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 2qq3_1_E DATA FIRST_RESID 4 DATA SEQUENCE FVSIAARQEG AVGIIELARP DVLNALSRQM VAEIVAAVEA FDRNEKVRVI DATA SEQUENCE VLTGRGRAFA AGADIQEMAK DDPIRLEWLN QFADWDRLSI VKTPMIAAVN DATA SEQUENCE GLALGGGFEL ALSCDLIVAS SAAEFGFPEV NLGVMPGAGG TQRLTKLIGP DATA SEQUENCE KRALEWLWTG ARMSAKEAEQ LGIVNRVVSP ELLMEETMRL AGRLAEQPPL DATA SEQUENCE ALRLIKEAVQ KAVDYPLYEG MQFERKNFYL LFASEDQKEG MAAFLEKRKP DATA SEQUENCE RFQGK 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.780 175.800 -0.034 0.000 0.967 4 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 4 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 5 V N -2.822 117.198 119.914 0.178 0.000 3.485 5 V HA 0.357 4.478 4.120 0.001 0.000 0.280 5 V C 0.427 176.551 176.094 0.050 0.000 1.495 5 V CA 0.871 63.221 62.300 0.083 0.000 1.018 5 V CB 0.905 32.758 31.823 0.050 0.000 0.818 5 V HN 0.591 nan 8.190 nan 0.000 0.436 6 S N 1.148 116.870 115.700 0.036 0.000 2.603 6 S HA 0.582 5.052 4.470 0.001 0.000 0.232 6 S C 0.354 174.922 174.600 -0.053 0.000 1.016 6 S CA 0.322 58.513 58.200 -0.015 0.000 0.976 6 S CB 0.289 63.469 63.200 -0.034 0.000 0.921 6 S HN 0.781 nan 8.310 nan 0.000 0.516 7 I N -2.301 118.236 120.570 -0.054 0.000 3.191 7 I HA 0.956 5.127 4.170 0.001 0.000 0.313 7 I C -1.685 174.422 176.117 -0.017 0.000 1.193 7 I CA -1.563 59.675 61.300 -0.103 0.000 0.968 7 I CB 1.955 39.797 38.000 -0.264 0.000 1.262 7 I HN -0.097 nan 8.210 nan 0.000 0.456 8 A N 2.090 124.903 122.820 -0.012 0.000 2.398 8 A HA 0.939 5.259 4.320 0.001 0.000 0.301 8 A C -0.871 176.759 177.584 0.077 0.000 1.041 8 A CA -0.268 51.810 52.037 0.069 0.000 0.711 8 A CB 1.459 20.493 19.000 0.057 0.000 1.240 8 A HN 1.345 nan 8.150 nan 0.000 0.420 9 A N 2.420 125.327 122.820 0.145 0.000 2.380 9 A HA 1.012 5.332 4.320 0.001 0.000 0.315 9 A C -0.108 177.617 177.584 0.234 0.000 1.101 9 A CA -0.641 51.517 52.037 0.202 0.000 0.771 9 A CB 1.201 20.292 19.000 0.152 0.000 1.287 9 A HN 1.505 nan 8.150 nan 0.000 0.436 10 R N 0.716 121.408 120.500 0.320 0.000 2.728 10 R HA 0.594 4.934 4.340 0.001 0.000 0.274 10 R C -1.474 174.962 176.300 0.227 0.000 1.030 10 R CA -0.854 55.391 56.100 0.241 0.000 0.876 10 R CB 0.936 31.312 30.300 0.127 0.000 1.259 10 R HN 0.660 nan 8.270 nan 0.000 0.468 11 Q N 0.034 119.921 119.800 0.144 0.000 2.297 11 Q HA 0.412 4.752 4.340 0.001 0.000 0.269 11 Q C -1.279 174.726 176.000 0.008 0.000 1.051 11 Q CA -0.925 54.901 55.803 0.038 0.000 0.869 11 Q CB 2.178 30.965 28.738 0.080 0.000 1.346 11 Q HN 0.614 nan 8.270 nan 0.000 0.457 12 E N -0.187 119.994 120.200 -0.030 0.000 2.640 12 E HA 0.363 4.713 4.350 0.001 0.000 0.360 12 E C -0.274 176.308 176.600 -0.030 0.000 1.014 12 E CA 0.699 57.087 56.400 -0.019 0.000 0.757 12 E CB 0.251 29.939 29.700 -0.020 0.000 1.565 12 E HN 0.760 nan 8.360 nan 0.000 0.381 13 G N 3.277 112.067 108.800 -0.016 0.000 2.559 13 G HA2 -0.212 3.748 3.960 0.001 0.000 0.282 13 G HA3 -0.212 3.748 3.960 0.001 0.000 0.282 13 G C 0.705 175.590 174.900 -0.025 0.000 1.177 13 G CA 0.240 45.331 45.100 -0.016 0.000 0.960 13 G HN 1.375 nan 8.290 nan 0.000 0.540 14 A N -0.621 122.177 122.820 -0.037 0.000 2.574 14 A HA 0.690 5.010 4.320 0.001 0.000 0.283 14 A C 0.159 177.687 177.584 -0.093 0.000 1.270 14 A CA 0.974 52.983 52.037 -0.047 0.000 0.945 14 A CB 0.345 19.329 19.000 -0.026 0.000 1.127 14 A HN 1.494 nan 8.150 nan 0.000 0.522 15 V N 0.442 120.283 119.914 -0.122 0.000 2.409 15 V HA 0.628 4.748 4.120 0.001 0.000 0.291 15 V C 0.642 176.540 176.094 -0.326 0.000 1.020 15 V CA -0.407 61.783 62.300 -0.183 0.000 0.848 15 V CB 1.518 33.271 31.823 -0.117 0.000 0.990 15 V HN 0.444 nan 8.190 nan 0.000 0.430 16 G N 5.421 113.864 108.800 -0.596 0.000 2.338 16 G HA2 0.643 4.603 3.960 0.001 0.000 0.298 16 G HA3 0.643 4.603 3.960 0.001 0.000 0.298 16 G C -0.686 173.842 174.900 -0.620 0.000 1.140 16 G CA -0.375 43.970 45.100 -1.258 0.000 0.860 16 G HN 0.450 nan 8.290 nan 0.000 0.470 17 I N 2.446 122.860 120.570 -0.259 0.000 2.404 17 I HA 0.449 4.619 4.170 0.001 0.000 0.293 17 I C -0.219 176.004 176.117 0.175 0.000 0.992 17 I CA -0.925 60.373 61.300 -0.005 0.000 1.149 17 I CB 1.637 39.646 38.000 0.015 0.000 1.315 17 I HN 0.292 nan 8.210 nan 0.000 0.446 18 I N 5.239 125.887 120.570 0.130 0.000 2.447 18 I HA 0.310 4.481 4.170 0.001 0.000 0.287 18 I C -0.259 175.871 176.117 0.022 0.000 1.023 18 I CA -0.500 60.857 61.300 0.095 0.000 1.083 18 I CB 1.910 39.952 38.000 0.069 0.000 1.245 18 I HN 0.507 nan 8.210 nan 0.000 0.434 19 E N 7.047 127.246 120.200 -0.002 0.000 2.145 19 E HA 0.449 4.799 4.350 0.001 0.000 0.270 19 E C -0.974 175.579 176.600 -0.078 0.000 0.906 19 E CA -0.802 55.582 56.400 -0.027 0.000 0.761 19 E CB 2.323 32.025 29.700 0.002 0.000 1.116 19 E HN 0.462 nan 8.360 nan 0.000 0.408 20 L N 2.274 123.417 121.223 -0.133 0.000 2.477 20 L HA 0.154 4.494 4.340 0.001 0.000 0.272 20 L C 0.494 177.305 176.870 -0.098 0.000 1.157 20 L CA -0.124 54.620 54.840 -0.160 0.000 0.889 20 L CB 0.256 42.160 42.059 -0.258 0.000 1.158 20 L HN 0.640 nan 8.230 nan 0.000 0.473 21 A N 5.231 128.008 122.820 -0.072 0.000 3.232 21 A HA 0.418 4.739 4.320 0.001 0.000 0.312 21 A C 0.322 177.888 177.584 -0.029 0.000 1.185 21 A CA -0.516 51.499 52.037 -0.038 0.000 1.011 21 A CB -0.207 18.784 19.000 -0.015 0.000 1.096 21 A HN 0.637 nan 8.150 nan 0.000 0.543 22 R N 0.798 121.276 120.500 -0.035 0.000 2.718 22 R HA 0.188 4.528 4.340 0.001 0.000 0.307 22 R C -2.403 173.886 176.300 -0.018 0.000 1.244 22 R CA -1.467 54.620 56.100 -0.022 0.000 1.348 22 R CB 0.362 30.648 30.300 -0.023 0.000 1.304 22 R HN 0.374 nan 8.270 nan 0.000 0.663 23 P HA -0.216 nan 4.420 nan 0.000 0.217 23 P C 0.729 178.026 177.300 -0.005 0.000 1.148 23 P CA 1.357 64.451 63.100 -0.011 0.000 0.828 23 P CB 0.240 31.935 31.700 -0.007 0.000 0.783 24 D N 0.921 121.319 120.400 -0.003 0.000 2.190 24 D HA -0.129 4.511 4.640 0.001 0.000 0.200 24 D C 1.413 177.715 176.300 0.003 0.000 0.992 24 D CA 1.680 55.681 54.000 0.001 0.000 0.854 24 D CB -0.886 39.916 40.800 0.002 0.000 0.936 24 D HN 0.262 nan 8.370 nan 0.000 0.462 25 V N -2.814 117.102 119.914 0.002 0.000 2.988 25 V HA 0.337 4.457 4.120 0.001 0.000 0.356 25 V C 0.936 177.034 176.094 0.006 0.000 1.380 25 V CA -0.675 61.629 62.300 0.007 0.000 1.184 25 V CB -0.561 31.269 31.823 0.011 0.000 1.204 25 V HN 0.134 nan 8.190 nan 0.000 0.530 26 L N 0.608 121.831 121.223 -0.000 0.000 3.843 26 L HA -0.272 4.069 4.340 0.001 0.000 0.411 26 L C 0.802 177.666 176.870 -0.010 0.000 1.205 26 L CA 0.663 55.501 54.840 -0.003 0.000 0.945 26 L CB -2.241 39.821 42.059 0.004 0.000 1.929 26 L HN 0.753 nan 8.230 nan 0.000 0.934 27 N N -2.685 116.002 118.700 -0.022 0.000 2.741 27 N HA -0.174 4.566 4.740 0.001 0.000 0.250 27 N C 0.645 176.141 175.510 -0.023 0.000 1.115 27 N CA 1.242 54.265 53.050 -0.045 0.000 0.724 27 N CB -0.773 37.655 38.487 -0.098 0.000 1.090 27 N HN 0.731 nan 8.380 nan 0.000 0.558 28 A N 0.558 123.383 122.820 0.008 0.000 2.580 28 A HA 0.186 4.506 4.320 0.001 0.000 0.244 28 A C 0.917 178.525 177.584 0.040 0.000 1.045 28 A CA 0.249 52.309 52.037 0.038 0.000 0.761 28 A CB 0.094 19.119 19.000 0.042 0.000 0.962 28 A HN 0.347 nan 8.150 nan 0.000 0.512 29 L N 4.008 125.279 121.223 0.080 0.000 2.363 29 L HA 0.187 4.527 4.340 0.001 0.000 0.286 29 L C 1.019 177.951 176.870 0.104 0.000 1.106 29 L CA -0.243 54.652 54.840 0.091 0.000 0.859 29 L CB 0.086 42.253 42.059 0.181 0.000 1.223 29 L HN 0.879 nan 8.230 nan 0.000 0.446 30 S N 2.833 118.565 115.700 0.053 0.000 2.652 30 S HA 0.349 4.820 4.470 0.001 0.000 0.270 30 S C 1.085 175.710 174.600 0.042 0.000 1.243 30 S CA -0.822 57.408 58.200 0.050 0.000 0.999 30 S CB 1.539 64.754 63.200 0.025 0.000 0.973 30 S HN 0.587 nan 8.310 nan 0.000 0.544 31 R N 0.031 120.554 120.500 0.038 0.000 2.120 31 R HA -0.118 4.222 4.340 0.001 0.000 0.234 31 R C 2.308 178.600 176.300 -0.014 0.000 1.123 31 R CA 1.470 57.581 56.100 0.017 0.000 0.975 31 R CB -0.409 29.892 30.300 0.002 0.000 0.866 31 R HN 0.753 nan 8.270 nan 0.000 0.446 32 Q N 0.942 120.737 119.800 -0.008 0.000 2.079 32 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 32 Q C 1.976 177.956 176.000 -0.034 0.000 0.974 32 Q CA 1.535 57.330 55.803 -0.013 0.000 0.840 32 Q CB -0.071 28.668 28.738 0.001 0.000 0.898 32 Q HN 0.279 nan 8.270 nan 0.000 0.430 33 M N -1.104 118.470 119.600 -0.043 0.000 2.132 33 M HA -0.134 4.347 4.480 0.001 0.000 0.263 33 M C 1.658 177.870 176.300 -0.148 0.000 1.065 33 M CA 1.325 56.575 55.300 -0.083 0.000 1.122 33 M CB 0.017 32.577 32.600 -0.067 0.000 1.365 33 M HN 0.159 nan 8.290 nan 0.000 0.411 34 V N 0.989 120.810 119.914 -0.155 0.000 2.332 34 V HA -0.271 3.849 4.120 0.001 0.000 0.248 34 V C 2.689 178.629 176.094 -0.257 0.000 1.055 34 V CA 1.967 64.093 62.300 -0.289 0.000 1.038 34 V CB -1.485 30.131 31.823 -0.344 0.000 0.651 34 V HN 0.665 nan 8.190 nan 0.000 0.450 35 A N -0.628 122.098 