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 3ggo_1_B DATA FIRST_RESID 28 DATA SEQUENCE LSMQNVLIVG VGFMGGSFAK SLRRSGFKGK IYGYDINPES ISKAVDLGII DATA SEQUENCE DEGTTSIAKV EDFSPDFVML SSPVRTFREI AKKLSYILSE DATVTDQGSV DATA SEQUENCE KGKLVYDLEN ILGKRFVGGH PIAGTEKSGV EYSLDNLYEG KKVILTPTKK DATA SEQUENCE TDKKRLKLVK RVWEDVGGVV EYMSPELHDY VFGVVSHLPH AVAFALVDTL DATA SEQUENCE IHMSTPEVDL FKYPGGGFKD FTRIAKSDPI MWRDIFLENK ENVMKAIEGF DATA SEQUENCE EKSLNHLKEL IVREAEEELV EYLKEVKIKR ME 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.885 176.870 0.025 0.000 1.165 28 L CA 0.000 54.842 54.840 0.003 0.000 0.813 28 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 29 S N -0.488 115.231 115.700 0.033 0.000 2.548 29 S HA 0.395 4.859 4.470 -0.011 0.000 0.215 29 S C 0.683 175.320 174.600 0.062 0.000 0.976 29 S CA 0.188 58.412 58.200 0.040 0.000 0.908 29 S CB -0.148 63.069 63.200 0.028 0.000 0.781 29 S HN 0.442 nan 8.310 nan 0.000 0.519 30 M N 1.604 121.250 119.600 0.077 0.000 2.227 30 M HA 0.407 4.880 4.480 -0.011 0.000 0.335 30 M C 0.345 176.786 176.300 0.235 0.000 1.053 30 M CA -0.354 55.014 55.300 0.114 0.000 0.973 30 M CB 1.793 34.365 32.600 -0.046 0.000 1.623 30 M HN 0.038 nan 8.290 nan 0.000 0.434 31 Q N 2.077 122.015 119.800 0.230 0.000 2.599 31 Q HA 0.297 4.631 4.340 -0.011 0.000 0.229 31 Q C -0.675 175.493 176.000 0.281 0.000 0.800 31 Q CA 0.694 56.616 55.803 0.199 0.000 0.937 31 Q CB 1.065 29.867 28.738 0.105 0.000 1.285 31 Q HN 0.653 nan 8.270 nan 0.000 0.600 32 N N 0.975 119.844 118.700 0.282 0.000 2.511 32 N HA 0.286 5.020 4.740 -0.011 0.000 0.249 32 N C -1.052 174.654 175.510 0.327 0.000 0.971 32 N CA -0.016 53.232 53.050 0.331 0.000 0.938 32 N CB 2.097 40.790 38.487 0.343 0.000 1.131 32 N HN -0.097 nan 8.380 nan 0.000 0.505 33 V N 2.741 122.833 119.914 0.297 0.000 2.481 33 V HA 0.375 4.488 4.120 -0.011 0.000 0.286 33 V C 0.223 176.473 176.094 0.260 0.000 1.042 33 V CA -0.705 61.739 62.300 0.240 0.000 0.928 33 V CB 2.085 33.950 31.823 0.071 0.000 0.986 33 V HN 0.431 nan 8.190 nan 0.000 0.462 34 L N 5.891 127.260 121.223 0.243 0.000 2.319 34 L HA 0.532 4.865 4.340 -0.011 0.000 0.281 34 L C -0.882 176.092 176.870 0.174 0.000 1.005 34 L CA -0.501 54.475 54.840 0.227 0.000 0.828 34 L CB 1.518 43.700 42.059 0.205 0.000 1.227 34 L HN 0.475 nan 8.230 nan 0.000 0.415 35 I N 6.020 126.699 120.570 0.182 0.000 2.304 35 I HA 0.213 4.376 4.170 -0.011 0.000 0.291 35 I C 0.200 176.417 176.117 0.167 0.000 1.018 35 I CA -0.468 60.925 61.300 0.155 0.000 1.260 35 I CB 1.513 39.611 38.000 0.163 0.000 1.390 35 I HN 0.178 nan 8.210 nan 0.000 0.475 36 V N 5.481 125.473 119.914 0.130 0.000 2.364 36 V HA 0.598 4.712 4.120 -0.011 0.000 0.272 36 V C 0.680 176.849 176.094 0.125 0.000 1.036 36 V CA -0.229 62.181 62.300 0.182 0.000 0.880 36 V CB 0.875 32.789 31.823 0.152 0.000 0.991 36 V HN 1.075 nan 8.190 nan 0.000 0.460 37 G N 4.137 112.988 108.800 0.085 0.000 2.828 37 G HA2 -0.137 3.816 3.960 -0.011 0.000 0.262 37 G HA3 -0.137 3.816 3.960 -0.011 0.000 0.262 37 G C -0.480 174.469 174.900 0.081 0.000 1.033 37 G CA -0.352 44.786 45.100 0.064 0.000 1.248 37 G HN 0.799 nan 8.290 nan 0.000 0.551 38 V N 2.477 122.427 119.914 0.061 0.000 2.153 38 V HA 0.604 4.717 4.120 -0.011 0.000 0.250 38 V C 1.361 177.509 176.094 0.091 0.000 1.334 38 V CA 0.920 63.268 62.300 0.080 0.000 1.249 38 V CB 0.029 31.893 31.823 0.069 0.000 1.371 38 V HN 1.105 nan 8.190 nan 0.000 0.498 39 G N 0.890 109.761 108.800 0.120 0.000 3.252 39 G HA2 0.357 4.311 3.960 -0.011 0.000 0.181 39 G HA3 0.357 4.311 3.960 -0.011 0.000 0.181 39 G C 0.243 175.271 174.900 0.214 0.000 1.187 39 G CA -0.373 44.824 45.100 0.162 0.000 0.886 39 G HN 0.300 nan 8.290 nan 0.000 0.615 40 F N 0.433 120.454 119.950 0.119 0.000 2.075 40 F HA -0.030 4.490 4.527 -0.012 0.000 0.297 40 F C 2.533 178.419 175.800 0.142 0.000 1.113 40 F CA 2.072 60.151 58.000 0.132 0.000 1.218 40 F CB 0.020 39.092 39.000 0.119 0.000 0.984 40 F HN 0.039 nan 8.300 nan 0.000 0.472 41 M N 0.468 120.059 119.600 -0.015 0.000 2.236 41 M HA 0.066 4.539 4.480 -0.011 0.000 0.266 41 M C 2.548 178.919 176.300 0.119 0.000 1.070 41 M CA 1.302 56.573 55.300 -0.047 0.000 1.137 41 M CB -2.263 30.407 32.600 0.118 0.000 1.378 41 M HN 0.326 nan 8.290 nan 0.000 0.426 42 G N -0.218 108.663 108.800 0.136 0.000 2.402 42 G HA2 -0.072 3.881 3.960 -0.011 0.000 0.216 42 G HA3 -0.072 3.881 3.960 -0.011 0.000 0.216 42 G C 1.581 176.587 174.900 0.177 0.000 1.162 42 G CA 0.924 46.125 45.100 0.168 0.000 0.777 42 G HN 0.539 nan 8.290 nan 0.000 0.539 43 G N 0.529 109.398 108.800 0.116 0.000 2.403 43 G HA2 -0.063 3.891 3.960 -0.011 0.000 0.216 43 G HA3 -0.063 3.891 3.960 -0.011 0.000 0.216 43 G C 2.078 177.015 174.900 0.063 0.000 1.154 43 G CA 1.295 46.447 45.100 0.086 0.000 0.784 43 G HN 0.399 nan 8.290 nan 0.000 0.538 44 S N 0.359 116.065 115.700 0.010 0.000 2.382 44 S HA -0.101 4.362 4.470 -0.011 0.000 0.228 44 S C 1.873 176.616 174.600 0.239 0.000 1.027 44 S CA 1.034 59.229 58.200 -0.009 0.000 0.991 44 S CB -0.341 62.684 63.200 -0.290 0.000 0.823 44 S HN 0.408 nan 8.310 nan 0.000 0.469 45 F N 2.557 122.636 119.950 0.215 0.000 2.113 45 F HA -0.003 4.518 4.527 -0.011 0.000 0.297 45 F C 2.347 178.158 175.800 0.018 0.000 1.103 45 F CA 0.883 58.985 58.000 0.169 0.000 1.248 45 F CB -0.816 38.213 39.000 0.050 0.000 0.999 45 F HN 0.163 nan 8.300 nan 0.000 0.475 46 A N 0.479 123.318 122.820 0.031 0.000 1.883 46 A HA -0.249 4.065 4.320 -0.011 0.000 0.217 46 A C 2.288 179.787 177.584 -0.143 0.000 1.186 46 A CA 2.147 54.124 52.037 -0.100 0.000 0.624 46 A CB -0.820 18.187 19.000 0.012 0.000 0.822 46 A HN 0.460 nan 8.150 nan 0.000 0.444 47 K N -0.292 120.073 120.400 -0.058 0.000 2.002 47 K HA -0.098 4.215 4.320 -0.011 0.000 0.209 47 K C 2.441 178.996 176.600 -0.073 0.000 1.048 47 K CA 1.610 57.867 56.287 -0.049 0.000 0.930 47 K CB -0.261 32.231 32.500 -0.013 0.000 0.714 47 K HN 0.449 nan 8.250 nan 0.000 0.438 48 S N 1.450 117.116 115.700 -0.057 0.000 2.370 48 S HA -0.160 4.303 4.470 -0.011 0.000 0.226 48 S C 1.816 176.311 174.600 -0.175 0.000 1.033 48 S CA 1.086 59.261 58.200 -0.042 0.000 1.011 48 S CB -0.282 63.000 63.200 0.136 0.000 0.852 48 S HN 0.179 nan 8.310 nan 0.000 0.457 49 L N 1.861 122.848 121.223 -0.395 0.000 2.012 49 L HA -0.025 4.308 4.340 -0.011 0.000 0.210 49 L C 2.307 179.060 176.870 -0.194 0.000 1.073 49 L CA 1.801 56.348 54.840 -0.489 0.000 0.748 49 L CB -0.554 40.962 42.059 -0.905 0.000 0.891 49 L HN 0.105 nan 8.230 nan 0.000 0.431 50 R N -0.960 119.468 120.500 -0.119 0.000 2.092 50 R HA -0.162 4.171 4.340 -0.011 0.000 0.231 50 R C 2.557 178.836 176.300 -0.034 0.000 1.119 50 R CA 1.475 57.562 56.100 -0.022 0.000 0.970 50 R CB -0.237 30.044 30.300 -0.031 0.000 0.864 50 R HN 0.345 nan 8.270 nan 0.000 0.440 51 R N 0.128 120.598 120.500 -0.050 0.000 2.083 51 R HA -0.124 4.209 4.340 -0.011 0.000 0.237 51 R C 1.918 178.200 176.300 -0.030 0.000 1.137 51 R CA 2.034 58.114 56.100 -0.034 0.000 0.951 51 R CB -0.306 29.980 30.300 -0.024 0.000 0.851 51 R HN 0.298 nan 8.270 nan 0.000 0.434 52 S N -0.908 114.766 115.700 -0.043 0.000 2.584 52 S HA 0.031 4.494 4.470 -0.011 0.000 0.240 52 S C 1.115 175.701 174.600 -0.022 0.000 0.975 52 S CA 0.793 58.971 58.200 -0.036 0.000 0.949 52 S CB -0.004 63.160 63.200 -0.060 0.000 0.761 52 S HN 0.688 nan 8.310 nan 0.000 0.536 53 G N 0.164 108.956 108.800 -0.014 0.000 2.131 53 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.223 53 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.223 53 G C -0.214 174.684 174.900 -0.003 0.000 0.990 53 G CA -0.159 44.930 45.100 -0.018 0.000 0.671 53 G HN 0.625 nan 8.290 nan 0.000 0.521 54 F N 2.272 122.136 119.950 -0.143 0.000 2.578 54 F HA 0.393 4.914 4.527 -0.011 0.000 0.381 54 F C 1.690 177.409 175.800 -0.134 0.000 1.069 54 F CA 0.187 58.091 58.000 -0.159 0.000 1.231 54 F CB 0.771 39.641 39.000 -0.217 0.000 1.086 54 F HN 0.152 nan 8.300 nan 0.000 0.564 55 K N 4.376 124.316 120.400 -0.767 0.000 2.353 55 K HA 0.257 4.571 4.320 -0.011 0.000 0.195 55 K C 0.811 176.958 176.600 -0.755 0.000 1.031 55 K CA 0.414 56.361 56.287 -0.566 0.000 1.079 55 K CB -0.184 32.115 32.500 -0.335 0.000 0.857 55 K HN 0.679 nan 8.250 nan 0.000 0.535 56 G N 1.718 109.587 108.800 -1.553 0.000 2.516 56 G HA2 0.177 4.130 3.960 -0.011 0.000 0.276 56 G HA3 0.177 4.130 3.960 -0.011 0.000 0.276 56 G C -0.948 173.666 174.900 -0.477 0.000 1.390 56 G CA -0.658 43.833 45.100 -1.015 0.000 1.050 56 G HN 0.167 nan 8.290 nan 0.000 0.519 57 K N -0.558 119.733 120.400 -0.183 0.000 2.172 57 K HA 0.480 4.794 4.320 -0.011 0.000 0.276 57 K C -0.695 175.788 176.600 -0.194 0.000 1.013 57 K CA -0.100 56.026 56.287 -0.267 0.000 0.913 57 K CB 2.030 34.308 32.500 -0.370 0.000 1.055 57 K HN 0.205 nan 8.250 nan 0.000 0.461 58 I N 3.827 124.177 120.570 -0.365 0.000 2.382 58 I HA 0.253 4.417 4.170 -0.011 0.000 0.285 58 I C -0.896 174.942 176.117 -0.465 0.000 1.007 58 I CA -0.865 60.295 61.300 -0.234 0.000 1.142 58 I CB 0.511 38.464 38.000 -0.079 0.000 1.289 58 I HN 0.479 nan 8.210 nan 0.000 0.453 59 Y N 3.747 123.977 120.300 -0.117 0.000 2.488 59 Y HA 0.760 5.303 4.550 -0.011 0.000 0.325 59 Y C 0.858 176.714 175.900 -0.074 0.000 1.204 59 Y CA -0.713 57.218 58.100 -0.282 0.000 1.229 59 Y CB 1.736 39.786 38.460 -0.684 0.000 1.274 59 Y HN 0.485 nan 8.280 nan 0.000 0.493 60 G N -0.049 108.841 108.800 0.150 0.000 2.519 60 G HA2 0.477 4.431 3.960 -0.011 0.000 0.307 60 G HA3 0.477 4.431 3.960 -0.011 0.000 0.307 60 G C -2.521 172.581 174.900 0.336 0.000 1.266 60 G CA -0.603 44.619 45.100 0.202 0.000 0.970 60 G HN 0.490 nan 8.290 nan 0.000 0.481 61 Y N 0.986 121.389 120.300 0.171 0.000 2.442 61 Y HA 0.686 5.229 4.550 -0.011 0.000 0.344 61 Y C -1.306 174.661 175.900 0.111 0.000 0.976 61 Y CA -1.174 57.021 58.100 0.157 0.000 1.040 61 Y CB 2.454 41.003 38.460 0.148 0.000 1.228 61 Y HN 0.522 nan 8.280 nan 0.000 0.451 62 D N 5.404 125.347 120.400 -0.762 