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 3gg9_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLKIAVLDDY QDAVRKLDCF SLLQDHEVKV FNNTVKGVGQ LAARVADVEA DATA SEQUENCE LVLIRERTRV TRQLLDRLPK LKIISQTGRV SRDAGGHIDL EACTDKGVVV DATA SEQUENCE LEGKGSPVAP AELTWALVMA AQRRIPQYVA SLKHGAWQQS GLKSTTMPPN DATA SEQUENCE FGIGRVLKGQ TLGIFGYGKI GQLVAGYGRA FGMNVLVWGR ENSKERARAD DATA SEQUENCE GFAVAESKDA LFEQSDVLSV HLRLNDETRS IITVADLTRM KPTALFVNTS DATA SEQUENCE RAELVEENGM VTALNRGRPG MAAIDVFETE PILQGHTLLR MENCICTPHI DATA SEQUENCE GYVERESYEM YFGIAFQNIL DILQGNVDSV ANPTALAPAL IR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.685 174.600 0.141 0.000 1.055 11 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 11 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 12 L N 3.554 125.006 121.223 0.381 0.000 2.360 12 L HA 0.615 4.987 4.340 0.053 0.000 0.271 12 L C 0.554 177.484 176.870 0.099 0.000 1.057 12 L CA -0.979 53.956 54.840 0.158 0.000 0.803 12 L CB 0.974 43.048 42.059 0.026 0.000 1.207 12 L HN 0.427 nan 8.230 nan 0.000 0.445 13 K N 3.174 123.601 120.400 0.044 0.000 2.285 13 K HA 0.466 4.818 4.320 0.053 0.000 0.286 13 K C -0.945 175.663 176.600 0.013 0.000 1.072 13 K CA -0.167 56.138 56.287 0.030 0.000 0.913 13 K CB 0.451 32.971 32.500 0.033 0.000 1.067 13 K HN 0.454 nan 8.250 nan 0.000 0.479 14 I N 2.659 123.227 120.570 -0.003 0.000 2.474 14 I HA 0.356 4.557 4.170 0.053 0.000 0.294 14 I C -0.286 175.850 176.117 0.032 0.000 1.005 14 I CA -0.853 60.436 61.300 -0.018 0.000 1.113 14 I CB 2.038 39.974 38.000 -0.108 0.000 1.289 14 I HN 0.519 nan 8.210 nan 0.000 0.436 15 A N 5.951 128.823 122.820 0.087 0.000 2.355 15 A HA 0.819 5.171 4.320 0.053 0.000 0.317 15 A C -0.977 176.720 177.584 0.189 0.000 1.094 15 A CA -0.531 51.606 52.037 0.166 0.000 0.764 15 A CB 1.562 20.741 19.000 0.299 0.000 1.230 15 A HN 0.416 nan 8.150 nan 0.000 0.448 16 V N 3.585 123.625 119.914 0.210 0.000 2.417 16 V HA 0.396 4.547 4.120 0.053 0.000 0.291 16 V C -0.062 176.190 176.094 0.263 0.000 1.024 16 V CA -0.327 62.117 62.300 0.240 0.000 0.861 16 V CB 1.100 33.075 31.823 0.253 0.000 0.985 16 V HN 0.791 nan 8.190 nan 0.000 0.436 17 L N 3.486 124.839 121.223 0.217 0.000 2.375 17 L HA 0.565 4.937 4.340 0.053 0.000 0.268 17 L C 0.390 177.293 176.870 0.055 0.000 1.058 17 L CA -0.597 54.344 54.840 0.167 0.000 0.803 17 L CB 0.959 43.074 42.059 0.092 0.000 1.212 17 L HN 0.704 nan 8.230 nan 0.000 0.451 18 D N 0.647 121.015 120.400 -0.052 0.000 2.800 18 D HA -0.183 4.488 4.640 0.053 0.000 0.232 18 D C -0.289 175.675 176.300 -0.560 0.000 1.137 18 D CA 0.796 54.583 54.000 -0.355 0.000 0.718 18 D CB -1.052 39.627 40.800 -0.201 0.000 1.084 18 D HN 0.599 nan 8.370 nan 0.000 0.432 19 D N -0.330 119.883 120.400 -0.312 0.000 2.518 19 D HA 0.169 4.841 4.640 0.053 0.000 0.230 19 D C 0.995 177.213 176.300 -0.137 0.000 1.138 19 D CA -0.543 53.359 54.000 -0.163 0.000 0.964 19 D CB -0.144 40.625 40.800 -0.051 0.000 1.011 19 D HN 0.097 nan 8.370 nan 0.000 0.517 20 Y N 1.205 121.564 120.300 0.097 0.000 2.224 20 Y HA -0.108 4.473 4.550 0.051 0.000 0.289 20 Y C 1.938 177.860 175.900 0.037 0.000 1.146 20 Y CA 0.976 59.112 58.100 0.061 0.000 1.182 20 Y CB -0.174 38.313 38.460 0.046 0.000 0.983 20 Y HN 0.405 nan 8.280 nan 0.000 0.524 21 Q N -0.363 119.536 119.800 0.166 0.000 2.220 21 Q HA 0.031 4.403 4.340 0.053 0.000 0.205 21 Q C -0.298 175.720 176.000 0.031 0.000 0.865 21 Q CA 0.201 56.053 55.803 0.082 0.000 0.960 21 Q CB 0.305 29.077 28.738 0.056 0.000 1.097 21 Q HN 0.230 nan 8.270 nan 0.000 0.493 22 D N -0.609 119.800 120.400 0.016 0.000 2.723 22 D HA -0.225 4.447 4.640 0.053 0.000 0.236 22 D C 0.397 176.658 176.300 -0.065 0.000 1.138 22 D CA 0.746 54.721 54.000 -0.043 0.000 0.676 22 D CB -0.811 39.959 40.800 -0.051 0.000 1.069 22 D HN 0.442 nan 8.370 nan 0.000 0.430 23 A N -0.988 121.820 122.820 -0.020 0.000 1.984 23 A HA 0.119 4.471 4.320 0.053 0.000 0.214 23 A C 2.374 179.908 177.584 -0.083 0.000 1.173 23 A CA 1.012 53.043 52.037 -0.010 0.000 0.673 23 A CB 0.027 19.083 19.000 0.094 0.000 0.830 23 A HN 0.280 nan 8.150 nan 0.000 0.453 24 V N 1.706 121.506 119.914 -0.191 0.000 2.287 24 V HA -0.314 3.838 4.120 0.053 0.000 0.248 24 V C 2.670 178.541 176.094 -0.372 0.000 1.053 24 V CA 2.354 64.435 62.300 -0.365 0.000 1.027 24 V CB -0.973 30.576 31.823 -0.458 0.000 0.646 24 V HN 0.832 nan 8.190 nan 0.000 0.447 25 R N 0.925 121.055 120.500 -0.616 0.000 2.237 25 R HA -0.113 4.259 4.340 0.053 0.000 0.219 25 R C 1.718 177.625 176.300 -0.655 0.000 1.080 25 R CA 1.348 56.702 56.100 -1.244 0.000 0.995 25 R CB -0.349 29.347 30.300 -1.006 0.000 0.875 25 R HN 0.410 nan 8.270 nan 0.000 0.462 26 K N 0.725 120.944 120.400 -0.302 0.000 2.374 26 K HA 0.236 4.588 4.320 0.053 0.000 0.196 26 K C -0.032 176.551 176.600 -0.028 0.000 1.023 26 K CA -0.170 56.038 56.287 -0.132 0.000 1.103 26 K CB 0.386 32.831 32.500 -0.091 0.000 0.848 26 K HN 0.096 nan 8.250 nan 0.000 0.528 27 L N 1.550 122.780 121.223 0.010 0.000 2.417 27 L HA 0.012 4.384 4.340 0.053 0.000 0.268 27 L C 0.974 177.940 176.870 0.161 0.000 1.158 27 L CA -0.408 54.496 54.840 0.106 0.000 0.819 27 L CB 0.568 42.715 42.059 0.146 0.000 1.112 27 L HN 0.068 nan 8.230 nan 0.000 0.458 28 D N 0.807 121.291 120.400 0.141 0.000 2.158 28 D HA -0.181 4.491 4.640 0.053 0.000 0.197 28 D C 1.979 178.394 176.300 0.191 0.000 0.995 28 D CA 1.598 55.683 54.000 0.142 0.000 0.846 28 D CB -0.184 40.682 40.800 0.109 0.000 0.941 28 D HN 0.829 nan 8.370 nan 0.000 0.456 29 C N -0.423 119.018 119.300 0.234 0.000 2.456 29 C HA 0.064 4.556 4.460 0.053 0.000 0.279 29 C C 2.463 177.711 174.990 0.430 0.000 1.427 29 C CA -0.644 58.548 59.018 0.291 0.000 1.778 29 C CB -1.860 26.039 27.740 0.265 0.000 1.842 29 C HN 0.095 nan 8.230 nan 0.000 0.531 30 F N 3.609 123.721 119.950 0.270 0.000 2.250 30 F HA -0.131 4.427 4.527 0.052 0.000 0.301 30 F C 2.634 178.457 175.800 0.038 0.000 1.077 30 F CA 1.824 59.933 58.000 0.182 0.000 1.348 30 F CB -0.294 38.761 39.000 0.092 0.000 1.040 30 F HN 0.428 nan 8.300 nan 0.000 0.509 31 S N -0.173 115.604 115.700 0.128 0.000 2.474 31 S HA -0.169 4.332 4.470 0.053 0.000 0.235 31 S C 2.035 176.609 174.600 -0.042 0.000 0.997 31 S CA 1.030 59.244 58.200 0.024 0.000 0.949 31 S CB -1.002 62.243 63.200 0.076 0.000 0.766 31 S HN 0.503 nan 8.310 nan 0.000 0.517 32 L N 0.273 121.491 121.223 -0.009 0.000 2.187 32 L HA 0.042 4.414 4.340 0.053 0.000 0.213 32 L C 1.583 178.393 176.870 -0.100 0.000 1.100 32 L CA 1.032 55.870 54.840 -0.003 0.000 0.765 32 L CB -0.480 41.651 42.059 0.121 0.000 0.904 32 L HN 0.374 nan 8.230 nan 0.000 0.437 33 L N 0.161 121.199 121.223 -0.307 0.000 2.783 33 L HA 0.031 4.403 4.340 0.053 0.000 0.236 33 L C 2.036 178.790 176.870 -0.194 0.000 1.225 33 L CA -0.170 54.494 54.840 -0.294 0.000 1.026 33 L CB -0.242 41.387 42.059 -0.718 0.000 1.314 33 L HN 0.365 nan 8.230 nan 0.000 0.489 34 Q N -0.898 118.809 119.800 -0.154 0.000 2.224 34 Q HA -0.227 4.145 4.340 0.053 0.000 0.203 34 Q C 1.082 176.986 176.000 -0.159 0.000 0.970 34 Q CA 1.610 57.332 55.803 -0.136 0.000 0.865 34 Q CB -0.205 28.482 28.738 -0.085 0.000 0.922 34 Q HN 0.266 nan 8.270 nan 0.000 0.445 35 D N 0.334 120.588 120.400 -0.243 0.000 2.336 35 D HA -0.015 4.657 4.640 0.053 0.000 0.229 35 D C -0.386 175.521 176.300 -0.656 0.000 1.061 35 D CA 0.205 53.950 54.000 -0.427 0.000 0.875 35 D CB 0.268 40.777 40.800 -0.486 0.000 0.904 35 D HN 0.318 nan 8.370 nan 0.000 0.525 36 H N -0.464 118.530 119.070 -0.128 0.000 2.894 36 H HA 0.283 4.870 4.556 0.053 0.000 0.368 36 H C -0.710 174.545 175.328 -0.122 0.000 1.181 36 H CA -0.788 55.186 56.048 -0.123 0.000 1.146 36 H CB 1.181 30.850 29.762 -0.154 0.000 1.839 36 H HN 0.037 nan 8.280 nan 0.000 0.557 37 E N 1.866 122.091 120.200 0.042 0.000 2.115 37 E HA 0.384 4.766 4.350 0.053 0.000 0.282 37 E C -1.237 175.357 176.600 -0.011 0.000 0.987 37 E CA -0.574 55.827 56.400 0.001 0.000 0.797 37 E CB 0.722 30.425 29.700 0.005 0.000 1.086 37 E HN 0.216 nan 8.360 nan 0.000 0.397 38 V N 4.636 124.535 119.914 -0.025 0.000 2.448 38 V HA 0.330 4.482 4.120 0.053 0.000 0.295 38 V C -0.330 175.766 176.094 0.004 0.000 1.025 38 V CA -0.893 61.395 62.300 -0.021 0.000 0.859 38 V CB 1.555 33.338 31.823 -0.066 0.000 0.988 38 V HN 0.539 nan 8.190 nan 0.000 0.431 39 K N 3.866 124.235 120.400 -0.051 0.000 2.274 39 K HA 0.672 5.024 4.320 0.053 0.000 0.262 39 K C -1.240 175.203 176.600 -0.261 0.000 0.961 39 K CA -0.414 55.748 56.287 -0.209 0.000 0.833 39 K CB 1.741 34.048 32.500 -0.322 0.000 1.102 39 K HN 0.440 nan 8.250 nan 0.000 0.436 40 V N 5.817 125.559 119.914 -0.287 0.000 2.398 40 V HA 0.484 4.636 4.120 0.053 0.000 0.286 40 V C -0.525 175.354 176.094 -0.359 0.000 1.026 40 V CA -0.684 61.497 62.300 -0.199 0.000 0.868 40 V CB 0.618 32.375 31.823 -0.110 0.000 0.982 40 V HN 0.594 nan 8.190 nan 0.000 0.443 41 F N 2.758 122.703 119.950 -0.009 0.000 2.397 41 F HA 0.408 4.967 4.527 0.052 0.000 0.331 41 F C 1.158 176.918 175.800 -0.066 0.000 1.090 41 F CA -0.308 57.676 58.000 -0.026 0.000 1.065 41 F CB 1.124 40.113 39.000 -0.018 0.000 1.184 41 F HN 0.478 nan 8.300 nan 0.000 0.499 42 N N 0.735 119.508 118.700 0.122 0.000 2.203 42 N HA 0.089 4.861 4.740 0.053 0.000 0.207 42 N C -1.060 174.482 175.510 0.054 0.000 1.130 42 N CA -0.303 52.768 53.050 0.034 0.000 0.861 42 N CB 0.153 38.665 38.487 0.042 0.000 1.005 42 N HN 0.565 nan 8.380 nan 0.000 0.507 43 N N -1.169 117.580 118.700 0.081 0.000 2.774 43 N HA 0.344 5.116 4.740 0.053 0.000 0.264 43 N C -1.369 174.185 175.510 0.074 0.000 1.415 43 N CA -0.619 52.510 53.050 0.130 0.000 0.815 43 N CB 0.939 39.519 38.487 0.155 0.000 1.514 43 N HN -0.313 nan 8.380 nan 0.000 0.523 44 T N -0.035 114.609 114.554 0.150 0.000 2.824 44 T HA 0.594 4.976 4.350 0.053 0.000 0.280 44 T C -0.848 173.883 174.700 0.052 0.000 0.995 44 T CA -0.514 61.645 62.100 0.100 0.000 1.009 44 T CB 1.126 70.115 68.868 0.202 0.000 0.955 44 T HN 0.335 nan 8.240 nan 0.000 0.452 45 V N 4.627 124.540 119.914 -0.002 0.000 2.487 45 V HA 0.441 4.593 4.120 0.053 0.000 0.298 45 V C -0.332 175.757 176.094 -0.007 0.000 1.028 45 V CA -0.873 61.416 62.300 -0.019 0.000 0.860 45 V CB 1.717 33.495 31.823 -0.074 0.000 0.991 45 V HN 0.701 nan 8.190 nan 0.000 0.427 46 K N 3.011 123.416 120.400 0.008 0.000 2.156 46 K HA 0.801 5.153 4.320 0.053 0.000 0.254 46 K C 0.208 176.812 176.600 0.006 0.000 0.950 46 K CA -0.173 56.123 56.287 0.015 0.000 0.849 46 K CB 1.926 34.442 32.500 0.027 0.000 1.100 46 K HN 1.097 nan 8.250 nan 0.000 0.434 47 G N 0.175 108.980 108.800 0.008 0.000 3.055 47 G HA2 -0.182 3.810 3.960 0.053 0.000 0.686 47 G HA3 -0.182 3.810 3.960 0.053 0.000 0.686 47 G C 0.480 175.379 174.900 -0.003 0.000 1.087 47 G CA -0.517 44.585 45.100 0.004 0.000 0.779 47 G HN 0.212 nan 8.290 nan 0.000 0.599 48 V N 2.873 122.786 119.914 -0.001 0.000 2.287 48 V HA -0.087 4.065 4.120 0.053 0.000 0.248 48 V C 3.243 179.330 176.094 -0.010 0.000 1.053 48 V CA 3.350 65.647 62.300 -0.004 0.000 1.027 48 V CB -1.272 30.552 31.823 0.000 0.000 0.646 48 V HN 1.500 nan 8.190 nan 0.000 0.447 49 G N -0.942 107.853 108.800 -0.008 0.000 2.545 49 G HA2 -0.313 3.679 3.960 0.053 0.000 0.217 49 G HA3 -0.313 3.679 3.960 0.053 0.000 0.217 49 G C 1.509 176.398 174.900 -0.018 0.000 1.218 49 G CA 1.039 46.133 45.100 -0.010 0.000 0.787 49 G HN 0.542 nan 8.290 nan 0.000 0.571 50 Q N -0.695 119.092 119.800 -0.021 0.000 2.124 50 Q HA -0.037 4.334 4.340 0.053 0.000 0.202 50 Q C 2.522 178.486 176.000 -0.060 0.000 0.977 50 Q CA 1.025 56.808 55.803 -0.033 0.000 0.850 50 Q CB -0.218 28.503 28.738 -0.029 0.000 0.901 50 Q HN 0.405 nan 8.270 nan 0.000 0.429 51 L N 0.357 121.544 121.223 -0.060 0.000 2.072 51 L HA -0.031 4.341 4.340 0.053 0.000 0.205 51 L C 2.120 178.943 176.870 -0.078 0.000 1.079 51 L CA 1.874 56.661 54.840 -0.088 0.000 0.752 51 L CB -0.755 41.267 42.059 -0.061 0.000 0.906 51 L HN 0.093 nan 8.230 nan 0.000 0.436 52 A N -0.480 122.314 122.820 -0.044 0.000 1.933 52 A HA -0.092 4.260 4.320 0.053 