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 3kys_1_A DATA FIRST_RESID 195 DATA SEQUENCE SIGTTKLRLV EFSAFLEQQR DPDSYNKHLF VHIGHXXXXX XXXXLESVDI DATA SEQUENCE RQIYDKFPEK KGGLKELFGK GPQNAFFLVK FWADLNCNIQ DXAGAFYGVT DATA SEQUENCE SQYESSENMT VTCSTKVCSF GKQVVEKVET EYARFENGRF VYRINRSPMC DATA SEQUENCE EYMINFIHKL KHLPEKYMMN SVLENFTILL VVTNRDTQET LLCMACVFEV DATA SEQUENCE SNSEHGAQHH IYRLVKD 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 195 S HA 0.000 nan 4.470 nan 0.000 0.327 195 S C 0.000 174.533 174.600 -0.111 0.000 1.055 195 S CA 0.000 58.206 58.200 0.011 0.000 1.107 195 S CB 0.000 63.211 63.200 0.019 0.000 0.593 196 I N 1.283 121.663 120.570 -0.317 0.000 4.891 196 I HA 0.014 4.204 4.170 0.032 0.000 0.126 196 I C 0.385 176.213 176.117 -0.481 0.000 1.208 196 I CA 1.720 62.639 61.300 -0.634 0.000 2.657 196 I CB -2.550 35.254 38.000 -0.326 0.000 1.997 196 I HN 1.343 nan 8.210 nan 0.000 0.324 197 G N 3.365 111.812 108.800 -0.587 0.000 2.355 197 G HA2 0.362 4.341 3.960 0.032 0.000 0.619 197 G HA3 0.362 4.341 3.960 0.032 0.000 0.619 197 G C -0.343 174.634 174.900 0.127 0.000 1.337 197 G CA 0.034 45.066 45.100 -0.114 0.000 0.993 197 G HN 1.521 nan 8.290 nan 0.000 0.599 198 T N -3.066 111.565 114.554 0.128 0.000 2.893 198 T HA 0.640 5.010 4.350 0.032 0.000 0.281 198 T C 1.603 176.350 174.700 0.078 0.000 1.027 198 T CA 0.891 63.065 62.100 0.124 0.000 0.953 198 T CB 0.976 69.904 68.868 0.101 0.000 1.434 198 T HN 0.823 nan 8.240 nan 0.000 0.597 199 T N -0.027 114.569 114.554 0.069 0.000 2.962 199 T HA 0.046 4.415 4.350 0.032 0.000 0.270 199 T C 1.607 176.343 174.700 0.060 0.000 1.088 199 T CA 0.867 63.003 62.100 0.061 0.000 1.127 199 T CB -0.176 68.725 68.868 0.056 0.000 0.883 199 T HN 0.484 nan 8.240 nan 0.000 0.493 200 K N 0.135 120.564 120.400 0.048 0.000 2.393 200 K HA 0.265 4.605 4.320 0.032 0.000 0.193 200 K C -0.105 176.506 176.600 0.019 0.000 1.026 200 K CA 0.217 56.526 56.287 0.037 0.000 1.064 200 K CB 0.468 32.976 32.500 0.014 0.000 0.833 200 K HN 0.175 nan 8.250 nan 0.000 0.521 201 L N 0.666 121.901 121.223 0.020 0.000 2.787 201 L HA 0.293 4.652 4.340 0.032 0.000 0.260 201 L C -1.934 174.956 176.870 0.034 0.000 0.921 201 L CA -0.264 54.576 54.840 -0.001 0.000 0.984 201 L CB 1.876 43.867 42.059 -0.112 0.000 1.519 201 L HN -0.036 nan 8.230 nan 0.000 0.452 202 R N 3.355 123.912 120.500 0.095 0.000 2.513 202 R HA 0.504 4.863 4.340 0.032 0.000 0.301 202 R C -0.779 175.628 176.300 0.177 0.000 0.968 202 R CA -0.761 55.392 56.100 0.089 0.000 0.872 202 R CB 2.525 32.865 30.300 0.067 0.000 1.177 202 R HN 0.452 nan 8.270 nan 0.000 0.444 203 L N 4.419 125.726 121.223 0.140 0.000 2.456 203 L HA 0.085 4.445 4.340 0.032 0.000 0.277 203 L C 0.267 177.144 176.870 0.012 0.000 1.124 203 L CA 0.529 55.446 54.840 0.128 0.000 0.880 203 L CB 0.976 43.086 42.059 0.086 0.000 1.192 203 L HN 0.607 nan 8.230 nan 0.000 0.463 204 V N 4.009 123.903 119.914 -0.035 0.000 2.795 204 V HA 0.155 4.294 4.120 0.032 0.000 0.243 204 V C 0.456 176.524 176.094 -0.043 0.000 1.069 204 V CA 1.070 63.352 62.300 -0.030 0.000 1.089 204 V CB -0.146 31.661 31.823 -0.027 0.000 0.756 204 V HN 0.940 nan 8.190 nan 0.000 0.471 205 E N -0.878 119.282 120.200 -0.067 0.000 2.352 205 E HA 0.490 4.859 4.350 0.032 0.000 0.280 205 E C -1.526 175.118 176.600 0.073 0.000 0.930 205 E CA -0.665 55.730 56.400 -0.008 0.000 0.765 205 E CB 2.040 31.680 29.700 -0.100 0.000 1.219 205 E HN -0.003 nan 8.360 nan 0.000 0.434 206 F N 2.105 122.092 119.950 0.061 0.000 2.578 206 F HA 0.754 5.302 4.527 0.035 0.000 0.311 206 F C -1.452 174.469 175.800 0.201 0.000 1.094 206 F CA -0.344 57.708 58.000 0.087 0.000 0.923 206 F CB 2.498 41.550 39.000 0.086 0.000 1.230 206 F HN 0.544 nan 8.300 nan 0.000 0.450 207 S N 3.500 118.867 115.700 -0.555 0.000 2.548 207 S HA 0.842 5.332 4.470 0.032 0.000 0.278 207 S C -1.772 172.674 174.600 -0.256 0.000 1.150 207 S CA -0.179 57.952 58.200 -0.116 0.000 0.907 207 S CB 1.165 64.458 63.200 0.155 0.000 1.108 207 S HN 1.220 nan 8.310 nan 0.000 0.459 208 A N 3.406 126.213 122.820 -0.021 0.000 2.371 208 A HA 0.965 5.304 4.320 0.032 0.000 0.311 208 A C -1.011 176.679 177.584 0.178 0.000 1.068 208 A CA -0.648 51.371 52.037 -0.030 0.000 0.744 208 A CB 0.574 19.596 19.000 0.036 0.000 1.239 208 A HN 1.391 nan 8.150 nan 0.000 0.435 209 F N -0.036 119.991 119.950 0.128 0.000 2.711 209 F HA 0.775 5.314 4.527 0.020 0.000 0.313 209 F C -1.710 174.057 175.800 -0.055 0.000 1.141 209 F CA -1.406 56.541 58.000 -0.088 0.000 0.941 209 F CB 1.473 40.407 39.000 -0.109 0.000 1.349 209 F HN 0.507 nan 8.300 nan 0.000 0.464 210 L N 1.947 123.188 121.223 0.030 0.000 2.376 210 L HA 0.516 4.875 4.340 0.032 0.000 0.275 210 L C -1.160 175.705 176.870 -0.008 0.000 0.987 210 L CA -0.369 54.408 54.840 -0.106 0.000 0.828 210 L CB 1.861 43.751 42.059 -0.282 0.000 1.249 210 L HN 0.837 nan 8.230 nan 0.000 0.409 211 E N 4.226 124.477 120.200 0.085 0.000 2.216 211 E HA 0.400 4.769 4.350 0.032 0.000 0.279 211 E C -1.175 175.359 176.600 -0.109 0.000 0.997 211 E CA -0.503 55.866 56.400 -0.052 0.000 0.817 211 E CB 1.799 31.596 29.700 0.162 0.000 1.096 211 E HN 0.497 nan 8.360 nan 0.000 0.393 212 Q N 2.180 121.839 119.800 -0.234 0.000 2.331 212 Q HA 0.266 4.625 4.340 0.032 0.000 0.272 212 Q C -1.123 174.807 176.000 -0.117 0.000 1.062 212 Q CA -0.628 55.096 55.803 -0.130 0.000 0.806 212 Q CB 2.596 31.264 28.738 -0.117 0.000 1.312 212 Q HN 0.358 nan 8.270 nan 0.000 0.431 213 Q N 2.587 122.381 119.800 -0.010 0.000 2.607 213 Q HA 0.154 4.514 4.340 0.032 0.000 0.247 213 Q C 0.728 176.745 176.000 0.028 0.000 1.033 213 Q CA -0.169 55.658 55.803 0.039 0.000 0.769 213 Q CB 0.677 29.475 28.738 0.100 0.000 1.169 213 Q HN 0.594 nan 8.270 nan 0.000 0.508 214 R N 1.987 122.493 120.500 0.010 0.000 2.139 214 R HA -0.151 4.208 4.340 0.032 0.000 0.243 214 R C -0.593 175.718 176.300 0.019 0.000 1.145 214 R CA 2.375 58.481 56.100 0.010 0.000 0.976 214 R CB 0.225 30.525 30.300 -0.000 0.000 0.866 214 R HN 0.781 nan 8.270 nan 0.000 0.449 215 D N -4.207 116.209 120.400 0.027 0.000 2.713 215 D HA 0.175 4.835 4.640 0.032 0.000 0.306 215 D C -2.502 173.818 176.300 0.033 0.000 1.299 215 D CA -1.351 52.665 54.000 0.026 0.000 0.823 215 D CB 0.596 41.407 40.800 0.018 0.000 1.353 215 D HN -0.292 nan 8.370 nan 0.000 0.447 216 P HA 0.096 nan 4.420 nan 0.000 0.234 216 P C -0.136 177.178 177.300 0.024 0.000 1.167 216 P CA 0.790 63.904 63.100 0.024 0.000 0.763 216 P CB 0.177 31.886 31.700 0.014 0.000 0.835 217 D N -2.130 118.285 120.400 0.026 0.000 2.407 217 D HA 0.112 4.771 4.640 0.032 0.000 0.208 217 D C 0.081 176.404 176.300 0.039 0.000 1.083 217 D CA 0.561 54.575 54.000 0.024 0.000 0.844 217 D CB 0.340 41.150 40.800 0.015 0.000 0.967 217 D HN 0.011 nan 8.370 nan 0.000 0.506 218 S N 0.088 115.820 115.700 0.053 0.000 2.502 218 S HA 0.485 4.975 4.470 0.032 0.000 0.304 218 S C -1.172 173.502 174.600 0.123 0.000 1.097 218 S CA -0.663 57.576 58.200 0.065 0.000 1.045 218 S CB 1.944 65.162 63.200 0.030 0.000 1.019 218 S HN 0.176 nan 8.310 nan 0.000 0.481 219 Y N 2.520 122.810 120.300 -0.018 0.000 2.457 219 Y HA 0.559 5.135 4.550 0.042 0.000 0.343 219 Y C -1.025 174.859 175.900 -0.025 0.000 0.994 219 Y CA -0.550 57.538 58.100 -0.021 0.000 1.031 219 Y CB 1.444 39.887 38.460 -0.028 0.000 1.246 219 Y HN 0.747 nan 8.280 nan 0.000 0.449 220 N N 4.895 123.146 118.700 -0.749 0.000 2.310 220 N HA 0.337 5.097 4.740 0.032 0.000 0.292 220 N C -2.029 173.063 175.510 -0.697 0.000 1.049 220 N CA -0.858 51.875 53.050 -0.528 0.000 0.849 220 N CB 1.333 39.658 38.487 -0.269 0.000 1.532 220 N HN 0.547 nan 8.380 nan 0.000 0.479 221 K N 2.496 122.642 120.400 -0.422 0.000 2.463 221 K HA 0.191 4.530 4.320 0.032 0.000 0.255 221 K C -1.815 174.712 176.600 -0.122 0.000 0.942 221 K CA -0.574 55.548 56.287 -0.274 0.000 0.814 221 K CB 1.086 33.463 32.500 -0.205 0.000 1.122 221 K HN 0.626 nan 8.250 nan 0.000 0.425 222 H N 5.999 124.929 119.070 -0.232 0.000 2.489 222 H HA 0.319 4.893 4.556 0.030 0.000 0.343 222 H C -1.089 174.057 175.328 -0.303 0.000 1.086 222 H CA -0.704 55.181 56.048 -0.272 0.000 1.198 222 H CB 1.093 30.644 29.762 -0.351 0.000 1.490 222 H HN 0.481 nan 8.280 nan 0.000 0.504 223 L N 6.106 126.897 121.223 -0.720 0.000 2.264 223 L HA 0.096 4.455 4.340 0.032 0.000 0.289 223 L C 0.443 176.882 176.870 -0.720 0.000 1.044 223 L CA -0.520 54.013 54.840 -0.511 0.000 0.807 223 L CB 0.736 42.660 42.059 -0.224 0.000 1.192 223 L HN 0.654 nan 8.230 nan 0.000 0.425 224 F N 2.668 122.468 119.950 -0.250 0.000 2.149 224 F HA 0.001 4.543 4.527 0.024 0.000 0.294 224 F C 0.950 176.748 175.800 -0.003 0.000 1.095 224 F CA 0.491 58.419 58.000 -0.121 0.000 1.276 224 F CB 0.029 38.995 39.000 -0.057 0.000 1.023 224 F HN 0.312 nan 8.300 nan 0.000 0.480 225 V N -1.816 118.219 119.914 0.201 0.000 3.147 225 V HA 0.737 4.876 4.120 0.032 0.000 0.306 225 V C -1.539 174.668 176.094 0.189 0.000 1.209 225 V CA -0.958 61.409 62.300 0.112 0.000 1.023 225 V CB 1.876 33.581 31.823 -0.197 0.000 1.059 225 V HN 0.420 nan 8.190 nan 0.000 0.435 226 H N 0.763 119.911 119.070 0.131 0.000 3.079 226 H HA 0.843 5.418 4.556 0.032 0.000 0.356 226 H C -1.715 173.717 175.328 0.172 0.000 1.221 226 H CA -0.953 55.155 56.048 0.100 0.000 1.185 226 H CB 1.729 31.290 29.762 -0.335 0.000 1.882 226 H HN 0.826 nan 8.280 nan 0.000 0.543 227 I N 2.032 122.838 120.570 0.394 0.000 2.499 227 I HA 0.565 4.754 4.170 0.032 0.000 0.288 227 I C 0.041 176.396 176.117 0.397 0.000 1.048 227 I CA -0.338 61.101 61.300 0.231 0.000 1.062 227 I CB 2.033 40.073 38.000 0.066 0.000 1.238 227 I HN 1.183 nan 8.210 nan 0.000 0.426 228 G N 5.164 114.184 108.800 0.366 0.000 2.851 228 G HA2 -0.140 3.839 3.960 0.032 0.000 0.272 228 G HA3 -0.140 3.839 3.960 0.032 0.000 0.272 228 G C -0.651 174.326 174.900 0.128 0.000 1.100 228 G CA -0.574 44.651 45.100 0.209 0.000 1.197 228 G HN 0.761 nan 8.290 nan 0.000 0.561 240 E N 1.414 121.668 120.200 0.091 0.000 2.422 240 E HA 0.261 4.630 4.350 0.032 0.000 0.260 240 E C 0.039 176.771 176.600 0.220 0.000 1.108 240 E CA 0.150 56.653 56.400 0.172 0.000 0.943 240 E CB 1.135 31.006 29.700 0.286 0.000 0.961 240 E HN 0.542 nan 8.360 nan 0.000 0.443 241 S N 0.377 116.162 115.700 0.141 0.000 2.621 241 S HA 0.657 5.147 4.470 0.032 0.000 0.302 241 S C -0.649 173.954 174.600 0.005 0.000 1.093 241 S CA -0.874 57.375 58.200 0.081 0.000 1.017 241 S CB 1.658 64.872 63.200 0.023 0.000 1.077 241 S HN 0.203 nan 8.310 nan 0.000 0.517 242 V N 1.767 121.643 119.914 -0.064 0.000 2.760 242 V HA 0.387 4.527 4.120 0.032 0.000 0.309 242 V C -0.841 175.134 176.094 -0.198 0.000 1.077 242 V CA -0.846 61.354 62.300 -0.168 0.000 0.910 242 V CB 1.926 33.587 31.823 -0.269 0.000 1.008 242 V HN 1.048 nan 8.190 nan 0.000 0.424 243 D N 3.128 123.407 120.400 -0.202 0.000 2.363 243 D HA 0.102 4.761 4.640 0.032 0.000 0.263 243 D C 1.093 177.176 176.300 -0.361 0.000 1.258 243 D CA -0.083 53.773 54.000 -0.239 0.000 0.907 243 D CB 1.131 41.826 40.800 -0.176 0.000 1.107 243 D HN 0.414 nan 8.370 nan 0.000 0.495 244 I N 4.246 124.489 120.570 -0.545 0.000 2.248 244 I HA -0.284 3.905 4.170 0.032 0.000 0.248 244 I C 2.331 177.889 176.117 -0.931 0.000 1.107 244 I CA 1.030 61.830 61.300 -0.833 0.000 1.373 244 I CB -0.562 36.642 38.000 -1.326 0.000 1.055 244 I HN 0.319 nan 8.210 nan 0.000 0.418 245 R N 0.798 120.879 120.500 -0.698 0.000 2.170 245 R HA -0.173 4.186 4.340 0.032 0.000 0.242 245 R C 1.916 178.079 176.300 -0.229 0.000 1.145 245 R CA 1.091 56.956 56.100 -0.392 0.000 0.984 245 R CB -0.632 29.590 30.300 -0.131 0.000 0.869 245 R HN 0.546 nan 8.270 nan 0.000 0.455 246 Q N -0.081 119.576 119.800 -0.239 0.000 2.488 246 Q HA -0.034 4.326 4.340 0.032 0.000 0.211 246 Q C 1.130 177.059 176.000 -0.119 0.000 0.967 246 Q CA 0.932 56.645 55.803 -0.149 0.000 0.926 246 Q CB 0.330 28.976 28.738 -0.154 0.000 0.992 246 Q HN 0.329 nan 8.270 nan 0.000 0.506 247 I N -2.436 118.042 120.570 -0.154 0.000 4.774 247 I HA -0.047 4.143 4.170 0.032 0.000 0.330 247 I C 0.900 177.091 176.117 0.123 0.000 1.287 247 I CA 0.018 61.299 61.300 -0.032 0.000 1.311 247 I CB 0.249 38.231 38.000 -0.030 0.000 1.315 247 I HN -0.077 nan 8.210 nan 0.000 0.459 248 Y N 2.093 122.418 120.300 0.042 0.000 2.173 248 Y HA -0.343 4.226 4.550 0.032 0.000 0.282 248 Y C 2.328 178.282 175.900 0.091 0.000 1.192 248 Y CA 1.800 59.939 58.100 0.065 0.000 1.176 248 Y CB -0.957 37.501 38.460 -0.004 0.000 0.969 248 Y HN 0.409 nan 8.280 nan 0.000 0.519 249 D N -0.868 119.650 120.400 0.196 0.000 2.347 249 D HA -0.107 4.552 4.640 0.032 0.000 0.215 249 D C 1.353 177.665 176.300 0.019 0.000 0.976 249 D CA 0.596 54.654 54.000 0.096 0.000 0.884 249 D CB -0.208 40.627 40.800 0.059 0.000 0.915 249 D HN 0.268 nan 8.370 nan 0.000 0.526 250 K N -0.452 119.923 120.400 -0.040 0.000 2.486 250 K HA 0.101 4.440 4.320 0.032 0.000 0.194 250 K C -0.250 175.921 176.600 -0.716 0.000 1.033 250 K CA 0.242 56.313 56.287 -0.361 0.000 1.004 250 K CB 0.269 32.496 32.500 -0.455 0.000 0.798 250 K HN 0.181 nan 8.250 nan 0.000 0.495 251 F N -0.022 119.940 119.950 0.019 0.000 2.599 251 F HA 0.316 4.861 4.527 0.031 0.000 0.311 251 F C -2.310 173.502 175.800 0.019 0.000 1.076 251 F CA -2.984 55.023 58.000 0.012 0.000 0.937 251 F CB 1.154 40.172 39.000 0.031 0.000 1.282 251 F HN -0.263 nan 8.300 nan 0.000 0.460 252 P HA 0.021 nan 4.420 nan 0.000 0.266 252 P C -0.085 177.263 177.300 0.080 0.000 1.186 252 P CA 0.512 63.671 63.100 0.099 0.000 0.767 252 P CB 0.635 32.382 31.700 0.078 0.000 0.820 253 E N 0.828 121.047 120.200 0.031 0.000 2.676 253 E HA 0.088 4.458 4.350 0.032 0.000 0.225 253 E C 0.380 176.963 176.600 -0.029 0.000 0.944 253 E CA 0.079 56.472 56.400 -0.012 0.000 1.156 253 E CB 0.542 30.229 29.700 -0.022 0.000 1.117 253 E HN 0.454 nan 8.360 nan 0.000 0.523 254 K N 1.230 121.623 120.400 -0.011 0.000 2.976 254 K HA 0.216 4.556 4.320 0.032 0.000 0.335 254 K C 0.672 177.263 176.600 -0.015 0.000 0.990 254 K CA -0.492 55.786 56.287 -0.016 0.000 1.231 254 K CB 0.343 32.837 32.500 -0.009 0.000 1.331 254 K HN -0.212 nan 8.250 nan 0.000 0.556 255 K N 0.389 120.783 120.400 -0.011 0.000 2.412 255 K HA -0.009 4.330 4.320 0.032 0.000 0.284 255 K C 0.255 176.854 176.600 -0.002 0.000 1.046 255 K CA 0.934 57.216 56.287 -0.009 0.000 0.999 255 K CB -0.038 32.457 32.500 -0.008 0.000 0.941 255 K HN 0.713 nan 8.250 nan 0.000 0.474 256 G N 2.699 111.500 