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_A 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 0.000 176.485 176.519 -0.057 0.000 1.175 206 W CA 0.000 57.306 57.345 -0.065 0.000 1.226 206 W CB 0.000 29.386 29.460 -0.124 0.000 1.126 207 S N 1.559 116.768 115.700 -0.818 0.000 2.550 207 S HA 0.342 4.843 4.470 0.050 0.000 0.270 207 S C -0.348 173.498 174.600 -1.257 0.000 1.145 207 S CA -0.918 56.890 58.200 -0.653 0.000 0.852 207 S CB 1.376 64.430 63.200 -0.243 0.000 1.119 207 S HN 0.716 nan 8.310 nan 0.000 0.465 208 W N 1.140 122.118 121.300 -0.536 0.000 2.355 208 W HA -0.030 4.658 4.660 0.047 0.000 0.309 208 W C 2.053 178.474 176.519 -0.164 0.000 1.206 208 W CA 1.659 58.867 57.345 -0.229 0.000 1.284 208 W CB -0.166 29.342 29.460 0.080 0.000 1.145 208 W HN 0.835 nan 8.180 nan 0.000 0.502 209 E N -0.326 119.937 120.200 0.104 0.000 2.077 209 E HA -0.182 4.198 4.350 0.050 0.000 0.193 209 E C 2.087 178.668 176.600 -0.032 0.000 0.989 209 E CA 1.940 58.369 56.400 0.048 0.000 0.800 209 E CB -0.817 28.900 29.700 0.028 0.000 0.746 209 E HN 0.034 nan 8.360 nan 0.000 0.452 210 S N -0.327 115.293 115.700 -0.135 0.000 2.387 210 S HA -0.117 4.384 4.470 0.050 0.000 0.226 210 S C 1.724 176.237 174.600 -0.144 0.000 1.026 210 S CA 0.867 58.976 58.200 -0.152 0.000 0.972 210 S CB -0.305 62.770 63.200 -0.208 0.000 0.814 210 S HN 0.360 nan 8.310 nan 0.000 0.477 211 Y N 2.065 122.141 120.300 -0.374 0.000 2.243 211 Y HA 0.153 4.734 4.550 0.052 0.000 0.293 211 Y C 1.757 177.654 175.900 -0.006 0.000 1.124 211 Y CA 0.941 58.893 58.100 -0.247 0.000 1.159 211 Y CB -0.328 37.876 38.460 -0.426 0.000 1.008 211 Y HN 0.102 nan 8.280 nan 0.000 0.527 212 L N 0.153 121.396 121.223 0.034 0.000 2.275 212 L HA -0.146 4.225 4.340 0.050 0.000 0.215 212 L C 2.271 179.111 176.870 -0.049 0.000 1.119 212 L CA 1.661 56.519 54.840 0.031 0.000 0.790 212 L CB -0.354 41.822 42.059 0.196 0.000 0.919 212 L HN 0.294 nan 8.230 nan 0.000 0.443 213 E N 0.728 120.897 120.200 -0.053 0.000 2.076 213 E HA -0.224 4.156 4.350 0.050 0.000 0.190 213 E C 1.959 178.516 176.600 -0.072 0.000 0.979 213 E CA 0.902 57.273 56.400 -0.049 0.000 0.807 213 E CB 0.200 29.877 29.700 -0.038 0.000 0.761 213 E HN 0.532 nan 8.360 nan 0.000 0.454 214 E N -0.525 119.612 120.200 -0.105 0.000 2.481 214 E HA -0.113 4.267 4.350 0.050 0.000 0.195 214 E C 1.323 177.847 176.600 -0.127 0.000 1.047 214 E CA 0.372 56.716 56.400 -0.093 0.000 0.867 214 E CB 0.269 29.930 29.700 -0.065 0.000 0.858 214 E HN 0.176 nan 8.360 nan 0.000 0.513 215 Q N 0.167 119.848 119.800 -0.199 0.000 2.214 215 Q HA 0.120 4.490 4.340 0.050 0.000 0.229 215 Q C -0.060 175.876 176.000 -0.106 0.000 0.835 215 Q CA 0.018 55.698 55.803 -0.204 0.000 0.953 215 Q CB 1.058 29.531 28.738 -0.441 0.000 1.131 215 Q HN 0.134 nan 8.270 nan 0.000 0.501 216 K N -0.795 119.558 120.400 -0.077 0.000 3.209 216 K HA -0.180 4.170 4.320 0.050 0.000 0.289 216 K C 0.038 176.630 176.600 -0.014 0.000 1.191 216 K CA 0.975 57.242 56.287 -0.034 0.000 0.851 216 K CB -2.233 30.253 32.500 -0.023 0.000 1.242 216 K HN 0.305 nan 8.250 nan 0.000 0.480 217 A N 0.642 123.455 122.820 -0.012 0.000 2.284 217 A HA 0.890 5.240 4.320 0.050 0.000 0.317 217 A C 0.430 178.047 177.584 0.056 0.000 1.120 217 A CA -0.466 51.591 52.037 0.033 0.000 0.900 217 A CB 0.938 19.976 19.000 0.063 0.000 1.319 217 A HN 0.404 nan 8.150 nan 0.000 0.494 218 I N -2.505 118.108 120.570 0.071 0.000 3.042 218 I HA 0.786 4.986 4.170 0.050 0.000 0.310 218 I C -0.149 176.009 176.117 0.069 0.000 1.117 218 I CA -0.596 60.740 61.300 0.059 0.000 1.003 218 I CB 2.397 40.415 38.000 0.031 0.000 1.228 218 I HN 0.671 nan 8.210 nan 0.000 0.443 219 T N 1.321 115.884 114.554 0.015 0.000 2.907 219 T HA 0.728 5.108 4.350 0.050 0.000 0.284 219 T C 0.301 175.018 174.700 0.029 0.000 1.004 219 T CA -0.487 61.602 62.100 -0.018 0.000 1.063 219 T CB 1.395 70.145 68.868 -0.196 0.000 0.992 219 T HN 1.013 nan 8.240 nan 0.000 0.483 220 A N 4.294 127.177 122.820 0.106 0.000 2.566 220 A HA 0.409 4.760 4.320 0.050 0.000 0.245 220 A C -2.134 175.512 177.584 0.102 0.000 1.056 220 A CA -0.925 51.157 52.037 0.076 0.000 0.757 220 A CB -1.026 18.089 19.000 0.192 0.000 0.979 220 A HN 0.719 nan 8.150 nan 0.000 0.508 221 P HA 0.074 nan 4.420 nan 0.000 0.265 221 P C 1.131 178.500 177.300 0.116 0.000 1.193 221 P CA -0.272 62.832 63.100 0.007 0.000 0.765 221 P CB 0.584 32.248 31.700 -0.061 0.000 0.823 222 V N 2.528 122.535 119.914 0.155 0.000 2.546 222 V HA -0.269 3.882 4.120 0.050 0.000 0.254 222 V C 2.081 178.311 176.094 0.227 0.000 1.076 222 V CA 2.683 65.125 62.300 0.237 0.000 1.087 222 V CB -1.328 30.561 31.823 0.111 0.000 0.674 222 V HN 0.706 nan 8.190 nan 0.000 0.470 223 S N -0.708 115.045 115.700 0.088 0.000 2.481 223 S HA 0.030 4.531 4.470 0.050 0.000 0.231 223 S C 1.715 176.290 174.600 -0.042 0.000 0.996 223 S CA 0.754 58.977 58.200 0.037 0.000 0.942 223 S CB -0.367 62.836 63.200 0.005 0.000 0.768 223 S HN 0.566 nan 8.310 nan 0.000 0.520 224 L N -0.415 120.687 121.223 -0.200 0.000 2.478 224 L HA 0.264 4.634 4.340 0.050 0.000 0.223 224 L C 0.102 176.709 176.870 -0.439 0.000 1.140 224 L CA 0.368 54.865 54.840 -0.571 0.000 0.842 224 L CB -0.312 40.925 42.059 -1.370 0.000 0.953 224 L HN 0.275 nan 8.230 nan 0.000 0.452 225 F N -0.443 119.498 119.950 -0.014 0.000 2.403 225 F HA 0.283 4.842 4.527 0.053 0.000 0.326 225 F C 0.836 176.699 175.800 0.105 0.000 1.081 225 F CA -0.884 57.191 58.000 0.125 0.000 1.041 225 F CB 0.606 39.674 39.000 0.113 0.000 1.234 225 F HN -0.134 nan 8.300 nan 0.000 0.503 226 Q N 1.245 121.237 119.800 0.319 0.000 2.394 226 Q HA 0.033 4.404 4.340 0.050 0.000 0.248 226 Q C 0.519 176.643 176.000 0.206 0.000 0.992 226 Q CA -0.018 55.913 55.803 0.212 0.000 0.888 226 Q CB 0.628 29.466 28.738 0.168 0.000 1.257 226 Q HN 0.600 nan 8.270 nan 0.000 0.462 227 D N 0.803 121.300 120.400 0.162 0.000 2.123 227 D HA -0.165 4.505 4.640 0.050 0.000 0.196 227 D C 1.761 178.157 176.300 0.160 0.000 0.992 227 D CA 1.997 56.087 54.000 0.151 0.000 0.833 227 D CB -0.103 40.773 40.800 0.126 0.000 0.954 227 D HN 0.642 nan 8.370 nan 0.000 0.455 228 S N 0.358 116.148 115.700 0.150 0.000 2.400 228 S HA -0.237 4.264 4.470 0.050 0.000 0.232 228 S C 1.821 176.547 174.600 0.209 0.000 1.025 228 S CA 1.040 59.338 58.200 0.164 0.000 0.993 228 S CB -0.484 62.786 63.200 0.117 0.000 0.808 228 S HN 0.377 nan 8.310 nan 0.000 0.478 229 Q N 0.793 120.692 119.800 0.166 0.000 2.269 229 Q HA 0.335 4.705 4.340 0.050 0.000 0.201 229 Q C 2.268 178.339 176.000 0.118 0.000 0.946 229 Q CA 0.985 56.848 55.803 0.100 0.000 0.877 229 Q CB -0.232 28.533 28.738 0.045 0.000 0.963 229 Q HN 0.746 nan 8.270 nan 0.000 0.472 230 A N 0.624 123.542 122.820 0.164 0.000 2.169 230 A HA 0.128 4.478 4.320 0.050 0.000 0.210 230 A C 0.873 178.611 177.584 0.257 0.000 1.168 230 A CA -0.251 51.878 52.037 0.153 0.000 0.813 230 A CB 0.326 19.400 19.000 0.124 0.000 0.861 230 A HN 0.190 nan 8.150 nan 0.000 0.481 231 V N 2.274 122.330 119.914 0.236 0.000 2.485 231 V HA 0.300 4.451 4.120 0.050 0.000 0.287 231 V C 1.149 177.220 176.094 -0.038 0.000 1.022 231 V CA 1.474 63.827 62.300 0.089 0.000 1.067 231 V CB 0.954 32.785 31.823 0.013 0.000 0.967 231 V HN 0.602 nan 8.190 nan 0.000 0.479 232 T N 2.107 116.557 114.554 -0.173 0.000 3.058 232 T HA 0.146 4.527 4.350 0.050 0.000 0.278 232 T C 1.082 175.569 174.700 -0.355 0.000 0.974 232 T CA 0.619 62.492 62.100 -0.377 0.000 0.893 232 T CB -0.361 68.324 68.868 -0.305 0.000 1.138 232 T HN 0.906 nan 8.240 nan 0.000 0.529 233 H N 0.505 119.428 119.070 -0.245 0.000 2.529 233 H HA 0.379 4.966 4.556 0.053 0.000 0.277 233 H C -0.474 174.739 175.328 -0.192 0.000 1.004 233 H CA -0.486 55.450 56.048 -0.186 0.000 1.167 233 H CB -0.222 29.477 29.762 -0.105 0.000 1.445 233 H HN 0.350 nan 8.280 nan 0.000 0.554 234 N N 1.981 120.350 118.700 -0.553 0.000 2.456 234 N HA 0.105 4.876 4.740 0.050 0.000 0.288 234 N C -0.624 174.734 175.510 -0.252 0.000 1.059 234 N CA -0.782 52.046 53.050 -0.369 0.000 0.946 234 N CB 1.217 39.483 38.487 -0.368 0.000 1.150 234 N HN 0.034 nan 8.380 nan 0.000 0.479 235 K N 1.686 122.053 120.400 -0.055 0.000 2.322 235 K HA 0.099 4.449 4.320 0.050 0.000 0.283 235 K C -0.295 176.390 176.600 0.142 0.000 1.042 235 K CA -0.288 56.009 56.287 0.017 0.000 0.958 235 K CB 0.263 32.771 32.500 0.014 0.000 0.984 235 K HN 0.477 nan 8.250 nan 0.000 0.473 236 N N 1.580 120.404 118.700 0.208 0.000 2.406 236 N HA 0.019 4.790 4.740 0.050 0.000 0.265 236 N C 0.660 176.226 175.510 0.092 0.000 1.203 236 N CA 0.187 53.368 53.050 0.219 0.000 0.945 236 N CB 0.497 39.111 38.487 0.210 0.000 1.165 236 N HN 0.681 nan 8.380 nan 0.000 0.485 237 G N 2.682 111.481 108.800 -0.001 0.000 3.088 237 G HA2 0.039 4.029 3.960 0.050 0.000 0.217 237 G HA3 0.039 4.029 3.960 0.050 0.000 0.217 237 G C 0.161 174.940 174.900 -0.202 0.000 1.159 237 G CA -0.269 44.764 45.100 -0.111 0.000 0.760 237 G HN 0.453 nan 8.290 nan 0.000 0.550 238 F N 1.607 121.486 119.950 -0.118 0.000 2.443 238 F HA 0.416 4.906 4.527 -0.062 0.000 0.353 238 F C 0.677 176.425 175.800 -0.088 0.000 1.101 238 F CA -0.086 57.831 58.000 -0.137 0.000 1.226 238 F CB 1.154 40.043 39.000 -0.186 0.000 1.140 238 F HN -0.243 nan 8.300 nan 0.000 0.557 239 K N 3.439 123.899 120.400 0.100 0.000 2.295 239 K HA 0.498 4.849 4.320 0.050 0.000 0.239 239 K C -0.580 176.045 176.600 0.041 0.000 0.991 239 K CA -0.942 55.373 56.287 0.047 0.000 0.845 239 K CB 1.705 34.214 32.500 0.014 0.000 1.197 239 K HN 0.499 nan 8.250 nan 0.000 0.441 240 L N 0.802 122.031 121.223 0.009 0.000 2.514 240 L HA 0.049 4.420 4.340 0.050 0.000 0.280 240 L C 1.446 178.317 176.870 0.001 0.000 1.223 240 L CA 1.097 55.930 54.840 -0.012 0.000 0.864 240 L CB -0.202 41.843 42.059 -0.023 0.000 1.118 240 L HN 1.035 nan 8.230 nan 0.000 0.494 241 G N 2.419 111.218 108.800 -0.002 0.000 2.199 241 G HA2 -0.296 3.694 3.960 0.050 0.000 0.254 241 G HA3 -0.296 3.694 3.960 0.050 0.000 0.254 241 G C 0.345 175.275 174.900 0.050 0.000 0.982 241 G CA -0.125 44.985 45.100 0.017 0.000 0.632 241 G HN 0.487 nan 8.290 nan 0.000 0.529 242 M N 0.801 120.438 119.600 0.061 0.000 2.249 242 M HA 0.286 4.796 4.480 0.050 0.000 0.340 242 M C 0.573 176.950 176.300 0.128 0.000 1.166 242 M CA 0.818 56.175 55.300 0.095 0.000 1.115 242 M CB 0.486 33.164 32.600 0.130 0.000 1.606 242 M HN 0.069 nan 8.290 nan 0.000 0.448 243 K N 4.386 124.879 120.400 0.154 0.000 2.206 243 K HA 0.699 5.049 4.320 0.050 0.000 0.264 243 K C -0.952 175.747 176.600 0.165 0.000 0.967 243 K CA -0.589 55.840 56.287 