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 3lpd_1_A DATA FIRST_RESID 2 DATA SEQUENCE APNDQHYREQ WHYFDRYGVK ADKVWDMGFT GQNVVVAVVD TGILHHRDLN DATA SEQUENCE ANVLPGYDFI SNSQISLDGD GRDADPFDEG DWFDNWACGG YPDPRKERSD DATA SEQUENCE SSWHGSHVAG TIAAVTNNRI GVAGVAYGAK VVPVRALGRS GGYDSDISDG DATA SEQUENCE LYWAAGGRIA GIPENRNPAK VINMSLGSDG QcSYNAQTMI DRATRLGALV DATA SEQUENCE VVAAGNENQN ASNTWPTScN NVLSVGATTS RGIRASFSNY GVDVDLAAPG DATA SEQUENCE QDILSTVDSG TRRPVSDAYS FMAGTSMATP HVSGVAALVI SAANSVNKNL DATA SEQUENCE TPAELKDVLV STTSPFNGRL DRALGSGIVD AEAAVNSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.405 177.584 -0.299 0.000 1.274 2 A CA 0.000 51.962 52.037 -0.126 0.000 0.836 2 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 3 P HA 0.291 nan 4.420 nan 0.000 0.270 3 P C 0.441 177.505 177.300 -0.394 0.000 1.223 3 P CA -0.155 62.580 63.100 -0.608 0.000 0.785 3 P CB 0.523 31.700 31.700 -0.872 0.000 0.923 4 N N -0.959 117.565 118.700 -0.293 0.000 2.280 4 N HA -0.016 4.736 4.740 0.021 0.000 0.192 4 N C -0.749 174.676 175.510 -0.142 0.000 1.109 4 N CA -0.031 52.910 53.050 -0.181 0.000 0.855 4 N CB -0.652 37.745 38.487 -0.149 0.000 0.974 4 N HN 0.259 nan 8.380 nan 0.000 0.482 5 D N 0.892 121.201 120.400 -0.152 0.000 2.458 5 D HA -0.038 4.614 4.640 0.021 0.000 0.243 5 D C 1.127 177.376 176.300 -0.085 0.000 1.146 5 D CA 0.004 53.944 54.000 -0.101 0.000 0.877 5 D CB 0.866 41.622 40.800 -0.074 0.000 1.176 5 D HN 0.065 nan 8.370 nan 0.000 0.461 6 Q N 1.400 121.097 119.800 -0.172 0.000 2.142 6 Q HA -0.260 4.092 4.340 0.021 0.000 0.213 6 Q C 0.659 176.395 176.000 -0.441 0.000 1.004 6 Q CA 1.734 57.324 55.803 -0.355 0.000 0.883 6 Q CB 0.077 28.502 28.738 -0.522 0.000 0.939 6 Q HN 0.622 nan 8.270 nan 0.000 0.413 7 H N -1.714 117.320 119.070 -0.060 0.000 2.505 7 H HA 0.032 4.599 4.556 0.017 0.000 0.286 7 H C 0.512 175.852 175.328 0.020 0.000 1.072 7 H CA 0.170 56.190 56.048 -0.047 0.000 1.141 7 H CB 0.015 29.684 29.762 -0.156 0.000 1.550 7 H HN 0.391 nan 8.280 nan 0.000 0.547 8 Y N 2.695 123.017 120.300 0.036 0.000 2.207 8 Y HA -0.331 4.237 4.550 0.030 0.000 0.287 8 Y C 2.649 178.671 175.900 0.203 0.000 1.156 8 Y CA 2.527 60.688 58.100 0.102 0.000 1.182 8 Y CB -0.186 38.316 38.460 0.071 0.000 0.979 8 Y HN 0.199 nan 8.280 nan 0.000 0.521 9 R N 1.166 121.671 120.500 0.009 0.000 2.139 9 R HA -0.193 4.159 4.340 0.021 0.000 0.243 9 R C 1.864 178.276 176.300 0.187 0.000 1.145 9 R CA 2.077 58.198 56.100 0.035 0.000 0.976 9 R CB -1.499 28.849 30.300 0.079 0.000 0.866 9 R HN 0.756 nan 8.270 nan 0.000 0.449 10 E N 0.525 120.809 120.200 0.139 0.000 2.427 10 E HA -0.063 4.299 4.350 0.021 0.000 0.196 10 E C 0.600 177.265 176.600 0.108 0.000 1.028 10 E CA 0.232 56.760 56.400 0.214 0.000 0.864 10 E CB 0.245 30.110 29.700 0.275 0.000 0.813 10 E HN 0.684 nan 8.360 nan 0.000 0.514 11 Q N 1.502 121.175 119.800 -0.211 0.000 3.170 11 Q HA -0.009 4.343 4.340 0.021 0.000 0.346 11 Q C 0.815 176.053 176.000 -1.270 0.000 1.333 11 Q CA -0.356 54.916 55.803 -0.886 0.000 0.958 11 Q CB -0.252 27.853 28.738 -1.056 0.000 1.600 11 Q HN 0.485 nan 8.270 nan 0.000 0.482 12 W N 0.240 121.029 121.300 -0.851 0.000 2.321 12 W HA -0.298 4.286 4.660 -0.127 0.000 0.285 12 W C 0.655 176.658 176.519 -0.860 0.000 1.213 12 W CA 1.693 58.390 57.345 -1.080 0.000 1.205 12 W CB -0.877 28.335 29.460 -0.412 0.000 1.134 12 W HN 0.600 nan 8.180 nan 0.000 0.549 13 H N -2.604 115.487 119.070 -1.631 0.000 2.524 13 H HA -0.062 4.504 4.556 0.016 0.000 0.282 13 H C 1.473 176.533 175.328 -0.446 0.000 1.016 13 H CA 1.464 56.611 56.048 -1.501 0.000 1.270 13 H CB -1.270 27.524 29.762 -1.615 0.000 1.394 13 H HN 0.016 nan 8.280 nan 0.000 0.568 14 Y N 0.208 120.184 120.300 -0.539 0.000 2.420 14 Y HA 0.049 4.603 4.550 0.006 0.000 0.292 14 Y C 1.317 177.185 175.900 -0.053 0.000 1.119 14 Y CA 0.012 58.036 58.100 -0.125 0.000 1.229 14 Y CB -0.204 38.353 38.460 0.161 0.000 1.026 14 Y HN 0.498 nan 8.280 nan 0.000 0.554 15 F N -3.557 116.425 119.950 0.052 0.000 2.815 15 F HA 0.390 4.940 4.527 0.039 0.000 0.328 15 F C 0.414 176.255 175.800 0.069 0.000 0.982 15 F CA -0.789 57.246 58.000 0.058 0.000 1.154 15 F CB -0.233 38.832 39.000 0.108 0.000 0.980 15 F HN -0.353 nan 8.300 nan 0.000 0.603 16 D N 1.373 121.687 120.400 -0.143 0.000 2.393 16 D HA 0.061 4.713 4.640 0.021 0.000 0.246 16 D C 1.691 178.039 176.300 0.079 0.000 1.275 16 D CA 0.159 54.203 54.000 0.074 0.000 0.979 16 D CB 1.567 42.402 40.800 0.059 0.000 1.101 16 D HN -0.033 nan 8.370 nan 0.000 0.505 17 R N 0.340 120.847 120.500 0.011 0.000 2.159 17 R HA -0.242 4.110 4.340 0.021 0.000 0.249 17 R C 1.199 177.309 176.300 -0.317 0.000 1.136 17 R CA 1.902 57.872 56.100 -0.216 0.000 0.951 17 R CB -1.236 28.845 30.300 -0.365 0.000 0.876 17 R HN 0.599 nan 8.270 nan 0.000 0.440 18 Y N -0.441 119.958 120.300 0.164 0.000 2.708 18 Y HA 0.498 5.130 4.550 0.136 0.000 0.287 18 Y C 1.249 177.299 175.900 0.250 0.000 1.145 18 Y CA -0.175 58.039 58.100 0.190 0.000 1.249 18 Y CB 0.039 38.614 38.460 0.191 0.000 1.152 18 Y HN 0.432 nan 8.280 nan 0.000 0.532 19 G N -0.057 108.884 108.800 0.234 0.000 2.535 19 G HA2 0.324 4.296 3.960 0.021 0.000 0.282 19 G HA3 0.324 4.296 3.960 0.021 0.000 0.282 19 G C 0.761 175.673 174.900 0.021 0.000 1.350 19 G CA 0.056 45.179 45.100 0.039 0.000 1.039 19 G HN 0.182 nan 8.290 nan 0.000 0.509 20 V N -3.447 116.467 119.914 -0.001 0.000 3.542 20 V HA 0.327 4.459 4.120 0.021 0.000 0.296 20 V C 0.807 176.886 176.094 -0.025 0.000 1.364 20 V CA 0.287 62.592 62.300 0.010 0.000 1.118 20 V CB -1.034 30.830 31.823 0.068 0.000 0.972 20 V HN 0.776 nan 8.190 nan 0.000 0.430 21 K N 0.252 120.636 120.400 -0.027 0.000 3.035 21 K HA -0.280 4.052 4.320 0.021 0.000 0.262 21 K C 1.336 177.824 176.600 -0.188 0.000 1.024 21 K CA 0.565 56.816 56.287 -0.061 0.000 0.748 21 K CB -1.908 30.566 32.500 -0.044 0.000 1.247 21 K HN 0.805 nan 8.250 nan 0.000 0.482 22 A N 1.609 124.247 122.820 -0.304 0.000 1.933 22 A HA -0.245 4.088 4.320 0.021 0.000 0.218 22 A C 1.984 178.813 177.584 -1.257 0.000 1.175 22 A CA 1.954 53.558 52.037 -0.720 0.000 0.628 22 A CB -0.253 18.286 19.000 -0.768 0.000 0.814 22 A HN 0.642 nan 8.150 nan 0.000 0.444 23 D N 0.378 120.242 120.400 -0.893 0.000 2.158 23 D HA -0.165 4.487 4.640 0.021 0.000 0.197 23 D C 1.737 177.940 176.300 -0.163 0.000 0.995 23 D CA 2.397 56.138 54.000 -0.432 0.000 0.846 23 D CB -0.805 40.035 40.800 0.066 0.000 0.941 23 D HN 0.454 nan 8.370 nan 0.000 0.456 24 K N 0.882 121.198 120.400 -0.141 0.000 2.283 24 K HA 0.087 4.419 4.320 0.021 0.000 0.202 24 K C 2.466 179.049 176.600 -0.028 0.000 1.048 24 K CA 1.195 57.454 56.287 -0.046 0.000 0.948 24 K CB -0.937 31.545 32.500 -0.030 0.000 0.742 24 K HN 0.242 nan 8.250 nan 0.000 0.458 25 V N -0.966 118.883 119.914 -0.108 0.000 2.500 25 V HA -0.132 4.000 4.120 0.021 0.000 0.243 25 V C 2.296 178.477 176.094 0.145 0.000 1.039 25 V CA 0.753 63.064 62.300 0.017 0.000 1.053 25 V CB -0.650 31.160 31.823 -0.022 0.000 0.695 25 V HN 0.739 nan 8.190 nan 0.000 0.463 26 W N 0.609 121.957 121.300 0.079 0.000 2.342 26 W HA -0.146 4.539 4.660 0.042 0.000 0.297 26 W C 2.161 178.688 176.519 0.013 0.000 1.213 26 W CA 1.115 58.492 57.345 0.053 0.000 1.251 26 W CB -1.362 28.178 29.460 0.134 0.000 1.136 26 W HN 0.356 nan 8.180 nan 0.000 0.526 27 D N -0.190 120.343 120.400 0.223 0.000 2.190 27 D HA -0.186 4.467 4.640 0.021 0.000 0.200 27 D C 2.096 178.422 176.300 0.043 0.000 0.992 27 D CA 1.628 55.693 54.000 0.109 0.000 0.854 27 D CB -0.499 40.348 40.800 0.078 0.000 0.936 27 D HN 0.186 nan 8.370 nan 0.000 0.462 28 M N -1.766 117.857 119.600 0.038 0.000 2.541 28 M HA 0.177 4.669 4.480 0.021 0.000 0.252 28 M C 1.304 177.384 176.300 -0.365 0.000 1.125 28 M CA 0.769 56.036 55.300 -0.056 0.000 1.091 28 M CB 0.772 33.457 32.600 0.141 0.000 1.420 28 M HN 0.102 nan 8.290 nan 0.000 0.486 29 G N 0.678 109.313 108.800 -0.275 0.000 2.163 29 G HA2 -0.206 3.766 3.960 0.021 0.000 0.213 29 G HA3 -0.206 3.766 3.960 0.021 0.000 0.213 29 G C -0.285 174.331 174.900 -0.473 0.000 0.991 29 G CA -0.674 44.198 45.100 -0.381 0.000 0.653 29 G HN 0.347 nan 8.290 nan 0.000 0.518 30 F N 1.466 121.442 119.950 0.044 0.000 2.415 30 F HA 0.614 5.151 4.527 0.016 0.000 0.348 30 F C 1.232 177.051 175.800 0.031 0.000 1.119 30 F CA 0.010 58.018 58.000 0.014 0.000 1.069 30 F CB 2.054 41.058 39.000 0.007 0.000 1.124 30 F HN 0.119 nan 8.300 nan 0.000 0.472 31 T N -1.765 112.822 114.554 0.055 0.000 3.209 31 T HA 0.404 4.767 4.350 0.021 0.000 0.295 31 T C 0.995 175.596 174.700 -0.165 0.000 0.977 31 T CA 0.085 62.053 62.100 -0.220 0.000 0.922 31 T CB 0.044 68.447 68.868 -0.774 0.000 1.152 31 T HN 1.161 nan 8.240 nan 0.000 0.527 32 G N 1.791 110.581 108.800 -0.016 0.000 2.149 32 G HA2 -0.241 3.731 3.960 0.021 0.000 0.235 32 G HA3 -0.241 3.731 3.960 0.021 0.000 0.235 32 G C -0.229 174.657 174.900 -0.023 0.000 1.018 32 G CA -0.213 44.879 45.100 -0.013 0.000 0.728 32 G HN 0.724 nan 8.290 nan 0.000 0.508 33 Q N -0.324 119.465 119.800 -0.019 0.000 2.304 33 Q HA 0.396 4.748 4.340 0.021 0.000 0.301 33 Q C 1.155 177.155 176.000 0.000 0.000 1.063 33 Q CA 1.077 56.871 55.803 -0.015 0.000 0.947 33 Q CB 0.028 28.762 28.738 -0.006 0.000 1.201 33 Q HN 0.636 nan 8.270 nan 0.000 0.389 34 N N -1.433 117.265 118.700 -0.005 0.000 2.741 34 N HA -0.183 4.569 4.740 0.021 0.000 0.251 34 N C -1.270 174.237 175.510 -0.006 0.000 1.112 34 N CA 0.387 53.435 53.050 -0.003 0.000 0.750 34 N CB -1.098 37.390 38.487 0.000 0.000 1.119 34 N HN 0.224 nan 8.380 nan 0.000 0.561 35 V N 0.619 120.529 119.914 -0.007 0.000 2.547 35 V HA 0.595 4.727 4.120 0.021 0.000 0.299 35 V C 0.453 176.544 176.094 -0.005 0.000 1.040 35 V CA -0.765 61.530 62.300 -0.008 0.000 0.913 35 V CB 2.123 33.941 31.823 -0.008 0.000 0.992 35 V HN -0.071 nan 8.190 nan 0.000 0.449 36 V N 4.612 124.522 119.914 -0.007 0.000 2.448 36 V HA 0.512 4.645 4.120 0.021 0.000 0.295 36 V C -0.402 175.694 176.094 0.003 0.000 1.025 36 V CA -0.527 61.772 62.300 -0.002 0.000 0.859 36 V CB 1.958 33.772 31.823 -0.015 0.000 0.988 36 V HN 0.611 nan 8.190 nan 0.000 0.431 37 V N 4.024 123.949 119.914 0.017 0.000 2.448 37 V HA 0.760 4.892 4.120 0.021 0.000 0.295 37 V C 0.382 176.503 176.094 0.044 0.000 1.025 37 V CA -0.594 61.721 62.300 0.025 0.000 0.859 37 V CB 1.762 33.601 31.823 0.026 0.000 0.988 37 V HN 0.976 nan 8.190 nan 0.000 0.431 38 A N 4.602 127.451 122.820 0.049 0.000 2.310 38 A HA 0.778 5.110 4.320 0.021 0.000 0.299 38 A C -0.511 177.125 177.584 0.086 0.000 1.147 38 A CA -0.432 51.656 52.037 0.084 0.000 0.818 38 A CB 1.108 20.165 19.000 0.094 0.000 1.096 38 A HN 0.702 nan 8.150 nan 0.000 0.495 39 V N 3.778 123.756 119.914 0.107 0.000 2.326 39 V HA 0.234 4.366 4.120 0.021 0.000 0.281 39 V C -0.306 175.856 176.094 0.114 0.000 1.015 39 V CA -0.440 61.917 62.300 0.095 0.000 0.823 39 V CB 1.287 33.161 31.823 0.085 0.000 1.009 39 V HN 0.605 nan 8.190 nan 0.000 0.436 40 V N 5.332 125.304 119.914 0.096 0.000 2.353 40 V HA 0.491 4.623 4.120 0.021 0.000 0.264 40 V C 0.076 176.225 176.094 0.091 0.000 1.049 40 V CA 0.354 62.710 62.300 0.094 0.000 0.896 40 V CB 0.668 32.532 31.823 0.069 0.000 1.025 40 V HN 0.964 nan 8.190 nan 0.000 0.475 41 D N 2.331 122.794 120.400 0.106 0.000 3.734 41 D HA 0.079 4.732 4.640 0.021 0.000 0.350 41 D C 1.088 177.447 176.300 0.099 0.000 1.511 41 D CA 0.418 54.492 54.000 0.122 0.000 0.956 41 D CB 1.666 42.562 40.800 0.160 0.000 1.470 41 D HN 0.423 nan 8.370 nan 0.000 0.598 42 T N -0.912 113.708 114.554 0.109 0.000 3.148 42 T HA 0.464 4.826 4.350 0.021 0.000 0.253 42 T C 1.056 175.786 174.700 0.050 0.000 1.134 42 T CA 1.192 63.326 62.100 0.056 0.000 1.051 42 T CB -0.080 68.813 68.868 0.041 0.000 0.959 42 T HN 0.871 nan 8.240 nan 0.000 0.525 43 G N 0.664 109.510 108.800 0.077 0.000 2.582 43 G HA2 0.099 4.072 3.960 0.021 0.000 0.222 43 G HA3 