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 2hy1_1_A DATA FIRST_RESID 10 DATA SEQUENCE PRPDYVLLHI SDTHLIXXXX XXXXXXDADD RLGELLEQLN QSGLRPDAIV DATA SEQUENCE FTGDLADKGE PAAYRKLRGL VEPFAAQLGA ELVWVMGNHD DRAELRKFLL DATA SEQUENCE DEAPSMAPLD RVCMIDGLRI IVLDTSVPGH HHGEIRASQL GWLAEELATP DATA SEQUENCE APDGTILALH HPPIPSVLDM AVTVELRDQA ALGRVLRGTD VRAILAGHLH DATA SEQUENCE YSTNATFVGI PVSVASATCX XXXXXXXXXX XXXXXXXXGC NLVHVYPDTV DATA SEQUENCE VHSVIP 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.428 177.300 0.213 0.000 1.155 10 P CA 0.000 63.180 63.100 0.133 0.000 0.800 10 P CB 0.000 31.771 31.700 0.119 0.000 0.726 11 R N 2.935 123.516 120.500 0.135 0.000 2.234 11 R HA 0.449 4.835 4.340 0.077 0.000 0.324 11 R C -1.957 174.326 176.300 -0.028 0.000 1.054 11 R CA -1.395 54.737 56.100 0.054 0.000 0.912 11 R CB 0.667 30.964 30.300 -0.004 0.000 1.030 11 R HN 0.418 nan 8.270 nan 0.000 0.455 12 P HA 0.085 nan 4.420 nan 0.000 0.272 12 P C -0.177 176.899 177.300 -0.373 0.000 1.240 12 P CA -0.347 62.356 63.100 -0.661 0.000 0.791 12 P CB 0.977 32.265 31.700 -0.686 0.000 0.978 13 D N -0.718 119.451 120.400 -0.386 0.000 2.162 13 D HA -0.024 4.662 4.640 0.077 0.000 0.203 13 D C 0.153 175.931 176.300 -0.870 0.000 0.967 13 D CA 1.791 55.466 54.000 -0.543 0.000 0.840 13 D CB -0.122 40.415 40.800 -0.439 0.000 0.972 13 D HN 0.446 nan 8.370 nan 0.000 0.482 14 Y N -1.163 119.033 120.300 -0.173 0.000 2.562 14 Y HA 0.457 5.052 4.550 0.074 0.000 0.345 14 Y C -0.469 175.297 175.900 -0.224 0.000 1.045 14 Y CA -1.121 56.883 58.100 -0.160 0.000 1.028 14 Y CB 2.170 40.558 38.460 -0.121 0.000 1.297 14 Y HN -0.440 nan 8.280 nan 0.000 0.463 15 V N 4.228 124.104 119.914 -0.062 0.000 2.487 15 V HA 0.535 4.702 4.120 0.077 0.000 0.298 15 V C -0.591 175.425 176.094 -0.131 0.000 1.028 15 V CA -0.776 61.390 62.300 -0.222 0.000 0.860 15 V CB 1.532 33.179 31.823 -0.293 0.000 0.991 15 V HN 0.548 nan 8.190 nan 0.000 0.427 16 L N 4.711 125.847 121.223 -0.145 0.000 2.341 16 L HA 0.652 5.038 4.340 0.077 0.000 0.267 16 L C -1.106 175.720 176.870 -0.072 0.000 1.009 16 L CA -0.941 53.845 54.840 -0.089 0.000 0.819 16 L CB 2.035 44.051 42.059 -0.071 0.000 1.323 16 L HN 0.335 nan 8.230 nan 0.000 0.425 17 L N 1.626 122.820 121.223 -0.049 0.000 2.296 17 L HA 0.385 4.772 4.340 0.077 0.000 0.286 17 L C -0.418 176.434 176.870 -0.030 0.000 1.023 17 L CA 0.004 54.824 54.840 -0.033 0.000 0.812 17 L CB 0.938 42.983 42.059 -0.023 0.000 1.223 17 L HN 0.505 nan 8.230 nan 0.000 0.421 18 H N 5.485 124.479 119.070 -0.127 0.000 2.685 18 H HA 0.563 5.161 4.556 0.069 0.000 0.307 18 H C -1.059 174.151 175.328 -0.196 0.000 1.017 18 H CA -0.669 55.297 56.048 -0.138 0.000 1.237 18 H CB 0.823 30.565 29.762 -0.035 0.000 1.409 18 H HN 0.537 nan 8.280 nan 0.000 0.488 19 I N 3.080 123.528 120.570 -0.204 0.000 2.693 19 I HA 0.334 4.551 4.170 0.077 0.000 0.303 19 I C -0.154 175.881 176.117 -0.137 0.000 1.025 19 I CA -0.670 60.422 61.300 -0.347 0.000 1.086 19 I CB 2.140 39.709 38.000 -0.719 0.000 1.268 19 I HN 0.412 nan 8.210 nan 0.000 0.440 20 S N 1.590 117.251 115.700 -0.065 0.000 2.570 20 S HA 0.365 4.882 4.470 0.077 0.000 0.270 20 S C -1.539 173.104 174.600 0.071 0.000 1.149 20 S CA -0.511 57.733 58.200 0.072 0.000 0.837 20 S CB 1.193 64.403 63.200 0.016 0.000 1.124 20 S HN 0.781 nan 8.310 nan 0.000 0.465 21 D N 1.067 121.551 120.400 0.140 0.000 2.737 21 D HA -0.138 4.548 4.640 0.077 0.000 0.238 21 D C 1.124 177.531 176.300 0.179 0.000 1.157 21 D CA 1.308 55.387 54.000 0.131 0.000 0.694 21 D CB -1.124 39.600 40.800 -0.127 0.000 1.021 21 D HN 0.589 nan 8.370 nan 0.000 0.420 22 T N -3.897 110.755 114.554 0.163 0.000 2.942 22 T HA -0.195 4.202 4.350 0.077 0.000 0.265 22 T C 0.959 175.752 174.700 0.154 0.000 1.062 22 T CA 0.941 63.132 62.100 0.151 0.000 1.139 22 T CB -0.081 68.891 68.868 0.174 0.000 0.883 22 T HN 0.599 nan 8.240 nan 0.000 0.468 23 H N 1.400 120.459 119.070 -0.019 0.000 2.692 23 H HA -0.096 4.506 4.556 0.076 0.000 0.316 23 H C -0.423 174.861 175.328 -0.073 0.000 1.176 23 H CA 0.324 56.333 56.048 -0.066 0.000 1.142 23 H CB -1.969 27.749 29.762 -0.074 0.000 1.475 23 H HN 0.477 nan 8.280 nan 0.000 0.423 24 L N 1.347 122.546 121.223 -0.041 0.000 2.426 24 L HA 0.255 4.642 4.340 0.077 0.000 0.271 24 L C 1.533 178.335 176.870 -0.112 0.000 1.169 24 L CA 0.229 55.026 54.840 -0.073 0.000 0.836 24 L CB 0.598 42.590 42.059 -0.110 0.000 1.112 24 L HN 0.248 nan 8.230 nan 0.000 0.465 37 A N 2.781 125.602 122.820 0.000 0.000 2.015 37 A HA -0.131 4.236 4.320 0.077 0.000 0.219 37 A C 1.572 179.161 177.584 0.008 0.000 1.163 37 A CA 1.385 53.428 52.037 0.010 0.000 0.646 37 A CB 0.048 19.062 19.000 0.024 0.000 0.806 37 A HN 0.478 nan 8.150 nan 0.000 0.448 38 D N 0.484 120.883 120.400 -0.002 0.000 2.097 38 D HA -0.122 4.564 4.640 0.077 0.000 0.195 38 D C 1.313 177.612 176.300 -0.000 0.000 0.989 38 D CA 1.535 55.533 54.000 -0.004 0.000 0.827 38 D CB -0.442 40.352 40.800 -0.010 0.000 0.966 38 D HN 0.369 nan 8.370 nan 0.000 0.456 39 D N 0.211 120.610 120.400 -0.002 0.000 2.097 39 D HA -0.090 4.596 4.640 0.077 0.000 0.195 39 D C 2.175 178.474 176.300 -0.002 0.000 0.989 39 D CA 0.668 54.667 54.000 -0.001 0.000 0.827 39 D CB -0.015 40.784 40.800 -0.002 0.000 0.966 39 D HN 0.007 nan 8.370 nan 0.000 0.456 40 R N 0.151 120.651 120.500 -0.001 0.000 2.083 40 R HA -0.110 4.277 4.340 0.077 0.000 0.237 40 R C 2.285 178.582 176.300 -0.003 0.000 1.137 40 R CA 0.543 56.642 56.100 -0.002 0.000 0.951 40 R CB -1.105 29.195 30.300 0.001 0.000 0.851 40 R HN 0.262 nan 8.270 nan 0.000 0.434 41 L N 0.344 121.570 121.223 0.006 0.000 2.072 41 L HA 0.050 4.437 4.340 0.077 0.000 0.205 41 L C 2.160 179.016 176.870 -0.024 0.000 1.079 41 L CA 2.108 56.953 54.840 0.007 0.000 0.752 41 L CB -1.107 40.979 42.059 0.045 0.000 0.906 41 L HN 0.221 nan 8.230 nan 0.000 0.436 42 G N -0.926 107.865 108.800 -0.014 0.000 2.476 42 G HA2 -0.294 3.712 3.960 0.077 0.000 0.218 42 G HA3 -0.294 3.712 3.960 0.077 0.000 0.218 42 G C 1.455 176.341 174.900 -0.023 0.000 1.164 42 G CA 0.926 46.015 45.100 -0.018 0.000 0.768 42 G HN 0.529 nan 8.290 nan 0.000 0.560 43 E N -0.406 119.785 120.200 -0.015 0.000 2.110 43 E HA -0.096 4.300 4.350 0.077 0.000 0.193 43 E C 2.385 178.973 176.600 -0.021 0.000 0.988 43 E CA 0.707 57.100 56.400 -0.010 0.000 0.804 43 E CB -0.146 29.551 29.700 -0.005 0.000 0.745 43 E HN 0.361 nan 8.360 nan 0.000 0.458 44 L N 0.847 122.046 121.223 -0.040 0.000 2.005 44 L HA -0.160 4.226 4.340 0.077 0.000 0.207 44 L C 2.044 178.853 176.870 -0.101 0.000 1.072 44 L CA 1.544 56.348 54.840 -0.059 0.000 0.744 44 L CB -0.304 41.713 42.059 -0.070 0.000 0.895 44 L HN 0.107 nan 8.230 nan 0.000 0.433 45 L N -0.592 120.515 121.223 -0.193 0.000 2.046 45 L HA -0.235 4.152 4.340 0.077 0.000 0.208 45 L C 2.597 179.435 176.870 -0.053 0.000 1.077 45 L CA 1.772 56.377 54.840 -0.392 0.000 0.747 45 L CB -0.695 41.029 42.059 -0.559 0.000 0.896 45 L HN 0.448 nan 8.230 nan 0.000 0.432 46 E N -0.041 120.161 120.200 0.003 0.000 2.077 46 E HA -0.294 4.102 4.350 0.077 0.000 0.193 46 E C 2.247 178.892 176.600 0.076 0.000 0.989 46 E CA 1.260 57.700 56.400 0.067 0.000 0.800 46 E CB 0.029 29.754 29.700 0.040 0.000 0.746 46 E HN 0.432 nan 8.360 nan 0.000 0.452 47 Q N 0.141 119.968 119.800 0.045 0.000 2.119 47 Q HA -0.150 4.236 4.340 0.077 0.000 0.201 47 Q C 2.292 178.338 176.000 0.076 0.000 0.972 47 Q CA 1.036 56.867 55.803 0.047 0.000 0.847 47 Q CB 0.039 28.791 28.738 0.023 0.000 0.903 47 Q HN 0.354 nan 8.270 nan 0.000 0.433 48 L N 0.584 121.869 121.223 0.104 0.000 2.141 48 L HA -0.144 4.243 4.340 0.077 0.000 0.209 48 L C 2.189 179.195 176.870 0.225 0.000 1.094 48 L CA 0.866 55.810 54.840 0.174 0.000 0.763 48 L CB -0.360 