122.820 -0.157 0.000 1.933 35 A HA -0.252 4.068 4.320 0.001 0.000 0.218 35 A C 2.188 179.709 177.584 -0.104 0.000 1.175 35 A CA 1.932 53.904 52.037 -0.107 0.000 0.628 35 A CB -0.429 18.543 19.000 -0.048 0.000 0.814 35 A HN 0.640 nan 8.150 nan 0.000 0.444 36 E N -0.346 119.776 120.200 -0.131 0.000 2.047 36 E HA -0.126 4.224 4.350 0.001 0.000 0.191 36 E C 1.914 178.258 176.600 -0.427 0.000 0.987 36 E CA 1.137 57.404 56.400 -0.222 0.000 0.799 36 E CB -0.280 29.271 29.700 -0.250 0.000 0.752 36 E HN 0.696 nan 8.360 nan 0.000 0.449 37 I N 0.802 121.160 120.570 -0.353 0.000 2.163 37 I HA -0.292 3.878 4.170 0.001 0.000 0.243 37 I C 2.410 178.382 176.117 -0.243 0.000 1.085 37 I CA 0.926 62.032 61.300 -0.323 0.000 1.347 37 I CB -0.344 37.484 38.000 -0.287 0.000 1.044 37 I HN 0.006 nan 8.210 nan 0.000 0.408 38 V N 1.092 120.880 119.914 -0.209 0.000 2.287 38 V HA -0.327 3.793 4.120 0.001 0.000 0.248 38 V C 2.739 178.781 176.094 -0.086 0.000 1.053 38 V CA 2.125 64.344 62.300 -0.136 0.000 1.027 38 V CB -1.044 30.704 31.823 -0.124 0.000 0.646 38 V HN 0.522 nan 8.190 nan 0.000 0.447 39 A N -0.189 122.589 122.820 -0.070 0.000 1.902 39 A HA -0.125 4.195 4.320 0.001 0.000 0.217 39 A C 2.396 179.975 177.584 -0.008 0.000 1.181 39 A CA 2.186 54.228 52.037 0.009 0.000 0.623 39 A CB -0.739 18.338 19.000 0.130 0.000 0.818 39 A HN 0.586 nan 8.150 nan 0.000 0.443 40 A N -0.712 122.030 122.820 -0.130 0.000 1.898 40 A HA 0.067 4.387 4.320 0.001 0.000 0.216 40 A C 2.223 179.705 177.584 -0.171 0.000 1.181 40 A CA 1.642 53.548 52.037 -0.219 0.000 0.620 40 A CB -0.823 17.907 19.000 -0.449 0.000 0.819 40 A HN 0.361 nan 8.150 nan 0.000 0.442 41 V N 0.325 120.204 119.914 -0.058 0.000 2.307 41 V HA -0.252 3.869 4.120 0.001 0.000 0.245 41 V C 2.361 178.495 176.094 0.068 0.000 1.045 41 V CA 2.224 64.562 62.300 0.064 0.000 1.024 41 V CB -0.877 30.963 31.823 0.028 0.000 0.651 41 V HN 0.632 nan 8.190 nan 0.000 0.449 42 E N 0.307 120.517 120.200 0.017 0.000 2.153 42 E HA -0.160 4.190 4.350 0.001 0.000 0.194 42 E C 2.289 178.907 176.600 0.030 0.000 0.988 42 E CA 1.174 57.590 56.400 0.028 0.000 0.811 42 E CB -0.278 29.430 29.700 0.013 0.000 0.746 42 E HN 0.615 nan 8.360 nan 0.000 0.466 43 A N 1.018 123.830 122.820 -0.014 0.000 1.873 43 A HA -0.150 4.171 4.320 0.001 0.000 0.215 43 A C 1.832 179.432 177.584 0.026 0.000 1.186 43 A CA 1.024 53.035 52.037 -0.044 0.000 0.616 43 A CB -0.622 18.292 19.000 -0.144 0.000 0.823 43 A HN 0.139 nan 8.150 nan 0.000 0.442 44 F N 0.412 120.381 119.950 0.032 0.000 2.216 44 F HA -0.111 4.417 4.527 0.001 0.000 0.300 44 F C 2.037 177.848 175.800 0.019 0.000 1.085 44 F CA 1.278 59.293 58.000 0.025 0.000 1.326 44 F CB -0.801 38.211 39.000 0.019 0.000 1.027 44 F HN 0.407 nan 8.300 nan 0.000 0.497 45 D N -0.230 120.296 120.400 0.209 0.000 2.117 45 D HA -0.150 4.490 4.640 0.001 0.000 0.197 45 D C 2.233 178.587 176.300 0.089 0.000 0.987 45 D CA 1.176 55.248 54.000 0.120 0.000 0.829 45 D CB 0.122 40.974 40.800 0.086 0.000 0.961 45 D HN -0.051 nan 8.370 nan 0.000 0.460 46 R N 0.385 120.933 120.500 0.080 0.000 2.148 46 R HA -0.018 4.322 4.340 0.001 0.000 0.223 46 R C 0.753 177.092 176.300 0.065 0.000 1.088 46 R CA 0.138 56.273 56.100 0.059 0.000 0.985 46 R CB -1.244 29.081 30.300 0.043 0.000 0.880 46 R HN 0.256 nan 8.270 nan 0.000 0.451 47 N N 2.807 121.563 118.700 0.094 0.000 2.416 47 N HA -0.064 4.677 4.740 0.001 0.000 0.271 47 N C 0.358 175.917 175.510 0.081 0.000 1.245 47 N CA 0.280 53.389 53.050 0.099 0.000 0.940 47 N CB 0.720 39.304 38.487 0.162 0.000 1.175 47 N HN 0.215 nan 8.380 nan 0.000 0.483 48 E N 2.372 122.605 120.200 0.055 0.000 2.333 48 E HA -0.149 4.201 4.350 0.001 0.000 0.198 48 E C 0.848 177.469 176.600 0.035 0.000 1.007 48 E CA 0.752 57.176 56.400 0.040 0.000 0.845 48 E CB 0.317 30.035 29.700 0.030 0.000 0.766 48 E HN 0.507 nan 8.360 nan 0.000 0.507 49 K N 0.413 120.838 120.400 0.043 0.000 2.296 49 K HA 0.037 4.357 4.320 0.001 0.000 0.200 49 K C 0.612 177.224 176.600 0.019 0.000 1.048 49 K CA 0.284 56.591 56.287 0.032 0.000 0.966 49 K CB 0.195 32.718 32.500 0.039 0.000 0.754 49 K HN -0.030 nan 8.250 nan 0.000 0.466 50 V N 3.011 122.942 119.914 0.028 0.000 2.353 50 V HA 0.172 4.293 4.120 0.001 0.000 0.264 50 V C 1.243 177.323 176.094 -0.024 0.000 1.049 50 V CA -0.096 62.190 62.300 -0.024 0.000 0.896 50 V CB 0.902 32.710 31.823 -0.024 0.000 1.025 50 V HN 0.146 nan 8.190 nan 0.000 0.475 51 R N 3.034 123.510 120.500 -0.040 0.000 2.254 51 R HA 0.289 4.629 4.340 0.001 0.000 0.195 51 R C -0.256 176.019 176.300 -0.042 0.000 0.957 51 R CA 0.370 56.452 56.100 -0.030 0.000 1.024 51 R CB 0.745 31.031 30.300 -0.024 0.000 0.952 51 R HN 0.533 nan 8.270 nan 0.000 0.484 52 V N 1.223 121.093 119.914 -0.073 0.000 2.971 52 V HA 0.407 4.528 4.120 0.001 0.000 0.309 52 V C -0.740 175.276 176.094 -0.130 0.000 1.130 52 V CA -0.832 61.424 62.300 -0.075 0.000 0.964 52 V CB 2.899 34.686 31.823 -0.061 0.000 1.029 52 V HN 0.002 nan 8.190 nan 0.000 0.427 53 I N 2.958 123.473 120.570 -0.092 0.000 2.465 53 I HA 0.613 4.783 4.170 0.001 0.000 0.291 53 I C -0.923 175.167 176.117 -0.045 0.000 1.014 53 I CA -0.896 60.338 61.300 -0.110 0.000 1.093 53 I CB 2.178 40.169 38.000 -0.015 0.000 1.267 53 I HN 0.267 nan 8.210 nan 0.000 0.431 54 V N 6.994 126.879 119.914 -0.049 0.000 2.555 54 V HA 0.499 4.620 4.120 0.001 0.000 0.302 54 V C -0.192 175.938 176.094 0.060 0.000 1.038 54 V CA -0.580 61.726 62.300 0.010 0.000 0.887 54 V CB 2.163 33.984 31.823 -0.003 0.000 0.991 54 V HN 0.467 nan 8.190 nan 0.000 0.434 55 L N 3.722 125.017 121.223 0.120 0.000 2.346 55 L HA 0.819 5.159 4.340 0.001 0.000 0.276 55 L C -0.118 176.932 176.870 0.301 0.000 1.006 55 L CA -0.076 54.870 54.840 0.176 0.000 0.817 55 L CB 2.140 44.336 42.059 0.228 0.000 1.272 55 L HN 0.751 nan 8.230 nan 0.000 0.421 56 T N 1.143 115.825 114.554 0.212 0.000 2.792 56 T HA 0.652 5.002 4.350 0.001 0.000 0.303 56 T C -0.909 173.819 174.700 0.047 0.000 1.310 56 T CA -0.367 61.901 62.100 0.279 0.000 1.007 56 T CB 1.970 70.940 68.868 0.170 0.000 1.335 56 T HN 0.715 nan 8.240 nan 0.000 0.504 57 G N 1.608 110.464 108.800 0.094 0.000 2.379 57 G HA2 0.614 4.575 3.960 0.001 0.000 0.327 57 G HA3 0.614 4.575 3.960 0.001 0.000 0.327 57 G C -0.876 174.026 174.900 0.003 0.000 1.145 57 G CA -0.598 44.472 45.100 -0.051 0.000 0.905 57 G HN 0.742 nan 8.290 nan 0.000 0.466 58 R N 1.102 121.587 120.500 -0.024 0.000 2.265 58 R HA 0.585 4.926 4.340 0.001 0.000 0.314 58 R C 0.817 177.113 176.300 -0.006 0.000 1.053 58 R CA 1.385 57.482 56.100 -0.006 0.000 0.931 58 R CB 1.031 31.326 30.300 -0.009 0.000 1.024 58 R HN 1.108 nan 8.270 nan 0.000 0.457 59 G N 2.026 110.827 108.800 0.003 0.000 2.384 59 G HA2 -0.233 3.727 3.960 0.001 0.000 0.204 59 G HA3 -0.233 3.727 3.960 0.001 0.000 0.204 59 G C -0.065 174.838 174.900 0.004 0.000 1.237 59 G CA -0.201 44.899 45.100 0.001 0.000 1.060 59 G HN 0.667 nan 8.290 nan 0.000 0.514 60 R N 0.094 120.594 120.500 -0.000 0.000 2.310 60 R HA 0.641 4.982 4.340 0.001 0.000 0.202 60 R C 0.774 177.071 176.300 -0.004 0.000 0.933 60 R CA 1.157 57.255 56.100 -0.004 0.000 1.054 60 R CB 0.218 30.512 30.300 -0.010 0.000 0.985 60 R HN 1.609 nan 8.270 nan 0.000 0.489 61 A N 0.212 123.036 122.820 0.007 0.000 2.454 61 A HA 0.456 4.776 4.320 0.001 0.000 0.302 61 A C -0.609 177.017 177.584 0.070 0.000 1.079 61 A CA -0.879 51.171 52.037 0.022 0.000 0.731 61 A CB 0.894 19.898 19.000 0.006 0.000 1.299 61 A HN 0.137 nan 8.150 nan 0.000 0.413 62 F N 1.686 121.601 119.950 -0.058 0.000 2.074 62 F HA 0.472 4.999 4.527 0.001 0.000 0.290 62 F C 0.953 176.754 175.800 0.001 0.000 1.118 62 F CA 1.458 59.443 58.000 -0.026 0.000 1.199 62 F CB 0.135 39.116 39.000 -0.032 0.000 1.012 62 F HN 0.856 nan 8.300 nan 0.000 0.472 63 A N -0.262 122.611 122.820 0.090 0.000 2.541 63 A HA 0.652 4.972 4.320 0.001 0.000 0.285 63 A C -1.031 176.612 177.584 0.098 0.000 1.058 63 A CA -0.132 51.913 52.037 0.014 0.000 0.886 63 A CB -0.257 18.721 19.000 -0.036 0.000 1.411 63 A HN 0.626 nan 8.150 nan 0.000 0.403 64 A N 2.299 125.152 122.820 0.056 0.000 2.798 64 A HA 0.664 4.985 4.320 0.001 0.000 0.316 64 A C 1.260 178.892 177.584 0.079 0.000 1.506 64 A CA 0.849 52.919 52.037 0.054 0.000 1.162 64 A CB -0.975 18.041 19.000 0.026 0.000 1.138 64 A HN 2.860 nan 8.150 nan 0.000 0.532 65 G N 0.897 109.767 108.800 0.117 0.000 2.697 65 G HA2 0.313 4.274 3.960 0.001 0.000 0.240 65 G HA3 0.313 4.274 3.960 0.001 0.000 0.240 65 G C 0.281 175.271 174.900 0.150 0.000 1.346 65 G CA -0.210 44.975 45.100 0.141 0.000 0.887 65 G HN 2.131 nan 8.290 nan 0.000 0.569 66 A N -1.011 121.901 122.820 0.153 0.000 2.284 66 A HA 0.688 5.009 4.320 0.001 0.000 0.317 66 A C 0.201 177.851 177.584 0.110 0.000 1.120 66 A CA 0.573 52.703 52.037 0.155 0.000 0.900 66 A CB 1.164 20.281 19.000 0.194 0.000 1.319 66 A HN 1.104 nan 8.150 nan 0.000 0.494 67 D N 1.024 121.483 120.400 0.097 0.000 