063 nan 8.290 nan 0.000 0.444 454 K N 3.036 123.560 120.400 0.207 0.000 2.207 454 K HA 0.733 5.053 4.320 0.000 0.000 0.255 454 K C -1.194 175.552 176.600 0.243 0.000 0.941 454 K CA -0.817 55.653 56.287 0.305 0.000 0.825 454 K CB 1.520 34.325 32.500 0.508 0.000 1.119 454 K HN 0.347 nan 8.250 nan 0.000 0.430 455 L N -1.476 119.948 121.223 0.335 0.000 2.461 455 L HA 0.578 4.918 4.340 0.000 0.000 0.242 455 L C -0.984 176.134 176.870 0.414 0.000 1.143 455 L CA -0.991 54.024 54.840 0.292 0.000 0.984 455 L CB 0.347 42.637 42.059 0.386 0.000 1.573 455 L HN 0.493 nan 8.230 nan 0.000 0.404 456 E N -0.175 120.213 120.200 0.313 0.000 2.210 456 E HA 0.820 5.170 4.350 0.000 0.000 0.266 456 E C -1.261 175.464 176.600 0.209 0.000 0.883 456 E CA -0.913 55.680 56.400 0.322 0.000 0.761 456 E CB 2.249 32.163 29.700 0.356 0.000 1.156 456 E HN 0.866 nan 8.360 nan 0.000 0.412 457 A N 2.342 125.306 122.820 0.238 0.000 2.427 457 A HA 0.435 4.755 4.320 0.000 0.000 0.298 457 A C -0.506 177.205 177.584 0.211 0.000 1.036 457 A CA -0.696 51.474 52.037 0.222 0.000 0.701 457 A CB 1.185 20.366 19.000 0.302 0.000 1.250 457 A HN 0.401 nan 8.150 nan 0.000 0.412 458 V N 2.550 122.513 119.914 0.081 0.000 2.694 458 V HA -0.009 4.111 4.120 0.000 0.000 0.306 458 V C 0.624 176.705 176.094 -0.022 0.000 1.054 458 V CA 0.314 62.597 62.300 -0.029 0.000 1.161 458 V CB 0.611 32.399 31.823 -0.058 0.000 0.916 458 V HN 0.907 nan 8.190 nan 0.000 0.490 459 D N 3.722 123.999 120.400 -0.204 0.000 2.390 459 D HA 0.126 4.767 4.640 0.000 0.000 0.249 459 D C 1.028 177.189 176.300 -0.231 0.000 1.144 459 D CA -0.028 53.789 54.000 -0.304 0.000 0.880 459 D CB 0.901 41.372 40.800 -0.548 0.000 1.182 459 D HN 0.422 nan 8.370 nan 0.000 0.451 460 R N 2.182 122.550 120.500 -0.219 0.000 2.100 460 R HA 0.067 4.407 4.340 0.000 0.000 0.220 460 R C 1.669 177.853 176.300 -0.193 0.000 1.091 460 R CA 0.722 56.663 56.100 -0.265 0.000 0.986 460 R CB 0.260 30.321 30.300 -0.400 0.000 0.888 460 R HN 0.401 nan 8.270 nan 0.000 0.444 461 R N 0.205 120.581 120.500 -0.208 0.000 2.323 461 R HA 0.084 4.424 4.340 0.000 0.000 0.198 461 R C 0.058 176.253 176.300 -0.174 0.000 0.988 461 R CA 0.281 56.270 56.100 -0.185 0.000 1.041 461 R CB -0.090 30.062 30.300 -0.247 0.000 0.926 461 R HN 0.002 nan 8.270 nan 0.000 0.476 462 N N -0.350 118.238 118.700 -0.187 0.000 3.570 462 N HA 0.063 4.803 4.740 0.000 0.000 0.193 462 N C -2.629 172.766 175.510 -0.191 0.000 1.465 462 N CA -1.070 51.885 53.050 -0.159 0.000 0.791 462 N CB 1.262 39.632 38.487 -0.194 0.000 1.677 462 N HN -0.250 