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 7std_1_B DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 9 G C 0.000 174.931 174.900 0.051 0.000 0.946 9 G CA 0.000 45.128 45.100 0.047 0.000 0.502 10 E N 1.188 121.415 120.200 0.045 0.000 2.281 10 E HA 0.638 4.970 4.350 -0.030 0.000 0.262 10 E C 0.502 177.119 176.600 0.029 0.000 0.933 10 E CA -1.130 55.294 56.400 0.040 0.000 0.809 10 E CB 2.545 32.265 29.700 0.033 0.000 1.242 10 E HN 0.655 nan 8.360 nan 0.000 0.418 11 I N -1.512 119.054 120.570 -0.007 0.000 2.945 11 I HA 0.315 4.467 4.170 -0.030 0.000 0.292 11 I C 0.509 176.609 176.117 -0.028 0.000 1.093 11 I CA -0.595 60.674 61.300 -0.052 0.000 1.336 11 I CB 0.801 38.664 38.000 -0.228 0.000 1.435 11 I HN 0.478 nan 8.210 nan 0.000 0.593 12 T N 0.603 115.154 114.554 -0.004 0.000 2.897 12 T HA 0.284 4.616 4.350 -0.030 0.000 0.278 12 T C 0.546 175.277 174.700 0.052 0.000 0.981 12 T CA -0.366 61.760 62.100 0.043 0.000 0.973 12 T CB 1.119 70.028 68.868 0.068 0.000 1.092 12 T HN 0.650 nan 8.240 nan 0.000 0.543 13 F N 0.899 120.833 119.950 -0.027 0.000 2.186 13 F HA 0.029 4.538 4.527 -0.029 0.000 0.299 13 F C 2.591 178.418 175.800 0.046 0.000 1.090 13 F CA 1.486 59.484 58.000 -0.003 0.000 1.307 13 F CB -0.872 38.119 39.000 -0.015 0.000 1.019 13 F HN 0.585 nan 8.300 nan 0.000 0.489 14 S N 0.180 115.841 115.700 -0.066 0.000 2.368 14 S HA -0.197 4.255 4.470 -0.030 0.000 0.225 14 S C 1.659 176.177 174.600 -0.137 0.000 1.030 14 S CA 1.413 59.537 58.200 -0.126 0.000 0.999 14 S CB -0.434 62.768 63.200 0.004 0.000 0.844 14 S HN 0.435 nan 8.310 nan 0.000 0.459 15 D N 0.244 120.602 120.400 -0.070 0.000 2.092 15 D HA -0.129 4.493 4.640 -0.030 0.000 0.193 15 D C 1.663 177.684 176.300 -0.464 0.000 0.994 15 D CA 1.148 55.082 54.000 -0.111 0.000 0.828 15 D CB -0.503 40.213 40.800 -0.141 0.000 0.963 15 D HN 0.490 nan 8.370 nan 0.000 0.450 16 Y N 1.615 121.543 120.300 -0.620 0.000 2.151 16 Y HA -0.234 4.298 4.550 -0.029 0.000 0.284 16 Y C 2.253 177.795 175.900 -0.596 0.000 1.166 16 Y CA 1.455 59.100 58.100 -0.757 0.000 1.163 16 Y CB -0.501 37.619 38.460 -0.566 0.000 0.974 16 Y HN -0.060 nan 8.280 nan 0.000 0.511 17 L N -0.574 120.266 121.223 -0.639 0.000 2.046 17 L HA -0.177 4.145 4.340 -0.030 0.000 0.208 17 L C 2.756 179.392 176.870 -0.390 0.000 1.077 17 L CA 1.375 55.883 54.840 -0.554 0.000 0.747 17 L CB -1.250 40.535 42.059 -0.457 0.000 0.896 17 L HN 0.426 nan 8.230 nan 0.000 0.432 18 G N -0.124 108.515 108.800 -0.269 0.000 2.408 18 G HA2 -0.177 3.765 3.960 -0.030 0.000 0.217 18 G HA3 -0.177 3.765 3.960 -0.030 0.000 0.217 18 G C 1.644 176.433 174.900 -0.184 0.000 1.150 18 G CA 0.403 45.446 45.100 -0.094 0.000 0.776 18 G HN 0.201 nan 8.290 nan 0.000 0.542 19 L N -0.038 120.889 121.223 -0.494 0.000 2.046 19 L HA -0.060 4.262 4.340 -0.030 0.000 0.208 19 L C 3.038 179.664 176.870 -0.407 0.000 1.077 19 L CA 0.747 55.180 54.840 -0.680 0.000 0.747 19 L CB -0.295 41.018 42.059 -1.243 0.000 0.896 19 L HN 0.131 nan 8.230 nan 0.000 0.432 20 M N -0.932 118.396 119.600 -0.453 0.000 2.175 20 M HA -0.130 4.332 4.480 -0.030 0.000 0.264 20 M C 2.359 178.599 176.300 -0.100 0.000 1.063 20 M CA 1.674 56.817 55.300 -0.262 0.000 1.119 20 M CB -1.424 30.889 32.600 -0.477 0.000 1.377 20 M HN 0.200 nan 8.290 nan 0.000 0.415 21 T N 0.034 114.514 114.554 -0.125 0.000 2.746 21 T HA -0.169 4.164 4.350 -0.030 0.000 0.267 21 T C 2.030 176.784 174.700 0.091 0.000 1.039 21 T CA 1.569 63.658 62.100 -0.018 0.000 1.142 21 T CB -0.550 68.297 68.868 -0.035 0.000 0.866 21 T HN 0.540 nan 8.240 nan 0.000 0.444 22 C N 0.809 120.154 119.300 0.074 0.000 2.442 22 C HA -0.017 4.425 4.460 -0.030 0.000 0.279 22 C C 2.766 177.899 174.990 0.239 0.000 1.237 22 C CA 0.868 59.992 59.018 0.178 0.000 1.722 22 C CB -1.262 26.604 27.740 0.210 0.000 2.056 22 C HN 0.374 nan 8.230 nan 0.000 0.469 23 V N -0.215 119.826 119.914 0.212 0.000 2.515 23 V HA -0.140 3.963 4.120 -0.030 0.000 0.250 23 V C 2.042 178.268 176.094 0.221 0.000 1.058 23 V CA 2.388 64.826 62.300 0.230 0.000 1.064 23 V CB -0.930 30.946 31.823 0.089 0.000 0.675 23 V HN 0.768 nan 8.190 nan 0.000 0.461 24 Y N 0.965 121.298 120.300 0.054 0.000 2.163 24 Y HA -0.148 4.385 4.550 -0.029 0.000 0.288 24 Y C 2.542 178.448 175.900 0.011 0.000 1.136 24 Y CA 2.200 60.308 58.100 0.014 0.000 1.147 24 Y CB -0.088 38.358 38.460 -0.024 0.000 0.987 24 Y HN 0.283 nan 8.280 nan 0.000 0.509 25 E N -0.446 119.869 120.200 0.192 0.000 2.110 25 E HA -0.255 4.078 4.350 -0.030 0.000 0.193 25 E C 1.885 178.460 176.600 -0.043 0.000 0.988 25 E CA 1.352 57.803 56.400 0.085 0.000 0.804 25 E CB -0.969 28.820 29.700 0.148 0.000 0.745 25 E HN 0.761 nan 8.360 nan 0.000 0.458 26 W N 1.913 123.082 121.300 -0.219 0.000 2.333 26 W HA -0.234 4.406 4.660 -0.032 0.000 0.316 26 W C 2.400 178.559 176.519 -0.600 0.000 1.215 26 W CA 2.676 59.760 57.345 -0.435 0.000 1.278 26 W CB -0.544 28.525 29.460 -0.652 0.000 1.154 26 W HN 0.029 nan 8.180 nan 0.000 0.486 27 A N -0.012 122.418 122.820 -0.650 0.000 1.858 27 A HA -0.249 4.054 4.320 -0.030 0.000 0.216 27 A C 1.742 178.954 177.584 -0.620 0.000 1.190 27 A CA 2.299 53.796 52.037 -0.900 0.000 0.617 27 A CB -1.344 17.435 19.000 -0.368 0.000 0.827 27 A HN 0.396 nan 8.150 nan 0.000 0.443 28 D N -0.930 119.154 120.400 -0.527 0.000 2.219 28 D HA -0.042 4.580 4.640 -0.030 0.000 0.205 28 D C 2.116 178.240 176.300 -0.292 0.000 0.970 28 D CA 1.256 55.010 54.000 -0.409 0.000 0.851 28 D CB 0.043 40.535 40.800 -0.513 0.000 0.943 28 D HN 0.339 nan 8.370 nan 0.000 0.488 29 S N -0.852 114.678 115.700 -0.284 0.000 2.383 29 S HA -0.127 4.325 4.470 -0.030 0.000 0.227 29 S C 1.464 175.919 174.600 -0.241 0.000 1.026 29 S CA 0.455 58.519 58.200 -0.227 