0.000 0.218 52 A C 2.425 179.993 177.584 -0.026 0.000 1.175 52 A CA 1.685 53.705 52.037 -0.028 0.000 0.628 52 A CB -1.078 17.913 19.000 -0.015 0.000 0.814 52 A HN 0.540 nan 8.150 nan 0.000 0.444 53 A N -0.174 122.629 122.820 -0.029 0.000 1.969 53 A HA -0.133 4.218 4.320 0.053 0.000 0.218 53 A C 2.214 179.782 177.584 -0.026 0.000 1.169 53 A CA 1.669 53.695 52.037 -0.019 0.000 0.635 53 A CB -0.458 18.533 19.000 -0.014 0.000 0.810 53 A HN 0.605 nan 8.150 nan 0.000 0.445 54 R N 0.170 120.623 120.500 -0.079 0.000 2.075 54 R HA -0.080 4.292 4.340 0.053 0.000 0.232 54 R C 1.184 177.438 176.300 -0.078 0.000 1.126 54 R CA 1.962 57.972 56.100 -0.150 0.000 0.963 54 R CB -0.245 29.831 30.300 -0.373 0.000 0.858 54 R HN 0.526 nan 8.270 nan 0.000 0.435 55 V N -2.334 117.544 119.914 -0.060 0.000 3.043 55 V HA 0.494 4.646 4.120 0.053 0.000 0.357 55 V C 1.335 177.447 176.094 0.031 0.000 1.372 55 V CA 0.191 62.502 62.300 0.018 0.000 1.214 55 V CB 0.257 32.083 31.823 0.006 0.000 1.224 55 V HN 0.290 nan 8.190 nan 0.000 0.507 56 A N 0.744 123.579 122.820 0.026 0.000 1.940 56 A HA -0.159 4.193 4.320 0.053 0.000 0.219 56 A C 1.759 179.361 177.584 0.030 0.000 1.176 56 A CA 2.232 54.283 52.037 0.023 0.000 0.631 56 A CB -0.383 18.628 19.000 0.019 0.000 0.814 56 A HN 0.590 nan 8.150 nan 0.000 0.446 57 D N -0.773 119.652 120.400 0.043 0.000 2.349 57 D HA 0.119 4.790 4.640 0.053 0.000 0.214 57 D C 0.686 177.011 176.300 0.041 0.000 1.063 57 D CA 0.435 54.458 54.000 0.039 0.000 0.847 57 D CB 0.202 41.027 40.800 0.042 0.000 0.933 57 D HN 0.349 nan 8.370 nan 0.000 0.513 58 V N 0.005 119.949 119.914 0.049 0.000 2.583 58 V HA 0.166 4.318 4.120 0.053 0.000 0.287 58 V C 0.781 176.894 176.094 0.031 0.000 1.051 58 V CA -0.157 62.172 62.300 0.048 0.000 1.010 58 V CB 1.588 33.455 31.823 0.073 0.000 0.988 58 V HN -0.121 nan 8.190 nan 0.000 0.478 59 E N 4.284 124.497 120.200 0.021 0.000 2.307 59 E HA 0.437 4.819 4.350 0.053 0.000 0.195 59 E C 0.632 177.233 176.600 0.001 0.000 0.975 59 E CA 0.731 57.138 56.400 0.011 0.000 0.878 59 E CB 0.687 30.392 29.700 0.009 0.000 0.845 59 E HN 0.948 nan 8.360 nan 0.000 0.488 60 A N 1.275 124.093 122.820 -0.003 0.000 2.374 60 A HA 0.562 4.914 4.320 0.053 0.000 0.305 60 A C -1.520 176.076 177.584 0.020 0.000 1.053 60 A CA -0.595 51.437 52.037 -0.010 0.000 0.726 60 A CB 1.099 20.064 19.000 -0.058 0.000 1.229 60 A HN 0.082 nan 8.150 nan 0.000 0.431 61 L N 3.147 124.391 121.223 0.036 0.000 2.333 61 L HA 0.632 5.004 4.340 0.053 0.000 0.280 61 L C -0.802 176.119 176.870 0.085 0.000 1.004 61 L CA -0.366 54.514 54.840 0.068 0.000 0.820 61 L CB 1.894 43.987 42.059 0.057 0.000 1.247 61 L HN 0.440 nan 8.230 nan 0.000 0.416 62 V N 6.273 126.267 119.914 0.134 0.000 2.370 62 V HA 0.429 4.581 4.120 0.053 0.000 0.279 62 V C 0.093 176.276 176.094 0.148 0.000 1.029 62 V CA -0.566 61.835 62.300 0.169 0.000 0.870 62 V CB 1.327 33.343 31.823 0.322 0.000 0.984 62 V HN 0.541 nan 8.190 nan 0.000 0.451 63 L N 5.732 127.008 121.223 0.088 0.000 2.309 63 L HA 0.580 4.952 4.340 0.053 0.000 0.282 63 L C -0.286 176.580 176.870 -0.007 0.000 1.036 63 L CA -0.561 54.322 54.840 0.071 0.000 0.806 63 L CB 1.875 43.995 42.059 0.102 0.000 1.220 63 L HN 0.483 nan 8.230 nan 0.000 0.429 64 I N 4.186 124.756 120.570 -0.000 0.000 2.281 64 I HA 0.246 4.448 4.170 0.053 0.000 0.293 64 I C 0.729 176.753 176.117 -0.154 0.000 1.085 64 I CA -0.290 60.961 61.300 -0.082 0.000 1.257 64 I CB 0.275 38.326 38.000 0.084 0.000 1.430 64 I HN 0.766 nan 8.210 nan 0.000 0.489 65 R N 4.021 124.341 120.500 -0.300 0.000 3.682 65 R HA -0.264 4.107 4.340 0.053 0.000 0.519 65 R C 0.407 176.459 176.300 -0.414 0.000 0.241 65 R CA 1.877 57.752 56.100 -0.375 0.000 1.619 65 R CB -0.515 29.364 30.300 -0.702 0.000 0.923 65 R HN 0.641 nan 8.270 nan 0.000 0.598 66 E N 1.439 121.398 120.200 -0.402 0.000 2.437 66 E HA 0.084 4.465 4.350 0.053 0.000 0.195 66 E C 1.238 177.732 176.600 -0.178 0.000 1.029 66 E CA -0.139 55.922 56.400 -0.565 0.000 0.948 66 E CB 0.366 29.847 29.700 -0.364 0.000 1.082 66 E HN 0.264 nan 8.360 nan 0.000 0.456 67 R N 0.427 120.891 120.500 -0.060 0.000 2.120 67 R HA -0.006 4.366 4.340 0.053 0.000 0.234 67 R C 0.632 176.979 176.300 0.077 0.000 1.123 67 R CA 0.890 57.031 56.100 0.069 0.000 0.975 67 R CB 0.103 30.475 30.300 0.121 0.000 0.866 67 R HN -0.093 nan 8.270 nan 0.000 0.446 68 T N 1.303 115.895 114.554 0.064 0.000 2.848 68 T HA 0.311 4.693 4.350 0.053 0.000 0.285 68 T C -0.788 174.004 174.700 0.154 0.000 0.995 68 T CA -0.826 61.328 62.100 0.092 0.000 0.970 68 T CB 1.806 70.717 68.868 0.072 0.000 0.976 68 T HN 0.195 nan 8.240 nan 0.000 0.441 69 R N 1.364 121.944 120.500 0.133 0.000 2.404 69 R HA 0.734 5.106 4.340 0.053 0.000 0.291 69 R C -1.042 175.310 176.300 0.086 0.000 1.025 69 R CA -0.857 55.334 56.100 0.151 0.000 0.991 69 R CB 0.719 31.094 30.300 0.126 0.000 1.053 69 R HN 0.274 nan 8.270 nan 0.000 0.479 70 V N 3.047 122.993 119.914 0.053 0.000 2.313 70 V HA 0.201 4.352 4.120 0.053 0.000 0.278 70 V C 0.329 176.423 176.094 -0.000 0.000 1.017 70 V CA -0.517 61.792 62.300 0.015 0.000 0.823 70 V CB 1.146 32.964 31.823 -0.007 0.000 1.010 70 V HN 1.023 nan 8.190 nan 0.000 0.443 71 T N 1.740 116.299 114.554 0.008 0.000 2.927 71 T HA 0.381 4.763 4.350 0.053 0.000 0.281 71 T C 1.118 175.817 174.700 -0.001 0.000 0.998 71 T CA -0.597 61.506 62.100 0.005 0.000 1.019 71 T CB 1.653 70.527 68.868 0.011 0.000 1.061 71 T HN 0.489 nan 8.240 nan 0.000 0.518 72 R N 0.217 120.716 120.500 -0.002 0.000 2.103 72 R HA -0.151 4.220 4.340 0.053 0.000 0.242 72 R C 2.424 178.724 176.300 -0.000 0.000 1.142 72 R CA 1.714 57.813 56.100 -0.002 0.000 0.960 72 R CB -0.319 29.980 30.300 -0.002 0.000 0.858 72 R HN 0.773 nan 8.270 nan 0.000 0.439 73 Q N -0.015 119.786 119.800 0.002 0.000 2.170 73 Q HA -0.190 4.182 4.340 0.053 0.000 0.203 73 Q C 2.101 178.102 176.000 0.001 0.000 0.976 73 Q CA 1.306 57.111 55.803 0.002 0.000 0.858 73 Q CB -0.020 28.720 28.738 0.004 0.000 0.907 73 Q HN 0.284 nan 8.270 nan 0.000 0.433 74 L N 0.221 121.445 121.223 0.002 0.000 2.044 74 L HA -0.112 4.260 4.340 0.053 0.000 0.205 74 L C 1.966 178.835 176.870 -0.001 0.000 1.075 74 L CA 1.400 56.240 54.840 0.000 0.000 0.747 74 L CB -0.353 41.708 42.059 0.002 0.000 0.903 74 L HN 0.140 nan 8.230 nan 0.000 0.435 75 L N -0.360 120.862 121.223 -0.001 0.000 2.127 75 L HA -0.215 4.157 4.340 0.053 0.000 0.211 75 L C 2.092 178.961 176.870 -0.001 0.000 1.089 75 L CA 1.051 55.890 54.840 -0.002 0.000 0.757 75 L CB -0.884 41.172 42.059 -0.005 0.000 0.899 75 L HN 0.290 nan 8.230 nan 0.000 0.434 76 D N 0.230 120.629 120.400 -0.001 0.000 2.182 76 D HA -0.147 4.525 4.640 0.053 0.000 0.201 76 D C 2.013 178.313 176.300 0.000 0.000 0.986 76 D CA 1.156 55.156 54.000 -0.000 0.000 0.847 76 D CB -0.064 40.736 40.800 0.000 0.000 0.942 76 D HN 0.301 nan 8.370 nan 0.000 0.467 77 R N -0.313 120.187 120.500 -0.000 0.000 2.359 77 R HA 0.254 4.626 4.340 0.053 0.000 0.231 77 R C 0.152 176.452 176.300 0.001 0.000 0.913 77 R CA 0.005 56.105 56.100 -0.000 0.000 1.075 77 R CB 0.566 30.865 30.300 -0.002 0.000 1.087 77 R HN 0.085 nan 8.270 nan 0.000 0.515 78 L N 1.917 123.141 121.223 0.002 0.000 2.495 78 L HA 0.291 4.663 4.340 0.053 0.000 0.248 78 L C -1.651 175.222 176.870 0.005 0.000 1.229 78 L CA -1.389 53.453 54.840 0.004 0.000 0.942 78 L CB 1.625 43.687 42.059 0.004 0.000 1.242 78 L HN -0.125 nan 8.230 nan 0.000 0.484 79 P HA -0.136 nan 4.420 nan 0.000 0.218 79 P C 0.866 178.170 177.300 0.006 0.000 1.149 79 P CA 1.138 64.241 63.100 0.005 0.000 0.817 79 P CB 0.337 32.040 31.700 0.005 0.000 0.785 80 K N -0.878 119.527 120.400 0.009 0.000 2.459 80 K HA 0.067 4.418 4.320 0.053 0.000 0.193 80 K C 0.834 177.439 176.600 0.010 0.000 1.030 80 K CA -0.285 56.008 56.287 0.010 0.000 1.026 80 K CB -0.227 32.282 32.500 0.014 0.000 0.809 80 K HN 0.131 nan 8.250 nan 0.000 0.504 81 L N 2.057 123.285 121.223 0.009 0.000 2.410 81 L HA -0.014 4.358 4.340 0.053 0.000 0.273 81 L C 0.735 177.607 176.870 0.003 0.000 1.144 81 L CA 0.804 55.649 54.840 0.008 0.000 0.863 81 L CB 0.513 42.576 42.059 0.007 0.000 1.140 81 L HN -0.051 nan 8.230 nan 0.000 0.463 82 K N 4.858 125.259 120.400 0.001 0.000 2.424 82 K HA 0.375 4.727 4.320 0.053 0.000 0.198 82 K C -0.341 176.256 176.600 -0.006 0.000 1.190 82 K CA 0.197 56.483 56.287 -0.003 0.000 0.935 82 K CB 0.728 33.227 32.500 -0.002 0.000 1.087 82 K HN 0.456 nan 8.250 nan 0.000 0.524 83 I N 1.661 122.227 120.570 -0.007 0.000 2.533 83 I HA 0.329 4.530 4.170 0.053 0.000 0.290 83 I C -1.063 175.053 176.117 -0.002 0.000 1.056 83 I CA -0.770 60.525 61.300 -0.009 0.000 1.057 83 I CB 2.425 40.414 38.000 -0.017 0.000 1.240 83 I HN -0.101 nan 8.210 nan 0.000 0.423 84 I N 4.392 124.959 120.570 -0.004 0.000 2.362 84 I HA 0.291 4.493 4.170 0.053 0.000 0.289 84 I C -0.053 176.064 176.117 0.002 0.000 0.994 84 I CA -0.235 61.067 61.300 0.004 0.000 1.158 84 I CB 1.850 39.846 38.000 -0.005 0.000 1.315 84 I HN 0.433 nan 8.210 nan 0.000 0.451 85 S N 5.096 120.806 115.700 0.018 0.000 2.448 85 S HA 0.336 4.838 4.470 0.053 0.000 0.320 85 S C -0.544 174.055 174.600 -0.001 0.000 1.071 85 S CA -0.525 57.682 58.200 0.011 0.000 1.113 85 S CB 0.719 63.943 63.200 0.040 0.000 0.972 85 S HN 0.505 nan 8.310 nan 0.000 0.465 86 Q N 3.444 123.227 119.800 -0.028 0.000 2.274 86 Q HA 0.361 4.733 4.340 0.053 0.000 0.256 86 Q C -0.147 175.785 176.000 -0.113 0.000 0.927 86 Q CA -0.306 55.476 55.803 -0.036 0.000 0.939 86 Q CB 0.919 29.653 28.738 -0.007 0.000 1.201 86 Q HN 0.699 nan 8.270 nan 0.000 0.426 87 T N 1.568 116.011 114.554 -0.185 0.000 2.834 87 T HA 0.610 4.992 4.350 0.053 0.000 0.298 87 T C 0.725 175.351 174.700 -0.122 0.000 0.966 87 T CA 0.043 61.980 62.100 -0.271 0.000 1.141 87 T CB 0.569 69.107 68.868 -0.550 0.000 0.905 87 T HN 1.058 nan 8.240 nan 0.000 0.535 88 G N 3.147 111.841 108.800 -0.177 0.000 2.698 88 G HA2 -0.202 3.789 3.960 0.053 0.000 0.233 88 G HA3 -0.202 3.789 3.960 0.053 0.000 0.233 88 G C -0.165 174.673 174.900 -0.103 0.000 1.352 88 G CA -0.368 44.639 45.100 -0.156 0.000 0.879 88 G HN 1.256 nan 8.290 nan 0.000 0.567 89 R N -1.006 119.461 120.500 -0.055 0.000 2.641 89 R HA 0.537 4.909 4.340 0.053 0.000 0.269 89 R C -0.384 175.923 176.300 0.013 0.000 1.074 89 R CA -0.455 55.626 56.100 -0.031 0.000 1.133 89 R CB 0.935 31.224 30.300 -0.018 0.000 1.029 89 R HN 0.604 nan 8.270 nan 0.000 0.488 90 V N 2.718 122.631 119.914 -0.002 0.000 2.370 90 V HA 0.148 4.300 4.120 0.053 0.000 0.283 90 V C 0.238 176.332 176.094 -0.000 0.000 1.023 90 V CA -0.747 61.553 62.300 -0.001 0.000 0.857 90 V CB 1.274 33.074 31.823 -0.040 0.000 0.985 90 V HN 0.961 nan 8.190 nan 0.000 0.443 91 S N 6.058 121.770 115.700 0.020 0.000 2.505 91 S HA 0.316 4.818 4.470 0.053 0.000 0.276 91 S C 0.838 175.434 174.600 -0.006 0.000 1.274 91 S CA -0.656 57.556 58.200 0.019 0.000 1.053 91 S CB 0.999 64.229 63.200 0.051 0.000 0.919 91 S HN 0.605 nan 8.310 nan 0.000 0.490 92 R N 1.608 122.105 120.500 -0.005 0.000 2.276 92 R HA 0.089 4.460 4.340 0.053 0.000 0.196 92 R C 0.492 176.789 176.300 -0.005 0.000 0.961 92 R CA 0.291 56.385 56.100 -0.011 0.000 1.024 92 R CB -0.914 29.380 30.300 -0.010 0.000 0.940 92 R HN 0.904 nan 8.270 nan 0.000 0.480 93 D N 0.624 121.026 120.400 0.004 0.000 2.377 93 D HA 0.135 4.807 4.640 0.053 0.000 0.245 93 D C -0.169 176.137 176.300 0.009 0.000 1.196 93 D CA -0.391 53.615 54.000 0.009 0.000 0.962 93 D CB 0.686 41.496 40.800 0.015 0.000 1.127 93 D HN -0.035 nan 8.370 nan 0.000 0.471 94 A N -0.144 122.682 122.820 0.011 0.000 2.540 94 A HA 0.501 4.853 4.320 0.053 0.000 0.239 94 A C 1.304 178.900 177.584 0.018 0.000 1.061 94 A CA 0.716 52.760 52.037 0.012 0.000 0.758 94 A CB -0.905 18.103 19.000 0.013 0.000 0.991 94 A HN 1.329 nan 8.150 nan 0.000 0.502 95 G N 1.523 110.334 108.800 0.018 0.000 2.523 95 G HA2 0.401 4.392 3.960 0.053 0.000 0.271 95 G HA3 0.401 4.392 3.960 0.053 0.000 0.271 95 G C 1.435 176.351 174.900 0.025 0.000 1.146 95 G CA 0.765 45.881 45.100 0.027 0.000 0.961 