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 1frg_1_H DATA FIRST_RESID 218 DATA SEQUENCE EVLLVESGGD LVKPGGFLKL ScAASGFTFS SFGMSWVRHT PDKRLEWVAT DATA SEQUENCE ISNGGGYTYY QDSVKGRFTI SRDNAKNTLF LEMTSLKSED AGLYYcARRE DATA SEQUENCE RYDEKGFAYW GRGTLVTVSA AKTTAPSVYP LAPVCGDTTG SSVTLGCLVK DATA SEQUENCE GYFPEPVTLT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV TSSTWPSQSI DATA SEQUENCE TCNVAHPASS TKVDKKIEPR 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 218 E HA 0.000 nan 4.350 nan 0.000 0.291 218 E C 0.000 176.610 176.600 0.017 0.000 1.382 218 E CA 0.000 56.415 56.400 0.025 0.000 0.976 218 E CB 0.000 29.725 29.700 0.041 0.000 0.812 219 V N 1.269 121.155 119.914 -0.046 0.000 2.655 219 V HA 0.265 4.385 4.120 -0.000 0.000 0.300 219 V C 0.164 176.284 176.094 0.043 0.000 1.044 219 V CA -0.062 62.193 62.300 -0.074 0.000 1.095 219 V CB 0.401 31.863 31.823 -0.601 0.000 0.952 219 V HN 0.563 nan 8.190 nan 0.000 0.485 220 L N 5.924 127.214 121.223 0.112 0.000 2.431 220 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 220 L C -1.054 175.884 176.870 0.114 0.000 0.978 220 L CA -0.049 54.848 54.840 0.095 0.000 0.822 220 L CB 1.877 43.971 42.059 0.058 0.000 1.310 220 L HN 0.510 nan 8.230 nan 0.000 0.409 221 L N 5.358 126.645 121.223 0.108 0.000 2.406 221 L HA 0.693 5.033 4.340 -0.000 0.000 0.272 221 L C -1.233 175.681 176.870 0.073 0.000 0.980 221 L CA -0.842 54.048 54.840 0.084 0.000 0.831 221 L CB 2.029 44.142 42.059 0.089 0.000 1.253 221 L HN 0.219 nan 8.230 nan 0.000 0.406 222 V N 2.270 122.207 119.914 0.039 0.000 2.409 222 V HA 0.305 4.425 4.120 -0.000 0.000 0.290 222 V C -0.270 175.858 176.094 0.056 0.000 1.017 222 V CA -0.561 61.769 62.300 0.050 0.000 0.841 222 V CB 1.999 33.839 31.823 0.028 0.000 1.003 222 V HN 0.690 nan 8.190 nan 0.000 0.426 223 E N 2.118 122.377 120.200 0.100 0.000 2.349 223 E HA 0.729 5.079 4.350 -0.000 0.000 0.265 223 E C -0.341 176.330 176.600 0.118 0.000 1.064 223 E CA 0.039 56.534 56.400 0.159 0.000 0.886 223 E CB 1.408 31.242 29.700 0.224 0.000 1.036 223 E HN 0.649 nan 8.360 nan 0.000 0.413 224 S N -0.362 115.413 115.700 0.126 0.000 2.570 224 S HA 0.662 5.132 4.470 -0.000 0.000 0.270 224 S C 0.252 174.881 174.600 0.047 0.000 1.149 224 S CA -0.204 58.038 58.200 0.069 0.000 0.837 224 S CB 1.835 65.070 63.200 0.058 0.000 1.124 224 S HN 0.756 nan 8.310 nan 0.000 0.465 225 G N 0.633 109.433 108.800 0.000 0.000 2.253 225 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.209 225 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.209 225 G C 0.435 175.277 174.900 -0.096 0.000 0.997 225 G CA -0.147 44.923 45.100 -0.050 0.000 0.640 225 G HN 1.179 nan 8.290 nan 0.000 0.496 226 G N 0.036 108.788 108.800 -0.079 0.000 2.441 226 G HA2 0.511 4.471 3.960 -0.000 0.000 0.243 226 G HA3 0.511 4.471 3.960 -0.000 0.000 0.243 226 G C -0.467 174.391 174.900 -0.070 0.000 1.281 226 G CA 1.173 46.217 45.100 -0.095 0.000 0.854 226 G HN 0.543 nan 8.290 nan 0.000 0.560 227 D N -0.328 120.025 120.400 -0.079 0.000 2.738 227 D HA 0.251 4.891 4.640 -0.000 0.000 0.308 227 D C -1.314 174.959 176.300 -0.045 0.000 1.311 227 D CA -0.695 53.269 54.000 -0.060 0.000 0.799 227 D CB 1.108 41.861 40.800 -0.079 0.000 1.332 227 D HN 0.400 nan 8.370 nan 0.000 0.441 228 L N 1.371 122.583 121.223 -0.019 0.000 2.278 228 L HA 0.692 5.032 4.340 -0.000 0.000 0.287 228 L C -1.448 175.424 176.870 0.004 0.000 1.072 228 L CA -0.152 54.703 54.840 0.025 0.000 0.819 228 L CB 0.784 42.883 42.059 0.067 0.000 1.176 228 L HN 0.181 nan 8.230 nan 0.000 0.435 229 V N 5.284 125.200 119.914 0.003 0.000 2.769 229 V HA 0.503 4.623 4.120 -0.000 0.000 0.312 229 V C -0.025 176.074 176.094 0.009 0.000 1.061 229 V CA -0.928 61.354 62.300 -0.029 0.000 0.931 229 V CB 2.194 33.973 31.823 -0.074 0.000 1.010 229 V HN 0.762 nan 8.190 nan 0.000 0.433 230 K N 5.068 125.468 120.400 -0.001 0.000 2.144 230 K HA 0.433 4.753 4.320 -0.000 0.000 0.270 230 K C -2.489 174.121 176.600 0.016 0.000 1.005 230 K CA -1.516 54.777 56.287 0.009 0.000 0.932 230 K CB 1.039 33.540 32.500 0.002 0.000 1.021 230 K HN 0.424 nan 8.250 nan 0.000 0.462 231 P HA -0.053 nan 4.420 nan 0.000 0.271 231 P C 0.571 177.892 177.300 0.035 0.000 1.218 231 P CA 0.508 63.626 63.100 0.031 0.000 0.780 231 P CB 0.918 32.631 31.700 0.022 0.000 0.901 232 G N 1.148 109.979 108.800 0.051 0.000 2.336 232 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.233 232 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.233 232 G C 0.670 175.622 174.900 0.088 0.000 1.053 232 G CA 0.202 45.337 45.100 0.058 0.000 0.625 232 G HN 0.883 nan 8.290 nan 0.000 0.511 233 G N 0.317 109.171 108.800 0.090 0.000 2.466 233 G HA2 0.612 4.572 3.960 -0.000 0.000 0.279 233 G HA3 0.612 4.572 3.960 -0.000 0.000 0.279 233 G C 0.044 175.071 174.900 0.212 0.000 1.410 233 G CA 0.454 45.645 45.100 0.151 0.000 1.065 233 G HN 1.524 nan 8.290 nan 0.000 0.547 234 F N -2.620 117.306 119.950 -0.040 0.000 2.613 234 F HA 0.843 5.369 4.527 -0.000 0.000 0.314 234 F C -1.228 174.511 175.800 -0.102 0.000 1.075 234 F CA -1.832 56.125 58.000 -0.071 0.000 0.945 234 F CB 1.740 40.702 39.000 -0.064 0.000 1.310 234 F HN 0.544 nan 8.300 nan 0.000 0.467 235 L N 2.114 123.202 121.223 -0.224 0.000 2.469 235 L HA 0.636 4.976 4.340 -0.000 0.000 0.256 235 L C -1.685 175.056 176.870 -0.215 0.000 1.006 235 L CA -0.620 54.026 54.840 -0.322 0.000 0.832 235 L CB 2.466 44.339 42.059 -0.311 0.000 1.421 235 L HN 0.922 nan 8.230 nan 0.000 0.410 236 K N 3.678 123.966 120.400 -0.186 0.000 2.541 236 K HA 0.625 4.945 4.320 -0.000 0.000 0.250 236 K C -1.934 174.588 176.600 -0.131 0.000 0.950 236 K CA -0.541 55.666 56.287 -0.134 0.000 0.805 236 K CB 1.242 33.728 32.500 -0.024 0.000 1.166 236 K HN 0.687 nan 8.250 nan 0.000 0.430 237 L N 1.707 122.804 121.223 -0.210 0.000 2.352 237 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 237 L C -0.115 176.815 176.870 0.099 0.000 1.034 237 L CA -0.942 53.797 54.840 -0.169 0.000 0.806 237 L CB 1.926 43.677 42.059 -0.513 0.000 1.244 237 L HN 0.588 nan 8.230 nan 0.000 0.447 238 S N -0.131 115.705 115.700 0.226 0.000 2.548 238 S HA 0.594 5.063 4.470 -0.000 0.000 0.286 238 S C -1.278 173.490 174.600 0.280 0.000 1.098 238 S CA -0.647 57.683 58.200 0.217 0.000 0.930 238 S CB 2.106 65.374 63.200 0.113 0.000 1.070 238 S HN 0.765 nan 8.310 nan 0.000 0.480 239 c N 2.006 120.667 118.600 0.101 0.000 2.609 239 c HA 0.903 5.473 4.570 -0.000 0.000 0.313 239 c C -0.673 173.337 174.090 -0.133 0.000 1.175 239 c CA -0.365 55.961 56.329 -0.005 0.000 1.434 239 c CB -0.078 42.323 42.510 -0.182 0.000 2.005 239 c HN 1.030 nan 8.230 nan 0.000 0.471 240 A N 4.187 126.939 122.820 -0.113 0.000 2.311 240 A HA 0.829 5.149 4.320 -0.000 0.000 0.306 240 A C -0.021 177.462 177.584 -0.170 0.000 1.189 240 A CA 0.076 51.999 52.037 -0.189 0.000 0.791 240 A CB 0.781 19.700 19.000 -0.135 0.000 1.172 240 A HN 2.136 nan 8.150 nan 0.000 0.481 241 A N 2.830 125.454 122.820 -0.327 0.000 2.294 241 A HA 0.643 4.963 4.320 -0.000 0.000 0.316 241 A C 0.288 177.688 177.584 -0.306 0.000 1.359 241 A CA -0.223 51.659 52.037 -0.258 0.000 0.956 241 A CB -0.131 18.650 19.000 -0.366 0.000 1.155 241 A HN 0.807 nan 8.150 nan 0.000 0.544 242 S N 0.799 116.435 115.700 -0.107 0.000 2.593 242 S HA 0.725 5.195 4.470 -0.000 0.000 0.297 242 S C 0.941 175.558 174.600 0.029 0.000 1.112 242 S CA 0.106 58.252 58.200 -0.090 0.000 1.043 242 S CB 1.587 64.762 63.200 -0.040 0.000 1.054 242 S HN 2.097 nan 8.310 nan 0.000 0.516 243 G N 0.899 109.699 108.800 0.000 0.000 2.137 243 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.237 243 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.237 243 G C -0.300 174.708 174.900 0.179 0.000 1.002 243 G CA 0.479 45.621 45.100 0.071 0.000 0.702 243 G HN 1.207 nan 8.290 nan 0.000 0.515 244 F N -3.143 116.780 119.950 -0.046 0.000 2.741 244 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 244 F C -0.177 175.690 175.800 0.111 0.000 1.149 244 F CA -1.111 56.879 58.000 -0.016 0.000 0.930 244 F CB 0.524 39.412 39.000 -0.186 0.000 1.312 244 F HN -0.018 nan 8.300 nan 0.000 0.450 245 T N 3.572 118.319 114.554 0.322 0.000 3.182 245 T HA 0.085 4.435 4.350 -0.000 0.000 0.274 245 T C 0.829 175.725 174.700 0.326 0.000 0.997 245 T CA 0.083 62.330 62.100 0.246 0.000 1.082 245 T CB -0.700 68.333 68.868 0.276 0.000 1.005 245 T HN 0.573 nan 8.240 nan 0.000 0.688 246 F N 3.537 123.348 119.950 -0.230 0.000 2.085 246 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 246 F C 2.423 178.299 175.800 0.126 0.000 1.096 246 F CA 2.227 60.073 58.000 -0.258 0.000 1.227 246 F CB -0.647 38.142 39.000 -0.352 0.000 0.983 246 F HN 0.541 nan 8.300 nan 0.000 0.482 247 S N -1.075 114.676 115.700 0.084 0.000 2.402 247 S HA -0.221 4.249 4.470 -0.000 0.000 0.233 247 S C 2.001 176.580 174.600 -0.036 0.000 1.030 247 S CA 1.445 59.648 58.200 0.006 0.000 1.003 247 S CB -0.815 62.428 63.200 0.072 0.000 0.813 247 S HN 0.412 nan 8.310 nan 0.000 0.477 248 S N 0.392 116.097 115.700 0.009 0.000 2.562 248 S HA 0.328 4.798 4.470 -0.000 0.000 0.221 248 S C -0.110 174.144 174.600 -0.577 0.000 0.975 248 S CA 0.188 58.232 58.200 -0.261 0.000 0.918 248 S CB -0.105 62.921 63.200 -0.290 0.000 0.772 248 S HN 0.427 nan 8.310 nan 0.000 0.531 249 F N 0.698 120.603 119.950 -0.075 0.000 2.551 249 F HA 0.606 5.133 4.527 -0.000 0.000 0.316 249 F C 0.861 176.567 175.800 -0.156 0.000 1.089 249 F CA -1.239 56.700 58.000 -0.103 0.000 0.915 249 F CB 0.919 39.925 39.000 0.010 0.000 1.186 249 F HN -0.039 nan 8.300 nan 0.000 0.456 250 G N 2.474 111.304 108.800 0.050 0.000 2.606 250 G HA2 0.528 4.488 3.960 -0.000 0.000 0.252 250 G HA3 0.528 4.488 3.960 -0.000 0.000 0.252 250 G C -0.636 174.298 174.900 0.057 0.000 1.206 250 G CA -0.527 44.588 45.100 0.026 0.000 0.861 250 G HN 0.418 nan 8.290 nan 0.000 0.561 251 M N -0.216 119.417 119.600 0.054 0.000 2.550 251 M HA 0.469 4.949 4.480 -0.000 0.000 0.292 251 M C -0.651 175.694 176.300 0.074 0.000 1.221 251 M CA -0.601 54.725 55.300 0.043 0.000 0.873 251 M CB 2.047 34.654 32.600 0.011 0.000 1.727 251 M HN 0.473 nan 8.290 nan 0.000 0.459 252 S N 0.072 115.786 115.700 0.023 0.000 2.632 252 S HA 0.733 5.203 4.470 -0.000 0.000 0.289 252 S C -1.921 172.595 174.600 -0.140 0.000 1.115 252 S CA -0.651 57.611 58.200 0.104 0.000 0.889 252 S CB 1.814 65.225 63.200 0.350 0.000 1.116 252 S HN 0.626 nan 8.310 nan 0.000 0.486 253 W N 1.210 122.528 121.300 0.031 0.000 2.532 253 W HA 0.654 5.314 4.660 -0.000 0.000 0.321 253 W C -1.043 175.467 176.519 -0.014 0.000 1.037 253 W CA -0.511 56.858 57.345 0.039 0.000 1.220 253 W CB 1.300 30.839 29.460 0.131 0.000 1.361 253 W HN 0.305 nan 8.180 nan 0.000 0.468 254 V N 4.216 124.241 119.914 0.185 0.000 2.628 254 V HA 0.575 4.694 4.120 -0.000 0.000 0.306 254 V C -0.108 176.126 176.094 0.232 0.000 1.045 254 V CA -1.299 61.090 62.300 0.148 0.000 0.905 254 V CB 1.695 33.491 31.823 -0.045 0.000 0.997 254 V HN 0.508 nan 8.190 nan 0.000 0.436 255 R N 2.262 122.829 120.500 0.111 0.000 2.711 255 R HA 0.488 4.828 4.340 -0.000 0.000 0.284 255 R C -1.214 175.166 176.300 0.134 0.000 0.968 255 R CA -0.639 55.381 56.100 -0.134 0.000 0.924 255 R CB 1.494 31.570 30.300 -0.374 0.000 1.162 255 R HN 0.967 nan 8.270 nan 0.000 0.465 256 H N 2.917 121.982 119.070 -0.009 0.000 2.708 256 H HA 0.181 4.737 4.556 -0.000 0.000 0.320 256 H C -0.539 174.805 175.328 0.027 0.000 0.991 256 H CA -0.547 55.557 56.048 0.094 0.000 1.243 256 H CB 1.316 31.222 29.762 0.239 0.000 1.446 256 H HN 0.792 nan 8.280 nan 0.000 0.502 257 T N 2.103 116.630 114.554 -0.045 0.000 2.868 257 T HA 0.127 4.477 4.350 -0.000 0.000 0.292 257 T C -1.739 172.874 174.700 -0.145 0.000 1.028 257 T CA -1.613 60.450 62.100 -0.061 0.000 1.059 257 T CB 1.514 70.379 68.868 -0.006 0.000 0.991 257 T HN 0.381 nan 8.240 nan 0.000 0.531 258 P HA -0.080 nan 4.420 nan 0.000 0.218 258 P C 0.789 178.056 177.300 -0.055 0.000 1.148 258 P CA 0.992 64.063 63.100 -0.048 0.000 0.822 258 P CB -0.067 31.641 31.700 0.013 0.000 0.784 259 D N -0.529 119.849 120.400 -0.037 0.000 2.332 259 D HA -0.017 4.623 4.640 -0.000 0.000 0.244 259 D C 0.568 176.846 176.300 -0.036 0.000 1.136 259 D CA 0.137 54.125 54.000 -0.019 0.000 0.884 259 D CB -0.331 40.473 40.800 0.006 0.000 0.906 259 D HN 0.178 nan 8.370 nan 0.000 0.520 260 K N -0.613 119.717 120.400 -0.117 0.000 3.596 260 K HA -0.222 4.098 4.320 -0.000 0.000 0.295 260 K C 0.458 177.054 176.600 -0.006 0.000 1.230 260 K CA 0.869 57.067 56.287 -0.148 0.000 1.029 260 K CB -0.899 31.592 32.500 -0.016 0.000 1.303 260 K HN 0.275 nan 8.250 nan 0.000 0.442 261 R N 0.989 121.509 120.500 0.033 0.000 2.756 261 R HA 0.167 4.507 4.340 -0.000 0.000 0.264 261 R C 0.375 176.808 176.300 0.223 0.000 1.026 261 R CA 0.239 56.406 56.100 0.113 0.000 1.121 261 R CB 0.257 30.605 30.300 0.081 0.000 0.999 261 R HN 0.100 nan 8.270 nan 0.000 0.449 262 L N 1.821 123.182 121.223 0.231 0.000 2.309 262 L HA 0.353 4.693 4.340 -0.000 0.000 0.282 262 L C -0.184 176.812 176.870 0.209 0.000 1.036 262 L CA -0.298 54.695 54.840 0.256 0.000 0.806 262 L CB 1.649 43.831 42.059 0.204 0.000 1.220 262 L HN 0.570 nan 8.230 nan 0.000 0.429 263 E N 1.708 122.034 120.200 0.209 0.000 2.241 263 E HA 0.168 4.518 4.350 -0.000 0.000 0.263 263 E C -1.519 175.240 176.600 0.266 0.000 0.882 263 E CA -0.672 55.853 56.400 0.207 0.000 0.769 263 E CB 1.556 31.337 29.700 0.136 0.000 1.185 263 E HN 0.391 nan 8.360 nan 0.000 0.415 264 W N 5.556 126.930 121.300 0.122 0.000 2.251 264 W HA 0.171 4.830 4.660 -0.000 0.000 0.327 264 W C -0.321 176.293 176.519 0.158 0.000 1.361 264 W CA 0.006 57.427 57.345 0.126 0.000 1.234 264 W CB 0.689 30.238 29.460 0.149 0.000 1.212 264 W HN 0.399 nan 8.180 nan 0.000 0.557 265 V N 4.980 124.707 119.914 -0.310 0.000 2.627 265 V HA 0.418 4.538 4.120 -0.000 0.000 0.239 265 V C 0.785 176.474 176.094 -0.675 0.000 1.077 265 V CA 1.166 63.291 62.300 -0.293 0.000 1.103 265 V CB -0.539 31.354 31.823 0.116 0.000 0.802 265 V HN 0.723 nan 8.190 nan 0.000 0.482 266 A N -1.156 121.241 122.820 -0.704 0.000 2.604 266 A HA 0.705 5.024 4.320 -0.000 0.000 0.295 266 A C -0.730 176.810 177.584 -0.074 0.000 1.067 266 A CA -0.285 51.438 52.037 -0.524 0.000 0.683 266 A CB 1.638 20.491 19.000 -0.245 0.000 1.281 266 A HN 0.088 nan 8.150 nan 0.000 0.407 267 T N 1.322 115.991 114.554 0.192 0.000 2.893 267 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 267 T C -0.811 174.050 174.700 0.269 0.000 1.028 267 T CA -0.256 62.083 62.100 0.398 0.000 0.995 267 T CB 1.385 70.613 68.868 0.600 0.000 1.051 267 T HN 0.696 nan 8.240 nan 0.000 0.470 268 I N 2.298 123.005 120.570 0.228 0.000 2.545 268 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 268 I C 0.396 176.622 176.117 0.181 0.000 1.040 268 I CA -0.620 60.786 61.300 0.175 0.000 1.068 268 I CB 1.798 39.888 38.000 0.149 0.000 1.251 268 I HN 0.820 nan 8.210 nan 0.000 0.424 269 S N 4.638 120.454 115.700 0.193 0.000 2.624 269 S HA 0.096 4.566 4.470 -0.000 0.000 0.263 269 S C 1.087 175.723 174.600 0.060 0.000 1.287 269 S CA -0.413 57.870 58.200 0.138 0.000 0.990 269 S CB 0.672 63.983 63.200 0.184 0.000 0.950 269 S HN 0.784 nan 8.310 nan 0.000 0.561 270 N N 0.434 119.128 118.700 -0.009 0.000 2.513 270 N HA -0.045 4.695 4.740 -0.000 0.000 0.187 270 N C 1.144 176.637 175.510 -0.028 0.000 1.056 270 N CA 1.398 54.409 53.050 -0.065 0.000 0.907 270 N CB -0.880 37.533 38.487 -0.125 0.000 0.954 270 N HN 0.779 nan 8.380 nan 0.000 0.445 271 G N -1.713 107.112 108.800 0.041 0.000 2.781 271 G HA2 0.401 4.361 3.960 -0.000 0.000 0.208 271 G HA3 0.401 4.361 3.960 -0.000 0.000 0.208 271 G C 0.844 175.786 174.900 0.069 0.000 1.099 271 G CA 0.205 45.336 