0.000 2.803 62 D HA 0.176 4.809 4.640 -0.011 0.000 0.218 62 D C 0.561 176.544 176.300 -0.529 0.000 1.245 62 D CA -0.339 53.336 54.000 -0.541 0.000 0.821 62 D CB 1.651 42.343 40.800 -0.179 0.000 1.626 62 D HN 0.763 nan 8.370 nan 0.000 0.487 63 I N 0.028 120.382 120.570 -0.361 0.000 2.830 63 I HA 0.059 4.223 4.170 -0.011 0.000 0.263 63 I C 0.722 176.786 176.117 -0.089 0.000 1.230 63 I CA 0.399 61.594 61.300 -0.174 0.000 1.480 63 I CB -0.196 37.755 38.000 -0.082 0.000 1.095 63 I HN -0.021 nan 8.210 nan 0.000 0.455 64 N N 2.602 121.253 118.700 -0.082 0.000 2.485 64 N HA 0.252 4.986 4.740 -0.011 0.000 0.243 64 N C -1.677 173.822 175.510 -0.019 0.000 0.987 64 N CA -2.718 50.313 53.050 -0.032 0.000 0.940 64 N CB 1.269 39.748 38.487 -0.014 0.000 1.122 64 N HN -0.042 nan 8.380 nan 0.000 0.509 65 P HA -0.066 nan 4.420 nan 0.000 0.221 65 P C 0.625 177.938 177.300 0.021 0.000 1.150 65 P CA 0.845 63.953 63.100 0.014 0.000 0.800 65 P CB 0.665 32.378 31.700 0.021 0.000 0.787 66 E N 0.056 120.267 120.200 0.019 0.000 2.204 66 E HA -0.052 4.291 4.350 -0.011 0.000 0.194 66 E C 2.077 178.693 176.600 0.028 0.000 0.989 66 E CA 0.750 57.164 56.400 0.023 0.000 0.824 66 E CB -0.377 29.337 29.700 0.023 0.000 0.756 66 E HN 0.262 nan 8.360 nan 0.000 0.477 67 S N 0.999 116.715 115.700 0.026 0.000 2.368 67 S HA -0.109 4.355 4.470 -0.011 0.000 0.225 67 S C 1.977 176.598 174.600 0.036 0.000 1.030 67 S CA 0.646 58.866 58.200 0.033 0.000 0.999 67 S CB -0.024 63.191 63.200 0.025 0.000 0.844 67 S HN 0.178 nan 8.310 nan 0.000 0.459 68 I N 1.643 122.233 120.570 0.033 0.000 2.179 68 I HA -0.103 4.060 4.170 -0.011 0.000 0.242 68 I C 2.695 178.838 176.117 0.043 0.000 1.088 68 I CA 1.320 62.649 61.300 0.047 0.000 1.357 68 I CB -1.593 36.445 38.000 0.062 0.000 1.051 68 I HN 0.343 nan 8.210 nan 0.000 0.409 69 S N 0.671 116.393 115.700 0.038 0.000 2.357 69 S HA -0.159 4.304 4.470 -0.011 0.000 0.221 69 S C 2.030 176.646 174.600 0.026 0.000 1.031 69 S CA 1.028 59.248 58.200 0.033 0.000 0.982 69 S CB -0.049 63.169 63.200 0.030 0.000 0.853 69 S HN 0.335 nan 8.310 nan 0.000 0.458 70 K N 1.159 121.574 120.400 0.025 0.000 2.034 70 K HA -0.155 4.158 4.320 -0.011 0.000 0.214 70 K C 2.458 179.069 176.600 0.019 0.000 1.051 70 K CA 1.562 57.861 56.287 0.020 0.000 0.931 70 K CB -0.622 31.893 32.500 0.024 0.000 0.715 70 K HN 0.481 nan 8.250 nan 0.000 0.446 71 A N 1.038 123.875 122.820 0.027 0.000 1.883 71 A HA -0.164 4.150 4.320 -0.011 0.000 0.217 71 A C 2.444 180.037 177.584 0.015 0.000 1.186 71 A CA 1.835 53.888 52.037 0.026 0.000 0.624 71 A CB -0.864 18.158 19.000 0.037 0.000 0.822 71 A HN 0.106 nan 8.150 nan 0.000 0.444 72 V N 0.631 120.556 119.914 0.017 0.000 2.332 72 V HA -0.272 3.842 4.120 -0.011 0.000 0.248 72 V C 2.186 178.282 176.094 0.004 0.000 1.055 72 V CA 2.411 64.717 62.300 0.010 0.000 1.038 72 V CB -0.851 30.985 31.823 0.022 0.000 0.651 72 V HN 0.503 nan 8.190 nan 0.000 0.450 73 D N -0.250 120.154 120.400 0.008 0.000 2.178 73 D HA -0.088 4.545 4.640 -0.011 0.000 0.201 73 D C 1.920 178.219 176.300 -0.003 0.000 0.980 73 D CA 1.134 55.135 54.000 0.003 0.000 0.842 73 D CB -0.072 40.731 40.800 0.005 0.000 0.948 73 D HN 0.365 nan 8.370 nan 0.000 0.472 74 L N -1.035 120.187 121.223 -0.002 0.000 2.509 74 L HA 0.184 4.517 4.340 -0.011 0.000 0.222 74 L C 1.500 178.364 176.870 -0.010 0.000 1.123 74 L CA 0.486 55.322 54.840 -0.006 0.000 0.856 74 L CB 0.242 42.299 42.059 -0.002 0.000 0.985 74 L HN 0.126 nan 8.230 nan 0.000 0.456 75 G N -0.349 108.444 108.800 -0.012 0.000 2.141 75 G HA2 -0.250 3.703 3.960 -0.011 0.000 0.242 75 G HA3 -0.250 3.703 3.960 -0.011 0.000 0.242 75 G C 0.838 175.723 174.900 -0.025 0.000 0.982 75 G CA 0.268 45.355 45.100 -0.022 0.000 0.662 75 G HN 0.167 nan 8.290 nan 0.000 0.527 76 I N 0.529 121.090 120.570 -0.015 0.000 2.252 76 I HA 0.123 4.287 4.170 -0.011 0.000 0.245 76 I C 1.791 177.893 176.117 -0.025 0.000 1.102 76 I CA 1.707 63.000 61.300 -0.012 0.000 1.385 76 I CB -0.885 37.121 38.000 0.011 0.000 1.064 76 I HN 0.612 nan 8.210 nan 0.000 0.414 77 I N -2.311 118.240 120.570 -0.031 0.000 2.785 77 I HA 0.404 4.567 4.170 -0.011 0.000 0.302 77 I C 0.198 176.258 176.117 -0.095 0.000 1.069 77 I CA -0.705 60.556 61.300 -0.065 0.000 1.045 77 I CB 2.217 40.198 38.000 -0.031 0.000 1.236 77 I HN -0.240 nan 8.210 nan 0.000 0.429 78 D N 2.124 122.414 120.400 -0.184 0.000 2.183 78 D HA 0.013 4.646 4.640 -0.011 0.000 0.203 78 D C 0.293 176.531 176.300 -0.103 0.000 0.969 78 D CA 1.273 55.169 54.000 -0.174 0.000 0.842 78 D CB 0.309 40.941 40.800 -0.279 0.000 0.957 78 D HN 0.760 nan 8.370 nan 0.000 0.484 79 E N -1.270 118.870 120.200 -0.100 0.000 2.388 79 E HA 0.509 4.853 4.350 -0.011 0.000 0.281 79 E C -1.274 175.356 176.600 0.049 0.000 1.046 79 E CA -0.676 55.743 56.400 0.031 0.000 0.825 79 E CB 1.520 31.295 29.700 0.124 0.000 1.243 79 E HN 0.075 nan 8.360 nan 0.000 0.438 80 G N 0.360 109.247 108.800 0.145 0.000 2.721 80 G HA2 0.670 4.624 3.960 -0.011 0.000 0.296 80 G HA3 0.670 4.624 3.960 -0.011 0.000 0.296 80 G C -1.342 173.761 174.900 0.338 0.000 1.383 80 G CA 0.038 45.278 45.100 0.233 0.000 0.788 80 G HN 0.438 nan 8.290 nan 0.000 0.500 81 T N -2.152 112.608 114.554 0.344 0.000 2.886 81 T HA 0.503 4.846 4.350 -0.011 0.000 0.330 81 T C 0.884 175.727 174.700 0.237 0.000 1.488 81 T CA 0.678 62.953 62.100 0.292 0.000 1.054 81 T CB 1.299 70.355 68.868 0.313 0.000 1.348 81 T HN 1.219 nan 8.240 nan 0.000 0.489 82 T N -0.364 114.286 114.554 0.161 0.000 3.060 82 T HA 0.301 4.644 4.350 -0.011 0.000 0.249 82 T C 0.879 175.737 174.700 0.264 0.000 1.079 82 T CA 0.176 62.343 62.100 0.111 0.000 1.013 82 T CB 0.138 69.033 68.868 0.044 0.000 0.975 82 T HN 0.472 nan 8.240 nan 0.000 0.518 83 S N 0.560 116.413 115.700 0.254 0.000 2.429 83 S HA 0.437 4.901 4.470 -0.011 0.000 0.302 83 S C 0.907 175.569 174.600 0.103 0.000 1.115 83 S CA -0.899 57.408 58.200 0.178 0.000 1.095 83 S CB 0.643 63.881 63.200 0.063 0.000 0.987 83 S HN 0.262 nan 8.310 nan 0.000 0.474 84 I N 6.158 126.738 120.570 0.017 0.000 2.361 84 I HA 0.001 4.164 4.170 -0.011 0.000 0.251 84 I C 2.250 178.232 176.117 -0.225 0.000 1.133 84 I CA 1.856 62.965 61.300 -0.318 0.000 1.413 84 I CB -0.530 37.277 38.000 -0.323 0.000 1.073 84 I HN 0.826 nan 8.210 nan 0.000 0.424 85 A N -0.049 122.698 122.820 -0.122 0.000 1.972 85 A HA -0.229 4.084 4.320 -0.011 0.000 0.219 85 A C 2.375 179.850 177.584 -0.181 0.000 1.169 85 A CA 1.543 53.509 52.037 -0.119 0.000 0.635 85 A CB -0.644 18.313 19.000 -0.072 0.000 0.810 85 A HN 0.341 nan 8.150 nan 0.000 0.446 86 K N 0.263 120.540 120.400 -0.204 0.000 2.209 86 K HA -0.069 4.245 4.320 -0.011 0.000 0.204 86 K C 1.773 177.996 176.600 -0.628 0.000 1.048 86 K CA 1.311 57.401 56.287 -0.328 0.000 0.940 86 K CB -0.471 31.882 32.500 -0.244 0.000 0.729 86 K HN 0.307 nan 8.250 nan 0.000 0.451 87 V N 1.395 120.991 119.914 -0.529 0.000 2.439 87 V HA -0.254 3.859 4.120 -0.011 0.000 0.253 87 V C 2.346 178.168 176.094 -0.454 0.000 1.074 87 V CA 2.056 64.031 62.300 -0.542 0.000 1.076 87 V CB -0.487 31.175 31.823 -0.268 0.000 0.664 87 V HN 0.456 nan 8.190 nan 0.000 0.461 88 E N -0.131 119.872 120.200 -0.328 0.000 2.118 88 E HA -0.276 4.067 4.350 -0.011 0.000 0.195 88 E C 1.835 178.305 176.600 -0.217 0.000 0.992 88 E CA 1.405 57.682 56.400 -0.205 0.000 0.804 88 E CB -0.096 29.520 29.700 -0.140 0.000 0.741 88 E HN 0.602 nan 8.360 nan 0.000 0.458 89 D N -0.413 119.781 120.400 -0.343 0.000 2.263 89 D HA -0.149 4.485 4.640 -0.011 0.000 0.208 89 D C 1.119 177.317 176.300 -0.170 0.000 0.971 89 D CA 0.712 54.551 54.000 -0.268 0.000 0.867 89 D CB -0.055 40.555 40.800 -0.317 0.000 0.929 89 D HN 0.254 nan 8.370 nan 0.000 0.492 90 F N 0.754 120.521 119.950 -0.304 0.000 2.789 90 F HA 0.097 4.617 4.527 -0.011 0.000 0.300 90 F C 1.040 176.697 175.800 -0.238 0.000 1.132 90 F CA -0.600 57.072 58.000 -0.546 0.000 1.404 90 F CB -0.880 37.647 39.000 -0.789 0.000 1.114 90 F HN -0.301 nan 8.300 nan 0.000 0.584 91 S N 0.926 116.646 115.700 0.034 0.000 3.243 91 S HA -0.171 4.293 4.470 -0.011 0.000 0.333 91 S C -2.432 172.235 174.600 0.113 0.000 0.913 91 S CA -0.329 57.904 58.200 0.054 0.000 1.310 91 S CB -1.800 61.431 63.200 0.051 0.000 0.894 91 S HN 0.110 nan 8.310 nan 0.000 0.498 92 P HA 0.149 nan 4.420 nan 0.000 0.266 92 P C 0.494 177.869 177.300 0.126 0.000 1.195 92 P CA -0.049 63.152 63.100 0.168 0.000 0.768 92 P CB 0.476 32.263 31.700 0.144 0.000 0.838 93 D N 0.757 121.255 120.400 0.163 0.000 2.449 93 D HA 0.121 4.754 4.640 -0.011 0.000 0.210 93 D C -0.494 175.913 176.300 0.178 0.000 1.094 93 D CA 0.067 54.150 54.000 0.139 0.000 0.846 93 D CB -0.124 40.762 40.800 0.144 0.000 1.003 93 D HN 0.241 nan 8.370 nan 0.000 0.504 94 F N 1.201 121.162 119.950 0.018 0.000 2.579 94 F HA 0.491 5.011 4.527 -0.012 0.000 0.325 94 F C -1.560 174.223 175.800 -0.028 0.000 1.162 94 F CA -1.007 56.974 58.000 -0.031 0.000 0.946 94 F CB 1.818 40.778 39.000 -0.066 0.000 1.211 94 F HN -0.282 nan 8.300 nan 0.000 0.447 95 V N 7.003 126.705 119.914 -0.353 0.000 2.409 95 V HA 0.412 4.525 4.120 -0.011 0.000 0.291 95 V C -0.396 175.467 176.094 -0.384 0.000 1.020 95 V CA -0.641 61.528 62.300 -0.219 0.000 0.848 95 V CB 1.593 33.315 31.823 -0.168 0.000 0.990 95 V HN 0.722 nan 8.190 nan 0.000 0.430 96 M N 6.617 126.080 119.600 -0.229 0.000 2.066 96 M HA 0.505 4.978 4.480 -0.011 0.000 0.340 96 M C -0.899 175.260 176.300 -0.235 0.000 1.053 96 M CA -0.177 54.924 55.300 -0.332 0.000 0.983 96 M CB 0.703 33.019 32.600 -0.473 0.000 1.520 96 M HN 0.497 nan 8.290 nan 0.000 0.428 97 L N 4.618 125.649 121.223 -0.320 0.000 2.369 97 L HA 0.299 4.632 4.340 -0.011 0.000 0.279 97 L C 0.219 176.969 176.870 -0.199 0.000 1.108 97 L CA -0.066 54.532 54.840 -0.403 0.000 0.852 97 L CB 0.305 41.755 42.059 -1.015 0.000 1.169 97 L HN 0.832 nan 8.230 nan 0.000 0.452 98 S N 0.064 115.769 115.700 0.008 0.000 2.941 98 S HA 0.126 4.590 4.470 -0.011 0.000 0.251 98 S C 0.303 175.022 