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 1ts4_1_B DATA FIRST_RESID 201 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTKI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.628 174.600 0.047 0.000 1.055 201 S CA 0.000 58.225 58.200 0.042 0.000 1.107 201 S CB 0.000 63.221 63.200 0.034 0.000 0.593 202 T N 1.669 116.251 114.554 0.047 0.000 2.922 202 T HA 0.737 5.087 4.350 0.000 0.000 0.281 202 T C 0.101 174.822 174.700 0.035 0.000 1.005 202 T CA -0.797 61.332 62.100 0.049 0.000 0.982 202 T CB 0.886 69.790 68.868 0.060 0.000 1.158 202 T HN 0.729 nan 8.240 nan 0.000 0.566 203 N N -0.963 117.754 118.700 0.028 0.000 2.485 203 N HA 0.292 5.032 4.740 0.000 0.000 0.280 203 N C 0.344 175.860 175.510 0.009 0.000 1.205 203 N CA -0.731 52.329 53.050 0.017 0.000 0.959 203 N CB 0.485 38.980 38.487 0.013 0.000 1.206 203 N HN 0.576 nan 8.380 nan 0.000 0.545 204 D N -0.345 120.058 120.400 0.005 0.000 2.104 204 D HA -0.224 4.416 4.640 0.000 0.000 0.194 204 D C 1.085 177.379 176.300 -0.011 0.000 0.994 204 D CA 1.534 55.535 54.000 0.001 0.000 0.830 204 D CB -0.240 40.561 40.800 0.001 0.000 0.959 204 D HN 0.741 nan 8.370 nan 0.000 0.452 205 N N 0.755 119.442 118.700 -0.022 0.000 2.094 205 N HA -0.167 4.573 4.740 0.000 0.000 0.191 205 N C 1.834 177.298 175.510 -0.077 0.000 1.023 205 N CA 0.966 53.990 53.050 -0.043 0.000 0.857 205 N CB -0.070 38.392 38.487 -0.042 0.000 1.013 205 N HN 0.001 nan 8.380 nan 0.000 0.426 206 I N 0.539 121.061 120.570 -0.079 0.000 2.208 206 I HA -0.224 3.946 4.170 0.000 0.000 0.245 206 I C 2.082 178.148 176.117 -0.084 0.000 1.097 206 I CA 1.283 62.502 61.300 -0.134 0.000 1.363 206 I CB -1.149 36.827 38.000 -0.040 0.000 1.051 206 I HN 0.203 nan 8.210 nan 0.000 0.413 207 K N 1.199 121.590 120.400 -0.015 0.000 2.020 207 K HA -0.181 4.139 4.320 0.000 0.000 0.212 207 K C 1.796 178.416 176.600 0.032 0.000 1.050 207 K CA 1.583 57.885 56.287 0.025 0.000 0.929 207 K CB -0.322 32.194 32.500 0.026 0.000 0.714 207 K HN 0.350 nan 8.250 nan 0.000 0.443 208 D N 0.264 120.669 120.400 0.009 0.000 2.104 208 D HA -0.180 4.460 4.640 0.000 0.000 0.194 208 D C 1.964 178.301 176.300 0.063 0.000 0.994 208 D CA 1.118 55.136 54.000 0.031 0.000 0.830 208 D CB -0.109 40.688 40.800 -0.004 0.000 0.959 208 D HN 0.158 nan 8.370 nan 0.000 0.452 209 L N 0.405 121.613 121.223 -0.025 0.000 2.042 209 L HA -0.187 4.153 4.340 0.000 0.000 0.210 209 L C 2.583 179.632 176.870 0.298 0.000 1.076 209 L CA 0.523 55.376 54.840 0.023 0.000 0.749 209 L CB -0.351 41.419 42.059 -0.483 0.000 0.893 209 L HN 0.081 nan 8.230 nan 0.000 0.432 210 L N 0.120 121.482 121.223 0.232 0.000 2.046 210 L HA -0.221 4.119 4.340 0.000 0.000 0.208 210 L C 1.943 178.971 176.870 0.262 0.000 1.077 210 L CA 1.892 56.960 54.840 0.379 0.000 0.747 210 L CB -0.671 41.551 42.059 0.272 0.000 0.896 210 L HN 0.163 nan 8.230 nan 0.000 0.432 211 D N -1.104 119.407 120.400 0.185 0.000 2.116 211 D HA -0.280 4.360 4.640 0.000 0.000 0.193 211 D C 1.750 178.140 176.300 0.150 0.000 0.998 211 D CA 1.575 55.658 54.000 0.138 0.000 0.836 211 D CB -0.426 40.445 40.800 0.119 0.000 0.951 211 D HN 0.562 nan 8.370 nan 0.000 0.449 212 W N 0.468 121.751 121.300 -0.027 0.000 2.381 212 W HA -0.230 4.430 4.660 0.000 0.000 0.323 212 W C 1.505 177.930 176.519 -0.156 0.000 1.194 212 W CA 0.991 58.246 57.345 -0.150 0.000 1.296 212 W CB -0.751 28.545 29.460 -0.273 0.000 1.175 212 W HN 0.029 nan 8.180 nan 0.000 0.465 213 Y N 1.722 122.267 120.300 0.408 0.000 2.680 213 Y HA -0.166 4.384 4.550 0.000 0.000 0.303 213 Y C 2.836 178.775 175.900 0.064 0.000 1.166 213 Y CA 1.571 59.835 58.100 0.273 0.000 1.344 213 Y CB -0.792 37.927 38.460 0.430 0.000 1.002 213 Y HN -0.030 nan 8.280 nan 0.000 0.537 214 S N -1.580 114.191 115.700 0.119 0.000 2.441 214 S HA 0.001 4.471 4.470 0.000 0.000 0.224 214 S C 1.180 175.717 174.600 -0.106 0.000 1.043 214 S CA 0.088 58.272 58.200 -0.027 0.000 0.948 214 S CB -0.799 62.415 63.200 0.023 0.000 0.810 214 S HN 0.253 nan 8.310 nan 0.000 0.504 215 S N 1.496 117.133 115.700 -0.105 0.000 2.580 215 S HA 0.569 5.039 4.470 0.000 0.000 0.266 215 S C 0.883 175.387 174.600 -0.159 0.000 1.354 215 S CA -0.401 57.712 58.200 -0.145 0.000 1.008 215 S CB -0.003 63.081 63.200 -0.194 0.000 0.898 215 S HN 0.641 nan 8.310 nan 0.000 0.555 216 G N 0.390 109.107 108.800 -0.139 0.000 2.516 216 G HA2 0.525 4.485 3.960 0.000 0.000 0.276 216 G HA3 0.525 4.485 3.960 0.000 0.000 0.276 216 G C -0.224 174.527 174.900 -0.248 0.000 1.390 216 G CA -0.227 44.809 45.100 -0.106 0.000 1.050 216 G HN 1.215 nan 8.290 nan 0.000 0.519 217 S N -1.521 114.055 115.700 -0.207 0.000 2.667 217 S HA 0.576 5.046 4.470 0.000 0.000 0.292 217 S C -1.803 172.677 174.600 -0.200 0.000 1.126 217 S CA -0.926 57.086 58.200 -0.313 0.000 0.881 217 S CB 2.317 65.328 63.200 -0.315 0.000 1.132 217 S HN 0.321 nan 8.310 nan 0.000 0.492 218 D N 1.572 121.862 120.400 -0.182 0.000 2.427 218 D HA 0.454 5.094 4.640 0.000 0.000 0.226 218 D C -0.907 175.307 176.300 -0.144 0.000 1.076 218 D CA -0.025 53.853 54.000 -0.203 0.000 0.849 218 D CB 1.238 41.976 40.800 -0.102 0.000 1.052 218 D HN 0.481 nan 8.370 nan 0.000 0.515 219 T N 3.153 117.545 114.554 -0.270 0.000 3.016 219 T HA 0.322 4.672 4.350 0.000 0.000 0.335 219 T C -0.182 174.350 174.700 -0.280 0.000 1.176 219 T CA -0.430 61.578 62.100 -0.155 0.000 0.987 219 T CB -0.295 68.514 68.868 -0.098 0.000 1.073 219 T HN 0.062 nan 8.240 nan 0.000 0.547 220 F N 2.263 122.218 119.950 0.008 0.000 2.432 220 F HA 0.618 5.145 4.527 0.000 0.000 0.329 220 F C 1.150 176.957 175.800 0.012 0.000 1.076 220 F CA -0.738 57.267 58.000 0.007 0.000 1.018 220 F CB 1.696 40.701 39.000 0.009 0.000 1.201 220 F HN 0.354 nan 8.300 nan 0.000 0.489 221 T N -1.265 113.422 114.554 0.222 0.000 2.907 221 T HA 0.332 4.682 4.350 0.000 0.000 0.292 221 T C -0.259 174.495 174.700 0.090 0.000 1.043 221 T CA -1.093 61.076 62.100 0.115 0.000 1.003 221 T CB 1.451 70.355 68.868 0.061 0.000 1.084 221 T HN 0.601 nan 8.240 nan 0.000 0.483 222 N N 0.712 119.437 118.700 0.041 0.000 2.714 222 N HA -0.183 4.557 4.740 0.000 0.000 0.252 222 N C -0.439 175.076 175.510 0.009 0.000 1.014 222 N CA 0.744 53.800 53.050 0.011 0.000 0.735 222 N CB -1.181 37.313 38.487 0.012 0.000 0.924 222 N HN 0.689 nan 8.380 nan 0.000 0.540 223 S N 0.226 115.930 115.700 0.006 0.000 2.617 223 S HA 0.203 4.673 4.470 0.000 0.000 0.269 223 S C 0.159 174.740 174.600 -0.033 0.000 1.292 223 S CA -0.646 57.546 58.200 -0.013 0.000 1.010 223 S CB 1.467 64.651 63.200 -0.026 0.000 0.944 223 S HN 0.356 nan 8.310 nan 0.000 0.536 224 E N 1.536 121.719 120.200 -0.028 0.000 2.134 224 E HA 0.311 4.661 4.350 0.000 0.000 0.278 224 E C -1.159 175.436 176.600 -0.008 0.000 0.959 224 E CA -0.587 55.800 56.400 -0.022 0.000 0.783 224 E