45.100 0.053 0.000 0.776 271 G HN 0.678 nan 8.290 nan 0.000 0.532 272 G N -1.004 107.853 108.800 0.095 0.000 2.175 272 G HA2 0.032 3.992 3.960 -0.000 0.000 0.182 272 G HA3 0.032 3.992 3.960 -0.000 0.000 0.182 272 G C 0.881 175.822 174.900 0.067 0.000 1.003 272 G CA 0.234 45.390 45.100 0.093 0.000 0.666 272 G HN 1.157 nan 8.290 nan 0.000 0.506 273 G N -0.598 108.236 108.800 0.058 0.000 3.519 273 G HA2 0.519 4.479 3.960 -0.000 0.000 0.269 273 G HA3 0.519 4.479 3.960 -0.000 0.000 0.269 273 G C -0.192 174.561 174.900 -0.244 0.000 1.028 273 G CA -0.243 44.798 45.100 -0.099 0.000 0.809 273 G HN 0.422 nan 8.290 nan 0.000 0.521 274 Y N 0.764 121.017 120.300 -0.079 0.000 2.354 274 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 274 Y C -0.229 175.458 175.900 -0.355 0.000 1.011 274 Y CA -1.059 56.897 58.100 -0.240 0.000 1.099 274 Y CB 2.166 40.530 38.460 -0.161 0.000 1.179 274 Y HN 0.066 nan 8.280 nan 0.000 0.442 275 T N -0.366 113.988 114.554 -0.334 0.000 2.921 275 T HA 0.653 5.002 4.350 -0.000 0.000 0.297 275 T C -1.371 173.102 174.700 -0.380 0.000 1.013 275 T CA -0.961 60.985 62.100 -0.258 0.000 0.990 275 T CB 0.939 69.803 68.868 -0.006 0.000 1.023 275 T HN 0.331 nan 8.240 nan 0.000 0.447 276 Y N 1.275 121.561 120.300 -0.022 0.000 2.393 276 Y HA 0.660 5.210 4.550 -0.000 0.000 0.341 276 Y C -0.636 175.195 175.900 -0.116 0.000 0.988 276 Y CA -1.198 56.995 58.100 0.155 0.000 1.078 276 Y CB 1.543 40.221 38.460 0.364 0.000 1.203 276 Y HN 0.672 nan 8.280 nan 0.000 0.453 277 Y N 0.479 120.915 120.300 0.226 0.000 2.499 277 Y HA 0.361 4.910 4.550 -0.000 0.000 0.347 277 Y C -0.254 175.567 175.900 -0.131 0.000 0.987 277 Y CA -1.392 56.672 58.100 -0.059 0.000 1.044 277 Y CB 1.976 40.430 38.460 -0.010 0.000 1.245 277 Y HN 0.458 nan 8.280 nan 0.000 0.461 278 Q N 1.533 121.202 119.800 -0.218 0.000 2.313 278 Q HA 0.093 4.433 4.340 -0.000 0.000 0.266 278 Q C 0.139 176.172 176.000 0.055 0.000 0.989 278 Q CA 0.302 56.072 55.803 -0.055 0.000 0.890 278 Q CB 0.836 29.492 28.738 -0.136 0.000 1.200 278 Q HN 0.688 nan 8.270 nan 0.000 0.396 279 D N 1.251 121.721 120.400 0.116 0.000 2.239 279 D HA -0.212 4.428 4.640 -0.000 0.000 0.202 279 D C 1.022 177.319 176.300 -0.005 0.000 0.993 279 D CA 1.920 55.960 54.000 0.068 0.000 0.874 279 D CB 0.124 40.974 40.800 0.082 0.000 0.922 279 D HN 0.692 nan 8.370 nan 0.000 0.464 280 S N -1.117 114.564 115.700 -0.032 0.000 2.603 280 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 280 S C 1.629 176.094 174.600 -0.226 0.000 0.967 280 S CA -0.019 58.127 58.200 -0.091 0.000 0.920 280 S CB 0.526 63.691 63.200 -0.058 0.000 0.773 280 S HN 0.125 nan 8.310 nan 0.000 0.529 281 V N 0.208 119.959 119.914 -0.272 0.000 3.484 281 V HA 0.267 4.387 4.120 -0.000 0.000 0.252 281 V C 0.873 176.758 176.094 -0.348 0.000 1.282 281 V CA -0.072 61.912 62.300 -0.527 0.000 1.104 281 V CB 0.124 31.722 31.823 -0.375 0.000 0.868 281 V HN 0.320 nan 8.190 nan 0.000 0.457 282 K N 0.337 120.617 120.400 -0.200 0.000 2.527 282 K HA 0.261 4.581 4.320 -0.000 0.000 0.278 282 K C 1.326 177.779 176.600 -0.244 0.000 0.981 282 K CA 1.200 57.337 56.287 -0.251 0.000 1.009 282 K CB 0.381 32.828 32.500 -0.089 0.000 0.895 282 K HN 0.379 nan 8.250 nan 0.000 0.493 283 G N 3.694 112.323 108.800 -0.285 0.000 3.909 283 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 283 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 283 G C 1.003 175.815 174.900 -0.147 0.000 1.404 283 G CA 0.380 45.373 45.100 -0.179 0.000 0.905 283 G HN 0.698 nan 8.290 nan 0.000 0.589 284 R N -0.394 120.028 120.500 -0.130 0.000 2.127 284 R HA 0.322 4.662 4.340 -0.000 0.000 0.217 284 R C 0.636 177.110 176.300 0.290 0.000 1.074 284 R CA 0.801 56.916 56.100 0.025 0.000 0.991 284 R CB 0.023 30.316 30.300 -0.011 0.000 0.895 284 R HN 0.320 nan 8.270 nan 0.000 0.450 285 F N 0.189 120.088 119.950 -0.085 0.000 2.483 285 F HA 0.438 4.965 4.527 -0.000 0.000 0.329 285 F C 0.251 176.066 175.800 0.026 0.000 1.064 285 F CA -1.411 56.588 58.000 -0.002 0.000 0.986 285 F CB 1.867 40.914 39.000 0.077 0.000 1.218 285 F HN -0.340 nan 8.300 nan 0.000 0.484 286 T N 2.887 117.631 114.554 0.316 0.000 3.143 286 T HA 0.372 4.722 4.350 -0.000 0.000 0.312 286 T C -0.891 173.997 174.700 0.313 0.000 0.986 286 T CA -0.341 61.960 62.100 0.335 0.000 1.024 286 T CB 1.075 70.028 68.868 0.142 0.000 1.030 286 T HN 0.496 nan 8.240 nan 0.000 0.448 287 I N 3.898 124.695 120.570 0.379 0.000 2.325 287 I HA 0.555 4.724 4.170 -0.000 0.000 0.291 287 I C -0.096 176.195 176.117 0.290 0.000 1.019 287 I CA 0.120 61.599 61.300 0.299 0.000 1.302 287 I CB 0.547 38.688 38.000 0.236 0.000 1.401 287 I HN 0.589 nan 8.210 nan 0.000 0.485 288 S N 7.436 123.348 115.700 0.353 0.000 2.715 288 S HA 0.788 5.258 4.470 -0.000 0.000 0.307 288 S C -0.813 174.054 174.600 0.445 0.000 1.119 288 S CA -0.972 57.439 58.200 0.352 0.000 0.937 288 S CB 2.086 65.485 63.200 0.332 0.000 1.150 288 S HN 0.788 nan 8.310 nan 0.000 0.521 289 R N -0.211 120.534 120.500 0.409 0.000 2.734 289 R HA 0.654 4.994 4.340 -0.000 0.000 0.271 289 R C -2.475 174.059 176.300 0.390 0.000 1.021 289 R CA -0.749 55.583 56.100 0.387 0.000 0.893 289 R CB 1.239 31.723 30.300 0.307 0.000 1.244 289 R HN 0.550 nan 8.270 nan 0.000 0.464 290 D N 0.832 121.457 120.400 0.376 0.000 2.378 290 D HA 0.218 4.858 4.640 -0.000 0.000 0.265 290 D C -0.449 176.013 176.300 0.270 0.000 1.229 290 D CA -0.544 53.639 54.000 0.304 0.000 0.914 290 D CB 0.897 41.913 40.800 0.360 0.000 1.140 290 D HN 0.547 nan 8.370 nan 0.000 0.516 291 N N 1.506 120.378 118.700 0.287 0.000 2.503 291 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 291 N C 1.546 177.177 175.510 0.202 0.000 1.048 291 N CA 1.063 54.311 53.050 0.331 0.000 0.905 291 N CB 0.137 38.746 38.487 0.203 0.000 0.951 291 N HN 0.524 nan 8.380 nan 0.000 0.446 292 A N 0.551 123.447 122.820 0.127 0.000 1.898 292 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 292 A C 1.779 179.375 177.584 0.020 0.000 1.183 292 A CA 1.063 53.141 52.037 0.069 0.000 0.622 292 A CB 0.006 19.046 19.000 0.067 0.000 0.824 292 A HN 0.159 nan 8.150 nan 0.000 0.444 293 K N -0.656 119.748 120.400 0.007 0.000 2.387 293 K HA 0.106 4.425 4.320 -0.000 0.000 0.198 293 K C -0.489 175.986 176.600 -0.207 0.000 1.022 293 K CA -0.031 56.223 56.287 -0.055 0.000 1.128 293 K CB 0.150 32.655 32.500 0.008 0.000 0.853 293 K HN 0.395 nan 8.250 nan 0.000 0.523 294 N N 1.764 120.259 118.700 -0.340 0.000 2.714 294 N HA -0.133 4.607 4.740 -0.000 0.000 0.253 294 N C -1.523 173.361 175.510 -1.043 0.000 1.024 294 N CA 1.184 53.685 53.050 -0.915 0.000 0.726 294 N CB -1.043 37.070 38.487 -0.623 0.000 0.908 294 N HN 0.141 nan 8.380 nan 0.000 0.542 295 T N -0.304 113.803 114.554 -0.744 0.000 2.912 295 T HA 0.630 4.980 4.350 -0.000 0.000 0.299 295 T C -0.428 174.035 174.700 -0.395 0.000 1.052 295 T CA -0.693 61.063 62.100 -0.574 0.000 0.996 295 T CB 2.373 70.921 68.868 -0.533 0.000 1.070 295 T HN 0.210 nan 8.240 nan 0.000 0.465 296 L N 2.385 123.400 121.223 -0.346 0.000 2.333 296 L HA 0.919 5.258 4.340 -0.000 0.000 0.269 296 L C -1.872 174.849 176.870 -0.248 0.000 1.010 296 L CA -0.492 54.314 54.840 -0.056 0.000 0.818 296 L CB 1.081 43.223 42.059 0.139 0.000 1.306 296 L HN 0.633 nan 8.230 nan 0.000 0.430 297 F N 3.678 123.881 119.950 0.422 0.000 2.629 297 F HA 0.718 5.245 4.527 -0.000 0.000 0.316 297 F C -1.014 174.945 175.800 0.265 0.000 1.081 297 F CA -0.709 57.483 58.000 0.321 0.000 0.954 297 F CB 1.988 41.084 39.000 0.160 0.000 1.337 297 F HN 0.355 nan 8.300 nan 0.000 0.474 298 L N 1.673 122.972 121.223 0.126 0.000 2.541 298 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 298 L C -1.286 175.458 176.870 -0.211 0.000 0.966 298 L CA -0.163 54.559 54.840 -0.197 0.000 0.871 298 L CB 1.553 43.075 42.059 -0.896 0.000 1.232 298 L HN 0.554 nan 8.230 nan 0.000 