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 1jwt_1_A DATA FIRST_RESID 1 DATA SEQUENCE TFGSGEADcG LRPLFEKKSL EDKTERELLE SYIDGRIVEG SDAEIGMSPW DATA SEQUENCE QVMLFRKSPQ ELLcGASLIS DRWVLTAAHc LLYPPWDKNF TENDLLVRIG DATA SEQUENCE KHSRTRYERN IEKISMLEKI YIHPRYNWRE NLDRDIALMK LKKPVAFSDY DATA SEQUENCE IHPVcLPDRE TAASLLQAGY KGRVTGWGNL KETWGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAGY KPDEGKRGDA cEGDSGGPFV MKSPFNNRWY DATA SEQUENCE QMGIVSWGEG cDRDGKYGFY THVFRLKKWI QKVIDQFGED FEEIPEEYL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.857 174.700 0.261 0.000 1.109 1 T CA 0.000 62.279 62.100 0.299 0.000 1.349 1 T CB 0.000 69.045 68.868 0.296 0.000 0.612 2 F N 1.783 121.729 119.950 -0.007 0.000 3.248 2 F HA 0.858 5.332 4.527 -0.088 0.000 0.244 2 F C 0.787 176.604 175.800 0.028 0.000 1.581 2 F CA -1.026 56.958 58.000 -0.026 0.000 0.959 2 F CB -0.417 38.558 39.000 -0.041 0.000 1.844 2 F HN 0.501 nan 8.300 nan 0.000 0.343 3 G N 1.392 109.690 108.800 -0.837 0.000 2.215 3 G HA2 0.224 4.131 3.960 -0.087 0.000 0.266 3 G HA3 0.224 4.131 3.960 -0.087 0.000 0.266 3 G C 0.072 174.345 174.900 -1.045 0.000 0.831 3 G CA 0.603 45.118 45.100 -0.975 0.000 1.010 3 G HN 1.186 nan 8.290 nan 0.000 0.346 4 S N 1.707 117.158 115.700 -0.414 0.000 3.415 4 S HA -0.073 4.345 4.470 -0.087 0.000 0.257 4 S C 2.011 176.505 174.600 -0.176 0.000 0.773 4 S CA 1.387 59.473 58.200 -0.189 0.000 1.382 4 S CB -1.447 61.717 63.200 -0.060 0.000 1.146 4 S HN 2.563 nan 8.310 nan 0.000 0.432 5 G N 1.807 110.542 108.800 -0.109 0.000 2.793 5 G HA2 -0.332 3.576 3.960 -0.087 0.000 0.334 5 G HA3 -0.332 3.576 3.960 -0.087 0.000 0.334 5 G C -0.068 174.912 174.900 0.134 0.000 1.186 5 G CA 1.101 46.215 45.100 0.023 0.000 0.960 5 G HN 0.801 nan 8.290 nan 0.000 0.562 6 E N -1.903 118.392 120.200 0.157 0.000 2.415 6 E HA 0.583 4.881 4.350 -0.087 0.000 0.271 6 E C 1.167 177.881 176.600 0.190 0.000 1.094 6 E CA 0.160 56.688 56.400 0.213 0.000 0.881 6 E CB 0.650 30.451 29.700 0.169 0.000 1.581 6 E HN 1.016 nan 8.360 nan 0.000 0.460 7 A N 0.119 123.052 122.820 0.189 0.000 1.872 7 A HA -0.120 4.148 4.320 -0.087 0.000 0.214 7 A C 1.233 178.915 177.584 0.163 0.000 1.187 7 A CA 2.158 54.293 52.037 0.164 0.000 0.614 7 A CB -0.122 18.970 19.000 0.153 0.000 0.826 7 A HN 0.362 nan 8.150 nan 0.000 0.442 8 D N -0.831 119.689 120.400 0.201 0.000 2.402 8 D HA 0.092 4.680 4.640 -0.087 0.000 0.216 8 D C 0.520 176.998 176.300 0.296 0.000 1.128 8 D CA -0.006 54.148 54.000 0.256 0.000 0.833 8 D CB -0.421 40.598 40.800 0.365 0.000 0.971 8 D HN 0.520 nan 8.370 nan 0.000 0.503 9 c N -1.163 117.535 118.600 0.163 0.000 2.679 9 c HA 0.588 5.105 4.570 -0.087 0.000 0.417 9 c C 2.011 176.172 174.090 0.117 0.000 1.302 9 c CA 0.218 56.608 56.329 0.101 0.000 1.973 9 c CB 0.071 42.597 42.510 0.027 0.000 2.715 9 c HN 0.512 nan 8.230 nan 0.000 0.628 10 G N 2.461 111.356 108.800 0.159 0.000 2.196 10 G HA2 -0.265 3.643 3.960 -0.087 0.000 0.268 10 G HA3 -0.265 3.643 3.960 -0.087 0.000 0.268 10 G C -0.168 174.923 174.900 0.319 0.000 0.975 10 G CA 0.736 45.922 45.100 0.144 0.000 0.648 10 G HN 1.037 nan 8.290 nan 0.000 0.538 11 L N 1.363 122.757 121.223 0.284 0.000 2.268 11 L HA 0.480 4.768 4.340 -0.087 0.000 0.289 11 L C 1.084 178.000 176.870 0.076 0.000 1.064 11 L CA -0.752 54.212 54.840 0.208 0.000 0.824 11 L CB 0.913 43.039 42.059 0.112 0.000 1.202 11 L HN 0.101 nan 8.230 nan 0.000 0.433 12 R N 3.869 124.478 120.500 0.183 0.000 2.537 12 R HA 0.101 4.389 4.340 -0.087 0.000 0.280 12 R C -1.470 174.732 176.300 -0.162 0.000 1.058 12 R CA -1.405 54.691 56.100 -0.006 0.000 1.057 12 R CB 0.275 30.634 30.300 0.099 0.000 0.973 12 R HN 0.324 nan 8.270 nan 0.000 0.438 13 P HA -0.158 nan 4.420 nan 0.000 0.219 13 P C 0.667 177.802 177.300 -0.275 0.000 1.146 13 P CA 0.943 63.866 63.100 -0.295 0.000 0.808 13 P CB 0.233 31.746 31.700 -0.311 0.000 0.779 14 L N -3.638 117.373 121.223 -0.353 0.000 2.567 14 L HA 0.188 4.476 4.340 -0.087 0.000 0.225 14 L C 1.201 177.669 176.870 -0.670 0.000 1.119 14 L CA 1.204 55.710 54.840 -0.558 0.000 0.871 14 L CB -0.432 41.188 42.059 -0.732 0.000 1.036 14 L HN -0.140 nan 8.230 nan 0.000 0.459 15 F N -1.729 118.179 119.950 -0.070 0.000 1.996 15 F HA 0.166 4.640 4.527 -0.089 0.000 0.222 15 F C 2.084 177.892 175.800 0.013 0.000 1.203 15 F CA -0.276 57.715 58.000 -0.014 0.000 1.296 15 F CB -0.600 38.412 39.000 0.021 0.000 1.782 15 F HN -0.297 nan 8.300 nan 0.000 0.334 16 E N 1.119 121.489 120.200 0.284 0.000 2.136 16 E HA -0.229 4.069 4.350 -0.087 0.000 0.202 16 E C 1.733 178.381 176.600 0.080 0.000 1.019 16 E CA 1.744 58.243 56.400 0.165 0.000 0.819 16 E CB -0.313 29.494 29.700 0.178 0.000 0.739 16 E HN 0.224 nan 8.360 nan 0.000 0.458 17 K N -0.041 120.382 120.400 0.038 0.000 2.365 17 K HA -0.032 4.235 4.320 -0.087 0.000 0.199 17 K C 0.909 177.494 176.600 -0.024 0.000 1.045 17 K CA 0.785 57.064 56.287 -0.013 0.000 0.962 17 K CB 0.163 32.623 32.500 -0.066 0.000 0.759 17 K HN 0.101 nan 8.250 nan 0.000 0.469 18 K N -0.704 119.681 120.400 -0.024 0.000 2.413 18 K HA 0.130 4.398 4.320 -0.087 0.000 0.204 18 K C 0.203 176.805 176.600 0.002 0.000 1.041 18 K CA -0.040 56.229 56.287 -0.030 0.000 1.082 18 K CB 1.078 33.534 32.500 -0.074 0.000 0.871 18 K HN -0.190 nan 8.250 nan 0.000 0.535 19 S N 1.043 116.764 115.700 0.035 0.000 3.561 19 S HA -0.124 4.294 4.470 -0.087 0.000 0.318 19 S C -0.075 174.573 174.600 0.078 0.000 1.181 19 S CA 0.275 58.508 58.200 0.054 0.000 0.916 19 S CB -1.293 61.927 63.200 0.033 0.000 0.966 19 S HN 0.298 nan 8.310 nan 0.000 0.550 20 L N 1.631 122.929 121.223 0.126 0.000 2.307 20 L HA 0.504 4.792 4.340 -0.087 0.000 0.282 20 L C 0.805 177.859 176.870 0.307 0.000 1.051 20 L CA -0.583 54.379 54.840 0.203 0.000 0.804 20 L CB 0.824 43.004 42.059 0.203 0.000 1.197 20 L HN 0.229 nan 8.230 nan 0.000 0.431 21 E N 1.173 121.482 120.200 0.182 0.000 2.318 21 E HA 0.192 4.490 4.350 -0.087 0.000 0.265 21 E C -1.085 175.470 176.600 -0.075 0.000 1.069 21 E CA -0.657 55.785 56.400 0.071 0.000 0.893 21 E CB 1.296 31.006 29.700 0.017 0.000 1.076 21 E HN 0.614 nan 8.360 nan 0.000 0.414 22 D N -0.702 119.452 120.400 -0.411 0.000 2.225 22 D HA 0.075 4.662 4.640 -0.087 0.000 0.249 22 D C 0.013 176.183 176.300 -0.217 0.000 1.052 22 D CA -0.786 52.879 54.000 -0.559 0.000 0.909 22 D CB 0.816 41.066 40.800 -0.916 0.000 1.186 22 D HN 0.270 nan 8.370 nan 0.000 0.431 23 K N -0.300 120.016 120.400 -0.141 0.000 2.630 23 K HA 0.053 4.321 4.320 -0.087 0.000 0.204 23 K C 0.342 176.906 176.600 -0.059 0.000 1.024 23 K CA 0.165 56.412 56.287 -0.066 0.000 1.157 23 K CB -0.423 32.060 32.500 -0.027 0.000 0.899 23 K HN 0.508 nan 8.250 nan 0.000 0.501 24 T N -3.849 110.663 114.554 -0.070 0.000 3.144 24 T HA 0.175 4.473 4.350 -0.087 0.000 0.290 24 T C 0.859 175.539 174.700 -0.032 0.000 0.966 24 T CA -0.566 61.507 62.100 -0.045 0.000 0.907 24 T CB 0.125 68.974 68.868 -0.032 0.000 1.152 24 T HN 0.197 nan 8.240 nan 0.000 0.532 25 E N 2.660 122.853 120.200 -0.012 0.000 2.037 25 E HA -0.329 3.969 4.350 -0.087 0.000 0.214 25 E C 2.357 178.890 176.600 -0.111 0.000 1.041 25 E CA 1.838 58.231 56.400 -0.011 0.000 0.872 25 E CB -0.314 29.383 29.700 -0.005 0.000 0.785 25 E HN 0.358 nan 8.360 nan 0.000 0.476 26 R N 1.624 122.058 120.500 -0.110 0.000 2.327 26 R HA -0.374 3.913 4.340 -0.087 0.000 0.239 26 R C 1.727 177.927 176.300 -0.167 0.000 1.085 26 R CA 2.686 58.707 56.100 -0.132 0.000 0.890 26 R CB -1.370 28.876 30.300 -0.091 0.000 0.983 26 R HN 0.468 nan 8.270 nan 0.000 0.419 27 E N 0.048 120.172 120.200 -0.128 0.000 2.070 27 E HA -0.185 4.113 4.350 -0.087 0.000 0.197 27 E C 2.209 178.670 176.600 -0.231 0.000 1.004 27 E CA 1.682 58.002 56.400 -0.133 0.000 0.805 27 E CB -0.074 29.587 29.700 -0.064 0.000 0.744 27 E HN 0.320 nan 8.360 nan 0.000 0.451 28 L N 0.704 121.774 121.223 -0.255 0.000 1.933 28 L HA -0.276 4.012 4.340 -0.087 0.000 0.220 28 L C 2.421 178.732 176.870 -0.932 0.000 1.078 28 L CA 1.511 56.062 54.840 -0.482 0.000 0.773 28 L CB -1.001 40.865 42.059 -0.321 0.000 0.890 28 L HN 0.285 nan 8.230 nan 0.000 0.434 29 L N -0.446 120.319 121.223 -0.763 0.000 2.137 29 L HA -0.268 4.019 4.340 -0.087 0.000 0.213 29 L C 2.524 179.007 176.870 -0.645 0.000 1.085 29 L CA 1.769 56.143 54.840 -0.775 0.000 0.760 29 L CB -1.285 40.547 42.059 -0.379 0.000 0.893 29 L HN 0.511 nan 8.230 nan 0.000 0.434 30 E N -0.275 119.649 120.200 -0.460 0.000 2.153 30 E HA -0.185 4.113 4.350 -0.087 0.000 0.194 30 E C 2.217 178.611 176.600 -0.343 0.000 0.988 30 E CA 1.444 57.653 56.400 -0.318 0.000 0.811 30 E CB -0.004 29.571 29.700 -0.208 0.000 0.746 30 E HN 0.591 nan 8.360 nan 0.000 0.466 31 S N 0.479 115.888 115.700 -0.484 0.000 2.402 31 S HA -0.162 4.256 4.470 -0.087 0.000 0.229 31 S C 1.198 175.460 174.600 -0.564 0.000 1.021 31 S CA 0.618 58.579 58.200 -0.399 0.000 0.974 31 S CB -0.421 62.600 63.200 -0.298 0.000 0.800 31 S HN 0.242 nan 8.310 nan 0.000 0.484 32 Y N 4.867 124.731 120.300 -0.728 0.000 2.871 32 Y HA 0.380 4.877 4.550 -0.088 0.000 0.378 32 Y C 1.108 176.697 175.900 -0.517 0.000 1.069 32 Y CA -2.108 55.343 58.100 -1.082 0.000 1.662 32 Y CB -1.728 36.206 38.460 -0.877 0.000 1.561 32 Y HN 0.277 nan 8.280 nan 0.000 0.483 33 I N -0.986 119.457 120.570 -0.211 0.000 3.704 33 I HA -0.421 3.696 4.170 -0.087 0.000 0.126 33 I C 0.328 176.380 176.117 -0.109 0.000 1.017 33 I CA 0.966 62.205 61.300 -0.102 0.000 2.740 33 I CB -1.820 36.174 38.000 -0.010 0.000 1.302 33 I HN 0.493 nan 8.210 nan 0.000 0.342 34 D N 2.826 123.138 120.400 -0.146 0.000 3.229 34 D HA -0.119 4.469 4.640 -0.087 0.000 0.210 34 D C 1.033 177.219 176.300 -0.191 0.000 1.549 34 D CA 3.328 57.229 54.000 -0.165 0.000 1.062 34 D CB -1.011 39.716 40.800 -0.121 0.000 0.665 34 D HN 0.849 nan 8.370 nan 0.000 0.766 35 G N -1.761 106.938 108.800 -0.169 0.000 3.244 35 G HA2 0.282 4.190 3.960 -0.087 0.000 0.197 35 G HA3 0.282 4.190 3.960 -0.087 0.000 0.197 35 G C 0.239 175.035 174.900 -0.173 0.000 1.531 35 G CA 0.406 45.398 45.100 -0.180 0.000 0.747 35 G HN 0.457 nan 8.290 nan 0.000 0.763 36 R N 0.230 120.655 120.500 -0.124 0.000 2.369 36 R HA 0.189 4.477 4.340 -0.087 0.000 0.200 36 R C -0.231 176.034 176.300 -0.058 0.000 1.046 36 R CA 0.429 56.480 56.100 -0.081 0.000 1.057 36 R CB -0.791 29.477 30.300 -0.052 0.000 0.888 36 R HN 0.253 nan 8.270 nan 0.000 0.474 37 I N -0.426 120.170 120.570 0.044 0.000 2.780 37 I HA -0.053 4.064 4.170 -0.087 0.000 0.280 37 I