CB 0.823 30.516 29.700 -0.013 0.000 1.095 224 E HN 0.319 nan 8.360 nan 0.000 0.399 225 V N 7.125 127.041 119.914 0.002 0.000 2.425 225 V HA -0.063 4.057 4.120 0.000 0.000 0.276 225 V C 1.289 177.408 176.094 0.042 0.000 1.017 225 V CA 0.587 62.911 62.300 0.041 0.000 1.062 225 V CB 0.358 32.228 31.823 0.078 0.000 0.997 225 V HN 0.860 nan 8.190 nan 0.000 0.476 226 L N 2.959 124.206 121.223 0.040 0.000 2.162 226 L HA 0.230 4.570 4.340 0.000 0.000 0.205 226 L C 0.624 177.520 176.870 0.043 0.000 1.086 226 L CA 0.984 55.844 54.840 0.033 0.000 0.778 226 L CB 0.211 42.283 42.059 0.022 0.000 0.928 226 L HN 0.734 nan 8.230 nan 0.000 0.446 227 D N -1.452 118.983 120.400 0.059 0.000 2.878 227 D HA 0.194 4.834 4.640 0.000 0.000 0.211 227 D C -1.422 174.928 176.300 0.082 0.000 1.271 227 D CA -0.444 53.593 54.000 0.061 0.000 0.845 227 D CB 1.069 41.898 40.800 0.049 0.000 1.679 227 D HN -0.223 nan 8.370 nan 0.000 0.536 228 N N 2.152 120.898 118.700 0.078 0.000 2.399 228 N HA 0.650 5.390 4.740 0.000 0.000 0.280 228 N C -1.698 173.849 175.510 0.062 0.000 1.008 228 N CA -0.275 52.827 53.050 0.086 0.000 0.894 228 N CB 1.575 40.113 38.487 0.087 0.000 1.273 228 N HN 0.244 nan 8.380 nan 0.000 0.486 229 S N 1.441 117.183 115.700 0.069 0.000 2.627 229 S HA 0.402 4.872 4.470 0.000 0.000 0.283 229 S C -0.996 173.637 174.600 0.055 0.000 1.127 229 S CA -0.696 57.533 58.200 0.050 0.000 0.863 229 S CB 1.331 64.557 63.200 0.044 0.000 1.121 229 S HN 0.579 nan 8.310 nan 0.000 0.479 230 L N 2.839 124.083 121.223 0.035 0.000 2.737 230 L HA 0.323 4.663 4.340 0.000 0.000 0.275 230 L C 1.224 178.125 176.870 0.053 0.000 1.179 230 L CA 2.171 57.030 54.840 0.032 0.000 0.970 230 L CB -1.073 40.995 42.059 0.015 0.000 1.268 230 L HN 1.044 nan 8.230 nan 0.000 0.485 231 G N 2.367 111.218 108.800 0.085 0.000 2.176 231 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 231 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 231 G C 0.171 175.175 174.900 0.173 0.000 0.979 231 G CA 0.495 45.666 45.100 0.117 0.000 0.641 231 G HN 1.513 nan 8.290 nan 0.000 0.530 232 S N -1.477 114.356 115.700 0.222 0.000 2.636 232 S HA 0.849 5.319 4.470 0.000 0.000 0.268 232 S C -0.959 173.806 174.600 0.276 0.000 1.159 232 S CA -0.391 57.952 58.200 0.238 0.000 0.815 232 S CB 2.014 65.270 63.200 0.093 0.000 1.130 232 S HN 0.851 nan 8.310 nan 0.000 0.471 233 M N 0.583 120.348 119.600 0.274 0.000 2.465 233 M HA 0.519 4.999 4.480 0.000 0.000 0.284 233 M C -1.044 175.353 176.300 0.161 0.000 1.212 233 M CA -0.489 54.954 55.300 0.238 0.000 0.910 233 M CB 2.911 35.720 32.600 0.347 0.000 1.725 233 M HN 0.756 nan 8.290 nan 0.000 0.477 234 R N 1.989 122.559 120.500 0.117 0.000 2.360 234 R HA 0.768 5.108 4.340 0.000 0.000 0.318 234 R C -1.722 174.615 176.300 0.062 0.000 0.950 234 R CA -0.289 55.856 56.100 0.076 0.000 0.837 234 R CB 1.108 31.441 30.300 0.055 0.000 1.165 234 R HN 0.674 nan 8.270 nan 0.000 0.458 235 I N 3.484 124.077 120.570 0.039 0.000 2.465 235 I HA 0.288 4.458 4.170 0.000 0.000 0.291 235 I C -0.444 175.645 176.117 -0.047 0.000 1.014 235 I CA -1.024 60.282 61.300 0.009 0.000 1.093 235 I CB 2.104 40.117 38.000 0.021 0.000 1.267 235 I HN 0.340 nan 8.210 nan 0.000 0.431 236 K N 5.995 126.367 120.400 -0.046 0.000 2.258 236 K HA 0.294 4.614 4.320 0.000 0.000 0.284 236 K C -0.529 176.011 176.600 -0.101 0.000 1.051 236 K CA -0.285 55.962 56.287 -0.067 0.000 0.923 236 K CB 0.563 33.042 32.500 -0.036 0.000 1.046 236 K HN 0.451 nan 8.250 nan 0.000 0.474 237 N N 1.810 120.407 118.700 -0.171 0.000 2.495 237 N HA 0.051 4.792 4.740 0.000 0.000 0.280 237 N C 0.719 176.196 175.510 -0.056 0.000 1.168 237 N CA -0.057 52.865 53.050 -0.213 0.000 0.978 237 N CB 1.409 39.511 38.487 -0.641 0.000 1.191 237 N HN 0.773 nan 8.380 nan 0.000 0.497 238 T N -2.281 112.294 114.554 0.035 0.000 2.737 238 T HA -0.231 4.119 4.350 0.000 0.000 0.269 238 T C 0.803 175.545 174.700 0.071 0.000 1.040 238 T CA 1.331 63.469 62.100 0.064 0.000 1.142 238 T CB -0.317 68.609 68.868 0.096 0.000 0.861 238 T HN 0.657 nan 8.240 nan 0.000 0.456 239 D N 1.340 121.811 120.400 0.119 0.000 2.519 239 D HA 0.236 4.876 4.640 0.000 0.000 0.238 239 D C 1.573 177.914 176.300 0.069 0.000 1.192 239 D CA 0.367 54.439 54.000 0.119 0.000 0.835 239 D CB -0.803 40.129 40.800 0.220 0.000 0.975 239 D HN 0.583 nan 8.370 nan 0.000 0.490 240 G N 0.653 109.468 108.800 0.026 0.000 2.322 240 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 240 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 240 G C 0.544 175.439 174.900 -0.010 0.000 0.992 240 G CA 0.833 45.936 45.100 0.005 0.000 0.624 240 G HN 0.866 nan 8.290 nan 0.000 0.543 241 S N 0.909 116.609 115.700 -0.001 0.000 2.585 241 S HA 0.677 5.147 4.470 0.000 0.000 0.273 241 S C 0.276 174.811 174.600 -0.108 0.000 1.339 241 S CA -0.609 57.573 58.200 -0.030 0.000 1.028 241 S CB 1.518 64.761 63.200 0.071 0.000 0.906 241 S HN 0.512 nan 8.310 nan 0.000 0.528 242 I N 1.758 122.249 120.570 -0.131 0.000 2.460 242 I HA 0.434 4.604 4.170 0.000 0.000 0.298 242 I C 0.276 176.324 176.117 -0.115 0.000 0.989 242 I CA -0.545 60.684 61.300 -0.119 0.000 1.173 242 I CB 1.329 39.273 38.000 -0.093 0.000 1.338 242 I HN 0.662 nan 8.210 nan 0.000 0.456 243 S N 5.137 120.791 115.700 -0.076 0.000 2.478 243 S HA 0.558 5.028 4.470 0.000 0.000 0.312 243 S C -0.667 173.949 174.600 0.027 0.000 1.094 243 S CA -0.414 57.772 58.200 -0.023 0.000 1.081 243 S CB 1.379 64.550 63.200 -0.048 0.000 1.007 243 S HN 0.406 nan 8.310 nan 0.000 0.475 244 L N 6.410 127.679 121.223 0.077 0.000 2.313 244 L HA 0.605 4.945 4.340 0.000 0.000 0.273 244 L C -1.181 175.746 176.870 0.095 0.000 1.028 244 L CA -0.053 54.862 54.840 0.125 0.000 0.871 244 L CB 0.116 42.321 42.059 0.242 0.000 1.242 244 L HN 0.574 nan 8.230 nan 0.000 0.434 245 I N 5.553 126.137 120.570 0.023 0.000 2.460 245 I HA 0.458 4.628 4.170 0.000 0.000 0.298 245 I C -0.047 175.887 176.117 -0.305 0.000 0.989 245 I CA -0.860 60.355 61.300 -0.142 0.000 1.173 245 I CB 1.709 39.619 38.000 -0.149 0.000 1.338 245 I HN 0.498 nan 8.210 nan 0.000 0.456 246 I N 1.292 121.589 120.570 -0.456 0.000 2.562 246 I HA 0.571 4.741 4.170 0.000 0.000 0.301 246 I C -1.466 174.206 176.117 -0.741 0.000 1.003 246 I CA -0.518 60.535 61.300 -0.412 0.000 1.127 246 I CB 1.734 39.613 38.000 -0.202 0.000 1.304 246 I HN 0.288 nan 8.210 nan 0.000 0.446 247 F N 5.124 125.047 119.950 -0.046 0.000 2.513 247 F HA 0.447 4.974 4.527 0.000 0.000 0.358 247 F C -1.723 174.049 175.800 -0.048 0.000 1.118 247 F CA -1.560 56.384 58.000 -0.093 0.000 1.037 247 F CB 1.403 40.287 39.000 -0.193 0.000 1.276 247 F HN 0.401 nan 8.300 nan 0.000 0.446 248 P HA -0.038 nan 4.420 nan 0.000 0.224 248 P C 0.664 178.015 177.300 0.085 0.000 1.157 248 P CA 0.528 63.674 63.100 0.077 0.000 