2.383 67 D HA 0.079 4.719 4.640 0.001 0.000 0.245 67 D C 0.810 177.152 176.300 0.070 0.000 1.263 67 D CA -0.271 53.771 54.000 0.070 0.000 0.936 67 D CB 0.131 40.965 40.800 0.056 0.000 1.053 67 D HN 0.285 nan 8.370 nan 0.000 0.507 68 I N 3.159 123.769 120.570 0.067 0.000 2.493 68 I HA -0.216 3.954 4.170 0.001 0.000 0.254 68 I C 2.247 178.394 176.117 0.050 0.000 1.160 68 I CA 0.716 62.054 61.300 0.063 0.000 1.445 68 I CB -0.901 37.136 38.000 0.061 0.000 1.086 68 I HN 0.588 nan 8.210 nan 0.000 0.433 69 Q N 2.026 121.852 119.800 0.043 0.000 1.985 69 Q HA -0.263 4.077 4.340 0.001 0.000 0.207 69 Q C 1.885 177.905 176.000 0.034 0.000 0.996 69 Q CA 2.723 58.547 55.803 0.035 0.000 0.851 69 Q CB -0.176 28.580 28.738 0.030 0.000 0.921 69 Q HN 0.718 nan 8.270 nan 0.000 0.418 70 E N -0.861 119.359 120.200 0.034 0.000 2.472 70 E HA -0.151 4.199 4.350 0.001 0.000 0.200 70 E C 1.718 178.338 176.600 0.034 0.000 1.046 70 E CA 0.801 57.220 56.400 0.031 0.000 0.871 70 E CB -0.071 29.646 29.700 0.028 0.000 0.806 70 E HN 0.430 nan 8.360 nan 0.000 0.533 71 M N 0.095 119.720 119.600 0.042 0.000 2.730 71 M HA 0.191 4.672 4.480 0.001 0.000 0.258 71 M C 2.314 178.641 176.300 0.044 0.000 1.279 71 M CA 0.731 56.059 55.300 0.046 0.000 1.183 71 M CB 0.162 32.799 32.600 0.061 0.000 1.291 71 M HN 0.281 nan 8.290 nan 0.000 0.518 72 A N 1.106 123.951 122.820 0.042 0.000 2.001 72 A HA -0.250 4.070 4.320 0.001 0.000 0.224 72 A C 1.893 179.497 177.584 0.034 0.000 1.203 72 A CA 1.939 53.998 52.037 0.038 0.000 0.667 72 A CB -0.487 18.534 19.000 0.034 0.000 0.823 72 A HN 0.368 nan 8.150 nan 0.000 0.473 73 K N -0.176 120.243 120.400 0.032 0.000 2.358 73 K HA 0.122 4.442 4.320 0.001 0.000 0.197 73 K C -0.467 176.152 176.600 0.032 0.000 1.025 73 K CA -0.171 56.133 56.287 0.029 0.000 1.104 73 K CB -0.041 32.474 32.500 0.025 0.000 0.855 73 K HN 0.453 nan 8.250 nan 0.000 0.531 74 D N 2.781 123.203 120.400 0.036 0.000 2.364 74 D HA -0.041 4.599 4.640 0.001 0.000 0.236 74 D C 0.349 176.673 176.300 0.040 0.000 1.221 74 D CA 0.781 54.805 54.000 0.039 0.000 0.891 74 D CB 0.641 41.466 40.800 0.041 0.000 1.190 74 D HN 0.228 nan 8.370 nan 0.000 0.449 75 D N -0.967 119.459 120.400 0.045 0.000 2.493 75 D HA 0.254 4.894 4.640 0.001 0.000 0.239 75 D C -2.308 174.019 176.300 0.044 0.000 1.049 75 D CA -1.588 52.437 54.000 0.042 0.000 1.008 75 D CB 1.768 42.595 40.800 0.045 0.000 1.398 75 D HN -0.085 nan 8.370 nan 0.000 0.513 76 P HA -0.106 nan 4.420 nan 0.000 0.216 76 P C 1.635 178.943 177.300 0.014 0.000 1.153 76 P CA 0.835 63.948 63.100 0.022 0.000 0.858 76 P CB 0.202 31.908 31.700 0.010 0.000 0.789 77 I N -0.797 119.793 120.570 0.033 0.000 2.252 77 I HA -0.157 4.014 4.170 0.001 0.000 0.245 77 I C 2.518 178.718 176.117 0.138 0.000 1.102 77 I CA 1.387 62.717 61.300 0.050 0.000 1.385 77 I CB -1.379 36.690 38.000 0.115 0.000 1.064 77 I HN 0.010 nan 8.210 nan 0.000 0.414 78 R N 1.297 121.883 120.500 0.143 0.000 2.081 78 R HA -0.154 4.186 4.340 0.001 0.000 0.235 78 R C 2.371 178.748 176.300 0.128 0.000 1.131 78 R CA 1.316 57.514 56.100 0.164 0.000 0.960 78 R CB -0.205 30.155 30.300 0.100 0.000 0.856 78 R HN 0.294 nan 8.270 nan 0.000 0.436 79 L N 0.558 121.823 121.223 0.071 0.000 2.046 79 L HA -0.164 4.176 4.340 0.001 0.000 0.208 79 L C 2.626 179.512 176.870 0.026 0.000 1.077 79 L CA 1.534 56.398 54.840 0.040 0.000 0.747 79 L CB -0.519 41.566 42.059 0.044 0.000 0.896 79 L HN 0.275 nan 8.230 nan 0.000 0.432 80 E N 0.001 120.190 120.200 -0.019 0.000 2.058 80 E HA -0.250 4.100 4.350 0.001 0.000 0.194 80 E C 2.019 178.549 176.600 -0.116 0.000 0.997 80 E CA 1.803 58.129 56.400 -0.125 0.000 0.801 80 E CB -0.405 29.126 29.700 -0.280 0.000 0.746 80 E HN 0.389 nan 8.360 nan 0.000 0.450 81 W N 0.310 121.616 121.300 0.010 0.000 2.388 81 W HA -0.010 4.650 4.660 0.000 0.000 0.294 81 W C 2.323 178.841 176.519 -0.001 0.000 1.212 81 W CA 0.529 57.878 57.345 0.006 0.000 1.271 81 W CB -0.230 29.232 29.460 0.004 0.000 1.126 81 W HN 0.152 nan 8.180 nan 0.000 0.535 82 L N 1.099 122.450 121.223 0.214 0.000 2.056 82 L HA -0.208 4.132 4.340 0.001 0.000 0.207 82 L C 1.074 177.976 176.870 0.054 0.000 1.078 82 L CA 1.358 56.260 54.840 0.104 0.000 0.749 82 L CB -0.480 41.603 42.059 0.041 0.000 0.901 82 L HN 0.074 nan 8.230 nan 0.000 0.433 83 N N 0.582 119.302 118.700 0.032 0.000 2.714 83 N HA -0.286 4.454 4.740 0.001 0.000 0.252 83 N C 1.099 176.596 175.510 -0.021 0.000 1.014 83 N CA 1.085 54.152 53.050 0.027 0.000 0.735 83 N CB -0.743 37.783 38.487 0.065 0.000 0.924 83 N HN 0.713 nan 8.380 nan 0.000 0.540 84 Q N -1.426 118.268 119.800 -0.176 0.000 2.226 84 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 84 Q C 0.947 176.858 176.000 -0.147 0.000 0.975 84 Q CA 1.440 57.097 55.803 -0.244 0.000 0.866 84 Q CB -0.376 28.104 28.738 -0.431 0.000 0.915 84 Q HN 0.495 nan 8.270 nan 0.000 0.440 85 F N 0.979 121.049 119.950 0.200 0.000 2.802 85 F HA 0.261 4.788 4.527 0.000 0.000 0.300 85 F C 2.234 178.177 175.800 0.238 0.000 1.168 85 F CA 0.249 58.410 58.000 0.268 0.000 1.433 85 F CB -0.360 38.682 39.000 0.070 0.000 1.115 85 F HN 0.198 nan 8.300 nan 0.000 0.582 86 A N -0.164 122.809 122.820 0.255 0.000 2.015 86 A HA -0.150 4.170 4.320 0.001 0.000 0.219 86 A C 2.026 179.709 177.584 0.165 0.000 1.163 86 A CA 1.694 53.838 52.037 0.179 0.000 0.646 86 A CB -0.512 18.554 19.000 0.111 0.000 0.806 86 A HN 0.182 nan 8.150 nan 0.000 0.448 87 D N -1.175 119.317 120.400 0.153 0.000 2.144 87 D HA -0.134 4.507 4.640 0.001 0.000 0.200 87 D C 1.561 177.895 176.300 0.058 0.000 0.978 87 D CA 0.908 54.939 54.000 0.051 0.000 0.833 87 D CB -0.313 40.458 40.800 -0.048 0.000 0.961 87 D HN 0.711 nan 8.370 nan 0.000 0.470 88 W N 1.522 122.889 121.300 0.111 0.000 2.402 88 W HA -0.062 4.598 4.660 0.000 0.000 0.286 88 W C 1.996 178.565 176.519 0.083 0.000 1.221 88 W CA 0.469 57.885 57.345 0.118 0.000 1.257 88 W CB -0.187 29.384 29.460 0.186 0.000 1.120 88 W HN -0.086 nan 8.180 nan 0.000 0.551 89 D N -0.227 120.353 120.400 0.300 0.000 2.144 89 D HA -0.130 4.510 4.640 0.001 0.000 0.199 89 D C 2.001 178.373 176.300 0.120 0.000 0.984 89 D CA 1.174 55.282 54.000 0.179 0.000 0.834 89 D CB -0.399 40.486 40.800 0.142 0.000 0.955 89 D HN 0.227 nan 8.370 nan 0.000 0.465 90 R N 0.098 120.657 120.500 0.098 0.000 2.120 90 R HA -0.001 4.339 4.340 0.001 0.000 0.234 90 R C 2.470 178.797 176.300 0.046 0.000 1.123 90 R CA 0.509 56.642 56.100 0.056 0.000 0.975 90 R CB -0.192 30.127 30.300 0.032 0.000 0.866 90 R HN 0.224 nan 8.270 nan 0.000 0.446 91 L N -0.048 121.204 121.223 0.049 0.000 2.093 91 L HA -0.122 4.219 4.340 0.001 0.000 0.208 91 L C 2.164 179.076 176.870 0.070 0.000 1.085 91 L CA 1.004 55.868 54.840 0.041 0.000 0.755 91 L CB -0.312 41.764 42.059 0.028 0.000 0.904 91 L HN 0.133 nan 8.230 nan 0.000 0.435 92 S N 0.575 116.331 115.700 0.094 0.000 2.419 92 S HA -0.106 4.364 4.470 0.001 0.000 0.233 92 S C 1.686 176.316 174.600 0.051 0.000 1.016 92 S CA 1.324 59.571 58.200 0.078 0.000 0.974 92 S CB -0.236 63.014 63.200 0.084 0.000 0.786 92 S HN 0.569 nan 8.310 nan 0.000 0.492 93 I N -1.372 119.227 120.570 0.049 0.000 3.928 93 I HA 0.300 4.470 4.170 0.001 0.000 0.335 93 I C -0.199 175.941 176.117 0.037 0.000 1.325 93 I CA -0.341 60.982 61.300 0.038 0.000 1.107 93 I CB -0.047 37.976 38.000 0.039 0.000 1.014 93 I HN -0.150 nan 8.210 nan 0.000 0.400 94 V N 2.860 122.798 119.914 0.039 0.000 2.529 94 V HA 0.026 4.146 4.120 0.001 0.000 0.292 94 V C 1.316 177.432 176.094 0.036 0.000 1.028 94 V CA 0.383 62.707 62.300 0.040 0.000 1.074 94 V CB 0.809 32.659 31.823 0.044 0.000 0.958 94 V HN 0.413 nan 8.190 nan 0.000 0.481 95 K N 1.949 122.370 120.400 0.035 0.000 2.305 95 K HA 0.048 4.368 4.320 0.001 0.000 0.199 95 K C 0.758 177.372 176.600 0.024 0.000 1.047 95 K CA 0.270 56.575 56.287 0.029 0.000 0.976 95 K CB 0.082 32.600 32.500 0.031 0.000 0.765 95 K HN 0.668 nan 8.250 nan 0.000 0.474 96 T N 3.533 118.105 114.554 0.029 0.000 2.930 96 T HA 0.104 4.454 4.350 0.001 0.000 0.306 96 T C -2.504 172.205 174.700 0.015 0.000 1.045 96 T CA -1.154 60.959 62.100 0.022 0.000 1.134 96 T CB 0.975 69.864 68.868 0.035 0.000 0.961 96 T HN -0.100 nan 8.240 nan 0.000 0.545 97 P HA 0.169 nan 4.420 nan 0.000 0.265 97 P C -0.598 176.703 177.300 0.002 0.000 1.193 97 P CA 0.300 63.399 63.100 -0.002 0.000 0.765 97 P CB 0.365 32.056 31.700 -0.014 0.000 0.823 98 M N 3.471 123.078 119.600 0.012 0.000 2.395 98 M HA 0.491 4.971 4.480 0.001 0.000 0.307 98 M C -0.551 175.763 176.300 0.024 0.000 1.091 98 M CA -0.399 54.914 55.300 0.023 0.000 0.919 98 M CB 2.021 34.647 32.600 0.043 0.000 1.662 98 M HN 0.134 nan 8.290 nan 0.000 0.440 99 I N 1.818 122.404 120.570 0.026 0.000 2.498 99 I HA 0.661 4.831 4.170 0.001 0.000 0.290 99 I C -0.392 175.757 176.117 0.053 0.000 1.032 99 I CA -0.941 60.374 61.300 0.025 0.000 1.073 99 I CB 2.161 40.165 38.000 0.008 0.000 1.251 99 I HN 0.742 nan 8.210 nan 0.000 