C -0.915 175.213 176.117 0.019 0.000 1.587 37 I CA -0.602 60.718 61.300 0.034 0.000 1.226 37 I CB 0.090 38.096 38.000 0.010 0.000 1.612 37 I HN -0.342 nan 8.210 nan 0.000 0.412 38 V N 5.595 125.527 119.914 0.030 0.000 2.775 38 V HA 0.222 4.289 4.120 -0.087 0.000 0.299 38 V C 1.392 177.500 176.094 0.025 0.000 1.062 38 V CA -0.036 62.274 62.300 0.016 0.000 1.063 38 V CB 0.823 32.660 31.823 0.023 0.000 0.994 38 V HN 0.853 nan 8.190 nan 0.000 0.483 39 E N 1.212 121.418 120.200 0.010 0.000 2.365 39 E HA -0.212 4.086 4.350 -0.087 0.000 0.237 39 E C 0.390 177.007 176.600 0.029 0.000 1.238 39 E CA 1.079 57.489 56.400 0.017 0.000 0.718 39 E CB -0.913 28.802 29.700 0.024 0.000 1.218 39 E HN 0.990 nan 8.360 nan 0.000 0.387 40 G N 0.126 108.937 108.800 0.018 0.000 2.542 40 G HA2 0.522 4.430 3.960 -0.087 0.000 0.311 40 G HA3 0.522 4.430 3.960 -0.087 0.000 0.311 40 G C -0.033 174.865 174.900 -0.003 0.000 1.298 40 G CA 0.076 45.186 45.100 0.016 0.000 0.973 40 G HN 0.133 nan 8.290 nan 0.000 0.487 41 S N 1.216 116.912 115.700 -0.006 0.000 2.645 41 S HA 0.356 4.774 4.470 -0.087 0.000 0.266 41 S C -0.105 174.482 174.600 -0.020 0.000 1.258 41 S CA -0.695 57.498 58.200 -0.011 0.000 0.990 41 S CB 1.039 64.236 63.200 -0.006 0.000 0.967 41 S HN 0.491 nan 8.310 nan 0.000 0.556 42 D N 1.358 121.750 120.400 -0.013 0.000 2.703 42 D HA 0.303 4.891 4.640 -0.087 0.000 0.225 42 D C 0.337 176.638 176.300 0.002 0.000 1.119 42 D CA 1.037 55.033 54.000 -0.008 0.000 0.845 42 D CB 0.107 40.921 40.800 0.024 0.000 1.182 42 D HN 0.856 nan 8.370 nan 0.000 0.493 43 A N 3.070 125.891 122.820 0.000 0.000 2.316 43 A HA 0.317 4.585 4.320 -0.087 0.000 0.284 43 A C 0.321 177.993 177.584 0.147 0.000 1.115 43 A CA -0.606 51.448 52.037 0.028 0.000 0.812 43 A CB 0.462 19.441 19.000 -0.034 0.000 1.064 43 A HN 0.533 nan 8.150 nan 0.000 0.489 44 E N 1.464 121.713 120.200 0.082 0.000 2.349 44 E HA 0.272 4.569 4.350 -0.087 0.000 0.265 44 E C -0.441 176.222 176.600 0.105 0.000 1.064 44 E CA -0.545 55.926 56.400 0.119 0.000 0.886 44 E CB 0.824 30.629 29.700 0.175 0.000 1.036 44 E HN 0.498 nan 8.360 nan 0.000 0.413 45 I N 2.142 122.716 120.570 0.007 0.000 2.587 45 I HA -0.001 4.117 4.170 -0.087 0.000 0.284 45 I C 1.389 177.513 176.117 0.011 0.000 1.134 45 I CA 0.883 62.130 61.300 -0.087 0.000 1.410 45 I CB -0.410 37.507 38.000 -0.138 0.000 1.392 45 I HN 1.007 nan 8.210 nan 0.000 0.545 46 G N 5.387 114.213 108.800 0.044 0.000 2.217 46 G HA2 -0.313 3.594 3.960 -0.087 0.000 0.246 46 G HA3 -0.313 3.594 3.960 -0.087 0.000 0.246 46 G C 0.948 175.844 174.900 -0.007 0.000 0.990 46 G CA 0.384 45.447 45.100 -0.063 0.000 0.627 46 G HN 0.561 nan 8.290 nan 0.000 0.522 47 M N 0.562 120.256 119.600 0.156 0.000 2.374 47 M HA 0.174 4.601 4.480 -0.087 0.000 0.264 47 M C 1.287 177.350 176.300 -0.395 0.000 1.067 47 M CA 1.807 57.137 55.300 0.050 0.000 1.103 47 M CB 0.097 32.675 32.600 -0.035 0.000 1.402 47 M HN 0.213 nan 8.290 nan 0.000 0.444 48 S N -0.241 115.161 115.700 -0.498 0.000 2.272 48 S HA 0.277 4.695 4.470 -0.087 0.000 0.207 48 S C -2.021 171.881 174.600 -1.163 0.000 1.336 48 S CA -1.246 56.392 58.200 -0.937 0.000 1.259 48 S CB 0.407 63.280 63.200 -0.545 0.000 1.130 48 S HN 0.129 nan 8.310 nan 0.000 0.444 49 P HA -0.085 nan 4.420 nan 0.000 0.216 49 P C 1.106 178.156 177.300 -0.417 0.000 1.150 49 P CA 0.990 63.714 63.100 -0.627 0.000 0.837 49 P CB -0.117 31.335 31.700 -0.413 0.000 0.786 50 W N 0.006 121.289 121.300 -0.030 0.000 2.392 50 W HA -0.033 4.581 4.660 -0.077 0.000 0.279 50 W C 0.780 177.316 176.519 0.029 0.000 1.225 50 W CA -0.125 57.210 57.345 -0.017 0.000 1.233 50 W CB -2.125 27.320 29.460 -0.025 0.000 1.122 50 W HN -0.054 nan 8.180 nan 0.000 0.561 51 Q N 1.863 121.634 119.800 -0.049 0.000 2.239 51 Q HA 0.182 4.470 4.340 -0.087 0.000 0.286 51 Q C -0.506 175.615 176.000 0.202 0.000 1.102 51 Q CA 0.150 56.015 55.803 0.104 0.000 0.936 51 Q CB 0.602 29.301 28.738 -0.066 0.000 1.127 51 Q HN 0.093 nan 8.270 nan 0.000 0.380 52 V N 5.680 125.751 119.914 0.260 0.000 2.617 52 V HA 0.308 4.375 4.120 -0.087 0.000 0.298 52 V C 0.130 176.475 176.094 0.418 0.000 1.048 52 V CA -0.676 61.795 62.300 0.286 0.000 0.964 52 V CB 1.559 33.507 31.823 0.207 0.000 1.004 52 V HN 0.906 nan 8.190 nan 0.000 0.466 53 M N 4.828 124.617 119.600 0.315 0.000 2.209 53 M HA 0.468 4.896 4.480 -0.087 0.000 0.355 53 M C -1.126 175.276 176.300 0.169 0.000 1.171 53 M CA -0.342 55.087 55.300 0.214 0.000 1.069 53 M CB 0.861 33.354 32.600 -0.178 0.000 1.622 53 M HN 0.563 nan 8.290 nan 0.000 0.459 54 L N 6.149 127.482 121.223 0.183 0.000 2.255 54 L HA 0.429 4.717 4.340 -0.087 0.000 0.289 54 L C -1.613 175.318 176.870 0.101 0.000 1.046 54 L CA -0.319 54.599 54.840 0.131 0.000 0.816 54 L CB 0.565 42.689 42.059 0.108 0.000 1.197 54 L HN 0.771 nan 8.230 nan 0.000 0.427 55 F N 4.811 124.696 119.950 -0.108 0.000 2.458 55 F HA 0.453 4.931 4.527 -0.081 0.000 0.330 55 F C 0.278 175.940 175.800 -0.231 0.000 1.082 55 F CA -0.664 57.237 58.000 -0.165 0.000 0.995 55 F CB 1.273 40.188 39.000 -0.141 0.000 1.170 55 F HN 0.381 nan 8.300 nan 0.000 0.478 56 R N 5.303 125.310 120.500 -0.822 0.000 2.207 56 R HA 0.214 4.501 4.340 -0.087 0.000 0.334 56 R C 0.935 176.988 176.300 -0.413 0.000 1.013 56 R CA -0.372 55.349 56.100 -0.631 0.000 0.858 56 R CB 0.938 30.831 30.300 -0.678 0.000 1.094 56 R HN 0.830 nan 8.270 nan 0.000 0.457 57 K N 1.079 121.400 120.400 -0.132 0.000 1.987 57 K HA -0.119 4.148 4.320 -0.087 0.000 0.216 57 K C 0.445 177.002 176.600 -0.071 0.000 1.051 57 K CA 1.488 57.763 56.287 -0.020 0.000 0.942 57 K CB -0.107 32.391 32.500 -0.003 0.000 0.722 57 K HN 0.372 nan 8.250 nan 0.000 0.444 58 S N 0.604 116.252 115.700 -0.086 0.000 2.614 58 S HA 0.313 4.730 4.470 -0.087 0.000 0.288 58 S C -2.565 172.006 174.600 -0.049 0.000 1.137 58 S CA -1.820 56.341 58.200 -0.065 0.000 0.992 58 S CB 1.527 64.714 63.200 -0.020 0.000 1.026 58 S HN -0.037 nan 8.310 nan 0.000 0.486 59 P HA 0.068 nan 4.420 nan 0.000 0.278 59 P C -0.743 176.414 177.300 -0.238 0.000 1.270 59 P CA -0.199 62.831 63.100 -0.118 0.000 0.800 59 P CB 0.362 32.001 31.700 -0.102 0.000 1.142 60 Q N 0.126 119.772 119.800 -0.256 0.000 3.027 60 Q HA 0.075 4.363 4.340 -0.087 0.000 0.260 60 Q C 0.404 175.831 176.000 -0.956 0.000 1.379 60 Q CA -0.092 55.452 55.803 -0.432 0.000 1.038 60 Q CB -0.084 28.618 28.738 -0.059 0.000 1.578 60 Q HN 0.403 nan 8.270 nan 0.000 0.571 61 E N 0.346 119.902 120.200 -1.073 0.000 2.405 61 E HA 0.451 4.749 4.350 -0.087 0.000 0.249 61 E C -0.790 175.078 176.600 -1.220 0.000 1.028 61 E CA -1.071 54.661 56.400 -1.112 0.000 0.897 61 E CB 1.142 30.500 29.700 -0.571 0.000 1.262 61 E HN 0.140 nan 8.360 nan 0.000 0.442 62 L N 1.830 122.675 121.223 -0.631 0.000 2.264 62 L HA 0.218 4.506 4.340 -0.087 0.000 0.287 62 L C 0.120 176.934 176.870 -0.093 0.000 1.039 62 L CA -0.395 54.309 54.840 -0.228 0.000 0.829 62 L CB 0.619 42.716 42.059 0.062 0.000 1.211 62 L HN 0.703 nan 8.230 nan 0.000 0.427 63 L N 2.927 124.093 121.223 -0.095 0.000 2.554 63 L HA 0.512 4.800 4.340 -0.087 0.000 0.225 63 L C 0.163 177.096 176.870 0.104 0.000 1.104 63 L CA 0.088 54.930 54.840 0.004 0.000 0.866 63 L CB 0.178 42.208 42.059 -0.048 0.000 1.047 63 L HN 0.606 nan 8.230 nan 0.000 0.468 64 c N -1.333 117.338 118.600 0.117 0.000 3.249 64 c HA 0.749 5.267 4.570 -0.087 0.000 0.350 64 c C 0.656 174.888 174.090 0.237 0.000 1.431 64 c CA -0.497 55.930 56.329 0.164 0.000 1.209 64 c CB 1.025 43.602 42.510 0.111 0.000 1.546 64 c HN 0.487 nan 8.230 nan 0.000 0.450 65 G N -0.245 108.704 108.800 0.249 0.000 2.753 65 G HA2 0.944 4.852 3.960 -0.087 0.000 0.285 65 G HA3 0.944 4.852 3.960 -0.087 0.000 0.285 65 G C -0.819 174.211 174.900 0.216 0.000 1.344 65 G CA 0.245 45.518 45.100 0.287 0.000 1.050 65 G HN 1.730 nan 8.290 nan 0.000 0.532 66 A N -1.509 121.452 122.820 0.234 0.000 2.540 66 A HA 0.801 5.068 4.320 -0.087 0.000 0.291 66 A C -0.464 177.257 177.584 0.229 0.000 1.083 66 A CA 0.304 52.466 52.037 0.207 0.000 0.650 66 A CB 0.986 20.103 19.000 0.194 0.000 1.292 66 A HN 2.055 nan 8.150 nan 0.000 0.435 67 S N -0.128 115.705 115.700 0.221 0.000 2.632 67 S HA 0.778 5.196 4.470 -0.087 0.000 0.289 67 S C -1.093 173.647 174.600 0.232 0.000 1.115 67 S CA -0.638 57.710 58.200 0.248 0.000 0.889 67 S CB 1.586 64.931 63.200 0.243 0.000 1.116 67 S HN 1.443 nan 8.310 nan 0.000 0.486 68 L N 3.347 124.722 121.223 0.253 0.000 2.282 68 L HA 0.569 4.857 4.340 -0.087 0.000 0.288 68 L C -0.122 176.861 176.870 0.188 0.000 1.033 68 L CA -0.592 54.377 54.840 0.215 0.000 0.807 68 L CB 1.167 43.337 42.059 0.185 0.000 1.209 68 L HN 1.014 nan 8.230 nan 0.000 0.423 69 I N 0.510 121.199 120.570 0.199 0.000 4.624 69 I HA 0.266 4.384 4.170 -0.087 0.000 0.327 69 I C 0.391 176.626 176.117 0.196 0.000 1.295 69 I CA -0.115 61.287 61.300 0.170 0.000 1.267 69 I CB 0.834 38.929 38.000 0.158 0.000 1.249 69 I HN 0.484 nan 8.210 nan 0.000 0.440 70 S N 0.463 116.325 115.700 0.270 0.000 2.819 70 S HA 0.256 4.673 4.470 -0.087 0.000 0.299 70 S C 0.320 175.109 174.600 0.314 0.000 1.192 70 S CA -0.051 58.323 58.200 0.290 0.000 0.847 70 S CB 0.788 64.181 63.200 0.321 0.000 1.224 70 S HN 0.319 nan 8.310 nan 0.000 0.537 71 D N 0.284 120.884 120.400 0.333 0.000 2.221 71 D HA -0.182 4.406 4.640 -0.087 0.000 0.204 71 D C 0.857 177.246 176.300 0.149 0.000 0.982 71 D CA 0.884 55.050 54.000 0.278 0.000 0.857 71 D CB -0.106 40.788 40.800 0.158 0.000 0.934 71 D HN 0.484 nan 8.370 nan 0.000 0.475 72 R N -1.109 119.454 120.500 0.105 0.000 2.652 72 R HA 0.233 4.521 4.340 -0.087 0.000 0.372 72 R C -0.943 175.152 176.300 -0.342 0.000 1.104 72 R CA -0.395 55.642 56.100 -0.104 0.000 1.072 72 R CB 0.375 30.531 30.300 -0.241 0.000 1.367 72 R HN 0.071 nan 8.270 nan 0.000 0.577 73 W N -0.355 120.999 121.300 0.090 0.000 2.998 73 W HA 0.441 5.049 4.660 -0.087 0.000 0.335 73 W C -0.374 176.205 176.519 0.100 0.000 1.110 73 W CA -0.649 56.746 57.345 0.084 0.000 1.230 73 W CB 1.370 30.869 29.460 0.066 0.000 1.405 73 W HN -0.322 nan 8.180 nan 0.000 0.493 74 V N 3.235 123.356 119.914 0.344 0.000 3.193 74 V HA 0.619 4.687 4.120 -0.087 0.000 0.320 74 V C -1.127 175.151 176.094 0.307 0.000 1.112 74 V CA -1.119 61.348 62.300 0.279 0.000 1.026 74 V CB 1.910 33.852 31.823 0.198 0.000 1.128 74 V HN 0.349 nan 8.190 nan 0.000 0.452 75 L N 1.559 122.930 121.223 0.248 0.000 2.516 75 L HA 0.710 4.997 4.340 -0.087 0.000 0.267 75 L C -0.454 176.536 176.870 0.200 