0.799 248 P CB 0.514 32.255 31.700 0.070 0.000 0.809 249 S N 1.746 117.528 115.700 0.137 0.000 2.548 249 S HA 0.220 4.690 4.470 0.000 0.000 0.277 249 S C -1.293 173.324 174.600 0.027 0.000 1.315 249 S CA -1.373 56.906 58.200 0.131 0.000 1.050 249 S CB 0.540 63.922 63.200 0.302 0.000 0.918 249 S HN -0.003 nan 8.310 nan 0.000 0.497 250 P HA 0.043 nan 4.420 nan 0.000 0.240 250 P C 0.339 177.497 177.300 -0.237 0.000 1.190 250 P CA 0.581 63.528 63.100 -0.254 0.000 0.781 250 P CB -0.000 31.459 31.700 -0.401 0.000 0.931 251 Y N -1.003 119.372 120.300 0.125 0.000 2.243 251 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 251 Y C 1.515 177.539 175.900 0.206 0.000 1.124 251 Y CA 0.606 58.790 58.100 0.140 0.000 1.159 251 Y CB -0.958 37.589 38.460 0.145 0.000 1.008 251 Y HN -0.090 nan 8.280 nan 0.000 0.527 252 Y N 1.088 121.521 120.300 0.221 0.000 2.717 252 Y HA 0.514 5.064 4.550 0.000 0.000 0.329 252 Y C -0.562 175.370 175.900 0.053 0.000 1.017 252 Y CA -2.096 56.093 58.100 0.149 0.000 1.275 252 Y CB 0.764 39.367 38.460 0.238 0.000 1.109 252 Y HN -0.169 nan 8.280 nan 0.000 0.511 253 S N 8.396 124.232 115.700 0.226 0.000 2.542 253 S HA 0.529 4.999 4.470 0.000 0.000 0.245 253 S C -2.830 171.695 174.600 -0.124 0.000 1.325 253 S CA -1.346 56.843 58.200 -0.017 0.000 1.176 253 S CB 0.083 63.274 63.200 -0.015 0.000 1.045 253 S HN 0.501 nan 8.310 nan 0.000 0.481 254 P HA 0.077 nan 4.420 nan 0.000 0.257 254 P C -0.087 176.973 177.300 -0.399 0.000 1.162 254 P CA 0.208 63.050 63.100 -0.430 0.000 0.762 254 P CB 0.572 31.930 31.700 -0.569 0.000 0.753 255 A N 3.670 126.142 122.820 -0.579 0.000 2.465 255 A HA 0.237 4.557 4.320 0.000 0.000 0.255 255 A C 0.040 177.458 177.584 -0.278 0.000 1.274 255 A CA -0.319 51.507 52.037 -0.352 0.000 0.920 255 A CB -0.528 18.319 19.000 -0.255 0.000 1.033 255 A HN 0.396 nan 8.150 nan 0.000 0.516 256 F N 1.982 121.928 119.950 -0.007 0.000 2.538 256 F HA 0.301 4.828 4.527 0.000 0.000 0.371 256 F C 1.595 177.401 175.800 0.010 0.000 1.087 256 F CA 0.252 58.255 58.000 0.006 0.000 1.250 256 F CB 0.215 39.223 39.000 0.014 0.000 1.110 256 F HN 0.199 nan 8.300 nan 0.000 0.570 257 T N -0.007 114.662 114.554 0.192 0.000 2.788 257 T HA 0.239 4.589 4.350 0.000 0.000 0.280 257 T C -0.029 174.736 174.700 0.109 0.000 0.984 257 T CA -1.174 60.994 62.100 0.114 0.000 0.972 257 T CB 0.730 69.644 68.868 0.076 0.000 1.039 257 T HN 0.583 nan 8.240 nan 0.000 0.530 258 K N 0.000 120.445 120.400 0.074 0.000 2.451 258 K HA 0.346 4.666 4.320 0.000 0.000 0.280 258 K C 1.308 177.937 176.600 0.048 0.000 1.020 258 K CA 0.999 57.322 56.287 0.059 0.000 1.008 258 K CB -0.525 32.002 32.500 0.044 0.000 0.917 258 K HN 1.004 nan 8.250 nan 0.000 0.478 259 G N 3.158 111.982 108.800 0.039 0.000 2.376 259 G HA2 -0.230 3.730 3.960 0.000 0.000 0.208 259 G HA3 -0.230 3.730 3.960 0.000 0.000 0.208 259 G C -0.343 174.566 174.900 0.015 0.000 1.032 259 G CA -0.259 44.855 45.100 0.025 0.000 0.641 259 G HN 0.661 nan 8.290 nan 0.000 0.503 260 E N 1.751 121.966 120.200 0.025 0.000 2.442 260 E HA 0.319 4.669 4.350 0.000 0.000 0.262 260 E C 0.079 176.632 176.600 -0.079 0.000 1.004 260 E CA 0.207 56.600 56.400 -0.012 0.000 0.928 260 E CB 0.478 30.195 29.700 0.028 0.000 0.937 260 E HN 0.109 nan 8.360 nan 0.000 0.446 261 K N 1.891 122.229 120.400 -0.104 0.000 2.174 261 K HA 0.354 4.674 4.320 0.000 0.000 0.275 261 K C -0.192 176.271 176.600 -0.227 0.000 1.015 261 K CA -0.345 55.872 56.287 -0.117 0.000 0.933 261 K CB 1.319 33.778 32.500 -0.069 0.000 1.025 261 K HN 0.404 nan 8.250 nan 0.000 0.463 262 V N -1.559 118.235 119.914 -0.200 0.000 3.206 262 V HA 0.562 4.683 4.120 0.000 0.000 0.305 262 V C -1.090 174.953 176.094 -0.086 0.000 1.257 262 V CA -1.126 61.018 62.300 -0.259 0.000 1.057 262 V CB 2.483 34.078 31.823 -0.381 0.000 1.075 262 V HN 0.529 nan 8.190 nan 0.000 0.443 263 D N 1.144 121.521 120.400 -0.039 0.000 2.342 263 D HA 0.796 5.436 4.640 0.000 0.000 0.243 263 D C -1.147 175.220 176.300 0.112 0.000 1.019 263 D CA -0.081 53.948 54.000 0.048 0.000 0.864 263 D CB 2.210 43.035 40.800 0.041 0.000 1.315 263 D HN 0.465 nan 8.370 nan 0.000 0.468 264 L N 1.831 123.152 121.223 0.164 0.000 2.365 264 L HA 0.406 4.746 4.340 0.000 0.000 0.273 264 L C -0.329 176.661 176.870 0.200 0.000 1.000 264 L CA -0.500 54.468 54.840 0.213 0.000 0.819 264 L CB 1.341 43.556 42.059 0.261 0.000 1.284 264 L HN 0.205 nan 8.230 nan 0.000 0.418 265 N N 0.350 119.183 118.700 0.222 0.000 2.711 265 N HA 0.281 5.021 4.740 0.000 0.000 0.263 265 N C -0.647 175.066 175.510 0.338 0.000 1.667 265 N CA -0.230 52.968 53.050 0.246 0.000 0.785 265 N CB 1.372 39.977 38.487 0.197 0.000 1.231 265 N HN 0.602 nan 8.380 nan 0.000 0.503 266 T N -0.845 113.843 114.554 0.223 0.000 2.922 266 T HA 0.526 4.876 4.350 0.000 0.000 0.281 266 T C -0.826 173.825 174.700 -0.082 0.000 1.005 266 T CA -0.335 61.858 62.100 0.155 0.000 0.982 266 T CB 1.168 70.115 68.868 0.131 0.000 1.158 266 T HN 0.056 nan 8.240 nan 0.000 0.566 267 K N 0.574 120.880 120.400 -0.156 0.000 2.385 267 K HA 0.516 4.836 4.320 0.000 0.000 0.248 267 K C -0.649 175.792 176.600 -0.265 0.000 0.955 267 K CA -0.874 55.183 56.287 -0.383 0.000 0.816 267 K CB 1.466 33.573 32.500 -0.655 0.000 1.250 267 K HN 0.505 nan 8.250 nan 0.000 0.434 268 R N 0.808 121.122 120.500 -0.310 0.000 2.390 268 R HA 0.072 4.412 4.340 0.000 0.000 0.291 268 R C 0.996 177.244 176.300 -0.085 0.000 1.070 268 R CA 0.000 56.010 56.100 -0.151 0.000 1.014 268 R CB 0.697 30.924 30.300 -0.121 0.000 1.007 268 R HN 0.769 nan 8.270 nan 0.000 0.466 269 T N -0.428 114.156 114.554 0.048 0.000 3.014 269 T HA -0.019 4.331 4.350 0.000 0.000 0.263 269 T C 0.582 175.348 174.700 0.110 0.000 1.078 269 T CA 0.558 62.725 62.100 0.111 0.000 1.135 269 T CB 0.053 68.938 68.868 0.029 0.000 0.895 269 T HN 0.629 nan 8.240 nan 0.000 0.480 270 K N -0.347 120.128 120.400 0.124 0.000 2.617 270 K HA 0.533 4.853 4.320 0.000 0.000 0.293 270 K C -1.606 175.074 176.600 0.134 0.000 1.034 270 K CA -1.210 55.154 56.287 0.127 0.000 0.884 270 K CB 1.074 33.648 32.500 0.123 0.000 1.541 270 K HN -0.155 nan 8.250 nan 0.000 0.409 271 K N 1.334 121.793 120.400 0.099 0.000 2.489 271 K HA 0.118 4.438 4.320 0.000 0.000 0.278 271 K C -0.551 176.050 176.600 0.001 0.000 1.000 271 K CA 0.458 56.775 56.287 0.050 0.000 1.012 271 K CB 0.485 33.015 32.500 0.050 0.000 0.903 271 K HN 0.603 nan 8.250 nan 0.000 0.485 272 S N 3.238 118.852 115.700 -0.145 0.000 2.608 272 S HA 0.208 4.678 4.470 0.000 0.000 0.261 272 S C -0.485 173.845 174.600 -0.450 0.000 1.314 272 S CA -0.708 57.214 58.200 -0.463 0.000 0.992 272 S CB 0.566 63.335 63.200 -0.718 0.000 0.935 272 S HN 0.567 nan 8.310 nan 0.000 0.564 273 Q N 1.416 120.852 119.800 -0.607 0.000 2.375 273 Q HA 0.272 4.612 4.340 0.000 0.000 0.271 