174.600 0.197 0.000 1.029 98 S CA -0.632 57.646 58.200 0.130 0.000 1.062 98 S CB 0.511 63.770 63.200 0.100 0.000 0.977 98 S HN 0.731 nan 8.310 nan 0.000 0.552 99 S N 1.695 117.585 115.700 0.317 0.000 2.738 99 S HA 0.704 5.168 4.470 -0.011 0.000 0.284 99 S C -3.110 171.590 174.600 0.168 0.000 1.146 99 S CA -1.690 56.653 58.200 0.239 0.000 0.997 99 S CB -0.229 63.105 63.200 0.224 0.000 1.081 99 S HN 0.000 nan 8.310 nan 0.000 0.553 100 P HA 0.087 nan 4.420 nan 0.000 0.266 100 P C 1.406 178.440 177.300 -0.443 0.000 1.195 100 P CA -0.403 62.576 63.100 -0.202 0.000 0.768 100 P CB 0.252 31.855 31.700 -0.162 0.000 0.838 101 V N 2.260 121.762 119.914 -0.687 0.000 2.392 101 V HA -0.261 3.852 4.120 -0.011 0.000 0.249 101 V C 1.792 177.391 176.094 -0.825 0.000 1.059 101 V CA 1.456 63.043 62.300 -1.188 0.000 1.051 101 V CB -1.287 30.010 31.823 -0.876 0.000 0.658 101 V HN 0.408 nan 8.190 nan 0.000 0.455 102 R N 1.380 121.619 120.500 -0.434 0.000 2.328 102 R HA -0.045 4.288 4.340 -0.011 0.000 0.207 102 R C 2.272 178.486 176.300 -0.143 0.000 1.056 102 R CA 1.424 57.377 56.100 -0.245 0.000 1.016 102 R CB -0.736 29.468 30.300 -0.160 0.000 0.872 102 R HN 0.853 nan 8.270 nan 0.000 0.471 103 T N -2.330 112.150 114.554 -0.124 0.000 3.088 103 T HA 0.006 4.349 4.350 -0.011 0.000 0.259 103 T C 1.524 176.341 174.700 0.196 0.000 1.122 103 T CA 0.234 62.365 62.100 0.051 0.000 1.095 103 T CB -0.135 68.790 68.868 0.095 0.000 0.930 103 T HN -0.035 nan 8.240 nan 0.000 0.508 104 F N 2.398 122.311 119.950 -0.060 0.000 2.134 104 F HA 0.177 4.697 4.527 -0.011 0.000 0.299 104 F C 2.659 178.396 175.800 -0.104 0.000 1.097 104 F CA 0.351 58.303 58.000 -0.081 0.000 1.264 104 F CB -0.820 38.111 39.000 -0.114 0.000 1.001 104 F HN 0.198 nan 8.300 nan 0.000 0.479 105 R N 0.165 120.723 120.500 0.097 0.000 2.070 105 R HA -0.192 4.142 4.340 -0.011 0.000 0.233 105 R C 2.185 178.476 176.300 -0.015 0.000 1.137 105 R CA 1.667 57.767 56.100 0.000 0.000 0.945 105 R CB -0.629 29.662 30.300 -0.015 0.000 0.845 105 R HN 0.365 nan 8.270 nan 0.000 0.430 106 E N 1.153 121.359 120.200 0.009 0.000 2.038 106 E HA -0.217 4.126 4.350 -0.011 0.000 0.195 106 E C 1.939 178.538 176.600 -0.002 0.000 1.000 106 E CA 1.446 57.851 56.400 0.008 0.000 0.803 106 E CB -0.191 29.525 29.700 0.026 0.000 0.750 106 E HN 0.292 nan 8.360 nan 0.000 0.448 107 I N 1.032 121.618 120.570 0.026 0.000 2.264 107 I HA -0.279 3.884 4.170 -0.011 0.000 0.248 107 I C 2.517 178.584 176.117 -0.083 0.000 1.111 107 I CA 1.136 62.440 61.300 0.006 0.000 1.382 107 I CB -0.287 37.760 38.000 0.077 0.000 1.060 107 I HN 0.287 nan 8.210 nan 0.000 0.418 108 A N 0.294 123.052 122.820 -0.103 0.000 2.014 108 A HA -0.145 4.168 4.320 -0.011 0.000 0.218 108 A C 2.277 179.727 177.584 -0.224 0.000 1.163 108 A CA 1.099 53.035 52.037 -0.168 0.000 0.652 108 A CB -0.278 18.605 19.000 -0.196 0.000 0.808 108 A HN 0.290 nan 8.150 nan 0.000 0.449 109 K N -0.112 120.165 120.400 -0.204 0.000 2.057 109 K HA -0.115 4.198 4.320 -0.011 0.000 0.207 109 K C 1.825 178.149 176.600 -0.459 0.000 1.049 109 K CA 1.268 57.379 56.287 -0.293 0.000 0.931 109 K CB -0.079 32.345 32.500 -0.126 0.000 0.714 109 K HN 0.176 nan 8.250 nan 0.000 0.440 110 K N 0.813 121.077 120.400 -0.227 0.000 2.057 110 K HA -0.100 4.213 4.320 -0.011 0.000 0.207 110 K C 2.080 178.531 176.600 -0.250 0.000 1.049 110 K CA 0.938 57.128 56.287 -0.161 0.000 0.931 110 K CB -0.457 31.998 32.500 -0.074 0.000 0.714 110 K HN 0.032 nan 8.250 nan 0.000 0.440 111 L N 1.833 122.908 121.223 -0.248 0.000 2.042 111 L HA -0.178 4.155 4.340 -0.011 0.000 0.210 111 L C 2.451 179.174 176.870 -0.245 0.000 1.076 111 L CA 1.962 56.674 54.840 -0.214 0.000 0.749 111 L CB -1.308 40.644 42.059 -0.179 0.000 0.893 111 L HN 0.266 nan 8.230 nan 0.000 0.432 112 S N -1.650 113.824 115.700 -0.378 0.000 2.419 112 S HA -0.234 4.229 4.470 -0.011 0.000 0.233 112 S C 1.980 176.411 174.600 -0.282 0.000 1.016 112 S CA 1.273 59.261 58.200 -0.353 0.000 0.974 112 S CB -0.964 62.001 63.200 -0.392 0.000 0.786 112 S HN 0.569 nan 8.310 nan 0.000 0.492 113 Y N 0.645 120.914 120.300 -0.052 0.000 2.519 113 Y HA 0.380 4.923 4.550 -0.011 0.000 0.287 113 Y C 2.078 177.944 175.900 -0.056 0.000 1.128 113 Y CA -0.071 57.999 58.100 -0.049 0.000 1.282 113 Y CB -0.329 38.102 38.460 -0.049 0.000 1.027 113 Y HN 0.247 nan 8.280 nan 0.000 0.551 114 I N -0.410 120.168 120.570 0.013 0.000 2.867 114 I HA -0.045 4.119 4.170 -0.011 0.000 0.265 114 I C 0.470 176.567 176.117 -0.032 0.000 1.162 114 I CA 0.369 61.657 61.300 -0.021 0.000 1.471 114 I CB 0.222 38.177 38.000 -0.074 0.000 1.123 114 I HN 0.015 nan 8.210 nan 0.000 0.440 115 L N 0.759 121.955 121.223 -0.045 0.000 2.350 115 L HA 0.211 4.544 4.340 -0.011 0.000 0.275 115 L C 0.749 177.609 176.870 -0.017 0.000 1.099 115 L CA -0.289 54.529 54.840 -0.035 0.000 0.808 115 L CB 1.343 43.370 42.059 -0.053 0.000 1.149 115 L HN 0.102 nan 8.230 nan 0.000 0.442 116 S N 1.374 117.072 115.700 -0.005 0.000 2.563 116 S HA -0.043 4.420 4.470 -0.011 0.000 0.284 116 S C 1.032 175.632 174.600 -0.000 0.000 1.331 116 S CA -0.306 57.896 58.200 0.004 0.000 1.047 116 S CB 0.793 64.002 63.200 0.015 0.000 0.859 116 S HN 0.672 nan 8.310 nan 0.000 0.514 117 E N 1.911 122.112 120.200 0.003 0.000 2.209 117 E HA -0.113 4.230 4.350 -0.011 0.000 0.196 117 E C 0.978 177.580 176.600 0.003 0.000 0.993 117 E CA 1.644 58.045 56.400 0.001 0.000 0.819 117 E CB -0.020 29.684 29.700 0.005 0.000 0.745 117 E HN 0.650 nan 8.360 nan 0.000 0.477 118 D N -0.340 120.066 120.400 0.010 0.000 2.340 118 D HA 0.099 4.732 4.640 -0.011 0.000 0.220 118 D C 0.148 176.459 176.300 0.018 0.000 1.039 118 D CA 0.277 54.286 54.000 0.016 0.000 0.866 118 D CB -0.058 40.756 40.800 0.024 0.000 0.913 118 D HN 0.120 nan 8.370 nan 0.000 0.523 119 A N 0.676 123.501 122.820 0.009 0.000 2.425 119 A HA 0.405 4.718 4.320 -0.011 0.000 0.242 119 A C 0.664 178.228 177.584 -0.033 0.000 1.077 119 A CA -0.067 51.971 52.037 0.002 0.000 0.781 119 A CB 0.342 19.335 19.000 -0.012 0.000 1.020 119 A HN 0.115 nan 8.150 nan 0.000 0.494 120 T N -0.404 114.105 114.554 -0.076 0.000 2.824 120 T HA 0.577 4.920 4.350 -0.011 0.000 0.282 120 T C -0.844 173.652 174.700 -0.341 0.000 0.993 120 T CA -0.585 61.414 62.100 -0.168 0.000 0.967 120 T CB 0.851 69.647 68.868 -0.120 0.000 0.960 120 T HN 0.661 nan 8.240 nan 0.000 0.441 121 V N 3.963 123.713 119.914 -0.273 0.000 2.459 121 V HA 0.790 4.903 4.120 -0.011 0.000 0.295 121 V C 0.583 176.433 176.094 -0.405 0.000 1.029 121 V CA -0.541 61.591 62.300 -0.281 0.000 0.874 121 V CB 1.478 33.276 31.823 -0.042 0.000 0.985 121 V HN 1.167 nan 8.190 nan 0.000 0.438 122 T N 2.484 116.728 114.554 -0.517 0.000 2.696 122 T HA 0.604 4.947 4.350 -0.011 0.000 0.291 122 T C -2.051 172.438 174.700 -0.352 0.000 1.095 122 T CA -0.437 61.331 62.100 -0.554 0.000 1.026 122 T CB 1.955 70.510 68.868 -0.521 0.000 1.390 122 T HN 0.999 nan 8.240 nan 0.000 0.513 123 D N -0.090 120.169 120.400 -0.236 0.000 2.643 123 D HA 0.266 4.899 4.640 -0.011 0.000 0.283 123 D C -0.745 175.572 176.300 0.028 0.000 1.242 123 D CA -0.556 53.350 54.000 -0.155 0.000 0.863 123 D CB 1.371 42.072 40.800 -0.165 0.000 1.382 123 D HN 0.576 nan 8.370 nan 0.000 0.444 124 Q N -0.184 119.675 119.800 0.099 0.000 2.159 124 Q HA 0.311 4.644 4.340 -0.011 0.000 0.217 124 Q C 0.785 176.877 176.000 0.153 0.000 0.818 124 Q CA -0.517 55.392 55.803 0.175 0.000 1.008 124 Q CB 1.573 30.439 28.738 0.213 0.000 1.148 124 Q HN 0.557 nan 8.270 nan 0.000 0.491 125 G N 0.322 109.263 108.800 0.235 0.000 2.491 125 G HA2 0.044 3.997 3.960 -0.011 0.000 0.238 125 G HA3 0.044 3.997 3.960 -0.011 0.000 0.238 125 G C 0.477 175.168 174.900 -0.347 0.000 1.277 125 G CA -0.295 44.846 45.100 0.068 0.000 0.851 125 G HN 0.105 nan 8.290 nan 0.000 0.573 126 S N -0.355 115.021 115.700 -0.539 0.000 2.561 126 S HA 0.082 4.545 4.470 -0.011 0.000 0.225 126 S C 0.783 175.129 174.600 -0.424 0.000 0.977 126 S CA 0.057 57.724 58.200 -0.888 0.000 0.926 126 S CB 0.072 62.905 63.200 -0.611 0.000 0.769 126 S HN 0.366 nan 8.310 nan 0.000 0.533 127 V N 1.538 121.287 119.914 -0.275 0.000 2.769 127 V HA 0.446 4.559 4.120 -0.011 0.000 0.312 127 V C 0.248 176.287 176.094 -0.091 0.000 1.061 127 V CA -0.776 61.499 62.300 -0.041 0.000 0.931 127 V CB 2.248 34.029 31.823 -0.071 0.000 1.010 127 V HN 0.028 nan 8.190 nan 0.000 0.433 128 K N 1.806 122.189 120.400 -0.028 0.000 3.959 128 K HA 0.517 4.830 4.320 -0.011 0.000 0.251 128 K C 1.190 177.803 176.600 0.020 0.000 1.293 128 K CA 0.357 56.594 56.287 -0.084 0.000 1.563 128 K CB -0.308 32.014 32.500 -0.296 0.000 2.393 128 K HN 0.979 nan 8.250 nan 0.000 0.488 129 G N 2.881 111.727 108.800 0.077 0.000 2.627 129 G HA2 -0.426 3.528 3.960 -0.011 0.000 0.312 129 G HA3 -0.426 3.528 3.960 -0.011 0.000 0.312 129 G C 0.813 175.806 174.900 0.155 0.000 1.299 129 G CA 1.557 46.746 45.100 0.149 0.000 0.989 129 G HN 0.460 nan 8.290 nan 0.000 0.547 130 K N -0.074 120.453 120.400 0.212 0.000 2.152 130 K HA -0.061 4.253 4.320 -0.011 0.000 0.206 130 K C 2.563 179.249 176.600 0.143 0.000 1.048 130 K CA 1.812 58.253 56.287 0.255 0.000 0.933 130 K CB -0.239 32.359 32.500 0.163 0.000 0.721 130 K HN 0.398 nan 8.250 nan 0.000 0.447 131 L N 2.299 123.555 121.223 0.056 0.000 2.021 131 L HA -0.208 4.125 4.340 -0.011 0.000 0.215 131 L C 2.259 179.095 176.870 -0.057 0.000 1.074 131 L CA 1.526 56.363 54.840 -0.005 0.000 0.760 131 L CB -0.562 41.489 42.059 -0.014 0.000 0.889 131 L HN 0.046 nan 8.230 nan 0.000 0.433 132 V N -1.035 118.836 119.914 -0.070 0.000 2.332 132 V HA -0.357 3.756 4.120 -0.011 0.000 0.248 132 V C 2.314 178.305 176.094 -0.171 0.000 1.055 132 V CA 2.173 64.403 62.300 -0.117 0.000 1.038 132 V CB -0.919 30.775 31.823 -0.215 0.000 0.651 132 V HN 0.473 nan 8.190 nan 0.000 0.450 133 Y N 0.294 120.601 120.300 0.010 0.000 2.293 133 Y HA -0.135 4.407 4.550 -0.012 0.000 0.291 133 Y C 2.445 178.317 175.900 -0.047 0.000 1.137 133 Y CA 1.264 59.364 