0.237 0.000 0.844 243 K CB 1.451 34.227 32.500 0.459 0.000 1.099 243 K HN 0.555 nan 8.250 nan 0.000 0.441 244 L N -1.295 120.053 121.223 0.209 0.000 2.194 244 L HA 0.633 5.003 4.340 0.050 0.000 0.248 244 L C -0.698 176.295 176.870 0.205 0.000 1.071 244 L CA -1.223 53.710 54.840 0.156 0.000 0.901 244 L CB 1.310 43.540 42.059 0.286 0.000 1.497 244 L HN 0.402 nan 8.230 nan 0.000 0.442 245 E N -0.935 119.338 120.200 0.122 0.000 2.221 245 E HA 0.792 5.172 4.350 0.050 0.000 0.268 245 E C -0.681 175.966 176.600 0.079 0.000 0.933 245 E CA -0.803 55.699 56.400 0.169 0.000 0.809 245 E CB 2.166 32.021 29.700 0.259 0.000 1.190 245 E HN 0.934 nan 8.360 nan 0.000 0.406 246 G N 0.774 109.666 108.800 0.154 0.000 2.576 246 G HA2 0.392 4.382 3.960 0.050 0.000 0.290 246 G HA3 0.392 4.382 3.960 0.050 0.000 0.290 246 G C -1.135 173.844 174.900 0.133 0.000 1.442 246 G CA -0.953 44.190 45.100 0.071 0.000 0.792 246 G HN 0.421 nan 8.290 nan 0.000 0.491 247 I N 0.846 121.386 120.570 -0.049 0.000 2.474 247 I HA 0.208 4.409 4.170 0.050 0.000 0.287 247 I C -0.144 175.924 176.117 -0.082 0.000 1.048 247 I CA -0.681 60.529 61.300 -0.150 0.000 1.383 247 I CB 1.259 39.106 38.000 -0.256 0.000 1.412 247 I HN 0.324 nan 8.210 nan 0.000 0.531 248 D N 8.316 128.761 120.400 0.074 0.000 2.401 248 D HA 0.069 4.739 4.640 0.050 0.000 0.254 248 D C -1.705 174.470 176.300 -0.209 0.000 1.192 248 D CA -1.751 52.221 54.000 -0.046 0.000 0.885 248 D CB 1.582 42.374 40.800 -0.012 0.000 1.147 248 D HN 0.264 nan 8.370 nan 0.000 0.478 249 P HA -0.093 nan 4.420 nan 0.000 0.222 249 P C 1.036 178.170 177.300 -0.277 0.000 1.147 249 P CA 0.784 63.660 63.100 -0.373 0.000 0.790 249 P CB 0.333 31.709 31.700 -0.540 0.000 0.780 250 Q N -1.406 118.179 119.800 -0.357 0.000 2.435 250 Q HA -0.030 4.341 4.340 0.050 0.000 0.207 250 Q C 0.027 175.613 176.000 -0.691 0.000 0.956 250 Q CA 0.968 56.468 55.803 -0.504 0.000 0.917 250 Q CB -0.246 28.125 28.738 -0.611 0.000 0.997 250 Q HN 0.550 nan 8.270 nan 0.000 0.497 251 H N -1.213 117.801 119.070 -0.092 0.000 2.895 251 H HA 0.169 4.755 4.556 0.050 0.000 0.282 251 H C -2.050 173.288 175.328 0.017 0.000 1.338 251 H CA -1.425 54.610 56.048 -0.022 0.000 1.595 251 H CB 1.322 31.086 29.762 0.004 0.000 1.771 251 H HN -0.077 nan 8.280 nan 0.000 0.573 252 P HA -0.129 nan 4.420 nan 0.000 0.236 252 P C 1.142 178.606 177.300 0.273 0.000 1.172 252 P CA 0.970 64.208 63.100 0.230 0.000 0.759 252 P CB 0.311 32.191 31.700 0.300 0.000 0.843 253 S N -3.507 112.273 115.700 0.133 0.000 2.539 253 S HA 0.212 4.713 4.470 0.050 0.000 0.221 253 S C 0.768 175.387 174.600 0.032 0.000 0.987 253 S CA -0.241 58.017 58.200 0.096 0.000 0.929 253 S CB -0.322 62.916 63.200 0.062 0.000 0.832 253 S HN -0.125 nan 8.310 nan 0.000 0.492 254 M N 1.967 121.565 119.600 -0.004 0.000 2.318 254 M HA 0.441 4.951 4.480 0.050 0.000 0.347 254 M C -1.541 174.697 176.300 -0.104 0.000 1.175 254 M CA -0.255 55.061 55.300 0.027 0.000 1.075 254 M CB 0.889 33.626 32.600 0.229 0.000 1.614 254 M HN 0.174 nan 8.290 nan 0.000 0.456 255 Y N 1.827 122.184 120.300 0.096 0.000 2.350 255 Y HA 0.566 5.144 4.550 0.047 0.000 0.338 255 Y C -0.708 175.133 175.900 -0.099 0.000 0.961 255 Y CA -0.353 57.827 58.100 0.133 0.000 1.100 255 Y CB 1.478 40.054 38.460 0.194 0.000 1.179 255 Y HN 0.493 nan 8.280 nan 0.000 0.454 256 F N 2.279 122.297 119.950 0.113 0.000 2.594 256 F HA 0.608 5.164 4.527 0.048 0.000 0.335 256 F C -0.194 175.553 175.800 -0.088 0.000 1.058 256 F CA -1.220 56.779 58.000 -0.001 0.000 0.981 256 F CB 1.315 40.402 39.000 0.145 0.000 1.289 256 F HN 0.163 nan 8.300 nan 0.000 0.490 257 I N 3.173 123.735 120.570 -0.013 0.000 2.352 257 I HA 0.259 4.460 4.170 0.050 0.000 0.290 257 I C -0.750 175.387 176.117 0.033 0.000 1.036 257 I CA -0.033 61.232 61.300 -0.058 0.000 1.336 257 I CB 0.383 38.135 38.000 -0.413 0.000 1.407 257 I HN 0.202 nan 8.210 nan 0.000 0.497 258 L N 5.758 127.012 121.223 0.052 0.000 2.333 258 L HA 0.624 4.995 4.340 0.050 0.000 0.269 258 L C -0.275 176.615 176.870 0.033 0.000 1.010 258 L CA -0.578 54.210 54.840 -0.086 0.000 0.818 258 L CB 2.239 44.147 42.059 -0.251 0.000 1.306 258 L HN 0.461 nan 8.230 nan 0.000 0.430 259 T N 0.819 115.373 114.554 0.001 0.000 2.841 259 T HA 0.316 4.696 4.350 0.050 0.000 0.285 259 T C -0.272 174.392 174.700 -0.060 0.000 0.991 259 T CA -0.476 61.655 62.100 0.052 0.000 0.966 259 T CB 1.869 70.823 68.868 0.143 0.000 0.962 259 T HN 0.199 nan 8.240 nan 0.000 0.438 260 V N 3.158 123.024 119.914 -0.080 0.000 2.475 260 V HA 0.209 4.360 4.120 0.050 0.000 0.292 260 V C 1.214 177.223 176.094 -0.143 0.000 1.003 260 V CA 0.451 62.655 62.300 -0.160 0.000 1.120 260 V CB 0.002 31.770 31.823 -0.091 0.000 0.937 260 V HN 1.144 nan 8.190 nan 0.000 0.476 261 A N 4.238 126.925 122.820 -0.222 0.000 2.324 261 A HA 0.403 4.753 4.320 0.050 0.000 0.220 261 A C 0.656 178.111 177.584 -0.214 0.000 1.209 261 A CA 0.164 52.082 52.037 -0.199 0.000 0.918 261 A CB 0.313 19.186 19.000 -0.211 0.000 0.959 261 A HN 0.804 nan 8.150 nan 0.000 0.507 262 E N -0.519 119.515 120.200 -0.276 0.000 2.451 262 E HA 0.440 4.820 4.350 0.050 0.000 0.295 262 E C -2.147 174.333 176.600 -0.200 0.000 0.966 262 E CA -0.371 55.900 56.400 -0.215 0.000 0.808 262 E CB 1.895 31.457 29.700 -0.230 0.000 1.242 262 E HN -0.025 nan 8.360 nan 0.000 0.412 263 V N 2.851 122.736 119.914 -0.048 0.000 2.555 263 V HA 0.543 4.693 4.120 0.050 0.000 0.302 263 V C -0.571 175.599 176.094 0.126 0.000 1.038 263 V CA -0.728 61.590 62.300 0.032 0.000 0.887 263 V CB 1.512 33.350 31.823 0.024 0.000 0.991 263 V HN 0.806 nan 8.190 nan 0.000 0.434 264 C N 4.975 124.411 119.300 0.227 0.000 2.919 264 C HA 0.711 5.201 4.460 0.050 0.000 0.337 264 C C 0.874 175.987 174.990 0.205 0.000 1.039 264 C CA 0.446 59.565 59.018 0.169 0.000 1.373 264 C CB -0.713 27.116 27.740 0.149 0.000 1.843 264 C HN 1.631 nan 8.230 nan 0.000 0.493 265 G N 4.478 113.342 108.800 0.106 0.000 2.536 265 G HA2 -0.335 3.655 3.960 0.050 0.000 0.280 265 G HA3 -0.335 3.655 3.960 0.050 0.000 0.280 265 G C 0.043 175.024 174.900 0.136 0.000 1.152 265 G CA 0.878 46.031 45.100 0.088 0.000 0.970 265 G HN 1.255 nan 8.290 nan 0.000 0.549 266 Y N 4.262 124.503 120.300 -0.099 0.000 2.645 266 Y HA 0.562 5.137 4.550 0.042 0.000 0.307 266 Y C 1.273 177.228 175.900 0.092 0.000 1.151 266 Y CA 0.000 58.063 58.100 -0.063 0.000 1.291 266 Y CB -0.285 38.051 38.460 -0.207 0.000 1.135 266 Y HN 0.429 nan 8.280 nan 0.000 0.523 267 R N 0.608 121.197 120.500 0.147 0.000 2.837 267 R HA 0.734 5.104 4.340 0.050 0.000 0.271 267 R C -1.565 174.831 176.300 0.160 0.000 0.993 267 R CA -1.141 55.062 56.100 0.173 0.000 0.931 267 R CB 2.253 32.775 30.300 0.370 0.000 1.206 267 R HN 0.170 nan 8.270 nan 0.000 0.474 268 L N -1.738 119.496 121.223 0.018 0.000 2.422 268 L HA 0.692 5.062 4.340 0.050 0.000 0.264 268 L C -0.654 175.907 176.870 -0.515 0.000 0.984 268 L CA -1.147 53.559 54.840 -0.223 0.000 0.819 268 L CB 2.231 44.056 42.059 -0.391 0.000 1.330 268 L HN 0.479 nan 8.230 nan 0.000 0.410 269 R N 2.467 122.404 120.500 -0.939 0.000 2.297 269 R HA 0.741 5.112 4.340 0.050 0.000 0.308 269 R C -1.456 174.348 176.300 -0.826 0.000 1.029 269 R CA -0.453 54.880 56.100 -1.278 0.000 0.929 269 R CB 1.032 30.317 30.300 -1.691 0.000 1.046 269 R HN 0.786 nan 8.270 nan 0.000 0.461 270 L N 3.639 124.305 121.223 -0.928 0.000 2.329 270 L HA 0.392 4.762 4.340 0.050 0.000 0.279 270 L C -0.445 176.060 176.870 -0.607 0.000 1.014 270 L CA -1.062 53.299 54.840 -0.798 0.000 0.814 270 L CB 1.681 43.107 42.059 -1.054 0.000 1.257 270 L HN 0.679 nan 8.230 nan 0.000 0.424 271 H N 1.840 120.656 119.070 -0.423 0.000 2.479 271 H HA 0.406 4.990 4.556 0.046 0.000 0.335 271 H C -1.235 173.988 175.328 -0.174 0.000 1.142 271 H CA -0.424 55.500 56.048 -0.208 0.000 1.234 271 H CB 1.173 30.879 29.762 -0.093 0.000 1.503 271 H HN 0.272 nan 8.280 nan 0.000 0.510 272 F N 3.242 122.782 119.950 -0.684 0.000 2.377 272 F HA 0.124 4.688 4.527 0.061 0.000 0.360 272 F C 0.123 175.718 175.800 -0.342 0.000 1.147 272 F CA -0.597 57.163 58.000 -0.400 0.000 1.170 272 F CB -0.041 38.759 39.000 -0.333 0.000 1.339 272 F HN 0.575 nan 8.300 nan 0.000 0.552 273 D N 2.390 122.827 120.400 0.062 0.000 2.581 273 D HA 0.250 4.920 4.640 0.050 0.000 0.238 273 D C 1.197 177.670 176.300 0.289 0.000 1.145 273 D CA 1.771 55.907 54.000 0.227 0.000 0.866 273 D CB 0.591 41.539 40.800 0.247 0.000 1.151 273 D HN 0.832 nan 8.370 nan 0.000 0.500 274 G N 1.197 110.159 108.800 0.271 0.000 2.234 274 G HA2 -0.284 3.706 3.960 0.050 0.000 0.235 274 G HA3 -0.284 3.706 3.960 0.050 0.000 0.235 274 G C 0.130 175.018 174.900 -0.020 0.000 0.997 274 G CA -0.033 45.145 45.100 0.130 0.000 0.623 274 G HN 0.485 nan 8.290 nan 0.000 0.514 275 Y N 0.589 120.965 120.300 0.126 0.000 2.654 275 Y HA 0.749 5.328 4.550 0.049 0.000 0.328 275 Y C 1.221 177.235 175.900 0.191 0.000 1.174 275 Y CA -0.091 58.094 58.100 0.142 0.000 1.293 275 Y CB 0.937 39.458 38.460 0.102 0.000 1.464 275 Y HN 0.146 nan 8.280 nan 0.000 0.559 276 S N 0.638 116.570 115.700 0.386 0.000 2.593 276 S HA -0.002 4.498 4.470 0.050 0.000 0.269 276 S C 0.870 175.592 174.600 0.202 0.000 1.334 276 S CA -0.618 57.676 58.200 0.156 0.000 1.015 276 S CB 0.348 63.476 63.200 -0.120 0.000 0.912 276 S HN 0.697 nan 8.310 nan 0.000 0.541 277 E N 1.128 121.436 120.200 0.180 0.000 2.502 277 E HA -0.038 4.343 4.350 0.050 0.000 0.194 277 E C 1.728 178.357 176.600 0.049 0.000 1.062 277 E CA 0.455 56.975 56.400 0.199 0.000 0.867 277 E CB -1.058 28.679 29.700 0.061 0.000 0.888 277 E HN 0.676 nan 8.360 nan 0.000 0.510 278 C N -0.264 118.964 119.300 -0.120 0.000 2.563 278 C HA 0.218 4.708 4.460 0.050 0.000 0.268 278 C C 1.917 176.833 174.990 -0.123 0.000 1.365 278 C CA -0.249 58.674 59.018 -0.158 0.000 1.754 278 C CB -1.096 26.505 27.740 -0.231 0.000 1.932 278 C HN 0.262 nan 8.230 nan 0.000 0.536 279 H N 0.918 120.038 119.070 0.083 0.000 2.547 279 H HA 0.185 4.770 4.556 0.049 0.000 0.266 279 H C -0.213 175.286 175.328 0.286 0.000 0.988 279 H CA 0.459 56.545 56.048 0.064 0.000 1.147 279 H CB -0.479 29.177 29.762 -0.176 0.000 1.365 279 H HN 0.529 nan 8.280 nan 0.000 0.589 280 D N 1.432 122.008 120.400 0.294 0.000 2.449 280 D HA 0.130 4.800 4.640 0.050 0.000 0.236 280 D C 0.479 176.887 176.300 0.181 0.000 1.149 280 D CA 0.489 54.584 54.000 0.157 0.000 0.878 280 D CB 0.455 41.253 40.800 -0.002 0.000 1.198 280 D HN 0.214 nan 8.370 nan 0.000 0.446 281 F N -1.669 118.216 119.950 -0.108 0.000 2.662 281 F HA 0.679 5.245 4.527 0.064 0.000 0.312 281 F C -1.662 