95 G HN 3.174 nan 8.290 nan 0.000 0.549 96 G N -1.198 107.631 108.800 0.048 0.000 2.757 96 G HA2 0.234 4.226 3.960 0.053 0.000 0.686 96 G HA3 0.234 4.226 3.960 0.053 0.000 0.686 96 G C 0.523 175.463 174.900 0.066 0.000 1.452 96 G CA 1.007 46.142 45.100 0.059 0.000 0.922 96 G HN 2.581 nan 8.290 nan 0.000 0.588 97 H N 0.277 119.359 119.070 0.020 0.000 2.555 97 H HA 0.213 4.801 4.556 0.053 0.000 0.269 97 H C 0.944 176.281 175.328 0.015 0.000 0.988 97 H CA 1.073 57.135 56.048 0.023 0.000 1.178 97 H CB 0.219 29.999 29.762 0.030 0.000 1.373 97 H HN 0.530 nan 8.280 nan 0.000 0.588 98 I N 2.227 122.562 120.570 -0.391 0.000 2.418 98 I HA 0.055 4.257 4.170 0.053 0.000 0.287 98 I C -0.372 175.665 176.117 -0.133 0.000 1.008 98 I CA -0.939 60.199 61.300 -0.269 0.000 1.104 98 I CB 2.087 39.881 38.000 -0.345 0.000 1.264 98 I HN -0.110 nan 8.210 nan 0.000 0.438 99 D N 7.047 127.403 120.400 -0.074 0.000 2.398 99 D HA 0.119 4.791 4.640 0.053 0.000 0.250 99 D C 0.963 177.235 176.300 -0.047 0.000 1.287 99 D CA 0.266 54.239 54.000 -0.045 0.000 0.992 99 D CB 0.780 41.566 40.800 -0.025 0.000 1.071 99 D HN 0.488 nan 8.370 nan 0.000 0.514 100 L N 2.532 123.724 121.223 -0.050 0.000 2.093 100 L HA -0.133 4.239 4.340 0.053 0.000 0.208 100 L C 1.982 178.834 176.870 -0.030 0.000 1.085 100 L CA 0.746 55.558 54.840 -0.046 0.000 0.755 100 L CB -0.071 41.960 42.059 -0.046 0.000 0.904 100 L HN 0.256 nan 8.230 nan 0.000 0.435 101 E N 0.482 120.668 120.200 -0.024 0.000 2.072 101 E HA -0.156 4.226 4.350 0.053 0.000 0.191 101 E C 2.275 178.866 176.600 -0.015 0.000 0.985 101 E CA 1.379 57.769 56.400 -0.017 0.000 0.801 101 E CB -0.309 29.383 29.700 -0.013 0.000 0.750 101 E HN 0.399 nan 8.360 nan 0.000 0.452 102 A N -0.065 122.745 122.820 -0.016 0.000 1.933 102 A HA -0.200 4.152 4.320 0.053 0.000 0.218 102 A C 2.432 180.008 177.584 -0.015 0.000 1.175 102 A CA 1.395 53.424 52.037 -0.013 0.000 0.628 102 A CB -0.909 18.084 19.000 -0.012 0.000 0.814 102 A HN 0.398 nan 8.150 nan 0.000 0.444 103 C N -1.149 118.139 119.300 -0.020 0.000 2.432 103 C HA -0.084 4.408 4.460 0.053 0.000 0.277 103 C C 3.042 178.022 174.990 -0.017 0.000 1.249 103 C CA 1.589 60.594 59.018 -0.020 0.000 1.725 103 C CB -1.460 26.263 27.740 -0.029 0.000 2.028 103 C HN 0.645 nan 8.230 nan 0.000 0.477 104 T N 0.726 115.270 114.554 -0.017 0.000 2.759 104 T HA -0.170 4.212 4.350 0.053 0.000 0.269 104 T C 1.246 175.940 174.700 -0.011 0.000 1.042 104 T CA 1.764 63.856 62.100 -0.014 0.000 1.140 104 T CB -0.433 68.426 68.868 -0.014 0.000 0.864 104 T HN 0.507 nan 8.240 nan 0.000 0.455 105 D N 0.983 121.377 120.400 -0.010 0.000 2.144 105 D HA -0.050 4.621 4.640 0.053 0.000 0.199 105 D C 2.050 178.346 176.300 -0.006 0.000 0.984 105 D CA 0.929 54.924 54.000 -0.007 0.000 0.834 105 D CB -0.061 40.735 40.800 -0.007 0.000 0.955 105 D HN 0.277 nan 8.370 nan 0.000 0.465 106 K N -0.324 120.072 120.400 -0.007 0.000 2.444 106 K HA 0.151 4.502 4.320 0.053 0.000 0.193 106 K C 1.075 177.672 176.600 -0.006 0.000 1.024 106 K CA 0.493 56.776 56.287 -0.005 0.000 1.077 106 K CB 0.567 33.063 32.500 -0.005 0.000 0.833 106 K HN 0.151 nan 8.250 nan 0.000 0.517 107 G N 1.849 110.644 108.800 -0.007 0.000 2.221 107 G HA2 -0.231 3.760 3.960 0.053 0.000 0.265 107 G HA3 -0.231 3.760 3.960 0.053 0.000 0.265 107 G C -0.014 174.882 174.900 -0.008 0.000 1.041 107 G CA 0.159 45.255 45.100 -0.007 0.000 0.807 107 G HN 0.126 nan 8.290 nan 0.000 0.502 108 V N 1.287 121.195 119.914 -0.010 0.000 2.364 108 V HA 0.478 4.630 4.120 0.053 0.000 0.272 108 V C 1.068 177.154 176.094 -0.015 0.000 1.036 108 V CA -0.316 61.977 62.300 -0.011 0.000 0.880 108 V CB 1.447 33.263 31.823 -0.011 0.000 0.991 108 V HN 0.909 nan 8.190 nan 0.000 0.460 109 V N 4.515 124.420 119.914 -0.014 0.000 2.583 109 V HA 0.557 4.709 4.120 0.053 0.000 0.287 109 V C -0.041 176.041 176.094 -0.021 0.000 1.051 109 V CA -0.382 61.907 62.300 -0.017 0.000 1.010 109 V CB 1.302 33.116 31.823 -0.015 0.000 0.988 109 V HN 0.441 nan 8.190 nan 0.000 0.478 110 V N 6.567 126.465 119.914 -0.027 0.000 2.370 110 V HA 0.419 4.571 4.120 0.053 0.000 0.279 110 V C 0.176 176.251 176.094 -0.032 0.000 1.029 110 V CA -0.418 61.862 62.300 -0.033 0.000 0.870 110 V CB 1.145 32.939 31.823 -0.048 0.000 0.984 110 V HN 0.796 nan 8.190 nan 0.000 0.451 111 L N 4.436 125.642 121.223 -0.029 0.000 2.307 111 L HA 0.606 4.978 4.340 0.053 0.000 0.282 111 L C 0.136 176.981 176.870 -0.042 0.000 1.051 111 L CA -0.344 54.478 54.840 -0.031 0.000 0.804 111 L CB 1.532 43.576 42.059 -0.024 0.000 1.197 111 L HN 0.647 nan 8.230 nan 0.000 0.431 112 E N 1.315 121.485 120.200 -0.049 0.000 2.166 112 E HA 0.508 4.890 4.350 0.053 0.000 0.275 112 E C -0.153 176.395 176.600 -0.086 0.000 0.941 112 E CA -0.495 55.868 56.400 -0.062 0.000 0.784 112 E CB 1.748 31.416 29.700 -0.054 0.000 1.115 112 E HN 0.715 nan 8.360 nan 0.000 0.399 113 G N 3.288 112.017 108.800 -0.119 0.000 2.531 113 G HA2 0.337 4.329 3.960 0.053 0.000 0.281 113 G HA3 0.337 4.329 3.960 0.053 0.000 0.281 113 G C -0.622 174.157 174.900 -0.201 0.000 1.382 113 G CA -0.483 44.511 45.100 -0.177 0.000 1.045 113 G HN 0.453 nan 8.290 nan 0.000 0.533 114 K N -0.877 119.346 120.400 -0.294 0.000 2.328 114 K HA 0.582 4.934 4.320 0.053 0.000 0.246 114 K C -0.141 176.116 176.600 -0.571 0.000 0.955 114 K CA -0.604 55.498 56.287 -0.309 0.000 0.817 114 K CB 2.271 34.635 32.500 -0.227 0.000 1.208 114 K HN 0.600 nan 8.250 nan 0.000 0.432 115 G N -0.165 108.382 108.800 -0.421 0.000 2.932 115 G HA2 0.515 4.506 3.960 0.053 0.000 0.283 115 G HA3 0.515 4.506 3.960 0.053 0.000 0.283 115 G C -1.162 173.645 174.900 -0.155 0.000 1.336 115 G CA -0.398 44.432 45.100 -0.450 0.000 1.056 115 G HN 0.366 nan 8.290 nan 0.000 0.522 116 S N -0.784 114.983 115.700 0.111 0.000 2.546 116 S HA 0.625 5.127 4.470 0.053 0.000 0.272 116 S C -2.112 172.576 174.600 0.147 0.000 1.140 116 S CA -1.117 57.154 58.200 0.117 0.000 0.920 116 S CB 2.477 65.768 63.200 0.151 0.000 1.083 116 S HN 0.348 nan 8.310 nan 0.000 0.476 117 P HA 0.119 nan 4.420 nan 0.000 0.240 117 P C 1.308 178.650 177.300 0.071 0.000 1.190 117 P CA 0.248 63.381 63.100 0.056 0.000 0.781 117 P CB 0.069 31.759 31.700 -0.016 0.000 0.931 118 V N 1.297 121.265 119.914 0.089 0.000 2.307 118 V HA -0.198 3.954 4.120 0.053 0.000 0.245 118 V C 2.857 179.026 176.094 0.125 0.000 1.045 118 V CA 2.197 64.557 62.300 0.101 0.000 1.024 118 V CB -1.625 30.255 31.823 0.096 0.000 0.651 118 V HN 0.108 nan 8.190 nan 0.000 0.449 119 A N 1.212 124.108 122.820 0.127 0.000 1.883 119 A HA -0.116 4.236 4.320 0.053 0.000 0.217 119 A C 0.803 178.456 177.584 0.115 0.000 1.186 119 A CA 2.185 54.289 52.037 0.112 0.000 0.624 119 A CB -1.903 17.160 19.000 0.106 0.000 0.822 119 A HN 0.593 nan 8.150 nan 0.000 0.444 120 P HA -0.022 nan 4.420 nan 0.000 0.222 120 P C 1.474 178.864 177.300 0.150 0.000 1.153 120 P CA 1.601 64.784 63.100 0.138 0.000 0.798 120 P CB -0.046 31.752 31.700 0.163 0.000 0.796 121 A N 1.049 123.956 122.820 0.144 0.000 1.898 121 A HA -0.167 4.184 4.320 0.053 0.000 0.216 121 A C 2.251 180.036 177.584 0.336 0.000 1.181 121 A CA 1.362 53.510 52.037 0.186 0.000 0.620 121 A CB -1.192 17.866 19.000 0.097 0.000 0.819 121 A HN 0.139 nan 8.150 nan 0.000 0.442 122 E N -0.375 119.982 120.200 0.261 0.000 2.106 122 E HA -0.132 4.250 4.350 0.053 0.000 0.192 122 E C 1.966 178.654 176.600 0.147 0.000 0.984 122 E CA 0.773 57.275 56.400 0.171 0.000 0.806 122 E CB -0.216 29.536 29.700 0.086 0.000 0.750 122 E HN 0.517 nan 8.360 nan 0.000 0.458 123 L N 1.319 122.615 121.223 0.123 0.000 2.017 123 L HA -0.157 4.215 4.340 0.053 0.000 0.208 123 L C 2.080 179.001 176.870 0.085 0.000 1.073 123 L CA 1.802 56.687 54.840 0.075 0.000 0.745 123 L CB -1.006 41.084 42.059 0.052 0.000 0.894 123 L HN 0.160 nan 8.230 nan 0.000 0.432 124 T N -0.712 113.930 114.554 0.147 0.000 2.653 124 T HA -0.309 4.073 4.350 0.053 0.000 0.268 124 T C 1.523 176.312 174.700 0.148 0.000 1.035 124 T CA 1.976 64.173 62.100 0.162 0.000 1.154 124 T CB -0.499 68.556 68.868 0.311 0.000 0.862 124 T HN 0.562 nan 8.240 nan 0.000 0.441 125 W N 1.301 122.614 121.300 0.022 0.000 2.436 125 W HA 0.021 4.734 4.660 0.087 0.000 0.284 125 W C 2.637 179.084 176.519 -0.120 0.000 1.225 125 W CA 0.759 58.068 57.345 -0.061 0.000 1.271 125 W CB -0.280 29.097 29.460 -0.138 0.000 1.114 125 W HN 0.312 nan 8.180 nan 0.000 0.559 126 A N 0.609 123.436 122.820 0.012 0.000 1.933 126 A HA -0.203 4.149 4.320 0.053 0.000 0.218 126 A C 2.066 179.563 177.584 -0.144 0.000 1.175 126 A CA 1.510 53.509 52.037 -0.065 0.000 0.628 126 A CB -1.069 17.921 19.000 -0.017 0.000 0.814 126 A HN 0.309 nan 8.150 nan 0.000 0.444 127 L N -0.738 120.403 121.223 -0.135 0.000 2.072 127 L HA -0.131 4.241 4.340 0.053 0.000 0.205 127 L C 2.544 179.266 176.870 -0.247 0.000 1.079 127 L CA 0.837 55.581 54.840 -0.159 0.000 0.752 127 L CB -0.539 41.446 42.059 -0.124 0.000 0.906 127 L HN 0.245 nan 8.230 nan 0.000 0.436 128 V N 0.074 119.764 119.914 -0.373 0.000 2.231 128 V HA -0.382 3.770 4.120 0.053 0.000 0.248 128 V C 2.528 178.307 176.094 -0.525 0.000 1.054 128 V CA 2.236 64.209 62.300 -0.544 0.000 1.015 128 V CB -0.459 30.745 31.823 -1.032 0.000 0.638 128 V HN 0.405 nan 8.190 nan 0.000 0.444 129 M N -0.491 118.752 119.600 -0.596 0.000 2.117 129 M HA -0.141 4.370 4.480 0.053 0.000 0.262 129 M C 2.400 178.558 176.300 -0.236 0.000 1.065 129 M CA 2.068 57.122 55.300 -0.409 0.000 1.114 129 M CB -0.678 31.701 32.600 -0.368 0.000 1.361 129 M HN 0.433 nan 8.290 nan 0.000 0.408 130 A N 0.587 123.287 122.820 -0.201 0.000 1.877 130 A HA -0.030 4.321 4.320 0.053 0.000 0.216 130 A C 2.405 179.913 177.584 -0.128 0.000 1.186 130 A CA 1.988 53.946 52.037 -0.131 0.000 0.620 130 A CB -0.901 18.035 19.000 -0.108 0.000 0.822 130 A HN 0.484 nan 8.150 nan 0.000 0.443 131 A N -1.344 121.382 122.820 -0.157 0.000 1.873 131 A HA -0.149 4.203 4.320 0.053 0.000 0.215 131 A C 2.083 179.570 177.584 -0.161 0.000 1.186 131 A CA 1.591 53.540 52.037 -0.147 0.000 0.616 131 A CB -0.496 18.418 19.000 -0.143 0.000 0.823 131 A HN 0.444 nan 8.150 nan 0.000 0.442 132 Q N -0.724 118.968 119.800 -0.181 0.000 2.291 132 Q HA -0.051 4.320 4.340 0.053 0.000 0.206 132 Q C 1.332 177.257 176.000 -0.125 0.000 0.976 132 Q CA 0.857 56.563 55.803 -0.161 0.000 0.875 132 Q CB -0.144 28.491 28.738 -0.172 0.000 0.927 132 Q HN 0.429 nan 8.270 nan 0.000 0.450 133 R N 0.051 120.489 120.500 -0.103 0.000 2.393 133 R HA 0.157 4.528 4.340 0.053 0.000 0.244 133 R C -0.034 176.289 176.300 0.038 0.000 0.920 133 R CA -0.235 55.840 56.100 -0.041 0.000 1.076 133 R CB 0.275 30.543 30.300 -0.053 0.000 1.119 133 R HN 0.063 nan 8.270 nan 0.000 0.524 134 R N -0.108 120.372 120.500 -0.032 0.000 3.525 134 R HA -0.165 4.206 4.340 0.053 0.000 0.276 134 R C 1.033 177.374 176.300 0.068 0.000 1.116 134 R CA 0.500 56.575 56.100 -0.042 0.000 0.745 134 R CB -2.743 27.461 30.300 -0.160 0.000 1.185 134 R HN 0.261 nan 8.270 nan 0.000 0.454 135 I N -0.106 120.486 120.570 0.036 0.000 2.127 135 I HA -0.221 3.980 4.170 0.053 0.000 0.241 135 I C -0.585 175.545 176.117 0.022 0.000 1.075 135 I CA 1.611 62.934 61.300 0.039 0.000 1.334 135 I CB -0.934 37.055 38.000 -0.019 0.000 1.040 135 I HN 0.170 nan 8.210 nan 0.000 0.405 136 P HA -0.181 nan 4.420 nan 0.000 0.215 136 P C 1.462 178.751 177.300 -0.019 0.000 1.153 136 P CA 1.434 64.522 63.100 -0.019 0.000 0.853 136 P CB -0.000 31.681 31.700 -0.031 0.000 0.788 137 Q N -1.827 117.942 119.800 -0.050 0.000 2.050 137 Q HA -0.185 4.186 4.340 0.053 0.000 0.202 137 Q C 2.097 178.045 176.000 -0.087 0.000 0.980 137 Q CA 1.603 57.347 55.803 -0.098 0.000 0.840 137 Q CB -1.137 27.484 28.738 -0.194 0.000 0.898 137 Q HN 0.326 nan 8.270 nan 0.000 0.424 138 Y N -0.469 119.777 120.300 -0.090 0.000 2.242 138 Y HA -0.160 4.421 4.550 0.052 0.000 0.291 138 Y C 2.222 178.059 175.900 -0.105 0.000 1.137 138 Y CA 0.731 58.761 58.100 -0.116 0.000 1.181 138 Y CB -0.323 38.045 38.460 -0.153 0.000 0.989 138 Y HN -0.076 nan 8.280 nan 0.000 0.527 139 V N -0.502 119.459 119.914 0.079 0.000 2.295 139 V HA -0.327 3.825 4.120 0.053 0.000 0.246 139 V C 2.463 178.558 176.094 0.001 0.000 1.049 139 V CA 1.804 64.113 62.300 0.015 0.000 1.024 139 V CB -1.278 30.543 31.823 -0.004 0.000 0.648 139 V HN 0.443 nan 8.190 nan 0.000 0.447 140 A N -0.790 122.032 122.820 0.004 0.000 1.930 140 A HA -0.185 4.166 4.320 0.053 0.000 0.217 140 A C 2.482 180.097 177.584 0.051 0.000 1.175 140 A CA 2.090 54.128 52.037 0.001 0.000 0.627 140 A CB -0.655 18.361 19.000 0.028 0.000 0.815 140 A HN 0.491 nan 8.150 nan 0.000 0.443 141 S N -0.547 115.193 115.700 0.067 0.000 2.368 141 S HA -0.145 4.356 4.470 0.053 0.000 0.225 141 S C 1.843 176.505 174.600 0.102 0.000 1.030 141 S CA 1.491 59.749 58.200 0.098 0.000 0.999 141 S CB -0.382 62.843 63.200 0.041 0.000 0.844 141 S HN 0.481 nan 8.310 nan 0.000 0.459 142 L N 1.786 123.046 121.223 0.063 0.000 2.093 142 L HA 0.015 4.386 4.340 0.053 0.000 0.208 142 L C 1.784 178.690 176.870 0.059 0.000 1.085 142 L CA 1.764 56.648 54.840 0.073 0.000 0.755 142 L CB -0.457 41.620 42.059 0.030 0.000 0.904 142 L HN 0.111 nan 8.230 nan 0.000 0.435 143 K N -1.610 118.780 120.400 -0.016 0.000 2.288 143 K HA -0.088 4.263 4.320 0.053 0.000 0.201 143 K C 1.197 177.722 176.600 -0.125 0.000 1.048 143 K CA 1.177 57.408 56.287 -0.094 0.000 0.956 143 K CB -0.172 32.220 32.500 -0.180 0.000 0.746 143 K HN 0.507 nan 8.250 nan 0.000 0.461 144 H N -1.215 117.877 119.070 0.037 0.000 2.517 144 H HA 0.127 4.715 4.556 0.053 0.000 0.282 144 H C 0.847 176.203 175.328 0.047 0.000 1.023 144 H CA 0.146 56.214 56.048 0.034 0.000 1.169 144 H CB 0.846 30.622 29.762 0.023 0.000 1.454 144 H HN 0.392 nan 8.280 nan 0.000 0.556 145 G N 0.276 109.171 108.800 0.158 0.000 2.175 145 G HA2 -0.281 3.710 3.960 0.053 0.000 0.244 145 G HA3 -0.281 3.710 3.960 0.053 0.000 0.244 145 G C 0.378 175.375 174.900 0.163 0.000 0.982 145 G CA 0.030 45.215 45.100 0.142 0.000 0.641 145 G HN 0.567 nan 8.290 nan 0.000 0.527 146 A N 0.748 123.667 122.820 0.164 0.000 2.269 146 A HA 0.533 4.885 4.320 0.053 0.000 0.302 146 A C 0.172 177.882 177.584 0.210 0.000 1.266 146 A CA -0.345 51.790 52.037 0.163 0.000 0.894 146 A CB 0.233 19.299 19.000 0.110 0.000 1.147 146 A HN 0.928 nan 8.150 nan 0.000 0.537 147 W N 3.907 125.243 121.300 0.061 0.000 2.311 147 W HA 0.288 4.981 4.660 0.054 0.000 0.310 147 W C 0.214 176.790 176.519 0.095 0.000 1.274 147 W CA -0.015 57.369 57.345 0.064 0.000 1.215 147 W CB 0.370 29.853 29.460 0.040 0.000 1.227 147 W HN 0.964 nan 8.180 nan 0.000 0.523 148 Q N 3.522 123.010 119.800 -0.520 0.000 2.452 148 Q HA -0.239 4.133 4.340 0.053 0.000 0.318 148 Q C -1.087 174.986 176.000 0.121 0.000 1.386 148 Q CA 0.905 56.534 55.803 -0.291 0.000 0.872 148 Q CB -0.606 27.844 28.738 -0.480 0.000 1.151 148 Q HN 0.494 nan 8.270 nan 0.000 0.417 149 Q N -0.189 119.674 119.800 0.105 0.000 2.292 149 Q HA 0.328 4.700 4.340 0.053 0.000 0.270 149 Q C 0.146 175.970 176.000 -0.294 0.000 1.024 149 Q CA 0.304 56.079 55.803 -0.048 0.000 0.768 149 Q CB 2.048 30.784 28.738 -0.002 0.000 1.250 149 Q HN 0.360 nan 8.270 nan 0.000 0.447 150 S N -0.180 115.196 115.700 -0.540 0.000 2.629 150 S HA 0.408 4.910 4.470 0.053 0.000 0.236 150 S C 0.986 175.384 174.600 -0.337 0.000 1.010 150 S CA 0.237 58.028 58.200 -0.682 0.000 0.981 150 S CB 0.424 62.899 63.200 -1.209 0.000 0.919 150 S HN 0.968 nan 8.310 nan 0.000 0.514 151 G N 2.699 111.376 108.800 -0.206 0.000 2.547 151 G HA2 -0.282 3.710 3.960 0.053 0.000 0.271 151 G HA3 -0.282 3.710 3.960 0.053 0.000 0.271 151 G C 0.200 175.044 174.900 -0.094 0.000 1.209 151 G CA -0.216 44.816 45.100 -0.114 0.000 0.959 151 G HN 1.301 nan 8.290 nan 0.000 0.563 152 L N -1.048 120.149 121.223 -0.042 0.000 4.001 152 L HA -0.210 4.161 4.340 0.053 0.000 0.413 152 L C 1.644 178.558 176.870 0.072 0.000 1.185 152 L CA 1.890 56.749 54.840 0.032 0.000 0.963 152 L CB -1.498 40.555 42.059 -0.011 0.000 1.976 152 L HN 0.927 nan 8.230 nan 0.000 0.939 153 K N -1.108 119.311 120.400 0.031 0.000 2.440 153 K HA 0.326 4.678 4.320 0.053 0.000 0.206 153 K C 0.788 177.404 176.600 0.027 0.000 1.025 153 K CA 0.219 56.526 56.287 0.033 0.000 1.135 153 K CB 0.871 33.379 32.500 0.013 0.000 0.856 153 K HN 0.196 nan 8.250 nan 0.000 0.502 154 S N 1.369 117.087 115.700 0.029 0.000 2.568 154 S HA -0.040 4.462 4.470 0.053 0.000 0.282 154 S C 1.325 175.928 174.600 0.006 0.000 1.338 154 S CA 0.165 58.374 58.200 0.014 0.000 1.045 154 S CB 0.866 64.073 63.200 0.013 0.000 0.873 154 S HN 0.446 nan 8.310 nan 0.000 0.516 155 T N 0.788 115.340 114.554 -0.003 0.000 2.915 155 T HA -0.110 4.272 4.350 0.053 0.000 0.269 155 T C 1.850 176.536 174.700 -0.024 0.000 1.071 155 T CA 1.512 63.606 62.100 -0.010 0.000 1.132 155 T CB -1.264 67.599 68.868 -0.010 0.000 0.878 155 T HN 0.847 nan 8.240 nan 0.000 0.479 156 T N -0.778 113.759 114.554 -0.028 0.000 3.035 156 T HA 0.258 4.640 4.350 0.053 0.000 0.268 156 T C 0.781 175.433 174.700 -0.079 0.000 1.109 156 T CA 0.088 62.161 62.100 -0.046 0.000 1.119 156 T CB -0.534 68.310 68.868 -0.039 0.000 0.900 156 T HN 0.338 nan 8.240 nan 0.000 0.503 157 M N 1.727 121.282 119.600 -0.075 0.000 2.342 157 M HA 0.436 4.948 4.480 0.053 0.000 0.332 157 M C -2.372 173.837 176.300 -0.150 0.000 1.166 157 M CA -2.472 52.738 55.300 -0.150 0.000 1.086 157 M CB 1.010 33.588 32.600 -0.036 0.000 1.541 157 M HN -0.129 nan 8.290 nan 0.000 0.462 158 P HA 0.073 nan 4.420 nan 0.000 0.268 158 P C -2.508 174.796 177.300 0.007 0.000 1.208 158 P CA -0.643 62.369 63.100 -0.147 0.000 0.777 158 P CB -0.492 31.070 31.700 -0.231 0.000 0.875 159 P HA -0.048 nan 4.420 nan 0.000 0.264 159 P C -0.214 177.143 177.300 0.094 0.000 1.193 159 P CA 0.456 63.587 63.100 0.051 0.000 0.763 159 P CB 0.044 31.763 31.700 0.032 0.000 0.810 160 N N 0.534 119.291 118.700 0.095 0.000 2.741 160 N HA -0.226 4.546 4.740 0.053 0.000 0.250 160 N C 0.261 175.856 175.510 0.143 0.000 1.115 160 N CA 0.448 53.556 53.050 0.095 0.000 0.724 160 N CB -2.118 36.413 38.487 0.073 0.000 1.090 160 N HN 0.412 nan 8.380 nan 0.000 0.558 161 F N 0.415 120.358 119.950 -0.011 0.000 2.365 161 F HA 0.149 4.708 4.527 0.054 0.000 0.300 161 F C 2.134 177.914 175.800 -0.033 0.000 1.090 161 F CA 1.465 59.455 58.000 -0.018 0.000 1.408 161 F CB -0.288 38.700 39.000 -0.020 0.000 1.060 161 F HN 0.155 nan 8.300 nan 0.000 0.534 162 G N 0.531 109.299 108.800 -0.053 0.000 2.598 162 G HA2 -0.011 3.980 3.960 0.053 0.000 0.215 162 G HA3 -0.011 3.980 3.960 0.053 0.000 0.215 162 G C 0.848 175.650 174.900 -0.164 0.000 1.131 162 G CA 0.513 45.505 45.100 -0.180 0.000 0.785 162 G HN 0.450 nan 8.290 nan 0.000 0.539 163 I N -1.310 119.226 120.570 -0.058 0.000 2.566 163 I HA 0.755 4.957 4.170 0.053 0.000 0.303 163 I C 0.781 176.896 176.117 -0.003 0.000 0.983 163 I CA -1.055 60.266 61.300 0.035 0.000 1.235 163 I CB 1.249 39.286 38.000 0.062 0.000 1.386 163 I HN -0.042 nan 8.210 nan 0.000 0.494 164 G N 4.201 113.032 108.800 0.051 0.000 2.630 164 G HA2 0.315 4.307 3.960 0.053 0.000 0.236 164 G HA3 0.315 4.307 3.960 0.053 0.000 0.236 164 G C -0.414 174.478 174.900 -0.014 0.000 1.248 164 G CA -0.726 44.376 45.100 0.003 0.000 0.844 164 G HN 0.797 nan 8.290 nan 0.000 0.588 165 R N 0.055 120.537 120.500 -0.030 0.000 2.621 165 R HA 0.456 4.828 4.340 0.053 0.000 0.292 165 R C -0.829 175.469 176.300 -0.004 0.000 0.969 165 R CA -0.895 55.200 56.100 -0.009 0.000 0.887 165 R CB 2.371 32.665 30.300 -0.010 0.000 1.180 165 R HN 0.400 nan 8.270 nan 0.000 0.450 166 V N 4.545 124.474 119.914 0.024 0.000 2.732 166 V HA 0.127 4.279 4.120 0.053 0.000 0.297 166 V C 0.974 177.103 176.094 0.059 0.000 1.060 166 V CA -0.001 62.329 62.300 0.050 0.000 1.038 166 V CB 0.856 32.717 31.823 0.063 0.000 1.003 166 V HN 0.751 nan 8.190 nan 0.000 0.481 167 L N 3.933 125.213 121.223 0.096 0.000 2.168 167 L HA 0.175 4.546 4.340 0.053 0.000 0.203 167 L C 1.590 178.564 176.870 0.173 0.000 1.078 167 L CA 0.350 55.261 54.840 0.119 0.000 0.780 167 L CB -0.328 41.812 42.059 0.135 0.000 0.939 167 L HN 0.631 nan 8.230 nan 0.000 0.451 168 K N 1.119 121.640 120.400 0.203 0.000 2.477 168 K HA -0.034 4.317 4.320 0.053 0.000 0.275 168 K C 0.982 177.655 176.600 0.122 0.000 1.054 168 K CA 0.947 57.337 56.287 0.171 0.000 1.135 168 K CB 0.038 32.620 32.500 0.135 0.000 0.854 168 K HN 0.357 nan 8.250 nan 0.000 0.484 169 G N 2.468 111.339 108.800 0.118 0.000 2.179 169 G HA2 -0.235 3.757 3.960 0.053 0.000 0.260 169 G HA3 -0.235 3.757 3.960 0.053 0.000 0.260 169 G C -0.070 174.882 174.900 0.086 0.000 0.977 169 G CA 0.075 45.229 45.100 0.090 0.000 0.641 169 G HN 0.616 nan 8.290 nan 0.000 0.533 170 Q N 0.218 120.078 119.800 0.099 0.000 2.199 170 Q HA 0.538 4.910 4.340 0.053 0.000 0.232 170 Q C -0.178 175.879 176.000 0.096 0.000 0.969 170 Q CA -0.009 55.846 55.803 0.086 0.000 0.925 170 Q CB 0.994 29.779 28.738 0.078 0.000 1.198 170 Q HN 0.206 nan 8.270 nan 0.000 0.494 171 T N 1.981 116.582 114.554 0.079 0.000 2.744 171 T HA 0.326 4.708 4.350 0.053 0.000 0.291 171 T C -0.404 174.344 174.700 0.080 0.000 0.957 171 T CA -0.475 61.673 62.100 0.079 0.000 1.002 171 T CB 0.194 69.096 68.868 0.057 0.000 0.919 171 T HN 0.220 nan 8.240 nan 0.000 0.468 172 L N 4.433 125.721 121.223 0.108 0.000 2.255 172 L HA 0.656 5.028 4.340 0.053 0.000 0.289 172 L C 0.462 177.379 176.870 0.080 0.000 1.046 172 L CA -0.135 54.774 54.840 0.114 0.000 0.816 172 L CB 0.409 42.588 42.059 0.199 0.000 1.197 172 L HN 0.678 nan 8.230 nan 0.000 0.427 173 G N 6.461 115.283 108.800 0.038 0.000 2.339 173 G HA2 0.498 4.490 3.960 0.053 0.000 0.287 173 G HA3 0.498 4.490 3.960 0.053 0.000 0.287 173 G C -0.544 174.385 174.900 0.048 0.000 1.163 173 G CA -0.457 44.645 45.100 0.004 0.000 0.872 173 G HN 0.486 nan 8.290 nan 0.000 0.464 174 I N 3.165 123.785 120.570 0.082 0.000 2.359 174 I HA 0.218 4.419 4.170 0.053 0.000 0.284 174 I C -0.553 175.717 176.117 0.255 0.000 1.018 174 I CA -1.002 60.401 61.300 0.172 0.000 1.173 174 I CB 1.137 39.219 38.000 0.136 0.000 1.326 174 I HN 0.484 nan 8.210 nan 0.000 0.462 175 F N 6.060 126.071 119.950 0.101 0.000 2.377 175 F HA 0.569 5.127 4.527 0.051 0.000 0.360 175 F C 0.723 176.623 175.800 0.167 0.000 1.147 175 F CA -0.171 57.920 58.000 0.152 0.000 1.170 175 F CB 0.501 39.567 39.000 0.110 0.000 1.339 175 F HN 0.675 nan 8.300 nan 0.000 0.552 176 G N 4.640 113.756 108.800 0.526 0.000 3.367 176 G HA2 -0.241 3.751 3.960 0.053 0.000 0.686 176 G HA3 -0.241 3.751 3.960 0.053 0.000 0.686 176 G C -1.840 173.223 174.900 0.273 0.000 1.146 176 G CA -0.898 44.388 45.100 0.311 0.000 0.913 176 G HN 0.659 nan 8.290 nan 0.000 0.554 177 Y N 3.028 123.355 120.300 0.046 0.000 2.557 177 Y HA 0.541 5.124 4.550 0.056 0.000 0.352 177 Y C 1.132 177.015 175.900 -0.028 0.000 0.918 177 Y CA 0.244 58.332 58.100 -0.020 0.000 1.232 177 Y CB 0.139 38.575 38.460 -0.041 0.000 1.235 177 Y HN 0.898 nan 8.280 nan 0.000 0.596 178 G N 0.888 109.632 108.800 -0.093 0.000 2.494 178 G HA2 0.084 4.076 3.960 0.053 0.000 0.270 178 G HA3 0.084 4.076 3.960 0.053 0.000 0.270 178 G C 0.688 175.438 174.900 -0.250 0.000 1.423 178 G CA -0.480 44.547 45.100 -0.122 0.000 1.055 178 G HN 0.396 nan 8.290 nan 0.000 0.536 179 K N -1.027 119.269 120.400 -0.174 0.000 2.057 179 K HA -0.042 4.310 4.320 0.053 0.000 0.207 179 K C 2.433 178.891 176.600 -0.237 0.000 1.049 179 K CA 1.109 57.280 56.287 -0.194 0.000 0.931 179 K CB -0.222 32.213 32.500 -0.109 0.000 0.714 179 K HN 0.403 nan 8.250 nan 0.000 0.440 180 I N 0.448 120.901 120.570 -0.195 0.000 2.202 180 I HA -0.173 4.029 4.170 0.053 0.000 0.242 180 I C 2.548 178.364 176.117 -0.502 0.000 1.091 180 I CA 1.354 62.501 61.300 -0.256 0.000 1.368 180 I CB -0.777 37.155 38.000 -0.113 0.000 1.058 180 I HN 0.270 nan 8.210 nan 0.000 0.410 181 G N 0.170 108.675 108.800 -0.493 0.000 2.442 181 G HA2 -0.325 3.667 3.960 0.053 0.000 0.219 181 G HA3 -0.325 3.667 3.960 0.053 0.000 0.219 181 G C 1.590 176.164 174.900 -0.543 0.000 1.141 181 G CA 0.876 45.673 45.100 -0.506 0.000 0.763 181 G HN 0.450 nan 8.290 nan 0.000 0.554 