0.099 4.072 3.960 0.021 0.000 0.222 43 G C -1.252 173.683 174.900 0.059 0.000 1.311 43 G CA -0.419 44.721 45.100 0.067 0.000 0.915 43 G HN 0.608 nan 8.290 nan 0.000 0.528 44 I N -0.171 120.420 120.570 0.034 0.000 2.689 44 I HA 0.732 4.914 4.170 0.021 0.000 0.299 44 I C 0.237 176.310 176.117 -0.073 0.000 1.059 44 I CA -1.060 60.264 61.300 0.041 0.000 1.055 44 I CB 1.680 39.754 38.000 0.122 0.000 1.243 44 I HN 0.686 nan 8.210 nan 0.000 0.425 45 L N 5.792 126.983 121.223 -0.053 0.000 2.421 45 L HA 0.341 4.693 4.340 0.021 0.000 0.263 45 L C -0.268 176.709 176.870 0.178 0.000 1.122 45 L CA -0.523 54.255 54.840 -0.103 0.000 0.804 45 L CB 0.541 42.526 42.059 -0.125 0.000 1.150 45 L HN 0.548 nan 8.230 nan 0.000 0.457 46 H N 1.176 120.437 119.070 0.317 0.000 2.923 46 H HA 0.135 4.703 4.556 0.020 0.000 0.251 46 H C -0.637 174.758 175.328 0.111 0.000 1.741 46 H CA -0.329 55.844 56.048 0.207 0.000 1.387 46 H CB -0.222 29.641 29.762 0.168 0.000 1.740 46 H HN 0.300 nan 8.280 nan 0.000 0.544 47 H N 2.127 121.263 119.070 0.110 0.000 2.466 47 H HA 0.146 4.715 4.556 0.022 0.000 0.338 47 H C 1.006 176.349 175.328 0.024 0.000 1.091 47 H CA -0.649 55.401 56.048 0.003 0.000 1.207 47 H CB 0.985 30.709 29.762 -0.063 0.000 1.466 47 H HN 0.501 nan 8.280 nan 0.000 0.493 48 R N 2.116 122.682 120.500 0.109 0.000 2.200 48 R HA -0.135 4.217 4.340 0.021 0.000 0.234 48 R C 0.397 176.842 176.300 0.242 0.000 1.127 48 R CA 1.638 57.821 56.100 0.138 0.000 0.989 48 R CB 0.244 30.576 30.300 0.053 0.000 0.869 48 R HN 0.502 nan 8.270 nan 0.000 0.459 49 D N -1.238 119.457 120.400 0.492 0.000 2.349 49 D HA 0.097 4.749 4.640 0.021 0.000 0.214 49 D C 0.962 177.313 176.300 0.085 0.000 1.063 49 D CA 0.284 54.445 54.000 0.267 0.000 0.847 49 D CB 0.523 41.538 40.800 0.358 0.000 0.933 49 D HN 0.204 nan 8.370 nan 0.000 0.513 50 L N -0.889 120.390 121.223 0.093 0.000 2.600 50 L HA 0.145 4.497 4.340 0.021 0.000 0.213 50 L C 1.799 178.720 176.870 0.086 0.000 1.045 50 L CA -0.183 54.686 54.840 0.050 0.000 0.863 50 L CB -0.261 41.811 42.059 0.023 0.000 1.189 50 L HN -0.171 nan 8.230 nan 0.000 0.484 51 N N 1.615 120.384 118.700 0.115 0.000 2.122 51 N HA -0.278 4.474 4.740 0.021 0.000 0.199 51 N C 1.663 177.212 175.510 0.065 0.000 1.007 51 N CA 2.163 55.269 53.050 0.094 0.000 0.892 51 N CB -0.316 38.214 38.487 0.071 0.000 1.050 51 N HN 0.391 nan 8.380 nan 0.000 0.468 52 A N -0.153 122.700 122.820 0.055 0.000 2.119 52 A HA 0.028 4.360 4.320 0.021 0.000 0.217 52 A C 1.402 179.011 177.584 0.042 0.000 1.153 52 A CA 0.892 52.953 52.037 0.040 0.000 0.692 52 A CB -0.014 19.005 19.000 0.032 0.000 0.799 52 A HN 0.224 nan 8.150 nan 0.000 0.458 53 N N -0.750 117.980 118.700 0.051 0.000 2.203 53 N HA 0.187 4.939 4.740 0.021 0.000 0.207 53 N C -0.664 174.881 175.510 0.058 0.000 1.130 53 N CA 0.197 53.277 53.050 0.050 0.000 0.861 53 N CB 0.955 39.472 38.487 0.050 0.000 1.005 53 N HN 0.143 nan 8.380 nan 0.000 0.507 54 V N 1.944 121.900 119.914 0.070 0.000 2.398 54 V HA 0.389 4.521 4.120 0.021 0.000 0.286 54 V C 0.325 176.472 176.094 0.089 0.000 1.026 54 V CA -0.688 61.665 62.300 0.089 0.000 0.868 54 V CB 1.708 33.599 31.823 0.114 0.000 0.982 54 V HN 0.024 nan 8.190 nan 0.000 0.443 55 L N 5.907 127.189 121.223 0.097 0.000 2.400 55 L HA 0.526 4.878 4.340 0.021 0.000 0.264 55 L C -2.164 174.789 176.870 0.139 0.000 1.061 55 L CA -1.967 52.933 54.840 0.099 0.000 0.799 55 L CB 1.154 43.263 42.059 0.084 0.000 1.240 55 L HN 0.396 nan 8.230 nan 0.000 0.461 56 P HA 0.097 nan 4.420 nan 0.000 0.266 56 P C -0.418 177.059 177.300 0.295 0.000 1.195 56 P CA 0.128 63.345 63.100 0.195 0.000 0.768 56 P CB 0.779 32.589 31.700 0.183 0.000 0.838 57 G N 0.912 109.908 108.800 0.327 0.000 3.252 57 G HA2 0.619 4.592 3.960 0.021 0.000 0.181 57 G HA3 0.619 4.592 3.960 0.021 0.000 0.181 57 G C -1.928 173.206 174.900 0.391 0.000 1.187 57 G CA -0.292 45.079 45.100 0.452 0.000 0.886 57 G HN 0.425 nan 8.290 nan 0.000 0.615 58 Y N -0.723 119.594 120.300 0.028 0.000 2.565 58 Y HA 0.414 4.976 4.550 0.020 0.000 0.330 58 Y C -1.851 173.949 175.900 -0.168 0.000 1.150 58 Y CA -0.917 57.000 58.100 -0.305 0.000 1.055 58 Y CB 2.450 40.285 38.460 -1.042 0.000 1.337 58 Y HN 0.499 nan 8.280 nan 0.000 0.457 59 D N 3.625 123.723 120.400 -0.503 0.000 2.373 59 D HA 0.206 4.859 4.640 0.021 0.000 0.227 59 D C -0.375 175.806 176.300 -0.199 0.000 1.091 59 D CA 0.066 53.938 54.000 -0.213 0.000 0.840 59 D CB 0.506 41.161 40.800 -0.241 0.000 1.060 59 D HN 0.504 nan 8.370 nan 0.000 0.502 60 F N 2.579 122.547 119.950 0.031 0.000 2.727 60 F HA 0.300 4.840 4.527 0.021 0.000 0.302 60 F C 1.050 176.870 175.800 0.034 0.000 1.097 60 F CA -0.299 57.742 58.000 0.067 0.000 1.330 60 F CB 0.228 39.267 39.000 0.065 0.000 1.084 60 F HN 0.244 nan 8.300 nan 0.000 0.578 61 I N 0.098 120.731 120.570 0.104 0.000 2.505 61 I HA -0.030 4.152 4.170 0.021 0.000 0.287 61 I C 1.133 177.255 176.117 0.008 0.000 1.104 61 I CA 0.241 61.554 61.300 0.022 0.000 1.387 61 I CB 0.925 38.898 38.000 -0.044 0.000 1.404 61 I HN 0.029 nan 8.210 nan 0.000 0.528 62 S N 3.884 119.607 115.700 0.038 0.000 2.404 62 S HA -0.028 4.454 4.470 0.021 0.000 0.223 62 S C 0.978 175.615 174.600 0.061 0.000 1.040 62 S CA 0.213 58.462 58.200 0.082 0.000 0.957 62 S CB -0.103 63.206 63.200 0.182 0.000 0.826 62 S HN 0.687 nan 8.310 nan 0.000 0.491 63 N N 2.395 121.109 118.700 0.023 0.000 2.431 63 N HA 0.040 4.792 4.740 0.021 0.000 0.265 63 N C 0.856 176.334 175.510 -0.053 0.000 1.184 63 N CA 0.171 53.223 53.050 0.003 0.000 0.943 63 N CB 1.137 39.596 38.487 -0.047 0.000 1.080 63 N HN 0.276 nan 8.380 nan 0.000 0.477 64 S N 2.815 118.502 115.700 -0.022 0.000 2.561 64 S HA -0.033 4.450 4.470 0.021 0.000 0.225 64 S C 1.062 175.633 174.600 -0.049 0.000 0.977 64 S CA 0.582 58.763 58.200 -0.032 0.000 0.926 64 S CB 0.044 63.236 63.200 -0.014 0.000 0.769 64 S HN 0.689 nan 8.310 nan 0.000 0.533 65 Q N -0.206 119.559 119.800 -0.058 0.000 2.392 65 Q HA 0.377 4.729 4.340 0.021 0.000 0.203 65 Q C 1.418 177.342 176.000 -0.127 0.000 0.917 65 Q CA 0.275 56.030 55.803 -0.079 0.000 0.939 65 Q CB 0.078 28.780 28.738 -0.059 0.000 1.063 65 Q HN 0.628 nan 8.270 nan 0.000 0.516 66 I N -0.410 120.073 120.570 -0.146 0.000 2.729 66 I HA -0.142 4.040 4.170 0.021 0.000 0.256 66 I C 2.410 178.437 176.117 -0.150 0.000 1.115 66 I CA 0.714 61.902 61.300 -0.187 0.000 1.446 66 I CB -0.037 37.801 38.000 -0.270 0.000 1.176 66 I HN 0.133 nan 8.210 nan 0.000 0.446 67 S N 1.784 117.414 115.700 -0.116 0.000 2.368 67 S HA -0.164 4.318 4.470 0.021 0.000 0.225 67 S C 1.509 176.078 174.600 -0.052 0.000 1.030 67 S CA 0.760 58.915 58.200 -0.075 0.000 0.999 67 S CB -0.569 62.598 63.200 -0.056 0.000 0.844 67 S HN 0.420 nan 8.310 nan 0.000 0.459 68 L N 1.252 122.444 121.223 -0.053 0.000 4.040 68 L HA -0.184 4.169 4.340 0.021 0.000 0.410 68 L C 0.134 177.021 176.870 0.029 0.000 1.187 68 L CA 0.748 55.573 54.840 -0.025 0.000 0.956 68 L CB -1.849 40.179 42.059 -0.051 0.000 2.022 68 L HN 0.660 nan 8.230 nan 0.000 0.897 69 D N -1.366 119.046 120.400 0.021 0.000 2.527 69 D HA 0.304 4.956 4.640 0.021 0.000 0.224 69 D C 1.290 177.601 176.300 0.019 0.000 1.217 69 D CA 0.647 54.671 54.000 0.041 0.000 0.819 69 D CB 0.693 41.524 40.800 0.052 0.000 1.061 69 D HN 0.329 nan 8.370 nan 0.000 0.515 70 G N 1.023 109.827 108.800 0.008 0.000 2.175 70 G HA2 -0.201 3.772 3.960 0.021 0.000 0.244 70 G HA3 -0.201 3.772 3.960 0.021 0.000 0.244 70 G C -0.305 174.592 174.900 -0.004 0.000 0.982 70 G CA 0.375 45.478 45.100 0.004 0.000 0.641 70 G HN 0.770 nan 8.290 nan 0.000 0.527 71 D N -1.126 119.266 120.400 -0.013 0.000 2.643 71 D HA 0.645 5.297 4.640 0.021 0.000 0.283 71 D C 0.967 177.252 176.300 -0.025 0.000 1.242 71 D CA 0.230 54.220 54.000 -0.017 0.000 0.863 71 D CB 0.477 41.264 40.800 -0.022 0.000 1.382 71 D HN 0.711 nan 8.370 nan 0.000 0.444 72 G N -0.680 108.109 108.800 -0.018 0.000 2.679 72 G HA2 0.234 4.206 3.960 0.021 0.000 0.202 72 G HA3 0.234 4.206 3.960 0.021 0.000 0.202 72 G C -0.178 174.694 174.900 -0.046 0.000 1.566 72 G CA -0.831 44.259 45.100 -0.015 0.000 1.074 72 G HN 0.497 nan 8.290 nan 0.000 0.564 73 R N 1.526 122.004 120.500 -0.036 0.000 2.538 73 R HA 0.205 4.558 4.340 0.021 0.000 0.282 73 R C -0.330 175.872 176.300 -0.162 0.000 1.009 73 R CA 0.821 56.870 56.100 -0.086 0.000 1.063 73 R CB 0.074 30.366 30.300 -0.014 0.000 0.945 73 R HN 0.777 nan 8.270 nan 0.000 0.414 74 D N 0.665 120.809 120.400 -0.425 0.000 2.643 74 D HA 0.177 4.829 4.640 0.021 0.000 0.283 74 D C -0.500 175.129 176.300 -1.119 0.000 1.242 74 D CA -0.752 52.941 54.000 -0.511 0.000 0.863 74 D CB 1.393 42.030 40.800 -0.271 0.000 1.382 74 D HN 0.365 nan 8.370 nan 0.000 0.444 75 A N -0.355 122.020 122.820 -0.740 0.000 2.251 75 A HA 0.103 4.435 4.320 0.021 0.000 0.209 75 A C 0.338 177.715 177.584 -0.344 0.000 1.187 75 A CA 0.312 51.938 52.037 -0.686 0.000 0.823 75 A CB -0.300 18.597 19.000 -0.171 0.000 0.846 75 A HN 0.427 nan 8.150 nan 0.000 0.486 76 D N 0.254 120.492 120.400 -0.270 0.000 2.427 76 D HA 0.293 4.945 4.640 0.021 0.000 0.226 76 D C -2.159 174.123 176.300 -0.030 0.000 1.076 76 D CA -2.100 51.857 54.000 -0.072 0.000 0.849 76 D CB 1.655 42.447 40.800 -0.013 0.000 1.052 76 D HN 0.047 nan 8.370 nan 0.000 0.515 77 P HA 0.045 nan 4.420 nan 0.000 0.255 77 P C 0.325 177.707 177.300 0.136 0.000 1.301 77 P CA -0.492 62.655 63.100 0.077 0.000 0.817 77 P CB -0.439 31.334 31.700 0.121 0.000 1.259 78 F N 2.696 122.645 119.950 -0.002 0.000 2.604 78 F HA -0.035 4.504 4.527 0.021 0.000 0.393 78 F C 0.797 176.599 175.800 0.004 0.000 1.043 78 F CA 0.013 57.981 58.000 -0.054 0.000 1.227 78 F CB -0.047 38.885 39.000 -0.114 0.000 1.016 78 F HN -0.162 nan 8.300 nan 0.000 0.556 79 D N 6.267 126.354 120.400 -0.520 0.000 2.359 79 D HA -0.005 4.647 4.640 0.021 0.000 0.250 79 D C 0.980 177.002 176.300 -0.463 0.000 1.264 79 D CA 0.107 53.908 54.000 -0.331 0.000 0.911 79 D CB 0.481 41.227 40.800 -0.089 0.000 1.056 79 D HN 0.550 nan 8.370 nan 0.000 0.499 80 E N 2.469 122.591 120.200 -0.131 0.000 2.265 80 E HA 0.028 4.391 4.350 0.021 0.000 0.196 80 E C 1.036 177.746 176.600 0.183 0.000 0.996 80 E CA 0.817 57.269 56.400 0.086 0.000 0.832 80 E CB -0.174 29.608 29.700 0.136 0.000 0.756 80 E HN 0.721 nan 8.360 nan 0.000 0.491 81 G N 2.748 111.583 108.800 0.059 0.000 3.367 81 G HA2 -0.088 3.884 3.960 0.021 0.000 0.686 81 G HA3 -0.088 3.884 3.960 0.021 0.000 0.686 81 G C -0.478 174.354 174.900 -0.113 0.000 1.146 81 G CA -0.165 44.830 45.100 -0.175 0.000 0.913 81 G HN 0.156 nan 8.290 nan 0.000 0.554 82 D N 1.037 121.291 120.400 -0.243 0.000 2.395 82 D HA 0.094 4.747 4.640 0.021 0.000 0.226 82 D C 1.332 177.574 176.300 -0.097 0.000 1.146 82 D CA -0.380 53.511 54.000 -0.180 0.000 0.830 82 D CB -0.209 40.494 40.800 -0.163 0.000 0.958 82 D HN 0.789 nan 8.370 nan 0.000 0.501 83 W N 1.808 123.011 121.300 -0.161 0.000 2.253 83 W HA 0.316 4.987 4.660 0.020 0.000 0.348 83 W C -0.877 175.696 176.519 0.089 0.000 1.267 83 W CA -0.741 56.541 57.345 -0.105 0.000 1.298 83 W CB -0.480 28.889 29.460 -0.152 0.000 1.181 83 W HN -0.012 nan 8.180 nan 0.000 0.585 84 F N 0.018 119.953 119.950 -0.024 0.000 2.641 84 F HA 0.541 5.080 4.527 0.020 0.000 0.308 84 F C -1.628 174.215 175.800 0.071 0.000 1.105 84 F CA -1.328 56.530 58.000 -0.237 0.000 0.964 84 F CB 1.216 40.052 39.000 -0.272 0.000 1.294 84 F HN 0.170 nan 8.300 nan 0.000 0.442 85 D N 0.584 121.078 120.400 0.156 0.000 2.392 85 D HA 0.308 4.960 4.640 0.021 0.000 0.246 85 D C -0.463 175.890 176.300 0.089 0.000 1.013 85 D CA -0.232 53.828 54.000 0.101 0.000 0.993 85 D CB 1.066 42.007 40.800 0.234 0.000 1.219 85 D HN 0.787 nan 8.370 nan 0.000 0.538 86 N N 1.109 119.780 118.700 -0.047 0.000 2.707 86 N HA -0.212 4.540 4.740 0.021 0.000 0.253 86 N C -0.637 175.065 175.510 0.319 0.000 0.998 86 N CA 0.483 53.564 53.050 0.051 0.000 