108.800 0.001 0.000 2.136 256 G HA2 -0.232 3.748 3.960 0.032 0.000 0.242 256 G HA3 -0.232 3.748 3.960 0.032 0.000 0.242 256 G C 0.377 175.291 174.900 0.025 0.000 0.989 256 G CA -0.101 45.007 45.100 0.013 0.000 0.682 256 G HN 0.953 nan 8.290 nan 0.000 0.522 257 G N -1.092 107.719 108.800 0.018 0.000 2.616 257 G HA2 0.545 4.524 3.960 0.032 0.000 0.268 257 G HA3 0.545 4.524 3.960 0.032 0.000 0.268 257 G C 1.219 176.152 174.900 0.055 0.000 1.213 257 G CA 0.096 45.216 45.100 0.032 0.000 0.926 257 G HN 0.921 nan 8.290 nan 0.000 0.523 258 L N -0.045 121.227 121.223 0.083 0.000 2.042 258 L HA -0.080 4.279 4.340 0.032 0.000 0.210 258 L C 2.661 179.614 176.870 0.139 0.000 1.076 258 L CA 2.433 57.357 54.840 0.140 0.000 0.749 258 L CB -0.524 41.609 42.059 0.122 0.000 0.893 258 L HN 0.713 nan 8.230 nan 0.000 0.432 259 K N -0.649 119.711 120.400 -0.067 0.000 2.026 259 K HA -0.255 4.084 4.320 0.032 0.000 0.208 259 K C 2.178 178.717 176.600 -0.101 0.000 1.048 259 K CA 1.817 57.898 56.287 -0.343 0.000 0.929 259 K CB -0.211 31.825 32.500 -0.775 0.000 0.713 259 K HN 0.563 nan 8.250 nan 0.000 0.439 260 E N 0.185 120.347 120.200 -0.064 0.000 2.031 260 E HA -0.220 4.149 4.350 0.032 0.000 0.193 260 E C 2.015 178.626 176.600 0.018 0.000 0.994 260 E CA 1.065 57.449 56.400 -0.026 0.000 0.800 260 E CB 0.019 29.709 29.700 -0.016 0.000 0.752 260 E HN 0.121 nan 8.360 nan 0.000 0.447 261 L N 0.435 121.708 121.223 0.084 0.000 1.971 261 L HA -0.201 4.158 4.340 0.032 0.000 0.215 261 L C 2.360 179.285 176.870 0.092 0.000 1.072 261 L CA 1.812 56.764 54.840 0.187 0.000 0.758 261 L CB -1.321 40.951 42.059 0.355 0.000 0.889 261 L HN 0.281 nan 8.230 nan 0.000 0.433 262 F N 0.089 119.860 119.950 -0.298 0.000 2.161 262 F HA -0.163 4.383 4.527 0.032 0.000 0.300 262 F C 2.211 177.778 175.800 -0.389 0.000 1.089 262 F CA 1.574 59.069 58.000 -0.841 0.000 1.282 262 F CB -0.470 38.120 39.000 -0.683 0.000 1.010 262 F HN 0.127 nan 8.300 nan 0.000 0.485 263 G N 0.165 108.877 108.800 -0.147 0.000 2.422 263 G HA2 -0.254 3.725 3.960 0.032 0.000 0.218 263 G HA3 -0.254 3.725 3.960 0.032 0.000 0.218 263 G C 1.680 176.467 174.900 -0.189 0.000 1.146 263 G CA 0.896 45.902 45.100 -0.157 0.000 0.769 263 G HN 0.355 nan 8.290 nan 0.000 0.547 264 K N 0.638 120.962 120.400 -0.126 0.000 2.025 264 K HA 0.139 4.478 4.320 0.032 0.000 0.211 264 K C 1.713 178.264 176.600 -0.082 0.000 1.029 264 K CA 0.585 56.825 56.287 -0.079 0.000 0.948 264 K CB -0.782 31.706 32.500 -0.020 0.000 0.768 264 K HN 0.185 nan 8.250 nan 0.000 0.446 265 G N 1.872 110.676 108.800 0.008 0.000 2.750 265 G HA2 0.090 4.069 3.960 0.032 0.000 0.250 265 G HA3 0.090 4.069 3.960 0.032 0.000 0.250 265 G C -2.401 172.523 174.900 0.039 0.000 1.230 265 G CA -0.835 44.319 45.100 0.090 0.000 0.883 265 G HN 0.261 nan 8.290 nan 0.000 0.573 266 P HA 0.058 nan 4.420 nan 0.000 0.261 266 P C 0.578 177.928 177.300 0.083 0.000 1.183 266 P CA 0.292 63.412 63.100 0.033 0.000 0.761 266 P CB 0.614 32.346 31.700 0.052 0.000 0.785 267 Q N 2.502 122.222 119.800 -0.133 0.000 2.297 267 Q HA -0.128 4.232 4.340 0.032 0.000 0.204 267 Q C 1.377 177.421 176.000 0.074 0.000 0.962 267 Q CA 0.951 56.606 55.803 -0.245 0.000 0.879 267 Q CB -0.197 28.276 28.738 -0.440 0.000 0.947 267 Q HN 0.566 nan 8.270 nan 0.000 0.462 268 N N -0.194 118.528 118.700 0.036 0.000 2.398 268 N HA 0.010 4.770 4.740 0.032 0.000 0.188 268 N C 0.819 176.330 175.510 0.002 0.000 1.122 268 N CA 0.664 53.706 53.050 -0.013 0.000 0.866 268 N CB 0.298 38.791 38.487 0.011 0.000 0.970 268 N HN 0.075 nan 8.380 nan 0.000 0.462 269 A N -0.325 122.570 122.820 0.125 0.000 2.275 269 A HA 0.313 4.653 4.320 0.032 0.000 0.212 269 A C -0.134 177.463 177.584 0.022 0.000 1.201 269 A CA -0.413 51.709 52.037 0.141 0.000 0.843 269 A CB -0.222 18.786 19.000 0.014 0.000 0.873 269 A HN 0.183 nan 8.150 nan 0.000 0.492 270 F N -0.707 119.140 119.950 -0.172 0.000 2.436 270 F HA 0.655 5.202 4.527 0.033 0.000 0.340 270 F C -0.434 175.064 175.800 -0.504 0.000 1.113 270 F CA -0.595 57.341 58.000 -0.107 0.000 1.022 270 F CB 1.363 40.432 39.000 0.115 0.000 1.128 270 F HN 0.048 nan 8.300 nan 0.000 0.466 271 F N 3.269 123.281 119.950 0.103 0.000 2.601 271 F HA 0.504 5.050 4.527 0.033 0.000 0.309 271 F C -0.911 174.884 175.800 -0.010 0.000 1.089 271 F CA -0.884 57.140 58.000 0.039 0.000 0.940 271 F CB 1.867 40.863 39.000 -0.008 0.000 1.273 271 F HN 0.188 nan 8.300 nan 0.000 0.450 272 L N 3.680 125.009 121.223 0.177 0.000 2.313 272 L HA 0.779 5.138 4.340 0.032 0.000 0.283 272 L C -1.498 175.443 176.870 0.119 0.000 1.013 272 L CA -0.808 54.088 54.840 0.093 0.000 0.816 272 L CB 1.575 43.666 42.059 0.053 0.000 1.236 272 L HN 0.433 nan 8.230 nan 0.000 0.419 273 V N 4.294 124.172 119.914 -0.060 0.000 2.448 273 V HA 0.359 4.499 4.120 0.032 0.000 0.295 273 V C -0.333 175.538 176.094 -0.373 0.000 1.025 273 V CA -0.806 61.335 62.300 -0.265 0.000 0.859 273 V CB 1.818 33.286 31.823 -0.590 0.000 0.988 273 V HN 0.597 nan 8.190 nan 0.000 0.431 274 K N 4.758 125.005 120.400 -0.255 0.000 2.263 274 K HA 0.526 4.866 4.320 0.032 0.000 0.272 274 K C -1.342 174.974 176.600 -0.473 0.000 1.033 274 K CA -0.146 55.933 56.287 -0.347 0.000 0.884 274 K CB 0.333 32.734 32.500 -0.165 0.000 1.107 274 K HN 0.315 nan 8.250 nan 0.000 0.460 275 F N 3.245 122.974 119.950 -0.368 0.000 2.404 275 F HA 0.403 4.952 4.527 0.037 0.000 0.339 275 F C 0.037 175.745 175.800 -0.153 0.000 1.105 275 F CA -0.304 57.629 58.000 -0.113 0.000 1.087 275 F CB 0.993 39.975 39.000 -0.030 0.000 1.143 275 F HN 0.366 nan 8.300 nan 0.000 0.491 276 W N 3.873 125.412 121.300 0.397 0.000 2.298 276 W HA 0.573 5.251 4.660 0.030 0.000 0.327 276 W C -0.217 176.489 176.519 0.311 0.000 0.988 276 W CA -1.183 56.347 57.345 0.308 0.000 1.448 276 W CB 1.082 30.670 29.460 0.214 0.000 1.243 276 W HN 0.533 nan 8.180 nan 0.000 0.388 277 A N 2.589 125.682 122.820 0.455 0.000 2.462 277 A HA 0.038 4.377 4.320 0.032 0.000 0.243 277 A C 0.082 177.863 177.584 0.328 0.000 1.076 277 A CA 0.129 52.381 52.037 0.359 0.000 0.773 277 A CB 0.333 19.491 19.000 0.263 0.000 1.010 277 A HN 0.463 nan 8.150 nan 0.000 0.493 278 D N 2.013 122.606 120.400 0.322 0.000 2.380 278 D HA 0.358 5.017 4.640 0.032 0.000 0.230 278 D C -0.137 176.426 176.300 0.439 0.000 1.154 278 D CA -0.221 53.971 54.000 0.319 0.000 0.859 278 D CB 0.869 41.828 40.800 0.264 0.000 1.045 278 D HN 0.221 nan 8.370 nan 0.000 0.495 279 L N 3.826 125.243 121.223 0.323 0.000 2.728 279 L HA 0.150 4.509 4.340 0.032 0.000 0.238 279 L C 1.163 178.108 176.870 0.126 0.000 1.143 279 L CA -0.070 54.946 54.840 0.294 0.000 0.937 279 L CB -0.479 41.664 42.059 0.140 0.000 1.225 279 L HN 0.477 nan 8.230 nan 0.000 0.507 280 N N 1.710 120.458 118.700 0.080 0.000 2.498 280 N HA 0.065 4.824 4.740 0.032 0.000 0.277 280 N C -0.949 174.355 175.510 -0.344 0.000 1.208 280 N CA 0.073 53.084 53.050 -0.066 0.000 1.029 280 N CB 0.029 38.512 38.487 -0.007 0.000 1.403 280 N HN 0.335 nan 8.380 nan 0.000 0.500 281 C N 2.527 121.640 119.300 -0.311 0.000 2.891 281 C HA 0.444 4.923 4.460 0.032 0.000 0.342 281 C C -0.635 174.248 174.990 -0.179 0.000 1.126 281 C CA -1.438 57.331 59.018 -0.416 0.000 1.322 281 C CB 0.769 28.114 