0.408 299 E N 5.112 125.260 120.200 -0.085 0.000 2.259 299 E HA 0.588 4.938 4.350 -0.000 0.000 0.281 299 E C -0.928 175.565 176.600 -0.178 0.000 1.027 299 E CA 0.163 56.508 56.400 -0.091 0.000 0.838 299 E CB 1.372 31.062 29.700 -0.016 0.000 1.066 299 E HN 0.529 nan 8.360 nan 0.000 0.401 300 M N 2.351 121.798 119.600 -0.255 0.000 2.259 300 M HA 0.339 4.819 4.480 -0.000 0.000 0.304 300 M C -0.743 175.526 176.300 -0.051 0.000 1.019 300 M CA -0.693 54.333 55.300 -0.456 0.000 0.922 300 M CB 2.075 34.069 32.600 -1.010 0.000 1.600 300 M HN 0.539 nan 8.290 nan 0.000 0.433 301 T N -1.643 113.006 114.554 0.158 0.000 2.916 301 T HA 0.613 4.962 4.350 -0.000 0.000 0.292 301 T C 0.043 174.864 174.700 0.203 0.000 1.055 301 T CA -0.777 61.426 62.100 0.172 0.000 1.009 301 T CB 1.580 70.500 68.868 0.088 0.000 1.118 301 T HN 0.681 nan 8.240 nan 0.000 0.497 302 S N 0.327 116.115 115.700 0.147 0.000 3.608 302 S HA -0.129 4.341 4.470 -0.000 0.000 0.382 302 S C 0.174 174.853 174.600 0.132 0.000 0.945 302 S CA -0.069 58.198 58.200 0.111 0.000 1.256 302 S CB -2.117 61.124 63.200 0.069 0.000 0.913 302 S HN 0.748 nan 8.310 nan 0.000 0.518 303 L N 1.228 122.537 121.223 0.144 0.000 2.500 303 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 303 L C 0.952 177.884 176.870 0.104 0.000 1.149 303 L CA 0.370 55.303 54.840 0.154 0.000 0.897 303 L CB 0.246 42.372 42.059 0.110 0.000 1.178 303 L HN 0.264 nan 8.230 nan 0.000 0.473 304 K N 1.762 122.225 120.400 0.105 0.000 2.168 304 K HA 0.178 4.498 4.320 -0.000 0.000 0.258 304 K C 1.105 177.754 176.600 0.082 0.000 1.010 304 K CA -0.475 55.855 56.287 0.071 0.000 0.929 304 K CB 1.076 33.608 32.500 0.052 0.000 0.998 304 K HN 0.440 nan 8.250 nan 0.000 0.479 305 S N 1.603 117.339 115.700 0.059 0.000 2.383 305 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 305 S C 1.181 175.827 174.600 0.076 0.000 1.030 305 S CA 1.466 59.704 58.200 0.062 0.000 1.002 305 S CB -0.237 62.986 63.200 0.038 0.000 0.829 305 S HN 0.719 nan 8.310 nan 0.000 0.467 306 E N 0.673 120.914 120.200 0.068 0.000 2.520 306 E HA -0.087 4.263 4.350 -0.000 0.000 0.201 306 E C -0.112 176.554 176.600 0.109 0.000 1.122 306 E CA 0.534 56.977 56.400 0.072 0.000 0.896 306 E CB -0.137 29.592 29.700 0.049 0.000 0.891 306 E HN 0.411 nan 8.360 nan 0.000 0.533 307 D N 0.903 121.397 120.400 0.157 0.000 2.407 307 D HA 0.150 4.790 4.640 -0.000 0.000 0.208 307 D C 0.545 177.027 176.300 0.303 0.000 1.083 307 D CA 0.091 54.251 54.000 0.266 0.000 0.844 307 D CB 0.585 41.597 40.800 0.352 0.000 0.967 307 D HN 0.256 nan 8.370 nan 0.000 0.506 308 A N 0.538 123.482 122.820 0.206 0.000 2.466 308 A HA 0.545 4.865 4.320 -0.000 0.000 0.238 308 A C 0.918 178.625 177.584 0.205 0.000 1.074 308 A CA 0.826 52.984 52.037 0.202 0.000 0.774 308 A CB 0.397 19.480 19.000 0.138 0.000 1.015 308 A HN 0.253 nan 8.150 nan 0.000 0.498 309 G N -0.956 107.977 108.800 0.223 0.000 2.356 309 G HA2 0.479 4.438 3.960 -0.000 0.000 0.300 309 G HA3 0.479 4.438 3.960 -0.000 0.000 0.300 309 G C -1.752 173.259 174.900 0.185 0.000 1.331 309 G CA -0.460 44.716 45.100 0.127 0.000 0.905 309 G HN 1.459 nan 8.290 nan 0.000 0.587 310 L N 0.294 121.557 121.223 0.065 0.000 2.282 310 L HA 0.798 5.138 4.340 -0.000 0.000 0.288 310 L C -1.153 175.669 176.870 -0.080 0.000 1.033 310 L CA -1.135 53.723 54.840 0.031 0.000 0.807 310 L CB 0.733 42.761 42.059 -0.053 0.000 1.209 310 L HN 0.495 nan 8.230 nan 0.000 0.423 311 Y N 4.801 125.061 120.300 -0.066 0.000 2.328 311 Y HA 0.461 5.011 4.550 -0.000 0.000 0.337 311 Y C -0.889 175.074 175.900 0.105 0.000 1.008 311 Y CA -0.044 58.116 58.100 0.099 0.000 1.129 311 Y CB 1.060 39.587 38.460 0.112 0.000 1.185 311 Y HN 0.428 nan 8.280 nan 0.000 0.476 312 Y N 2.099 122.665 120.300 0.444 0.000 2.335 312 Y HA 0.437 4.987 4.550 -0.000 0.000 0.338 312 Y C 0.088 176.027 175.900 0.065 0.000 0.977 312 Y CA -1.488 56.798 58.100 0.311 0.000 1.114 312 Y CB 1.025 39.734 38.460 0.415 0.000 1.182 312 Y HN 0.670 nan 8.280 nan 0.000 0.463 313 c N 1.246 119.740 118.600 -0.178 0.000 2.463 313 c HA 0.968 5.538 4.570 -0.000 0.000 0.380 313 c C 0.293 174.172 174.090 -0.352 0.000 1.264 313 c CA -0.796 55.139 56.329 -0.658 0.000 2.161 313 c CB -0.334 41.575 42.510 -1.001 0.000 2.515 313 c HN 0.965 nan 8.230 nan 0.000 0.565 314 A N 3.364 125.903 122.820 -0.469 0.000 2.414 314 A HA 0.770 5.089 4.320 -0.000 0.000 0.306 314 A C -0.311 177.148 177.584 -0.208 0.000 1.054 314 A CA -0.680 51.050 52.037 -0.512 0.000 0.724 314 A CB 1.004 19.264 19.000 -1.234 0.000 1.267 314 A HN 0.961 nan 8.150 nan 0.000 0.418 315 R N 0.543 120.981 120.500 -0.103 0.000 2.490 315 R HA 0.321 4.661 4.340 -0.000 0.000 0.280 315 R C -0.621 175.698 176.300 0.030 0.000 1.077 315 R CA -0.382 55.684 56.100 -0.056 0.000 1.065 315 R CB 0.558 30.716 30.300 -0.236 0.000 1.003 315 R HN 0.687 nan 8.270 nan 0.000 0.470 316 R N 2.013 122.532 120.500 0.031 0.000 2.229 316 R HA 0.078 4.417 4.340 -0.000 0.000 0.328 316 R C -0.736 175.577 176.300 0.021 0.000 1.009 316 R CA -0.256 55.840 56.100 -0.006 0.000 0.864 316 R CB 0.856 31.174 30.300 0.031 0.000 1.085 316 R HN 0.400 nan 8.270 nan 0.000 0.453 317 E N 4.295 124.459 120.200 -0.060 0.000 1.842 317 E HA -0.014 4.335 4.350 -0.000 0.000 0.278 317 E C 0.644 177.249 176.600 0.008 0.000 1.171 317 E CA 0.015 56.432 56.400 0.028 0.000 1.127 317 E CB 0.303 29.985 29.700 -0.030 0.000 1.100 317 E HN 0.422 nan 8.360 nan 0.000 0.456 318 R N 1.305 121.811 120.500 0.011 0.000 2.117 318 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 318 R C 0.575 176.678 176.300 -0.329 0.000 1.143 318 R CA 1.596 57.522 56.100 -0.289 0.000 0.968 318 R CB 0.088 30.009 30.300 -0.632 0.000 0.863 318 R HN 0.386 nan 8.270 nan 0.000 0.444 319 Y N -0.570 119.736 120.300 0.011 0.000 2.441 319 Y HA 0.112 4.662 4.550 -0.000 0.000 0.288 319 Y C 1.989 177.887 175.900 -0.003 0.000 1.118 319 Y CA 0.471 58.563 58.100 -0.012 0.000 1.215 319 Y CB 0.100 38.565 38.460 0.010 0.000 1.118 319 Y HN 0.023 nan 8.280 nan 0.000 0.547 320 D N 0.286 120.781 120.400 0.159 0.000 2.348 320 D HA -0.064 4.575 4.640 -0.000 0.000 0.211 320 D C -0.090 176.209 176.300 -0.002 0.000 0.998 320 D CA 0.529 54.572 54.000 0.071 0.000 0.873 320 D CB 0.028 40.868 40.800 0.067 0.000 0.925 320 D HN 0.402 nan 8.370 nan 0.000 0.524 321 E N 0.674 120.851 120.200 -0.037 0.000 2.238 321 E HA -0.253 4.096 4.350 -0.000 0.000 0.219 321 E C 0.804 177.336 176.600 -0.114 0.000 1.275 321 E CA 0.433 56.775 56.400 -0.097 0.000 0.714 321 E CB -1.170 28.475 29.700 -0.090 0.000 1.154 321 E HN 0.524 nan 8.360 nan 0.000 0.363 322 K N -0.154 120.175 120.400 -0.118 0.000 2.387 322 K HA 0.341 4.661 4.320 -0.000 0.000 0.203 322 K C 0.789 177.285 176.600 -0.172 0.000 1.030 322 K CA 0.344 56.559 56.287 -0.120 0.000 1.099 322 K CB 1.016 33.470 32.500 -0.077 0.000 0.863 322 K HN 0.299 nan 8.250 nan 0.000 0.529 323 G N 1.091 109.720 108.800 -0.285 0.000 2.466 323 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.316 323 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.316 323 G C -1.306 173.294 174.900 -0.499 0.000 1.270 323 G CA -0.838 44.017 45.100 -0.408 0.000 0.982 323 G HN 0.103 nan 8.290 nan 0.000 0.506 324 F N 1.884 121.773 119.950 -0.102 0.000 2.423 324 F HA 0.586 5.113 4.527 -0.000 0.000 0.356 324 F C 1.445 177.188 175.800 -0.095 0.000 1.170 324 F CA 0.351 58.223 58.000 -0.212 0.000 1.163 324 F CB 1.100 39.822 39.000 -0.463 0.000 1.318 324 F HN 0.805 nan 8.300 nan 0.000 0.569 325 A N 2.677 125.442 122.820 -0.093 0.000 2.095 325 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 325 A C -0.205 177.070 177.584 -0.515 0.000 1.162 325 A CA 0.560 52.417 52.037 -0.300 0.000 0.753 325 A CB -0.180 18.501 19.000 -0.531 0.000 0.840 325 A HN 0.533 nan 8.150 nan 0.000 0.468 326 Y N -1.562 118.724 120.300 -0.024 0.000 2.326 326 Y HA 