0.751 86 N CB -0.560 38.022 38.487 0.159 0.000 0.920 86 N HN 0.554 nan 8.380 nan 0.000 0.539 87 W N -3.678 117.774 121.300 0.254 0.000 4.849 87 W HA -0.332 4.340 4.660 0.021 0.000 0.358 87 W C 1.356 177.959 176.519 0.142 0.000 1.331 87 W CA 0.447 57.943 57.345 0.251 0.000 0.844 87 W CB -2.329 27.278 29.460 0.245 0.000 2.434 87 W HN 0.533 nan 8.180 nan 0.000 1.458 88 A N -1.098 121.899 122.820 0.296 0.000 2.067 88 A HA -0.050 4.282 4.320 0.021 0.000 0.219 88 A C 1.666 179.162 177.584 -0.145 0.000 1.158 88 A CA 1.844 53.921 52.037 0.067 0.000 0.661 88 A CB -0.345 18.679 19.000 0.040 0.000 0.801 88 A HN 0.423 nan 8.150 nan 0.000 0.452 89 C N -2.046 117.034 119.300 -0.367 0.000 3.392 89 C HA 0.468 4.941 4.460 0.021 0.000 0.301 89 C C 1.468 176.342 174.990 -0.193 0.000 1.354 89 C CA -0.565 58.172 59.018 -0.469 0.000 1.732 89 C CB -0.642 26.483 27.740 -1.025 0.000 2.269 89 C HN 0.592 nan 8.230 nan 0.000 0.673 90 G N 0.114 108.940 108.800 0.042 0.000 2.462 90 G HA2 0.498 4.470 3.960 0.021 0.000 0.319 90 G HA3 0.498 4.470 3.960 0.021 0.000 0.319 90 G C 0.011 175.072 174.900 0.270 0.000 1.171 90 G CA -0.066 45.188 45.100 0.257 0.000 0.920 90 G HN 0.371 nan 8.290 nan 0.000 0.499 91 G N -0.363 108.581 108.800 0.239 0.000 2.915 91 G HA2 0.363 4.335 3.960 0.021 0.000 0.298 91 G HA3 0.363 4.335 3.960 0.021 0.000 0.298 91 G C -0.121 174.811 174.900 0.053 0.000 0.837 91 G CA -0.440 44.737 45.100 0.128 0.000 1.752 91 G HN 0.601 nan 8.290 nan 0.000 0.526 92 Y N 4.096 124.216 120.300 -0.300 0.000 2.810 92 Y HA 0.227 4.789 4.550 0.020 0.000 0.332 92 Y C -1.051 174.552 175.900 -0.495 0.000 1.243 92 Y CA -1.192 56.352 58.100 -0.926 0.000 1.537 92 Y CB 1.198 39.090 38.460 -0.947 0.000 1.265 92 Y HN 0.393 nan 8.280 nan 0.000 0.572 93 P HA 0.145 nan 4.420 nan 0.000 0.262 93 P C -1.160 175.877 177.300 -0.438 0.000 1.651 93 P CA -0.165 62.047 63.100 -1.480 0.000 1.119 93 P CB -0.047 30.842 31.700 -1.352 0.000 1.552 94 D N 2.104 122.459 120.400 -0.074 0.000 2.412 94 D HA 0.020 4.672 4.640 0.021 0.000 0.257 94 D C -1.244 175.349 176.300 0.488 0.000 1.217 94 D CA -1.301 52.813 54.000 0.190 0.000 0.897 94 D CB 1.085 41.984 40.800 0.165 0.000 1.132 94 D HN 0.057 nan 8.370 nan 0.000 0.493 95 P HA -0.125 nan 4.420 nan 0.000 0.218 95 P C 1.257 178.613 177.300 0.093 0.000 1.149 95 P CA 1.132 64.367 63.100 0.225 0.000 0.817 95 P CB 0.124 31.898 31.700 0.123 0.000 0.785 96 R N 0.185 120.746 120.500 0.102 0.000 2.235 96 R HA 0.081 4.433 4.340 0.021 0.000 0.213 96 R C 2.107 178.454 176.300 0.078 0.000 1.059 96 R CA 1.906 58.040 56.100 0.057 0.000 0.997 96 R CB -1.908 28.425 30.300 0.056 0.000 0.884 96 R HN 0.405 nan 8.270 nan 0.000 0.462 97 K N 0.863 121.366 120.400 0.172 0.000 2.358 97 K HA 0.209 4.542 4.320 0.021 0.000 0.197 97 K C 1.604 178.278 176.600 0.124 0.000 1.025 97 K CA 0.604 57.040 56.287 0.249 0.000 1.104 97 K CB -0.034 32.680 32.500 0.356 0.000 0.855 97 K HN 0.672 nan 8.250 nan 0.000 0.531 98 E N 1.154 121.161 120.200 -0.323 0.000 2.051 98 E HA -0.147 4.216 4.350 0.021 0.000 0.192 98 E C 0.325 176.551 176.600 -0.624 0.000 0.991 98 E CA 1.239 56.949 56.400 -1.151 0.000 0.799 98 E CB 0.118 29.071 29.700 -1.245 0.000 0.748 98 E HN 0.681 nan 8.360 nan 0.000 0.449 99 R N -1.000 119.172 120.500 -0.546 0.000 2.594 99 R HA 0.473 4.826 4.340 0.021 0.000 0.265 99 R C -1.570 174.259 176.300 -0.785 0.000 1.070 99 R CA -0.724 54.908 56.100 -0.780 0.000 0.909 99 R CB 1.632 31.654 30.300 -0.464 0.000 1.243 99 R HN -0.173 nan 8.270 nan 0.000 0.455 100 S N 1.577 116.594 115.700 -1.138 0.000 2.538 100 S HA 0.310 4.793 4.470 0.021 0.000 0.288 100 S C -1.011 173.386 174.600 -0.339 0.000 1.108 100 S CA -0.889 56.971 58.200 -0.568 0.000 0.971 100 S CB 1.631 64.606 63.200 -0.375 0.000 1.041 100 S HN 0.569 nan 8.310 nan 0.000 0.483 101 D N 1.855 122.142 120.400 -0.188 0.000 2.362 101 D HA 0.115 4.767 4.640 0.021 0.000 0.238 101 D C 0.255 176.469 176.300 -0.144 0.000 1.212 101 D CA 0.335 54.269 54.000 -0.110 0.000 0.902 101 D CB 0.353 41.102 40.800 -0.084 0.000 1.180 101 D HN 0.354 nan 8.370 nan 0.000 0.445 102 S N -0.191 115.378 115.700 -0.219 0.000 2.549 102 S HA 0.034 4.517 4.470 0.021 0.000 0.286 102 S C 1.500 175.654 174.600 -0.742 0.000 1.314 102 S CA -0.263 57.588 58.200 -0.582 0.000 1.062 102 S CB 0.694 63.203 63.200 -1.150 0.000 0.865 102 S HN 0.513 nan 8.310 nan 0.000 0.498 103 S N 2.362 117.724 115.700 -0.564 0.000 2.425 103 S HA -0.079 4.403 4.470 0.021 0.000 0.225 103 S C 0.501 174.990 174.600 -0.184 0.000 1.024 103 S CA 0.188 58.216 58.200 -0.287 0.000 0.951 103 S CB -0.928 62.206 63.200 -0.111 0.000 0.796 103 S HN 0.921 nan 8.310 nan 0.000 0.498 104 W N 1.311 122.643 121.300 0.054 0.000 5.692 104 W HA -0.255 4.417 4.660 0.018 0.000 0.371 104 W C 1.194 177.764 176.519 0.085 0.000 1.354 104 W CA 0.435 57.803 57.345 0.038 0.000 0.955 104 W CB -2.672 26.800 29.460 0.020 0.000 2.465 104 W HN 0.548 nan 8.180 nan 0.000 1.554 105 H N 0.486 119.610 119.070 0.090 0.000 2.290 105 H HA -0.147 4.422 4.556 0.022 0.000 0.298 105 H C 2.191 177.584 175.328 0.109 0.000 1.087 105 H CA 2.401 58.486 56.048 0.061 0.000 1.291 105 H CB -0.458 29.294 29.762 -0.017 0.000 1.369 105 H HN 0.339 nan 8.280 nan 0.000 0.492 106 G N -0.768 108.146 108.800 0.190 0.000 2.443 106 G HA2 -0.180 3.792 3.960 0.021 0.000 0.219 106 G HA3 -0.180 3.792 3.960 0.021 0.000 0.219 106 G C 1.878 176.826 174.900 0.081 0.000 1.131 106 G CA 0.762 45.933 45.100 0.119 0.000 0.775 106 G HN 0.388 nan 8.290 nan 0.000 0.547 107 S N -0.599 115.167 115.700 0.109 0.000 2.414 107 S HA -0.032 4.450 4.470 0.021 0.000 0.227 107 S C 1.973 176.588 174.600 0.025 0.000 1.022 107 S CA 0.502 58.736 58.200 0.058 0.000 0.958 107 S CB -0.334 62.903 63.200 0.061 0.000 0.797 107 S HN 0.547 nan 8.310 nan 0.000 0.493 108 H N 1.433 120.490 119.070 -0.022 0.000 2.363 108 H HA 0.047 4.614 4.556 0.018 0.000 0.301 108 H C 2.036 177.312 175.328 -0.087 0.000 1.074 108 H CA 1.429 57.445 56.048 -0.053 0.000 1.354 108 H CB -0.273 29.463 29.762 -0.044 0.000 1.397 108 H HN 0.184 nan 8.280 nan 0.000 0.516 109 V N 1.401 121.335 119.914 0.033 0.000 2.295 109 V HA -0.263 3.869 4.120 0.021 0.000 0.246 109 V C 3.072 179.154 176.094 -0.020 0.000 1.049 109 V CA 1.694 63.982 62.300 -0.021 0.000 1.024 109 V CB -1.255 30.524 31.823 -0.074 0.000 0.648 109 V HN 0.561 nan 8.190 nan 0.000 0.447 110 A N 0.486 123.302 122.820 -0.006 0.000 1.940 110 A HA -0.117 4.215 4.320 0.021 0.000 0.219 110 A C 2.412 179.986 177.584 -0.016 0.000 1.176 110 A CA 1.999 54.038 52.037 0.004 0.000 0.631 110 A CB -1.225 17.788 19.000 0.022 0.000 0.814 110 A HN 0.547 nan 8.150 nan 0.000 0.446 111 G N -1.214 107.551 108.800 -0.058 0.000 2.422 111 G HA2 -0.149 3.824 3.960 0.021 0.000 0.218 111 G HA3 -0.149 3.824 3.960 0.021 0.000 0.218 111 G C 1.545 176.439 174.900 -0.009 0.000 1.146 111 G CA 1.598 46.660 45.100 -0.064 0.000 0.769 111 G HN 0.430 nan 8.290 nan 0.000 0.547 112 T N 1.248 115.774 114.554 -0.047 0.000 2.788 112 T HA -0.057 4.306 4.350 0.021 0.000 0.268 112 T C 2.360 177.049 174.700 -0.017 0.000 1.044 112 T CA 1.070 63.158 62.100 -0.020 0.000 1.139 112 T CB -0.110 68.664 68.868 -0.156 0.000 0.867 112 T HN 0.283 nan 8.240 nan 0.000 0.454 113 I N 0.537 121.097 120.570 -0.017 0.000 2.235 113 I HA 0.067 4.249 4.170 0.021 0.000 0.241 113 I C 1.652 177.790 176.117 0.034 0.000 1.085 113 I CA 0.966 62.266 61.300 0.001 0.000 1.378 113 I CB 0.014 38.020 38.000 0.010 0.000 1.076 113 I HN 0.137 nan 8.210 nan 0.000 0.415 114 A N 0.483 123.328 122.820 0.042 0.000 3.106 114 A HA 0.706 5.038 4.320 0.021 0.000 0.227 114 A C 0.150 177.769 177.584 0.058 0.000 0.920 114 A CA -0.387 51.686 52.037 0.061 0.000 1.088 114 A CB -0.433 18.596 19.000 0.048 0.000 1.233 114 A HN 0.148 nan 8.150 nan 0.000 0.503 115 A N 0.136 122.991 122.820 0.058 0.000 2.531 115 A HA 0.469 4.802 4.320 0.021 0.000 0.236 115 A C 0.567 178.176 177.584 0.042 0.000 1.062 115 A CA 0.106 52.167 52.037 0.040 0.000 0.760 115 A CB -0.020 19.014 19.000 0.055 0.000 0.995 115 A HN 1.056 nan 8.150 nan 0.000 0.501 116 V N 3.327 123.261 119.914 0.033 0.000 2.493 116 V HA 0.161 4.294 4.120 0.021 0.000 0.292 116 V C 0.767 176.831 176.094 -0.049 0.000 1.016 116 V CA 0.650 62.958 62.300 0.014 0.000 1.097 116 V CB -0.153 31.688 31.823 0.031 0.000 0.947 116 V HN 0.902 nan 8.190 nan 0.000 0.479 117 T N 5.135 119.599 114.554 -0.150 0.000 2.856 117 T HA 0.427 4.789 4.350 0.021 0.000 0.283 117 T C 0.575 175.043 174.700 -0.387 0.000 1.008 117 T CA -0.451 61.422 62.100 -0.378 0.000 0.997 117 T CB 1.076 69.446 68.868 -0.830 0.000 0.992 117 T HN 0.759 nan 8.240 nan 0.000 0.454 118 N N 1.740 120.217 118.700 -0.371 0.000 2.901 118 N HA -0.137 4.615 4.740 0.021 0.000 0.248 118 N C 0.143 175.556 175.510 -0.161 0.000 1.044 118 N CA 0.832 53.714 53.050 -0.280 0.000 0.847 118 N CB -1.095 37.210 38.487 -0.303 0.000 1.127 118 N HN 0.825 nan 8.380 nan 0.000 0.562 119 N N -0.843 117.782 118.700 -0.124 0.000 2.275 119 N HA 0.253 5.006 4.740 0.021 0.000 0.236 119 N C 1.170 176.647 175.510 -0.056 0.000 1.154 119 N CA 1.013 54.022 53.050 -0.069 0.000 0.866 119 N CB 0.306 38.772 38.487 -0.034 0.000 1.093 119 N HN 0.620 nan 8.380 nan 0.000 0.515 120 R N 0.712 121.163 120.500 -0.082 0.000 1.680 120 R HA -0.265 4.087 4.340 0.021 0.000 0.092 120 R C 0.923 177.184 176.300 -0.065 0.000 0.930 120 R CA 1.689 57.744 56.100 -0.075 0.000 1.943 120 R CB -2.891 27.374 30.300 -0.058 0.000 0.490 120 R HN 0.700 nan 8.270 nan 0.000 0.707 121 I N -1.598 118.957 120.570 -0.025 0.000 2.696 121 I HA 0.536 4.718 4.170 0.021 0.000 0.284 121 I C 1.624 177.731 176.117 -0.016 0.000 1.129 121 I CA 0.798 62.101 61.300 0.005 0.000 1.410 121 I CB 1.024 39.073 38.000 0.082 0.000 1.399 121 I HN 1.962 nan 8.210 nan 0.000 0.579 122 G N 4.421 113.154 108.800 -0.112 0.000 2.543 122 G HA2 -0.201 3.771 3.960 0.021 0.000 0.286 122 G HA3 -0.201 3.771 3.960 0.021 0.000 0.286 122 G C 0.048 174.829 174.900 -0.198 0.000 1.153 122 G CA 0.892 45.740 45.100 -0.420 0.000 0.968 122 G HN 1.822 nan 8.290 nan 0.000 0.544 123 V N -2.198 117.678 119.914 -0.064 0.000 3.164 123 V HA 1.017 5.149 4.120 0.021 0.000 0.313 123 V C 0.474 176.627 176.094 0.098 0.000 1.188 123 V CA 0.096 62.427 62.300 0.051 0.000 1.058 123 V CB 1.226 33.096 31.823 0.078 0.000 1.110 123 V HN 2.592 nan 8.190 nan 0.000 0.453 124 A N -0.212 122.750 122.820 0.236 0.000 2.299 124 A HA 0.971 5.303 4.320 0.021 0.000 0.332 124 A C 0.216 178.012 177.584 0.354 0.000 1.131 124 A CA -0.181 51.976 52.037 0.200 0.000 0.844 124 A CB 1.081 20.224 19.000 0.239 0.000 1.251 124 A HN 1.967 nan 8.150 nan 0.000 0.486 125 G N -1.030 107.871 108.800 0.168 0.000 2.432 125 G HA2 0.468 4.440 3.960 0.021 0.000 0.331 125 G HA3 0.468 4.440 3.960 0.021 0.000 0.331 125 G C 0.619 175.566 174.900 0.079 0.000 1.170 125 G CA -0.214 44.973 45.100 0.145 0.000 0.943 125 G HN 0.653 nan 8.290 nan 0.000 0.483 126 V N 1.130 120.981 119.914 -0.106 0.000 2.282 126 V HA -0.104 4.029 4.120 0.021 0.000 0.249 126 V C 2.116 178.381 176.094 0.286 0.000 1.057 126 V CA 2.455 64.744 62.300 -0.019 0.000 1.032 126 V CB -0.479 31.293 31.823 -0.084 0.000 0.645 126 V HN 0.870 nan 8.190 nan 0.000 0.447 127 A N -0.939 121.966 122.820 0.142 0.000 3.218 127 A HA 0.469 4.802 4.320 0.021 0.000 0.321 127 A C 0.711 178.283 177.584 -0.020 0.000 1.012 127 A CA -0.514 51.558 52.037 0.057 0.000 0.948 127 A CB -0.403 18.614 19.000 0.028 0.000 1.050 127 A HN 0.611 nan 8.150 nan 0.000 0.492 128 Y N -1.916 118.360 120.300 -0.039 0.000 2.639 128 Y HA 0.180 4.739 4.550 0.016 0.000 0.297 128 Y C 1.449 177.300 175.900 -0.082 0.000 1.151 128 Y CA 0.815 58.851 58.100 -0.106 0.000 1.335 128 Y CB -0.295 38.026 38.460 -0.232 0.000 0.994 128 Y HN 0.290 nan 8.280 nan 0.000 0.548 129 G N 0.104 108.723 108.800 -0.302 0.000 2.838 129 G HA2 0.354 4.326 