27.740 -0.658 0.000 1.763 281 C HN 0.675 nan 8.230 nan 0.000 0.491 282 N N 3.716 122.329 118.700 -0.146 0.000 2.414 282 N HA 0.307 5.066 4.740 0.032 0.000 0.256 282 N C -0.065 175.417 175.510 -0.047 0.000 1.029 282 N CA -0.535 52.470 53.050 -0.076 0.000 0.948 282 N CB 1.147 39.597 38.487 -0.063 0.000 1.102 282 N HN 0.893 nan 8.380 nan 0.000 0.496 283 I N -0.391 120.179 120.570 -0.001 0.000 2.278 283 I HA 0.190 4.379 4.170 0.032 0.000 0.296 283 I C 0.035 176.174 176.117 0.037 0.000 1.121 283 I CA -0.563 60.767 61.300 0.051 0.000 1.267 283 I CB -0.383 37.699 38.000 0.136 0.000 1.447 283 I HN 0.418 nan 8.210 nan 0.000 0.509 284 Q N 5.476 125.285 119.800 0.015 0.000 2.293 284 Q HA 0.183 4.542 4.340 0.032 0.000 0.263 284 Q C -0.251 175.768 176.000 0.030 0.000 1.002 284 Q CA 0.119 55.929 55.803 0.012 0.000 0.910 284 Q CB 0.678 29.413 28.738 -0.005 0.000 1.185 284 Q HN 0.563 nan 8.270 nan 0.000 0.401 288 G N 0.311 109.141 108.800 0.050 0.000 2.338 288 G HA2 0.694 4.673 3.960 0.032 0.000 0.295 288 G HA3 0.694 4.673 3.960 0.032 0.000 0.295 288 G C 0.024 174.971 174.900 0.079 0.000 1.132 288 G CA 0.573 45.718 45.100 0.074 0.000 0.922 288 G HN 1.862 nan 8.290 nan 0.000 0.427 289 A N 2.487 125.371 122.820 0.107 0.000 2.342 289 A HA 0.762 5.101 4.320 0.032 0.000 0.323 289 A C -1.464 176.226 177.584 0.176 0.000 1.125 289 A CA -0.689 51.391 52.037 0.071 0.000 0.785 289 A CB 1.327 20.351 19.000 0.039 0.000 1.221 289 A HN 0.864 nan 8.150 nan 0.000 0.463 290 F N 2.878 122.799 119.950 -0.050 0.000 2.496 290 F HA 0.609 5.144 4.527 0.013 0.000 0.341 290 F C -1.592 174.179 175.800 -0.049 0.000 1.134 290 F CA -0.922 57.105 58.000 0.045 0.000 0.968 290 F CB 0.966 40.046 39.000 0.133 0.000 1.205 290 F HN 0.533 nan 8.300 nan 0.000 0.436 291 Y N 4.594 124.580 120.300 -0.524 0.000 2.365 291 Y HA 0.611 5.184 4.550 0.038 0.000 0.340 291 Y C 0.748 175.982 175.900 -1.110 0.000 1.016 291 Y CA -0.258 57.501 58.100 -0.568 0.000 1.196 291 Y CB 1.214 39.481 38.460 -0.321 0.000 1.167 291 Y HN 0.744 nan 8.280 nan 0.000 0.509 292 G N 1.214 109.339 108.800 -1.125 0.000 2.725 292 G HA2 0.678 4.658 3.960 0.032 0.000 0.288 292 G HA3 0.678 4.658 3.960 0.032 0.000 0.288 292 G C -2.023 172.244 174.900 -1.055 0.000 1.399 292 G CA -0.873 43.557 45.100 -1.117 0.000 0.859 292 G HN 0.360 nan 8.290 nan 0.000 0.479 293 V N 0.131 119.749 119.914 -0.493 0.000 2.623 293 V HA 0.666 4.805 4.120 0.032 0.000 0.304 293 V C -0.360 175.680 176.094 -0.090 0.000 1.054 293 V CA -0.575 61.530 62.300 -0.324 0.000 0.882 293 V CB 1.902 33.583 31.823 -0.237 0.000 1.002 293 V HN 0.825 nan 8.190 nan 0.000 0.424 294 T N 3.522 118.052 114.554 -0.039 0.000 2.841 294 T HA 0.781 5.151 4.350 0.032 0.000 0.283 294 T C -0.418 174.197 174.700 -0.141 0.000 1.000 294 T CA -0.558 61.561 62.100 0.031 0.000 0.977 294 T CB 1.691 70.670 68.868 0.186 0.000 0.979 294 T HN 0.922 nan 8.240 nan 0.000 0.446 295 S N 2.399 118.044 115.700 -0.092 0.000 2.550 295 S HA 0.705 5.195 4.470 0.032 0.000 0.270 295 S C -1.592 172.873 174.600 -0.226 0.000 1.145 295 S CA -1.034 57.069 58.200 -0.162 0.000 0.852 295 S CB 2.280 65.426 63.200 -0.089 0.000 1.119 295 S HN 0.741 nan 8.310 nan 0.000 0.465 296 Q N 0.725 120.286 119.800 -0.399 0.000 2.289 296 Q HA 0.620 4.980 4.340 0.032 0.000 0.270 296 Q C -2.191 173.517 176.000 -0.487 0.000 1.038 296 Q CA -0.646 54.972 55.803 -0.308 0.000 0.812 296 Q CB 1.556 30.225 28.738 -0.115 0.000 1.300 296 Q HN 0.812 nan 8.270 nan 0.000 0.427 297 Y N 0.581 120.967 120.300 0.143 0.000 2.598 297 Y HA 0.548 5.118 4.550 0.033 0.000 0.340 297 Y C -0.227 175.805 175.900 0.219 0.000 1.038 297 Y CA -0.813 57.361 58.100 0.123 0.000 1.100 297 Y CB 2.026 40.513 38.460 0.045 0.000 1.281 297 Y HN 0.622 nan 8.280 nan 0.000 0.488 298 E N -0.138 120.263 120.200 0.334 0.000 2.413 298 E HA 0.757 5.126 4.350 0.032 0.000 0.277 298 E C -1.522 175.242 176.600 0.273 0.000 0.958 298 E CA -1.115 55.482 56.400 0.328 0.000 0.779 298 E CB 2.535 32.335 29.700 0.165 0.000 1.278 298 E HN 0.446 nan 8.360 nan 0.000 0.456 299 S N -0.237 115.665 115.700 0.336 0.000 2.625 299 S HA 0.316 4.806 4.470 0.032 0.000 0.271 299 S C -0.255 174.545 174.600 0.334 0.000 1.161 299 S CA -0.026 58.343 58.200 0.281 0.000 0.820 299 S CB 1.442 64.798 63.200 0.260 0.000 1.137 299 S HN 0.667 nan 8.310 nan 0.000 0.470 300 S N 0.669 116.533 115.700 0.272 0.000 2.575 300 S HA 0.342 4.831 4.470 0.032 0.000 0.215 300 S C 0.122 174.989 174.600 0.444 0.000 0.966 300 S CA -0.234 58.154 58.200 0.313 0.000 0.911 300 S CB -0.206 63.104 63.200 0.182 0.000 0.780 300 S HN 0.598 nan 8.310 nan 0.000 0.514 301 E N 1.939 122.338 120.200 0.331 0.000 2.244 301 E HA 0.316 4.685 4.350 0.032 0.000 0.266 301 E C -1.333 175.051 176.600 -0.361 0.000 0.914 301 E CA -0.505 55.940 56.400 0.075 0.000 0.794 301 E CB 1.470 31.193 29.700 0.038 0.000 1.210 301 E HN 0.354 nan 8.360 nan 0.000 0.414 302 N N 2.085 120.357 118.700 -0.713 0.000 2.485 302 N HA 0.348 5.108 4.740 0.032 0.000 0.243 302 N C -0.971 174.416 175.510 -0.205 0.000 0.987 302 N CA -0.070 52.483 53.050 -0.828 0.000 0.940 302 N CB 0.464 38.357 38.487 -0.990 0.000 1.122 302 N HN 0.239 nan 8.380 nan 0.000 0.509 303 M N 0.867 120.491 119.600 0.040 0.000 2.658 303 M HA 0.313 4.812 4.480 0.032 0.000 0.295 303 M C -0.586 175.826 176.300 0.187 0.000 1.248 303 M CA -0.843 54.501 55.300 0.073 0.000 0.843 303 M CB 2.241 34.834 32.600 -0.011 0.000 1.749 303 M HN 0.170 nan 8.290 nan 0.000 0.464 304 T N 1.766 116.385 114.554 0.107 0.000 2.727 304 T HA 0.423 4.793 4.350 0.032 0.000 0.298 304 T C -0.559 174.099 174.700 -0.070 0.000 0.942 304 T CA -0.378 61.752 62.100 0.050 0.000 0.997 304 T CB 0.221 69.135 68.868 0.077 0.000 0.917 304 T HN 0.339 nan 8.240 nan 0.000 0.487 305 V N 4.598 124.442 119.914 -0.116 0.000 2.394 305 V HA 0.374 4.513 4.120 0.032 0.000 0.282 305 V C 0.420 176.411 176.094 -0.172 0.000 1.031 305 V CA -0.487 61.691 62.300 -0.204 0.000 0.881 305 V CB 1.821 33.415 31.823 -0.382 0.000 0.982 305 V HN 0.892 nan 8.190 nan 0.000 0.451 306 T N 4.666 119.125 114.554 -0.159 0.000 2.771 306 T HA 0.312 4.682 4.350 0.032 0.000 0.281 306 T C -0.355 174.274 174.700 -0.118 0.000 0.982 306 T CA -0.246 61.784 62.100 -0.117 0.000 0.978 306 T CB 0.532 69.347 68.868 -0.089 0.000 0.930 306 T HN 0.699 nan 8.240 nan 0.000 0.447 307 C N 3.378 122.636 119.300 -0.071 0.000 2.239 307 C HA 0.640 5.120 4.460 0.032 0.000 0.323 307 C C 0.963 175.948 174.990 -0.007 0.000 1.205 307 C CA -0.993 57.997 59.018 -0.046 0.000 1.584 307 C CB -0.464 27.299 27.740 0.038 0.000 2.201 307 C HN 0.851 nan 8.230 nan 0.000 0.475 308 S N 2.541 118.228 115.700 -0.023 0.000 2.457 308 S HA 0.563 5.053 4.470 0.032 0.000 0.289 308 S C -0.053 174.557 174.600 0.017 0.000 1.163 308 S CA -0.054 58.143 58.200 -0.004 0.000 1.078 308 S CB 0.384 63.572 63.200 -0.018 0.000 0.987 308 S HN 0.773 nan 8.310 nan 0.000 0.482 309 T N 6.163 120.738 114.554 0.035 0.000 2.893 309 T HA 0.346 4.716 4.350 0.032 0.000 0.324 309 T C -0.768 173.948 174.700 0.027 0.000 1.082 309 T CA -0.652 61.480 62.100 0.053 0.000 0.983 309 T CB 0.604 69.528 68.868 0.094 0.000 1.005 309 T HN 0.542 nan 8.240 nan 0.000 0.475 310 K N 2.103 122.515 