0.000 0.981 29 S CB -0.240 62.900 63.200 -0.101 0.000 0.818 29 S HN 0.340 nan 8.310 nan 0.000 0.472 30 Y N 2.346 122.375 120.300 -0.452 0.000 2.145 30 Y HA -0.096 4.439 4.550 -0.025 0.000 0.286 30 Y C 2.292 178.034 175.900 -0.264 0.000 1.145 30 Y CA 0.535 58.404 58.100 -0.385 0.000 1.148 30 Y CB -0.870 37.080 38.460 -0.850 0.000 0.981 30 Y HN 0.226 nan 8.280 nan 0.000 0.507 31 D N -0.983 119.379 120.400 -0.062 0.000 2.144 31 D HA -0.115 4.508 4.640 -0.030 0.000 0.200 31 D C 2.096 178.320 176.300 -0.127 0.000 0.978 31 D CA 1.683 55.656 54.000 -0.044 0.000 0.833 31 D CB -0.440 40.334 40.800 -0.043 0.000 0.961 31 D HN 0.380 nan 8.370 nan 0.000 0.470 32 S N -0.296 115.277 115.700 -0.211 0.000 2.575 32 S HA 0.066 4.518 4.470 -0.030 0.000 0.215 32 S C 0.685 175.051 174.600 -0.390 0.000 0.966 32 S CA -0.261 57.795 58.200 -0.240 0.000 0.911 32 S CB -0.054 63.021 63.200 -0.209 0.000 0.780 32 S HN 0.134 nan 8.310 nan 0.000 0.514 33 K N 1.080 121.124 120.400 -0.594 0.000 3.035 33 K HA -0.158 4.145 4.320 -0.030 0.000 0.262 33 K C -0.887 174.824 176.600 -1.482 0.000 1.024 33 K CA 0.875 56.477 56.287 -1.142 0.000 0.748 33 K CB -1.594 30.621 32.500 -0.474 0.000 1.247 33 K HN 0.450 nan 8.250 nan 0.000 0.482 34 D N -0.100 119.642 120.400 -1.097 0.000 2.479 34 D HA 0.122 4.744 4.640 -0.030 0.000 0.218 34 D C 0.562 176.537 176.300 -0.542 0.000 1.131 34 D CA -0.517 53.078 54.000 -0.675 0.000 0.916 34 D CB 0.058 40.654 40.800 -0.340 0.000 1.022 34 D HN 0.241 nan 8.370 nan 0.000 0.515 35 W N 1.801 123.078 121.300 -0.037 0.000 2.425 35 W HA -0.059 4.591 4.660 -0.017 0.000 0.277 35 W C 1.632 178.149 176.519 -0.003 0.000 1.231 35 W CA -0.376 56.950 57.345 -0.033 0.000 1.248 35 W CB 0.327 29.757 29.460 -0.050 0.000 1.117 35 W HN 0.257 nan 8.180 nan 0.000 0.568 36 D N 0.051 120.541 120.400 0.149 0.000 2.183 36 D HA -0.114 4.508 4.640 -0.030 0.000 0.203 36 D C 2.025 178.378 176.300 0.087 0.000 0.969 36 D CA 0.978 55.043 54.000 0.109 0.000 0.842 36 D CB -0.404 40.434 40.800 0.063 0.000 0.957 36 D HN 0.151 nan 8.370 nan 0.000 0.484 37 R N 0.269 120.796 120.500 0.046 0.000 2.096 37 R HA -0.117 4.206 4.340 -0.030 0.000 0.235 37 R C 2.193 178.546 176.300 0.088 0.000 1.127 37 R CA 0.710 56.832 56.100 0.038 0.000 0.968 37 R CB -0.255 30.032 30.300 -0.023 0.000 0.861 37 R HN 0.101 nan 8.270 nan 0.000 0.440 38 L N 1.063 122.366 121.223 0.134 0.000 2.093 38 L HA -0.086 4.236 4.340 -0.030 0.000 0.208 38 L C 2.002 179.010 176.870 0.229 0.000 1.085 38 L CA 1.660 56.627 54.840 0.212 0.000 0.755 38 L CB -0.256 42.012 42.059 0.347 0.000 0.904 38 L HN 0.046 nan 8.230 nan 0.000 0.435 39 R N -0.396 120.224 120.500 0.201 0.000 2.152 39 R HA -0.127 4.195 4.340 -0.030 0.000 0.232 39 R C 2.022 178.409 176.300 0.145 0.000 1.117 39 R CA 1.313 57.518 56.100 0.174 0.000 0.981 39 R CB -0.211 30.173 30.300 0.140 0.000 0.870 39 R HN 0.413 nan 8.270 nan 0.000 0.451 40 K N 0.219 120.697 120.400 0.129 0.000 2.365 40 K HA -0.041 4.261 4.320 -0.030 0.000 0.199 40 K C 1.698 178.375 176.600 0.129 0.000 1.045 40 K CA 1.157 57.510 56.287 0.109 0.000 0.962 40 K CB 0.381 32.933 32.500 0.086 0.000 0.759 40 K HN 0.174 nan 8.250 nan 0.000 0.469 41 V N -1.185 118.830 119.914 0.168 0.000 3.528 41 V HA 0.252 4.354 4.120 -0.030 0.000 0.294 41 V C 0.539 176.792 176.094 0.266 0.000 1.404 41 V CA -0.597 61.826 62.300 0.206 0.000 1.065 41 V CB -0.565 31.387 31.823 0.215 0.000 0.904 41 V HN 0.144 nan 8.190 nan 0.000 0.435 42 I N -0.243 120.482 120.570 0.259 0.000 2.566 42 I HA 0.902 5.055 4.170 -0.030 0.000 0.303 42 I C 0.551 176.763 176.117 0.158 0.000 0.983 42 I CA -0.568 60.897 61.300 0.274 0.000 1.235 42 I CB 1.440 39.635 38.000 0.325 0.000 1.386 42 I HN 0.074 nan 8.210 nan 0.000 0.494 43 A N 5.150 128.026 122.820 0.093 0.000 2.327 43 A HA 0.467 4.769 4.320 -0.030 0.000 0.255 43 A C -1.636 175.957 177.584 0.016 0.000 1.099 43 A CA -1.216 50.841 52.037 0.034 0.000 0.801 43 A CB -0.526 18.464 19.000 -0.018 0.000 1.062 43 A HN 0.751 nan 8.150 nan 0.000 0.496 44 P HA -0.021 nan 4.420 nan 0.000 0.218 44 P C 0.362 177.653 177.300 -0.016 0.000 1.149 44 P CA 1.907 65.008 63.100 0.003 0.000 0.817 44 P CB 0.019 31.717 31.700 -0.003 0.000 0.785 45 T N -3.345 111.179 114.554 -0.050 0.000 2.903 45 T HA 0.695 5.027 4.350 -0.030 0.000 0.299 45 T C -0.977 173.634 174.700 -0.148 0.000 1.093 45 T CA -0.867 61.186 62.100 -0.078 0.000 1.002 45 T CB 1.482 70.309 68.868 -0.068 0.000 1.127 45 T HN -0.297 nan 8.240 nan 0.000 0.488 46 L N 1.039 122.145 121.223 -0.196 0.000 2.388 46 L HA 0.633 4.955 4.340 -0.030 0.000 0.264 46 L C 0.057 176.758 176.870 -0.281 0.000 0.998 46 L CA -0.956 53.695 54.840 -0.316 0.000 0.817 46 L CB 2.248 43.998 42.059 -0.516 0.000 1.338 46 L HN 0.756 nan 8.230 nan 0.000 0.414 47 R N 2.961 123.256 120.500 -0.341 0.000 2.205 47 R HA 0.471 4.793 4.340 -0.030 0.000 0.342 47 R C -1.122 175.075 176.300 -0.172 0.000 1.058 47 R CA -0.459 55.445 56.100 -0.326 0.000 0.904 47 R CB 0.331 30.198 30.300 -0.720 0.000 1.089 47 R HN 0.454 nan 8.270 nan 0.000 0.471 48 I N 4.499 125.024 120.570 -0.075 0.000 2.310 48 I HA 0.106 4.258 4.170 -0.030 0.000 0.287 48 I C -0.200 175.967 176.117 0.083 0.000 1.073 48 I CA -0.520 60.712 61.300 -0.113 0.000 1.216 48 I CB 0.825 38.622 38.000 -0.339 0.000 1.415 48 I HN 0.557 nan 8.210 nan 0.000 0.480 49 D N 6.149 126.656 120.400 0.179 0.000 2.494 49 D HA 0.079 4.701 4.640 -0.030 0.000 0.217 49 D C 0.012 176.584 176.300 0.454 0.000 1.153 49 D CA -0.219 53.964 54.000 0.305 0.000 0.954 49 D CB 0.309 41.348 40.800 0.398 0.000 1.034 49 D HN 0.209 nan 8.370 nan 0.000 0.518 50 Y N 2.094 122.643 120.300 0.416 0.000 2.645 50 Y HA 0.229 4.758 4.550 -0.035 0.000 0.307 50 Y C 1.873 177.977 