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 2xbj_1_A DATA FIRST_RESID 211 DATA SEQUENCE VYPKALRDEY IMSKTLGSGA XGEVKLAFER KTCKKVAIKI ISKXXXXXXX DATA SEQUENCE XXXXXXALNV ETEIEILKKL NHPCIIKIKN FFDAEDYYIV LELMEGGELF DATA SEQUENCE DKVVGNKRLK EATCKLYFYQ MLLAVQYLHE NGIIHRDLKP ENVLLSSQEE DATA SEQUENCE DCLIKITDFG HSKILXXTSL MRTLCGTPTY LAPEVLVSVG TAGYNRAVDC DATA SEQUENCE WSLGVILFIC LSGYPPFSEH RTQVSLKDQI TSGKYNFIPE VWAEVSEKAL DATA SEQUENCE DLVKKLLVVD PKARFTTEEA LRHPWLQDED MKRKFQDLLS EENESTALPQ DATA SEQUENCE VL 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 175.957 176.094 -0.229 0.000 1.182 211 V CA 0.000 62.169 62.300 -0.218 0.000 1.235 211 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 212 Y N 1.074 121.340 120.300 -0.056 0.000 2.314 212 Y HA 0.614 5.160 4.550 -0.007 0.000 0.334 212 Y C -1.909 173.867 175.900 -0.207 0.000 1.266 212 Y CA -1.494 56.515 58.100 -0.151 0.000 1.391 212 Y CB 0.563 38.901 38.460 -0.205 0.000 1.306 212 Y HN 0.481 nan 8.280 nan 0.000 0.558 213 P HA 0.001 nan 4.420 nan 0.000 0.269 213 P C 0.297 177.484 177.300 -0.189 0.000 1.209 213 P CA -0.216 62.772 63.100 -0.187 0.000 0.776 213 P CB 0.803 32.324 31.700 -0.299 0.000 0.876 214 K N 2.417 122.745 120.400 -0.121 0.000 2.103 214 K HA -0.188 4.128 4.320 -0.007 0.000 0.207 214 K C 1.720 178.238 176.600 -0.137 0.000 1.048 214 K CA 1.658 57.886 56.287 -0.099 0.000 0.930 214 K CB -0.484 31.982 32.500 -0.056 0.000 0.716 214 K HN 0.492 nan 8.250 nan 0.000 0.444 215 A N 0.971 123.697 122.820 -0.157 0.000 1.969 215 A HA -0.120 4.196 4.320 -0.007 0.000 0.218 215 A C 1.953 179.290 177.584 -0.412 0.000 1.169 215 A CA 1.033 52.986 52.037 -0.139 0.000 0.635 215 A CB -0.384 18.633 19.000 0.028 0.000 0.810 215 A HN 0.366 nan 8.150 nan 0.000 0.445 216 L N -0.256 120.512 121.223 -0.759 0.000 2.007 216 L HA -0.034 4.302 4.340 -0.007 0.000 0.205 216 L C 2.393 179.049 176.870 -0.358 0.000 1.073 216 L CA 1.813 56.064 54.840 -0.981 0.000 0.744 216 L CB -0.648 40.767 42.059 -1.074 0.000 0.898 216 L HN 0.316 nan 8.230 nan 0.000 0.435 217 R N -0.256 120.082 120.500 -0.270 0.000 2.153 217 R HA -0.275 4.061 4.340 -0.007 0.000 0.252 217 R C 1.979 178.223 176.300 -0.093 0.000 1.158 217 R CA 1.887 57.911 56.100 -0.126 0.000 0.975 217 R CB -0.799 29.459 30.300 -0.072 0.000 0.871 217 R HN 0.543 nan 8.270 nan 0.000 0.450 218 D N -0.019 120.315 120.400 -0.110 0.000 2.182 218 D HA -0.158 4.478 4.640 -0.007 0.000 0.201 218 D C 1.393 177.629 176.300 -0.107 0.000 0.986 218 D CA 1.199 55.151 54.000 -0.081 0.000 0.847 218 D CB 0.240 41.007 40.800 -0.056 0.000 0.942 218 D HN 0.299 nan 8.370 nan 0.000 0.467 219 E N -2.242 117.863 120.200 -0.158 0.000 2.465 219 E HA 0.091 4.436 4.350 -0.007 0.000 0.209 219 E C -0.551 175.665 176.600 -0.640 0.000 0.951 219 E CA -0.036 56.128 56.400 -0.393 0.000 0.997 219 E CB 0.935 30.344 29.700 -0.485 0.000 1.025 219 E HN 0.279 nan 8.360 nan 0.000 0.500 220 Y N -0.277 119.989 120.300 -0.056 0.000 2.504 220 Y HA 0.416 4.962 4.550 -0.007 0.000 0.344 220 Y C -0.430 175.438 175.900 -0.054 0.000 1.023 220 Y CA -0.858 57.218 58.100 -0.040 0.000 1.020 220 Y CB 1.415 39.828 38.460 -0.078 0.000 1.282 220 Y HN -0.180 nan 8.280 nan 0.000 0.454 221 I N 3.707 124.384 120.570 0.178 0.000 2.304 221 I HA 0.253 4.418 4.170 -0.007 0.000 0.291 221 I C -0.272 175.924 176.117 0.132 0.000 1.018 221 I CA -0.433 60.950 61.300 0.140 0.000 1.260 221 I CB 0.881 38.985 38.000 0.173 0.000 1.390 221 I HN 0.525 nan 8.210 nan 0.000 0.475 222 M N 5.438 125.030 119.600 -0.014 0.000 2.242 222 M HA 0.225 4.701 4.480 -0.007 0.000 0.344 222 M C 0.256 176.587 176.300 0.050 0.000 1.140 222 M CA 0.950 56.181 55.300 -0.116 0.000 1.160 222 M CB 1.086 33.395 32.600 -0.485 0.000 1.491 222 M HN 0.649 nan 8.290 nan 0.000 0.459 223 S N 1.351 117.070 115.700 0.032 0.000 3.516 223 S HA 0.818 5.283 4.470 -0.007 0.000 0.288 223 S C -0.610 174.032 174.600 0.072 0.000 1.051 223 S CA -0.221 58.039 58.200 0.100 0.000 1.109 223 S CB 0.274 63.561 63.200 0.145 0.000 1.338 223 S HN 0.785 nan 8.310 nan 0.000 0.743 224 K N 0.888 121.326 120.400 0.063 0.000 2.380 224 K HA 0.440 4.756 4.320 -0.007 0.000 0.267 224 K C 0.076 176.701 176.600 0.041 0.000 0.990 224 K CA 0.305 56.626 56.287 0.057 0.000 0.946 224 K CB -0.946 31.585 32.500 0.052 0.000 0.937 224 K HN 0.580 nan 8.250 nan 0.000 0.491 225 T N 2.733 117.317 114.554 0.051 0.000 2.834 225 T HA 0.234 4.579 4.350 -0.007 0.000 0.298 225 T C 1.453 176.170 174.700 0.028 0.000 0.966 225 T CA -0.201 61.925 62.100 0.043 0.000 1.141 225 T CB 0.195 69.092 68.868 0.049 0.000 0.905 225 T HN 0.473 nan 8.240 nan 0.000 0.535 226 L N 2.220 123.454 121.223 0.017 0.000 2.253 226 L HA 0.368 4.704 4.340 -0.007 0.000 0.205 226 L C 1.374 178.254 176.870 0.017 0.000 1.078 226 L CA 0.117 54.965 54.840 0.014 0.000 0.805 226 L CB 0.007 42.067 42.059 0.002 0.000 0.963 226 L HN 0.751 nan 8.230 nan 0.000 0.459 227 G N -0.850 107.959 108.800 0.015 0.000 2.667 227 G HA2 0.512 4.467 3.960 -0.007 0.000 0.294 227 G HA3 0.512 4.467 3.960 -0.007 0.000 0.294 227 G C -1.487 173.418 174.900 0.008 0.000 1.467 227 G CA -0.071 45.034 45.100 0.009 0.000 0.852 227 G HN -0.016 nan 8.290 nan 0.000 0.521 228 S N -1.181 114.520 115.700 0.001 0.000 2.537 228 S HA 0.921 5.387 4.470 -0.007 0.000 0.271 228 S C -0.444 174.149 174.600 -0.011 0.000 1.148 228 S CA -0.281 57.918 58.200 -0.000 0.000 0.868 228 S CB 1.830 65.036 63.200 0.010 0.000 1.115 228 S HN 2.538 nan 8.310 nan 0.000 0.461 229 G N -0.152 108.639 108.800 -0.015 0.000 1.932 229 G HA2 0.645 4.601 3.960 -0.007 0.000 0.260 229 G HA3 0.645 4.601 3.960 -0.007 0.000 0.260 229 G C -0.662 174.235 174.900 -0.004 0.000 1.708 229 G CA -0.029 45.066 45.100 -0.007 0.000 0.912 229 G HN 1.335 nan 8.290 nan 0.000 0.710 233 E N 0.555 120.756 120.200 0.002 0.000 2.288 233 E HA 0.694 5.040 4.350 -0.007 0.000 0.268 233 E C -1.232 175.379 176.600 0.018 0.000 0.885 233 E CA -0.803 55.605 56.400 0.013 0.000 0.767 233 E CB 2.799 32.513 29.700 0.024 0.000 1.220 233 E HN 0.315 nan 8.360 nan 0.000 0.427 234 V N 3.583 123.509 119.914 0.019 0.000 2.487 234 V HA 0.429 4.545 4.120 -0.007 0.000 0.298 234 V C -0.463 175.640 176.094 0.015 0.000 1.028 234 V CA -0.731 61.579 62.300 0.016 0.000 0.860 234 V CB 1.661 33.490 31.823 0.009 0.000 0.991 234 V HN 0.589 nan 8.190 nan 0.000 0.427 235 K N 3.076 123.479 120.400 0.006 0.000 2.259 235 K HA 0.627 4.943 4.320 -0.007 0.000 0.249 235 K C -1.002 175.560 176.600 -0.063 0.000 0.942 235 K CA -1.030 55.251 56.287 -0.009 0.000 0.816 235 K CB 2.512 35.020 32.500 0.013 0.000 1.155 235 K HN 0.485 nan 8.250 nan 0.000 0.428 236 L N 2.105 123.278 121.223 -0.083 0.000 2.416 236 L HA 0.413 4.749 4.340 -0.007 0.000 0.272 236 L C -0.772 175.952 176.870 -0.242 0.000 1.161 236 L CA 0.717 55.451 54.840 -0.177 0.000 0.845 236 L CB 0.682 42.634 42.059 -0.178 0.000 1.119 236 L HN 0.789 nan 8.230 nan 0.000 0.464 237 A N 4.064 126.675 122.820 -0.348 0.000 2.569 237 A HA 0.798 5.114 4.320 -0.007 0.000 0.290 237 A C -1.602 175.702 177.584 -0.467 0.000 1.136 237 A CA -0.541 51.312 52.037 -0.307 0.000 0.710 237 A CB 0.911 19.814 19.000 -0.163 0.000 1.303 237 A HN 0.528 nan 8.150 nan 0.000 0.413 238 F N 0.496 120.505 119.950 0.097 0.000 2.467 238 F HA 0.438 4.961 4.527 -0.007 0.000 0.336 238 F C 0.496 176.401 175.800 0.175 0.000 1.123 238 F CA -0.294 57.772 58.000 0.109 0.000 0.964 238 F CB 2.029 41.062 39.000 0.054 0.000 1.136 238 F HN 0.692 nan 8.300 nan 0.000 0.447 239 E N 3.864 124.262 120.200 0.330 0.000 2.217 239 E HA 0.127 4.473 4.350 -0.007 0.000 0.279 239 E C 0.905 177.522 176.600 0.029 0.000 1.068 239 E CA -0.128 56.354 56.400 0.136 0.000 0.882 239 E CB 0.660 30.448 29.700 0.147 0.000 1.039 239 E HN 0.662 nan 8.360 nan 0.000 0.418 240 R N 3.582 124.028 120.500 -0.090 0.000 2.094 240 R HA -0.221 4.114 4.340 -0.007 0.000 0.239 240 R C 2.197 178.467 176.300 -0.049 0.000 1.137 240 R CA 2.007 58.071 56.100 -0.060 0.000 0.943 240 R CB -0.229 30.012 30.300 -0.098 0.000 0.850 240 R HN 0.495 nan 8.270 nan 0.000 0.433 241 K N 0.243 120.596 120.400 -0.078 0.000 2.127 241 K HA -0.183 4.133 4.320 -0.007 0.000 0.208 241 K C 1.721 178.313 176.600 -0.014 0.000 1.047 241 K CA 2.120 58.379 56.287 -0.046 0.000 0.927 241 K CB 0.008 32.475 32.500 -0.055 0.000 0.716 241 K HN 0.410 nan 8.250 nan 0.000 0.450 242 T N -4.168 110.390 114.554 0.006 0.000 2.971 242 T HA 0.085 4.431 4.350 -0.007 0.000 0.252 242 T C 1.050 175.778 174.700 0.047 0.000 1.022 242 T CA 0.297 62.414 62.100 0.028 0.000 0.980 242 T CB -0.285 68.609 68.868 0.043 0.000 1.044 242 T HN 0.353 nan 8.240 nan 0.000 0.501 243 C N 1.773 121.111 119.300 0.064 0.000 4.358 243 C HA -0.103 4.352 4.460 -0.007 0.000 0.287 243 C C 0.429 175.527 174.990 0.179 0.000 1.414 243 C CA 0.224 59.297 59.018 0.092 0.000 1.949 243 C CB -2.261 25.494 27.740 0.025 0.000 1.274 243 C HN 0.533 nan 8.230 nan 0.000 0.793 244 K N 0.741 121.248 120.400 0.179 0.000 2.087 244 K HA 0.488 4.803 4.320 -0.007 0.000 0.255 244 K C 0.184 176.906 176.600 0.204 0.000 0.988 244 K CA -0.209 56.185 56.287 0.179 0.000 0.915 244 K CB 0.809 33.373 32.500 0.107 0.000 1.043 244 K HN 0.432 nan 8.250 nan 0.000 0.457 245 K N 0.888 121.358 120.400 0.117 0.000 2.298 245 K HA 0.242 4.558 4.320 -0.007 0.000 0.280 245 K C 0.190 176.754 176.600 -0.060 0.000 1.032 245 K CA -0.474 55.759 56.287 -0.089 0.000 0.958 245 K CB 0.838 33.266 32.500 -0.120 0.000 0.978 245 K HN 0.411 nan 8.250 nan 0.000 0.472 246 V N -1.513 118.330 119.914 -0.117 0.000 3.141 246 V HA 0.884 5.000 4.120 -0.007 0.000 0.312 246 V C -0.942 175.082 176.094 -0.117 0.000 1.157 246 V CA -1.259 61.002 62.300 -0.066 0.000 1.041 246 V CB 1.803 33.621 31.823 -0.008 0.000 1.071 246 V HN 0.769 nan 8.190 nan 0.000 0.441 247 A N 1.680 124.452 122.820 -0.081 0.000 2.337 247 A HA 0.924 5.240 4.320 -0.007 0.000 0.329 247 A C -0.678 176.861 177.584 -0.076 0.000 1.146 247 A CA -0.747 51.244 52.037 -0.076 