120.400 0.020 0.000 2.234 310 K HA 0.527 4.866 4.320 0.032 0.000 0.277 310 K C -0.270 176.316 176.600 -0.023 0.000 1.038 310 K CA -0.746 55.539 56.287 -0.003 0.000 0.888 310 K CB 1.906 34.413 32.500 0.012 0.000 1.091 310 K HN 0.379 nan 8.250 nan 0.000 0.467 311 V N 4.217 124.081 119.914 -0.083 0.000 2.383 311 V HA 0.287 4.426 4.120 0.032 0.000 0.275 311 V C -0.827 175.128 176.094 -0.233 0.000 1.036 311 V CA -0.349 61.851 62.300 -0.166 0.000 0.889 311 V CB 0.289 32.048 31.823 -0.106 0.000 0.985 311 V HN 0.846 nan 8.190 nan 0.000 0.459 312 C N 5.960 125.075 119.300 -0.308 0.000 2.379 312 C HA 0.776 5.255 4.460 0.032 0.000 0.323 312 C C 0.354 175.164 174.990 -0.301 0.000 1.262 312 C CA -0.491 58.377 59.018 -0.250 0.000 1.581 312 C CB 0.777 28.405 27.740 -0.187 0.000 2.221 312 C HN 1.017 nan 8.230 nan 0.000 0.497 313 S N 1.527 117.130 115.700 -0.162 0.000 2.454 313 S HA 0.724 5.214 4.470 0.032 0.000 0.306 313 S C -0.363 174.214 174.600 -0.039 0.000 1.100 313 S CA -0.322 57.783 58.200 -0.158 0.000 1.087 313 S CB 0.119 63.310 63.200 -0.015 0.000 1.019 313 S HN 0.858 nan 8.310 nan 0.000 0.480 314 F N 1.656 121.570 119.950 -0.060 0.000 3.074 314 F HA -0.144 4.402 4.527 0.033 0.000 0.287 314 F C 1.601 177.348 175.800 -0.088 0.000 0.932 314 F CA 1.070 59.034 58.000 -0.060 0.000 0.995 314 F CB -1.843 37.142 39.000 -0.026 0.000 0.966 314 F HN 1.408 nan 8.300 nan 0.000 0.721 315 G N -0.570 108.193 108.800 -0.062 0.000 2.168 315 G HA2 -0.349 3.631 3.960 0.032 0.000 0.263 315 G HA3 -0.349 3.631 3.960 0.032 0.000 0.263 315 G C 0.358 175.249 174.900 -0.015 0.000 0.977 315 G CA 0.564 45.612 45.100 -0.086 0.000 0.659 315 G HN 0.536 nan 8.290 nan 0.000 0.533 316 K N -0.057 120.345 120.400 0.003 0.000 2.259 316 K HA 0.448 4.787 4.320 0.032 0.000 0.249 316 K C 0.055 176.639 176.600 -0.028 0.000 0.942 316 K CA -0.762 55.530 56.287 0.009 0.000 0.816 316 K CB 1.792 34.310 32.500 0.031 0.000 1.155 316 K HN 0.220 nan 8.250 nan 0.000 0.428 317 Q N 2.363 122.146 119.800 -0.028 0.000 2.293 317 Q HA 0.075 4.435 4.340 0.032 0.000 0.263 317 Q C 0.002 175.943 176.000 -0.097 0.000 1.002 317 Q CA -0.152 55.614 55.803 -0.061 0.000 0.910 317 Q CB 0.836 29.553 28.738 -0.035 0.000 1.185 317 Q HN 0.499 nan 8.270 nan 0.000 0.401 318 V N 4.145 123.950 119.914 -0.182 0.000 2.581 318 V HA 0.087 4.226 4.120 0.032 0.000 0.240 318 V C 0.259 176.199 176.094 -0.256 0.000 1.054 318 V CA 0.416 62.561 62.300 -0.259 0.000 1.076 318 V CB 0.952 32.465 31.823 -0.515 0.000 0.748 318 V HN 0.588 nan 8.190 nan 0.000 0.474 319 V N 0.262 120.017 119.914 -0.266 0.000 2.789 319 V HA 0.522 4.661 4.120 0.032 0.000 0.311 319 V C -0.843 175.190 176.094 -0.103 0.000 1.073 319 V CA -0.709 61.485 62.300 -0.177 0.000 0.921 319 V CB 2.377 34.079 31.823 -0.201 0.000 1.009 319 V HN 0.425 nan 8.190 nan 0.000 0.426 320 E N 2.890 123.056 120.200 -0.058 0.000 2.241 320 E HA 0.460 4.829 4.350 0.032 0.000 0.263 320 E C -1.158 175.435 176.600 -0.011 0.000 0.882 320 E CA -0.751 55.632 56.400 -0.029 0.000 0.769 320 E CB 1.845 31.532 29.700 -0.022 0.000 1.185 320 E HN 0.678 nan 8.360 nan 0.000 0.415 321 K N 4.396 124.798 120.400 0.003 0.000 2.339 321 K HA 0.352 4.691 4.320 0.032 0.000 0.264 321 K C -1.580 175.033 176.600 0.023 0.000 0.986 321 K CA -0.661 55.636 56.287 0.017 0.000 0.866 321 K CB 1.686 34.203 32.500 0.028 0.000 1.103 321 K HN 0.293 nan 8.250 nan 0.000 0.441 322 V N 4.651 124.575 119.914 0.018 0.000 2.409 322 V HA 0.440 4.580 4.120 0.032 0.000 0.291 322 V C -1.542 174.561 176.094 0.016 0.000 1.020 322 V CA -0.291 62.017 62.300 0.012 0.000 0.848 322 V CB 1.427 33.251 31.823 0.000 0.000 0.990 322 V HN 0.897 nan 8.190 nan 0.000 0.430 323 E N 4.161 124.371 120.200 0.018 0.000 2.218 323 E HA 0.445 4.814 4.350 0.032 0.000 0.263 323 E C -0.638 175.955 176.600 -0.011 0.000 0.879 323 E CA -0.569 55.843 56.400 0.021 0.000 0.762 323 E CB 2.115 31.846 29.700 0.052 0.000 1.166 323 E HN 0.752 nan 8.360 nan 0.000 0.415 324 T N 1.526 116.054 114.554 -0.044 0.000 2.907 324 T HA 0.476 4.845 4.350 0.032 0.000 0.284 324 T C -0.524 174.070 174.700 -0.177 0.000 1.004 324 T CA -0.420 61.604 62.100 -0.127 0.000 1.063 324 T CB 1.351 70.122 68.868 -0.161 0.000 0.992 324 T HN 0.489 nan 8.240 nan 0.000 0.483 325 E N 1.941 121.991 120.200 -0.249 0.000 2.366 325 E HA 0.504 4.873 4.350 0.032 0.000 0.278 325 E C -1.983 174.490 176.600 -0.211 0.000 0.923 325 E CA -0.677 55.630 56.400 -0.156 0.000 0.761 325 E CB 1.320 31.076 29.700 0.094 0.000 1.231 325 E HN 0.715 nan 8.360 nan 0.000 0.443 326 Y N 0.867 121.271 120.300 0.173 0.000 2.496 326 Y HA 0.728 5.297 4.550 0.032 0.000 0.331 326 Y C 0.504 176.397 175.900 -0.013 0.000 1.140 326 Y CA -0.946 57.234 58.100 0.134 0.000 1.166 326 Y CB 1.910 40.413 38.460 0.070 0.000 1.249 326 Y HN 0.604 nan 8.280 nan 0.000 0.479 327 A N 2.527 125.329 122.820 -0.032 0.000 2.371 327 A HA 0.522 4.861 4.320 0.032 0.000 0.257 327 A C -0.230 177.307 177.584 -0.078 0.000 1.089 327 A CA -0.486 51.239 52.037 -0.520 0.000 0.794 327 A CB 0.312 18.993 19.000 -0.532 0.000 1.029 327 A HN 0.828 nan 8.150 nan 0.000 0.488 328 R N 1.892 122.344 120.500 -0.080 0.000 2.494 328 R HA 0.452 4.811 4.340 0.032 0.000 0.305 328 R C -1.673 174.682 176.300 0.092 0.000 0.959 328 R CA -0.545 55.590 56.100 0.059 0.000 0.864 328 R CB 0.844 31.156 30.300 0.020 0.000 1.159 328 R HN 0.644 nan 8.270 nan 0.000 0.446 329 F N 3.687 123.638 119.950 0.003 0.000 2.444 329 F HA 0.214 4.760 4.527 0.032 0.000 0.360 329 F C -0.535 175.183 175.800 -0.137 0.000 1.106 329 F CA 0.327 58.231 58.000 -0.159 0.000 1.170 329 F CB 0.749 39.626 39.000 -0.204 0.000 1.113 329 F HN 0.494 nan 8.300 nan 0.000 0.521 330 E N 5.411 125.321 120.200 -0.483 0.000 2.283 330 E HA 0.190 4.560 4.350 0.032 0.000 0.258 330 E C -1.045 175.306 176.600 -0.416 0.000 0.893 330 E CA -0.927 55.303 56.400 -0.282 0.000 0.798 330 E CB 0.940 30.543 29.700 -0.162 0.000 1.242 330 E HN 0.589 nan 8.360 nan 0.000 0.414 331 N N 2.690 121.232 118.700 -0.263 0.000 2.641 331 N HA -0.255 4.504 4.740 0.032 0.000 0.267 331 N C 0.715 176.031 175.510 -0.324 0.000 1.087 331 N CA 1.274 54.207 53.050 -0.195 0.000 0.731 331 N CB -1.410 36.998 38.487 -0.132 0.000 0.886 331 N HN 1.059 nan 8.380 nan 0.000 0.547 332 G N -0.314 108.239 108.800 -0.412 0.000 2.990 332 G HA2 -0.428 3.551 3.960 0.032 0.000 0.225 332 G HA3 -0.428 3.551 3.960 0.032 0.000 0.225 332 G C 0.127 174.590 174.900 -0.729 0.000 1.304 332 G CA 0.813 45.715 45.100 -0.330 0.000 0.816 332 G HN 0.892 nan 8.290 nan 0.000 0.528 333 R N 1.184 121.274 120.500 -0.683 0.000 2.536 333 R HA 0.688 5.048 4.340 0.032 0.000 0.279 333 R C -0.572 175.300 176.300 -0.713 0.000 1.001 333 R CA -1.027 54.763 56.100 -0.516 0.000 1.027 333 R CB 0.431 30.627 30.300 -0.173 0.000 1.096 333 R HN 0.263 nan 8.270 nan 0.000 0.502 334 F N 0.423 120.241 119.950 -0.220 0.000 2.389 334 F HA 0.364 4.910 4.527 0.032 0.000 0.337 334 F C 0.360 176.080 175.800 -0.133 0.000 1.112 334 F CA -0.421 57.476 58.000 -0.173 0.000 1.192 334 F CB 1.392 40.382 39.000 -0.018 0.000 1.185 334 F HN 0.078 nan 8.300 nan 0.000 0.552 335 V N 2.962 122.820 119.914 -0.093 0.000 2.577 335 V HA 0.321 4.461 4.120 0.032 0.000 0.303 335 