3.960 0.021 0.000 0.210 129 G HA3 0.354 4.326 3.960 0.021 0.000 0.210 129 G C 0.676 175.535 174.900 -0.068 0.000 1.153 129 G CA 0.160 45.160 45.100 -0.167 0.000 0.778 129 G HN 0.621 nan 8.290 nan 0.000 0.539 130 A N 0.118 122.908 122.820 -0.050 0.000 2.272 130 A HA 0.730 5.062 4.320 0.021 0.000 0.275 130 A C 0.043 177.632 177.584 0.008 0.000 1.096 130 A CA -0.271 51.758 52.037 -0.014 0.000 0.822 130 A CB 0.849 19.845 19.000 -0.007 0.000 1.088 130 A HN 0.080 nan 8.150 nan 0.000 0.495 131 K N -0.257 120.152 120.400 0.015 0.000 2.328 131 K HA 0.625 4.957 4.320 0.021 0.000 0.246 131 K C -1.473 175.149 176.600 0.037 0.000 0.955 131 K CA -0.642 55.662 56.287 0.029 0.000 0.817 131 K CB 2.008 34.524 32.500 0.028 0.000 1.208 131 K HN 0.342 nan 8.250 nan 0.000 0.432 132 V N 1.778 121.724 119.914 0.053 0.000 2.448 132 V HA 0.289 4.421 4.120 0.021 0.000 0.295 132 V C -0.523 175.626 176.094 0.093 0.000 1.025 132 V CA -0.944 61.396 62.300 0.066 0.000 0.859 132 V CB 2.002 33.863 31.823 0.064 0.000 0.988 132 V HN 0.404 nan 8.190 nan 0.000 0.431 133 V N 8.034 128.013 119.914 0.108 0.000 2.333 133 V HA 0.344 4.476 4.120 0.021 0.000 0.274 133 V C -2.377 173.840 176.094 0.205 0.000 1.028 133 V CA -1.908 60.492 62.300 0.166 0.000 0.851 133 V CB 1.613 33.533 31.823 0.162 0.000 1.000 133 V HN 0.746 nan 8.190 nan 0.000 0.456 134 P HA 0.230 nan 4.420 nan 0.000 0.281 134 P C -0.583 176.882 177.300 0.273 0.000 1.286 134 P CA -0.104 63.121 63.100 0.208 0.000 0.772 134 P CB 0.922 32.729 31.700 0.178 0.000 0.862 135 V N 5.441 125.513 119.914 0.264 0.000 2.257 135 V HA 0.272 4.404 4.120 0.021 0.000 0.269 135 V C 0.839 177.076 176.094 0.238 0.000 1.040 135 V CA -0.599 61.892 62.300 0.317 0.000 0.813 135 V CB 0.306 32.303 31.823 0.290 0.000 1.065 135 V HN 0.441 nan 8.190 nan 0.000 0.457 136 R N 3.584 124.224 120.500 0.233 0.000 2.343 136 R HA 0.435 4.787 4.340 0.021 0.000 0.326 136 R C 0.733 177.141 176.300 0.180 0.000 1.055 136 R CA 0.521 56.715 56.100 0.156 0.000 0.961 136 R CB 0.700 31.058 30.300 0.096 0.000 0.978 136 R HN 0.771 nan 8.270 nan 0.000 0.443 137 A N 5.855 128.751 122.820 0.126 0.000 2.551 137 A HA 0.282 4.614 4.320 0.021 0.000 0.252 137 A C -0.221 177.383 177.584 0.032 0.000 1.199 137 A CA -0.262 51.839 52.037 0.107 0.000 0.972 137 A CB 0.598 19.661 19.000 0.106 0.000 1.153 137 A HN 0.545 nan 8.150 nan 0.000 0.559 138 L N -0.769 120.459 121.223 0.008 0.000 2.381 138 L HA 0.788 5.140 4.340 0.021 0.000 0.268 138 L C 0.456 177.285 176.870 -0.069 0.000 0.997 138 L CA -0.552 54.260 54.840 -0.047 0.000 0.818 138 L CB 2.089 44.116 42.059 -0.053 0.000 1.310 138 L HN 0.231 nan 8.230 nan 0.000 0.416 139 G N 0.957 109.688 108.800 -0.115 0.000 2.871 139 G HA2 0.318 4.291 3.960 0.021 0.000 0.282 139 G HA3 0.318 4.291 3.960 0.021 0.000 0.282 139 G C -1.279 173.521 174.900 -0.167 0.000 1.212 139 G CA -0.917 44.105 45.100 -0.129 0.000 0.812 139 G HN 0.537 nan 8.290 nan 0.000 0.547 140 R N 0.062 120.445 120.500 -0.194 0.000 2.488 140 R HA 0.254 4.606 4.340 0.021 0.000 0.317 140 R C 1.019 177.160 176.300 -0.265 0.000 0.941 140 R CA 1.671 57.629 56.100 -0.237 0.000 1.076 140 R CB -0.191 29.938 30.300 -0.285 0.000 0.917 140 R HN 1.736 nan 8.270 nan 0.000 0.407 141 S N 0.930 116.445 115.700 -0.307 0.000 2.541 141 S HA -0.131 4.352 4.470 0.021 0.000 0.262 141 S C 0.617 175.097 174.600 -0.200 0.000 1.321 141 S CA 0.780 58.792 58.200 -0.312 0.000 1.243 141 S CB -2.201 60.832 63.200 -0.279 0.000 1.531 141 S HN 1.862 nan 8.310 nan 0.000 0.656 142 G N 0.254 108.949 108.800 -0.175 0.000 2.594 142 G HA2 0.479 4.451 3.960 0.021 0.000 0.217 142 G HA3 0.479 4.451 3.960 0.021 0.000 0.217 142 G C 0.528 175.349 174.900 -0.132 0.000 1.163 142 G CA 0.498 45.520 45.100 -0.129 0.000 1.074 142 G HN 2.434 nan 8.290 nan 0.000 0.589 143 G N -2.074 106.674 108.800 -0.087 0.000 2.632 143 G HA2 0.655 4.627 3.960 0.021 0.000 0.292 143 G HA3 0.655 4.627 3.960 0.021 0.000 0.292 143 G C -1.375 173.550 174.900 0.042 0.000 1.465 143 G CA -0.355 44.678 45.100 -0.111 0.000 0.824 143 G HN 0.973 nan 8.290 nan 0.000 0.509 144 Y N 0.264 120.598 120.300 0.056 0.000 2.346 144 Y HA 0.238 4.800 4.550 0.021 0.000 0.330 144 Y C 1.809 177.765 175.900 0.093 0.000 1.178 144 Y CA -0.407 57.729 58.100 0.060 0.000 1.331 144 Y CB 0.836 39.322 38.460 0.043 0.000 1.253 144 Y HN 0.530 nan 8.280 nan 0.000 0.529 145 D N -0.568 119.980 120.400 0.248 0.000 2.144 145 D HA -0.180 4.472 4.640 0.021 0.000 0.199 145 D C 2.027 178.382 176.300 0.091 0.000 0.984 145 D CA 1.584 55.672 54.000 0.147 0.000 0.834 145 D CB -0.115 40.636 40.800 -0.081 0.000 0.955 145 D HN 0.737 nan 8.370 nan 0.000 0.465 146 S N 0.552 116.306 115.700 0.090 0.000 2.423 146 S HA -0.188 4.294 4.470 0.021 0.000 0.231 146 S C 1.464 176.147 174.600 0.139 0.000 1.014 146 S CA 1.093 59.342 58.200 0.082 0.000 0.965 146 S CB -0.200 63.036 63.200 0.060 0.000 0.785 146 S HN 0.221 nan 8.310 nan 0.000 0.495 147 D N 1.710 122.231 120.400 0.202 0.000 2.149 147 D HA 0.117 4.770 4.640 0.021 0.000 0.201 147 D C 1.827 178.195 176.300 0.113 0.000 0.972 147 D CA 0.814 54.940 54.000 0.209 0.000 0.835 147 D CB -0.319 40.612 40.800 0.219 0.000 0.966 147 D HN 0.440 nan 8.370 nan 0.000 0.476 148 I N 0.642 121.294 120.570 0.136 0.000 2.202 148 I HA -0.232 3.950 4.170 0.021 0.000 0.242 148 I C 2.365 178.535 176.117 0.088 0.000 1.091 148 I CA 0.812 62.191 61.300 0.133 0.000 1.368 148 I CB -0.067 38.103 38.000 0.284 0.000 1.058 148 I HN -0.125 nan 8.210 nan 0.000 0.410 149 S N 0.340 116.097 115.700 0.096 0.000 2.356 149 S HA -0.211 4.272 4.470 0.021 0.000 0.223 149 S C 1.663 176.284 174.600 0.034 0.000 1.032 149 S CA 1.577 59.811 58.200 0.057 0.000 1.005 149 S CB -0.374 62.831 63.200 0.008 0.000 0.867 149 S HN 0.414 nan 8.310 nan 0.000 0.449 150 D N 1.163 121.574 120.400 0.019 0.000 2.092 150 D HA -0.054 4.598 4.640 0.021 0.000 0.193 150 D C 2.192 178.328 176.300 -0.273 0.000 0.994 150 D CA 1.358 55.374 54.000 0.026 0.000 0.828 150 D CB -0.959 39.933 40.800 0.154 0.000 0.963 150 D HN 0.430 nan 8.370 nan 0.000 0.450 151 G N 1.024 109.397 108.800 -0.711 0.000 2.469 151 G HA2 -0.236 3.736 3.960 0.021 0.000 0.219 151 G HA3 -0.236 3.736 3.960 0.021 0.000 0.219 151 G C 1.688 176.412 174.900 -0.293 0.000 1.150 151 G CA 1.441 45.880 45.100 -1.102 0.000 0.763 151 G HN 0.392 nan 8.290 nan 0.000 0.561 152 L N -2.018 119.160 121.223 -0.076 0.000 2.109 152 L HA 0.210 4.563 4.340 0.021 0.000 0.207 152 L C 2.523 179.462 176.870 0.115 0.000 1.086 152 L CA 1.513 56.383 54.840 0.050 0.000 0.760 152 L CB -1.040 41.069 42.059 0.083 0.000 0.910 152 L HN 0.103 nan 8.230 nan 0.000 0.437 153 Y N -0.244 120.058 120.300 0.004 0.000 2.097 153 Y HA -0.286 4.276 4.550 0.020 0.000 0.282 153 Y C 2.395 178.345 175.900 0.084 0.000 1.152 153 Y CA 1.643 59.764 58.100 0.036 0.000 1.136 153 Y CB -1.017 37.469 38.460 0.043 0.000 0.975 153 Y HN 0.403 nan 8.280 nan 0.000 0.498 154 W N 0.771 121.988 121.300 -0.138 0.000 2.342 154 W HA -0.239 4.433 4.660 0.020 0.000 0.297 154 W C 2.446 178.906 176.519 -0.098 0.000 1.213 154 W CA 2.848 60.114 57.345 -0.132 0.000 1.251 154 W CB -0.639 28.878 29.460 0.094 0.000 1.136 154 W HN 0.159 nan 8.180 nan 0.000 0.526 155 A N 0.187 123.067 122.820 0.099 0.000 1.978 155 A HA -0.026 4.306 4.320 0.021 0.000 0.220 155 A C 1.991 179.478 177.584 -0.162 0.000 1.170 155 A CA 2.087 54.120 52.037 -0.008 0.000 0.636 155 A CB -1.263 17.794 19.000 0.094 0.000 0.810 155 A HN 0.391 nan 8.150 nan 0.000 0.448 156 A N -2.468 120.255 122.820 -0.162 0.000 2.238 156 A HA 0.442 4.774 4.320 0.021 0.000 0.210 156 A C 1.654 179.088 177.584 -0.250 0.000 1.179 156 A CA 1.208 53.149 52.037 -0.161 0.000 0.827 156 A CB -0.439 18.515 19.000 -0.076 0.000 0.856 156 A HN 1.778 nan 8.150 nan 0.000 0.488 157 G N -1.950 106.615 108.800 -0.391 0.000 2.192 157 G HA2 0.029 4.002 3.960 0.021 0.000 0.193 157 G HA3 0.029 4.002 3.960 0.021 0.000 0.193 157 G C 0.644 175.268 174.900 -0.460 0.000 0.999 157 G CA -0.021 44.838 45.100 -0.400 0.000 0.659 157 G HN 1.288 nan 8.290 nan 0.000 0.503 158 G N 0.018 108.368 108.800 -0.749 0.000 2.398 158 G HA2 0.449 4.421 3.960 0.021 0.000 0.246 158 G HA3 0.449 4.421 3.960 0.021 0.000 0.246 158 G C 0.190 174.784 174.900 -0.510 0.000 1.289 158 G CA 0.136 44.473 45.100 -1.271 0.000 0.869 158 G HN 0.535 nan 8.290 nan 0.000 0.543 159 R N 1.898 122.308 120.500 -0.149 0.000 2.308 159 R HA 0.347 4.699 4.340 0.021 0.000 0.305 159 R C -0.165 176.280 176.300 0.243 0.000 1.053 159 R CA -0.539 55.613 56.100 0.085 0.000 0.957 159 R CB 0.409 30.756 30.300 0.080 0.000 1.022 159 R HN 0.299 nan 8.270 nan 0.000 0.461 160 I N 3.115 123.842 120.570 0.263 0.000 2.530 160 I HA 0.268 4.450 4.170 0.021 0.000 0.297 160 I C 0.335 176.528 176.117 0.126 0.000 1.011 160 I CA -1.050 60.393 61.300 0.239 0.000 1.107 160 I CB 1.538 39.706 38.000 0.281 0.000 1.285 160 I HN 0.751 nan 8.210 nan 0.000 0.436 161 A N 3.956 126.840 122.820 0.108 0.000 2.563 161 A HA 0.338 4.670 4.320 0.021 0.000 0.256 161 A C 1.340 178.942 177.584 0.029 0.000 1.056 161 A CA 0.950 53.026 52.037 0.065 0.000 0.775 161 A CB -0.883 18.154 19.000 0.062 0.000 0.973 161 A HN 1.528 nan 8.150 nan 0.000 0.516 162 G N 1.702 110.513 108.800 0.019 0.000 2.153 162 G HA2 -0.236 3.736 3.960 0.021 0.000 0.252 162 G HA3 -0.236 3.736 3.960 0.021 0.000 0.252 162 G C -0.005 174.869 174.900 -0.043 0.000 0.994 162 G CA 0.599 45.700 45.100 0.002 0.000 0.698 162 G HN 0.940 nan 8.290 nan 0.000 0.521 163 I N 1.852 122.362 120.570 -0.100 0.000 2.465 163 I HA 0.371 4.554 4.170 0.021 0.000 0.291 163 I C -1.800 174.258 176.117 -0.098 0.000 1.014 163 I CA -2.575 58.548 61.300 -0.295 0.000 1.093 163 I CB 2.188 39.775 38.000 -0.688 0.000 1.267 163 I HN -0.113 nan 8.210 nan 0.000 0.431 164 P HA 0.110 nan 4.420 nan 0.000 0.269 164 P C -0.764 176.672 177.300 0.226 0.000 1.209 164 P CA -0.266 62.894 63.100 0.100 0.000 0.776 164 P CB 0.471 32.249 31.700 0.130 0.000 0.876 165 E N 1.246 121.541 120.200 0.158 0.000 2.437 165 E HA 0.008 4.370 4.350 0.021 0.000 0.263 165 E C 0.577 177.223 176.600 0.077 0.000 1.030 165 E CA -0.228 56.238 56.400 0.110 0.000 0.934 165 E CB 0.077 29.788 29.700 0.017 0.000 0.943 165 E HN 0.342 nan 8.360 nan 0.000 0.444 166 N N 2.004 120.556 118.700 -0.246 0.000 2.431 166 N HA -0.036 4.716 4.740 0.021 0.000 0.265 166 N C 0.355 175.705 175.510 -0.265 0.000 1.184 166 N CA 0.056 52.788 53.050 -0.531 0.000 0.943 166 N CB 0.528 38.187 38.487 -1.380 0.000 1.080 166 N HN 0.372 nan 8.380 nan 0.000 0.477 167 R N 2.412 122.842 120.500 -0.116 0.000 2.236 167 R HA 0.078 4.430 4.340 0.021 0.000 0.208 167 R C -0.280 175.963 176.300 -0.095 0.000 1.036 167 R CA 0.586 56.644 56.100 -0.070 0.000 1.001 167 R CB -0.013 30.285 30.300 -0.002 0.000 0.896 167 R HN 0.533 nan 8.270 nan 0.000 0.464 168 N N 1.767 120.383 118.700 -0.140 0.000 2.818 168 N HA 0.200 4.952 4.740 0.021 0.000 0.301 168 N C -2.597 172.802 175.510 -0.185 0.000 1.821 168 N CA -1.171 51.808 53.050 -0.118 0.000 0.930 168 N CB 1.462 39.921 38.487 -0.046 0.000 1.263 168 N HN 0.071 nan 8.380 nan 0.000 0.487 169 P HA 0.059 nan 4.420 nan 0.000 0.268 169 P C -0.502 176.715 177.300 -0.138 0.000 1.205 169 P CA -0.068 62.892 63.100 -0.234 0.000 0.771 169 P CB 1.042 32.615 31.700 -0.211 0.000 0.858 170 A N 2.829 125.579 122.820 -0.117 0.000 2.306 170 A HA 0.327 4.659 4.320 0.021 0.000 0.314 170 A C 1.203 178.760 177.584 -0.046 0.000 1.164 170 A CA -0.504 51.497 52.037 -0.059 0.000 0.822 170 A CB 0.663 19.646 19.000 -0.029 0.000 1.130 170 A HN 0.419 nan 8.150 nan 0.000 0.496 171 K N 0.707 121.088 120.400 -0.031 0.000 2.365 171 K HA 0.186 4.519 4.320 0.021 0.000 0.197 171 K C -0.218 176.376 176.600 -0.010 0.000 1.042 171 K CA 0.957 57.230 56.287 -0.022 0.000 0.987 171 K CB 0.091 32.578 32.500 -0.021 0.000 0.779 171 K HN 0.481 nan 8.250 nan 0.000 0.484 