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 1gff_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MFQKFISKHN APINSTQLAA TKTPAVAAPV LSVPNLSRST ILINATTTAV DATA SEQUENCE TTHSGLCHVV RIDETNPTNH HALSIAGSLS NVPADMIAFA IRFEVADGVV DATA SEQUENCE PTAVPALYDV YPIETFNNGK AISFKDAVTI DSHPRTVGND VYAGIMLWSN DATA SEQUENCE AWTASTISGV LSVNQVNREA TVLQPLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.166 176.300 -0.224 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.243 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 F N 1.156 121.108 119.950 0.004 0.000 2.539 2 F HA 0.272 4.799 4.527 -0.000 0.000 0.340 2 F C 0.672 176.443 175.800 -0.048 0.000 1.185 2 F CA 0.210 58.222 58.000 0.021 0.000 1.333 2 F CB 0.225 39.257 39.000 0.054 0.000 1.152 2 F HN 0.428 nan 8.300 nan 0.000 0.602 3 Q N 2.491 122.355 119.800 0.106 0.000 2.256 3 Q HA 0.204 4.544 4.340 -0.000 0.000 0.254 3 Q C -0.661 175.041 176.000 -0.497 0.000 0.916 3 Q CA -0.577 55.042 55.803 -0.305 0.000 0.932 3 Q CB 1.052 29.409 28.738 -0.634 0.000 1.207 3 Q HN 0.489 nan 8.270 nan 0.000 0.426 4 K N 3.488 123.671 120.400 -0.362 0.000 2.379 4 K HA 0.095 4.415 4.320 -0.000 0.000 0.284 4 K C -0.781 175.571 176.600 -0.413 0.000 1.044 4 K CA 0.128 56.276 56.287 -0.231 0.000 0.974 4 K CB 0.297 32.733 32.500 -0.107 0.000 0.962 4 K HN 0.654 nan 8.250 nan 0.000 0.474 5 F N 4.566 124.532 119.950 0.026 0.000 2.735 5 F HA 0.329 4.856 4.527 0.000 0.000 0.304 5 F C -0.437 175.369 175.800 0.010 0.000 1.119 5 F CA -0.424 57.586 58.000 0.016 0.000 1.280 5 F CB 0.525 39.532 39.000 0.011 0.000 0.994 5 F HN 0.291 nan 8.300 nan 0.000 0.520 6 I N -0.476 120.167 120.570 0.122 0.000 2.498 6 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 6 I C -0.164 175.986 176.117 0.054 0.000 1.032 6 I CA -0.368 60.983 61.300 0.085 0.000 1.073 6 I CB 2.017 40.060 38.000 0.071 0.000 1.251 6 I HN -0.119 nan 8.210 nan 0.000 0.426 7 S N 4.613 120.345 115.700 0.053 0.000 2.595 7 S HA 0.509 4.979 4.470 -0.000 0.000 0.281 7 S C 0.433 175.070 174.600 0.063 0.000 1.117 7 S CA -0.650 57.582 58.200 0.053 0.000 0.873 7 S CB 1.702 64.930 63.200 0.046 0.000 1.108 7 S HN 0.594 nan 8.310 nan 0.000 0.477 8 K N 0.729 121.181 120.400 0.087 0.000 2.262 8 K HA 0.069 4.389 4.320 -0.000 0.000 0.200 8 K C 0.122 176.819 176.600 0.163 0.000 1.049 8 K CA 0.482 56.834 56.287 0.108 0.000 0.979 8 K CB -0.028 32.542 32.500 0.116 0.000 0.773 8 K HN 0.678 nan 8.250 nan 0.000 0.474 9 H N 0.422 119.519 119.070 0.045 0.000 3.013 9 H HA 0.233 4.789 4.556 -0.000 0.000 0.326 9 H C -1.433 173.916 175.328 0.035 0.000 0.973 9 H CA -0.337 55.737 56.048 0.044 0.000 1.369 9 H CB 0.516 30.313 29.762 0.057 0.000 1.598 9 H HN -0.007 nan 8.280 nan 0.000 0.518 10 N N 3.646 122.148 118.700 -0.330 0.000 2.955 10 N HA 0.295 5.035 4.740 -0.000 