0.000 0.957 75 L CA 0.525 55.505 54.840 0.235 0.000 0.860 75 L CB 1.918 44.106 42.059 0.215 0.000 1.265 75 L HN 0.833 nan 8.230 nan 0.000 0.403 76 T N 2.850 117.514 114.554 0.183 0.000 2.693 76 T HA 0.910 5.207 4.350 -0.087 0.000 0.278 76 T C -0.705 174.045 174.700 0.084 0.000 0.994 76 T CA 0.021 62.198 62.100 0.129 0.000 1.033 76 T CB 1.379 70.312 68.868 0.109 0.000 1.342 76 T HN 0.866 nan 8.240 nan 0.000 0.538 77 A N 0.336 123.154 122.820 -0.002 0.000 2.316 77 A HA 0.708 4.976 4.320 -0.087 0.000 0.284 77 A C 1.426 178.895 177.584 -0.191 0.000 1.115 77 A CA 0.127 52.115 52.037 -0.082 0.000 0.812 77 A CB 0.163 19.042 19.000 -0.200 0.000 1.064 77 A HN 1.194 nan 8.150 nan 0.000 0.489 78 A N 0.683 123.369 122.820 -0.222 0.000 2.066 78 A HA -0.070 4.197 4.320 -0.087 0.000 0.218 78 A C 1.614 178.970 177.584 -0.379 0.000 1.157 78 A CA 1.464 53.274 52.037 -0.377 0.000 0.670 78 A CB -0.801 17.743 19.000 -0.760 0.000 0.804 78 A HN 1.036 nan 8.150 nan 0.000 0.453 79 H N -2.159 116.784 119.070 -0.213 0.000 2.547 79 H HA 0.023 4.527 4.556 -0.087 0.000 0.266 79 H C 1.552 176.877 175.328 -0.005 0.000 0.988 79 H CA 0.914 56.917 56.048 -0.076 0.000 1.147 79 H CB -0.731 28.944 29.762 -0.144 0.000 1.365 79 H HN 0.396 nan 8.280 nan 0.000 0.589 80 c N 0.913 119.269 118.600 -0.406 0.000 2.425 80 c HA -0.063 4.455 4.570 -0.087 0.000 0.277 80 c C 2.724 176.898 174.090 0.140 0.000 1.280 80 c CA 0.589 56.862 56.329 -0.092 0.000 1.744 80 c CB -0.810 41.659 42.510 -0.069 0.000 1.989 80 c HN 0.493 nan 8.230 nan 0.000 0.491 81 L N -0.814 120.469 121.223 0.100 0.000 2.228 81 L HA 0.239 4.527 4.340 -0.087 0.000 0.196 81 L C 0.758 177.701 176.870 0.120 0.000 1.162 81 L CA 0.274 55.212 54.840 0.163 0.000 0.801 81 L CB -0.856 41.264 42.059 0.100 0.000 0.983 81 L HN 0.149 nan 8.230 nan 0.000 0.471 82 L N -0.910 120.356 121.223 0.071 0.000 2.375 82 L HA 0.217 4.505 4.340 -0.087 0.000 0.271 82 L C -1.255 175.738 176.870 0.204 0.000 1.107 82 L CA -0.109 54.760 54.840 0.048 0.000 0.806 82 L CB 1.048 43.120 42.059 0.022 0.000 1.146 82 L HN 0.204 nan 8.230 nan 0.000 0.447 83 Y N 5.365 125.585 120.300 -0.134 0.000 2.898 83 Y HA 0.217 4.715 4.550 -0.087 0.000 0.250 83 Y C -2.426 173.328 175.900 -0.244 0.000 0.921 83 Y CA -1.546 56.476 58.100 -0.129 0.000 1.331 83 Y CB 0.019 38.462 38.460 -0.028 0.000 1.144 83 Y HN 0.536 nan 8.280 nan 0.000 0.499 84 P HA 0.128 nan 4.420 nan 0.000 0.242 84 P C -1.635 175.401 177.300 -0.439 0.000 1.197 84 P CA 0.396 63.142 63.100 -0.591 0.000 0.765 84 P CB -0.156 31.118 31.700 -0.709 0.000 0.936 85 P HA -0.114 nan 4.420 nan 0.000 0.215 85 P C 0.255 177.561 177.300 0.010 0.000 1.157 85 P CA 1.223 64.137 63.100 -0.310 0.000 0.868 85 P CB -0.352 31.076 31.700 -0.453 0.000 0.788 86 W N 0.895 122.107 121.300 -0.146 0.000 1.919 86 W HA 0.204 4.811 4.660 -0.089 0.000 0.347 86 W C -0.002 176.505 176.519 -0.020 0.000 0.698 86 W CA -1.269 56.092 57.345 0.025 0.000 2.240 86 W CB -1.595 27.979 29.460 0.191 0.000 2.021 86 W HN 0.124 nan 8.180 nan 0.000 0.527 87 D N 0.905 121.363 120.400 0.097 0.000 2.846 87 D HA -0.233 4.355 4.640 -0.087 0.000 0.223 87 D C 0.181 176.428 176.300 -0.088 0.000 1.171 87 D CA 1.197 55.185 54.000 -0.020 0.000 0.627 87 D CB -0.209 40.577 40.800 -0.023 0.000 1.052 87 D HN 0.312 nan 8.370 nan 0.000 0.415 88 K N 0.867 121.229 120.400 -0.064 0.000 2.253 88 K HA 0.245 4.513 4.320 -0.087 0.000 0.277 88 K C 0.164 176.635 176.600 -0.215 0.000 1.053 88 K CA -0.434 55.743 56.287 -0.183 0.000 0.892 88 K CB 0.993 33.499 32.500 0.009 0.000 1.102 88 K HN -0.084 nan 8.250 nan 0.000 0.469 89 N N 4.194 122.699 118.700 -0.325 0.000 2.716 89 N HA 0.154 4.842 4.740 -0.087 0.000 0.245 89 N C -1.231 174.169 175.510 -0.184 0.000 1.495 89 N CA -0.343 52.592 53.050 -0.193 0.000 0.759 89 N CB 0.076 38.473 38.487 -0.150 0.000 1.261 89 N HN 0.202 nan 8.380 nan 0.000 0.515 90 F N 0.291 120.250 119.950 0.014 0.000 2.480 90 F HA 0.480 4.957 4.527 -0.083 0.000 0.319 90 F C 1.631 177.432 175.800 0.002 0.000 1.230 90 F CA 0.195 58.201 58.000 0.009 0.000 1.285 90 F CB 0.905 39.915 39.000 0.015 0.000 1.208 90 F HN 0.075 nan 8.300 nan 0.000 0.579 91 T N -1.144 113.596 114.554 0.310 0.000 2.739 91 T HA 0.198 4.495 4.350 -0.087 0.000 0.303 91 T C 0.103 174.848 174.700 0.075 0.000 1.389 91 T CA -0.619 61.562 62.100 0.136 0.000 1.001 91 T CB 1.070 69.991 68.868 0.089 0.000 1.436 91 T HN 0.640 nan 8.240 nan 0.000 0.500 92 E N 1.093 121.314 120.200 0.035 0.000 2.510 92 E HA -0.066 4.232 4.350 -0.087 0.000 0.202 92 E C 0.553 177.156 176.600 0.006 0.000 1.072 92 E CA 0.761 57.167 56.400 0.009 0.000 0.883 92 E CB -0.062 29.627 29.700 -0.019 0.000 0.818 92 E HN 0.358 nan 8.360 nan 0.000 0.548 93 N N 1.089 119.799 118.700 0.018 0.000 2.325 93 N HA -0.040 4.647 4.740 -0.087 0.000 0.220 93 N C 0.456 175.973 175.510 0.012 0.000 1.176 93 N CA 0.837 53.895 53.050 0.013 0.000 0.861 93 N CB 0.466 38.964 38.487 0.018 0.000 1.230 93 N HN 0.284 nan 8.380 nan 0.000 0.479 94 D N 0.342 120.755 120.400 0.021 0.000 2.339 94 D HA 0.095 4.683 4.640 -0.087 0.000 0.217 94 D C 0.305 176.532 176.300 -0.123 0.000 1.050 94 D CA 0.135 54.125 54.000 -0.017 0.000 0.856 94 D CB 0.140 40.969 40.800 0.048 0.000 0.922 94 D HN 0.079 nan 8.370 nan 0.000 0.518 95 L N 0.843 122.017 121.223 -0.082 0.000 2.276 95 L HA 0.383 4.670 4.340 -0.087 0.000 0.286 95 L C -0.568 176.294 176.870 -0.013 0.000 1.061 95 L CA -0.938 53.852 54.840 -0.083 0.000 0.807 95 L CB 1.223 43.256 42.059 -0.044 0.000 1.177 95 L HN 0.083 nan 8.230 nan 0.000 0.429 96 L N 3.929 125.173 121.223 0.034 0.000 2.333 96 L HA 0.638 4.925 4.340 -0.087 0.000 0.269 96 L C -0.649 176.246 176.870 0.041 0.000 1.010 96 L CA -0.494 54.377 54.840 0.051 0.000 0.818 96 L CB 2.248 44.390 42.059 0.138 0.000 1.306 96 L HN 0.212 nan 8.230 nan 0.000 0.430 97 V N 4.103 123.996 119.914 -0.036 0.000 2.409 97 V HA 0.513 4.581 4.120 -0.087 0.000 0.290 97 V C -0.564 175.481 176.094 -0.082 0.000 1.017 97 V CA -0.636 61.651 62.300 -0.021 0.000 0.841 97 V CB 1.652 33.480 31.823 0.009 0.000 1.003 97 V HN 0.675 nan 8.190 nan 0.000 0.426 98 R N 6.430 126.888 120.500 -0.070 0.000 2.207 98 R HA 0.679 4.966 4.340 -0.087 0.000 0.334 98 R C -0.957 175.341 176.300 -0.002 0.000 1.013 98 R CA -0.309 55.727 56.100 -0.106 0.000 0.858 98 R CB 1.146 31.327 30.300 -0.198 0.000 1.094 98 R HN 0.582 nan 8.270 nan 0.000 0.457 99 I N 0.089 120.662 120.570 0.005 0.000 2.530 99 I HA 0.559 4.677 4.170 -0.087 0.000 0.297 99 I C 1.028 177.187 176.117 0.069 0.000 1.011 99 I CA -0.645 60.697 61.300 0.070 0.000 1.107 99 I CB 2.153 40.201 38.000 0.079 0.000 1.285 99 I HN 0.821 nan 8.210 nan 0.000 0.436 100 G N 3.489 112.351 108.800 0.103 0.000 2.231 100 G HA2 -0.177 3.731 3.960 -0.087 0.000 0.206 100 G HA3 -0.177 3.731 3.960 -0.087 0.000 0.206 100 G C 0.260 175.218 174.900 0.096 0.000 0.996 100 G CA -0.592 44.565 45.100 0.096 0.000 0.645 100 G HN 0.553 nan 8.290 nan 0.000 0.498 101 K N -0.696 119.797 120.400 0.156 0.000 2.149 101 K HA 0.562 4.830 4.320 -0.087 0.000 0.245 101 K C 0.733 177.565 176.600 0.387 0.000 1.024 101 K CA 0.316 56.732 56.287 0.215 0.000 0.899 101 K CB 0.972 33.582 32.500 0.183 0.000 1.038 101 K HN 0.388 nan 8.250 nan 0.000 0.496 102 H N -0.958 118.254 119.070 0.236 0.000 1.775 102 H HA 0.134 4.625 4.556 -0.108 0.000 0.164 102 H C -0.113 175.444 175.328 0.382 0.000 0.968 102 H CA 0.023 56.233 56.048 0.270 0.000 1.007 102 H CB 0.348 30.165 29.762 0.092 0.000 0.967 102 H HN 0.445 nan 8.280 nan 0.000 0.327 103 S N 1.762 117.561 115.700 0.164 0.000 2.546 103 S HA 0.009 4.426 4.470 -0.087 0.000 0.290 103 S C 1.448 176.015 174.600 -0.055 0.000 1.290 103 S CA 0.088 58.318 58.200 0.051 0.000 1.069 103 S CB 0.409 63.615 63.200 0.010 0.000 0.846 103 S HN 0.465 nan 8.310 nan 0.000 0.495 104 R N 2.609 123.043 120.500 -0.110 0.000 2.103 104 R HA -0.117 4.171 4.340 -0.087 0.000 0.242 104 R C 1.383 177.452 176.300 -0.385 0.000 1.142 104 R CA 2.137 57.977 56.100 -0.433 0.000 0.960 104 R CB -0.336 29.876 30.300 -0.146 0.000 0.858 104 R HN 0.632 nan 8.270 nan 0.000 0.439 105 T N -0.692 113.670 114.554 -0.320 0.000 2.971 105 T HA 0.188 4.486 4.350 -0.087 0.000 0.252 105 T C -0.058 174.518 174.700 -0.208 0.000 1.022 105 T CA -0.180 61.638 62.100 -0.469 0.000 0.980 105 T CB 0.394 68.960 68.868 -0.503 0.000 1.044 105 T HN -0.011 nan 8.240 nan 0.000 0.501 106 R N 1.052 121.488 120.500 -0.107 0.000 2.457 106 R HA 0.398 4.686 4.340 -0.087 0.000 0.284 106 R C -1.027 175.297 176.300 0.039 0.000 1.024 106 R CA -1.023 55.063 56.100 -0.022 0.000 1.025 106 R CB 0.029 30.307 30.300 -0.038 0.000 1.063 106 R HN 0.173 nan 8.270 nan 0.000 0.493 107 Y N 1.824 122.104 120.300 -0.034 0.000 2.613 107 Y HA 0.126 4.662 4.550 -0.023 0.000 0.354 107 Y C -0.359 175.524 175.900 -0.029 0.000 1.063 107 Y CA -0.297 57.783 58.100 -0.034 0.000 1.384 107 Y CB 0.253 38.705 38.460 -0.014 0.000 1.199 107 Y HN 0.543 nan 8.280 nan 0.000 0.517 108 E N 6.560 126.429 120.200 -0.553 0.000 1.802 108 E HA 0.034 4.332 4.350 -0.087 0.000 0.265 108 E C 1.187 177.489 176.600 -0.497 0.000 1.168 108 E CA -0.166 55.990 56.400 -0.408 0.000 1.033 108 E CB 0.415 29.980 29.700 -0.226 0.000 1.095 108 E HN 0.774 nan 8.360 nan 0.000 0.436 109 R N 2.802 123.015 120.500 -0.478 0.000 2.115 109 R HA -0.246 4.042 4.340 -0.087 0.000 0.239 109 R C 1.086 177.212 176.300 -0.291 0.000 1.133 109 R CA 2.137 57.955 56.100 -0.471 0.000 0.935 109 R CB 0.018 30.178 30.300 -0.234 0.000 0.853 109 R HN 0.370 nan 8.270 nan 0.000 0.433 110 N N -0.940 117.641 118.700 -0.198 0.000 2.398 110 N HA 0.014 4.701 4.740 -0.087 0.000 0.188 110 N C 1.122 176.564 175.510 -0.112 0.000 1.122 110 N CA 0.449 53.427 53.050 -0.120 0.000 0.866 110 N CB 0.355 38.794 38.487 -0.080 0.000 0.970 110 N HN 0.366 nan 8.380 nan 0.000 0.462 111 I N -1.814 118.643 120.570 -0.189 0.000 3.812 111 I HA 0.179 4.297 4.170 -0.087 0.000 0.292 111 I C 0.532 176.566 176.117 -0.138 0.000 1.206 111 I CA -0.118 61.052 61.300 -0.218 0.000 1.370 111 I CB -0.119 37.598 38.000 -0.472 0.000 1.328 111 I HN -0.057 nan 8.210 nan 0.000 0.453 112 E N 3.012 123.128 120.200 -0.140 0.000 2.392 112 E HA 0.249 4.546 4.350 -0.087 0.000 0.259 112 E C -0.780 175.817 176.600 -0.005 0.000 1.108 112 E CA -0.492 55.875 56.400 -0.055 0.000 0.916 112 E CB 0.737 30.403 29.700 -0.057 0.000 0.989 112 E HN 0.342 nan 8.360 nan 0.000 0.432 113 K N 1.560 121.957 120.400 -0.005 0.000 2.208 113 K HA 0.506 