172 V N 1.435 121.347 119.914 -0.003 0.000 2.709 172 V HA 0.411 4.544 4.120 0.021 0.000 0.308 172 V C -0.812 175.292 176.094 0.018 0.000 1.062 172 V CA -0.866 61.440 62.300 0.009 0.000 0.901 172 V CB 2.017 33.847 31.823 0.011 0.000 1.003 172 V HN -0.039 nan 8.190 nan 0.000 0.425 173 I N 3.457 124.043 120.570 0.026 0.000 2.410 173 I HA 0.394 4.577 4.170 0.021 0.000 0.286 173 I C -0.281 175.860 176.117 0.041 0.000 1.009 173 I CA -0.380 60.943 61.300 0.038 0.000 1.111 173 I CB 1.685 39.710 38.000 0.042 0.000 1.262 173 I HN 0.636 nan 8.210 nan 0.000 0.443 174 N N 7.414 126.141 118.700 0.045 0.000 2.414 174 N HA 0.420 5.172 4.740 0.021 0.000 0.256 174 N C -0.811 174.724 175.510 0.042 0.000 1.029 174 N CA -0.332 52.743 53.050 0.042 0.000 0.948 174 N CB 0.726 39.238 38.487 0.042 0.000 1.102 174 N HN 0.500 nan 8.380 nan 0.000 0.496 175 M N 2.523 122.139 119.600 0.027 0.000 2.158 175 M HA 0.186 4.678 4.480 0.021 0.000 0.326 175 M C -0.420 175.876 176.300 -0.007 0.000 1.014 175 M CA -0.431 54.872 55.300 0.005 0.000 0.961 175 M CB 1.042 33.628 32.600 -0.024 0.000 1.327 175 M HN 0.385 nan 8.290 nan 0.000 0.393 176 S N 4.533 120.258 115.700 0.041 0.000 4.139 176 S HA 0.446 4.929 4.470 0.021 0.000 0.215 176 S C -0.295 174.354 174.600 0.081 0.000 1.390 176 S CA -0.442 57.806 58.200 0.081 0.000 0.885 176 S CB -0.855 62.418 63.200 0.121 0.000 1.560 176 S HN 0.592 nan 8.310 nan 0.000 0.449 177 L N -1.709 119.474 121.223 -0.067 0.000 2.999 177 L HA 1.052 5.404 4.340 0.021 0.000 0.274 177 L C -0.379 176.283 176.870 -0.348 0.000 1.044 177 L CA -0.727 54.009 54.840 -0.174 0.000 0.943 177 L CB 0.715 42.673 42.059 -0.168 0.000 1.522 177 L HN 0.302 nan 8.230 nan 0.000 0.400 178 G N -0.811 107.735 108.800 -0.424 0.000 2.356 178 G HA2 0.644 4.616 3.960 0.021 0.000 0.300 178 G HA3 0.644 4.616 3.960 0.021 0.000 0.300 178 G C -1.298 173.389 174.900 -0.355 0.000 1.331 178 G CA 0.078 44.764 45.100 -0.689 0.000 0.905 178 G HN 1.968 nan 8.290 nan 0.000 0.587 179 S N -1.032 114.499 115.700 -0.281 0.000 2.727 179 S HA 0.710 5.192 4.470 0.021 0.000 0.278 179 S C -1.608 173.060 174.600 0.114 0.000 1.186 179 S CA -0.858 57.353 58.200 0.017 0.000 0.836 179 S CB 1.833 65.138 63.200 0.175 0.000 1.186 179 S HN 0.659 nan 8.310 nan 0.000 0.499 180 D N 0.514 120.984 120.400 0.116 0.000 2.362 180 D HA 0.628 5.281 4.640 0.021 0.000 0.242 180 D C 0.733 177.131 176.300 0.163 0.000 1.132 180 D CA 1.930 55.995 54.000 0.108 0.000 0.907 180 D CB 0.637 41.475 40.800 0.062 0.000 1.195 180 D HN 1.240 nan 8.370 nan 0.000 0.429 181 G N 0.881 109.756 108.800 0.126 0.000 2.570 181 G HA2 -0.068 3.905 3.960 0.021 0.000 0.686 181 G HA3 -0.068 3.905 3.960 0.021 0.000 0.686 181 G C -0.795 174.176 174.900 0.118 0.000 1.257 181 G CA -0.924 44.237 45.100 0.101 0.000 0.846 181 G HN 0.319 nan 8.290 nan 0.000 0.627 182 Q N -1.075 118.761 119.800 0.060 0.000 2.417 182 Q HA 0.346 4.699 4.340 0.021 0.000 0.241 182 Q C 1.078 177.093 176.000 0.024 0.000 1.008 182 Q CA -0.251 55.586 55.803 0.056 0.000 0.901 182 Q CB 1.253 30.008 28.738 0.028 0.000 1.259 182 Q HN 0.993 nan 8.270 nan 0.000 0.489 183 c N 2.590 121.219 118.600 0.048 0.000 2.590 183 c HA 0.063 4.645 4.570 0.021 0.000 0.411 183 c C 1.071 175.092 174.090 -0.115 0.000 1.420 183 c CA -0.023 56.296 56.329 -0.017 0.000 1.643 183 c CB -1.151 41.388 42.510 0.050 0.000 2.528 183 c HN 0.782 nan 8.230 nan 0.000 0.606 184 S N 5.278 120.820 115.700 -0.263 0.000 2.584 184 S HA 0.063 4.546 4.470 0.021 0.000 0.270 184 S C 0.604 175.148 174.600 -0.093 0.000 1.346 184 S CA -0.007 58.081 58.200 -0.186 0.000 1.018 184 S CB 0.239 63.271 63.200 -0.280 0.000 0.899 184 S HN 0.939 nan 8.310 nan 0.000 0.542 185 Y N 2.742 122.967 120.300 -0.125 0.000 2.081 185 Y HA -0.267 4.296 4.550 0.021 0.000 0.280 185 Y C 2.375 178.214 175.900 -0.102 0.000 1.163 185 Y CA 2.492 60.536 58.100 -0.094 0.000 1.135 185 Y CB -0.807 37.606 38.460 -0.078 0.000 0.970 185 Y HN 0.849 nan 8.280 nan 0.000 0.498 186 N N 0.144 118.860 118.700 0.027 0.000 2.120 186 N HA -0.183 4.569 4.740 0.021 0.000 0.188 186 N C 1.862 177.265 175.510 -0.179 0.000 1.024 186 N CA 1.593 54.605 53.050 -0.063 0.000 0.852 186 N CB -0.511 37.984 38.487 0.013 0.000 1.003 186 N HN 0.522 nan 8.380 nan 0.000 0.424 187 A N 0.003 122.701 122.820 -0.204 0.000 1.858 187 A HA -0.183 4.149 4.320 0.021 0.000 0.216 187 A C 2.173 179.683 177.584 -0.124 0.000 1.190 187 A CA 1.674 53.600 52.037 -0.185 0.000 0.617 187 A CB -0.998 17.783 19.000 -0.365 0.000 0.827 187 A HN 0.416 nan 8.150 nan 0.000 0.443 188 Q N -0.214 119.489 119.800 -0.161 0.000 2.135 188 Q HA -0.129 4.223 4.340 0.021 0.000 0.204 188 Q C 1.995 177.877 176.000 -0.197 0.000 0.981 188 Q CA 2.583 58.302 55.803 -0.141 0.000 0.856 188 Q CB -0.920 27.725 28.738 -0.155 0.000 0.902 188 Q HN 0.610 nan 8.270 nan 0.000 0.425 189 T N 0.257 114.611 114.554 -0.334 0.000 2.777 189 T HA -0.101 4.261 4.350 0.021 0.000 0.266 189 T C 1.571 176.140 174.700 -0.219 0.000 1.040 189 T CA 1.474 63.366 62.100 -0.348 0.000 1.141 189 T CB -0.105 68.445 68.868 -0.531 0.000 0.868 189 T HN 0.219 nan 8.240 nan 0.000 0.444 190 M N 0.645 120.137 119.600 -0.181 0.000 2.132 190 M HA 0.124 4.616 4.480 0.021 0.000 0.263 190 M C 2.309 178.607 176.300 -0.003 0.000 1.065 190 M CA 1.082 56.312 55.300 -0.117 0.000 1.122 190 M CB -1.296 31.270 32.600 -0.057 0.000 1.365 190 M HN 0.255 nan 8.290 nan 0.000 0.411 191 I N 0.502 121.072 120.570 0.001 0.000 2.163 191 I HA -0.330 3.852 4.170 0.021 0.000 0.243 191 I C 1.913 178.042 176.117 0.020 0.000 1.085 191 I CA 1.383 62.704 61.300 0.035 0.000 1.347 191 I CB -0.551 37.476 38.000 0.044 0.000 1.044 191 I HN 0.231 nan 8.210 nan 0.000 0.408 192 D N 0.504 120.892 120.400 -0.021 0.000 2.144 192 D HA -0.139 4.514 4.640 0.021 0.000 0.199 192 D C 2.358 178.662 176.300 0.006 0.000 0.984 192 D CA 1.134 55.122 54.000 -0.019 0.000 0.834 192 D CB -0.202 40.566 40.800 -0.054 0.000 0.955 192 D HN 0.276 nan 8.370 nan 0.000 0.465 193 R N 0.491 120.993 120.500 0.005 0.000 2.075 193 R HA 0.043 4.395 4.340 0.021 0.000 0.232 193 R C 2.271 178.678 176.300 0.177 0.000 1.126 193 R CA 1.119 57.265 56.100 0.077 0.000 0.963 193 R CB -0.234 30.057 30.300 -0.015 0.000 0.858 193 R HN 0.095 nan 8.270 nan 0.000 0.435 194 A N 0.500 123.429 122.820 0.183 0.000 1.902 194 A HA -0.153 4.179 4.320 0.021 0.000 0.217 194 A C 2.136 179.759 177.584 0.066 0.000 1.181 194 A CA 1.938 54.057 52.037 0.136 0.000 0.623 194 A CB -0.767 18.305 19.000 0.120 0.000 0.818 194 A HN 0.268 nan 8.150 nan 0.000 0.443 195 T N -0.402 114.183 114.554 0.053 0.000 2.777 195 T HA -0.105 4.258 4.350 0.021 0.000 0.266 195 T C 1.998 176.713 174.700 0.026 0.000 1.040 195 T CA 1.315 63.434 62.100 0.031 0.000 1.141 195 T CB -0.237 68.646 68.868 0.024 0.000 0.868 195 T HN 0.473 nan 8.240 nan 0.000 0.444 196 R N 0.504 121.024 120.500 0.033 0.000 2.193 196 R HA 0.075 4.427 4.340 0.021 0.000 0.229 196 R C 2.152 178.468 176.300 0.026 0.000 1.110 196 R CA 0.767 56.884 56.100 0.028 0.000 0.988 196 R CB -0.440 29.879 30.300 0.032 0.000 0.871 196 R HN 0.373 nan 8.270 nan 0.000 0.458 197 L N -0.873 120.369 121.223 0.032 0.000 2.478 197 L HA 0.022 4.375 4.340 0.021 0.000 0.223 197 L C 1.273 178.137 176.870 -0.011 0.000 1.140 197 L CA 0.849 55.692 54.840 0.005 0.000 0.842 197 L CB 0.225 42.276 42.059 -0.014 0.000 0.953 197 L HN 0.499 nan 8.230 nan 0.000 0.452 198 G N -1.040 107.758 108.800 -0.003 0.000 2.192 198 G HA2 -0.162 3.810 3.960 0.021 0.000 0.193 198 G HA3 -0.162 3.810 3.960 0.021 0.000 0.193 198 G C 0.237 175.132 174.900 -0.009 0.000 0.999 198 G CA -0.194 44.900 45.100 -0.009 0.000 0.659 198 G HN 0.414 nan 8.290 nan 0.000 0.503 199 A N 0.198 123.016 122.820 -0.004 0.000 2.331 199 A HA 0.794 5.126 4.320 0.021 0.000 0.283 199 A C 0.020 177.609 177.584 0.010 0.000 1.142 199 A CA -0.317 51.720 52.037 -0.001 0.000 0.812 199 A CB 1.115 20.114 19.000 -0.001 0.000 1.074 199 A HN 1.395 nan 8.150 nan 0.000 0.497 200 L N 3.721 124.950 121.223 0.009 0.000 2.290 200 L HA 0.504 4.857 4.340 0.021 0.000 0.284 200 L C -0.510 176.374 176.870 0.023 0.000 1.078 200 L CA 0.128 54.978 54.840 0.015 0.000 0.815 200 L CB 1.228 43.293 42.059 0.011 0.000 1.162 200 L HN 0.391 nan 8.230 nan 0.000 0.435 201 V N 6.361 126.293 119.914 0.031 0.000 2.364 201 V HA 0.411 4.543 4.120 0.021 0.000 0.272 201 V C -0.209 175.906 176.094 0.036 0.000 1.036 201 V CA -0.571 61.752 62.300 0.038 0.000 0.880 201 V CB 1.323 33.177 31.823 0.050 0.000 0.991 201 V HN 0.535 nan 8.190 nan 0.000 0.460 202 V N 6.297 126.232 119.914 0.034 0.000 2.409 202 V HA 0.663 4.795 4.120 0.021 0.000 0.291 202 V C -0.163 175.948 176.094 0.028 0.000 1.020 202 V CA -0.548 61.772 62.300 0.034 0.000 0.848 202 V CB 1.825 33.671 31.823 0.038 0.000 0.990 202 V HN 0.750 nan 8.190 nan 0.000 0.430 203 V N 1.977 121.904 119.914 0.022 0.000 2.962 203 V HA 1.009 5.141 4.120 0.021 0.000 0.313 203 V C 0.149 176.244 176.094 0.002 0.000 1.099 203 V CA -0.990 61.307 62.300 -0.004 0.000 0.971 203 V CB 1.876 33.683 31.823 -0.028 0.000 1.028 203 V HN 1.056 nan 8.190 nan 0.000 0.430 204 A N 2.270 125.080 122.820 -0.016 0.000 2.440 204 A HA 0.740 5.072 4.320 0.021 0.000 0.251 204 A C 1.460 179.035 177.584 -0.015 0.000 1.089 204 A CA 0.165 52.205 52.037 0.004 0.000 0.779 204 A CB 0.790 19.795 19.000 0.008 0.000 1.022 204 A HN 2.130 nan 8.150 nan 0.000 0.492 205 A N 2.183 125.015 122.820 0.020 0.000 1.972 205 A HA 0.427 4.759 4.320 0.021 0.000 0.219 205 A C 1.536 179.112 177.584 -0.013 0.000 1.169 205 A CA 1.821 53.862 52.037 0.008 0.000 0.635 205 A CB -0.907 18.113 19.000 0.034 0.000 0.810 205 A HN 2.851 nan 8.150 nan 0.000 0.446 206 G N -1.927 106.879 108.800 0.010 0.000 2.541 206 G HA2 0.011 3.983 3.960 0.021 0.000 0.686 206 G HA3 0.011 3.983 3.960 0.021 0.000 0.686 206 G C -0.584 174.360 174.900 0.075 0.000 1.286 206 G CA -0.125 44.977 45.100 0.003 0.000 0.894 206 G HN 0.325 nan 8.290 nan 0.000 0.575 207 N N -0.119 118.621 118.700 0.067 0.000 2.365 207 N HA 0.228 4.980 4.740 0.021 0.000 0.257 207 N C 0.344 175.934 175.510 0.134 0.000 1.287 207 N CA 0.080 53.221 53.050 0.151 0.000 0.882 207 N CB 1.289 39.779 38.487 0.005 0.000 1.250 207 N HN 0.562 nan 8.380 nan 0.000 0.507 208 E N 0.238 120.487 120.200 0.083 0.000 2.499 208 E HA 0.121 4.483 4.350 0.021 0.000 0.199 208 E C -0.131 176.515 176.600 0.078 0.000 1.016 208 E CA -0.231 56.207 56.400 0.063 0.000 0.933 208 E CB -0.093 29.619 29.700 0.020 0.000 1.050 208 E HN 0.046 nan 8.360 nan 0.000 0.462 209 N N 2.035 120.807 118.700 0.121 0.000 2.716 209 N HA -0.257 4.495 4.740 0.021 0.000 0.250 209 N C -0.892 174.710 175.510 0.153 0.000 1.033 209 N CA 1.179 54.334 53.050 0.175 0.000 0.727 209 N CB -0.700 37.882 38.487 0.159 0.000 0.950 209 N HN 0.545 nan 8.380 nan 0.000 0.541 210 Q N -1.636 118.101 119.800 -0.105 0.000 2.587 210 Q HA 0.435 4.787 4.340 0.021 0.000 0.293 210 Q C -0.726 174.782 176.000 -0.820 0.000 1.083 210 Q CA -1.093 54.538 55.803 -0.287 0.000 0.792 210 Q CB 0.609 29.274 28.738 -0.121 0.000 1.484 210 Q HN 0.159 nan 8.270 nan 0.000 0.446 211 N N -0.012 118.283 118.700 -0.675 0.000 2.438 211 N HA 0.033 4.785 4.740 0.021 0.000 0.267 211 N C 0.457 175.773 175.510 -0.323 0.000 1.222 211 N CA 0.788 53.472 53.050 -0.609 0.000 0.930 211 N CB 1.405 39.760 38.487 -0.220 0.000 1.083 211 N HN 0.743 nan 8.380 nan 0.000 0.476 212 A N 3.380 126.030 122.820 -0.284 0.000 2.024 212 A HA -0.153 4.179 4.320 0.021 0.000 0.220 212 A C 2.121 179.668 177.584 -0.061 0.000 1.164 212 A CA 1.602 53.560 52.037 -0.132 0.000 0.643 212 A CB -0.378 18.573 19.000 -0.081 0.000 0.806 212 A HN 0.737 nan 8.150 nan 0.000 0.451 213 S N 0.970 116.640 115.700 -0.051 0.000 2.420 213 S HA -0.138 4.344 4.470 0.021 0.000 0.237 213 S C 1.274 175.875 174.600 0.002 0.000 1.023 213 S CA 1.241 59.436 58.200 -0.009 0.000 0.991 213 S