41.843 42.059 0.240 0.000 0.908 48 L HN 0.270 nan 8.230 nan 0.000 0.437 49 N N -0.426 118.443 118.700 0.281 0.000 2.188 49 N HA -0.182 4.604 4.740 0.077 0.000 0.184 49 N C 1.895 177.465 175.510 0.101 0.000 1.018 49 N CA 1.063 54.234 53.050 0.202 0.000 0.858 49 N CB 0.108 38.736 38.487 0.235 0.000 0.989 49 N HN 0.221 nan 8.380 nan 0.000 0.426 50 Q N -0.405 119.450 119.800 0.090 0.000 2.297 50 Q HA -0.011 4.376 4.340 0.077 0.000 0.204 50 Q C 1.880 177.909 176.000 0.049 0.000 0.962 50 Q CA 1.055 56.893 55.803 0.058 0.000 0.879 50 Q CB -0.191 28.577 28.738 0.051 0.000 0.947 50 Q HN 0.557 nan 8.270 nan 0.000 0.462 51 S N -0.735 115.000 115.700 0.058 0.000 2.453 51 S HA 0.027 4.544 4.470 0.077 0.000 0.231 51 S C 1.598 176.221 174.600 0.038 0.000 1.005 51 S CA 0.941 59.170 58.200 0.049 0.000 0.949 51 S CB -0.088 63.147 63.200 0.058 0.000 0.774 51 S HN 0.478 nan 8.310 nan 0.000 0.510 52 G N 0.722 109.542 108.800 0.033 0.000 2.159 52 G HA2 -0.239 3.768 3.960 0.077 0.000 0.256 52 G HA3 -0.239 3.768 3.960 0.077 0.000 0.256 52 G C -0.031 174.874 174.900 0.007 0.000 0.977 52 G CA 0.216 45.325 45.100 0.015 0.000 0.652 52 G HN 0.559 nan 8.290 nan 0.000 0.531 53 L N 0.375 121.609 121.223 0.018 0.000 2.490 53 L HA 0.303 4.689 4.340 0.077 0.000 0.274 53 L C 1.258 178.110 176.870 -0.031 0.000 1.201 53 L CA 0.277 55.122 54.840 0.007 0.000 0.869 53 L CB 0.459 42.535 42.059 0.030 0.000 1.123 53 L HN 0.152 nan 8.230 nan 0.000 0.484 54 R N 4.535 125.008 120.500 -0.044 0.000 2.477 54 R HA 0.308 4.695 4.340 0.077 0.000 0.285 54 R C -2.307 173.950 176.300 -0.073 0.000 1.415 54 R CA -1.619 54.440 56.100 -0.069 0.000 1.446 54 R CB 0.859 31.123 30.300 -0.059 0.000 1.110 54 R HN 0.394 nan 8.270 nan 0.000 0.590 55 P HA 0.080 nan 4.420 nan 0.000 0.275 55 P C -0.246 177.019 177.300 -0.057 0.000 1.228 55 P CA -0.229 62.827 63.100 -0.073 0.000 0.786 55 P CB 1.291 32.956 31.700 -0.057 0.000 0.927 56 D N 0.352 120.731 120.400 -0.034 0.000 2.194 56 D HA 0.074 4.760 4.640 0.077 0.000 0.204 56 D C 0.659 176.942 176.300 -0.028 0.000 0.964 56 D CA 1.186 55.184 54.000 -0.004 0.000 0.846 56 D CB 0.364 41.209 40.800 0.075 0.000 0.962 56 D HN 0.510 nan 8.370 nan 0.000 0.490 57 A N 0.063 122.857 122.820 -0.044 0.000 2.572 57 A HA 0.637 5.004 4.320 0.077 0.000 0.295 57 A C -1.305 176.247 177.584 -0.054 0.000 1.072 57 A CA -0.600 51.404 52.037 -0.055 0.000 0.691 57 A CB 1.457 20.414 19.000 -0.070 0.000 1.291 57 A HN 0.004 nan 8.150 nan 0.000 0.404 58 I N 1.593 122.132 120.570 -0.052 0.000 2.382 58 I HA 0.432 4.648 4.170 0.077 0.000 0.286 58 I C -0.849 175.204 176.117 -0.107 0.000 1.002 58 I CA -0.798 60.464 61.300 -0.063 0.000 1.135 58 I CB 1.880 39.907 38.000 0.046 0.000 1.288 58 I HN 0.288 nan 8.210 nan 0.000 0.448 59 V N 6.749 126.578 119.914 -0.142 0.000 2.370 59 V HA 0.372 4.539 4.120 0.077 0.000 0.283 59 V C -0.513 175.526 176.094 -0.091 0.000 1.023 59 V CA -0.476 61.774 62.300 -0.084 0.000 0.857 59 V CB 1.125 32.893 31.823 -0.092 0.000 0.985 59 V HN 0.398 nan 8.190 nan 0.000 0.443 60 F N 2.920 122.856 119.950 -0.023 0.000 2.334 60 F HA 0.304 4.880 4.527 0.081 0.000 0.367 60 F C 1.349 177.258 175.800 0.183 0.000 1.115 60 F CA -0.570 57.498 58.000 0.113 0.000 1.116 60 F CB 1.687 40.797 39.000 0.183 0.000 1.230 60 F HN 0.554 nan 8.300 nan 0.000 0.484 61 T N 0.856 115.609 114.554 0.330 0.000 3.467 61 T HA 0.550 4.946 4.350 0.077 0.000 0.232 61 T C 0.594 175.531 174.700 0.395 0.000 0.876 61 T CA 0.019 62.301 62.100 0.303 0.000 0.939 61 T CB -0.689 68.344 68.868 0.273 0.000 1.165 61 T HN 1.016 nan 8.240 nan 0.000 0.615 62 G N 1.167 110.167 108.800 0.333 0.000 2.661 62 G HA2 0.093 4.099 3.960 0.077 0.000 0.685 62 G HA3 0.093 4.099 3.960 0.077 0.000 0.685 62 G C -0.626 174.304 174.900 0.050 0.000 1.298 62 G CA -0.482 44.705 45.100 0.144 0.000 0.855 62 G HN 0.403 nan 8.290 nan 0.000 0.560 63 D N -0.938 119.334 120.400 -0.214 0.000 2.697 63 D HA -0.162 4.525 4.640 0.077 0.000 0.238 63 D C 1.801 177.976 176.300 -0.208 0.000 1.152 63 D CA 1.293 55.146 54.000 -0.244 0.000 0.666 63 D CB -1.052 39.606 40.800 -0.236 0.000 1.037 63 D HN 0.690 nan 8.370 nan 0.000 0.423 64 L N -1.187 120.006 121.223 -0.051 0.000 2.044 64 L HA 0.051 4.438 4.340 0.077 0.000 0.205 64 L C 1.444 178.223 176.870 -0.151 0.000 1.075 64 L CA 1.494 56.334 54.840 -0.001 0.000 0.747 64 L CB -0.195 41.920 42.059 0.093 0.000 0.903 64 L HN 0.274 nan 8.230 nan 0.000 0.435 65 A N -0.467 122.205 122.820 -0.247 0.000 2.318 65 A HA 0.229 4.596 4.320 0.077 0.000 0.324 65 A C 0.238 177.682 177.584 -0.234 0.000 1.170 65 A CA -0.491 51.315 52.037 -0.386 0.000 0.810 65 A CB 1.291 19.759 19.000 -0.886 0.000 1.198 65 A HN 0.200 nan 8.150 nan 0.000 0.484 66 D N 1.201 121.513 120.400 -0.148 0.000 2.178 66 D HA -0.099 4.588 4.640 0.077 0.000 0.201 66 D C 0.987 177.397 176.300 0.183 0.000 0.980 66 D CA 1.727 55.742 54.000 0.025 0.000 0.842 66 D CB 0.192 41.064 40.800 0.121 0.000 0.948 66 D HN 0.579 nan 8.370 nan 0.000 0.472 67 K N -1.600 118.820 120.400 0.033 0.000 2.536 67 K HA 0.336 4.702 4.320 0.077 0.000 0.203 67 K C 0.509 177.095 176.600 -0.024 0.000 1.063 67 K CA 0.302 56.612 56.287 0.038 0.000 1.063 67 K CB 1.405 33.915 32.500 0.017 0.000 0.843 67 K HN 0.061 nan 8.250 nan 0.000 0.521 68 G N 2.099 110.853 108.800 -0.077 0.000 2.283 68 G HA2 -0.315 3.692 3.960 0.077 0.000 0.280 68 G HA3 -0.315 3.692 3.960 0.077 0.000 0.280 68 G C -0.535 174.334 174.900 -0.052 0.000 1.029 68 G CA 0.236 45.320 45.100 -0.027 0.000 0.840 68 G HN 0.412 nan 8.290 nan 0.000 0.505 69 E N 0.006 120.050 120.200 -0.260 0.000 2.316 69 E HA 0.252 4.648 4.350 0.077 0.000 0.275 69 E C -1.096 175.357 176.600 -0.245 0.000 1.029 69 E CA -1.805 54.471 56.400 -0.208 0.000 0.871 69 E CB 1.069 30.646 29.700 -0.206 0.000 1.022 69 E HN 0.103 nan 8.360 nan 0.000 0.418 70 P HA -0.298 nan 4.420 nan 0.000 0.216 70 P C 0.983 177.986 177.300 -0.495 0.000 1.157 70 P CA 1.713 64.477 63.100 -0.560 0.000 0.880 70 P CB 0.178 31.264 31.700 -1.023 0.000 0.791 71 A N -0.368 122.232 122.820 -0.366 0.000 1.933 71 A HA -0.131 4.236 4.320 0.077 0.000 0.218 71 A C 2.320 179.780 177.584 -0.207 0.000 1.175 71 A CA 2.165 54.053 52.037 -0.249 0.000 0.628 71 A CB -1.560 17.329 19.000 -0.184 0.000 0.814 71 A HN 0.214 nan 8.150 nan 0.000 0.444 72 A N -1.345 121.313 122.820 -0.270 0.000 1.898 72 A HA -0.019 4.348 4.320 0.077 0.000 0.216 72 A C 2.057 179.455 177.584 -0.310 0.000 1.181 72 A CA 1.489 53.342 52.037 -0.306 0.000 0.620 72 A CB -0.761 17.994 19.000 -0.409 0.000 0.819 72 A HN 0.550 nan 8.150 nan 0.000 0.442 73 Y N 0.093 120.285 120.300 -0.179 0.000 2.181 73 Y HA -0.149 4.447 4.550 0.076 0.000 0.288 73 Y C 2.606 178.412 175.900 -0.157 0.000 1.146 73 Y CA 1.433 59.416 58.100 -0.196 0.000 1.164 73 Y CB -0.470 37.902 38.460 -0.146 0.000 0.982 73 Y HN 0.234 nan 8.280 nan 0.000 0.515 74 R N 0.272 120.786 120.500 0.024 0.000 2.083 74 R HA -0.169 4.217 4.340 0.077 0.000 0.237 74 R C 2.184 178.476 176.300 -0.014 0.000 1.137 74 R CA 1.602 57.712 56.100 0.018 0.000 0.951 74 R CB -0.285 30.009 30.300 -0.010 0.000 0.851 74 R HN 0.330 nan 8.270 nan 0.000 0.434 75 K N 0.449 120.818 120.400 -0.051 0.000 2.057 75 K HA -0.144 4.223 4.320 0.077 0.000 0.206 75 K C 2.125 178.703 176.600 -0.037 0.000 1.050 75 K CA 0.948 57.209 56.287 -0.044 0.000 0.935 75 K CB -0.263 32.199 32.500 -0.063 0.000 0.715 75 K HN 0.024 nan 8.250 nan 0.000 0.439 76 L N 1.711 122.889 121.223 -0.074 0.000 1.989 76 L HA -0.186 4.200 4.340 0.077 0.000 0.211 76 L C 2.416 179.261 176.870 -0.041 0.000 1.071 76 L CA 1.683 56.471 54.840 -0.086 0.000 0.749 76 L CB -0.423 41.521 42.059 -0.191 0.000 0.890 76 L HN 0.055 nan 8.230 nan 0.000 0.431 77 R N -0.795 119.664 120.500 -0.068 