182 Q N -0.272 119.089 119.800 -0.731 0.000 2.079 182 Q HA 0.025 4.396 4.340 0.053 0.000 0.200 182 Q C 2.530 178.236 176.000 -0.490 0.000 0.974 182 Q CA 0.831 56.147 55.803 -0.813 0.000 0.840 182 Q CB -0.214 28.053 28.738 -0.785 0.000 0.898 182 Q HN 0.500 nan 8.270 nan 0.000 0.430 183 L N -0.111 120.815 121.223 -0.495 0.000 2.017 183 L HA -0.168 4.204 4.340 0.053 0.000 0.208 183 L C 2.419 178.697 176.870 -0.986 0.000 1.073 183 L CA 0.864 55.319 54.840 -0.641 0.000 0.745 183 L CB -0.384 41.365 42.059 -0.516 0.000 0.894 183 L HN 0.158 nan 8.230 nan 0.000 0.432 184 V N 0.007 119.515 119.914 -0.676 0.000 2.427 184 V HA -0.242 3.910 4.120 0.053 0.000 0.248 184 V C 2.753 178.664 176.094 -0.304 0.000 1.051 184 V CA 1.574 63.620 62.300 -0.423 0.000 1.048 184 V CB -0.852 30.887 31.823 -0.141 0.000 0.666 184 V HN 0.463 nan 8.190 nan 0.000 0.456 185 A N 0.788 123.416 122.820 -0.319 0.000 1.908 185 A HA -0.149 4.203 4.320 0.053 0.000 0.218 185 A C 2.432 179.926 177.584 -0.150 0.000 1.181 185 A CA 2.094 53.925 52.037 -0.344 0.000 0.627 185 A CB -1.242 17.322 19.000 -0.726 0.000 0.818 185 A HN 0.527 nan 8.150 nan 0.000 0.445 186 G N -1.524 107.181 108.800 -0.158 0.000 2.418 186 G HA2 -0.228 3.763 3.960 0.053 0.000 0.217 186 G HA3 -0.228 3.763 3.960 0.053 0.000 0.217 186 G C 1.508 176.374 174.900 -0.058 0.000 1.158 186 G CA 1.107 46.200 45.100 -0.013 0.000 0.771 186 G HN 0.670 nan 8.290 nan 0.000 0.545 187 Y N 0.847 120.963 120.300 -0.305 0.000 2.165 187 Y HA -0.118 4.431 4.550 -0.001 0.000 0.286 187 Y C 3.175 178.788 175.900 -0.478 0.000 1.155 187 Y CA 0.198 57.927 58.100 -0.618 0.000 1.164 187 Y CB -0.381 37.215 38.460 -1.439 0.000 0.978 187 Y HN 0.263 nan 8.280 nan 0.000 0.513 188 G N 0.247 108.912 108.800 -0.225 0.000 2.446 188 G HA2 -0.298 3.694 3.960 0.053 0.000 0.217 188 G HA3 -0.298 3.694 3.960 0.053 0.000 0.217 188 G C 1.661 176.723 174.900 0.271 0.000 1.168 188 G CA 0.919 46.141 45.100 0.203 0.000 0.771 188 G HN 0.242 nan 8.290 nan 0.000 0.551 189 R N 0.569 121.213 120.500 0.239 0.000 2.091 189 R HA -0.058 4.313 4.340 0.053 0.000 0.238 189 R C 2.866 179.257 176.300 0.150 0.000 1.136 189 R CA 1.520 57.750 56.100 0.217 0.000 0.959 189 R CB -0.435 30.002 30.300 0.228 0.000 0.856 189 R HN 0.325 nan 8.270 nan 0.000 0.437 190 A N -0.424 122.476 122.820 0.134 0.000 2.067 190 A HA -0.090 4.261 4.320 0.053 0.000 0.219 190 A C 1.655 179.237 177.584 -0.004 0.000 1.158 190 A CA 0.818 52.886 52.037 0.051 0.000 0.661 190 A CB -0.408 18.610 19.000 0.029 0.000 0.801 190 A HN 0.352 nan 8.150 nan 0.000 0.452 191 F N -0.423 119.580 119.950 0.088 0.000 2.811 191 F HA 0.289 4.832 4.527 0.027 0.000 0.301 191 F C 1.784 177.662 175.800 0.129 0.000 1.151 191 F CA 0.799 58.887 58.000 0.146 0.000 1.412 191 F CB 0.147 39.322 39.000 0.292 0.000 1.113 191 F HN 0.364 nan 8.300 nan 0.000 0.579 192 G N 0.929 109.853 108.800 0.207 0.000 2.160 192 G HA2 -0.309 3.683 3.960 0.053 0.000 0.244 192 G HA3 -0.309 3.683 3.960 0.053 0.000 0.244 192 G C 0.287 175.294 174.900 0.179 0.000 1.022 192 G CA -0.176 45.015 45.100 0.151 0.000 0.741 192 G HN 0.233 nan 8.290 nan 0.000 0.508 193 M N -0.251 119.490 119.600 0.234 0.000 2.247 193 M HA 0.259 4.771 4.480 0.053 0.000 0.326 193 M C 0.689 177.095 176.300 0.176 0.000 1.134 193 M CA -0.603 54.826 55.300 0.215 0.000 1.136 193 M CB 0.586 33.351 32.600 0.275 0.000 1.454 193 M HN 0.135 nan 8.290 nan 0.000 0.467 194 N N 1.449 120.236 118.700 0.145 0.000 2.415 194 N HA 0.248 5.020 4.740 0.053 0.000 0.250 194 N C -1.599 173.999 175.510 0.147 0.000 1.127 194 N CA -0.153 52.974 53.050 0.128 0.000 0.945 194 N CB 0.383 38.926 38.487 0.093 0.000 1.196 194 N HN 0.382 nan 8.380 nan 0.000 0.499 195 V N 5.081 125.112 119.914 0.195 0.000 2.406 195 V HA 0.338 4.490 4.120 0.053 0.000 0.272 195 V C 0.277 176.478 176.094 0.177 0.000 1.043 195 V CA -0.581 61.845 62.300 0.209 0.000 0.915 195 V CB 0.639 32.648 31.823 0.311 0.000 0.988 195 V HN 0.479 nan 8.190 nan 0.000 0.466 196 L N 5.641 126.924 121.223 0.101 0.000 2.341 196 L HA 0.687 5.058 4.340 0.053 0.000 0.278 196 L C -0.592 176.302 176.870 0.040 0.000 1.005 196 L CA -0.732 54.152 54.840 0.072 0.000 0.818 196 L CB 2.121 44.211 42.059 0.052 0.000 1.259 196 L HN 0.338 nan 8.230 nan 0.000 0.418 197 V N 1.321 121.251 119.914 0.026 0.000 2.581 197 V HA 0.486 4.638 4.120 0.053 0.000 0.303 197 V C -1.089 175.071 176.094 0.110 0.000 1.041 197 V CA -0.557 61.748 62.300 0.009 0.000 0.907 197 V CB 2.128 33.841 31.823 -0.183 0.000 0.994 197 V HN 0.720 nan 8.190 nan 0.000 0.442 198 W N 2.360 123.616 121.300 -0.073 0.000 3.031 198 W HA 0.802 5.493 4.660 0.051 0.000 0.337 198 W C 0.119 176.657 176.519 0.031 0.000 1.187 198 W CA 0.442 57.725 57.345 -0.104 0.000 1.166 198 W CB 2.248 31.543 29.460 -0.276 0.000 1.437 198 W HN 0.969 nan 8.180 nan 0.000 0.551 199 G N 1.761 110.146 108.800 -0.690 0.000 2.336 199 G HA2 0.243 4.235 3.960 0.053 0.000 0.286 199 G HA3 0.243 4.235 3.960 0.053 0.000 0.286 199 G C -1.292 173.209 174.900 -0.665 0.000 1.269 199 G CA -1.319 43.572 45.100 -0.347 0.000 0.873 199 G HN 0.519 nan 8.290 nan 0.000 0.494 200 R N -0.051 120.287 120.500 -0.270 0.000 2.827 200 R HA 0.257 4.629 4.340 0.053 0.000 0.269 200 R C 1.509 177.679 176.300 -0.217 0.000 1.048 200 R CA 0.333 56.306 56.100 -0.212 0.000 1.173 200 R CB 0.476 30.732 30.300 -0.073 0.000 1.070 200 R HN 0.688 nan 8.270 nan 0.000 0.498 201 E N 1.553 121.660 120.200 -0.155 0.000 2.070 201 E HA -0.277 4.105 4.350 0.053 0.000 0.197 201 E C 0.906 177.457 176.600 -0.082 0.000 1.004 201 E CA 2.159 58.489 56.400 -0.118 0.000 0.805 201 E CB -0.166 29.494 29.700 -0.068 0.000 0.744 201 E HN 0.590 nan 8.360 nan 0.000 0.451 202 N N -0.834 117.836 118.700 -0.050 0.000 2.244 202 N HA -0.064 4.707 4.740 0.053 0.000 0.183 202 N C 1.708 177.220 175.510 0.003 0.000 1.016 202 N CA 0.905 53.945 53.050 -0.018 0.000 0.866 202 N CB -0.010 38.476 38.487 -0.002 0.000 0.980 202 N HN 0.035 nan 8.380 nan 0.000 0.430 203 S N 1.002 116.701 115.700 -0.002 0.000 2.356 203 S HA -0.115 4.386 4.470 0.053 0.000 0.223 203 S C 1.645 176.219 174.600 -0.043 0.000 1.032 203 S CA 1.156 59.387 58.200 0.050 0.000 1.005 203 S CB -0.089 63.140 63.200 0.048 0.000 0.867 203 S HN 0.310 nan 8.310 nan 0.000 0.449 204 K N 1.007 121.333 120.400 -0.124 0.000 2.103 204 K HA -0.119 4.233 4.320 0.053 0.000 0.207 204 K C 2.163 178.701 176.600 -0.105 0.000 1.048 204 K CA 1.334 57.529 56.287 -0.153 0.000 0.930 204 K CB -0.136 32.261 32.500 -0.172 0.000 0.716 204 K HN 0.444 nan 8.250 nan 0.000 0.444 205 E N 0.411 120.575 120.200 -0.060 0.000 2.072 205 E HA -0.126 4.256 4.350 0.053 0.000 0.191 205 E C 2.133 178.728 176.600 -0.009 0.000 0.985 205 E CA 0.825 57.208 56.400 -0.029 0.000 0.801 205 E CB 0.054 29.746 29.700 -0.014 0.000 0.750 205 E HN 0.225 nan 8.360 nan 0.000 0.452 206 R N 0.487 121.004 120.500 0.028 0.000 2.092 206 R HA -0.064 4.307 4.340 0.053 0.000 0.231 206 R C 2.373 178.711 176.300 0.063 0.000 1.119 206 R CA 0.992 57.161 56.100 0.114 0.000 0.970 206 R CB -0.269 30.180 30.300 0.248 0.000 0.864 206 R HN 0.094 nan 8.270 nan 0.000 0.440 207 A N 1.515 124.183 122.820 -0.253 0.000 1.877 207 A HA -0.175 4.177 4.320 0.053 0.000 0.216 207 A C 2.112 179.627 177.584 -0.115 0.000 1.186 207 A CA 1.203 52.908 52.037 -0.552 0.000 0.620 207 A CB -0.394 18.144 19.000 -0.769 0.000 0.822 207 A HN 0.216 nan 8.150 nan 0.000 0.443 208 R N -0.548 119.904 120.500 -0.081 0.000 2.105 208 R HA -0.116 4.256 4.340 0.053 0.000 0.239 208 R C 2.379 178.669 176.300 -0.017 0.000 1.135 208 R CA 1.221 57.301 56.100 -0.033 0.000 0.967 208 R CB -0.472 29.809 30.300 -0.031 0.000 0.861 208 R HN 0.525 nan 8.270 nan 0.000 0.442 209 A N 1.136 123.957 122.820 0.002 0.000 1.969 209 A HA -0.130 4.222 4.320 0.053 0.000 0.218 209 A C 1.226 178.824 177.584 0.024 0.000 1.169 209 A CA 1.380 53.426 52.037 0.016 0.000 0.635 209 A CB -0.065 18.954 19.000 0.033 0.000 0.810 209 A HN 0.116 nan 8.150 nan 0.000 0.445 210 D N -1.228 119.212 120.400 0.068 0.000 2.340 210 D HA 0.264 4.936 4.640 0.053 0.000 0.220 210 D C 1.312 177.535 176.300 -0.128 0.000 1.039 210 D CA 1.070 55.121 54.000 0.085 0.000 0.866 210 D CB 0.102 41.124 40.800 0.369 0.000 0.913 210 D HN 0.566 nan 8.370 nan 0.000 0.523 211 G N 0.275 108.991 108.800 -0.140 0.000 2.141 211 G HA2 -0.272 3.719 3.960 0.053 0.000 0.242 211 G HA3 -0.272 3.719 3.960 0.053 0.000 0.242 211 G C 0.076 174.762 174.900 -0.356 0.000 0.982 211 G CA -0.441 44.511 45.100 -0.247 0.000 0.662 211 G HN 0.275 nan 8.290 nan 0.000 0.527 212 F N 1.366 121.273 119.950 -0.070 0.000 2.385 212 F HA 0.677 5.231 4.527 0.044 0.000 0.336 212 F C 0.993 176.742 175.800 -0.085 0.000 1.100 212 F CA -0.216 57.734 58.000 -0.083 0.000 1.116 212 F CB 1.483 40.394 39.000 -0.147 0.000 1.166 212 F HN 0.287 nan 8.300 nan 0.000 0.511 213 A N 2.626 125.534 122.820 0.148 0.000 2.462 213 A HA 0.504 4.856 4.320 0.053 0.000 0.243 213 A C -0.538 177.087 177.584 0.069 0.000 1.076 213 A CA -0.397 51.689 52.037 0.082 0.000 0.773 213 A CB 0.213 19.260 19.000 0.078 0.000 1.010 213 A HN 0.549 nan 8.150 nan 0.000 0.493 214 V N 2.191 122.133 119.914 0.046 0.000 2.435 214 V HA 0.531 4.683 4.120 0.053 0.000 0.290 214 V C 0.892 177.047 176.094 0.102 0.000 1.030 214 V CA -0.266 62.067 62.300 0.054 0.000 0.881 214 V CB 1.201 33.034 31.823 0.016 0.000 0.983 214 V HN 1.211 nan 8.190 nan 0.000 0.445 215 A N 3.471 126.383 122.820 0.154 0.000 2.483 215 A HA 0.206 4.557 4.320 0.053 0.000 0.238 215 A C 1.213 178.891 177.584 0.158 0.000 1.070 215 A CA -0.002 52.110 52.037 0.125 0.000 0.770 215 A CB 0.048 19.086 19.000 0.063 0.000 1.008 215 A HN 0.956 nan 8.150 nan 0.000 0.497 216 E N 0.223 120.463 120.200 0.067 0.000 2.118 216 E HA -0.123 4.258 4.350 0.053 0.000 0.195 216 E C 0.598 177.244 176.600 0.077 0.000 0.992 216 E CA 1.648 58.085 56.400 0.063 0.000 0.804 216 E CB -0.099 29.612 29.700 0.019 0.000 0.741 216 E HN 0.823 nan 8.360 nan 0.000 0.458 217 S N -1.773 113.891 115.700 -0.059 0.000 2.615 217 S HA 0.263 4.765 4.470 0.053 0.000 0.269 217 S C 0.219 174.300 174.600 -0.865 0.000 1.161 217 S CA -0.917 57.135 58.200 -0.247 0.000 0.817 217 S CB 2.101 65.204 63.200 -0.161 0.000 1.131 217 S HN -0.005 nan 8.310 nan 0.000 0.467 218 K N 0.407 119.887 120.400 -1.534 0.000 2.044 218 K HA -0.229 4.122 4.320 0.053 0.000 0.210 218 K C 1.464 177.747 176.600 -0.528 0.000 1.049 218 K CA 2.280 57.633 56.287 -1.556 0.000 0.927 218 K CB -0.551 31.045 32.500 -1.508 0.000 0.713 218 K HN 0.650 nan 8.250 nan 0.000 0.443 219 D N -0.004 120.186 120.400 -0.349 0.000 2.123 219 D HA -0.148 4.524 4.640 0.053 0.000 0.196 219 D C 1.657 177.906 176.300 -0.085 0.000 0.992 219 D CA 1.503 55.416 54.000 -0.145 0.000 0.833 219 D CB -0.146 40.573 40.800 -0.135 0.000 0.954 219 D HN 0.363 nan 8.370 nan 0.000 0.455 220 A N -0.067 122.665 122.820 -0.147 0.000 1.972 220 A HA -0.104 4.248 4.320 0.053 0.000 0.219 220 A C 2.240 179.767 177.584 -0.094 0.000 1.169 220 A CA 1.157 53.137 52.037 -0.096 0.000 0.635 220 A CB -0.754 18.194 19.000 -0.087 0.000 0.810 220 A HN 0.363 nan 8.150 nan 0.000 0.446 221 L N -1.658 119.456 121.223 -0.182 0.000 2.046 221 L HA -0.069 4.303 4.340 0.053 0.000 0.208 221 L C 2.191 178.928 176.870 -0.221 0.000 1.077 221 L CA 1.906 56.609 54.840 -0.228 0.000 0.747 221 L CB -0.485 41.336 42.059 -0.398 0.000 0.896 221 L HN 0.385 nan 8.230 nan 0.000 0.432 222 F N -0.187 119.689 119.950 -0.123 0.000 2.206 222 F HA -0.111 4.449 4.527 0.056 0.000 0.298 222 F C 2.413 178.188 175.800 -0.042 0.000 1.090 222 F CA 1.289 59.255 58.000 -0.058 0.000 1.323 222 F CB -0.295 38.657 39.000 -0.080 0.000 1.028 222 F HN 0.127 nan 8.300 nan 0.000 0.492 223 E N -0.258 120.003 120.200 0.102 0.000 2.072 223 E HA -0.217 4.165 4.350 0.053 0.000 0.191 223 E C 2.052 178.668 176.600 0.027 0.000 0.985 223 E CA 1.250 57.678 56.400 0.047 0.000 0.801 223 E CB -0.166 29.543 29.700 0.015 0.000 0.750 223 E HN 0.515 nan 8.360 nan 0.000 0.452 224 Q N 0.069 119.875 119.800 0.009 0.000 2.302 224 