CB -0.416 62.783 63.200 -0.001 0.000 0.792 213 S HN 0.692 nan 8.310 nan 0.000 0.488 214 N N 1.788 120.475 118.700 -0.021 0.000 2.501 214 N HA 0.033 4.785 4.740 0.021 0.000 0.195 214 N C 0.451 175.977 175.510 0.026 0.000 1.213 214 N CA 0.393 53.442 53.050 -0.002 0.000 0.864 214 N CB 0.086 38.559 38.487 -0.023 0.000 0.999 214 N HN 0.659 nan 8.380 nan 0.000 0.454 215 T N -3.241 111.337 114.554 0.039 0.000 2.883 215 T HA 0.528 4.891 4.350 0.021 0.000 0.296 215 T C -1.023 173.772 174.700 0.158 0.000 1.117 215 T CA -1.066 61.079 62.100 0.075 0.000 1.006 215 T CB 2.191 71.055 68.868 -0.006 0.000 1.191 215 T HN 0.203 nan 8.240 nan 0.000 0.508 216 W N 0.773 122.071 121.300 -0.003 0.000 2.706 216 W HA 0.588 5.262 4.660 0.023 0.000 0.346 216 W C -2.941 173.583 176.519 0.008 0.000 1.071 216 W CA -2.884 54.463 57.345 0.003 0.000 1.206 216 W CB 0.966 30.428 29.460 0.004 0.000 1.413 216 W HN 0.519 nan 8.180 nan 0.000 0.542 217 P HA 0.029 nan 4.420 nan 0.000 0.249 217 P C 1.489 178.862 177.300 0.121 0.000 1.229 217 P CA 1.083 64.266 63.100 0.138 0.000 0.788 217 P CB 0.290 31.994 31.700 0.005 0.000 1.072 218 T N -0.043 114.539 114.554 0.046 0.000 2.759 218 T HA -0.153 4.210 4.350 0.021 0.000 0.269 218 T C 1.809 176.550 174.700 0.068 0.000 1.042 218 T CA 2.164 64.290 62.100 0.044 0.000 1.140 218 T CB -0.785 68.091 68.868 0.014 0.000 0.864 218 T HN 0.304 nan 8.240 nan 0.000 0.455 219 S N 0.065 115.822 115.700 0.095 0.000 2.555 219 S HA 0.028 4.510 4.470 0.021 0.000 0.230 219 S C 1.011 175.661 174.600 0.083 0.000 0.978 219 S CA -0.298 57.951 58.200 0.083 0.000 0.934 219 S CB -1.001 62.251 63.200 0.087 0.000 0.766 219 S HN 0.471 nan 8.310 nan 0.000 0.533 220 c N 3.307 121.971 118.600 0.107 0.000 2.604 220 c HA 0.404 4.986 4.570 0.021 0.000 0.396 220 c C 0.926 175.049 174.090 0.056 0.000 1.282 220 c CA -1.129 55.251 56.329 0.085 0.000 2.292 220 c CB -0.356 42.227 42.510 0.121 0.000 2.633 220 c HN 0.511 nan 8.230 nan 0.000 0.620 221 N N 2.238 120.959 118.700 0.035 0.000 2.467 221 N HA 0.145 4.898 4.740 0.021 0.000 0.262 221 N C 0.265 175.792 175.510 0.028 0.000 1.234 221 N CA 0.176 53.241 53.050 0.026 0.000 0.952 221 N CB 0.129 38.624 38.487 0.013 0.000 1.158 221 N HN 0.664 nan 8.380 nan 0.000 0.463 222 N N -1.636 117.079 118.700 0.026 0.000 2.776 222 N HA -0.147 4.605 4.740 0.021 0.000 0.249 222 N C -0.748 174.783 175.510 0.035 0.000 1.111 222 N CA 0.602 53.667 53.050 0.026 0.000 0.711 222 N CB -1.466 37.033 38.487 0.019 0.000 1.065 222 N HN 0.448 nan 8.380 nan 0.000 0.556 223 V N -2.790 117.148 119.914 0.040 0.000 3.001 223 V HA 0.724 4.856 4.120 0.021 0.000 0.314 223 V C 0.262 176.379 176.094 0.038 0.000 1.099 223 V CA -1.100 61.226 62.300 0.043 0.000 0.989 223 V CB 3.036 34.891 31.823 0.053 0.000 1.040 223 V HN 0.110 nan 8.190 nan 0.000 0.434 224 L N 2.883 124.128 121.223 0.036 0.000 2.277 224 L HA 0.590 4.942 4.340 0.021 0.000 0.284 224 L C 0.301 177.195 176.870 0.040 0.000 1.028 224 L CA 0.027 54.889 54.840 0.037 0.000 0.835 224 L CB 1.290 43.370 42.059 0.034 0.000 1.215 224 L HN 1.001 nan 8.230 nan 0.000 0.425 225 S N 3.632 119.357 115.700 0.042 0.000 2.513 225 S HA 0.555 5.038 4.470 0.021 0.000 0.276 225 S C -0.529 174.104 174.600 0.056 0.000 1.254 225 S CA -0.501 57.723 58.200 0.041 0.000 1.053 225 S CB 1.052 64.274 63.200 0.036 0.000 0.958 225 S HN 0.414 nan 8.310 nan 0.000 0.491 226 V N 4.763 124.713 119.914 0.060 0.000 2.444 226 V HA 0.628 4.760 4.120 0.021 0.000 0.294 226 V C 0.922 177.071 176.094 0.090 0.000 1.022 226 V CA -0.625 61.724 62.300 0.081 0.000 0.850 226 V CB 1.337 33.212 31.823 0.086 0.000 0.992 226 V HN 0.977 nan 8.190 nan 0.000 0.426 227 G N 2.838 111.701 108.800 0.105 0.000 2.502 227 G HA2 0.678 4.651 3.960 0.021 0.000 0.305 227 G HA3 0.678 4.651 3.960 0.021 0.000 0.305 227 G C -0.376 174.592 174.900 0.113 0.000 1.190 227 G CA -0.217 44.944 45.100 0.102 0.000 0.933 227 G HN 1.085 nan 8.290 nan 0.000 0.503 228 A N 0.329 123.204 122.820 0.091 0.000 2.304 228 A HA 0.786 5.118 4.320 0.021 0.000 0.323 228 A C 0.451 178.046 177.584 0.017 0.000 1.195 228 A CA -0.300 51.794 52.037 0.095 0.000 0.826 228 A CB 0.853 19.962 19.000 0.183 0.000 1.184 228 A HN 1.133 nan 8.150 nan 0.000 0.496 229 T N -0.443 114.156 114.554 0.075 0.000 2.949 229 T HA 0.782 5.144 4.350 0.021 0.000 0.287 229 T C 0.409 175.171 174.700 0.105 0.000 1.034 229 T CA -0.036 62.096 62.100 0.054 0.000 1.018 229 T CB 1.330 70.274 68.868 0.128 0.000 1.135 229 T HN 0.953 nan 8.240 nan 0.000 0.532 230 T N -1.889 112.682 114.554 0.030 0.000 2.910 230 T HA 0.395 4.757 4.350 0.021 0.000 0.279 230 T C 1.643 176.329 174.700 -0.024 0.000 0.989 230 T CA -0.148 61.966 62.100 0.023 0.000 0.968 230 T CB 0.807 69.615 68.868 -0.101 0.000 1.135 230 T HN 0.815 nan 8.240 nan 0.000 0.562 231 S N -0.406 115.047 115.700 -0.412 0.000 2.500 231 S HA -0.086 4.396 4.470 0.021 0.000 0.239 231 S C 1.463 175.891 174.600 -0.286 0.000 0.989 231 S CA 0.310 57.979 58.200 -0.886 0.000 0.951 231 S CB -0.574 61.820 63.200 -1.343 0.000 0.759 231 S HN 0.720 nan 8.310 nan 0.000 0.523 232 R N 0.423 120.776 120.500 -0.245 0.000 2.427 232 R HA 0.310 4.662 4.340 0.021 0.000 0.262 232 R C 1.314 177.241 176.300 -0.621 0.000 0.943 232 R CA 0.304 56.263 56.100 -0.235 0.000 1.081 232 R CB 0.044 30.239 30.300 -0.175 0.000 1.166 232 R HN 0.519 nan 8.270 nan 0.000 0.534 233 G N 2.303 110.665 108.800 -0.730 0.000 2.153 233 G HA2 -0.287 3.686 3.960 0.021 0.000 0.252 233 G HA3 -0.287 3.686 3.960 0.021 0.000 0.252 233 G C 0.231 174.890 174.900 -0.401 0.000 0.994 233 G CA 0.820 45.344 45.100 -0.960 0.000 0.698 233 G HN 0.476 nan 8.290 nan 0.000 0.521 234 I N -3.703 116.699 120.570 -0.281 0.000 3.100 234 I HA 0.786 4.969 4.170 0.021 0.000 0.312 234 I C 0.622 176.617 176.117 -0.203 0.000 1.063 234 I CA -1.894 59.274 61.300 -0.221 0.000 1.031 234 I CB 1.240 39.117 38.000 -0.206 0.000 1.243 234 I HN 0.023 nan 8.210 nan 0.000 0.483 235 R N 2.372 122.723 120.500 -0.249 0.000 2.458 235 R HA 0.341 4.693 4.340 0.021 0.000 0.303 235 R C -0.099 176.043 176.300 -0.264 0.000 1.013 235 R CA 0.071 56.023 56.100 -0.246 0.000 1.026 235 R CB 0.428 30.574 30.300 -0.257 0.000 0.948 235 R HN 0.875 nan 8.270 nan 0.000 0.417 236 A N 3.313 125.934 122.820 -0.333 0.000 2.498 236 A HA 0.027 4.360 4.320 0.021 0.000 0.239 236 A C 1.337 178.526 177.584 -0.659 0.000 1.068 236 A CA 0.396 52.100 52.037 -0.554 0.000 0.766 236 A CB 0.406 18.887 19.000 -0.864 0.000 1.003 236 A HN 1.008 nan 8.150 nan 0.000 0.497 237 S N 1.491 116.890 115.700 -0.501 0.000 2.447 237 S HA -0.161 4.321 4.470 0.021 0.000 0.233 237 S C 1.191 175.685 174.600 -0.176 0.000 1.006 237 S CA 1.614 59.663 58.200 -0.252 0.000 0.957 237 S CB -0.669 62.471 63.200 -0.101 0.000 0.773 237 S HN 1.090 nan 8.310 nan 0.000 0.507 238 F N 1.593 121.559 119.950 0.027 0.000 2.743 238 F HA 0.482 5.020 4.527 0.019 0.000 0.297 238 F C 0.955 176.784 175.800 0.047 0.000 1.131 238 F CA -0.715 57.306 58.000 0.035 0.000 1.426 238 F CB -1.051 37.964 39.000 0.025 0.000 1.116 238 F HN 0.105 nan 8.300 nan 0.000 0.583 239 S N 1.935 117.554 115.700 -0.135 0.000 2.533 239 S HA 0.100 4.582 4.470 0.021 0.000 0.282 239 S C 0.353 175.027 174.600 0.124 0.000 1.304 239 S CA -0.621 57.617 58.200 0.064 0.000 1.063 239 S CB -0.218 62.934 63.200 -0.079 0.000 0.881 239 S HN 0.298 nan 8.310 nan 0.000 0.493 240 N N 2.511 121.264 118.700 0.089 0.000 2.371 240 N HA 0.346 5.098 4.740 0.021 0.000 0.243 240 N C -0.391 175.130 175.510 0.018 0.000 1.287 240 N CA 0.242 53.263 53.050 -0.049 0.000 0.911 240 N CB 0.219 38.645 38.487 -0.102 0.000 1.142 240 N HN 0.732 nan 8.380 nan 0.000 0.451 241 Y N -3.170 117.127 120.300 -0.006 0.000 2.896 241 Y HA 0.792 5.353 4.550 0.019 0.000 0.317 241 Y C 0.349 176.245 175.900 -0.007 0.000 1.444 241 Y CA -0.879 57.208 58.100 -0.022 0.000 1.084 241 Y CB 0.556 38.986 38.460 -0.050 0.000 1.382 241 Y HN 0.770 nan 8.280 nan 0.000 0.471 242 G N -0.582 108.390 108.800 0.286 0.000 2.434 242 G HA2 0.113 4.085 3.960 0.021 0.000 0.671 242 G HA3 0.113 4.085 3.960 0.021 0.000 0.671 242 G C 0.206 175.168 174.900 0.103 0.000 1.280 242 G CA 0.260 45.473 45.100 0.188 0.000 0.975 242 G HN 1.812 nan 8.290 nan 0.000 0.510 243 V N -2.825 117.135 119.914 0.077 0.000 2.626 243 V HA 0.068 4.200 4.120 0.021 0.000 0.252 243 V C 1.703 177.830 176.094 0.053 0.000 1.067 243 V CA 2.686 65.022 62.300 0.061 0.000 1.081 243 V CB -0.354 31.498 31.823 0.050 0.000 0.686 243 V HN 0.573 nan 8.190 nan 0.000 0.468 244 D N 0.555 120.982 120.400 0.046 0.000 2.340 244 D HA 0.163 4.815 4.640 0.021 0.000 0.220 244 D C 0.686 177.012 176.300 0.045 0.000 1.039 244 D CA 0.320 54.345 54.000 0.040 0.000 0.866 244 D CB 0.495 41.314 40.800 0.032 0.000 0.913 244 D HN 0.436 nan 8.370 nan 0.000 0.523 245 V N 2.182 122.128 119.914 0.054 0.000 2.455 245 V HA 0.002 4.134 4.120 0.021 0.000 0.273 245 V C 1.185 177.326 176.094 0.079 0.000 1.045 245 V CA 0.037 62.377 62.300 0.066 0.000 0.976 245 V CB 1.698 33.567 31.823 0.078 0.000 0.993 245 V HN -0.033 nan 8.190 nan 0.000 0.475 246 D N 3.553 123.998 120.400 0.075 0.000 2.216 246 D HA 0.152 4.804 4.640 0.021 0.000 0.208 246 D C 0.166 176.520 176.300 0.089 0.000 0.960 246 D CA 1.011 55.054 54.000 0.072 0.000 0.861 246 D CB 0.740 41.573 40.800 0.054 0.000 0.985 246 D HN 0.486 nan 8.370 nan 0.000 0.493 247 L N -2.890 118.396 121.223 0.106 0.000 2.947 247 L HA 0.786 5.138 4.340 0.021 0.000 0.272 247 L C -1.464 175.506 176.870 0.167 0.000 1.071 247 L CA -1.603 53.316 54.840 0.132 0.000 0.987 247 L CB 1.239 43.340 42.059 0.070 0.000 1.577 247 L HN -0.199 nan 8.230 nan 0.000 0.373 248 A N -0.880 122.055 122.820 0.192 0.000 2.485 248 A HA 1.115 5.447 4.320 0.021 0.000 0.292 248 A C -0.924 176.744 177.584 0.141 0.000 1.147 248 A CA -0.103 52.057 52.037 0.205 0.000 0.750 248 A CB 1.584 20.795 19.000 0.352 0.000 1.331 248 A HN 2.167 nan 8.150 nan 0.000 0.419 249 A N -0.100 122.790 122.820 0.118 0.000 2.599 249 A HA 0.850 5.182 4.320 0.021 0.000 0.290 249 A C -3.191 174.397 177.584 0.007 0.000 1.101 249 A CA -1.499 50.565 52.037 0.045 0.000 0.674 249 A CB 0.757 19.785 19.000 0.048 0.000 1.277 249 A HN 0.462 nan 8.150 nan 0.000 0.419 250 P HA 0.210 nan 4.420 nan 0.000 0.260 250 P C 0.619 177.903 177.300 -0.027 0.000 1.185 250 P CA 1.077 64.107 63.100 -0.117 0.000 0.763 250 P CB 0.504 31.853 31.700 -0.585 0.000 0.776 251 G N 2.578 111.474 108.800 0.159 0.000 4.110 251 G HA2 0.145 4.117 3.960 0.021 0.000 0.292 251 G HA3 0.145 4.117 3.960 0.021 0.000 0.292 251 G C -0.220 174.890 174.900 0.349 0.000 1.020 251 G CA 0.079 45.322 45.100 0.238 0.000 0.808 251 G HN 0.481 nan 8.290 nan 0.000 0.474 252 Q N 0.432 120.437 119.800 0.341 0.000 2.309 252 Q HA 0.387 4.739 4.340 0.021 0.000 0.273 252 Q C -1.204 175.047 176.000 0.419 0.000 1.040 252 Q CA -0.614 55.401 55.803 0.353 0.000 0.834 252 Q CB 1.676 30.582 28.738 0.279 0.000 1.345 252 Q HN 0.110 nan 8.270 nan 0.000 0.414 253 D N 1.858 122.469 120.400 0.351 0.000 2.705 253 D HA -0.162 4.491 4.640 0.021 0.000 0.240 253 D C -0.893 175.845 176.300 0.729 0.000 1.137 253 D CA 0.729 55.004 54.000 0.458 0.000 0.677 253 D CB -0.414 40.526 40.800 0.235 0.000 1.049 253 D HN 0.324 nan 8.370 nan 0.000 0.427 254 I N 0.950 121.781 120.570 0.436 0.000 2.304 254 I HA 0.296 4.478 4.170 0.021 0.000 0.291 254 I C 0.528 176.761 176.117 0.194 0.000 1.018 254 I CA -0.798 60.522 61.300 0.032 0.000 1.260 254 I CB 0.877 38.822 38.000 -0.091 0.000 1.390 254 I HN 0.058 nan 8.210 nan 0.000 0.475 255 L N 6.426 127.694 121.223 0.075 0.000 2.276 255 L HA 0.548 4.901 4.340 0.021 0.000 0.286 255 L C 0.226 176.968 176.870 -0.213 0.000 1.061 255 L CA 0.902 55.584 54.840 -0.264 0.000 0.807 255 L CB 1.171 42.908 42.059 -0.537 0.000 1.177 255 L HN 0.749 nan 8.230 nan 0.000 0.429 256 S N 1.325 116.810 115.700 -0.358 0.000 2.843 256 S HA 