V C -1.315 174.673 176.094 -0.176 0.000 1.042 335 V CA -1.063 61.214 62.300 -0.040 0.000 0.872 335 V CB 1.449 33.250 31.823 -0.037 0.000 0.998 335 V HN 0.477 nan 8.190 nan 0.000 0.423 336 Y N 3.611 124.002 120.300 0.152 0.000 2.345 336 Y HA 0.669 5.238 4.550 0.031 0.000 0.331 336 Y C 0.254 176.238 175.900 0.140 0.000 0.959 336 Y CA -0.714 57.486 58.100 0.167 0.000 1.204 336 Y CB 1.368 39.955 38.460 0.212 0.000 1.135 336 Y HN 0.561 nan 8.280 nan 0.000 0.477 337 R N 4.125 124.743 120.500 0.196 0.000 2.360 337 R HA 0.548 4.907 4.340 0.032 0.000 0.318 337 R C -1.417 174.959 176.300 0.126 0.000 0.950 337 R CA -0.569 55.602 56.100 0.117 0.000 0.837 337 R CB 0.640 30.975 30.300 0.059 0.000 1.165 337 R HN 0.577 nan 8.270 nan 0.000 0.458 338 I N 4.176 124.819 120.570 0.122 0.000 2.322 338 I HA 0.174 4.363 4.170 0.032 0.000 0.292 338 I C 0.028 176.203 176.117 0.096 0.000 1.060 338 I CA -0.302 61.070 61.300 0.120 0.000 1.309 338 I CB 0.523 38.608 38.000 0.141 0.000 1.415 338 I HN 0.608 nan 8.210 nan 0.000 0.492 339 N N 6.941 125.703 118.700 0.104 0.000 2.438 339 N HA 0.191 4.951 4.740 0.032 0.000 0.282 339 N C -0.053 175.556 175.510 0.165 0.000 1.037 339 N CA -0.511 52.605 53.050 0.111 0.000 0.942 339 N CB 1.262 39.798 38.487 0.082 0.000 1.136 339 N HN 0.423 nan 8.380 nan 0.000 0.481 340 R N 0.605 121.254 120.500 0.248 0.000 2.916 340 R HA -0.181 4.178 4.340 0.032 0.000 0.232 340 R C -0.163 176.372 176.300 0.392 0.000 0.833 340 R CA 0.246 56.606 56.100 0.434 0.000 0.566 340 R CB -1.783 28.744 30.300 0.379 0.000 1.058 340 R HN 0.372 nan 8.270 nan 0.000 0.498 341 S N 1.233 117.074 115.700 0.235 0.000 2.505 341 S HA 0.295 4.785 4.470 0.032 0.000 0.276 341 S C -1.959 172.706 174.600 0.109 0.000 1.274 341 S CA -1.495 56.805 58.200 0.167 0.000 1.053 341 S CB 0.806 64.062 63.200 0.094 0.000 0.919 341 S HN 0.100 nan 8.310 nan 0.000 0.490 342 P HA 0.108 nan 4.420 nan 0.000 0.271 342 P C -0.239 177.008 177.300 -0.088 0.000 1.220 342 P CA 0.053 63.161 63.100 0.013 0.000 0.768 342 P CB 0.321 32.115 31.700 0.156 0.000 0.848 343 M N 2.750 122.225 119.600 -0.210 0.000 2.243 343 M HA 0.102 4.601 4.480 0.032 0.000 0.341 343 M C 0.578 176.824 176.300 -0.090 0.000 1.130 343 M CA -0.066 55.147 55.300 -0.147 0.000 1.162 343 M CB 0.233 32.718 32.600 -0.192 0.000 1.497 343 M HN 0.469 nan 8.290 nan 0.000 0.456 344 C N 0.937 120.208 119.300 -0.049 0.000 2.595 344 C HA 0.170 4.649 4.460 0.032 0.000 0.384 344 C C 1.652 176.624 174.990 -0.030 0.000 1.289 344 C CA -0.785 58.225 59.018 -0.012 0.000 2.372 344 C CB 0.312 28.065 27.740 0.022 0.000 2.593 344 C HN 1.029 nan 8.230 nan 0.000 0.639 345 E N 0.030 120.230 120.200 -0.000 0.000 2.058 345 E HA -0.263 4.106 4.350 0.032 0.000 0.194 345 E C 1.647 178.238 176.600 -0.015 0.000 0.997 345 E CA 1.860 58.248 56.400 -0.020 0.000 0.801 345 E CB -0.315 29.398 29.700 0.020 0.000 0.746 345 E HN 0.876 nan 8.360 nan 0.000 0.450 346 Y N 0.501 120.761 120.300 -0.065 0.000 2.062 346 Y HA -0.340 4.230 4.550 0.033 0.000 0.276 346 Y C 2.315 178.169 175.900 -0.078 0.000 1.189 346 Y CA 2.264 60.331 58.100 -0.056 0.000 1.130 346 Y CB -0.143 38.289 38.460 -0.047 0.000 0.959 346 Y HN 0.143 nan 8.280 nan 0.000 0.499 347 M N -0.262 119.385 119.600 0.078 0.000 2.117 347 M HA -0.216 4.283 4.480 0.032 0.000 0.262 347 M C 2.299 178.429 176.300 -0.285 0.000 1.065 347 M CA 1.560 56.826 55.300 -0.056 0.000 1.114 347 M CB -1.206 31.358 32.600 -0.060 0.000 1.361 347 M HN 0.405 nan 8.290 nan 0.000 0.408 348 I N 1.047 121.379 120.570 -0.397 0.000 2.127 348 I HA -0.366 3.823 4.170 0.032 0.000 0.241 348 I C 1.867 177.522 176.117 -0.771 0.000 1.075 348 I CA 1.583 62.424 61.300 -0.765 0.000 1.334 348 I CB -0.574 36.989 38.000 -0.728 0.000 1.040 348 I HN 0.446 nan 8.210 nan 0.000 0.405 349 N N 0.361 118.834 118.700 -0.379 0.000 2.467 349 N HA -0.140 4.620 4.740 0.032 0.000 0.184 349 N C 1.861 177.251 175.510 -0.200 0.000 1.106 349 N CA 0.518 53.468 53.050 -0.167 0.000 0.892 349 N CB -0.228 38.273 38.487 0.023 0.000 0.969 349 N HN 0.284 nan 8.380 nan 0.000 0.454 350 F N 2.704 122.374 119.950 -0.467 0.000 2.113 350 F HA 0.079 4.626 4.527 0.033 0.000 0.297 350 F C 2.053 177.587 175.800 -0.444 0.000 1.103 350 F CA 0.724 58.426 58.000 -0.497 0.000 1.248 350 F CB -0.302 38.331 39.000 -0.611 0.000 0.999 350 F HN -0.164 nan 8.300 nan 0.000 0.475 351 I N -0.233 119.951 120.570 -0.642 0.000 2.264 351 I HA -0.358 3.832 4.170 0.032 0.000 0.248 351 I C 2.529 178.341 176.117 -0.508 0.000 1.111 351 I CA 1.183 62.069 61.300 -0.690 0.000 1.382 351 I CB -0.730 36.868 38.000 -0.670 0.000 1.060 351 I HN 0.208 nan 8.210 nan 0.000 0.418 352 H N 1.407 120.272 119.070 -0.341 0.000 2.253 352 H HA -0.134 4.435 4.556 0.021 0.000 0.296 352 H C 2.233 177.405 175.328 -0.260 0.000 1.067 352 H CA 1.290 57.176 56.048 -0.270 0.000 1.245 352 H CB -0.578 29.145 29.762 -0.065 0.000 1.364 352 H HN 0.222 nan 8.280 nan 0.000 0.494 353 K N 0.461 120.859 120.400 -0.004 0.000 2.089 353 K HA -0.169 4.170 4.320 0.032 0.000 0.210 353 K C 2.448 178.931 176.600 -0.194 0.000 1.048 353 K CA 1.018 57.287 56.287 -0.030 0.000 0.926 353 K CB -0.336 32.110 32.500 -0.091 0.000 0.714 353 K HN 0.164 nan 8.250 nan 0.000 0.448 354 L N 0.986 121.944 121.223 -0.443 0.000 1.989 354 L HA -0.255 4.104 4.340 0.032 0.000 0.211 354 L C 2.309 178.998 176.870 -0.303 0.000 1.071 354 L CA 1.684 56.241 54.840 -0.472 0.000 0.749 354 L CB -0.354 41.280 42.059 -0.709 0.000 0.890 354 L HN 0.226 nan 8.230 nan 0.000 0.431 355 K N -1.224 118.981 120.400 -0.325 0.000 2.217 355 K HA -0.108 4.231 4.320 0.032 0.000 0.202 355 K C 1.606 178.055 176.600 -0.252 0.000 1.051 355 K CA 0.627 56.747 56.287 -0.278 0.000 0.952 355 K CB -0.166 32.163 32.500 -0.284 0.000 0.736 355 K HN 0.428 nan 8.250 nan 0.000 0.453 356 H N 0.392 119.412 119.070 -0.084 0.000 2.562 356 H HA 0.028 4.601 4.556 0.027 0.000 0.274 356 H C 0.014 175.294 175.328 -0.080 0.000 1.038 356 H CA 0.291 56.297 56.048 -0.071 0.000 1.161 356 H CB -0.365 29.357 29.762 -0.068 0.000 1.318 356 H HN -0.001 nan 8.280 nan 0.000 0.617 357 L N 1.390 122.592 121.223 -0.034 0.000 2.325 357 L HA 0.231 4.591 4.340 0.032 0.000 0.279 357 L C -1.278 175.550 176.870 -0.070 0.000 1.054 357 L CA -1.858 52.942 54.840 -0.066 0.000 0.804 357 L CB 1.738 43.725 42.059 -0.120 0.000 1.200 357 L HN -0.120 nan 8.230 nan 0.000 0.436 358 P HA -0.066 nan 4.420 nan 0.000 0.208 358 P C -0.315 176.942 177.300 -0.071 0.000 1.195 358 P CA 0.955 64.023 63.100 -0.055 0.000 0.927 358 P CB 0.281 31.953 31.700 -0.047 0.000 0.778 359 E N -1.524 118.593 120.200 -0.138 0.000 2.267 359 E HA 0.231 4.601 4.350 0.032 0.000 0.258 359 E C 1.069 177.561 176.600 -0.179 0.000 1.074 359 E CA -0.205 56.117 56.400 -0.131 0.000 0.915 359 E CB 0.400 30.029 29.700 -0.119 0.000 1.186 359 E HN -0.125 nan 8.360 nan 0.000 0.439 360 K N -0.079 120.284 120.400 -0.062 0.000 2.166 360 K HA -0.046 4.293 4.320 0.032 0.000 0.201 360 K C 1.913 178.504 176.600 -0.015 0.000 1.052 360 K CA 0.580 56.856 56.287 -0.017 0.000 0.969 360 K CB -0.117 32.428 32.500 0.074 0.000 0.761 360 K HN 0.544 nan 8.250 nan 0.000 0.459 361 Y N -0.534 119.791 120.300 0.042 0.000 2.483 361 Y HA -0.071 4.500 