0.426 100 A N 4.672 127.517 122.820 0.042 0.000 2.260 100 A HA 0.792 5.113 4.320 0.001 0.000 0.314 100 A C -0.003 177.562 177.584 -0.031 0.000 1.257 100 A CA -0.505 51.562 52.037 0.049 0.000 0.871 100 A CB 0.913 19.907 19.000 -0.009 0.000 1.166 100 A HN 0.817 nan 8.150 nan 0.000 0.522 101 A N 3.278 126.122 122.820 0.040 0.000 2.736 101 A HA 0.523 4.843 4.320 0.001 0.000 0.335 101 A C -0.095 177.468 177.584 -0.035 0.000 1.446 101 A CA -0.356 51.688 52.037 0.012 0.000 1.028 101 A CB -0.362 18.678 19.000 0.066 0.000 1.154 101 A HN 0.903 nan 8.150 nan 0.000 0.507 102 V N 4.628 124.396 119.914 -0.243 0.000 2.390 102 V HA -0.031 4.090 4.120 0.001 0.000 0.260 102 V C 1.312 177.343 176.094 -0.106 0.000 1.043 102 V CA 0.225 62.304 62.300 -0.368 0.000 1.047 102 V CB -0.611 30.975 31.823 -0.396 0.000 1.066 102 V HN 0.980 nan 8.190 nan 0.000 0.481 103 N N 4.200 122.924 118.700 0.039 0.000 2.376 103 N HA 0.056 4.796 4.740 0.001 0.000 0.177 103 N C 0.760 176.254 175.510 -0.027 0.000 1.024 103 N CA 1.088 54.151 53.050 0.022 0.000 0.893 103 N CB 0.743 39.272 38.487 0.070 0.000 0.980 103 N HN 0.595 nan 8.380 nan 0.000 0.439 104 G N 0.371 109.153 108.800 -0.030 0.000 3.100 104 G HA2 0.475 4.435 3.960 0.001 0.000 0.174 104 G HA3 0.475 4.435 3.960 0.001 0.000 0.174 104 G C -1.085 173.706 174.900 -0.182 0.000 1.136 104 G CA -0.786 44.259 45.100 -0.091 0.000 0.881 104 G HN 0.075 nan 8.290 nan 0.000 0.616 105 L N 1.271 122.411 121.223 -0.140 0.000 2.490 105 L HA 0.417 4.757 4.340 0.001 0.000 0.274 105 L C 0.431 177.226 176.870 -0.126 0.000 1.201 105 L CA 0.034 54.761 54.840 -0.188 0.000 0.869 105 L CB 0.981 42.979 42.059 -0.101 0.000 1.123 105 L HN 0.534 nan 8.230 nan 0.000 0.484 106 A N 6.496 129.155 122.820 -0.267 0.000 2.763 106 A HA 0.658 4.979 4.320 0.001 0.000 0.325 106 A C -0.633 176.899 177.584 -0.085 0.000 1.209 106 A CA -0.472 51.531 52.037 -0.058 0.000 0.764 106 A CB 0.282 19.191 19.000 -0.152 0.000 1.120 106 A HN 0.596 nan 8.150 nan 0.000 0.463 107 L N 1.333 122.572 121.223 0.027 0.000 2.330 107 L HA 0.796 5.136 4.340 0.001 0.000 0.271 107 L C 1.383 178.354 176.870 0.168 0.000 1.013 107 L CA -0.266 54.595 54.840 0.035 0.000 0.816 107 L CB 1.481 43.554 42.059 0.022 0.000 1.287 107 L HN 0.909 nan 8.230 nan 0.000 0.435 108 G N 1.615 110.546 108.800 0.218 0.000 2.660 108 G HA2 -0.365 3.596 3.960 0.001 0.000 0.321 108 G HA3 -0.365 3.596 3.960 0.001 0.000 0.321 108 G C 0.945 176.074 174.900 0.381 0.000 1.246 108 G CA 0.582 45.907 45.100 0.375 0.000 1.000 108 G HN 1.037 nan 8.290 nan 0.000 0.550 109 G N 0.387 109.366 108.800 0.298 0.000 2.475 109 G HA2 0.149 4.109 3.960 0.001 0.000 0.220 109 G HA3 0.149 4.109 3.960 0.001 0.000 0.220 109 G C 1.854 177.034 174.900 0.466 0.000 1.125 109 G CA 2.004 47.302 45.100 0.330 0.000 0.755 109 G HN 1.727 nan 8.290 nan 0.000 0.565 110 G N 0.276 109.308 108.800 0.386 0.000 2.418 110 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 110 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 110 G C 1.598 176.837 174.900 0.566 0.000 1.158 110 G CA 0.857 46.217 45.100 0.434 0.000 0.771 110 G HN 0.290 nan 8.290 nan 0.000 0.545 111 F N 1.853 121.935 119.950 0.221 0.000 2.186 111 F HA 0.070 4.598 4.527 0.001 0.000 0.299 111 F C 2.476 178.407 175.800 0.219 0.000 1.090 111 F CA 1.254 59.325 58.000 0.118 0.000 1.307 111 F CB -0.549 38.255 39.000 -0.326 0.000 1.019 111 F HN 0.305 nan 8.300 nan 0.000 0.489 112 E N -0.170 120.267 120.200 0.395 0.000 2.150 112 E HA -0.209 4.141 4.350 0.001 0.000 0.193 112 E C 2.105 178.965 176.600 0.433 0.000 0.985 112 E CA 1.079 57.621 56.400 0.236 0.000 0.814 112 E CB -0.345 29.334 29.700 -0.036 0.000 0.752 112 E HN 0.313 nan 8.360 nan 0.000 0.466 113 L N 0.846 122.454 121.223 0.641 0.000 2.056 113 L HA -0.057 4.283 4.340 0.001 0.000 0.207 113 L C 2.162 179.313 176.870 0.469 0.000 1.078 113 L CA 1.847 57.062 54.840 0.625 0.000 0.749 113 L CB -0.531 41.842 42.059 0.523 0.000 0.901 113 L HN 0.014 nan 8.230 nan 0.000 0.433 114 A N -0.446 122.660 122.820 0.476 0.000 1.898 114 A HA -0.137 4.184 4.320 0.001 0.000 0.216 114 A C 2.231 179.919 177.584 0.173 0.000 1.181 114 A CA 1.840 54.029 52.037 0.255 0.000 0.620 114 A CB -0.907 18.180 19.000 0.144 0.000 0.819 114 A HN 0.495 nan 8.150 nan 0.000 0.442 115 L N -0.161 121.166 121.223 0.174 0.000 2.265 115 L HA -0.121 4.220 4.340 0.001 0.000 0.215 115 L C 2.403 179.321 176.870 0.080 0.000 1.117 115 L CA 1.143 56.020 54.840 0.061 0.000 0.782 115 L CB -0.278 41.754 42.059 -0.045 0.000 0.914 115 L HN 0.282 nan 8.230 nan 0.000 0.441 116 S N -1.413 114.382 115.700 0.159 0.000 2.515 116 S HA -0.022 4.449 4.470 0.001 0.000 0.231 116 S C 0.925 175.592 174.600 0.110 0.000 0.987 116 S CA 0.041 58.335 58.200 0.156 0.000 0.936 116 S CB -0.283 63.064 63.200 0.246 0.000 0.766 116 S HN 0.364 nan 8.310 nan 0.000 0.528 117 C N 2.097 121.459 119.300 0.103 0.000 2.422 117 C HA 0.267 4.727 4.460 0.001 0.000 0.364 117 C C 1.724 176.736 174.990 0.037 0.000 1.251 117 C CA -0.911 58.150 59.018 0.073 0.000 2.441 117 C CB 0.575 28.364 27.740 0.081 0.000 2.393 117 C HN 0.467 nan 8.230 nan 0.000 0.606 118 D N 0.175 120.589 120.400 0.023 0.000 2.137 118 D HA 0.060 4.701 4.640 0.001 0.000 0.202 118 D C 0.174 176.470 176.300 -0.006 0.000 0.970 118 D CA 1.368 55.371 54.000 0.005 0.000 0.837 118 D CB 0.154 40.956 40.800 0.002 0.000 0.981 118 D HN 0.418 nan 8.370 nan 0.000 0.475 119 L N 0.446 121.666 121.223 -0.005 0.000 2.388 119 L HA 0.509 4.849 4.340 0.001 0.000 0.264 119 L C -0.603 176.255 176.870 -0.020 0.000 0.998 119 L CA -0.712 54.118 54.840 -0.017 0.000 0.817 119 L CB 2.944 44.994 42.059 -0.016 0.000 1.338 119 L HN -0.266 nan 8.230 nan 0.000 0.414 120 I N 2.320 122.867 120.570 -0.038 0.000 2.439 120 I HA 0.366 4.536 4.170 0.001 0.000 0.285 120 I C -0.808 175.282 176.117 -0.046 0.000 1.021 120 I CA -0.723 60.545 61.300 -0.053 0.000 1.091 120 I CB 2.281 40.229 38.000 -0.088 0.000 1.242 120 I HN 0.169 nan 8.210 nan 0.000 0.439 121 V N 5.701 125.593 119.914 -0.036 0.000 2.370 121 V HA 0.695 4.816 4.120 0.001 0.000 0.283 121 V C 0.268 176.349 176.094 -0.022 0.000 1.023 121 V CA -0.372 61.914 62.300 -0.024 0.000 0.857 121 V CB 1.386 33.200 31.823 -0.015 0.000 0.985 121 V HN 0.810 nan 8.190 nan 0.000 0.443 122 A N 3.627 126.446 122.820 -0.002 0.000 2.365 122 A HA 0.761 5.081 4.320 0.001 0.000 0.318 122 A C 0.033 177.614 177.584 -0.005 0.000 1.091 122 A CA -0.495 51.551 52.037 0.015 0.000 0.763 122 A CB 1.688 20.764 19.000 0.127 0.000 1.248 122 A HN 0.771 nan 8.150 nan 0.000 0.442 123 S N 1.064 116.744 115.700 -0.032 0.000 2.564 123 S HA 0.206 4.677 4.470 0.001 0.000 0.278 123 S C 1.510 176.085 174.600 -0.041 0.000 1.333 123 S CA 0.138 58.317 58.200 -0.035 0.000 1.048 123 S CB 0.367 63.540 63.200 -0.045 0.000 0.900 123 S HN 1.559 nan 8.310 nan 0.000 0.505 124 S N 3.799 119.482 115.700 -0.028 0.000 2.493 124 S HA -0.061 4.410 4.470 0.001 0.000 0.243 124 S C 1.470 176.043 174.600 -0.045 0.000 0.991 124 S CA 0.685 58.870 58.200 -0.026 0.000 0.957 124 S CB -0.458 62.732 63.200 -0.017 0.000 0.756 124 S HN 0.934 nan 8.310 nan 0.000 0.521 125 A N 0.637 123.421 122.820 -0.061 0.000 2.275 125 A HA 0.734 5.055 4.320 0.001 0.000 0.212 125 A C 1.097 178.600 177.584 -0.134 0.000 1.201 125 A CA 0.186 52.177 52.037 -0.077 0.000 0.843 125 A CB -0.496 18.469 19.000 -0.059 0.000 0.873 125 A HN 0.722 nan 8.150 nan 0.000 0.492 126 A N 0.379 123.088 122.820 -0.184 0.000 2.407 126 A HA 0.532 4.853 4.320 0.001 0.000 0.248 126 A C 0.015 177.298 177.584 -0.502 0.000 1.082 126 A CA -0.079 51.736 52.037 -0.369 0.000 0.785 126 A CB 0.182 18.918 19.000 -0.441 0.000 1.020 126 A HN 0.491 nan 8.150 nan 0.000 0.489 127 E N 0.103 119.894 120.200 -0.682 0.000 2.288 127 E HA 0.608 4.959 4.350 0.001 0.000 0.268 127 E C -1.710 174.290 176.600 -1.001 0.000 0.885 127 E CA -0.288 55.741 56.400 -0.618 0.000 0.767 127 E CB 1.977 31.491 29.700 -0.311 0.000 1.220 127 E HN 0.531 nan 8.360 nan 0.000 0.427 128 F N 0.087 119.724 119.950 -0.521 0.000 2.577 128 F HA 0.796 5.324 4.527 0.000 0.000 0.318 128 F C 0.608 175.972 175.800 -0.727 0.000 1.065 128 F CA -0.439 57.004 58.000 -0.929 0.000 0.929 128 F CB 2.639 40.730 39.000 -1.515 0.000 1.237 128 F HN 0.578 nan 8.300 nan 0.000 0.468 129 G N 0.418 108.897 108.800 -0.534 0.000 2.340 129 G HA2 0.460 4.420 3.960 0.001 0.000 0.298 129 G HA3 0.460 4.420 3.960 0.001 0.000 0.298 129 G C -2.411 172.401 174.900 -0.145 0.000 1.498 129 G CA -0.853 44.145 45.100 -0.170 0.000 0.847 129 G HN 0.262 nan 8.290 nan 0.000 0.594 130 F N 1.772 121.908 119.950 0.311 0.000 2.451 130 F HA 0.409 4.937 4.527 0.001 0.000 0.367 130 F C -1.330 174.580 175.800 0.184 0.000 1.100 130 F CA -2.314 55.828 58.000 0.237 0.000 1.171 130 F CB 2.460 41.577 39.000 0.195 0.000 1.405 130 F HN 0.246 nan 8.300 nan 0.000 0.482 131 P HA -0.075 nan 4.420 nan 0.000 0.237 131 P C 0.900 178.310 177.300 0.183 