0.000 2.091 77 R HA -0.150 4.236 4.340 0.077 0.000 0.238 77 R C 2.132 178.477 176.300 0.075 0.000 1.136 77 R CA 1.413 57.519 56.100 0.011 0.000 0.959 77 R CB -0.779 29.510 30.300 -0.019 0.000 0.856 77 R HN 0.591 nan 8.270 nan 0.000 0.437 78 G N 0.576 109.404 108.800 0.047 0.000 2.432 78 G HA2 -0.213 3.793 3.960 0.077 0.000 0.219 78 G HA3 -0.213 3.793 3.960 0.077 0.000 0.219 78 G C 1.423 176.367 174.900 0.074 0.000 1.135 78 G CA 0.407 45.541 45.100 0.057 0.000 0.767 78 G HN 0.228 nan 8.290 nan 0.000 0.550 79 L N -0.162 121.103 121.223 0.070 0.000 2.095 79 L HA 0.031 4.418 4.340 0.077 0.000 0.204 79 L C 2.804 179.755 176.870 0.136 0.000 1.080 79 L CA 0.365 55.253 54.840 0.081 0.000 0.759 79 L CB -0.058 42.030 42.059 0.048 0.000 0.914 79 L HN 0.106 nan 8.230 nan 0.000 0.439 80 V N -1.125 118.895 119.914 0.176 0.000 2.685 80 V HA -0.084 4.083 4.120 0.077 0.000 0.244 80 V C 2.196 178.479 176.094 0.315 0.000 1.054 80 V CA 0.895 63.355 62.300 0.267 0.000 1.076 80 V CB -0.161 31.837 31.823 0.292 0.000 0.725 80 V HN 0.348 nan 8.190 nan 0.000 0.467 81 E N 0.539 120.892 120.200 0.256 0.000 2.058 81 E HA -0.196 4.200 4.350 0.077 0.000 0.194 81 E C -0.259 176.442 176.600 0.169 0.000 0.997 81 E CA 1.796 58.322 56.400 0.210 0.000 0.801 81 E CB -1.075 28.729 29.700 0.173 0.000 0.746 81 E HN 0.539 nan 8.360 nan 0.000 0.450 82 P HA -0.153 nan 4.420 nan 0.000 0.217 82 P C 1.222 178.613 177.300 0.151 0.000 1.150 82 P CA 0.865 64.043 63.100 0.130 0.000 0.832 82 P CB -0.120 31.654 31.700 0.122 0.000 0.787 83 F N 1.158 121.149 119.950 0.069 0.000 2.095 83 F HA -0.189 4.383 4.527 0.075 0.000 0.298 83 F C 2.177 178.010 175.800 0.055 0.000 1.104 83 F CA 1.843 59.883 58.000 0.066 0.000 1.232 83 F CB -0.872 38.182 39.000 0.090 0.000 0.987 83 F HN -0.124 nan 8.300 nan 0.000 0.475 84 A N 0.392 123.274 122.820 0.103 0.000 1.930 84 A HA 0.000 4.367 4.320 0.077 0.000 0.217 84 A C 2.390 179.934 177.584 -0.068 0.000 1.175 84 A CA 1.609 53.631 52.037 -0.025 0.000 0.627 84 A CB -1.556 17.505 19.000 0.100 0.000 0.815 84 A HN 0.542 nan 8.150 nan 0.000 0.443 85 A N -0.470 122.346 122.820 -0.008 0.000 1.877 85 A HA -0.218 4.148 4.320 0.077 0.000 0.216 85 A C 2.158 179.713 177.584 -0.049 0.000 1.186 85 A CA 2.093 54.123 52.037 -0.012 0.000 0.620 85 A CB -0.639 18.374 19.000 0.022 0.000 0.822 85 A HN 0.600 nan 8.150 nan 0.000 0.443 86 Q N -0.081 119.677 119.800 -0.070 0.000 2.152 86 Q HA -0.120 4.266 4.340 0.077 0.000 0.206 86 Q C 1.523 177.448 176.000 -0.125 0.000 0.985 86 Q CA 1.996 57.746 55.803 -0.088 0.000 0.863 86 Q CB -0.438 28.244 28.738 -0.095 0.000 0.904 86 Q HN 0.649 nan 8.270 nan 0.000 0.422 87 L N -1.419 119.689 121.223 -0.191 0.000 2.567 87 L HA 0.322 4.708 4.340 0.077 0.000 0.225 87 L C 1.244 178.044 176.870 -0.117 0.000 1.119 87 L CA 0.212 54.939 54.840 -0.188 0.000 0.871 87 L CB -0.036 41.840 42.059 -0.305 0.000 1.036 87 L HN 0.463 nan 8.230 nan 0.000 0.459 88 G N 0.986 109.733 108.800 -0.087 0.000 2.225 88 G HA2 -0.269 3.737 3.960 0.077 0.000 0.267 88 G HA3 -0.269 3.737 3.960 0.077 0.000 0.267 88 G C 0.274 175.144 174.900 -0.051 0.000 1.024 88 G CA 0.254 45.322 45.100 -0.054 0.000 0.784 88 G HN 0.502 nan 8.290 nan 0.000 0.507 89 A N -0.544 122.235 122.820 -0.068 0.000 2.301 89 A HA 0.748 5.114 4.320 0.077 0.000 0.312 89 A C 0.314 177.876 177.584 -0.037 0.000 1.182 89 A CA -0.052 51.951 52.037 -0.057 0.000 0.826 89 A CB 0.791 19.744 19.000 -0.078 0.000 1.134 89 A HN 0.594 nan 8.150 nan 0.000 0.501 90 E N 1.420 121.599 120.200 -0.035 0.000 2.360 90 E HA 0.333 4.729 4.350 0.077 0.000 0.269 90 E C -0.961 175.601 176.600 -0.064 0.000 1.022 90 E CA 0.228 56.606 56.400 -0.037 0.000 0.887 90 E CB 0.349 30.027 29.700 -0.037 0.000 0.990 90 E HN 0.535 nan 8.360 nan 0.000 0.426 91 L N 4.739 125.909 121.223 -0.089 0.000 2.276 91 L HA 0.360 4.746 4.340 0.077 0.000 0.286 91 L C -0.981 175.709 176.870 -0.300 0.000 1.061 91 L CA -0.861 53.836 54.840 -0.238 0.000 0.807 91 L CB 1.243 43.130 42.059 -0.286 0.000 1.177 91 L HN 0.371 nan 8.230 nan 0.000 0.429 92 V N 3.070 122.785 119.914 -0.333 0.000 2.349 92 V HA 0.286 4.452 4.120 0.077 0.000 0.284 92 V C -0.828 175.171 176.094 -0.158 0.000 1.014 92 V CA -0.616 61.577 62.300 -0.177 0.000 0.826 92 V CB 1.003 32.785 31.823 -0.068 0.000 1.009 92 V HN 0.610 nan 8.190 nan 0.000 0.431 93 W N 3.677 125.043 121.300 0.111 0.000 2.417 93 W HA 0.738 5.445 4.660 0.079 0.000 0.317 93 W C -0.402 176.163 176.519 0.077 0.000 1.121 93 W CA -0.790 56.613 57.345 0.097 0.000 1.208 93 W CB 1.682 31.150 29.460 0.014 0.000 1.253 93 W HN 0.292 nan 8.180 nan 0.000 0.533 94 V N 4.584 124.711 119.914 0.355 0.000 2.735 94 V HA 0.347 4.513 4.120 0.077 0.000 0.310 94 V C 0.164 176.359 176.094 0.169 0.000 1.061 94 V CA -1.354 61.076 62.300 0.218 0.000 0.913 94 V CB 1.709 33.652 31.823 0.201 0.000 1.005 94 V HN 0.442 nan 8.190 nan 0.000 0.428 95 M N 2.907 122.562 119.600 0.091 0.000 2.228 95 M HA 0.401 4.928 4.480 0.077 0.000 0.351 95 M C 0.603 176.874 176.300 -0.048 0.000 1.233 95 M CA 0.502 55.817 55.300 0.025 0.000 1.129 95 M CB 0.879 33.483 32.600 0.005 0.000 1.604 95 M HN 0.915 nan 8.290 nan 0.000 0.457 96 G N 2.023 110.701 108.800 -0.205 0.000 2.644 96 G HA2 0.346 4.352 3.960 0.077 0.000 0.307 96 G HA3 0.346 4.352 3.960 0.077 0.000 0.307 96 G C 0.721 175.478 174.900 -0.238 0.000 1.250 96 G CA -0.638 44.072 45.100 -0.651 0.000 0.996 96 G HN 0.743 nan 8.290 nan 0.000 0.489 97 N N -0.659 117.969 118.700 -0.120 0.000 2.289 97 N HA -0.179 4.607 4.740 0.077 0.000 0.184 97 N C 1.113 176.651 175.510 0.045 0.000 1.016 97 N CA 1.312 54.427 53.050 0.109 0.000 0.872 97 N CB -0.354 38.339 38.487 0.344 0.000 0.973 97 N HN 0.632 nan 8.380 nan 0.000 0.433 98 H N 0.092 119.183 119.070 0.035 0.000 2.529 98 H HA 0.124 4.726 4.556 0.077 0.000 0.277 98 H C -0.108 175.209 175.328 -0.018 0.000 0.999 98 H CA 0.290 56.357 56.048 0.032 0.000 1.256 98 H CB 0.342 30.077 29.762 -0.045 0.000 1.402 98 H HN 0.326 nan 8.280 nan 0.000 0.566 99 D N 0.846 121.289 120.400 0.071 0.000 2.383 99 D HA 0.037 4.723 4.640 0.077 0.000 0.248 99 D C 0.040 176.395 176.300 0.092 0.000 1.170 99 D CA 0.135 54.207 54.000 0.120 0.000 0.977 99 D CB 1.492 42.360 40.800 0.114 0.000 1.120 99 D HN 0.170 nan 8.370 nan 0.000 0.481 100 D N 0.252 120.743 120.400 0.152 0.000 2.492 100 D HA 0.132 4.818 4.640 0.077 0.000 0.248 100 D C 0.753 177.046 176.300 -0.011 0.000 1.101 100 D CA -0.458 53.582 54.000 0.067 0.000 0.840 100 D CB 1.211 42.071 40.800 0.100 0.000 1.209 100 D HN 0.208 nan 8.370 nan 0.000 0.524 101 R N 2.111 122.586 120.500 -0.041 0.000 2.083 101 R HA -0.168 4.219 4.340 0.077 0.000 0.237 101 R C 2.001 178.239 176.300 -0.104 0.000 1.137 101 R CA 2.002 58.053 56.100 -0.081 0.000 0.951 101 R CB -0.042 30.219 30.300 -0.066 0.000 0.851 101 R HN 0.484 nan 8.270 nan 0.000 0.434 102 A N 1.077 123.858 122.820 -0.065 0.000 1.873 102 A HA -0.137 4.229 4.320 0.077 0.000 0.215 102 A C 1.876 179.425 177.584 -0.057 0.000 1.186 102 A CA 1.220 53.222 52.037 -0.059 0.000 0.616 102 A CB -0.189 18.796 19.000 -0.025 0.000 0.823 102 A HN 0.167 nan 8.150 nan 0.000 0.442 103 E N -0.189 120.010 120.200 -0.002 0.000 2.152 103 E HA -0.119 4.277 4.350 0.077 0.000 0.192 103 E C 2.025 178.518 176.600 -0.179 0.000 0.983 103 E CA 0.837 57.306 56.400 0.115 0.000 0.818 103 E CB -0.503 29.352 29.700 0.258 0.000 0.758 103 E HN 0.664 nan 8.360 nan 0.000 0.467 104 L N 0.873 121.755 121.223 -0.570 0.000 2.005 104 L HA -0.155 4.231 4.340 0.077 0.000 0.207 104 L C 2.647 179.221 176.870 -0.492 0.000 1.072 104 L CA 1.322 55.584 54.840 -0.963 0.000 0.744 104 L CB -0.063 41.533 42.059 -0.771 0.000 0.895 104 L HN -0.017 nan 8.230 nan 0.000 0.433 105 R N -0.227 120.090 120.500 -0.304 