nan 8.380 nan 0.000 0.678 463 P HA -0.021 nan 4.420 nan 0.000 0.223 463 P C 1.054 178.058 177.300 -0.492 0.000 1.144 463 P CA 0.990 63.999 63.100 -0.152 0.000 0.783 463 P CB 0.346 32.111 31.700 0.108 0.000 0.771 464 A N -1.167 121.280 122.820 -0.621 0.000 2.014 464 A HA -0.032 4.288 4.320 0.000 0.000 0.218 464 A C 1.162 178.375 177.584 -0.619 0.000 1.163 464 A CA 0.798 52.182 52.037 -1.088 0.000 0.652 464 A CB -0.921 17.765 19.000 -0.524 0.000 0.808 464 A HN 0.135 nan 8.150 nan 0.000 0.449 465 L N -0.179 120.816 121.223 -0.380 0.000 2.421 465 L HA 0.499 4.840 4.340 0.000 0.000 0.263 465 L C -0.416 176.327 176.870 -0.211 0.000 1.122 465 L CA -0.330 54.355 54.840 -0.258 0.000 0.804 465 L CB 1.171 43.047 42.059 -0.304 0.000 1.150 465 L HN 0.161 nan 8.230 nan 0.000 0.457 466 I N 1.443 121.936 120.570 -0.129 0.000 2.569 466 I HA 0.434 4.604 4.170 0.000 0.000 0.290 466 I C -0.589 175.440 176.117 -0.147 0.000 1.088 466 I CA -0.611 60.620 61.300 -0.115 0.000 1.047 466 I CB 2.236 40.204 38.000 -0.052 0.000 1.237 466 I HN 0.611 nan 8.210 nan 0.000 0.421 467 R N 3.671 124.068 120.500 -0.171 0.000 2.854 467 R HA 0.628 4.968 4.340 0.000 0.000 0.271 467 R C -1.012 175.294 176.300 0.009 0.000 0.996 467 R CA -1.032 54.938 56.100 -0.217 0.000 0.961 467 R CB 2.606 32.566 30.300 -0.566 0.000 1.182 467 R HN 0.260 nan 8.270 nan 0.000 0.479 468 V N 1.861 121.716 119.914 -0.098 0.000 2.540 468 V HA 0.272 4.392 4.120 0.000 0.000 0.297 468 V C 0.209 176.441 176.094 0.231 0.000 1.024 468 V CA 0.563 62.873 62.300 0.016 0.000 1.105 468 V CB 0.706 32.315 31.823 -0.357 0.000 0.938 468 V HN 0.908 nan 8.190 nan 0.000 0.482 469 A N 4.558 127.588 122.820 0.351 0.000 2.556 469 A HA 0.869 5.189 4.320 0.000 0.000 0.294 469 A C -0.543 177.180 177.584 0.233 0.000 1.091 469 A CA -0.563 51.623 52.037 0.249 0.000 0.704 469 A CB 2.108 21.221 19.000 0.188 0.000 1.300 469 A HN 0.655 nan 8.150 nan 0.000 0.406 470 S N -0.519 115.257 115.700 0.126 0.000 2.566 470 S HA 0.538 5.009 4.470 0.000 0.000 0.298 470 S C -0.543 174.062 174.600 0.008 0.000 1.083 470 S CA -0.527 57.760 58.200 0.146 0.000 0.978 470 S CB 1.771 65.106 63.200 0.226 0.000 1.073 470 S HN 0.752 nan 8.310 nan 0.000 0.491 471 V N 3.235 123.156 119.914 0.011 0.000 2.364 471 V HA 0.081 4.202 4.120 0.000 0.000 0.252 471 V C 1.399 177.440 176.094 -0.089 0.000 1.075 471 V CA 0.270 62.520 62.300 -0.083 0.000 1.033 471 V CB 0.103 31.916 31.823 -0.017 0.000 1.116 471 V HN 0.913 nan 8.190 nan 0.000 0.488 472 E N 3.763 123.856 120.200 -0.178 0.000 2.015 472 E HA -0.081 4.269 