175.900 0.340 0.000 1.151 50 Y CA -0.453 57.913 58.100 0.444 0.000 1.291 50 Y CB -0.118 38.713 38.460 0.619 0.000 1.135 50 Y HN 0.298 nan 8.280 nan 0.000 0.523 51 R N -1.112 119.624 120.500 0.394 0.000 2.127 51 R HA -0.133 4.189 4.340 -0.030 0.000 0.238 51 R C 2.126 178.571 176.300 0.241 0.000 1.134 51 R CA 1.600 57.853 56.100 0.255 0.000 0.975 51 R CB -0.024 30.388 30.300 0.187 0.000 0.865 51 R HN 0.110 nan 8.270 nan 0.000 0.447 52 S N -0.004 115.868 115.700 0.288 0.000 2.377 52 S HA -0.055 4.397 4.470 -0.030 0.000 0.223 52 S C 1.367 176.150 174.600 0.306 0.000 1.030 52 S CA 0.657 59.014 58.200 0.262 0.000 0.970 52 S CB -0.148 63.208 63.200 0.259 0.000 0.830 52 S HN 0.236 nan 8.310 nan 0.000 0.473 53 F N 2.439 122.489 119.950 0.167 0.000 2.128 53 F HA 0.080 4.588 4.527 -0.031 0.000 0.295 53 F C 0.918 176.781 175.800 0.104 0.000 1.100 53 F CA 0.888 58.951 58.000 0.105 0.000 1.260 53 F CB 0.040 39.005 39.000 -0.057 0.000 1.009 53 F HN 0.191 nan 8.300 nan 0.000 0.476 54 L N -3.277 117.976 121.223 0.050 0.000 3.573 54 L HA 0.438 4.760 4.340 -0.030 0.000 0.335 54 L C -0.730 176.189 176.870 0.082 0.000 1.321 54 L CA -0.724 54.083 54.840 -0.055 0.000 1.009 54 L CB -0.277 41.692 42.059 -0.150 0.000 1.417 54 L HN -0.095 nan 8.230 nan 0.000 0.619 55 D N 0.281 120.758 120.400 0.128 0.000 2.772 55 D HA -0.204 4.418 4.640 -0.030 0.000 0.233 55 D C -0.084 176.251 176.300 0.059 0.000 1.143 55 D CA 1.065 55.122 54.000 0.095 0.000 0.700 55 D CB -0.698 40.130 40.800 0.046 0.000 1.076 55 D HN 0.683 nan 8.370 nan 0.000 0.430 56 K N -0.284 120.179 120.400 0.105 0.000 2.498 56 K HA 0.640 4.942 4.320 -0.030 0.000 0.254 56 K C -0.893 175.696 176.600 -0.018 0.000 0.933 56 K CA -0.964 55.268 56.287 -0.093 0.000 0.806 56 K CB 2.623 34.915 32.500 -0.347 0.000 1.301 56 K HN -0.020 nan 8.250 nan 0.000 0.432 57 L N 1.985 123.107 121.223 -0.167 0.000 2.376 57 L HA 0.522 4.844 4.340 -0.030 0.000 0.275 57 L C -1.732 175.068 176.870 -0.116 0.000 0.987 57 L CA -0.193 54.643 54.840 -0.007 0.000 0.828 57 L CB 1.005 43.074 42.059 0.018 0.000 1.249 57 L HN 0.604 nan 8.230 nan 0.000 0.409 58 W N 5.531 126.804 121.300 -0.044 0.000 2.376 58 W HA 0.349 4.980 4.660 -0.048 0.000 0.312 58 W C 0.553 177.002 176.519 -0.117 0.000 1.060 58 W CA -0.442 56.866 57.345 -0.062 0.000 1.221 58 W CB 1.839 31.261 29.460 -0.064 0.000 1.281 58 W HN 0.753 nan 8.180 nan 0.000 0.456 59 E N 2.514 122.746 120.200 0.054 0.000 2.230 59 E HA 0.042 4.374 4.350 -0.030 0.000 0.192 59 E C 0.886 177.438 176.600 -0.080 0.000 0.987 59 E CA 0.481 56.844 56.400 -0.061 0.000 0.841 59 E CB 0.427 30.081 29.700 -0.076 0.000 0.783 59 E HN 0.310 nan 8.360 nan 0.000 0.481 60 A N 1.227 124.044 122.820 -0.005 0.000 3.474 60 A HA 0.249 4.551 4.320 -0.030 0.000 0.251 60 A C -0.486 177.106 177.584 0.014 0.000 1.062 60 A CA -0.476 51.541 52.037 -0.033 0.000 0.945 60 A CB -0.076 18.898 19.000 -0.043 0.000 1.296 60 A HN 0.115 nan 8.150 nan 0.000 0.592 61 M N 2.012 121.621 119.600 0.015 0.000 2.227 61 M HA 0.296 4.758 4.480 -0.030 0.000 0.349 61 M C -2.543 173.744 176.300 -0.021 0.000 1.443 61 M CA -1.395 53.910 55.300 0.008 0.000 1.110 61 M CB 0.591 33.118 32.600 -0.121 0.000 1.773 61 M HN 0.146 nan 8.290 nan 0.000 0.463 62 P HA 0.029 nan 4.420 nan 0.000 0.266 62 P C -0.224 177.100 177.300 0.040 0.000 1.195 62 P CA 0.130 63.241 63.100 0.017 0.000 0.768 62 P CB 0.649 32.366 31.700 0.027 0.000 0.838 63 A N 3.295 126.145 122.820 0.050 0.000 1.915 63 A HA -0.294 4.008 4.320 -0.030 0.000 0.220 63 A C 2.101 179.761 177.584 0.126 0.000 1.198 63 A CA 2.122 54.225 52.037 0.110 0.000 0.647 63 A CB -1.314 17.743 19.000 0.095 0.000 0.825 63 A HN 0.522 nan 8.150 nan 0.000 0.456 64 E N -0.365 119.874 120.200 0.067 0.000 2.153 64 E HA -0.128 4.204 4.350 -0.030 0.000 0.194 64 E C 2.006 178.603 176.600 -0.004 0.000 0.988 64 E CA 1.195 57.614 56.400 0.031 0.000 0.811 64 E CB -0.127 29.587 29.700 0.023 0.000 0.746 64 E HN 0.593 nan 8.360 nan 0.000 0.466 65 E N -0.608 119.598 120.200 0.010 0.000 2.072 65 E HA -0.130 4.202 4.350 -0.030 0.000 0.190 65 E C 1.898 178.447 176.600 -0.086 0.000 0.982 65 E CA 0.493 56.877 56.400 -0.027 0.000 0.803 65 E CB -0.495 29.204 29.700 -0.002 0.000 0.755 65 E HN 0.309 nan 8.360 nan 0.000 0.453 66 F N 1.782 121.617 119.950 -0.191 0.000 2.069 66 F HA -0.216 4.294 4.527 -0.029 0.000 0.298 66 F C 2.223 177.876 175.800 -0.244 0.000 1.113 66 F CA 1.086 58.945 58.000 -0.234 0.000 1.214 66 F CB -0.462 38.466 39.000 -0.120 0.000 0.978 66 F HN -0.211 nan 8.300 nan 0.000 0.474 67 V N 0.555 120.329 119.914 -0.234 0.000 2.392 67 V HA -0.253 3.849 4.120 -0.030 0.000 0.249 67 V C 2.771 178.539 176.094 -0.544 0.000 1.059 67 V CA 1.918 63.976 62.300 -0.403 0.000 1.051 67 V CB -1.741 29.999 31.823 -0.139 0.000 0.658 67 V HN 0.565 nan 8.190 nan 0.000 0.455 68 G N -0.872 107.717 108.800 -0.353 0.000 2.418 68 G HA2 -0.333 3.609 3.960 -0.030 0.000 0.217 68 G HA3 -0.333 3.609 3.960 -0.030 0.000 0.217 68 G C 1.629 176.295 174.900 -0.390 0.000 1.158 68 G CA 1.221 46.136 45.100 -0.308 0.000 0.771 68 G HN 0.463 nan 8.290 nan 0.000 0.545 69 M N 1.060 120.350 119.600 -0.517 0.000 2.077 69 M HA -0.090 4.372 4.480 -0.030 0.000 0.261 69 M C 2.726 178.544 176.300 -0.803 0.000 1.070 69 M CA 2.206 57.026 55.300 -0.801 0.000 1.125 69 M CB -0.200 31.783 32.600 -1.027 0.000 1.339 69 M HN 0.178 nan 8.290 nan 0.000 0.409 70 V N -1.189 118.178 119.914 -0.911 0.000 2.490 70 V HA -0.139 3.963 4.120 -0.030 0.000 0.250 70 V C 1.958 177.497 176.094 -0.925 0.000 1.061 70 V CA 2.033 63.766 62.300 -0.944 0.000 1.064 70 V CB -1.784 29.313 31.823 -1.209 0.000 0.670 70 V HN 0.713 nan 8.190 nan 0.000 0.461 71 S N 1.044 116.083 115.700 -1.101 0.000 2.605 