273 Q C -0.961 174.882 176.000 -0.262 0.000 1.074 273 Q CA -0.746 54.846 55.803 -0.352 0.000 0.808 273 Q CB 1.690 30.249 28.738 -0.298 0.000 1.327 273 Q HN 0.852 nan 8.270 nan 0.000 0.441 274 H N -0.071 119.030 119.070 0.050 0.000 2.604 274 H HA 0.142 4.698 4.556 0.000 0.000 0.306 274 H C 0.336 175.693 175.328 0.047 0.000 1.075 274 H CA -0.238 55.925 56.048 0.192 0.000 1.357 274 H CB 1.051 30.924 29.762 0.185 0.000 1.426 274 H HN 0.598 nan 8.280 nan 0.000 0.470 275 T N 2.573 117.142 114.554 0.024 0.000 3.361 275 T HA -0.091 4.259 4.350 0.000 0.000 0.251 275 T C 1.082 175.791 174.700 0.016 0.000 1.131 275 T CA 0.701 62.784 62.100 -0.029 0.000 1.001 275 T CB -1.081 67.768 68.868 -0.031 0.000 1.003 275 T HN 0.858 nan 8.240 nan 0.000 0.558 276 S N -0.450 115.305 115.700 0.090 0.000 3.225 276 S HA -0.248 4.222 4.470 0.000 0.000 0.308 276 S C 0.307 174.936 174.600 0.048 0.000 1.270 276 S CA 1.716 59.973 58.200 0.094 0.000 1.011 276 S CB -2.288 60.948 63.200 0.060 0.000 1.138 276 S HN 0.831 nan 8.310 nan 0.000 0.661 277 E N -0.055 120.167 120.200 0.037 0.000 2.758 277 E HA 0.471 4.821 4.350 0.000 0.000 0.215 277 E C 1.385 177.992 176.600 0.013 0.000 0.985 277 E CA 0.102 56.513 56.400 0.017 0.000 1.102 277 E CB 0.494 30.199 29.700 0.008 0.000 1.042 277 E HN 0.812 nan 8.360 nan 0.000 0.480 278 G N 1.379 110.191 108.800 0.020 0.000 2.363 278 G HA2 -0.387 3.573 3.960 0.000 0.000 0.238 278 G HA3 -0.387 3.573 3.960 0.000 0.000 0.238 278 G C 0.881 175.780 174.900 -0.002 0.000 1.062 278 G CA 0.785 45.883 45.100 -0.004 0.000 0.629 278 G HN 0.414 nan 8.290 nan 0.000 0.514 279 T N -1.445 113.120 114.554 0.018 0.000 2.887 279 T HA 0.474 4.824 4.350 0.000 0.000 0.371 279 T C -0.258 174.507 174.700 0.109 0.000 1.126 279 T CA 1.104 63.222 62.100 0.030 0.000 1.043 279 T CB 1.023 69.895 68.868 0.007 0.000 1.362 279 T HN 1.249 nan 8.240 nan 0.000 0.525 280 Y N -0.339 119.874 120.300 -0.146 0.000 2.333 280 Y HA 0.452 5.002 4.550 0.000 0.000 0.319 280 Y C -0.937 174.704 175.900 -0.432 0.000 1.200 280 Y CA -1.462 56.489 58.100 -0.249 0.000 1.084 280 Y CB 0.850 39.168 38.460 -0.237 0.000 1.268 280 Y HN 0.674 nan 8.280 nan 0.000 0.422 281 I N 6.443 126.712 120.570 -0.502 0.000 2.396 281 I HA 0.250 4.420 4.170 0.000 0.000 0.292 281 I C -0.304 175.248 176.117 -0.942 0.000 0.999 281 I CA -0.453 60.484 61.300 -0.606 0.000 1.310 281 I CB 0.731 38.446 38.000 -0.476 0.000 1.404 281 I HN 0.539 nan 8.210 nan 0.000 0.496 282 H N 5.761 124.502 119.070 -0.548 0.000 2.529 282 H HA 0.440 4.996 4.556 0.000 0.000 0.348 282 H C -1.160 173.905 175.328 -0.439 0.000 1.152 282 H CA -0.519 55.228 56.048 -0.501 0.000 1.202 282 H CB 1.853 31.474 29.762 -0.235 0.000 1.562 282 H HN 0.242 nan 8.280 nan 0.000 0.515 283 F N 1.985 121.950 119.950 0.024 0.000 2.403 283 F HA 0.357 4.884 4.527 0.000 0.000 0.355 283 F C 0.353 176.122 175.800 -0.051 0.000 1.119 283 F CA -0.676 57.304 58.000 -0.034 0.000 1.007 283 F CB 1.237 40.206 39.000 -0.051 0.000 1.194 283 F HN 0.393 nan 8.300 nan 0.000 0.443 284 Q N 2.276 122.150 119.800 0.122 0.000 2.683 284 Q HA 0.714 5.054 4.340 0.000 0.000 0.302 284 Q C -1.505 174.433 176.000 -0.103 0.000 1.042 284 Q CA -1.087 54.715 55.803 -0.001 0.000 0.773 284 Q CB 3.696 32.429 28.738 -0.009 0.000 1.508 284 Q HN 0.629 nan 8.270 nan 0.000 0.459 285 I N 0.511 120.994 120.570 -0.145 0.000 2.571 285 I HA 0.484 4.654 4.170 0.000 0.000 0.289 285 I C -0.933 175.097 176.117 -0.145 0.000 1.115 285 I CA 0.031 61.172 61.300 -0.265 0.000 1.045 285 I CB 1.638 39.447 38.000 -0.318 0.000 1.238 285 I HN 0.770 nan 8.210 nan 0.000 0.424 286 S N 4.411 119.899 115.700 -0.352 0.000 3.678 286 S HA -0.078 4.392 4.470 0.000 0.000 0.657 286 S C 0.617 175.447 174.600 0.384 0.000 2.117 286 S CA 1.265 59.544 58.200 0.132 0.000 2.262 286 S CB -0.985 62.529 63.200 0.523 0.000 0.326 286 S HN 2.550 nan 8.310 nan 0.000 1.652 287 G N -0.816 108.365 108.800 0.635 0.000 2.131 287 G HA2 -0.103 3.857 3.960 0.000 0.000 0.201 287 G HA3 -0.103 3.857 3.960 0.000 0.000 0.201 287 G C -0.085 175.101 174.900 0.476 0.000 1.000 287 G CA 0.105 45.508 45.100 0.506 0.000 0.680 287 G HN 1.545 nan 8.290 nan 0.000 0.514 288 V N 2.203 122.497 119.914 0.633 0.000 2.350 288 V HA 0.725 4.845 4.120 0.000 0.000 0.276 288 V C 0.747 177.107 176.094 0.444 0.000 1.028 288 V CA 0.460 63.052 62.300 0.486 0.000 0.860 288 V CB 1.172 33.322 31.823 0.545 0.000 0.990 288 V HN 0.675 nan 8.190 nan 0.000 0.453 289 T N 1.585 116.298 114.554 0.264 0.000 2.910 289 T HA 0.552 4.902 4.350 0.000 0.000 0.287 289 T C -0.180 174.552 174.700 0.054 0.000 1.050 289 T CA -1.029 61.193 62.100 0.204 0.000 1.011 289 T CB 1.662 70.599 68.868 0.114 0.000 1.195 289 T HN 0.635 nan 8.240 nan 0.000 0.540 290 N N -0.587 118.160 118.700 0.079 0.000 2.327 290 N HA 0.222 4.962 4.740 0.000 0.000 0.257 290 N C 0.982 176.463 175.510 -0.048 0.000 1.281 290 N CA -0.100 52.919 53.050 -0.052 0.000 0.942 290 N CB -0.160 38.374 38.487 0.078 0.000 1.199 290 N HN 0.795 nan 8.380 nan 0.000 0.532 291 T N -4.405 110.113 114.554 -0.060 0.000 3.107 291 T HA 0.109 4.459 4.350 0.000 0.000 0.249 291 T C -0.032 174.662 174.700 -0.011 0.000 1.096 291 T CA -0.158 61.921 62.100 -0.035 0.000 1.012 291 T CB -0.696 68.146 68.868 -0.044 0.000 0.977 291 T HN 0.548 nan 8.240 nan 0.000 0.527 292 E N 2.145 122.344 120.200 -0.001 0.000 2.324 292 E HA 0.206 4.556 4.350 0.000 0.000 0.271 292 E C 0.051 176.654 176.600 0.004 0.000 1.028 292 E CA -0.244 56.159 56.400 0.004 0.000 0.890 292 E CB 0.597 30.303 29.700 0.011 0.000 1.004 292 E HN 0.205 nan 8.360 nan 0.000 0.431 293 K N 2.265 122.667 120.400 0.003 0.000 2.177 293 K HA 0.466 4.786 4.320 0.000 0.000 0.238 293 K C -0.098 176.504 176.600 0.004 0.000 1.015 293 K CA -0.685 55.605 56.287 0.004 0.000 0.922 293 K CB 0.885 33.385 32.500 0.001 0.000 1.127 293 K HN 0.406 nan 8.250 nan 0.000 0.469 294 L N 2.313 123.538 121.223 0.004 0.000 2.307 294 L HA 0.222 4.562 4.340 0.000 0.000 0.284 294 L C -1.444 175.427 176.870 0.001 0.000 1.023 294 L CA -1.952 52.890 54.840 0.004 0.000 0.810 294 L CB 1.493 43.557 42.059 0.008 0.000 1.231 294 L HN 0.313 nan 8.230 nan 0.000 0.423 295 P HA -0.185 nan 4.420 nan 0.000 0.222 295 P C -0.007 177.291 177.300 -0.004 0.000 1.155 295 P CA 1.436 64.536 63.100 -0.001 0.000 0.890 295 P CB 0.066 31.766 31.700 0.001 0.000 0.790 296 T N -6.353 108.199 114.554 -0.003 0.000 2.971 296 T HA 0.511 4.861 4.350 0.000 0.000 0.304 296 T C -3.145 171.550 174.700 -0.008 0.000 1.038 296 T CA -2.493 59.602 62.100 -0.007 0.000 1.007 296 T CB 1.675 70.540 68.868 -0.006 0.000 1.055 296 T HN -0.314 nan 8.240 nan 0.000 0.451 297 P HA 0.312 nan 4.420 nan 0.000 0.264 297 P C -0.295 176.992 177.300 -0.021 0.000 1.193 297 P CA -0.326 62.756 63.100 -0.029 0.000 0.763 297 