174.021 175.800 -0.194 0.000 1.113 281 F CA -1.507 56.460 58.000 -0.056 0.000 0.951 281 F CB 0.891 39.889 39.000 -0.003 0.000 1.344 281 F HN 0.131 nan 8.300 nan 0.000 0.462 282 W N 2.482 123.824 121.300 0.070 0.000 2.520 282 W HA 0.707 5.397 4.660 0.049 0.000 0.323 282 W C -0.630 175.910 176.519 0.035 0.000 1.062 282 W CA -0.775 56.545 57.345 -0.040 0.000 1.215 282 W CB 1.815 31.275 29.460 0.001 0.000 1.340 282 W HN 0.580 nan 8.180 nan 0.000 0.516 283 V N -0.069 119.910 119.914 0.109 0.000 3.155 283 V HA 0.592 4.743 4.120 0.050 0.000 0.313 283 V C -0.398 175.692 176.094 -0.006 0.000 1.162 283 V CA -1.544 60.783 62.300 0.045 0.000 1.048 283 V CB 1.497 33.283 31.823 -0.061 0.000 1.092 283 V HN 0.606 nan 8.190 nan 0.000 0.447 284 N N 0.017 118.680 118.700 -0.060 0.000 2.458 284 N HA 0.630 5.400 4.740 0.050 0.000 0.271 284 N C 1.121 176.415 175.510 -0.361 0.000 1.210 284 N CA -0.158 52.805 53.050 -0.144 0.000 0.978 284 N CB 1.574 40.038 38.487 -0.039 0.000 1.206 284 N HN 0.957 nan 8.380 nan 0.000 0.536 285 A N 0.850 123.257 122.820 -0.689 0.000 2.015 285 A HA -0.145 4.205 4.320 0.050 0.000 0.219 285 A C 1.127 178.490 177.584 -0.369 0.000 1.163 285 A CA 1.210 52.897 52.037 -0.583 0.000 0.646 285 A CB -0.543 18.038 19.000 -0.698 0.000 0.806 285 A HN 0.808 nan 8.150 nan 0.000 0.448 286 N N 0.051 118.520 118.700 -0.386 0.000 2.378 286 N HA 0.067 4.837 4.740 0.050 0.000 0.243 286 N C -0.074 175.395 175.510 -0.068 0.000 1.137 286 N CA 0.471 53.483 53.050 -0.063 0.000 0.862 286 N CB -0.461 38.126 38.487 0.166 0.000 1.116 286 N HN 0.136 nan 8.380 nan 0.000 0.499 287 S N 1.306 116.921 115.700 -0.143 0.000 2.548 287 S HA 0.264 4.764 4.470 0.050 0.000 0.277 287 S C -1.590 172.919 174.600 -0.152 0.000 1.315 287 S CA -1.020 57.092 58.200 -0.147 0.000 1.050 287 S CB 0.914 64.002 63.200 -0.187 0.000 0.918 287 S HN 0.253 nan 8.310 nan 0.000 0.497 288 P HA 0.255 nan 4.420 nan 0.000 0.267 288 P C -0.236 176.836 177.300 -0.381 0.000 1.289 288 P CA 0.128 63.109 63.100 -0.198 0.000 0.866 288 P CB 0.208 31.826 31.700 -0.137 0.000 1.309 289 D N 0.584 120.731 120.400 -0.422 0.000 2.368 289 D HA 0.164 4.834 4.640 0.050 0.000 0.218 289 D C 0.975 176.924 176.300 -0.586 0.000 1.112 289 D CA 0.173 53.856 54.000 -0.529 0.000 0.834 289 D CB 0.912 41.469 40.800 -0.405 0.000 0.953 289 D HN 0.378 nan 8.370 nan 0.000 0.505 290 I N -2.310 117.864 120.570 -0.660 0.000 2.740 290 I HA 0.503 4.703 4.170 0.050 0.000 0.303 290 I C -0.677 174.940 176.117 -0.834 0.000 1.044 290 I CA -0.771 60.195 61.300 -0.557 0.000 1.064 290 I CB 2.523 40.439 38.000 -0.141 0.000 1.249 290 I HN -0.244 nan 8.210 nan 0.000 0.433 291 H N 1.165 119.997 119.070 -0.396 0.000 2.980 291 H HA 0.498 5.086 4.556 0.054 0.000 0.367 291 H C -2.820 171.781 175.328 -1.211 0.000 1.206 291 H CA -1.926 53.560 56.048 -0.937 0.000 1.126 291 H CB 2.030 30.860 29.762 -1.552 0.000 1.838 291 H HN 0.365 nan 8.280 nan 0.000 0.552 292 P HA 0.151 nan 4.420 nan 0.000 0.275 292 P C -0.415 176.669 177.300 -0.359 0.000 1.228 292 P CA -0.396 62.123 63.100 -0.968 0.000 0.786 292 P CB 0.423 31.766 31.700 -0.595 0.000 0.927 293 A N 2.465 125.030 122.820 -0.424 0.000 2.567 293 A HA 0.385 4.735 4.320 0.050 0.000 0.240 293 A C 1.436 178.818 177.584 -0.336 0.000 1.053 293 A CA 0.950 52.599 52.037 -0.648 0.000 0.755 293 A CB -1.605 16.469 19.000 -1.543 0.000 0.978 293 A HN 0.901 nan 8.150 nan 0.000 0.507 294 G N 0.897 109.764 108.800 0.111 0.000 2.141 294 G HA2 -0.297 3.693 3.960 0.050 0.000 0.231 294 G HA3 -0.297 3.693 3.960 0.050 0.000 0.231 294 G C 0.520 175.614 174.900 0.323 0.000 0.984 294 G CA 0.852 46.161 45.100 0.348 0.000 0.660 294 G HN 1.385 nan 8.290 nan 0.000 0.525 295 W N 0.941 122.356 121.300 0.192 0.000 2.525 295 W HA 0.231 4.926 4.660 0.059 0.000 0.288 295 W C 2.328 178.897 176.519 0.084 0.000 1.200 295 W CA 1.784 59.155 57.345 0.043 0.000 1.349 295 W CB -0.359 29.061 29.460 -0.068 0.000 1.102 295 W HN 0.441 nan 8.180 nan 0.000 0.558 296 F N 2.021 122.071 119.950 0.168 0.000 2.250 296 F HA -0.196 4.361 4.527 0.051 0.000 0.301 296 F C 1.921 177.623 175.800 -0.164 0.000 1.077 296 F CA 1.855 59.817 58.000 -0.063 0.000 1.348 296 F CB -0.937 38.144 39.000 0.133 0.000 1.040 296 F HN 0.198 nan 8.300 nan 0.000 0.509 297 E N 1.368 120.986 120.200 -0.970 0.000 2.166 297 E HA -0.051 4.329 4.350 0.050 0.000 0.192 297 E C 1.648 177.965 176.600 -0.471 0.000 0.967 297 E CA 0.393 56.256 56.400 -0.895 0.000 0.840 297 E CB -0.459 28.730 29.700 -0.852 0.000 0.795 297 E HN 0.459 nan 8.360 nan 0.000 0.470 298 K N 0.799 120.973 120.400 -0.375 0.000 2.504 298 K HA 0.013 4.363 4.320 0.050 0.000 0.195 298 K C 1.208 177.598 176.600 -0.349 0.000 1.036 298 K CA 1.442 57.560 56.287 -0.281 0.000 0.984 298 K CB 0.258 32.648 32.500 -0.185 0.000 0.788 298 K HN 0.319 nan 8.250 nan 0.000 0.488 299 T N -4.608 109.640 114.554 -0.510 0.000 3.016 299 T HA 0.223 4.603 4.350 0.050 0.000 0.271 299 T C 1.006 175.354 174.700 -0.586 0.000 0.968 299 T CA 0.075 61.845 62.100 -0.551 0.000 0.891 299 T CB 0.997 69.361 68.868 -0.840 0.000 1.149 299 T HN 0.161 nan 8.240 nan 0.000 0.524 300 G N 2.132 110.617 108.800 -0.524 0.000 2.248 300 G HA2 -0.155 3.835 3.960 0.050 0.000 0.252 300 G HA3 -0.155 3.835 3.960 0.050 0.000 0.252 300 G C -0.383 174.185 174.900 -0.554 0.000 1.085 300 G CA -0.309 44.517 45.100 -0.457 0.000 0.845 300 G HN 0.737 nan 8.290 nan 0.000 0.494 301 H N -0.182 118.722 119.070 -0.276 0.000 2.573 301 H HA 0.454 5.041 4.556 0.053 0.000 0.351 301 H C 0.260 175.624 175.328 0.060 0.000 1.163 301 H CA -0.409 55.560 56.048 -0.131 0.000 1.205 301 H CB 1.508 31.052 29.762 -0.363 0.000 1.605 301 H HN 0.255 nan 8.280 nan 0.000 0.525 302 K N 1.701 122.273 120.400 0.287 0.000 2.156 302 K HA 0.305 4.656 4.320 0.050 0.000 0.271 302 K C -0.490 176.280 176.600 0.284 0.000 0.995 302 K CA -0.785 55.662 56.287 0.266 0.000 0.890 302 K CB 1.716 34.307 32.500 0.151 0.000 1.073 302 K HN 0.137 nan 8.250 nan 0.000 0.454 303 L N 2.564 123.908 121.223 0.201 0.000 2.309 303 L HA 0.164 4.535 4.340 0.050 0.000 0.282 303 L C -0.720 175.981 176.870 -0.282 0.000 1.036 303 L CA -0.219 54.516 54.840 -0.176 0.000 0.806 303 L CB 1.405 43.004 42.059 -0.767 0.000 1.220 303 L HN 0.445 nan 8.230 nan 0.000 0.429 304 Q N 5.787 125.298 119.800 -0.482 0.000 2.322 304 Q HA 0.393 4.764 4.340 0.050 0.000 0.256 304 Q C -2.264 173.455 176.000 -0.468 0.000 0.960 304 Q CA -2.003 53.486 55.803 -0.524 0.000 0.934 304 Q CB 0.757 28.914 28.738 -0.968 0.000 1.200 304 Q HN 0.464 nan 8.270 nan 0.000 0.435 305 P HA 0.120 nan 4.420 nan 0.000 0.271 305 P C -2.415 174.735 177.300 -0.250 0.000 1.233 305 P CA -1.180 61.647 63.100 -0.454 0.000 0.789 305 P CB -0.371 31.233 31.700 -0.160 0.000 0.951 306 P HA 0.058 nan 4.420 nan 0.000 0.267 306 P C -0.287 177.072 177.300 0.097 0.000 1.209 306 P CA -0.005 63.057 63.100 -0.064 0.000 0.763 306 P CB 0.129 31.701 31.700 -0.214 0.000 0.816 307 K N 2.971 123.373 120.400 0.005 0.000 2.464 307 K HA -0.064 4.287 4.320 0.050 0.000 0.265 307 K C 1.301 177.893 176.600 -0.014 0.000 1.055 307 K CA 1.628 57.780 56.287 -0.227 0.000 1.161 307 K CB -0.895 31.154 32.500 -0.752 0.000 0.804 307 K HN 0.812 nan 8.250 nan 0.000 0.486 308 G N 2.505 111.317 108.800 0.021 0.000 2.254 308 G HA2 -0.306 3.684 3.960 0.050 0.000 0.225 308 G HA3 -0.306 3.684 3.960 0.050 0.000 0.225 308 G C -0.097 174.838 174.900 0.059 0.000 1.003 308 G CA 0.063 45.182 45.100 0.033 0.000 0.622 308 G HN 0.580 nan 8.290 nan 0.000 0.507 315 S N 4.919 120.146 115.700 -0.788 0.000 2.532 315 S HA 0.331 4.832 4.470 0.050 0.000 0.299 315 S C 0.045 174.182 174.600 -0.772 0.000 1.105 315 S CA -0.503 57.385 58.200 -0.521 0.000 1.018 315 S CB 0.817 63.922 63.200 -0.158 0.000 1.021 315 S HN 0.836 nan 8.310 nan 0.000 0.483 316 W N 2.817 123.897 121.300 -0.367 0.000 2.379 316 W HA -0.117 4.577 4.660 0.057 0.000 0.307 316 W C 2.537 179.046 176.519 -0.017 0.000 1.200 316 W CA 1.375 58.648 57.345 -0.121 0.000 1.297 316 W CB -0.198 29.339 29.460 0.128 0.000 1.140 316 W HN 0.794 nan 8.180 nan 0.000 0.507 317 S N -0.461 115.391 115.700 0.252 0.000 2.400 317 S HA -0.321 4.179 4.470 0.050 0.000 0.232 317 S C 1.575 176.246 174.600 0.118 0.000 1.025 317 S CA 1.584 59.884 58.200 0.166 0.000 0.993 317 S CB -0.705 62.563 63.200 0.112 0.000 0.808 317 S HN 0.430 nan 8.310 nan 0.000 0.478 318 Q N -0.665 119.173 119.800 0.063 0.000 2.245 318 Q HA -0.063 4.308 4.340 0.050 0.000 0.201 318 Q C 1.831 177.898 176.000 0.111 0.000 0.955 318 Q CA 0.773 56.609 55.803 0.055 0.000 0.870 318 Q CB -0.111 28.635 28.738 0.013 0.000 0.945 318 Q HN 0.671 nan 8.270 nan 0.000 0.461 319 Y N 0.223 120.480 120.300 -0.072 0.000 2.269 319 Y HA 0.008 4.586 4.550 0.047 0.000 0.294 319 Y C 1.420 177.403 175.900 0.137 0.000 1.120 319 Y CA 0.961 59.058 58.100 -0.006 0.000 1.159 319 Y CB 0.073 38.413 38.460 -0.199 0.000 1.024 319 Y HN 0.044 nan 8.280 nan 0.000 0.532 320 L N 0.527 121.880 121.223 0.216 0.000 2.622 320 L HA -0.066 4.304 4.340 0.050 0.000 0.233 320 L C 2.379 179.279 176.870 0.051 0.000 1.156 320 L CA 0.854 55.774 54.840 0.132 0.000 0.866 320 L CB -0.294 41.896 42.059 0.218 0.000 0.980 320 L HN 0.206 nan 8.230 nan 0.000 0.448 321 R N -1.085 119.442 120.500 0.045 0.000 2.191 321 R HA 0.031 4.401 4.340 0.050 0.000 0.196 321 R C 2.163 178.471 176.300 0.012 0.000 0.991 321 R CA 0.620 56.740 56.100 0.033 0.000 1.075 321 R CB 0.228 30.556 30.300 0.047 0.000 1.040 321 R HN 0.093 nan 8.270 nan 0.000 0.526 322 S N 0.225 115.930 115.700 0.009 0.000 2.383 322 S HA -0.093 4.407 4.470 0.050 0.000 0.227 322 S C 1.711 176.283 174.600 -0.047 0.000 1.026 322 S CA 1.867 60.070 58.200 0.006 0.000 0.981 322 S CB 0.048 63.287 63.200 0.066 0.000 0.818 322 S HN 0.636 nan 8.310 nan 0.000 0.472 323 T N -1.460 113.011 114.554 -0.138 0.000 3.057 323 T HA 0.198 4.579 4.350 0.050 0.000 0.254 323 T C 0.660 175.317 174.700 -0.073 0.000 1.094 323 T CA -0.098 61.907 62.100 -0.158 0.000 1.088 323 T CB -0.026 68.628 68.868 -0.358 0.000 0.934 323 T HN 0.072 nan 8.240 nan 0.000 0.497 324 R N 0.606 121.080 120.500 -0.043 0.000 3.758 324 R HA -0.103 4.268 4.340 0.050 0.000 0.299 324 R C 0.472 176.769 176.300 -0.004 0.000 1.182 324 R CA 0.715 56.809 56.100 -0.011 0.000 0.809 324 R CB -2.686 27.610 30.300 -0.006 0.000 1.249 324 R HN 0.785 nan 8.270 nan 0.000 0.497 325 A N 0.513 123.329 122.820 -0.006 0.000 2.249 325 A HA 0.462 4.812 4.320 0.050 0.000 0.281 325 A C 0.363 177.971 177.584 0.039 0.000 1.127 325 A CA -0.118 51.932 52.037 0.022 0.000 0.833 325 A CB 0.604 19.629 