0.000 0.800 247 A CB 0.897 19.874 19.000 -0.038 0.000 1.220 247 A HN 0.910 nan 8.150 nan 0.000 0.472 248 I N 1.821 122.350 120.570 -0.068 0.000 2.439 248 I HA 0.293 4.458 4.170 -0.007 0.000 0.285 248 I C -0.047 176.085 176.117 0.025 0.000 1.021 248 I CA -0.399 60.881 61.300 -0.033 0.000 1.091 248 I CB 1.879 39.833 38.000 -0.077 0.000 1.242 248 I HN 0.670 nan 8.210 nan 0.000 0.439 249 K N 7.518 127.948 120.400 0.050 0.000 2.248 249 K HA 0.550 4.866 4.320 -0.007 0.000 0.281 249 K C -0.863 175.755 176.600 0.030 0.000 1.054 249 K CA -0.420 55.893 56.287 0.043 0.000 0.903 249 K CB 0.827 33.355 32.500 0.045 0.000 1.077 249 K HN 0.551 nan 8.250 nan 0.000 0.474 250 I N 6.877 127.433 120.570 -0.024 0.000 2.328 250 I HA 0.279 4.445 4.170 -0.007 0.000 0.287 250 I C -0.321 175.735 176.117 -0.100 0.000 1.012 250 I CA -0.647 60.551 61.300 -0.169 0.000 1.195 250 I CB 0.978 38.873 38.000 -0.176 0.000 1.350 250 I HN 0.413 nan 8.210 nan 0.000 0.464 251 I N 5.620 126.152 120.570 -0.063 0.000 2.330 251 I HA 0.199 4.365 4.170 -0.007 0.000 0.289 251 I C 0.604 176.760 176.117 0.065 0.000 1.001 251 I CA -0.495 60.822 61.300 0.028 0.000 1.193 251 I CB 1.539 39.580 38.000 0.067 0.000 1.345 251 I HN 0.597 nan 8.210 nan 0.000 0.461 252 S N 5.758 121.472 115.700 0.025 0.000 2.531 252 S HA 0.287 4.753 4.470 -0.007 0.000 0.279 252 S C 0.082 174.727 174.600 0.075 0.000 1.305 252 S CA -0.661 57.548 58.200 0.015 0.000 1.058 252 S CB 0.848 64.049 63.200 0.001 0.000 0.899 252 S HN 0.524 nan 8.310 nan 0.000 0.493 268 L N 0.285 121.489 121.223 -0.032 0.000 2.131 268 L HA 0.069 4.404 4.340 -0.007 0.000 0.206 268 L C 2.018 178.826 176.870 -0.103 0.000 1.087 268 L CA 2.961 57.770 54.840 -0.052 0.000 0.767 268 L CB -2.003 40.039 42.059 -0.029 0.000 0.917 268 L HN 0.541 nan 8.230 nan 0.000 0.441 269 N N 0.154 118.783 118.700 -0.119 0.000 2.096 269 N HA -0.185 4.551 4.740 -0.007 0.000 0.195 269 N C 1.710 177.094 175.510 -0.209 0.000 1.017 269 N CA 1.745 54.699 53.050 -0.161 0.000 0.870 269 N CB -0.434 37.945 38.487 -0.179 0.000 1.024 269 N HN 0.437 nan 8.380 nan 0.000 0.434 270 V N 0.324 120.063 119.914 -0.292 0.000 2.346 270 V HA -0.094 4.022 4.120 -0.007 0.000 0.244 270 V C 2.572 178.446 176.094 -0.368 0.000 1.037 270 V CA 2.205 64.258 62.300 -0.413 0.000 1.029 270 V CB -1.093 30.241 31.823 -0.814 0.000 0.663 270 V HN 0.514 nan 8.190 nan 0.000 0.454 271 E N -0.210 119.825 120.200 -0.275 0.000 2.110 271 E HA -0.293 4.052 4.350 -0.007 0.000 0.193 271 E C 2.186 178.669 176.600 -0.195 0.000 0.988 271 E CA 2.104 58.370 56.400 -0.222 0.000 0.804 271 E CB -1.292 28.346 29.700 -0.103 0.000 0.745 271 E HN 0.604 nan 8.360 nan 0.000 0.458 272 T N -0.225 114.235 114.554 -0.156 0.000 2.652 272 T HA -0.159 4.187 4.350 -0.007 0.000 0.267 272 T C 2.027 176.642 174.700 -0.141 0.000 1.039 272 T CA 1.515 63.541 62.100 -0.123 0.000 1.153 272 T CB -0.268 68.544 68.868 -0.095 0.000 0.863 272 T HN 0.661 nan 8.240 nan 0.000 0.428 273 E N 0.113 120.216 120.200 -0.160 0.000 2.058 273 E HA -0.145 4.201 4.350 -0.007 0.000 0.194 273 E C 2.142 178.619 176.600 -0.205 0.000 0.997 273 E CA 1.057 57.372 56.400 -0.142 0.000 0.801 273 E CB -0.070 29.553 29.700 -0.127 0.000 0.746 273 E HN 0.290 nan 8.360 nan 0.000 0.450 274 I N 1.419 121.813 120.570 -0.292 0.000 2.127 274 I HA -0.253 3.913 4.170 -0.007 0.000 0.241 274 I C 2.837 178.803 176.117 -0.251 0.000 1.075 274 I CA 2.044 63.132 61.300 -0.353 0.000 1.334 274 I CB -1.939 35.699 38.000 -0.604 0.000 1.040 274 I HN 0.314 nan 8.210 nan 0.000 0.405 275 E N 1.216 121.289 120.200 -0.211 0.000 2.077 275 E HA -0.172 4.174 4.350 -0.007 0.000 0.193 275 E C 2.196 178.712 176.600 -0.139 0.000 0.989 275 E CA 1.463 57.773 56.400 -0.150 0.000 0.800 275 E CB -0.856 28.774 29.700 -0.118 0.000 0.746 275 E HN 0.537 nan 8.360 nan 0.000 0.452 276 I N 0.036 120.515 120.570 -0.152 0.000 2.127 276 I HA -0.256 3.909 4.170 -0.007 0.000 0.241 276 I C 2.826 178.801 176.117 -0.236 0.000 1.075 276 I CA 1.417 62.614 61.300 -0.172 0.000 1.334 276 I CB -0.287 37.612 38.000 -0.168 0.000 1.040 276 I HN 0.240 nan 8.210 nan 0.000 0.405 277 L N 0.467 121.525 121.223 -0.276 0.000 2.042 277 L HA -0.241 4.095 4.340 -0.007 0.000 0.210 277 L C 2.569 179.337 176.870 -0.170 0.000 1.076 277 L CA 1.566 56.240 54.840 -0.277 0.000 0.749 277 L CB -0.553 41.370 42.059 -0.228 0.000 0.893 277 L HN 0.179 nan 8.230 nan 0.000 0.432 278 K N 0.222 120.538 120.400 -0.141 0.000 2.097 278 K HA -0.195 4.121 4.320 -0.007 0.000 0.206 278 K C 2.437 178.997 176.600 -0.068 0.000 1.049 278 K CA 1.780 58.010 56.287 -0.094 0.000 0.933 278 K CB -0.205 32.241 32.500 -0.090 0.000 0.717 278 K HN 0.321 nan 8.250 nan 0.000 0.442 279 K N 1.073 121.429 120.400 -0.073 0.000 2.305 279 K HA 0.100 4.416 4.320 -0.007 0.000 0.199 279 K C 0.927 177.529 176.600 0.003 0.000 1.047 279 K CA 0.599 56.863 56.287 -0.038 0.000 0.976 279 K CB -0.419 32.053 32.500 -0.047 0.000 0.765 279 K HN 0.053 nan 8.250 nan 0.000 0.474 280 L N 1.214 122.430 121.223 -0.010 0.000 2.350 280 L HA 0.375 4.710 4.340 -0.007 0.000 0.275 280 L C -0.353 176.557 176.870 0.068 0.000 1.099 280 L CA -0.800 54.098 54.840 0.097 0.000 0.808 280 L CB 1.379 43.459 42.059 0.035 0.000 1.149 280 L HN 0.368 nan 8.230 nan 0.000 0.442 281 N N 1.862 120.628 118.700 0.111 0.000 2.685 281 N HA 0.239 4.975 4.740 -0.007 0.000 0.252 281 N C -1.379 174.007 175.510 -0.205 0.000 1.261 281 N CA -0.338 52.697 53.050 -0.025 0.000 0.768 281 N CB 0.474 38.973 38.487 0.020 0.000 1.304 281 N HN 0.574 nan 8.380 nan 0.000 0.536 282 H N 2.315 121.152 119.070 -0.389 0.000 2.996 282 H HA 0.375 4.927 4.556 -0.007 0.000 0.368 282 H C -2.260 172.932 175.328 -0.226 0.000 1.185 282 H CA -1.492 54.263 56.048 -0.489 0.000 1.160 282 H CB 2.554 31.738 29.762 -0.964 0.000 1.820 282 H HN 0.193 nan 8.280 nan 0.000 0.547 283 P HA -0.038 nan 4.420 nan 0.000 0.219 283 P C 0.622 177.937 177.300 0.024 0.000 1.146 283 P CA 1.050 64.037 63.100 -0.188 0.000 0.808 283 P CB 0.204 31.768 31.700 -0.226 0.000 0.779 284 C N -0.758 118.680 119.300 0.231 0.000 2.563 284 C HA 0.406 4.862 4.460 -0.007 0.000 0.307 284 C C 0.703 175.786 174.990 0.155 0.000 1.371 284 C CA -0.479 58.660 59.018 0.203 0.000 1.772 284 C CB -1.477 26.375 27.740 0.187 0.000 2.283 284 C HN 0.109 nan 8.230 nan 0.000 0.570 285 I N 0.892 121.547 120.570 0.142 0.000 2.466 285 I HA 0.310 4.476 4.170 -0.007 0.000 0.289 285 I C -0.240 175.928 176.117 0.084 0.000 1.026 285 I CA -0.738 60.639 61.300 0.130 0.000 1.078 285 I CB 1.518 39.579 38.000 0.103 0.000 1.249 285 I HN -0.059 nan 8.210 nan 0.000 0.429 286 I N 6.850 127.493 120.570 0.122 0.000 2.845 286 I HA -0.068 4.098 4.170 -0.007 0.000 0.296 286 I C 0.102 176.230 176.117 0.018 0.000 1.216 286 I CA 0.818 62.164 61.300 0.077 0.000 1.438 286 I CB 0.010 38.082 38.000 0.119 0.000 1.342 286 I HN 0.461 nan 8.210 nan 0.000 0.577 287 K N 7.472 127.875 120.400 0.005 0.000 2.182 287 K HA 0.462 4.777 4.320 -0.007 0.000 0.262 287 K C -0.540 176.054 176.600 -0.009 0.000 0.957 287 K CA -0.855 55.422 56.287 -0.016 0.000 0.842 287 K CB 1.719 34.210 32.500 -0.015 0.000 1.099 287 K HN 0.588 nan 8.250 nan 0.000 0.438 288 I N 2.846 123.402 120.570 -0.024 0.000 2.428 288 I HA 0.067 4.232 4.170 -0.007 0.000 0.289 288 I C 0.364 176.485 176.117 0.006 0.000 1.019 288 I CA 0.113 61.406 61.300 -0.011 0.000 1.351 288 I CB 0.681 38.658 38.000 -0.038 0.000 1.412 288 I HN 0.671 nan 8.210 nan 0.000 0.513 289 K N 4.408 124.826 120.400 0.028 0.000 2.350 289 K HA 0.255 4.571 4.320 -0.007 0.000 0.196 289 K C 0.005 176.644 176.600 0.065 0.000 1.084 289 K CA -0.074 56.245 56.287 0.052 0.000 0.967 289 K CB 0.355 32.902 32.500 0.078 0.000 0.950 289 K HN 0.549 nan 8.250 nan 0.000 0.512 290 N N -0.656 118.077 118.700 0.055 0.000 3.127 290 N HA 0.271 5.007 4.740 -0.007 0.000 0.239 290 N C -2.109 173.414 175.510 0.021 0.000 1.407 290 N CA -0.616 52.439 53.050 0.008 0.000 0.891 290 N CB 1.542 40.075 38.487 0.077 0.000 1.447 290 N HN -0.056 nan 8.380 nan 0.000 0.507 291 F N 1.327 121.046 119.950 -0.385 0.000 2.615 291 F HA 0.671 5.193 4.527 -0.007 0.000 0.312 291 F C -1.855 173.629 175.800 -0.526 0.000 1.119 291 F CA -0.630 57.211 58.000 -0.265 0.000 0.979 291 F CB 1.030 39.963 39.000 -0.111 0.000 1.266 291 F HN 0.333 nan 8.300 nan 0.000 0.444 292 F N 4.088 123.651 119.950 -0.645 0.000 2.507 292 F HA 0.290 4.812 4.527 -0.007 0.000 0.328 292 F C -0.648 174.724 175.800 -0.714 0.000 1.136 292 F CA -0.850 56.826 58.000 -0.540 0.000 0.930 292 F CB 1.500 40.391 39.000 -0.183 0.000 1.166 292 F HN 0.330 nan 8.300 nan 0.000 0.436 293 D N 3.081 123.202 120.400 -0.465 0.000 2.443 293 D HA 0.658 5.294 4.640 -0.007 0.000 0.221 293 D C -0.516 175.715 176.300 -0.116 0.000 1.097 293 D CA 0.208 54.047 54.000 -0.269 0.000 0.865 293 D CB 0.901 41.657 40.800 -0.073 0.000 1.034 293 D HN 0.647 nan 8.370 nan 0.000 0.511 294 A N 2.759 125.513 122.820 -0.109 0.000 3.886 294 A HA 0.659 4.975 4.320 -0.007 0.000 0.217 294 A C 1.354 178.893 177.584 -0.074 0.000 0.876 294 A CA 0.331 52.351 52.037 -0.028 0.000 0.726 294 A CB -0.509 18.542 19.000 0.084 0.000 1.479 294 A HN 0.276 nan 8.150 nan 0.000 0.792 295 E N -0.477 119.722 120.200 -0.001 0.000 2.209 295 E HA 0.044 4.390 4.350 -0.007 0.000 0.196 295 E C 0.059 176.621 176.600 -0.063 0.000 0.993 295 E CA 1.923 58.310 56.400 -0.022 0.000 0.819 295 E CB -0.484 29.226 29.700 0.016 0.000 0.745 295 E HN 0.579 nan 8.360 nan 0.000 0.477 296 D N -3.324 117.052 120.400 -0.039 0.000 2.566 296 D HA 0.492 5.128 4.640 -0.007 0.000 0.254 296 D C -1.204 174.938 176.300 -0.263 0.000 1.090 296 D CA -0.749 53.143 54.000 -0.179 0.000 1.034 296 D CB 0.687 41.354 40.800 -0.221 0.000 1.434 296 D HN 0.283 nan 8.370 nan 0.000 0.509 297 Y N 0.153 120.360 120.300 -0.155 0.000 2.308 297 Y HA 0.391 4.937 4.550 -0.007 0.000 0.329 297 Y C -0.461 175.293 175.900 -0.244 0.000 1.111 297 Y CA -0.243 57.826 58.100 -0.052 0.000 1.179 297 Y CB 0.861 39.383 