4.350 0.000 0.000 0.191 472 E C 0.687 177.179 176.600 -0.181 0.000 0.991 472 E CA 1.437 57.735 56.400 -0.171 0.000 0.802 472 E CB 0.215 29.773 29.700 -0.236 0.000 0.759 472 E HN 0.790 nan 8.360 nan 0.000 0.447 473 D N -1.650 118.577 120.400 -0.289 0.000 2.559 473 D HA 0.415 5.056 4.640 0.000 0.000 0.250 473 D C -1.428 174.804 176.300 -0.113 0.000 1.135 473 D CA -0.326 53.570 54.000 -0.173 0.000 0.955 473 D CB 2.039 42.747 40.800 -0.152 0.000 1.442 473 D HN -0.011 nan 8.370 nan 0.000 0.471 474 V N -1.936 118.074 119.914 0.160 0.000 3.078 474 V HA 0.822 4.942 4.120 0.000 0.000 0.311 474 V C -0.389 175.952 176.094 0.412 0.000 1.138 474 V CA -0.568 61.924 62.300 0.320 0.000 1.007 474 V CB 1.888 33.882 31.823 0.284 0.000 1.045 474 V HN 0.628 nan 8.190 nan 0.000 0.432 475 E N 0.765 121.186 120.200 0.368 0.000 2.524 475 E HA 0.400 4.751 4.350 0.000 0.000 0.219 475 E C -0.250 176.269 176.600 -0.135 0.000 0.776 475 E CA -0.522 55.933 56.400 0.092 0.000 0.944 475 E CB 1.199 30.895 29.700 -0.007 0.000 1.719 475 E HN 0.793 nan 8.360 nan 0.000 0.384 476 D N -0.353 119.883 120.400 -0.274 0.000 2.149 476 D HA -0.056 4.585 4.640 0.000 0.000 0.201 476 D C 1.014 176.843 176.300 -0.786 0.000 0.972 476 D CA 1.345 54.977 54.000 -0.613 0.000 0.835 476 D CB 0.185 40.553 40.800 -0.720 0.000 0.966 476 D HN 0.310 nan 8.370 nan 0.000 0.476 477 H N -1.424 117.613 119.070 -0.054 0.000 3.360 477 H HA 0.364 4.921 4.556 0.001 0.000 0.262 477 H C 0.421 175.893 175.328 0.239 0.000 1.149 477 H CA -0.113 55.986 56.048 0.084 0.000 1.181 477 H CB 1.368 31.127 29.762 -0.006 0.000 1.564 477 H HN -0.057 nan 8.280 nan 0.000 0.565 478 R N 0.467 121.175 120.500 0.347 0.000 2.875 478 R HA 0.608 4.948 4.340 0.000 0.000 0.251 478 R C -0.710 175.907 176.300 0.527 0.000 1.123 478 R CA -0.785 55.570 56.100 0.424 0.000 1.064 478 R CB 2.121 32.632 30.300 0.352 0.000 1.205 478 R HN -0.097 nan 8.270 nan 0.000 0.503 479 I N 1.313 122.119 120.570 0.394 0.000 2.649 479 I HA 0.192 4.362 4.170 0.000 0.000 0.289 479 I C -0.910 174.973 176.117 -0.390 0.000 1.222 479 I CA -0.600 60.664 61.300 -0.060 0.000 1.046 479 I CB 2.107 39.863 38.000 -0.408 0.000 1.272 479 I HN 0.486 nan 8.210 nan 0.000 0.425 480 K N 6.181 126.087 120.400 -0.822 0.000 2.285 480 K HA 0.471 4.791 4.320 0.000 0.000 0.286 480 K C -0.529 175.628 176.600 -0.739 0.000 1.072 480 K CA -0.630 55.035 56.287 -1.037 0.000 0.913 480 K CB 1.396 33.173 32.500 -1.206 0.000 1.067 480 K HN 0.323 nan 8.250 nan 0.000 0.479 481 I N 3.877 123.858 120.570 -0.980 0.000 2.315 481 I HA 0.090 