0.488 5.038 4.550 -0.000 0.000 0.331 326 Y C -0.748 175.127 175.900 -0.042 0.000 0.962 326 Y CA -1.038 57.050 58.100 -0.019 0.000 1.167 326 Y CB 0.847 39.200 38.460 -0.179 0.000 1.148 326 Y HN 0.297 nan 8.280 nan 0.000 0.463 327 W N 1.177 122.492 121.300 0.026 0.000 2.647 327 W HA 0.724 5.384 4.660 -0.000 0.000 0.353 327 W C 0.556 177.104 176.519 0.049 0.000 1.080 327 W CA -0.729 56.604 57.345 -0.019 0.000 1.208 327 W CB 1.437 30.803 29.460 -0.156 0.000 1.396 327 W HN 0.641 nan 8.180 nan 0.000 0.573 328 G N 0.444 109.462 108.800 0.364 0.000 2.543 328 G HA2 0.359 4.319 3.960 -0.000 0.000 0.267 328 G HA3 0.359 4.319 3.960 -0.000 0.000 0.267 328 G C 0.593 175.709 174.900 0.360 0.000 1.406 328 G CA -0.657 44.612 45.100 0.282 0.000 1.048 328 G HN 0.596 nan 8.290 nan 0.000 0.548 329 R N -1.612 119.050 120.500 0.271 0.000 2.156 329 R HA 0.448 4.788 4.340 -0.000 0.000 0.207 329 R C 0.800 177.236 176.300 0.227 0.000 1.040 329 R CA 0.645 56.893 56.100 0.247 0.000 1.013 329 R CB 0.019 30.404 30.300 0.141 0.000 0.931 329 R HN 1.393 nan 8.270 nan 0.000 0.465 330 G N 0.184 109.051 108.800 0.112 0.000 2.841 330 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.684 330 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.684 330 G C -1.161 173.735 174.900 -0.006 0.000 1.273 330 G CA -0.276 44.729 45.100 -0.158 0.000 0.811 330 G HN 0.166 nan 8.290 nan 0.000 0.631 331 T N 0.887 115.473 114.554 0.053 0.000 2.841 331 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 331 T C -0.415 174.327 174.700 0.071 0.000 1.000 331 T CA -0.523 61.617 62.100 0.066 0.000 0.977 331 T CB 1.280 70.202 68.868 0.090 0.000 0.979 331 T HN 1.401 nan 8.240 nan 0.000 0.446 332 L N 6.457 127.705 121.223 0.041 0.000 2.264 332 L HA 0.688 5.028 4.340 -0.000 0.000 0.289 332 L C -0.866 176.026 176.870 0.036 0.000 1.044 332 L CA -0.277 54.601 54.840 0.062 0.000 0.807 332 L CB 1.056 43.138 42.059 0.037 0.000 1.192 332 L HN 0.450 nan 8.230 nan 0.000 0.425 333 V N 4.566 124.526 119.914 0.077 0.000 2.370 333 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 333 V C 0.163 176.300 176.094 0.073 0.000 1.029 333 V CA -0.355 61.949 62.300 0.007 0.000 0.870 333 V CB 1.406 33.162 31.823 -0.110 0.000 0.984 333 V HN 0.875 nan 8.190 nan 0.000 0.451 334 T N 4.459 119.043 114.554 0.051 0.000 2.829 334 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 334 T C -0.506 174.248 174.700 0.090 0.000 0.999 334 T CA -0.468 61.686 62.100 0.091 0.000 0.983 334 T CB 1.821 70.746 68.868 0.095 0.000 0.968 334 T HN 0.324 nan 8.240 nan 0.000 0.446 335 V N 2.574 122.553 119.914 0.109 0.000 2.409 335 V HA 0.785 4.904 4.120 -0.000 0.000 0.290 335 V C -0.285 175.867 176.094 0.096 0.000 1.017 335 V CA -0.472 61.880 62.300 0.088 0.000 0.841 335 V CB 1.297 33.168 31.823 0.080 0.000 1.003 335 V HN 0.959 nan 8.190 nan 0.000 0.426 336 S N 3.117 118.871 115.700 0.089 0.000 2.565 336 S HA 0.660 5.130 4.470 -0.000 0.000 0.274 336 S C 0.425 175.008 174.600 -0.027 0.000 1.144 336 S CA 0.334 58.551 58.200 0.027 0.000 0.849 336 S CB 1.978 65.194 63.200 0.027 0.000 1.103 336 S HN 1.031 nan 8.310 nan 0.000 0.455 337 A N 2.025 124.791 122.820 -0.090 0.000 2.251 337 A HA 0.687 5.007 4.320 -0.000 0.000 0.209 337 A C 1.113 178.587 177.584 -0.183 0.000 1.187 337 A CA 0.693 52.670 52.037 -0.099 0.000 0.823 337 A CB -0.784 18.170 19.000 -0.077 0.000 0.846 337 A HN 1.352 nan 8.150 nan 0.000 0.486 338 A N 0.950 123.550 122.820 -0.366 0.000 2.448 338 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 338 A C 0.449 177.774 177.584 -0.431 0.000 1.080 338 A CA -0.104 51.578 52.037 -0.592 0.000 0.779 338 A CB 0.110 18.300 19.000 -1.350 0.000 1.026 338 A HN 0.565 nan 8.150 nan 0.000 0.499 339 K N 0.464 120.687 120.400 -0.295 0.000 2.118 339 K HA 0.491 4.811 4.320 -0.000 0.000 0.254 339 K C -0.868 175.797 176.600 0.109 0.000 0.961 339 K CA -0.526 55.726 56.287 -0.059 0.000 0.876 339 K CB 0.862 33.343 32.500 -0.032 0.000 1.077 339 K HN 0.392 nan 8.250 nan 0.000 0.440 340 T N 2.697 117.386 114.554 0.224 0.000 2.771 340 T HA 0.050 4.400 4.350 -0.000 0.000 0.277 340 T C -0.445 174.412 174.700 0.261 0.000 0.919 340 T CA 0.182 62.479 62.100 0.330 0.000 1.163 340 T CB -0.265 68.728 68.868 0.207 0.000 0.876 340 T HN 0.467 nan 8.240 nan 0.000 0.545 341 T N 3.278 118.033 114.554 0.335 0.000 2.824 341 T HA 0.628 4.977 4.350 -0.000 0.000 0.280 341 T C 0.325 175.219 174.700 0.323 0.000 0.995 341 T CA -0.742 61.509 62.100 0.252 0.000 1.009 341 T CB 1.443 70.427 68.868 0.193 0.000 0.955 341 T HN 0.623 nan 8.240 nan 0.000 0.452 342 A N 4.807 127.772 122.820 0.243 0.000 2.310 342 A HA 0.744 5.063 4.320 -0.000 0.000 0.299 342 A C -2.105 175.543 177.584 0.106 0.000 1.147 342 A CA -1.686 50.503 52.037 0.254 0.000 0.818 342 A CB 0.019 19.133 19.000 0.191 0.000 1.096 342 A HN 0.593 nan 8.150 nan 0.000 0.495 343 P HA 0.202 nan 4.420 nan 0.000 0.272 343 P C -0.534 176.711 177.300 -0.092 0.000 1.240 343 P CA -0.138 62.936 63.100 -0.043 0.000 0.791 343 P CB 0.788 32.363 31.700 -0.209 0.000 0.978 344 S N 0.084 115.688 115.700 -0.160 0.000 2.456 344 S HA 0.337 4.807 4.470 -0.000 0.000 0.316 344 S C -0.135 174.115 174.600 -0.584 0.000 1.089 344 S CA -0.653 57.311 58.200 -0.393 0.000 1.101 344 S CB 0.827 63.760 63.200 -0.446 0.000 0.995 344 S HN 0.197 nan 8.310 nan 0.000 0.468 345 V N 4.912 124.514 119.914 -0.521 0.000 2.350 345 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 345 V C -1.212 174.633 176.094 -0.415 0.000 1.028 345 V CA -0.503 61.568 62.300 -0.381 0.000 0.860 345 V CB 0.071 31.759 31.823 -0.225 0.000 0.990 345 V HN 0.742 nan 8.190 nan 0.000 0.453 346 Y N 5.909 126.211 120.300 0.002 0.000 2.335 346 Y HA 0.511 5.061 4.550 -0.000 0.000 0.338 346 Y C -2.310 173.602 175.900 0.020 0.000 0.977 346 Y CA -3.448 54.661 58.100 0.015 0.000 1.114 346 Y CB 1.668 40.141 38.460 0.023 0.000 1.182 346 Y HN 0.465 nan 8.280 nan 0.000 0.463 347 P HA 0.242 nan 4.420 nan 0.000 0.282 347 P C -0.793 176.577 177.300 0.116 0.000 1.262 347 P CA -0.038 63.142 63.100 0.133 0.000 0.773 347 P CB 0.652 32.420 31.700 0.115 0.000 0.879 348 L N 2.925 124.210 121.223 0.102 0.000 2.313 348 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 348 L C 0.393 177.252 176.870 -0.019 0.000 1.028 348 L CA -0.635 54.239 54.840 0.056 0.000 0.871 348 L CB 0.933 43.036 42.059 0.073 0.000 1.242 348 L HN 0.357 nan 8.230 nan 0.000 0.434 349 A N 5.358 128.158 122.820 -0.034 0.000 2.306 349 A HA 0.910 5.230 4.320 -0.000 0.000 0.330 349 A C -2.098 175.451 177.584 -0.058 0.000 1.146 349 A CA -1.100 50.866 52.037 -0.120 0.000 0.827 349 A CB 0.589 19.569 19.000 -0.034 0.000 1.178 349 A HN 0.481 nan 8.150 nan 0.000 0.490 350 P HA 0.339 nan 4.420 nan 0.000 0.289 350 P C 0.619 177.953 177.300 0.057 0.000 1.299 350 P CA -0.058 63.041 63.100 -0.001 0.000 0.766 350 P CB 0.582 32.277 31.700 -0.007 0.000 1.226 351 V N -2.994 116.951 119.914 0.051 0.000 2.795 351 V HA 0.230 4.350 4.120 -0.000 0.000 0.243 351 V C 0.926 177.063 176.094 0.072 0.000 1.069 351 V CA 0.447 62.782 62.300 0.058 0.000 1.089 351 V CB -0.474 31.371 31.823 0.036 0.000 0.756 351 V HN 0.498 nan 8.190 nan 0.000 0.471 352 C N 0.027 119.368 119.300 0.069 0.000 3.171 352 C HA 0.729 5.189 4.460 -0.000 0.000 0.336 352 C C 0.885 175.918 174.990 0.071 0.000 1.198 352 C CA -0.527 58.535 59.018 0.074 0.000 1.319 352 C CB 0.980 28.749 27.740 0.049 0.000 1.682 352 C HN 0.649 nan 8.230 nan 0.000 0.497 353 G N 0.398 109.249 108.800 0.086 0.000 2.611 353 G HA2 0.342 4.302 3.960 -0.000 0.000 0.273 353 G HA3 0.342 4.302 3.960 -0.000 0.000 0.273 353 G C -0.365 174.560 174.900 0.042 0.000 1.305 353 G CA 0.133 45.273 45.100 0.067 0.000 1.010 353 G HN 0.778 nan 8.290 nan 0.000 0.509 354 D N 0.163 120.581 120.400 0.030 0.000 2.398 354 D HA 0.222 4.862 4.640 -0.000 0.000 0.250 354 D C 0.802 177.116 