38.460 0.102 0.000 1.201 297 Y HN 0.147 nan 8.280 nan 0.000 0.483 298 Y N 3.908 124.341 120.300 0.222 0.000 2.332 298 Y HA 0.469 5.014 4.550 -0.007 0.000 0.326 298 Y C -0.529 175.535 175.900 0.274 0.000 0.978 298 Y CA -0.877 57.342 58.100 0.198 0.000 1.205 298 Y CB 0.924 39.476 38.460 0.154 0.000 1.131 298 Y HN 0.368 nan 8.280 nan 0.000 0.462 299 I N 4.425 125.202 120.570 0.346 0.000 2.339 299 I HA 0.399 4.564 4.170 -0.007 0.000 0.290 299 I C -0.678 175.532 176.117 0.155 0.000 0.994 299 I CA -1.061 60.418 61.300 0.299 0.000 1.191 299 I CB 1.285 39.412 38.000 0.211 0.000 1.343 299 I HN 0.211 nan 8.210 nan 0.000 0.458 300 V N 7.789 127.768 119.914 0.109 0.000 2.407 300 V HA 0.486 4.602 4.120 -0.007 0.000 0.278 300 V C 0.005 176.105 176.094 0.010 0.000 1.037 300 V CA -0.332 61.962 62.300 -0.010 0.000 0.900 300 V CB 1.302 33.055 31.823 -0.116 0.000 0.983 300 V HN 0.479 nan 8.190 nan 0.000 0.459 301 L N 3.453 124.673 121.223 -0.005 0.000 2.359 301 L HA 0.544 4.880 4.340 -0.007 0.000 0.256 301 L C 0.167 177.040 176.870 0.004 0.000 1.026 301 L CA -0.893 53.953 54.840 0.010 0.000 0.828 301 L CB 1.721 43.791 42.059 0.019 0.000 1.406 301 L HN 0.756 nan 8.230 nan 0.000 0.413 302 E N 1.140 121.347 120.200 0.013 0.000 2.465 302 E HA 0.169 4.515 4.350 -0.007 0.000 0.260 302 E C -0.649 175.952 176.600 0.002 0.000 0.980 302 E CA -0.524 55.882 56.400 0.011 0.000 0.927 302 E CB 0.860 30.567 29.700 0.012 0.000 0.934 302 E HN 0.382 nan 8.360 nan 0.000 0.459 303 L N 3.895 125.113 121.223 -0.007 0.000 2.367 303 L HA 0.153 4.489 4.340 -0.007 0.000 0.275 303 L C -0.498 176.369 176.870 -0.004 0.000 1.129 303 L CA 0.043 54.873 54.840 -0.017 0.000 0.839 303 L CB 0.900 42.936 42.059 -0.038 0.000 1.133 303 L HN 0.648 nan 8.230 nan 0.000 0.453 304 M N 4.927 124.526 119.600 -0.002 0.000 2.103 304 M HA 0.242 4.717 4.480 -0.007 0.000 0.350 304 M C 0.807 177.110 176.300 0.005 0.000 1.100 304 M CA 0.142 55.444 55.300 0.004 0.000 1.042 304 M CB 0.637 33.241 32.600 0.008 0.000 1.368 304 M HN 0.676 nan 8.290 nan 0.000 0.404 305 E N 1.351 121.555 120.200 0.007 0.000 2.347 305 E HA -0.056 4.290 4.350 -0.007 0.000 0.196 305 E C 1.707 178.319 176.600 0.019 0.000 1.008 305 E CA 0.812 57.219 56.400 0.011 0.000 0.852 305 E CB 0.277 29.987 29.700 0.016 0.000 0.783 305 E HN 0.939 nan 8.360 nan 0.000 0.505 306 G N 0.779 109.590 108.800 0.019 0.000 2.650 306 G HA2 0.181 4.137 3.960 -0.007 0.000 0.214 306 G HA3 0.181 4.137 3.960 -0.007 0.000 0.214 306 G C 0.837 175.753 174.900 0.027 0.000 1.136 306 G CA 0.273 45.388 45.100 0.024 0.000 0.789 306 G HN 0.457 nan 8.290 nan 0.000 0.536 307 G N -0.024 108.790 108.800 0.023 0.000 2.693 307 G HA2 -0.206 3.749 3.960 -0.007 0.000 0.226 307 G HA3 -0.206 3.749 3.960 -0.007 0.000 0.226 307 G C -0.316 174.605 174.900 0.037 0.000 1.354 307 G CA -0.253 44.867 45.100 0.033 0.000 0.873 307 G HN 0.505 nan 8.290 nan 0.000 0.562 308 E N -0.297 119.942 120.200 0.065 0.000 2.366 308 E HA 0.364 4.710 4.350 -0.007 0.000 0.266 308 E C 1.391 178.053 176.600 0.104 0.000 1.051 308 E CA -0.448 56.005 56.400 0.088 0.000 0.884 308 E CB 1.443 31.220 29.700 0.129 0.000 1.006 308 E HN 0.522 nan 8.360 nan 0.000 0.417 309 L N 3.461 124.734 121.223 0.084 0.000 2.191 309 L HA -0.147 4.188 4.340 -0.007 0.000 0.212 309 L C 1.703 178.652 176.870 0.132 0.000 1.103 309 L CA 1.469 56.358 54.840 0.082 0.000 0.769 309 L CB -0.512 41.580 42.059 0.056 0.000 0.908 309 L HN 0.695 nan 8.230 nan 0.000 0.438 310 F N 0.754 120.720 119.950 0.026 0.000 2.063 310 F HA -0.336 4.186 4.527 -0.007 0.000 0.298 310 F C 2.104 177.922 175.800 0.031 0.000 1.109 310 F CA 2.301 60.319 58.000 0.029 0.000 1.212 310 F CB -0.411 38.604 39.000 0.025 0.000 0.973 310 F HN 0.220 nan 8.300 nan 0.000 0.480 311 D N 0.093 120.600 120.400 0.177 0.000 2.221 311 D HA -0.138 4.497 4.640 -0.007 0.000 0.204 311 D C 1.966 178.252 176.300 -0.024 0.000 0.982 311 D CA 0.925 54.965 54.000 0.067 0.000 0.857 311 D CB -0.254 40.623 40.800 0.128 0.000 0.934 311 D HN 0.244 nan 8.370 nan 0.000 0.475 312 K N 0.235 120.635 120.400 0.000 0.000 2.486 312 K HA 0.031 4.347 4.320 -0.007 0.000 0.194 312 K C 1.609 178.180 176.600 -0.048 0.000 1.033 312 K CA 0.252 56.544 56.287 0.008 0.000 1.004 312 K CB 0.398 32.951 32.500 0.089 0.000 0.798 312 K HN 0.273 nan 8.250 nan 0.000 0.495 313 V N -3.739 116.096 119.914 -0.132 0.000 3.398 313 V HA 0.270 4.385 4.120 -0.007 0.000 0.298 313 V C 0.653 176.595 176.094 -0.254 0.000 1.496 313 V CA -0.579 61.625 62.300 -0.159 0.000 1.044 313 V CB 0.352 32.103 31.823 -0.121 0.000 0.880 313 V HN -0.171 nan 8.190 nan 0.000 0.443 314 V N 2.701 122.389 119.914 -0.377 0.000 2.924 314 V HA 0.595 4.710 4.120 -0.007 0.000 0.305 314 V C 1.557 177.536 176.094 -0.192 0.000 1.073 314 V CA 1.466 63.521 62.300 -0.409 0.000 1.098 314 V CB 0.721 32.225 31.823 -0.530 0.000 1.000 314 V HN 1.544 nan 8.190 nan 0.000 0.484 315 G N 5.490 114.207 108.800 -0.140 0.000 2.338 315 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.296 315 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.296 315 G C 0.398 175.251 174.900 -0.078 0.000 1.040 315 G CA 0.578 45.628 45.100 -0.085 0.000 1.004 315 G HN 1.320 nan 8.290 nan 0.000 0.509 316 N N -1.973 116.680 118.700 -0.079 0.000 2.713 316 N HA -0.175 4.561 4.740 -0.007 0.000 0.251 316 N C 0.718 176.182 175.510 -0.077 0.000 1.117 316 N CA 2.016 55.028 53.050 -0.064 0.000 0.770 316 N CB -0.609 37.843 38.487 -0.058 0.000 1.137 316 N HN 0.860 nan 8.380 nan 0.000 0.566 317 K N 1.221 121.569 120.400 -0.086 0.000 2.414 317 K HA 0.153 4.469 4.320 -0.007 0.000 0.272 317 K C 0.855 177.400 176.600 -0.091 0.000 0.993 317 K CA 0.337 56.576 56.287 -0.081 0.000 0.964 317 K CB 0.525 32.980 32.500 -0.075 0.000 0.925 317 K HN 0.288 nan 8.250 nan 0.000 0.487 318 R N 2.034 122.480 120.500 -0.090 0.000 2.651 318 R HA 0.396 4.732 4.340 -0.007 0.000 0.278 318 R C -1.108 175.137 176.300 -0.092 0.000 1.010 318 R CA -0.952 55.082 56.100 -0.110 0.000 0.896 318 R CB 0.644 30.853 30.300 -0.152 0.000 1.211 318 R HN 0.307 nan 8.270 nan 0.000 0.456 319 L N 1.977 123.146 121.223 -0.090 0.000 2.399 319 L HA 0.400 4.735 4.340 -0.007 0.000 0.266 319 L C 0.373 177.184 176.870 -0.097 0.000 1.114 319 L CA -0.974 53.814 54.840 -0.086 0.000 0.804 319 L CB 0.627 42.632 42.059 -0.091 0.000 1.146 319 L HN 0.471 nan 8.230 nan 0.000 0.451 320 K N 1.321 121.667 120.400 -0.090 0.000 2.524 320 K HA -0.124 4.192 4.320 -0.007 0.000 0.279 320 K C 1.022 177.586 176.600 -0.060 0.000 0.993 320 K CA 0.245 56.488 56.287 -0.074 0.000 1.030 320 K CB 0.547 33.006 32.500 -0.069 0.000 0.891 320 K HN 0.637 nan 8.250 nan 0.000 0.488 321 E N 2.720 122.908 120.200 -0.020 0.000 2.187 321 E HA -0.291 4.054 4.350 -0.007 0.000 0.199 321 E C 1.547 178.198 176.600 0.085 0.000 1.004 321 E CA 1.672 58.115 56.400 0.072 0.000 0.813 321 E CB 0.049 29.823 29.700 0.123 0.000 0.736 321 E HN 0.703 nan 8.360 nan 0.000 0.468 322 A N -0.132 122.681 122.820 -0.011 0.000 2.016 322 A HA -0.062 4.254 4.320 -0.007 0.000 0.217 322 A C 2.285 179.788 177.584 -0.135 0.000 1.162 322 A CA 1.479 53.470 52.037 -0.076 0.000 0.662 322 A CB -0.455 18.502 19.000 -0.073 0.000 0.812 322 A HN 0.327 nan 8.150 nan 0.000 0.450 323 T N -0.754 113.697 114.554 -0.172 0.000 2.770 323 T HA -0.150 4.196 4.350 -0.007 0.000 0.263 323 T C 1.912 176.357 174.700 -0.424 0.000 1.039 323 T CA 1.457 63.337 62.100 -0.367 0.000 1.142 323 T CB -0.646 67.977 68.868 -0.408 0.000 0.868 323 T HN 0.567 nan 8.240 nan 0.000 0.435 324 C N 1.521 120.721 119.300 -0.166 0.000 2.391 324 C HA -0.125 4.331 4.460 -0.007 0.000 0.276 324 C C 2.739 177.843 174.990 0.191 0.000 1.217 324 C CA 0.851 59.910 59.018 0.067 0.000 1.766 324 C CB -0.801 27.050 27.740 0.185 0.000 2.046 324 C HN 0.571 nan 8.230 nan 0.000 0.475 325 K N 0.129 120.536 120.400 0.011 0.000 2.025 325 K HA -0.151 4.165 4.320 -0.007 0.000 0.207 325 K C 2.003 178.559 176.600 -0.072 0.000 1.049 325 K CA 1.226 57.328 56.287 -0.310 0.000 0.933 325 K CB -0.347 31.708 32.500 -0.742 0.000 0.714 325 K HN 0.360 nan 8.250 nan 0.000 0.438 326 L N 0.747 121.936 121.223 -0.056 0.000 2.017 326 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 326 L C 2.075 179.115 176.870 0.283 0.000 1.073 326 L CA 1.762 56.647 54.840 0.074 0.000 0.745 326 L CB -0.791 41.297 42.059 0.050 0.000 0.894 326 L HN 0.207 nan 8.230 nan 0.000 0.432 327 Y N -1.046 119.325 120.300 0.119 0.000 2.114 327 Y HA -0.257 4.289 4.550 -0.007 0.000 0.284 327 Y C 2.575 178.566 175.900 0.151 0.000 1.143 327 Y CA 1.288 59.465 58.100 0.128 0.000 1.135 327 Y CB -1.465 37.079 38.460 0.139 0.000 0.980 327 Y HN 0.260 nan 8.280 nan 0.000 0.499 328 F N -0.475 119.627 119.950 0.253 0.000 2.171 328 F HA -0.253 4.270 4.527 -0.007 0.000 0.300 328 F C 2.504 178.386 175.800 0.137 0.000 1.090 328 F CA 1.020 59.140 58.000 0.200 0.000 1.293 328 F CB -0.851 38.335 39.000 0.310 0.000 1.013 328 F HN 0.079 nan 8.300 nan 0.000 0.486 329 Y N 1.195 121.489 120.300 -0.011 0.000 2.145 329 Y HA -0.274 4.271 4.550 -0.008 0.000 0.286 329 Y C 2.414 178.139 175.900 -0.293 0.000 1.145 329 Y CA 2.250 60.243 58.100 -0.178 0.000 1.148 329 Y CB -0.835 37.508 38.460 -0.196 0.000 0.981 329 Y HN 0.205 nan 8.280 nan 0.000 0.507 330 Q N -0.523 119.092 119.800 -0.310 0.000 2.084 330 Q HA -0.221 4.115 4.340 -0.007 0.000 0.202 330 Q C 2.357 178.171 176.000 -0.309 0.000 0.978 330 Q CA 2.040 57.603 55.803 -0.400 0.000 0.844 330 Q CB -0.259 28.389 28.738 -0.150 0.000 0.898 330 Q HN 0.551 nan 8.270 nan 0.000 0.426 331 M N -0.097 119.346 119.600 -0.261 0.000 2.108 331 M HA -0.198 4.278 4.480 -0.007 0.000 0.261 331 M C 1.919 177.982 176.300 -0.396 0.000 1.066 331 M CA 1.081 56.208 55.300 -0.288 0.000 1.107 331 M CB -0.227 32.214 32.600 -0.266 0.000 1.356 331 M HN 0.194 nan 8.290 nan 0.000 0.406 332 L N 0.347 121.249 121.223 -0.534 0.000 2.017 332 L HA -0.136 4.200 4.340 -0.007 0.000 0.208 332 L C 2.228 178.876 176.870 -0.370 0.000 