4.550 0.034 0.000 0.291 361 Y C 1.770 177.691 175.900 0.036 0.000 1.143 361 Y CA 0.776 58.904 58.100 0.047 0.000 1.289 361 Y CB -0.405 38.081 38.460 0.044 0.000 0.983 361 Y HN -0.085 nan 8.280 nan 0.000 0.556 362 M N -0.050 119.178 119.600 -0.620 0.000 2.160 362 M HA -0.080 4.420 4.480 0.032 0.000 0.264 362 M C 2.217 178.416 176.300 -0.169 0.000 1.073 362 M CA 1.623 56.683 55.300 -0.399 0.000 1.142 362 M CB -0.171 32.143 32.600 -0.476 0.000 1.358 362 M HN 0.357 nan 8.290 nan 0.000 0.422 363 M N 0.239 119.744 119.600 -0.160 0.000 2.082 363 M HA -0.263 4.236 4.480 0.032 0.000 0.258 363 M C 1.656 177.930 176.300 -0.044 0.000 1.069 363 M CA 1.583 56.813 55.300 -0.117 0.000 1.102 363 M CB -0.781 31.750 32.600 -0.115 0.000 1.336 363 M HN 0.247 nan 8.290 nan 0.000 0.404 364 N N 0.149 118.856 118.700 0.011 0.000 2.104 364 N HA -0.113 4.647 4.740 0.032 0.000 0.190 364 N C 1.783 177.334 175.510 0.069 0.000 1.024 364 N CA 1.591 54.682 53.050 0.069 0.000 0.853 364 N CB -0.544 38.014 38.487 0.117 0.000 1.008 364 N HN 0.240 nan 8.380 nan 0.000 0.424 365 S N 0.194 115.930 115.700 0.060 0.000 2.382 365 S HA -0.102 4.387 4.470 0.032 0.000 0.228 365 S C 2.192 176.824 174.600 0.053 0.000 1.027 365 S CA 1.254 59.495 58.200 0.069 0.000 0.991 365 S CB -0.329 62.918 63.200 0.078 0.000 0.823 365 S HN 0.418 nan 8.310 nan 0.000 0.469 366 V N -0.387 119.547 119.914 0.033 0.000 2.548 366 V HA 0.030 4.169 4.120 0.032 0.000 0.249 366 V C 1.873 178.008 176.094 0.069 0.000 1.055 366 V CA 1.069 63.394 62.300 0.042 0.000 1.065 366 V CB -0.749 31.094 31.823 0.033 0.000 0.681 366 V HN 0.272 nan 8.190 nan 0.000 0.462 367 L N 0.638 121.917 121.223 0.093 0.000 2.265 367 L HA -0.031 4.329 4.340 0.032 0.000 0.215 367 L C 2.649 179.609 176.870 0.150 0.000 1.117 367 L CA 1.456 56.400 54.840 0.174 0.000 0.782 367 L CB -1.445 40.722 42.059 0.180 0.000 0.914 367 L HN 0.425 nan 8.230 nan 0.000 0.441 368 E N 0.363 120.607 120.200 0.073 0.000 2.068 368 E HA -0.226 4.143 4.350 0.032 0.000 0.207 368 E C 1.026 177.609 176.600 -0.029 0.000 1.032 368 E CA 1.444 57.862 56.400 0.030 0.000 0.839 368 E CB -0.232 29.487 29.700 0.032 0.000 0.758 368 E HN 0.585 nan 8.360 nan 0.000 0.457 369 N N -0.239 118.391 118.700 -0.116 0.000 2.327 369 N HA 0.033 4.793 4.740 0.032 0.000 0.231 369 N C -0.488 174.841 175.510 -0.302 0.000 1.130 369 N CA 0.001 52.861 53.050 -0.317 0.000 0.845 369 N CB -0.029 37.993 38.487 -0.775 0.000 1.073 369 N HN -0.002 nan 8.380 nan 0.000 0.496 370 F N 1.721 121.520 119.950 -0.252 0.000 2.507 370 F HA 0.489 5.036 4.527 0.034 0.000 0.325 370 F C -0.148 175.606 175.800 -0.076 0.000 1.116 370 F CA -0.492 57.384 58.000 -0.207 0.000 0.930 370 F CB 1.462 40.357 39.000 -0.176 0.000 1.146 370 F HN -0.106 nan 8.300 nan 0.000 0.447 371 T N 4.087 118.108 114.554 -0.888 0.000 2.868 371 T HA 0.716 5.085 4.350 0.032 0.000 0.306 371 T C -1.122 173.264 174.700 -0.523 0.000 1.224 371 T CA -0.807 60.958 62.100 -0.559 0.000 1.012 371 T CB 1.664 70.108 68.868 -0.705 0.000 1.221 371 T HN 0.549 nan 8.240 nan 0.000 0.499 372 I N 1.586 122.165 120.570 0.014 0.000 2.498 372 I HA 0.496 4.685 4.170 0.032 0.000 0.290 372 I C -1.367 174.893 176.117 0.237 0.000 1.032 372 I CA -1.166 60.192 61.300 0.098 0.000 1.073 372 I CB 2.104 40.231 38.000 0.212 0.000 1.251 372 I HN 0.513 nan 8.210 nan 0.000 0.426 373 L N 7.416 128.736 121.223 0.163 0.000 2.287 373 L HA 0.547 4.906 4.340 0.032 0.000 0.287 373 L C -1.239 175.634 176.870 0.005 0.000 1.022 373 L CA -0.238 54.617 54.840 0.025 0.000 0.814 373 L CB 1.407 43.460 42.059 -0.010 0.000 1.217 373 L HN 0.515 nan 8.230 nan 0.000 0.420 374 L N 6.092 127.298 121.223 -0.029 0.000 2.298 374 L HA 0.668 5.027 4.340 0.032 0.000 0.284 374 L C -1.265 175.560 176.870 -0.076 0.000 1.013 374 L CA -0.535 54.295 54.840 -0.016 0.000 0.824 374 L CB 1.504 43.566 42.059 0.005 0.000 1.221 374 L HN 0.424 nan 8.230 nan 0.000 0.418 375 V N 5.570 125.438 119.914 -0.077 0.000 2.444 375 V HA 0.428 4.567 4.120 0.032 0.000 0.294 375 V C -0.282 175.725 176.094 -0.145 0.000 1.022 375 V CA -0.664 61.560 62.300 -0.128 0.000 0.850 375 V CB 1.911 33.677 31.823 -0.095 0.000 0.992 375 V HN 0.414 nan 8.190 nan 0.000 0.426 376 V N 3.909 123.691 119.914 -0.220 0.000 2.398 376 V HA 0.752 4.891 4.120 0.032 0.000 0.286 376 V C 0.170 176.117 176.094 -0.246 0.000 1.026 376 V CA -0.180 61.952 62.300 -0.280 0.000 0.868 376 V CB 1.809 33.335 31.823 -0.494 0.000 0.982 376 V HN 0.987 nan 8.190 nan 0.000 0.443 377 T N 2.728 117.159 114.554 -0.204 0.000 2.933 377 T HA 0.334 4.703 4.350 0.032 0.000 0.305 377 T C -0.581 174.029 174.700 -0.150 0.000 1.092 377 T CA -0.757 61.249 62.100 -0.158 0.000 1.008 377 T CB 1.623 70.427 68.868 -0.107 0.000 1.102 377 T HN 0.613 nan 8.240 nan 0.000 0.469 378 N N 2.921 121.544 118.700 -0.129 0.000 2.427 378 N HA 0.066 4.825 4.740 0.032 0.000 0.269 378 N C 1.233 176.701 175.510 -0.070 0.000 1.235 378 N CA -0.001 52.987 53.050 -0.104 0.000 0.934 378 N CB 0.781 39.219 38.487 -0.082 0.000 1.121 378 N HN 0.787 nan 8.380 nan 0.000 0.480 379 R N 3.433 123.894 120.500 -0.065 0.000 2.096 379 R HA -0.115 4.244 4.340 0.032 0.000 0.235 379 R C 0.503 176.791 176.300 -0.020 0.000 1.127 379 R CA 1.606 57.681 56.100 -0.042 0.000 0.968 379 R CB 0.143 30.419 30.300 -0.040 0.000 0.861 379 R HN 0.534 nan 8.270 nan 0.000 0.440 380 D N -0.769 119.624 120.400 -0.012 0.000 2.149 380 D HA -0.110 4.549 4.640 0.032 0.000 0.201 380 D C 1.749 178.045 176.300 -0.007 0.000 0.972 380 D CA 1.986 55.986 54.000 -0.001 0.000 0.835 380 D CB -0.048 40.758 40.800 0.010 0.000 0.966 380 D HN 0.471 nan 8.370 nan 0.000 0.476 381 T N -2.818 111.726 114.554 -0.016 0.000 3.022 381 T HA 0.004 4.373 4.350 0.032 0.000 0.250 381 T C 0.845 175.534 174.700 -0.018 0.000 1.060 381 T CA 0.048 62.139 62.100 -0.015 0.000 1.013 381 T CB 0.512 69.369 68.868 -0.017 0.000 0.982 381 T HN -0.213 nan 8.240 nan 0.000 0.508 382 Q N 0.451 120.236 119.800 -0.025 0.000 2.416 382 Q HA -0.169 4.191 4.340 0.032 0.000 0.235 382 Q C -0.029 175.954 176.000 -0.027 0.000 0.773 382 Q CA 1.252 57.040 55.803 -0.025 0.000 1.286 382 Q CB -2.024 26.704 28.738 -0.016 0.000 1.556 382 Q HN 0.951 nan 8.270 nan 0.000 0.650 383 E N 0.672 120.852 120.200 -0.033 0.000 2.316 383 E HA 0.177 4.546 4.350 0.032 0.000 0.275 383 E C -0.669 175.901 176.600 -0.050 0.000 1.029 383 E CA 0.108 56.489 56.400 -0.031 0.000 0.871 383 E CB 0.637 30.319 29.700 -0.031 0.000 1.022 383 E HN 0.015 nan 8.360 nan 0.000 0.418 384 T N 6.153 120.686 114.554 -0.035 0.000 2.761 384 T HA 0.076 4.445 4.350 0.032 0.000 0.287 384 T C 1.267 175.902 174.700 -0.108 0.000 0.931 384 T CA -0.010 62.045 62.100 -0.075 0.000 1.164 384 T CB 0.280 69.127 68.868 -0.034 0.000 0.876 384 T HN 0.507 nan 8.240 nan 0.000 0.534 385 L N 3.557 124.687 121.223 -0.154 0.000 2.162 385 L HA 0.395 4.754 4.340 0.032 0.000 0.205 385 L C 0.735 177.508 176.870 -0.162 0.000 1.086 385 L CA 0.754 55.500 54.840 -0.157 0.000 0.778 385 L CB 0.063 41.992 42.059 -0.216 0.000 0.928 385 L HN 0.491 nan 8.230 nan 0.000 0.446 386 L N -1.135 119.950 121.223 -0.231 0.000 2.643 386 L HA 0.378 4.738 4.340 0.032 0.000 0.257 386 L C -1.981 174.702 176.870 -0.312 0.000 0.922 