176.300 0.024 0.000 1.287 354 D CA 0.500 54.513 54.000 0.022 0.000 0.992 354 D CB -0.852 39.959 40.800 0.017 0.000 1.071 354 D HN 0.366 nan 8.370 nan 0.000 0.514 355 T N 2.012 116.580 114.554 0.024 0.000 3.946 355 T HA -0.254 4.096 4.350 -0.000 0.000 0.356 355 T C 0.846 175.560 174.700 0.024 0.000 0.758 355 T CA 0.926 63.039 62.100 0.022 0.000 1.911 355 T CB -2.319 66.558 68.868 0.016 0.000 1.835 355 T HN 0.616 nan 8.240 nan 0.000 0.807 356 T N -2.689 111.886 114.554 0.034 0.000 5.060 356 T HA -0.206 4.144 4.350 -0.000 0.000 0.309 356 T C 1.201 175.921 174.700 0.033 0.000 1.248 356 T CA 1.185 63.308 62.100 0.039 0.000 2.322 356 T CB -1.985 66.900 68.868 0.028 0.000 1.982 356 T HN 1.446 nan 8.240 nan 0.000 0.955 357 G N 0.988 109.806 108.800 0.029 0.000 2.570 357 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 357 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 357 G C 1.150 176.066 174.900 0.026 0.000 1.346 357 G CA 0.100 45.214 45.100 0.023 0.000 1.034 357 G HN 0.727 nan 8.290 nan 0.000 0.512 358 S N -0.891 114.821 115.700 0.019 0.000 2.422 358 S HA -0.175 4.295 4.470 -0.000 0.000 0.241 358 S C 1.217 175.830 174.600 0.022 0.000 1.076 358 S CA 1.634 59.845 58.200 0.018 0.000 1.066 358 S CB -0.749 62.458 63.200 0.012 0.000 0.890 358 S HN 1.260 nan 8.310 nan 0.000 0.465 359 S N -0.723 114.991 115.700 0.023 0.000 2.632 359 S HA 0.782 5.251 4.470 -0.000 0.000 0.289 359 S C -1.049 173.570 174.600 0.033 0.000 1.115 359 S CA -0.673 57.540 58.200 0.022 0.000 0.889 359 S CB 2.198 65.401 63.200 0.005 0.000 1.116 359 S HN 0.552 nan 8.310 nan 0.000 0.486 360 V N 1.167 121.098 119.914 0.028 0.000 2.668 360 V HA 0.661 4.781 4.120 -0.000 0.000 0.304 360 V C -1.266 174.790 176.094 -0.064 0.000 1.071 360 V CA -0.041 62.274 62.300 0.025 0.000 0.894 360 V CB 1.920 33.829 31.823 0.143 0.000 1.008 360 V HN 1.114 nan 8.190 nan 0.000 0.425 361 T N 8.441 122.942 114.554 -0.088 0.000 2.770 361 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 361 T C -0.412 174.176 174.700 -0.187 0.000 0.988 361 T CA -0.148 61.876 62.100 -0.127 0.000 0.957 361 T CB 1.027 69.862 68.868 -0.055 0.000 0.930 361 T HN 0.549 nan 8.240 nan 0.000 0.443 362 L N 1.729 122.782 121.223 -0.283 0.000 2.271 362 L HA 0.999 5.338 4.340 -0.000 0.000 0.265 362 L C 0.681 177.449 176.870 -0.170 0.000 1.013 362 L CA -0.878 53.776 54.840 -0.309 0.000 0.820 362 L CB 1.829 43.583 42.059 -0.509 0.000 1.352 362 L HN 0.784 nan 8.230 nan 0.000 0.443 363 G N -1.303 107.506 108.800 0.016 0.000 2.660 363 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 363 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 363 G C -2.323 172.818 174.900 0.401 0.000 1.432 363 G CA -0.439 44.824 45.100 0.272 0.000 0.807 363 G HN 0.678 nan 8.290 nan 0.000 0.485 364 C N 0.454 119.993 119.300 0.399 0.000 2.698 364 C HA 0.823 5.282 4.460 -0.000 0.000 0.309 364 C C -0.662 174.397 174.990 0.115 0.000 1.186 364 C CA -0.632 58.483 59.018 0.161 0.000 1.474 364 C CB 0.515 28.195 27.740 -0.101 0.000 2.020 364 C HN 0.793 nan 8.230 nan 0.000 0.474 365 L N 5.924 127.209 121.223 0.103 0.000 2.325 365 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 365 L C -0.915 175.987 176.870 0.052 0.000 1.004 365 L CA -0.368 54.547 54.840 0.124 0.000 0.823 365 L CB 1.614 43.798 42.059 0.208 0.000 1.236 365 L HN 0.530 nan 8.230 nan 0.000 0.415 366 V N 5.418 125.359 119.914 0.044 0.000 2.277 366 V HA 0.271 4.391 4.120 -0.000 0.000 0.269 366 V C 0.099 176.270 176.094 0.129 0.000 1.036 366 V CA -0.524 61.772 62.300 -0.007 0.000 0.821 366 V CB 1.177 32.952 31.823 -0.080 0.000 1.052 366 V HN 0.620 nan 8.190 nan 0.000 0.462 367 K N 3.320 123.770 120.400 0.082 0.000 2.156 367 K HA 0.604 4.924 4.320 -0.000 0.000 0.271 367 K C 0.760 177.451 176.600 0.151 0.000 0.995 367 K CA 0.389 56.767 56.287 0.151 0.000 0.890 367 K CB 1.225 33.854 32.500 0.214 0.000 1.073 367 K HN 0.882 nan 8.250 nan 0.000 0.454 368 G N 3.703 112.583 108.800 0.133 0.000 2.370 368 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.295 368 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.295 368 G C -0.820 174.172 174.900 0.154 0.000 1.045 368 G CA 0.797 45.952 45.100 0.092 0.000 1.199 368 G HN 0.610 nan 8.290 nan 0.000 0.513 369 Y N -1.491 118.853 120.300 0.073 0.000 2.630 369 Y HA 0.903 5.453 4.550 -0.000 0.000 0.337 369 Y C -0.464 175.587 175.900 0.252 0.000 1.051 369 Y CA -3.151 54.958 58.100 0.016 0.000 1.121 369 Y CB 1.503 39.772 38.460 -0.317 0.000 1.299 369 Y HN 0.491 nan 8.280 nan 0.000 0.498 370 F N 2.475 122.596 119.950 0.283 0.000 2.635 370 F HA 0.608 5.135 4.527 -0.000 0.000 0.314 370 F C -2.998 173.050 175.800 0.413 0.000 1.119 370 F CA -2.160 56.019 58.000 0.298 0.000 1.000 370 F CB 2.348 41.445 39.000 0.160 0.000 1.278 370 F HN 0.445 nan 8.300 nan 0.000 0.446 371 P HA 0.200 nan 4.420 nan 0.000 0.293 371 P C -1.153 176.070 177.300 -0.129 0.000 1.304 371 P CA -0.253 62.366 63.100 -0.801 0.000 0.767 371 P CB 1.007 32.248 31.700 -0.765 0.000 1.247 372 E N 0.765 120.763 120.200 -0.337 0.000 2.390 372 E HA 0.230 4.580 4.350 -0.000 0.000 0.261 372 E C -1.858 174.680 176.600 -0.102 0.000 1.076 372 E CA -1.332 54.904 56.400 -0.272 0.000 0.905 372 E CB -0.154 29.207 29.700 -0.566 0.000 0.984 372 E HN 0.299 nan 8.360 nan 0.000 0.427 373 P HA 0.319 nan 4.420 nan 0.000 0.292 373 P C -1.215 176.043 177.300 -0.071 0.000 1.304 373 P CA -0.645 62.421 63.100 -0.057 0.000 0.848 373 P CB 1.225 32.879 31.700 -0.077 0.000 1.260 374 V N -4.190 115.593 119.914 -0.219 0.000 2.960 374 V HA 0.767 4.887 4.120 -0.000 0.000 0.315 374 V C -0.409 175.572 176.094 -0.188 0.000 1.087 374 V CA -0.563 61.552 62.300 -0.309 0.000 0.982 374 V CB 1.461 32.936 31.823 -0.579 0.000 1.039 374 V HN 0.527 nan 8.190 nan 0.000 0.437 375 T N 3.816 118.269 114.554 -0.168 0.000 2.840 375 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 375 T C -0.845 173.753 174.700 -0.170 0.000 0.991 375 T CA -0.166 61.853 62.100 -0.136 0.000 0.964 375 T CB 1.263 70.071 68.868 -0.100 0.000 0.954 375 T HN 0.811 nan 8.240 nan 0.000 0.438 376 L N 4.303 125.420 121.223 -0.177 0.000 2.313 376 L HA 0.764 5.104 4.340 -0.000 0.000 0.283 376 L C -0.192 176.529 176.870 -0.248 0.000 1.013 376 L CA -0.162 54.525 54.840 -0.256 0.000 0.816 376 L CB 1.274 43.173 42.059 -0.267 0.000 1.236 376 L HN 0.765 nan 8.230 nan 0.000 0.419 377 T N -0.477 113.894 114.554 -0.304 0.000 2.887 377 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 377 T C -1.363 173.124 174.700 -0.354 0.000 1.087 377 T CA -0.635 61.337 62.100 -0.213 0.000 1.009 377 T CB 1.202 70.020 68.868 -0.083 0.000 1.203 377 T HN 0.482 nan 8.240 nan 0.000 0.518 378 W N 0.966 122.248 121.300 -0.029 0.000 2.538 378 W HA 0.578 5.238 4.660 -0.000 0.000 0.322 378 W C -0.133 176.378 176.519 -0.013 0.000 1.028 378 W CA -0.324 57.008 57.345 -0.022 0.000 1.228 378 W CB 0.750 30.194 29.460 -0.027 0.000 1.356 378 W HN 0.728 nan 8.180 nan 0.000 0.452 379 N N 2.286 121.102 118.700 0.193 0.000 2.681 379 N HA -0.246 4.494 4.740 -0.000 0.000 0.259 379 N C 0.566 176.120 175.510 0.073 0.000 1.066 379 N CA 1.492 54.618 53.050 0.126 0.000 0.717 379 N CB -1.425 37.144 38.487 0.136 0.000 0.885 379 N HN 0.598 nan 8.380 nan 0.000 0.547 380 S N -3.398 112.322 115.700 0.033 0.000 2.749 380 S HA -0.276 4.193 4.470 -0.000 0.000 0.265 380 S C 1.424 176.029 174.600 0.008 0.000 1.307 380 S CA 2.468 60.672 58.200 0.007 0.000 1.452 380 S CB -1.297 61.911 63.200 0.012 0.000 1.834 380 S HN 1.694 nan 8.310 nan 0.000 0.691 381 G N -1.029 107.790 108.800 0.033 0.000 2.977 381 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.211 381 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.211 381 G C 0.711 175.638 174.900 0.045 0.000 0.994 381 G CA 0.637 45.755 45.100 0.030 0.000 0.795 381 G HN 0.721 nan 8.290 nan 0.000 0.518 382 S N -0.211 115.520 115.700 0.051 0.000 2.374 382 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 382 S C 0.880 175.509 174.600 0.049 0.000 1.037 382 S CA 1.137 59.364 58.200 0.046 0.000 1.024 382 S CB 0.008 63.238 63.200 0.049 0.000 0.861 382 S HN 0.468 nan 8.310 nan 0.000 0.456 383 L N 2.248 123.519 121.223 0.081 0.000 2.255 383 L HA 0.385 4.724 4.340 -0.000 0.000 0.289 383 L C 0.642 177.560 176.870 0.080 0.000 1.046 383 L CA -0.030 54.850 54.840 0.066 0.000 0.816 383 L CB 0.868 42.982 42.059 0.093 0.000 1.197 383 L HN 0.152 nan 8.230 nan 0.000 0.427 384 S N 0.451 116.165 115.700 0.024 0.000 2.679 384 S HA 0.234 4.704 4.470 -0.000 0.000 0.258 384 S C 0.630 175.208 174.600 -0.036 0.000 1.068 384 S CA -0.135 58.073 58.200 0.015 0.000 1.115 384 S CB 0.121 63.328 63.200 0.011 0.000 1.078 384 S HN 0.494 nan 8.310 nan 0.000 0.603 385 S N 0.895 116.561 115.700 -0.056 0.000 2.541 385 S HA 0.566 5.036 4.470 -0.000 0.000 0.283 385 S C 1.010 175.529 174.600 -0.135 0.000 1.196 385 S CA 0.521 58.670 58.200 -0.085 0.000 1.062 385 S CB 0.588 63.752 63.200 -0.060 0.000 1.009 385 S HN 1.525 nan 8.310 nan 0.000 0.502 386 G N 2.174 110.869 108.800 -0.175 0.000 2.221 386 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.265 386 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.265 386 G C -0.112 174.590 174.900 -0.330 0.000 1.041 386 G CA 0.297 45.258 45.100 -0.231 0.000 0.807 386 G HN 0.884 nan 8.290 nan 0.000 0.502 387 V N -0.366 119.338 119.914 -0.349 0.000 2.612 387 V HA 0.718 4.838 4.120 -0.000 0.000 0.301 387 V C 0.119 175.935 176.094 -0.464 0.000 1.046 387 V CA -0.749 61.384 62.300 -0.278 0.000 0.946 387 V CB 1.848 33.651 31.823 -0.033 0.000 1.003 387 V HN 0.431 nan 8.190 nan 0.000 0.459 388 H N 0.624 119.654 119.070 -0.067 0.000 2.924 388 H HA 0.511 5.067 4.556 -0.000 0.000 0.333 388 H C -0.731 174.378 175.328 -0.365 0.000 0.979 388 H CA -0.412 55.453 56.048 -0.305 0.000 1.326 388 H CB 1.639 31.124 29.762 -0.462 0.000 1.600 388 H HN 0.641 nan 8.280 nan 0.000 0.520 389 T N 4.233 118.652 114.554 -0.225 0.000 2.772 389 T HA 0.286 4.636 4.350 -0.000 0.000 0.288 389 T C -0.333 174.218 174.700 -0.247 0.000 0.994 389 T CA -0.689 61.342 62.100 -0.115 0.000 0.951 389 T CB 0.168 69.032 68.868 -0.007 0.000 0.933 389 T HN 0.215 nan 8.240 nan 0.000 0.447 390 F N 3.649 123.660 119.950 0.102 0.000 2.412 390 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 390 F C -1.690 174.150 175.800 0.066 0.000 1.102 390 F CA -2.415 55.629 58.000 0.074 0.000 1.196 390 F CB 0.039 39.078 39.000 0.066 0.000 1.144 390 F HN 0.339 nan 8.300 nan 0.000 0.541 391 P HA 0.059 nan 4.420 nan 0.000 0.269 391 P C -0.865 176.534 177.300 0.164 0.000 1.205 391 P CA -0.197 62.988 63.100 0.140 0.000 0.780 391 P CB 0.431 32.200 31.700 0.115 0.000 0.858 392 A N 1.603 124.502 122.820 0.132 0.000 2.302 392 A HA 0.531 4.851 4.320 -0.000 0.000 0.285 392 A C -0.484 177.233 177.584 0.223 0.000 1.105 392 A CA -0.308 51.832 52.037 0.172 0.000 0.816 392 A CB 0.369 19.407 19.000 0.063 0.000 1.067 392 A HN 0.350 nan 8.150 nan 0.000 0.489 393 V N 2.050 122.099 119.914 0.225 0.000 2.735 393 V HA 0.463 4.582 4.120 -0.000 0.000 0.310 393 V C -0.457 175.676 176.094 0.064 0.000 1.061 393 V CA -0.516 61.868 62.300 0.139 0.000 0.913 393 V CB 1.640 33.505 31.823 0.071 0.000 1.005 393 V HN 0.867 nan 8.190 nan 0.000 0.428 394 L N 4.054 125.216 121.223 -0.101 0.000 2.322 394 L HA 0.755 5.095 4.340 -0.000 0.000 0.279 394 L C -0.774 175.976 176.870 -0.200 0.000 1.036 394 L CA 0.097 54.707 54.840 -0.383 0.000 0.807 394 L CB 1.737 43.480 42.059 -0.526 0.000 1.226 394 L HN 0.856 nan 8.230 nan 0.000 0.433 395 Q N 2.344 122.023 119.800 -0.202 0.000 2.374 395 Q HA 0.460 4.799 4.340 -0.000 0.000 0.250 395 Q C -0.434 175.493 176.000 -0.121 0.000 0.918 395 Q CA -0.552 55.180 55.803 -0.118 0.000 0.778 395 Q CB 1.198 29.892 28.738 -0.075 0.000 1.328 395 Q HN 0.501 nan 8.270 nan 0.000 0.445 396 S N 2.894 118.529 115.700 -0.108 0.000 3.436 396 S HA -0.194 4.276 4.470 -0.000 0.000 0.393 396 S C -0.161 174.358 174.600 -0.135 0.000 0.914 396 S CA 1.164 59.302 58.200 -0.103 0.000 1.317 396 S CB -1.261 61.895 63.200 -0.073 0.000 0.920 396 S HN 0.883 nan 8.310 nan 0.000 0.564 397 D N -1.867 118.425 120.400 -0.180 0.000 2.880 397 D HA -0.207 4.432 4.640 -0.000 0.000 0.198 397 D C -0.022 176.150 176.300 -0.213 0.000 1.059 397 D CA 1.940 55.789 54.000 -0.251 0.000 1.019 397 D CB -0.850 39.788 40.800 -0.270 0.000 1.112 397 D HN 0.647 nan 8.370 nan 0.000 0.424 398 L N -0.411 120.705 121.223 -0.178 0.000 2.341 398 L HA 0.528 4.867 4.340 -0.000 0.000 0.267 398 L C -0.019 176.684 176.870 -0.278 0.000 1.009 398 L CA -1.059 53.704 54.840 -0.128 0.000 0.819 398 L CB 1.355 43.384 42.059 -0.051 0.000 1.323 398 L HN -0.198 nan 8.230 nan 0.000 0.425 399 Y N -0.063 120.051 120.300 -0.309 0.000 2.432 399 Y HA 0.519 5.069 4.550 -0.000 0.000 0.322 399 Y C 0.335 176.016 175.900 -0.365 0.000 1.246 399 Y CA -0.269 57.535 58.100 -0.493 0.000 1.268 399 Y CB 2.021 39.802 38.460 -1.131 0.000 1.276 399 Y HN 0.370 nan 8.280 nan 0.000 0.499 400 T N 2.926 117.507 114.554 0.045 0.000 2.916 400 T HA 0.544 4.894 4.350 -0.000 0.000 0.298 400 T C -1.673 173.158 174.700 0.219 0.000 1.031 400 T CA -0.616 61.570 62.100 0.144 0.000 0.993 400 T CB 1.312 70.241 68.868 0.101 0.000 1.045 400 T HN 0.499 nan 8.240 nan 0.000 0.454 401 L N 2.620 124.013 121.223 0.284 0.000 2.354 401 L HA 0.917 5.257 4.340 -0.000 0.000 0.264 401 L C -0.916 176.067 176.870 0.190 0.000 1.008 401 L CA -0.295 54.687 54.840 0.236 0.000 0.819 401 L CB 2.068 44.261 42.059 0.222 0.000 1.339 401 L HN 0.781 nan 8.230 nan 0.000 0.420 402 S N 1.295 117.135 115.700 0.234 0.000 2.540 402 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 402 S C -1.004 173.846 174.600 0.417 0.000 1.123 402 S CA -0.683 57.668 58.200 0.252 0.000 0.907 402 S CB 1.632 64.929 63.200 0.162 0.000 1.081 402 S HN 0.688 nan 8.310 nan 0.000 0.476 403 S N 1.326 117.249 115.700 0.371 0.000 2.526 403 S HA 0.817 5.287 4.470 -0.000 0.000 0.293 403 S C -0.453 174.483 174.600 0.559 0.000 1.092 403 S CA -0.412 58.067 58.200 0.466 0.000 0.980 403 S CB 1.389 64.805 63.200 0.360 0.000 1.048 403 S HN 1.322 nan 8.310 nan 0.000 0.483 404 S N 2.637 118.614 115.700 0.463 0.000 2.593 404 S HA 0.836 5.305 4.470 -0.000 0.000 0.297 404 S C -0.770 173.780 174.600 -0.085 0.000 1.112 404 S CA -0.671 57.668 58.200 0.231 0.000 1.043 404 S CB 1.562 64.924 63.200 0.270 0.000 1.054 404 S HN 0.847 nan 8.310 nan 0.000 0.516 405 V N 1.670 121.305 119.914 -0.466 0.000 2.709 405 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 405 V C -1.032 174.823 176.094 -0.398 0.000 1.062 405 V CA -0.185 61.715 62.300 -0.667 0.000 0.901 405 V CB 2.325 33.297 31.823 -1.417 0.000 1.003 405 V HN 1.127 nan 8.190 nan 0.000 0.425 406 T N 6.175 120.570 114.554 -0.266 0.000 2.833 406 T HA 0.594 4.943 4.350 -0.000 0.000 0.297 406 T C -0.583 174.034 174.700 -0.138 0.000 1.015 406 T CA -0.305 61.701 62.100 -0.157 0.000 0.963 406 T CB 1.064 69.883 68.868 -0.082 0.000 0.955 406 T HN 0.968 nan 8.240 nan 0.000 0.449 407 V N 1.050 120.896 119.914 -0.112 0.000 2.864 407 V HA 0.819 4.938 4.120 -0.000 0.000 0.314 407 V C 0.474 176.565 176.094 -0.005 0.000 1.073 407 V CA -1.268 60.997 62.300 -0.058 0.000 0.956 407 V CB 1.272 33.067 31.823 -0.047 0.000 1.023 407 V HN 0.853 nan 8.190 nan 0.000 0.435 408 T N 0.746 115.306 114.554 0.009 0.000 2.937 408 T HA 0.104 4.454 4.350 -0.000 0.000 0.316 408 T C 1.359 176.092 174.700 0.055 0.000 1.079 408 T CA 0.324 62.438 62.100 0.024 0.000 1.131 408 T CB 0.560 69.438 68.868 0.016 0.000 1.000 408 T HN 1.399 nan 8.240 nan 0.000 0.549 409 S N 1.051 116.786 115.700 0.058 0.000 2.500 409 S HA -0.105 4.365 4.470 -0.000 0.000 0.239 409 S C 1.940 176.569 174.600 0.048 0.000 0.989 409 S CA 0.586 