4.774 4.320 -0.087 0.000 0.247 113 K C -0.635 175.834 176.600 -0.219 0.000 0.953 113 K CA -0.736 55.516 56.287 -0.058 0.000 0.837 113 K CB 1.645 34.140 32.500 -0.008 0.000 1.131 113 K HN 0.466 nan 8.250 nan 0.000 0.431 114 I N 1.638 121.874 120.570 -0.557 0.000 2.411 114 I HA 0.210 4.327 4.170 -0.087 0.000 0.284 114 I C -0.582 175.215 176.117 -0.534 0.000 1.012 114 I CA -0.487 60.423 61.300 -0.649 0.000 1.119 114 I CB 1.876 39.300 38.000 -0.961 0.000 1.261 114 I HN 0.437 nan 8.210 nan 0.000 0.448 115 S N 6.926 122.470 115.700 -0.260 0.000 2.593 115 S HA 0.700 5.117 4.470 -0.087 0.000 0.297 115 S C -0.088 174.442 174.600 -0.117 0.000 1.112 115 S CA -0.790 57.312 58.200 -0.163 0.000 1.043 115 S CB 1.657 64.806 63.200 -0.084 0.000 1.054 115 S HN 0.528 nan 8.310 nan 0.000 0.516 116 M N 1.918 121.472 119.600 -0.076 0.000 2.613 116 M HA 0.701 5.128 4.480 -0.087 0.000 0.301 116 M C -1.371 174.903 176.300 -0.043 0.000 1.205 116 M CA -0.935 54.339 55.300 -0.044 0.000 0.950 116 M CB 0.220 32.807 32.600 -0.023 0.000 1.585 116 M HN 0.338 nan 8.290 nan 0.000 0.490 117 L N -0.831 120.370 121.223 -0.036 0.000 2.333 117 L HA 0.586 4.873 4.340 -0.087 0.000 0.269 117 L C 0.643 177.484 176.870 -0.050 0.000 1.010 117 L CA -0.553 54.258 54.840 -0.048 0.000 0.818 117 L CB 1.374 43.417 42.059 -0.028 0.000 1.306 117 L HN 0.899 nan 8.230 nan 0.000 0.430 118 E N 0.296 120.451 120.200 -0.075 0.000 2.175 118 E HA 0.168 4.466 4.350 -0.087 0.000 0.195 118 E C -0.065 176.484 176.600 -0.084 0.000 0.934 118 E CA 0.347 56.701 56.400 -0.077 0.000 0.870 118 E CB 0.750 30.392 29.700 -0.096 0.000 0.838 118 E HN 0.450 nan 8.360 nan 0.000 0.474 119 K N 0.814 121.163 120.400 -0.084 0.000 2.498 119 K HA 0.388 4.655 4.320 -0.087 0.000 0.254 119 K C -1.402 175.191 176.600 -0.011 0.000 0.933 119 K CA -0.711 55.510 56.287 -0.110 0.000 0.806 119 K CB 1.918 34.329 32.500 -0.149 0.000 1.301 119 K HN 0.041 nan 8.250 nan 0.000 0.432 120 I N 3.564 124.096 120.570 -0.062 0.000 2.331 120 I HA 0.259 4.377 4.170 -0.087 0.000 0.292 120 I C -1.007 175.115 176.117 0.007 0.000 0.998 120 I CA -0.525 60.817 61.300 0.070 0.000 1.267 120 I CB 0.570 38.601 38.000 0.052 0.000 1.386 120 I HN 0.393 nan 8.210 nan 0.000 0.476 121 Y N 6.718 127.144 120.300 0.210 0.000 2.376 121 Y HA 0.554 5.052 4.550 -0.088 0.000 0.340 121 Y C -0.091 176.019 175.900 0.350 0.000 0.965 121 Y CA -0.960 57.297 58.100 0.262 0.000 1.078 121 Y CB 1.309 39.936 38.460 0.277 0.000 1.193 121 Y HN 0.194 nan 8.280 nan 0.000 0.452 122 I N 2.796 123.642 120.570 0.460 0.000 2.441 122 I HA 0.181 4.299 4.170 -0.087 0.000 0.295 122 I C 0.237 176.565 176.117 0.352 0.000 0.994 122 I CA -0.910 60.598 61.300 0.346 0.000 1.144 122 I CB 1.436 39.554 38.000 0.196 0.000 1.314 122 I HN 0.654 nan 8.210 nan 0.000 0.445 123 H N 8.250 127.292 119.070 -0.047 0.000 3.157 123 H HA 0.026 4.530 4.556 -0.088 0.000 0.299 123 H C -1.560 173.755 175.328 -0.021 0.000 0.961 123 H CA -0.609 55.201 56.048 -0.396 0.000 1.428 123 H CB 1.166 30.504 29.762 -0.707 0.000 1.459 123 H HN 0.331 nan 8.280 nan 0.000 0.566 124 P HA -0.071 nan 4.420 nan 0.000 0.228 124 P C 0.349 177.740 177.300 0.152 0.000 1.151 124 P CA 0.988 64.145 63.100 0.094 0.000 0.770 124 P CB 0.186 31.924 31.700 0.062 0.000 0.786 125 R N -0.551 120.112 120.500 0.272 0.000 2.696 125 R HA 0.154 4.442 4.340 -0.087 0.000 0.355 125 R C 0.037 176.480 176.300 0.238 0.000 1.138 125 R CA -0.651 55.608 56.100 0.265 0.000 1.059 125 R CB -0.413 30.012 30.300 0.209 0.000 1.380 125 R HN 0.233 nan 8.270 nan 0.000 0.578 126 Y N 0.477 120.871 120.300 0.156 0.000 2.480 126 Y HA 0.172 4.671 4.550 -0.086 0.000 0.341 126 Y C -0.011 175.944 175.900 0.093 0.000 1.031 126 Y CA -1.080 57.066 58.100 0.076 0.000 1.295 126 Y CB 0.322 38.841 38.460 0.099 0.000 1.162 126 Y HN -0.111 nan 8.280 nan 0.000 0.523 127 N N 8.167 126.726 118.700 -0.235 0.000 2.549 127 N HA -0.037 4.650 4.740 -0.087 0.000 0.267 127 N C 0.535 175.686 175.510 -0.597 0.000 1.182 127 N CA -0.370 52.424 53.050 -0.427 0.000 1.019 127 N CB -0.169 38.147 38.487 -0.285 0.000 1.380 127 N HN 0.931 nan 8.380 nan 0.000 0.505 128 W N 3.760 124.553 121.300 -0.846 0.000 2.770 128 W HA 0.082 4.690 4.660 -0.087 0.000 0.256 128 W C 0.689 177.000 176.519 -0.347 0.000 1.291 128 W CA -0.173 56.797 57.345 -0.625 0.000 1.396 128 W CB -0.312 28.807 29.460 -0.568 0.000 1.114 128 W HN 0.339 nan 8.180 nan 0.000 0.637 129 R N 0.782 120.666 120.500 -1.028 0.000 2.090 129 R HA -0.050 4.238 4.340 -0.087 0.000 0.228 129 R C 2.046 178.067 176.300 -0.465 0.000 1.110 129 R CA 1.408 57.015 56.100 -0.821 0.000 0.973 129 R CB -0.257 29.481 30.300 -0.937 0.000 0.869 129 R HN 0.308 nan 8.270 nan 0.000 0.440 130 E N 0.634 120.573 120.200 -0.436 0.000 2.207 130 E HA -0.047 4.251 4.350 -0.087 0.000 0.197 130 E C 0.164 176.572 176.600 -0.318 0.000 0.914 130 E CA 0.620 56.821 56.400 -0.331 0.000 0.914 130 E CB 0.475 29.997 29.700 -0.297 0.000 0.893 130 E HN 0.302 nan 8.360 nan 0.000 0.479 131 N N -0.036 118.462 118.700 -0.336 0.000 2.361 131 N HA 0.046 4.733 4.740 -0.087 0.000 0.253 131 N C -0.094 175.165 175.510 -0.419 0.000 1.413 131 N CA -0.041 52.759 53.050 -0.416 0.000 0.821 131 N CB -0.616 37.666 38.487 -0.341 0.000 1.380 131 N HN 0.185 nan 8.380 nan 0.000 0.493 132 L N -0.464 120.580 121.223 -0.299 0.000 3.905 132 L HA -0.262 4.026 4.340 -0.087 0.000 0.437 132 L C -0.345 176.540 176.870 0.024 0.000 1.152 132 L CA 0.931 55.718 54.840 -0.089 0.000 0.935 132 L CB -1.682 40.375 42.059 -0.003 0.000 1.841 132 L HN 0.260 nan 8.230 nan 0.000 0.998 133 D N 1.564 121.925 120.400 -0.066 0.000 2.520 133 D HA 0.087 4.675 4.640 -0.087 0.000 0.243 133 D C 1.095 177.404 176.300 0.014 0.000 1.160 133 D CA 0.599 54.583 54.000 -0.027 0.000 0.877 133 D CB 0.323 41.069 40.800 -0.091 0.000 1.150 133 D HN 0.288 nan 8.370 nan 0.000 0.494 134 R N 1.658 122.155 120.500 -0.005 0.000 3.774 134 R HA -0.207 4.080 4.340 -0.087 0.000 0.320 134 R C -0.484 175.820 176.300 0.006 0.000 1.175 134 R CA 0.595 56.617 56.100 -0.130 0.000 0.849 134 R CB -2.012 27.998 30.300 -0.483 0.000 1.365 134 R HN 0.438 nan 8.270 nan 0.000 0.502 135 D N 1.471 121.981 120.400 0.182 0.000 2.569 135 D HA 0.125 4.713 4.640 -0.087 0.000 0.254 135 D C -0.042 176.258 176.300 0.001 0.000 1.274 135 D CA 0.919 54.978 54.000 0.098 0.000 1.306 135 D CB 0.040 41.007 40.800 0.279 0.000 1.139 135 D HN 0.381 nan 8.370 nan 0.000 0.511 136 I N 0.510 121.036 120.570 -0.073 0.000 2.775 136 I HA 0.615 4.732 4.170 -0.087 0.000 0.295 136 I C -1.955 174.223 176.117 0.102 0.000 1.287 136 I CA -0.797 60.526 61.300 0.038 0.000 1.029 136 I CB 1.811 39.863 38.000 0.086 0.000 1.282 136 I HN 0.184 nan 8.210 nan 0.000 0.426 137 A N 7.482 130.436 122.820 0.223 0.000 2.466 137 A HA 0.634 4.901 4.320 -0.087 0.000 0.284 137 A C -1.578 176.233 177.584 0.380 0.000 1.049 137 A CA -0.429 51.817 52.037 0.349 0.000 0.760 137 A CB 1.056 20.176 19.000 0.200 0.000 1.274 137 A HN 0.585 nan 8.150 nan 0.000 0.412 138 L N 1.999 123.506 121.223 0.473 0.000 2.417 138 L HA 0.555 4.843 4.340 -0.087 0.000 0.268 138 L C 0.317 177.482 176.870 0.492 0.000 1.158 138 L CA 0.563 55.647 54.840 0.407 0.000 0.819 138 L CB 0.622 42.863 42.059 0.303 0.000 1.112 138 L HN 0.723 nan 8.230 nan 0.000 0.458 139 M N 3.041 122.909 119.600 0.447 0.000 2.321 139 M HA 0.414 4.842 4.480 -0.087 0.000 0.315 139 M C -0.497 175.913 176.300 0.183 0.000 1.052 139 M CA -0.489 55.003 55.300 0.320 0.000 0.936 139 M CB 1.971 34.682 32.600 0.184 0.000 1.639 139 M HN 0.450 nan 8.290 nan 0.000 0.433 140 K N 3.495 123.830 120.400 -0.108 0.000 2.123 140 K HA 0.789 5.057 4.320 -0.087 0.000 0.259 140 K C -1.532 174.870 176.600 -0.330 0.000 0.960 140 K CA -0.668 55.260 56.287 -0.598 0.000 0.872 140 K CB 1.306 32.916 32.500 -1.482 0.000 1.079 140 K HN 0.709 nan 8.250 nan 0.000 0.440 141 L N 2.944 123.953 121.223 -0.356 0.000 2.352 141 L HA 0.345 4.632 4.340 -0.087 0.000 0.269 141 L C 1.255 178.037 176.870 -0.146 0.000 1.034 141 L CA -0.856 53.879 54.840 -0.174 0.000 0.806 141 L CB 1.555 43.551 42.059 -0.105 0.000 1.244 141 L HN 0.841 nan 8.230 nan 0.000 0.447 142 K N 0.531 120.877 120.400 -0.090 0.000 2.044 142 K HA 0.051 4.318 4.320 -0.087 0.000 0.204 142 K C 0.016 176.584 176.600 -0.052 0.000 1.049 142 K CA 1.146 57.391 56.287 -0.069 0.000 0.945 142 K CB 0.345 32.817 32.500 -0.046 0.000 0.724 142 K HN 0.424 nan 8.250 nan 0.000 0.440 143 K N 1.031 121.410 120.400 -0.036 0.000 2.208 143 K HA 0.325 4.593 4.320 -0.087 0.000 0.247 143 K C -2.712 173.871 176.600 -0.027 0.000 0.953 143 K CA -2.402 53.869 56.287 -0.027 0.000 0.837 143 K CB 1.340 33.836 32.500 -0.007 0.000 1.131 143 K HN -0.204 nan 8.250 nan 0.000 0.431 144 P HA -0.141 nan 4.420 nan 0.000 0.259 144 P C 0.163 177.471 177.300 0.013 0.000 1.163 144 P CA 0.046 63.142 63.100 -0.008 0.000 0.760 144 P CB 0.171 31.862 31.700 -0.016 0.000 0.762 145 V N 1.323 121.270 119.914 0.055 0.000 3.653 145 V HA 0.815 4.883 4.120 -0.087 0.000 0.282 145 V C 0.027 176.167 176.094 0.076 0.000 0.993 145 V CA -0.592 61.758 62.300 0.082 0.000 0.986 145 V CB 0.553 32.449 31.823 0.121 0.000 1.249 145 V HN 0.642 nan 8.190 nan 0.000 0.423 146 A N 0.175 123.067 122.820 0.121 0.000 2.513 146 A HA 0.733 5.001 4.320 -0.087 0.000 0.296 146 A C -1.075 176.636 177.584 0.212 0.000 1.052 146 A CA -0.529 51.526 52.037 0.029 0.000 0.714 146 A CB 0.910 19.881 19.000 -0.047 0.000 1.279 146 A HN 0.684 nan 8.150 nan 0.000 0.397 147 F N 1.662 121.655 119.950 0.072 0.000 2.418 147 F HA 0.649 5.122 4.527 -0.090 0.000 0.341 147 F C 1.227 177.081 175.800 0.090 0.000 1.120 147 F CA -0.517 57.543 58.000 0.099 0.000 1.232 147 F CB 0.988 40.075 39.000 0.146 0.000 1.175 147 F HN 0.685 nan 8.300 nan 0.000 0.569 148 S N 0.022 115.903 115.700 0.301 0.000 3.255 148 S HA 0.368 4.786 4.470 -0.087 0.000 0.305 148 S C 0.207 174.792 174.600 -0.025 0.000 1.067 148 S CA -0.683 57.605 58.200 0.147 0.000 0.966 148 S CB 0.897 64.215 63.200 0.197 0.000 1.366 148 S HN 0.401 nan 8.310 nan 0.000 0.717 149 D N 0.120 120.355 120.400 -0.275 0.000 2.277 149 D HA 0.065 4.652 4.640 -0.087 0.000 0.208 149 D C 0.989 176.926 176.300 -0.606 0.000 0.962 149 D CA 1.138 54.806 54.000 -0.553 0.000 0.865 149 D CB -0.287 40.019 40.800 -0.823 0.000 0.939 149 D HN 0.523 nan 8.370 nan 0.000 0.510 150 Y N 0.032 120.304 120.300 -0.048 0.000 2.500 150 Y HA 0.285 4.804 4.550 -0.052 0.000 0.270 150 Y C 0.922 176.779 175.900 -0.072 