1.073 332 L CA 1.762 56.320 54.840 -0.470 0.000 0.745 332 L CB -1.037 40.748 42.059 -0.456 0.000 0.894 332 L HN 0.297 nan 8.230 nan 0.000 0.432 333 L N -1.190 119.770 121.223 -0.437 0.000 2.012 333 L HA -0.248 4.087 4.340 -0.007 0.000 0.210 333 L C 2.639 179.272 176.870 -0.395 0.000 1.073 333 L CA 1.380 56.004 54.840 -0.359 0.000 0.748 333 L CB -0.891 40.943 42.059 -0.374 0.000 0.891 333 L HN 0.285 nan 8.230 nan 0.000 0.431 334 A N -0.352 122.229 122.820 -0.398 0.000 1.877 334 A HA -0.147 4.168 4.320 -0.007 0.000 0.216 334 A C 2.294 179.727 177.584 -0.253 0.000 1.186 334 A CA 1.953 53.744 52.037 -0.411 0.000 0.620 334 A CB -0.839 18.047 19.000 -0.191 0.000 0.822 334 A HN 0.205 nan 8.150 nan 0.000 0.443 335 V N 0.106 119.856 119.914 -0.272 0.000 2.548 335 V HA -0.253 3.862 4.120 -0.007 0.000 0.249 335 V C 2.666 178.481 176.094 -0.465 0.000 1.055 335 V CA 2.022 64.114 62.300 -0.346 0.000 1.065 335 V CB -0.789 30.816 31.823 -0.364 0.000 0.681 335 V HN 0.778 nan 8.190 nan 0.000 0.462 336 Q N -0.377 119.235 119.800 -0.313 0.000 2.096 336 Q HA -0.293 4.043 4.340 -0.007 0.000 0.204 336 Q C 2.251 178.184 176.000 -0.111 0.000 0.982 336 Q CA 2.422 58.109 55.803 -0.193 0.000 0.850 336 Q CB -0.331 28.333 28.738 -0.123 0.000 0.901 336 Q HN 0.757 nan 8.270 nan 0.000 0.422 337 Y N 0.728 120.876 120.300 -0.252 0.000 2.181 337 Y HA -0.195 4.351 4.550 -0.007 0.000 0.288 337 Y C 1.793 177.633 175.900 -0.100 0.000 1.146 337 Y CA 1.536 59.523 58.100 -0.189 0.000 1.164 337 Y CB -0.175 38.061 38.460 -0.374 0.000 0.982 337 Y HN 0.103 nan 8.280 nan 0.000 0.515 338 L N -0.651 120.535 121.223 -0.061 0.000 2.012 338 L HA -0.295 4.040 4.340 -0.007 0.000 0.210 338 L C 2.454 179.338 176.870 0.024 0.000 1.073 338 L CA 2.009 56.841 54.840 -0.013 0.000 0.748 338 L CB -0.869 41.261 42.059 0.118 0.000 0.891 338 L HN 0.389 nan 8.230 nan 0.000 0.431 339 H N -0.537 118.491 119.070 -0.070 0.000 2.353 339 H HA -0.163 4.389 4.556 -0.008 0.000 0.300 339 H C 2.190 177.450 175.328 -0.114 0.000 1.090 339 H CA 1.043 57.047 56.048 -0.074 0.000 1.327 339 H CB 0.138 29.868 29.762 -0.054 0.000 1.383 339 H HN 0.387 nan 8.280 nan 0.000 0.508 340 E N 0.604 120.790 120.200 -0.024 0.000 2.171 340 E HA -0.137 4.209 4.350 -0.007 0.000 0.197 340 E C 1.078 177.590 176.600 -0.147 0.000 0.997 340 E CA 0.734 57.078 56.400 -0.093 0.000 0.810 340 E CB 0.070 29.698 29.700 -0.121 0.000 0.738 340 E HN 0.435 nan 8.360 nan 0.000 0.467 341 N N -0.231 118.334 118.700 -0.224 0.000 2.295 341 N HA 0.036 4.772 4.740 -0.007 0.000 0.221 341 N C 0.288 175.728 175.510 -0.116 0.000 1.129 341 N CA 0.603 53.519 53.050 -0.223 0.000 0.836 341 N CB 1.233 39.485 38.487 -0.392 0.000 1.040 341 N HN 0.191 nan 8.380 nan 0.000 0.494 342 G N 1.436 110.194 108.800 -0.071 0.000 2.249 342 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.273 342 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.273 342 G C -0.078 174.814 174.900 -0.013 0.000 1.036 342 G CA 0.192 45.265 45.100 -0.044 0.000 0.824 342 G HN 0.358 nan 8.290 nan 0.000 0.504 343 I N -0.063 120.528 120.570 0.034 0.000 2.465 343 I HA 0.536 4.701 4.170 -0.007 0.000 0.291 343 I C 0.285 176.513 176.117 0.184 0.000 1.014 343 I CA -1.109 60.246 61.300 0.091 0.000 1.093 343 I CB 1.835 39.898 38.000 0.105 0.000 1.267 343 I HN -0.028 nan 8.210 nan 0.000 0.431 344 I N 5.066 125.722 120.570 0.144 0.000 2.378 344 I HA 0.217 4.383 4.170 -0.007 0.000 0.291 344 I C 1.144 177.371 176.117 0.183 0.000 0.992 344 I CA -0.511 60.897 61.300 0.179 0.000 1.154 344 I CB 1.462 39.504 38.000 0.070 0.000 1.315 344 I HN 0.699 nan 8.210 nan 0.000 0.448 345 H N 7.091 126.227 119.070 0.110 0.000 2.276 345 H HA 0.014 4.565 4.556 -0.007 0.000 0.301 345 H C 0.935 176.258 175.328 -0.008 0.000 1.073 345 H CA 1.979 58.015 56.048 -0.020 0.000 1.311 345 H CB 0.438 30.111 29.762 -0.149 0.000 1.379 345 H HN 0.620 nan 8.280 nan 0.000 0.494 346 R N -0.684 119.959 120.500 0.237 0.000 3.840 346 R HA -0.172 4.164 4.340 -0.007 0.000 0.464 346 R C -0.513 175.864 176.300 0.128 0.000 0.986 346 R CA 1.096 57.280 56.100 0.141 0.000 1.305 346 R CB -1.590 28.756 30.300 0.076 0.000 1.950 346 R HN 0.358 nan 8.270 nan 0.000 0.526 347 D N 0.227 120.820 120.400 0.322 0.000 2.914 347 D HA 0.236 4.872 4.640 -0.007 0.000 0.349 347 D C -0.601 175.785 176.300 0.143 0.000 1.540 347 D CA -0.196 53.910 54.000 0.177 0.000 0.778 347 D CB 0.419 41.286 40.800 0.112 0.000 1.213 347 D HN 0.098 nan 8.370 nan 0.000 0.451 348 L N 1.857 123.069 121.223 -0.017 0.000 2.410 348 L HA 0.316 4.651 4.340 -0.007 0.000 0.273 348 L C 0.499 177.346 176.870 -0.038 0.000 1.152 348 L CA 0.476 55.188 54.840 -0.214 0.000 0.855 348 L CB 0.389 42.313 42.059 -0.225 0.000 1.129 348 L HN 0.116 nan 8.230 nan 0.000 0.463 349 K N 2.096 122.477 120.400 -0.032 0.000 2.642 349 K HA 0.347 4.663 4.320 -0.007 0.000 0.290 349 K C -2.827 173.810 176.600 0.061 0.000 1.006 349 K CA -1.465 54.849 56.287 0.045 0.000 0.869 349 K CB 1.161 33.700 32.500 0.065 0.000 1.499 349 K HN -0.086 nan 8.250 nan 0.000 0.403 350 P HA -0.230 nan 4.420 nan 0.000 0.218 350 P C 0.499 177.898 177.300 0.166 0.000 1.146 350 P CA 1.312 64.508 63.100 0.159 0.000 0.813 350 P CB 0.091 31.930 31.700 0.231 0.000 0.778 351 E N -1.414 118.862 120.200 0.128 0.000 2.427 351 E HA -0.033 4.313 4.350 -0.007 0.000 0.196 351 E C 0.590 177.205 176.600 0.025 0.000 1.028 351 E CA 0.694 57.119 56.400 0.042 0.000 0.864 351 E CB -0.791 28.842 29.700 -0.112 0.000 0.813 351 E HN 0.300 nan 8.360 nan 0.000 0.514 352 N N 0.694 119.408 118.700 0.022 0.000 2.238 352 N HA 0.120 4.855 4.740 -0.007 0.000 0.222 352 N C -0.799 174.700 175.510 -0.017 0.000 1.133 352 N CA 0.015 53.069 53.050 0.008 0.000 0.854 352 N CB 1.476 39.964 38.487 0.003 0.000 1.041 352 N HN -0.070 nan 8.380 nan 0.000 0.510 353 V N 2.107 122.018 119.914 -0.004 0.000 2.378 353 V HA 0.428 4.544 4.120 -0.007 0.000 0.288 353 V C -0.062 176.021 176.094 -0.019 0.000 1.016 353 V CA -0.697 61.589 62.300 -0.024 0.000 0.840 353 V CB 1.811 33.618 31.823 -0.027 0.000 0.994 353 V HN 0.002 nan 8.190 nan 0.000 0.431 354 L N 5.339 126.547 121.223 -0.024 0.000 2.325 354 L HA 0.612 4.947 4.340 -0.007 0.000 0.278 354 L C -0.894 175.937 176.870 -0.065 0.000 1.023 354 L CA -0.893 53.933 54.840 -0.022 0.000 0.811 354 L CB 1.750 43.812 42.059 0.006 0.000 1.249 354 L HN 0.334 nan 8.230 nan 0.000 0.431 355 L N 1.170 122.354 121.223 -0.066 0.000 2.325 355 L HA 0.262 4.598 4.340 -0.007 0.000 0.279 355 L C 1.222 178.077 176.870 -0.025 0.000 1.054 355 L CA 0.256 55.046 54.840 -0.084 0.000 0.804 355 L CB 1.602 43.614 42.059 -0.079 0.000 1.200 355 L HN 0.758 nan 8.230 nan 0.000 0.436 356 S N -0.331 115.361 115.700 -0.012 0.000 2.470 356 S HA 0.087 4.553 4.470 -0.007 0.000 0.225 356 S C 0.722 175.332 174.600 0.017 0.000 1.006 356 S CA 0.428 58.633 58.200 0.007 0.000 0.934 356 S CB -0.070 63.138 63.200 0.014 0.000 0.778 356 S HN 0.735 nan 8.310 nan 0.000 0.517 357 S N -0.766 114.949 115.700 0.026 0.000 2.794 357 S HA 0.430 4.896 4.470 -0.007 0.000 0.299 357 S C 0.035 174.660 174.600 0.042 0.000 1.179 357 S CA -0.571 57.649 58.200 0.033 0.000 0.838 357 S CB 1.258 64.480 63.200 0.036 0.000 1.206 357 S HN -0.032 nan 8.310 nan 0.000 0.523 358 Q N 0.216 120.042 119.800 0.043 0.000 2.403 358 Q HA 0.253 4.589 4.340 -0.007 0.000 0.203 358 Q C -0.045 175.990 176.000 0.058 0.000 0.932 358 Q CA 0.313 56.145 55.803 0.048 0.000 0.945 358 Q CB -0.378 28.384 28.738 0.040 0.000 1.045 358 Q HN 0.652 nan 8.270 nan 0.000 0.511 359 E N 0.301 120.538 120.200 0.062 0.000 2.390 359 E HA -0.001 4.344 4.350 -0.007 0.000 0.261 359 E C 0.981 177.644 176.600 0.104 0.000 1.076 359 E CA 0.120 56.561 56.400 0.069 0.000 0.905 359 E CB 0.912 30.650 29.700 0.062 0.000 0.984 359 E HN 0.231 nan 8.360 nan 0.000 0.427 360 E N 1.247 121.503 120.200 0.093 0.000 2.216 360 E HA -0.106 4.240 4.350 -0.007 0.000 0.192 360 E C -0.460 176.226 176.600 0.144 0.000 0.988 360 E CA 0.640 57.107 56.400 0.111 0.000 0.834 360 E CB 0.101 29.825 29.700 0.040 0.000 0.772 360 E HN 0.347 nan 8.360 nan 0.000 0.479 361 D N 0.482 120.952 120.400 0.118 0.000 2.473 361 D HA 0.322 4.958 4.640 -0.007 0.000 0.226 361 D C -0.275 176.125 176.300 0.166 0.000 1.089 361 D CA -0.051 54.032 54.000 0.138 0.000 0.883 361 D CB 0.288 41.132 40.800 0.073 0.000 1.029 361 D HN 0.488 nan 8.370 nan 0.000 0.517 362 C N 0.262 119.711 119.300 0.250 0.000 3.259 362 C HA 0.658 5.113 4.460 -0.007 0.000 0.328 362 C C -0.224 174.873 174.990 0.178 0.000 1.425 362 C CA -1.130 57.987 59.018 0.166 0.000 1.465 362 C CB 0.393 28.198 27.740 0.110 0.000 1.890 362 C HN 0.369 nan 8.230 nan 0.000 0.450 363 L N 1.935 123.225 121.223 0.111 0.000 2.349 363 L HA 0.529 4.864 4.340 -0.007 0.000 0.275 363 L C 0.026 176.915 176.870 0.032 0.000 1.115 363 L CA -0.203 54.708 54.840 0.118 0.000 0.820 363 L CB 1.071 43.180 42.059 0.083 0.000 1.135 363 L HN 0.750 nan 8.230 nan 0.000 0.445 364 I N 0.478 121.058 120.570 0.017 0.000 2.607 364 I HA 0.561 4.727 4.170 -0.007 0.000 0.305 364 I C -0.782 175.333 176.117 -0.003 0.000 0.995 364 I CA -0.515 60.742 61.300 -0.071 0.000 1.148 364 I CB 1.609 39.492 38.000 -0.194 0.000 1.323 364 I HN 0.410 nan 8.210 nan 0.000 0.461 365 K N 5.329 125.724 120.400 -0.008 0.000 2.468 365 K HA 0.554 4.869 4.320 -0.007 0.000 0.252 365 K C -1.304 175.317 176.600 0.035 0.000 0.932 365 K CA -0.862 55.446 56.287 0.035 0.000 0.794 365 K CB 2.189 34.721 32.500 0.053 0.000 1.241 365 K HN 0.448 nan 8.250 nan 0.000 0.428 366 I N 2.905 123.512 120.570 0.062 0.000 2.529 366 I HA 0.089 4.254 4.170 -0.007 0.000 0.284 366 I C 1.055 177.292 176.117 0.199 0.000 1.082 366 I CA 0.308 61.640 61.300 0.054 0.000 1.406 366 I CB 0.405 38.423 38.000 0.030 0.000 1.405 366 I HN 0.792 nan 8.210 nan 0.000 0.548 367 T N 0.953 115.591 114.554 0.140 0.000 2.773 367 T HA 0.477 4.822 4.350 -0.007 0.000 0.278 367 T C -0.415 174.381 174.700 0.160 0.000 1.011 367 T CA -0.711 61.534 