0.000 1.178 131 P CA 0.799 64.022 63.100 0.206 0.000 0.766 131 P CB 0.475 32.263 31.700 0.148 0.000 0.876 132 E N 0.378 120.701 120.200 0.205 0.000 2.164 132 E HA -0.195 4.155 4.350 0.001 0.000 0.206 132 E C 2.013 178.681 176.600 0.115 0.000 1.032 132 E CA 1.340 57.827 56.400 0.145 0.000 0.832 132 E CB -1.456 28.318 29.700 0.124 0.000 0.742 132 E HN 0.060 nan 8.360 nan 0.000 0.460 133 V N 1.431 121.425 119.914 0.133 0.000 2.469 133 V HA -0.257 3.864 4.120 0.001 0.000 0.251 133 V C 1.175 177.319 176.094 0.082 0.000 1.064 133 V CA 1.958 64.324 62.300 0.110 0.000 1.066 133 V CB -0.312 31.600 31.823 0.148 0.000 0.667 133 V HN 0.330 nan 8.190 nan 0.000 0.461 134 N N -0.075 118.680 118.700 0.092 0.000 2.521 134 N HA 0.078 4.819 4.740 0.001 0.000 0.188 134 N C 1.203 176.748 175.510 0.059 0.000 1.146 134 N CA 0.735 53.826 53.050 0.069 0.000 0.893 134 N CB 0.152 38.685 38.487 0.076 0.000 0.975 134 N HN 0.468 nan 8.380 nan 0.000 0.451 135 L N -0.984 120.278 121.223 0.065 0.000 2.693 135 L HA 0.265 4.605 4.340 0.001 0.000 0.235 135 L C 1.091 177.989 176.870 0.047 0.000 1.127 135 L CA 0.082 54.956 54.840 0.057 0.000 0.914 135 L CB 0.099 42.200 42.059 0.069 0.000 1.193 135 L HN 0.122 nan 8.230 nan 0.000 0.502 136 G N 0.906 109.731 108.800 0.043 0.000 2.176 136 G HA2 -0.266 3.694 3.960 0.001 0.000 0.253 136 G HA3 -0.266 3.694 3.960 0.001 0.000 0.253 136 G C 0.294 175.214 174.900 0.033 0.000 0.979 136 G CA 0.362 45.480 45.100 0.031 0.000 0.641 136 G HN 0.258 nan 8.290 nan 0.000 0.530 137 V N -2.768 117.172 119.914 0.044 0.000 4.781 137 V HA 0.987 5.107 4.120 0.001 0.000 0.288 137 V C 0.290 176.405 176.094 0.036 0.000 1.442 137 V CA -0.025 62.298 62.300 0.039 0.000 0.846 137 V CB 1.577 33.428 31.823 0.046 0.000 1.330 137 V HN 1.272 nan 8.190 nan 0.000 0.450 138 M N -1.828 117.780 119.600 0.013 0.000 2.773 138 M HA 0.753 5.233 4.480 0.001 0.000 0.270 138 M C -3.266 172.980 176.300 -0.089 0.000 1.238 138 M CA -1.624 53.662 55.300 -0.025 0.000 0.832 138 M CB 1.539 34.111 32.600 -0.047 0.000 1.672 138 M HN 0.340 nan 8.290 nan 0.000 0.480 139 P HA 0.286 nan 4.420 nan 0.000 0.271 139 P C 0.173 177.247 177.300 -0.377 0.000 1.216 139 P CA 0.141 63.057 63.100 -0.307 0.000 0.771 139 P CB 0.683 31.986 31.700 -0.661 0.000 0.864 140 G N 1.366 109.884 108.800 -0.471 0.000 3.274 140 G HA2 0.330 4.290 3.960 0.001 0.000 0.250 140 G HA3 0.330 4.290 3.960 0.001 0.000 0.250 140 G C 0.481 174.527 174.900 -1.423 0.000 1.024 140 G CA 0.111 44.715 45.100 -0.826 0.000 0.840 140 G HN 0.580 nan 8.290 nan 0.000 0.522 141 A N -0.023 122.178 122.820 -1.033 0.000 2.911 141 A HA 0.599 4.919 4.320 0.001 0.000 0.304 141 A C 1.466 178.658 177.584 -0.654 0.000 1.144 141 A CA 0.631 52.013 52.037 -1.092 0.000 0.988 141 A CB -0.527 17.385 19.000 -1.814 0.000 1.141 141 A HN 1.377 nan 8.150 nan 0.000 0.552 142 G N -0.961 107.539 108.800 -0.500 0.000 2.213 142 G HA2 -0.214 3.746 3.960 0.001 0.000 0.236 142 G HA3 -0.214 3.746 3.960 0.001 0.000 0.236 142 G C 1.470 176.162 174.900 -0.347 0.000 0.991 142 G CA 0.703 45.607 45.100 -0.327 0.000 0.629 142 G HN 1.462 nan 8.290 nan 0.000 0.517 143 G N 0.800 109.321 108.800 -0.466 0.000 2.529 143 G HA2 -0.142 3.818 3.960 0.001 0.000 0.219 143 G HA3 -0.142 3.818 3.960 0.001 0.000 0.219 143 G C 2.063 176.554 174.900 -0.683 0.000 1.177 143 G CA 3.216 47.903 45.100 -0.689 0.000 0.773 143 G HN 1.675 nan 8.290 nan 0.000 0.573 144 T N -1.894 112.306 114.554 -0.591 0.000 2.833 144 T HA -0.081 4.269 4.350 0.001 0.000 0.269 144 T C 2.233 176.771 174.700 -0.270 0.000 1.054 144 T CA 1.768 63.627 62.100 -0.402 0.000 1.135 144 T CB -0.148 68.530 68.868 -0.317 0.000 0.869 144 T HN 0.259 nan 8.240 nan 0.000 0.466 145 Q N 1.223 120.872 119.800 -0.252 0.000 2.008 145 Q HA 0.156 4.496 4.340 0.001 0.000 0.196 145 Q C 2.715 178.624 176.000 -0.152 0.000 0.973 145 Q CA 1.158 56.855 55.803 -0.177 0.000 0.826 145 Q CB -0.418 28.224 28.738 -0.160 0.000 0.894 145 Q HN 0.591 nan 8.270 nan 0.000 0.439 146 R N 0.343 120.743 120.500 -0.165 0.000 2.096 146 R HA -0.099 4.241 4.340 0.001 0.000 0.235 146 R C 2.356 178.574 176.300 -0.136 0.000 1.127 146 R CA 0.866 56.885 56.100 -0.135 0.000 0.968 146 R CB -0.420 29.801 30.300 -0.131 0.000 0.861 146 R HN 0.114 nan 8.270 nan 0.000 0.440 147 L N 0.666 121.792 121.223 -0.161 0.000 2.027 147 L HA -0.119 4.221 4.340 0.001 0.000 0.206 147 L C 2.007 178.834 176.870 -0.071 0.000 1.074 147 L CA 1.935 56.709 54.840 -0.108 0.000 0.745 147 L CB -0.652 41.381 42.059 -0.043 0.000 0.898 147 L HN 0.041 nan 8.230 nan 0.000 0.433 148 T N -0.357 114.143 114.554 -0.090 0.000 2.720 148 T HA -0.208 4.142 4.350 0.001 0.000 0.268 148 T C 1.854 176.517 174.700 -0.062 0.000 1.037 148 T CA 1.709 63.765 62.100 -0.074 0.000 1.144 148 T CB -0.187 68.622 68.868 -0.099 0.000 0.864 148 T HN 0.340 nan 8.240 nan 0.000 0.444 149 K N 0.442 120.800 120.400 -0.070 0.000 2.211 149 K HA 0.111 4.432 4.320 0.001 0.000 0.203 149 K C 2.098 178.669 176.600 -0.047 0.000 1.050 149 K CA 0.736 56.989 56.287 -0.056 0.000 0.945 149 K CB -0.141 32.324 32.500 -0.059 0.000 0.732 149 K HN 0.325 nan 8.250 nan 0.000 0.451 150 L N 0.428 121.619 121.223 -0.052 0.000 2.162 150 L HA 0.028 4.368 4.340 0.001 0.000 0.205 150 L C 2.043 178.895 176.870 -0.030 0.000 1.086 150 L CA 0.801 55.614 54.840 -0.046 0.000 0.778 150 L CB 0.014 42.036 42.059 -0.061 0.000 0.928 150 L HN 0.196 nan 8.230 nan 0.000 0.446 151 I N -3.648 116.911 120.570 -0.018 0.000 4.147 151 I HA 0.518 4.689 4.170 0.001 0.000 0.329 151 I C 0.572 176.696 176.117 0.012 0.000 1.424 151 I CA -0.208 61.097 61.300 0.008 0.000 1.127 151 I CB 0.289 38.313 38.000 0.040 0.000 1.128 151 I HN 0.109 nan 8.210 nan 0.000 0.417 152 G N 2.892 111.686 108.800 -0.010 0.000 2.733 152 G HA2 -0.164 3.796 3.960 0.001 0.000 0.686 152 G HA3 -0.164 3.796 3.960 0.001 0.000 0.686 152 G C -2.104 172.777 174.900 -0.031 0.000 1.373 152 G CA -0.229 44.859 45.100 -0.020 0.000 0.838 152 G HN 0.130 nan 8.290 nan 0.000 0.588 153 P HA -0.101 nan 4.420 nan 0.000 0.216 153 P C 1.669 178.900 177.300 -0.114 0.000 1.153 153 P CA 1.394 64.437 63.100 -0.094 0.000 0.848 153 P CB 0.057 31.698 31.700 -0.097 0.000 0.787 154 K N 0.469 120.820 120.400 -0.082 0.000 2.009 154 K HA -0.125 4.196 4.320 0.001 0.000 0.210 154 K C 2.390 178.949 176.600 -0.070 0.000 1.049 154 K CA 1.441 57.677 56.287 -0.084 0.000 0.929 154 K CB -0.614 31.858 32.500 -0.047 0.000 0.714 154 K HN 0.207 nan 8.250 nan 0.000 0.440 155 R N 0.162 120.660 120.500 -0.003 0.000 2.090 155 R HA 0.002 4.342 4.340 0.001 0.000 0.228 155 R C 2.416 178.815 176.300 0.166 0.000 1.110 155 R CA 0.959 57.108 56.100 0.081 0.000 0.973 155 R CB -0.305 30.095 30.300 0.166 0.000 0.869 155 R HN 0.191 nan 8.270 nan 0.000 0.440 156 A N 1.477 124.353 122.820 0.094 0.000 1.883 156 A HA -0.152 4.168 4.320 0.001 0.000 0.217 156 A C 2.163 179.744 177.584 -0.005 0.000 1.186 156 A CA 1.170 53.264 52.037 0.095 0.000 0.624 156 A CB -0.647 18.344 19.000 -0.015 0.000 0.822 156 A HN 0.184 nan 8.150 nan 0.000 0.444 157 L N -0.765 120.327 121.223 -0.219 0.000 2.079 157 L HA -0.248 4.092 4.340 0.001 0.000 0.210 157 L C 2.709 179.389 176.870 -0.317 0.000 1.081 157 L CA 1.955 56.473 54.840 -0.537 0.000 0.752 157 L CB -0.510 41.002 42.059 -0.912 0.000 0.896 157 L HN 0.659 nan 8.230 nan 0.000 0.433 158 E N -0.214 119.885 120.200 -0.168 0.000 2.038 158 E HA -0.267 4.084 4.350 0.001 0.000 0.195 158 E C 2.105 178.655 176.600 -0.084 0.000 1.000 158 E CA 1.946 58.264 56.400 -0.137 0.000 0.803 158 E CB -0.240 29.286 29.700 -0.290 0.000 0.750 158 E HN 0.452 nan 8.360 nan 0.000 0.448 159 W N 0.524 121.871 121.300 0.079 0.000 2.388 159 W HA -0.025 4.636 4.660 0.000 0.000 0.294 159 W C 2.239 178.877 176.519 0.199 0.000 1.212 159 W CA 0.303 57.736 57.345 0.147 0.000 1.271 159 W CB -0.131 29.436 29.460 0.179 0.000 1.126 159 W HN 0.135 nan 8.180 nan 0.000 0.535 160 L N -1.769 119.661 121.223 0.346 0.000 2.131 160 L HA -0.120 4.220 4.340 0.001 0.000 0.206 160 L C 2.153 179.220 176.870 0.329 0.000 1.087 160 L CA 0.717 55.716 54.840 0.266 0.000 0.767 160 L CB -0.677 41.416 42.059 0.057 0.000 0.917 160 L HN 0.071 nan 8.230 nan 0.000 0.441 161 W N 0.309 121.661 121.300 0.086 0.000 2.518 161 W HA -0.049 4.611 4.660 0.000 0.000 0.273 161 W C 2.737 179.283 176.519 0.045 0.000 1.247 161 W CA 1.536 58.907 57.345 0.043 0.000 1.288 161 W CB -0.862 28.605 29.460 0.011 0.000 1.107 161 W HN 0.296 nan 8.180 nan 0.000 0.586 162 T N -4.604 110.116 114.554 0.276 0.000 3.039 162 T HA 0.299 4.649 4.350 0.001 0.000 0.250 162 T C 1.775 176.586 174.700 0.184 0.000 1.052 162 T CA 0.920 63.118 62.100 0.165 0.000 1.125 162 T CB -0.074 68.840 68.868 0.076 0.000 0.908 162 T HN 0.194 nan 8.240 nan 0.000 0.473 163 G N 1.870 110.829 108.800 0.265 0.000 2.153 163 G HA2 -0.041 3.919 3.960 0.001 0.000 0.252 163 G HA3 -0.041 3.919 3.960 0.001 0.000 0.252 163 G C 0.336 175.399 174.900 