71 S HA 0.175 4.627 4.470 -0.030 0.000 0.217 71 S C 1.023 175.346 174.600 -0.462 0.000 0.958 71 S CA 0.149 57.672 58.200 -1.128 0.000 0.919 71 S CB -0.864 61.229 63.200 -1.844 0.000 0.780 71 S HN 1.029 nan 8.310 nan 0.000 0.507 72 S N 1.460 116.976 115.700 -0.307 0.000 2.593 72 S HA 0.324 4.776 4.470 -0.030 0.000 0.269 72 S C 1.040 175.645 174.600 0.008 0.000 1.334 72 S CA -0.774 57.383 58.200 -0.072 0.000 1.015 72 S CB 0.641 63.910 63.200 0.116 0.000 0.912 72 S HN 0.149 nan 8.310 nan 0.000 0.541 73 K N 1.182 121.609 120.400 0.046 0.000 2.211 73 K HA -0.105 4.197 4.320 -0.030 0.000 0.204 73 K C 1.995 178.657 176.600 0.104 0.000 1.047 73 K CA 1.268 57.595 56.287 0.068 0.000 0.935 73 K CB -0.430 32.101 32.500 0.052 0.000 0.728 73 K HN 0.873 nan 8.250 nan 0.000 0.452 74 Q N -0.049 119.832 119.800 0.135 0.000 2.360 74 Q HA 0.079 4.402 4.340 -0.030 0.000 0.202 74 Q C 1.378 177.548 176.000 0.283 0.000 0.915 74 Q CA 0.289 56.204 55.803 0.188 0.000 0.943 74 Q CB 0.064 28.901 28.738 0.165 0.000 1.064 74 Q HN 0.019 nan 8.270 nan 0.000 0.511 75 V N 0.246 120.285 119.914 0.209 0.000 6.561 75 V HA 0.127 4.229 4.120 -0.030 0.000 0.157 75 V C 1.692 177.936 176.094 0.250 0.000 1.389 75 V CA -0.428 61.987 62.300 0.192 0.000 1.058 75 V CB -0.286 31.456 31.823 -0.135 0.000 2.168 75 V HN 0.067 nan 8.190 nan 0.000 0.310 76 L N 0.844 122.113 121.223 0.076 0.000 2.558 76 L HA 0.214 4.536 4.340 -0.030 0.000 0.225 76 L C 2.159 179.164 176.870 0.225 0.000 1.128 76 L CA 1.021 55.967 54.840 0.176 0.000 0.868 76 L CB -0.614 41.532 42.059 0.144 0.000 1.006 76 L HN 0.735 nan 8.230 nan 0.000 0.454 77 G N -0.854 108.021 108.800 0.125 0.000 2.776 77 G HA2 -0.167 3.775 3.960 -0.030 0.000 0.209 77 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.209 77 G C 0.312 175.296 174.900 0.140 0.000 1.145 77 G CA -0.063 45.134 45.100 0.161 0.000 0.791 77 G HN 0.173 nan 8.290 nan 0.000 0.530 78 D N 0.713 121.195 120.400 0.136 0.000 2.316 78 D HA 0.166 4.788 4.640 -0.030 0.000 0.245 78 D C -0.995 175.366 176.300 0.100 0.000 1.171 78 D CA -2.318 51.749 54.000 0.110 0.000 0.856 78 D CB 2.009 42.878 40.800 0.115 0.000 1.090 78 D HN 0.050 nan 8.370 nan 0.000 0.476 79 P HA -0.096 nan 4.420 nan 0.000 0.228 79 P C 0.826 178.140 177.300 0.023 0.000 1.151 79 P CA 0.853 63.976 63.100 0.037 0.000 0.770 79 P CB 0.038 31.749 31.700 0.019 0.000 0.786 80 T N -3.697 110.894 114.554 0.062 0.000 3.122 80 T HA 0.264 4.596 4.350 -0.030 0.000 0.250 80 T C 0.326 175.156 174.700 0.216 0.000 1.067 80 T CA -0.435 61.729 62.100 0.107 0.000 0.966 80 T CB -0.456 68.481 68.868 0.115 0.000 1.002 80 T HN -0.096 nan 8.240 nan 0.000 0.542 81 L N 1.909 123.229 121.223 0.162 0.000 2.322 81 L HA 0.707 5.029 4.340 -0.030 0.000 0.281 81 L C -0.882 176.090 176.870 0.170 0.000 1.014 81 L CA -0.798 54.148 54.840 0.177 0.000 0.815 81 L CB 1.433 43.583 42.059 0.151 0.000 1.247 81 L HN -0.059 nan 8.230 nan 0.000 0.421 82 R N 2.671 123.286 120.500 0.191 0.000 2.670 82 R HA 0.793 5.115 4.340 -0.030 0.000 0.289 82 R C -0.731 175.590 176.300 0.036 0.000 0.965 82 R CA -0.403 55.772 56.100 0.125 0.000 0.899 82 R CB 1.918 32.333 30.300 0.191 0.000 1.173 82 R HN 0.866 nan 8.270 nan 0.000 0.456 83 T N -1.572 112.964 114.554 -0.030 0.000 2.843 83 T HA 0.457 4.789 4.350 -0.030 0.000 0.302 83 T C -0.966 173.627 174.700 -0.178 0.000 1.232 83 T CA -0.871 61.109 62.100 -0.201 0.000 1.009 83 T CB 2.528 71.290 68.868 -0.177 0.000 1.254 83 T HN 0.397 nan 8.240 nan 0.000 0.504 84 Q N 0.722 120.331 119.800 -0.318 0.000 2.374 84 Q HA 0.269 4.591 4.340 -0.030 0.000 0.250 84 Q C -1.639 174.212 176.000 -0.247 0.000 0.918 84 Q CA -0.529 55.169 55.803 -0.176 0.000 0.778 84 Q CB 0.909 29.555 28.738 -0.154 0.000 1.328 84 Q HN 0.902 nan 8.270 nan 0.000 0.445 85 H N 3.348 122.359 119.070 -0.098 0.000 2.923 85 H HA 0.180 4.718 4.556 -0.031 0.000 0.251 85 H C -1.020 174.311 175.328 0.005 0.000 1.741 85 H CA -0.005 55.993 56.048 -0.083 0.000 1.387 85 H CB -0.289 29.320 29.762 -0.257 0.000 1.740 85 H HN 0.360 nan 8.280 nan 0.000 0.544 86 F N 2.474 122.377 119.950 -0.078 0.000 2.471 86 F HA 0.194 4.703 4.527 -0.031 0.000 0.365 86 F C 0.035 175.837 175.800 0.005 0.000 1.095 86 F CA -0.764 57.208 58.000 -0.046 0.000 1.174 86 F CB 0.043 38.998 39.000 -0.074 0.000 1.105 86 F HN 0.305 nan 8.300 nan 0.000 0.535 87 I N 6.125 126.506 120.570 -0.315 0.000 2.371 87 I HA 0.335 4.487 4.170 -0.030 0.000 0.290 87 I C 0.853 176.792 176.117 -0.296 0.000 1.028 87 I CA 0.075 61.249 61.300 -0.210 0.000 1.345 87 I CB 0.708 38.610 38.000 -0.162 0.000 1.407 87 I HN 0.715 nan 8.210 nan 0.000 0.501 88 G N 3.840 112.581 108.800 -0.099 0.000 3.194 88 G HA2 0.491 4.434 3.960 -0.030 0.000 0.160 88 G HA3 0.491 4.434 3.960 -0.030 0.000 0.160 88 G C 0.205 175.095 174.900 -0.017 0.000 1.267 88 G CA -0.527 44.545 45.100 -0.046 0.000 0.962 88 G HN 0.719 nan 8.290 nan 0.000 0.612 89 G N -0.560 108.241 108.800 0.002 0.000 2.321 89 G HA2 0.417 4.359 3.960 -0.030 0.000 0.237 89 G HA3 0.417 4.359 3.960 -0.030 0.000 0.237 89 G C -0.425 174.431 174.900 -0.073 0.000 1.282 89 G CA 0.510 45.599 45.100 -0.019 0.000 0.886 89 G HN 0.483 nan 8.290 nan 0.000 0.528 90 T N 2.072 116.554 114.554 -0.121 0.000 2.921 90 T HA 0.595 4.927 4.350 -0.030 0.000 0.297 90 T C 0.080 174.514 174.700 -0.442 0.000 1.013 90 T CA -0.674 61.221 62.100 -0.342 0.000 0.990 90 T CB 1.618 70.290 68.868 -0.326 0.000 1.023 90 T HN 0.898 nan 8.240 nan 0.000 0.447 91 R N 1.271 121.426 120.500 -0.574 0.000 2.854 91 R HA 0.805 5.128 4.340 -0.030 0.000 0.271 91 R C -1.736 174.236 176.300 -0.546 0.000 0.994 91 R CA -1.027 54.829 56.100 -0.407 0.000 0.945 91 R CB 1.718 31.915 30.300 -0.172 0.000 1.194 91 R HN 0.532 nan 8.270 