0.000 0.242 10 N C -0.136 175.135 175.510 -0.398 0.000 1.123 10 N CA -0.323 52.573 53.050 -0.258 0.000 0.949 10 N CB 1.276 39.690 38.487 -0.122 0.000 1.214 10 N HN 0.527 nan 8.380 nan 0.000 0.504 11 A N 2.339 124.875 122.820 -0.473 0.000 2.507 11 A HA 0.199 4.519 4.320 -0.000 0.000 0.235 11 A C -1.722 175.794 177.584 -0.113 0.000 1.070 11 A CA -0.698 51.166 52.037 -0.288 0.000 0.768 11 A CB -0.168 18.813 19.000 -0.032 0.000 1.011 11 A HN 0.329 nan 8.150 nan 0.000 0.502 12 P HA 0.063 nan 4.420 nan 0.000 0.270 12 P C 0.930 178.224 177.300 -0.009 0.000 1.227 12 P CA -0.043 63.046 63.100 -0.018 0.000 0.788 12 P CB 0.162 31.868 31.700 0.011 0.000 0.926 13 I N -1.970 118.597 120.570 -0.005 0.000 2.676 13 I HA -0.097 4.073 4.170 -0.000 0.000 0.259 13 I C -0.000 176.121 176.117 0.007 0.000 1.194 13 I CA 0.724 62.024 61.300 -0.000 0.000 1.473 13 I CB -0.944 37.056 38.000 0.000 0.000 1.096 13 I HN 0.188 nan 8.210 nan 0.000 0.443 14 N N 1.261 119.968 118.700 0.012 0.000 2.335 14 N HA 0.517 5.257 4.740 -0.000 0.000 0.304 14 N C -0.819 174.705 175.510 0.024 0.000 1.135 14 N CA -0.645 52.415 53.050 0.016 0.000 0.817 14 N CB 1.750 40.246 38.487 0.015 0.000 1.294 14 N HN 0.198 nan 8.380 nan 0.000 0.497 15 S N -1.222 114.490 115.700 0.020 0.000 2.521 15 S HA 0.570 5.040 4.470 -0.000 0.000 0.295 15 S C -0.744 173.864 174.600 0.014 0.000 1.098 15 S CA -0.827 57.385 58.200 0.020 0.000 0.999 15 S CB 1.621 64.829 63.200 0.014 0.000 1.034 15 S HN 0.482 nan 8.310 nan 0.000 0.483 16 T N 2.380 116.941 114.554 0.012 0.000 2.756 16 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 16 T C -0.403 174.293 174.700 -0.006 0.000 0.985 16 T CA -0.425 61.680 62.100 0.008 0.000 0.955 16 T CB 0.504 69.382 68.868 0.017 0.000 0.930 16 T HN 0.705 nan 8.240 nan 0.000 0.451 17 Q N 3.685 123.482 119.800 -0.005 0.000 2.289 17 Q HA 0.204 4.544 4.340 -0.000 0.000 0.273 17 Q C -0.660 175.333 176.000 -0.011 0.000 1.029 17 Q CA -0.271 55.526 55.803 -0.010 0.000 0.896 17 Q CB 0.657 29.392 28.738 -0.005 0.000 1.182 17 Q HN 0.461 nan 8.270 nan 0.000 0.385 18 L N 2.043 123.254 121.223 -0.020 0.000 2.322 18 L HA 0.786 5.126 4.340 -0.000 0.000 0.269 18 L C -1.073 175.789 176.870 -0.012 0.000 1.012 18 L CA -0.462 54.367 54.840 -0.019 0.000 0.815 18 L CB 1.892 43.929 42.059 -0.038 0.000 1.295 18 L HN 0.701 nan 8.230 nan 0.000 0.438 19 A N 2.813 125.629 122.820 -0.008 0.000 2.411 19 A HA 0.741 5.061 4.320 -0.000 0.000 0.303 19 A C -1.278 176.305 177.584 -0.002 0.000 1.038 19 A CA 0.145 52.180 52.037 -0.004 0.000 1.011 19 A CB 0.229 19.228 19.000 -0.002 0.000 1.505 19 A HN 1.535 nan 8.150 nan 0.000 0.380 20 A N 1.413 124.232 122.820 -0.002 0.000 2.549 20 A HA 0.695 5.015 4.320 -0.000 0.000 0.306 20 A C -0.170 177.412 177.584 -0.003 0.000 1.053 20 A CA 0.370 52.406 52.037 -0.002 0.000 0.892 20 A CB -0.055 18.943 19.000 -0.004 0.000 1.329 20 A HN 2.185 nan 8.150 nan 0.000 0.388 21 T N 1.426 115.978 114.554 -0.004 0.000 2.724 21 T HA 0.505 4.855 4.350 -0.000 0.000 0.324 21 T C 0.087 174.776 174.700 -0.019 0.000 1.071 21 T CA 0.568 62.664 62.100 -0.006 0.000 1.061 21 T CB 0.203 69.067 68.868 -0.006 0.000 0.990 21 T HN 0.728 nan 8.240 nan 0.000 0.543 22 K N 0.263 120.645 120.400 -0.031 0.000 2.578 22 K HA 0.390 4.710 4.320 -0.000 0.000 0.287 22 K C -1.048 175.501 176.600 -0.086 0.000 1.010 22 K CA -0.642 55.609 56.287 -0.059 0.000 0.889 22 K CB 1.707 34.164 32.500 -0.073 0.000 1.514 22 K HN 0.737 nan 8.250 nan 0.000 0.424 23 T N 0.799 115.283 114.554 -0.116 0.000 3.150 23 T HA 0.416 4.766 4.350 -0.000 0.000 0.383 23 T C -2.535 172.032 174.700 -0.222 0.000 1.313 23 T CA -1.679 60.336 62.100 -0.141 0.000 1.235 23 T CB 0.585 69.395 68.868 -0.096 0.000 1.088 23 T HN 0.080 nan 8.240 nan 0.000 0.556 24 P HA 0.335 nan 4.420 nan 0.000 0.235 24 P C 0.307 177.327 177.300 -0.465 0.000 1.765 24 P CA -0.105 62.660 63.100 -0.558 0.000 1.034 24 P CB -0.547 30.410 31.700 -1.239 0.000 1.984 25 A N 1.288 123.955 122.820 -0.255 0.000 2.251 25 A HA 0.187 4.507 4.320 -0.000 0.000 0.278 25 A C 1.736 179.259 177.584 -0.102 0.000 1.206 25 A CA -0.167 51.767 52.037 -0.172 0.000 0.822 25 A CB -0.251 18.691 19.000 -0.098 0.000 1.187 25 A HN 0.214 nan 8.150 nan 0.000 0.504 26 V N 0.170 120.065 119.914 -0.031 0.000 2.231 26 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 26 V C 2.042 178.248 176.094 0.185 0.000 1.054 26 V CA 2.773 65.151 62.300 0.130 0.000 1.015 26 V CB -1.040 30.866 31.823 0.139 0.000 0.638 26 V HN 1.236 nan 8.190 nan 0.000 0.444 27 A N 0.832 123.701 122.820 0.082 0.000 2.253 27 A HA 0.523 4.843 4.320 -0.000 0.000 0.225 27 A C 1.007 178.597 177.584 0.010 0.000 1.521 27 A CA 0.506 52.571 52.037 0.047 0.000 1.494 27 A CB -1.854 17.148 19.000 0.002 0.000 0.804 27 A HN 1.508 nan 8.150 nan 0.000 0.614 28 A N 1.391 124.244 122.820 0.055 0.000 2.538 28 A HA 0.226 4.546 4.320 -0.000 0.000 0.282 28 A C -1.548 176.002 177.584 -0.056 0.000 0.945 28 A CA -0.110 51.926 52.037 -0.002 0.000 1.041 28 A CB -0.474 18.572 19.000 0.076 0.000 0.791 28 A HN 0.517 nan 8.150 nan 0.000 0.445 29 P HA 0.252 nan 4.420 nan 0.000 0.285 29 P C -0.331 176.932 177.300 -0.062 0.000 1.282 29 P CA -0.313 62.739 63.100 -0.079 0.000 0.778 29 P CB 0.387 32.035 31.700 -0.086 0.000 1.222 30 V N 1.013 120.900 119.914 -0.045 0.000 2.409 30 V HA 0.138 4.258 4.120 -0.000 0.000 0.291 30 V C 1.662 177.762 176.094 0.011 0.000 1.020 30 V CA -0.324 61.970 62.300 -0.010 0.000 0.848 30 V CB 0.975 32.787 31.823 -0.019 0.000 0.990 30 V HN 0.473 nan 8.190 nan 0.000 0.430 31 L N 2.421 123.671 121.223 0.045 0.000 1.943 31 