58.100 -0.001 0.000 1.202 133 Y CB -0.540 37.926 38.460 0.010 0.000 0.990 133 Y HN 0.305 nan 8.280 nan 0.000 0.537 134 D N -0.082 120.357 120.400 0.064 0.000 2.144 134 D HA -0.114 4.520 4.640 -0.011 0.000 0.200 134 D C 2.144 178.372 176.300 -0.120 0.000 0.978 134 D CA 1.052 55.043 54.000 -0.015 0.000 0.833 134 D CB -0.358 40.431 40.800 -0.018 0.000 0.961 134 D HN 0.305 nan 8.370 nan 0.000 0.470 135 L N 0.745 121.806 121.223 -0.269 0.000 2.201 135 L HA -0.096 4.238 4.340 -0.011 0.000 0.212 135 L C 2.238 178.881 176.870 -0.379 0.000 1.105 135 L CA 0.873 55.394 54.840 -0.532 0.000 0.775 135 L CB -0.236 41.067 42.059 -1.259 0.000 0.913 135 L HN 0.001 nan 8.230 nan 0.000 0.440 136 E N 0.137 120.239 120.200 -0.163 0.000 2.047 136 E HA -0.180 4.163 4.350 -0.011 0.000 0.191 136 E C 1.790 178.383 176.600 -0.011 0.000 0.987 136 E CA 1.056 57.457 56.400 0.003 0.000 0.799 136 E CB -0.075 29.677 29.700 0.087 0.000 0.752 136 E HN 0.482 nan 8.360 nan 0.000 0.449 137 N N 0.673 119.365 118.700 -0.013 0.000 2.289 137 N HA -0.102 4.631 4.740 -0.011 0.000 0.184 137 N C 1.801 177.287 175.510 -0.041 0.000 1.016 137 N CA 0.886 53.930 53.050 -0.011 0.000 0.872 137 N CB 0.005 38.492 38.487 0.000 0.000 0.973 137 N HN 0.239 nan 8.380 nan 0.000 0.433 138 I N 0.052 120.572 120.570 -0.083 0.000 2.339 138 I HA -0.082 4.082 4.170 -0.011 0.000 0.245 138 I C 1.439 177.488 176.117 -0.114 0.000 1.096 138 I CA 0.811 62.045 61.300 -0.110 0.000 1.408 138 I CB 0.089 37.999 38.000 -0.149 0.000 1.092 138 I HN -0.037 nan 8.210 nan 0.000 0.423 139 L N 0.054 121.214 121.223 -0.105 0.000 2.640 139 L HA 0.358 4.691 4.340 -0.011 0.000 0.230 139 L C 1.290 178.146 176.870 -0.024 0.000 1.123 139 L CA -0.062 54.734 54.840 -0.074 0.000 0.900 139 L CB -0.222 41.804 42.059 -0.055 0.000 1.146 139 L HN 0.368 nan 8.230 nan 0.000 0.484 140 G N 1.389 110.181 108.800 -0.013 0.000 2.578 140 G HA2 -0.420 3.533 3.960 -0.011 0.000 0.284 140 G HA3 -0.420 3.533 3.960 -0.011 0.000 0.284 140 G C 0.734 175.652 174.900 0.029 0.000 1.283 140 G CA 0.607 45.712 45.100 0.009 0.000 0.944 140 G HN 0.365 nan 8.290 nan 0.000 0.558 141 K N 0.068 120.480 120.400 0.019 0.000 2.318 141 K HA -0.226 4.087 4.320 -0.011 0.000 0.204 141 K C 2.517 179.122 176.600 0.008 0.000 1.044 141 K CA 2.010 58.305 56.287 0.014 0.000 0.932 141 K CB -0.191 32.312 32.500 0.006 0.000 0.734 141 K HN 0.479 nan 8.250 nan 0.000 0.473 142 R N -0.293 120.214 120.500 0.013 0.000 2.189 142 R HA -0.018 4.316 4.340 -0.011 0.000 0.223 142 R C 0.416 176.709 176.300 -0.012 0.000 1.092 142 R CA 0.377 56.472 56.100 -0.009 0.000 0.989 142 R CB -0.127 30.163 30.300 -0.017 0.000 0.876 142 R HN 0.089 nan 8.270 nan 0.000 0.457 143 F N 0.834 120.717 119.950 -0.113 0.000 2.408 143 F HA 0.298 4.818 4.527 -0.012 0.000 0.344 143 F C -0.506 175.222 175.800 -0.120 0.000 1.112 143 F CA -0.877 57.041 58.000 -0.136 0.000 1.096 143 F CB 1.070 39.993 39.000 -0.129 0.000 1.129 143 F HN -0.397 nan 8.300 nan 0.000 0.486 144 V N 5.333 124.604 119.914 -1.072 0.000 2.577 144 V HA 0.552 4.666 4.120 -0.011 0.000 0.303 144 V C 0.226 175.550 176.094 -1.283 0.000 1.042 144 V CA -0.849 60.943 62.300 -0.848 0.000 0.872 144 V CB 1.371 32.931 31.823 -0.439 0.000 0.998 144 V HN 0.988 nan 8.190 nan 0.000 0.423 145 G N 2.321 110.645 108.800 -0.795 0.000 2.395 145 G HA2 0.655 4.608 3.960 -0.011 0.000 0.283 145 G HA3 0.655 4.608 3.960 -0.011 0.000 0.283 145 G C -0.019 174.771 174.900 -0.183 0.000 1.178 145 G CA 0.064 44.938 45.100 -0.377 0.000 0.837 145 G HN 1.149 nan 8.290 nan 0.000 0.518 146 G N -0.247 108.501 108.800 -0.087 0.000 2.696 146 G HA2 0.606 4.560 3.960 -0.011 0.000 0.295 146 G HA3 0.606 4.560 3.960 -0.011 0.000 0.295 146 G C -1.675 173.233 174.900 0.014 0.000 1.398 146 G CA -0.634 44.455 45.100 -0.019 0.000 0.920 146 G HN 0.877 nan 8.290 nan 0.000 0.492 147 H N 1.755 120.702 119.070 -0.206 0.000 3.287 147 H HA 0.344 4.894 4.556 -0.011 0.000 0.329 147 H C -2.892 172.249 175.328 -0.313 0.000 1.130 147 H CA -1.596 54.330 56.048 -0.203 0.000 1.593 147 H CB 3.144 32.819 29.762 -0.145 0.000 1.916 147 H HN 0.381 nan 8.280 nan 0.000 0.503 148 P HA 0.115 nan 4.420 nan 0.000 0.281 148 P C -0.108 177.014 177.300 -0.297 0.000 1.252 148 P CA -0.551 62.313 63.100 -0.394 0.000 0.778 148 P CB 1.383 32.926 31.700 -0.261 0.000 0.895 149 I N 3.052 123.430 120.570 -0.320 0.000 2.206 149 I HA 0.497 4.660 4.170 -0.011 0.000 0.292 149 I C 0.759 176.858 176.117 -0.031 0.000 1.156 149 I CA -0.562 60.597 61.300 -0.236 0.000 1.356 149 I CB -1.182 36.704 38.000 -0.190 0.000 1.494 149 I HN 0.387 nan 8.210 nan 0.000 0.601 150 A N 2.670 125.515 122.820 0.041 0.000 2.581 150 A HA 0.904 5.217 4.320 -0.011 0.000 0.290 150 A C 0.147 177.807 177.584 0.127 0.000 1.119 150 A CA -0.094 51.979 52.037 0.061 0.000 0.670 150 A CB 1.042 20.053 19.000 0.019 0.000 1.280 150 A HN 1.001 nan 8.150 nan 0.000 0.425 151 G N -1.098 107.781 108.800 0.131 0.000 2.642 151 G HA2 0.421 4.374 3.960 -0.011 0.000 0.231 151 G HA3 0.421 4.374 3.960 -0.011 0.000 0.231 151 G C 0.286 175.349 174.900 0.272 0.000 1.338 151 G CA 0.531 45.844 45.100 0.355 0.000 0.883 151 G HN 2.772 nan 8.290 nan 0.000 0.570 152 T N -3.914 110.775 114.554 0.225 0.000 2.591 152 T HA 0.665 5.008 4.350 -0.011 0.000 0.274 152 T C 0.751 175.413 174.700 -0.063 0.000 0.945 152 T CA 0.615 62.725 62.100 0.018 0.000 1.087 152 T CB 1.341 70.157 68.868 -0.087 0.000 1.416 152 T HN 0.970 nan 8.240 nan 0.000 0.514 153 E N 0.077 120.195 120.200 -0.136 0.000 2.489 153 E HA 0.267 4.610 4.350 -0.011 0.000 0.193 153 E C 0.194 176.620 176.600 -0.290 0.000 1.057 153 E CA -0.225 56.108 56.400 -0.113 0.000 0.866 153 E CB -0.170 29.470 29.700 -0.101 0.000 0.916 153 E HN 0.224 nan 8.360 nan 0.000 0.500 154 K N 1.370 121.406 120.400 -0.607 0.000 2.380 154 K HA 0.250 4.563 4.320 -0.011 0.000 0.267 154 K C 0.369 176.533 176.600 -0.726 0.000 0.990 154 K CA 0.076 55.859 56.287 -0.840 0.000 0.946 154 K CB 0.736 32.557 32.500 -1.132 0.000 0.937 154 K HN 0.286 nan 8.250 nan 0.000 0.491 155 S N -1.361 114.096 115.700 -0.406 0.000 2.564 155 S HA 0.790 5.254 4.470 -0.011 0.000 0.274 155 S C -0.234 174.443 174.600 0.128 0.000 1.124 155 S CA -0.227 57.944 58.200 -0.048 0.000 0.869 155 S CB 2.018 65.223 63.200 0.008 0.000 1.105 155 S HN 0.961 nan 8.310 nan 0.000 0.472 156 G N 0.061 109.007 108.800 0.244 0.000 2.788 156 G HA2 0.044 3.998 3.960 -0.011 0.000 0.686 156 G HA3 0.044 3.998 3.960 -0.011 0.000 0.686 156 G C 0.250 175.343 174.900 0.322 0.000 1.147 156 G CA -0.192 45.066 45.100 0.264 0.000 0.755 156 G HN 1.953 nan 8.290 nan 0.000 0.634 157 V N -0.725 119.317 119.914 0.213 0.000 2.594 157 V HA -0.094 4.020 4.120 -0.011 0.000 0.253 157 V C 2.376 178.557 176.094 0.146 0.000 1.069 157 V CA 2.685 65.090 62.300 0.174 0.000 1.082 157 V CB -0.765 31.120 31.823 0.103 0.000 0.680 157 V HN 0.801 nan 8.190 nan 0.000 0.469 158 E N -0.107 120.148 120.200 0.093 0.000 2.265 158 E HA -0.147 4.196 4.350 -0.011 0.000 0.196 158 E C 1.688 178.205 176.600 -0.138 0.000 0.996 158 E CA 1.476 57.835 56.400 -0.068 0.000 0.832 158 E CB -0.564 29.021 29.700 -0.192 0.000 0.756 158 E HN 0.787 nan 8.360 nan 0.000 0.491 159 Y N 0.751 121.149 120.300 0.163 0.000 2.462 159 Y HA 0.162 4.706 4.550 -0.011 0.000 0.261 159 Y C 0.738 176.855 175.900 0.362 0.000 1.146 159 Y CA -0.177 58.054 58.100 0.218 0.000 1.283 159 Y CB 0.129 38.681 38.460 0.153 0.000 1.090 159 Y HN -0.082 nan 8.280 nan 0.000 0.526 160 S N 0.912 116.834 115.700 0.370 0.000 2.563 160 S HA 0.284 4.747 4.470 -0.011 0.000 0.284 160 S C -0.455 174.205 174.600 0.100 0.000 1.331 160 S CA -0.260 58.041 58.200 0.169 0.000 1.047 160 S CB 0.576 63.819 63.200 0.073 0.000 0.859 160 S HN 0.254 nan 8.310 nan 0.000 0.514 161 L N 1.460 122.682 121.223 -0.002 0.000 2.370 161 L HA 0.410 4.744 4.340 -0.011 0.000 0.266 161 L C 0.223 177.076 176.870 -0.027 0.000 1.002 161 L CA -0.910 53.935 54.840 0.008 0.000 0.818 161 L CB 2.019 44.097 42.059 0.031 0.000 1.325 161 L HN 0.855 nan 8.230 nan 0.000 0.418 162 D N -0.649 119.750 120.400 -0.002 0.000 2.340 162 D HA -0.072 4.561 4.640 -0.011 0.000 0.220 162 D C 0.536 176.848 176.300 0.021 0.000 1.039 162 D CA 0.221 54.224 54.000 0.005 0.000 0.866 162 D CB -0.157 40.644 40.800 0.001 0.000 0.913 162 D HN 0.567 nan 8.370 nan 0.000 0.523 163 N N -0.035 118.669 118.700 0.005 0.000 2.299 163 N HA 0.041 4.774 4.740 -0.011 0.000 0.246 163 N C 1.170 176.669 175.510 -0.018 0.000 1.254 163 N CA -0.452 52.610 53.050 0.021 0.000 0.879 163 N CB -0.333 38.167 38.487 0.022 0.000 1.214 163 N HN 0.043 nan 8.380 nan 0.000 0.510 164 L N -0.325 120.815 121.223 -0.138 0.000 2.079 164 L HA -0.109 4.224 4.340 -0.011 0.000 0.210 164 L C 0.642 177.323 176.870 -0.314 0.000 1.081 164 L CA 1.765 56.409 54.840 -0.326 0.000 0.752 164 L CB -0.160 41.469 42.059 -0.717 0.000 0.896 164 L HN 0.202 nan 8.230 nan 0.000 0.433 165 Y N -0.727 119.625 120.300 0.087 0.000 2.462 165 Y HA 0.099 4.642 4.550 -0.012 0.000 0.261 165 Y C 0.958 176.901 175.900 0.071 0.000 1.146 165 Y CA -0.643 57.515 58.100 0.096 0.000 1.283 165 Y CB -0.043 38.539 38.460 0.203 0.000 1.090 165 Y HN 0.140 nan 8.280 nan 0.000 0.526 166 E N 0.760 121.063 120.200 0.172 0.000 2.366 166 E HA 0.329 4.672 4.350 -0.011 0.000 0.266 166 E C 1.250 177.901 176.600 0.084 0.000 1.015 166 E CA 1.019 57.492 56.400 0.121 0.000 0.906 166 E CB 0.151 29.903 29.700 0.086 0.000 0.979 166 E HN 0.471 nan 8.360 nan 0.000 0.443 167 G N 3.823 112.668 108.800 0.074 0.000 2.179 167 G HA2 -0.236 3.718 3.960 -0.011 0.000 0.260 167 G HA3 -0.236 3.718 3.960 -0.011 0.000 0.260 167 G C -0.148 174.780 174.900 0.046 0.000 0.977 167 G CA 0.364 45.494 45.100 0.050 0.000 0.641 167 G HN 0.443 nan 8.290 nan 0.000 0.533 168 K N 0.725 121.163 120.400 0.063 0.000 2.123 168 K HA 0.469 4.782 4.320 -0.011 0.000 0.259 168 K C 0.563 177.168 176.600 0.008 0.000 0.960 168 K CA -0.707 55.606 56.287 0.044 0.000 0.872 168 K CB 1.273 33.814 