nan 0.000 0.476 92 W N 0.083 121.387 121.300 0.007 0.000 2.882 92 W HA 0.491 5.133 4.660 -0.030 0.000 0.345 92 W C -0.764 175.775 176.519 0.033 0.000 1.125 92 W CA -0.683 56.662 57.345 -0.000 0.000 1.167 92 W CB 2.166 31.606 29.460 -0.033 0.000 1.431 92 W HN 0.484 nan 8.180 nan 0.000 0.543 93 E N 1.443 121.824 120.200 0.302 0.000 2.294 93 E HA 0.143 4.475 4.350 -0.030 0.000 0.272 93 E C -1.159 175.539 176.600 0.163 0.000 0.896 93 E CA -1.112 55.408 56.400 0.201 0.000 0.802 93 E CB 2.244 32.066 29.700 0.204 0.000 1.267 93 E HN 0.253 nan 8.360 nan 0.000 0.406 94 K N 3.027 123.501 120.400 0.124 0.000 2.312 94 K HA 0.185 4.487 4.320 -0.030 0.000 0.287 94 K C 0.314 176.988 176.600 0.123 0.000 1.062 94 K CA -0.110 56.241 56.287 0.108 0.000 0.934 94 K CB 0.856 33.409 32.500 0.088 0.000 1.027 94 K HN 0.299 nan 8.250 nan 0.000 0.478 95 V N 2.522 122.523 119.914 0.145 0.000 2.500 95 V HA -0.052 4.050 4.120 -0.030 0.000 0.243 95 V C 0.639 176.806 176.094 0.122 0.000 1.039 95 V CA 1.392 63.775 62.300 0.138 0.000 1.053 95 V CB 0.216 32.135 31.823 0.161 0.000 0.695 95 V HN 0.986 nan 8.190 nan 0.000 0.463 96 S N -1.887 113.899 115.700 0.143 0.000 2.757 96 S HA 0.374 4.826 4.470 -0.030 0.000 0.285 96 S C 0.298 174.989 174.600 0.151 0.000 1.196 96 S CA -0.362 57.910 58.200 0.119 0.000 0.856 96 S CB 1.622 64.878 63.200 0.094 0.000 1.212 96 S HN -0.047 nan 8.310 nan 0.000 0.516 97 E N 1.304 121.569 120.200 0.109 0.000 2.204 97 E HA -0.023 4.309 4.350 -0.030 0.000 0.194 97 E C 0.837 177.500 176.600 0.104 0.000 0.989 97 E CA 1.782 58.243 56.400 0.102 0.000 0.824 97 E CB -0.133 29.593 29.700 0.043 0.000 0.756 97 E HN 0.680 nan 8.360 nan 0.000 0.477 98 D N -1.054 119.400 120.400 0.090 0.000 2.479 98 D HA 0.054 4.676 4.640 -0.030 0.000 0.218 98 D C -0.444 175.989 176.300 0.221 0.000 1.177 98 D CA -0.059 53.938 54.000 -0.004 0.000 0.830 98 D CB 0.095 40.848 40.800 -0.079 0.000 1.014 98 D HN 0.012 nan 8.370 nan 0.000 0.503 99 E N -0.065 120.367 120.200 0.386 0.000 2.275 99 E HA 0.573 4.905 4.350 -0.030 0.000 0.270 99 E C -1.392 175.429 176.600 0.368 0.000 0.882 99 E CA -0.909 55.737 56.400 0.410 0.000 0.758 99 E CB 3.142 32.980 29.700 0.230 0.000 1.195 99 E HN -0.135 nan 8.360 nan 0.000 0.419 100 V N 3.766 123.862 119.914 0.305 0.000 2.841 100 V HA 0.471 4.573 4.120 -0.030 0.000 0.310 100 V C -0.671 175.569 176.094 0.244 0.000 1.090 100 V CA -0.654 61.724 62.300 0.130 0.000 0.930 100 V CB 2.023 33.672 31.823 -0.290 0.000 1.014 100 V HN 0.607 nan 8.190 nan 0.000 0.425 101 I N 2.670 123.352 120.570 0.187 0.000 2.412 101 I HA 0.723 4.875 4.170 -0.030 0.000 0.296 101 I C 0.559 176.709 176.117 0.056 0.000 0.987 101 I CA -0.307 61.006 61.300 0.021 0.000 1.180 101 I CB 2.032 39.959 38.000 -0.122 0.000 1.340 101 I HN 0.743 nan 8.210 nan 0.000 0.455 102 G N 4.894 113.625 108.800 -0.114 0.000 2.530 102 G HA2 0.566 4.508 3.960 -0.030 0.000 0.316 102 G HA3 0.566 4.508 3.960 -0.030 0.000 0.316 102 G C -1.669 172.639 174.900 -0.987 0.000 1.298 102 G CA -0.266 44.546 45.100 -0.480 0.000 0.948 102 G HN 0.374 nan 8.290 nan 0.000 0.486 103 Y N 2.485 122.254 120.300 -0.887 0.000 2.369 103 Y HA 0.374 4.907 4.550 -0.029 0.000 0.337 103 Y C 0.490 175.889 175.900 -0.835 0.000 0.961 103 Y CA -0.524 57.176 58.100 -0.666 0.000 1.186 103 Y CB 1.125 39.343 38.460 -0.403 0.000 1.139 103 Y HN 0.414 nan 8.280 nan 0.000 0.494 104 H N 2.969 121.853 119.070 -0.311 0.000 2.529 104 H HA 0.287 4.825 4.556 -0.030 0.000 0.348 104 H C -0.751 174.487 175.328 -0.150 0.000 1.079 104 H CA -0.953 54.921 56.048 -0.290 0.000 1.198 104 H CB 1.649 31.164 29.762 -0.413 0.000 1.521 104 H HN 0.637 nan 8.280 nan 0.000 0.514 105 Q N 1.969 121.781 119.800 0.021 0.000 2.314 105 Q HA 0.354 4.677 4.340 -0.030 0.000 0.258 105 Q C -0.687 175.349 176.000 0.060 0.000 0.954 105 Q CA -0.391 55.438 55.803 0.042 0.000 0.890 105 Q CB 1.319 30.084 28.738 0.046 0.000 1.210 105 Q HN 0.294 nan 8.270 nan 0.000 0.410 106 L N 2.009 123.274 121.223 0.070 0.000 2.408 106 L HA 0.469 4.791 4.340 -0.030 0.000 0.268 106 L C -0.800 176.088 176.870 0.031 0.000 0.986 106 L CA -0.271 54.617 54.840 0.079 0.000 0.820 106 L CB 1.992 44.123 42.059 0.120 0.000 1.303 106 L HN 0.453 nan 8.230 nan 0.000 0.411 107 R N 3.201 123.723 120.500 0.037 0.000 2.435 107 R HA 0.639 4.961 4.340 -0.030 0.000 0.308 107 R C -1.966 174.236 176.300 -0.163 0.000 0.975 107 R CA -0.436 55.603 56.100 -0.101 0.000 0.867 107 R CB 1.555 31.848 30.300 -0.012 0.000 1.171 107 R HN 0.422 nan 8.270 nan 0.000 0.470 108 V N 6.992 126.727 119.914 -0.299 0.000 2.284 108 V HA 0.341 4.443 4.120 -0.030 0.000 0.274 108 V C -2.048 173.801 176.094 -0.409 0.000 1.023 108 V CA -1.712 60.358 62.300 -0.383 0.000 0.808 108 V CB 1.200 32.780 31.823 -0.404 0.000 1.035 108 V HN 0.656 nan 8.190 nan 0.000 0.445 109 P HA 0.369 nan 4.420 nan 0.000 0.275 109 P C -0.996 176.086 177.300 -0.363 0.000 1.227 109 P CA -0.061 62.728 63.100 -0.518 0.000 0.781 109 P CB 0.982 32.180 31.700 -0.837 0.000 0.906 110 H N 0.017 119.162 119.070 0.126 0.000 2.679 110 H HA 0.548 5.086 4.556 -0.030 0.000 0.360 110 H C -0.392 174.965 175.328 0.049 0.000 1.105 110 H CA -0.444 55.643 56.048 0.065 0.000 1.196 110 H CB 2.118 31.912 29.762 0.053 0.000 1.636 110 H HN 0.336 nan 8.280 nan 0.000 0.531 111 Q N 2.216 122.064 119.800 0.079 0.000 2.263 111 Q HA 0.427 4.750 4.340 -0.030 0.000 0.266 111 Q C -1.148 174.780 176.000 -0.121 0.000 1.002 111 Q CA -0.777 54.974 55.803 -0.087 0.000 0.790 111 Q CB 1.434 30.083 28.738 -0.148 0.000 1.272 111 Q HN 0.591 nan 8.270 nan 0.000 0.435 112 R N 2.290 122.668 120.500 -0.204 0.000 2.474 112 R HA 0.490 4.812 4.340 -0.030 0.000 0.295 112 R C -1.114 175.024 176.300 -0.270 0.000 0.980 