Q HA 0.094 4.466 4.340 0.053 0.000 0.202 224 Q C 0.248 176.256 176.000 0.014 0.000 0.936 224 Q CA 0.051 55.859 55.803 0.009 0.000 0.886 224 Q CB 0.628 29.367 28.738 0.001 0.000 0.986 224 Q HN -0.004 nan 8.270 nan 0.000 0.487 225 S N 1.668 117.369 115.700 0.001 0.000 2.531 225 S HA 0.013 4.515 4.470 0.053 0.000 0.279 225 S C 0.265 174.884 174.600 0.031 0.000 1.305 225 S CA -0.307 57.897 58.200 0.007 0.000 1.058 225 S CB 0.752 63.934 63.200 -0.030 0.000 0.899 225 S HN 0.194 nan 8.310 nan 0.000 0.493 226 D N 1.220 121.643 120.400 0.039 0.000 2.213 226 D HA 0.041 4.713 4.640 0.053 0.000 0.205 226 D C 0.089 176.412 176.300 0.038 0.000 0.961 226 D CA 0.960 54.988 54.000 0.047 0.000 0.853 226 D CB 0.354 41.184 40.800 0.049 0.000 0.967 226 D HN 0.234 nan 8.370 nan 0.000 0.496 227 V N 1.652 121.579 119.914 0.022 0.000 2.577 227 V HA 0.350 4.502 4.120 0.053 0.000 0.303 227 V C -0.591 175.502 176.094 -0.002 0.000 1.042 227 V CA -0.762 61.534 62.300 -0.007 0.000 0.872 227 V CB 2.867 34.655 31.823 -0.059 0.000 0.998 227 V HN -0.035 nan 8.190 nan 0.000 0.423 228 L N 3.883 125.099 121.223 -0.013 0.000 2.349 228 L HA 0.767 5.139 4.340 0.053 0.000 0.278 228 L C -0.282 176.510 176.870 -0.130 0.000 0.996 228 L CA 0.115 54.931 54.840 -0.040 0.000 0.825 228 L CB 1.899 43.937 42.059 -0.036 0.000 1.243 228 L HN 0.697 nan 8.230 nan 0.000 0.412 229 S N 3.553 119.200 115.700 -0.089 0.000 2.502 229 S HA 0.649 5.151 4.470 0.053 0.000 0.304 229 S C -0.851 173.607 174.600 -0.236 0.000 1.097 229 S CA -0.543 57.538 58.200 -0.198 0.000 1.045 229 S CB 1.587 64.792 63.200 0.007 0.000 1.019 229 S HN 0.365 nan 8.310 nan 0.000 0.481 230 V N 6.629 126.244 119.914 -0.498 0.000 2.383 230 V HA 0.435 4.586 4.120 0.053 0.000 0.275 230 V C -0.352 175.316 176.094 -0.709 0.000 1.036 230 V CA -0.476 61.580 62.300 -0.408 0.000 0.889 230 V CB 0.885 32.539 31.823 -0.282 0.000 0.985 230 V HN 0.860 nan 8.190 nan 0.000 0.459 231 H N 6.139 125.188 119.070 -0.036 0.000 2.348 231 H HA 0.499 5.090 4.556 0.058 0.000 0.232 231 H C -0.789 174.514 175.328 -0.042 0.000 1.419 231 H CA -0.159 55.868 56.048 -0.034 0.000 1.416 231 H CB 0.964 30.716 29.762 -0.015 0.000 1.510 231 H HN 0.446 nan 8.280 nan 0.000 0.507 232 L N 1.270 122.474 121.223 -0.032 0.000 2.370 232 L HA 0.492 4.864 4.340 0.053 0.000 0.266 232 L C 0.392 177.248 176.870 -0.023 0.000 1.002 232 L CA -1.078 53.734 54.840 -0.047 0.000 0.818 232 L CB 2.252 44.216 42.059 -0.159 0.000 1.325 232 L HN 0.137 nan 8.230 nan 0.000 0.418 233 R N 1.458 121.957 120.500 -0.002 0.000 2.490 233 R HA 0.365 4.737 4.340 0.053 0.000 0.278 233 R C -0.648 175.652 176.300 0.001 0.000 1.069 233 R CA -0.891 55.215 56.100 0.010 0.000 1.080 233 R CB 1.221 31.533 30.300 0.020 0.000 1.030 233 R HN 0.294 nan 8.270 nan 0.000 0.491 234 L N 3.879 125.109 121.223 0.012 0.000 2.281 234 L HA 0.190 4.561 4.340 0.053 0.000 0.285 234 L C -0.482 176.401 176.870 0.023 0.000 1.074 234 L CA 0.188 55.035 54.840 0.013 0.000 0.817 234 L CB 0.149 42.220 42.059 0.021 0.000 1.168 234 L HN 0.797 nan 8.230 nan 0.000 0.434 235 N N 1.083 119.795 118.700 0.020 0.000 3.277 235 N HA 0.303 5.074 4.740 0.053 0.000 0.278 235 N C -0.074 175.451 175.510 0.025 0.000 1.544 235 N CA -0.645 52.420 53.050 0.024 0.000 0.869 235 N CB 0.249 38.749 38.487 0.023 0.000 1.584 235 N HN 0.293 nan 8.380 nan 0.000 0.564 236 D N -0.347 120.068 120.400 0.026 0.000 2.218 236 D HA -0.096 4.575 4.640 0.053 0.000 0.204 236 D C 0.676 176.996 176.300 0.032 0.000 0.976 236 D CA 1.345 55.362 54.000 0.027 0.000 0.853 236 D CB 0.065 40.880 40.800 0.025 0.000 0.939 236 D HN 0.574 nan 8.370 nan 0.000 0.481 237 E N -0.526 119.695 120.200 0.035 0.000 2.107 237 E HA -0.077 4.305 4.350 0.053 0.000 0.191 237 E C 2.077 178.710 176.600 0.055 0.000 0.982 237 E CA 1.298 57.726 56.400 0.047 0.000 0.809 237 E CB -0.140 29.588 29.700 0.047 0.000 0.756 237 E HN 0.370 nan 8.360 nan 0.000 0.459 238 T N -2.501 112.076 114.554 0.037 0.000 3.040 238 T HA 0.155 4.537 4.350 0.053 0.000 0.250 238 T C 0.968 175.677 174.700 0.015 0.000 1.058 238 T CA -0.468 61.646 62.100 0.024 0.000 0.988 238 T CB 0.081 68.942 68.868 -0.011 0.000 0.993 238 T HN -0.117 nan 8.240 nan 0.000 0.519 239 R N 1.866 122.379 120.500 0.022 0.000 2.484 239 R HA 0.175 4.546 4.340 0.053 0.000 0.293 239 R C -0.056 176.259 176.300 0.025 0.000 1.023 239 R CA 0.774 56.886 56.100 0.020 0.000 1.037 239 R CB -0.369 29.945 30.300 0.023 0.000 0.951 239 R HN 0.365 nan 8.270 nan 0.000 0.418 240 S N 2.939 118.651 115.700 0.020 0.000 3.561 240 S HA -0.201 4.301 4.470 0.053 0.000 0.318 240 S C 0.885 175.505 174.600 0.033 0.000 1.181 240 S CA 0.842 59.053 58.200 0.019 0.000 0.916 240 S CB -1.465 61.743 63.200 0.013 0.000 0.966 240 S HN 0.845 nan 8.310 nan 0.000 0.550 241 I N 0.273 120.875 120.570 0.052 0.000 2.614 241 I HA 0.056 4.258 4.170 0.053 0.000 0.258 241 I C 0.459 176.666 176.117 0.150 0.000 1.189 241 I CA 1.292 62.660 61.300 0.113 0.000 1.462 241 I CB 0.167 38.244 38.000 0.128 0.000 1.092 241 I HN 0.385 nan 8.210 nan 0.000 0.442 242 I N 1.073 121.702 120.570 0.098 0.000 2.339 242 I HA 0.162 4.363 4.170 0.053 0.000 0.290 242 I C 0.386 176.464 176.117 -0.065 0.000 0.994 242 I CA -0.469 60.868 61.300 0.062 0.000 1.191 242 I CB 1.481 39.586 38.000 0.174 0.000 1.343 242 I HN 0.067 nan 8.210 nan 0.000 0.458 243 T N 1.846 116.308 114.554 -0.153 0.000 2.937 243 T HA 0.348 4.730 4.350 0.053 0.000 0.283 243 T C 1.122 175.700 174.700 -0.204 0.000 1.012 243 T CA -0.766 61.246 62.100 -0.146 0.000 0.997 243 T CB 1.839 70.631 68.868 -0.127 0.000 1.136 243 T HN 0.186 nan 8.240 nan 0.000 0.551 244 V N 1.165 120.985 119.914 -0.156 0.000 2.490 244 V HA -0.102 4.050 4.120 0.053 0.000 0.250 244 V C 3.090 179.076 176.094 -0.179 0.000 1.061 244 V CA 2.239 64.444 62.300 -0.159 0.000 1.064 244 V CB -1.670 30.088 31.823 -0.109 0.000 0.670 244 V HN 1.051 nan 8.190 nan 0.000 0.461 245 A N -0.042 122.673 122.820 -0.175 0.000 1.902 245 A HA -0.240 4.112 4.320 0.053 0.000 0.217 245 A C 2.039 179.467 177.584 -0.260 0.000 1.181 245 A CA 1.949 53.880 52.037 -0.177 0.000 0.623 245 A CB -0.561 18.352 19.000 -0.145 0.000 0.818 245 A HN 0.538 nan 8.150 nan 0.000 0.443 246 D N 0.216 120.377 120.400 -0.400 0.000 2.084 246 D HA -0.136 4.536 4.640 0.053 0.000 0.194 246 D C 2.001 177.893 176.300 -0.680 0.000 0.990 246 D CA 1.304 54.846 54.000 -0.763 0.000 0.826 246 D CB -0.435 39.647 40.800 -1.197 0.000 0.971 246 D HN 0.449 nan 8.370 nan 0.000 0.453 247 L N 0.827 121.766 121.223 -0.474 0.000 2.083 247 L HA -0.143 4.229 4.340 0.053 0.000 0.209 247 L C 2.503 179.294 176.870 -0.132 0.000 1.083 247 L CA 1.582 56.274 54.840 -0.247 0.000 0.752 247 L CB -0.796 41.085 42.059 -0.297 0.000 0.899 247 L HN 0.139 nan 8.230 nan 0.000 0.433 248 T N -3.560 110.907 114.554 -0.146 0.000 3.160 248 T HA -0.065 4.316 4.350 0.053 0.000 0.257 248 T C 1.787 176.445 174.700 -0.071 0.000 1.147 248 T CA 0.309 62.352 62.100 -0.095 0.000 1.064 248 T CB -0.194 68.618 68.868 -0.093 0.000 0.949 248 T HN 0.267 nan 8.240 nan 0.000 0.526 249 R N -0.136 120.318 120.500 -0.076 0.000 2.240 249 R HA 0.297 4.668 4.340 0.053 0.000 0.203 249 R C 0.788 177.103 176.300 0.026 0.000 1.011 249 R CA 0.157 56.238 56.100 -0.033 0.000 1.007 249 R CB -0.214 30.059 30.300 -0.046 0.000 0.911 249 R HN 0.450 nan 8.270 nan 0.000 0.468 250 M N 1.410 121.045 119.600 0.059 0.000 2.250 250 M HA 0.036 4.548 4.480 0.053 0.000 0.325 250 M C 0.250 176.571 176.300 0.036 0.000 1.084 250 M CA 0.606 55.960 55.300 0.090 0.000 1.161 250 M CB 0.501 33.181 32.600 0.135 0.000 1.481 250 M HN -0.116 nan 8.290 nan 0.000 0.449 251 K N 2.128 122.550 120.400 0.037 0.000 2.440 251 K HA 0.018 4.370 4.320 0.053 0.000 0.270 251 K C -1.806 174.782 176.600 -0.020 0.000 0.980 251 K CA -1.049 55.243 56.287 0.009 0.000 0.953 251 K CB -0.188 32.324 32.500 0.021 0.000 0.925 251 K HN 0.323 nan 8.250 nan 0.000 0.497 252 P HA -0.136 nan 4.420 nan 0.000 0.225 252 P C 0.682 177.840 177.300 -0.236 0.000 1.148 252 P CA 1.160 64.171 63.100 -0.148 0.000 0.779 252 P CB 0.141 31.747 31.700 -0.158 0.000 0.780 253 T N -4.828 109.667 114.554 -0.098 0.000 3.069 253 T HA 0.475 4.857 4.350 0.053 0.000 0.252 253 T C 0.815 175.633 174.700 0.196 0.000 1.053 253 T CA -0.369 61.758 62.100 0.045 0.000 0.964 253 T CB -0.310 68.628 68.868 0.116 0.000 1.005 253 T HN -0.022 nan 8.240 nan 0.000 0.532 254 A N 1.633 124.519 122.820 0.110 0.000 2.371 254 A HA 0.668 5.020 4.320 0.053 0.000 0.257 254 A C -0.253 177.426 177.584 0.157 0.000 1.089 254 A CA -0.683 51.426 52.037 0.121 0.000 0.794 254 A CB 0.182 19.240 19.000 0.096 0.000 1.029 254 A HN 0.537 nan 8.150 nan 0.000 0.488 255 L N 2.359 123.656 121.223 0.122 0.000 2.287 255 L HA 0.663 5.034 4.340 0.053 0.000 0.287 255 L C -0.974 175.975 176.870 0.131 0.000 1.022 255 L CA -0.370 54.533 54.840 0.105 0.000 0.814 255 L CB 0.884 42.952 42.059 0.015 0.000 1.217 255 L HN 0.568 nan 8.230 nan 0.000 0.420 256 F N 6.136 126.093 119.950 0.011 0.000 2.405 256 F HA 0.657 5.219 4.527 0.058 0.000 0.355 256 F C -0.842 174.938 175.800 -0.034 0.000 1.121 256 F CA -0.507 57.497 58.000 0.006 0.000 1.112 256 F CB 1.160 40.186 39.000 0.044 0.000 1.126 256 F HN 0.244 nan 8.300 nan 0.000 0.481 257 V N 5.779 125.261 119.914 -0.720 0.000 2.459 257 V HA 0.389 4.541 4.120 0.053 0.000 0.295 257 V C -0.816 174.773 176.094 -0.842 0.000 1.029 257 V CA -0.818 61.126 62.300 -0.594 0.000 0.874 257 V CB 1.606 33.230 31.823 -0.330 0.000 0.985 257 V HN 0.729 nan 8.190 nan 0.000 0.438 258 N N 2.433 120.780 118.700 -0.588 0.000 2.577 258 N HA 0.262 5.034 4.740 0.053 0.000 0.275 258 N C 0.274 175.600 175.510 -0.307 0.000 1.091 258 N CA -0.093 52.678 53.050 -0.464 0.000 0.843 258 N CB 1.861 40.155 38.487 -0.321 0.000 1.295 258 N HN 0.742 nan 8.380 nan 0.000 0.530 259 T N -1.141 113.255 114.554 -0.264 0.000 3.176 259 T HA 0.284 4.666 4.350 0.053 0.000 0.263 259 T C 0.794 175.418 174.700 -0.128 0.000 1.021 259 T CA -0.082 61.917 62.100 -0.167 0.000 0.905 259 T CB 0.125 68.958 68.868 -0.059 0.000 1.057 259 T HN 0.139 nan 8.240 nan 0.000 0.558 260 S N 1.221 116.824 115.700 -0.162 0.000 2.500 260 S HA 0.447 4.948 4.470 0.053 0.000 0.174 260 S C 0.363 174.909 174.600 -0.091 0.000 0.857 260 S CA -0.132 58.013 58.200 -0.092 0.000 0.905 260 S CB 0.192 63.326 63.200 -0.110 0.000 0.819 260 S HN 0.285 nan 8.310 nan 0.000 0.557 261 R N -0.298 120.145 120.500 -0.094 0.000 2.651 261 R HA 0.577 4.948 4.340 0.053 0.000 0.278 261 R C 0.360 176.615 176.300 -0.075 0.000 1.010 261 R CA -0.229 55.826 56.100 -0.074 0.000 0.896 261 R CB 1.181 31.468 30.300 -0.021 0.000 1.211 261 R HN 0.365 nan 8.270 nan 0.000 0.456 262 A N 1.879 124.651 122.820 -0.079 0.000 1.972 262 A HA -0.147 4.205 4.320 0.053 0.000 0.219 262 A C 1.092 178.669 177.584 -0.013 0.000 1.169 262 A CA 1.567 53.566 52.037 -0.064 0.000 0.635 262 A CB -0.075 18.886 19.000 -0.064 0.000 0.810 262 A HN 0.715 nan 8.150 nan 0.000 0.446 263 E N -0.011 120.189 120.200 0.000 0.000 2.511 263 E HA 0.106 4.487 4.350 0.053 0.000 0.196 263 E C 1.505 178.110 176.600 0.009 0.000 1.066 263 E CA 0.015 56.423 56.400 0.013 0.000 0.871 263 E CB -0.233 29.481 29.700 0.023 0.000 0.863 263 E HN 0.642 nan 8.360 nan 0.000 0.520 264 L N 0.058 121.280 121.223 -0.001 0.000 2.191 264 L HA -0.060 4.312 4.340 0.053 0.000 0.212 264 L C 0.453 177.335 176.870 0.020 0.000 1.103 264 L CA 0.461 55.297 54.840 -0.006 0.000 0.769 264 L CB -0.159 41.878 42.059 -0.037 0.000 0.908 264 L HN -0.012 nan 8.230 nan 0.000 0.438 265 V N 0.555 120.487 119.914 0.031 0.000 2.481 265 V HA 0.082 4.234 4.120 0.053 0.000 0.286 265 V C 0.297 176.389 176.094 -0.003 0.000 1.042 265 V CA -1.081 61.227 62.300 0.014 0.000 0.928 265 V CB 1.407 33.233 31.823 0.004 0.000 0.986 265 V HN 0.302 nan 8.190 nan 0.000 0.462 266 E N 3.212 123.401 120.200 -0.018 0.000 2.481 266 E HA -0.023 4.358 4.350 0.053 0.000 0.263 266 E C 0.098 176.691 176.600 -0.012 0.000 0.992 266 E CA -0.288 56.103 56.400 -0.015 0.000 0.938 266 E CB 0.768 30.452 