0.000 2.096 105 R HA -0.223 4.163 4.340 0.077 0.000 0.240 105 R C 2.401 178.562 176.300 -0.233 0.000 1.139 105 R CA 2.030 57.999 56.100 -0.218 0.000 0.952 105 R CB -0.268 29.936 30.300 -0.159 0.000 0.854 105 R HN 0.401 nan 8.270 nan 0.000 0.436 106 K N -0.603 119.640 120.400 -0.262 0.000 1.984 106 K HA -0.107 4.260 4.320 0.077 0.000 0.209 106 K C 1.810 178.109 176.600 -0.501 0.000 1.046 106 K CA 1.517 57.548 56.287 -0.427 0.000 0.934 106 K CB -0.062 32.087 32.500 -0.585 0.000 0.717 106 K HN 0.111 nan 8.250 nan 0.000 0.438 107 F N -0.479 119.364 119.950 -0.177 0.000 2.746 107 F HA 0.061 4.634 4.527 0.077 0.000 0.297 107 F C 1.751 177.445 175.800 -0.177 0.000 1.113 107 F CA 0.011 57.936 58.000 -0.125 0.000 1.367 107 F CB 0.245 39.225 39.000 -0.033 0.000 1.111 107 F HN -0.050 nan 8.300 nan 0.000 0.590 108 L N -1.166 119.945 121.223 -0.186 0.000 2.388 108 L HA 0.202 4.589 4.340 0.077 0.000 0.209 108 L C 1.371 178.096 176.870 -0.241 0.000 1.061 108 L CA 1.153 55.795 54.840 -0.330 0.000 0.834 108 L CB -0.050 41.607 42.059 -0.670 0.000 1.029 108 L HN -0.044 nan 8.230 nan 0.000 0.473 109 L N -1.027 120.076 121.223 -0.200 0.000 2.609 109 L HA 0.260 4.646 4.340 0.077 0.000 0.230 109 L C 0.045 176.868 176.870 -0.078 0.000 1.087 109 L CA 0.260 55.041 54.840 -0.099 0.000 0.874 109 L CB -0.274 41.730 42.059 -0.092 0.000 1.114 109 L HN 0.123 nan 8.230 nan 0.000 0.488 110 D N 0.825 121.152 120.400 -0.122 0.000 2.800 110 D HA -0.197 4.489 4.640 0.077 0.000 0.232 110 D C 0.248 176.481 176.300 -0.111 0.000 1.137 110 D CA 0.748 54.676 54.000 -0.121 0.000 0.718 110 D CB -0.787 39.970 40.800 -0.072 0.000 1.084 110 D HN 0.417 nan 8.370 nan 0.000 0.432 111 E N -0.575 119.548 120.200 -0.128 0.000 2.221 111 E HA 0.690 5.086 4.350 0.077 0.000 0.268 111 E C 0.181 176.705 176.600 -0.126 0.000 0.933 111 E CA -0.906 55.431 56.400 -0.105 0.000 0.809 111 E CB 1.287 30.935 29.700 -0.087 0.000 1.190 111 E HN 0.188 nan 8.360 nan 0.000 0.406 112 A N 3.401 126.160 122.820 -0.100 0.000 2.565 112 A HA 0.148 4.514 4.320 0.077 0.000 0.237 112 A C -2.027 175.496 177.584 -0.101 0.000 1.053 112 A CA -0.859 51.119 52.037 -0.098 0.000 0.755 112 A CB -0.568 18.389 19.000 -0.072 0.000 0.980 112 A HN 0.311 nan 8.150 nan 0.000 0.506 113 P HA 0.192 nan 4.420 nan 0.000 0.268 113 P C -0.307 176.951 177.300 -0.071 0.000 1.204 113 P CA 0.281 63.327 63.100 -0.091 0.000 0.768 113 P CB 1.082 32.736 31.700 -0.076 0.000 0.842 114 S N 2.451 118.109 115.700 -0.070 0.000 2.552 114 S HA 0.448 4.965 4.470 0.077 0.000 0.272 114 S C 0.154 174.717 174.600 -0.061 0.000 1.150 114 S CA -0.653 57.510 58.200 -0.062 0.000 0.849 114 S CB 0.799 63.959 63.200 -0.067 0.000 1.113 114 S HN 0.169 nan 8.310 nan 0.000 0.458 115 M N 2.410 121.979 119.600 -0.053 0.000 2.419 115 M HA 0.343 4.869 4.480 0.077 0.000 0.252 115 M C 0.769 177.033 176.300 -0.059 0.000 1.143 115 M CA -0.035 55.234 55.300 -0.050 0.000 0.985 115 M CB -0.668 31.910 32.600 -0.037 0.000 1.489 115 M HN 0.735 nan 8.290 nan 0.000 0.484 116 A N 2.045 124.824 122.820 -0.070 0.000 2.445 116 A HA 0.416 4.782 4.320 0.077 0.000 0.242 116 A C -2.140 175.383 177.584 -0.103 0.000 1.075 116 A CA -0.811 51.175 52.037 -0.086 0.000 0.777 116 A CB -0.676 18.268 19.000 -0.094 0.000 1.013 116 A HN 0.139 nan 8.150 nan 0.000 0.493 117 P HA 0.051 nan 4.420 nan 0.000 0.265 117 P C -0.383 176.819 177.300 -0.164 0.000 1.187 117 P CA 0.026 63.046 63.100 -0.133 0.000 0.766 117 P CB 0.285 31.892 31.700 -0.155 0.000 0.820 118 L N 4.304 125.452 121.223 -0.125 0.000 2.399 118 L HA 0.197 4.584 4.340 0.077 0.000 0.257 118 L C -0.474 176.312 176.870 -0.140 0.000 1.236 118 L CA 0.354 55.126 54.840 -0.114 0.000 1.144 118 L CB -1.056 40.968 42.059 -0.059 0.000 1.379 118 L HN 0.179 nan 8.230 nan 0.000 0.414 119 D N 4.514 124.742 120.400 -0.286 0.000 2.192 119 D HA 0.580 5.267 4.640 0.077 0.000 0.246 119 D C -0.281 175.827 176.300 -0.320 0.000 1.042 119 D CA -0.144 53.580 54.000 -0.460 0.000 0.847 119 D CB 1.359 41.482 40.800 -1.128 0.000 1.186 119 D HN 0.484 nan 8.370 nan 0.000 0.461 120 R N -0.493 120.017 120.500 0.018 0.000 2.716 120 R HA 0.668 5.055 4.340 0.077 0.000 0.271 120 R C -2.064 174.450 176.300 0.357 0.000 1.028 120 R CA -0.881 55.348 56.100 0.216 0.000 0.883 120 R CB 0.631 30.991 30.300 0.101 0.000 1.250 120 R HN 0.134 nan 8.270 nan 0.000 0.465 121 V N 0.799 120.880 119.914 0.279 0.000 2.540 121 V HA 0.534 4.700 4.120 0.077 0.000 0.302 121 V C -0.794 175.349 176.094 0.083 0.000 1.035 121 V CA -0.758 61.637 62.300 0.158 0.000 0.873 121 V CB 1.527 33.404 31.823 0.090 0.000 0.992 121 V HN 0.876 nan 8.190 nan 0.000 0.428 122 C N 7.566 126.890 119.300 0.040 0.000 2.381 122 C HA 0.649 5.155 4.460 0.077 0.000 0.328 122 C C -0.402 174.573 174.990 -0.026 0.000 1.190 122 C CA -0.740 58.284 59.018 0.010 0.000 1.369 122 C CB 0.698 28.442 27.740 0.007 0.000 2.029 122 C HN 0.834 nan 8.230 nan 0.000 0.448 123 M N 7.327 126.910 119.600 -0.028 0.000 2.108 123 M HA 0.409 4.936 4.480 0.077 0.000 0.354 123 M C -0.246 176.018 176.300 -0.061 0.000 1.229 123 M CA -0.244 55.025 55.300 -0.052 0.000 1.081 123 M CB 0.847 33.427 32.600 -0.034 0.000 1.606 123 M HN 0.476 nan 8.290 nan 0.000 0.467 124 I N 4.599 125.100 120.570 -0.116 0.000 2.347 124 I HA 0.171 4.387 4.170 0.077 0.000 0.283 124 I C 0.413 176.483 176.117 -0.078 0.000 1.058 124 I CA 0.071 61.304 61.300 -0.111 0.000 1.202 124 I CB 0.013 37.900 38.000 -0.189 0.000 1.386 124 I HN 0.624 nan 8.210 nan 0.000 0.475 125 D N 5.277 125.694 120.400 0.028 0.000 4.072 125 D HA -0.256 4.431 4.640 0.077 0.000 0.146 125 D C 1.527 177.857 176.300 0.049 0.000 0.777 125 D CA 2.169 56.222 54.000 0.088 0.000 1.099 125 D CB -0.974 39.965 40.800 0.232 0.000 0.497 125 D HN 0.635 nan 8.370 nan 0.000 0.483 126 G N -0.370 108.498 108.800 0.113 0.000 3.042 126 G HA2 0.305 4.311 3.960 0.077 0.000 0.212 126 G HA3 0.305 4.311 3.960 0.077 0.000 0.212 126 G C 0.345 175.221 174.900 -0.040 0.000 1.166 126 G CA 0.141 45.278 45.100 0.060 0.000 0.767 126 G HN 0.335 nan 8.290 nan 0.000 0.546 127 L N 1.150 122.233 121.223 -0.234 0.000 2.265 127 L HA 0.526 4.913 4.340 0.077 0.000 0.288 127 L C 0.418 177.144 176.870 -0.238 0.000 1.058 127 L CA -0.991 53.624 54.840 -0.375 0.000 0.809 127 L CB 1.008 42.504 42.059 -0.939 0.000 1.179 127 L HN 0.044 nan 8.230 nan 0.000 0.429 128 R N 5.743 126.153 120.500 -0.150 0.000 2.221 128 R HA 0.521 4.908 4.340 0.077 0.000 0.327 128 R C -1.138 175.105 176.300 -0.094 0.000 1.033 128 R CA -0.361 55.678 56.100 -0.102 0.000 0.887 128 R CB 0.445 30.702 30.300 -0.073 0.000 1.057 128 R HN 0.736 nan 8.270 nan 0.000 0.455 129 I N 6.678 127.204 120.570 -0.075 0.000 2.339 129 I HA 0.280 4.497 4.170 0.077 0.000 0.290 129 I C -0.153 175.969 176.117 0.008 0.000 0.994 129 I CA -0.650 60.624 61.300 -0.044 0.000 1.191 129 I CB 1.604 39.570 38.000 -0.057 0.000 1.343 129 I HN 0.525 nan 8.210 nan 0.000 0.458 130 I N 6.867 127.456 120.570 0.033 0.000 2.321 130 I HA 0.285 4.501 4.170 0.077 0.000 0.291 130 I C -0.240 175.958 176.117 0.135 0.000 0.998 130 I CA -0.771 60.593 61.300 0.107 0.000 1.227 130 I CB 1.759 39.812 38.000 0.090 0.000 1.368 130 I HN 0.210 nan 8.210 nan 0.000 0.466 131 V N 7.479 127.498 119.914 0.174 0.000 2.432 131 V HA 0.318 4.485 4.120 0.077 0.000 0.275 131 V C -0.117 176.072 176.094 0.157 0.000 1.043 131 V CA -0.418 61.965 62.300 0.138 0.000 0.925 131 V CB 1.579 33.468 31.823 0.110 0.000 0.985 131 V HN 0.400 nan 8.190 nan 0.000 0.466 132 L N 4.200 125.501 121.223 0.130 0.000 2.342 132 L HA 0.654 5.041 4.340 0.077 0.000 0.271 132 L C -0.499 176.412 176.870 0.067 0.000 1.008 132 L CA -0.121 54.783 54.840 0.107 0.000 0.818 132 L CB 2.058 44.208 42.059 0.151 0.000 1.296 132 L HN 