112 R CA -0.409 55.626 56.100 -0.109 0.000 0.934 112 R CB 1.146 31.397 30.300 -0.082 0.000 1.101 112 R HN 0.501 nan 8.270 nan 0.000 0.469 113 Y N 0.381 120.666 120.300 -0.025 0.000 2.587 113 Y HA 0.212 4.743 4.550 -0.031 0.000 0.337 113 Y C 1.400 177.288 175.900 -0.020 0.000 1.065 113 Y CA -0.904 57.181 58.100 -0.024 0.000 1.126 113 Y CB 1.242 39.691 38.460 -0.020 0.000 1.279 113 Y HN 0.469 nan 8.280 nan 0.000 0.489 114 K N 0.099 120.585 120.400 0.144 0.000 2.032 114 K HA -0.147 4.155 4.320 -0.030 0.000 0.209 114 K C -0.745 175.899 176.600 0.073 0.000 1.048 114 K CA 2.283 58.615 56.287 0.074 0.000 0.927 114 K CB -0.020 32.513 32.500 0.054 0.000 0.712 114 K HN 0.939 nan 8.250 nan 0.000 0.441 115 D N -3.718 116.733 120.400 0.085 0.000 2.692 115 D HA -0.021 4.601 4.640 -0.030 0.000 0.303 115 D C 0.303 176.613 176.300 0.016 0.000 1.278 115 D CA -0.295 53.732 54.000 0.046 0.000 0.852 115 D CB 0.694 41.509 40.800 0.025 0.000 1.375 115 D HN -0.008 nan 8.370 nan 0.000 0.453 116 T N -3.385 111.162 114.554 -0.010 0.000 3.052 116 T HA -0.160 4.172 4.350 -0.030 0.000 0.270 116 T C 1.584 176.238 174.700 -0.076 0.000 1.147 116 T CA 1.652 63.722 62.100 -0.050 0.000 1.089 116 T CB -1.167 67.681 68.868 -0.033 0.000 0.875 116 T HN 0.634 nan 8.240 nan 0.000 0.541 117 T N -0.405 114.118 114.554 -0.051 0.000 2.995 117 T HA -0.001 4.331 4.350 -0.030 0.000 0.269 117 T C 1.359 176.001 174.700 -0.096 0.000 1.091 117 T CA 0.709 62.777 62.100 -0.053 0.000 1.128 117 T CB -0.595 68.261 68.868 -0.020 0.000 0.891 117 T HN 0.335 nan 8.240 nan 0.000 0.492 118 M N -0.363 119.148 119.600 -0.148 0.000 2.751 118 M HA -0.184 4.279 4.480 -0.030 0.000 0.199 118 M C 0.498 176.760 176.300 -0.063 0.000 0.550 118 M CA 0.888 55.979 55.300 -0.350 0.000 0.640 118 M CB -2.301 29.988 32.600 -0.519 0.000 2.351 118 M HN 0.488 nan 8.290 nan 0.000 0.613 119 K N 0.276 120.709 120.400 0.055 0.000 2.361 119 K HA 0.187 4.489 4.320 -0.030 0.000 0.194 119 K C 0.698 177.375 176.600 0.128 0.000 1.032 119 K CA 0.370 56.706 56.287 0.083 0.000 1.048 119 K CB 0.684 33.205 32.500 0.035 0.000 0.842 119 K HN 0.507 nan 8.250 nan 0.000 0.526 120 E N 1.288 121.602 120.200 0.190 0.000 2.260 120 E HA 0.174 4.506 4.350 -0.030 0.000 0.266 120 E C -1.369 175.263 176.600 0.053 0.000 0.887 120 E CA -0.525 55.937 56.400 0.104 0.000 0.777 120 E CB 1.677 31.409 29.700 0.053 0.000 1.205 120 E HN -0.215 nan 8.360 nan 0.000 0.414 121 V N 4.241 124.088 119.914 -0.112 0.000 2.488 121 V HA 0.116 4.218 4.120 -0.030 0.000 0.277 121 V C 1.219 177.188 176.094 -0.208 0.000 1.046 121 V CA 0.564 62.656 62.300 -0.348 0.000 0.986 121 V CB 1.121 32.709 31.823 -0.392 0.000 0.989 121 V HN 0.952 nan 8.190 nan 0.000 0.475 122 T N 1.041 115.472 114.554 -0.204 0.000 2.990 122 T HA 0.401 4.733 4.350 -0.030 0.000 0.250 122 T C 0.226 174.846 174.700 -0.134 0.000 1.041 122 T CA 0.058 62.083 62.100 -0.125 0.000 1.010 122 T CB 0.421 69.246 68.868 -0.073 0.000 1.003 122 T HN 0.443 nan 8.240 nan 0.000 0.499 123 M N 0.413 119.904 119.600 -0.183 0.000 2.490 123 M HA 0.480 4.942 4.480 -0.030 0.000 0.286 123 M C -2.345 173.834 176.300 -0.201 0.000 1.185 123 M CA -0.550 54.653 55.300 -0.163 0.000 0.912 123 M CB 2.389 34.913 32.600 -0.126 0.000 1.744 123 M HN -0.058 nan 8.290 nan 0.000 0.494 124 K N 1.120 121.401 120.400 -0.198 0.000 2.435 124 K HA 0.895 5.197 4.320 -0.030 0.000 0.251 124 K C -0.928 175.628 176.600 -0.074 0.000 0.954 124 K CA -1.006 55.145 56.287 -0.226 0.000 0.820 124 K CB 2.601 34.726 32.500 -0.625 0.000 1.292 124 K HN 0.807 nan 8.250 nan 0.000 0.436 125 G N 1.833 110.662 108.800 0.048 0.000 2.269 125 G HA2 0.245 4.187 3.960 -0.030 0.000 0.297 125 G HA3 0.245 4.187 3.960 -0.030 0.000 0.297 125 G C -1.812 173.363 174.900 0.458 0.000 1.340 125 G CA -0.586 44.644 45.100 0.217 0.000 1.240 125 G HN 0.651 nan 8.290 nan 0.000 0.596 126 H N 1.325 120.528 119.070 0.222 0.000 2.551 126 H HA 0.624 5.162 4.556 -0.031 0.000 0.321 126 H C 0.417 175.438 175.328 -0.511 0.000 1.028 126 H CA -0.622 55.382 56.048 -0.074 0.000 1.215 126 H CB 2.070 31.782 29.762 -0.083 0.000 1.414 126 H HN 0.718 nan 8.280 nan 0.000 0.480 127 A N 3.229 125.701 122.820 -0.580 0.000 2.363 127 A HA 0.283 4.585 4.320 -0.030 0.000 0.270 127 A C -0.731 176.330 177.584 -0.872 0.000 1.121 127 A CA -0.514 50.972 52.037 -0.919 0.000 0.800 127 A CB -0.042 18.244 19.000 -1.190 0.000 1.052 127 A HN 0.798 nan 8.150 nan 0.000 0.493 128 H N 0.759 119.521 119.070 -0.513 0.000 2.587 128 H HA 0.612 5.150 4.556 -0.029 0.000 0.325 128 H C -0.122 175.086 175.328 -0.199 0.000 1.012 128 H CA 0.055 55.869 56.048 -0.390 0.000 1.213 128 H CB 1.662 31.023 29.762 -0.669 0.000 1.431 128 H HN 0.607 nan 8.280 nan 0.000 0.492 129 S N 2.041 117.733 115.700 -0.013 0.000 2.595 129 S HA 0.828 5.280 4.470 -0.030 0.000 0.281 129 S C -1.152 173.491 174.600 0.071 0.000 1.117 129 S CA -0.654 57.569 58.200 0.039 0.000 0.873 129 S CB 1.098 64.313 63.200 0.025 0.000 1.108 129 S HN 0.734 nan 8.310 nan 0.000 0.477 130 A N 3.227 126.098 122.820 0.084 0.000 2.285 130 A HA 0.563 4.865 4.320 -0.030 0.000 0.310 130 A C -0.419 177.206 177.584 0.070 0.000 1.266 130 A CA -0.692 51.391 52.037 0.076 0.000 0.832 130 A CB 0.065 19.117 19.000 0.087 0.000 1.163 130 A HN 0.839 nan 8.150 nan 0.000 0.499 131 N N 1.848 120.567 118.700 0.031 0.000 2.430 131 N HA 0.462 5.184 4.740 -0.030 0.000 0.292 131 N C -1.234 174.169 175.510 -0.179 0.000 1.051 131 N CA -0.404 52.647 53.050 0.001 0.000 0.917 131 N CB 1.900 40.406 38.487 0.032 0.000 1.164 131 N HN 0.673 nan 8.380 nan 0.000 0.484 132 L N 3.370 124.442 121.223 -0.250 0.000 2.305 132 L HA 0.403 4.725 4.340 -0.030 0.000 0.284 132 L C -0.947 175.567 176.870 -0.593 0.000 1.013 