19.000 0.041 0.000 1.140 325 A HN 0.252 nan 8.150 nan 0.000 0.502 326 Q N -0.156 119.669 119.800 0.043 0.000 2.330 326 Q HA 0.564 4.934 4.340 0.050 0.000 0.269 326 Q C -0.770 175.246 176.000 0.027 0.000 1.022 326 Q CA -0.744 55.077 55.803 0.030 0.000 0.796 326 Q CB 1.752 30.500 28.738 0.018 0.000 1.271 326 Q HN 0.963 nan 8.270 nan 0.000 0.450 327 A N 2.611 125.422 122.820 -0.014 0.000 2.388 327 A HA 0.627 4.978 4.320 0.050 0.000 0.257 327 A C -0.013 177.553 177.584 -0.030 0.000 1.095 327 A CA 0.135 52.127 52.037 -0.075 0.000 0.791 327 A CB 0.530 19.382 19.000 -0.246 0.000 1.029 327 A HN 0.844 nan 8.150 nan 0.000 0.489 328 A N 4.161 127.007 122.820 0.043 0.000 2.524 328 A HA 0.488 4.838 4.320 0.050 0.000 0.250 328 A C -2.229 175.369 177.584 0.025 0.000 1.078 328 A CA -0.897 51.172 52.037 0.053 0.000 0.761 328 A CB -0.749 18.416 19.000 0.275 0.000 1.012 328 A HN 0.620 nan 8.150 nan 0.000 0.500 329 P HA 0.040 nan 4.420 nan 0.000 0.262 329 P C 0.415 177.625 177.300 -0.149 0.000 1.182 329 P CA 0.101 63.089 63.100 -0.187 0.000 0.761 329 P CB 0.456 31.925 31.700 -0.386 0.000 0.795 330 K N 2.120 122.526 120.400 0.010 0.000 2.127 330 K HA -0.260 4.090 4.320 0.050 0.000 0.208 330 K C 1.692 178.409 176.600 0.195 0.000 1.047 330 K CA 2.125 58.487 56.287 0.125 0.000 0.927 330 K CB -0.665 31.897 32.500 0.103 0.000 0.716 330 K HN 0.720 nan 8.250 nan 0.000 0.450 331 H N -0.352 118.793 119.070 0.126 0.000 2.560 331 H HA 0.008 4.596 4.556 0.054 0.000 0.283 331 H C 1.426 176.755 175.328 0.003 0.000 1.028 331 H CA 0.766 56.858 56.048 0.073 0.000 1.221 331 H CB -0.404 29.374 29.762 0.027 0.000 1.363 331 H HN 0.115 nan 8.280 nan 0.000 0.594 332 L N -0.650 120.357 121.223 -0.359 0.000 2.395 332 L HA 0.089 4.459 4.340 0.050 0.000 0.218 332 L C -0.032 176.588 176.870 -0.416 0.000 1.130 332 L CA 0.111 54.612 54.840 -0.564 0.000 0.826 332 L CB -0.095 41.179 42.059 -1.309 0.000 0.941 332 L HN 0.172 nan 8.230 nan 0.000 0.451 333 F N -0.741 119.172 119.950 -0.062 0.000 2.405 333 F HA 0.141 4.715 4.527 0.078 0.000 0.355 333 F C 1.244 177.050 175.800 0.009 0.000 1.121 333 F CA -0.720 57.274 58.000 -0.011 0.000 1.112 333 F CB 1.074 40.047 39.000 -0.045 0.000 1.126 333 F HN -0.283 nan 8.300 nan 0.000 0.481 334 V N -0.553 119.445 119.914 0.139 0.000 2.913 334 V HA -0.050 4.101 4.120 0.050 0.000 0.260 334 V C 0.652 176.817 176.094 0.118 0.000 1.098 334 V CA 1.044 63.410 62.300 0.111 0.000 1.121 334 V CB -0.354 31.511 31.823 0.070 0.000 0.714 334 V HN 0.595 nan 8.190 nan 0.000 0.487 335 S N 0.222 115.996 115.700 0.123 0.000 2.659 335 S HA 0.569 5.070 4.470 0.050 0.000 0.312 335 S C -0.134 174.523 174.600 0.095 0.000 1.114 335 S CA -0.558 57.712 58.200 0.116 0.000 1.063 335 S CB 1.362 64.620 63.200 0.096 0.000 0.996 335 S HN 0.620 nan 8.310 nan 0.000 0.478 336 Q N 2.412 122.252 119.800 0.066 0.000 2.055 336 Q HA 0.277 4.647 4.340 0.050 0.000 0.226 336 Q C -0.042 176.049 176.000 0.152 0.000 0.805 336 Q CA -0.293 55.530 55.803 0.034 0.000 1.072 336 Q CB 0.824 29.412 28.738 -0.249 0.000 1.219 336 Q HN 0.741 nan 8.270 nan 0.000 0.451 337 S N 0.199 116.061 115.700 0.271 0.000 3.533 337 S HA -0.228 4.272 4.470 0.050 0.000 0.347 337 S C 0.349 175.077 174.600 0.213 0.000 1.101 337 S CA 1.069 59.420 58.200 0.252 0.000 1.009 337 S CB -1.511 61.845 63.200 0.260 0.000 0.916 337 S HN 0.653 nan 8.310 nan 0.000 0.496 338 H N -0.037 119.139 119.070 0.177 0.000 2.551 338 H HA 0.205 4.791 4.556 0.051 0.000 0.271 338 H C 1.342 176.737 175.328 0.112 0.000 0.984 338 H CA 0.418 56.541 56.048 0.126 0.000 1.164 338 H CB 0.477 30.312 29.762 0.122 0.000 1.437 338 H HN 0.573 nan 8.280 nan 0.000 0.550 339 S N 1.053 116.895 115.700 0.236 0.000 2.747 339 S HA 0.363 4.863 4.470 0.050 0.000 0.300 339 S C -2.627 172.065 174.600 0.153 0.000 1.121 339 S CA -1.697 56.609 58.200 0.176 0.000 0.995 339 S CB 1.844 65.142 63.200 0.162 0.000 1.113 339 S HN -0.063 nan 8.310 nan 0.000 0.547 340 P HA 0.337 nan 4.420 nan 0.000 0.271 340 P C -2.629 174.756 177.300 0.142 0.000 1.226 340 P CA -0.856 62.318 63.100 0.125 0.000 0.765 340 P CB -0.593 31.174 31.700 0.111 0.000 0.835 341 P HA 0.229 nan 4.420 nan 0.000 0.274 341 P C -2.437 174.969 177.300 0.177 0.000 1.260 341 P CA -1.398 61.802 63.100 0.167 0.000 0.793 341 P CB -1.183 30.607 31.700 0.151 0.000 1.048 342 P HA 0.159 nan 4.420 nan 0.000 0.276 342 P C -0.584 176.861 177.300 0.241 0.000 1.230 342 P CA 0.180 63.415 63.100 0.225 0.000 0.776 342 P CB 0.271 32.126 31.700 0.259 0.000 0.888 343 L N 2.832 124.209 121.223 0.255 0.000 2.361 343 L HA 0.325 4.695 4.340 0.050 0.000 0.278 343 L C 1.613 178.548 176.870 0.109 0.000 1.113 343 L CA 0.579 55.571 54.840 0.254 0.000 0.849 343 L CB -0.184 42.074 42.059 0.332 0.000 1.155 343 L HN 0.809 nan 8.230 nan 0.000 0.452 344 G N 3.074 111.843 108.800 -0.052 0.000 2.234 344 G HA2 -0.295 3.695 3.960 0.050 0.000 0.235 344 G HA3 -0.295 3.695 3.960 0.050 0.000 0.235 344 G C 0.050 174.528 174.900 -0.703 0.000 0.997 344 G CA -0.453 44.299 45.100 -0.580 0.000 0.623 344 G HN 0.436 nan 8.290 nan 0.000 0.514 345 F N 2.974 122.686 119.950 -0.398 0.000 2.309 345 F HA 0.525 5.083 4.527 0.052 0.000 0.366 345 F C 0.717 176.367 175.800 -0.250 0.000 1.104 345 F CA -0.483 57.230 58.000 -0.478 0.000 1.179 345 F CB 1.020 39.530 39.000 -0.816 0.000 1.437 345 F HN -0.032 nan 8.300 nan 0.000 0.528 346 Q N 1.709 121.447 119.800 -0.104 0.000 2.214 346 Q HA 0.382 4.752 4.340 0.050 0.000 0.251 346 Q C -0.148 175.836 176.000 -0.027 0.000 0.936 346 Q CA -0.870 54.910 55.803 -0.037 0.000 0.894 346 Q CB 2.926 31.635 28.738 -0.049 0.000 1.252 346 Q HN 0.258 nan 8.270 nan 0.000 0.448 347 V N 1.278 121.195 119.914 0.005 0.000 2.673 347 V HA 0.172 4.322 4.120 0.050 0.000 0.303 347 V C 1.386 177.476 176.094 -0.006 0.000 1.046 347 V CA 1.887 64.192 62.300 0.009 0.000 1.126 347 V CB 0.327 32.158 31.823 0.013 0.000 0.934 347 V HN 1.137 nan 8.190 nan 0.000 0.487 348 G N 3.916 112.717 108.800 0.002 0.000 2.258 348 G HA2 -0.232 3.758 3.960 0.050 0.000 0.233 348 G HA3 -0.232 3.758 3.960 0.050 0.000 0.233 348 G C 0.254 175.160 174.900 0.009 0.000 1.006 348 G CA 0.086 45.191 45.100 0.008 0.000 0.620 348 G HN 0.535 nan 8.290 nan 0.000 0.511 349 M N 1.263 120.850 119.600 -0.022 0.000 2.245 349 M HA 0.330 4.841 4.480 0.050 0.000 0.344 349 M C 0.643 176.945 176.300 0.003 0.000 1.170 349 M CA 0.695 55.966 55.300 -0.047 0.000 1.135 349 M CB 0.592 33.105 32.600 -0.144 0.000 1.574 349 M HN 0.129 nan 8.290 nan 0.000 0.452 350 K N 3.361 123.783 120.400 0.036 0.000 2.166 350 K HA 0.845 5.195 4.320 0.050 0.000 0.245 350 K C -0.761 175.865 176.600 0.042 0.000 0.967 350 K CA -0.707 55.671 56.287 0.151 0.000 0.863 350 K CB 1.661 34.401 32.500 0.399 0.000 1.107 350 K HN 0.609 nan 8.250 nan 0.000 0.436 351 L N -2.476 118.842 121.223 0.159 0.000 2.656 351 L HA 0.569 4.940 4.340 0.050 0.000 0.252 351 L C -1.309 175.724 176.870 0.270 0.000 1.129 351 L CA -1.229 53.673 54.840 0.104 0.000 0.962 351 L CB 1.512 43.705 42.059 0.222 0.000 1.565 351 L HN 0.420 nan 8.230 nan 0.000 0.389 352 E N 0.310 120.635 120.200 0.208 0.000 2.176 352 E HA 0.749 5.130 4.350 0.050 0.000 0.267 352 E C -1.115 175.593 176.600 0.180 0.000 0.893 352 E CA -0.817 55.757 56.400 0.290 0.000 0.761 352 E CB 2.242 32.142 29.700 0.334 0.000 1.133 352 E HN 0.763 nan 8.360 nan 0.000 0.409 353 A N 2.455 125.397 122.820 0.203 0.000 2.401 353 A HA 0.552 4.902 4.320 0.050 0.000 0.310 353 A C -0.748 177.057 177.584 0.369 0.000 1.075 353 A CA -0.658 51.506 52.037 0.212 0.000 0.746 353 A CB 1.429 20.443 19.000 0.023 0.000 1.277 353 A HN 0.410 nan 8.150 nan 0.000 0.425 354 V N 2.297 122.435 119.914 0.373 0.000 2.461 354 V HA 0.135 4.285 4.120 0.050 0.000 0.275 354 V C 0.043 176.381 176.094 0.408 0.000 1.047 354 V CA -0.228 62.273 62.300 0.334 0.000 0.955 354 V CB 1.267 33.264 31.823 0.289 0.000 0.988 354 V HN 0.892 nan 8.190 nan 0.000 0.471 355 D N 4.792 125.268 120.400 0.126 0.000 2.342 355 D HA 0.071 4.741 4.640 0.050 0.000 0.260 355 D C 1.363 177.609 176.300 -0.091 0.000 1.278 355 D CA 0.130 54.031 54.000 -0.166 0.000 0.910 355 D CB 0.496 40.935 40.800 -0.603 0.000 1.079 355 D HN 0.408 nan 8.370 nan 0.000 0.496 356 R N 3.031 123.469 120.500 -0.104 0.000 2.249 356 R HA -0.074 4.297 4.340 0.050 0.000 0.230 356 R C 1.638 177.846 176.300 -0.153 0.000 1.121 356 R CA 0.915 56.863 56.100 -0.253 0.000 0.997 356 R CB 0.144 30.107 30.300 -0.562 0.000 0.867 356 R HN 0.561 nan 8.270 nan 0.000 0.465 357 M N -0.542 118.989 119.600 -0.115 0.000 2.510 357 M HA 0.015 4.525 4.480 0.050 0.000 0.256 357 M C -0.058 176.184 176.300 -0.098 0.000 1.132 357 M CA 0.739 55.994 55.300 -0.075 0.000 1.105 357 M CB 0.513 33.119 32.600 0.010 0.000 1.375 357 M HN -0.059 nan 8.290 nan 0.000 0.477 358 N N 0.088 118.698 118.700 -0.151 0.000 2.725 358 N HA 0.203 4.973 4.740 0.050 0.000 0.248 358 N C -2.397 173.048 175.510 -0.107 0.000 1.402 358 N CA -0.829 52.137 53.050 -0.140 0.000 0.766 358 N CB 1.131 39.495 38.487 -0.205 0.000 1.223 358 N HN -0.127 nan 8.380 nan 0.000 0.515 359 P HA -0.143 nan 4.420 nan 0.000 0.218 359 P C 1.292 178.597 177.300 0.009 0.000 1.146 359 P CA 1.362 64.456 63.100 -0.009 0.000 0.813 359 P CB 0.281 31.973 31.700 -0.013 0.000 0.778 360 S N -1.375 114.316 115.700 -0.015 0.000 2.481 360 S HA -0.012 4.488 4.470 0.050 0.000 0.231 360 S C 0.885 175.488 174.600 0.005 0.000 0.996 360 S CA 0.436 58.637 58.200 0.001 0.000 0.942 360 S CB -0.833 62.359 63.200 -0.013 0.000 0.768 360 S HN 0.106 nan 8.310 nan 0.000 0.520 361 L N 3.031 124.235 121.223 -0.033 0.000 2.295 361 L HA 0.352 4.722 4.340 0.050 0.000 0.288 361 L C -0.848 176.033 176.870 0.017 0.000 1.079 361 L CA -0.534 54.277 54.840 -0.049 0.000 0.830 361 L CB 0.962 42.922 42.059 -0.166 0.000 1.200 361 L HN 0.042 nan 8.230 nan 0.000 0.438 362 V N 3.228 123.196 119.914 0.089 0.000 2.348 362 V HA 0.258 4.408 4.120 0.050 0.000 0.270 362 V C 0.217 176.403 176.094 0.153 0.000 1.037 362 V CA -0.408 61.997 62.300 0.174 0.000 0.872 362 V CB 0.956 32.931 31.823 0.254 0.000 1.002 362 V HN 0.839 nan 8.190 nan 0.000 0.464 363 C N 3.895 123.318 119.300 0.205 0.000 2.630 363 C HA 0.660 5.151 4.460 0.050 0.000 0.346 363 C C 0.337 175.433 174.990 0.177 0.000 1.245 363 C CA -1.139 57.968 59.018 0.147 0.000 1.804 363 C CB 1.478 29.323 27.740 0.174 0.000 2.279 363 C HN 0.539 nan 8.230 nan 0.000 0.498 364 V N 2.072 121.986 119.914 0.000 0.000 2.485 364 V HA 0.467 4.617 4.120 0.050 0.000 0.287 364 V C 0.643 176.818 176.094 0.136 0.000 1.022 364 V CA 0.611 62.922 62.300 0.018 