0.000 1.134 150 Y CA 0.050 58.107 58.100 -0.072 0.000 1.293 150 Y CB 0.478 38.910 38.460 -0.046 0.000 1.063 150 Y HN -0.172 nan 8.280 nan 0.000 0.534 151 I N 0.222 120.844 120.570 0.086 0.000 2.468 151 I HA 0.383 4.501 4.170 -0.087 0.000 0.284 151 I C -1.266 174.829 176.117 -0.038 0.000 1.038 151 I CA -0.552 60.784 61.300 0.060 0.000 1.083 151 I CB 1.496 39.590 38.000 0.156 0.000 1.223 151 I HN -0.005 nan 8.210 nan 0.000 0.443 152 H N 6.693 125.575 119.070 -0.314 0.000 3.121 152 H HA 0.418 4.920 4.556 -0.089 0.000 0.337 152 H C -2.992 172.198 175.328 -0.229 0.000 1.198 152 H CA -0.718 55.027 56.048 -0.504 0.000 1.274 152 H CB 3.218 32.824 29.762 -0.260 0.000 1.954 152 H HN 0.243 nan 8.280 nan 0.000 0.531 153 P HA 0.196 nan 4.420 nan 0.000 0.282 153 P C -0.672 176.697 177.300 0.116 0.000 1.259 153 P CA -0.508 62.517 63.100 -0.124 0.000 0.826 153 P CB 1.933 33.524 31.700 -0.182 0.000 1.064 154 V N 1.854 121.823 119.914 0.091 0.000 2.785 154 V HA 0.183 4.251 4.120 -0.087 0.000 0.300 154 V C -0.064 175.954 176.094 -0.126 0.000 1.062 154 V CA -0.364 61.821 62.300 -0.193 0.000 1.029 154 V CB 0.810 32.308 31.823 -0.542 0.000 1.024 154 V HN 0.676 nan 8.190 nan 0.000 0.477 155 c N 6.241 124.709 118.600 -0.221 0.000 2.601 155 c HA 0.431 4.948 4.570 -0.087 0.000 0.409 155 c C 0.358 174.495 174.090 0.078 0.000 1.293 155 c CA -0.809 55.457 56.329 -0.105 0.000 2.101 155 c CB -0.559 41.767 42.510 -0.308 0.000 2.639 155 c HN 0.735 nan 8.230 nan 0.000 0.592 156 L N 5.005 126.309 121.223 0.134 0.000 2.399 156 L HA 0.412 4.699 4.340 -0.087 0.000 0.265 156 L C -1.805 175.200 176.870 0.225 0.000 1.089 156 L CA -1.492 53.459 54.840 0.185 0.000 0.802 156 L CB 0.537 42.666 42.059 0.118 0.000 1.180 156 L HN 0.444 nan 8.230 nan 0.000 0.454 157 P HA 0.051 nan 4.420 nan 0.000 0.268 157 P C -1.614 175.590 177.300 -0.159 0.000 1.205 157 P CA -0.331 62.711 63.100 -0.097 0.000 0.771 157 P CB 0.514 32.159 31.700 -0.091 0.000 0.858 158 D N 0.853 121.034 120.400 -0.364 0.000 2.277 158 D HA 0.217 4.804 4.640 -0.087 0.000 0.250 158 D C 1.275 177.187 176.300 -0.647 0.000 1.032 158 D CA -0.975 52.805 54.000 -0.367 0.000 0.947 158 D CB 0.895 41.540 40.800 -0.257 0.000 1.159 158 D HN 0.260 nan 8.370 nan 0.000 0.460 159 R N 0.170 120.334 120.500 -0.560 0.000 2.159 159 R HA -0.174 4.113 4.340 -0.087 0.000 0.237 159 R C 1.279 177.259 176.300 -0.533 0.000 1.131 159 R CA 1.428 57.089 56.100 -0.732 0.000 0.982 159 R CB 0.028 30.165 30.300 -0.272 0.000 0.868 159 R HN 0.619 nan 8.270 nan 0.000 0.453 160 E N -0.542 119.418 120.200 -0.399 0.000 2.060 160 E HA -0.074 4.223 4.350 -0.087 0.000 0.189 160 E C 1.795 178.186 176.600 -0.349 0.000 0.974 160 E CA 1.422 57.629 56.400 -0.321 0.000 0.808 160 E CB -0.819 28.714 29.700 -0.277 0.000 0.768 160 E HN 0.178 nan 8.360 nan 0.000 0.453 161 T N 1.845 116.148 114.554 -0.418 0.000 2.803 161 T HA -0.075 4.223 4.350 -0.087 0.000 0.269 161 T C 1.969 176.424 174.700 -0.408 0.000 1.052 161 T CA 1.754 63.591 62.100 -0.438 0.000 1.136 161 T CB -0.257 68.173 68.868 -0.730 0.000 0.864 161 T HN 0.392 nan 8.240 nan 0.000 0.467 162 A N 1.451 123.989 122.820 -0.470 0.000 1.872 162 A HA 0.306 4.574 4.320 -0.087 0.000 0.214 162 A C 2.707 180.145 177.584 -0.244 0.000 1.187 162 A CA 1.532 53.357 52.037 -0.353 0.000 0.614 162 A CB -1.203 17.556 19.000 -0.401 0.000 0.826 162 A HN 0.480 nan 8.150 nan 0.000 0.442 163 A N 0.032 122.701 122.820 -0.250 0.000 1.948 163 A HA -0.153 4.114 4.320 -0.087 0.000 0.220 163 A C 2.345 179.850 177.584 -0.132 0.000 1.177 163 A CA 2.471 54.413 52.037 -0.158 0.000 0.636 163 A CB -0.746 18.162 19.000 -0.153 0.000 0.815 163 A HN 1.124 nan 8.150 nan 0.000 0.449 164 S N -2.101 113.524 115.700 -0.125 0.000 2.557 164 S HA 0.422 4.840 4.470 -0.087 0.000 0.223 164 S C 1.072 175.682 174.600 0.016 0.000 0.969 164 S CA 0.172 58.357 58.200 -0.026 0.000 0.927 164 S CB -0.098 63.138 63.200 0.061 0.000 0.806 164 S HN 0.409 nan 8.310 nan 0.000 0.489 165 L N -0.035 121.129 121.223 -0.098 0.000 2.803 165 L HA 0.473 4.761 4.340 -0.087 0.000 0.246 165 L C 0.456 177.201 176.870 -0.210 0.000 1.100 165 L CA 0.012 54.776 54.840 -0.127 0.000 0.919 165 L CB 0.232 42.140 42.059 -0.251 0.000 1.285 165 L HN 0.248 nan 8.230 nan 0.000 0.522 166 L N 2.457 123.523 121.223 -0.262 0.000 2.400 166 L HA 0.088 4.375 4.340 -0.087 0.000 0.262 166 L C -0.461 176.188 176.870 -0.367 0.000 1.309 166 L CA 0.655 55.290 54.840 -0.342 0.000 1.186 166 L CB -0.266 41.587 42.059 -0.344 0.000 1.375 166 L HN 0.325 nan 8.230 nan 0.000 0.433 167 Q N 1.251 120.751 119.800 -0.501 0.000 2.377 167 Q HA 0.568 4.855 4.340 -0.087 0.000 0.279 167 Q C -0.916 174.753 176.000 -0.552 0.000 1.049 167 Q CA -0.797 54.654 55.803 -0.587 0.000 0.825 167 Q CB 2.707 30.959 28.738 -0.810 0.000 1.401 167 Q HN 0.528 nan 8.270 nan 0.000 0.404 168 A N 0.265 122.884 122.820 -0.335 0.000 2.328 168 A HA 0.684 4.951 4.320 -0.087 0.000 0.284 168 A C 0.929 178.455 177.584 -0.096 0.000 1.160 168 A CA 0.862 52.792 52.037 -0.177 0.000 0.818 168 A CB -0.027 18.893 19.000 -0.133 0.000 1.087 168 A HN 1.007 nan 8.150 nan 0.000 0.504 169 G N 0.496 109.306 108.800 0.017 0.000 2.307 169 G HA2 -0.183 3.725 3.960 -0.087 0.000 0.210 169 G HA3 -0.183 3.725 3.960 -0.087 0.000 0.210 169 G C -0.028 175.052 174.900 0.299 0.000 1.005 169 G CA -0.070 45.113 45.100 0.138 0.000 0.634 169 G HN 0.646 nan 8.290 nan 0.000 0.496 170 Y N 2.205 122.538 120.300 0.054 0.000 2.359 170 Y HA 0.577 5.074 4.550 -0.087 0.000 0.330 170 Y C 1.108 177.095 175.900 0.144 0.000 1.143 170 Y CA -0.638 57.549 58.100 0.146 0.000 1.318 170 Y CB 0.684 39.253 38.460 0.182 0.000 1.234 170 Y HN 0.115 nan 8.280 nan 0.000 0.522 171 K N 1.549 122.128 120.400 0.299 0.000 2.110 171 K HA 0.700 4.968 4.320 -0.087 0.000 0.263 171 K C 0.288 177.004 176.600 0.193 0.000 0.975 171 K CA -0.587 55.787 56.287 0.145 0.000 0.895 171 K CB 1.587 34.066 32.500 -0.035 0.000 1.060 171 K HN 0.856 nan 8.250 nan 0.000 0.448 172 G N 0.749 109.550 108.800 0.001 0.000 3.176 172 G HA2 0.605 4.512 3.960 -0.087 0.000 0.272 172 G HA3 0.605 4.512 3.960 -0.087 0.000 0.272 172 G C -1.497 173.074 174.900 -0.549 0.000 1.349 172 G CA -0.681 44.122 45.100 -0.495 0.000 0.953 172 G HN 0.547 nan 8.290 nan 0.000 0.559 173 R N -0.831 119.197 120.500 -0.786 0.000 2.574 173 R HA 0.612 4.900 4.340 -0.087 0.000 0.288 173 R C -1.375 174.715 176.300 -0.349 0.000 1.004 173 R CA -0.521 55.361 56.100 -0.362 0.000 0.895 173 R CB 2.058 32.289 30.300 -0.114 0.000 1.191 173 R HN 0.453 nan 8.270 nan 0.000 0.444 174 V N 1.741 121.581 119.914 -0.124 0.000 2.713 174 V HA 0.702 4.770 4.120 -0.087 0.000 0.307 174 V C -0.056 176.038 176.094 0.000 0.000 1.052 174 V CA -0.656 61.651 62.300 0.012 0.000 0.967 174 V CB 1.610 33.526 31.823 0.155 0.000 1.019 174 V HN 0.979 nan 8.190 nan 0.000 0.459 175 T N -0.487 114.076 114.554 0.016 0.000 2.933 175 T HA 0.888 5.186 4.350 -0.087 0.000 0.305 175 T C -0.334 174.301 174.700 -0.110 0.000 1.092 175 T CA -0.101 61.953 62.100 -0.077 0.000 1.008 175 T CB 1.793 70.582 68.868 -0.131 0.000 1.102 175 T HN 1.535 nan 8.240 nan 0.000 0.469 176 G N 0.253 108.919 108.800 -0.223 0.000 2.576 176 G HA2 0.494 4.402 3.960 -0.087 0.000 0.290 176 G HA3 0.494 4.402 3.960 -0.087 0.000 0.290 176 G C -1.113 173.587 174.900 -0.334 0.000 1.442 176 G CA -0.835 44.139 45.100 -0.210 0.000 0.792 176 G HN 0.670 nan 8.290 nan 0.000 0.491 177 W N 0.938 122.269 121.300 0.052 0.000 2.966 177 W HA 0.401 5.008 4.660 -0.088 0.000 0.406 177 W C 0.776 177.326 176.519 0.052 0.000 1.027 177 W CA -0.117 57.249 57.345 0.036 0.000 1.930 177 W CB 1.083 30.578 29.460 0.059 0.000 1.144 177 W HN 0.756 nan 8.180 nan 0.000 0.626 178 G N 0.905 109.849 108.800 0.239 0.000 2.613 178 G HA2 0.192 4.099 3.960 -0.087 0.000 0.303 178 G HA3 0.192 4.099 3.960 -0.087 0.000 0.303 178 G C 0.088 175.050 174.900 0.102 0.000 1.312 178 G CA -0.673 44.543 45.100 0.193 0.000 1.036 178 G HN -0.187 nan 8.290 nan 0.000 0.513 179 N N -0.346 118.395 118.700 0.068 0.000 2.232 179 N HA -0.056 4.632 4.740 -0.087 0.000 0.251 179 N C 1.358 176.838 175.510 -0.051 0.000 1.242 179 N CA 0.031 53.062 53.050 -0.032 0.000 0.837 179 N CB 0.994 39.441 38.487 -0.067 0.000 1.079 179 N HN 0.325 nan 8.380 nan 0.000 0.461 180 L N 0.441 121.590 121.223 -0.122 0.000 2.341 180 L HA 0.072 4.359 4.340 -0.087 0.000 0.214 180 L C 0.853 177.660 176.870 -0.106 0.000 1.115 180 L CA 0.882 55.659 54.840 -0.105 0.000 0.820 180 L CB 0.026 42.005 42.059 -0.134 0.000 0.944 180 L HN 0.424 nan 8.230 nan 0.000 0.452 181 K N -0.562 119.744 120.400 -0.157 0.000 2.550 181 K HA 0.072 4.340 4.320 -0.087 0.000 0.252 181 K C 0.273 176.809 176.600 -0.106 0.000 0.943 181 K CA -0.303 55.905 56.287 -0.132 0.000 0.806 181 K CB 2.419 34.806 32.500 -0.189 0.000 1.289 181 K HN -0.155 nan 8.250 nan 0.000 0.435 182 E N 1.117 121.305 120.200 -0.020 0.000 2.035 182 E HA -0.178 4.120 4.350 -0.087 0.000 0.204 182 E C 0.114 176.761 176.600 0.079 0.000 1.025 182 E CA 1.646 58.065 56.400 0.033 0.000 0.835 182 E CB 0.215 29.950 29.700 0.059 0.000 0.764 182 E HN 0.458 nan 8.360 nan 0.000 0.457 183 T N -2.621 112.005 114.554 0.120 0.000 2.865 183 T HA 0.511 4.809 4.350 -0.087 0.000 0.294 183 T C -1.394 173.555 174.700 0.415 0.000 1.119 183 T CA -0.113 62.155 62.100 0.279 0.000 1.007 183 T CB 1.208 70.206 68.868 0.218 0.000 1.225 183 T HN 0.572 nan 8.240 nan 0.000 0.515 184 W N 0.440 121.756 121.300 0.026 0.000 4.480 184 W HA 0.550 5.156 4.660 -0.090 0.000 0.317 184 W C 0.100 176.631 176.519 0.019 0.000 3.471 184 W CA -0.160 57.199 57.345 0.023 0.000 1.139 184 W CB -0.204 29.271 29.460 0.025 0.000 2.114 184 W HN 0.923 nan 8.180 nan 0.000 0.349 185 G N 0.917 109.372 108.800 -0.574 0.000 2.702 185 G HA2 0.592 4.499 3.960 -0.087 0.000 0.254 185 G HA3 0.592 4.499 3.960 -0.087 0.000 0.254 185 G C -1.270 173.324 174.900 -0.509 0.000 1.380 185 G CA -0.817 43.930 45.100 -0.588 0.000 1.042 185 G HN 0.421 nan 8.290 nan 0.000 0.557 186 Q N 0.413 120.093 119.800 -0.199 0.000 2.309 186 Q HA 0.408 4.696 4.340 -0.087 0.000 0.264 186 Q C -2.441 173.551 176.000 -0.014 0.000 1.008 186 Q CA -1.594 54.175 55.803 -0.058 0.000 0.853 186 Q CB 2.395 31.164 28.738 0.050 0.000 1.314 186 Q HN 0.373 nan 8.270 nan 0.000 0.448 187 P HA 0.079 nan 4.420 nan 0.000 0.286 187 P C -0.009 177.315 177.300 0.041 0.000 1.261 187 P CA -0.403 62.714 63.100 0.028 0.000 0.821 187 P CB 1.466 33.195 31.700 0.048 0.000 