132 L CA -0.603 53.837 54.840 -0.668 0.000 0.819 132 L CB 0.648 42.240 42.059 -0.778 0.000 1.227 132 L HN 0.590 nan 8.230 nan 0.000 0.417 133 H N 4.498 123.076 119.070 -0.820 0.000 2.495 133 H HA 0.336 4.875 4.556 -0.028 0.000 0.348 133 H C -1.268 173.447 175.328 -1.021 0.000 1.113 133 H CA -0.885 54.647 56.048 -0.860 0.000 1.195 133 H CB 1.653 31.071 29.762 -0.575 0.000 1.521 133 H HN 0.529 nan 8.280 nan 0.000 0.509 134 W N 3.020 123.886 121.300 -0.724 0.000 2.469 134 W HA 0.234 4.875 4.660 -0.031 0.000 0.320 134 W C -1.075 174.988 176.519 -0.760 0.000 1.086 134 W CA -0.579 56.437 57.345 -0.549 0.000 1.211 134 W CB 0.901 30.121 29.460 -0.400 0.000 1.298 134 W HN 0.551 nan 8.180 nan 0.000 0.525 135 Y N 1.437 121.820 120.300 0.139 0.000 2.425 135 Y HA 0.380 4.913 4.550 -0.029 0.000 0.344 135 Y C 0.076 176.198 175.900 0.368 0.000 0.969 135 Y CA -1.048 57.164 58.100 0.186 0.000 1.052 135 Y CB 2.068 40.607 38.460 0.132 0.000 1.215 135 Y HN 0.126 nan 8.280 nan 0.000 0.451 136 K N 2.180 122.881 120.400 0.501 0.000 2.378 136 K HA 0.376 4.678 4.320 -0.030 0.000 0.252 136 K C -1.084 175.610 176.600 0.157 0.000 0.931 136 K CA -1.156 55.331 56.287 0.333 0.000 0.794 136 K CB 2.535 35.102 32.500 0.111 0.000 1.181 136 K HN 0.461 nan 8.250 nan 0.000 0.425 137 K N 4.283 124.487 120.400 -0.326 0.000 2.262 137 K HA 0.320 4.622 4.320 -0.030 0.000 0.282 137 K C -0.972 175.409 176.600 -0.366 0.000 1.066 137 K CA -0.283 55.536 56.287 -0.781 0.000 0.901 137 K CB 0.369 31.941 32.500 -1.547 0.000 1.089 137 K HN 0.514 nan 8.250 nan 0.000 0.476 138 I N 4.382 124.808 120.570 -0.240 0.000 2.410 138 I HA 0.135 4.287 4.170 -0.030 0.000 0.286 138 I C -0.626 175.412 176.117 -0.132 0.000 1.009 138 I CA -0.710 60.505 61.300 -0.141 0.000 1.111 138 I CB 1.781 39.740 38.000 -0.068 0.000 1.262 138 I HN 0.738 nan 8.210 nan 0.000 0.443 139 D N 5.106 125.432 120.400 -0.123 0.000 2.723 139 D HA -0.179 4.443 4.640 -0.030 0.000 0.236 139 D C 1.122 177.349 176.300 -0.122 0.000 1.138 139 D CA 1.573 55.514 54.000 -0.098 0.000 0.676 139 D CB -1.095 39.668 40.800 -0.062 0.000 1.069 139 D HN 1.169 nan 8.370 nan 0.000 0.430 140 G N -1.976 106.712 108.800 -0.186 0.000 2.155 140 G HA2 -0.271 3.671 3.960 -0.030 0.000 0.257 140 G HA3 -0.271 3.671 3.960 -0.030 0.000 0.257 140 G C 0.278 175.034 174.900 -0.240 0.000 0.983 140 G CA 0.446 45.417 45.100 -0.216 0.000 0.676 140 G HN 0.700 nan 8.290 nan 0.000 0.528 141 V N -0.362 119.409 119.914 -0.238 0.000 2.588 141 V HA 0.590 4.692 4.120 -0.030 0.000 0.304 141 V C 0.075 176.070 176.094 -0.164 0.000 1.042 141 V CA -1.138 61.072 62.300 -0.150 0.000 0.877 141 V CB 1.440 33.238 31.823 -0.041 0.000 0.996 141 V HN 0.310 nan 8.190 nan 0.000 0.425 142 W N 5.099 126.396 121.300 -0.004 0.000 2.368 142 W HA 0.422 5.064 4.660 -0.031 0.000 0.316 142 W C 0.451 177.026 176.519 0.094 0.000 1.375 142 W CA -0.271 57.089 57.345 0.025 0.000 1.261 142 W CB 0.695 30.125 29.460 -0.050 0.000 1.298 142 W HN 0.307 nan 8.180 nan 0.000 0.539 143 K N 3.813 124.456 120.400 0.405 0.000 2.267 143 K HA 0.386 4.688 4.320 -0.030 0.000 0.246 143 K C -1.072 175.777 176.600 0.415 0.000 0.954 143 K CA -1.405 55.083 56.287 0.336 0.000 0.824 143 K CB 1.441 34.054 32.500 0.189 0.000 1.167 143 K HN 0.317 nan 8.250 nan 0.000 0.431 144 F N 1.566 121.637 119.950 0.202 0.000 2.471 144 F HA 0.257 4.764 4.527 -0.032 0.000 0.365 144 F C 0.538 176.266 175.800 -0.119 0.000 1.095 144 F CA -0.151 57.855 58.000 0.009 0.000 1.174 144 F CB 0.548 39.517 39.000 -0.051 0.000 1.105 144 F HN 0.648 nan 8.300 nan 0.000 0.535 145 A N 4.657 127.066 122.820 -0.685 0.000 2.535 145 A HA 0.676 4.978 4.320 -0.030 0.000 0.273 145 A C 0.637 177.812 177.584 -0.682 0.000 1.267 145 A CA 0.324 52.054 52.037 -0.511 0.000 0.940 145 A CB -0.835 18.026 19.000 -0.232 0.000 1.101 145 A HN 1.438 nan 8.150 nan 0.000 0.521 146 G N -0.740 107.269 108.800 -1.319 0.000 2.347 146 G HA2 0.444 4.386 3.960 -0.030 0.000 0.477 146 G HA3 0.444 4.386 3.960 -0.030 0.000 0.477 146 G C -1.105 173.354 174.900 -0.736 0.000 1.349 146 G CA -0.345 44.269 45.100 -0.809 0.000 1.000 146 G HN 1.412 nan 8.290 nan 0.000 0.605 147 L N -2.646 118.450 121.223 -0.212 0.000 2.465 147 L HA 0.982 5.304 4.340 -0.030 0.000 0.257 147 L C -0.847 176.052 176.870 0.049 0.000 0.988 147 L CA -1.183 53.530 54.840 -0.212 0.000 0.827 147 L CB 2.590 44.566 42.059 -0.139 0.000 1.397 147 L HN 0.754 nan 8.230 nan 0.000 0.410 148 K N 3.130 123.478 120.400 -0.087 0.000 2.626 148 K HA 0.516 4.819 4.320 -0.030 0.000 0.223 148 K C -2.812 173.856 176.600 0.113 0.000 0.992 148 K CA -1.517 54.815 56.287 0.076 0.000 1.024 148 K CB 1.794 34.263 32.500 -0.051 0.000 1.225 148 K HN 0.510 nan 8.250 nan 0.000 0.498 149 P HA 0.188 nan 4.420 nan 0.000 0.281 149 P C -1.109 176.300 177.300 0.182 0.000 1.249 149 P CA -0.257 62.960 63.100 0.195 0.000 0.810 149 P CB 1.204 33.026 31.700 0.202 0.000 1.008 150 D N 2.346 122.834 120.400 0.145 0.000 2.378 150 D HA 0.279 4.901 4.640 -0.030 0.000 0.265 150 D C -0.467 175.916 176.300 0.139 0.000 1.229 150 D CA -0.461 53.631 54.000 0.154 0.000 0.914 150 D CB -0.371 40.511 40.800 0.137 0.000 1.140 150 D HN 0.171 nan 8.370 nan 0.000 0.516 151 I N 3.758 124.418 120.570 0.150 0.000 2.406 151 I HA 0.124 4.276 4.170 -0.030 0.000 0.293 151 I C 1.542 177.766 176.117 0.179 0.000 1.101 151 I CA -0.344 61.025 61.300 0.113 0.000 1.334 151 I CB 0.775 38.840 38.000 0.109 0.000 1.421 151 I HN 0.096 nan 8.210 nan 0.000 0.513 152 R N 6.423 127.039 120.500 0.194 0.000 2.073 152 R HA 0.025 4.347 4.340 -0.030 0.000 0.229 152 R C -0.258 176.306 176.300 0.440 0.000 1.120 152 R CA 1.240 57.521 56.100 0.301 0.000 0.967 152 R CB 0.101 30.622 30.300 0.370 0.000 0.862 152 