0.000 1.067 364 V CB -0.243 31.284 31.823 -0.493 0.000 0.967 364 V HN 1.117 nan 8.190 nan 0.000 0.479 365 A N 4.551 127.503 122.820 0.220 0.000 2.485 365 A HA 0.941 5.291 4.320 0.050 0.000 0.292 365 A C -0.346 177.331 177.584 0.155 0.000 1.147 365 A CA -0.634 51.420 52.037 0.029 0.000 0.750 365 A CB 1.995 20.838 19.000 -0.262 0.000 1.331 365 A HN 0.714 nan 8.150 nan 0.000 0.419 366 S N -0.557 115.196 115.700 0.088 0.000 2.548 366 S HA 0.552 5.053 4.470 0.050 0.000 0.286 366 S C -0.709 173.929 174.600 0.064 0.000 1.098 366 S CA -0.601 57.679 58.200 0.132 0.000 0.930 366 S CB 1.670 64.988 63.200 0.195 0.000 1.070 366 S HN 0.694 nan 8.310 nan 0.000 0.480 367 V N 3.053 122.997 119.914 0.050 0.000 2.470 367 V HA 0.229 4.379 4.120 0.050 0.000 0.276 367 V C 1.305 177.413 176.094 0.023 0.000 1.040 367 V CA 0.271 62.594 62.300 0.038 0.000 1.008 367 V CB 0.377 32.209 31.823 0.016 0.000 0.990 367 V HN 1.187 nan 8.190 nan 0.000 0.477 368 T N -0.424 114.122 114.554 -0.012 0.000 2.955 368 T HA 0.232 4.612 4.350 0.050 0.000 0.251 368 T C 0.171 174.870 174.700 -0.001 0.000 1.002 368 T CA -0.085 61.998 62.100 -0.027 0.000 0.970 368 T CB 0.511 69.327 68.868 -0.085 0.000 1.091 368 T HN 0.531 nan 8.240 nan 0.000 0.495 369 D N 0.162 120.544 120.400 -0.029 0.000 2.756 369 D HA 0.588 5.259 4.640 0.050 0.000 0.226 369 D C -1.720 174.692 176.300 0.187 0.000 1.186 369 D CA -0.531 53.531 54.000 0.103 0.000 0.845 369 D CB 2.797 43.653 40.800 0.094 0.000 1.610 369 D HN -0.003 nan 8.370 nan 0.000 0.465 370 V N 2.389 122.532 119.914 0.382 0.000 2.488 370 V HA 0.433 4.583 4.120 0.050 0.000 0.293 370 V C -0.651 175.749 176.094 0.509 0.000 1.027 370 V CA -0.699 61.848 62.300 0.412 0.000 0.862 370 V CB 1.809 33.788 31.823 0.260 0.000 1.008 370 V HN 0.407 nan 8.190 nan 0.000 0.428 371 V N 4.139 124.401 119.914 0.581 0.000 2.409 371 V HA 0.515 4.666 4.120 0.050 0.000 0.290 371 V C 0.337 176.618 176.094 0.312 0.000 1.017 371 V CA -0.358 62.211 62.300 0.448 0.000 0.841 371 V CB 0.939 32.993 31.823 0.385 0.000 1.003 371 V HN 0.973 nan 8.190 nan 0.000 0.426 372 D N 3.401 123.959 120.400 0.264 0.000 4.230 372 D HA -0.273 4.398 4.640 0.050 0.000 0.138 372 D C 1.659 178.078 176.300 0.199 0.000 0.772 372 D CA 2.313 56.438 54.000 0.208 0.000 1.136 372 D CB -0.836 40.069 40.800 0.175 0.000 0.547 372 D HN 0.774 nan 8.370 nan 0.000 0.537 373 S N 0.895 116.699 115.700 0.173 0.000 2.524 373 S HA 0.210 4.710 4.470 0.050 0.000 0.216 373 S C 0.913 175.612 174.600 0.165 0.000 0.987 373 S CA 0.198 58.492 58.200 0.155 0.000 0.909 373 S CB 0.664 63.934 63.200 0.117 0.000 0.781 373 S HN 0.288 nan 8.310 nan 0.000 0.521 374 R N 0.720 121.344 120.500 0.207 0.000 2.711 374 R HA 0.665 5.035 4.340 0.050 0.000 0.284 374 R C -1.048 175.478 176.300 0.377 0.000 0.968 374 R CA -0.855 55.364 56.100 0.199 0.000 0.924 374 R CB 1.324 31.761 30.300 0.228 0.000 1.162 374 R HN 0.407 nan 8.270 nan 0.000 0.465 375 F N -0.074 119.959 119.950 0.139 0.000 2.575 375 F HA 0.681 5.239 4.527 0.052 0.000 0.330 375 F C -0.983 174.655 175.800 -0.271 0.000 1.056 375 F CA -1.663 56.332 58.000 -0.009 0.000 0.964 375 F CB 0.855 39.780 39.000 -0.126 0.000 1.258 375 F HN 0.209 nan 8.300 nan 0.000 0.484 376 L N 2.624 123.592 121.223 -0.425 0.000 2.298 376 L HA 0.630 5.000 4.340 0.050 0.000 0.284 376 L C -1.258 175.378 176.870 -0.391 0.000 1.013 376 L CA -0.761 53.556 54.840 -0.872 0.000 0.824 376 L CB 1.417 42.629 42.059 -1.411 0.000 1.221 376 L HN 0.594 nan 8.230 nan 0.000 0.418 377 V N 5.432 125.064 119.914 -0.470 0.000 2.408 377 V HA 0.256 4.406 4.120 0.050 0.000 0.267 377 V C -0.403 175.373 176.094 -0.530 0.000 1.047 377 V CA -0.394 61.624 62.300 -0.468 0.000 0.937 377 V CB 0.547 31.917 31.823 -0.755 0.000 0.999 377 V HN 0.855 nan 8.190 nan 0.000 0.472 378 H N 4.858 123.670 119.070 -0.431 0.000 2.472 378 H HA 0.551 5.137 4.556 0.050 0.000 0.338 378 H C -1.090 174.037 175.328 -0.335 0.000 1.133 378 H CA -0.964 54.915 56.048 -0.280 0.000 1.216 378 H CB 1.138 30.852 29.762 -0.081 0.000 1.497 378 H HN 0.451 nan 8.280 nan 0.000 0.500 379 F N 3.280 122.877 119.950 -0.588 0.000 2.350 379 F HA 0.173 4.730 4.527 0.050 0.000 0.365 379 F C 0.130 175.730 175.800 -0.334 0.000 1.122 379 F CA -0.804 56.997 58.000 -0.331 0.000 1.139 379 F CB 0.328 39.183 39.000 -0.243 0.000 1.220 379 F HN 0.560 nan 8.300 nan 0.000 0.499 380 D N 3.165 123.601 120.400 0.059 0.000 2.525 380 D HA -0.009 4.662 4.640 0.050 0.000 0.235 380 D C 0.698 177.117 176.300 0.198 0.000 1.137 380 D CA 0.919 55.032 54.000 0.188 0.000 0.868 380 D CB 0.192 41.147 40.800 0.258 0.000 1.180 380 D HN 0.524 nan 8.370 nan 0.000 0.465 381 N N -0.680 118.140 118.700 0.200 0.000 2.955 381 N HA -0.214 4.557 4.740 0.050 0.000 0.230 381 N C -0.774 174.699 175.510 -0.063 0.000 0.891 381 N CA 1.122 54.195 53.050 0.038 0.000 1.002 381 N CB -1.309 37.123 38.487 -0.093 0.000 1.063 381 N HN 0.515 nan 8.380 nan 0.000 0.601 382 W N 2.130 123.498 121.300 0.113 0.000 2.332 382 W HA 0.354 5.045 4.660 0.050 0.000 0.351 382 W C 1.234 177.914 176.519 0.268 0.000 1.195 382 W CA -0.476 56.969 57.345 0.166 0.000 1.334 382 W CB 0.310 29.877 29.460 0.178 0.000 1.206 382 W HN 0.008 nan 8.180 nan 0.000 0.637 383 D N -0.156 120.559 120.400 0.525 0.000 2.249 383 D HA -0.087 4.584 4.640 0.050 0.000 0.269 383 D C 0.623 177.208 176.300 0.475 0.000 1.220 383 D CA 0.255 54.489 54.000 0.391 0.000 1.016 383 D CB -0.144 40.794 40.800 0.229 0.000 1.133 383 D HN 0.471 nan 8.370 nan 0.000 0.533 384 D N -2.630 117.968 120.400 0.329 0.000 2.402 384 D HA -0.045 4.626 4.640 0.050 0.000 0.216 384 D C 1.357 177.801 176.300 0.240 0.000 1.128 384 D CA 0.345 54.548 54.000 0.338 0.000 0.833 384 D CB -0.586 40.360 40.800 0.243 0.000 0.971 384 D HN 0.432 nan 8.370 nan 0.000 0.503 385 T N -2.041 112.577 114.554 0.107 0.000 2.962 385 T HA -0.156 4.225 4.350 0.050 0.000 0.270 385 T C 1.226 175.751 174.700 -0.291 0.000 1.088 385 T CA 0.721 62.720 62.100 -0.168 0.000 1.127 385 T CB -0.676 67.957 68.868 -0.392 0.000 0.883 385 T HN 0.157 nan 8.240 nan 0.000 0.493 386 Y N 1.041 121.392 120.300 0.085 0.000 2.462 386 Y HA 0.377 4.958 4.550 0.051 0.000 0.261 386 Y C 0.590 176.705 175.900 0.360 0.000 1.146 386 Y CA -1.423 56.702 58.100 0.040 0.000 1.283 386 Y CB -0.263 37.984 38.460 -0.355 0.000 1.090 386 Y HN 0.176 nan 8.280 nan 0.000 0.526 387 D N 0.683 121.322 120.400 0.398 0.000 2.400 387 D HA 0.128 4.799 4.640 0.050 0.000 0.238 387 D C -0.533 175.877 176.300 0.182 0.000 1.157 387 D CA 0.672 54.796 54.000 0.207 0.000 0.889 387 D CB 0.340 41.226 40.800 0.143 0.000 1.199 387 D HN 0.275 nan 8.370 nan 0.000 0.436 388 Y N -2.208 118.084 120.300 -0.013 0.000 2.552 388 Y HA 0.533 5.112 4.550 0.049 0.000 0.337 388 Y C -1.665 174.139 175.900 -0.161 0.000 1.094 388 Y CA -1.644 56.435 58.100 -0.035 0.000 1.028 388 Y CB 0.309 38.765 38.460 -0.006 0.000 1.321 388 Y HN 0.258 nan 8.280 nan 0.000 0.456 389 W N 2.857 124.198 121.300 0.069 0.000 2.315 389 W HA 0.616 5.311 4.660 0.058 0.000 0.316 389 W C -0.102 176.339 176.519 -0.130 0.000 1.211 389 W CA 0.177 57.472 57.345 -0.082 0.000 1.201 389 W CB 1.528 30.948 29.460 -0.067 0.000 1.184 389 W HN 1.040 nan 8.180 nan 0.000 0.544 390 C N 0.835 120.008 119.300 -0.211 0.000 3.293 390 C HA 0.745 5.236 4.460 0.050 0.000 0.362 390 C C -0.889 173.661 174.990 -0.733 0.000 1.539 390 C CA -0.946 57.873 59.018 -0.333 0.000 1.201 390 C CB 1.403 29.026 27.740 -0.195 0.000 1.770 390 C HN 0.669 nan 8.230 nan 0.000 0.440 391 D N -0.734 119.386 120.400 -0.467 0.000 2.493 391 D HA 0.565 5.236 4.640 0.050 0.000 0.239 391 D C -2.397 173.844 176.300 -0.099 0.000 1.049 391 D CA -1.692 52.130 54.000 -0.297 0.000 1.008 391 D CB 0.725 41.486 40.800 -0.064 0.000 1.398 391 D HN 0.225 nan 8.370 nan 0.000 0.513 392 P HA -0.251 nan 4.420 nan 0.000 0.219 392 P C 1.464 178.846 177.300 0.136 0.000 1.158 392 P CA 2.926 66.061 63.100 0.059 0.000 0.895 392 P CB -0.078 31.720 31.700 0.163 0.000 0.792 393 S N -1.800 113.959 115.700 0.099 0.000 2.469 393 S HA -0.069 4.432 4.470 0.050 0.000 0.238 393 S C 1.188 175.813 174.600 0.041 0.000 0.998 393 S CA 0.360 58.614 58.200 0.090 0.000 0.957 393 S CB -1.287 61.964 63.200 0.084 0.000 0.764 393 S HN 0.101 nan 8.310 nan 0.000 0.514 394 S N 3.745 119.467 115.700 0.036 0.000 2.626 394 S HA 0.094 4.594 4.470 0.050 0.000 0.303 394 S C -1.062 173.493 174.600 -0.075 0.000 1.256 394 S CA -0.935 57.279 58.200 0.023 0.000 1.069 394 S CB 0.665 63.910 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 0.165 177.082 177.300 -0.639 0.000 1.158 395 P CA 1.106 63.840 63.100 -0.610 0.000 0.769 395 P CB -0.089 30.898 31.700 -1.189 0.000 0.807 396 Y N 0.244 120.398 120.300 -0.244 0.000 2.462 396 Y HA 0.223 4.803 4.550 0.051 0.000 0.261 396 Y C 1.650 177.407 175.900 -0.237 0.000 1.146 396 Y CA -0.535 57.448 58.100 -0.194 0.000 1.283 396 Y CB -0.155 38.249 38.460 -0.094 0.000 1.090 396 Y HN -0.062 nan 8.280 nan 0.000 0.526 397 I N -1.993 118.464 120.570 -0.189 0.000 2.460 397 I HA 0.555 4.755 4.170 0.050 0.000 0.298 397 I C -0.577 175.172 176.117 -0.612 0.000 0.989 397 I CA -0.686 60.538 61.300 -0.126 0.000 1.173 397 I CB 1.599 39.789 38.000 0.317 0.000 1.338 397 I HN -0.089 nan 8.210 nan 0.000 0.456 398 H N 3.523 122.430 119.070 -0.271 0.000 2.980 398 H HA 0.531 5.118 4.556 0.051 0.000 0.367 398 H C -2.744 172.093 175.328 -0.819 0.000 1.206 398 H CA -1.726 53.854 56.048 -0.780 0.000 1.126 398 H CB 2.506 31.614 29.762 -1.090 0.000 1.838 398 H HN 0.475 nan 8.280 nan 0.000 0.552 399 P HA 0.069 nan 4.420 nan 0.000 0.282 399 P C 0.088 177.212 177.300 -0.293 0.000 1.249 399 P CA -0.484 62.195 63.100 -0.702 0.000 0.806 399 P CB 1.257 32.561 31.700 -0.660 0.000 0.984 400 V N 2.353 122.019 119.914 -0.412 0.000 2.790 400 V HA 0.056 4.207 4.120 0.050 0.000 0.304 400 V C 1.868 177.737 176.094 -0.375 0.000 1.142 400 V CA 2.347 64.200 62.300 -0.744 0.000 1.282 400 V CB -0.917 30.194 31.823 -1.186 0.000 0.877 400 V HN 1.104 nan 8.190 nan 0.000 0.504 401 G N 3.973 112.660 108.800 -0.189 0.000 2.143 401 G HA2 -0.333 3.657 3.960 0.050 0.000 0.249 401 G HA3 -0.333 3.657 3.960 0.050 0.000 0.249 401 G C 0.410 175.354 174.900 0.073 0.000 0.981 401 G CA 0.692 45.808 45.100 0.028 0.000 0.665 401 G HN 1.042 nan 8.290 nan 0.000 0.528 402 W N -0.287 120.965 121.300 -0.080 0.000 2.453 402 W HA 0.154 4.845 4.660 0.052 0.000 0.289 402 W C 2.438 178.909 176.519 -0.081 0.000 1.215 402 W CA 1.816 59.091 57.345 -0.118 0.000 1.297 402 W CB -0.356 28.991 29.460 -0.188 0.000 1.113 402 W HN 0.262 nan 8.180 nan 