62.100 0.241 0.000 1.014 367 T CB 1.934 70.892 68.868 0.150 0.000 1.293 367 T HN 0.567 nan 8.240 nan 0.000 0.554 368 D N -0.374 120.144 120.400 0.196 0.000 3.515 368 D HA -0.152 4.484 4.640 -0.007 0.000 0.247 368 D C -0.796 175.404 176.300 -0.167 0.000 1.084 368 D CA 0.141 54.187 54.000 0.077 0.000 1.030 368 D CB -1.540 39.304 40.800 0.073 0.000 0.946 368 D HN 0.530 nan 8.370 nan 0.000 0.420 369 F N 0.252 120.122 119.950 -0.133 0.000 2.660 369 F HA 0.375 4.898 4.527 -0.007 0.000 0.297 369 F C 2.288 177.951 175.800 -0.228 0.000 1.132 369 F CA 0.239 58.083 58.000 -0.260 0.000 1.372 369 F CB 0.465 39.368 39.000 -0.161 0.000 1.003 369 F HN 0.353 nan 8.300 nan 0.000 0.524 370 G N -0.930 107.801 108.800 -0.115 0.000 2.448 370 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.219 370 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.219 370 G C 1.048 175.743 174.900 -0.341 0.000 1.127 370 G CA 0.728 45.688 45.100 -0.232 0.000 0.766 370 G HN 0.441 nan 8.290 nan 0.000 0.552 371 H N -0.314 118.679 119.070 -0.129 0.000 2.586 371 H HA 0.374 4.926 4.556 -0.007 0.000 0.273 371 H C 1.186 176.455 175.328 -0.098 0.000 0.997 371 H CA -0.231 55.759 56.048 -0.097 0.000 1.177 371 H CB 0.523 30.239 29.762 -0.077 0.000 1.471 371 H HN 0.158 nan 8.280 nan 0.000 0.538 372 S N 0.633 116.307 115.700 -0.044 0.000 2.580 372 S HA 0.202 4.667 4.470 -0.007 0.000 0.266 372 S C 0.241 174.853 174.600 0.020 0.000 1.354 372 S CA -0.367 57.829 58.200 -0.007 0.000 1.008 372 S CB 1.109 64.353 63.200 0.073 0.000 0.898 372 S HN 0.305 nan 8.310 nan 0.000 0.555 373 K N 1.516 121.937 120.400 0.036 0.000 2.501 373 K HA 0.511 4.826 4.320 -0.007 0.000 0.252 373 K C -1.490 175.122 176.600 0.020 0.000 0.934 373 K CA -0.697 55.602 56.287 0.020 0.000 0.797 373 K CB 0.838 33.349 32.500 0.018 0.000 1.270 373 K HN 0.609 nan 8.250 nan 0.000 0.431 374 I N 4.255 124.826 120.570 0.002 0.000 2.304 374 I HA 0.471 4.637 4.170 -0.007 0.000 0.291 374 I C 1.074 177.182 176.117 -0.015 0.000 1.018 374 I CA -0.543 60.753 61.300 -0.007 0.000 1.260 374 I CB 1.095 39.084 38.000 -0.017 0.000 1.390 374 I HN 0.782 nan 8.210 nan 0.000 0.475 379 S N 0.376 116.074 115.700 -0.003 0.000 2.436 379 S HA -0.020 4.445 4.470 -0.007 0.000 0.228 379 S C 1.912 176.513 174.600 0.002 0.000 1.014 379 S CA 0.889 59.089 58.200 -0.001 0.000 0.950 379 S CB -0.618 62.581 63.200 -0.001 0.000 0.784 379 S HN 0.741 nan 8.310 nan 0.000 0.504 380 L N 1.856 123.080 121.223 0.003 0.000 2.017 380 L HA 0.054 4.390 4.340 -0.007 0.000 0.208 380 L C 3.240 180.113 176.870 0.006 0.000 1.073 380 L CA 2.678 57.521 54.840 0.006 0.000 0.745 380 L CB -1.118 40.946 42.059 0.007 0.000 0.894 380 L HN 0.474 nan 8.230 nan 0.000 0.432 381 M N -1.242 118.361 119.600 0.004 0.000 2.080 381 M HA -0.228 4.248 4.480 -0.007 0.000 0.260 381 M C 2.600 178.902 176.300 0.004 0.000 1.068 381 M CA 2.734 58.036 55.300 0.003 0.000 1.109 381 M CB -1.933 30.667 32.600 -0.000 0.000 1.342 381 M HN 0.376 nan 8.290 nan 0.000 0.405 382 R N -0.354 120.148 120.500 0.003 0.000 2.096 382 R HA -0.097 4.238 4.340 -0.007 0.000 0.235 382 R C 2.399 178.704 176.300 0.007 0.000 1.127 382 R CA 1.869 57.971 56.100 0.004 0.000 0.968 382 R CB -1.970 28.331 30.300 0.002 0.000 0.861 382 R HN 0.891 nan 8.270 nan 0.000 0.440 383 T N 1.416 115.976 114.554 0.009 0.000 2.867 383 T HA 0.103 4.449 4.350 -0.007 0.000 0.268 383 T C 1.729 176.438 174.700 0.015 0.000 1.057 383 T CA 1.016 63.124 62.100 0.014 0.000 1.136 383 T CB -0.172 68.704 68.868 0.014 0.000 0.874 383 T HN 0.192 nan 8.240 nan 0.000 0.466 384 L N 0.174 121.404 121.223 0.012 0.000 2.376 384 L HA -0.009 4.327 4.340 -0.007 0.000 0.219 384 L C 2.503 179.379 176.870 0.011 0.000 1.133 384 L CA 0.355 55.202 54.840 0.011 0.000 0.816 384 L CB -0.490 41.575 42.059 0.009 0.000 0.933 384 L HN 0.377 nan 8.230 nan 0.000 0.449 385 C N 0.053 119.359 119.300 0.011 0.000 2.432 385 C HA 0.040 4.496 4.460 -0.007 0.000 0.280 385 C C 1.763 176.761 174.990 0.013 0.000 1.353 385 C CA 0.441 59.465 59.018 0.010 0.000 1.766 385 C CB -1.173 26.572 27.740 0.008 0.000 1.924 385 C HN 0.559 nan 8.230 nan 0.000 0.509 386 G N -0.753 108.058 108.800 0.018 0.000 2.642 386 G HA2 0.473 4.428 3.960 -0.007 0.000 0.291 386 G HA3 0.473 4.428 3.960 -0.007 0.000 0.291 386 G C -0.707 174.208 174.900 0.026 0.000 1.345 386 G CA -0.027 45.088 45.100 0.024 0.000 1.043 386 G HN 0.239 nan 8.290 nan 0.000 0.528 387 T N 1.539 116.114 114.554 0.034 0.000 2.856 387 T HA 0.394 4.739 4.350 -0.007 0.000 0.292 387 T C -1.652 173.069 174.700 0.035 0.000 0.980 387 T CA -0.566 61.550 62.100 0.027 0.000 1.091 387 T CB 1.693 70.575 68.868 0.023 0.000 0.936 387 T HN 0.236 nan 8.240 nan 0.000 0.503 388 P HA 0.139 nan 4.420 nan 0.000 0.255 388 P C 1.245 178.525 177.300 -0.033 0.000 1.301 388 P CA 0.030 63.135 63.100 0.008 0.000 0.817 388 P CB -0.187 31.510 31.700 -0.004 0.000 1.259 389 T N -0.740 113.765 114.554 -0.082 0.000 2.653 389 T HA -0.242 4.104 4.350 -0.007 0.000 0.267 389 T C 0.866 175.303 174.700 -0.438 0.000 1.037 389 T CA 1.843 63.765 62.100 -0.298 0.000 1.159 389 T CB -0.820 67.786 68.868 -0.438 0.000 0.859 389 T HN 0.293 nan 8.240 nan 0.000 0.449 390 Y N -0.445 119.854 120.300 -0.002 0.000 2.467 390 Y HA 0.482 5.028 4.550 -0.007 0.000 0.250 390 Y C 0.348 176.246 175.900 -0.003 0.000 1.155 390 Y CA -0.988 57.110 58.100 -0.003 0.000 1.249 390 Y CB 0.246 38.704 38.460 -0.002 0.000 1.146 390 Y HN 0.104 nan 8.280 nan 0.000 0.524 391 L N 1.533 122.810 121.223 0.090 0.000 2.360 391 L HA 0.545 4.881 4.340 -0.007 0.000 0.276 391 L C 0.522 177.410 176.870 0.030 0.000 1.121 391 L CA -0.704 54.170 54.840 0.058 0.000 0.845 391 L CB 0.168 42.251 42.059 0.039 0.000 1.143 391 L HN 0.150 nan 8.230 nan 0.000 0.452 392 A N 7.085 129.923 122.820 0.030 0.000 2.483 392 A HA 0.379 4.694 4.320 -0.007 0.000 0.238 392 A C -1.559 176.029 177.584 0.007 0.000 1.070 392 A CA -0.750 51.297 52.037 0.017 0.000 0.770 392 A CB -0.442 18.568 19.000 0.017 0.000 1.008 392 A HN 0.795 nan 8.150 nan 0.000 0.497 393 P HA -0.215 nan 4.420 nan 0.000 0.215 393 P C 1.305 178.603 177.300 -0.003 0.000 1.153 393 P CA 1.700 64.798 63.100 -0.003 0.000 0.853 393 P CB 0.036 31.732 31.700 -0.006 0.000 0.788 394 E N -0.016 120.183 120.200 -0.002 0.000 2.204 394 E HA -0.096 4.249 4.350 -0.007 0.000 0.195 394 E C 1.811 178.409 176.600 -0.002 0.000 0.990 394 E CA 1.188 57.586 56.400 -0.004 0.000 0.821 394 E CB -1.373 28.324 29.700 -0.005 0.000 0.750 394 E HN 0.110 nan 8.360 nan 0.000 0.477 395 V N 1.913 121.828 119.914 0.002 0.000 2.323 395 V HA -0.220 3.896 4.120 -0.007 0.000 0.244 395 V C 2.725 178.820 176.094 0.003 0.000 1.041 395 V CA 1.457 63.759 62.300 0.004 0.000 1.025 395 V CB -0.623 31.205 31.823 0.009 0.000 0.656 395 V HN 0.157 nan 8.190 nan 0.000 0.451 396 L N -0.155 121.069 121.223 0.002 0.000 2.079 396 L HA -0.160 4.176 4.340 -0.007 0.000 0.210 396 L C 2.466 179.334 176.870 -0.003 0.000 1.081 396 L CA 1.125 55.965 54.840 0.000 0.000 0.752 396 L CB -0.726 41.332 42.059 -0.002 0.000 0.896 396 L HN 0.199 nan 8.230 nan 0.000 0.433 397 V N -0.222 119.689 119.914 -0.005 0.000 2.515 397 V HA -0.234 3.881 4.120 -0.007 0.000 0.250 397 V C 2.603 178.692 176.094 -0.010 0.000 1.058 397 V CA 1.869 64.163 62.300 -0.009 0.000 1.064 397 V CB -0.488 31.328 31.823 -0.012 0.000 0.675 397 V HN 0.646 nan 8.190 nan 0.000 0.461 398 S N -0.554 115.143 115.700 -0.006 0.000 2.515 398 S HA -0.085 4.381 4.470 -0.007 0.000 0.231 398 S C 1.812 176.414 174.600 0.003 0.000 0.987 398 S CA 1.089 59.286 58.200 -0.004 0.000 0.936 398 S CB -0.210 62.990 63.200 -0.001 0.000 0.766 398 S HN 0.333 nan 8.310 nan 0.000 0.528 399 V N 2.189 122.105 119.914 0.004 0.000 2.490 399 V HA -0.050 4.066 4.120 -0.007 0.000 0.250 399 V C 2.852 178.953 176.094 0.011 0.000 1.061 399 V CA 1.670 63.977 62.300 0.011 0.000 1.064 399 V CB -1.594 30.235 31.823 0.009 0.000 0.670 399 V HN 0.667 nan 8.190 nan 0.000 0.461 400 G N 0.287 109.085 108.800 -0.004 0.000 2.450 400 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.220 400 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.220 400 G C 1.492 176.369 174.900 -0.038 0.000 1.130 400 G CA 1.716 46.804 45.100 -0.021 0.000 0.760 400 G HN 0.614 nan 8.290 nan 0.000 0.557 401 T N -2.716 111.825 114.554 -0.023 0.000 3.040 401 T HA 0.630 4.975 4.350 -0.007 0.000 0.266 401 T C 1.062 175.809 174.700 0.078 0.000 1.005 401 T CA 0.388 62.467 62.100 -0.034 0.000 0.906 401 T CB 0.490 69.326 68.868 -0.053 0.000 1.082 401 T HN 0.395 nan 8.240 nan 0.000 0.531 402 A N 0.965 123.832 122.820 0.079 0.000 2.531 402 A HA 0.524 4.840 4.320 -0.007 0.000 0.236 402 A C 1.695 179.373 177.584 0.157 0.000 1.062 402 A CA 0.480 52.571 52.037 0.090 0.000 0.760 402 A CB -1.013 18.018 19.000 0.050 0.000 0.995 402 A HN 1.550 nan 8.150 nan 0.000 0.501 403 G N 0.014 108.871 108.800 0.095 0.000 2.141 403 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.242 403 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.242 403 G C 0.126 174.978 174.900 -0.081 0.000 0.982 403 G CA 0.835 45.942 45.100 0.011 0.000 0.662 403 G HN 0.870 nan 8.290 nan 0.000 0.527 404 Y N 0.579 120.859 120.300 -0.035 0.000 2.636 404 Y HA 0.253 4.800 4.550 -0.006 0.000 0.260 404 Y C 1.978 177.853 175.900 -0.042 0.000 1.177 404 Y CA -0.065 58.015 58.100 -0.034 0.000 1.209 404 Y CB 0.214 38.666 38.460 -0.013 0.000 1.166 404 Y HN 0.188 nan 8.280 nan 0.000 0.531 405 N N 0.989 119.706 118.700 0.028 0.000 2.137 405 N HA -0.218 4.518 4.740 -0.007 0.000 0.190 405 N C 2.016 177.503 175.510 -0.038 0.000 1.017 405 N CA 1.523 54.572 53.050 -0.002 0.000 0.859 405 N CB -0.247 38.228 38.487 -0.019 0.000 1.002 405 N HN 0.540 nan 8.380 nan 0.000 0.428 406 R N 0.762 121.172 120.500 -0.150 0.000 2.159 406 R HA 0.052 4.387 4.340 -0.007 0.000 0.237 406 R C 1.907 178.155 176.300 -0.087 0.000 1.131 406 R CA 1.366 57.278 56.100 -0.313 0.000 0.982 406 R CB -0.500 29.335 30.300 -0.775 0.000 