0.272 0.000 0.994 163 G CA 0.139 45.409 45.100 0.283 0.000 0.698 163 G HN 1.180 nan 8.290 nan 0.000 0.521 164 A N -0.378 122.624 122.820 0.304 0.000 2.406 164 A HA 0.693 5.013 4.320 0.001 0.000 0.243 164 A C 0.870 178.716 177.584 0.437 0.000 1.082 164 A CA 0.164 52.386 52.037 0.307 0.000 0.786 164 A CB 0.327 19.453 19.000 0.210 0.000 1.029 164 A HN 0.560 nan 8.150 nan 0.000 0.495 165 R N 0.309 120.991 120.500 0.304 0.000 2.404 165 R HA 0.429 4.769 4.340 0.001 0.000 0.291 165 R C -0.276 176.143 176.300 0.198 0.000 1.025 165 R CA -0.207 55.989 56.100 0.159 0.000 0.991 165 R CB 1.183 31.508 30.300 0.041 0.000 1.053 165 R HN 0.813 nan 8.270 nan 0.000 0.479 166 M N 2.217 121.733 119.600 -0.140 0.000 2.268 166 M HA 0.223 4.704 4.480 0.001 0.000 0.344 166 M C -0.227 176.007 176.300 -0.111 0.000 1.106 166 M CA -0.437 54.676 55.300 -0.311 0.000 1.010 166 M CB 1.709 33.750 32.600 -0.931 0.000 1.649 166 M HN 0.758 nan 8.290 nan 0.000 0.443 167 S N 3.658 119.345 115.700 -0.022 0.000 2.593 167 S HA 0.396 4.867 4.470 0.001 0.000 0.269 167 S C 1.003 175.630 174.600 0.045 0.000 1.334 167 S CA -0.143 58.053 58.200 -0.006 0.000 1.015 167 S CB 1.251 64.462 63.200 0.018 0.000 0.912 167 S HN 0.829 nan 8.310 nan 0.000 0.541 168 A N 1.745 124.601 122.820 0.061 0.000 1.933 168 A HA -0.097 4.223 4.320 0.001 0.000 0.218 168 A C 2.082 179.697 177.584 0.052 0.000 1.175 168 A CA 1.979 54.113 52.037 0.162 0.000 0.628 168 A CB -1.016 18.043 19.000 0.098 0.000 0.814 168 A HN 0.952 nan 8.150 nan 0.000 0.444 169 K N 0.613 121.028 120.400 0.024 0.000 2.001 169 K HA -0.236 4.085 4.320 0.001 0.000 0.214 169 K C 1.931 178.533 176.600 0.004 0.000 1.050 169 K CA 2.381 58.674 56.287 0.011 0.000 0.934 169 K CB -0.466 32.043 32.500 0.015 0.000 0.718 169 K HN 0.559 nan 8.250 nan 0.000 0.443 170 E N -0.689 119.517 120.200 0.010 0.000 2.110 170 E HA -0.149 4.201 4.350 0.001 0.000 0.193 170 E C 1.748 178.317 176.600 -0.051 0.000 0.988 170 E CA 1.112 57.517 56.400 0.009 0.000 0.804 170 E CB -0.304 29.429 29.700 0.056 0.000 0.745 170 E HN 0.427 nan 8.360 nan 0.000 0.458 171 A N 1.198 123.954 122.820 -0.106 0.000 1.908 171 A HA -0.275 4.045 4.320 0.001 0.000 0.218 171 A C 2.130 179.621 177.584 -0.155 0.000 1.181 171 A CA 1.816 53.724 52.037 -0.215 0.000 0.627 171 A CB -0.676 18.091 19.000 -0.389 0.000 0.818 171 A HN 0.506 nan 8.150 nan 0.000 0.445 172 E N -0.442 119.702 120.200 -0.094 0.000 2.072 172 E HA -0.239 4.111 4.350 0.001 0.000 0.191 172 E C 2.125 178.697 176.600 -0.047 0.000 0.985 172 E CA 1.243 57.603 56.400 -0.067 0.000 0.801 172 E CB -0.184 29.493 29.700 -0.038 0.000 0.750 172 E HN 0.759 nan 8.360 nan 0.000 0.452 173 Q N 0.043 119.825 119.800 -0.031 0.000 2.170 173 Q HA -0.094 4.246 4.340 0.001 0.000 0.203 173 Q C 2.259 178.250 176.000 -0.014 0.000 0.976 173 Q CA 1.036 56.831 55.803 -0.013 0.000 0.858 173 Q CB 0.052 28.794 28.738 0.006 0.000 0.907 173 Q HN 0.376 nan 8.270 nan 0.000 0.433 174 L N -1.139 120.067 121.223 -0.028 0.000 2.478 174 L HA 0.043 4.383 4.340 0.001 0.000 0.223 174 L C 1.207 178.053 176.870 -0.040 0.000 1.140 174 L CA 0.613 55.439 54.840 -0.024 0.000 0.842 174 L CB -0.021 42.017 42.059 -0.035 0.000 0.953 174 L HN 0.467 nan 8.230 nan 0.000 0.452 175 G N -0.258 108.508 108.800 -0.056 0.000 2.157 175 G HA2 -0.267 3.694 3.960 0.001 0.000 0.239 175 G HA3 -0.267 3.694 3.960 0.001 0.000 0.239 175 G C 0.712 175.564 174.900 -0.079 0.000 0.982 175 G CA 0.319 45.385 45.100 -0.057 0.000 0.650 175 G HN 0.328 nan 8.290 nan 0.000 0.527 176 I N -0.405 120.095 120.570 -0.117 0.000 2.494 176 I HA 0.129 4.299 4.170 0.001 0.000 0.250 176 I C 1.131 177.140 176.117 -0.181 0.000 1.112 176 I CA 0.700 61.908 61.300 -0.154 0.000 1.438 176 I CB 0.061 37.933 38.000 -0.213 0.000 1.111 176 I HN 0.064 nan 8.210 nan 0.000 0.431 177 V N 2.145 121.941 119.914 -0.196 0.000 2.483 177 V HA 0.190 4.311 4.120 0.001 0.000 0.295 177 V C 0.731 176.770 176.094 -0.091 0.000 1.035 177 V CA -0.513 61.689 62.300 -0.163 0.000 0.896 177 V CB 1.596 33.313 31.823 -0.176 0.000 0.986 177 V HN 0.223 nan 8.190 nan 0.000 0.447 178 N N 3.537 122.196 118.700 -0.067 0.000 2.250 178 N HA 0.024 4.764 4.740 0.001 0.000 0.181 178 N C 0.515 176.004 175.510 -0.034 0.000 1.017 178 N CA 0.707 53.730 53.050 -0.045 0.000 0.866 178 N CB 0.345 38.811 38.487 -0.036 0.000 0.985 178 N HN 0.738 nan 8.380 nan 0.000 0.429 179 R N -0.695 119.787 120.500 -0.030 0.000 2.594 179 R HA 0.463 4.804 4.340 0.001 0.000 0.265 179 R C -1.787 174.505 176.300 -0.013 0.000 1.070 179 R CA -0.660 55.428 56.100 -0.020 0.000 0.909 179 R CB 1.097 31.388 30.300 -0.015 0.000 1.243 179 R HN -0.312 nan 8.270 nan 0.000 0.455 180 V N 2.740 122.649 119.914 -0.009 0.000 2.398 180 V HA 0.581 4.701 4.120 0.001 0.000 0.286 180 V C 0.210 176.301 176.094 -0.005 0.000 1.026 180 V CA -0.541 61.757 62.300 -0.003 0.000 0.868 180 V CB 1.382 33.205 31.823 0.000 0.000 0.982 180 V HN 0.660 nan 8.190 nan 0.000 0.443 181 V N 1.652 121.562 119.914 -0.006 0.000 3.102 181 V HA 0.717 4.837 4.120 0.001 0.000 0.312 181 V C 0.045 176.134 176.094 -0.008 0.000 1.135 181 V CA -0.742 61.554 62.300 -0.006 0.000 1.022 181 V CB 2.044 33.863 31.823 -0.005 0.000 1.056 181 V HN 0.670 nan 8.190 nan 0.000 0.436 182 S N 3.032 118.728 115.700 -0.007 0.000 2.558 182 S HA 0.209 4.679 4.470 0.001 0.000 0.288 182 S C -1.665 172.930 174.600 -0.009 0.000 1.318 182 S CA 0.100 58.295 58.200 -0.008 0.000 1.056 182 S CB 0.924 64.121 63.200 -0.005 0.000 0.853 182 S HN 0.841 nan 8.310 nan 0.000 0.505 183 P HA -0.205 nan 4.420 nan 0.000 0.216 183 P C 1.631 178.928 177.300 -0.005 0.000 1.153 183 P CA 1.037 64.130 63.100 -0.012 0.000 0.858 183 P CB 0.067 31.758 31.700 -0.015 0.000 0.789 184 E N -0.039 120.159 120.200 -0.004 0.000 2.274 184 E HA -0.109 4.241 4.350 0.001 0.000 0.194 184 E C 1.666 178.267 176.600 0.001 0.000 0.996 184 E CA 1.010 57.410 56.400 -0.001 0.000 0.840 184 E CB -1.013 28.687 29.700 -0.001 0.000 0.772 184 E HN 0.302 nan 8.360 nan 0.000 0.491 185 L N 0.619 121.842 121.223 -0.001 0.000 2.567 185 L HA 0.035 4.376 4.340 0.001 0.000 0.225 185 L C 2.271 179.142 176.870 0.001 0.000 1.119 185 L CA -0.159 54.681 54.840 0.000 0.000 0.871 185 L CB -0.238 41.820 42.059 -0.001 0.000 1.036 185 L HN 0.106 nan 8.230 nan 0.000 0.459 186 L N 0.558 121.782 121.223 0.002 0.000 1.951 186 L HA -0.284 4.057 4.340 0.001 0.000 0.222 186 L C 2.461 179.336 176.870 0.007 0.000 1.078 186 L CA 2.202 57.044 54.840 0.003 0.000 0.778 186 L CB -0.504 41.559 42.059 0.005 0.000 0.893 186 L HN 0.177 nan 8.230 nan 0.000 0.436 187 M N -0.564 119.043 119.600 0.012 0.000 2.202 187 M HA -0.197 4.284 4.480 0.001 0.000 0.262 187 M C 2.228 178.533 176.300 0.008 0.000 1.063 187 M CA 1.670 56.978 55.300 0.014 0.000 1.097 187 M CB -1.390 31.220 32.600 0.017 0.000 1.382 187 M HN 0.567 nan 8.290 nan 0.000 0.413 188 E N 0.212 120.415 120.200 0.005 0.000 2.047 188 E HA -0.196 4.154 4.350 0.001 0.000 0.191 188 E C 1.735 178.336 176.600 0.001 0.000 0.987 188 E CA 1.059 57.461 56.400 0.003 0.000 0.799 188 E CB 0.225 29.926 29.700 0.003 0.000 0.752 188 E HN 0.353 nan 8.360 nan 0.000 0.449 189 E N 0.062 120.263 120.200 0.001 0.000 2.106 189 E HA -0.118 4.232 4.350 0.001 0.000 0.192 189 E C 2.176 178.775 176.600 -0.002 0.000 0.984 189 E CA 1.366 57.765 56.400 -0.001 0.000 0.806 189 E CB -0.385 29.314 29.700 -0.002 0.000 0.750 189 E HN 0.296 nan 8.360 nan 0.000 0.458 190 T N 1.555 116.109 114.554 0.000 0.000 2.674 190 T HA -0.112 4.239 4.350 0.001 0.000 0.265 190 T C 1.811 176.509 174.700 -0.004 0.000 1.039 190 T CA 1.142 63.242 62.100 -0.000 0.000 1.150 190 T CB -0.068 68.804 68.868 0.007 0.000 0.864 190 T HN 0.062 nan 8.240 nan 0.000 0.427 191 M N 0.799 120.396 119.600 -0.004 0.000 2.358 191 M HA 0.044 4.524 4.480 0.001 0.000 0.264 191 M C 2.218 178.512 176.300 -0.009 0.000 1.064 191 M CA 1.095 56.389 55.300 -0.009 0.000 1.093 191 M CB -1.005 31.591 32.600 -0.007 0.000 1.401 191 M HN 0.194 nan 8.290 nan 0.000 0.440 192 R N 0.366 120.863 120.500 -0.005 0.000 2.062 192 R HA -0.129 4.212 4.340 0.001 0.000 0.229 192 R C 2.195 178.492 176.300 -0.005 0.000 1.128 192 R CA 1.024 57.122 56.100 -0.004 0.000 0.960 192 R CB -0.267 30.032 30.300 -0.002 0.000 0.855 192 R HN 0.261 nan 8.270 nan 0.000 0.432 193 L N 0.666 121.886 121.223 -0.006 0.000 2.046 193 L HA 0.000 4.340 4.340 0.001 0.000 0.208 193 L C 2.193 179.056 176.870 -0.011 0.000 1.077 193 L CA 2.163 56.998 54.840 -0.008 0.000 0.747 193 L CB -0.620 41.434 42.059 -0.008 0.000 0.896 193 L HN 0.238 nan 8.230 nan 0.000 0.432 194 A N -0.519 122.292 122.820 -0.015 0.000 1.933 194 A HA -0.030 4.290 4.320 0.001 0.000 0.218 194 A C 2.301 179.871 177.584 -0.023 0.000 1.175 194 A CA 1.408 53.431 52.037 -0.023 0.000 0.628 194 A CB -1.496 17.485 19.000 -0.031 0.000 0.814 194 A HN 0.540 nan 8.150 nan 0.000 0.444 195 G N -0.964 107.826 108.800 -0.017 0.000 2.421 195 G HA2 -0.156 3.805 