P CB 0.164 31.828 31.700 -0.061 0.000 0.810 298 I N -1.390 119.181 120.570 0.000 0.000 3.023 298 I HA 0.584 4.754 4.170 0.000 0.000 0.312 298 I C -0.270 175.865 176.117 0.030 0.000 1.056 298 I CA -1.172 60.139 61.300 0.019 0.000 1.033 298 I CB 2.231 40.253 38.000 0.036 0.000 1.233 298 I HN 0.089 nan 8.210 nan 0.000 0.462 299 E N 2.728 122.964 120.200 0.060 0.000 2.166 299 E HA 0.478 4.828 4.350 0.000 0.000 0.275 299 E C -1.282 175.443 176.600 0.209 0.000 0.941 299 E CA -0.836 55.634 56.400 0.116 0.000 0.784 299 E CB 2.182 31.967 29.700 0.141 0.000 1.115 299 E HN 0.499 nan 8.360 nan 0.000 0.399 300 L N 5.112 126.541 121.223 0.344 0.000 2.331 300 L HA 0.243 4.583 4.340 0.000 0.000 0.278 300 L C -2.082 175.029 176.870 0.401 0.000 1.106 300 L CA -1.961 53.093 54.840 0.357 0.000 0.824 300 L CB 0.422 42.711 42.059 0.384 0.000 1.142 300 L HN 0.251 nan 8.230 nan 0.000 0.443 301 P HA 0.067 nan 4.420 nan 0.000 0.266 301 P C -0.749 176.549 177.300 -0.003 0.000 1.419 301 P CA -0.092 63.060 63.100 0.087 0.000 1.112 301 P CB 0.204 31.939 31.700 0.058 0.000 1.438 302 L N 3.913 125.050 121.223 -0.144 0.000 2.322 302 L HA 0.514 4.854 4.340 0.000 0.000 0.279 302 L C -0.292 176.399 176.870 -0.298 0.000 1.036 302 L CA -0.152 54.468 54.840 -0.367 0.000 0.807 302 L CB 1.091 42.544 42.059 -1.011 0.000 1.226 302 L HN 0.107 nan 8.230 nan 0.000 0.433 303 K N 4.299 124.550 120.400 -0.249 0.000 2.565 303 K HA 0.623 4.943 4.320 0.000 0.000 0.249 303 K C -1.713 174.750 176.600 -0.228 0.000 0.958 303 K CA -0.737 55.433 56.287 -0.196 0.000 0.806 303 K CB 2.399 34.829 32.500 -0.116 0.000 1.194 303 K HN 0.356 nan 8.250 nan 0.000 0.434 304 V N 2.771 122.529 119.914 -0.261 0.000 2.628 304 V HA 0.424 4.544 4.120 0.000 0.000 0.306 304 V C -0.716 175.212 176.094 -0.276 0.000 1.045 304 V CA -0.879 61.223 62.300 -0.330 0.000 0.905 304 V CB 1.891 33.385 31.823 -0.547 0.000 0.997 304 V HN 0.647 nan 8.190 nan 0.000 0.436 305 K N 3.119 123.368 120.400 -0.252 0.000 2.579 305 K HA 0.549 4.869 4.320 0.000 0.000 0.250 305 K C -1.291 175.206 176.600 -0.172 0.000 0.952 305 K CA -0.580 55.605 56.287 -0.171 0.000 0.857 305 K CB 2.250 34.686 32.500 -0.107 0.000 1.123 305 K HN 0.431 nan 8.250 nan 0.000 0.433 306 V N 5.158 124.984 119.914 -0.146 0.000 2.356 306 V HA 0.046 4.166 4.120 0.000 0.000 0.258 306 V C 0.439 176.521 176.094 -0.020 0.000 1.065 306 V CA -0.274 61.944 62.300 -0.136 0.000 0.935 306 V CB -0.177 31.593 31.823 -0.088 0.000 1.061 306 V HN 0.887 nan 8.190 nan 0.000 0.484 307 H N 3.983 123.037 119.070 -0.026 0.000 2.861 307 H HA -0.233 4.323 4.556 0.000 0.000 0.289 307 H C 1.501 176.825 175.328 -0.006 0.000 1.176 307 H CA 1.547 57.592 56.048 -0.006 0.000 1.146 307 H CB -1.232 28.533 29.762 0.004 0.000 1.330 307 H HN 1.175 nan 8.280 nan 0.000 0.379 308 G N -0.907 107.944 108.800 0.086 0.000 2.397 308 G HA2 -0.274 3.686 3.960 0.000 0.000 0.211 308 G HA3 -0.274 3.686 3.960 0.000 0.000 0.211 308 G C 0.327 175.239 174.900 0.020 0.000 1.077 308 G CA 0.087 45.216 45.100 0.048 0.000 0.649 308 G HN 0.387 nan 8.290 nan 0.000 0.511 309 K N 2.339 122.756 120.400 0.030 0.000 2.378 309 K HA 0.364 4.684 4.320 0.000 0.000 0.288 309 K C -0.305 176.280 176.600 -0.025 0.000 1.057 309 K CA -0.200 56.092 56.287 0.009 0.000 0.971 309 K CB 0.532 33.047 32.500 0.025 0.000 0.975 309 K HN 0.389 nan 8.250 nan 0.000 0.475 310 D N 0.849 121.228 120.400 -0.035 0.000 2.364 310 D HA -0.013 4.627 4.640 0.000 0.000 0.236 310 D C -0.156 176.105 176.300 -0.065 0.000 1.221 310 D CA 0.765 54.727 54.000 -0.065 0.000 0.891 310 D CB 0.593 41.362 40.800 -0.051 0.000 1.190 310 D HN 0.231 nan 8.370 nan 0.000 0.449 311 S N -0.062 115.578 115.700 -0.099 0.000 2.720 311 S HA 0.414 4.884 4.470 0.000 0.000 0.278 311 S C -2.827 171.768 174.600 -0.007 0.000 1.172 311 S CA -1.399 56.773 58.200 -0.046 0.000 1.019 311 S CB 0.818 63.958 63.200 -0.100 0.000 1.049 311 S HN 0.078 nan 8.310 nan 0.000 0.483 312 P HA 0.136 nan 4.420 nan 0.000 0.265 312 P C -0.431 176.915 177.300 0.077 0.000 1.193 312 P CA -0.072 63.043 63.100 0.025 0.000 0.765 312 P CB 0.324 32.033 31.700 0.015 0.000 0.823 313 L N 2.846 124.091 121.223 0.036 0.000 2.476 313 L HA 0.147 4.487 4.340 0.000 0.000 0.264 313 L C 1.433 178.334 176.870 0.052 0.000 1.224 313 L CA 0.342 55.220 54.840 0.063 0.000 0.821 313 L CB 0.030 42.073 42.059 -0.027 0.000 1.101 313 L HN 0.457 nan 8.230 nan 0.000 0.488 314 K N -0.219 120.219 120.400 0.063 0.000 2.868 314 K HA 0.155 4.475 4.320 0.000 0.000 0.217 314 K C 0.588 177.201 176.600 0.022 0.000 1.712 314 K CA -0.085 56.177 56.287 -0.041 0.000 1.134 314 K CB -0.020 32.350 32.500 -0.217 0.000 2.040 314 K HN 0.327 nan 8.250 nan 0.000 0.487 315 Y N 0.804 121.173 120.300 0.114 0.000 2.581 315 Y HA 0.124 4.674 4.550 0.000 0.000 0.346 315 Y C -0.580 175.436 175.900 0.192 0.000 1.147 315 Y CA -0.167 58.004 58.100 0.118 0.000 1.353 315 Y CB -0.193 38.349 38.460 0.138 0.000 1.187 315 Y HN 0.178 nan 8.280 nan 0.000 0.505 316 W N 5.776 127.123 121.300 0.077 0.000 2.360 316 W HA 0.219 4.879 4.660 0.000 0.000 0.344 316 W C -2.336 174.154 176.519 -0.048 0.000 1.025 316 W CA -1.994 55.367 57.345 0.027 0.000 1.480 316 W CB 0.851 30.333 29.460 0.037 0.000 1.350 316 W HN 0.130 nan 8.180 nan 0.000 0.382 317 P HA 0.315 nan 4.420 nan 0.000 0.279 317 P C -1.024 175.790 177.300 -0.810 0.000 1.276 317 P CA -0.205 62.556 63.100 -0.566 0.000 0.801 317 P CB 1.815 33.127 31.700 -0.646 0.000 1.127 318 K N -0.233 119.773 120.400 -0.656 0.000 2.123 318 K HA 0.566 4.886 4.320 0.000 0.000 0.248 318 K C -0.608 175.534 176.600 -0.764 0.000 0.969 318 K CA -0.416 55.562 56.287 -0.514 0.000 0.882 318 K CB 0.820 33.176 32.500 -0.241 0.000 1.080 318 K HN 0.332 nan 8.250 nan 0.000 0.441 319 F N 0.360 120.187 119.950 -0.204 0.000 2.546 319 F HA 0.168 4.695 4.527 0.000 0.000 0.320 319 F C 0.516 176.247 175.800 -0.116 0.000 1.076 319 F CA -0.689 57.206 58.000 -0.176 0.000 0.928 319 F CB 1.633 40.511 39.000 -0.204 0.000 1.189 319 F HN 0.636 nan 8.300 nan 0.000 0.465 320 D N -1.323 119.126 120.400 0.081 0.000 2.513 320 D HA 0.113 4.753 4.640 0.000 0.000 0.222 320 D C -0.396 175.925 176.300 0.034 0.000 1.210 320 D CA -0.269 53.751 54.000 0.032 0.000 0.825 320 D CB 0.257 41.052 40.800 -0.007 0.000 1.037 320 D HN 0.069 nan 8.370 nan 0.000 0.506 321 K N 0.983 121.415 120.400 0.052 0.000 2.143 321 K HA 0.188 4.508 4.320 0.000 0.000 0.272 321 K C 0.713 177.312 176.600 -0.002 0.000 1.001 321 K CA -0.483 55.816 56.287 0.020 0.000 0.915 321 K CB 2.502 35.010 32.500 0.013 0.000 1.047 321 K HN -0.028 nan 8.250 nan 0.000 0.458 322 K N 1.711 122.108 120.400 -0.006 0.000 2.062 322 K HA -0.159 4.161 4.320 0.000 0.000 0.205 322 K C 0.376 176.956 176.600 -0.033 0.000 1.051 322 K CA 1.321 57.600 56.287 -0.012 0.000 0.941 