32.500 0.069 0.000 1.079 168 K HN 0.306 nan 8.250 nan 0.000 0.440 169 K N 0.994 121.381 120.400 -0.021 0.000 2.401 169 K HA 0.193 4.507 4.320 -0.011 0.000 0.278 169 K C -0.250 176.252 176.600 -0.164 0.000 1.018 169 K CA -0.232 56.017 56.287 -0.063 0.000 0.981 169 K CB 0.559 33.043 32.500 -0.028 0.000 0.933 169 K HN 0.163 nan 8.250 nan 0.000 0.477 170 V N 4.916 124.695 119.914 -0.226 0.000 2.487 170 V HA 0.297 4.410 4.120 -0.011 0.000 0.298 170 V C -0.304 175.635 176.094 -0.258 0.000 1.028 170 V CA -0.958 61.092 62.300 -0.417 0.000 0.860 170 V CB 1.545 32.913 31.823 -0.758 0.000 0.991 170 V HN 0.579 nan 8.190 nan 0.000 0.427 171 I N 5.833 126.276 120.570 -0.212 0.000 2.321 171 I HA 0.460 4.623 4.170 -0.011 0.000 0.291 171 I C -0.147 175.978 176.117 0.013 0.000 0.998 171 I CA -0.289 61.011 61.300 0.000 0.000 1.227 171 I CB 1.326 39.440 38.000 0.190 0.000 1.368 171 I HN 0.393 nan 8.210 nan 0.000 0.466 172 L N 5.534 126.832 121.223 0.124 0.000 2.331 172 L HA 0.493 4.826 4.340 -0.011 0.000 0.275 172 L C 0.484 177.437 176.870 0.137 0.000 1.022 172 L CA -0.524 54.396 54.840 0.134 0.000 0.812 172 L CB 1.962 44.160 42.059 0.232 0.000 1.257 172 L HN 0.644 nan 8.230 nan 0.000 0.435 173 T N -0.948 113.606 114.554 0.000 0.000 3.378 173 T HA 0.370 4.713 4.350 -0.011 0.000 0.359 173 T C -2.341 172.291 174.700 -0.113 0.000 1.815 173 T CA -1.732 60.351 62.100 -0.028 0.000 1.509 173 T CB 0.176 69.015 68.868 -0.048 0.000 1.049 173 T HN 0.242 nan 8.240 nan 0.000 0.705 174 P HA 0.305 nan 4.420 nan 0.000 0.272 174 P C 0.121 177.345 177.300 -0.128 0.000 1.223 174 P CA 0.128 63.097 63.100 -0.219 0.000 0.784 174 P CB 1.176 32.637 31.700 -0.398 0.000 0.923 175 T N -2.298 112.206 114.554 -0.083 0.000 2.888 175 T HA 0.351 4.694 4.350 -0.011 0.000 0.288 175 T C 1.300 176.005 174.700 0.008 0.000 1.063 175 T CA -0.775 61.325 62.100 0.000 0.000 1.010 175 T CB 1.349 70.249 68.868 0.054 0.000 1.214 175 T HN 0.415 nan 8.240 nan 0.000 0.533 176 K N 0.613 121.041 120.400 0.047 0.000 2.173 176 K HA -0.142 4.172 4.320 -0.011 0.000 0.207 176 K C 1.659 178.277 176.600 0.030 0.000 1.046 176 K CA 1.516 57.823 56.287 0.034 0.000 0.929 176 K CB -0.301 32.226 32.500 0.046 0.000 0.720 176 K HN 0.546 nan 8.250 nan 0.000 0.453 177 K N 0.757 121.187 120.400 0.049 0.000 2.426 177 K HA 0.062 4.376 4.320 -0.011 0.000 0.193 177 K C -0.225 176.387 176.600 0.020 0.000 1.028 177 K CA 0.309 56.622 56.287 0.043 0.000 1.047 177 K CB 0.339 32.882 32.500 0.072 0.000 0.821 177 K HN 0.159 nan 8.250 nan 0.000 0.513 178 T N 1.960 116.512 114.554 -0.003 0.000 2.870 178 T HA -0.043 4.301 4.350 -0.011 0.000 0.300 178 T C -0.155 174.525 174.700 -0.033 0.000 0.989 178 T CA -0.260 61.820 62.100 -0.033 0.000 1.139 178 T CB 0.746 69.566 68.868 -0.080 0.000 0.920 178 T HN 0.074 nan 8.240 nan 0.000 0.537 179 D N 2.161 122.542 120.400 -0.032 0.000 2.358 179 D HA 0.077 4.710 4.640 -0.011 0.000 0.258 179 D C 0.890 177.172 176.300 -0.029 0.000 1.223 179 D CA -0.269 53.717 54.000 -0.023 0.000 0.886 179 D CB 0.992 41.780 40.800 -0.020 0.000 1.120 179 D HN 0.241 nan 8.370 nan 0.000 0.482 180 K N 3.043 123.431 120.400 -0.019 0.000 2.057 180 K HA -0.126 4.187 4.320 -0.011 0.000 0.207 180 K C 1.771 178.371 176.600 -0.000 0.000 1.049 180 K CA 1.359 57.637 56.287 -0.015 0.000 0.931 180 K CB 0.089 32.586 32.500 -0.004 0.000 0.714 180 K HN 0.380 nan 8.250 nan 0.000 0.440 181 K N -0.154 120.249 120.400 0.004 0.000 2.097 181 K HA -0.045 4.269 4.320 -0.011 0.000 0.205 181 K C 2.072 178.681 176.600 0.016 0.000 1.050 181 K CA 1.143 57.438 56.287 0.014 0.000 0.938 181 K CB -0.010 32.499 32.500 0.015 0.000 0.718 181 K HN 0.062 nan 8.250 nan 0.000 0.442 182 R N 0.456 120.957 120.500 0.001 0.000 2.092 182 R HA -0.104 4.230 4.340 -0.011 0.000 0.231 182 R C 2.313 178.611 176.300 -0.003 0.000 1.119 182 R CA 0.913 57.010 56.100 -0.005 0.000 0.970 182 R CB -0.474 29.799 30.300 -0.044 0.000 0.864 182 R HN 0.128 nan 8.270 nan 0.000 0.440 183 L N 1.967 123.180 121.223 -0.016 0.000 1.989 183 L HA -0.185 4.149 4.340 -0.011 0.000 0.211 183 L C 1.855 178.764 176.870 0.066 0.000 1.071 183 L CA 1.867 56.708 54.840 0.001 0.000 0.749 183 L CB -0.410 41.625 42.059 -0.040 0.000 0.890 183 L HN -0.028 nan 8.230 nan 0.000 0.431 184 K N -0.690 119.746 120.400 0.059 0.000 2.044 184 K HA -0.238 4.075 4.320 -0.011 0.000 0.210 184 K C 2.088 178.728 176.600 0.067 0.000 1.049 184 K CA 1.934 58.264 56.287 0.072 0.000 0.927 184 K CB -0.715 31.816 32.500 0.051 0.000 0.713 184 K HN 0.334 nan 8.250 nan 0.000 0.443 185 L N 1.142 122.400 121.223 0.059 0.000 2.017 185 L HA -0.150 4.183 4.340 -0.011 0.000 0.208 185 L C 2.135 179.048 176.870 0.071 0.000 1.073 185 L CA 1.421 56.294 54.840 0.055 0.000 0.745 185 L CB -0.397 41.709 42.059 0.077 0.000 0.894 185 L HN -0.102 nan 8.230 nan 0.000 0.432 186 V N 0.356 120.341 119.914 0.117 0.000 2.287 186 V HA -0.363 3.750 4.120 -0.011 0.000 0.248 186 V C 2.707 178.903 176.094 0.170 0.000 1.053 186 V CA 2.326 64.706 62.300 0.134 0.000 1.027 186 V CB -0.811 31.067 31.823 0.091 0.000 0.646 186 V HN 0.620 nan 8.190 nan 0.000 0.447 187 K N 0.256 120.776 120.400 0.200 0.000 2.032 187 K HA -0.284 4.029 4.320 -0.011 0.000 0.209 187 K C 2.318 179.016 176.600 0.163 0.000 1.048 187 K CA 1.989 58.414 56.287 0.229 0.000 0.927 187 K CB -0.213 32.403 32.500 0.192 0.000 0.712 187 K HN 0.252 nan 8.250 nan 0.000 0.441 188 R N 0.897 121.449 120.500 0.087 0.000 2.081 188 R HA -0.073 4.261 4.340 -0.011 0.000 0.235 188 R C 1.943 178.238 176.300 -0.009 0.000 1.131 188 R CA 1.760 57.881 56.100 0.035 0.000 0.960 188 R CB -0.899 29.407 30.300 0.009 0.000 0.856 188 R HN 0.160 nan 8.270 nan 0.000 0.436 189 V N -0.511 119.353 119.914 -0.082 0.000 2.295 189 V HA -0.249 3.864 4.120 -0.011 0.000 0.246 189 V C 1.991 177.997 176.094 -0.147 0.000 1.049 189 V CA 2.057 64.225 62.300 -0.219 0.000 1.024 189 V CB -0.668 30.916 31.823 -0.397 0.000 0.648 189 V HN 0.424 nan 8.190 nan 0.000 0.447 190 W N 0.254 121.548 121.300 -0.010 0.000 2.363 190 W HA -0.155 4.500 4.660 -0.008 0.000 0.296 190 W C 2.547 179.046 176.519 -0.033 0.000 1.212 190 W CA 1.296 58.618 57.345 -0.037 0.000 1.260 190 W CB -0.110 29.324 29.460 -0.043 0.000 1.131 190 W HN 0.253 nan 8.180 nan 0.000 0.530 191 E N -0.054 120.267 120.200 0.202 0.000 2.152 191 E HA -0.191 4.153 4.350 -0.011 0.000 0.192 191 E C 1.566 178.206 176.600 0.067 0.000 0.983 191 E CA 1.254 57.723 56.400 0.114 0.000 0.818 191 E CB -0.208 29.537 29.700 0.076 0.000 0.758 191 E HN 0.142 nan 8.360 nan 0.000 0.467 192 D N 0.011 120.425 120.400 0.023 0.000 2.133 192 D HA -0.155 4.478 4.640 -0.011 0.000 0.195 192 D C 1.836 178.133 176.300 -0.005 0.000 0.997 192 D CA 1.412 55.400 54.000 -0.019 0.000 0.840 192 D CB -0.040 40.707 40.800 -0.088 0.000 0.947 192 D HN 0.205 nan 8.370 nan 0.000 0.452 193 V N -3.603 116.320 119.914 0.016 0.000 3.577 193 V HA 0.537 4.650 4.120 -0.011 0.000 0.294 193 V C 1.304 177.496 176.094 0.165 0.000 1.317 193 V CA 0.710 63.047 62.300 0.062 0.000 1.169 193 V CB 0.151 31.985 31.823 0.019 0.000 1.011 193 V HN 0.259 nan 8.190 nan 0.000 0.426 194 G N -0.888 107.997 108.800 0.142 0.000 2.201 194 G HA2 -0.098 3.856 3.960 -0.011 0.000 0.212 194 G HA3 -0.098 3.856 3.960 -0.011 0.000 0.212 194 G C 0.588 175.576 174.900 0.146 0.000 0.994 194 G CA -0.177 45.004 45.100 0.136 0.000 0.644 194 G HN 1.381 nan 8.290 nan 0.000 0.508 195 G N -0.524 108.388 108.800 0.185 0.000 2.503 195 G HA2 0.580 4.533 3.960 -0.011 0.000 0.257 195 G HA3 0.580 4.533 3.960 -0.011 0.000 0.257 195 G C -0.146 174.796 174.900 0.070 0.000 1.214 195 G CA 0.178 45.359 45.100 0.136 0.000 0.839 195 G HN 0.966 nan 8.290 nan 0.000 0.559 196 V N 2.307 122.230 119.914 0.013 0.000 2.293 196 V HA 0.188 4.301 4.120 -0.011 0.000 0.275 196 V C 0.246 176.310 176.094 -0.051 0.000 1.021 196 V CA -0.667 61.629 62.300 -0.008 0.000 0.815 196 V CB 1.081 32.901 31.823 -0.005 0.000 1.025 196 V HN 0.495 nan 8.190 nan 0.000 0.448 197 V N 6.111 125.992 119.914 -0.056 0.000 2.555 197 V HA 0.376 4.489 4.120 -0.011 0.000 0.286 197 V C 0.361 176.345 176.094 -0.183 0.000 1.044 197 V CA -0.101 62.136 62.300 -0.104 0.000 1.026 197 V CB 1.110 32.901 31.823 -0.054 0.000 0.981 197 V HN 1.062 nan 8.190 nan 0.000 0.480 198 E N 3.905 124.001 120.200 -0.174 0.000 2.416 198 E HA 0.597 4.940 4.350 -0.011 0.000 0.273 198 E C -1.982 174.569 176.600 -0.082 0.000 0.935 198 E CA -0.973 55.297 56.400 -0.215 0.000 0.784 198 E CB 1.877 31.532 29.700 -0.075 0.000 1.301 198 E HN 0.392 nan 8.360 nan 0.000 0.454 199 Y N 0.373 120.700 120.300 0.046 0.000 2.409 199 Y HA 0.589 5.132 4.550 -0.012 0.000 0.339 199 Y C 0.197 176.147 175.900 0.084 0.000 1.033 199 Y CA -1.125 57.009 58.100 0.056 0.000 1.094 199 Y CB 1.883 40.369 38.460 0.042 0.000 1.210 199 Y HN 0.420 nan 8.280 nan 0.000 0.456 200 M N 1.384 121.156 119.600 0.286 0.000 2.531 200 M HA 0.380 4.853 4.480 -0.011 0.000 0.286 200 M C -0.455 175.955 176.300 0.183 0.000 1.232 200 M CA -1.001 54.437 55.300 0.229 0.000 0.877 200 M CB 2.710 35.482 32.600 0.286 0.000 1.726 200 M HN 0.687 nan 8.290 nan 0.000 0.463 201 S N 0.541 116.336 115.700 0.158 0.000 2.593 201 S HA 0.285 4.748 4.470 -0.011 0.000 0.269 201 S C -2.248 172.445 174.600 0.155 0.000 1.334 201 S CA -0.836 57.441 58.200 0.129 0.000 1.015 201 S CB 0.459 63.741 63.200 0.136 0.000 0.912 201 S HN 0.443 nan 8.310 nan 0.000 0.541 202 P HA -0.128 nan 4.420 nan 0.000 0.216 202 P C 0.990 178.412 177.300 0.203 0.000 1.154 202 P CA 1.474 64.614 63.100 0.067 0.000 0.865 202 P CB 0.018 31.646 31.700 -0.120 0.000 0.789 203 E N -1.233 119.103 120.200 0.227 0.000 2.076 203 E HA -0.099 4.244 4.350 -0.011 0.000 0.190 203 E C 1.832 178.575 176.600 0.238 0.000 0.979 203 E CA 0.560 57.098 56.400 0.230 0.000 0.807 203 E CB -1.036 28.779 29.700 0.192 0.000 0.761 203 E HN 0.100 nan 8.360 nan 0.000 0.454 204 L N 0.764 122.118 121.223 0.218 0.000 2.056 204 L HA -0.162 4.171 4.340 -0.011 0.000 0.207 