R HN 0.802 nan 8.270 nan 0.000 0.436 153 W N -3.081 118.308 121.300 0.148 0.000 2.982 153 W HA 0.616 5.258 4.660 -0.029 0.000 0.344 153 W C -1.070 175.605 176.519 0.261 0.000 1.215 153 W CA -1.069 56.376 57.345 0.167 0.000 1.182 153 W CB 0.274 29.788 29.460 0.091 0.000 1.437 153 W HN 0.017 nan 8.180 nan 0.000 0.570 154 G N 0.726 109.725 108.800 0.331 0.000 2.591 154 G HA2 0.469 4.411 3.960 -0.030 0.000 0.306 154 G HA3 0.469 4.411 3.960 -0.030 0.000 0.306 154 G C -1.770 173.258 174.900 0.212 0.000 1.334 154 G CA -0.753 44.396 45.100 0.082 0.000 0.981 154 G HN 0.548 nan 8.290 nan 0.000 0.491 155 E N 0.853 121.077 120.200 0.040 0.000 2.313 155 E HA 0.555 4.887 4.350 -0.030 0.000 0.272 155 E C 0.027 176.578 176.600 -0.082 0.000 1.038 155 E CA -0.297 56.094 56.400 -0.015 0.000 0.863 155 E CB 0.601 30.256 29.700 -0.075 0.000 1.060 155 E HN 0.371 nan 8.360 nan 0.000 0.402 156 F N 1.014 120.969 119.950 0.008 0.000 2.183 156 F HA -0.342 4.167 4.527 -0.030 0.000 0.318 156 F C 0.749 176.554 175.800 0.008 0.000 0.287 156 F CA 1.038 59.006 58.000 -0.055 0.000 0.912 156 F CB -0.797 38.071 39.000 -0.220 0.000 4.135 156 F HN 0.571 nan 8.300 nan 0.000 0.137 157 D N 0.537 121.070 120.400 0.221 0.000 3.179 157 D HA 0.164 4.787 4.640 -0.030 0.000 0.267 157 D C 1.091 177.441 176.300 0.083 0.000 1.348 157 D CA -0.087 53.980 54.000 0.112 0.000 0.897 157 D CB -0.405 40.419 40.800 0.040 0.000 1.062 157 D HN 0.298 nan 8.370 nan 0.000 0.494 158 F N 2.513 122.480 119.950 0.028 0.000 2.126 158 F HA -0.248 4.263 4.527 -0.028 0.000 0.299 158 F C 2.055 177.859 175.800 0.007 0.000 1.096 158 F CA 1.624 59.619 58.000 -0.009 0.000 1.255 158 F CB 0.129 39.150 39.000 0.035 0.000 0.997 158 F HN 0.138 nan 8.300 nan 0.000 0.479 159 D N 0.238 120.566 120.400 -0.120 0.000 2.158 159 D HA -0.274 4.348 4.640 -0.030 0.000 0.197 159 D C 1.943 178.113 176.300 -0.217 0.000 0.995 159 D CA 1.653 55.556 54.000 -0.160 0.000 0.846 159 D CB -0.853 39.949 40.800 0.004 0.000 0.941 159 D HN 0.397 nan 8.370 nan 0.000 0.456 160 R N -0.386 120.008 120.500 -0.177 0.000 2.276 160 R HA 0.141 4.463 4.340 -0.030 0.000 0.196 160 R C 2.390 178.549 176.300 -0.236 0.000 0.961 160 R CA -0.239 55.767 56.100 -0.157 0.000 1.024 160 R CB 0.158 30.402 30.300 -0.095 0.000 0.940 160 R HN 0.207 nan 8.270 nan 0.000 0.480 161 I N 0.321 120.656 120.570 -0.392 0.000 2.163 161 I HA -0.248 3.904 4.170 -0.030 0.000 0.243 161 I C 1.013 176.747 176.117 -0.638 0.000 1.085 161 I CA 1.789 62.744 61.300 -0.575 0.000 1.347 161 I CB -0.386 37.107 38.000 -0.845 0.000 1.044 161 I HN 0.050 nan 8.210 nan 0.000 0.408 162 F N 0.845 120.638 119.950 -0.261 0.000 2.925 162 F HA 0.225 4.734 4.527 -0.031 0.000 0.302 162 F C 1.809 177.547 175.800 -0.104 0.000 1.189 162 F CA -0.524 57.405 58.000 -0.119 0.000 1.346 162 F CB -0.636 38.351 39.000 -0.021 0.000 0.954 162 F HN 0.068 nan 8.300 nan 0.000 0.506 163 E N 0.396 120.595 120.200 -0.003 0.000 2.086 163 E HA -0.243 4.089 4.350 -0.030 0.000 0.200 163 E C 1.248 177.857 176.600 0.015 0.000 1.012 163 E CA 1.963 58.353 56.400 -0.017 0.000 0.812 163 E CB 0.116 29.791 29.700 -0.041 0.000 0.743 163 E HN 0.363 nan 8.360 nan 0.000 0.453 164 D N -0.815 119.610 120.400 0.041 0.000 2.123 164 D HA -0.079 4.543 4.640 -0.030 0.000 0.200 164 D C 1.880 178.216 176.300 0.060 0.000 0.976 164 D CA 1.226 55.247 54.000 0.036 0.000 0.831 164 D CB -0.691 40.131 40.800 0.037 0.000 0.974 164 D HN 0.269 nan 8.370 nan 0.000 0.469 165 G N 0.638 109.539 108.800 0.168 0.000 2.418 165 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.217 165 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.217 165 G C 1.692 176.724 174.900 0.221 0.000 1.158 165 G CA 0.399 45.652 45.100 0.255 0.000 0.771 165 G HN 0.207 nan 8.290 nan 0.000 0.545 166 R N 0.265 120.829 120.500 0.107 0.000 2.092 166 R HA -0.004 4.318 4.340 -0.030 0.000 0.231 166 R C 2.518 178.815 176.300 -0.004 0.000 1.119 166 R CA 1.273 57.360 56.100 -0.023 0.000 0.970 166 R CB -0.209 29.977 30.300 -0.190 0.000 0.864 166 R HN 0.487 nan 8.270 nan 0.000 0.440 167 E N -0.286 119.905 120.200 -0.014 0.000 2.015 167 E HA -0.130 4.202 4.350 -0.030 0.000 0.191 167 E C 1.995 178.562 176.600 -0.055 0.000 0.991 167 E CA 1.708 58.088 56.400 -0.033 0.000 0.802 167 E CB -0.090 29.586 29.700 -0.039 0.000 0.759 167 E HN 0.252 nan 8.360 nan 0.000 0.447 168 T N 1.026 115.507 114.554 -0.122 0.000 2.607 168 T HA -0.172 4.160 4.350 -0.030 0.000 0.267 168 T C 1.554 176.052 174.700 -0.338 0.000 1.049 168 T CA 1.520 63.434 62.100 -0.310 0.000 1.162 168 T CB -0.424 68.113 68.868 -0.551 0.000 0.863 168 T HN 0.080 nan 8.240 nan 0.000 0.424 169 F N 0.841 120.860 119.950 0.114 0.000 2.710 169 F HA 0.321 4.856 4.527 0.013 0.000 0.298 169 F C 2.382 178.354 175.800 0.287 0.000 1.137 169 F CA 0.040 58.178 58.000 0.231 0.000 1.444 169 F CB -0.366 38.783 39.000 0.248 0.000 1.111 169 F HN 0.235 nan 8.300 nan 0.000 0.580 170 G N -1.470 107.486 108.800 0.260 0.000 3.088 170 G HA2 -0.002 3.940 3.960 -0.030 0.000 0.217 170 G HA3 -0.002 3.940 3.960 -0.030 0.000 0.217 170 G C 0.002 174.944 174.900 0.070 0.000 1.159 170 G CA -0.080 45.120 45.100 0.166 0.000 0.760 170 G HN 0.198 nan 8.290 nan 0.000 0.550 171 D N 0.370 120.799 120.400 0.048 0.000 2.689 171 D HA -0.109 4.513 4.640 -0.030 0.000 0.237 171 D C 0.561 176.857 176.300 -0.007 0.000 1.148 171 D CA 0.963 54.967 54.000 0.007 0.000 0.656 171 D CB -0.345 40.458 40.800 0.006 0.000 1.050 171 D HN 0.265 nan 8.370 nan 0.000 0.426 172 K N 0.000 120.392 120.400 -0.013 0.000 2.780 172 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 172 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 172 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543