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 1z7q_1_Q DATA FIRST_RESID 3 DATA SEQUENCE SRRYDSRTTI FSPEGRLYQV EYALESISHA GTAIGIMASD GIVLAAERKV DATA SEQUENCE TSTLLEQDTS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RYGYQLYTSN DATA SEQUENCE PSGNYTGWKA ISVGANTSAA QTLLQMDYKD DMKVDDAIEL ALKTLSKTTD DATA SEQUENCE SSALTYDRLE FATIRKGAND GEVYQKIFKP QEIKDILVKT GIT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.544 174.600 -0.093 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 3 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 4 R N 1.677 122.111 120.500 -0.110 0.000 2.582 4 R HA -0.195 4.145 4.340 -0.000 0.000 0.225 4 R C -0.852 175.272 176.300 -0.292 0.000 1.110 4 R CA 0.802 56.794 56.100 -0.179 0.000 1.084 4 R CB -0.374 29.819 30.300 -0.178 0.000 2.842 4 R HN 0.610 nan 8.270 nan 0.000 0.411 5 R N 4.271 124.597 120.500 -0.289 0.000 2.854 5 R HA 0.255 4.595 4.340 -0.000 0.000 0.271 5 R C -0.692 175.385 176.300 -0.371 0.000 0.996 5 R CA -0.587 55.315 56.100 -0.331 0.000 0.961 5 R CB 0.665 30.868 30.300 -0.163 0.000 1.182 5 R HN 0.480 nan 8.270 nan 0.000 0.479 6 Y N 0.671 120.974 120.300 0.006 0.000 2.537 6 Y HA 0.127 4.677 4.550 -0.000 0.000 0.303 6 Y C 0.476 176.445 175.900 0.114 0.000 1.176 6 Y CA -0.128 58.019 58.100 0.078 0.000 1.273 6 Y CB 0.186 38.737 38.460 0.151 0.000 1.110 6 Y HN 0.567 nan 8.280 nan 0.000 0.518 7 D N -2.149 118.324 120.400 0.122 0.000 2.388 7 D HA -0.013 4.627 4.640 -0.000 0.000 0.221 7 D C 1.257 177.606 176.300 0.081 0.000 1.133 7 D CA 0.389 54.448 54.000 0.099 0.000 0.831 7 D CB -0.443 40.384 40.800 0.044 0.000 0.962 7 D HN 0.212 nan 8.370 nan 0.000 0.502 8 S N -0.007 115.733 115.700 0.066 0.000 2.481 8 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 8 S C 1.029 175.651 174.600 0.037 0.000 0.996 8 S CA -0.017 58.211 58.200 0.047 0.000 0.942 8 S CB -0.201 63.014 63.200 0.026 0.000 0.768 8 S HN 0.598 nan 8.310 nan 0.000 0.520 9 R N -1.177 119.339 120.500 0.026 0.000 2.764 9 R HA 0.335 4.675 4.340 -0.000 0.000 0.276 9 R C -0.062 176.217 176.300 -0.035 0.000 1.021 9 R CA -0.219 55.880 56.100 -0.001 0.000 0.870 9 R CB -0.311 29.986 30.300 -0.006 0.000 1.293 9 R HN -0.001 nan 8.270 nan 0.000 0.469 10 T N -2.071 112.450 114.554 -0.055 0.000 3.014 10 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 10 T C 1.161 175.769 174.700 -0.153 0.000 1.078 10 T CA 1.168 63.209 62.100 -0.097 0.000 1.135 10 T CB -0.206 68.622 68.868 -0.066 0.000 0.895 10 T HN 0.605 nan 8.240 nan 0.000 0.480 11 T N 2.415 116.899 114.554 -0.117 0.000 3.380 11 T HA 0.370 4.720 4.350 -0.000 0.000 0.250 11 T C 0.199 174.811 174.700 -0.147 0.000 1.082 11 T CA 0.216 62.233 62.100 -0.139 0.000 0.968 11 T CB -0.683 68.135 68.868 -0.084 0.000 1.027 11 T HN 0.447 nan 8.240 nan 0.000 0.575 12 I N 0.879 121.347 120.570 -0.171 0.000 2.548 12 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 12 I C -1.012 175.036 176.117 -0.116 0.000 1.103 12 I CA -0.995 60.249 61.300 -0.094 0.000 1.049 12 I CB 1.876 39.904 38.000 0.046 0.000 1.232 12 I HN -0.026 nan 8.210 nan 0.000 0.429 13 F N 4.013 123.942 119.950 -0.035 0.000 2.412 13 F HA 0.254 4.781 4.527 -0.000 0.000 0.348 13 F C 1.230 176.946 175.800 -0.140 0.000 1.102 13 F CA -0.159 57.789 58.000 -0.086 0.000 1.196 13 F CB 1.399 40.341 39.000 -0.098 0.000 1.144 13 F HN 0.460 nan 8.300 nan 0.000 0.541 14 S N 3.550 119.309 115.700 0.098 0.000 2.632 14 S HA 0.315 4.785 4.470 -0.000 0.000 0.267 14 S C -1.933 172.533 174.600 -0.224 0.000 1.276 14 S CA -1.146 56.974 58.200 -0.132 0.000 0.998 14 S CB 1.202 64.553 63.200 0.252 0.000 0.953 14 S HN 0.398 nan 8.310 nan 0.000 0.547 15 P HA -0.096 nan 4.420 nan 0.000 0.221 15 P C 0.542 177.767 177.300 -0.124 0.000 1.141 15 P CA 1.283 64.242 63.100 -0.235 0.000 0.794 15 P CB 0.025 31.611 31.700 -0.190 0.000 0.764 16 E N -1.992 118.164 120.200 -0.074 0.000 2.501 16 E HA 0.251 4.601 4.350 -0.000 0.000 0.200 16 E C 0.730 177.279 176.600 -0.086 0.000 1.016 16 E CA 0.036 56.402 56.400 -0.056 0.000 0.921 16 E CB -0.247 29.454 29.700 0.002 0.000 1.034 16 E HN 0.065 nan 8.360 nan 0.000 0.468 17 G N 2.348 111.082 108.800 -0.109 0.000 2.225 17 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 17 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 17 G C -0.060 174.880 174.900 0.067 0.000 1.060 17 G CA -0.016 44.995 45.100 -0.149 0.000 0.833 17 G HN 0.018 nan 8.290 nan 0.000 0.498 18 R N -0.787 119.718 120.500 0.009 0.000 2.598 18 R HA 0.627 4.967 4.340 -0.000 0.000 0.279 18 R C 0.693 176.813 176.300 -0.300 0.000 0.984 18 R CA -0.943 55.010 56.100 -0.245 0.000 0.999 18 R CB 0.978 30.908 30.300 -0.616 0.000 1.114 18 R HN 0.211 nan 8.270 nan 0.000 0.493 19 L N 2.894 123.887 121.223 -0.384 0.000 3.141 19 L HA 0.187 4.527 4.340 -0.000 0.000 0.263 19 L C 0.476 177.131 176.870 -0.358 0.000 1.312 19 L CA -0.308 54.335 54.840 -0.328 0.000 1.012 19 L CB -0.195 41.718 42.059 -0.242 0.000 1.408 19 L HN 0.561 nan 8.230 nan 0.000 0.559 20 Y N -0.209 119.976 120.300 -0.192 0.000 2.340 20 Y HA -0.505 4.045 4.550 -0.000 0.000 0.229 20 Y C 2.692 178.205 175.900 -0.645 0.000 1.352 20 Y CA 2.056 59.885 58.100 -0.452 0.000 0.977 20 Y CB -0.779 37.395 38.460 -0.477 0.000 0.765 20 Y HN 0.362 nan 8.280 nan 0.000 0.538 21 Q N -0.189 119.424 119.800 -0.312 0.000 2.156 21 Q HA -0.198 4.142 4.340 -0.000 0.000 0.211 21 Q C 2.443 178.375 176.000 -0.114 0.000 0.995 21 Q CA 2.003 57.686 55.803 -0.200 0.000 0.877 21 Q CB -0.832 27.859 28.738 -0.078 0.000 0.920 21 Q HN 0.520 nan 8.270 nan 0.000 0.416 22 V N 0.520 120.363 119.914 -0.119 0.000 2.379 22 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 22 V C 2.147 178.226 176.094 -0.024 0.000 1.044 22 V CA 1.616 63.885 62.300 -0.051 0.000 1.036 22 V CB -0.456 31.332 31.823 -0.058 0.000 0.664 22 V HN 0.353 nan 8.190 nan 0.000 0.453 23 E N -0.559 119.598 120.200 -0.072 0.000 2.077 23 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 23 E C 2.257 178.957 176.600 0.167 0.000 0.989 23 E CA 1.595 58.007 56.400 0.020 0.000 0.800 23 E CB -0.192 29.513 29.700 0.008 0.000 0.746 23 E HN 0.634 nan 8.360 nan 0.000 0.452 24 Y N 0.295 120.637 120.300 0.070 0.000 2.224 24 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 24 Y C 2.332 178.244 175.900 0.019 0.000 1.146 24 Y CA 0.695 58.825 58.100 0.050 0.000 1.182 24 Y CB -1.168 37.328 38.460 0.061 0.000 0.983 24 Y HN 0.047 nan 8.280 nan 0.000 0.524 25 A N 0.033 122.955 122.820 0.171 0.000 1.902 25 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 25 A C 2.351 179.968 177.584 0.055 0.000 1.181 25 A CA 1.349 53.441 52.037 0.091 0.000 0.623 25 A CB -1.187 17.851 19.000 0.064 0.000 0.818 25 A HN 0.438 nan 8.150 nan 0.000 0.443 26 L N -0.626 120.631 121.223 0.057 0.000 2.349 26 L HA -0.185 4.155 4.340 -0.000 0.000 0.220 26 L C 2.451 179.324 176.870 0.004 0.000 1.130 26 L CA 1.593 56.452 54.840 0.031 0.000 0.791 26 L CB -0.148 41.935 42.059 0.041 0.000 0.918 26 L HN 0.564 nan 8.230 nan 0.000 0.444 27 E N -1.124 119.088 120.200 0.019 0.000 2.230 27 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 27 E C 2.186 178.673 176.600 -0.188 0.000 0.987 27 E CA 0.988 57.356 56.400 -0.054 0.000 0.841 27 E CB 0.004 29.714 29.700 0.016 0.000 0.783 27 E HN 0.205 nan 8.360 nan 0.000 0.481 28 S N -0.328 115.315 115.700 -0.096 0.000 2.474 28 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 28 S C 1.648 176.171 174.600 -0.129 0.000 0.997 28 S CA 0.824 58.969 58.200 -0.093 0.000 0.949 28 S CB -0.336 62.871 63.200 0.013 0.000 0.766 28 S HN 0.313 nan 8.310 nan 0.000 0.517 29 I N 2.489 122.984 120.570 -0.125 0.000 2.286 29 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 29 I C 2.520 178.566 176.117 -0.119 0.000 1.104 29 I CA 1.437 62.677 61.300 -0.100 0.000 1.397 29 I CB -1.914 36.038 38.000 -0.080 0.000 1.072 29 I HN 0.520 nan 8.210 nan 0.000 0.417 30 S N 0.182 115.762 115.700 -0.200 0.000 2.641 30 S HA -0.150 4.320 4.470 -0.000 0.000 0.239 30 S C 1.261 175.811 174.600 -0.083 0.000 0.972 30 S CA 0.789 58.891 58.200 -0.164 0.000 0.954 30 S CB -0.785 62.302 63.200 -0.189 0.000 0.767 30 S HN 0.465 nan 8.310 nan 0.000 0.539 31 H N 0.459 119.515 119.070 -0.024 0.000 2.672 31 H HA 0.627 5.183 4.556 -0.000 0.000 0.277 31 H C 0.719 176.030 175.328 -0.028 0.000 1.074 31 H CA -0.174 55.859 56.048 -0.024 0.000 1.173 31 H CB 0.036 29.785 29.762 -0.022 0.000 1.558 31 H HN 0.571 nan 8.280 nan 0.000 0.539 32 A N 0.283 123.140 122.820 0.061 0.000 2.294 32 A HA 0.625 4.945 4.320 -0.000 0.000 0.330 32 A C 0.838 178.420 177.584 -0.003 0.000 1.133 32 A CA -0.203 51.844 52.037 0.017 0.000 0.836 32 A CB 0.480 19.470 19.000 -0.016 0.000 1.190 32 A HN 0.288 nan 8.150 nan 0.000 0.492 33 G N 