1.013 188 S N 0.700 116.412 115.700 0.020 0.000 2.489 188 S HA 0.093 4.510 4.470 -0.087 0.000 0.228 188 S C 0.778 175.395 174.600 0.027 0.000 0.995 188 S CA 0.172 58.380 58.200 0.013 0.000 0.934 188 S CB -0.182 63.020 63.200 0.003 0.000 0.771 188 S HN 0.301 nan 8.310 nan 0.000 0.522 189 V N 2.189 122.112 119.914 0.015 0.000 2.709 189 V HA 0.433 4.500 4.120 -0.087 0.000 0.308 189 V C -0.408 175.616 176.094 -0.117 0.000 1.062 189 V CA -1.230 61.004 62.300 -0.110 0.000 0.901 189 V CB 1.832 33.580 31.823 -0.126 0.000 1.003 189 V HN 0.474 nan 8.190 nan 0.000 0.425 190 L N 5.446 126.501 121.223 -0.279 0.000 2.678 190 L HA 0.073 4.360 4.340 -0.087 0.000 0.285 190 L C 0.013 176.671 176.870 -0.354 0.000 1.233 190 L CA 1.146 55.608 54.840 -0.631 0.000 0.920 190 L CB 0.106 41.684 42.059 -0.803 0.000 1.176 190 L HN 0.660 nan 8.230 nan 0.000 0.495 191 Q N 5.394 125.009 119.800 -0.308 0.000 2.282 191 Q HA 0.587 4.874 4.340 -0.087 0.000 0.260 191 Q C -0.732 175.176 176.000 -0.154 0.000 0.964 191 Q CA -0.722 54.982 55.803 -0.166 0.000 0.880 191 Q CB 2.007 30.689 28.738 -0.094 0.000 1.286 191 Q HN 0.626 nan 8.270 nan 0.000 0.445 192 V N -0.834 119.018 119.914 -0.104 0.000 2.513 192 V HA 0.820 4.887 4.120 -0.087 0.000 0.299 192 V C -0.179 175.893 176.094 -0.036 0.000 1.035 192 V CA -0.871 61.380 62.300 -0.081 0.000 0.889 192 V CB 1.772 33.539 31.823 -0.093 0.000 0.988 192 V HN 0.492 nan 8.190 nan 0.000 0.440 193 V N 3.287 123.192 119.914 -0.014 0.000 2.876 193 V HA 0.615 4.683 4.120 -0.087 0.000 0.312 193 V C -1.022 175.079 176.094 0.012 0.000 1.085 193 V CA -0.625 61.688 62.300 0.022 0.000 0.945 193 V CB 2.436 34.297 31.823 0.062 0.000 1.017 193 V HN 1.049 nan 8.190 nan 0.000 0.428 194 N N 6.576 125.298 118.700 0.037 0.000 2.501 194 N HA 0.513 5.200 4.740 -0.087 0.000 0.245 194 N C -0.976 174.541 175.510 0.013 0.000 0.974 194 N CA -0.133 52.922 53.050 0.008 0.000 0.941 194 N CB 1.621 40.115 38.487 0.012 0.000 1.122 194 N HN 0.502 nan 8.380 nan 0.000 0.507 195 L N 2.456 123.654 121.223 -0.042 0.000 2.330 195 L HA 0.615 4.903 4.340 -0.087 0.000 0.271 195 L C -2.309 174.479 176.870 -0.137 0.000 1.013 195 L CA -2.058 52.669 54.840 -0.188 0.000 0.816 195 L CB 2.264 44.328 42.059 0.008 0.000 1.287 195 L HN 0.139 nan 8.230 nan 0.000 0.435 196 P HA 0.244 nan 4.420 nan 0.000 0.286 196 P C -0.845 176.452 177.300 -0.004 0.000 1.261 196 P CA -0.525 62.503 63.100 -0.121 0.000 0.821 196 P CB 0.765 32.325 31.700 -0.234 0.000 1.013 197 I N 2.276 122.886 120.570 0.067 0.000 2.556 197 I HA 0.118 4.235 4.170 -0.087 0.000 0.284 197 I C 0.452 176.529 176.117 -0.067 0.000 1.114 197 I CA 0.058 61.355 61.300 -0.004 0.000 1.418 197 I CB 0.168 38.127 38.000 -0.069 0.000 1.394 197 I HN 0.069 nan 8.210 nan 0.000 0.552 198 V N 5.928 125.768 119.914 -0.124 0.000 2.667 198 V HA 0.190 4.257 4.120 -0.087 0.000 0.308 198 V C -0.061 175.920 176.094 -0.189 0.000 1.048 198 V CA -0.829 61.348 62.300 -0.205 0.000 0.928 198 V CB 2.181 33.755 31.823 -0.414 0.000 1.004 198 V HN 0.708 nan 8.190 nan 0.000 0.444 199 E N 2.886 122.990 120.200 -0.160 0.000 2.417 199 E HA 0.075 4.372 4.350 -0.087 0.000 0.261 199 E C 1.018 177.563 176.600 -0.092 0.000 1.000 199 E CA 0.134 56.469 56.400 -0.108 0.000 0.919 199 E CB 0.132 29.787 29.700 -0.075 0.000 0.955 199 E HN 0.502 nan 8.360 nan 0.000 0.455 200 R N 4.447 124.918 120.500 -0.048 0.000 2.153 200 R HA -0.191 4.097 4.340 -0.087 0.000 0.252 200 R C -0.941 175.363 176.300 0.007 0.000 1.158 200 R CA 1.594 57.689 56.100 -0.008 0.000 0.975 200 R CB -0.999 29.316 30.300 0.024 0.000 0.871 200 R HN 0.497 nan 8.270 nan 0.000 0.450 201 P HA -0.239 nan 4.420 nan 0.000 0.207 201 P C 1.350 178.653 177.300 0.005 0.000 0.926 201 P CA 1.942 65.048 63.100 0.009 0.000 0.982 201 P CB -0.201 31.500 31.700 0.003 0.000 0.686 202 V N -1.086 118.816 119.914 -0.020 0.000 2.358 202 V HA -0.440 3.628 4.120 -0.087 0.000 0.253 202 V C 2.527 178.569 176.094 -0.086 0.000 1.105 202 V CA 2.517 64.783 62.300 -0.057 0.000 1.105 202 V CB -2.143 29.583 31.823 -0.161 0.000 0.846 202 V HN 0.334 nan 8.190 nan 0.000 0.464 203 c N -0.828 117.683 118.600 -0.148 0.000 2.418 203 c HA -0.193 4.325 4.570 -0.087 0.000 0.280 203 c C 2.745 176.942 174.090 0.178 0.000 1.223 203 c CA 1.531 57.826 56.329 -0.057 0.000 1.736 203 c CB -1.027 41.451 42.510 -0.053 0.000 2.056 203 c HN 0.601 nan 8.230 nan 0.000 0.459 204 K N 0.624 121.118 120.400 0.157 0.000 2.089 204 K HA -0.193 4.075 4.320 -0.087 0.000 0.210 204 K C 1.201 177.883 176.600 0.136 0.000 1.048 204 K CA 1.970 58.352 56.287 0.158 0.000 0.926 204 K CB -0.284 32.281 32.500 0.107 0.000 0.714 204 K HN 0.447 nan 8.250 nan 0.000 0.448 205 D N -0.764 119.704 120.400 0.113 0.000 2.403 205 D HA -0.093 4.495 4.640 -0.087 0.000 0.227 205 D C 1.508 177.897 176.300 0.149 0.000 0.995 205 D CA 1.002 55.069 54.000 0.112 0.000 0.928 205 D CB 0.126 40.982 40.800 0.094 0.000 0.887 205 D HN 0.291 nan 8.370 nan 0.000 0.529 206 S N -2.343 113.483 115.700 0.210 0.000 2.514 206 S HA 0.084 4.502 4.470 -0.087 0.000 0.223 206 S C 1.003 175.745 174.600 0.236 0.000 1.046 206 S CA -0.186 58.163 58.200 0.249 0.000 0.914 206 S CB 0.697 64.130 63.200 0.389 0.000 0.807 206 S HN 0.064 nan 8.310 nan 0.000 0.497 207 T N 1.259 115.969 114.554 0.260 0.000 2.942 207 T HA 0.496 4.794 4.350 -0.087 0.000 0.289 207 T C 0.691 175.463 174.700 0.120 0.000 1.044 207 T CA -0.915 61.310 62.100 0.208 0.000 1.023 207 T CB 1.582 70.621 68.868 0.286 0.000 1.123 207 T HN 0.396 nan 8.240 nan 0.000 0.512 208 R N 1.631 122.171 120.500 0.067 0.000 2.297 208 R HA 0.251 4.539 4.340 -0.087 0.000 0.197 208 R C 0.769 177.051 176.300 -0.030 0.000 0.943 208 R CA -0.285 55.825 56.100 0.018 0.000 1.038 208 R CB -0.239 30.063 30.300 0.003 0.000 0.957 208 R HN 0.359 nan 8.270 nan 0.000 0.484 209 I N 3.585 124.118 120.570 -0.062 0.000 2.872 209 I HA -0.095 4.022 4.170 -0.087 0.000 0.291 209 I C 0.786 176.843 176.117 -0.100 0.000 1.216 209 I CA -0.041 61.157 61.300 -0.170 0.000 1.424 209 I CB 0.243 38.012 38.000 -0.385 0.000 1.351 209 I HN 0.223 nan 8.210 nan 0.000 0.592 210 R N 6.213 126.637 120.500 -0.126 0.000 2.325 210 R HA 0.266 4.553 4.340 -0.087 0.000 0.323 210 R C -0.727 175.545 176.300 -0.046 0.000 1.177 210 R CA -0.246 55.811 56.100 -0.070 0.000 1.018 210 R CB -0.169 30.090 30.300 -0.068 0.000 1.070 210 R HN 0.319 nan 8.270 nan 0.000 0.495 211 I N 4.856 125.440 120.570 0.023 0.000 2.581 211 I HA -0.024 4.094 4.170 -0.087 0.000 0.285 211 I C 1.257 177.417 176.117 0.071 0.000 1.129 211 I CA 0.383 61.737 61.300 0.090 0.000 1.397 211 I CB -0.092 38.016 38.000 0.179 0.000 1.399 211 I HN 0.880 nan 8.210 nan 0.000 0.537 212 T N 2.290 116.881 114.554 0.062 0.000 2.753 212 T HA 0.135 4.432 4.350 -0.087 0.000 0.309 212 T C 0.806 175.546 174.700 0.068 0.000 1.043 212 T CA -0.420 61.705 62.100 0.041 0.000 0.964 212 T CB 1.036 69.910 68.868 0.010 0.000 1.206 212 T HN 0.489 nan 8.240 nan 0.000 0.528 213 D N 0.325 120.745 120.400 0.034 0.000 2.340 213 D HA 0.078 4.666 4.640 -0.087 0.000 0.220 213 D C 0.507 176.820 176.300 0.021 0.000 1.039 213 D CA 0.231 54.248 54.000 0.029 0.000 0.866 213 D CB -0.139 40.651 40.800 -0.018 0.000 0.913 213 D HN 0.456 nan 8.370 nan 0.000 0.523 214 N N 0.332 119.056 118.700 0.040 0.000 2.376 214 N HA 0.150 4.838 4.740 -0.087 0.000 0.249 214 N C -0.046 175.564 175.510 0.166 0.000 1.140 214 N CA 0.095 53.180 53.050 0.059 0.000 0.870 214 N CB 0.706 39.191 38.487 -0.004 0.000 1.124 214 N HN 0.201 nan 8.380 nan 0.000 0.505 215 M N 0.360 120.085 119.600 0.209 0.000 2.572 215 M HA 0.499 4.927 4.480 -0.087 0.000 0.299 215 M C -1.100 175.368 176.300 0.281 0.000 1.205 215 M CA -1.084 54.338 55.300 0.203 0.000 0.876 215 M CB 2.460 35.196 32.600 0.227 0.000 1.728 215 M HN 0.012 nan 8.290 nan 0.000 0.458 216 F N 0.296 120.314 119.950 0.113 0.000 2.603 216 F HA 0.932 5.406 4.527 -0.088 0.000 0.317 216 F C -0.956 174.765 175.800 -0.132 0.000 1.066 216 F CA -1.474 56.518 58.000 -0.013 0.000 0.941 216 F CB 0.946 39.885 39.000 -0.102 0.000 1.291 216 F HN 0.827 nan 8.300 nan 0.000 0.472 217 c N 1.730 120.236 118.600 -0.156 0.000 2.779 217 c HA 1.035 5.553 4.570 -0.087 0.000 0.314 217 c C -0.502 173.483 174.090 -0.176 0.000 1.231 217 c CA -0.013 56.014 56.329 -0.503 0.000 1.652 217 c CB 0.748 42.503 42.510 -1.259 0.000 2.198 217 c HN 1.517 nan 8.230 nan 0.000 0.483 218 A N 1.199 123.990 122.820 -0.047 0.000 2.566 218 A HA 1.071 5.339 4.320 -0.087 0.000 0.292 218 A C -0.181 177.467 177.584 0.106 0.000 1.112 218 A CA 0.120 52.196 52.037 0.065 0.000 0.707 218 A CB 1.411 20.478 19.000 0.112 0.000 1.302 218 A HN 2.982 nan 8.150 nan 0.000 0.409 219 G N -0.924 107.918 108.800 0.071 0.000 2.352 219 G HA2 0.467 4.374 3.960 -0.087 0.000 0.303 219 G HA3 0.467 4.374 3.960 -0.087 0.000 0.303 219 G C -1.528 173.462 174.900 0.150 0.000 1.593 219 G CA -0.882 44.325 45.100 0.178 0.000 0.963 219 G HN 0.789 nan 8.290 nan 0.000 0.685 220 Y N 0.923 121.345 120.300 0.205 0.000 2.326 220 Y HA 0.576 5.074 4.550 -0.088 0.000 0.324 220 Y C 1.461 177.484 175.900 0.206 0.000 1.291 220 Y CA -0.168 58.036 58.100 0.172 0.000 1.348 220 Y CB 1.024 39.542 38.460 0.096 0.000 1.294 220 Y HN 0.440 nan 8.280 nan 0.000 0.525 221 K N 2.305 122.933 120.400 0.381 0.000 2.127 221 K HA 0.197 4.465 4.320 -0.087 0.000 0.240 221 K C -1.612 175.056 176.600 0.112 0.000 1.024 221 K CA -1.533 54.919 56.287 0.275 0.000 0.918 221 K CB 0.157 32.816 32.500 0.265 0.000 1.108 221 K HN 0.366 nan 8.250 nan 0.000 0.485 222 P HA -0.254 nan 4.420 nan 0.000 0.213 222 P C 0.643 177.963 177.300 0.034 0.000 1.170 222 P CA 1.752 64.864 63.100 0.020 0.000 0.898 222 P CB -0.097 31.607 31.700 0.006 0.000 0.787 223 D N 0.973 121.401 120.400 0.048 0.000 2.092 223 D HA -0.233 4.355 4.640 -0.087 0.000 0.193 223 D C 1.603 177.919 176.300 0.026 0.000 0.994 223 D CA 1.189 55.210 54.000 0.035 0.000 0.828 223 D CB -1.196 39.626 40.800 0.037 0.000 0.963 223 D HN 0.262 nan 8.370 nan 0.000 0.450 224 E N 0.565 120.794 120.200 0.048 0.000 2.432 224 E HA -0.177 4.120 4.350 -0.087 0.000 0.215 224 E C 1.360 177.926 176.600 -0.057 0.000 1.082 224 E CA 0.932 57.348 56.400 0.026 0.000 0.861 224 E CB -0.753 29.012 29.700 0.107 0.000 0.755 224 E HN 0.618 nan 8.360 nan 0.000 0.499 225 G N 0.942 109.708 108.800 -0.057 0.000 2.296 225 G HA2 -0.337 3.571 3.960 -0.087 0.000 0.282 225 G HA3 -0.337 3.571 3.960 -0.087 0.000 0.282 225 G C 0.034 174.833 174.900 -0.169 