0.603 nan 8.230 nan 0.000 0.427 133 D N 1.046 121.457 120.400 0.019 0.000 2.427 133 D HA 0.217 4.903 4.640 0.077 0.000 0.226 133 D C 0.610 176.929 176.300 0.032 0.000 1.076 133 D CA 0.033 54.044 54.000 0.019 0.000 0.849 133 D CB 1.317 42.094 40.800 -0.039 0.000 1.052 133 D HN 0.689 nan 8.370 nan 0.000 0.515 134 T N -0.426 114.184 114.554 0.093 0.000 3.107 134 T HA 0.071 4.468 4.350 0.077 0.000 0.249 134 T C 1.022 175.735 174.700 0.022 0.000 1.096 134 T CA -0.292 61.853 62.100 0.075 0.000 1.012 134 T CB -0.162 68.810 68.868 0.174 0.000 0.977 134 T HN 0.267 nan 8.240 nan 0.000 0.527 135 S N 1.146 116.889 115.700 0.071 0.000 2.585 135 S HA 0.450 4.966 4.470 0.077 0.000 0.273 135 S C -0.143 174.410 174.600 -0.079 0.000 1.339 135 S CA -0.686 57.539 58.200 0.042 0.000 1.028 135 S CB 1.343 64.568 63.200 0.041 0.000 0.906 135 S HN 0.499 nan 8.310 nan 0.000 0.528 136 V N 3.206 123.035 119.914 -0.141 0.000 2.376 136 V HA 0.504 4.670 4.120 0.077 0.000 0.287 136 V C -2.743 173.321 176.094 -0.049 0.000 1.015 136 V CA -2.492 59.712 62.300 -0.161 0.000 0.834 136 V CB 1.139 32.737 31.823 -0.374 0.000 1.001 136 V HN 0.866 nan 8.190 nan 0.000 0.428 137 P HA 0.198 nan 4.420 nan 0.000 0.260 137 P C 0.971 178.303 177.300 0.053 0.000 1.172 137 P CA 1.861 64.963 63.100 0.004 0.000 0.760 137 P CB 0.556 32.258 31.700 0.003 0.000 0.773 138 G N 1.402 110.142 108.800 -0.100 0.000 2.189 138 G HA2 -0.237 3.770 3.960 0.077 0.000 0.267 138 G HA3 -0.237 3.770 3.960 0.077 0.000 0.267 138 G C -0.022 174.529 174.900 -0.582 0.000 0.975 138 G CA 0.190 45.116 45.100 -0.290 0.000 0.644 138 G HN 0.695 nan 8.290 nan 0.000 0.537 139 H N -2.602 116.305 119.070 -0.270 0.000 2.894 139 H HA 0.729 5.331 4.556 0.077 0.000 0.368 139 H C 0.652 175.763 175.328 -0.362 0.000 1.181 139 H CA -0.749 55.131 56.048 -0.280 0.000 1.146 139 H CB 1.170 30.828 29.762 -0.174 0.000 1.839 139 H HN 0.093 nan 8.280 nan 0.000 0.557 140 H N -0.284 118.879 119.070 0.155 0.000 2.639 140 H HA -0.003 4.599 4.556 0.077 0.000 0.267 140 H C 0.630 176.126 175.328 0.280 0.000 0.958 140 H CA 0.260 56.420 56.048 0.188 0.000 1.221 140 H CB 0.409 30.285 29.762 0.191 0.000 1.446 140 H HN 0.655 nan 8.280 nan 0.000 0.512 141 H N 0.302 119.516 119.070 0.241 0.000 2.639 141 H HA 0.386 4.988 4.556 0.076 0.000 0.373 141 H C 0.159 175.278 175.328 -0.349 0.000 1.372 141 H CA 0.025 56.101 56.048 0.047 0.000 1.448 141 H CB 0.789 30.561 29.762 0.016 0.000 1.544 141 H HN 0.116 nan 8.280 nan 0.000 0.615 142 G N -0.149 108.259 108.800 -0.653 0.000 2.416 142 G HA2 0.479 4.485 3.960 0.077 0.000 0.329 142 G HA3 0.479 4.485 3.960 0.077 0.000 0.329 142 G C -1.029 173.688 174.900 -0.306 0.000 1.173 142 G CA -0.680 43.828 45.100 -0.988 0.000 0.929 142 G HN 0.703 nan 8.290 nan 0.000 0.475 143 E N 0.334 120.392 120.200 -0.236 0.000 2.390 143 E HA 0.398 4.795 4.350 0.077 0.000 0.277 143 E C -1.250 175.310 176.600 -0.066 0.000 0.939 143 E CA -0.658 55.688 56.400 -0.089 0.000 0.769 143 E CB 2.877 32.551 29.700 -0.044 0.000 1.251 143 E HN 0.362 nan 8.360 nan 0.000 0.450 144 I N 2.312 122.868 120.570 -0.023 0.000 2.418 144 I HA 0.377 4.593 4.170 0.077 0.000 0.287 144 I C -0.026 176.096 176.117 0.009 0.000 1.008 144 I CA -0.969 60.332 61.300 0.001 0.000 1.104 144 I CB 1.108 39.128 38.000 0.033 0.000 1.264 144 I HN 0.177 nan 8.210 nan 0.000 0.438 145 R N 3.582 124.083 120.500 0.002 0.000 2.637 145 R HA 0.416 4.803 4.340 0.077 0.000 0.269 145 R C 1.072 177.387 176.300 0.026 0.000 1.089 145 R CA -0.215 55.887 56.100 0.004 0.000 1.177 145 R CB 0.476 30.768 30.300 -0.012 0.000 1.091 145 R HN 0.786 nan 8.270 nan 0.000 0.540 146 A N 1.084 123.919 122.820 0.024 0.000 1.908 146 A HA -0.231 4.136 4.320 0.077 0.000 0.218 146 A C 2.182 179.797 177.584 0.052 0.000 1.181 146 A CA 2.336 54.395 52.037 0.037 0.000 0.627 146 A CB -0.753 18.263 19.000 0.027 0.000 0.818 146 A HN 0.832 nan 8.150 nan 0.000 0.445 147 S N -0.259 115.465 115.700 0.041 0.000 2.383 147 S HA -0.297 4.220 4.470 0.077 0.000 0.229 147 S C 1.924 176.584 174.600 0.100 0.000 1.030 147 S CA 1.643 59.876 58.200 0.054 0.000 1.002 147 S CB -0.607 62.603 63.200 0.016 0.000 0.829 147 S HN 0.717 nan 8.310 nan 0.000 0.467 148 Q N 0.771 120.618 119.800 0.078 0.000 2.123 148 Q HA 0.170 4.556 4.340 0.077 0.000 0.199 148 Q C 2.355 178.502 176.000 0.245 0.000 0.966 148 Q CA 1.200 57.083 55.803 0.133 0.000 0.845 148 Q CB -0.399 28.370 28.738 0.052 0.000 0.907 148 Q HN 0.532 nan 8.270 nan 0.000 0.439 149 L N -0.009 121.308 121.223 0.157 0.000 2.046 149 L HA -0.118 4.268 4.340 0.077 0.000 0.208 149 L C 2.411 179.360 176.870 0.133 0.000 1.077 149 L CA 1.191 56.114 54.840 0.139 0.000 0.747 149 L CB -0.805 41.310 42.059 0.093 0.000 0.896 149 L HN 0.336 nan 8.230 nan 0.000 0.432 150 G N -0.670 108.207 108.800 0.129 0.000 2.421 150 G HA2 -0.330 3.676 3.960 0.077 0.000 0.216 150 G HA3 -0.330 3.676 3.960 0.077 0.000 0.216 150 G C 1.278 176.261 174.900 0.138 0.000 1.171 150 G CA 0.641 45.806 45.100 0.108 0.000 0.775 150 G HN 0.516 nan 8.290 nan 0.000 0.543 151 W N 0.881 122.186 121.300 0.009 0.000 2.335 151 W HA -0.085 4.620 4.660 0.075 0.000 0.311 151 W C 2.186 178.711 176.519 0.010 0.000 1.213 151 W CA 1.532 58.882 57.345 0.008 0.000 1.274 151 W CB -0.426 29.038 29.460 0.008 0.000 1.148 151 W HN 0.160 nan 8.180 nan 0.000 0.498 152 L N 1.631 122.939 121.223 0.142 0.000 2.017 152 L HA -0.040 4.346 4.340 0.077 0.000 0.208 152 L C 2.525 179.307 176.870 -0.147 0.000 1.073 152 L CA 2.812 57.600 54.840 -0.085 0.000 0.745 152 L CB -1.537 40.617 42.059 0.158 0.000 0.894 152 L HN 0.094 nan 8.230 nan 0.000 0.432 153 A N -0.883 121.907 122.820 -0.049 0.000 1.908 153 A HA -0.285 4.082 4.320 0.077 0.000 0.218 153 A C 2.338 179.864 177.584 -0.097 0.000 1.181 153 A CA 1.899 53.905 52.037 -0.052 0.000 0.627 153 A CB -0.757 18.237 19.000 -0.009 0.000 0.818 153 A HN 0.625 nan 8.150 nan 0.000 0.445 154 E N -0.553 119.574 120.200 -0.122 0.000 2.077 154 E HA -0.259 4.138 4.350 0.077 0.000 0.193 154 E C 1.995 178.473 176.600 -0.203 0.000 0.989 154 E CA 1.432 57.750 56.400 -0.136 0.000 0.800 154 E CB -0.121 29.510 29.700 -0.115 0.000 0.746 154 E HN 0.581 nan 8.360 nan 0.000 0.452 155 E N 0.747 120.736 120.200 -0.350 0.000 2.051 155 E HA -0.156 4.240 4.350 0.077 0.000 0.192 155 E C 1.921 178.382 176.600 -0.232 0.000 0.991 155 E CA 1.260 57.432 56.400 -0.381 0.000 0.799 155 E CB -0.285 29.009 29.700 -0.675 0.000 0.748 155 E HN 0.359 nan 8.360 nan 0.000 0.449 156 L N -0.085 121.021 121.223 -0.195 0.000 2.552 156 L HA 0.115 4.501 4.340 0.077 0.000 0.227 156 L C 2.164 178.982 176.870 -0.086 0.000 1.146 156 L CA 0.464 55.233 54.840 -0.120 0.000 0.858 156 L CB -0.327 41.678 42.059 -0.090 0.000 0.969 156 L HN 0.183 nan 8.230 nan 0.000 0.451 157 A N -0.689 122.077 122.820 -0.089 0.000 2.070 157 A HA -0.060 4.307 4.320 0.077 0.000 0.220 157 A C 1.127 178.678 177.584 -0.055 0.000 1.159 157 A CA 1.077 53.076 52.037 -0.063 0.000 0.656 157 A CB -0.434 18.529 19.000 -0.060 0.000 0.800 157 A HN 0.308 nan 8.150 nan 0.000 0.453 158 T N 2.572 117.086 114.554 -0.066 0.000 2.756 158 T HA 0.491 4.888 4.350 0.077 0.000 0.290 158 T C -2.771 171.898 174.700 -0.051 0.000 0.985 158 T CA -1.218 60.850 62.100 -0.053 0.000 0.955 158 T CB 1.672 70.507 68.868 -0.055 0.000 0.930 158 T HN 0.174 nan 8.240 nan 0.000 0.451 159 P HA 0.425 nan 4.420 nan 0.000 0.275 159 P C -0.835 176.447 177.300 -0.029 0.000 1.228 159 P CA -0.546 62.536 63.100 -0.031 0.000 0.786 159 P CB 0.646 32.334 31.700 -0.020 0.000 0.927 160 A N 4.494 127.296 122.820 -0.030 0.000 2.316 160 A HA 0.474 4.840 4.320 0.077 0.000 0.284 160 A C -1.376 176.203 177.584 -0.009 0.000 1.115 160 A CA -1.488 50.533 52.037 -0.026 0.000 0.812 160 A CB -0.471 18.505 19.000 -0.040 0.000 1.064 160 A HN 0.330 nan 8.150 nan 0.000 0.489 161 P HA -0.132 nan 4.420 nan 0.000 0.216 161 P C 0.221 177.543 177.300 0.036 0.000 1.153 161 P CA 1.464 64.576 63.100 0.020 0.000 0.858 161 P CB 0.235 31.953 31.700 0.031 0.000 0.789 162 D N -1.656 118.769 120.400 0.043 0.000 2.462 162 D HA 0.271 4.957 4.640 0.077 0.000 0.221 162 D C 1.147 177.465 176.300 0.030 0.000 1.173 162 D CA 0.474 54.518 54.000 0.073 0.000 0.831 162 D CB 0.408 41.316 40.800 0.180 0.000 1.001 162 D HN 0.072 nan 8.370 nan 0.000 0.499 163 G N 0.611 109.414 108.800 0.004 0.000 2.693 163 G HA2 -0.217 3.789 3.960 0.077 0.000 0.226 163 G HA3 -0.217 3.789 3.960 0.077 0.000 0.226 163 G C -0.274 174.606 174.900 -0.033 0.000 1.354 163 G CA -0.416 44.680 45.100 -0.007 0.000 0.873 163 G HN 0.160 nan 8.290 nan 0.000 0.562 164 T N 0.689 115.228 114.554 -0.025 0.000 2.886 164 T HA 0.594 4.990 4.350 0.077 0.000 0.292 164 T C -0.091 174.598 174.700 -0.019 0.000 1.012 164 T CA -0.550 61.529 62.100 -0.035 0.000 0.982 164 T CB 1.470 70.321 68.868 -0.029 0.000 1.018 164 T HN 0.641 nan 8.240 nan 0.000 0.451 165 I N 3.600 124.150 120.570 -0.033 0.000 2.339 165 I HA 0.355 4.572 4.170 0.077 0.000 0.290 165 I C -0.370 175.745 176.117 -0.004 0.000 0.994 165 I CA -0.857 60.434 61.300 -0.015 0.000 1.191 165 I CB 1.188 39.163 38.000 -0.042 0.000 1.343 165 I HN 0.463 nan 8.210 nan 0.000 0.458 166 L N 6.942 128.177 121.223 0.019 0.000 2.276 166 L HA 0.671 5.058 4.340 0.077 0.000 0.286 166 L C 0.052 176.933 176.870 0.019 0.000 1.061 166 L CA -0.001 54.861 54.840 0.038 0.000 0.807 166 L CB 1.093 43.192 42.059 0.065 0.000 1.177 166 L HN 0.698 nan 8.230 nan 0.000 0.429 167 A N 6.268 129.103 122.820 0.025 0.000 2.303 167 A HA 0.809 5.176 4.320 0.077 0.000 0.320 167 A C -1.241 176.378 177.584 0.058 0.000 1.192 167 A CA -0.468 51.572 52.037 0.005 0.000 0.821 167 A CB 0.670 19.661 19.000 -0.014 0.000 1.188 167 A HN 0.748 nan 8.150 nan 0.000 0.492 168 L N -1.051 120.209 121.223 0.062 0.000 2.654 168 L HA 0.654 5.040 4.340 0.077 0.000 0.257 168 L C 0.441 177.395 176.870 0.139 0.000 1.093 168 L CA -0.556 54.348 54.840 0.107 0.000 0.903 168 L CB 0.398 42.512 42.059 0.092 0.000 1.520 168 L HN 0.626 nan 8.230 nan 0.000 0.402 169 H N -1.261 117.842 119.070 0.055 0.000 2.316 169 H HA 0.336 4.941 4.556 0.081 0.000 0.314 169 H C -0.073 175.210 175.328 -0.075 0.000 1.057 169 H CA 0.997 57.042 56.048 -0.005 0.000 1.402 169 H CB 0.138 29.864 29.762 -0.060 0.000 1.443 169 H HN 0.713 nan 8.280 nan 0.000 0.559 170 H N 2.428 121.429 119.070 -0.115 0.000 2.878 170 H HA 0.193 4.794 4.556 0.076 0.000 0.290 170 H C -2.200 173.047 175.328 -0.136 0.000 1.065 170 H CA -2.056 53.853 56.048 -0.230 0.000 1.477 170 H CB 0.521 30.156 29.762 -0.212 0.000 1.484 170 H HN 0.385 nan 8.280 nan 0.000 0.504 171 P HA 0.061 nan 4.420 nan 0.000 0.276 171 P C -2.497 174.725 177.300 -0.131 0.000 1.230 171 P CA -1.890 61.166 63.100 -0.073 0.000 0.776 171 P CB 0.999 32.659 31.700 -0.066 0.000 0.888 172 P HA 0.173 nan 4.420 nan 0.000 0.226 172 P C -0.245 176.831 177.300 -0.374 0.000 1.783 172 P CA 0.194 62.955 63.100 -0.564 0.000 0.980 172 P CB -0.589 30.276 31.700 -1.391 0.000 1.967 173 I N -2.440 118.046 120.570 -0.141 0.000 2.769 173 I HA 0.667 4.883 4.170 0.077 0.000 0.298 173 I C -2.899 173.225 176.117 0.013 0.000 1.128 173 I CA -3.537 57.747 61.300 -0.027 0.000 1.031 173 I CB 2.070 40.069 38.000 -0.002 0.000 1.235 173 I HN -0.273 nan 8.210 nan 0.000 0.423 174 P HA 0.096 nan 4.420 nan 0.000 0.265 174 P C -0.574 176.765 177.300 0.065 0.000 1.193 174 P CA 0.142 63.275 63.100 0.055 0.000 0.765 174 P CB 0.519 32.255 31.700 0.060 0.000 0.823 175 S N 1.465 117.207 115.700 0.070 0.000 2.455 175 S HA 0.094 4.611 4.470 0.077 0.000 0.278 175 S C 1.470 176.119 174.600 0.081 0.000 1.216 175 S CA -0.602 57.650 58.200 0.088 0.000 1.055 175 S CB 0.137 63.389 63.200 0.088 0.000 0.939 175 S HN 0.429 nan 8.310 nan 0.000 0.494 176 V N 2.483 122.458 119.914 0.101 0.000 3.541 176 V HA 0.354 4.521 4.120 0.077 0.000 0.267 176 V C 0.125 176.247 176.094 0.046 0.000 1.213 176 V CA 0.593 62.937 62.300 0.073 0.000 1.149 176 V CB -0.725 31.147 31.823 0.082 0.000 0.822 176 V HN 0.603 nan 8.190 nan 0.000 0.462 177 L N 0.391 121.650 121.223 0.059 0.000 2.346 177 L HA 0.586 4.972 4.340 0.077 0.000 0.274 177 L C 0.737 177.629 176.870 0.037 0.000 1.007 177 L CA -0.710 54.148 54.840 0.030 0.000 0.818 177 L CB 1.624 43.697 42.059 0.022 0.000 1.284 177 L HN -0.093 nan 8.230 nan 0.000 0.424 178 D N 1.175 121.588 120.400 0.022 0.000 2.144 178 D HA -0.171 4.516 4.640 0.077 0.000 0.199 178 D C 1.775 178.093 176.300 0.030 0.000 0.984 178 D CA 1.408 55.423 54.000 0.025 0.000 0.834 178 D CB 0.120 40.929 40.800 0.014 0.000 0.955 178 D HN 0.496 nan 8.370 nan 0.000 0.465 179 M N 0.700 120.314 119.600 0.022 0.000 2.202 179 M HA -0.075 4.451 4.480 0.077 0.000 0.262 179 M C 1.822 178.147 176.300 0.043 0.000 1.063 179 M CA 1.049 56.361 55.300 0.021 0.000 1.097 179 M CB -0.219 32.381 32.600 -0.001 0.000 1.382 179 M HN 0.010 nan 8.290 nan 0.000 0.413 180 A N -1.417 121.439 122.820 0.059 0.000 2.014 180 A HA -0.016 4.350 4.320 0.077 0.000 0.218 180 A C 2.079 179.737 177.584 0.123 0.000 1.163 180 A CA 1.357 53.449 52.037 0.092 0.000 0.652 180 A CB -0.965 18.099 19.000 0.108 0.000 0.808 180 A HN 0.336 nan 8.150 nan 0.000 0.449 181 V N 0.920 120.889 119.914 0.092 0.000 2.392 181 V HA -0.265 3.901 4.120 0.077 0.000 0.249 181 V C 2.938 179.088 176.094 0.093 0.000 1.059 181 V CA 2.429 64.780 62.300 0.085 0.000 1.051 181 V CB -1.738 30.119 31.823 0.056 0.000 0.658 181 V HN 0.822 nan 8.190 nan 0.000 0.455 182 T N -0.533 114.078 114.554 0.094 0.000 2.962 182 T HA -0.081 4.316 4.350 0.077 0.000 0.270 182 T C 1.331 176.132 174.700 0.167 0.000 1.088 182 T CA 1.495 63.654 62.100 0.098 0.000 1.127 182 T CB -0.217 68.703 68.868 0.087 0.000 0.883 182 T HN 0.620 nan 8.240 nan 0.000 0.493 183 V N -0.647 119.408 119.914 0.236 0.000 3.176 183 V HA 0.384 4.550 4.120 0.077 0.000 0.332 183 V C 0.494 176.856 176.094 0.447 0.000 1.414 183 V CA -0.886 61.646 62.300 0.387 0.000 1.133 183 V CB -0.823 31.274 31.823 0.458 0.000 1.088 183 V HN 0.668 nan 8.190 nan 0.000 0.473 184 E N 0.961 121.331 120.200 0.282 0.000 2.369 184 E HA 0.327 4.724 4.350 0.077 0.000 0.255 184 E C -0.275 176.386 176.600 0.103 0.000 1.172 184 E CA -0.901 55.633 56.400 0.224 0.000 0.932 184 E CB 1.202 30.985 29.700 0.139 0.000 1.040 184 E HN 0.283 nan 8.360 nan 0.000 0.454 185 L N 1.791 123.040 121.223 0.043 0.000 2.418 185 L HA 0.171 4.557 4.340 0.077 0.000 0.274 185 L C -0.177 176.677 176.870 -0.027 0.000 1.135 185 L CA 0.353 55.158 54.840 -0.058 0.000 0.870 185 L CB 0.169 42.196 42.059 -0.054 0.000 1.154 185 L HN 0.487 nan 8.230 nan 0.000 0.462 186 R N 3.318 123.806 120.500 -0.019 0.000 2.528 186 R HA 0.226 4.612 4.340 0.077 0.000 0.271 186 R C -0.060 176.240 176.300 -0.000 0.000 1.056 186 R CA -0.689 55.410 56.100 -0.003 0.000 1.117 186 R CB 0.382 30.682 30.300 -0.000 0.000 1.085 186 R HN 0.706 nan 8.270 nan 0.000 0.530 187 D N 1.189 121.596 120.400 0.012 0.000 2.697 187 D HA -0.170 4.517 4.640 0.077 0.000 0.238 187 D C 0.411 176.742 176.300 0.052 0.000 1.152 187 D CA 0.812 54.830 54.000 0.031 0.000 0.666 187 D CB -0.465 40.350 40.800 0.025 0.000 1.037 187 D HN 0.645 nan 8.370 nan 0.000 0.423 188 Q N -0.383 119.452 119.800 0.058 0.000 2.224 188 Q HA -0.045 4.341 4.340 0.077 0.000 0.203 188 Q C 2.380 178.539 176.000 0.265 0.000 0.970 188 Q CA 1.369 57.233 55.803 0.102 0.000 0.865 188 Q CB 0.025 28.773 28.738 0.016 0.000 0.922 188 Q HN 0.554 nan 8.270 nan 0.000 0.445 189 A N 1.445 124.371 122.820 0.177 0.000 1.883 189 A HA -0.215 4.151 4.320 0.077 