0.626 109.419 108.800 -0.012 0.000 2.353 33 G HA2 0.417 4.377 3.960 -0.000 0.000 0.239 33 G HA3 0.417 4.377 3.960 -0.000 0.000 0.239 33 G C 0.265 175.141 174.900 -0.041 0.000 1.295 33 G CA 0.222 45.309 45.100 -0.023 0.000 0.884 33 G HN 0.743 nan 8.290 nan 0.000 0.537 34 T N 0.968 115.495 114.554 -0.046 0.000 2.940 34 T HA 0.446 4.796 4.350 -0.000 0.000 0.309 34 T C 0.558 175.205 174.700 -0.088 0.000 1.056 34 T CA 0.927 62.987 62.100 -0.066 0.000 1.137 34 T CB 1.011 69.842 68.868 -0.061 0.000 0.976 34 T HN 1.013 nan 8.240 nan 0.000 0.547 35 A N 3.217 125.973 122.820 -0.108 0.000 2.486 35 A HA 0.807 5.127 4.320 -0.000 0.000 0.300 35 A C -0.867 176.625 177.584 -0.154 0.000 1.048 35 A CA -0.771 51.186 52.037 -0.134 0.000 0.696 35 A CB 1.228 20.162 19.000 -0.110 0.000 1.278 35 A HN 0.786 nan 8.150 nan 0.000 0.405 36 I N 0.661 121.118 120.570 -0.189 0.000 2.892 36 I HA 0.736 4.906 4.170 -0.000 0.000 0.306 36 I C 0.390 176.395 176.117 -0.186 0.000 1.078 36 I CA -0.893 60.294 61.300 -0.188 0.000 1.032 36 I CB 2.807 40.699 38.000 -0.180 0.000 1.229 36 I HN 0.802 nan 8.210 nan 0.000 0.435 37 G N 4.824 113.526 108.800 -0.164 0.000 2.732 37 G HA2 0.749 4.709 3.960 -0.000 0.000 0.295 37 G HA3 0.749 4.709 3.960 -0.000 0.000 0.295 37 G C -1.335 173.486 174.900 -0.132 0.000 1.456 37 G CA -0.269 44.753 45.100 -0.129 0.000 1.050 37 G HN 0.414 nan 8.290 nan 0.000 0.525 38 I N 2.153 122.654 120.570 -0.114 0.000 2.533 38 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 38 I C -0.077 175.992 176.117 -0.081 0.000 1.056 38 I CA -0.901 60.320 61.300 -0.132 0.000 1.057 38 I CB 2.410 40.353 38.000 -0.096 0.000 1.240 38 I HN 0.480 nan 8.210 nan 0.000 0.423 39 M N 5.477 125.021 119.600 -0.094 0.000 2.228 39 M HA 0.707 5.187 4.480 -0.000 0.000 0.326 39 M C -0.457 175.884 176.300 0.069 0.000 1.122 39 M CA 0.500 55.794 55.300 -0.010 0.000 1.161 39 M CB 1.112 33.719 32.600 0.012 0.000 1.437 39 M HN 0.748 nan 8.290 nan 0.000 0.465 40 A N 1.400 124.237 122.820 0.027 0.000 2.606 40 A HA 0.535 4.855 4.320 -0.000 0.000 0.293 40 A C 0.343 177.926 177.584 -0.002 0.000 1.082 40 A CA -0.117 51.941 52.037 0.035 0.000 0.685 40 A CB 0.594 19.581 19.000 -0.021 0.000 1.284 40 A HN 1.038 nan 8.150 nan 0.000 0.408 41 S N 0.032 115.753 115.700 0.035 0.000 2.500 41 S HA -0.095 4.374 4.470 -0.000 0.000 0.239 41 S C 0.484 175.122 174.600 0.063 0.000 0.989 41 S CA 1.734 59.972 58.200 0.063 0.000 0.951 41 S CB -0.266 62.967 63.200 0.055 0.000 0.759 41 S HN 0.882 nan 8.310 nan 0.000 0.523 42 D N -1.637 118.728 120.400 -0.058 0.000 2.523 42 D HA 0.323 4.963 4.640 -0.000 0.000 0.269 42 D C 0.479 176.524 176.300 -0.425 0.000 1.374 42 D CA 0.239 54.191 54.000 -0.080 0.000 0.820 42 D CB 0.192 41.008 40.800 0.026 0.000 1.211 42 D HN 0.486 nan 8.370 nan 0.000 0.502 43 G N 0.001 108.398 108.800 -0.671 0.000 2.451 43 G HA2 0.504 4.464 3.960 -0.000 0.000 0.292 43 G HA3 0.504 4.464 3.960 -0.000 0.000 0.292 43 G C -2.009 172.641 174.900 -0.417 0.000 1.427 43 G CA -0.880 43.823 45.100 -0.661 0.000 0.792 43 G HN 0.065 nan 8.290 nan 0.000 0.498 44 I N -0.009 120.428 120.570 -0.222 0.000 2.582 44 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 44 I C -0.520 175.561 176.117 -0.060 0.000 1.066 44 I CA -1.186 60.059 61.300 -0.091 0.000 1.053 44 I CB 2.416 40.417 38.000 0.002 0.000 1.241 44 I HN 0.255 nan 8.210 nan 0.000 0.421 45 V N 6.460 126.337 119.914 -0.062 0.000 2.513 45 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 45 V C -0.259 175.752 176.094 -0.138 0.000 1.035 45 V CA -0.596 61.653 62.300 -0.085 0.000 0.889 45 V CB 2.120 33.915 31.823 -0.046 0.000 0.988 45 V HN 0.453 nan 8.190 nan 0.000 0.440 46 L N 4.169 125.269 121.223 -0.206 0.000 2.343 46 L HA 0.837 5.177 4.340 -0.000 0.000 0.278 46 L C -0.086 176.489 176.870 -0.491 0.000 0.996 46 L CA -0.449 54.236 54.840 -0.258 0.000 0.831 46 L CB 1.756 43.709 42.059 -0.177 0.000 1.232 46 L HN 0.781 nan 8.230 nan 0.000 0.413 47 A N 3.204 125.683 122.820 -0.570 0.000 2.356 47 A HA 0.941 5.261 4.320 -0.000 0.000 0.310 47 A C -0.753 176.536 177.584 -0.491 0.000 1.075 47 A CA -0.315 51.169 52.037 -0.922 0.000 0.746 47 A CB 1.828 20.165 19.000 -1.105 0.000 1.221 47 A HN 0.758 nan 8.150 nan 0.000 0.443 48 A N 1.253 123.830 122.820 -0.405 0.000 2.485 48 A HA 0.857 5.177 4.320 -0.000 0.000 0.292 48 A C -0.685 176.823 177.584 -0.128 0.000 1.147 48 A CA -0.458 51.456 52.037 -0.204 0.000 0.750 48 A CB 1.402 20.317 19.000 -0.141 0.000 1.331 48 A HN 0.770 nan 8.150 nan 0.000 0.419 49 E N 1.128 121.282 120.200 -0.077 0.000 2.518 49 E HA 0.259 4.609 4.350 -0.000 0.000 0.240 49 E C -0.813 175.769 176.600 -0.031 0.000 0.996 49 E CA -0.506 55.870 56.400 -0.039 0.000 0.768 49 E CB 0.479 30.161 29.700 -0.030 0.000 1.329 49 E HN 0.625 nan 8.360 nan 0.000 0.408 50 R N 2.538 123.021 120.500 -0.027 0.000 2.489 50 R HA -0.163 4.177 4.340 -0.000 0.000 0.287 50 R C 1.301 177.587 176.300 -0.022 0.000 0.902 50 R CA 0.794 56.879 56.100 -0.025 0.000 1.136 50 R CB 0.555 30.836 30.300 -0.031 0.000 0.872 50 R HN 0.496 nan 8.270 nan 0.000 0.421 51 K N 3.024 123.414 120.400 -0.017 0.000 2.054 51 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 51 K C 0.133 176.723 176.600 -0.016 0.000 1.031 51 K CA 0.410 56.689 56.287 -0.014 0.000 0.952 51 K CB 0.256 32.751 32.500 -0.008 0.000 0.775 51 K HN 0.346 nan 8.250 nan 0.000 0.447 52 V N 2.668 122.574 119.914 -0.013 0.000 2.975 52 V HA -0.053 4.067 4.120 -0.000 0.000 0.300 52 V C -0.012 176.070 176.094 -0.019 0.000 1.186 52 V CA 0.725 63.017 62.300 -0.013 0.000 1.311 52 V CB 0.472 32.290 31.823 -0.008 0.000 0.917 52 V HN 0.690 nan 8.190 nan 0.000 0.512 53 T N 1.536 116.079 114.554 -0.019 0.000 2.840 53 T HA 0.673 5.023 4.350 -0.000 0.000 0.317 53 T C -0.678 174.011 174.700 -0.019 0.000 1.401 53 T CA -0.527 61.559 62.100 -0.022 0.000 1.028 53 T CB 1.816 70.669 68.868 -0.025 0.000 1.317 53 T HN 0.975 nan 8.240 nan 0.000 0.495 54 S N -0.749 114.940 115.700 -0.020 0.000 2.683 54 S HA 0.414 4.884 4.470 -0.000 0.000 0.278 54 S C 0.846 175.437 174.600 -0.015 0.000 1.059 54 S CA -0.087 58.104 58.200 -0.015 0.000 0.847 54 S CB 0.757 63.950 63.200 -0.011 0.000 1.078 54 S HN 0.834 nan 8.310 nan 0.000 0.456 55 T N 2.435 116.982 114.554 -0.011 0.000 2.684 55 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 55 T C 0.912 175.608 174.700 -0.007 0.000 1.036 55 T CA 1.381 63.476 62.100 -0.009 0.000 1.148 55 T CB -0.298 68.567 68.868 -0.004 0.000 0.863 55 T HN 0.360 nan 8.240 nan 0.000 0.436 56 L N 1.574 122.794 121.223 -0.005 0.000 2.865 56 L HA 0.421 4.761 4.340 -0.000 0.000 0.233 56 L C -0.593 176.275 176.870 -0.003 0.000 1.320 56 L CA 0.014 54.853 54.840 -0.002 0.000 1.225 56 L CB -0.250 41.809 42.059 0.000 0.000 1.542 56 L HN 0.123 nan 8.230 nan 0.000 0.432 57 L N 0.749 121.967 121.223 -0.007 0.000 2.353 57 L HA 0.430 4.770 4.340 -0.000 0.000 0.270 57 L C 0.202 177.067 176.870 -0.008 0.000 1.003 57 L CA -0.617 54.218 54.840 -0.008 0.000 0.862 57 L CB 1.190 43.241 42.059 -0.012 0.000 1.221 57 L HN 0.177 nan 8.230 nan 0.000 0.430 58 E N 2.980 123.180 120.200 -0.001 0.000 2.608 58 E HA -0.060 4.290 4.350 -0.000 0.000 0.259 58 E C 0.245 176.844 176.600 -0.003 0.000 0.951 58 E CA 1.140 57.541 56.400 0.002 0.000 0.945 58 E CB 0.450 30.154 29.700 0.007 0.000 0.916 58 E HN 0.648 nan 8.360 nan 0.000 0.477 59 Q N 2.064 121.862 119.800 -0.004 0.000 1.921 59 Q HA 0.121 4.461 4.340 -0.000 0.000 0.192 59 Q C -0.177 175.823 176.000 0.001 0.000 0.755 59 Q CA -0.270 55.526 55.803 -0.012 0.000 0.904 59 Q CB 0.141 28.857 28.738 -0.037 0.000 1.222 59 Q HN 0.358 nan 8.270 nan 0.000 0.417 60 D N 1.735 122.148 120.400 0.021 0.000 2.305 60 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 60 D C 1.670 177.992 176.300 0.037 0.000 0.974 60 D CA 1.883 55.911 54.000 0.047 0.000 0.871 60 D CB 0.547 41.387 40.800 0.066 0.000 0.947 60 D HN 0.508 nan 8.370 nan 0.000 0.516 61 T N -2.259 112.309 114.554 0.022 0.000 3.246 61 T HA 0.116 4.466 4.350 -0.000 0.000 0.231 61 T C 1.258 175.961 174.700 0.005 0.000 0.986 61 T CA -0.158 61.953 62.100 0.017 0.000 1.340 61 T CB -0.505 68.373 68.868 0.016 0.000 1.063 61 T HN -0.165 nan 8.240 nan 0.000 0.427 62 S N 2.181 117.882 115.700 0.002 0.000 2.580 62 S HA 0.456 4.926 4.470 -0.000 0.000 0.266 62 S C 0.537 175.117 174.600 -0.034 0.000 1.354 62 S CA -0.228 57.966 58.200 -0.010 0.000 1.008 62 S CB 0.512 63.715 63.200 0.005 0.000 0.898 62 S HN 0.973 nan 8.310 nan 0.000 0.555 63 T N -2.005 112.505 114.554 -0.074 0.000 2.910 63 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 63 T C 0.243 174.870 174.700 -0.120 0.000 1.050 63 T CA -0.650 61.367 62.100 -0.140 0.000 1.011 63 T CB 1.762 70.462 68.868 -0.279 0.000 1.195 63 T HN 0.792 nan 8.240 nan 0.000 0.540 64 E N -0.545 119.585 120.200 -0.117 0.000 2.608 64 E HA 0.234 4.584 4.350 -0.000 0.000 0.204 64 E C 1.076 177.760 176.600 0.139 0.000 0.884 64 E CA -0.508 55.913 56.400 0.036 0.000 1.533 64 E CB 0.325 30.048 29.700 0.039 0.000 1.559 64 E HN 0.536 nan 8.360 nan 0.000 0.864 65 K N 0.043 120.452 120.400 0.015 0.000 2.435 65 K HA 0.281 4.601 4.320 -0.000 0.000 0.199 65 K C -0.257 176.406 176.600 0.105 0.000 1.153 65 K CA -0.149 56.204 56.287 0.110 0.000 0.974 65 K CB 1.104 33.616 32.500 0.019 0.000 0.997 65 K HN -0.044 nan 8.250 nan 0.000 0.547 66 L N 1.268 122.408 121.223 -0.139 0.000 2.307 66 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 66 L C -1.027 175.662 176.870 -0.302 0.000 1.023 66 L CA -0.463 54.314 54.840 -0.105 0.000 0.810 66 L CB 0.809 42.798 42.059 -0.118 0.000 1.231 66 L HN -0.024 nan 8.230 nan 0.000 0.423 67 Y N 1.312 121.597 120.300 -0.025 0.000 2.524 67 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 67 Y C -0.173 175.707 175.900 -0.035 0.000 1.005 67 Y CA -1.044 57.043 58.100 -0.022 0.000 1.025 67 Y CB 2.051 40.500 38.460 -0.018 0.000 1.275 67 Y HN 0.333 nan 8.280 nan 0.000 0.460 68 K N 2.576 123.054 120.400 0.130 0.000 2.234 68 K HA 0.408 4.728 4.320 -0.000 0.000 0.277 68 K C -0.009 176.628 176.600 0.061 0.000 1.038 68 K CA -0.140 56.186 56.287 0.065 0.000 0.888 68 K CB 0.952 33.478 32.500 0.042 0.000 1.091 68 K HN 0.672 nan 8.250 nan 0.000 0.467 69 L N 1.689 122.930 121.223 0.030 0.000 2.362 69 L HA 0.143 4.483 4.340 -0.000 0.000 0.204 69 L C 0.907 177.782 176.870 0.008 0.000 1.060 69 L CA 0.361 55.205 54.840 0.007 0.000 0.827 69 L CB 0.103 42.151 42.059 -0.019 0.000 1.027 69 L HN 0.650 nan 8.230 nan 0.000 0.474 70 N N -1.019 117.688 118.700 0.012 0.000 2.577 70 N HA 0.054 4.794 4.740 -0.000 0.000 0.285 70 N C -0.490 175.032 175.510 0.020 0.000 1.309 70 N CA -0.495 52.560 53.050 0.010 0.000 0.798 70 N CB 2.063 40.549 38.487 -0.003 0.000 1.463 70 N HN -0.183 nan 8.380 nan 0.000 0.518 71 D N 0.285 120.699 120.400 0.022 0.000 2.363 71 D HA 0.080 4.720 4.640 -0.000 0.000 0.226 71 D C 0.034 176.352 176.300 0.029 0.000 1.020 71 D CA 1.071 55.087 54.000 0.026 0.000 0.892 71 D CB 0.279 41.098 40.800 0.031 0.000 0.900 71 D HN 0.397 nan 8.370 nan 0.000 0.531 72 K N -0.842 119.579 120.400 0.036 0.000 2.520 72 K HA 0.295 4.615 4.320 -0.000 0.000 0.206 72 K C -0.153 176.494 176.600 0.079 0.000 1.122 72 K CA -0.040 56.282 56.287 0.058 0.000 1.045 72 K CB 1.819 34.363 32.500 0.073 0.000 0.932 72 K HN 0.013 nan 8.250 nan 0.000 0.571 73 I N 0.956 121.561 120.570 0.058 0.000 2.619 73 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 73 I C -1.094 175.057 176.117 0.056 0.000 1.100 73 I CA -1.074 60.269 61.300 0.072 0.000 1.043 73 I CB 2.176 40.210 38.000 0.056 0.000 1.239 73 I HN -0.098 nan 8.210 nan 0.000 0.420 74 A N 5.124 127.983 122.820 0.065 0.000 2.469 74 A HA 0.951 5.271 4.320 -0.000 0.000 0.299 74 A C -1.032 176.554 177.584 0.004 0.000 1.098 74 A CA -0.640 51.416 52.037 0.033 0.000 0.737 74 A CB 2.136 21.148 19.000 0.019 0.000 1.312 74 A HN 0.659 nan 8.150 nan 0.000 0.414 75 V N -2.001 117.887 119.914 -0.042 0.000 2.925 75 V HA 0.941 5.061 4.120 -0.000 0.000 0.311 75 V C -0.112 175.974 176.094 -0.014 0.000 1.104 75 V CA -0.440 61.772 62.300 -0.147 0.000 0.954 75 V CB 1.269 32.817 31.823 -0.458 0.000 1.022 75 V HN 1.960 nan 8.190 nan 0.000 0.427 76 A N 3.321 126.135 122.820 -0.011 0.000 2.288 76 A HA 0.856 5.176 4.320 -0.000 0.000 0.320 76 A C -0.283 177.382 177.584 0.135 0.000 1.217 76 A CA -0.621 51.442 52.037 0.043 0.000 0.840 76 A CB 1.213 20.192 19.000 -0.035 0.000 1.179 76 A HN 1.236 nan 8.150 nan 0.000 0.504 77 V N 0.819 120.824 119.914 0.151 0.000 2.997 77 V HA 0.804 4.924 4.120 -0.000 0.000 0.311 77 V C 0.518 176.579 176.094 -0.054 0.000 1.066 77 V CA 0.307 62.642 62.300 0.058 0.000 1.039 77 V CB 1.577 33.471 31.823 0.118 0.000 1.081 77 V HN 1.511 nan 8.190 nan 0.000 0.467 78 A N 1.784 124.511 122.820 -0.155 0.000 2.495 78 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 78 A C -0.242 177.256 177.584 -0.144 0.000 1.036 78 A CA 0.222 52.189 52.037 -0.115 0.000 0.982 78 A CB 0.732 19.668 19.000 -0.107 0.000 1.476 78 A HN 2.186 nan 8.150 nan 0.000 0.393 79 G N 0.739 109.485 108.800 -0.089 0.000 2.354 79 G HA2 0.443 4.403 3.960 -0.000 0.000 0.582 79 G HA3 0.443 4.403 3.960 -0.000 0.000 0.582 79 G C -0.581 174.287 174.900 -0.053 0.000 1.316 79 G CA -0.837 44.220 45.100 -0.073 0.000 0.995 79 G HN 1.602 nan 8.290 nan 0.000 0.573 80 L N 1.095 122.302 121.223 -0.026 0.000 3.176 80 L HA -0.148 4.192 4.340 -0.000 0.000 0.334 80 L C 2.277 179.142 176.870 -0.010 0.000 1.074 80 L CA 1.732 56.568 54.840 -0.007 0.000 0.865 80 L CB -1.298 40.764 42.059 0.006 0.000 1.320 80 L HN 0.907 nan 8.230 nan 0.000 0.553 81 T N 3.372 117.928 114.554 0.003 0.000 2.635 81 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 81 T C 1.754 176.460 174.700 0.012 0.000 1.040 81 T CA 2.105 64.212 62.100 0.011 0.000 1.156 81 T CB 0.212 69.096 68.868 0.026 0.000 0.863 81 T HN 0.800 nan 8.240 nan 0.000 0.430 82 A N 1.398 124.230 122.820 0.021 0.000 1.902 82 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 82 A C 2.076 179.692 177.584 0.053 0.000 1.181 82 A CA 1.961 54.017 52.037 0.031 0.000 0.623 82 A CB -0.758 18.261 19.000 0.031 0.000 0.818 82 A HN 0.399 nan 8.150 nan 0.000 0.443 83 D N 0.084 120.529 120.400 0.074 0.000 2.182 83 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 83 D C 2.116 178.490 176.300 0.124 0.000 0.986 83 D CA 1.376 55.487 54.000 0.186 0.000 0.847 83 D CB -0.276 40.645 40.800 0.202 0.000 0.942 83 D HN 0.449 nan 8.370 nan 0.000 0.467 84 A N 0.764 123.592 122.820 0.014 0.000 1.873 84 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 84 A C 2.066 179.623 177.584 -0.045 0.000 1.186 84 A CA 1.310 53.326 52.037 -0.036 0.000 0.616 84 A CB -0.448 18.497 19.000 -0.091 0.000 0.823 84 A HN 0.179 nan 8.150 nan 0.000 0.442 85 E N -0.380 119.782 120.200 -0.062 0.000 2.077 85 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 85 E C 1.888 178.462 176.600 -0.044 0.000 0.989 85 E CA 0.919 57.270 56.400 -0.081 0.000 0.800 85 E CB -0.240 29.437 29.700 -0.038 0.000 0.746 85 E HN 0.471 nan 8.360 nan 0.000 0.452 86 I N 1.317 121.889 120.570 0.004 0.000 2.151 86 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 86 I C 2.294 178.373 176.117 -0.063 0.000 1.080 86 I CA 1.481 62.792 61.300 0.018 0.000 1.339 86 I CB -0.770 37.309 38.000 0.132 0.000 1.039 86 I HN 0.187 nan 8.210 nan 0.000 0.409 87 L N -0.237 120.901 121.223 -0.141 0.000 1.973 87 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 87 L C 2.570 179.360 176.870 -0.132 0.000 1.073 87 L CA 1.246 55.958 54.840 -0.213 0.000 0.746 87 L CB -0.653 41.270 42.059 -0.226 0.000 0.891 87 L HN 0.098 nan 8.230 nan 0.000 0.433 88 I N 0.475 120.977 120.570 -0.113 0.000 2.182 88 I HA -0.428 3.742 4.170 -0.000 0.000 0.248 88 I C 2.377 178.432 176.117 -0.103 0.000 1.073 88 I CA 1.905 63.110 61.300 -0.158 0.000 1.335 88 I CB -0.360 37.498 38.000 -0.236 0.000 1.031 88 I HN 0.437 nan 8.210 nan 0.000 0.420 89 N N 0.305 118.962 118.700 -0.072 0.000 2.051 89 N HA -0.203 4.537 4.740 -0.000 0.000 0.192 89 N C 1.943 177.439 175.510 -0.025 0.000 1.049 89 N CA 2.584 55.614 53.050 -0.034 0.000 0.845 89 N CB -0.427 38.050 38.487 -0.016 0.000 1.031 89 N HN 0.457 nan 8.380 nan 0.000 0.425 90 T N -1.825 112.710 114.554 -0.032 0.000 2.737 90 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 90 T C 1.907 176.605 174.700 -0.003 0.000 1.040 90 T CA 1.666 63.757 62.100 -0.016 0.000 1.142 90 T CB -0.856 67.989 68.868 -0.038 0.000 0.861 90 T HN 0.255 nan 8.240 nan 0.000 0.456 91 A N 1.521 124.315 122.820 -0.043 0.000 2.024 91 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 91 A C 2.589 180.174 177.584 0.001 0.000 1.164 91 A CA 1.528 53.546 52.037 -0.033 0.000 0.643 91 A CB -0.637 18.300 19.000 -0.105 0.000 0.806 91 A HN 0.619 nan 8.150 nan 0.000 0.451 92 R N -1.247 119.249 120.500 -0.008 0.000 2.080 92 R HA 0.052 4.392 4.340 -0.000 0.000 0.222 92 R C 1.856 178.168 176.300 0.020 0.000 1.107 92 R CA 1.136 57.237 56.100 0.002 0.000 0.980 92 R CB -0.351 29.949 30.300 0.001 0.000 0.879 92 R HN 0.474 nan 8.270 nan 0.000 0.439 93 I N -0.150 120.440 120.570 0.033 0.000 2.142 93 I HA -0.274 3.895 4.170 -0.000 0.000 0.240 93 I C 2.366 178.526 176.117 0.072 0.000 1.078 93 I CA 1.687 63.014 61.300 0.045 0.000 1.343 93 I CB -0.656 37.372 38.000 0.047 0.000 1.046 93 I HN 0.173 nan 8.210 nan 0.000 0.405 94 H N 1.143 120.214 119.070 0.001 0.000 2.319 94 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 94 H C 2.166 