0.000 1.014 225 G CA 0.803 45.851 45.100 -0.087 0.000 0.812 225 G HN 0.103 nan 8.290 nan 0.000 0.508 226 K N -0.704 119.522 120.400 -0.290 0.000 2.385 226 K HA 0.615 4.883 4.320 -0.087 0.000 0.248 226 K C 0.218 176.629 176.600 -0.314 0.000 0.955 226 K CA -0.843 55.149 56.287 -0.492 0.000 0.816 226 K CB 1.673 33.453 32.500 -1.200 0.000 1.250 226 K HN 0.273 nan 8.250 nan 0.000 0.434 227 R N -0.502 119.906 120.500 -0.153 0.000 2.803 227 R HA 0.707 4.995 4.340 -0.087 0.000 0.276 227 R C -0.701 175.704 176.300 0.174 0.000 0.978 227 R CA -0.954 55.178 56.100 0.053 0.000 0.939 227 R CB 2.159 32.471 30.300 0.021 0.000 1.179 227 R HN 0.783 nan 8.270 nan 0.000 0.472 228 G N 1.745 110.666 108.800 0.202 0.000 2.050 228 G HA2 0.242 4.150 3.960 -0.087 0.000 0.274 228 G HA3 0.242 4.150 3.960 -0.087 0.000 0.274 228 G C -2.073 172.930 174.900 0.171 0.000 1.733 228 G CA -0.568 44.658 45.100 0.211 0.000 0.905 228 G HN 0.446 nan 8.290 nan 0.000 0.728 229 D N 0.152 120.629 120.400 0.127 0.000 2.583 229 D HA 0.808 5.396 4.640 -0.087 0.000 0.248 229 D C 0.691 177.063 176.300 0.121 0.000 1.209 229 D CA 0.489 54.563 54.000 0.122 0.000 0.848 229 D CB 2.448 43.299 40.800 0.084 0.000 1.431 229 D HN 0.724 nan 8.370 nan 0.000 0.436 230 A N 0.169 123.079 122.820 0.150 0.000 2.495 230 A HA 0.754 5.022 4.320 -0.087 0.000 0.260 230 A C 0.189 177.835 177.584 0.103 0.000 1.608 230 A CA 0.157 52.278 52.037 0.140 0.000 0.834 230 A CB 0.170 19.291 19.000 0.201 0.000 1.526 230 A HN 0.777 nan 8.150 nan 0.000 0.578 231 c N -4.018 114.647 118.600 0.110 0.000 3.010 231 c HA 0.351 4.869 4.570 -0.087 0.000 0.312 231 c C -1.358 172.810 174.090 0.130 0.000 1.329 231 c CA -0.844 55.547 56.329 0.104 0.000 1.214 231 c CB -0.556 41.998 42.510 0.074 0.000 1.367 231 c HN 0.968 nan 8.230 nan 0.000 0.434 232 E N 0.750 121.031 120.200 0.136 0.000 2.729 232 E HA 0.368 4.666 4.350 -0.087 0.000 0.246 232 E C 1.034 177.740 176.600 0.177 0.000 0.984 232 E CA 2.278 58.779 56.400 0.167 0.000 0.951 232 E CB -0.168 29.631 29.700 0.165 0.000 0.914 232 E HN 1.705 nan 8.360 nan 0.000 0.509 233 G N 3.563 112.487 108.800 0.207 0.000 2.176 233 G HA2 -0.318 3.590 3.960 -0.087 0.000 0.253 233 G HA3 -0.318 3.590 3.960 -0.087 0.000 0.253 233 G C 0.681 175.718 174.900 0.229 0.000 0.979 233 G CA 0.321 45.550 45.100 0.214 0.000 0.641 233 G HN 0.565 nan 8.290 nan 0.000 0.530 234 D N 0.842 121.366 120.400 0.206 0.000 2.305 234 D HA 0.218 4.805 4.640 -0.087 0.000 0.206 234 D C 1.627 178.048 176.300 0.200 0.000 0.974 234 D CA 0.825 54.941 54.000 0.193 0.000 0.871 234 D CB -0.008 40.890 40.800 0.163 0.000 0.947 234 D HN 0.435 nan 8.370 nan 0.000 0.516 235 S N -0.304 115.525 115.700 0.216 0.000 2.593 235 S HA 0.253 4.671 4.470 -0.087 0.000 0.303 235 S C 1.666 176.354 174.600 0.146 0.000 1.267 235 S CA 0.806 59.132 58.200 0.211 0.000 1.047 235 S CB 0.555 63.914 63.200 0.265 0.000 0.777 235 S HN 0.504 nan 8.310 nan 0.000 0.498 236 G N 2.156 111.032 108.800 0.128 0.000 2.812 236 G HA2 -0.209 3.699 3.960 -0.087 0.000 0.219 236 G HA3 -0.209 3.699 3.960 -0.087 0.000 0.219 236 G C 0.528 175.534 174.900 0.176 0.000 1.275 236 G CA 0.144 45.318 45.100 0.124 0.000 0.769 236 G HN 1.377 nan 8.290 nan 0.000 0.527 237 G N 2.841 111.755 108.800 0.190 0.000 2.464 237 G HA2 0.403 4.311 3.960 -0.087 0.000 0.231 237 G HA3 0.403 4.311 3.960 -0.087 0.000 0.231 237 G C -1.630 173.397 174.900 0.212 0.000 1.267 237 G CA 0.577 45.792 45.100 0.191 0.000 0.863 237 G HN 0.606 nan 8.290 nan 0.000 0.559 238 P HA 0.170 nan 4.420 nan 0.000 0.287 238 P C -0.852 176.558 177.300 0.184 0.000 1.294 238 P CA -0.444 62.767 63.100 0.186 0.000 0.776 238 P CB 0.913 32.698 31.700 0.142 0.000 0.889 239 F N 6.513 126.490 119.950 0.046 0.000 2.438 239 F HA 0.287 4.761 4.527 -0.087 0.000 0.360 239 F C -0.017 175.793 175.800 0.017 0.000 1.118 239 F CA -0.119 57.864 58.000 -0.029 0.000 1.164 239 F CB 0.369 39.251 39.000 -0.197 0.000 1.131 239 F HN 0.197 nan 8.300 nan 0.000 0.527 240 V N 4.721 124.458 119.914 -0.295 0.000 3.103 240 V HA 0.731 4.799 4.120 -0.087 0.000 0.318 240 V C -0.876 175.134 176.094 -0.140 0.000 1.114 240 V CA -1.029 61.197 62.300 -0.123 0.000 1.020 240 V CB 2.127 33.913 31.823 -0.062 0.000 1.085 240 V HN 0.853 nan 8.190 nan 0.000 0.446 241 M N 2.065 121.707 119.600 0.070 0.000 2.322 241 M HA 0.454 4.882 4.480 -0.087 0.000 0.285 241 M C -1.141 175.138 176.300 -0.034 0.000 1.119 241 M CA -0.503 54.816 55.300 0.032 0.000 0.953 241 M CB 2.234 34.810 32.600 -0.039 0.000 1.701 241 M HN 0.909 nan 8.290 nan 0.000 0.479 242 K N 2.480 122.691 120.400 -0.315 0.000 2.267 242 K HA 0.336 4.604 4.320 -0.087 0.000 0.282 242 K C -0.384 176.016 176.600 -0.333 0.000 1.078 242 K CA -0.115 55.743 56.287 -0.715 0.000 0.903 242 K CB 1.094 32.634 32.500 -1.600 0.000 1.111 242 K HN 0.627 nan 8.250 nan 0.000 0.475 243 S N 5.654 121.290 115.700 -0.106 0.000 2.546 243 S HA 0.064 4.482 4.470 -0.087 0.000 0.290 243 S C -1.329 173.167 174.600 -0.174 0.000 1.262 243 S CA -1.241 56.939 58.200 -0.032 0.000 1.083 243 S CB 0.628 64.032 63.200 0.341 0.000 0.859 243 S HN 0.606 nan 8.310 nan 0.000 0.495 244 P HA -0.007 nan 4.420 nan 0.000 0.229 244 P C 0.808 177.909 177.300 -0.331 0.000 1.160 244 P CA 0.870 63.706 63.100 -0.440 0.000 0.777 244 P CB -0.031 31.343 31.700 -0.543 0.000 0.814 245 F N 2.102 122.020 119.950 -0.052 0.000 2.037 245 F HA -0.055 4.420 4.527 -0.087 0.000 0.291 245 F C 2.459 178.245 175.800 -0.024 0.000 1.137 245 F CA 1.518 59.495 58.000 -0.040 0.000 1.178 245 F CB -1.991 36.978 39.000 -0.052 0.000 0.995 245 F HN -0.043 nan 8.300 nan 0.000 0.472 246 N N 0.355 119.178 118.700 0.206 0.000 2.207 246 N HA -0.153 4.535 4.740 -0.087 0.000 0.182 246 N C 0.417 175.950 175.510 0.038 0.000 1.020 246 N CA 1.182 54.297 53.050 0.109 0.000 0.858 246 N CB -0.398 38.154 38.487 0.110 0.000 0.991 246 N HN 0.488 nan 8.380 nan 0.000 0.427 247 N N -0.247 118.448 118.700 -0.007 0.000 3.101 247 N HA -0.134 4.553 4.740 -0.087 0.000 0.240 247 N C -1.269 174.165 175.510 -0.127 0.000 1.046 247 N CA 0.102 53.095 53.050 -0.094 0.000 0.894 247 N CB -1.196 37.248 38.487 -0.071 0.000 1.107 247 N HN 0.199 nan 8.380 nan 0.000 0.542 248 R N 0.180 120.605 120.500 -0.126 0.000 2.404 248 R HA 0.357 4.644 4.340 -0.087 0.000 0.291 248 R C -0.591 175.409 176.300 -0.499 0.000 1.025 248 R CA -0.313 55.648 56.100 -0.232 0.000 0.991 248 R CB 0.464 30.596 30.300 -0.280 0.000 1.053 248 R HN 0.135 nan 8.270 nan 0.000 0.479 249 W N 2.224 123.250 121.300 -0.456 0.000 2.316 249 W HA 0.261 4.872 4.660 -0.081 0.000 0.321 249 W C -0.376 175.656 176.519 -0.812 0.000 1.203 249 W CA 0.005 57.047 57.345 -0.505 0.000 1.214 249 W CB 0.374 29.548 29.460 -0.476 0.000 1.169 249 W HN 0.416 nan 8.180 nan 0.000 0.561 250 Y N 0.962 121.234 120.300 -0.047 0.000 2.409 250 Y HA 0.244 4.743 4.550 -0.086 0.000 0.343 250 Y C 0.217 176.063 175.900 -0.089 0.000 0.973 250 Y CA -1.420 56.626 58.100 -0.090 0.000 1.064 250 Y CB 1.607 40.021 38.460 -0.078 0.000 1.207 250 Y HN 0.308 nan 8.280 nan 0.000 0.452 251 Q N 3.776 123.613 119.800 0.063 0.000 2.314 251 Q HA 0.273 4.560 4.340 -0.087 0.000 0.257 251 Q C -0.038 176.073 176.000 0.185 0.000 0.975 251 Q CA -0.064 55.782 55.803 0.072 0.000 0.933 251 Q CB 0.651 29.400 28.738 0.018 0.000 1.195 251 Q HN 0.885 nan 8.270 nan 0.000 0.426 252 M N 2.117 121.867 119.600 0.250 0.000 2.331 252 M HA 0.301 4.729 4.480 -0.087 0.000 0.266 252 M C 0.500 177.031 176.300 0.385 0.000 1.055 252 M CA 0.126 55.570 55.300 0.241 0.000 1.048 252 M CB 1.400 34.061 32.600 0.101 0.000 1.460 252 M HN 0.592 nan 8.290 nan 0.000 0.519 253 G N 1.001 110.094 108.800 0.489 0.000 2.660 253 G HA2 0.728 4.635 3.960 -0.087 0.000 0.294 253 G HA3 0.728 4.635 3.960 -0.087 0.000 0.294 253 G C -1.416 173.673 174.900 0.314 0.000 1.369 253 G CA -0.530 44.825 45.100 0.426 0.000 0.912 253 G HN 0.086 nan 8.290 nan 0.000 0.479 254 I N 0.937 121.656 120.570 0.248 0.000 2.404 254 I HA 0.236 4.354 4.170 -0.087 0.000 0.293 254 I C 0.234 176.531 176.117 0.301 0.000 0.992 254 I CA -1.070 60.380 61.300 0.250 0.000 1.149 254 I CB 2.191 40.307 38.000 0.194 0.000 1.315 254 I HN 0.124 nan 8.210 nan 0.000 0.446 255 V N 5.322 125.447 119.914 0.351 0.000 2.506 255 V HA -0.068 4.000 4.120 -0.087 0.000 0.296 255 V C 0.782 176.979 176.094 0.172 0.000 1.004 255 V CA 0.728 63.205 62.300 0.296 0.000 1.150 255 V CB 0.304 32.298 31.823 0.284 0.000 0.911 255 V HN 0.987 nan 8.190 nan 0.000 0.476 256 S N 5.251 120.958 115.700 0.012 0.000 3.316 256 S HA 0.413 4.831 4.470 -0.087 0.000 0.174 256 S C -0.168 174.505 174.600 0.121 0.000 0.734 256 S CA -0.098 58.194 58.200 0.153 0.000 0.861 256 S CB 0.688 63.966 63.200 0.131 0.000 1.009 256 S HN 0.875 nan 8.310 nan 0.000 0.728 257 W N 0.720 121.963 121.300 -0.095 0.000 3.062 257 W HA 0.732 5.339 4.660 -0.088 0.000 0.336 257 W C -0.477 176.054 176.519 0.021 0.000 1.224 257 W CA -0.708 56.580 57.345 -0.094 0.000 1.159 257 W CB 0.532 29.880 29.460 -0.186 0.000 1.454 257 W HN 0.665 nan 8.180 nan 0.000 0.569 258 G N 0.459 109.391 108.800 0.219 0.000 2.649 258 G HA2 0.461 4.368 3.960 -0.087 0.000 0.290 258 G HA3 0.461 4.368 3.960 -0.087 0.000 0.290 258 G C -2.082 173.016 174.900 0.329 0.000 1.426 258 G CA -0.951 44.266 45.100 0.195 0.000 0.794 258 G HN 0.390 nan 8.290 nan 0.000 0.483 259 E N 0.473 120.845 120.200 0.287 0.000 2.028 259 E HA 0.501 4.799 4.350 -0.087 0.000 0.266 259 E C 0.718 177.406 176.600 0.146 0.000 0.962 259 E CA 0.663 57.195 56.400 0.220 0.000 0.784 259 E CB 1.065 30.893 29.700 0.213 0.000 1.114 259 E HN 1.361 nan 8.360 nan 0.000 0.414 260 G N 1.867 110.752 108.800 0.140 0.000 2.741 260 G HA2 -0.251 3.656 3.960 -0.087 0.000 0.222 260 G HA3 -0.251 3.656 3.960 -0.087 0.000 0.222 260 G C -0.407 174.546 174.900 0.089 0.000 1.364 260 G CA -0.565 44.601 45.100 0.110 0.000 0.866 260 G HN 0.624 nan 8.290 nan 0.000 0.555 261 c N -0.821 117.822 118.600 0.071 0.000 2.408 261 c HA 0.683 5.201 4.570 -0.087 0.000 0.321 261 c C 0.486 174.599 174.090 0.039 0.000 1.245 261 c CA 0.660 57.022 56.329 0.056 0.000 1.523 261 c CB 0.861 43.404 42.510 0.056 0.000 2.178 261 c HN 1.329 nan 8.230 nan 0.000 0.488 262 D N 1.771 122.192 120.400 0.034 0.000 2.689 262 D HA -0.174 4.414 4.640 -0.087 0.000 0.237 262 D C 0.341 176.644 176.300 0.005 0.000 1.148 262 D CA 0.954 54.968 54.000 0.023 0.000 0.656 262 D CB -0.227 40.593 40.800 0.032 0.000 1.050 262 D HN 0.803 nan 8.370 nan 0.000 0.426 