0.622 5.105 4.470 0.021 0.000 0.301 256 S C -1.057 173.410 174.600 -0.221 0.000 1.206 256 S CA -0.036 57.910 58.200 -0.424 0.000 0.875 256 S CB 1.230 63.866 63.200 -0.940 0.000 1.248 256 S HN 0.760 nan 8.310 nan 0.000 0.555 257 T N 0.855 115.255 114.554 -0.257 0.000 2.743 257 T HA 0.670 5.032 4.350 0.021 0.000 0.293 257 T C 0.244 174.820 174.700 -0.207 0.000 0.945 257 T CA -0.248 61.644 62.100 -0.346 0.000 1.030 257 T CB 0.195 68.691 68.868 -0.620 0.000 0.912 257 T HN 1.051 nan 8.240 nan 0.000 0.483 258 V N -0.319 119.510 119.914 -0.142 0.000 3.119 258 V HA 0.729 4.861 4.120 0.021 0.000 0.309 258 V C -1.038 174.916 176.094 -0.233 0.000 1.304 258 V CA -1.113 61.168 62.300 -0.031 0.000 1.057 258 V CB 1.813 33.746 31.823 0.183 0.000 1.150 258 V HN 0.903 nan 8.190 nan 0.000 0.474 259 D N -0.803 119.230 120.400 -0.613 0.000 2.433 259 D HA 0.418 5.070 4.640 0.021 0.000 0.236 259 D C 0.851 176.928 176.300 -0.371 0.000 1.026 259 D CA 0.302 53.848 54.000 -0.757 0.000 0.884 259 D CB 2.628 42.536 40.800 -1.487 0.000 1.384 259 D HN 0.791 nan 8.370 nan 0.000 0.477 260 S N 0.887 116.461 115.700 -0.210 0.000 2.461 260 S HA 0.078 4.560 4.470 0.021 0.000 0.228 260 S C 1.314 175.956 174.600 0.070 0.000 1.005 260 S CA -0.033 58.150 58.200 -0.030 0.000 0.942 260 S CB -0.188 62.985 63.200 -0.045 0.000 0.776 260 S HN 0.513 nan 8.310 nan 0.000 0.514 261 G N 1.770 110.603 108.800 0.054 0.000 2.391 261 G HA2 0.308 4.281 3.960 0.021 0.000 0.234 261 G HA3 0.308 4.281 3.960 0.021 0.000 0.234 261 G C 0.867 175.969 174.900 0.338 0.000 1.284 261 G CA 0.289 45.497 45.100 0.180 0.000 0.873 261 G HN 0.446 nan 8.290 nan 0.000 0.549 262 T N -0.453 114.170 114.554 0.115 0.000 3.051 262 T HA 0.125 4.487 4.350 0.021 0.000 0.255 262 T C 1.858 176.488 174.700 -0.116 0.000 1.085 262 T CA 0.427 62.534 62.100 0.012 0.000 1.109 262 T CB 0.279 69.099 68.868 -0.081 0.000 0.921 262 T HN 0.477 nan 8.240 nan 0.000 0.488 263 R N 0.135 120.513 120.500 -0.204 0.000 2.171 263 R HA 0.451 4.803 4.340 0.021 0.000 0.171 263 R C 0.614 176.945 176.300 0.051 0.000 1.662 263 R CA -0.315 55.428 56.100 -0.595 0.000 1.323 263 R CB 0.532 30.094 30.300 -1.230 0.000 1.180 263 R HN 0.095 nan 8.270 nan 0.000 0.474 264 R N 1.220 121.802 120.500 0.137 0.000 2.758 264 R HA 0.375 4.727 4.340 0.021 0.000 0.265 264 R C -2.566 173.933 176.300 0.331 0.000 1.016 264 R CA -2.099 54.212 56.100 0.352 0.000 1.040 264 R CB 1.107 31.547 30.300 0.233 0.000 1.152 264 R HN 0.002 nan 8.270 nan 0.000 0.503 265 P HA -0.063 nan 4.420 nan 0.000 0.263 265 P C -0.120 177.158 177.300 -0.037 0.000 1.195 265 P CA 0.303 63.331 63.100 -0.121 0.000 0.762 265 P CB 0.675 32.322 31.700 -0.088 0.000 0.799 266 V N 1.404 121.256 119.914 -0.104 0.000 2.996 266 V HA 0.145 4.278 4.120 0.021 0.000 0.235 266 V C 0.681 176.714 176.094 -0.102 0.000 1.205 266 V CA 1.145 63.405 62.300 -0.066 0.000 1.225 266 V CB 0.273 32.069 31.823 -0.045 0.000 0.995 266 V HN 0.713 nan 8.190 nan 0.000 0.484 267 S N -0.733 114.868 115.700 -0.164 0.000 2.543 267 S HA 0.382 4.864 4.470 0.021 0.000 0.274 267 S C -1.907 172.521 174.600 -0.287 0.000 1.149 267 S CA -0.874 57.214 58.200 -0.187 0.000 0.866 267 S CB 1.761 64.887 63.200 -0.123 0.000 1.111 267 S HN 0.146 nan 8.310 nan 0.000 0.457 268 D N 1.514 121.685 120.400 -0.381 0.000 2.525 268 D HA 0.508 5.161 4.640 0.021 0.000 0.235 268 D C 0.401 176.445 176.300 -0.427 0.000 1.137 268 D CA 0.948 54.563 54.000 -0.641 0.000 0.868 268 D CB 0.786 41.007 40.800 -0.966 0.000 1.180 268 D HN 0.982 nan 8.370 nan 0.000 0.465 269 A N 1.777 124.337 122.820 -0.433 0.000 2.567 269 A HA 0.730 5.062 4.320 0.021 0.000 0.289 269 A C -1.750 175.493 177.584 -0.570 0.000 1.177 269 A CA -0.799 51.053 52.037 -0.307 0.000 0.694 269 A CB 1.238 20.159 19.000 -0.131 0.000 1.292 269 A HN 0.447 nan 8.150 nan 0.000 0.425 270 Y N 0.060 120.367 120.300 0.012 0.000 2.457 270 Y HA 0.645 5.208 4.550 0.021 0.000 0.343 270 Y C 0.458 176.323 175.900 -0.058 0.000 0.994 270 Y CA -0.147 57.925 58.100 -0.047 0.000 1.031 270 Y CB 2.610 40.989 38.460 -0.135 0.000 1.246 270 Y HN 0.970 nan 8.280 nan 0.000 0.449 271 S N 1.136 116.892 115.700 0.094 0.000 2.618 271 S HA 0.750 5.232 4.470 0.021 0.000 0.277 271 S C -1.514 173.139 174.600 0.089 0.000 1.138 271 S CA -0.918 57.345 58.200 0.105 0.000 0.844 271 S CB 1.314 64.627 63.200 0.187 0.000 1.127 271 S HN 0.335 nan 8.310 nan 0.000 0.474 272 F N 1.158 121.231 119.950 0.206 0.000 2.394 272 F HA 0.639 5.173 4.527 0.011 0.000 0.340 272 F C 0.609 176.494 175.800 0.141 0.000 1.105 272 F CA -0.319 57.810 58.000 0.215 0.000 1.124 272 F CB 1.348 40.444 39.000 0.159 0.000 1.145 272 F HN 0.380 nan 8.300 nan 0.000 0.505 273 M N 2.317 122.084 119.600 0.279 0.000 2.619 273 M HA 0.722 5.214 4.480 0.021 0.000 0.297 273 M C -0.908 175.434 176.300 0.070 0.000 1.229 273 M CA -0.895 54.407 55.300 0.002 0.000 0.860 273 M CB 2.532 34.856 32.600 -0.460 0.000 1.741 273 M HN 0.619 nan 8.290 nan 0.000 0.462 274 A N 0.855 123.674 122.820 -0.002 0.000 2.356 274 A HA 1.034 5.366 4.320 0.021 0.000 0.323 274 A C -0.329 177.138 177.584 -0.196 0.000 1.119 274 A CA -0.325 51.727 52.037 0.025 0.000 0.790 274 A CB 1.578 20.623 19.000 0.075 0.000 1.273 274 A HN 1.038 nan 8.150 nan 0.000 0.452 275 G N -0.765 107.990 108.800 -0.076 0.000 2.329 275 G HA2 0.440 4.413 3.960 0.021 0.000 0.308 275 G HA3 0.440 4.413 3.960 0.021 0.000 0.308 275 G C 0.278 175.301 174.900 0.204 0.000 1.587 275 G CA 0.559 45.576 45.100 -0.138 0.000 0.978 275 G HN 1.695 nan 8.290 nan 0.000 0.685 276 T N -1.564 113.138 114.554 0.248 0.000 2.977 276 T HA -0.043 4.319 4.350 0.021 0.000 0.271 276 T C 2.338 177.114 174.700 0.128 0.000 1.105 276 T CA 2.337 64.556 62.100 0.199 0.000 1.116 276 T CB -0.110 68.856 68.868 0.164 0.000 0.878 276 T HN 0.563 nan 8.240 nan 0.000 0.509 277 S N 1.194 116.954 115.700 0.102 0.000 2.399 277 S HA 0.011 4.494 4.470 0.021 0.000 0.231 277 S C 1.779 176.410 174.600 0.051 0.000 1.022 277 S CA 1.356 59.608 58.200 0.088 0.000 0.983 277 S CB -0.387 62.924 63.200 0.185 0.000 0.803 277 S HN 0.396 nan 8.310 nan 0.000 0.480 278 M N 0.721 120.372 119.600 0.085 0.000 2.388 278 M HA 0.260 4.752 4.480 0.021 0.000 0.265 278 M C 2.133 178.580 176.300 0.246 0.000 1.088 278 M CA 0.689 56.072 55.300 0.138 0.000 1.134 278 M CB -0.742 31.946 32.600 0.147 0.000 1.384 278 M HN 0.279 nan 8.290 nan 0.000 0.447 279 A N -0.562 122.387 122.820 0.216 0.000 1.898 279 A HA -0.117 4.216 4.320 0.021 0.000 0.216 279 A C 2.265 179.980 177.584 0.219 0.000 1.181 279 A CA 2.118 54.290 52.037 0.225 0.000 0.620 279 A CB -1.217 17.879 19.000 0.161 0.000 0.819 279 A HN 0.431 nan 8.150 nan 0.000 0.442 280 T N 0.984 115.627 114.554 0.149 0.000 2.635 280 T HA -0.109 4.253 4.350 0.021 0.000 0.267 280 T C -0.288 174.471 174.700 0.100 0.000 1.040 280 T CA 1.863 64.027 62.100 0.107 0.000 1.156 280 T CB -1.248 67.663 68.868 0.073 0.000 0.863 280 T HN 0.480 nan 8.240 nan 0.000 0.430 281 P HA -0.091 nan 4.420 nan 0.000 0.220 281 P C 0.810 178.111 177.300 0.003 0.000 1.148 281 P CA 1.356 64.469 63.100 0.021 0.000 0.803 281 P CB -0.175 31.510 31.700 -0.024 0.000 0.782 282 H N -0.457 118.659 119.070 0.077 0.000 2.319 282 H HA -0.083 4.491 4.556 0.031 0.000 0.299 282 H C 2.018 177.378 175.328 0.054 0.000 1.092 282 H CA 1.500 57.598 56.048 0.084 0.000 1.302 282 H CB -0.824 28.991 29.762 0.089 0.000 1.373 282 H HN -0.116 nan 8.280 nan 0.000 0.497 283 V N -0.285 119.733 119.914 0.173 0.000 2.427 283 V HA -0.217 3.916 4.120 0.021 0.000 0.248 283 V C 2.216 178.349 176.094 0.064 0.000 1.051 283 V CA 1.870 64.230 62.300 0.101 0.000 1.048 283 V CB -0.353 31.523 31.823 0.087 0.000 0.666 283 V HN 0.402 nan 8.190 nan 0.000 0.456 284 S N 0.728 116.462 115.700 0.057 0.000 2.368 284 S HA -0.109 4.373 4.470 0.021 0.000 0.224 284 S C 2.103 176.720 174.600 0.028 0.000 1.029 284 S CA 1.346 59.568 58.200 0.037 0.000 0.988 284 S CB -0.656 62.565 63.200 0.034 0.000 0.838 284 S HN 0.677 nan 8.310 nan 0.000 0.462 285 G N 1.525 110.341 108.800 0.027 0.000 2.421 285 G HA2 -0.159 3.814 3.960 0.021 0.000 0.216 285 G HA3 -0.159 3.814 3.960 0.021 0.000 0.216 285 G C 1.461 176.376 174.900 0.025 0.000 1.171 285 G CA 1.036 46.149 45.100 0.021 0.000 0.775 285 G HN 0.419 nan 8.290 nan 0.000 0.543 286 V N 1.768 121.701 119.914 0.031 0.000 2.295 286 V HA -0.160 3.972 4.120 0.021 0.000 0.246 286 V C 3.357 179.451 176.094 0.000 0.000 1.049 286 V CA 1.979 64.287 62.300 0.013 0.000 1.024 286 V CB -1.067 30.768 31.823 0.020 0.000 0.648 286 V HN 0.490 nan 8.190 nan 0.000 0.447 287 A N 0.335 123.159 122.820 0.007 0.000 1.903 287 A HA -0.284 4.049 4.320 0.021 0.000 0.219 287 A C 2.444 180.021 177.584 -0.011 0.000 1.191 287 A CA 2.784 54.819 52.037 -0.003 0.000 0.638 287 A CB -1.003 18.001 19.000 0.007 0.000 0.823 287 A HN 0.637 nan 8.150 nan 0.000 0.451 288 A N -0.637 122.182 122.820 -0.002 0.000 1.933 288 A HA -0.008 4.324 4.320 0.021 0.000 0.218 288 A C 2.197 179.776 177.584 -0.008 0.000 1.175 288 A CA 1.483 53.517 52.037 -0.004 0.000 0.628 288 A CB -0.581 18.422 19.000 0.003 0.000 0.814 288 A HN 0.499 nan 8.150 nan 0.000 0.444 289 L N -0.576 120.648 121.223 0.000 0.000 1.994 289 L HA -0.184 4.168 4.340 0.021 0.000 0.208 289 L C 2.540 179.372 176.870 -0.064 0.000 1.071 289 L CA 1.330 56.174 54.840 0.006 0.000 0.745 289 L CB -0.768 41.303 42.059 0.019 0.000 0.892 289 L HN 0.241 nan 8.230 nan 0.000 0.431 290 V N 0.344 120.212 119.914 -0.077 0.000 2.324 290 V HA -0.320 3.812 4.120 0.021 0.000 0.250 290 V C 2.301 178.314 176.094 -0.135 0.000 1.060 290 V CA 2.028 64.257 62.300 -0.119 0.000 1.042 290 V CB -0.428 31.349 31.823 -0.078 0.000 0.650 290 V HN 0.334 nan 8.190 nan 0.000 0.450 291 I N 0.825 121.344 120.570 -0.086 0.000 2.202 291 I HA -0.201 3.982 4.170 0.021 0.000 0.242 291 I C 2.697 178.766 176.117 -0.080 0.000 1.091 291 I CA 1.627 62.884 61.300 -0.072 0.000 1.368 291 I CB -0.571 37.405 38.000 -0.040 0.000 1.058 291 I HN 0.459 nan 8.210 nan 0.000 0.410 292 S N 1.454 117.119 115.700 -0.057 0.000 2.383 292 S HA -0.201 4.281 4.470 0.021 0.000 0.229 292 S C 2.184 176.737 174.600 -0.078 0.000 1.030 292 S CA 1.060 59.261 58.200 0.002 0.000 1.002 292 S CB -0.669 62.591 63.200 0.100 0.000 0.829 292 S HN 0.422 nan 8.310 nan 0.000 0.467 293 A N 1.892 124.452 122.820 -0.432 0.000 1.929 293 A HA 0.483 4.815 4.320 0.021 0.000 0.216 293 A C 2.520 179.852 177.584 -0.421 0.000 1.176 293 A CA 1.361 52.801 52.037 -0.995 0.000 0.628 293 A CB -1.346 16.821 19.000 -1.389 0.000 0.816 293 A HN 0.832 nan 8.150 nan 0.000 0.444 294 A N 0.587 123.254 122.820 -0.256 0.000 1.933 294 A HA -0.183 4.149 4.320 0.021 0.000 0.218 294 A C 1.852 179.388 177.584 -0.080 0.000 1.175 294 A CA 1.714 53.667 52.037 -0.140 0.000 0.628 294 A CB -0.625 18.312 19.000 -0.105 0.000 0.814 294 A HN 0.526 nan 8.150 nan 0.000 0.444 295 N N 0.773 119.438 118.700 -0.058 0.000 2.149 295 N HA -0.160 4.593 4.740 0.021 0.000 0.188 295 N C 2.029 177.547 175.510 0.014 0.000 1.019 295 N CA 1.853 54.895 53.050 -0.013 0.000 0.857 295 N CB -0.543 37.947 38.487 0.005 0.000 0.997 295 N HN 0.665 nan 8.380 nan 0.000 0.426 296 S N 0.128 115.851 115.700 0.038 0.000 2.423 296 S HA -0.069 4.414 4.470 0.021 0.000 0.231 296 S C 1.574 176.214 174.600 0.066 0.000 1.014 296 S CA 1.018 59.283 58.200 0.108 0.000 0.965 296 S CB -0.438 62.942 63.200 0.300 0.000 0.785 296 S HN 0.172 nan 8.310 nan 0.000 0.495 297 V N -1.673 118.254 119.914 0.023 0.000 3.099 297 V HA 0.441 4.573 4.120 0.021 0.000 0.356 297 V C 0.093 176.187 176.094 0.001 0.000 1.364 297 V CA -0.566 61.742 62.300 0.013 0.000 1.229 297 V CB -1.539 30.284 31.823 0.000 0.000 1.227 297 V HN 0.382 nan 8.190 nan 0.000 0.493 298 N N 1.557 120.258 118.700 0.002 0.000 2.727 298 N HA -0.211 4.541 4.740 0.021 0.000 0.249 298 N C -0.090 175.414 175.510 -0.010 0.000 1.048 298 N CA 1.263 54.312 