0.868 406 R HN 0.071 nan 8.270 nan 0.000 0.453 407 A N 2.078 124.914 122.820 0.026 0.000 2.032 407 A HA -0.134 4.182 4.320 -0.007 0.000 0.221 407 A C 2.440 180.143 177.584 0.198 0.000 1.165 407 A CA 1.684 53.816 52.037 0.159 0.000 0.645 407 A CB -0.663 18.468 19.000 0.218 0.000 0.807 407 A HN 0.389 nan 8.150 nan 0.000 0.453 408 V N -2.114 117.884 119.914 0.140 0.000 2.490 408 V HA -0.220 3.896 4.120 -0.007 0.000 0.250 408 V C 1.710 177.940 176.094 0.226 0.000 1.061 408 V CA 2.439 64.831 62.300 0.153 0.000 1.064 408 V CB -0.788 31.077 31.823 0.071 0.000 0.670 408 V HN 0.393 nan 8.190 nan 0.000 0.461 409 D N 0.120 120.655 120.400 0.226 0.000 2.144 409 D HA -0.093 4.542 4.640 -0.007 0.000 0.200 409 D C 2.165 178.603 176.300 0.229 0.000 0.978 409 D CA 1.829 55.968 54.000 0.233 0.000 0.833 409 D CB -0.406 40.583 40.800 0.314 0.000 0.961 409 D HN 0.596 nan 8.370 nan 0.000 0.470 410 C N 0.625 120.089 119.300 0.273 0.000 2.440 410 C HA -0.093 4.363 4.460 -0.007 0.000 0.278 410 C C 2.480 177.631 174.990 0.268 0.000 1.295 410 C CA -0.292 58.882 59.018 0.259 0.000 1.738 410 C CB -0.994 26.912 27.740 0.276 0.000 1.987 410 C HN 0.513 nan 8.230 nan 0.000 0.492 411 W N 1.958 123.338 121.300 0.133 0.000 2.354 411 W HA -0.171 4.483 4.660 -0.011 0.000 0.315 411 W C 2.259 178.849 176.519 0.118 0.000 1.206 411 W CA 2.013 59.426 57.345 0.115 0.000 1.290 411 W CB -0.789 28.720 29.460 0.081 0.000 1.152 411 W HN 0.300 nan 8.180 nan 0.000 0.489 412 S N 1.553 117.455 115.700 0.336 0.000 2.370 412 S HA -0.221 4.245 4.470 -0.007 0.000 0.226 412 S C 1.980 176.650 174.600 0.117 0.000 1.033 412 S CA 1.759 60.088 58.200 0.215 0.000 1.011 412 S CB -0.849 62.461 63.200 0.184 0.000 0.852 412 S HN 0.276 nan 8.310 nan 0.000 0.457 413 L N 0.985 122.298 121.223 0.150 0.000 2.079 413 L HA -0.108 4.228 4.340 -0.007 0.000 0.210 413 L C 2.731 179.739 176.870 0.231 0.000 1.081 413 L CA 1.177 56.166 54.840 0.247 0.000 0.752 413 L CB -1.083 41.133 42.059 0.261 0.000 0.896 413 L HN 0.440 nan 8.230 nan 0.000 0.433 414 G N -0.487 108.340 108.800 0.044 0.000 2.421 414 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.216 414 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.216 414 G C 1.583 176.364 174.900 -0.197 0.000 1.171 414 G CA 0.874 45.885 45.100 -0.149 0.000 0.775 414 G HN 0.186 nan 8.290 nan 0.000 0.543 415 V N 1.309 121.091 119.914 -0.219 0.000 2.287 415 V HA -0.194 3.922 4.120 -0.007 0.000 0.248 415 V C 2.798 178.884 176.094 -0.013 0.000 1.053 415 V CA 1.674 63.894 62.300 -0.134 0.000 1.027 415 V CB -0.457 31.349 31.823 -0.029 0.000 0.646 415 V HN 0.395 nan 8.190 nan 0.000 0.447 416 I N -0.500 120.095 120.570 0.041 0.000 2.208 416 I HA -0.256 3.910 4.170 -0.007 0.000 0.245 416 I C 2.398 178.538 176.117 0.040 0.000 1.097 416 I CA 1.507 62.856 61.300 0.081 0.000 1.363 416 I CB -0.353 37.735 38.000 0.147 0.000 1.051 416 I HN 0.329 nan 8.210 nan 0.000 0.413 417 L N 0.336 121.526 121.223 -0.055 0.000 2.056 417 L HA -0.193 4.142 4.340 -0.007 0.000 0.207 417 L C 2.288 179.043 176.870 -0.191 0.000 1.078 417 L CA 1.627 56.298 54.840 -0.281 0.000 0.749 417 L CB -0.774 40.787 42.059 -0.829 0.000 0.901 417 L HN 0.137 nan 8.230 nan 0.000 0.433 418 F N 0.128 119.919 119.950 -0.264 0.000 2.065 418 F HA -0.288 4.233 4.527 -0.009 0.000 0.298 418 F C 2.250 177.895 175.800 -0.258 0.000 1.112 418 F CA 2.243 60.133 58.000 -0.185 0.000 1.212 418 F CB -0.168 38.664 39.000 -0.280 0.000 0.975 418 F HN 0.055 nan 8.300 nan 0.000 0.476 419 I N -0.726 119.911 120.570 0.111 0.000 2.208 419 I HA -0.383 3.783 4.170 -0.007 0.000 0.245 419 I C 2.519 178.560 176.117 -0.126 0.000 1.097 419 I CA 1.224 62.510 61.300 -0.024 0.000 1.363 419 I CB -0.670 37.337 38.000 0.012 0.000 1.051 419 I HN 0.325 nan 8.210 nan 0.000 0.413 420 C N 0.465 119.708 119.300 -0.096 0.000 2.429 420 C HA -0.129 4.326 4.460 -0.007 0.000 0.277 420 C C 2.704 177.579 174.990 -0.192 0.000 1.262 420 C CA 0.645 59.612 59.018 -0.086 0.000 1.733 420 C CB -0.915 26.830 27.740 0.008 0.000 2.010 420 C HN 0.451 nan 8.230 nan 0.000 0.483 421 L N 0.929 121.964 121.223 -0.314 0.000 2.156 421 L HA -0.069 4.266 4.340 -0.007 0.000 0.208 421 L C 2.581 179.036 176.870 -0.691 0.000 1.095 421 L CA 1.954 56.513 54.840 -0.468 0.000 0.770 421 L CB -0.402 41.316 42.059 -0.567 0.000 0.914 421 L HN 0.513 nan 8.230 nan 0.000 0.439 422 S N -1.849 113.372 115.700 -0.798 0.000 2.524 422 S HA 0.200 4.665 4.470 -0.007 0.000 0.222 422 S C 1.506 175.890 174.600 -0.361 0.000 1.040 422 S CA 0.482 58.138 58.200 -0.905 0.000 0.915 422 S CB 1.032 63.357 63.200 -1.459 0.000 0.831 422 S HN 0.430 nan 8.310 nan 0.000 0.492 423 G N 0.786 109.431 108.800 -0.258 0.000 2.159 423 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.256 423 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.256 423 G C -0.107 174.814 174.900 0.035 0.000 0.977 423 G CA 0.629 45.668 45.100 -0.101 0.000 0.652 423 G HN 1.340 nan 8.290 nan 0.000 0.531 424 Y N -2.066 118.198 120.300 -0.061 0.000 2.597 424 Y HA 0.764 5.309 4.550 -0.008 0.000 0.340 424 Y C -3.041 172.958 175.900 0.166 0.000 1.097 424 Y CA -3.130 54.985 58.100 0.025 0.000 1.037 424 Y CB 0.866 39.338 38.460 0.020 0.000 1.305 424 Y HN 0.032 nan 8.280 nan 0.000 0.463 425 P HA 0.189 nan 4.420 nan 0.000 0.276 425 P C -2.152 175.012 177.300 -0.226 0.000 1.235 425 P CA -1.533 61.554 63.100 -0.020 0.000 0.772 425 P CB 1.022 32.767 31.700 0.074 0.000 0.871 426 P HA -0.088 nan 4.420 nan 0.000 0.217 426 P C -0.304 176.413 177.300 -0.972 0.000 1.150 426 P CA 1.441 63.565 63.100 -1.627 0.000 0.832 426 P CB 0.109 30.309 31.700 -2.500 0.000 0.787 427 F N 0.224 120.113 119.950 -0.102 0.000 2.518 427 F HA 0.497 5.019 4.527 -0.010 0.000 0.323 427 F C 0.547 176.389 175.800 0.070 0.000 1.129 427 F CA -0.599 57.421 58.000 0.034 0.000 0.920 427 F CB 1.947 40.988 39.000 0.068 0.000 1.160 427 F HN -0.127 nan 8.300 nan 0.000 0.440 428 S N 0.450 116.301 115.700 0.253 0.000 2.611 428 S HA 0.359 4.825 4.470 -0.007 0.000 0.268 428 S C -0.430 174.278 174.600 0.179 0.000 1.156 428 S CA -1.060 57.261 58.200 0.202 0.000 0.817 428 S CB 1.680 64.993 63.200 0.189 0.000 1.122 428 S HN 0.617 nan 8.310 nan 0.000 0.466 429 E N -0.332 119.962 120.200 0.156 0.000 2.476 429 E HA 0.084 4.430 4.350 -0.007 0.000 0.191 429 E C -0.260 176.420 176.600 0.134 0.000 1.064 429 E CA 0.107 56.582 56.400 0.124 0.000 0.866 429 E CB -0.129 29.629 29.700 0.096 0.000 0.952 429 E HN 0.602 nan 8.360 nan 0.000 0.492 430 H N 1.643 120.754 119.070 0.070 0.000 2.955 430 H HA 0.104 4.655 4.556 -0.008 0.000 0.290 430 H C -0.220 175.134 175.328 0.043 0.000 1.047 430 H CA -0.026 56.054 56.048 0.053 0.000 1.484 430 H CB -0.049 29.747 29.762 0.056 0.000 1.501 430 H HN -0.049 nan 8.280 nan 0.000 0.521 431 R N 2.784 123.052 120.500 -0.387 0.000 3.205 431 R HA -0.194 4.142 4.340 -0.007 0.000 0.249 431 R C -0.636 175.604 176.300 -0.099 0.000 0.937 431 R CA 1.066 56.989 56.100 -0.295 0.000 0.641 431 R CB -2.130 27.919 30.300 -0.419 0.000 1.114 431 R HN 0.728 nan 8.270 nan 0.000 0.451 432 T N -1.878 112.650 114.554 -0.043 0.000 2.886 432 T HA 0.292 4.638 4.350 -0.007 0.000 0.330 432 T C 0.050 174.755 174.700 0.008 0.000 1.488 432 T CA -0.613 61.489 62.100 0.002 0.000 1.054 432 T CB 1.974 70.868 68.868 0.044 0.000 1.348 432 T HN 0.320 nan 8.240 nan 0.000 0.489 433 Q N 0.962 120.770 119.800 0.013 0.000 2.352 433 Q HA 0.329 4.665 4.340 -0.007 0.000 0.212 433 Q C 0.281 176.294 176.000 0.022 0.000 0.888 433 Q CA 0.034 55.845 55.803 0.013 0.000 0.934 433 Q CB 0.733 29.475 28.738 0.006 0.000 1.093 433 Q HN 0.517 nan 8.270 nan 0.000 0.523 434 V N 2.519 122.452 119.914 0.032 0.000 2.572 434 V HA 0.026 4.142 4.120 -0.007 0.000 0.291 434 V C 0.560 176.681 176.094 0.045 0.000 1.039 434 V CA -0.365 61.958 62.300 0.038 0.000 1.055 434 V CB 0.956 32.809 31.823 0.050 0.000 0.969 434 V HN 0.309 nan 8.190 nan 0.000 0.482 435 S N 4.901 120.621 115.700 0.033 0.000 2.566 435 S HA 0.101 4.567 4.470 -0.007 0.000 0.280 435 S C 0.904 175.531 174.600 0.044 0.000 1.343 435 S CA -0.416 57.803 58.200 0.032 0.000 1.036 435 S CB 0.638 63.846 63.200 0.014 0.000 0.866 435 S HN 0.588 nan 8.310 nan 0.000 0.526 436 L N 1.926 123.178 121.223 0.049 0.000 2.017 436 L HA -0.054 4.281 4.340 -0.007 0.000 0.208 436 L C 2.572 179.444 176.870 0.003 0.000 1.073 436 L CA 2.224 57.100 54.840 0.060 0.000 0.745 436 L CB -1.220 40.876 42.059 0.063 0.000 0.894 436 L HN 1.011 nan 8.230 nan 0.000 0.432 437 K N -0.776 119.612 120.400 -0.020 0.000 2.020 437 K HA -0.242 4.073 4.320 -0.007 0.000 0.212 437 K C 1.760 178.319 176.600 -0.069 0.000 1.050 437 K CA 2.127 58.379 56.287 -0.060 0.000 0.929 437 K CB -0.241 32.230 32.500 -0.048 0.000 0.714 437 K HN 0.358 nan 8.250 nan 0.000 0.443 438 D N 0.481 120.863 120.400 -0.031 0.000 2.144 438 D HA -0.135 4.501 4.640 -0.007 0.000 0.200 438 D C 2.080 178.375 176.300 -0.008 0.000 0.978 438 D CA 1.086 55.072 54.000 -0.022 0.000 0.833 438 D CB -0.126 40.672 40.800 -0.003 0.000 0.961 438 D HN 0.409 nan 8.370 nan 0.000 0.470 439 Q N 0.008 119.826 119.800 0.030 0.000 2.096 439 Q HA -0.116 4.220 4.340 -0.007 0.000 0.204 439 Q C 2.359 178.344 176.000 -0.025 0.000 0.982 439 Q CA 0.917 56.788 55.803 0.113 0.000 0.850 439 Q CB -0.008 28.894 28.738 0.273 0.000 0.901 439 Q HN 0.356 nan 8.270 nan 0.000 0.422 440 I N 0.534 120.950 120.570 -0.256 0.000 2.193 440 I HA -0.225 3.941 4.170 -0.007 0.000 0.240 440 I C 2.666 178.599 176.117 -0.306 0.000 1.084 440 I CA 1.557 62.542 61.300 -0.524 0.000 1.365 440 I CB -0.525 37.162 38.000 -0.523 0.000 1.064 440 I HN 0.317 nan 8.210 nan 0.000 0.410 441 T N -1.900 112.524 114.554 -0.218 0.000 2.962 441 T HA -0.126 4.220 4.350 -0.007 0.000 0.270 441 T C 1.878 176.529 174.700 -0.082 0.000 1.088 441 T CA 1.313 63.310 62.100 -0.171 0.000 1.127 441 T CB -0.513 68.274 68.868 -0.134 0.000 0.883 441 T HN 0.436 nan 8.240 nan 0.000 0.493 442 S N 0.661 116.341 115.700 -0.034 0.000 