3.960 0.001 0.000 0.217 195 G HA3 -0.156 3.805 3.960 0.001 0.000 0.217 195 G C 1.720 176.617 174.900 -0.004 0.000 1.143 195 G CA 0.887 45.980 45.100 -0.012 0.000 0.784 195 G HN 0.515 nan 8.290 nan 0.000 0.541 196 R N -0.297 120.201 120.500 -0.003 0.000 2.066 196 R HA 0.158 4.498 4.340 0.001 0.000 0.232 196 R C 2.574 178.874 176.300 -0.001 0.000 1.131 196 R CA 0.840 56.942 56.100 0.003 0.000 0.955 196 R CB -0.375 29.926 30.300 0.002 0.000 0.851 196 R HN 0.331 nan 8.270 nan 0.000 0.432 197 L N -0.205 121.011 121.223 -0.011 0.000 2.131 197 L HA -0.123 4.218 4.340 0.001 0.000 0.210 197 L C 2.392 179.249 176.870 -0.022 0.000 1.092 197 L CA 1.128 55.956 54.840 -0.020 0.000 0.759 197 L CB -0.454 41.591 42.059 -0.023 0.000 0.903 197 L HN 0.318 nan 8.230 nan 0.000 0.435 198 A N -0.698 122.111 122.820 -0.017 0.000 2.121 198 A HA -0.138 4.182 4.320 0.001 0.000 0.218 198 A C 2.069 179.654 177.584 0.002 0.000 1.154 198 A CA 1.125 53.153 52.037 -0.015 0.000 0.679 198 A CB -0.216 18.774 19.000 -0.018 0.000 0.795 198 A HN 0.393 nan 8.150 nan 0.000 0.458 199 E N -0.082 120.127 120.200 0.015 0.000 2.447 199 E HA 0.004 4.354 4.350 0.001 0.000 0.195 199 E C 0.125 176.763 176.600 0.064 0.000 1.028 199 E CA 0.040 56.470 56.400 0.051 0.000 0.876 199 E CB 0.061 29.795 29.700 0.057 0.000 0.885 199 E HN 0.593 nan 8.360 nan 0.000 0.500 200 Q N 1.058 120.852 119.800 -0.009 0.000 2.368 200 Q HA 0.193 4.533 4.340 0.001 0.000 0.237 200 Q C -2.298 173.576 176.000 -0.212 0.000 0.987 200 Q CA -2.074 53.667 55.803 -0.103 0.000 0.896 200 Q CB -0.209 28.469 28.738 -0.101 0.000 1.241 200 Q HN -0.077 nan 8.270 nan 0.000 0.485 201 P HA 0.007 nan 4.420 nan 0.000 0.260 201 P C -1.914 175.239 177.300 -0.244 0.000 1.207 201 P CA -0.712 62.080 63.100 -0.513 0.000 0.780 201 P CB 0.165 31.386 31.700 -0.799 0.000 0.789 202 P HA -0.202 nan 4.420 nan 0.000 0.216 202 P C 1.393 178.645 177.300 -0.080 0.000 1.157 202 P CA 1.399 64.450 63.100 -0.082 0.000 0.880 202 P CB -0.131 31.542 31.700 -0.045 0.000 0.791 203 L N -1.434 119.735 121.223 -0.089 0.000 2.083 203 L HA -0.182 4.158 4.340 0.001 0.000 0.209 203 L C 2.476 179.292 176.870 -0.090 0.000 1.083 203 L CA 1.525 56.319 54.840 -0.077 0.000 0.752 203 L CB -1.065 40.948 42.059 -0.078 0.000 0.899 203 L HN -0.036 nan 8.230 nan 0.000 0.433 204 A N 0.143 122.883 122.820 -0.134 0.000 1.877 204 A HA -0.161 4.159 4.320 0.001 0.000 0.216 204 A C 2.221 179.752 177.584 -0.088 0.000 1.186 204 A CA 1.329 53.290 52.037 -0.127 0.000 0.620 204 A CB -0.683 18.205 19.000 -0.187 0.000 0.822 204 A HN 0.345 nan 8.150 nan 0.000 0.443 205 L N -1.067 120.102 121.223 -0.091 0.000 2.042 205 L HA -0.211 4.130 4.340 0.001 0.000 0.210 205 L C 2.826 179.675 176.870 -0.036 0.000 1.076 205 L CA 1.875 56.679 54.840 -0.060 0.000 0.749 205 L CB -0.613 41.411 42.059 -0.059 0.000 0.893 205 L HN 0.490 nan 8.230 nan 0.000 0.432 206 R N 0.407 120.887 120.500 -0.033 0.000 2.070 206 R HA -0.191 4.149 4.340 0.001 0.000 0.233 206 R C 2.274 178.576 176.300 0.003 0.000 1.137 206 R CA 1.572 57.665 56.100 -0.012 0.000 0.945 206 R CB -0.154 30.139 30.300 -0.012 0.000 0.845 206 R HN 0.172 nan 8.270 nan 0.000 0.430 207 L N 0.703 121.921 121.223 -0.008 0.000 2.217 207 L HA -0.052 4.288 4.340 0.001 0.000 0.211 207 L C 2.153 179.036 176.870 0.022 0.000 1.107 207 L CA 1.287 56.130 54.840 0.006 0.000 0.783 207 L CB -0.331 41.711 42.059 -0.027 0.000 0.919 207 L HN 0.271 nan 8.230 nan 0.000 0.442 208 I N -0.709 119.861 120.570 0.001 0.000 2.286 208 I HA -0.292 3.879 4.170 0.001 0.000 0.245 208 I C 2.542 178.663 176.117 0.007 0.000 1.104 208 I CA 1.003 62.306 61.300 0.004 0.000 1.397 208 I CB -0.226 37.765 38.000 -0.014 0.000 1.072 208 I HN 0.273 nan 8.210 nan 0.000 0.417 209 K N 1.416 121.818 120.400 0.002 0.000 2.063 209 K HA -0.229 4.091 4.320 0.001 0.000 0.208 209 K C 1.894 178.496 176.600 0.003 0.000 1.048 209 K CA 1.724 58.010 56.287 -0.001 0.000 0.928 209 K CB -0.024 32.476 32.500 -0.001 0.000 0.713 209 K HN 0.329 nan 8.250 nan 0.000 0.442 210 E N 0.079 120.302 120.200 0.037 0.000 2.051 210 E HA -0.207 4.143 4.350 0.001 0.000 0.192 210 E C 2.062 178.681 176.600 0.031 0.000 0.991 210 E CA 1.115 57.551 56.400 0.060 0.000 0.799 210 E CB -0.193 29.630 29.700 0.206 0.000 0.748 210 E HN 0.464 nan 8.360 nan 0.000 0.449 211 A N 1.130 124.014 122.820 0.108 0.000 1.908 211 A HA -0.166 4.155 4.320 0.001 0.000 0.218 211 A C 2.539 180.090 177.584 -0.055 0.000 1.181 211 A CA 1.348 53.431 52.037 0.075 0.000 0.627 211 A CB -0.758 18.286 19.000 0.074 0.000 0.818 211 A HN 0.128 nan 8.150 nan 0.000 0.445 212 V N 0.065 119.954 119.914 -0.043 0.000 2.407 212 V HA -0.316 3.805 4.120 0.001 0.000 0.248 212 V C 2.637 178.675 176.094 -0.093 0.000 1.055 212 V CA 2.232 64.497 62.300 -0.058 0.000 1.049 212 V CB -0.895 30.905 31.823 -0.037 0.000 0.662 212 V HN 0.654 nan 8.190 nan 0.000 0.455 213 Q N -0.405 119.328 119.800 -0.111 0.000 2.084 213 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 213 Q C 2.359 178.226 176.000 -0.221 0.000 0.978 213 Q CA 1.151 56.875 55.803 -0.133 0.000 0.844 213 Q CB -0.214 28.451 28.738 -0.122 0.000 0.898 213 Q HN 0.482 nan 8.270 nan 0.000 0.426 214 K N 0.709 120.868 120.400 -0.401 0.000 2.097 214 K HA -0.056 4.265 4.320 0.001 0.000 0.205 214 K C 2.004 178.380 176.600 -0.374 0.000 1.050 214 K CA 1.190 57.034 56.287 -0.738 0.000 0.938 214 K CB -0.537 31.169 32.500 -1.322 0.000 0.718 214 K HN 0.185 nan 8.250 nan 0.000 0.442 215 A N 1.232 123.925 122.820 -0.213 0.000 1.978 215 A HA -0.116 4.204 4.320 0.001 0.000 0.220 215 A C 2.489 180.049 177.584 -0.039 0.000 1.170 215 A CA 1.480 53.465 52.037 -0.086 0.000 0.636 215 A CB -0.629 18.333 19.000 -0.062 0.000 0.810 215 A HN 0.062 nan 8.150 nan 0.000 0.448 216 V N 0.395 120.277 119.914 -0.054 0.000 2.343 216 V HA -0.213 3.907 4.120 0.001 0.000 0.247 216 V C 1.986 178.081 176.094 0.002 0.000 1.051 216 V CA 2.315 64.597 62.300 -0.029 0.000 1.036 216 V CB -0.569 31.230 31.823 -0.041 0.000 0.654 216 V HN 0.573 nan 8.190 nan 0.000 0.451 217 D N -2.419 118.002 120.400 0.036 0.000 2.468 217 D HA 0.041 4.682 4.640 0.001 0.000 0.243 217 D C 0.660 177.057 176.300 0.161 0.000 0.994 217 D CA 0.095 54.151 54.000 0.092 0.000 0.932 217 D CB -0.322 40.552 40.800 0.123 0.000 1.078 217 D HN 0.321 nan 8.370 nan 0.000 0.473 218 Y N 1.862 122.123 120.300 -0.065 0.000 2.788 218 Y HA 0.094 4.645 4.550 0.001 0.000 0.341 218 Y C -1.629 174.259 175.900 -0.019 0.000 1.258 218 Y CA -1.467 56.604 58.100 -0.048 0.000 1.503 218 Y CB -0.725 37.696 38.460 -0.065 0.000 1.325 218 Y HN -0.102 nan 8.280 nan 0.000 0.614 219 P HA 0.017 nan 4.420 nan 0.000 0.275 219 P C 0.692 178.071 177.300 0.131 0.000 1.228 219 P CA -0.458 62.695 63.100 0.089 0.000 0.786 219 P CB 0.761 32.496 31.700 0.058 0.000 0.927 220 L N 3.587 124.874 121.223 0.106 0.000 2.011 220 L HA -0.278 4.062 4.340 0.001 0.000 0.225 220 L C 2.015 178.966 176.870 0.134 0.000 1.084 220 L CA 2.156 57.059 54.840 0.105 0.000 0.791 220 L CB -1.635 40.475 42.059 0.087 0.000 0.898 220 L HN 0.418 nan 8.230 nan 0.000 0.440 221 Y N 0.314 120.639 120.300 0.040 0.000 2.128 221 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 221 Y C 2.510 178.452 175.900 0.071 0.000 1.154 221 Y CA 2.274 60.398 58.100 0.040 0.000 1.149 221 Y CB -0.156 38.318 38.460 0.023 0.000 0.976 221 Y HN 0.342 nan 8.280 nan 0.000 0.505 222 E N -0.484 119.786 120.200 0.117 0.000 2.152 222 E HA -0.091 4.260 4.350 0.001 0.000 0.192 222 E C 2.458 179.194 176.600 0.226 0.000 0.983 222 E CA 0.946 57.404 56.400 0.096 0.000 0.818 222 E CB -0.885 28.873 29.700 0.096 0.000 0.758 222 E HN 0.614 nan 8.360 nan 0.000 0.467 223 G N 0.919 109.867 108.800 0.247 0.000 2.418 223 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 223 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 223 G C 1.674 176.610 174.900 0.060 0.000 1.158 223 G CA 0.820 46.018 45.100 0.164 0.000 0.771 223 G HN 0.182 nan 8.290 nan 0.000 0.545 224 M N 0.051 119.640 119.600 -0.019 0.000 2.229 224 M HA -0.034 4.446 4.480 0.001 0.000 0.264 224 M C 2.759 178.975 176.300 -0.140 0.000 1.063 224 M CA 0.894 56.140 55.300 -0.091 0.000 1.114 224 M CB -0.146 32.381 32.600 -0.122 0.000 1.387 224 M HN 0.183 nan 8.290 nan 0.000 0.420 225 Q N -0.487 119.215 119.800 -0.164 0.000 2.079 225 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 225 Q C 2.016 177.980 176.000 -0.060 0.000 0.974 225 Q CA 1.636 57.344 55.803 -0.158 0.000 0.840 225 Q CB -0.389 28.262 28.738 -0.146 0.000 0.898 225 Q HN 0.500 nan 8.270 nan 0.000 0.430 226 F N 1.930 121.830 119.950 -0.083 0.000 2.113 226 F HA -0.175 4.352 4.527 0.000 0.000 0.297 226 F C 2.405 178.127 175.800 -0.130 0.000 1.103 226 F CA 1.672 59.625 58.000 -0.078 0.000 1.248 226 F CB -0.102 38.841 39.000 -0.095 0.000 0.999 226 F HN 0.109 nan 8.300 nan 0.000 0.475 227 E N 0.814 121.008 120.200 -0.010 0.000 2.049 227 E HA -0.326 4.024 4.350 0.001 