204 L C 2.295 179.331 176.870 0.276 0.000 1.078 204 L CA 1.849 56.819 54.840 0.217 0.000 0.749 204 L CB -0.584 41.572 42.059 0.162 0.000 0.901 204 L HN 0.294 nan 8.230 nan 0.000 0.433 205 H N -0.501 118.706 119.070 0.228 0.000 2.353 205 H HA -0.202 4.349 4.556 -0.009 0.000 0.298 205 H C 1.432 176.966 175.328 0.345 0.000 1.103 205 H CA 2.244 58.490 56.048 0.330 0.000 1.293 205 H CB 0.021 29.967 29.762 0.307 0.000 1.372 205 H HN 0.408 nan 8.280 nan 0.000 0.501 206 D N -0.695 119.966 120.400 0.436 0.000 2.234 206 D HA -0.097 4.536 4.640 -0.011 0.000 0.205 206 D C 1.977 178.409 176.300 0.221 0.000 0.962 206 D CA 0.553 54.773 54.000 0.368 0.000 0.855 206 D CB -0.459 40.543 40.800 0.338 0.000 0.951 206 D HN 0.441 nan 8.370 nan 0.000 0.500 207 Y N 1.188 121.545 120.300 0.095 0.000 2.130 207 Y HA -0.180 4.359 4.550 -0.018 0.000 0.287 207 Y C 2.119 177.978 175.900 -0.069 0.000 1.124 207 Y CA 1.229 59.348 58.100 0.031 0.000 1.118 207 Y CB -0.510 37.967 38.460 0.028 0.000 0.994 207 Y HN -0.218 nan 8.280 nan 0.000 0.497 208 V N 0.125 119.941 119.914 -0.164 0.000 2.255 208 V HA -0.327 3.787 4.120 -0.011 0.000 0.247 208 V C 2.180 177.860 176.094 -0.689 0.000 1.051 208 V CA 2.379 64.386 62.300 -0.488 0.000 1.018 208 V CB -0.974 30.523 31.823 -0.544 0.000 0.641 208 V HN 0.385 nan 8.190 nan 0.000 0.445 209 F N 1.144 120.882 119.950 -0.354 0.000 2.407 209 F HA 0.082 4.607 4.527 -0.005 0.000 0.299 209 F C 2.312 177.705 175.800 -0.678 0.000 1.097 209 F CA 0.976 58.705 58.000 -0.451 0.000 1.422 209 F CB -1.262 37.472 39.000 -0.444 0.000 1.067 209 F HN 0.182 nan 8.300 nan 0.000 0.539 210 G N 0.153 108.725 108.800 -0.380 0.000 2.440 210 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.218 210 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.218 210 G C 1.747 176.557 174.900 -0.151 0.000 1.154 210 G CA 1.412 46.398 45.100 -0.189 0.000 0.767 210 G HN 0.267 nan 8.290 nan 0.000 0.552 211 V N 0.766 120.497 119.914 -0.305 0.000 2.346 211 V HA -0.087 4.026 4.120 -0.011 0.000 0.244 211 V C 2.937 178.942 176.094 -0.150 0.000 1.037 211 V CA 1.628 63.784 62.300 -0.239 0.000 1.029 211 V CB -0.028 31.572 31.823 -0.373 0.000 0.663 211 V HN 0.399 nan 8.190 nan 0.000 0.454 212 V N -3.124 116.676 119.914 -0.189 0.000 3.608 212 V HA 0.184 4.297 4.120 -0.011 0.000 0.269 212 V C 1.705 177.824 176.094 0.041 0.000 1.245 212 V CA 1.664 63.906 62.300 -0.098 0.000 1.138 212 V CB 0.583 32.305 31.823 -0.167 0.000 0.841 212 V HN 0.416 nan 8.190 nan 0.000 0.451 213 S N -0.456 115.311 115.700 0.111 0.000 3.313 213 S HA 0.138 4.601 4.470 -0.011 0.000 0.247 213 S C 1.722 176.647 174.600 0.542 0.000 1.058 213 S CA 0.665 59.082 58.200 0.361 0.000 0.794 213 S CB -0.324 63.175 63.200 0.498 0.000 0.842 213 S HN 0.727 nan 8.310 nan 0.000 0.526 214 H N 0.944 120.257 119.070 0.406 0.000 2.357 214 H HA 0.021 4.571 4.556 -0.009 0.000 0.301 214 H C 2.169 177.749 175.328 0.421 0.000 1.082 214 H CA 1.376 57.739 56.048 0.525 0.000 1.342 214 H CB -0.063 29.997 29.762 0.497 0.000 1.389 214 H HN 0.280 nan 8.280 nan 0.000 0.511 215 L N 1.776 123.178 121.223 0.299 0.000 2.017 215 L HA -0.039 4.294 4.340 -0.011 0.000 0.208 215 L C -0.981 175.869 176.870 -0.034 0.000 1.073 215 L CA 1.635 56.527 54.840 0.087 0.000 0.745 215 L CB -0.954 41.095 42.059 -0.017 0.000 0.894 215 L HN 0.044 nan 8.230 nan 0.000 0.432 216 P HA -0.145 nan 4.420 nan 0.000 0.216 216 P C 1.034 178.187 177.300 -0.245 0.000 1.150 216 P CA 1.725 64.729 63.100 -0.159 0.000 0.837 216 P CB -0.100 31.526 31.700 -0.123 0.000 0.786 217 H N -0.839 118.102 119.070 -0.215 0.000 2.326 217 H HA -0.003 4.546 4.556 -0.012 0.000 0.301 217 H C 2.025 177.247 175.328 -0.176 0.000 1.081 217 H CA 1.705 57.465 56.048 -0.480 0.000 1.334 217 H CB -0.861 28.336 29.762 -0.943 0.000 1.385 217 H HN 0.006 nan 8.280 nan 0.000 0.504 218 A N 0.284 123.300 122.820 0.327 0.000 1.908 218 A HA -0.177 4.136 4.320 -0.011 0.000 0.218 218 A C 2.578 180.171 177.584 0.015 0.000 1.181 218 A CA 1.861 54.035 52.037 0.229 0.000 0.627 218 A CB -0.945 18.028 19.000 -0.044 0.000 0.818 218 A HN 0.260 nan 8.150 nan 0.000 0.445 219 V N -0.324 119.490 119.914 -0.167 0.000 2.295 219 V HA -0.239 3.874 4.120 -0.011 0.000 0.246 219 V C 3.075 179.070 176.094 -0.166 0.000 1.049 219 V CA 1.969 64.118 62.300 -0.253 0.000 1.024 219 V CB -1.197 30.363 31.823 -0.439 0.000 0.648 219 V HN 0.636 nan 8.190 nan 0.000 0.447 220 A N -0.368 122.298 122.820 -0.258 0.000 1.908 220 A HA -0.205 4.108 4.320 -0.011 0.000 0.218 220 A C 2.024 179.490 177.584 -0.197 0.000 1.181 220 A CA 1.988 53.843 52.037 -0.304 0.000 0.627 220 A CB -0.750 17.937 19.000 -0.522 0.000 0.818 220 A HN 0.464 nan 8.150 nan 0.000 0.445 221 F N 0.203 120.121 119.950 -0.054 0.000 2.102 221 F HA -0.110 4.411 4.527 -0.011 0.000 0.298 221 F C 2.840 178.669 175.800 0.048 0.000 1.105 221 F CA 1.020 59.028 58.000 0.013 0.000 1.239 221 F CB -0.859 38.173 39.000 0.054 0.000 0.991 221 F HN 0.252 nan 8.300 nan 0.000 0.474 222 A N -0.057 122.894 122.820 0.218 0.000 1.933 222 A HA -0.119 4.194 4.320 -0.011 0.000 0.218 222 A C 2.293 179.970 177.584 0.155 0.000 1.175 222 A CA 1.255 53.387 52.037 0.160 0.000 0.628 222 A CB -1.077 17.983 19.000 0.100 0.000 0.814 222 A HN 0.395 nan 8.150 nan 0.000 0.444 223 L N -0.556 120.748 121.223 0.135 0.000 1.989 223 L HA -0.198 4.136 4.340 -0.011 0.000 0.211 223 L C 2.600 179.696 176.870 0.378 0.000 1.071 223 L CA 1.469 56.436 54.840 0.211 0.000 0.749 223 L CB -0.484 41.682 42.059 0.178 0.000 0.890 223 L HN 0.277 nan 8.230 nan 0.000 0.431 224 V N -0.143 120.011 119.914 0.400 0.000 2.287 224 V HA -0.373 3.740 4.120 -0.011 0.000 0.248 224 V C 2.097 178.415 176.094 0.373 0.000 1.053 224 V CA 2.330 64.977 62.300 0.577 0.000 1.027 224 V CB -0.599 31.500 31.823 0.460 0.000 0.646 224 V HN 0.530 nan 8.190 nan 0.000 0.447 225 D N -0.518 120.042 120.400 0.268 0.000 2.218 225 D HA -0.157 4.476 4.640 -0.011 0.000 0.204 225 D C 2.078 178.402 176.300 0.039 0.000 0.976 225 D CA 1.535 55.659 54.000 0.206 0.000 0.853 225 D CB -0.021 40.907 40.800 0.212 0.000 0.939 225 D HN 0.451 nan 8.370 nan 0.000 0.481 226 T N -0.023 114.505 114.554 -0.043 0.000 2.684 226 T HA -0.158 4.185 4.350 -0.011 0.000 0.267 226 T C 1.687 176.069 174.700 -0.529 0.000 1.036 226 T CA 0.876 62.746 62.100 -0.382 0.000 1.148 226 T CB -0.238 68.541 68.868 -0.148 0.000 0.863 226 T HN 0.104 nan 8.240 nan 0.000 0.436 227 L N 0.288 121.283 121.223 -0.379 0.000 2.291 227 L HA 0.129 4.463 4.340 -0.011 0.000 0.214 227 L C 2.172 178.814 176.870 -0.379 0.000 1.120 227 L CA 0.936 55.414 54.840 -0.603 0.000 0.799 227 L CB -0.745 40.565 42.059 -1.250 0.000 0.925 227 L HN 0.311 nan 8.230 nan 0.000 0.446 228 I N -0.623 119.924 120.570 -0.038 0.000 2.127 228 I HA -0.339 3.824 4.170 -0.011 0.000 0.241 228 I C 2.471 178.625 176.117 0.063 0.000 1.075 228 I CA 1.785 63.195 61.300 0.183 0.000 1.334 228 I CB -0.471 37.674 38.000 0.242 0.000 1.040 228 I HN 0.466 nan 8.210 nan 0.000 0.405 229 H N -0.647 118.460 119.070 0.061 0.000 2.544 229 H HA 0.153 4.702 4.556 -0.012 0.000 0.269 229 H C 1.691 177.026 175.328 0.013 0.000 0.970 229 H CA 0.574 56.645 56.048 0.039 0.000 1.219 229 H CB -0.338 29.447 29.762 0.039 0.000 1.421 229 H HN 0.261 nan 8.280 nan 0.000 0.555 230 M N 0.203 119.752 119.600 -0.085 0.000 2.428 230 M HA 0.180 4.653 4.480 -0.011 0.000 0.239 230 M C 0.194 176.463 176.300 -0.052 0.000 1.121 230 M CA -0.121 55.156 55.300 -0.038 0.000 1.019 230 M CB 0.553 33.085 32.600 -0.114 0.000 1.485 230 M HN 0.059 nan 8.290 nan 0.000 0.484 231 S N 0.996 116.667 115.700 -0.048 0.000 2.603 231 S HA 0.370 4.833 4.470 -0.011 0.000 0.268 231 S C 0.518 175.137 174.600 0.031 0.000 1.317 231 S CA -0.382 57.812 58.200 -0.008 0.000 1.012 231 S CB 0.971 64.188 63.200 0.028 0.000 0.926 231 S HN 0.470 nan 8.310 nan 0.000 0.539 232 T N -0.631 113.943 114.554 0.033 0.000 2.742 232 T HA 0.530 4.874 4.350 -0.011 0.000 0.282 232 T C -2.379 172.345 174.700 0.040 0.000 1.025 232 T CA -1.523 60.599 62.100 0.037 0.000 1.020 232 T CB 0.436 69.321 68.868 0.028 0.000 1.317 232 T HN 0.229 nan 8.240 nan 0.000 0.538 233 P HA 0.030 nan 4.420 nan 0.000 0.221 233 P C 1.379 178.697 177.300 0.030 0.000 1.150 233 P CA 1.038 64.157 63.100 0.032 0.000 0.800 233 P CB 0.043 31.759 31.700 0.026 0.000 0.787 234 E N -0.097 120.121 120.200 0.029 0.000 2.047 234 E HA -0.089 4.254 4.350 -0.011 0.000 0.191 234 E C 0.486 177.111 176.600 0.041 0.000 0.987 234 E CA 0.796 57.214 56.400 0.030 0.000 0.799 234 E CB -0.442 29.272 29.700 0.023 0.000 0.752 234 E HN 0.074 nan 8.360 nan 0.000 0.449 235 V N 1.662 121.603 119.914 0.045 0.000 2.357 235 V HA 0.275 4.388 4.120 -0.011 0.000 0.281 235 V C -1.679 174.454 176.094 0.066 0.000 1.015 235 V CA -0.810 61.529 62.300 0.065 0.000 0.827 235 V CB 1.291 33.140 31.823 0.044 0.000 1.018 235 V HN 0.253 nan 8.190 nan 0.000 0.432 236 D N 5.355 125.803 120.400 0.081 0.000 2.428 236 D HA 0.303 4.936 4.640 -0.011 0.000 0.221 236 D C 1.105 177.431 176.300 0.043 0.000 1.123 236 D CA -0.192 53.847 54.000 0.066 0.000 0.869 236 D CB 1.262 42.099 40.800 0.061 0.000 1.032 236 D HN 0.572 nan 8.370 nan 0.000 0.506 237 L N 2.721 123.923 121.223 -0.036 0.000 2.265 237 L HA -0.119 4.214 4.340 -0.011 0.000 0.215 237 L C 1.494 178.214 176.870 -0.249 0.000 1.117 237 L CA 0.624 55.392 54.840 -0.119 0.000 0.782 237 L CB -0.303 41.551 42.059 -0.342 0.000 0.914 237 L HN 0.421 nan 8.230 nan 0.000 0.441 238 F N 0.164 120.040 119.950 -0.125 0.000 2.699 238 F HA -0.096 4.424 4.527 -0.011 0.000 0.298 238 F C 2.248 177.949 175.800 -0.165 0.000 1.154 238 F CA 0.794 58.715 58.000 -0.132 0.000 1.457 238 F CB -0.440 38.516 39.000 -0.074 0.000 1.106 238 F HN -0.048 nan 8.300 nan 0.000 0.585 239 K N -0.702 119.593 120.400 -0.175 0.000 2.283 239 K HA -0.097 4.216 4.320 -0.011 0.000 0.202 239 K C -0.160 176.086 176.600 -0.591 0.000 1.048 239 K CA 1.000 56.996 56.287 -0.485 0.000 0.948 239 K CB -0.127 31.843 