2.458 442 S HA 0.378 4.844 4.470 -0.007 0.000 0.223 442 S C 2.043 176.687 174.600 0.073 0.000 1.019 442 S CA 0.596 58.803 58.200 0.012 0.000 0.937 442 S CB -0.795 62.414 63.200 0.015 0.000 0.788 442 S HN 1.354 nan 8.310 nan 0.000 0.511 443 G N 0.573 109.458 108.800 0.142 0.000 2.143 443 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.248 443 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.248 443 G C 0.011 175.107 174.900 0.326 0.000 0.991 443 G CA 0.240 45.548 45.100 0.347 0.000 0.689 443 G HN 0.594 nan 8.290 nan 0.000 0.522 444 K N 0.524 121.052 120.400 0.213 0.000 2.127 444 K HA 0.442 4.757 4.320 -0.007 0.000 0.261 444 K C 0.639 177.322 176.600 0.139 0.000 1.129 444 K CA -0.157 56.147 56.287 0.030 0.000 0.993 444 K CB -0.863 31.639 32.500 0.005 0.000 1.410 444 K HN 0.669 nan 8.250 nan 0.000 0.380 445 Y N -0.776 119.617 120.300 0.156 0.000 2.385 445 Y HA 0.265 4.811 4.550 -0.006 0.000 0.346 445 Y C 0.658 176.552 175.900 -0.009 0.000 1.270 445 Y CA -1.398 56.569 58.100 -0.222 0.000 1.472 445 Y CB 0.345 38.462 38.460 -0.570 0.000 1.354 445 Y HN 0.331 nan 8.280 nan 0.000 0.611 446 N N 2.074 120.889 118.700 0.192 0.000 2.448 446 N HA 0.045 4.780 4.740 -0.007 0.000 0.250 446 N C -1.846 174.050 175.510 0.643 0.000 1.136 446 N CA -0.422 52.835 53.050 0.345 0.000 0.953 446 N CB -0.654 38.033 38.487 0.333 0.000 1.251 446 N HN 0.622 nan 8.380 nan 0.000 0.502 447 F N 4.958 125.121 119.950 0.355 0.000 2.404 447 F HA 0.450 4.976 4.527 -0.002 0.000 0.358 447 F C -0.093 175.880 175.800 0.288 0.000 1.120 447 F CA -0.912 57.299 58.000 0.351 0.000 1.144 447 F CB 0.397 39.495 39.000 0.162 0.000 1.133 447 F HN 0.335 nan 8.300 nan 0.000 0.495 448 I N 9.856 130.340 120.570 -0.144 0.000 2.388 448 I HA 0.217 4.382 4.170 -0.007 0.000 0.281 448 I C -1.725 174.166 176.117 -0.377 0.000 1.046 448 I CA -1.809 59.370 61.300 -0.202 0.000 1.187 448 I CB 1.286 39.158 38.000 -0.213 0.000 1.351 448 I HN 0.480 nan 8.210 nan 0.000 0.472 449 P HA -0.194 nan 4.420 nan 0.000 0.216 449 P C 1.619 178.866 177.300 -0.088 0.000 1.150 449 P CA 1.501 64.462 63.100 -0.232 0.000 0.837 449 P CB 0.306 32.030 31.700 0.041 0.000 0.786 450 E N -0.329 119.819 120.200 -0.088 0.000 2.085 450 E HA -0.177 4.168 4.350 -0.007 0.000 0.194 450 E C 2.083 178.626 176.600 -0.095 0.000 0.994 450 E CA 1.946 58.304 56.400 -0.070 0.000 0.801 450 E CB -1.734 27.922 29.700 -0.074 0.000 0.743 450 E HN 0.080 nan 8.360 nan 0.000 0.453 451 V N -1.271 118.556 119.914 -0.145 0.000 2.379 451 V HA -0.172 3.944 4.120 -0.007 0.000 0.245 451 V C 2.231 178.153 176.094 -0.287 0.000 1.044 451 V CA 1.513 63.678 62.300 -0.224 0.000 1.036 451 V CB -0.651 31.013 31.823 -0.264 0.000 0.664 451 V HN 0.756 nan 8.190 nan 0.000 0.453 452 W N 0.011 121.175 121.300 -0.226 0.000 2.519 452 W HA 0.134 4.794 4.660 -0.001 0.000 0.266 452 W C 2.480 178.945 176.519 -0.090 0.000 1.253 452 W CA 0.860 58.088 57.345 -0.195 0.000 1.274 452 W CB -0.318 28.980 29.460 -0.270 0.000 1.114 452 W HN 0.174 nan 8.180 nan 0.000 0.596 453 A N 0.660 123.544 122.820 0.108 0.000 1.940 453 A HA -0.248 4.068 4.320 -0.007 0.000 0.219 453 A C 1.735 179.341 177.584 0.036 0.000 1.176 453 A CA 1.788 53.874 52.037 0.082 0.000 0.631 453 A CB -0.628 18.398 19.000 0.043 0.000 0.814 453 A HN 0.406 nan 8.150 nan 0.000 0.446 454 E N -0.417 119.771 120.200 -0.020 0.000 2.204 454 E HA -0.031 4.315 4.350 -0.007 0.000 0.195 454 E C -0.016 176.565 176.600 -0.032 0.000 0.990 454 E CA 0.511 56.885 56.400 -0.044 0.000 0.821 454 E CB -0.178 29.465 29.700 -0.095 0.000 0.750 454 E HN 0.392 nan 8.360 nan 0.000 0.477 455 V N 2.000 121.900 119.914 -0.022 0.000 2.567 455 V HA 0.032 4.148 4.120 -0.007 0.000 0.289 455 V C 0.565 176.700 176.094 0.068 0.000 1.049 455 V CA -0.496 61.803 62.300 -0.001 0.000 0.969 455 V CB 1.579 33.379 31.823 -0.038 0.000 0.995 455 V HN 0.200 nan 8.190 nan 0.000 0.471 456 S N 3.575 119.310 115.700 0.058 0.000 2.572 456 S HA 0.186 4.652 4.470 -0.007 0.000 0.267 456 S C 1.150 175.770 174.600 0.034 0.000 1.361 456 S CA 0.647 58.887 58.200 0.068 0.000 1.009 456 S CB 1.135 64.412 63.200 0.127 0.000 0.888 456 S HN 0.998 nan 8.310 nan 0.000 0.553 457 E N 1.143 121.362 120.200 0.032 0.000 2.340 457 E HA 0.093 4.439 4.350 -0.007 0.000 0.194 457 E C 1.840 178.424 176.600 -0.026 0.000 0.996 457 E CA 0.882 57.280 56.400 -0.005 0.000 0.869 457 E CB -0.630 29.075 29.700 0.008 0.000 0.835 457 E HN 0.817 nan 8.360 nan 0.000 0.493 458 K N 0.053 120.476 120.400 0.038 0.000 2.057 458 K HA -0.001 4.314 4.320 -0.007 0.000 0.207 458 K C 2.594 179.136 176.600 -0.098 0.000 1.049 458 K CA 1.128 57.494 56.287 0.131 0.000 0.931 458 K CB -0.192 32.501 32.500 0.322 0.000 0.714 458 K HN 0.350 nan 8.250 nan 0.000 0.440 459 A N 1.271 123.769 122.820 -0.537 0.000 1.855 459 A HA -0.156 4.160 4.320 -0.007 0.000 0.215 459 A C 2.073 179.236 177.584 -0.703 0.000 1.191 459 A CA 1.217 52.514 52.037 -1.234 0.000 0.613 459 A CB -0.617 17.670 19.000 -1.188 0.000 0.829 459 A HN 0.264 nan 8.150 nan 0.000 0.442 460 L N 0.462 121.449 121.223 -0.392 0.000 2.131 460 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 460 L C 1.827 178.442 176.870 -0.426 0.000 1.092 460 L CA 2.804 57.389 54.840 -0.426 0.000 0.759 460 L CB -0.761 41.089 42.059 -0.348 0.000 0.903 460 L HN 0.526 nan 8.230 nan 0.000 0.435 461 D N -1.195 119.030 120.400 -0.292 0.000 2.117 461 D HA -0.232 4.403 4.640 -0.007 0.000 0.197 461 D C 2.117 178.225 176.300 -0.320 0.000 0.987 461 D CA 1.267 55.145 54.000 -0.204 0.000 0.829 461 D CB -0.085 40.715 40.800 0.002 0.000 0.961 461 D HN 0.303 nan 8.370 nan 0.000 0.460 462 L N 0.064 120.977 121.223 -0.516 0.000 2.017 462 L HA -0.102 4.233 4.340 -0.007 0.000 0.208 462 L C 2.265 178.824 176.870 -0.519 0.000 1.073 462 L CA 1.374 55.775 54.840 -0.732 0.000 0.745 462 L CB -0.754 40.802 42.059 -0.839 0.000 0.894 462 L HN 0.037 nan 8.230 nan 0.000 0.432 463 V N -0.034 119.566 119.914 -0.523 0.000 2.282 463 V HA -0.382 3.734 4.120 -0.007 0.000 0.249 463 V C 2.584 178.424 176.094 -0.423 0.000 1.057 463 V CA 2.389 64.413 62.300 -0.460 0.000 1.032 463 V CB -0.764 30.767 31.823 -0.486 0.000 0.645 463 V HN 0.494 nan 8.190 nan 0.000 0.447 464 K N -0.285 119.862 120.400 -0.422 0.000 2.211 464 K HA -0.143 4.172 4.320 -0.007 0.000 0.203 464 K C 2.096 178.546 176.600 -0.249 0.000 1.050 464 K CA 1.129 57.230 56.287 -0.310 0.000 0.945 464 K CB -0.160 32.191 32.500 -0.248 0.000 0.732 464 K HN 0.400 nan 8.250 nan 0.000 0.451 465 K N 0.365 120.542 120.400 -0.372 0.000 2.365 465 K HA 0.066 4.382 4.320 -0.007 0.000 0.197 465 K C 1.616 178.074 176.600 -0.237 0.000 1.042 465 K CA 0.448 56.458 56.287 -0.463 0.000 0.987 465 K CB 0.266 32.063 32.500 -1.172 0.000 0.779 465 K HN 0.048 nan 8.250 nan 0.000 0.484 466 L N 0.200 121.310 121.223 -0.188 0.000 2.249 466 L HA 0.046 4.381 4.340 -0.007 0.000 0.207 466 L C 0.951 177.761 176.870 -0.100 0.000 1.090 466 L CA 0.463 55.276 54.840 -0.045 0.000 0.802 466 L CB 0.129 42.158 42.059 -0.049 0.000 0.947 466 L HN 0.091 nan 8.230 nan 0.000 0.453 467 L N 0.984 122.062 121.223 -0.243 0.000 2.998 467 L HA 0.173 4.509 4.340 -0.007 0.000 0.234 467 L C -0.424 176.505 176.870 0.098 0.000 1.350 467 L CA -0.402 54.203 54.840 -0.392 0.000 1.202 467 L CB -0.007 41.781 42.059 -0.451 0.000 1.583 467 L HN -0.069 nan 8.230 nan 0.000 0.456 468 V N 0.143 120.202 119.914 0.242 0.000 2.432 468 V HA 0.077 4.193 4.120 -0.007 0.000 0.275 468 V C 1.369 177.712 176.094 0.414 0.000 1.043 468 V CA -0.159 62.313 62.300 0.286 0.000 0.925 468 V CB 2.122 34.054 31.823 0.181 0.000 0.985 468 V HN 0.171 nan 8.190 nan 0.000 0.466 469 V N 2.687 122.788 119.914 0.312 0.000 2.343 469 V HA -0.119 3.997 4.120 -0.007 0.000 0.247 469 V C 1.230 177.357 176.094 0.055 0.000 1.051 469 V CA 1.635 64.028 62.300 0.155 0.000 1.036 469 V CB -0.291 31.579 31.823 0.078 0.000 0.654 469 V HN 1.026 nan 8.190 nan 0.000 0.451 470 D N 0.624 121.063 120.400 0.066 0.000 2.363 470 D HA 0.047 4.682 4.640 -0.007 0.000 0.263 470 D C -1.498 174.832 176.300 0.052 0.000 1.258 470 D CA -2.065 51.950 54.000 0.025 0.000 0.907 470 D CB 1.528 42.339 40.800 0.018 0.000 1.107 470 D HN 0.168 nan 8.370 nan 0.000 0.495 471 P HA -0.106 nan 4.420 nan 0.000 0.222 471 P C 0.833 178.176 177.300 0.073 0.000 1.147 471 P CA 1.059 64.209 63.100 0.083 0.000 0.790 471 P CB 0.272 32.008 31.700 0.060 0.000 0.780 472 K N -0.429 119.892 120.400 -0.131 0.000 2.228 472 K HA 0.093 4.408 4.320 -0.007 0.000 0.202 472 K C 2.057 178.657 176.600 0.000 0.000 1.051 472 K CA 1.181 57.289 56.287 -0.298 0.000 0.960 472 K CB -0.293 31.904 32.500 -0.505 0.000 0.743 472 K HN 0.061 nan 8.250 nan 0.000 0.458 473 A N 1.455 124.306 122.820 0.051 0.000 2.081 473 A HA -0.020 4.296 4.320 -0.007 0.000 0.214 473 A C 1.099 178.809 177.584 0.210 0.000 1.158 473 A CA -0.043 52.066 52.037 0.119 0.000 0.724 473 A CB -0.151 18.904 19.000 0.091 0.000 0.826 473 A HN 0.143 nan 8.150 nan 0.000 0.463 474 R N -0.423 120.211 120.500 0.223 0.000 2.640 474 R HA 0.076 4.412 4.340 -0.007 0.000 0.270 474 R C -1.020 175.507 176.300 0.377 0.000 1.024 474 R CA -0.276 55.998 56.100 0.291 0.000 1.085 474 R CB -0.039 30.438 30.300 0.294 0.000 0.963 474 R HN 0.184 nan 8.270 nan 0.000 0.426 475 F N 2.609 122.643 119.950 0.140 0.000 2.572 475 F HA -0.027 4.496 4.527 -0.007 0.000 0.370 475 F C 1.094 176.982 175.800 0.147 0.000 1.103 475 F CA 0.454 58.535 58.000 0.134 0.000 1.286 475 F CB 0.626 39.697 39.000 0.119 0.000 1.105 475 F HN 0.579 nan 8.300 nan 0.000 0.583 476 T N -0.908 113.723 114.554 0.128 0.000 2.810 476 T HA 0.226 4.572 4.350 -0.007 0.000 0.277 476 T C 1.431 176.194 174.700 0.106 0.000 0.973 476 T CA 0.024 62.194 62.100 0.117 0.000 0.949 476 T CB 0.909 69.803 68.868 0.043 0.000 1.075 476 T HN 0.657 nan 8.240 nan 0.000 0.537 477 T N -1.090 113.524 114.554 0.099 0.000 2.720 477 T HA -0.145 4.200 4.350 -0.007 0.000 0.268 477 T C 1.555 176.268 174.700 0.021 0.000 1.037 477 T CA 