0.000 0.217 189 A C 2.328 179.986 177.584 0.124 0.000 1.186 189 A CA 1.774 53.898 52.037 0.146 0.000 0.624 189 A CB -0.849 18.202 19.000 0.085 0.000 0.822 189 A HN 0.414 nan 8.150 nan 0.000 0.444 190 A N -0.624 122.259 122.820 0.106 0.000 1.877 190 A HA -0.042 4.324 4.320 0.077 0.000 0.216 190 A C 2.161 179.812 177.584 0.113 0.000 1.186 190 A CA 1.774 53.862 52.037 0.086 0.000 0.620 190 A CB -0.662 18.378 19.000 0.067 0.000 0.822 190 A HN 0.772 nan 8.150 nan 0.000 0.443 191 L N 0.200 121.524 121.223 0.167 0.000 2.046 191 L HA -0.033 4.353 4.340 0.077 0.000 0.208 191 L C 2.389 179.408 176.870 0.248 0.000 1.077 191 L CA 2.378 57.349 54.840 0.218 0.000 0.747 191 L CB -1.071 41.136 42.059 0.248 0.000 0.896 191 L HN 0.302 nan 8.230 nan 0.000 0.432 192 G N -0.805 108.166 108.800 0.285 0.000 2.440 192 G HA2 -0.291 3.715 3.960 0.077 0.000 0.218 192 G HA3 -0.291 3.715 3.960 0.077 0.000 0.218 192 G C 1.772 176.619 174.900 -0.088 0.000 1.154 192 G CA 0.865 45.901 45.100 -0.105 0.000 0.767 192 G HN 0.406 nan 8.290 nan 0.000 0.552 193 R N -0.411 120.085 120.500 -0.006 0.000 2.096 193 R HA -0.014 4.373 4.340 0.077 0.000 0.235 193 R C 2.662 178.960 176.300 -0.004 0.000 1.127 193 R CA 1.105 57.198 56.100 -0.011 0.000 0.968 193 R CB -0.338 29.968 30.300 0.010 0.000 0.861 193 R HN 0.342 nan 8.270 nan 0.000 0.440 194 V N 1.160 121.089 119.914 0.024 0.000 2.379 194 V HA -0.180 3.987 4.120 0.077 0.000 0.245 194 V C 2.184 178.284 176.094 0.010 0.000 1.044 194 V CA 1.501 63.816 62.300 0.025 0.000 1.036 194 V CB -0.316 31.540 31.823 0.054 0.000 0.664 194 V HN 0.283 nan 8.190 nan 0.000 0.453 195 L N -0.916 120.316 121.223 0.014 0.000 2.240 195 L HA 0.016 4.403 4.340 0.077 0.000 0.211 195 L C 1.435 178.280 176.870 -0.042 0.000 1.106 195 L CA 0.443 55.284 54.840 0.002 0.000 0.793 195 L CB -0.349 41.736 42.059 0.043 0.000 0.927 195 L HN 0.166 nan 8.230 nan 0.000 0.446 196 R N 0.717 121.171 120.500 -0.076 0.000 2.486 196 R HA 0.067 4.453 4.340 0.077 0.000 0.303 196 R C 1.131 177.402 176.300 -0.048 0.000 0.958 196 R CA 0.915 56.966 56.100 -0.082 0.000 1.077 196 R CB 0.063 30.308 30.300 -0.092 0.000 0.921 196 R HN 0.387 nan 8.270 nan 0.000 0.406 197 G N 2.160 110.935 108.800 -0.042 0.000 2.179 197 G HA2 -0.341 3.666 3.960 0.077 0.000 0.260 197 G HA3 -0.341 3.666 3.960 0.077 0.000 0.260 197 G C 0.384 175.271 174.900 -0.022 0.000 0.977 197 G CA 0.612 45.695 45.100 -0.028 0.000 0.641 197 G HN 0.734 nan 8.290 nan 0.000 0.533 198 T N -1.523 113.017 114.554 -0.022 0.000 2.770 198 T HA 0.474 4.870 4.350 0.077 0.000 0.281 198 T C 1.056 175.748 174.700 -0.013 0.000 0.981 198 T CA 0.640 62.728 62.100 -0.020 0.000 0.955 198 T CB 1.202 70.058 68.868 -0.020 0.000 1.060 198 T HN 0.383 nan 8.240 nan 0.000 0.531 199 D N -0.641 119.750 120.400 -0.014 0.000 2.336 199 D HA 0.037 4.723 4.640 0.077 0.000 0.228 199 D C 0.215 176.515 176.300 0.000 0.000 1.120 199 D CA -0.424 53.572 54.000 -0.006 0.000 0.839 199 D CB -0.883 39.911 40.800 -0.010 0.000 0.932 199 D HN 0.302 nan 8.370 nan 0.000 0.509 200 V N 1.442 121.359 119.914 0.004 0.000 2.425 200 V HA 0.042 4.208 4.120 0.077 0.000 0.276 200 V C 1.494 177.608 176.094 0.033 0.000 1.017 200 V CA 0.192 62.504 62.300 0.020 0.000 1.062 200 V CB 0.288 32.131 31.823 0.033 0.000 0.997 200 V HN 0.133 nan 8.190 nan 0.000 0.476 201 R N 3.073 123.597 120.500 0.039 0.000 2.237 201 R HA 0.530 4.917 4.340 0.077 0.000 0.195 201 R C 0.465 176.816 176.300 0.086 0.000 0.956 201 R CA 0.722 56.856 56.100 0.055 0.000 1.029 201 R CB 0.625 30.956 30.300 0.051 0.000 0.972 201 R HN 0.739 nan 8.270 nan 0.000 0.493 202 A N 0.834 123.706 122.820 0.087 0.000 2.594 202 A HA 0.546 4.912 4.320 0.077 0.000 0.296 202 A C -1.427 176.207 177.584 0.084 0.000 1.061 202 A CA -0.689 51.422 52.037 0.122 0.000 0.689 202 A CB 1.264 20.388 19.000 0.208 0.000 1.280 202 A HN 0.066 nan 8.150 nan 0.000 0.406 203 I N 2.178 122.789 120.570 0.068 0.000 2.389 203 I HA 0.364 4.581 4.170 0.077 0.000 0.288 203 I C -0.759 175.345 176.117 -0.021 0.000 0.999 203 I CA -0.388 60.934 61.300 0.036 0.000 1.129 203 I CB 1.539 39.579 38.000 0.065 0.000 1.288 203 I HN 0.493 nan 8.210 nan 0.000 0.444 204 L N 6.304 127.482 121.223 -0.074 0.000 2.289 204 L HA 0.834 5.221 4.340 0.077 0.000 0.285 204 L C 0.155 176.963 176.870 -0.103 0.000 1.049 204 L CA -0.278 54.437 54.840 -0.208 0.000 0.804 204 L CB 1.442 43.176 42.059 -0.542 0.000 1.195 204 L HN 0.710 nan 8.230 nan 0.000 0.428 205 A N 2.011 124.857 122.820 0.043 0.000 2.564 205 A HA 0.957 5.323 4.320 0.077 0.000 0.288 205 A C -0.315 177.343 177.584 0.124 0.000 1.164 205 A CA 0.080 52.153 52.037 0.060 0.000 0.712 205 A CB 1.724 20.712 19.000 -0.019 0.000 1.303 205 A HN 0.738 nan 8.150 nan 0.000 0.418 206 G N -2.166 106.615 108.800 -0.031 0.000 3.291 206 G HA2 0.509 4.515 3.960 0.077 0.000 0.173 206 G HA3 0.509 4.515 3.960 0.077 0.000 0.173 206 G C 0.272 175.037 174.900 -0.226 0.000 1.099 206 G CA 1.201 46.248 45.100 -0.088 0.000 0.794 206 G HN 2.094 nan 8.290 nan 0.000 0.651 207 H N -1.651 117.185 119.070 -0.391 0.000 4.761 207 H HA -0.187 4.413 4.556 0.075 0.000 0.083 207 H C 1.836 177.196 175.328 0.053 0.000 0.591 207 H CA 2.116 57.977 56.048 -0.310 0.000 1.065 207 H CB -1.365 27.975 29.762 -0.703 0.000 0.453 207 H HN 0.202 nan 8.280 nan 0.000 0.755 208 L N -0.033 121.117 121.223 -0.123 0.000 2.313 208 L HA 0.011 4.397 4.340 0.077 0.000 0.214 208 L C 1.063 177.928 176.870 -0.009 0.000 1.119 208 L CA 1.359 56.065 54.840 -0.223 0.000 0.809 208 L CB -0.287 41.413 42.059 -0.598 0.000 0.933 208 L HN 0.570 nan 8.230 nan 0.000 0.449 209 H N -1.758 117.210 119.070 -0.170 0.000 2.992 209 H HA -0.216 4.386 4.556 0.077 0.000 0.266 209 H C -0.779 174.597 175.328 0.081 0.000 1.200 209 H CA 0.884 56.912 56.048 -0.035 0.000 1.135 209 H CB -1.879 27.877 29.762 -0.011 0.000 1.282 209 H HN 0.572 nan 8.280 nan 0.000 0.351 210 Y N -2.968 117.347 120.300 0.025 0.000 2.581 210 Y HA 0.596 5.192 4.550 0.077 0.000 0.337 210 Y C -0.614 175.273 175.900 -0.022 0.000 1.108 210 Y CA -1.136 56.962 58.100 -0.005 0.000 1.033 210 Y CB 0.896 39.357 38.460 0.002 0.000 1.318 210 Y HN -0.062 nan 8.280 nan 0.000 0.459 211 S N 1.847 117.595 115.700 0.079 0.000 2.505 211 S HA 0.611 5.128 4.470 0.077 0.000 0.276 211 S C -0.646 173.971 174.600 0.029 0.000 1.274 211 S CA -0.260 57.933 58.200 -0.012 0.000 1.053 211 S CB 0.501 63.709 63.200 0.013 0.000 0.919 211 S HN 0.641 nan 8.310 nan 0.000 0.490 212 T N 3.029 117.543 114.554 -0.068 0.000 2.933 212 T HA 0.573 4.969 4.350 0.077 0.000 0.305 212 T C -0.843 173.834 174.700 -0.038 0.000 1.092 212 T CA -1.129 60.956 62.100 -0.026 0.000 1.008 212 T CB 1.449 70.255 68.868 -0.103 0.000 1.102 212 T HN 0.754 nan 8.240 nan 0.000 0.469 213 N N 0.168 118.867 118.700 -0.002 0.000 2.277 213 N HA 0.846 5.633 4.740 0.077 0.000 0.286 213 N C -1.071 174.449 175.510 0.016 0.000 1.140 213 N CA -0.954 52.087 53.050 -0.015 0.000 0.799 213 N CB 2.115 40.590 38.487 -0.021 0.000 1.596 213 N HN 0.919 nan 8.380 nan 0.000 0.473 214 A N 0.078 122.909 122.820 0.019 0.000 2.493 214 A HA 0.829 5.196 4.320 0.077 0.000 0.300 214 A C -1.036 176.587 177.584 0.065 0.000 1.152 214 A CA -0.457 51.609 52.037 0.047 0.000 0.643 214 A CB 0.612 19.646 19.000 0.056 0.000 1.316 214 A HN 1.024 nan 8.150 nan 0.000 0.469 215 T N -2.098 112.509 114.554 0.089 0.000 2.918 215 T HA 0.724 5.121 4.350 0.077 0.000 0.286 215 T C -0.999 173.822 174.700 0.202 0.000 1.026 215 T CA -0.399 61.770 62.100 0.115 0.000 1.031 215 T CB 1.391 70.305 68.868 0.078 0.000 1.046 215 T HN 1.483 nan 8.240 nan 0.000 0.479 216 F N 4.148 124.111 119.950 0.020 0.000 2.536 216 F HA 0.445 5.005 4.527 0.056 0.000 0.322 216 F C 0.543 176.356 175.800 0.021 0.000 