4.260 4.170 0.000 0.000 0.291 481 I C 0.413 175.966 176.117 -0.940 0.000 1.006 481 I CA -0.262 60.444 61.300 -0.991 0.000 1.265 481 I CB 0.759 37.936 38.000 -1.371 0.000 1.387 481 I HN 0.565 nan 8.210 nan 0.000 0.475 482 H N 7.222 125.925 119.070 -0.612 0.000 2.476 482 H HA 0.334 4.890 4.556 0.000 0.000 0.328 482 H C -1.326 173.821 175.328 -0.303 0.000 1.073 482 H CA -0.648 55.142 56.048 -0.430 0.000 1.229 482 H CB 1.166 30.830 29.762 -0.163 0.000 1.432 482 H HN 0.206 nan 8.280 nan 0.000 0.477 483 F N 3.479 123.117 119.950 -0.521 0.000 2.444 483 F HA 0.077 4.604 4.527 0.001 0.000 0.360 483 F C 0.515 176.025 175.800 -0.484 0.000 1.106 483 F CA -0.542 57.237 58.000 -0.368 0.000 1.170 483 F CB 0.233 39.061 39.000 -0.287 0.000 1.113 483 F HN 0.515 nan 8.300 nan 0.000 0.521 484 D N 1.799 122.184 120.400 -0.025 0.000 2.455 484 D HA 0.354 4.994 4.640 0.000 0.000 0.241 484 D C 1.308 177.666 176.300 0.097 0.000 1.138 484 D CA 1.336 55.361 54.000 0.042 0.000 0.877 484 D CB 0.829 41.757 40.800 0.214 0.000 1.187 484 D HN 0.787 nan 8.370 nan 0.000 0.451 485 G N 0.866 109.713 108.800 0.079 0.000 2.267 485 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 485 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 485 G C 0.003 174.807 174.900 -0.160 0.000 0.998 485 G CA -0.032 45.033 45.100 -0.057 0.000 0.620 485 G HN 0.451 nan 8.290 nan 0.000 0.529 486 W N 0.907 122.197 121.300 -0.017 0.000 2.332 486 W HA 0.743 5.403 4.660 0.000 0.000 0.351 486 W C 1.025 177.598 176.519 0.089 0.000 1.195 486 W CA -0.057 57.330 57.345 0.069 0.000 1.334 486 W CB 0.887 30.432 29.460 0.141 0.000 1.206 486 W HN 0.168 nan 8.180 nan 0.000 0.637 487 S N 0.347 116.282 115.700 0.392 0.000 2.576 487 S HA -0.039 4.432 4.470 0.000 0.000 0.272 487 S C 1.001 175.679 174.600 0.129 0.000 1.352 487 S CA -0.229 58.059 58.200 0.148 0.000 1.021 487 S CB 0.302 63.484 63.200 -0.030 0.000 0.887 487 S HN 0.495 nan 8.310 nan 0.000 0.542 488 H N 2.317 121.464 119.070 0.129 0.000 2.535 488 H HA 0.094 4.650 4.556 0.000 0.000 0.273 488 H C 2.003 177.344 175.328 0.022 0.000 0.983 488 H CA 0.836 56.942 56.048 0.097 0.000 1.238 488 H CB -0.409 29.327 29.762 -0.043 0.000 1.412 488 H HN 0.763 nan 8.280 nan 0.000 0.562 489 G N -0.414 108.393 108.800 0.012 0.000 2.708 489 G HA2 -0.205 3.755 3.960 0.000 0.000 0.210 489 G HA3 -0.205 3.755 3.960 0.000 0.000 0.210 489 G C 0.724 175.606 174.900 -0.031 0.000 1.141 489 G CA 0.265 45.324 45.100 -0.069 0.000 0.788 489 G HN 0.328 nan 8.290 nan 0.000 0.531 490 Y N 0.622 121.004 120.300 0.135 0.000 2.481 