1.517 63.642 62.100 0.042 0.000 1.144 477 T CB -0.730 68.118 68.868 -0.033 0.000 0.864 477 T HN 0.691 nan 8.240 nan 0.000 0.444 478 E N 1.589 121.789 120.200 0.000 0.000 2.051 478 E HA -0.087 4.258 4.350 -0.007 0.000 0.192 478 E C 2.381 178.955 176.600 -0.043 0.000 0.991 478 E CA 1.490 57.882 56.400 -0.015 0.000 0.799 478 E CB -0.305 29.380 29.700 -0.024 0.000 0.748 478 E HN 0.708 nan 8.360 nan 0.000 0.449 479 E N 0.168 120.272 120.200 -0.161 0.000 2.110 479 E HA -0.164 4.181 4.350 -0.007 0.000 0.193 479 E C 2.018 178.545 176.600 -0.121 0.000 0.988 479 E CA 0.893 57.051 56.400 -0.404 0.000 0.804 479 E CB -0.148 28.864 29.700 -1.146 0.000 0.745 479 E HN 0.281 nan 8.360 nan 0.000 0.458 480 A N 1.118 124.017 122.820 0.133 0.000 1.898 480 A HA -0.116 4.200 4.320 -0.007 0.000 0.216 480 A C 2.152 179.944 177.584 0.346 0.000 1.181 480 A CA 0.879 53.165 52.037 0.415 0.000 0.620 480 A CB -0.512 18.722 19.000 0.390 0.000 0.819 480 A HN 0.129 nan 8.150 nan 0.000 0.442 481 L N -1.091 120.256 121.223 0.206 0.000 2.275 481 L HA -0.097 4.239 4.340 -0.007 0.000 0.215 481 L C 2.460 179.450 176.870 0.200 0.000 1.119 481 L CA 0.915 55.874 54.840 0.198 0.000 0.790 481 L CB -0.267 41.861 42.059 0.114 0.000 0.919 481 L HN 0.321 nan 8.230 nan 0.000 0.443 482 R N -1.819 118.785 120.500 0.174 0.000 2.317 482 R HA 0.039 4.374 4.340 -0.007 0.000 0.208 482 R C 0.638 177.063 176.300 0.209 0.000 0.914 482 R CA -0.166 56.021 56.100 0.145 0.000 1.060 482 R CB -0.081 30.262 30.300 0.073 0.000 1.015 482 R HN 0.270 nan 8.270 nan 0.000 0.498 483 H N 1.976 121.184 119.070 0.231 0.000 2.764 483 H HA 0.050 4.601 4.556 -0.009 0.000 0.341 483 H C -1.777 173.691 175.328 0.234 0.000 1.072 483 H CA -1.672 54.550 56.048 0.289 0.000 1.444 483 H CB 1.672 31.681 29.762 0.412 0.000 1.458 483 H HN -0.196 nan 8.280 nan 0.000 0.572 484 P HA -0.200 nan 4.420 nan 0.000 0.217 484 P C 1.333 178.768 177.300 0.226 0.000 1.151 484 P CA 1.366 64.456 63.100 -0.017 0.000 0.849 484 P CB -0.228 31.383 31.700 -0.149 0.000 0.787 485 W N -0.112 121.382 121.300 0.322 0.000 2.387 485 W HA -0.081 4.576 4.660 -0.005 0.000 0.272 485 W C 1.352 177.976 176.519 0.175 0.000 1.224 485 W CA 1.314 58.817 57.345 0.264 0.000 1.210 485 W CB -0.653 28.982 29.460 0.291 0.000 1.125 485 W HN -0.126 nan 8.180 nan 0.000 0.572 486 L N 0.496 121.846 121.223 0.212 0.000 2.693 486 L HA 0.144 4.480 4.340 -0.007 0.000 0.235 486 L C 0.746 177.580 176.870 -0.059 0.000 1.127 486 L CA 0.008 54.840 54.840 -0.014 0.000 0.914 486 L CB -0.242 41.923 42.059 0.177 0.000 1.193 486 L HN -0.340 nan 8.230 nan 0.000 0.502 487 Q N 1.496 121.294 119.800 -0.003 0.000 2.844 487 Q HA 0.178 4.513 4.340 -0.007 0.000 0.235 487 Q C -0.671 175.284 176.000 -0.075 0.000 1.336 487 Q CA 0.250 56.036 55.803 -0.028 0.000 1.026 487 Q CB -0.023 28.721 28.738 0.010 0.000 1.513 487 Q HN 0.058 nan 8.270 nan 0.000 0.577 488 D N 1.401 121.716 120.400 -0.142 0.000 2.328 488 D HA 0.084 4.719 4.640 -0.007 0.000 0.243 488 D C 0.186 176.387 176.300 -0.165 0.000 1.324 488 D CA -0.225 53.678 54.000 -0.161 0.000 0.966 488 D CB 0.820 41.477 40.800 -0.239 0.000 1.324 488 D HN 0.003 nan 8.370 nan 0.000 0.549 489 E N 1.446 121.583 120.200 -0.105 0.000 2.268 489 E HA -0.102 4.244 4.350 -0.007 0.000 0.195 489 E C 0.711 177.265 176.600 -0.077 0.000 0.995 489 E CA 0.660 57.009 56.400 -0.084 0.000 0.836 489 E CB 0.436 30.108 29.700 -0.048 0.000 0.763 489 E HN 0.533 nan 8.360 nan 0.000 0.491 490 D N 0.318 120.669 120.400 -0.081 0.000 2.097 490 D HA -0.119 4.517 4.640 -0.007 0.000 0.197 490 D C 1.822 178.077 176.300 -0.075 0.000 0.984 490 D CA 0.627 54.587 54.000 -0.066 0.000 0.826 490 D CB -0.193 40.570 40.800 -0.061 0.000 0.973 490 D HN 0.094 nan 8.370 nan 0.000 0.460 491 M N 0.822 120.346 119.600 -0.126 0.000 2.108 491 M HA -0.179 4.297 4.480 -0.007 0.000 0.261 491 M C 1.547 177.774 176.300 -0.121 0.000 1.066 491 M CA 1.596 56.808 55.300 -0.145 0.000 1.107 491 M CB -0.268 32.179 32.600 -0.256 0.000 1.356 491 M HN -0.120 nan 8.290 nan 0.000 0.406 492 K N -0.133 120.155 120.400 -0.186 0.000 2.148 492 K HA -0.142 4.174 4.320 -0.007 0.000 0.204 492 K C 2.362 178.997 176.600 0.059 0.000 1.050 492 K CA 1.761 57.978 56.287 -0.117 0.000 0.942 492 K CB -0.289 32.109 32.500 -0.170 0.000 0.724 492 K HN 0.507 nan 8.250 nan 0.000 0.446 493 R N 1.902 122.409 120.500 0.012 0.000 2.066 493 R HA -0.131 4.205 4.340 -0.007 0.000 0.232 493 R C 1.977 178.299 176.300 0.036 0.000 1.131 493 R CA 2.000 58.112 56.100 0.021 0.000 0.955 493 R CB -0.857 29.441 30.300 -0.003 0.000 0.851 493 R HN 0.056 nan 8.270 nan 0.000 0.432 494 K N -0.000 120.424 120.400 0.041 0.000 2.103 494 K HA -0.091 4.224 4.320 -0.007 0.000 0.207 494 K C 1.751 178.418 176.600 0.112 0.000 1.048 494 K CA 2.011 58.331 56.287 0.056 0.000 0.930 494 K CB -0.708 31.820 32.500 0.047 0.000 0.716 494 K HN 0.521 nan 8.250 nan 0.000 0.444 495 F N 0.855 120.823 119.950 0.031 0.000 2.113 495 F HA -0.165 4.358 4.527 -0.006 0.000 0.297 495 F C 1.973 177.808 175.800 0.058 0.000 1.103 495 F CA 1.226 59.275 58.000 0.081 0.000 1.248 495 F CB -0.092 39.016 39.000 0.180 0.000 0.999 495 F HN 0.052 nan 8.300 nan 0.000 0.475 496 Q N 0.633 120.355 119.800 -0.131 0.000 2.170 496 Q HA -0.195 4.141 4.340 -0.007 0.000 0.203 496 Q C 1.742 177.620 176.000 -0.203 0.000 0.976 496 Q CA 1.670 57.332 55.803 -0.235 0.000 0.858 496 Q CB -0.705 28.004 28.738 -0.048 0.000 0.907 496 Q HN 0.503 nan 8.270 nan 0.000 0.433 497 D N 0.592 120.924 120.400 -0.112 0.000 2.084 497 D HA -0.098 4.537 4.640 -0.007 0.000 0.194 497 D C 2.180 178.417 176.300 -0.104 0.000 0.990 497 D CA 0.790 54.741 54.000 -0.082 0.000 0.826 497 D CB -0.322 40.457 40.800 -0.035 0.000 0.971 497 D HN 0.179 nan 8.370 nan 0.000 0.453 498 L N 0.132 121.292 121.223 -0.105 0.000 2.127 498 L HA -0.177 4.159 4.340 -0.007 0.000 0.211 498 L C 2.292 179.066 176.870 -0.159 0.000 1.089 498 L CA 0.274 55.061 54.840 -0.088 0.000 0.757 498 L CB -0.319 41.727 42.059 -0.021 0.000 0.899 498 L HN 0.076 nan 8.230 nan 0.000 0.434 499 L N 0.066 121.105 121.223 -0.306 0.000 1.948 499 L HA -0.227 4.109 4.340 -0.007 0.000 0.212 499 L C 2.944 179.700 176.870 -0.190 0.000 1.074 499 L CA 2.357 56.998 54.840 -0.330 0.000 0.753 499 L CB -1.014 40.730 42.059 -0.524 0.000 0.888 499 L HN 0.432 nan 8.230 nan 0.000 0.432 500 S N -1.632 113.970 115.700 -0.164 0.000 2.387 500 S HA -0.253 4.213 4.470 -0.007 0.000 0.230 500 S C 1.961 176.514 174.600 -0.078 0.000 1.035 500 S CA 1.473 59.610 58.200 -0.104 0.000 1.014 500 S CB -0.882 62.268 63.200 -0.083 0.000 0.836 500 S HN 0.465 nan 8.310 nan 0.000 0.466 501 E N 1.403 121.557 120.200 -0.076 0.000 2.038 501 E HA -0.224 4.121 4.350 -0.007 0.000 0.195 501 E C 2.113 178.686 176.600 -0.045 0.000 1.000 501 E CA 1.617 57.986 56.400 -0.051 0.000 0.803 501 E CB -0.831 28.844 29.700 -0.042 0.000 0.750 501 E HN 0.895 nan 8.360 nan 0.000 0.448 502 E N -0.431 119.735 120.200 -0.057 0.000 2.118 502 E HA -0.253 4.092 4.350 -0.007 0.000 0.195 502 E C 1.953 178.526 176.600 -0.045 0.000 0.992 502 E CA 1.565 57.938 56.400 -0.046 0.000 0.804 502 E CB -0.213 29.454 29.700 -0.054 0.000 0.741 502 E HN 0.287 nan 8.360 nan 0.000 0.458 503 N N 0.269 118.934 118.700 -0.058 0.000 2.300 503 N HA -0.125 4.611 4.740 -0.007 0.000 0.179 503 N C 1.893 177.381 175.510 -0.037 0.000 1.016 503 N CA 1.398 54.417 53.050 -0.052 0.000 0.876 503 N CB -0.621 37.826 38.487 -0.065 0.000 0.979 503 N HN 0.439 nan 8.380 nan 0.000 0.432 504 E N 1.071 121.250 120.200 -0.034 0.000 2.136 504 E HA -0.235 4.111 4.350 -0.007 0.000 0.202 504 E C 2.115 178.704 176.600 -0.018 0.000 1.019 504 E CA 2.051 58.436 56.400 -0.025 0.000 0.819 504 E CB -1.477 28.209 29.700 -0.022 0.000 0.739 504 E HN 0.600 nan 8.360 nan 0.000 0.458 505 S N -0.062 115.629 115.700 -0.015 0.000 2.515 505 S HA 0.068 4.533 4.470 -0.007 0.000 0.231 505 S C 2.145 176.740 174.600 -0.008 0.000 0.987 505 S CA 2.006 60.201 58.200 -0.008 0.000 0.936 505 S CB -0.347 62.851 63.200 -0.003 0.000 0.766 505 S HN 0.765 nan 8.310 nan 0.000 0.528 506 T N -2.780 111.767 114.554 -0.012 0.000 3.058 506 T HA 0.653 4.999 4.350 -0.007 0.000 0.278 506 T C 0.483 175.174 174.700 -0.015 0.000 0.974 506 T CA 0.373 62.466 62.100 -0.011 0.000 0.893 506 T CB 0.073 68.933 68.868 -0.012 0.000 1.138 506 T HN 0.473 nan 8.240 nan 0.000 0.529 507 A N 1.671 124.481 122.820 -0.017 0.000 2.438 507 A HA 0.673 4.988 4.320 -0.007 0.000 0.280 507 A C 0.717 178.293 177.584 -0.013 0.000 1.160 507 A CA -0.377 51.649 52.037 -0.018 0.000 0.821 507 A CB -0.861 18.126 19.000 -0.021 0.000 1.101 507 A HN 1.033 nan 8.150 nan 0.000 0.515 508 L N 3.251 124.467 121.223 -0.012 0.000 2.453 508 L HA 0.721 5.057 4.340 -0.007 0.000 0.261 508 L C -1.374 175.490 176.870 -0.009 0.000 1.179 508 L CA -1.654 53.181 54.840 -0.009 0.000 0.813 508 L CB -1.132 40.922 42.059 -0.008 0.000 1.110 508 L HN 0.756 nan 8.230 nan 0.000 0.466 509 P HA 0.509 nan 4.420 nan 0.000 0.272 509 P C -0.920 176.376 177.300 -0.007 0.000 1.240 509 P CA -0.390 62.705 63.100 -0.007 0.000 0.791 509 P CB 0.572 32.269 31.700 -0.006 0.000 0.978 510 Q N -1.531 118.265 119.800 -0.007 0.000 2.462 510 Q HA 0.489 4.824 4.340 -0.007 0.000 0.285 510 Q C -1.426 174.571 176.000 -0.005 0.000 1.035 510 Q CA -1.168 54.631 55.803 -0.006 0.000 0.799 510 Q CB 0.927 29.660 28.738 -0.007 0.000 1.452 510 Q HN 0.054 nan 8.270 nan 0.000 0.404 511 V N 1.577 121.488 119.914 -0.004 0.000 2.493 511 V HA 0.219 4.334 4.120 -0.007 0.000 0.292 511 V C 1.204 177.296 176.094 -0.003 0.000 1.016 511 V CA 0.687 62.985 62.300 -0.003 0.000 1.097 511 V CB -0.382 31.439 31.823 -0.002 0.000 0.947 511 V HN 0.665 nan 8.190 nan 0.000 0.479 512 L N 0.000 121.221 121.223 -0.003 0.000 2.949 512 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 512 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 512 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 512 L HN 0.000 nan 8.230 nan 0.000 0.502