0.000 0.551 403 C N 0.377 119.838 119.300 0.268 0.000 2.436 403 C HA -0.229 4.261 4.460 0.050 0.000 0.277 403 C C 2.867 177.801 174.990 -0.094 0.000 1.241 403 C CA 1.868 60.942 59.018 0.093 0.000 1.721 403 C CB -1.286 26.613 27.740 0.266 0.000 2.043 403 C HN 0.530 nan 8.230 nan 0.000 0.472 404 Q N 0.708 120.511 119.800 0.005 0.000 2.084 404 Q HA -0.236 4.134 4.340 0.050 0.000 0.202 404 Q C 2.080 178.009 176.000 -0.118 0.000 0.978 404 Q CA 1.640 57.428 55.803 -0.025 0.000 0.844 404 Q CB -0.309 28.458 28.738 0.048 0.000 0.898 404 Q HN 0.607 nan 8.270 nan 0.000 0.426 405 K N -0.509 119.787 120.400 -0.173 0.000 2.280 405 K HA -0.120 4.230 4.320 0.050 0.000 0.202 405 K C 1.941 178.333 176.600 -0.347 0.000 1.047 405 K CA 1.140 57.286 56.287 -0.235 0.000 0.942 405 K CB 0.217 32.563 32.500 -0.257 0.000 0.739 405 K HN 0.306 nan 8.250 nan 0.000 0.457 406 Q N -1.704 117.799 119.800 -0.495 0.000 2.317 406 Q HA 0.073 4.444 4.340 0.050 0.000 0.220 406 Q C 1.034 176.832 176.000 -0.337 0.000 0.873 406 Q CA 0.772 56.231 55.803 -0.573 0.000 0.936 406 Q CB 1.746 29.803 28.738 -1.136 0.000 1.105 406 Q HN 0.503 nan 8.270 nan 0.000 0.520 407 G N 1.648 110.307 108.800 -0.236 0.000 2.217 407 G HA2 -0.263 3.728 3.960 0.050 0.000 0.246 407 G HA3 -0.263 3.728 3.960 0.050 0.000 0.246 407 G C 0.133 174.971 174.900 -0.103 0.000 0.990 407 G CA 0.242 45.259 45.100 -0.139 0.000 0.627 407 G HN 0.219 nan 8.290 nan 0.000 0.522 408 K N 1.549 121.874 120.400 -0.125 0.000 2.237 408 K HA 0.536 4.887 4.320 0.050 0.000 0.270 408 K C -2.225 174.375 176.600 0.001 0.000 1.015 408 K CA -1.463 54.799 56.287 -0.042 0.000 0.949 408 K CB 0.698 33.201 32.500 0.005 0.000 0.976 408 K HN 0.110 nan 8.250 nan 0.000 0.472 409 P HA 0.074 nan 4.420 nan 0.000 0.274 409 P C -1.319 176.007 177.300 0.043 0.000 1.231 409 P CA -0.560 62.552 63.100 0.019 0.000 0.790 409 P CB 0.516 32.218 31.700 0.003 0.000 0.951 410 L N 2.362 123.599 121.223 0.023 0.000 2.298 410 L HA 0.376 4.747 4.340 0.050 0.000 0.284 410 L C -0.415 176.382 176.870 -0.123 0.000 1.013 410 L CA 0.048 54.892 54.840 0.007 0.000 0.824 410 L CB 0.738 42.824 42.059 0.045 0.000 1.221 410 L HN 0.230 nan 8.230 nan 0.000 0.418 411 T N 7.459 121.947 114.554 -0.111 0.000 2.750 411 T HA 0.237 4.617 4.350 0.050 0.000 0.286 411 T C -2.304 172.182 174.700 -0.356 0.000 0.911 411 T CA -0.572 61.430 62.100 -0.165 0.000 1.130 411 T CB -0.025 68.793 68.868 -0.083 0.000 0.873 411 T HN 0.487 nan 8.240 nan 0.000 0.536 412 P HA 0.146 nan 4.420 nan 0.000 0.270 412 P C -2.394 174.570 177.300 -0.561 0.000 1.227 412 P CA -1.327 61.185 63.100 -0.980 0.000 0.788 412 P CB -0.426 30.829 31.700 -0.742 0.000 0.926 413 P HA -0.060 nan 4.420 nan 0.000 0.266 413 P C -0.223 177.007 177.300 -0.117 0.000 1.193 413 P CA 0.276 63.254 63.100 -0.203 0.000 0.770 413 P CB 0.073 31.708 31.700 -0.109 0.000 0.836 414 Q N 2.937 122.621 119.800 -0.192 0.000 2.308 414 Q HA -0.138 4.233 4.340 0.050 0.000 0.313 414 Q C -0.183 175.662 176.000 -0.259 0.000 1.075 414 Q CA 0.596 56.136 55.803 -0.439 0.000 0.995 414 Q CB -0.389 27.569 28.738 -1.299 0.000 1.107 414 Q HN 0.453 nan 8.270 nan 0.000 0.380 415 D N 2.523 122.817 120.400 -0.177 0.000 2.870 415 D HA -0.278 4.393 4.640 0.050 0.000 0.228 415 D C -0.942 175.338 176.300 -0.033 0.000 1.147 415 D CA 0.854 54.789 54.000 -0.107 0.000 0.757 415 D CB -1.655 39.057 40.800 -0.146 0.000 1.091 415 D HN 0.606 nan 8.370 nan 0.000 0.429 416 Y N 0.866 121.103 120.300 -0.105 0.000 2.496 416 Y HA 0.296 4.876 4.550 0.050 0.000 0.334 416 Y C -1.861 174.030 175.900 -0.015 0.000 1.080 416 Y CA -1.624 56.451 58.100 -0.043 0.000 1.355 416 Y CB 0.721 39.140 38.460 -0.069 0.000 1.193 416 Y HN -0.177 nan 8.280 nan 0.000 0.523 417 P HA -0.063 nan 4.420 nan 0.000 0.256 417 P C -0.780 176.448 177.300 -0.119 0.000 1.173 417 P CA 0.972 63.911 63.100 -0.267 0.000 0.768 417 P CB 0.101 31.595 31.700 -0.343 0.000 0.758 418 D N 4.025 124.435 120.400 0.017 0.000 3.241 418 D HA -0.102 4.568 4.640 0.050 0.000 0.248 418 D C -1.426 175.006 176.300 0.221 0.000 1.093 418 D CA 0.072 54.128 54.000 0.095 0.000 0.940 418 D CB -0.339 40.512 40.800 0.085 0.000 0.980 418 D HN 0.269 nan 8.370 nan 0.000 0.421 419 P HA -0.088 nan 4.420 nan 0.000 0.231 419 P C 0.618 177.974 177.300 0.093 0.000 1.158 419 P CA 0.677 63.858 63.100 0.134 0.000 0.763 419 P CB 0.341 32.065 31.700 0.040 0.000 0.805 420 D N -0.877 119.579 120.400 0.093 0.000 2.354 420 D HA 0.024 4.694 4.640 0.050 0.000 0.209 420 D C 1.069 177.417 176.300 0.080 0.000 1.015 420 D CA 0.511 54.550 54.000 0.065 0.000 0.867 420 D CB -0.191 40.635 40.800 0.044 0.000 0.933 420 D HN 0.286 nan 8.370 nan 0.000 0.520 421 N N 0.064 118.838 118.700 0.122 0.000 2.282 421 N HA 0.027 4.797 4.740 0.050 0.000 0.240 421 N C -0.265 175.315 175.510 0.116 0.000 1.182 421 N CA -0.316 52.798 53.050 0.107 0.000 0.874 421 N CB 0.813 39.359 38.487 0.099 0.000 1.126 421 N HN -0.014 nan 8.380 nan 0.000 0.516 422 F N 1.880 121.792 119.950 -0.063 0.000 2.607 422 F HA 0.037 4.594 4.527 0.050 0.000 0.374 422 F C 0.156 175.832 175.800 -0.207 0.000 1.104 422 F CA -0.047 57.781 58.000 -0.286 0.000 1.296 422 F CB 0.451 39.133 39.000 -0.530 0.000 1.085 422 F HN -0.022 nan 8.300 nan 0.000 0.584 423 C N 7.824 126.516 119.300 -1.014 0.000 2.505 423 C HA 0.233 4.723 4.460 0.050 0.000 0.342 423 C C 0.869 175.438 174.990 -0.703 0.000 1.121 423 C CA -1.172 57.503 59.018 -0.572 0.000 1.306 423 C CB -0.582 27.023 27.740 -0.225 0.000 1.897 423 C HN 1.121 nan 8.230 nan 0.000 0.446 424 W N 1.812 122.852 121.300 -0.433 0.000 2.342 424 W HA -0.104 4.586 4.660 0.050 0.000 0.297 424 W C 1.796 178.258 176.519 -0.095 0.000 1.213 424 W CA 1.582 58.811 57.345 -0.194 0.000 1.251 424 W CB 0.318 29.773 29.460 -0.008 0.000 1.136 424 W HN 0.779 nan 8.180 nan 0.000 0.526 425 E N 0.030 120.323 120.200 0.155 0.000 2.047 425 E HA -0.215 4.165 4.350 0.050 0.000 0.191 425 E C 1.897 178.530 176.600 0.056 0.000 0.987 425 E CA 1.373 57.830 56.400 0.095 0.000 0.799 425 E CB -0.491 29.242 29.700 0.055 0.000 0.752 425 E HN 0.116 nan 8.360 nan 0.000 0.449 426 K N -0.412 119.991 120.400 0.006 0.000 2.062 426 K HA -0.164 4.186 4.320 0.050 0.000 0.205 426 K C 2.154 178.781 176.600 0.045 0.000 1.051 426 K CA 0.959 57.254 56.287 0.014 0.000 0.941 426 K CB -0.185 32.317 32.500 0.002 0.000 0.719 426 K HN 0.143 nan 8.250 nan 0.000 0.440 427 Y N 1.752 121.958 120.300 -0.156 0.000 2.114 427 Y HA -0.178 4.403 4.550 0.050 0.000 0.284 427 Y C 1.906 177.843 175.900 0.061 0.000 1.143 427 Y CA 1.513 59.551 58.100 -0.104 0.000 1.135 427 Y CB -0.371 37.818 38.460 -0.452 0.000 0.980 427 Y HN -0.016 nan 8.280 nan 0.000 0.499 428 L N 0.244 121.557 121.223 0.150 0.000 2.043 428 L HA -0.271 4.099 4.340 0.050 0.000 0.212 428 L C 2.604 179.472 176.870 -0.004 0.000 1.075 428 L CA 2.146 57.047 54.840 0.101 0.000 0.752 428 L CB -0.593 41.579 42.059 0.188 0.000 0.891 428 L HN 0.368 nan 8.230 nan 0.000 0.432 429 E N 0.513 120.719 120.200 0.010 0.000 2.107 429 E HA -0.245 4.135 4.350 0.050 0.000 0.191 429 E C 1.923 178.508 176.600 -0.025 0.000 0.982 429 E CA 1.308 57.706 56.400 -0.003 0.000 0.809 429 E CB 0.101 29.808 29.700 0.011 0.000 0.756 429 E HN 0.679 nan 8.360 nan 0.000 0.459 430 E N -0.132 120.047 120.200 -0.035 0.000 2.371 430 E HA -0.074 4.306 4.350 0.050 0.000 0.194 430 E C 1.557 178.109 176.600 -0.080 0.000 1.012 430 E CA 1.289 57.669 56.400 -0.033 0.000 0.860 430 E CB -0.003 29.706 29.700 0.015 0.000 0.811 430 E HN 0.203 nan 8.360 nan 0.000 0.502 431 T N -3.284 111.170 114.554 -0.167 0.000 3.086 431 T HA 0.331 4.712 4.350 0.050 0.000 0.250 431 T C 1.528 176.169 174.700 -0.097 0.000 1.074 431 T CA 0.164 62.153 62.100 -0.184 0.000 0.988 431 T CB 0.458 69.093 68.868 -0.388 0.000 0.988 431 T HN 0.356 nan 8.240 nan 0.000 0.530 432 G N 1.232 109.991 108.800 -0.069 0.000 2.179 432 G HA2 -0.015 3.976 3.960 0.050 0.000 0.257 432 G HA3 -0.015 3.976 3.960 0.050 0.000 0.257 432 G C 0.218 175.099 174.900 -0.031 0.000 1.010 432 G CA 0.023 45.100 45.100 -0.038 0.000 0.736 432 G HN 1.184 nan 8.290 nan 0.000 0.513 433 A N -0.766 122.034 122.820 -0.033 0.000 2.281 433 A HA 0.927 5.277 4.320 0.050 0.000 0.329 433 A C 0.454 178.037 177.584 -0.000 0.000 1.122 433 A CA 0.431 52.462 52.037 -0.010 0.000 0.850 433 A CB 1.378 20.383 19.000 0.009 0.000 1.207 433 A HN 0.909 nan 8.150 nan 0.000 0.495 434 S N -0.637 115.055 115.700 -0.013 0.000 2.621 434 S HA 0.719 5.219 4.470 0.050 0.000 0.302 434 S C -0.084 174.477 174.600 -0.065 0.000 1.093 434 S CA -0.120 58.058 58.200 -0.036 0.000 1.017 434 S CB 1.719 64.888 63.200 -0.051 0.000 1.077 434 S HN 1.287 nan 8.310 nan 0.000 0.517 435 A N 1.588 124.342 122.820 -0.111 0.000 2.290 435 A HA 0.607 4.958 4.320 0.050 0.000 0.310 435 A C -0.119 177.331 177.584 -0.224 0.000 1.202 435 A CA -0.596 51.331 52.037 -0.183 0.000 0.837 435 A CB 0.157 18.999 19.000 -0.263 0.000 1.139 435 A HN 0.649 nan 8.150 nan 0.000 0.509 436 V N 4.722 124.471 119.914 -0.276 0.000 2.625 436 V HA 0.016 4.166 4.120 0.050 0.000 0.305 436 V C -1.887 173.965 176.094 -0.404 0.000 1.055 436 V CA -0.209 61.786 62.300 -0.508 0.000 1.209 436 V CB -0.037 31.306 31.823 -0.801 0.000 0.877 436 V HN 0.774 nan 8.190 nan 0.000 0.489 437 P HA 0.129 nan 4.420 nan 0.000 0.268 437 P C 0.976 178.008 177.300 -0.447 0.000 1.205 437 P CA 0.016 62.772 63.100 -0.573 0.000 0.771 437 P CB 0.421 31.511 31.700 -1.016 0.000 0.858 438 T N 0.920 115.411 114.554 -0.106 0.000 2.977 438 T HA -0.120 4.260 4.350 0.050 0.000 0.271 438 T C 1.218 176.031 174.700 0.189 0.000 1.105 438 T CA 0.911 63.082 62.100 0.118 0.000 1.116 438 T CB -0.468 68.439 68.868 0.065 0.000 0.878 438 T HN 0.652 nan 8.240 nan 0.000 0.509 439 W N 1.148 122.520 121.300 0.120 0.000 2.800 439 W HA 0.409 5.099 4.660 0.050 0.000 0.249 439 W C 1.836 178.391 176.519 0.059 0.000 1.294 439 W CA 0.208 57.604 57.345 0.084 0.000 1.402 439 W CB -0.560 28.921 29.460 0.035 0.000 1.126 439 W HN 0.227 nan 8.180 nan 0.000 0.652 440 A N 1.427 123.884 122.820 -0.604 0.000 1.930 440 A HA 0.045 4.395 4.320 0.050 0.000 0.215 440 A C 0.562 178.031 177.584 -0.192 0.000 1.176 440 A CA 0.289 51.901 52.037 -0.709 0.000 0.632 440 A CB -1.214 16.872 19.000 -1.524 0.000 0.819 440 A HN 0.163 nan 8.150 nan 0.000 0.445 441 F N 1.575 121.506 119.950 -0.031 0.000 2.543 441 F HA 0.278 4.835 4.527 0.051 0.000 0.375 441 F C 0.754 176.642 175.800 0.146 0.000 1.075 441 F CA 0.153 58.232 58.000 0.132 0.000 1.225 441 F CB 0.625 39.664 39.000 0.065 0.000 1.099 441 F HN -0.036 nan 8.300 nan 0.000 0.561 