1.144 216 F CA -1.352 56.661 58.000 0.022 0.000 0.924 216 F CB 1.222 40.236 39.000 0.023 0.000 1.181 216 F HN 0.966 nan 8.300 nan 0.000 0.438 217 V N 3.908 123.534 119.914 -0.479 0.000 5.359 217 V HA -0.123 4.044 4.120 0.077 0.000 0.278 217 V C 0.898 176.888 176.094 -0.174 0.000 0.622 217 V CA 1.350 63.416 62.300 -0.390 0.000 0.649 217 V CB -2.210 29.268 31.823 -0.574 0.000 0.408 217 V HN 2.544 nan 8.190 nan 0.000 0.918 218 G N -0.070 108.686 108.800 -0.074 0.000 2.179 218 G HA2 -0.269 3.737 3.960 0.077 0.000 0.260 218 G HA3 -0.269 3.737 3.960 0.077 0.000 0.260 218 G C 0.019 174.924 174.900 0.009 0.000 0.977 218 G CA 0.199 45.285 45.100 -0.022 0.000 0.641 218 G HN 1.443 nan 8.290 nan 0.000 0.533 219 I N 2.808 123.393 120.570 0.024 0.000 2.336 219 I HA 0.343 4.560 4.170 0.077 0.000 0.292 219 I C -1.917 174.260 176.117 0.100 0.000 0.991 219 I CA -2.605 58.734 61.300 0.065 0.000 1.227 219 I CB 1.717 39.765 38.000 0.079 0.000 1.366 219 I HN -0.149 nan 8.210 nan 0.000 0.466 220 P HA 0.074 nan 4.420 nan 0.000 0.267 220 P C -0.712 176.626 177.300 0.064 0.000 1.205 220 P CA 0.013 63.166 63.100 0.088 0.000 0.765 220 P CB 0.802 32.574 31.700 0.120 0.000 0.828 221 V N 2.820 122.749 119.914 0.025 0.000 2.495 221 V HA 0.467 4.633 4.120 0.077 0.000 0.298 221 V C 0.327 176.354 176.094 -0.112 0.000 1.031 221 V CA -0.357 61.933 62.300 -0.018 0.000 0.871 221 V CB 1.689 33.522 31.823 0.016 0.000 0.988 221 V HN 0.604 nan 8.190 nan 0.000 0.432 222 S N 3.937 119.521 115.700 -0.194 0.000 2.561 222 S HA 0.704 5.221 4.470 0.077 0.000 0.303 222 S C -0.957 173.618 174.600 -0.041 0.000 1.110 222 S CA -0.452 57.602 58.200 -0.243 0.000 1.034 222 S CB 1.515 64.288 63.200 -0.712 0.000 1.010 222 S HN 0.471 nan 8.310 nan 0.000 0.482 223 V N 4.605 124.485 119.914 -0.057 0.000 2.370 223 V HA 0.699 4.865 4.120 0.077 0.000 0.283 223 V C 0.666 176.672 176.094 -0.147 0.000 1.023 223 V CA -0.663 61.601 62.300 -0.060 0.000 0.857 223 V CB 0.973 32.702 31.823 -0.157 0.000 0.985 223 V HN 1.042 nan 8.190 nan 0.000 0.443 224 A N 3.993 126.640 122.820 -0.287 0.000 2.354 224 A HA 0.618 4.984 4.320 0.077 0.000 0.269 224 A C 0.633 178.052 177.584 -0.276 0.000 1.109 224 A CA 0.007 51.781 52.037 -0.440 0.000 0.800 224 A CB 0.834 19.266 19.000 -0.946 0.000 1.045 224 A HN 0.789 nan 8.150 nan 0.000 0.489 225 S N 0.250 115.828 115.700 -0.203 0.000 2.617 225 S HA 0.498 5.015 4.470 0.077 0.000 0.255 225 S C 0.701 175.186 174.600 -0.191 0.000 1.318 225 S CA 0.084 58.194 58.200 -0.150 0.000 0.978 225 S CB 0.240 63.399 63.200 -0.069 0.000 0.961 225 S HN 1.561 nan 8.310 nan 0.000 0.582 226 A N 0.767 123.462 122.820 -0.209 0.000 2.286 226 A HA 0.497 4.863 4.320 0.077 0.000 0.286 226 A C 1.145 178.657 177.584 -0.120 0.000 1.097 226 A CA -0.246 51.634 52.037 -0.262 0.000 0.821 226 A CB 0.092 18.794 19.000 -0.498 0.000 1.076 226 A HN 0.848 nan 8.150 nan 0.000 0.490 227 T N 0.218 114.730 114.554 -0.070 0.000 2.939 227 T HA -0.017 4.380 4.350 0.077 0.000 0.254 227 T C 1.176 175.870 174.700 -0.010 0.000 1.041 227 T CA 1.228 63.315 62.100 -0.023 0.000 1.142 227 T CB -0.703 68.179 68.868 0.024 0.000 0.874 227 T HN 0.963 nan 8.240 nan 0.000 0.452 249 C N -1.902 117.346 119.300 -0.087 0.000 3.316 249 C HA 0.900 5.407 4.460 0.077 0.000 0.360 249 C C -1.209 173.719 174.990 -0.103 0.000 1.560 249 C CA -1.271 57.666 59.018 -0.135 0.000 1.229 249 C CB 1.061 28.714 27.740 -0.145 0.000 1.823 249 C HN 0.768 nan 8.230 nan 0.000 0.440 250 N N 0.220 118.850 118.700 -0.117 0.000 2.370 250 N HA 0.752 5.539 4.740 0.077 0.000 0.303 250 N C -1.345 174.193 175.510 0.047 0.000 1.103 250 N CA -0.388 52.654 53.050 -0.013 0.000 0.848 250 N CB 1.516 40.011 38.487 0.013 0.000 1.235 250 N HN 0.773 nan 8.380 nan 0.000 0.496 251 L N 1.199 122.473 121.223 0.085 0.000 2.307 251 L HA 0.559 4.945 4.340 0.077 0.000 0.282 251 L C -0.825 176.109 176.870 0.107 0.000 1.051 251 L CA -0.843 54.045 54.840 0.080 0.000 0.804 251 L CB 1.283 43.423 42.059 0.134 0.000 1.197 251 L HN 0.147 nan 8.230 nan 0.000 0.431 252 V N 2.463 122.376 119.914 -0.002 0.000 2.407 252 V HA 0.299 4.465 4.120 0.077 0.000 0.291 252 V C -0.984 175.012 176.094 -0.163 0.000 1.018 252 V CA -0.728 61.542 62.300 -0.051 0.000 0.842 252 V CB 1.320 33.120 31.823 -0.037 0.000 0.996 252 V HN 0.597 nan 8.190 nan 0.000 0.426 253 H N 2.563 121.577 119.070 -0.094 0.000 2.541 253 H HA 0.556 5.155 4.556 0.072 0.000 0.316 253 H C -0.399 174.836 175.328 -0.154 0.000 1.043 253 H CA -0.422 55.546 56.048 -0.134 0.000 1.232 253 H CB 1.783 31.507 29.762 -0.064 0.000 1.406 253 H HN 0.442 nan 8.280 nan 0.000 0.469 254 V N 5.656 125.505 119.914 -0.107 0.000 2.334 254 V HA 0.152 4.318 4.120 0.077 0.000 0.267 254 V C -0.369 175.640 176.094 -0.141 0.000 1.040 254 V CA -0.502 61.786 62.300 -0.019 0.000 0.866 254 V CB -0.658 31.234 31.823 0.115 0.000 1.019 254 V HN 0.675 nan 8.190 nan 0.000 0.468 255 Y N 5.766 126.100 120.300 0.057 0.000 2.480 255 Y HA 0.346 4.937 4.550 0.069 0.000 0.323 255 Y C -1.140 174.781 175.900 0.035 0.000 1.267 255 Y CA -1.937 56.183 58.100 0.033 0.000 1.336 255 Y CB 0.575 39.046 38.460 0.019 0.000 1.361 255 Y HN 0.385 nan 8.280 nan 0.000 0.518 256 P HA -0.123 nan 4.420 nan 0.000 0.219 256 P C 0.088 177.449 177.300 0.102 0.000 1.146 256 P CA 1.789 64.956 63.100 0.111 0.000 0.808 256 P CB 0.357 32.107 31.700 0.083 0.000 0.779 257 D N -3.286 117.183 120.400 0.116 0.000 2.500 257 D HA 0.133 4.820 4.640 0.077 0.000 0.218 257 D C 0.394 176.741 176.300 0.078 0.000 1.140 257 D CA 0.571 54.617 54.000 0.076 0.000 0.830 257 D CB 0.868 41.695 40.800 0.045 0.000 1.055 257 D HN 0.064 nan 8.370 nan 0.000 0.512 258 T N -0.424 114.201 114.554 0.119 0.000 2.802 258 T HA 0.456 4.853 4.350 0.077 0.000 0.311 258 T C -1.881 172.915 174.700 0.160 0.000 1.405 258 T CA -0.483 61.683 62.100 0.110 0.000 1.016 258 T CB 1.725 70.629 68.868 0.061 0.000 1.352 258 T HN -0.302 nan 8.240 nan 0.000 0.498 259 V N 3.009 122.990 119.914 0.112 0.000 2.448 259 V HA 0.624 4.790 4.120 0.077 0.000 0.295 259 V C -0.324 175.753 176.094 -0.028 0.000 1.025 259 V CA -0.685 61.641 62.300 0.043 0.000 0.859 259 V CB 1.646 33.467 31.823 -0.004 0.000 0.988 259 V HN 0.749 nan 8.190 nan 0.000 0.431 260 V N 4.860 124.759 119.914 -0.024 0.000 2.398 260 V HA 0.476 4.643 4.120 0.077 0.000 0.286 260 V C -0.378 175.633 176.094 -0.138 0.000 1.026 260 V CA -0.612 61.695 62.300 0.011 0.000 0.868 260 V CB 1.314 33.227 31.823 0.151 0.000 0.982 260 V HN 0.819 nan 8.190 nan 0.000 0.443 261 H N 2.535 121.687 119.070 0.137 0.000 2.511 261 H HA 0.524 5.112 4.556 0.054 0.000 0.328 261 H C -0.672 174.719 175.328 0.105 0.000 1.044 261 H CA -0.415 55.709 56.048 0.127 0.000 1.212 261 H CB 1.915 31.742 29.762 0.108 0.000 1.428 261 H HN 0.553 nan 8.280 nan 0.000 0.483 262 S N 2.529 118.348 115.700 0.198 0.000 2.473 262 S HA 0.251 4.768 4.470 0.077 0.000 0.307 262 S C 0.257 174.917 174.600 0.099 0.000 1.094 262 S CA -0.794 57.486 58.200 0.132 0.000 1.070 262 S CB 2.027 65.299 63.200 0.119 0.000 1.019 262 S HN 0.286 nan 8.310 nan 0.000 0.480 263 V N 4.658 124.612 119.914 0.067 0.000 2.432 263 V HA 0.289 4.455 4.120 0.077 0.000 0.271 263 V C -0.320 175.789 176.094 0.026 0.000 1.046 263 V CA -0.380 61.940 62.300 0.034 0.000 0.945 263 V CB 0.443 32.280 31.823 0.024 0.000 0.992 263 V HN 0.689 nan 8.190 nan 0.000 0.471 264 I N 7.666 128.243 120.570 0.012 0.000 2.330 264 I HA 0.415 4.631 4.170 0.077 0.000 0.286 264 I C -2.076 174.039 176.117 -0.003 0.000 1.025 264 I CA -2.545 58.762 61.300 0.011 0.000 1.197 264 I CB 0.901 38.910 38.000 0.016 0.000 1.358 264 I HN 0.419 nan 8.210 nan 0.000 0.467 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 265 P CB 0.000 31.702 31.700 0.004 0.000 0.726