58.833 58.200 0.078 0.000 0.951 409 S CB -0.682 62.555 63.200 0.061 0.000 0.759 409 S HN 0.714 nan 8.310 nan 0.000 0.523 410 S N 1.676 117.395 115.700 0.032 0.000 2.428 410 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 410 S C 1.839 176.449 174.600 0.016 0.000 1.014 410 S CA 1.378 59.586 58.200 0.013 0.000 0.957 410 S CB -0.531 62.675 63.200 0.011 0.000 0.784 410 S HN 0.696 nan 8.310 nan 0.000 0.499 411 T N 0.004 114.587 114.554 0.048 0.000 2.739 411 T HA 0.021 4.371 4.350 -0.000 0.000 0.249 411 T C 0.200 174.961 174.700 0.100 0.000 1.050 411 T CA 0.338 62.480 62.100 0.069 0.000 1.165 411 T CB -0.168 68.749 68.868 0.083 0.000 0.872 411 T HN 0.540 nan 8.240 nan 0.000 0.411 412 W N 3.537 124.827 121.300 -0.017 0.000 2.351 412 W HA 0.396 5.056 4.660 -0.000 0.000 0.311 412 W C -2.502 174.014 176.519 -0.005 0.000 1.168 412 W CA -2.344 54.995 57.345 -0.009 0.000 1.200 412 W CB 1.256 30.705 29.460 -0.018 0.000 1.221 412 W HN 0.082 nan 8.180 nan 0.000 0.519 413 P HA 0.026 nan 4.420 nan 0.000 0.264 413 P C 1.227 178.220 177.300 -0.511 0.000 1.259 413 P CA 0.596 62.950 63.100 -1.243 0.000 0.841 413 P CB 0.783 31.723 31.700 -1.267 0.000 1.232 414 S N -0.345 115.188 115.700 -0.277 0.000 2.359 414 S HA -0.173 4.296 4.470 -0.000 0.000 0.222 414 S C 0.948 175.500 174.600 -0.079 0.000 1.038 414 S CA 1.284 59.401 58.200 -0.139 0.000 1.051 414 S CB -0.944 62.206 63.200 -0.083 0.000 0.944 414 S HN 0.229 nan 8.310 nan 0.000 0.433 415 Q N 1.754 121.537 119.800 -0.028 0.000 2.314 415 Q HA 0.449 4.789 4.340 -0.000 0.000 0.258 415 Q C -0.388 175.673 176.000 0.103 0.000 0.954 415 Q CA 0.081 55.910 55.803 0.043 0.000 0.890 415 Q CB 0.838 29.622 28.738 0.076 0.000 1.210 415 Q HN 0.179 nan 8.270 nan 0.000 0.410 416 S N 2.569 118.340 115.700 0.118 0.000 2.548 416 S HA 0.408 4.878 4.470 -0.000 0.000 0.277 416 S C -0.174 174.573 174.600 0.245 0.000 1.315 416 S CA -0.474 57.841 58.200 0.192 0.000 1.050 416 S CB 0.387 63.665 63.200 0.129 0.000 0.918 416 S HN 0.368 nan 8.310 nan 0.000 0.497 417 I N 3.237 124.005 120.570 0.330 0.000 2.406 417 I HA 0.356 4.525 4.170 -0.000 0.000 0.290 417 I C 0.178 176.448 176.117 0.255 0.000 0.999 417 I CA -0.290 61.159 61.300 0.248 0.000 1.124 417 I CB 1.474 39.561 38.000 0.144 0.000 1.289 417 I HN 0.476 nan 8.210 nan 0.000 0.441 418 T N 4.444 119.146 114.554 0.248 0.000 2.885 418 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 418 T C -0.602 174.195 174.700 0.161 0.000 1.019 418 T CA -0.387 61.819 62.100 0.176 0.000 1.010 418 T CB 2.098 71.028 68.868 0.103 0.000 1.022 418 T HN 0.692 nan 8.240 nan 0.000 0.466 419 C N 5.479 124.766 119.300 -0.022 0.000 2.281 419 C HA 0.620 5.080 4.460 -0.000 0.000 0.325 419 C C -0.525 174.289 174.990 -0.292 0.000 1.282 419 C CA -0.809 57.969 59.018 -0.400 0.000 1.640 419 C CB -1.333 26.122 27.740 -0.476 0.000 2.288 419 C HN 0.921 nan 8.230 nan 0.000 0.507 420 N N 5.036 123.539 118.700 -0.328 0.000 2.296 420 N HA 0.588 5.327 4.740 -0.000 0.000 0.294 420 N C -1.691 173.673 175.510 -0.243 0.000 1.033 420 N CA -0.537 52.383 53.050 -0.216 0.000 0.839 420 N CB 1.975 40.380 38.487 -0.136 0.000 1.395 420 N HN 0.369 nan 8.380 nan 0.000 0.479 421 V N 0.712 120.506 119.914 -0.201 0.000 2.443 421 V HA 0.621 4.740 4.120 -0.000 0.000 0.293 421 V C -0.415 175.588 176.094 -0.151 0.000 1.021 421 V CA -0.691 61.486 62.300 -0.205 0.000 0.848 421 V CB 1.226 32.907 31.823 -0.236 0.000 0.998 421 V HN 0.921 nan 8.190 nan 0.000 0.424 422 A N 3.190 125.929 122.820 -0.135 0.000 2.318 422 A HA 0.655 4.975 4.320 -0.000 0.000 0.324 422 A C -0.442 177.100 177.584 -0.071 0.000 1.170 422 A CA -0.475 51.508 52.037 -0.089 0.000 0.810 422 A CB 0.513 19.466 19.000 -0.078 0.000 1.198 422 A HN 1.016 nan 8.150 nan 0.000 0.484 423 H N 5.706 124.677 119.070 -0.166 0.000 2.539 423 H HA 0.255 4.811 4.556 -0.000 0.000 0.247 423 H C -1.874 173.387 175.328 -0.112 0.000 1.363 423 H CA -2.142 53.798 56.048 -0.180 0.000 1.371 423 H CB 1.161 30.811 29.762 -0.186 0.000 1.438 423 H HN 0.495 nan 8.280 nan 0.000 0.523 424 P HA -0.231 nan 4.420 nan 0.000 0.214 424 P C 1.396 178.547 177.300 -0.247 0.000 1.163 424 P CA 1.689 64.701 63.100 -0.148 0.000 0.889 424 P CB 0.065 31.706 31.700 -0.099 0.000 0.790 425 A N -0.010 122.600 122.820 -0.350 0.000 2.255 425 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 425 A C 1.828 179.144 177.584 -0.446 0.000 1.175 425 A CA 2.039 53.850 52.037 -0.377 0.000 0.682 425 A CB -1.179 17.624 19.000 -0.329 0.000 0.784 425 A HN 0.485 nan 8.150 nan 0.000 0.482 426 S N -3.617 111.770 115.700 -0.522 0.000 2.993 426 S HA 0.325 4.794 4.470 -0.000 0.000 0.257 426 S C 0.317 174.840 174.600 -0.128 0.000 0.997 426 S CA 0.665 58.718 58.200 -0.245 0.000 1.191 426 S CB -0.451 62.667 63.200 -0.137 0.000 1.143 426 S HN 0.840 nan 8.310 nan 0.000 0.655 427 S N 1.038 116.655 115.700 -0.139 0.000 3.711 427 S HA -0.117 4.353 4.470 -0.000 0.000 0.374 427 S C -0.123 174.450 174.600 -0.045 0.000 0.969 427 S CA 0.911 59.064 58.200 -0.077 0.000 1.198 427 S CB -2.170 60.996 63.200 -0.055 0.000 0.903 427 S HN 0.789 nan 8.310 nan 0.000 0.493 428 T N 1.956 116.488 114.554 -0.036 0.000 2.786 428 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 428 T C -0.212 174.473 174.700 -0.024 0.000 0.992 428 T CA -0.586 61.511 62.100 -0.005 0.000 0.954 428 T CB 1.731 70.632 68.868 0.056 0.000 0.934 428 T HN 0.335 nan 8.240 nan 0.000 0.440 429 K N 2.837 123.216 120.400 -0.035 0.000 2.541 429 K HA 0.690 5.010 4.320 -0.000 0.000 0.250 429 K C -1.658 174.912 176.600 -0.050 0.000 0.950 429 K CA -0.586 55.671 56.287 -0.049 0.000 0.805 429 K CB 1.566 34.040 32.500 -0.044 0.000 1.166 429 K HN 0.369 nan 8.250 nan 0.000 0.430 430 V N 2.865 122.738 119.914 -0.070 0.000 2.789 430 V HA 0.379 4.499 4.120 -0.000 0.000 0.311 430 V C -1.389 174.656 176.094 -0.082 0.000 1.073 430 V CA -0.807 61.451 62.300 -0.070 0.000 0.921 430 V CB 2.291 34.061 31.823 -0.087 0.000 1.009 430 V HN 0.800 nan 8.190 nan 0.000 0.426 431 D N 3.019 123.384 120.400 -0.059 0.000 2.620 431 D HA 0.515 5.155 4.640 -0.000 0.000 0.252 431 D C -0.778 175.505 176.300 -0.029 0.000 1.207 431 D CA -0.507 53.462 54.000 -0.052 0.000 0.884 431 D CB 1.409 42.191 40.800 -0.031 0.000 1.262 431 D HN 0.168 nan 8.370 nan 0.000 0.552 432 K N 2.258 122.638 120.400 -0.033 0.000 2.394 432 K HA 0.387 4.707 4.320 -0.000 0.000 0.260 432 K C -0.555 176.073 176.600 0.047 0.000 0.967 432 K CA -0.923 55.367 56.287 0.005 0.000 0.855 432 K CB 1.642 34.136 32.500 -0.010 0.000 1.101 432 K HN 0.132 nan 8.250 nan 0.000 0.433 433 K N 2.344 122.790 120.400 0.076 0.000 2.339 433 K HA 0.237 4.557 4.320 -0.000 0.000 0.286 433 K C 0.280 176.970 176.600 0.150 0.000 1.050 433 K CA -0.277 56.082 56.287 0.121 0.000 0.956 433 K CB 0.401 32.971 32.500 0.118 0.000 0.990 433 K HN 0.361 nan 8.250 nan 0.000 0.475 434 I N 4.815 125.495 120.570 0.183 0.000 2.453 434 I HA -0.012 4.158 4.170 -0.000 0.000 0.300 434 I C 0.189 176.501 176.117 0.325 0.000 1.159 434 I CA 0.321 61.716 61.300 0.159 0.000 1.379 434 I CB -0.741 37.255 38.000 -0.007 0.000 1.460 434 I HN 0.452 nan 8.210 nan 0.000 0.601 435 E N 8.407 128.764 120.200 0.261 0.000 2.200 435 E HA 0.255 4.605 4.350 -0.000 0.000 0.283 435 E C -1.193 175.597 176.600 0.316 0.000 1.015 435 E CA -1.541 55.028 56.400 0.283 0.000 0.819 435 E CB 1.475 31.275 29.700 0.166 0.000 1.081 435 E HN 0.351 nan 8.360 nan 0.000 0.397 436 P HA -0.063 nan 4.420 nan 0.000 0.218 436 P C 0.451 177.845 177.300 0.158 0.000 1.152 436 P CA 1.013 64.302 63.100 0.315 0.000 0.826 436 P CB 0.750 32.604 31.700 0.257 0.000 0.790 437 R N 0.000 120.566 120.500 0.110 0.000 2.786 437 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 437 R CA 0.000 56.139 56.100 0.066 0.000 0.921 437 R CB 0.000 30.322 30.300 0.037 0.000 0.687 437 R HN 0.000 nan 8.270 nan 0.000 0.535