177.520 175.328 0.043 0.000 1.097 94 H CA 1.897 57.956 56.048 0.017 0.000 1.285 94 H CB -0.390 29.369 29.762 -0.006 0.000 1.368 94 H HN 0.277 nan 8.280 nan 0.000 0.495 95 A N 0.346 123.112 122.820 -0.090 0.000 1.986 95 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 95 A C 2.257 179.802 177.584 -0.065 0.000 1.171 95 A CA 1.935 53.893 52.037 -0.132 0.000 0.640 95 A CB -0.362 18.603 19.000 -0.058 0.000 0.811 95 A HN 0.555 nan 8.150 nan 0.000 0.451 96 Q N -0.505 119.280 119.800 -0.025 0.000 2.269 96 Q HA -0.009 4.331 4.340 -0.000 0.000 0.201 96 Q C 1.432 177.435 176.000 0.005 0.000 0.946 96 Q CA 0.678 56.483 55.803 0.004 0.000 0.877 96 Q CB -0.290 28.453 28.738 0.009 0.000 0.963 96 Q HN 0.702 nan 8.270 nan 0.000 0.472 97 N N -0.022 118.672 118.700 -0.010 0.000 2.216 97 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 97 N C 1.648 177.141 175.510 -0.029 0.000 1.017 97 N CA 0.713 53.752 53.050 -0.018 0.000 0.861 97 N CB -0.243 38.249 38.487 0.009 0.000 0.986 97 N HN 0.258 nan 8.380 nan 0.000 0.428 98 Y N 1.762 121.977 120.300 -0.142 0.000 2.163 98 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 98 Y C 2.294 178.198 175.900 0.007 0.000 1.136 98 Y CA 0.995 59.066 58.100 -0.049 0.000 1.147 98 Y CB -0.494 37.901 38.460 -0.108 0.000 0.987 98 Y HN -0.061 nan 8.280 nan 0.000 0.509 99 L N 1.302 122.669 121.223 0.240 0.000 2.079 99 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 99 L C 2.325 179.222 176.870 0.045 0.000 1.081 99 L CA 2.132 57.070 54.840 0.164 0.000 0.752 99 L CB -0.894 41.224 42.059 0.099 0.000 0.896 99 L HN 0.274 nan 8.230 nan 0.000 0.433 100 K N -1.964 118.430 120.400 -0.009 0.000 2.296 100 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 100 K C 1.533 178.057 176.600 -0.125 0.000 1.048 100 K CA 1.400 57.656 56.287 -0.052 0.000 0.966 100 K CB 0.090 32.563 32.500 -0.046 0.000 0.754 100 K HN 0.381 nan 8.250 nan 0.000 0.466 101 T N -0.487 113.927 114.554 -0.233 0.000 2.953 101 T HA 0.014 4.364 4.350 -0.000 0.000 0.247 101 T C 0.777 175.165 174.700 -0.520 0.000 1.029 101 T CA 0.712 62.548 62.100 -0.440 0.000 1.144 101 T CB -0.101 68.355 68.868 -0.688 0.000 0.870 101 T HN 0.183 nan 8.240 nan 0.000 0.446 102 Y N 1.416 121.555 120.300 -0.267 0.000 2.457 102 Y HA 0.383 4.933 4.550 -0.000 0.000 0.263 102 Y C 1.263 177.104 175.900 -0.097 0.000 1.164 102 Y CA -0.969 56.989 58.100 -0.237 0.000 1.274 102 Y CB -0.239 37.947 38.460 -0.456 0.000 1.097 102 Y HN 0.141 nan 8.280 nan 0.000 0.523 103 N N 1.968 120.691 118.700 0.038 0.000 2.716 103 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 103 N C -0.829 174.739 175.510 0.098 0.000 1.033 103 N CA 1.167 54.248 53.050 0.052 0.000 0.727 103 N CB -0.758 37.744 38.487 0.024 0.000 0.950 103 N HN 0.565 nan 8.380 nan 0.000 0.541 104 E N -0.590 119.711 120.200 0.169 0.000 2.449 104 E HA 0.279 4.629 4.350 -0.000 0.000 0.278 104 E C -1.306 175.441 176.600 0.246 0.000 0.992 104 E CA -0.832 55.680 56.400 0.187 0.000 0.807 104 E CB 1.002 30.827 29.700 0.207 0.000 1.350 104 E HN 0.070 nan 8.360 nan 0.000 0.462 105 D N 1.323 121.809 120.400 0.143 0.000 2.264 105 D HA 0.224 4.864 4.640 -0.000 0.000 0.249 105 D C -0.197 176.048 176.300 -0.092 0.000 1.070 105 D CA -0.215 53.825 54.000 0.067 0.000 0.912 105 D CB 1.324 42.139 40.800 0.026 0.000 1.193 105 D HN 0.326 nan 8.370 nan 0.000 0.427 106 I N 2.420 122.816 120.570 -0.290 0.000 2.533 106 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 106 I C -2.228 173.601 176.117 -0.480 0.000 1.109 106 I CA -1.408 59.404 61.300 -0.814 0.000 1.412 106 I CB 0.777 38.375 38.000 -0.669 0.000 1.396 106 I HN 0.005 nan 8.210 nan 0.000 0.543 107 P HA -0.004 nan 4.420 nan 0.000 0.268 107 P C 0.845 178.014 177.300 -0.218 0.000 1.205 107 P CA -0.290 62.655 63.100 -0.258 0.000 0.771 107 P CB 0.872 32.441 31.700 -0.219 0.000 0.858 108 V N 2.981 122.820 119.914 -0.125 0.000 2.219 108 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 108 V C 2.226 178.117 176.094 -0.338 0.000 1.053 108 V CA 2.103 64.320 62.300 -0.138 0.000 1.009 108 V CB -0.997 30.847 31.823 0.034 0.000 0.636 108 V HN 0.735 nan 8.190 nan 0.000 0.445 109 E N -0.260 119.707 120.200 -0.389 0.000 2.130 109 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 109 E C 2.185 178.471 176.600 -0.522 0.000 0.998 109 E CA 1.949 57.949 56.400 -0.667 0.000 0.806 109 E CB -0.185 29.258 29.700 -0.429 0.000 0.738 109 E HN 0.645 nan 8.360 nan 0.000 0.459 110 I N 1.029 121.411 120.570 -0.313 0.000 2.179 110 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 110 I C 2.664 178.650 176.117 -0.219 0.000 1.088 110 I CA 0.747 61.919 61.300 -0.214 0.000 1.357 110 I CB -0.264 37.645 38.000 -0.152 0.000 1.051 110 I HN 0.270 nan 8.210 nan 0.000 0.409 111 L N 0.410 121.484 121.223 -0.248 0.000 2.046 111 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 111 L C 2.568 179.204 176.870 -0.390 0.000 1.077 111 L CA 1.631 56.354 54.840 -0.195 0.000 0.747 111 L CB -0.167 41.783 42.059 -0.182 0.000 0.896 111 L HN 0.072 nan 8.230 nan 0.000 0.432 112 V N 0.218 119.724 119.914 -0.680 0.000 2.343 112 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 112 V C 2.764 178.372 176.094 -0.810 0.000 1.051 112 V CA 2.003 63.683 62.300 -1.034 0.000 1.036 112 V CB -0.711 30.299 31.823 -1.355 0.000 0.654 112 V HN 0.511 nan 8.190 nan 0.000 0.451 113 R N 0.195 120.220 120.500 -0.791 0.000 2.096 113 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 113 R C 2.434 178.579 176.300 -0.257 0.000 1.127 113 R CA 1.826 57.599 56.100 -0.545 0.000 0.968 113 R CB -0.227 29.852 30.300 -0.369 0.000 0.861 113 R HN 0.352 nan 8.270 nan 0.000 0.440 114 R N 0.763 121.114 120.500 -0.250 0.000 2.081 114 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 114 R C 2.153 178.336 176.300 -0.195 0.000 1.131 114 R CA 1.315 57.277 56.100 -0.231 0.000 0.960 114 R CB -0.746 29.339 30.300 -0.357 0.000 0.856 114 R HN 0.248 nan 8.270 nan 0.000 0.436 115 L N 0.076 121.181 121.223 -0.196 0.000 2.027 115 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 115 L C 1.992 178.825 176.870 -0.062 0.000 1.074 115 L CA 1.979 56.739 54.840 -0.133 0.000 0.745 115 L CB -0.945 41.050 42.059 -0.106 0.000 0.898 115 L HN 0.280 nan 8.230 nan 0.000 0.433 116 S N -0.304 115.369 115.700 -0.046 0.000 2.400 116 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 116 S C 1.434 176.078 174.600 0.074 0.000 1.025 116 S CA 1.086 59.329 58.200 0.072 0.000 0.993 116 S CB -0.189 63.115 63.200 0.173 0.000 0.808 116 S HN 0.420 nan 8.310 nan 0.000 0.478 117 D N 1.055 121.469 120.400 0.024 0.000 2.269 117 D HA 0.090 4.730 4.640 -0.000 0.000 0.208 117 D C 1.649 177.979 176.300 0.050 0.000 0.963 117 D CA 0.526 54.549 54.000 0.037 0.000 0.864 117 D CB -0.064 40.736 40.800 0.000 0.000 0.936 117 D HN 0.391 nan 8.370 nan 0.000 0.505 118 I N 0.323 120.908 120.570 0.025 0.000 2.400 118 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 118 I C 2.211 178.427 176.117 0.164 0.000 1.109 118 I CA 0.539 61.879 61.300 0.067 0.000 1.425 118 I CB -0.017 37.956 38.000 -0.046 0.000 1.094 118 I HN -0.147 nan 8.210 nan 0.000 0.425 119 K N 0.530 120.993 120.400 0.105 0.000 2.103 119 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 119 K C 2.189 178.931 176.600 0.236 0.000 1.048 119 K CA 1.142 57.557 56.287 0.213 0.000 0.930 119 K CB -0.188 32.404 32.500 0.153 0.000 0.716 119 K HN 0.266 nan 8.250 nan 0.000 0.444 120 Q N 0.757 120.662 119.800 0.174 0.000 2.030 120 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 120 Q C 2.114 178.224 176.000 0.184 0.000 0.986 120 Q CA 2.214 58.109 55.803 0.153 0.000 0.843 120 Q CB -0.615 28.194 28.738 0.119 0.000 0.904 120 Q HN 0.385 nan 8.270 nan 0.000 0.420 121 G N -0.600 108.318 108.800 0.198 0.000 2.475 121 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 121 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 121 G C 0.876 175.873 174.900 0.162 0.000 1.125 121 G CA 0.792 45.990 45.100 0.162 0.000 0.755 121 G HN 0.402 nan 8.290 nan 0.000 0.565 122 Y N 0.627 120.967 120.300 0.068 0.000 2.553 122 Y HA 0.159 4.709 4.550 -0.000 0.000 0.303 122 Y C 2.570 178.490 175.900 0.034 0.000 1.194 122 Y CA 0.779 58.899 58.100 0.034 0.000 1.305 122 Y CB 0.164 38.633 38.460 0.015 0.000 1.045 122 Y HN 0.103 nan 8.280 nan 0.000 0.514 123 T N -1.621 113.036 114.554 0.172 0.000 3.001 123 T HA 0.001 4.350 4.350 -0.000 0.000 0.251 123 T C 1.589 176.313 174.700 0.040 0.000 1.040 123 T CA 0.425 62.576 62.100 0.085 0.000 0.985 123 T CB 0.295 69.212 68.868 0.082 0.000 1.011 123 T HN 0.316 nan 8.240 nan 0.000 0.509 124 Q N -0.169 119.709 119.800 0.130 0.000 2.245 124 Q HA 0.118 4.458 4.340 -0.000 0.000 0.236 124 Q C -0.676 175.288 176.000 -0.060 0.000 0.842 124 Q CA 0.032 55.863 55.803 0.046 0.000 0.945 124 Q CB 0.562 29.343 28.738 0.073 0.000 1.122 124 Q HN 0.455 nan 8.270 nan 0.000 0.506 125 H N -1.147 117.863 119.070 -0.100 0.000 2.469 125 H HA 0.481 5.037 4.556 -0.000 0.000 0.342 125 H C 0.042 175.298 175.328 -0.120 0.000 1.115 125 H CA -0.288 55.691 56.048 -0.113 0.000 1.204 125 H CB 1.649 31.325 29.762 -0.143 0.000 1.492 125 H HN 0.206 nan 8.280 nan 0.000 0.499 126 G N 0.309 109.104 108.800 -0.009 0.000 2.554 126 G HA2 0.351 4.311 3.960 -0.000 0.000 0.238 126 G HA3 0.351 4.311 3.960 -0.000 0.000 0.238 126 G C 0.958 175.838 174.900 -0.033 0.000 1.259 126 G CA 0.045 45.128 45.100 -0.030 0.000 0.843 126 G HN 1.060 nan 8.290 nan 0.000 0.582 127 G N -0.640 108.138 108.800 -0.037 0.000 2.162 127 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 127 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 127 G C 0.222 175.084 174.900 -0.064 0.000 0.976 127 G CA 0.601 45.676 45.100 -0.041 0.000 0.655 127 G HN 0.724 nan 8.290 nan 0.000 0.533 128 L N -0.501 120.673 121.223 -0.081 0.000 2.354 128 L HA 0.706 5.046 4.340 -0.000 0.000 0.269 128 L C 0.470 177.316 176.870 -0.040 0.000 1.005 128 L CA -1.150 53.622 54.840 -0.113 0.000 0.819 128 L CB 2.132 44.011 42.059 -0.299 0.000 1.311 128 L HN 0.211 nan 8.230 nan 0.000 0.423 129 R N 4.195 124.693 120.500 -0.005 0.000 2.393 129 R HA 0.477 4.817 4.340 -0.000 0.000 0.315 129 R C -2.523 173.754 176.300 -0.039 0.000 0.952 129 R CA -1.499 54.590 56.100 -0.017 0.000 0.842 129 R CB 1.855 32.131 30.300 -0.040 0.000 1.163 129 R HN 0.303 nan 8.270 nan 0.000 0.450 130 P HA -0.076 nan 4.420 nan 0.000 0.269 130 P C -0.807 176.398 177.300 -0.159 0.000 1.211 130 P CA 0.164 63.259 63.100 -0.008 0.000 0.781 130 P CB 0.415 32.147 31.700 0.053 0.000 0.877 131 F N 0.019 119.960 119.950 -0.014 0.000 2.467 131 F HA 0.273 4.800 4.527 -0.000 0.000 0.362 131 F C 1.831 177.597 175.800 -0.056 0.000 1.090 131 F CA 0.459 58.419 58.000 -0.067 0.000 1.202 131 F CB 0.214 39.145 39.000 -0.115 0.000 1.113 131 F HN 0.336 nan 8.300 nan 0.000 0.541 132 G N 3.866 112.705 108.800 0.066 0.000 3.581 132 G HA2 0.418 4.378 3.960 -0.000 0.000 0.255 132 G HA3 0.418 4.378 3.960 -0.000 0.000 0.255 132 G C -0.514 174.371 174.900 -0.024 0.000 1.121 132 G CA -0.055 45.058 45.100 0.022 0.000 1.739 132 G HN 0.408 nan 8.290 nan 0.000 0.646 133 V N -0.624 119.256 119.914 -0.057 0.000 3.074 133 V HA 0.762 4.881 4.120 -0.000 0.000 0.314 133 V C -0.120 175.801 176.094 -0.289 0.000 1.117 133 V CA -0.757 61.393 62.300 -0.250 0.000 1.014 133 V CB 2.209 33.767 31.823 -0.441 0.000 1.057 133 V HN 0.214 nan 8.190 nan 0.000 0.438 134 S N 0.841 116.285 115.700 -0.427 0.000 2.569 134 S HA 0.900 5.370 4.470 -0.000 0.000 0.280 134 S C -1.770 172.565 174.600 -0.442 0.000 1.111 134 S CA -0.300 57.736 58.200 -0.274 0.000 0.887 134 S CB 1.486 64.609 63.200 -0.129 0.000 1.095 134 S HN 0.440 nan 8.310 nan 0.000 0.476 135 F N 1.393 121.309 119.950 -0.058 0.000 2.591 135 F HA 0.577 5.104 4.527 -0.000 0.000 0.309 135 F C -0.562 175.115 175.800 -0.205 0.000 1.098 135 F CA -0.789 57.066 58.000 -0.241 0.000 0.937 135 F CB 1.317 40.007 39.000 -0.518 0.000 1.250 135 F HN 0.333 nan 8.300 nan 0.000 0.447 136 I N 4.106 124.658 120.570 -0.030 0.000 2.390 136 I HA 0.275 4.445 4.170 -0.000 0.000 0.283 136 I C -1.278 174.782 176.117 -0.096 0.000 1.016 136 I CA -0.740 60.566 61.300 0.009 0.000 1.151 136 I CB 0.900 38.890 38.000 -0.017 0.000 1.293 136 I HN 0.429 nan 8.210 nan 0.000 0.458 137 Y N 4.900 125.286 120.300 0.143 0.000 2.320 137 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 137 Y C 0.452 176.426 175.900 0.123 0.000 1.055 137 Y CA -0.801 57.358 58.100 0.098 0.000 1.143 137 Y CB 1.553 40.071 38.460 0.096 0.000 1.193 137 Y HN 0.556 nan 8.280 nan 0.000 0.477 138 A N 2.425 125.372 122.820 0.211 0.000 2.335 138 A HA 0.889 5.209 4.320 -0.000 0.000 0.304 138 A C -0.083 177.613 177.584 0.186 0.000 1.118 138 A CA 0.019 52.159 52.037 0.171 0.000 0.757 138 A CB 0.744 19.796 19.000 0.087 0.000 1.188 138 A HN 0.933 nan 8.150 nan 0.000 0.460 139 G N -0.080 108.860 108.800 0.232 0.000 2.619 139 G HA2 0.575 4.535 3.960 -0.000 0.000 0.305 139 G HA3 0.575 4.535 3.960 -0.000 0.000 0.305 139 G C -2.124 172.964 174.900 0.313 0.000 1.330 139 G CA -0.436 44.807 45.100 0.238 0.000 0.789 139 G HN 1.348 nan 8.290 nan 0.000 0.487 140 Y N 1.015 121.364 120.300 0.081 0.000 2.479 140 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 140 Y C -1.679 174.190 175.900 -0.053 0.000 1.055 140 Y CA -1.145 56.939 58.100 -0.025 0.000 1.023 140 Y CB 2.058 40.413 38.460 -0.174 0.000 1.287 140 Y HN 0.909 nan 8.280 nan 0.000 0.447 141 D N 1.562 121.793 120.400 -0.282 0.000 2.552 141 D HA 0.281 4.921 4.640 -0.000 0.000 0.239 141 D C -0.518 175.510 176.300 -0.454 0.000 1.139 141 D CA -0.705 53.189 54.000 -0.176 0.000 0.914 141 D CB 1.310 42.040 40.800 -0.116 0.000 1.461 141 D HN 0.347 nan 8.370 nan 0.000 0.462 142 D N -0.437 119.843 120.400 -0.200 0.000 2.378 142 D HA -0.035 4.605 4.640 -0.000 0.000 0.222 142 D C 1.384 177.507 176.300 -0.294 0.000 0.980 142 D CA 0.475 54.357 54.000 -0.198 0.000 0.907 142 D CB 0.026 40.783 40.800 -0.071 0.000 0.899 142 D HN 0.320 nan 8.370 nan 0.000 0.527 143 R N -0.576 119.699 120.500 -0.375 0.000 2.057 143 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 143 R C 0.451 176.267 176.300 -0.807 0.000 1.136 143 R CA 0.856 56.578 56.100 -0.631 0.000 0.968 143 R CB 0.115 29.979 30.300 -0.727 0.000 0.863 143 R HN 0.236 nan 8.270 nan 0.000 0.433 144 Y N -0.227 119.954 120.300 -0.197 0.000 2.629 144 Y HA 0.316 4.866 4.550 -0.000 0.000 0.282 144 Y C 0.827 176.566 175.900 -0.268 0.000 0.994 144 Y CA -0.079 57.922 58.100 -0.166 0.000 1.126 144 Y CB 0.739 39.156 38.460 -0.072 0.000 1.187 144 Y HN 0.318 nan 8.280 nan 0.000 0.600 145 G N 0.353 108.890 108.800 -0.438 0.000 2.602 145 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.306 145 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.306 145 G C -0.332 174.197 174.900 -0.619 0.000 1.301 145 G CA 0.055 44.704 45.100 -0.752 0.000 0.974 145 G HN 0.307 nan 8.290 nan 0.000 0.547 146 Y N 1.959 122.248 120.300 -0.018 0.000 2.397 146 Y HA 0.517 5.067 4.550 -0.000 0.000 0.335 146 Y C 1.189 177.122 175.900 0.055 0.000 1.213 146 Y CA 0.539 58.715 58.100 0.128 0.000 1.391 146 Y CB 0.864 39.438 38.460 0.189 0.000 1.293 146 Y HN 0.554 nan 8.280 nan 0.000 0.557 147 Q N 2.358 122.295 119.800 0.229 0.000 2.340 147 Q HA 0.537 4.877 4.340 -0.000 0.000 0.276 147 Q C -1.961 174.059 176.000 0.033 0.000 1.048 147 Q CA -1.155 54.691 55.803 0.071 0.000 0.832 147 Q CB 2.938 31.768 28.738 0.152 0.000 1.373 147 Q HN 0.475 nan 8.270 nan 0.000 0.409 148 L N 2.303 123.426 121.223 -0.167 0.000 2.349 148 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 148 L C -1.924 174.812 176.870 -0.223 0.000 0.996 148 L CA -0.252 54.554 54.840 -0.057 0.000 0.825 148 L CB 0.928 42.991 42.059 0.006 0.000 1.243 148 L HN 0.585 nan 8.230 nan 0.000 0.412 149 Y N 2.104 122.559 120.300 0.258 0.000 2.570 149 Y HA 0.745 5.295 4.550 -0.000 0.000 0.345 149 Y C 0.224 176.416 175.900 0.487 0.000 1.014 149 Y CA -0.676 57.613 58.100 0.315 0.000 1.063 149 Y CB 2.663 41.211 38.460 0.147 0.000 1.272 149 Y HN 0.470 nan 8.280 nan 0.000 0.477 150 T N 1.546 116.525 114.554 0.709 0.000 2.909 150 T HA 0.634 4.984 4.350 -0.000 0.000 0.299 150 T C -1.433 173.618 174.700 0.585 0.000 1.073 150 T CA -0.786 61.685 62.100 0.619 0.000 0.999 150 T CB 1.003 70.239 68.868 0.613 0.000 1.098 150 T HN 0.675 nan 8.240 nan 0.000 0.477 151 S N 2.627 118.636 115.700 0.516 0.000 2.536 151 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 151 S C -0.798 173.970 174.600 0.281 0.000 1.134 151 S CA -1.023 57.438 58.200 0.435 0.000 0.897 151 S CB 1.492 65.001 63.200 0.516 0.000 1.094 151 S HN 0.817 nan 8.310 nan 0.000 0.473 152 N N 0.776 119.601 118.700 0.208 0.000 2.741 152 N HA 0.684 5.424 4.740 -0.000 0.000 0.310 152 N C -2.630 172.945 175.510 0.109 0.000 1.295 152 N CA -2.198 50.923 53.050 0.119 0.000 0.893 152 N CB -0.314 38.235 38.487 0.103 0.000 1.247 152 N HN 0.270 nan 8.380 nan 0.000 0.596 153 P HA -0.060 nan 4.420 nan 0.000 0.223 153 P C 0.896 178.262 177.300 0.109 0.000 1.151 153 P CA 1.227 64.385 63.100 0.097 0.000 0.787 153 P CB 0.017 31.758 31.700 0.069 0.000 0.788 154 S N -1.325 114.429 115.700 0.089 0.000 2.507 154 S HA 0.094 4.564 4.470 -0.000 0.000 0.235 154 S C 1.717 176.375 174.600 0.097 0.000 0.988 154 S CA 0.936 59.183 58.200 0.078 0.000 0.944 154 S CB -1.382 61.852 63.200 0.056 0.000 0.762 154 S HN 0.274 nan 8.310 nan 0.000 0.526 155 G N 0.406 109.280 108.800 0.123 0.000 2.159 155 