32.500 -0.884 0.000 0.742 239 K HN 0.310 nan 8.250 nan 0.000 0.458 240 Y N 1.062 121.347 120.300 -0.026 0.000 2.602 240 Y HA 0.222 4.765 4.550 -0.012 0.000 0.373 240 Y C -2.191 173.688 175.900 -0.034 0.000 0.960 240 Y CA -2.216 55.861 58.100 -0.038 0.000 1.281 240 Y CB 0.325 38.744 38.460 -0.069 0.000 1.308 240 Y HN 0.075 nan 8.280 nan 0.000 0.595 241 P HA 0.361 nan 4.420 nan 0.000 0.304 241 P C 0.679 178.070 177.300 0.152 0.000 1.310 241 P CA -0.506 62.700 63.100 0.178 0.000 0.796 241 P CB 1.036 32.888 31.700 0.254 0.000 1.297 242 G N -0.927 107.969 108.800 0.161 0.000 2.390 242 G HA2 -0.168 3.785 3.960 -0.011 0.000 0.299 242 G HA3 -0.168 3.785 3.960 -0.011 0.000 0.299 242 G C 0.798 175.735 174.900 0.062 0.000 1.002 242 G CA 0.320 45.462 45.100 0.070 0.000 0.979 242 G HN 0.874 nan 8.290 nan 0.000 0.513 243 G N -1.687 107.166 108.800 0.088 0.000 3.189 243 G HA2 0.560 4.514 3.960 -0.011 0.000 0.225 243 G HA3 0.560 4.514 3.960 -0.011 0.000 0.225 243 G C 1.205 176.148 174.900 0.071 0.000 1.159 243 G CA 1.357 46.496 45.100 0.064 0.000 0.763 243 G HN 1.793 nan 8.290 nan 0.000 0.549 244 G N -0.289 108.552 108.800 0.069 0.000 3.110 244 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.205 244 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.205 244 G C 0.964 175.917 174.900 0.088 0.000 1.019 244 G CA 0.357 45.470 45.100 0.021 0.000 0.826 244 G HN 0.226 nan 8.290 nan 0.000 0.481 245 F N 1.989 121.967 119.950 0.046 0.000 2.202 245 F HA 0.144 4.664 4.527 -0.011 0.000 0.301 245 F C 2.319 178.139 175.800 0.033 0.000 1.082 245 F CA 2.513 60.557 58.000 0.072 0.000 1.313 245 F CB 0.040 39.060 39.000 0.034 0.000 1.024 245 F HN 0.211 nan 8.300 nan 0.000 0.495 246 K N -0.121 120.260 120.400 -0.031 0.000 2.007 246 K HA -0.159 4.155 4.320 -0.011 0.000 0.206 246 K C 1.718 178.185 176.600 -0.221 0.000 1.047 246 K CA 1.839 58.047 56.287 -0.132 0.000 0.937 246 K CB -0.333 32.151 32.500 -0.028 0.000 0.718 246 K HN 0.162 nan 8.250 nan 0.000 0.438 247 D N -0.613 119.620 120.400 -0.277 0.000 2.269 247 D HA -0.072 4.561 4.640 -0.011 0.000 0.208 247 D C 1.184 177.323 176.300 -0.268 0.000 0.963 247 D CA 0.645 54.460 54.000 -0.308 0.000 0.864 247 D CB 0.146 40.733 40.800 -0.356 0.000 0.936 247 D HN 0.076 nan 8.370 nan 0.000 0.505 248 F N -0.085 119.759 119.950 -0.178 0.000 2.502 248 F HA 0.050 4.571 4.527 -0.010 0.000 0.298 248 F C 2.080 177.691 175.800 -0.316 0.000 1.111 248 F CA 0.826 58.700 58.000 -0.210 0.000 1.445 248 F CB -0.604 38.305 39.000 -0.151 0.000 1.081 248 F HN -0.022 nan 8.300 nan 0.000 0.558 249 T N -3.929 110.475 114.554 -0.249 0.000 3.200 249 T HA 0.187 4.530 4.350 -0.011 0.000 0.284 249 T C 1.685 176.190 174.700 -0.325 0.000 1.009 249 T CA -0.402 61.471 62.100 -0.378 0.000 0.907 249 T CB -0.045 68.427 68.868 -0.661 0.000 1.120 249 T HN 0.124 nan 8.240 nan 0.000 0.534 250 R N 1.891 122.238 120.500 -0.255 0.000 2.119 250 R HA -0.097 4.236 4.340 -0.011 0.000 0.246 250 R C 2.197 178.343 176.300 -0.256 0.000 1.146 250 R CA 2.271 58.243 56.100 -0.214 0.000 0.962 250 R CB -0.568 29.629 30.300 -0.171 0.000 0.863 250 R HN 0.755 nan 8.270 nan 0.000 0.442 251 I N -2.342 118.015 120.570 -0.355 0.000 3.334 251 I HA 0.104 4.268 4.170 -0.011 0.000 0.282 251 I C 1.629 177.393 176.117 -0.588 0.000 1.313 251 I CA 1.025 62.047 61.300 -0.462 0.000 1.396 251 I CB -0.195 37.343 38.000 -0.771 0.000 1.054 251 I HN 0.039 nan 8.210 nan 0.000 0.495 252 A N 1.422 123.922 122.820 -0.533 0.000 2.235 252 A HA 0.073 4.387 4.320 -0.011 0.000 0.208 252 A C 1.826 179.364 177.584 -0.076 0.000 1.172 252 A CA 0.413 52.150 52.037 -0.501 0.000 0.786 252 A CB -0.376 18.456 19.000 -0.281 0.000 0.804 252 A HN 0.442 nan 8.150 nan 0.000 0.479 253 K N 0.256 120.598 120.400 -0.097 0.000 2.372 253 K HA 0.230 4.543 4.320 -0.011 0.000 0.200 253 K C 0.233 176.843 176.600 0.017 0.000 1.022 253 K CA -0.075 56.202 56.287 -0.017 0.000 1.125 253 K CB 0.528 32.985 32.500 -0.071 0.000 0.855 253 K HN 0.270 nan 8.250 nan 0.000 0.524 254 S N 1.191 116.924 115.700 0.054 0.000 2.589 254 S HA -0.032 4.431 4.470 -0.011 0.000 0.265 254 S C -0.108 174.670 174.600 0.297 0.000 1.342 254 S CA -0.478 57.820 58.200 0.164 0.000 1.005 254 S CB 0.576 63.850 63.200 0.124 0.000 0.909 254 S HN 0.258 nan 8.310 nan 0.000 0.555 255 D N 0.828 121.427 120.400 0.333 0.000 2.383 255 D HA 0.225 4.859 4.640 -0.011 0.000 0.252 255 D C -1.718 174.732 176.300 0.250 0.000 1.166 255 D CA -1.558 52.571 54.000 0.215 0.000 0.879 255 D CB 0.981 41.854 40.800 0.121 0.000 1.164 255 D HN 0.045 nan 8.370 nan 0.000 0.462 256 P HA -0.147 nan 4.420 nan 0.000 0.215 256 P C 1.323 178.635 177.300 0.020 0.000 1.153 256 P CA 0.659 63.796 63.100 0.063 0.000 0.853 256 P CB 0.188 31.902 31.700 0.022 0.000 0.788 257 I N -1.138 119.432 120.570 0.000 0.000 2.179 257 I HA -0.220 3.943 4.170 -0.011 0.000 0.242 257 I C 2.406 178.453 176.117 -0.117 0.000 1.088 257 I CA 1.680 62.953 61.300 -0.046 0.000 1.357 257 I CB -1.243 36.736 38.000 -0.034 0.000 1.051 257 I HN 0.063 nan 8.210 nan 0.000 0.409 258 M N 0.103 119.622 119.600 -0.135 0.000 2.082 258 M HA -0.284 4.189 4.480 -0.011 0.000 0.258 258 M C 2.436 178.401 176.300 -0.558 0.000 1.071 258 M CA 2.419 57.521 55.300 -0.329 0.000 1.103 258 M CB -0.386 32.026 32.600 -0.312 0.000 1.307 258 M HN 0.150 nan 8.290 nan 0.000 0.409 259 W N 0.201 121.338 121.300 -0.273 0.000 2.402 259 W HA -0.080 4.572 4.660 -0.012 0.000 0.286 259 W C 2.677 178.905 176.519 -0.485 0.000 1.221 259 W CA 0.830 57.875 57.345 -0.499 0.000 1.257 259 W CB -0.432 28.811 29.460 -0.362 0.000 1.120 259 W HN 0.278 nan 8.180 nan 0.000 0.551 260 R N 1.135 121.580 120.500 -0.093 0.000 2.083 260 R HA -0.172 4.161 4.340 -0.011 0.000 0.237 260 R C 1.237 177.482 176.300 -0.092 0.000 1.137 260 R CA 2.234 58.324 56.100 -0.018 0.000 0.951 260 R CB -0.914 29.375 30.300 -0.018 0.000 0.851 260 R HN 0.105 nan 8.270 nan 0.000 0.434 261 D N 0.205 120.480 120.400 -0.208 0.000 2.117 261 D HA -0.068 4.565 4.640 -0.011 0.000 0.198 261 D C 2.034 178.160 176.300 -0.290 0.000 0.982 261 D CA 1.074 54.932 54.000 -0.236 0.000 0.828 261 D CB -0.146 40.476 40.800 -0.298 0.000 0.967 261 D HN 0.266 nan 8.370 nan 0.000 0.464 262 I N 0.108 120.390 120.570 -0.480 0.000 2.142 262 I HA -0.271 3.892 4.170 -0.011 0.000 0.240 262 I C 1.980 177.935 176.117 -0.270 0.000 1.078 262 I CA 0.701 61.651 61.300 -0.583 0.000 1.343 262 I CB -0.196 37.128 38.000 -1.126 0.000 1.046 262 I HN -0.079 nan 8.210 nan 0.000 0.405 263 F N 0.882 120.765 119.950 -0.112 0.000 2.091 263 F HA -0.251 4.268 4.527 -0.013 0.000 0.299 263 F C 2.335 178.126 175.800 -0.014 0.000 1.103 263 F CA 1.471 59.470 58.000 -0.001 0.000 1.228 263 F CB -1.152 37.880 39.000 0.053 0.000 0.984 263 F HN -0.002 nan 8.300 nan 0.000 0.477 264 L N -0.899 120.407 121.223 0.139 0.000 2.095 264 L HA -0.131 4.203 4.340 -0.011 0.000 0.204 264 L C 2.381 179.270 176.870 0.031 0.000 1.080 264 L CA 1.327 56.208 54.840 0.069 0.000 0.759 264 L CB -0.662 41.413 42.059 0.028 0.000 0.914 264 L HN 0.041 nan 8.230 nan 0.000 0.439 265 E N 0.821 121.006 120.200 -0.025 0.000 2.150 265 E HA -0.216 4.127 4.350 -0.011 0.000 0.193 265 E C 1.451 178.066 176.600 0.025 0.000 0.985 265 E CA 1.108 57.484 56.400 -0.039 0.000 0.814 265 E CB -0.013 29.610 29.700 -0.128 0.000 0.752 265 E HN 0.360 nan 8.360 nan 0.000 0.466 266 N N -0.361 118.379 118.700 0.066 0.000 2.389 266 N HA 0.013 4.747 4.740 -0.011 0.000 0.260 266 N C 1.055 176.674 175.510 0.181 0.000 1.191 266 N CA 0.015 53.160 53.050 0.159 0.000 0.885 266 N CB 0.071 38.719 38.487 0.268 0.000 1.162 266 N HN 0.092 nan 8.380 nan 0.000 0.512 267 K N 0.444 120.925 120.400 0.134 0.000 2.063 267 K HA -0.186 4.128 4.320 -0.011 0.000 0.208 267 K C 1.031 177.701 176.600 0.118 0.000 1.048 267 K CA 1.610 57.973 56.287 0.126 0.000 0.928 267 K CB 0.062 32.614 32.500 0.087 0.000 0.713 267 K HN 0.075 nan 8.250 nan 0.000 0.442 268 E N 1.028 121.296 120.200 0.112 0.000 2.051 268 E HA -0.129 4.214 4.350 -0.011 0.000 0.192 268 E C 1.988 178.669 176.600 0.135 0.000 0.991 268 E CA 1.557 58.022 56.400 0.109 0.000 0.799 268 E CB -0.212 29.548 29.700 0.101 0.000 0.748 268 E HN 0.388 nan 8.360 nan 0.000 0.449 269 N N 0.283 119.083 118.700 0.167 0.000 2.166 269 N HA -0.118 4.615 4.740 -0.011 0.000 0.186 269 N C 1.865 177.472 175.510 0.161 0.000 1.019 269 N CA 1.013 54.172 53.050 0.181 0.000 0.856 269 N CB -0.153 38.455 38.487 0.202 0.000 0.993 269 N HN 0.030 nan 8.380 nan 0.000 0.426 270 V N 1.387 121.420 119.914 0.200 0.000 2.295 270 V HA -0.206 3.908 4.120 -0.011 0.000 0.246 270 V C 2.388 178.551 176.094 0.115 0.000 1.049 270 V CA 1.364 63.785 62.300 0.201 0.000 1.024 270 V CB -0.336 31.653 31.823 0.277 0.000 0.648 270 V HN 0.170 nan 8.190 nan 0.000 0.447 271 M N -0.154 119.505 119.600 0.098 0.000 2.175 271 M HA -0.127 4.347 4.480 -0.011 0.000 0.264 271 M C 2.110 178.461 176.300 0.085 0.000 1.063 271 M CA 1.745 57.087 55.300 0.072 0.000 1.119 271 M CB -0.673 31.965 32.600 0.062 0.000 1.377 271 M HN 0.232 nan 8.290 nan 0.000 0.415 272 K N -0.524 119.938 120.400 0.102 0.000 2.032 272 K HA -0.159 4.154 4.320 -0.011 0.000 0.209 272 K C 1.796 178.462 176.600 0.109 0.000 1.048 272 K CA 1.669 58.026 56.287 0.116 0.000 0.927 272 K CB -0.220 32.372 32.500 0.153 0.000 0.712 272 K HN 0.330 nan 8.250 nan 0.000 0.441 273 A N 1.081 123.952 122.820 0.085 0.000 1.930 273 A HA -0.082 4.231 4.320 -0.011 0.000 0.217 273 A C 2.072 179.716 177.584 0.100 0.000 1.175 273 A CA 1.227 53.297 52.037 0.055 0.000 0.627 273 A CB -0.435 18.567 19.000 0.004 0.000 0.815 273 A HN 0.364 nan 8.150 nan 0.000 0.443 274 I N -0.650 119.978 120.570 0.097 0.000 2.315 274 I HA -0.223 3.940 4.170 -0.011 0.000 0.248 274 I C 2.536 178.764 176.117 0.185 0.000 1.117 274 I CA 1.558 62.933 61.300 0.125 0.000 1.404 274 I CB -0.248 37.789 38.000 0.061 0.000 1.071 274 I HN 0.561 nan 8.210 nan 0.000 0.419 275 E N 1.269 121.546 120.200 0.128 0.000 2.058 275 E HA -0.232 4.111 4.350 -0.011 0.000 0.194 275 E C 2.254 178.922 176.600 0.113 0.000 0.997 275 E CA 1.635 58.101 56.400 0.109 0.000 0.801 275 E CB -0.296 29.454 29.700 0.085 0.000 0.746 275 E HN 0.489 nan 8.360 nan 0.000 0.450 276 G N 0.493 109.367 108.800 0.123 0.000 2.446 276 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.217 276 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.217 276 G C 1.392 176.373 174.900 0.135 0.000 1.168 276 G CA 0.827 45.996 45.100 0.114 0.000 0.771 276 G HN 0.431 nan 8.290 nan 0.000 0.551 277 F N 1.628 121.596 119.950 0.029 0.000 2.126 277 F HA -0.037 4.482 4.527 -0.013 0.000 0.299 277 F C 2.634 178.459 175.800 0.041 0.000 1.096 277 F CA 2.058 60.076 58.000 0.030 0.000 1.255 277 F CB -0.162 38.849 39.000 0.017 0.000 0.997 277 F HN 0.270 nan 8.300 nan 0.000 0.479 278 E N 0.220 120.462 120.200 0.070 0.000 2.118 278 E HA -0.237 4.106 4.350 -0.011 0.000 0.195 278 E C 2.114 178.662 176.600 -0.086 0.000 0.992 278 E CA 1.549 57.922 56.400 -0.045 0.000 0.804 278 E CB -0.153 29.588 29.700 0.069 0.000 0.741 278 E HN 0.485 nan 8.360 nan 0.000 0.458 279 K N 0.245 120.630 120.400 -0.025 0.000 2.097 279 K HA -0.035 4.278 4.320 -0.011 0.000 0.205 279 K C 2.395 178.996 176.600 0.001 0.000 1.050 279 K CA 0.941 57.223 56.287 -0.007 0.000 0.938 279 K CB -0.012 32.495 32.500 0.013 0.000 0.718 279 K HN -0.071 nan 8.250 nan 0.000 0.442 280 S N 1.510 117.189 115.700 -0.034 0.000 2.356 280 S HA -0.132 4.332 4.470 -0.011 0.000 0.223 280 S C 1.845 176.415 174.600 -0.051 0.000 1.032 280 S CA 0.989 59.198 58.200 0.015 0.000 1.005 280 S CB -0.218 62.965 63.200 -0.028 0.000 0.867 280 S HN 0.162 nan 8.310 nan 0.000 0.449 281 L N 2.764 123.777 121.223 -0.350 0.000 2.017 281 L HA -0.090 4.243 4.340 -0.011 0.000 0.208 281 L C 1.693 178.459 176.870 -0.174 0.000 1.073 281 L CA 1.702 56.332 54.840 -0.349 0.000 0.745 281 L CB -0.955 40.749 42.059 -0.592 0.000 0.894 281 L HN 0.150 nan 8.230 nan 0.000 0.432 282 N N -0.996 117.637 118.700 -0.111 0.000 2.137 282 N HA -0.271 4.463 4.740 -0.011 0.000 0.190 282 N C 1.891 177.407 175.510 0.010 0.000 1.017 282 N CA 1.747 54.771 53.050 -0.044 0.000 0.859 282 N CB -0.559 37.916 38.487 -0.019 0.000 1.002 282 N HN 0.648 nan 8.380 nan 0.000 0.428 283 H N -0.291 118.731 119.070 -0.081 0.000 2.357 283 H HA -0.050 4.494 4.556 -0.020 0.000 0.301 283 H C 2.050 177.263 175.328 -0.190 0.000 1.082 283 H CA 0.859 56.870 56.048 -0.061 0.000 1.342 283 H CB 0.018 29.812 29.762 0.055 0.000 1.389 283 H HN 0.077 nan 8.280 nan 0.000 0.511 284 L N 1.747 122.738 121.223 -0.387 0.000 2.017 284 L HA -0.149 4.184 4.340 -0.011 0.000 0.208 284 L C 2.189 178.835 176.870 -0.375 0.000 1.073 284 L CA 1.687 56.106 54.840 -0.701 0.000 0.745 284 L CB -0.520 41.132 42.059 -0.679 0.000 0.894 284 L HN 0.113 nan 8.230 nan 0.000 0.432 285 K N -0.302 119.965 120.400 -0.222 0.000 2.059 285 K HA -0.285 4.028 4.320 -0.011 0.000 0.212 285 K C 2.099 178.632 176.600 -0.113 0.000 1.050 285 K CA 2.106 58.310 56.287 -0.138 0.000 0.927 285 K CB -0.414 32.032 32.500 -0.089 0.000 0.714 285 K HN 0.570 nan 8.250 nan 0.000 0.447 286 E N 1.334 121.484 120.200 -0.084 0.000 2.051 286 E HA -0.217 4.126 4.350 -0.011 0.000 0.192 286 E C 2.060 178.620 176.600 -0.068 0.000 0.991 286 E CA 1.097 57.473 56.400 -0.039 0.000 0.799 286 E CB -0.087 29.633 29.700 0.033 0.000 0.748 286 E HN 0.259 nan 8.360 nan 0.000 0.449 287 L N 0.509 121.651 121.223 -0.135 0.000 2.043 287 L HA -0.239 4.094 4.340 -0.011 0.000 0.212 287 L C 2.645 179.435 176.870 -0.132 0.000 1.075 287 L CA 1.225 55.968 54.840 -0.161 0.000 0.752 287 L CB -0.470 41.401 42.059 -0.312 0.000 0.891 287 L HN 0.263 nan 8.230 nan 0.000 0.432 288 I N -1.240 119.241 120.570 -0.148 0.000 2.141 288 I HA -0.235 3.928 4.170 -0.011 0.000 0.236 288 I C 2.509 178.582 176.117 -0.073 0.000 1.071 288 I CA 0.832 62.066 61.300 -0.110 0.000 1.345 288 I CB -0.417 37.514 38.000 -0.116 0.000 1.066 288 I HN -0.106 nan 8.210 nan 0.000 0.406 289 V N 1.514 121.388 119.914 -0.067 0.000 2.357 289 V HA -0.320 3.793 4.120 -0.011 0.000 0.257 289 V C 2.483 178.555 176.094 -0.037 0.000 1.082 289 V CA 2.293 64.565 62.300 -0.046 0.000 1.078 289 V CB -0.713 31.086 31.823 -0.041 0.000 0.663 289 V HN 0.490 nan 8.190 nan 0.000 0.455 290 R N 0.123 120.600 120.500 -0.039 0.000 2.362 290 R HA 0.050 4.383 4.340 -0.011 0.000 0.227 290 R C 0.452 176.735 176.300 -0.029 0.000 0.905 290 R CA 0.435 56.518 56.100 -0.028 0.000 1.067 290 R CB -0.158 30.130 30.300 -0.019 0.000 1.078 290 R HN 0.687 nan 8.270 nan 0.000 0.516 291 E N 0.034 120.211 120.200 -0.038 0.000 2.389 291 E HA -0.196 4.147 4.350 -0.011 0.000 0.243 291 E C -0.738 175.844 176.600 -0.030 0.000 1.154 291 E CA 0.654 57.033 56.400 -0.036 0.000 0.723 291 E CB -1.524 28.159 29.700 -0.027 0.000 1.261 291 E HN 0.481 nan 8.360 nan 0.000 0.390 292 A N 1.126 123.925 122.820 -0.035 0.000 2.671 292 A HA 0.114 4.427 4.320 -0.011 0.000 0.306 292 A C 1.298 178.865 177.584 -0.027 0.000 1.473 292 A CA -0.107 51.916 52.037 -0.025 0.000 1.155 292 A CB 0.186 19.174 19.000 -0.021 0.000 1.123 292 A HN 0.273 nan 8.150 nan 0.000 0.545 293 E N 1.497 121.685 120.200 -0.019 0.000 2.031 293 E HA -0.216 4.127 4.350 -0.011 0.000 0.193 293 E C 1.331 177.924 176.600 -0.011 0.000 0.994 293 E CA 1.935 58.324 56.400 -0.018 0.000 0.800 293 E CB 0.136 29.829 29.700 -0.013 0.000 0.752 293 E HN 0.884 nan 8.360 nan 0.000 0.447 294 E N 0.913 121.110 120.200 -0.003 0.000 2.072 294 E HA -0.156 4.187 4.350 -0.011 0.000 0.190 294 E C 1.938 178.545 176.600 0.012 0.000 0.982 294 E CA 0.982 57.384 56.400 0.005 0.000 0.803 294 E CB -0.161 29.544 29.700 0.007 0.000 0.755 294 E HN 0.174 nan 8.360 nan 0.000 0.453 295 E N 0.444 120.652 120.200 0.013 0.000 2.110 295 E HA -0.140 4.203 4.350 -0.011 0.000 0.193 295 E C 1.801 178.408 176.600 0.012 0.000 0.988 295 E CA 0.482 56.898 56.400 0.027 0.000 0.804 295 E CB -0.167 29.553 29.700 0.033 0.000 0.745 295 E HN 0.112 nan 8.360 nan 0.000 0.458 296 L N 0.327 121.535 121.223 -0.026 0.000 1.994 296 L HA -0.151 4.182 4.340 -0.011 0.000 0.208 296 L C 2.065 178.935 176.870 0.001 0.000 1.071 296 L CA 1.500 56.305 54.840 -0.059 0.000 0.745 296 L CB -0.605 41.401 42.059 -0.088 0.000 0.892 296 L HN 0.081 nan 8.230 nan 0.000 0.431 297 V N -0.882 119.038 119.914 0.009 0.000 2.392 297 V HA -0.233 3.880 4.120 -0.011 0.000 0.249 297 V C 2.565 178.686 176.094 0.046 0.000 1.059 297 V CA 1.760 64.075 62.300 0.025 0.000 1.051 297 V CB -1.183 30.650 31.823 0.016 0.000 0.658 297 V HN 0.430 nan 8.190 nan 0.000 0.455 298 E N -0.245 119.983 120.200 0.048 0.000 2.110 298 E HA -0.219 4.124 4.350 -0.011 0.000 0.193 298 E C 2.023 178.667 176.600 0.074 0.000 0.988 298 E CA 1.775 58.206 56.400 0.051 0.000 0.804 298 E CB -0.457 29.270 29.700 0.045 0.000 0.745 298 E HN 0.831 nan 8.360 nan 0.000 0.458 299 Y N 1.171 121.440 120.300 -0.051 0.000 2.242 299 Y HA -0.151 4.405 4.550 0.010 0.000 0.291 299 Y C 2.179 178.046 175.900 -0.056 0.000 1.137 299 Y CA 1.173 59.230 58.100 -0.072 0.000 1.181 299 Y CB -0.053 38.314 38.460 -0.154 0.000 0.989 299 Y HN -0.058 nan 8.280 nan 0.000 0.527 300 L N 0.040 121.400 121.223 0.228 0.000 2.156 300 L HA -0.173 4.160 4.340 -0.011 0.000 0.208 300 L C 2.219 179.122 176.870 0.055 0.000 1.095 300 L CA 1.213 56.138 54.840 0.142 0.000 0.770 300 L CB -0.490 41.624 42.059 0.092 0.000 0.914 300 L HN 0.086 nan 8.230 nan 0.000 0.439 301 K N 0.433 120.855 120.400 0.036 0.000 2.360 301 K HA -0.168 4.145 4.320 -0.011 0.000 0.201 301 K C 1.783 178.375 176.600 -0.012 0.000 1.046 301 K CA 0.902 57.196 56.287 0.011 0.000 0.945 301 K CB -0.026 32.481 32.500 0.012 0.000 0.750 301 K HN 0.381 nan 8.250 nan 0.000 0.464 302 E N 0.351 120.525 120.200 -0.044 0.000 2.219 302 E HA -0.188 4.155 4.350 -0.011 0.000 0.198 302 E C 1.817 178.387 176.600 -0.050 0.000 0.998 302 E CA 1.427 57.781 56.400 -0.075 0.000 0.818 302 E CB -0.221 29.380 29.700 -0.166 0.000 0.741 302 E HN 0.269 nan 8.360 nan 0.000 0.477 303 V N -0.598 119.299 119.914 -0.028 0.000 3.026 303 V HA -0.135 3.978 4.120 -0.011 0.000 0.265 303 V C 1.478 177.571 176.094 -0.001 0.000 1.121 303 V CA 1.291 63.587 62.300 -0.008 0.000 1.142 303 V CB -0.198 31.635 31.823 0.016 0.000 0.730 303 V HN 0.035 nan 8.190 nan 0.000 0.503 304 K N 1.574 121.971 120.400 -0.004 0.000 2.426 304 K HA 0.343 4.656 4.320 -0.011 0.000 0.193 304 K C 0.896 177.492 176.600 -0.005 0.000 1.028 304 K CA 0.155 56.441 56.287 -0.001 0.000 1.047 304 K CB -0.641 31.860 32.500 0.001 0.000 0.821 304 K HN 0.850 nan 8.250 nan 0.000 0.513 305 I N 1.262 121.825 120.570 -0.013 0.000 2.752 305 I HA -0.073 4.090 4.170 -0.011 0.000 0.289 305 I C 1.511 177.622 176.117 -0.009 0.000 1.197 305 I CA -0.392 60.899 61.300 -0.014 0.000 1.432 305 I CB 0.524 38.511 38.000 -0.022 0.000 1.359 305 I HN -0.146 nan 8.210 nan 0.000 0.571 306 K N 6.949 127.344 120.400 -0.007 0.000 2.113 306 K HA -0.221 4.092 4.320 -0.011 0.000 0.208 306 K C 1.554 178.150 176.600 -0.006 0.000 1.047 306 K CA 1.657 57.941 56.287 -0.005 0.000 0.928 306 K CB -0.817 31.681 32.500 -0.004 0.000 0.716 306 K HN 0.765 nan 8.250 nan 0.000 0.446 307 R N -0.003 120.492 120.500 -0.009 0.000 2.174 307 R HA -0.080 4.253 4.340 -0.011 0.000 0.253 307 R C 2.373 178.667 176.300 -0.010 0.000 1.165 307 R CA 2.056 58.150 56.100 -0.011 0.000 0.984 307 R CB -0.344 29.947 30.300 -0.015 0.000 0.873 307 R HN 0.394 nan 8.270 nan 0.000 0.456 308 M N 0.980 120.574 119.600 -0.009 0.000 2.509 308 M HA -0.013 4.461 4.480 -0.011 0.000 0.250 308 M C 0.340 176.640 176.300 0.000 0.000 1.132 308 M CA 0.266 55.563 55.300 -0.006 0.000 1.080 308 M CB 0.394 32.990 32.600 -0.006 0.000 1.408 308 M HN 0.051 nan 8.290 nan 0.000 0.484 309 E N 0.000 120.200 120.200 0.000 0.000 2.725 309 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 309 E CA 0.000 56.402 56.400 0.003 0.000 0.976 309 E CB 0.000 29.701 29.700 0.003 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440