386 L CA -0.772 53.939 54.840 -0.216 0.000 0.909 386 L CB 2.010 43.972 42.059 -0.161 0.000 1.424 386 L HN -0.063 nan 8.230 nan 0.000 0.422 387 C N 5.783 124.855 119.300 -0.380 0.000 2.482 387 C HA 0.770 5.249 4.460 0.032 0.000 0.317 387 C C -0.626 174.279 174.990 -0.141 0.000 1.197 387 C CA -0.441 58.340 59.018 -0.395 0.000 1.432 387 C CB 1.370 28.605 27.740 -0.841 0.000 2.062 387 C HN 0.946 nan 8.230 nan 0.000 0.471 388 M N 5.857 125.395 119.600 -0.103 0.000 2.093 388 M HA 0.616 5.115 4.480 0.032 0.000 0.297 388 M C -0.282 175.959 176.300 -0.099 0.000 0.938 388 M CA -0.048 55.223 55.300 -0.049 0.000 0.920 388 M CB 1.377 33.931 32.600 -0.076 0.000 1.517 388 M HN 0.924 nan 8.290 nan 0.000 0.427 389 A N 4.032 126.776 122.820 -0.127 0.000 2.290 389 A HA 0.687 5.026 4.320 0.032 0.000 0.310 389 A C -0.979 176.580 177.584 -0.042 0.000 1.202 389 A CA -0.471 51.428 52.037 -0.229 0.000 0.837 389 A CB 0.338 19.025 19.000 -0.523 0.000 1.139 389 A HN 0.909 nan 8.150 nan 0.000 0.509 390 C N 2.708 122.057 119.300 0.083 0.000 2.340 390 C HA 0.643 5.122 4.460 0.032 0.000 0.323 390 C C 0.185 175.062 174.990 -0.187 0.000 1.260 390 C CA -0.642 58.325 59.018 -0.086 0.000 1.464 390 C CB 0.343 28.089 27.740 0.010 0.000 2.156 390 C HN 0.660 nan 8.230 nan 0.000 0.476 391 V N 2.920 122.617 119.914 -0.361 0.000 2.769 391 V HA 0.676 4.816 4.120 0.032 0.000 0.312 391 V C -0.677 175.115 176.094 -0.502 0.000 1.058 391 V CA -0.401 61.732 62.300 -0.279 0.000 0.952 391 V CB 1.786 33.523 31.823 -0.144 0.000 1.019 391 V HN 0.732 nan 8.190 nan 0.000 0.445 392 F N 1.265 121.273 119.950 0.097 0.000 2.556 392 F HA 0.634 5.183 4.527 0.035 0.000 0.314 392 F C 0.275 176.065 175.800 -0.017 0.000 1.106 392 F CA -0.517 57.544 58.000 0.102 0.000 0.911 392 F CB 1.969 41.125 39.000 0.259 0.000 1.190 392 F HN 0.421 nan 8.300 nan 0.000 0.448 393 E N 0.635 120.864 120.200 0.049 0.000 2.393 393 E HA 0.663 5.032 4.350 0.032 0.000 0.265 393 E C -1.455 175.257 176.600 0.187 0.000 0.941 393 E CA -1.174 55.261 56.400 0.059 0.000 0.801 393 E CB 2.922 32.581 29.700 -0.068 0.000 1.313 393 E HN 0.232 nan 8.360 nan 0.000 0.435 394 V N 1.190 121.234 119.914 0.217 0.000 2.567 394 V HA 0.181 4.320 4.120 0.032 0.000 0.289 394 V C 0.242 176.552 176.094 0.361 0.000 1.049 394 V CA -0.304 62.142 62.300 0.243 0.000 0.969 394 V CB 1.571 33.477 31.823 0.139 0.000 0.995 394 V HN 0.539 nan 8.190 nan 0.000 0.471 395 S N 2.960 118.875 115.700 0.358 0.000 2.580 395 S HA 0.265 4.754 4.470 0.032 0.000 0.274 395 S C 0.489 175.208 174.600 0.199 0.000 1.329 395 S CA -0.300 58.097 58.200 0.330 0.000 1.036 395 S CB 0.100 63.480 63.200 0.300 0.000 0.919 395 S HN 0.887 nan 8.310 nan 0.000 0.515 396 N N 1.642 120.423 118.700 0.135 0.000 2.536 396 N HA 0.183 4.942 4.740 0.032 0.000 0.286 396 N C -0.987 174.544 175.510 0.035 0.000 1.577 396 N CA -0.122 52.978 53.050 0.083 0.000 0.883 396 N CB 0.413 38.951 38.487 0.085 0.000 1.390 396 N HN 0.394 nan 8.380 nan 0.000 0.491 397 S N -0.169 115.549 115.700 0.031 0.000 2.651 397 S HA 0.135 4.624 4.470 0.032 0.000 0.291 397 S C 1.152 175.725 174.600 -0.046 0.000 1.141 397 S CA -0.499 57.693 58.200 -0.012 0.000 1.027 397 S CB 1.750 64.960 63.200 0.018 0.000 1.043 397 S HN 0.415 nan 8.310 nan 0.000 0.530 398 E N 1.594 121.694 120.200 -0.167 0.000 2.077 398 E HA -0.138 4.232 4.350 0.032 0.000 0.193 398 E C -0.132 176.342 176.600 -0.209 0.000 0.989 398 E CA 0.873 57.138 56.400 -0.226 0.000 0.800 398 E CB -0.148 29.342 29.700 -0.349 0.000 0.746 398 E HN 0.717 nan 8.360 nan 0.000 0.452 399 H N -0.355 118.731 119.070 0.027 0.000 2.690 399 H HA 0.151 4.725 4.556 0.032 0.000 0.365 399 H C 0.840 176.210 175.328 0.070 0.000 1.142 399 H CA 0.379 56.453 56.048 0.043 0.000 1.417 399 H CB 0.840 30.620 29.762 0.029 0.000 1.446 399 H HN 0.221 nan 8.280 nan 0.000 0.599 400 G N 0.711 109.645 108.800 0.224 0.000 2.913 400 G HA2 0.243 4.222 3.960 0.032 0.000 0.145 400 G HA3 0.243 4.222 3.960 0.032 0.000 0.145 400 G C 0.160 175.193 174.900 0.222 0.000 1.801 400 G CA 0.247 45.472 45.100 0.208 0.000 1.033 400 G HN 0.798 nan 8.290 nan 0.000 0.495 401 A N -1.433 121.534 122.820 0.246 0.000 2.448 401 A HA 0.535 4.875 4.320 0.032 0.000 0.239 401 A C 0.274 177.980 177.584 0.202 0.000 1.080 401 A CA 0.463 52.648 52.037 0.247 0.000 0.779 401 A CB 0.176 19.298 19.000 0.203 0.000 1.026 401 A HN 0.606 nan 8.150 nan 0.000 0.499 402 Q N -0.152 119.842 119.800 0.323 0.000 2.687 402 Q HA 0.595 4.954 4.340 0.032 0.000 0.305 402 Q C -1.292 175.039 176.000 0.552 0.000 1.006 402 Q CA -0.833 55.129 55.803 0.264 0.000 0.763 402 Q CB 2.413 31.170 28.738 0.031 0.000 1.506 402 Q HN 1.024 nan 8.270 nan 0.000 0.459 403 H N -1.155 118.059 119.070 0.240 0.000 3.094 403 H HA 0.351 4.926 4.556 0.032 0.000 0.335 403 H C -1.689 173.609 175.328 -0.050 0.000 1.254 403 H CA -0.654 55.503 56.048 0.181 0.000 1.240 403 H CB 1.117 30.846 29.762 -0.056 0.000 1.936 403 H HN 0.637 nan 8.280 nan 0.000 0.536 404 H N 2.460 121.589 119.070 0.098 0.000 2.492 404 H HA 0.470 5.045 4.556 0.033 0.000 0.345 404 H C -0.013 175.127 175.328 -0.314 0.000 1.136 404 H CA -0.687 55.247 56.048 -0.189 0.000 1.202 404 H CB 2.491 32.136 29.762 -0.195 0.000 1.524 404 H HN 0.418 nan 8.280 nan 0.000 0.506 405 I N 3.716 124.127 120.570 -0.264 0.000 2.378 405 I HA 0.211 4.401 4.170 0.032 0.000 0.291 405 I C -0.887 175.041 176.117 -0.315 0.000 0.992 405 I CA -0.625 60.566 61.300 -0.183 0.000 1.154 405 I CB 0.924 38.911 38.000 -0.021 0.000 1.315 405 I HN 0.378 nan 8.210 nan 0.000 0.448 406 Y N 4.242 124.604 120.300 0.103 0.000 2.485 406 Y HA 0.518 5.087 4.550 0.032 0.000 0.345 406 Y C 0.094 176.050 175.900 0.093 0.000 0.998 406 Y CA -1.128 57.018 58.100 0.076 0.000 1.059 406 Y CB 1.419 39.883 38.460 0.007 0.000 1.234 406 Y HN 0.486 nan 8.280 nan 0.000 0.461 407 R N 2.323 122.928 120.500 0.175 0.000 2.308 407 R HA 0.534 4.893 4.340 0.032 0.000 0.305 407 R C -1.332 174.929 176.300 -0.065 0.000 1.053 407 R CA -0.562 55.504 56.100 -0.056 0.000 0.957 407 R CB 0.529 30.760 30.300 -0.115 0.000 1.022 407 R HN 0.658 nan 8.270 nan 0.000 0.461 408 L N 4.107 125.250 121.223 -0.133 0.000 2.360 408 L HA 0.287 4.647 4.340 0.032 0.000 0.276 408 L C 0.157 176.955 176.870 -0.120 0.000 1.121 408 L CA -0.558 54.183 54.840 -0.165 0.000 0.845 408 L CB 1.237 43.165 42.059 -0.218 0.000 1.143 408 L HN 0.619 nan 8.230 nan 0.000 0.452 409 V N 0.864 120.680 119.914 -0.164 0.000 3.078 409 V HA 0.631 4.770 4.120 0.032 0.000 0.311 409 V C -0.702 175.324 176.094 -0.113 0.000 1.138 409 V CA -1.024 61.256 62.300 -0.032 0.000 1.007 409 V CB 2.064 33.878 31.823 -0.015 0.000 1.045 409 V HN 0.727 nan 8.190 nan 0.000 0.432 410 K N 0.583 121.020 120.400 0.061 0.000 2.258 410 K HA 0.767 5.106 4.320 0.032 0.000 0.236 410 K C -1.365 175.247 176.600 0.021 0.000 1.008 410 K CA -0.470 55.830 56.287 0.023 0.000 0.869 410 K CB 1.907 34.524 32.500 0.194 0.000 1.171 410 K HN 1.035 nan 8.250 nan 0.000 0.447 411 D N 0.000 120.404 120.400 0.006 0.000 6.856 411 D HA 0.000 4.659 4.640 0.032 0.000 0.175 411 D CA 0.000 54.002 54.000 0.003 0.000 0.868 411 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 411 D HN 0.000 nan 8.370 nan 0.000 0.683