442 K N 2.409 122.985 120.400 0.294 0.000 2.295 442 K HA 0.624 4.974 4.320 0.050 0.000 0.239 442 K C -0.920 175.786 176.600 0.177 0.000 0.991 442 K CA -0.952 55.466 56.287 0.219 0.000 0.845 442 K CB 2.250 34.863 32.500 0.188 0.000 1.197 442 K HN 0.252 nan 8.250 nan 0.000 0.441 443 V N 1.727 121.731 119.914 0.150 0.000 2.432 443 V HA 0.315 4.466 4.120 0.050 0.000 0.275 443 V C 0.513 176.677 176.094 0.118 0.000 1.043 443 V CA -0.727 61.649 62.300 0.127 0.000 0.925 443 V CB 0.920 32.819 31.823 0.125 0.000 0.985 443 V HN 0.566 nan 8.190 nan 0.000 0.466 444 R N 6.013 126.579 120.500 0.109 0.000 2.198 444 R HA 0.393 4.763 4.340 0.050 0.000 0.339 444 R C -2.595 173.844 176.300 0.231 0.000 1.020 444 R CA -1.732 54.451 56.100 0.139 0.000 0.864 444 R CB 1.109 31.455 30.300 0.077 0.000 1.105 444 R HN 0.470 nan 8.270 nan 0.000 0.463 445 P HA 0.089 nan 4.420 nan 0.000 0.265 445 P C -2.466 174.883 177.300 0.082 0.000 1.193 445 P CA -0.888 62.278 63.100 0.110 0.000 0.765 445 P CB 0.225 31.973 31.700 0.081 0.000 0.823 446 P HA 0.001 nan 4.420 nan 0.000 0.267 446 P C -0.119 177.098 177.300 -0.137 0.000 1.200 446 P CA 0.189 63.114 63.100 -0.292 0.000 0.772 446 P CB 0.053 31.524 31.700 -0.382 0.000 0.855 447 H N -1.227 117.864 119.070 0.036 0.000 2.801 447 H HA 0.256 4.842 4.556 0.051 0.000 0.377 447 H C 0.244 175.609 175.328 0.061 0.000 1.304 447 H CA -0.274 55.841 56.048 0.112 0.000 1.451 447 H CB -0.208 29.733 29.762 0.298 0.000 1.474 447 H HN 0.160 nan 8.280 nan 0.000 0.620 448 S N -0.054 115.795 115.700 0.248 0.000 2.575 448 S HA 0.176 4.676 4.470 0.050 0.000 0.237 448 S C -0.523 174.120 174.600 0.071 0.000 0.975 448 S CA -0.554 57.702 58.200 0.092 0.000 0.960 448 S CB -0.497 62.677 63.200 -0.043 0.000 0.822 448 S HN 0.391 nan 8.310 nan 0.000 0.472 449 F N 2.327 122.397 119.950 0.200 0.000 2.578 449 F HA 0.217 4.773 4.527 0.049 0.000 0.376 449 F C 0.506 176.334 175.800 0.047 0.000 1.085 449 F CA -0.008 57.962 58.000 -0.049 0.000 1.260 449 F CB 0.285 39.036 39.000 -0.415 0.000 1.095 449 F HN 0.041 nan 8.300 nan 0.000 0.573 450 L N 3.699 125.007 121.223 0.143 0.000 2.334 450 L HA 0.516 4.886 4.340 0.050 0.000 0.270 450 L C -0.365 176.563 176.870 0.096 0.000 1.018 450 L CA -1.385 53.518 54.840 0.105 0.000 0.811 450 L CB 1.526 43.615 42.059 0.051 0.000 1.271 450 L HN 0.195 nan 8.230 nan 0.000 0.443 451 V N 1.996 121.951 119.914 0.069 0.000 2.843 451 V HA 0.044 4.195 4.120 0.050 0.000 0.305 451 V C 0.638 176.762 176.094 0.049 0.000 1.065 451 V CA 0.284 62.610 62.300 0.043 0.000 1.116 451 V CB 0.771 32.608 31.823 0.023 0.000 0.968 451 V HN 1.011 nan 8.190 nan 0.000 0.487 452 N N 0.087 118.819 118.700 0.053 0.000 2.921 452 N HA -0.191 4.580 4.740 0.050 0.000 0.205 452 N C 0.167 175.740 175.510 0.106 0.000 0.945 452 N CA 1.357 54.453 53.050 0.076 0.000 1.048 452 N CB -1.110 37.412 38.487 0.058 0.000 0.981 452 N HN 0.690 nan 8.380 nan 0.000 0.590 453 M N 1.404 121.065 119.600 0.101 0.000 2.246 453 M HA -0.010 4.500 4.480 0.050 0.000 0.327 453 M C 0.522 176.926 176.300 0.174 0.000 1.090 453 M CA 1.201 56.575 55.300 0.123 0.000 1.087 453 M CB 0.364 33.036 32.600 0.119 0.000 1.587 453 M HN -0.064 nan 8.290 nan 0.000 0.444 454 K N 3.052 123.574 120.400 0.203 0.000 2.207 454 K HA 0.729 5.079 4.320 0.050 0.000 0.255 454 K C -1.176 175.569 176.600 0.240 0.000 0.941 454 K CA -0.815 55.653 56.287 0.301 0.000 0.825 454 K CB 1.484 34.286 32.500 0.503 0.000 1.119 454 K HN 0.347 nan 8.250 nan 0.000 0.430 455 L N -1.465 119.958 121.223 0.334 0.000 2.461 455 L HA 0.580 4.950 4.340 0.050 0.000 0.242 455 L C -0.958 176.162 176.870 0.416 0.000 1.143 455 L CA -0.991 54.026 54.840 0.295 0.000 0.984 455 L CB 0.336 42.628 42.059 0.389 0.000 1.573 455 L HN 0.489 nan 8.230 nan 0.000 0.404 456 E N -0.183 120.207 120.200 0.316 0.000 2.187 456 E HA 0.821 5.201 4.350 0.050 0.000 0.268 456 E C -1.254 175.472 176.600 0.210 0.000 0.896 456 E CA -0.914 55.681 56.400 0.324 0.000 0.766 456 E CB 2.238 32.152 29.700 0.358 0.000 1.142 456 E HN 0.866 nan 8.360 nan 0.000 0.408 457 A N 2.312 125.274 122.820 0.237 0.000 2.427 457 A HA 0.432 4.783 4.320 0.050 0.000 0.298 457 A C -0.540 177.170 177.584 0.209 0.000 1.036 457 A CA -0.695 51.475 52.037 0.221 0.000 0.701 457 A CB 1.196 20.375 19.000 0.299 0.000 1.250 457 A HN 0.400 nan 8.150 nan 0.000 0.412 458 V N 2.559 122.521 119.914 0.080 0.000 2.694 458 V HA -0.004 4.146 4.120 0.050 0.000 0.306 458 V C 0.615 176.698 176.094 -0.018 0.000 1.054 458 V CA 0.299 62.582 62.300 -0.029 0.000 1.161 458 V CB 0.635 32.422 31.823 -0.060 0.000 0.916 458 V HN 0.907 nan 8.190 nan 0.000 0.490 459 D N 3.752 124.033 120.400 -0.198 0.000 2.390 459 D HA 0.121 4.792 4.640 0.050 0.000 0.249 459 D C 1.033 177.197 176.300 -0.225 0.000 1.144 459 D CA -0.006 53.820 54.000 -0.291 0.000 0.880 459 D CB 0.889 41.365 40.800 -0.541 0.000 1.182 459 D HN 0.423 nan 8.370 nan 0.000 0.451 460 R N 2.173 122.545 120.500 -0.214 0.000 2.100 460 R HA 0.069 4.439 4.340 0.050 0.000 0.220 460 R C 1.668 177.853 176.300 -0.191 0.000 1.091 460 R CA 0.710 56.653 56.100 -0.262 0.000 0.986 460 R CB 0.262 30.323 30.300 -0.398 0.000 0.888 460 R HN 0.401 nan 8.270 nan 0.000 0.444 461 R N 0.195 120.572 120.500 -0.205 0.000 2.323 461 R HA 0.086 4.456 4.340 0.050 0.000 0.198 461 R C 0.064 176.260 176.300 -0.174 0.000 0.988 461 R CA 0.282 56.272 56.100 -0.184 0.000 1.041 461 R CB -0.083 30.071 30.300 -0.244 0.000 0.926 461 R HN -0.001 nan 8.270 nan 0.000 0.476 462 N N -0.331 118.257 118.700 -0.187 0.000 3.570 462 N HA 0.067 4.837 4.740 0.050 0.000 0.193 462 N C -2.622 172.772 175.510 -0.193 0.000 1.465 462 N CA -1.099 51.855 53.050 -0.160 0.000 0.791 462 N CB 1.282 39.651 38.487 -0.196 0.000 1.677 462 N HN -0.249 nan 8.380 nan 0.000 0.678 463 P HA -0.027 nan 4.420 nan 0.000 0.223 463 P C 1.040 178.039 177.300 -0.502 0.000 1.144 463 P CA 0.995 64.002 63.100 -0.156 0.000 0.783 463 P CB 0.348 32.112 31.700 0.106 0.000 0.771 464 A N -1.227 121.215 122.820 -0.629 0.000 2.014 464 A HA -0.024 4.327 4.320 0.050 0.000 0.218 464 A C 1.149 178.359 177.584 -0.623 0.000 1.163 464 A CA 0.772 52.150 52.037 -1.099 0.000 0.652 464 A CB -0.885 17.798 19.000 -0.528 0.000 0.808 464 A HN 0.135 nan 8.150 nan 0.000 0.449 465 L N -0.146 120.847 121.223 -0.383 0.000 2.399 465 L HA 0.508 4.878 4.340 0.050 0.000 0.265 465 L C -0.439 176.303 176.870 -0.213 0.000 1.089 465 L CA -0.349 54.335 54.840 -0.261 0.000 0.802 465 L CB 1.226 43.102 42.059 -0.306 0.000 1.180 465 L HN 0.157 nan 8.230 nan 0.000 0.454 466 I N 1.484 121.976 120.570 -0.130 0.000 2.569 466 I HA 0.437 4.638 4.170 0.050 0.000 0.290 466 I C -0.584 175.443 176.117 -0.150 0.000 1.088 466 I CA -0.614 60.618 61.300 -0.114 0.000 1.047 466 I CB 2.244 40.217 38.000 -0.044 0.000 1.237 466 I HN 0.610 nan 8.210 nan 0.000 0.421 467 R N 3.647 124.041 120.500 -0.176 0.000 2.854 467 R HA 0.631 5.001 4.340 0.050 0.000 0.271 467 R C -1.024 175.275 176.300 -0.001 0.000 0.996 467 R CA -1.033 54.931 56.100 -0.227 0.000 0.961 467 R CB 2.599 32.547 30.300 -0.586 0.000 1.182 467 R HN 0.259 nan 8.270 nan 0.000 0.479 468 V N 1.844 121.697 119.914 -0.103 0.000 2.540 468 V HA 0.286 4.436 4.120 0.050 0.000 0.297 468 V C 0.196 176.428 176.094 0.230 0.000 1.024 468 V CA 0.542 62.851 62.300 0.015 0.000 1.105 468 V CB 0.721 32.330 31.823 -0.357 0.000 0.938 468 V HN 0.907 nan 8.190 nan 0.000 0.482 469 A N 4.553 127.585 122.820 0.354 0.000 2.556 469 A HA 0.872 5.222 4.320 0.050 0.000 0.294 469 A C -0.548 177.179 177.584 0.238 0.000 1.091 469 A CA -0.564 51.627 52.037 0.256 0.000 0.704 469 A CB 2.111 21.230 19.000 0.199 0.000 1.300 469 A HN 0.654 nan 8.150 nan 0.000 0.406 470 S N -0.539 115.240 115.700 0.132 0.000 2.566 470 S HA 0.539 5.039 4.470 0.050 0.000 0.298 470 S C -0.556 174.052 174.600 0.013 0.000 1.083 470 S CA -0.527 57.763 58.200 0.150 0.000 0.978 470 S CB 1.774 65.112 63.200 0.230 0.000 1.073 470 S HN 0.755 nan 8.310 nan 0.000 0.491 471 V N 3.216 123.138 119.914 0.014 0.000 2.364 471 V HA 0.083 4.233 4.120 0.050 0.000 0.252 471 V C 1.401 177.443 176.094 -0.087 0.000 1.075 471 V CA 0.269 62.522 62.300 -0.079 0.000 1.033 471 V CB 0.099 31.912 31.823 -0.015 0.000 1.116 471 V HN 0.915 nan 8.190 nan 0.000 0.488 472 E N 3.724 123.819 120.200 -0.175 0.000 2.015 472 E HA -0.081 4.299 4.350 0.050 0.000 0.191 472 E C 0.682 177.175 176.600 -0.179 0.000 0.991 472 E CA 1.428 57.727 56.400 -0.168 0.000 0.802 472 E CB 0.222 29.782 29.700 -0.233 0.000 0.759 472 E HN 0.790 nan 8.360 nan 0.000 0.447 473 D N -1.663 118.566 120.400 -0.284 0.000 2.579 473 D HA 0.411 5.081 4.640 0.050 0.000 0.257 473 D C -1.446 174.787 176.300 -0.113 0.000 1.176 473 D CA -0.312 53.586 54.000 -0.171 0.000 0.914 473 D CB 2.040 42.747 40.800 -0.155 0.000 1.431 473 D HN -0.014 nan 8.370 nan 0.000 0.454 474 V N -1.937 118.070 119.914 0.156 0.000 3.078 474 V HA 0.824 4.975 4.120 0.050 0.000 0.311 474 V C -0.393 175.946 176.094 0.408 0.000 1.138 474 V CA -0.563 61.926 62.300 0.315 0.000 1.007 474 V CB 1.901 33.894 31.823 0.282 0.000 1.045 474 V HN 0.629 nan 8.190 nan 0.000 0.432 475 E N 0.755 121.174 120.200 0.366 0.000 2.524 475 E HA 0.401 4.781 4.350 0.050 0.000 0.219 475 E C -0.249 176.272 176.600 -0.132 0.000 0.776 475 E CA -0.516 55.939 56.400 0.093 0.000 0.944 475 E CB 1.184 30.882 29.700 -0.003 0.000 1.719 475 E HN 0.794 nan 8.360 nan 0.000 0.384 476 D N -0.363 119.877 120.400 -0.267 0.000 2.123 476 D HA -0.052 4.618 4.640 0.050 0.000 0.200 476 D C 1.023 176.858 176.300 -0.776 0.000 0.976 476 D CA 1.335 54.973 54.000 -0.603 0.000 0.831 476 D CB 0.188 40.564 40.800 -0.707 0.000 0.974 476 D HN 0.310 nan 8.370 nan 0.000 0.469 477 H N -1.400 117.638 119.070 -0.052 0.000 3.360 477 H HA 0.367 4.953 4.556 0.050 0.000 0.262 477 H C 0.419 175.889 175.328 0.237 0.000 1.149 477 H CA -0.106 55.993 56.048 0.085 0.000 1.181 477 H CB 1.393 31.151 29.762 -0.006 0.000 1.564 477 H HN -0.058 nan 8.280 nan 0.000 0.565 478 R N 0.464 121.172 120.500 0.346 0.000 2.875 478 R HA 0.606 4.976 4.340 0.050 0.000 0.251 478 R C -0.743 175.871 176.300 0.524 0.000 1.123 478 R CA -0.792 55.561 56.100 0.421 0.000 1.064 478 R CB 2.152 32.662 30.300 0.349 0.000 1.205 478 R HN -0.097 nan 8.270 nan 0.000 0.503 479 I N 1.365 122.172 120.570 0.395 0.000 2.649 479 I HA 0.188 4.389 4.170 0.050 0.000 0.289 479 I C -0.911 174.976 176.117 -0.383 0.000 1.222 479 I CA -0.595 60.670 61.300 -0.058 0.000 1.046 479 I CB 2.085 39.843 38.000 -0.404 0.000 1.272 479 I HN 0.487 nan 8.210 nan 0.000 0.425 480 K N 6.214 126.127 120.400 -0.811 