490 Y HA 0.193 4.743 4.550 0.000 0.000 0.258 490 Y C 0.632 176.586 175.900 0.090 0.000 1.103 490 Y CA -1.561 56.617 58.100 0.130 0.000 1.287 490 Y CB 0.048 38.602 38.460 0.158 0.000 1.108 490 Y HN 0.059 nan 8.280 nan 0.000 0.529 491 D N 1.494 121.983 120.400 0.149 0.000 2.478 491 D HA 0.101 4.741 4.640 0.000 0.000 0.234 491 D C -0.302 175.961 176.300 -0.061 0.000 1.154 491 D CA 0.872 54.808 54.000 -0.107 0.000 0.874 491 D CB 0.314 41.059 40.800 -0.091 0.000 1.198 491 D HN 0.119 nan 8.370 nan 0.000 0.455 492 F N -1.487 118.328 119.950 -0.226 0.000 2.601 492 F HA 0.587 5.114 4.527 0.001 0.000 0.309 492 F C -1.286 174.378 175.800 -0.226 0.000 1.089 492 F CA -1.685 56.224 58.000 -0.153 0.000 0.940 492 F CB 0.594 39.528 39.000 -0.111 0.000 1.273 492 F HN 0.154 nan 8.300 nan 0.000 0.450 493 W N 4.376 125.760 121.300 0.140 0.000 2.287 493 W HA 0.657 5.317 4.660 0.000 0.000 0.313 493 W C -0.316 176.306 176.519 0.172 0.000 1.267 493 W CA -0.393 56.995 57.345 0.072 0.000 1.201 493 W CB 1.304 30.790 29.460 0.044 0.000 1.196 493 W HN 0.607 nan 8.180 nan 0.000 0.536 494 I N 2.751 123.527 120.570 0.344 0.000 2.865 494 I HA 0.237 4.407 4.170 0.000 0.000 0.302 494 I C -0.627 175.588 176.117 0.163 0.000 1.140 494 I CA -0.979 60.438 61.300 0.195 0.000 1.021 494 I CB 1.734 39.840 38.000 0.177 0.000 1.233 494 I HN 0.173 nan 8.210 nan 0.000 0.427 495 D N 4.650 125.130 120.400 0.134 0.000 2.390 495 D HA 0.170 4.810 4.640 0.000 0.000 0.249 495 D C 0.783 177.150 176.300 0.112 0.000 1.144 495 D CA 0.217 54.320 54.000 0.172 0.000 0.880 495 D CB 2.026 42.929 40.800 0.173 0.000 1.182 495 D HN 0.668 nan 8.370 nan 0.000 0.451 496 A N 3.089 125.964 122.820 0.091 0.000 2.131 496 A HA -0.198 4.122 4.320 0.000 0.000 0.220 496 A C 1.352 178.959 177.584 0.038 0.000 1.158 496 A CA 1.353 53.346 52.037 -0.073 0.000 0.665 496 A CB -0.069 18.932 19.000 0.002 0.000 0.795 496 A HN 0.586 nan 8.150 nan 0.000 0.460 497 D N -2.243 118.228 120.400 0.118 0.000 2.369 497 D HA -0.030 4.611 4.640 0.000 0.000 0.211 497 D C 0.562 176.908 176.300 0.077 0.000 1.077 497 D CA -0.374 53.693 54.000 0.112 0.000 0.842 497 D CB -0.806 40.064 40.800 0.116 0.000 0.947 497 D HN 0.470 nan 8.370 nan 0.000 0.509 498 H N 2.351 121.417 119.070 -0.007 0.000 2.928 498 H HA 0.029 4.586 4.556 0.000 0.000 0.338 498 H C -1.440 173.838 175.328 -0.082 0.000 1.047 498 H CA -0.572 55.452 56.048 -0.040 0.000 1.435 498 H CB 1.581 31.317 29.762 -0.044 0.000 1.428 498 H HN -0.056 nan 8.280 nan 0.000 0.590 499 P HA -0.064 nan 4.420 nan 0.000 0.234 499 P C 0.129 177.335 