29.700 -0.027 0.000 0.933 266 E HN 0.739 nan 8.360 nan 0.000 0.453 267 E N 2.549 122.750 120.200 0.001 0.000 2.558 267 E HA -0.197 4.185 4.350 0.053 0.000 0.255 267 E C -0.275 176.328 176.600 0.005 0.000 0.968 267 E CA 0.413 56.821 56.400 0.013 0.000 0.939 267 E CB 0.090 29.800 29.700 0.017 0.000 0.921 267 E HN 0.651 nan 8.360 nan 0.000 0.477 268 N N 2.222 120.933 118.700 0.018 0.000 2.765 268 N HA -0.244 4.528 4.740 0.053 0.000 0.248 268 N C 0.925 176.428 175.510 -0.013 0.000 1.063 268 N CA 1.038 54.095 53.050 0.012 0.000 0.862 268 N CB -1.623 36.866 38.487 0.003 0.000 1.145 268 N HN 0.679 nan 8.380 nan 0.000 0.581 269 G N 0.992 109.773 108.800 -0.031 0.000 2.418 269 G HA2 -0.259 3.733 3.960 0.053 0.000 0.217 269 G HA3 -0.259 3.733 3.960 0.053 0.000 0.217 269 G C 1.556 176.402 174.900 -0.090 0.000 1.158 269 G CA 1.398 46.457 45.100 -0.068 0.000 0.771 269 G HN 0.507 nan 8.290 nan 0.000 0.545 270 M N 0.395 119.946 119.600 -0.082 0.000 2.067 270 M HA -0.013 4.498 4.480 0.053 0.000 0.260 270 M C 2.440 178.717 176.300 -0.038 0.000 1.069 270 M CA 1.650 56.896 55.300 -0.090 0.000 1.117 270 M CB -0.380 32.190 32.600 -0.051 0.000 1.334 270 M HN -0.012 nan 8.290 nan 0.000 0.407 271 V N 0.778 120.694 119.914 0.003 0.000 2.282 271 V HA -0.307 3.845 4.120 0.053 0.000 0.249 271 V C 2.392 178.480 176.094 -0.010 0.000 1.057 271 V CA 2.496 64.807 62.300 0.017 0.000 1.032 271 V CB -1.450 30.394 31.823 0.035 0.000 0.645 271 V HN 0.666 nan 8.190 nan 0.000 0.447 272 T N 0.341 114.880 114.554 -0.026 0.000 2.652 272 T HA -0.212 4.170 4.350 0.053 0.000 0.267 272 T C 2.036 176.707 174.700 -0.049 0.000 1.039 272 T CA 1.821 63.899 62.100 -0.037 0.000 1.153 272 T CB -0.496 68.346 68.868 -0.044 0.000 0.863 272 T HN 0.595 nan 8.240 nan 0.000 0.428 273 A N 0.994 123.773 122.820 -0.069 0.000 1.898 273 A HA 0.055 4.407 4.320 0.053 0.000 0.216 273 A C 2.337 179.888 177.584 -0.056 0.000 1.181 273 A CA 1.103 53.092 52.037 -0.080 0.000 0.620 273 A CB -0.838 18.087 19.000 -0.125 0.000 0.819 273 A HN 0.467 nan 8.150 nan 0.000 0.442 274 L N -0.203 120.997 121.223 -0.038 0.000 2.046 274 L HA -0.205 4.167 4.340 0.053 0.000 0.208 274 L C 2.071 178.931 176.870 -0.015 0.000 1.077 274 L CA 1.210 56.043 54.840 -0.012 0.000 0.747 274 L CB -0.601 41.467 42.059 0.015 0.000 0.896 274 L HN 0.352 nan 8.230 nan 0.000 0.432 275 N N 0.139 118.829 118.700 -0.017 0.000 2.381 275 N HA -0.118 4.654 4.740 0.053 0.000 0.182 275 N C 1.592 177.084 175.510 -0.030 0.000 1.025 275 N CA 0.905 53.943 53.050 -0.019 0.000 0.888 275 N CB -0.081 38.396 38.487 -0.017 0.000 0.965 275 N HN 0.353 nan 8.380 nan 0.000 0.438 276 R N -0.737 119.740 120.500 -0.039 0.000 2.317 276 R HA 0.177 4.549 4.340 0.053 0.000 0.208 276 R C 0.860 177.128 176.300 -0.054 0.000 0.914 276 R CA 0.559 56.632 56.100 -0.045 0.000 1.060 276 R CB 0.457 30.728 30.300 -0.049 0.000 1.015 276 R HN 0.176 nan 8.270 nan 0.000 0.498 277 G N 1.776 110.542 108.800 -0.056 0.000 2.175 277 G HA2 -0.278 3.713 3.960 0.053 0.000 0.244 277 G HA3 -0.278 3.713 3.960 0.053 0.000 0.244 277 G C 0.000 174.848 174.900 -0.087 0.000 0.982 277 G CA -0.280 44.773 45.100 -0.079 0.000 0.641 277 G HN 0.285 nan 8.290 nan 0.000 0.527 278 R N 0.996 121.457 120.500 -0.064 0.000 2.502 278 R HA 0.454 4.826 4.340 0.053 0.000 0.298 278 R C -2.634 173.641 176.300 -0.041 0.000 1.018 278 R CA -1.760 54.310 56.100 -0.050 0.000 0.899 278 R CB 2.864 33.135 30.300 -0.048 0.000 1.181 278 R HN 0.152 nan 8.270 nan 0.000 0.444 279 P HA 0.020 nan 4.420 nan 0.000 0.275 279 P C 0.231 177.541 177.300 0.017 0.000 1.266 279 P CA -0.137 62.983 63.100 0.034 0.000 0.793 279 P CB 0.859 32.624 31.700 0.109 0.000 1.074 280 G N -0.639 108.177 108.800 0.026 0.000 2.464 280 G HA2 0.060 4.052 3.960 0.053 0.000 0.217 280 G HA3 0.060 4.052 3.960 0.053 0.000 0.217 280 G C 0.623 175.680 174.900 0.262 0.000 1.138 280 G CA 0.469 45.558 45.100 -0.018 0.000 0.793 280 G HN 0.505 nan 8.290 nan 0.000 0.539 281 M N -0.559 119.200 119.600 0.264 0.000 2.520 281 M HA 0.638 5.149 4.480 0.053 0.000 0.280 281 M C -1.950 174.443 176.300 0.155 0.000 1.232 281 M CA -0.672 54.757 55.300 0.214 0.000 0.892 281 M CB 2.317 35.031 32.600 0.190 0.000 1.728 281 M HN 0.051 nan 8.290 nan 0.000 0.475 282 A N 2.114 125.003 122.820 0.114 0.000 2.413 282 A HA 1.004 5.356 4.320 0.053 0.000 0.307 282 A C -1.596 175.998 177.584 0.018 0.000 1.087 282 A CA -0.473 51.633 52.037 0.115 0.000 0.750 282 A CB 1.787 20.894 19.000 0.178 0.000 1.296 282 A HN 1.069 nan 8.150 nan 0.000 0.423 283 A N 1.157 123.953 122.820 -0.041 0.000 2.353 283 A HA 0.707 5.059 4.320 0.053 0.000 0.299 283 A C -0.666 176.830 177.584 -0.146 0.000 1.089 283 A CA -0.323 51.657 52.037 -0.095 0.000 0.736 283 A CB 0.274 19.201 19.000 -0.122 0.000 1.195 283 A HN 1.906 nan 8.150 nan 0.000 0.447 284 I N -1.114 119.360 120.570 -0.160 0.000 2.828 284 I HA 0.793 4.995 4.170 0.053 0.000 0.302 284 I C -0.328 175.636 176.117 -0.255 0.000 1.101 284 I CA -0.450 60.701 61.300 -0.249 0.000 1.031 284 I CB 2.483 40.283 38.000 -0.334 0.000 1.231 284 I HN 0.387 nan 8.210 nan 0.000 0.427 285 D N 2.610 122.843 120.400 -0.279 0.000 2.500 285 D HA 0.247 4.919 4.640 0.053 0.000 0.217 285 D C -0.623 175.508 176.300 -0.281 0.000 1.159 285 D CA 0.352 54.234 54.000 -0.197 0.000 0.828 285 D CB 0.907 41.628 40.800 -0.132 0.000 1.039 285 D HN 0.567 nan 8.370 nan 0.000 0.512 286 V N -1.655 117.981 119.914 -0.463 0.000 2.841 286 V HA 0.708 4.859 4.120 0.053 0.000 0.310 286 V C -0.893 174.882 176.094 -0.531 0.000 1.090 286 V CA -0.976 61.060 62.300 -0.441 0.000 0.930 286 V CB 1.340 32.903 31.823 -0.434 0.000 1.014 286 V HN -0.118 nan 8.190 nan 0.000 0.425 287 F N 0.800 120.660 119.950 -0.151 0.000 2.593 287 F HA 0.642 5.201 4.527 0.052 0.000 0.320 287 F C 1.261 177.039 175.800 -0.038 0.000 1.060 287 F CA -0.710 57.222 58.000 -0.113 0.000 0.940 287 F CB 2.220 41.135 39.000 -0.142 0.000 1.268 287 F HN 0.552 nan 8.300 nan 0.000 0.475 288 E N -0.189 120.125 120.200 0.189 0.000 2.110 288 E HA -0.035 4.347 4.350 0.053 0.000 0.193 288 E C -0.049 176.635 176.600 0.141 0.000 0.988 288 E CA 1.196 57.677 56.400 0.136 0.000 0.804 288 E CB -0.007 29.770 29.700 0.127 0.000 0.745 288 E HN 0.398 nan 8.360 nan 0.000 0.458 289 T N 0.702 115.354 114.554 0.163 0.000 2.824 289 T HA 0.478 4.860 4.350 0.053 0.000 0.282 289 T C -0.731 174.026 174.700 0.095 0.000 0.993 289 T CA -0.695 61.475 62.100 0.116 0.000 0.967 289 T CB 1.595 70.519 68.868 0.093 0.000 0.960 289 T HN -0.086 nan 8.240 nan 0.000 0.441 290 E N 2.918 123.172 120.200 0.089 0.000 2.314 290 E HA 0.425 4.807 4.350 0.053 0.000 0.272 290 E C -2.606 174.032 176.600 0.063 0.000 0.884 290 E CA -2.206 54.228 56.400 0.058 0.000 0.753 290 E CB 2.314 32.102 29.700 0.148 0.000 1.213 290 E HN 0.326 nan 8.360 nan 0.000 0.432 291 P HA 0.204 nan 4.420 nan 0.000 0.274 291 P C -0.474 176.748 177.300 -0.131 0.000 1.237 291 P CA -0.325 62.709 63.100 -0.109 0.000 0.793 291 P CB 0.835 32.436 31.700 -0.166 0.000 0.977 292 I N 3.305 123.734 120.570 -0.235 0.000 2.287 292 I HA 0.151 4.353 4.170 0.053 0.000 0.290 292 I C 1.249 177.258 176.117 -0.181 0.000 1.069 292 I CA -0.073 61.075 61.300 -0.252 0.000 1.237 292 I CB 0.339 38.035 38.000 -0.506 0.000 1.418 292 I HN 0.331 nan 8.210 nan 0.000 0.481 293 L N 4.271 125.429 121.223 -0.108 0.000 2.701 293 L HA 0.148 4.520 4.340 0.053 0.000 0.238 293 L C 1.034 177.872 176.870 -0.053 0.000 1.106 293 L CA 0.341 55.136 54.840 -0.075 0.000 0.898 293 L CB 0.166 42.199 42.059 -0.045 0.000 1.188 293 L HN 0.503 nan 8.230 nan 0.000 0.508 294 Q N 0.139 119.910 119.800 -0.050 0.000 2.135 294 Q HA 0.399 4.770 4.340 0.053 0.000 0.222 294 Q C 0.265 176.247 176.000 -0.029 0.000 0.808 294 Q CA 0.357 56.141 55.803 -0.032 0.000 1.049 294 Q CB 1.377 30.102 28.738 -0.022 0.000 1.168 294 Q HN 0.324 nan 8.270 nan 0.000 0.483 295 G N 0.164 108.942 108.800 -0.038 0.000 2.710 295 G HA2 -0.142 3.850 3.960 0.053 0.000 0.668 295 G HA3 -0.142 3.850 3.960 0.053 0.000 0.668 295 G C -1.234 173.689 174.900 0.039 0.000 1.320 295 G CA -0.454 44.639 45.100 -0.012 0.000 0.860 295 G HN 0.321 nan 8.290 nan 0.000 0.538 296 H N -1.278 117.765 119.070 -0.045 0.000 3.094 296 H HA 0.357 4.945 4.556 0.054 0.000 0.335 296 H C 1.491 176.841 175.328 0.037 0.000 1.254 296 H CA 0.402 56.449 56.048 -0.002 0.000 1.240 296 H CB 1.147 30.909 29.762 -0.000 0.000 1.936 296 H HN 0.648 nan 8.280 nan 0.000 0.536 297 T N 3.575 118.019 114.554 -0.182 0.000 2.653 297 T HA -0.144 4.237 4.350 0.053 0.000 0.268 297 T C 2.235 177.040 174.700 0.175 0.000 1.035 297 T CA 1.773 63.864 62.100 -0.015 0.000 1.154 297 T CB -0.079 68.727 68.868 -0.104 0.000 0.862 297 T HN 0.450 nan 8.240 nan 0.000 0.441 298 L N 0.309 121.798 121.223 0.445 0.000 2.191 298 L HA -0.008 4.364 4.340 0.053 0.000 0.212 298 L C 2.323 179.320 176.870 0.211 0.000 1.103 298 L CA 0.882 55.906 54.840 0.305 0.000 0.769 298 L CB -0.496 41.744 42.059 0.303 0.000 0.908 298 L HN 0.306 nan 8.230 nan 0.000 0.438 299 L N -0.711 120.649 121.223 0.229 0.000 2.291 299 L HA -0.121 4.251 4.340 0.053 0.000 0.214 299 L C 2.026 178.947 176.870 0.083 0.000 1.120 299 L CA 0.852 55.773 54.840 0.134 0.000 0.799 299 L CB -0.354 41.767 42.059 0.103 0.000 0.925 299 L HN 0.241 nan 8.230 nan 0.000 0.446 300 R N -0.560 119.988 120.500 0.080 0.000 2.388 300 R HA 0.232 4.604 4.340 0.053 0.000 0.247 300 R C 0.061 176.386 176.300 0.041 0.000 0.931 300 R CA -0.030 56.098 56.100 0.046 0.000 1.082 300 R CB 0.194 30.512 30.300 0.031 0.000 1.135 300 R HN 0.263 nan 8.270 nan 0.000 0.525 301 M N 1.348 120.981 119.600 0.055 0.000 2.101 301 M HA 0.081 4.593 4.480 0.053 0.000 0.340 301 M C 1.082 177.404 176.300 0.037 0.000 1.057 301 M CA -0.212 55.115 55.300 0.046 0.000 0.984 301 M CB 1.731 34.367 32.600 0.059 0.000 1.560 301 M HN 0.128 nan 8.290 nan 0.000 0.435 302 E N 2.129 122.343 120.200 0.024 0.000 2.204 302 E HA -0.213 4.169 4.350 0.053 0.000 0.195 302 E C 0.624 177.230 176.600 0.009 0.000 0.990 302 E CA 1.400 57.805 56.400 0.007 0.000 0.821 302 E CB -0.165 29.533 29.700 -0.004 0.000 0.750 302 E HN 0.709 nan 8.360 nan 0.000 0.477 303 N N 0.648 119.374 118.700 0.043 0.000 2.295 303 N HA 0.023 4.795 4.740 0.053 0.000 0.221 303 N C -0.954 174.591 175.510 0.059 0.000 1.129 303 N CA -0.305 52.787 53.050 0.070 0.000 0.836 303 N CB 0.033 38.612 38.487 0.153 0.000 1.040 303 N HN 0.110 nan 8.380 nan 0.000 0.494 304 C N 0.825 120.149 119.300 0.040 0.000 2.408 304 C HA 0.614 5.106 4.460 0.053 0.000 0.321 304 C C -0.446 174.553 174.990 0.014 0.000 1.245 304 C CA -1.040 57.998 59.018 0.034 0.000 1.523 304 C CB -0.127 27.644 27.740 0.051 0.000 2.178 304 C HN 0.372 nan 8.230 nan 0.000 0.488 305 I N 5.104 125.669 120.570 -0.009 0.000 2.339 305 I HA 0.383 4.585 4.170 0.053 0.000 0.290 305 I C -0.319 175.788 176.117 -0.017 0.000 0.994 305 I CA 0.015 61.304 61.300 -0.018 0.000 1.191 305 I CB 0.850 38.823 38.000 -0.046 0.000 1.343 305 I HN 0.574 nan 8.210 nan 0.000 0.458 306 C N 4.195 123.509 119.300 0.023 0.000 2.369 306 C HA 0.652 5.144 4.460 0.053 0.000 0.322 306 C C 0.537 175.573 174.990 0.077 0.000 1.258 306 C CA -0.637 58.419 59.018 0.064 0.000 1.487 306 C CB 0.923 28.802 27.740 0.231 0.000 2.165 306 C HN 0.790 nan 8.230 nan 0.000 0.483 307 T N 0.187 114.775 114.554 0.056 0.000 2.918 307 T HA 0.618 5.000 4.350 0.053 0.000 0.286 307 T C -2.760 172.010 174.700 0.116 0.000 1.026 307 T CA -1.868 60.261 62.100 0.048 0.000 1.031 307 T CB 1.681 70.546 68.868 -0.004 0.000 1.046 307 T HN 0.470 nan 8.240 nan 0.000 0.479 308 P HA 0.198 nan 4.420 nan 0.000 0.219 308 P C -0.059 177.298 177.300 0.095 0.000 1.832 308 P CA -0.024 63.116 63.100 0.066 0.000 1.014 308 P CB -1.196 30.471 31.700 -0.055 0.000 1.939 309 H N 1.853 120.925 119.070 0.002 0.000 2.672 309 H HA -0.143 4.443 4.556 0.051 0.000 0.325 309 H C 0.574 175.767 175.328 -0.225 0.000 1.158 309 H CA -0.202 55.802 56.048 -0.073 0.000 1.134 309 H CB -0.720 29.033 29.762 -0.015 0.000 1.553 309 H HN 0.426 nan 8.280 nan 