322 K CB 0.369 32.868 32.500 -0.003 0.000 0.719 322 K HN 0.649 nan 8.250 nan 0.000 0.440 323 Q N 0.167 119.945 119.800 -0.037 0.000 2.397 323 Q HA 0.523 4.863 4.340 0.000 0.000 0.275 323 Q C -1.300 174.651 176.000 -0.083 0.000 1.090 323 Q CA -0.947 54.818 55.803 -0.064 0.000 0.809 323 Q CB 1.964 30.676 28.738 -0.043 0.000 1.362 323 Q HN 0.039 nan 8.270 nan 0.000 0.431 324 L N 1.289 122.430 121.223 -0.137 0.000 2.388 324 L HA 0.827 5.167 4.340 0.000 0.000 0.264 324 L C -0.542 176.239 176.870 -0.149 0.000 0.998 324 L CA -1.296 53.448 54.840 -0.159 0.000 0.817 324 L CB 2.337 44.217 42.059 -0.297 0.000 1.338 324 L HN 0.970 nan 8.230 nan 0.000 0.414 325 A N 1.959 124.737 122.820 -0.071 0.000 2.407 325 A HA 0.348 4.668 4.320 0.000 0.000 0.248 325 A C 1.013 178.547 177.584 -0.083 0.000 1.082 325 A CA -0.111 51.915 52.037 -0.019 0.000 0.785 325 A CB 0.204 19.349 19.000 0.242 0.000 1.020 325 A HN 0.769 nan 8.150 nan 0.000 0.489 326 I N 1.587 122.131 120.570 -0.043 0.000 2.361 326 I HA -0.264 3.906 4.170 0.000 0.000 0.251 326 I C 2.624 178.608 176.117 -0.222 0.000 1.133 326 I CA 1.741 62.994 61.300 -0.078 0.000 1.413 326 I CB -0.356 37.725 38.000 0.135 0.000 1.073 326 I HN 0.839 nan 8.210 nan 0.000 0.424 327 S N 0.354 115.959 115.700 -0.157 0.000 2.359 327 S HA -0.217 4.253 4.470 0.000 0.000 0.224 327 S C 2.027 176.486 174.600 -0.235 0.000 1.035 327 S CA 1.944 59.851 58.200 -0.489 0.000 1.018 327 S CB -1.244 62.023 63.200 0.111 0.000 0.876 327 S HN 0.401 nan 8.310 nan 0.000 0.448 328 T N 3.563 118.047 114.554 -0.117 0.000 2.635 328 T HA -0.025 4.325 4.350 0.000 0.000 0.267 328 T C 1.812 175.999 174.700 -0.856 0.000 1.040 328 T CA 1.710 63.541 62.100 -0.448 0.000 1.156 328 T CB -0.781 67.937 68.868 -0.250 0.000 0.863 328 T HN 0.298 nan 8.240 nan 0.000 0.430 329 L N 0.905 121.751 121.223 -0.628 0.000 2.043 329 L HA -0.175 4.165 4.340 0.000 0.000 0.212 329 L C 2.623 179.041 176.870 -0.754 0.000 1.075 329 L CA 1.605 56.038 54.840 -0.679 0.000 0.752 329 L CB -0.662 41.025 42.059 -0.620 0.000 0.891 329 L HN 0.278 nan 8.230 nan 0.000 0.432 330 D N 0.574 120.524 120.400 -0.751 0.000 2.088 330 D HA -0.281 4.359 4.640 0.000 0.000 0.191 330 D C 2.005 178.137 176.300 -0.280 0.000 0.992 330 D CA 1.857 55.467 54.000 -0.650 0.000 0.831 330 D CB -0.264 40.320 40.800 -0.360 0.000 0.973 330 D HN 0.331 nan 8.370 nan 0.000 0.447 331 F N 0.217 120.177 119.950 0.018 0.000 2.408 331 F HA 0.073 4.600 4.527 0.000 0.000 0.300 331 F C 1.770 177.682 175.800 0.187 0.000 1.090 331 F CA 0.792 58.977 58.000 0.308 0.000 1.427 331 F CB -0.433 38.840 39.000 0.455 0.000 1.070 331 F HN -0.076 nan 8.300 nan 0.000 0.549 332 E N 1.266 121.179 120.200 -0.478 0.000 2.112 332 E HA -0.033 4.317 4.350 0.000 0.000 0.190 332 E C 2.413 179.066 176.600 0.088 0.000 0.979 332 E CA 1.047 57.294 56.400 -0.254 0.000 0.814 332 E CB -0.283 29.136 29.700 -0.469 0.000 0.762 332 E HN 0.545 nan 8.360 nan 0.000 0.460 333 I N 0.493 121.045 120.570 -0.030 0.000 2.110 333 I HA -0.243 3.927 4.170 0.000 0.000 0.236 333 I C 2.655 178.789 176.117 0.028 0.000 1.068 333 I CA 0.860 62.164 61.300 0.006 0.000 1.333 333 I CB -0.250 37.543 38.000 -0.345 0.000 1.054 333 I HN -0.017 nan 8.210 nan 0.000 0.402 334 R N 0.259 120.715 120.500 -0.075 0.000 2.140 334 R HA -0.285 4.055 4.340 0.000 0.000 0.250 334 R C 2.524 178.869 176.300 0.075 0.000 1.150 334 R CA 1.836 57.862 56.100 -0.125 0.000 0.966 334 R CB -0.729 29.246 30.300 -0.541 0.000 0.869 334 R HN 0.442 nan 8.270 nan 0.000 0.445 335 H N 0.249 119.405 119.070 0.143 0.000 2.289 335 H HA -0.201 4.355 4.556 0.000 0.000 0.296 335 H C 1.855 177.251 175.328 0.113 0.000 1.091 335 H CA 2.373 58.532 56.048 0.185 0.000 1.274 335 H CB -0.191 29.706 29.762 0.224 0.000 1.364 335 H HN 0.459 nan 8.280 nan 0.000 0.490 336 Q N 0.277 120.354 119.800 0.462 0.000 2.050 336 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 336 Q C 2.828 178.958 176.000 0.217 0.000 0.980 336 Q CA 1.570 57.608 55.803 0.391 0.000 0.840 336 Q CB -0.089 28.891 28.738 0.404 0.000 0.898 336 Q HN 0.512 nan 8.270 nan 0.000 0.424 337 L N 0.697 122.023 121.223 0.171 0.000 2.043 337 L HA -0.223 4.117 4.340 0.000 0.000 0.212 337 L C 2.733 179.612 176.870 0.015 0.000 1.075 337 L CA 1.834 56.747 54.840 0.121 0.000 0.752 337 L CB -1.181 40.859 42.059 -0.031 0.000 0.891 337 L HN 0.522 nan 8.230 nan 0.000 0.432 338 T N -2.840 111.689 114.554 -0.041 0.000 2.643 338 T HA -0.108 4.242 4.350 0.000 0.000 0.256 338 T C 1.810 176.497 174.700 -0.022 0.000 1.061 338 T CA 0.364 62.428 62.100 -0.060 0.000 1.163 338 T CB -0.258 68.601 68.868 -0.016 0.000 0.865 338 T HN 0.033 nan 8.240 nan 0.000 0.407 339 K N 0.914 121.285 120.400 -0.048 0.000 2.442 339 K HA 0.099 4.419 4.320 0.000 0.000 0.199 339 K C 1.105 177.777 176.600 0.120 0.000 1.044 339 K CA 0.569 56.848 56.287 -0.013 0.000 0.941 339 K CB -0.147 32.234 32.500 -0.197 0.000 0.759 339 K HN 0.424 nan 8.250 nan 0.000 0.472 340 I N -0.983 119.589 120.570 0.003 0.000 4.620 340 I HA -0.012 4.158 4.170 0.000 0.000 0.347 340 I C 0.223 176.049 176.117 -0.484 0.000 1.302 340 I CA 0.321 61.504 61.300 -0.197 0.000 1.277 340 I CB 0.277 38.156 38.000 -0.201 0.000 1.566 340 I HN 0.080 nan 8.210 nan 0.000 0.547 341 H N -0.044 119.035 119.070 0.015 0.000 2.767 341 H HA 0.399 4.955 4.556 0.000 0.000 0.260 341 H C 1.500 176.799 175.328 -0.049 0.000 1.172 341 H CA 0.634 56.663 56.048 -0.031 0.000 1.048 341 H CB 0.856 30.580 29.762 -0.064 0.000 1.697 341 H HN 0.253 nan 8.280 nan 0.000 0.606 342 G N 1.661 110.484 108.800 0.037 0.000 2.166 342 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 342 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 342 G C 0.323 175.221 174.900 -0.003 0.000 0.986 342 G CA 0.425 45.540 45.100 0.024 0.000 0.683 342 G HN 0.331 nan 8.290 nan 0.000 0.527 343 L N -0.112 121.067 121.223 -0.074 0.000 2.559 343 L HA 0.419 4.759 4.340 0.000 0.000 0.274 343 L C 1.387 178.156 176.870 -0.169 0.000 1.205 343 L CA 0.757 55.451 54.840 -0.243 0.000 0.907 343 L CB -0.535 41.230 42.059 -0.490 0.000 1.153 343 L HN 0.613 nan 8.230 nan 0.000 0.490 344 Y N 2.047 122.388 120.300 0.068 0.000 4.784 344 Y HA -0.362 4.188 4.550 0.000 0.000 0.278 344 Y C 1.905 177.846 175.900 0.070 0.000 0.980 344 Y CA 1.408 59.556 58.100 0.080 0.000 1.845 344 Y CB -1.713 36.815 38.460 0.112 0.000 1.177 344 Y HN 0.658 nan 8.280 nan 0.000 0.460 345 R N 0.973 121.582 120.500 0.181 0.000 2.073 345 R HA 0.073 4.413 4.340 0.000 0.000 0.229 345 R C 1.288 177.650 176.300 0.103 0.000 1.120 345 R CA 1.245 57.419 56.100 0.125 0.000 0.967 345 R CB -0.015 30.336 30.300 0.086 0.000 0.862 345 R HN 0.461 nan 8.270 nan 0.000 0.436 346 S N -1.291 114.468 115.700 0.098 0.000 2.759 346 S HA 0.209 4.679 4.470 0.000 0.000 0.310 346 S C 0.781 