177.300 -0.157 0.000 1.167 499 P CA 0.721 63.707 63.100 -0.191 0.000 0.763 499 P CB 0.416 31.983 31.700 -0.222 0.000 0.835 500 D N 0.313 120.777 120.400 0.107 0.000 2.427 500 D HA 0.181 4.821 4.640 0.000 0.000 0.224 500 D C 0.712 176.837 176.300 -0.291 0.000 1.157 500 D CA 0.022 54.009 54.000 -0.022 0.000 0.828 500 D CB -0.061 40.840 40.800 0.168 0.000 0.974 500 D HN 0.369 nan 8.370 nan 0.000 0.498 501 I N -2.566 117.679 120.570 -0.541 0.000 2.545 501 I HA 0.513 4.683 4.170 0.000 0.000 0.292 501 I C -0.712 174.887 176.117 -0.864 0.000 1.040 501 I CA -0.719 60.300 61.300 -0.470 0.000 1.068 501 I CB 2.378 40.332 38.000 -0.077 0.000 1.251 501 I HN -0.225 nan 8.210 nan 0.000 0.424 502 H N 2.755 121.617 119.070 -0.347 0.000 2.980 502 H HA 0.509 5.065 4.556 0.000 0.000 0.367 502 H C -2.826 172.045 175.328 -0.761 0.000 1.206 502 H CA -1.897 53.685 56.048 -0.777 0.000 1.126 502 H CB 2.220 31.264 29.762 -1.197 0.000 1.838 502 H HN 0.363 nan 8.280 nan 0.000 0.552 503 P HA 0.114 nan 4.420 nan 0.000 0.274 503 P C -0.469 176.723 177.300 -0.181 0.000 1.237 503 P CA -0.382 62.366 63.100 -0.587 0.000 0.793 503 P CB 0.422 31.835 31.700 -0.479 0.000 0.977 504 A N 1.976 124.626 122.820 -0.282 0.000 2.524 504 A HA 0.424 4.744 4.320 0.000 0.000 0.250 504 A C 1.423 178.816 177.584 -0.319 0.000 1.078 504 A CA 0.973 52.652 52.037 -0.598 0.000 0.761 504 A CB -1.580 16.424 19.000 -1.659 0.000 1.012 504 A HN 0.850 nan 8.150 nan 0.000 0.500 505 G N 1.265 110.066 108.800 0.001 0.000 2.231 505 G HA2 -0.291 3.669 3.960 0.000 0.000 0.206 505 G HA3 -0.291 3.669 3.960 0.000 0.000 0.206 505 G C 0.797 175.790 174.900 0.155 0.000 0.996 505 G CA 0.694 45.861 45.100 0.112 0.000 0.645 505 G HN 1.045 nan 8.290 nan 0.000 0.498 506 W N 0.774 122.065 121.300 -0.015 0.000 2.354 506 W HA -0.017 4.643 4.660 0.000 0.000 0.315 506 W C 2.569 179.064 176.519 -0.040 0.000 1.206 506 W CA 2.675 59.982 57.345 -0.064 0.000 1.290 506 W CB -0.620 28.771 29.460 -0.116 0.000 1.152 506 W HN 0.314 nan 8.180 nan 0.000 0.489 507 C N -0.490 118.987 119.300 0.295 0.000 2.413 507 C HA -0.202 4.258 4.460 0.000 0.000 0.276 507 C C 3.112 178.129 174.990 0.045 0.000 1.248 507 C CA 1.851 60.963 59.018 0.156 0.000 1.742 507 C CB -1.539 26.369 27.740 0.279 0.000 2.017 507 C HN 0.495 nan 8.230 nan 0.000 0.481 508 S N -0.265 115.499 115.700 0.106 0.000 2.371 508 S HA -0.105 4.365 4.470 0.000 0.000 0.224 508 S C 1.797 176.386 174.600 -0.019 0.000 1.029 508 S CA 1.294 59.539 58.200 0.076 0.000 0.978 508 S CB -0.148 63.144 63.200 0.153 0.000 0.833 508 S