263 R N -0.329 120.165 120.500 -0.009 0.000 2.604 263 R HA 0.637 4.924 4.340 -0.087 0.000 0.287 263 R C -0.477 175.777 176.300 -0.077 0.000 0.970 263 R CA -0.990 55.095 56.100 -0.024 0.000 0.946 263 R CB 0.995 31.294 30.300 -0.002 0.000 1.127 263 R HN -0.114 nan 8.270 nan 0.000 0.473 264 D N 0.580 120.942 120.400 -0.064 0.000 2.362 264 D HA 0.247 4.834 4.640 -0.087 0.000 0.242 264 D C 1.216 177.427 176.300 -0.148 0.000 1.132 264 D CA 1.025 54.962 54.000 -0.104 0.000 0.907 264 D CB 0.727 41.495 40.800 -0.053 0.000 1.195 264 D HN 0.816 nan 8.370 nan 0.000 0.429 265 G N 0.726 109.380 108.800 -0.243 0.000 2.205 265 G HA2 -0.349 3.558 3.960 -0.087 0.000 0.269 265 G HA3 -0.349 3.558 3.960 -0.087 0.000 0.269 265 G C 0.140 174.809 174.900 -0.385 0.000 0.977 265 G CA 0.608 45.546 45.100 -0.269 0.000 0.652 265 G HN 0.480 nan 8.290 nan 0.000 0.539 266 K N -0.666 119.453 120.400 -0.468 0.000 2.324 266 K HA 0.690 4.957 4.320 -0.087 0.000 0.253 266 K C -0.852 175.481 176.600 -0.443 0.000 0.932 266 K CA -0.775 55.318 56.287 -0.323 0.000 0.799 266 K CB 1.578 34.051 32.500 -0.044 0.000 1.154 266 K HN 0.216 nan 8.250 nan 0.000 0.425 267 Y N -0.826 119.439 120.300 -0.058 0.000 2.633 267 Y HA 0.569 5.066 4.550 -0.088 0.000 0.339 267 Y C 0.606 176.257 175.900 -0.415 0.000 1.045 267 Y CA -1.270 56.704 58.100 -0.209 0.000 1.098 267 Y CB 1.914 40.191 38.460 -0.305 0.000 1.296 267 Y HN 0.644 nan 8.280 nan 0.000 0.494 268 G N 0.471 109.086 108.800 -0.308 0.000 2.388 268 G HA2 0.599 4.507 3.960 -0.087 0.000 0.330 268 G HA3 0.599 4.507 3.960 -0.087 0.000 0.330 268 G C -1.857 172.314 174.900 -1.215 0.000 1.142 268 G CA -0.431 44.325 45.100 -0.573 0.000 0.908 268 G HN 0.318 nan 8.290 nan 0.000 0.473 269 F N 0.928 120.096 119.950 -1.303 0.000 2.444 269 F HA 0.500 4.974 4.527 -0.088 0.000 0.342 269 F C -0.443 174.523 175.800 -1.389 0.000 1.121 269 F CA -0.601 56.578 58.000 -1.369 0.000 0.997 269 F CB 1.769 39.726 39.000 -1.738 0.000 1.130 269 F HN 0.340 nan 8.300 nan 0.000 0.454 270 Y N -0.115 119.781 120.300 -0.674 0.000 2.487 270 Y HA 0.482 4.979 4.550 -0.088 0.000 0.337 270 Y C 0.417 176.038 175.900 -0.465 0.000 1.076 270 Y CA -1.508 56.207 58.100 -0.641 0.000 1.115 270 Y CB 1.119 38.965 38.460 -1.024 0.000 1.235 270 Y HN 0.403 nan 8.280 nan 0.000 0.468 271 T N 1.947 116.479 114.554 -0.036 0.000 2.834 271 T HA -0.046 4.251 4.350 -0.087 0.000 0.298 271 T C -0.112 174.700 174.700 0.186 0.000 0.966 271 T CA -0.247 61.899 62.100 0.076 0.000 1.141 271 T CB -0.185 68.757 68.868 0.124 0.000 0.905 271 T HN 0.498 nan 8.240 nan 0.000 0.535 272 H N 4.466 123.630 119.070 0.156 0.000 3.330 272 H HA 0.106 4.610 4.556 -0.087 0.000 0.260 272 H C 1.167 176.620 175.328 0.209 0.000 1.439 272 H CA -0.493 55.739 56.048 0.307 0.000 1.540 272 H CB -0.289 29.632 29.762 0.264 0.000 1.698 272 H HN 0.434 nan 8.280 nan 0.000 0.516 273 V N 5.591 125.739 119.914 0.389 0.000 2.317 273 V HA -0.344 3.724 4.120 -0.087 0.000 0.251 273 V C 2.229 178.475 176.094 0.253 0.000 1.065 273 V CA 2.089 64.566 62.300 0.294 0.000 1.049 273 V CB -0.899 31.092 31.823 0.280 0.000 0.651 273 V HN 0.580 nan 8.190 nan 0.000 0.450 274 F N 0.936 121.069 119.950 0.304 0.000 2.161 274 F HA -0.187 4.288 4.527 -0.088 0.000 0.300 274 F C 2.494 178.386 175.800 0.153 0.000 1.089 274 F CA 1.725 59.863 58.000 0.230 0.000 1.282 274 F CB -0.360 38.772 39.000 0.219 0.000 1.010 274 F HN 0.036 nan 8.300 nan 0.000 0.485 275 R N 0.137 120.408 120.500 -0.383 0.000 2.075 275 R HA -0.137 4.151 4.340 -0.087 0.000 0.230 275 R C 2.261 178.371 176.300 -0.318 0.000 1.140 275 R CA 1.873 57.691 56.100 -0.470 0.000 0.928 275 R CB -1.054 29.058 30.300 -0.314 0.000 0.834 275 R HN 0.316 nan 8.270 nan 0.000 0.429 276 L N 1.368 122.516 121.223 -0.125 0.000 2.450 276 L HA -0.194 4.093 4.340 -0.087 0.000 0.225 276 L C 2.422 179.345 176.870 0.089 0.000 1.145 276 L CA 0.994 55.848 54.840 0.023 0.000 0.801 276 L CB -0.469 41.631 42.059 0.067 0.000 0.924 276 L HN 0.235 nan 8.230 nan 0.000 0.447 277 K N 0.677 121.017 120.400 -0.100 0.000 2.127 277 K HA -0.265 4.003 4.320 -0.087 0.000 0.208 277 K C 2.055 178.664 176.600 0.015 0.000 1.047 277 K CA 1.645 57.910 56.287 -0.037 0.000 0.927 277 K CB 0.057 32.535 32.500 -0.037 0.000 0.716 277 K HN 0.145 nan 8.250 nan 0.000 0.450 278 K N -0.596 119.787 120.400 -0.028 0.000 2.074 278 K HA -0.213 4.055 4.320 -0.087 0.000 0.209 278 K C 1.490 178.170 176.600 0.133 0.000 1.048 278 K CA 1.954 58.269 56.287 0.046 0.000 0.926 278 K CB -0.337 32.181 32.500 0.031 0.000 0.713 278 K HN 0.437 nan 8.250 nan 0.000 0.444 279 W N 0.458 121.749 121.300 -0.015 0.000 2.737 279 W HA 0.133 4.740 4.660 -0.088 0.000 0.262 279 W C 1.076 177.571 176.519 -0.040 0.000 1.282 279 W CA 0.256 57.595 57.345 -0.010 0.000 1.386 279 W CB 0.159 29.646 29.460 0.045 0.000 1.099 279 W HN -0.080 nan 8.180 nan 0.000 0.621 280 I N 0.940 121.530 120.570 0.034 0.000 2.226 280 I HA -0.333 3.784 4.170 -0.087 0.000 0.245 280 I C 2.550 178.409 176.117 -0.431 0.000 1.100 280 I CA 1.660 62.753 61.300 -0.345 0.000 1.374 280 I CB -0.782 37.184 38.000 -0.057 0.000 1.057 280 I HN 0.099 nan 8.210 nan 0.000 0.413 281 Q N 1.230 120.910 119.800 -0.201 0.000 2.020 281 Q HA -0.267 4.021 4.340 -0.087 0.000 0.202 281 Q C 2.167 178.041 176.000 -0.210 0.000 0.982 281 Q CA 2.019 57.736 55.803 -0.143 0.000 0.838 281 Q CB -0.056 28.673 28.738 -0.016 0.000 0.899 281 Q HN 0.279 nan 8.270 nan 0.000 0.423 282 K N -0.228 120.051 120.400 -0.201 0.000 2.005 282 K HA -0.272 3.996 4.320 -0.087 0.000 0.229 282 K C 1.845 178.202 176.600 -0.405 0.000 1.050 282 K CA 2.403 58.533 56.287 -0.261 0.000 0.994 282 K CB -0.808 31.567 32.500 -0.208 0.000 0.736 282 K HN 0.286 nan 8.250 nan 0.000 0.448 283 V N 0.500 120.002 119.914 -0.687 0.000 3.026 283 V HA -0.128 3.940 4.120 -0.087 0.000 0.265 283 V C 1.831 177.520 176.094 -0.674 0.000 1.121 283 V CA 1.548 63.428 62.300 -0.700 0.000 1.142 283 V CB -0.447 30.779 31.823 -0.995 0.000 0.730 283 V HN 0.412 nan 8.190 nan 0.000 0.503 284 I N 2.020 122.169 120.570 -0.700 0.000 2.141 284 I HA -0.102 4.016 4.170 -0.087 0.000 0.236 284 I C 2.299 178.315 176.117 -0.169 0.000 1.071 284 I CA 1.941 62.943 61.300 -0.497 0.000 1.345 284 I CB -0.700 36.977 38.000 -0.539 0.000 1.066 284 I HN 0.491 nan 8.210 nan 0.000 0.406 285 D N 0.241 120.535 120.400 -0.178 0.000 2.378 285 D HA -0.198 4.390 4.640 -0.087 0.000 0.227 285 D C 1.826 178.045 176.300 -0.135 0.000 1.012 285 D CA 0.652 54.578 54.000 -0.123 0.000 0.905 285 D CB -0.239 40.497 40.800 -0.107 0.000 0.895 285 D HN 0.431 nan 8.370 nan 0.000 0.532 286 Q N -0.898 118.778 119.800 -0.208 0.000 2.123 286 Q HA 0.094 4.382 4.340 -0.087 0.000 0.196 286 Q C 0.212 176.072 176.000 -0.233 0.000 0.958 286 Q CA 0.628 56.214 55.803 -0.361 0.000 0.841 286 Q CB 0.118 28.411 28.738 -0.741 0.000 0.915 286 Q HN 0.360 nan 8.270 nan 0.000 0.455 287 F N -0.148 119.812 119.950 0.017 0.000 2.831 287 F HA 0.377 4.852 4.527 -0.087 0.000 0.355 287 F C 0.880 176.768 175.800 0.148 0.000 1.341 287 F CA -0.856 57.200 58.000 0.093 0.000 1.201 287 F CB 0.670 39.748 39.000 0.130 0.000 1.058 287 F HN 0.100 nan 8.300 nan 0.000 0.514 288 G N 0.217 109.166 108.800 0.248 0.000 2.913 288 G HA2 0.400 4.308 3.960 -0.087 0.000 0.145 288 G HA3 0.400 4.308 3.960 -0.087 0.000 0.145 288 G C 0.376 175.429 174.900 0.254 0.000 1.801 288 G CA 0.680 45.919 45.100 0.233 0.000 1.033 288 G HN 0.275 nan 8.290 nan 0.000 0.495 289 E N -2.341 117.959 120.200 0.167 0.000 0.439 289 E HA -0.128 4.170 4.350 -0.087 0.000 0.136 289 E C 0.909 177.550 176.600 0.068 0.000 2.523 289 E CA 0.194 56.663 56.400 0.114 0.000 1.523 289 E CB -0.988 28.784 29.700 0.119 0.000 0.418 289 E HN 0.356 nan 8.360 nan 0.000 0.912 290 D N 0.940 121.369 120.400 0.048 0.000 3.088 290 D HA -0.252 4.336 4.640 -0.087 0.000 0.553 290 D C 0.315 176.540 176.300 -0.125 0.000 0.552 290 D CA 2.230 56.217 54.000 -0.022 0.000 1.445 290 D CB -1.194 39.615 40.800 0.015 0.000 0.247 290 D HN 0.147 nan 8.370 nan 0.000 0.213 291 F N 1.968 121.947 119.950 0.049 0.000 2.537 291 F HA -0.058 4.422 4.527 -0.078 0.000 0.402 291 F C 1.467 177.305 175.800 0.063 0.000 1.005 291 F CA 0.904 58.944 58.000 0.066 0.000 1.203 291 F CB -0.006 39.051 39.000 0.094 0.000 0.955 291 F HN 0.050 nan 8.300 nan 0.000 0.547 292 E N 3.859 124.127 120.200 0.114 0.000 2.373 292 E HA 0.036 4.334 4.350 -0.087 0.000 0.263 292 E C -0.297 176.406 176.600 0.172 0.000 1.073 292 E CA -0.975 55.503 56.400 0.130 0.000 0.894 292 E CB 0.634 30.399 29.700 0.108 0.000 1.008 292 E HN 0.462 nan 8.360 nan 0.000 0.420 293 E N 5.114 125.381 120.200 0.112 0.000 1.985 293 E HA 0.057 4.354 4.350 -0.087 0.000 0.268 293 E C 0.476 177.045 176.600 -0.053 0.000 1.219 293 E CA -0.041 56.392 56.400 0.056 0.000 0.942 293 E CB -0.760 28.965 29.700 0.042 0.000 1.045 293 E HN 0.432 nan 8.360 nan 0.000 0.413 294 I N -0.161 120.339 120.570 -0.116 0.000 3.194 294 I HA 0.243 4.361 4.170 -0.087 0.000 0.283 294 I C -2.081 173.821 176.117 -0.358 0.000 1.199 294 I CA -2.156 58.899 61.300 -0.408 0.000 1.328 294 I CB -0.427 37.339 38.000 -0.390 0.000 1.404 294 I HN 0.072 nan 8.210 nan 0.000 0.618 295 P HA 0.127 nan 4.420 nan 0.000 0.276 295 P C 0.002 177.209 177.300 -0.156 0.000 1.243 295 P CA -0.200 62.733 63.100 -0.279 0.000 0.768 295 P CB 0.639 32.112 31.700 -0.378 0.000 0.856 296 E N 2.642 122.775 120.200 -0.111 0.000 2.284 296 E HA -0.256 4.042 4.350 -0.087 0.000 0.200 296 E C 1.171 177.727 176.600 -0.073 0.000 1.008 296 E CA 1.455 57.814 56.400 -0.068 0.000 0.829 296 E CB -0.046 29.622 29.700 -0.054 0.000 0.744 296 E HN 0.662 nan 8.360 nan 0.000 0.491 297 E N 0.060 120.170 120.200 -0.150 0.000 2.097 297 E HA -0.211 4.087 4.350 -0.087 0.000 0.196 297 E C 1.493 178.059 176.600 -0.057 0.000 1.000 297 E CA 1.337 57.634 56.400 -0.171 0.000 0.804 297 E CB -0.373 29.106 29.700 -0.369 0.000 0.740 297 E HN 0.384 nan 8.360 nan 0.000 0.454 298 Y N 0.361 120.614 120.300 -0.079 0.000 2.490 298 Y HA 0.235 4.725 4.550 -0.100 0.000 0.281 298 Y C 1.103 176.957 175.900 -0.076 0.000 1.174 298 Y CA -0.151 57.901 58.100 -0.081 0.000 1.295 298 Y CB -0.257 38.135 38.460 -0.115 0.000 1.062 298 Y HN -0.014 nan 8.280 nan 0.000 0.522 299 L N 0.000 121.263 121.223 0.066 0.000 2.949 299 L HA 0.000 4.288 4.340 -0.087 0.000 0.249 299 L CA 0.000 54.860 54.840 0.033 0.000 0.813 299 L CB 0.000 42.066 42.059 0.012 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502