53.050 -0.002 0.000 0.714 298 N CB -0.623 37.865 38.487 0.002 0.000 0.959 298 N HN 0.847 nan 8.380 nan 0.000 0.544 299 K N 0.777 121.166 120.400 -0.019 0.000 2.394 299 K HA 0.281 4.614 4.320 0.021 0.000 0.260 299 K C -0.544 176.039 176.600 -0.027 0.000 0.967 299 K CA -0.637 55.635 56.287 -0.025 0.000 0.855 299 K CB 0.932 33.411 32.500 -0.035 0.000 1.101 299 K HN -0.005 nan 8.250 nan 0.000 0.433 300 N N 3.784 122.471 118.700 -0.022 0.000 2.518 300 N HA 0.344 5.096 4.740 0.021 0.000 0.283 300 N C -1.228 174.269 175.510 -0.023 0.000 1.119 300 N CA -0.176 52.861 53.050 -0.021 0.000 0.983 300 N CB 0.700 39.177 38.487 -0.016 0.000 1.139 300 N HN 0.498 nan 8.380 nan 0.000 0.465 301 L N 1.817 123.026 121.223 -0.024 0.000 2.381 301 L HA 0.358 4.711 4.340 0.021 0.000 0.274 301 L C 0.636 177.496 176.870 -0.017 0.000 0.988 301 L CA -0.924 53.903 54.840 -0.023 0.000 0.824 301 L CB 1.863 43.904 42.059 -0.030 0.000 1.263 301 L HN 0.549 nan 8.230 nan 0.000 0.410 302 T N -0.646 113.900 114.554 -0.013 0.000 2.860 302 T HA 0.223 4.585 4.350 0.021 0.000 0.299 302 T C -1.875 172.821 174.700 -0.006 0.000 1.045 302 T CA -1.492 60.603 62.100 -0.008 0.000 1.071 302 T CB 1.057 69.922 68.868 -0.005 0.000 0.985 302 T HN 0.300 nan 8.240 nan 0.000 0.537 303 P HA -0.152 nan 4.420 nan 0.000 0.216 303 P C 1.714 179.015 177.300 0.003 0.000 1.154 303 P CA 1.831 64.932 63.100 0.002 0.000 0.865 303 P CB -0.377 31.327 31.700 0.007 0.000 0.789 304 A N -0.135 122.687 122.820 0.003 0.000 1.883 304 A HA -0.260 4.072 4.320 0.021 0.000 0.217 304 A C 2.197 179.781 177.584 0.000 0.000 1.186 304 A CA 1.919 53.958 52.037 0.004 0.000 0.624 304 A CB -1.300 17.702 19.000 0.004 0.000 0.822 304 A HN 0.199 nan 8.150 nan 0.000 0.444 305 E N -0.938 119.259 120.200 -0.004 0.000 2.077 305 E HA -0.176 4.186 4.350 0.021 0.000 0.193 305 E C 1.947 178.540 176.600 -0.012 0.000 0.989 305 E CA 1.161 57.556 56.400 -0.009 0.000 0.800 305 E CB -0.227 29.465 29.700 -0.012 0.000 0.746 305 E HN 0.475 nan 8.360 nan 0.000 0.452 306 L N 1.753 122.969 121.223 -0.011 0.000 2.046 306 L HA -0.187 4.165 4.340 0.021 0.000 0.208 306 L C 2.244 179.110 176.870 -0.007 0.000 1.077 306 L CA 1.909 56.741 54.840 -0.014 0.000 0.747 306 L CB -0.398 41.653 42.059 -0.013 0.000 0.896 306 L HN -0.078 nan 8.230 nan 0.000 0.432 307 K N -0.095 120.305 120.400 0.000 0.000 2.057 307 K HA -0.184 4.149 4.320 0.021 0.000 0.207 307 K C 1.900 178.503 176.600 0.005 0.000 1.049 307 K CA 2.042 58.333 56.287 0.007 0.000 0.931 307 K CB -0.679 31.829 32.500 0.013 0.000 0.714 307 K HN 0.510 nan 8.250 nan 0.000 0.440 308 D N 0.358 120.759 120.400 0.002 0.000 2.144 308 D HA -0.097 4.555 4.640 0.021 0.000 0.199 308 D C 1.991 178.288 176.300 -0.006 0.000 0.984 308 D CA 1.516 55.516 54.000 -0.000 0.000 0.834 308 D CB -0.703 40.096 40.800 -0.001 0.000 0.955 308 D HN 0.116 nan 8.370 nan 0.000 0.465 309 V N 0.416 120.323 119.914 -0.012 0.000 2.287 309 V HA -0.188 3.944 4.120 0.021 0.000 0.248 309 V C 2.904 178.987 176.094 -0.018 0.000 1.053 309 V CA 1.583 63.871 62.300 -0.020 0.000 1.027 309 V CB -0.447 31.358 31.823 -0.029 0.000 0.646 309 V HN 0.546 nan 8.190 nan 0.000 0.447 310 L N -0.740 120.476 121.223 -0.012 0.000 2.056 310 L HA -0.123 4.229 4.340 0.021 0.000 0.207 310 L C 2.413 179.280 176.870 -0.005 0.000 1.078 310 L CA 1.034 55.869 54.840 -0.008 0.000 0.749 310 L CB -0.589 41.472 42.059 0.002 0.000 0.901 310 L HN 0.183 nan 8.230 nan 0.000 0.433 311 V N -0.397 119.518 119.914 0.001 0.000 2.427 311 V HA -0.214 3.919 4.120 0.021 0.000 0.248 311 V C 2.539 178.629 176.094 -0.006 0.000 1.051 311 V CA 1.939 64.241 62.300 0.004 0.000 1.048 311 V CB -0.366 31.466 31.823 0.015 0.000 0.666 311 V HN 0.622 nan 8.190 nan 0.000 0.456 312 S N -0.012 115.682 115.700 -0.010 0.000 2.527 312 S HA -0.072 4.410 4.470 0.021 0.000 0.222 312 S C 1.576 176.162 174.600 -0.023 0.000 0.985 312 S CA 0.865 59.057 58.200 -0.013 0.000 0.921 312 S CB -0.297 62.897 63.200 -0.010 0.000 0.772 312 S HN 0.690 nan 8.310 nan 0.000 0.529 313 T N 0.537 115.075 114.554 -0.027 0.000 3.214 313 T HA 0.249 4.611 4.350 0.021 0.000 0.264 313 T C 0.513 175.186 174.700 -0.044 0.000 1.012 313 T CA -0.049 62.031 62.100 -0.033 0.000 0.901 313 T CB -0.529 68.320 68.868 -0.031 0.000 1.070 313 T HN 0.448 nan 8.240 nan 0.000 0.561 314 T N 1.387 115.906 114.554 -0.058 0.000 2.898 314 T HA 0.467 4.830 4.350 0.021 0.000 0.301 314 T C 0.520 175.154 174.700 -0.109 0.000 1.049 314 T CA -0.549 61.497 62.100 -0.091 0.000 1.095 314 T CB 1.030 69.819 68.868 -0.132 0.000 0.976 314 T HN 0.463 nan 8.240 nan 0.000 0.539 315 S N 2.181 117.811 115.700 -0.117 0.000 2.652 315 S HA 0.541 5.023 4.470 0.021 0.000 0.270 315 S C -2.581 171.914 174.600 -0.175 0.000 1.243 315 S CA -1.433 56.707 58.200 -0.100 0.000 0.999 315 S CB 0.299 63.470 63.200 -0.050 0.000 0.973 315 S HN 0.729 nan 8.310 nan 0.000 0.544 316 P HA 0.281 nan 4.420 nan 0.000 0.275 316 P C -0.594 176.681 177.300 -0.042 0.000 1.228 316 P CA -0.472 62.560 63.100 -0.115 0.000 0.786 316 P CB 0.160 31.863 31.700 0.005 0.000 0.927 317 F N -0.612 119.387 119.950 0.083 0.000 2.532 317 F HA 0.181 4.718 4.527 0.017 0.000 0.323 317 F C 1.910 177.733 175.800 0.039 0.000 1.234 317 F CA 0.295 58.314 58.000 0.032 0.000 1.323 317 F CB -0.950 38.036 39.000 -0.022 0.000 1.183 317 F HN 0.353 nan 8.300 nan 0.000 0.589 318 N N 0.362 119.125 118.700 0.105 0.000 2.719 318 N HA 0.502 5.255 4.740 0.021 0.000 0.243 318 N C 0.289 175.816 175.510 0.029 0.000 1.104 318 N CA 0.080 53.157 53.050 0.043 0.000 0.981 318 N CB -0.224 38.175 38.487 -0.147 0.000 1.290 318 N HN 1.179 nan 8.380 nan 0.000 0.513 319 G N -1.078 107.765 108.800 0.072 0.000 2.610 319 G HA2 0.295 4.268 3.960 0.021 0.000 0.304 319 G HA3 0.295 4.268 3.960 0.021 0.000 0.304 319 G C 0.842 175.769 174.900 0.044 0.000 1.309 319 G CA 0.476 45.597 45.100 0.036 0.000 0.906 319 G HN 1.540 nan 8.290 nan 0.000 0.521 320 R N -1.123 119.379 120.500 0.003 0.000 2.299 320 R HA 0.733 5.085 4.340 0.021 0.000 0.197 320 R C 1.389 177.640 176.300 -0.081 0.000 0.971 320 R CA 1.605 57.702 56.100 -0.004 0.000 1.030 320 R CB -0.952 29.343 30.300 -0.009 0.000 0.932 320 R HN 2.034 nan 8.270 nan 0.000 0.477 321 L N -0.529 120.616 121.223 -0.131 0.000 0.595 321 L HA -0.234 4.118 4.340 0.021 0.000 0.356 321 L C 0.592 177.343 176.870 -0.197 0.000 1.004 321 L CA 0.243 54.948 54.840 -0.225 0.000 1.223 321 L CB -0.607 41.202 42.059 -0.415 0.000 0.049 321 L HN 0.422 nan 8.230 nan 0.000 0.097 322 D N 1.200 121.476 120.400 -0.206 0.000 2.248 322 D HA -0.180 4.473 4.640 0.021 0.000 0.189 322 D C 0.812 176.960 176.300 -0.254 0.000 1.011 322 D CA 2.183 56.055 54.000 -0.213 0.000 0.868 322 D CB 0.324 40.987 40.800 -0.228 0.000 0.931 322 D HN 0.356 nan 8.370 nan 0.000 0.449 323 R N -1.496 118.830 120.500 -0.289 0.000 2.799 323 R HA 0.683 5.035 4.340 0.021 0.000 0.270 323 R C -0.700 175.475 176.300 -0.208 0.000 1.010 323 R CA -0.620 55.297 56.100 -0.305 0.000 0.916 323 R CB 1.122 31.110 30.300 -0.520 0.000 1.228 323 R HN 0.035 nan 8.270 nan 0.000 0.469 324 A N 1.165 123.923 122.820 -0.105 0.000 2.520 324 A HA 0.303 4.635 4.320 0.021 0.000 0.245 324 A C 0.070 177.643 177.584 -0.018 0.000 1.072 324 A CA 0.177 52.191 52.037 -0.039 0.000 0.761 324 A CB -0.010 19.009 19.000 0.031 0.000 1.004 324 A HN 0.402 nan 8.150 nan 0.000 0.499 325 L N 2.506 123.699 121.223 -0.049 0.000 3.165 325 L HA 0.502 4.854 4.340 0.021 0.000 0.327 325 L C 0.733 177.735 176.870 0.221 0.000 1.294 325 L CA 1.496 56.336 54.840 0.000 0.000 0.838 325 L CB -0.139 41.778 42.059 -0.237 0.000 1.274 325 L HN 1.687 nan 8.230 nan 0.000 0.590 326 G N 0.216 109.136 108.800 0.199 0.000 2.584 326 G HA2 -0.304 3.668 3.960 0.021 0.000 0.229 326 G HA3 -0.304 3.668 3.960 0.021 0.000 0.229 326 G C 0.705 175.768 174.900 0.271 0.000 1.320 326 G CA 0.262 45.489 45.100 0.212 0.000 0.891 326 G HN 0.744 nan 8.290 nan 0.000 0.573 327 S N -0.630 115.161 115.700 0.151 0.000 2.478 327 S HA 0.527 5.009 4.470 0.021 0.000 0.222 327 S C 1.428 175.952 174.600 -0.126 0.000 1.008 327 S CA 1.427 59.664 58.200 0.061 0.000 0.928 327 S CB 0.330 63.537 63.200 0.013 0.000 0.781 327 S HN 2.680 nan 8.310 nan 0.000 0.518 328 G N 0.318 108.910 108.800 -0.347 0.000 2.344 328 G HA2 0.349 4.322 3.960 0.021 0.000 0.282 328 G HA3 0.349 4.322 3.960 0.021 0.000 0.282 328 G C -1.698 172.830 174.900 -0.620 0.000 1.281 328 G CA -0.941 43.544 45.100 -1.026 0.000 0.877 328 G HN 0.270 nan 8.290 nan 0.000 0.494 329 I N 0.858 121.151 120.570 -0.463 0.000 2.396 329 I HA 0.381 4.563 4.170 0.021 0.000 0.292 329 I C 1.133 177.212 176.117 -0.064 0.000 0.999 329 I CA -0.722 60.511 61.300 -0.111 0.000 1.310 329 I CB 1.646 39.654 38.000 0.013 0.000 1.404 329 I HN 0.346 nan 8.210 nan 0.000 0.496 330 V N 6.096 126.006 119.914 -0.008 0.000 2.814 330 V HA -0.066 4.066 4.120 0.021 0.000 0.307 330 V C -0.194 175.895 176.094 -0.008 0.000 1.089 330 V CA 0.911 63.211 62.300 -0.001 0.000 1.212 330 V CB 0.905 32.748 31.823 0.033 0.000 0.912 330 V HN 0.799 nan 8.190 nan 0.000 0.497 331 D N 4.612 125.000 120.400 -0.019 0.000 2.336 331 D HA 0.471 5.123 4.640 0.021 0.000 0.248 331 D C 0.472 176.752 176.300 -0.033 0.000 1.326 331 D CA 0.162 54.147 54.000 -0.026 0.000 0.973 331 D CB 1.560 42.338 40.800 -0.035 0.000 1.255 331 D HN 0.606 nan 8.370 nan 0.000 0.558 332 A N 3.386 126.181 122.820 -0.041 0.000 2.019 332 A HA -0.152 4.181 4.320 0.021 0.000 0.219 332 A C 1.814 179.366 177.584 -0.053 0.000 1.164 332 A CA 1.573 53.577 52.037 -0.055 0.000 0.644 332 A CB -0.218 18.729 19.000 -0.089 0.000 0.805 332 A HN 0.651 nan 8.150 nan 0.000 0.449 333 E N -0.089 120.083 120.200 -0.048 0.000 2.028 333 E HA -0.062 4.300 4.350 0.021 0.000 0.191 333 E C 2.154 178.739 176.600 -0.025 0.000 0.988 333 E CA 1.006 57.387 56.400 -0.031 0.000 0.799 333 E CB -0.286 29.398 29.700 -0.027 0.000 0.755 333 E HN 0.488 nan 8.360 nan 0.000 0.447 334 A N 1.239 124.042 122.820 -0.029 0.000 1.902 334 A HA -0.088 4.245 4.320 0.021 0.000 0.217 334 A C 2.402 179.965 177.584 -0.035 0.000 1.181 334 A CA 1.830 53.850 52.037 -0.028 0.000 0.623 334 A CB -0.875 18.107 19.000 -0.029 0.000 0.818 334 A HN 0.433 nan 8.150 nan 0.000 0.443 335 A N -0.510 122.286 122.820 -0.040 0.000 1.865 335 A HA -0.062 4.270 4.320 0.021 0.000 0.217 335 A C 2.260 179.804 177.584 -0.067 0.000 1.191 335 A CA 1.979 53.987 52.037 -0.048 0.000 0.623 335 A CB -1.119 17.854 19.000 -0.044 0.000 0.826 335 A HN 0.412 nan 8.150 nan 0.000 0.444 336 V N 0.897 120.764 119.914 -0.078 0.000 2.295 336 V HA -0.265 3.867 4.120 0.021 0.000 0.246 336 V C 2.380 178.415 176.094 -0.099 0.000 1.049 336 V CA 2.186 64.412 62.300 -0.125 0.000 1.024 336 V CB -1.007 30.747 31.823 -0.115 0.000 0.648 336 V HN 0.555 nan 8.190 nan 0.000 0.447 337 N N 0.059 118.731 118.700 -0.047 0.000 2.149 337 N HA -0.172 4.580 4.740 0.021 0.000 0.188 337 N C 2.190 177.679 175.510 -0.035 0.000 1.019 337 N CA 1.831 54.866 53.050 -0.026 0.000 0.857 337 N CB -0.477 38.005 38.487 -0.009 0.000 0.997 337 N HN 0.517 nan 8.380 nan 0.000 0.426 338 S N 0.453 116.128 115.700 -0.041 0.000 2.370 338 S HA -0.114 4.368 4.470 0.021 0.000 0.226 338 S C 2.061 176.632 174.600 -0.047 0.000 1.033 338 S CA 1.744 59.921 58.200 -0.038 0.000 1.011 338 S CB -0.350 62.829 63.200 -0.036 0.000 0.852 338 S HN 0.231 nan 8.310 nan 0.000 0.457 339 V N -0.092 119.779 119.914 -0.071 0.000 2.951 339 V HA 0.324 4.457 4.120 0.021 0.000 0.255 339 V C 1.233 177.280 176.094 -0.080 0.000 1.088 339 V CA 0.310 62.562 62.300 -0.081 0.000 1.109 339 V CB -0.875 30.881 31.823 -0.111 0.000 0.724 339 V HN 0.404 nan 8.190 nan 0.000 0.471 340 L N 0.000 121.176 121.223 -0.079 0.000 2.949 340 L HA 0.000 4.352 4.340 0.021 0.000 0.249 340 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 340 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502