0.000 2.285 480 K HA 0.462 4.813 4.320 0.050 0.000 0.286 480 K C -0.509 175.652 176.600 -0.732 0.000 1.072 480 K CA -0.615 55.056 56.287 -1.026 0.000 0.913 480 K CB 1.362 33.143 32.500 -1.197 0.000 1.067 480 K HN 0.324 nan 8.250 nan 0.000 0.479 481 I N 3.911 123.896 120.570 -0.974 0.000 2.315 481 I HA 0.085 4.285 4.170 0.050 0.000 0.291 481 I C 0.423 175.982 176.117 -0.930 0.000 1.006 481 I CA -0.259 60.452 61.300 -0.982 0.000 1.265 481 I CB 0.740 37.919 38.000 -1.369 0.000 1.387 481 I HN 0.562 nan 8.210 nan 0.000 0.475 482 H N 7.260 125.969 119.070 -0.601 0.000 2.476 482 H HA 0.327 4.914 4.556 0.051 0.000 0.328 482 H C -1.303 173.851 175.328 -0.291 0.000 1.073 482 H CA -0.652 55.144 56.048 -0.420 0.000 1.229 482 H CB 1.134 30.803 29.762 -0.155 0.000 1.432 482 H HN 0.205 nan 8.280 nan 0.000 0.477 483 F N 3.520 123.162 119.950 -0.513 0.000 2.444 483 F HA 0.070 4.627 4.527 0.051 0.000 0.360 483 F C 0.517 176.025 175.800 -0.487 0.000 1.106 483 F CA -0.536 57.243 58.000 -0.369 0.000 1.170 483 F CB 0.179 39.007 39.000 -0.286 0.000 1.113 483 F HN 0.516 nan 8.300 nan 0.000 0.521 484 D N 1.869 122.250 120.400 -0.031 0.000 2.458 484 D HA 0.349 5.019 4.640 0.050 0.000 0.243 484 D C 1.311 177.671 176.300 0.099 0.000 1.146 484 D CA 1.362 55.386 54.000 0.041 0.000 0.877 484 D CB 0.790 41.719 40.800 0.215 0.000 1.176 484 D HN 0.791 nan 8.370 nan 0.000 0.461 485 G N 0.906 109.753 108.800 0.079 0.000 2.267 485 G HA2 -0.282 3.708 3.960 0.050 0.000 0.257 485 G HA3 -0.282 3.708 3.960 0.050 0.000 0.257 485 G C 0.006 174.810 174.900 -0.159 0.000 0.998 485 G CA -0.063 45.004 45.100 -0.056 0.000 0.620 485 G HN 0.450 nan 8.290 nan 0.000 0.529 486 W N 0.944 122.234 121.300 -0.017 0.000 2.332 486 W HA 0.742 5.433 4.660 0.051 0.000 0.351 486 W C 1.033 177.605 176.519 0.089 0.000 1.195 486 W CA -0.036 57.351 57.345 0.070 0.000 1.334 486 W CB 0.871 30.418 29.460 0.145 0.000 1.206 486 W HN 0.170 nan 8.180 nan 0.000 0.637 487 S N 0.329 116.261 115.700 0.386 0.000 2.580 487 S HA -0.035 4.465 4.470 0.050 0.000 0.266 487 S C 0.993 175.667 174.600 0.123 0.000 1.354 487 S CA -0.235 58.050 58.200 0.141 0.000 1.008 487 S CB 0.305 63.484 63.200 -0.035 0.000 0.898 487 S HN 0.495 nan 8.310 nan 0.000 0.555 488 H N 2.265 121.409 119.070 0.124 0.000 2.535 488 H HA 0.099 4.685 4.556 0.051 0.000 0.273 488 H C 1.997 177.337 175.328 0.019 0.000 0.983 488 H CA 0.828 56.932 56.048 0.093 0.000 1.238 488 H CB -0.403 29.332 29.762 -0.045 0.000 1.412 488 H HN 0.761 nan 8.280 nan 0.000 0.562 489 G N -0.415 108.391 108.800 0.010 0.000 2.708 489 G HA2 -0.204 3.786 3.960 0.050 0.000 0.210 489 G HA3 -0.204 3.786 3.960 0.050 0.000 0.210 489 G C 0.717 175.595 174.900 -0.037 0.000 1.141 489 G CA 0.260 45.317 45.100 -0.071 0.000 0.788 489 G HN 0.327 nan 8.290 nan 0.000 0.531 490 Y N 0.618 120.998 120.300 0.134 0.000 2.458 490 Y HA 0.194 4.776 4.550 0.052 0.000 0.254 490 Y C 0.635 176.587 175.900 0.086 0.000 1.120 490 Y CA -1.562 56.615 58.100 0.128 0.000 1.282 490 Y CB 0.058 38.612 38.460 0.157 0.000 1.109 490 Y HN 0.059 nan 8.280 nan 0.000 0.526 491 D N 1.465 121.954 120.400 0.147 0.000 2.478 491 D HA 0.107 4.777 4.640 0.050 0.000 0.234 491 D C -0.300 175.962 176.300 -0.064 0.000 1.154 491 D CA 0.849 54.784 54.000 -0.108 0.000 0.874 491 D CB 0.341 41.087 40.800 -0.090 0.000 1.198 491 D HN 0.116 nan 8.370 nan 0.000 0.455 492 F N -1.506 118.308 119.950 -0.228 0.000 2.601 492 F HA 0.587 5.144 4.527 0.051 0.000 0.309 492 F C -1.282 174.380 175.800 -0.230 0.000 1.089 492 F CA -1.679 56.227 58.000 -0.156 0.000 0.940 492 F CB 0.590 39.521 39.000 -0.115 0.000 1.273 492 F HN 0.155 nan 8.300 nan 0.000 0.450 493 W N 4.355 125.740 121.300 0.142 0.000 2.287 493 W HA 0.657 5.347 4.660 0.050 0.000 0.313 493 W C -0.317 176.307 176.519 0.176 0.000 1.267 493 W CA -0.395 56.994 57.345 0.074 0.000 1.201 493 W CB 1.304 30.791 29.460 0.045 0.000 1.196 493 W HN 0.608 nan 8.180 nan 0.000 0.536 494 I N 2.738 123.516 120.570 0.347 0.000 2.865 494 I HA 0.235 4.435 4.170 0.050 0.000 0.302 494 I C -0.638 175.578 176.117 0.165 0.000 1.140 494 I CA -0.975 60.444 61.300 0.198 0.000 1.021 494 I CB 1.737 39.844 38.000 0.178 0.000 1.233 494 I HN 0.173 nan 8.210 nan 0.000 0.427 495 D N 4.648 125.130 120.400 0.137 0.000 2.390 495 D HA 0.171 4.841 4.640 0.050 0.000 0.249 495 D C 0.788 177.155 176.300 0.112 0.000 1.144 495 D CA 0.224 54.328 54.000 0.172 0.000 0.880 495 D CB 2.029 42.932 40.800 0.172 0.000 1.182 495 D HN 0.669 nan 8.370 nan 0.000 0.451 496 A N 3.096 125.970 122.820 0.089 0.000 2.131 496 A HA -0.198 4.153 4.320 0.050 0.000 0.220 496 A C 1.352 178.956 177.584 0.034 0.000 1.158 496 A CA 1.357 53.348 52.037 -0.077 0.000 0.665 496 A CB -0.066 18.930 19.000 -0.006 0.000 0.795 496 A HN 0.587 nan 8.150 nan 0.000 0.460 497 D N -2.220 118.250 120.400 0.116 0.000 2.369 497 D HA -0.029 4.641 4.640 0.050 0.000 0.211 497 D C 0.543 176.888 176.300 0.075 0.000 1.077 497 D CA -0.380 53.686 54.000 0.110 0.000 0.842 497 D CB -0.804 40.065 40.800 0.115 0.000 0.947 497 D HN 0.468 nan 8.370 nan 0.000 0.509 498 H N 2.337 121.402 119.070 -0.008 0.000 2.928 498 H HA 0.032 4.618 4.556 0.050 0.000 0.338 498 H C -1.438 173.841 175.328 -0.082 0.000 1.047 498 H CA -0.596 55.428 56.048 -0.041 0.000 1.435 498 H CB 1.591 31.326 29.762 -0.045 0.000 1.428 498 H HN -0.054 nan 8.280 nan 0.000 0.590 499 P HA -0.065 nan 4.420 nan 0.000 0.234 499 P C 0.114 177.327 177.300 -0.144 0.000 1.167 499 P CA 0.729 63.723 63.100 -0.178 0.000 0.763 499 P CB 0.417 31.991 31.700 -0.211 0.000 0.835 500 D N 0.303 120.769 120.400 0.111 0.000 2.427 500 D HA 0.184 4.854 4.640 0.050 0.000 0.224 500 D C 0.697 176.822 176.300 -0.292 0.000 1.157 500 D CA 0.012 53.996 54.000 -0.027 0.000 0.828 500 D CB -0.053 40.839 40.800 0.153 0.000 0.974 500 D HN 0.368 nan 8.370 nan 0.000 0.498 501 I N -2.547 117.699 120.570 -0.540 0.000 2.545 501 I HA 0.513 4.713 4.170 0.050 0.000 0.292 501 I C -0.731 174.871 176.117 -0.859 0.000 1.040 501 I CA -0.716 60.303 61.300 -0.467 0.000 1.068 501 I CB 2.369 40.324 38.000 -0.074 0.000 1.251 501 I HN -0.225 nan 8.210 nan 0.000 0.424 502 H N 2.810 121.677 119.070 -0.339 0.000 2.980 502 H HA 0.509 5.097 4.556 0.053 0.000 0.367 502 H C -2.828 172.049 175.328 -0.753 0.000 1.206 502 H CA -1.910 53.675 56.048 -0.771 0.000 1.126 502 H CB 2.224 31.274 29.762 -1.187 0.000 1.838 502 H HN 0.362 nan 8.280 nan 0.000 0.552 503 P HA 0.112 nan 4.420 nan 0.000 0.274 503 P C -0.471 176.724 177.300 -0.174 0.000 1.231 503 P CA -0.373 62.380 63.100 -0.578 0.000 0.790 503 P CB 0.430 31.845 31.700 -0.475 0.000 0.951 504 A N 2.023 124.679 122.820 -0.273 0.000 2.524 504 A HA 0.428 4.779 4.320 0.050 0.000 0.250 504 A C 1.413 178.812 177.584 -0.308 0.000 1.078 504 A CA 0.967 52.661 52.037 -0.573 0.000 0.761 504 A CB -1.568 16.442 19.000 -1.649 0.000 1.012 504 A HN 0.846 nan 8.150 nan 0.000 0.500 505 G N 1.268 110.079 108.800 0.019 0.000 2.231 505 G HA2 -0.285 3.705 3.960 0.050 0.000 0.206 505 G HA3 -0.285 3.705 3.960 0.050 0.000 0.206 505 G C 0.788 175.783 174.900 0.158 0.000 0.996 505 G CA 0.671 45.842 45.100 0.118 0.000 0.645 505 G HN 1.028 nan 8.290 nan 0.000 0.498 506 W N 0.787 122.081 121.300 -0.011 0.000 2.354 506 W HA -0.011 4.680 4.660 0.052 0.000 0.315 506 W C 2.560 179.057 176.519 -0.036 0.000 1.206 506 W CA 2.663 59.971 57.345 -0.062 0.000 1.290 506 W CB -0.620 28.771 29.460 -0.114 0.000 1.152 506 W HN 0.311 nan 8.180 nan 0.000 0.489 507 C N -0.485 118.991 119.300 0.293 0.000 2.413 507 C HA -0.202 4.288 4.460 0.050 0.000 0.276 507 C C 3.112 178.128 174.990 0.044 0.000 1.248 507 C CA 1.857 60.969 59.018 0.156 0.000 1.742 507 C CB -1.539 26.369 27.740 0.280 0.000 2.017 507 C HN 0.494 nan 8.230 nan 0.000 0.481 508 S N -0.299 115.464 115.700 0.105 0.000 2.371 508 S HA -0.100 4.400 4.470 0.050 0.000 0.224 508 S C 1.799 176.387 174.600 -0.019 0.000 1.029 508 S CA 1.278 59.524 58.200 0.075 0.000 0.978 508 S CB -0.145 63.147 63.200 0.154 0.000 0.833 508 S HN 0.655 nan 8.310 nan 0.000 0.466 509 K N 0.300 120.654 120.400 -0.076 0.000 2.366 509 K HA 0.019 4.370 4.320 0.050 0.000 0.198 509 K C 1.828 178.286 176.600 -0.237 0.000 1.044 509 K CA 1.408 57.614 56.287 -0.135 0.000 0.973 509 K CB 0.010 32.430 32.500 -0.133 0.000 0.767 509 K HN 0.584 nan 8.250 nan 0.000 0.475 510 T N -4.174 110.173 114.554 -0.344 0.000 3.001 510 T HA 0.209 4.590 4.350 0.050 0.000 0.251 510 T C 1.229 175.812 174.700 -0.195 0.000 1.040 510 T CA 0.278 62.146 62.100 -0.386 0.000 0.985 510 T CB 0.817 69.239 68.868 -0.742 0.000 1.011 510 T HN 0.202 nan 8.240 nan 0.000 0.509 511 G N 1.316 110.043 108.800 -0.122 0.000 2.140 511 G HA2 -0.193 3.797 3.960 0.050 0.000 0.211 511 G HA3 -0.193 3.797 3.960 0.050 0.000 0.211 511 G C -0.249 174.637 174.900 -0.023 0.000 1.013 511 G CA -0.053 45.014 45.100 -0.055 0.000 0.705 511 G HN 0.837 nan 8.290 nan 0.000 0.508 512 H N 0.746 119.749 119.070 -0.112 0.000 2.459 512 H HA 0.497 5.080 4.556 0.044 0.000 0.332 512 H C -2.448 172.851 175.328 -0.049 0.000 1.094 512 H CA -1.577 54.426 56.048 -0.075 0.000 1.224 512 H CB 2.074 31.794 29.762 -0.070 0.000 1.449 512 H HN 0.072 nan 8.280 nan 0.000 0.484 513 P HA 0.000 nan 4.420 nan 0.000 0.268 513 P C -0.818 176.508 177.300 0.042 0.000 1.205 513 P CA -0.281 62.776 63.100 -0.071 0.000 0.771 513 P CB 0.657 32.249 31.700 -0.181 0.000 0.858 514 L N 3.284 124.491 121.223 -0.027 0.000 2.341 514 L HA 0.332 4.702 4.340 0.050 0.000 0.278 514 L C -0.562 176.144 176.870 -0.275 0.000 1.005 514 L CA -0.405 54.382 54.840 -0.088 0.000 0.818 514 L CB 1.420 43.444 42.059 -0.058 0.000 1.259 514 L HN 0.195 nan 8.230 nan 0.000 0.418 515 Q N 6.137 125.757 119.800 -0.300 0.000 2.337 515 Q HA 0.367 4.737 4.340 0.050 0.000 0.255 515 Q C -2.242 173.405 176.000 -0.589 0.000 0.997 515 Q CA -1.898 53.684 55.803 -0.369 0.000 0.925 515 Q CB 0.765 29.335 28.738 -0.280 0.000 1.212 515 Q HN 0.464 nan 8.270 nan 0.000 0.436 516 P HA 0.104 nan 4.420 nan 0.000 0.271 516 P C -2.331 174.583 177.300 -0.644 0.000 1.244 516 P CA -1.035 61.299 63.100 -1.278 0.000 0.793 516 P CB -0.283 30.586 31.700 -1.385 0.000 0.984 517 P HA -0.039 nan 4.420 nan 0.000 0.268 517 P C -1.295 175.870 177.300 -0.224 0.000 1.208 517 P CA -0.179 62.780 63.100 -0.234 0.000 0.777 517 P CB 0.272 31.884 31.700 -0.146 0.000 0.875 518 L N 0.000 121.021 121.223 -0.337 0.000 2.949 518 L HA 0.000 4.370 4.340 0.050 0.000 0.249 518 L CA 0.000 54.510 54.840 -0.550 0.000 0.813 518 L CB 0.000 41.473 42.059 -0.976 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502