0.000 0.419 310 I N -2.893 117.658 120.570 -0.032 0.000 3.956 310 I HA 0.271 4.473 4.170 0.053 0.000 0.333 310 I C 2.137 178.159 176.117 -0.159 0.000 1.302 310 I CA 0.332 61.538 61.300 -0.157 0.000 1.122 310 I CB 0.199 38.140 38.000 -0.099 0.000 1.013 310 I HN 0.328 nan 8.210 nan 0.000 0.405 311 G N 3.144 111.901 108.800 -0.070 0.000 2.624 311 G HA2 -0.364 3.628 3.960 0.053 0.000 0.221 311 G HA3 -0.364 3.628 3.960 0.053 0.000 0.221 311 G C 1.362 176.267 174.900 0.008 0.000 1.169 311 G CA 1.932 47.037 45.100 0.009 0.000 0.771 311 G HN 0.787 nan 8.290 nan 0.000 0.598 312 Y N -0.815 119.497 120.300 0.019 0.000 2.458 312 Y HA 0.600 5.179 4.550 0.049 0.000 0.256 312 Y C 0.604 176.472 175.900 -0.054 0.000 1.159 312 Y CA -1.152 56.908 58.100 -0.067 0.000 1.261 312 Y CB -0.315 38.026 38.460 -0.198 0.000 1.119 312 Y HN -0.068 nan 8.280 nan 0.000 0.524 313 V N 3.789 123.562 119.914 -0.236 0.000 2.326 313 V HA 0.188 4.340 4.120 0.053 0.000 0.249 313 V C -0.015 175.887 176.094 -0.320 0.000 1.114 313 V CA 0.102 62.202 62.300 -0.334 0.000 1.028 313 V CB -0.397 31.238 31.823 -0.313 0.000 1.170 313 V HN 0.412 nan 8.190 nan 0.000 0.494 314 E N 3.980 123.977 120.200 -0.337 0.000 2.375 314 E HA 0.295 4.677 4.350 0.053 0.000 0.280 314 E C 0.525 177.048 176.600 -0.128 0.000 0.972 314 E CA -0.727 55.570 56.400 -0.172 0.000 0.782 314 E CB 1.866 31.540 29.700 -0.044 0.000 1.229 314 E HN 0.511 nan 8.360 nan 0.000 0.439 315 R N 2.500 122.957 120.500 -0.072 0.000 2.081 315 R HA -0.052 4.320 4.340 0.053 0.000 0.235 315 R C 1.508 177.871 176.300 0.105 0.000 1.131 315 R CA 1.925 58.027 56.100 0.003 0.000 0.960 315 R CB -0.309 29.991 30.300 -0.000 0.000 0.856 315 R HN 0.484 nan 8.270 nan 0.000 0.436 316 E N 0.773 121.031 120.200 0.097 0.000 2.072 316 E HA -0.148 4.233 4.350 0.053 0.000 0.191 316 E C 2.065 178.786 176.600 0.200 0.000 0.985 316 E CA 1.243 57.721 56.400 0.130 0.000 0.801 316 E CB -0.147 29.613 29.700 0.099 0.000 0.750 316 E HN 0.394 nan 8.360 nan 0.000 0.452 317 S N -0.045 115.783 115.700 0.214 0.000 2.359 317 S HA -0.200 4.302 4.470 0.053 0.000 0.224 317 S C 1.934 176.807 174.600 0.456 0.000 1.035 317 S CA 1.158 59.544 58.200 0.310 0.000 1.018 317 S CB -0.267 63.042 63.200 0.182 0.000 0.876 317 S HN 0.255 nan 8.310 nan 0.000 0.448 318 Y N 2.128 122.551 120.300 0.206 0.000 2.145 318 Y HA -0.011 4.571 4.550 0.053 0.000 0.286 318 Y C 2.684 178.806 175.900 0.371 0.000 1.145 318 Y CA 1.170 59.489 58.100 0.364 0.000 1.148 318 Y CB -0.839 37.772 38.460 0.252 0.000 0.981 318 Y HN 0.307 nan 8.280 nan 0.000 0.507 319 E N -0.333 120.092 120.200 0.375 0.000 2.049 319 E HA -0.293 4.089 4.350 0.053 0.000 0.198 319 E C 2.361 179.081 176.600 0.200 0.000 1.007 319 E CA 1.561 58.109 56.400 0.246 0.000 0.809 319 E CB -0.606 29.200 29.700 0.176 0.000 0.749 319 E HN 0.485 nan 8.360 nan 0.000 0.450 320 M N -0.436 119.286 119.600 0.205 0.000 2.077 320 M HA -0.200 4.312 4.480 0.053 0.000 0.261 320 M C 2.139 178.462 176.300 0.038 0.000 1.070 320 M CA 1.540 56.908 55.300 0.113 0.000 1.125 320 M CB -0.287 32.383 32.600 0.117 0.000 1.339 320 M HN 0.063 nan 8.290 nan 0.000 0.409 321 Y N -0.201 120.057 120.300 -0.070 0.000 2.070 321 Y HA -0.280 4.298 4.550 0.047 0.000 0.280 321 Y C 2.055 177.662 175.900 -0.488 0.000 1.148 321 Y CA 2.183 60.110 58.100 -0.289 0.000 1.125 321 Y CB -0.556 37.668 38.460 -0.394 0.000 0.975 321 Y HN 0.190 nan 8.280 nan 0.000 0.492 322 F N -0.857 118.960 119.950 -0.222 0.000 2.206 322 F HA -0.064 4.493 4.527 0.050 0.000 0.298 322 F C 2.498 177.855 175.800 -0.739 0.000 1.090 322 F CA 1.096 58.681 58.000 -0.691 0.000 1.323 322 F CB -1.167 37.356 39.000 -0.795 0.000 1.028 322 F HN 0.015 nan 8.300 nan 0.000 0.492 323 G N 0.733 109.450 108.800 -0.138 0.000 2.513 323 G HA2 -0.278 3.714 3.960 0.053 0.000 0.219 323 G HA3 -0.278 3.714 3.960 0.053 0.000 0.219 323 G C 1.764 176.635 174.900 -0.048 0.000 1.160 323 G CA 1.423 46.508 45.100 -0.025 0.000 0.767 323 G HN 0.360 nan 8.290 nan 0.000 0.571 324 I N 1.257 121.762 120.570 -0.109 0.000 2.202 324 I HA -0.120 4.081 4.170 0.053 0.000 0.242 324 I C 3.293 179.349 176.117 -0.102 0.000 1.091 324 I CA 0.959 62.194 61.300 -0.107 0.000 1.368 324 I CB -0.219 37.684 38.000 -0.161 0.000 1.058 324 I HN 0.248 nan 8.210 nan 0.000 0.410 325 A N 0.801 123.509 122.820 -0.187 0.000 1.933 325 A HA -0.189 4.163 4.320 0.053 0.000 0.218 325 A C 2.054 179.702 177.584 0.107 0.000 1.175 325 A CA 1.545 53.517 52.037 -0.108 0.000 0.628 325 A CB -0.734 18.140 19.000 -0.211 0.000 0.814 325 A HN 0.320 nan 8.150 nan 0.000 0.444 326 F N -0.488 119.471 119.950 0.016 0.000 2.128 326 F HA -0.069 4.491 4.527 0.056 0.000 0.295 326 F C 2.512 178.300 175.800 -0.020 0.000 1.100 326 F CA 1.341 59.341 58.000 0.001 0.000 1.260 326 F CB -1.309 37.707 39.000 0.027 0.000 1.009 326 F HN 0.262 nan 8.300 nan 0.000 0.476 327 Q N 0.940 120.850 119.800 0.184 0.000 2.181 327 Q HA -0.166 4.206 4.340 0.053 0.000 0.205 327 Q C 1.825 177.855 176.000 0.050 0.000 0.980 327 Q CA 1.515 57.372 55.803 0.090 0.000 0.862 327 Q CB -0.510 28.262 28.738 0.057 0.000 0.905 327 Q HN 0.199 nan 8.270 nan 0.000 0.429 328 N N -0.231 118.490 118.700 0.036 0.000 2.104 328 N HA -0.124 4.648 4.740 0.053 0.000 0.190 328 N C 1.674 177.190 175.510 0.010 0.000 1.024 328 N CA 1.445 54.501 53.050 0.010 0.000 0.853 328 N CB -0.262 38.219 38.487 -0.009 0.000 1.008 328 N HN 0.350 nan 8.380 nan 0.000 0.424 329 I N 0.972 121.554 120.570 0.019 0.000 2.179 329 I HA -0.251 3.950 4.170 0.053 0.000 0.242 329 I C 2.016 178.118 176.117 -0.025 0.000 1.088 329 I CA 0.876 62.162 61.300 -0.023 0.000 1.357 329 I CB -0.286 37.672 38.000 -0.070 0.000 1.051 329 I HN 0.077 nan 8.210 nan 0.000 0.409 330 L N 0.122 121.346 121.223 0.001 0.000 2.042 330 L HA -0.242 4.130 4.340 0.053 0.000 0.210 330 L C 2.131 179.015 176.870 0.024 0.000 1.076 330 L CA 1.287 56.144 54.840 0.028 0.000 0.749 330 L CB -0.877 41.212 42.059 0.050 0.000 0.893 330 L HN 0.286 nan 8.230 nan 0.000 0.432 331 D N 0.214 120.624 120.400 0.016 0.000 2.144 331 D HA -0.132 4.540 4.640 0.053 0.000 0.200 331 D C 2.177 178.480 176.300 0.005 0.000 0.978 331 D CA 1.122 55.128 54.000 0.010 0.000 0.833 331 D CB -0.014 40.789 40.800 0.005 0.000 0.961 331 D HN 0.205 nan 8.370 nan 0.000 0.470 332 I N 0.668 121.238 120.570 0.001 0.000 2.252 332 I HA -0.178 4.024 4.170 0.053 0.000 0.245 332 I C 2.230 178.348 176.117 0.002 0.000 1.102 332 I CA 0.711 62.009 61.300 -0.003 0.000 1.385 332 I CB -0.112 37.883 38.000 -0.009 0.000 1.064 332 I HN -0.039 nan 8.210 nan 0.000 0.414 333 L N -0.261 120.966 121.223 0.007 0.000 2.362 333 L HA -0.159 4.213 4.340 0.053 0.000 0.219 333 L C 1.660 178.541 176.870 0.018 0.000 1.134 333 L CA 0.745 55.596 54.840 0.018 0.000 0.807 333 L CB -0.463 41.619 42.059 0.040 0.000 0.927 333 L HN 0.322 nan 8.230 nan 0.000 0.447 334 Q N -0.388 119.421 119.800 0.014 0.000 2.247 334 Q HA 0.175 4.546 4.340 0.053 0.000 0.204 334 Q C 1.414 177.417 176.000 0.006 0.000 0.872 334 Q CA 0.689 56.499 55.803 0.011 0.000 0.951 334 Q CB 1.186 29.930 28.738 0.011 0.000 1.099 334 Q HN 0.515 nan 8.270 nan 0.000 0.501 335 G N 2.242 111.045 108.800 0.004 0.000 2.176 335 G HA2 -0.261 3.730 3.960 0.053 0.000 0.253 335 G HA3 -0.261 3.730 3.960 0.053 0.000 0.253 335 G C 0.205 175.104 174.900 -0.001 0.000 0.979 335 G CA 0.242 45.342 45.100 0.001 0.000 0.641 335 G HN 0.349 nan 8.290 nan 0.000 0.530 336 N N 0.697 119.397 118.700 -0.001 0.000 2.402 336 N HA 0.357 5.129 4.740 0.053 0.000 0.252 336 N C 1.153 176.659 175.510 -0.005 0.000 1.118 336 N CA 0.433 53.481 53.050 -0.003 0.000 0.945 336 N CB 1.100 39.586 38.487 -0.002 0.000 1.147 336 N HN 0.797 nan 8.380 nan 0.000 0.495 337 V N 0.103 120.013 119.914 -0.007 0.000 3.177 337 V HA 0.285 4.436 4.120 0.053 0.000 0.342 337 V C 0.703 176.789 176.094 -0.013 0.000 1.379 337 V CA -0.325 61.969 62.300 -0.010 0.000 1.191 337 V CB 0.126 31.944 31.823 -0.009 0.000 1.167 337 V HN 0.254 nan 8.190 nan 0.000 0.471 338 D N 2.515 122.907 120.400 -0.014 0.000 2.182 338 D HA -0.154 4.518 4.640 0.053 0.000 0.201 338 D C 2.300 178.586 176.300 -0.022 0.000 0.986 338 D CA 2.126 56.116 54.000 -0.017 0.000 0.847 338 D CB -0.045 40.745 40.800 -0.017 0.000 0.942 338 D HN 0.756 nan 8.370 nan 0.000 0.467 339 S N -0.335 115.351 115.700 -0.023 0.000 2.603 339 S HA 0.053 4.554 4.470 0.053 0.000 0.220 339 S C 0.802 175.385 174.600 -0.029 0.000 0.967 339 S CA -0.397 57.785 58.200 -0.030 0.000 0.920 339 S CB -0.117 63.063 63.200 -0.033 0.000 0.773 339 S HN -0.088 nan 8.310 nan 0.000 0.529 340 V N 2.562 122.462 119.914 -0.024 0.000 2.479 340 V HA 0.357 4.509 4.120 0.053 0.000 0.281 340 V C 1.611 177.689 176.094 -0.026 0.000 1.031 340 V CA 0.272 62.558 62.300 -0.023 0.000 1.038 340 V CB 0.017 31.829 31.823 -0.019 0.000 0.981 340 V HN 0.523 nan 8.190 nan 0.000 0.478 341 A N 4.959 127.761 122.820 -0.029 0.000 1.929 341 A HA -0.037 4.315 4.320 0.053 0.000 0.216 341 A C 1.190 178.758 177.584 -0.027 0.000 1.176 341 A CA 1.210 53.228 52.037 -0.031 0.000 0.628 341 A CB -0.224 18.754 19.000 -0.038 0.000 0.816 341 A HN 0.898 nan 8.150 nan 0.000 0.444 342 N N -0.752 117.933 118.700 -0.026 0.000 3.012 342 N HA 0.276 5.048 4.740 0.053 0.000 0.270 342 N C -2.792 172.707 175.510 -0.018 0.000 1.469 342 N CA -1.878 51.158 53.050 -0.022 0.000 0.928 342 N CB 0.613 39.086 38.487 -0.025 0.000 1.219 342 N HN 0.016 nan 8.380 nan 0.000 0.492 343 P HA -0.066 nan 4.420 nan 0.000 0.225 343 P C 1.212 178.505 177.300 -0.012 0.000 1.148 343 P CA 1.204 64.295 63.100 -0.014 0.000 0.779 343 P CB 0.031 31.724 31.700 -0.013 0.000 0.780 344 T N -3.861 110.686 114.554 -0.011 0.000 3.163 344 T HA 0.127 4.509 4.350 0.053 0.000 0.260 344 T C 1.600 176.294 174.700 -0.010 0.000 1.156 344 T CA 0.679 62.774 62.100 -0.010 0.000 1.072 344 T CB -0.768 68.095 68.868 -0.009 0.000 0.937 344 T HN 0.011 nan 8.240 nan 0.000 0.528 345 A N 0.797 123.611 122.820 -0.011 0.000 2.169 345 A HA 0.437 4.789 4.320 0.053 0.000 0.212 345 A C 2.094 179.673 177.584 -0.009 0.000 1.153 345 A CA 0.183 52.214 52.037 -0.010 0.000 0.756 345 A CB -0.519 18.473 19.000 -0.013 0.000 0.813 345 A HN 0.575 nan 8.150 nan 0.000 0.471 346 L N -0.655 120.562 121.223 -0.009 0.000 2.418 346 L HA 0.134 4.505 4.340 0.053 0.000 0.218 346 L C 1.595 178.462 176.870 -0.006 0.000 1.125 346 L CA 0.100 54.936 54.840 -0.007 0.000 0.835 346 L CB -0.378 41.676 42.059 -0.007 0.000 0.953 346 L HN 0.377 nan 8.230 nan 0.000 0.454 347 A N 1.182 123.998 122.820 -0.006 0.000 2.425 347 A HA 0.302 4.654 4.320 0.053 0.000 0.242 347 A C -2.081 175.500 177.584 -0.004 0.000 1.077 347 A CA -0.957 51.077 52.037 -0.005 0.000 0.781 347 A CB -0.549 18.448 19.000 -0.005 0.000 1.020 347 A HN -0.039 nan 8.150 nan 0.000 0.494 348 P HA 0.154 nan 4.420 nan 0.000 0.271 348 P C 0.692 177.990 177.300 -0.003 0.000 1.218 348 P CA 0.520 63.619 63.100 -0.003 0.000 0.780 348 P CB 0.868 32.567 31.700 -0.002 0.000 0.901 349 A N 3.046 125.865 122.820 -0.002 0.000 2.084 349 A HA -0.182 4.170 4.320 0.053 0.000 0.221 349 A C 2.164 179.746 177.584 -0.002 0.000 1.161 349 A CA 1.478 53.513 52.037 -0.002 0.000 0.653 349 A CB -1.328 17.671 19.000 -0.002 0.000 0.802 349 A HN 0.556 nan 8.150 nan 0.000 0.457 350 L N -0.905 120.317 121.223 -0.002 0.000 2.093 350 L HA -0.096 4.275 4.340 0.053 0.000 0.208 350 L C 2.060 178.929 176.870 -0.002 0.000 1.085 350 L CA 1.161 56.000 54.840 -0.002 0.000 0.755 350 L CB -0.336 41.722 42.059 -0.002 0.000 0.904 350 L HN 0.398 nan 8.230 nan 0.000 0.435 351 I N -1.699 118.869 120.570 -0.002 0.000 3.603 351 I HA 0.000 4.202 4.170 0.053 0.000 0.297 351 I C 1.352 177.467 176.117 -0.003 0.000 1.269 351 I CA 0.054 61.352 61.300 -0.003 0.000 1.361 351 I CB -0.173 37.825 38.000 -0.003 0.000 1.063 351 I HN 0.133 nan 8.210 nan 0.000 0.448 352 R N 0.000 120.498 120.500 -0.003 0.000 2.786 352 R HA 0.000 4.372 4.340 0.053 0.000 0.208 352 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 352 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535