175.441 174.600 0.099 0.000 1.123 346 S CA -0.570 57.682 58.200 0.087 0.000 0.959 346 S CB 1.837 65.083 63.200 0.076 0.000 1.172 346 S HN 0.115 nan 8.310 nan 0.000 0.539 347 S N -0.143 115.611 115.700 0.090 0.000 2.561 347 S HA 0.021 4.491 4.470 0.000 0.000 0.225 347 S C 0.593 175.261 174.600 0.113 0.000 0.977 347 S CA 0.433 58.689 58.200 0.094 0.000 0.926 347 S CB -0.653 62.591 63.200 0.074 0.000 0.769 347 S HN 0.868 nan 8.310 nan 0.000 0.533 348 D N 1.223 121.703 120.400 0.134 0.000 2.559 348 D HA 0.094 4.734 4.640 0.000 0.000 0.234 348 D C -0.102 176.298 176.300 0.166 0.000 1.226 348 D CA -0.391 53.737 54.000 0.213 0.000 0.830 348 D CB 0.062 41.027 40.800 0.275 0.000 1.028 348 D HN 0.308 nan 8.370 nan 0.000 0.492 349 K N 0.619 121.067 120.400 0.081 0.000 3.394 349 K HA 0.143 4.463 4.320 0.000 0.000 0.166 349 K C -0.036 176.622 176.600 0.096 0.000 1.063 349 K CA -0.285 55.998 56.287 -0.007 0.000 0.764 349 K CB 0.245 32.728 32.500 -0.029 0.000 0.870 349 K HN 0.037 nan 8.250 nan 0.000 0.556 350 T N -2.483 112.155 114.554 0.141 0.000 3.288 350 T HA 0.350 4.700 4.350 0.000 0.000 0.293 350 T C 0.538 175.366 174.700 0.213 0.000 1.008 350 T CA -0.413 61.829 62.100 0.236 0.000 0.929 350 T CB 1.075 70.052 68.868 0.181 0.000 1.152 350 T HN 0.344 nan 8.240 nan 0.000 0.517 351 G N -1.191 107.704 108.800 0.157 0.000 2.732 351 G HA2 0.706 4.666 3.960 0.000 0.000 0.296 351 G HA3 0.706 4.666 3.960 0.000 0.000 0.296 351 G C -0.494 174.474 174.900 0.113 0.000 1.448 351 G CA -0.092 45.095 45.100 0.145 0.000 0.911 351 G HN 0.724 nan 8.290 nan 0.000 0.528 352 G N -0.608 108.277 108.800 0.142 0.000 2.455 352 G HA2 0.732 4.692 3.960 0.000 0.000 0.223 352 G HA3 0.732 4.692 3.960 0.000 0.000 0.223 352 G C -1.468 173.581 174.900 0.248 0.000 1.226 352 G CA 0.635 45.831 45.100 0.160 0.000 0.948 352 G HN 2.270 nan 8.290 nan 0.000 0.478 353 Y N -2.062 118.237 120.300 -0.001 0.000 2.687 353 Y HA 0.659 5.209 4.550 0.000 0.000 0.338 353 Y C -1.657 174.261 175.900 0.030 0.000 1.189 353 Y CA -2.364 55.703 58.100 -0.056 0.000 1.097 353 Y CB 0.573 38.974 38.460 -0.099 0.000 1.342 353 Y HN 1.208 nan 8.280 nan 0.000 0.461 354 W N 2.277 123.603 121.300 0.043 0.000 2.600 354 W HA 0.724 5.384 4.660 0.000 0.000 0.325 354 W C -1.759 174.841 176.519 0.136 0.000 1.034 354 W CA -1.163 56.164 57.345 -0.029 0.000 1.226 354 W CB 2.062 31.497 29.460 -0.042 0.000 1.379 354 W HN 0.853 nan 8.180 nan 0.000 0.466 355 K N 5.098 125.733 120.400 0.392 0.000 2.507 355 K HA 0.420 4.740 4.320 0.000 0.000 0.253 355 K C -1.129 175.680 176.600 0.349 0.000 0.969 355 K CA -0.613 55.865 56.287 0.319 0.000 0.908 355 K CB 1.037 33.703 32.500 0.278 0.000 1.127 355 K HN 0.663 nan 8.250 nan 0.000 0.437 356 I N 3.981 124.828 120.570 0.462 0.000 2.312 356 I HA 0.104 4.274 4.170 0.000 0.000 0.291 356 I C -0.062 176.221 176.117 0.277 0.000 1.031 356 I CA -0.242 61.267 61.300 0.349 0.000 1.293 356 I CB 1.621 39.847 38.000 0.376 0.000 1.403 356 I HN 0.532 nan 8.210 nan 0.000 0.484 357 T N 7.129 121.793 114.554 0.184 0.000 2.795 357 T HA 0.443 4.794 4.350 0.000 0.000 0.282 357 T C 0.198 174.978 174.700 0.134 0.000 0.980 357 T CA -0.680 61.508 62.100 0.146 0.000 1.012 357 T CB 1.205 70.133 68.868 0.099 0.000 0.936 357 T HN 0.278 nan 8.240 nan 0.000 0.457 358 M N 2.571 122.256 119.600 0.142 0.000 2.283 358 M HA 0.323 4.803 4.480 0.000 0.000 0.314 358 M C 1.428 177.774 176.300 0.077 0.000 1.153 358 M CA -1.066 54.305 55.300 0.117 0.000 1.084 358 M CB 0.406 33.098 32.600 0.154 0.000 1.468 358 M HN 0.420 nan 8.290 nan 0.000 0.474 359 N N 1.446 120.183 118.700 0.060 0.000 2.519 359 N HA -0.118 4.622 4.740 0.000 0.000 0.186 359 N C -0.122 175.412 175.510 0.040 0.000 1.062 359 N CA 0.749 53.826 53.050 0.044 0.000 0.910 359 N CB -0.009 38.499 38.487 0.036 0.000 0.958 359 N HN 0.522 nan 8.380 nan 0.000 0.445 360 D N -2.057 118.372 120.400 0.047 0.000 2.980 360 D HA 0.260 4.900 4.640 0.000 0.000 0.333 360 D C 1.132 177.452 176.300 0.034 0.000 1.356 360 D CA -0.097 53.925 54.000 0.037 0.000 0.847 360 D CB -0.272 40.550 40.800 0.035 0.000 1.122 360 D HN 0.121 nan 8.370 nan 0.000 0.475 361 G N 1.394 110.215 108.800 0.035 0.000 2.674 361 G HA2 -0.396 3.564 3.960 0.000 0.000 0.236 361 G HA3 -0.396 3.564 3.960 0.000 0.000 0.236 361 G C 0.639 175.554 174.900 0.025 0.000 1.178 361 G CA 0.663 45.778 45.100 0.025 0.000 0.721 361 G HN 0.910 nan 8.290 nan 0.000 0.515 362 S N 0.995 116.711 115.700 0.026 0.000 2.561 362 S HA 0.438 4.908 4.470 0.000 0.000 0.294 362 S C 0.300 174.920 174.600 0.034 0.000 1.294 362 S CA 0.996 59.195 58.200 -0.002 0.000 1.055 362 S CB 1.109 64.316 63.200 0.011 0.000 0.819 362 S HN 1.867 nan 8.310 nan 0.000 0.503 363 T N -0.543 113.970 114.554 -0.069 0.000 2.906 363 T HA 0.696 5.046 4.350 0.000 0.000 0.295 363 T C -1.393 173.218 174.700 -0.149 0.000 1.075 363 T CA -0.749 61.362 62.100 0.019 0.000 1.005 363 T CB 0.802 69.678 68.868 0.013 0.000 1.136 363 T HN 0.616 nan 8.240 nan 0.000 0.498 364 Y N 0.325 120.672 120.300 0.078 0.000 2.553 364 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 364 Y C -0.190 175.661 175.900 -0.080 0.000 1.019 364 Y CA -0.758 57.384 58.100 0.071 0.000 1.032 364 Y CB 2.501 41.112 38.460 0.252 0.000 1.284 364 Y HN 0.993 nan 8.280 nan 0.000 0.466 365 Q N 0.241 119.895 119.800 -0.243 0.000 2.545 365 Q HA 0.690 5.030 4.340 0.000 0.000 0.273 365 Q C -1.864 173.667 176.000 -0.781 0.000 0.975 365 Q CA -0.947 54.413 55.803 -0.739 0.000 0.876 365 Q CB 2.227 30.777 28.738 -0.313 0.000 1.472 365 Q HN 0.523 nan 8.270 nan 0.000 0.389 366 S N 0.207 115.217 115.700 -1.151 0.000 2.632 366 S HA 0.470 4.940 4.470 0.000 0.000 0.289 366 S C -1.732 172.690 174.600 -0.296 0.000 1.115 366 S CA -0.501 57.399 58.200 -0.501 0.000 0.889 366 S CB 1.794 64.939 63.200 -0.091 0.000 1.116 366 S HN 0.681 nan 8.310 nan 0.000 0.486 367 D N 2.212 122.574 120.400 -0.063 0.000 2.274 367 D HA 0.283 4.923 4.640 0.000 0.000 0.239 367 D C -0.345 176.029 176.300 0.124 0.000 1.104 367 D CA -0.341 53.676 54.000 0.029 0.000 0.840 367 D CB 0.572 41.386 40.800 0.023 0.000 1.100 367 D HN 0.504 nan 8.370 nan 0.000 0.477 368 L N 3.956 125.272 121.223 0.154 0.000 2.448 368 L HA 0.150 4.490 4.340 0.000 0.000 0.278 368 L C 0.922 177.952 176.870 0.266 0.000 1.201 368 L CA -0.004 54.978 54.840 0.238 0.000 1.036 368 L CB -0.711 41.448 42.059 0.167 0.000 1.325 368 L HN 0.526 nan 8.230 nan 0.000 0.441 369 S N -0.444 115.397 115.700 0.234 0.000 2.365 369 S HA 0.012 4.482 4.470 0.000 0.000 0.126 369 S C 0.213 174.863 174.600 0.085 0.000 0.626 369 S CA -0.687 57.597 58.200 0.140 0.000 1.493 369 S CB 0.217 63.482 63.200 0.107 0.000 0.946 369 S HN 0.258 nan 8.310 nan 0.000 0.277 370 K N 2.493 122.953 120.400 0.101 0.000 2.143 370 K HA 0.481 4.801 4.320 0.000 