0.000 0.198 227 E C 2.426 178.901 176.600 -0.207 0.000 1.007 227 E CA 2.058 58.406 56.400 -0.087 0.000 0.809 227 E CB -0.308 29.362 29.700 -0.050 0.000 0.749 227 E HN 0.567 nan 8.360 nan 0.000 0.450 228 R N 0.136 120.466 120.500 -0.283 0.000 2.120 228 R HA -0.097 4.244 4.340 0.001 0.000 0.234 228 R C 2.060 177.901 176.300 -0.765 0.000 1.123 228 R CA 1.032 56.860 56.100 -0.453 0.000 0.975 228 R CB -0.245 29.769 30.300 -0.476 0.000 0.866 228 R HN -0.017 nan 8.270 nan 0.000 0.446 229 K N 0.959 120.991 120.400 -0.614 0.000 2.097 229 K HA -0.044 4.277 4.320 0.001 0.000 0.205 229 K C 1.597 177.980 176.600 -0.362 0.000 1.050 229 K CA 1.131 57.100 56.287 -0.532 0.000 0.938 229 K CB -0.330 31.942 32.500 -0.381 0.000 0.718 229 K HN 0.240 nan 8.250 nan 0.000 0.442 230 N N 0.599 119.070 118.700 -0.381 0.000 2.244 230 N HA -0.111 4.629 4.740 0.001 0.000 0.183 230 N C 1.561 177.042 175.510 -0.047 0.000 1.016 230 N CA 0.543 53.456 53.050 -0.228 0.000 0.866 230 N CB -0.352 37.989 38.487 -0.244 0.000 0.980 230 N HN 0.096 nan 8.380 nan 0.000 0.430 231 F N 0.910 120.753 119.950 -0.178 0.000 2.095 231 F HA -0.243 4.284 4.527 0.000 0.000 0.298 231 F C 1.728 177.662 175.800 0.224 0.000 1.104 231 F CA 1.416 59.417 58.000 0.003 0.000 1.232 231 F CB -0.371 38.589 39.000 -0.066 0.000 0.987 231 F HN -0.001 nan 8.300 nan 0.000 0.475 232 Y N 0.428 120.810 120.300 0.137 0.000 2.181 232 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 232 Y C 2.491 178.416 175.900 0.042 0.000 1.146 232 Y CA 0.984 59.099 58.100 0.024 0.000 1.164 232 Y CB -1.507 36.956 38.460 0.005 0.000 0.982 232 Y HN 0.091 nan 8.280 nan 0.000 0.515 233 L N -0.641 120.680 121.223 0.164 0.000 2.079 233 L HA -0.255 4.086 4.340 0.001 0.000 0.210 233 L C 2.288 179.185 176.870 0.045 0.000 1.081 233 L CA 1.158 56.042 54.840 0.075 0.000 0.752 233 L CB -0.758 41.303 42.059 0.004 0.000 0.896 233 L HN 0.220 nan 8.230 nan 0.000 0.433 234 L N -1.526 119.702 121.223 0.008 0.000 2.265 234 L HA -0.192 4.149 4.340 0.001 0.000 0.215 234 L C 1.788 178.552 176.870 -0.177 0.000 1.117 234 L CA 0.874 55.645 54.840 -0.115 0.000 0.782 234 L CB -0.344 41.580 42.059 -0.225 0.000 0.914 234 L HN 0.164 nan 8.230 nan 0.000 0.441 235 F N -0.498 119.352 119.950 -0.167 0.000 2.804 235 F HA 0.072 4.599 4.527 0.001 0.000 0.303 235 F C 1.938 177.694 175.800 -0.074 0.000 1.154 235 F CA 0.417 58.337 58.000 -0.133 0.000 1.401 235 F CB -0.396 38.517 39.000 -0.145 0.000 1.106 235 F HN -0.021 nan 8.300 nan 0.000 0.568 236 A N -0.923 121.933 122.820 0.061 0.000 2.348 236 A HA 0.206 4.526 4.320 0.001 0.000 0.224 236 A C 1.137 178.719 177.584 -0.003 0.000 1.227 236 A CA 0.224 52.282 52.037 0.034 0.000 0.885 236 A CB -0.415 18.605 19.000 0.033 0.000 0.933 236 A HN 0.182 nan 8.150 nan 0.000 0.506 237 S N -0.746 114.929 115.700 -0.042 0.000 2.617 237 S HA 0.388 4.859 4.470 0.001 0.000 0.283 237 S C 0.347 174.919 174.600 -0.046 0.000 1.189 237 S CA -0.319 57.852 58.200 -0.048 0.000 1.036 237 S CB 1.261 64.417 63.200 -0.075 0.000 1.014 237 S HN 0.346 nan 8.310 nan 0.000 0.522 238 E N 0.792 120.983 120.200 -0.015 0.000 2.208 238 E HA -0.109 4.241 4.350 0.001 0.000 0.193 238 E C 0.677 177.291 176.600 0.023 0.000 0.988 238 E CA 0.860 57.261 56.400 0.001 0.000 0.828 238 E CB -0.111 29.597 29.700 0.013 0.000 0.763 238 E HN 0.665 nan 8.360 nan 0.000 0.478 239 D N 0.799 121.226 120.400 0.045 0.000 2.178 239 D HA -0.182 4.458 4.640 0.001 0.000 0.201 239 D C 1.903 178.261 176.300 0.097 0.000 0.980 239 D CA 0.848 54.944 54.000 0.160 0.000 0.842 239 D CB -0.132 40.715 40.800 0.078 0.000 0.948 239 D HN 0.113 nan 8.370 nan 0.000 0.472 240 Q N 0.811 120.556 119.800 -0.091 0.000 2.046 240 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 240 Q C 1.677 177.586 176.000 -0.151 0.000 0.975 240 Q CA 1.086 56.748 55.803 -0.236 0.000 0.836 240 Q CB 0.112 28.532 28.738 -0.531 0.000 0.896 240 Q HN 0.068 nan 8.270 nan 0.000 0.428 241 K N 0.747 121.087 120.400 -0.099 0.000 2.063 241 K HA -0.137 4.183 4.320 0.001 0.000 0.208 241 K C 2.001 178.599 176.600 -0.003 0.000 1.048 241 K CA 1.041 57.303 56.287 -0.041 0.000 0.928 241 K CB -0.263 32.226 32.500 -0.018 0.000 0.713 241 K HN 0.241 nan 8.250 nan 0.000 0.442 242 E N 0.323 120.532 120.200 0.015 0.000 2.047 242 E HA -0.086 4.264 4.350 0.001 0.000 0.191 242 E C 2.092 178.702 176.600 0.017 0.000 0.987 242 E CA 1.263 57.660 56.400 -0.006 0.000 0.799 242 E CB -0.390 29.285 29.700 -0.042 0.000 0.752 242 E HN 0.369 nan 8.360 nan 0.000 0.449 243 G N 0.831 109.729 108.800 0.163 0.000 2.469 243 G HA2 -0.272 3.688 3.960 0.001 0.000 0.219 243 G HA3 -0.272 3.688 3.960 0.001 0.000 0.219 243 G C 1.722 176.709 174.900 0.145 0.000 1.150 243 G CA 1.235 46.492 45.100 0.261 0.000 0.763 243 G HN 0.225 nan 8.290 nan 0.000 0.561 244 M N 0.463 120.109 119.600 0.076 0.000 2.236 244 M HA 0.145 4.625 4.480 0.001 0.000 0.266 244 M C 3.055 179.442 176.300 0.146 0.000 1.070 244 M CA 1.013 56.371 55.300 0.096 0.000 1.137 244 M CB -0.111 32.508 32.600 0.032 0.000 1.378 244 M HN 0.307 nan 8.290 nan 0.000 0.426 245 A N 0.824 123.693 122.820 0.082 0.000 1.877 245 A HA -0.064 4.256 4.320 0.001 0.000 0.216 245 A C 2.398 180.017 177.584 0.058 0.000 1.186 245 A CA 1.961 54.035 52.037 0.061 0.000 0.620 245 A CB -0.942 18.072 19.000 0.022 0.000 0.822 245 A HN 0.468 nan 8.150 nan 0.000 0.443 246 A N -1.032 121.813 122.820 0.043 0.000 1.883 246 A HA -0.105 4.216 4.320 0.001 0.000 0.217 246 A C 2.070 179.692 177.584 0.063 0.000 1.186 246 A CA 1.751 53.798 52.037 0.017 0.000 0.624 246 A CB -0.800 18.181 19.000 -0.032 0.000 0.822 246 A HN 0.734 nan 8.150 nan 0.000 0.444 247 F N 0.735 120.685 119.950 -0.001 0.000 2.069 247 F HA -0.186 4.341 4.527 0.000 0.000 0.298 247 F C 1.948 177.754 175.800 0.010 0.000 1.113 247 F CA 2.011 60.020 58.000 0.014 0.000 1.214 247 F CB -0.349 38.670 39.000 0.030 0.000 0.978 247 F HN 0.152 nan 8.300 nan 0.000 0.474 248 L N -0.108 121.177 121.223 0.104 0.000 2.083 248 L HA -0.200 4.140 4.340 0.001 0.000 0.209 248 L C 1.926 178.744 176.870 -0.088 0.000 1.083 248 L CA 1.693 56.532 54.840 -0.002 0.000 0.752 248 L CB -0.784 41.340 42.059 0.107 0.000 0.899 248 L HN 0.170 nan 8.230 nan 0.000 0.433 249 E N 0.080 120.247 120.200 -0.054 0.000 2.476 249 E HA -0.024 4.326 4.350 0.001 0.000 0.191 249 E C -0.149 176.397 176.600 -0.091 0.000 1.064 249 E CA -0.162 56.202 56.400 -0.061 0.000 0.866 249 E CB 0.159 29.838 29.700 -0.035 0.000 0.952 249 E HN 0.222 nan 8.360 nan 0.000 0.492 250 K N 1.046 121.356 120.400 -0.150 0.000 3.156 250 K HA -0.266 4.054 4.320 0.001 0.000 0.266 250 K C -0.455 176.090 176.600 -0.091 0.000 0.966 250 K CA 0.673 56.865 56.287 -0.158 0.000 0.719 250 K CB -1.488 30.921 32.500 -0.152 0.000 1.333 250 K HN 0.270 nan 8.250 nan 0.000 0.468 251 R N -0.579 119.879 120.500 -0.069 0.000 2.888 251 R HA 0.464 4.804 4.340 0.001 0.000 0.264 251 R C -0.779 175.491 176.300 -0.050 0.000 1.045 251 R CA -1.398 54.669 56.100 -0.055 0.000 0.962 251 R CB 1.109 31.375 30.300 -0.055 0.000 1.210 251 R HN 0.003 nan 8.270 nan 0.000 0.479 252 K N 2.314 122.679 120.400 -0.058 0.000 2.297 252 K HA 0.249 4.570 4.320 0.001 0.000 0.286 252 K C -1.968 174.547 176.600 -0.142 0.000 1.053 252 K CA -1.674 54.570 56.287 -0.071 0.000 0.940 252 K CB 0.765 33.232 32.500 -0.056 0.000 1.019 252 K HN 0.448 nan 8.250 nan 0.000 0.475 253 P HA 0.165 nan 4.420 nan 0.000 0.277 253 P C -1.243 175.691 177.300 -0.610 0.000 1.240 253 P CA -0.351 62.460 63.100 -0.481 0.000 0.798 253 P CB 0.812 32.079 31.700 -0.721 0.000 0.979 254 R N 1.707 121.863 120.500 -0.572 0.000 2.312 254 R HA 0.399 4.739 4.340 0.001 0.000 0.310 254 R C -0.561 175.524 176.300 -0.358 0.000 1.064 254 R CA -0.459 55.417 56.100 -0.373 0.000 0.983 254 R CB 0.219 30.409 30.300 -0.184 0.000 1.139 254 R HN 0.356 nan 8.270 nan 0.000 0.536 255 F N 1.199 121.139 119.950 -0.016 0.000 2.384 255 F HA 0.195 4.722 4.527 0.000 0.000 0.338 255 F C 1.582 177.370 175.800 -0.019 0.000 1.103 255 F CA -0.324 57.663 58.000 -0.022 0.000 1.157 255 F CB 1.089 40.074 39.000 -0.025 0.000 1.167 255 F HN 0.285 nan 8.300 nan 0.000 0.529 256 Q N 1.412 121.322 119.800 0.184 0.000 2.280 256 Q HA 0.208 4.548 4.340 0.001 0.000 0.244 256 Q C 1.251 177.290 176.000 0.064 0.000 0.847 256 Q CA 0.696 56.553 55.803 0.090 0.000 0.945 256 Q CB 1.148 29.919 28.738 0.054 0.000 1.115 256 Q HN 1.069 nan 8.270 nan 0.000 0.513 257 G N 2.520 111.356 108.800 0.060 0.000 2.142 257 G HA2 -0.257 3.703 3.960 0.001 0.000 0.225 257 G HA3 -0.257 3.703 3.960 0.001 0.000 0.225 257 G C 0.006 174.910 174.900 0.007 0.000 1.015 257 G CA 0.793 45.902 45.100 0.015 0.000 0.716 257 G HN 0.348 nan 8.290 nan 0.000 0.508 258 K N 0.000 120.407 120.400 0.012 0.000 2.780 258 K HA 0.000 4.320 4.320 0.001 0.000 0.191 258 K CA 0.000 56.289 56.287 0.003 0.000 0.838 258 K CB 0.000 32.506 32.500 0.010 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543