HN 0.654 nan 8.310 nan 0.000 0.466 509 K N 0.306 120.660 120.400 -0.076 0.000 2.366 509 K HA 0.016 4.336 4.320 0.000 0.000 0.198 509 K C 1.816 178.273 176.600 -0.239 0.000 1.044 509 K CA 1.414 57.619 56.287 -0.136 0.000 0.973 509 K CB 0.001 32.420 32.500 -0.135 0.000 0.767 509 K HN 0.587 nan 8.250 nan 0.000 0.475 510 T N -4.184 110.164 114.554 -0.343 0.000 3.001 510 T HA 0.210 4.560 4.350 0.000 0.000 0.251 510 T C 1.226 175.808 174.700 -0.196 0.000 1.040 510 T CA 0.263 62.131 62.100 -0.388 0.000 0.985 510 T CB 0.810 69.232 68.868 -0.744 0.000 1.011 510 T HN 0.203 nan 8.240 nan 0.000 0.509 511 G N 1.369 110.096 108.800 -0.122 0.000 2.142 511 G HA2 -0.201 3.759 3.960 0.000 0.000 0.225 511 G HA3 -0.201 3.759 3.960 0.000 0.000 0.225 511 G C -0.241 174.646 174.900 -0.022 0.000 1.015 511 G CA -0.020 45.047 45.100 -0.055 0.000 0.716 511 G HN 0.842 nan 8.290 nan 0.000 0.508 512 H N 0.734 119.737 119.070 -0.112 0.000 2.467 512 H HA 0.497 5.053 4.556 0.001 0.000 0.326 512 H C -2.435 172.864 175.328 -0.048 0.000 1.094 512 H CA -1.580 54.423 56.048 -0.075 0.000 1.253 512 H CB 2.036 31.756 29.762 -0.069 0.000 1.439 512 H HN 0.076 nan 8.280 nan 0.000 0.479 513 P HA 0.007 nan 4.420 nan 0.000 0.268 513 P C -0.829 176.500 177.300 0.048 0.000 1.205 513 P CA -0.307 62.756 63.100 -0.063 0.000 0.771 513 P CB 0.673 32.269 31.700 -0.174 0.000 0.858 514 L N 3.263 124.472 121.223 -0.024 0.000 2.341 514 L HA 0.333 4.674 4.340 0.000 0.000 0.278 514 L C -0.574 176.132 176.870 -0.273 0.000 1.005 514 L CA -0.414 54.375 54.840 -0.085 0.000 0.818 514 L CB 1.415 43.441 42.059 -0.053 0.000 1.259 514 L HN 0.193 nan 8.230 nan 0.000 0.418 515 Q N 6.165 125.786 119.800 -0.297 0.000 2.337 515 Q HA 0.370 4.710 4.340 0.000 0.000 0.255 515 Q C -2.241 173.408 176.000 -0.585 0.000 0.997 515 Q CA -1.910 53.674 55.803 -0.365 0.000 0.925 515 Q CB 0.769 29.341 28.738 -0.276 0.000 1.212 515 Q HN 0.462 nan 8.270 nan 0.000 0.436 516 P HA 0.108 nan 4.420 nan 0.000 0.271 516 P C -2.334 174.582 177.300 -0.641 0.000 1.244 516 P CA -1.042 61.295 63.100 -1.273 0.000 0.793 516 P CB -0.276 30.593 31.700 -1.386 0.000 0.984 517 P HA -0.038 nan 4.420 nan 0.000 0.268 517 P C -1.304 175.858 177.300 -0.230 0.000 1.208 517 P CA -0.181 62.777 63.100 -0.237 0.000 0.777 517 P CB 0.271 31.884 31.700 -0.146 0.000 0.875 518 L N 0.000 121.015 121.223 -0.347 0.000 2.949 518 L HA 0.000 4.340 4.340 0.000 0.000 0.249 518 L CA 0.000 54.504 54.840 -0.560 0.000 0.813 518 L CB 0.000 41.465 42.059 -0.990 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502