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.227 155 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.227 155 G C -0.272 174.715 174.900 0.146 0.000 0.986 155 G CA -0.099 45.084 45.100 0.138 0.000 0.651 155 G HN 0.604 nan 8.290 nan 0.000 0.523 156 N N -0.143 118.634 118.700 0.127 0.000 2.492 156 N HA 0.719 5.459 4.740 -0.000 0.000 0.289 156 N C -0.281 175.341 175.510 0.188 0.000 1.133 156 N CA -0.096 53.006 53.050 0.086 0.000 0.961 156 N CB 0.809 39.314 38.487 0.029 0.000 1.186 156 N HN 0.593 nan 8.380 nan 0.000 0.493 157 Y N -2.391 117.951 120.300 0.071 0.000 2.609 157 Y HA 0.837 5.387 4.550 -0.000 0.000 0.342 157 Y C -0.444 175.511 175.900 0.091 0.000 1.058 157 Y CA -1.017 57.150 58.100 0.111 0.000 1.055 157 Y CB 1.610 40.098 38.460 0.046 0.000 1.292 157 Y HN 0.486 nan 8.280 nan 0.000 0.476 158 T N 0.119 114.891 114.554 0.365 0.000 2.786 158 T HA 0.631 4.981 4.350 -0.000 0.000 0.316 158 T C -1.240 173.508 174.700 0.079 0.000 1.503 158 T CA -0.216 61.932 62.100 0.080 0.000 1.019 158 T CB 1.246 69.955 68.868 -0.266 0.000 1.415 158 T HN 1.491 nan 8.240 nan 0.000 0.496 159 G N 1.686 110.347 108.800 -0.233 0.000 2.468 159 G HA2 0.577 4.537 3.960 -0.000 0.000 0.315 159 G HA3 0.577 4.537 3.960 -0.000 0.000 0.315 159 G C -1.031 173.565 174.900 -0.507 0.000 1.203 159 G CA -0.757 44.081 45.100 -0.437 0.000 0.962 159 G HN 0.584 nan 8.290 nan 0.000 0.476 160 W N 1.098 122.311 121.300 -0.144 0.000 2.481 160 W HA 0.557 5.217 4.660 -0.000 0.000 0.369 160 W C 1.248 177.677 176.519 -0.150 0.000 1.235 160 W CA -0.951 56.324 57.345 -0.116 0.000 1.344 160 W CB 1.665 31.070 29.460 -0.091 0.000 1.360 160 W HN 0.323 nan 8.180 nan 0.000 0.658 161 K N 0.599 121.070 120.400 0.119 0.000 2.348 161 K HA 0.463 4.783 4.320 -0.000 0.000 0.194 161 K C -0.261 176.180 176.600 -0.264 0.000 1.052 161 K CA 0.276 56.532 56.287 -0.052 0.000 1.004 161 K CB 0.664 33.163 32.500 -0.001 0.000 0.873 161 K HN 0.362 nan 8.250 nan 0.000 0.523 162 A N 1.497 124.203 122.820 -0.190 0.000 2.512 162 A HA 0.464 4.784 4.320 -0.000 0.000 0.290 162 A C -1.714 175.738 177.584 -0.219 0.000 1.041 162 A CA -0.697 51.161 52.037 -0.299 0.000 0.911 162 A CB 0.685 19.345 19.000 -0.568 0.000 1.407 162 A HN 0.083 nan 8.150 nan 0.000 0.398 163 I N 1.712 122.126 120.570 -0.260 0.000 2.934 163 I HA 0.863 5.033 4.170 -0.000 0.000 0.306 163 I C -0.061 175.842 176.117 -0.358 0.000 1.110 163 I CA -0.142 60.872 61.300 -0.476 0.000 1.019 163 I CB 2.469 39.956 38.000 -0.854 0.000 1.227 163 I HN 0.981 nan 8.210 nan 0.000 0.434 164 S N 5.506 120.972 115.700 -0.390 0.000 2.549 164 S HA 0.939 5.409 4.470 -0.000 0.000 0.280 164 S C -0.987 173.461 174.600 -0.252 0.000 1.109 164 S CA -0.289 57.754 58.200 -0.261 0.000 0.905 164 S CB 1.455 64.534 63.200 -0.203 0.000 1.081 164 S HN 1.323 nan 8.310 nan 0.000 0.477 165 V N -1.133 118.674 119.914 -0.178 0.000 3.159 165 V HA 1.035 5.155 4.120 -0.000 0.000 0.308 165 V C 0.485 176.514 176.094 -0.108 0.000 1.190 165 V CA 0.164 62.379 62.300 -0.142 0.000 1.037 165 V CB 0.769 32.521 31.823 -0.118 0.000 1.060 165 V HN 2.384 nan 8.190 nan 0.000 0.437 166 G N 0.881 109.627 108.800 -0.090 0.000 2.408 166 G HA2 0.443 4.403 3.960 -0.000 0.000 0.204 166 G HA3 0.443 4.403 3.960 -0.000 0.000 0.204 166 G C 0.184 175.050 174.900 -0.057 0.000 1.186 166 G CA -0.135 44.923 45.100 -0.069 0.000 1.139 166 G HN 2.395 nan 8.290 nan 0.000 0.563 167 A N -0.171 122.626 122.820 -0.039 0.000 2.332 167 A HA 0.590 4.910 4.320 -0.000 0.000 0.258 167 A C 1.144 178.708 177.584 -0.033 0.000 1.087 167 A CA 0.873 52.897 52.037 -0.023 0.000 0.802 167 A CB -0.140 18.858 19.000 -0.004 0.000 1.042 167 A HN 1.770 nan 8.150 nan 0.000 0.489 168 N N 0.612 119.297 118.700 -0.024 0.000 2.701 168 N HA -0.172 4.568 4.740 -0.000 0.000 0.252 168 N C 0.837 176.321 175.510 -0.043 0.000 1.002 168 N CA 1.274 54.308 53.050 -0.027 0.000 0.758 168 N CB -1.334 37.141 38.487 -0.020 0.000 0.937 168 N HN 0.735 nan 8.380 nan 0.000 0.538 169 T N -0.868 113.653 114.554 -0.056 0.000 2.759 169 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 169 T C 1.887 176.545 174.700 -0.071 0.000 1.042 169 T CA 1.622 63.675 62.100 -0.080 0.000 1.140 169 T CB 0.009 68.821 68.868 -0.093 0.000 0.864 169 T HN 0.419 nan 8.240 nan 0.000 0.455 170 S N 1.218 116.889 115.700 -0.048 0.000 2.359 170 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 170 S C 2.496 177.077 174.600 -0.032 0.000 1.039 170 S CA 1.194 59.373 58.200 -0.035 0.000 1.042 170 S CB -0.635 62.553 63.200 -0.020 0.000 0.915 170 S HN 0.631 nan 8.310 nan 0.000 0.439 171 A N 1.851 124.654 122.820 -0.028 0.000 1.828 171 A HA 0.104 4.423 4.320 -0.000 0.000 0.215 171 A C 2.438 180.003 177.584 -0.031 0.000 1.203 171 A CA 1.923 53.947 52.037 -0.022 0.000 0.614 171 A CB -1.544 17.446 19.000 -0.017 0.000 0.844 171 A HN 0.546 nan 8.150 nan 0.000 0.445 172 A N -1.372 121.422 122.820 -0.043 0.000 1.915 172 A HA -0.330 3.990 4.320 -0.000 0.000 0.220 172 A C 2.166 179.708 177.584 -0.069 0.000 1.198 172 A CA 2.656 54.660 52.037 -0.056 0.000 0.647 172 A CB -0.711 18.244 19.000 -0.075 0.000 0.825 172 A HN 0.566 nan 8.150 nan 0.000 0.456 173 Q N -0.758 118.992 119.800 -0.084 0.000 2.050 173 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 173 Q C 2.169 178.139 176.000 -0.051 0.000 0.980 173 Q CA 2.444 58.188 55.803 -0.097 0.000 0.840 173 Q CB -0.986 27.684 28.738 -0.113 0.000 0.898 173 Q HN 0.639 nan 8.270 nan 0.000 0.424 174 T N 0.796 115.332 114.554 -0.031 0.000 2.652 174 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 174 T C 1.766 176.468 174.700 0.003 0.000 1.039 174 T CA 1.351 63.447 62.100 -0.008 0.000 1.153 174 T CB -0.496 68.369 68.868 -0.004 0.000 0.863 174 T HN 0.252 nan 8.240 nan 0.000 0.428 175 L N 0.339 121.562 121.223 -0.001 0.000 2.013 175 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 175 L C 2.397 179.280 176.870 0.022 0.000 1.073 175 L CA 1.377 56.222 54.840 0.010 0.000 0.753 175 L CB -0.356 41.705 42.059 0.004 0.000 0.890 175 L HN 0.297 nan 8.230 nan 0.000 0.432 176 L N -1.145 120.083 121.223 0.009 0.000 1.976 176 L HA -0.306 4.033 4.340 -0.000 0.000 0.209 176 L C 2.574 179.486 176.870 0.069 0.000 1.071 176 L CA 1.632 56.487 54.840 0.025 0.000 0.746 176 L CB -0.669 41.367 42.059 -0.038 0.000 0.890 176 L HN 0.361 nan 8.230 nan 0.000 0.432 177 Q N -0.450 119.377 119.800 0.045 0.000 2.344 177 Q HA -0.298 4.042 4.340 -0.000 0.000 0.212 177 Q C 2.143 178.194 176.000 0.085 0.000 0.991 177 Q CA 1.973 57.819 55.803 0.071 0.000 0.897 177 Q CB -0.030 28.736 28.738 0.045 0.000 0.915 177 Q HN 0.479 nan 8.270 nan 0.000 0.438 178 M N -0.629 119.011 119.600 0.068 0.000 2.240 178 M HA -0.096 4.384 4.480 -0.000 0.000 0.257 178 M C 0.710 177.049 176.300 0.064 0.000 1.107 178 M CA 1.548 56.883 55.300 0.057 0.000 1.169 178 M CB 0.299 32.922 32.600 0.039 0.000 1.307 178 M HN 0.094 nan 8.290 nan 0.000 0.447 179 D N -0.549 119.896 120.400 0.074 0.000 2.333 179 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 179 D C 0.110 176.468 176.300 0.095 0.000 0.984 179 D CA 0.260 54.301 54.000 0.069 0.000 0.873 179 D CB -0.371 40.465 40.800 0.061 0.000 0.935 179 D HN 0.329 nan 8.370 nan 0.000 0.521 180 Y N 3.145 123.453 120.300 0.013 0.000 2.770 180 Y HA -0.030 4.520 4.550 -0.000 0.000 0.342 180 Y C 0.095 176.005 175.900 0.017 0.000 1.221 180 Y CA -0.298 57.811 58.100 0.015 0.000 1.560 180 Y CB -0.090 38.380 38.460 0.018 0.000 1.213 180 Y HN -0.321 nan 8.280 nan 0.000 0.525 181 K N 5.410 125.519 120.400 -0.485 0.000 2.248 181 K HA 0.069 4.389 4.320 -0.000 0.000 0.281 181 K C -0.518 175.595 176.600 -0.812 0.000 1.054 181 K CA -0.677 55.334 56.287 -0.460 0.000 0.903 181 K CB 0.700 33.070 32.500 -0.216 0.000 1.077 181 K HN 0.535 nan 8.250 nan 0.000 0.474 182 D N 3.518 123.527 120.400 -0.652 0.000 2.598 182 D HA -0.054 4.586 4.640 -0.000 0.000 0.231 182 D C 0.071 176.247 176.300 -0.207 0.000 1.127 182 D CA 0.806 54.521 54.000 -0.476 0.000 1.126 182 D CB -0.257 40.435 40.800 -0.180 0.000 1.124 182 D HN 0.786 nan 8.370 nan 0.000 0.485 183 D N 0.284 120.574 120.400 -0.184 0.000 3.793 183 D HA -0.145 4.495 4.640 -0.000 0.000 0.463 183 D C 0.439 176.716 176.300 -0.038 0.000 0.429 183 D CA -0.454 53.512 54.000 -0.056 0.000 0.891 183 D CB -1.471 39.299 40.800 -0.050 0.000 1.503 183 D HN 0.239 nan 8.370 nan 0.000 0.205 184 M N 1.625 121.168 119.600 -0.096 0.000 2.166 184 M HA -0.122 4.358 4.480 -0.000 0.000 0.468 184 M C -0.122 176.193 176.300 0.024 0.000 1.270 184 M CA 0.673 55.952 55.300 -0.035 0.000 0.685 184 M CB 0.512 33.099 32.600 -0.022 0.000 1.934 184 M HN 0.109 nan 8.290 nan 0.000 0.548 185 K N 3.600 124.012 120.400 0.021 0.000 2.120 185 K HA 0.166 4.486 4.320 -0.000 0.000 0.245 185 K C 0.776 177.398 176.600 0.036 0.000 1.024 185 K CA -0.187 56.116 56.287 0.026 0.000 0.906 185 K CB 0.965 33.480 32.500 0.023 0.000 1.051 185 K HN 0.718 nan 8.250 nan 0.000 0.491 186 V N 1.570 121.500 119.914 0.027 0.000 2.233 186 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 186 V C 1.451 177.579 176.094 0.057 0.000 1.050 186 V CA 2.062 64.382 62.300 0.032 0.000 1.010 186 V CB -0.380 31.459 31.823 0.026 0.000 0.637 186 V HN 0.701 nan 8.190 nan 0.000 0.444 187 D N 0.055 120.490 120.400 0.058 0.000 2.403 187 D HA -0.124 4.516 4.640 -0.000 0.000 0.227 187 D C 1.307 177.641 176.300 0.056 0.000 0.995 187 D CA 0.906 54.944 54.000 0.063 0.000 0.928 187 D CB -0.122 40.709 40.800 0.051 0.000 0.887 187 D HN 0.578 nan 8.370 nan 0.000 0.529 188 D N -0.235 120.198 120.400 0.056 0.000 2.388 188 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 188 D C 1.927 178.273 176.300 0.075 0.000 1.035 188 D CA 0.140 54.174 54.000 0.056 0.000 0.875 188 D CB 0.338 41.166 40.800 0.046 0.000 0.984 188 D HN 0.095 nan 8.370 nan 0.000 0.508 189 A N 1.302 124.172 122.820 0.082 0.000 1.898 189 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 189 A C 2.221 179.867 177.584 0.103 0.000 1.183 189 A CA 0.459 52.550 52.037 0.091 0.000 0.622 189 A CB -0.568 18.476 19.000 0.074 0.000 0.824 189 A HN 0.153 nan 8.150 nan 0.000 0.444 190 I N -0.145 120.495 120.570 0.116 0.000 2.454 190 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 190 I C 2.358 178.563 176.117 0.146 0.000 1.156 190 I CA 1.624 63.031 61.300 0.177 0.000 1.433 190 I CB -0.492 37.586 38.000 0.131 0.000 1.082 190 I HN 0.533 nan 8.210 nan 0.000 0.432 191 E N 2.361 122.618 120.200 0.095 0.000 2.006 191 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 191 E C 2.339 178.991 176.600 0.087 0.000 0.993 191 E CA 1.161 57.605 56.400 0.072 0.000 0.808 191 E CB -0.182 29.551 29.700 0.055 0.000 0.764 191 E HN 0.511 nan 8.360 nan 0.000 0.449 192 L N 0.628 121.902 121.223 0.085 0.000 2.261 192 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 192 L C 2.481 179.397 176.870 0.077 0.000 1.114 192 L CA 1.028 55.915 54.840 0.077 0.000 0.777 192 L CB -0.410 41.700 42.059 0.085 0.000 0.910 192 L HN 0.288 nan 8.230 nan 0.000 0.440 193 A N 0.215 123.103 122.820 0.114 0.000 1.845 193 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 193 A C 2.074 179.741 177.584 0.139 0.000 1.195 193 A CA 1.625 53.732 52.037 0.115 0.000 0.616 193 A CB -0.648 18.503 19.000 0.253 0.000 0.832 193 A HN 0.444 nan 8.150 nan 0.000 0.443 194 L N -0.863 120.488 121.223 0.214 0.000 2.109 194 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 194 L C 2.378 179.302 176.870 0.089 0.000 1.086 194 L CA 1.452 56.393 54.840 0.169 0.000 0.760 194 L CB -0.396 41.752 42.059 0.148 0.000 0.910 194 L HN 0.375 nan 8.230 nan 0.000 0.437 195 K N -0.363 120.081 120.400 0.074 0.000 2.633 195 K HA -0.106 4.214 4.320 -0.000 0.000 0.193 195 K C 0.928 177.551 176.600 0.038 0.000 1.033 195 K CA 1.019 57.336 56.287 0.050 0.000 0.980 195 K CB 0.052 32.581 32.500 0.048 0.000 0.800 195 K HN 0.292 nan 8.250 nan 0.000 0.493 196 T N -0.624 113.951 114.554 0.036 0.000 3.313 196 T HA 0.123 4.473 4.350 -0.000 0.000 0.266 196 T C 1.414 176.120 174.700 0.009 0.000 0.987 196 T CA -0.269 61.840 62.100 0.014 0.000 1.086 196 T CB -0.016 68.851 68.868 -0.001 0.000 1.159 196 T HN 0.033 nan 8.240 nan 0.000 0.450 197 L N 2.325 123.557 121.223 0.016 0.000 2.079 197 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 197 L C 2.894 179.778 176.870 0.022 0.000 1.081 197 L CA 1.749 56.595 54.840 0.011 0.000 0.752 197 L CB -0.709 41.367 42.059 0.027 0.000 0.896 197 L HN 0.418 nan 8.230 nan 0.000 0.433 198 S N 0.376 116.098 115.700 0.037 0.000 2.363 198 S HA -0.268 4.202 4.470 -0.000 0.000 0.218 198 S C 1.869 176.481 174.600 0.020 0.000 1.035 198 S CA 1.274 59.494 58.200 0.033 0.000 1.043 198 S CB -0.559 62.663 63.200 0.037 0.000 0.986 198 S HN 0.346 nan 8.310 nan 0.000 0.423 199 K N 1.394 121.805 120.400 0.017 0.000 2.173 199 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 199 K C 1.680 178.283 176.600 0.005 0.000 1.046 199 K CA 1.665 57.958 56.287 0.011 0.000 0.929 199 K CB -0.759 31.748 32.500 0.010 0.000 0.720 199 K HN 0.795 nan 8.250 nan 0.000 0.453 200 T N -1.406 113.149 114.554 0.001 0.000 3.258 200 T HA 0.170 4.520 4.350 -0.000 0.000 0.259 200 T C 0.294 174.991 174.700 -0.004 0.000 0.963 200 T CA -0.683 61.414 62.100 -0.005 0.000 0.919 200 T CB 0.263 69.122 68.868 -0.015 0.000 1.110 200 T HN -0.115 nan 8.240 nan 0.000 0.550 201 T N 0.583 115.137 114.554 0.001 0.000 2.855 201 T HA 0.536 4.885 4.350 -0.000 0.000 0.275 201 T C -0.080 174.620 174.700 0.001 0.000 1.022 201 T CA -0.544 61.556 62.100 0.001 0.000 0.977 201 T CB 1.383 70.255 68.868 0.006 0.000 1.559 201 T HN 0.124 nan 8.240 nan 0.000 0.600 202 D N -0.266 120.134 120.400 0.001 0.000 3.081 202 D HA 0.216 4.856 4.640 -0.000 0.000 0.243 202 D C 0.143 176.444 176.300 0.001 0.000 1.388 202 D CA 0.047 54.047 54.000 0.000 0.000 1.245 202 D CB -0.336 40.462 40.800 -0.003 0.000 1.319 202 D HN 0.367 nan 8.370 nan 0.000 0.377 203 S N 0.987 116.687 115.700 0.000 0.000 2.930 203 S HA -0.131 4.339 4.470 -0.000 0.000 0.351 203 S C 1.395 175.998 174.600 0.005 0.000 1.210 203 S CA 0.235 58.436 58.200 0.001 0.000 0.993 203 S CB 0.414 63.614 63.200 -0.000 0.000 0.682 203 S HN 0.163 nan 8.310 nan 0.000 0.484 204 S N 1.829 117.532 115.700 0.005 0.000 2.389 204 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 204 S C 0.817 175.424 174.600 0.011 0.000 1.052 204 S CA 1.362 59.566 58.200 0.007 0.000 1.053 204 S CB -0.172 63.032 63.200 0.007 0.000 0.886 204 S HN 1.025 nan 8.310 nan 0.000 0.456 205 A N -0.160 122.668 122.820 0.013 0.000 2.549 205 A HA 0.666 4.986 4.320 -0.000 0.000 0.297 205 A C -1.305 176.292 177.584 0.023 0.000 1.061 205 A CA -0.716 51.333 52.037 0.020 0.000 0.690 205 A CB 0.980 19.995 19.000 0.024 0.000 1.287 205 A HN 0.165 nan 8.150 nan 0.000 0.402 206 L N 2.670 123.911 121.223 0.031 0.000 2.363 206 L HA 0.426 4.766 4.340 -0.000 0.000 0.286 206 L C 0.698 177.599 176.870 0.052 0.000 1.106 206 L CA 0.537 55.399 54.840 0.038 0.000 0.859 206 L CB -0.011 42.076 42.059 0.047 0.000 1.223 206 L HN 0.736 nan 8.230 nan 0.000 0.446 207 T N 1.131 115.707 114.554 0.036 0.000 2.845 207 T HA 0.194 4.544 4.350 -0.000 0.000 0.288 207 T C 1.206 175.922 174.700 0.026 0.000 0.980 207 T CA -0.082 62.048 62.100 0.050 0.000 1.071 207 T CB 0.564 69.432 68.868 0.000 0.000 0.941 207 T HN 0.563 nan 8.240 nan 0.000 0.487 208 Y N 2.837 123.153 120.300 0.027 0.000 2.069 208 Y HA -0.285 4.265 4.550 -0.000 0.000 0.278 208 Y C 1.881 177.808 175.900 0.045 0.000 1.175 208 Y CA 1.965 60.087 58.100 0.036 0.000 1.134 208 Y CB -1.196 37.277 38.460 0.022 0.000 0.965 208 Y HN 0.695 nan 8.280 nan 0.000 0.498 209 D N 0.689 120.247 120.400 -1.404 0.000 2.417 209 D HA -0.258 4.382 4.640 -0.000 0.000 0.225 209 D C 1.310 177.402 176.300 -0.347 0.000 0.983 209 D CA 1.280 54.704 54.000 -0.960 0.000 0.949 209 D CB -0.572 39.706 40.800 -0.870 0.000 0.879 209 D HN 0.598 nan 8.370 nan 0.000 0.520 210 R N -0.141 120.230 120.500 -0.215 0.000 2.696 210 R HA 0.401 4.741 4.340 -0.000 0.000 0.355 210 R C -0.530 175.762 176.300 -0.013 0.000 1.138 210 R CA -0.208 55.839 56.100 -0.089 0.000 1.059 210 R CB 0.011 30.272 30.300 -0.065 0.000 1.380 210 R HN 0.094 nan 8.270 nan 0.000 0.578 211 L N -0.452 120.784 121.223 0.022 0.000 2.403 211 L HA 0.548 4.888 4.340 -0.000 0.000 0.253 211 L C -0.999 175.944 176.870 0.122 0.000 1.045 211 L CA -0.949 53.960 54.840 0.115 0.000 0.845 211 L CB 2.719 44.934 42.059 0.259 0.000 1.447 211 L HN 0.096 nan 8.230 nan 0.000 0.411 212 E N 0.996 121.275 120.200 0.132 0.000 2.349 212 E HA 0.404 4.754 4.350 -0.000 0.000 0.290 212 E C -1.862 174.718 176.600 -0.034 0.000 0.901 212 E CA -0.336 56.108 56.400 0.073 0.000 0.800 212 E CB 2.344 32.021 29.700 -0.038 0.000 1.303 212 E HN 0.164 nan 8.360 nan 0.000 0.397 213 F N 1.277 121.149 119.950 -0.130 0.000 2.579 213 F HA 0.839 5.365 4.527 -0.000 0.000 0.324 213 F C 0.014 175.561 175.800 -0.422 0.000 1.058 213 F CA -0.503 57.287 58.000 -0.350 0.000 0.944 213 F CB 2.225 40.863 39.000 -0.604 0.000 1.245 213 F HN 0.531 nan 8.300 nan 0.000 0.477 214 A N 0.806 123.421 122.820 -0.342 0.000 2.599 214 A HA 0.740 5.060 4.320 -0.000 0.000 0.294 214 A C -1.045 176.412 177.584 -0.212 0.000 1.055 214 A CA -0.399 51.502 52.037 -0.227 0.000 0.683 214 A CB 1.427 20.366 19.000 -0.101 0.000 1.278 214 A HN 0.900 nan 8.150 nan 0.000 0.412 215 T N -1.325 113.174 114.554 -0.091 0.000 2.843 215 T HA 0.778 5.128 4.350 -0.000 0.000 0.302 215 T C -0.991 173.706 174.700 -0.005 0.000 1.232 215 T CA -0.541 61.535 62.100 -0.039 0.000 1.009 215 T CB 1.243 70.120 68.868 0.015 0.000 1.254 215 T HN 0.769 nan 8.240 nan 0.000 0.504 216 I N 1.492 122.070 120.570 0.012 0.000 2.439 216 I HA 0.499 4.669 4.170 -0.000 0.000 0.285 216 I C -0.168 175.999 176.117 0.084 0.000 1.021 216 I CA -0.840 60.499 61.300 0.064 0.000 1.091 216 I CB 1.707 39.795 38.000 0.146 0.000 1.242 216 I HN 0.543 nan 8.210 nan 0.000 0.439 217 R N 5.533 126.108 120.500 0.125 0.000 2.854 217 R HA 0.791 5.131 4.340 -0.000 0.000 0.271 217 R C -0.952 175.467 176.300 0.198 0.000 0.994 217 R CA -1.143 55.049 56.100 0.153 0.000 0.945 217 R CB 3.102 33.488 30.300 0.143 0.000 1.194 217 R HN 0.423 nan 8.270 nan 0.000 0.476 218 K N -0.025 120.498 120.400 0.206 0.000 2.685 218 K HA 0.517 4.837 4.320 -0.000 0.000 0.290 218 K C -1.476 175.185 176.600 0.102 0.000 1.018 218 K CA -0.532 55.810 56.287 0.091 0.000 0.860 218 K CB 2.225 34.653 32.500 -0.121 0.000 1.498 218 K HN 0.778 nan 8.250 nan 0.000 0.390 219 G N 0.085 108.912 108.800 0.045 0.000 2.588 219 G HA2 0.501 4.461 3.960 -0.000 0.000 0.281 219 G HA3 0.501 4.461 3.960 -0.000 0.000 0.281 219 G C -0.073 174.845 174.900 0.031 0.000 1.223 219 G CA 0.088 45.221 45.100 0.056 0.000 0.871 219 G HN 0.608 nan 8.290 nan 0.000 0.492 220 A N -0.293 122.547 122.820 0.033 0.000 1.897 220 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 220 A C 1.855 179.447 177.584 0.013 0.000 1.181 220 A CA 2.066 54.117 52.037 0.023 0.000 0.620 220 A CB -1.128 17.886 19.000 0.024 0.000 0.821 220 A HN 0.733 nan 8.150 nan 0.000 0.443 221 N N 0.087 118.794 118.700 0.012 0.000 2.025 221 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 221 N C 0.138 175.646 175.510 -0.003 0.000 1.058 221 N CA 1.485 54.536 53.050 0.002 0.000 0.905 221 N CB -0.310 38.177 38.487 -0.000 0.000 1.060 221 N HN 0.366 nan 8.380 nan 0.000 0.577 222 D N -0.212 120.185 120.400 -0.006 0.000 2.342 222 D HA 0.047 4.687 4.640 -0.000 0.000 0.260 222 D C 0.544 176.840 176.300 -0.008 0.000 1.278 222 D CA -0.001 53.994 54.000 -0.008 0.000 0.910 222 D CB 0.608 41.405 40.800 -0.005 0.000 1.079 222 D HN 0.544 nan 8.370 nan 0.000 0.496 223 G N 3.425 112.221 108.800 -0.007 0.000 2.687 223 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.209 223 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.209 223 G C 0.698 175.582 174.900 -0.027 0.000 1.146 223 G CA 0.550 45.645 45.100 -0.008 0.000 0.787 223 G HN 0.405 nan 8.290 nan 0.000 0.532 224 E N -1.635 118.543 120.200 -0.037 0.000 2.440 224 E HA 0.525 4.875 4.350 -0.000 0.000 0.263 224 E C -0.273 176.274 176.600 -0.090 0.000 0.938 224 E CA -0.690 55.669 56.400 -0.069 0.000 0.831 224 E CB 1.821 31.507 29.700 -0.022 0.000 1.456 224 E HN 0.087 nan 8.360 nan 0.000 0.427 225 V N 0.130 119.974 119.914 -0.116 0.000 2.465 225 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 225 V C -0.839 175.305 176.094 0.084 0.000 1.045 225 V CA -0.647 61.608 62.300 -0.074 0.000 0.938 225 V CB 0.655 32.380 31.823 -0.163 0.000 0.986 225 V HN 0.552 nan 8.190 nan 0.000 0.467 226 Y N 4.066 124.365 120.300 -0.002 0.000 2.328 226 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 226 Y C 0.012 175.946 175.900 0.056 0.000 1.008 226 Y CA -0.811 57.304 58.100 0.026 0.000 1.129 226 Y CB 1.644 40.121 38.460 0.028 0.000 1.185 226 Y HN 0.892 nan 8.280 nan 0.000 0.476 227 Q N 5.961 125.448 119.800 -0.521 0.000 2.348 227 Q HA 0.352 4.692 4.340 -0.000 0.000 0.265 227 Q C -1.529 174.126 176.000 -0.574 0.000 0.998 227 Q CA -1.002 54.565 55.803 -0.393 0.000 0.831 227 Q CB 1.048 29.693 28.738 -0.155 0.000 1.251 227 Q HN 0.631 nan 8.270 nan 0.000 0.456 228 K N 4.351 124.524 120.400 -0.379 0.000 2.270 228 K HA 0.493 4.813 4.320 -0.000 0.000 0.255 228 K C -1.376 175.275 176.600 0.086 0.000 0.936 228 K CA -0.407 55.782 56.287 -0.164 0.000 0.809 228 K CB 1.157 33.657 32.500 -0.000 0.000 1.131 228 K HN 0.611 nan 8.250 nan 0.000 0.427 229 I N 5.814 126.463 120.570 0.130 0.000 2.428 229 I HA 0.260 4.430 4.170 -0.000 0.000 0.279 229 I C -0.454 175.853 176.117 0.316 0.000 1.040 229 I CA -1.001 60.399 61.300 0.168 0.000 1.171 229 I CB 0.365 38.400 38.000 0.058 0.000 1.312 229 I HN 0.480 nan 8.210 nan 0.000 0.470 230 F N 5.108 125.089 119.950 0.053 0.000 2.637 230 F HA -0.038 4.489 4.527 -0.000 0.000 0.372 230 F C 1.077 176.909 175.800 0.054 0.000 1.107 230 F CA 0.065 58.102 58.000 0.061 0.000 1.325 230 F CB 0.009 39.065 39.000 0.092 0.000 1.016 230 F HN 0.352 nan 8.300 nan 0.000 0.593 231 K N 4.588 125.087 120.400 0.164 0.000 2.095 231 K HA 0.271 4.591 4.320 -0.000 0.000 0.252 231 K C -1.770 174.905 176.600 0.125 0.000 0.977 231 K CA -1.525 54.826 56.287 0.107 0.000 0.900 231 K CB 0.651 33.175 32.500 0.040 0.000 1.060 231 K HN 0.154 nan 8.250 nan 0.000 0.449 232 P HA -0.290 nan 4.420 nan 0.000 0.218 232 P C 1.128 178.492 177.300 0.106 0.000 1.152 232 P CA 1.381 64.615 63.100 0.224 0.000 0.857 232 P CB 0.277 32.127 31.700 0.250 0.000 0.787 233 Q N 0.566 120.374 119.800 0.014 0.000 1.891 233 Q HA -0.210 4.130 4.340 -0.000 0.000 0.214 233 Q C 2.034 177.983 176.000 -0.085 0.000 0.995 233 Q CA 1.979 57.737 55.803 -0.075 0.000 0.866 233 Q CB -1.209 27.491 28.738 -0.064 0.000 0.931 233 Q HN 0.195 nan 8.270 nan 0.000 0.422 234 E N -0.173 119.974 120.200 -0.088 0.000 2.233 234 E HA -0.266 4.084 4.350 -0.000 0.000 0.210 234 E C 1.992 178.545 176.600 -0.080 0.000 1.046 234 E CA 1.560 57.874 56.400 -0.143 0.000 0.844 234 E CB -0.419 29.101 29.700 -0.299 0.000 0.741 234 E HN 0.447 nan 8.360 nan 0.000 0.465 235 I N 0.647 121.226 120.570 0.015 0.000 2.086 235 I HA -0.285 3.885 4.170 -0.000 0.000 0.233 235 I C 2.578 178.688 176.117 -0.013 0.000 1.060 235 I CA 1.228 62.557 61.300 0.048 0.000 1.326 235 I CB -0.376 37.734 38.000 0.182 0.000 1.067 235 I HN 0.006 nan 8.210 nan 0.000 0.398 236 K N 0.749 121.109 120.400 -0.067 0.000 2.318 236 K HA -0.266 4.054 4.320 -0.000 0.000 0.204 236 K C 1.464 177.978 176.600 -0.143 0.000 1.044 236 K CA 1.888 58.042 56.287 -0.221 0.000 0.932 236 K CB -0.058 32.030 32.500 -0.686 0.000 0.734 236 K HN 0.410 nan 8.250 nan 0.000 0.473 237 D N 0.171 120.499 120.400 -0.119 0.000 2.255 237 D HA -0.103 4.537 4.640 -0.000 0.000 0.224 237 D C 1.789 178.044 176.300 -0.074 0.000 0.997 237 D CA 0.837 54.779 54.000 -0.097 0.000 0.906 237 D CB -0.239 40.500 40.800 -0.101 0.000 1.047 237 D HN 0.156 nan 8.370 nan 0.000 0.458 238 I N 1.432 121.955 120.570 -0.077 0.000 2.623 238 I HA -0.214 3.956 4.170 -0.000 0.000 0.261 238 I C 1.952 178.028 176.117 -0.068 0.000 1.204 238 I CA 0.617 61.876 61.300 -0.069 0.000 1.444 238 I CB -0.064 37.895 38.000 -0.069 0.000 1.094 238 I HN -0.060 nan 8.210 nan 0.000 0.451 239 L N -0.886 120.300 121.223 -0.062 0.000 2.109 239 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 239 L C 2.303 179.162 176.870 -0.018 0.000 1.086 239 L CA 1.522 56.340 54.840 -0.035 0.000 0.760 239 L CB -0.411 41.651 42.059 0.005 0.000 0.910 239 L HN 0.104 nan 8.230 nan 0.000 0.437 240 V N -0.586 119.311 119.914 -0.027 0.000 2.407 240 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 240 V C 2.439 178.521 176.094 -0.019 0.000 1.041 240 V CA 1.576 63.864 62.300 -0.021 0.000 1.040 240 V CB -0.627 31.177 31.823 -0.032 0.000 0.671 240 V HN 0.442 nan 8.190 nan 0.000 0.455 241 K N 0.279 120.663 120.400 -0.027 0.000 2.442 241 K HA -0.208 4.112 4.320 -0.000 0.000 0.200 241 K C 1.844 178.437 176.600 -0.012 0.000 1.045 241 K CA 1.803 58.077 56.287 -0.021 0.000 0.937 241 K CB -0.068 32.416 32.500 -0.026 0.000 0.757 241 K HN 0.792 nan 8.250 nan 0.000 0.474 242 T N -4.430 110.118 114.554 -0.011 0.000 3.555 242 T HA 0.203 4.553 4.350 -0.000 0.000 0.201 242 T C 1.167 175.870 174.700 0.004 0.000 0.850 242 T CA 0.306 62.406 62.100 -0.001 0.000 1.646 242 T CB 0.297 69.165 68.868 0.000 0.000 1.774 242 T HN 0.041 nan 8.240 nan 0.000 0.447 243 G N 0.784 109.589 108.800 0.008 0.000 4.917 243 G HA2 0.560 4.520 3.960 -0.000 0.000 0.244 243 G HA3 0.560 4.520 3.960 -0.000 0.000 0.244 243 G C -0.989 173.919 174.900 0.014 0.000 1.072 243 G CA -0.332 44.775 45.100 0.011 0.000 0.850 243 G HN 0.461 nan 8.290 nan 0.000 0.559 244 I N 0.710 121.287 120.570 0.012 0.000 2.607 244 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 244 I C 0.588 176.711 176.117 0.010 0.000 1.129 244 I CA -0.330 60.980 61.300 0.017 0.000 1.042 244 I CB 2.078 40.095 38.000 0.028 0.000 1.242 244 I HN -0.002 nan 8.210 nan 0.000 0.421 245 T N 0.000 114.561 114.554 0.011 0.000 3.816 245 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 245 T CA 0.000 62.103 62.100 0.006 0.000 1.349 245 T CB 0.000 68.873 68.868 0.008 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658