0.000 0.272 370 K C -0.441 176.245 176.600 0.143 0.000 1.001 370 K CA -0.420 55.912 56.287 0.076 0.000 0.915 370 K CB 1.785 34.313 32.500 0.045 0.000 1.047 370 K HN 0.449 nan 8.250 nan 0.000 0.458 371 K N 2.342 122.811 120.400 0.116 0.000 2.350 371 K HA 0.046 4.366 4.320 0.000 0.000 0.279 371 K C -0.241 176.504 176.600 0.242 0.000 1.027 371 K CA -0.382 56.022 56.287 0.195 0.000 0.969 371 K CB 0.268 32.766 32.500 -0.003 0.000 0.954 371 K HN 0.358 nan 8.250 nan 0.000 0.474 372 F N 3.640 123.733 119.950 0.238 0.000 2.537 372 F HA -0.150 4.378 4.527 0.000 0.000 0.402 372 F C 0.170 175.990 175.800 0.034 0.000 1.005 372 F CA 0.840 58.916 58.000 0.127 0.000 1.203 372 F CB 0.330 39.379 39.000 0.082 0.000 0.955 372 F HN 0.612 nan 8.300 nan 0.000 0.547 373 E N 6.922 126.725 120.200 -0.662 0.000 2.222 373 E HA -0.099 4.251 4.350 0.000 0.000 0.312 373 E C 0.503 176.828 176.600 -0.459 0.000 1.263 373 E CA 0.054 56.195 56.400 -0.432 0.000 1.356 373 E CB -0.297 29.212 29.700 -0.319 0.000 1.180 373 E HN 0.762 nan 8.360 nan 0.000 0.494 374 Y N 1.271 121.494 120.300 -0.128 0.000 2.283 374 Y HA -0.307 4.243 4.550 0.000 0.000 0.285 374 Y C 2.093 178.050 175.900 0.095 0.000 1.176 374 Y CA 1.977 60.156 58.100 0.132 0.000 1.229 374 Y CB -0.459 38.129 38.460 0.212 0.000 0.975 374 Y HN 0.546 nan 8.280 nan 0.000 0.537 375 N N -1.074 117.729 118.700 0.171 0.000 2.515 375 N HA -0.078 4.662 4.740 0.000 0.000 0.185 375 N C 0.727 176.330 175.510 0.155 0.000 1.109 375 N CA 1.110 54.242 53.050 0.136 0.000 0.903 375 N CB -0.191 38.346 38.487 0.084 0.000 0.969 375 N HN 0.267 nan 8.380 nan 0.000 0.450 376 T N -3.567 111.071 114.554 0.140 0.000 3.275 376 T HA 0.128 4.478 4.350 0.000 0.000 0.298 376 T C -0.045 174.799 174.700 0.241 0.000 0.988 376 T CA -0.641 61.608 62.100 0.250 0.000 0.936 376 T CB -0.066 68.868 68.868 0.109 0.000 1.159 376 T HN 0.194 nan 8.240 nan 0.000 0.519 377 E N 2.468 122.827 120.200 0.264 0.000 2.452 377 E HA 0.087 4.437 4.350 0.000 0.000 0.261 377 E C -0.265 176.612 176.600 0.461 0.000 0.987 377 E CA -0.084 56.546 56.400 0.384 0.000 0.926 377 E CB 0.487 30.536 29.700 0.582 0.000 0.934 377 E HN 0.163 nan 8.360 nan 0.000 0.452 378 K N 4.644 125.279 120.400 0.390 0.000 2.098 378 K HA 0.369 4.689 4.320 0.000 0.000 0.261 378 K C -2.381 174.354 176.600 0.225 0.000 0.987 378 K CA -2.324 54.157 56.287 0.323 0.000 0.916 378 K CB 0.461 33.179 32.500 0.364 0.000 1.039 378 K HN 0.382 nan 8.250 nan 0.000 0.455 379 P HA 0.005 nan 4.420 nan 0.000 0.269 379 P C -2.375 174.781 177.300 -0.240 0.000 1.205 379 P CA -0.546 62.439 63.100 -0.191 0.000 0.780 379 P CB -0.340 31.320 31.700 -0.067 0.000 0.858 380 P HA 0.073 nan 4.420 nan 0.000 0.268 380 P C -0.492 176.705 177.300 -0.171 0.000 1.205 380 P CA 0.430 63.375 63.100 -0.258 0.000 0.771 380 P CB 0.094 31.655 31.700 -0.230 0.000 0.858 381 I N -0.893 119.567 120.570 -0.183 0.000 2.525 381 I HA 0.479 4.649 4.170 0.000 0.000 0.301 381 I C -0.078 175.972 176.117 -0.113 0.000 0.992 381 I CA -1.075 60.137 61.300 -0.148 0.000 1.162 381 I CB 1.397 39.260 38.000 -0.228 0.000 1.332 381 I HN 0.048 nan 8.210 nan 0.000 0.458 382 N N 5.007 123.666 118.700 -0.067 0.000 2.416 382 N HA 0.142 4.882 4.740 0.000 0.000 0.265 382 N C 1.240 176.714 175.510 -0.060 0.000 1.195 382 N CA -0.016 53.004 53.050 -0.050 0.000 0.943 382 N CB 1.470 39.944 38.487 -0.021 0.000 1.115 382 N HN 0.823 nan 8.380 nan 0.000 0.481 383 I N -0.231 120.292 120.570 -0.079 0.000 2.454 383 I HA -0.209 3.961 4.170 0.000 0.000 0.254 383 I C 1.163 177.259 176.117 -0.034 0.000 1.156 383 I CA 1.288 62.538 61.300 -0.083 0.000 1.433 383 I CB -0.245 37.678 38.000 -0.128 0.000 1.082 383 I HN 0.285 nan 8.210 nan 0.000 0.432 384 D N 0.875 121.264 120.400 -0.019 0.000 2.350 384 D HA -0.192 4.448 4.640 0.000 0.000 0.216 384 D C 1.625 177.929 176.300 0.006 0.000 0.968 384 D CA 0.899 54.899 54.000 0.000 0.000 0.894 384 D CB -0.304 40.498 40.800 0.003 0.000 0.909 384 D HN 0.574 nan 8.370 nan 0.000 0.520 385 E N -0.263 119.938 120.200 0.001 0.000 2.481 385 E HA 0.196 4.546 4.350 0.000 0.000 0.198 385 E C 0.240 176.853 176.600 0.022 0.000 1.027 385 E CA -0.313 56.095 56.400 0.013 0.000 0.900 385 E CB 0.520 30.229 29.700 0.014 0.000 0.993 385 E HN 0.411 nan 8.360 nan 0.000 0.482 386 I N 1.793 122.371 120.570 0.013 0.000 2.588 386 I HA -0.050 4.120 4.170 0.000 0.000 0.283 386 I C 1.438 177.580 176.117 0.041 0.000 1.119 386 I CA 0.409 61.725 61.300 0.027 0.000 1.419 386 I CB 0.937 38.944 38.000 0.011 0.000 1.394 386 I HN -0.020 nan 8.210 nan 0.000 0.562 387 K N 3.370 123.802 120.400 0.054 0.000 2.190 387 K HA 0.087 4.407 4.320 0.000 0.000 0.202 387 K C 0.161 176.792 176.600 0.052 0.000 1.045 387 K CA 0.884 57.200 56.287 0.050 0.000 0.976 387 K CB 0.483 33.013 32.500 0.050 0.000 0.849 387 K HN 0.859 nan 8.250 nan 0.000 0.468 388 T N -1.696 112.896 114.554 0.062 0.000 2.889 388 T HA 0.492 4.842 4.350 0.000 0.000 0.315 388 T C -0.721 174.023 174.700 0.073 0.000 1.291 388 T CA -0.889 61.244 62.100 0.056 0.000 1.028 388 T CB 1.538 70.435 68.868 0.047 0.000 1.235 388 T HN 0.001 nan 8.240 nan 0.000 0.491 389 I N 1.750 122.348 120.570 0.047 0.000 2.448 389 I HA 0.366 4.536 4.170 0.000 0.000 0.281 389 I C -0.206 175.912 176.117 0.003 0.000 1.027 389 I CA -0.664 60.667 61.300 0.052 0.000 1.111 389 I CB 1.726 39.734 38.000 0.013 0.000 1.236 389 I HN 0.671 nan 8.210 nan 0.000 0.452 390 E N 4.939 125.171 120.200 0.054 0.000 2.222 390 E HA 0.824 5.174 4.350 0.000 0.000 0.272 390 E C -0.686 175.879 176.600 -0.058 0.000 0.982 390 E CA -0.872 55.522 56.400 -0.010 0.000 0.842 390 E CB 2.677 32.404 29.700 0.045 0.000 1.144 390 E HN 0.643 nan 8.360 nan 0.000 0.397 391 A N 2.396 125.097 122.820 -0.197 0.000 2.488 391 A HA 0.507 4.827 4.320 0.000 0.000 0.298 391 A C -1.208 176.130 177.584 -0.409 0.000 1.044 391 A CA -0.576 51.279 52.037 -0.303 0.000 0.693 391 A CB 1.729 20.611 19.000 -0.197 0.000 1.272 391 A HN 0.644 nan 8.150 nan 0.000 0.402 392 E N 1.372 121.215 120.200 -0.595 0.000 2.356 392 E HA 0.700 5.050 4.350 0.000 0.000 0.275 392 E C -1.672 174.757 176.600 -0.286 0.000 0.904 392 E CA -0.563 55.592 56.400 -0.409 0.000 0.757 392 E CB 1.754 31.220 29.700 -0.389 0.000 1.232 392 E HN 0.592 nan 8.360 nan 0.000 0.442 393 I N 2.380 122.837 120.570 -0.189 0.000 2.740 393 I HA 0.502 4.672 4.170 0.000 0.000 0.303 393 I C -0.052 175.971 176.117 -0.156 0.000 1.044 393 I CA -0.680 60.522 61.300 -0.162 0.000 1.064 393 I CB 1.920 39.792 38.000 -0.214 0.000 1.249 393 I HN 0.388 nan 8.210 nan 0.000 0.433 394 N N 0.000 118.656 118.700 -0.074 0.000 1.763 394 N HA 0.000 4.740 4.740 0.000 0.000 0.220 394 N CA 0.000 53.109 53.050 0.098 0.000 0.885 394 N CB 0.000 38.595 38.487 0.180 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667