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 31 L C 1.280 178.172 176.870 0.037 0.000 1.074 31 L CA 1.772 56.635 54.840 0.038 0.000 0.759 31 L CB -0.071 42.022 42.059 0.056 0.000 0.888 31 L HN 0.671 nan 8.230 nan 0.000 0.433 32 S N -1.302 114.447 115.700 0.081 0.000 2.503 32 S HA 0.286 4.756 4.470 -0.000 0.000 0.301 32 S C -0.646 174.012 174.600 0.098 0.000 1.087 32 S CA -0.664 57.580 58.200 0.073 0.000 1.042 32 S CB 1.829 65.063 63.200 0.055 0.000 1.043 32 S HN 0.023 nan 8.310 nan 0.000 0.489 33 V N 6.498 126.452 119.914 0.066 0.000 2.625 33 V HA 0.202 4.322 4.120 -0.000 0.000 0.305 33 V C -2.080 174.069 176.094 0.092 0.000 1.055 33 V CA -1.043 61.294 62.300 0.063 0.000 1.209 33 V CB 0.157 32.010 31.823 0.050 0.000 0.877 33 V HN 0.788 nan 8.190 nan 0.000 0.489 34 P HA 0.112 nan 4.420 nan 0.000 0.267 34 P C -0.065 177.309 177.300 0.124 0.000 1.209 34 P CA 0.344 63.518 63.100 0.124 0.000 0.763 34 P CB 0.398 32.195 31.700 0.162 0.000 0.816 35 N N 1.613 120.381 118.700 0.113 0.000 2.379 35 N HA 0.158 4.898 4.740 -0.000 0.000 0.284 35 N C 0.733 176.288 175.510 0.074 0.000 1.330 35 N CA -0.568 52.535 53.050 0.088 0.000 0.933 35 N CB 0.118 38.657 38.487 0.085 0.000 1.078 35 N HN 0.236 nan 8.380 nan 0.000 0.490 36 L N -1.514 119.738 121.223 0.048 0.000 2.541 36 L HA 0.367 4.707 4.340 -0.000 0.000 0.187 36 L C 1.396 178.270 176.870 0.007 0.000 1.098 36 L CA 1.131 55.983 54.840 0.021 0.000 0.846 36 L CB -0.015 42.052 42.059 0.013 0.000 1.151 36 L HN 0.363 nan 8.230 nan 0.000 0.492 37 S N -0.739 114.969 115.700 0.012 0.000 2.628 37 S HA 0.397 4.867 4.470 -0.000 0.000 0.246 37 S C -0.723 173.886 174.600 0.016 0.000 1.062 37 S CA -0.543 57.660 58.200 0.004 0.000 1.028 37 S CB 0.270 63.469 63.200 -0.002 0.000 0.985 37 S HN 0.404 nan 8.310 nan 0.000 0.551 38 R N 1.105 121.624 120.500 0.033 0.000 2.644 38 R HA 0.575 4.915 4.340 -0.000 0.000 0.257 38 R C -1.363 174.985 176.300 0.080 0.000 1.082 38 R CA -0.553 55.581 56.100 0.056 0.000 0.927 38 R CB 0.234 30.553 30.300 0.033 0.000 1.258 38 R HN 0.174 nan 8.270 nan 0.000 0.459 39 S N -0.414 115.363 115.700 0.128 0.000 2.656 39 S HA 0.850 5.320 4.470 -0.000 0.000 0.273 39 S C -1.094 173.627 174.600 0.201 0.000 1.168 39 S CA -0.611 57.682 58.200 0.155 0.000 0.817 39 S CB 2.214 65.535 63.200 0.202 0.000 1.146 39 S HN 0.860 nan 8.310 nan 0.000 0.475 40 T N 0.131 114.771 114.554 0.143 0.000 3.578 40 T HA 0.493 4.843 4.350 -0.000 0.000 0.329 40 T C -0.960 173.741 174.700 0.002 0.000 0.913 40 T CA -0.313 61.848 62.100 0.102 0.000 1.029 40 T CB 0.319 69.249 68.868 0.103 0.000 1.045 40 T HN 0.775 nan 8.240 nan 0.000 0.460 41 I N 3.724 124.228 120.570 -0.112 0.000 2.525 41 I HA 0.661 4.831 4.170 -0.000 0.000 0.301 41 I C -0.682 175.366 176.117 -0.115 0.000 0.992 41 I CA -1.720 59.486 61.300 -0.157 0.000 1.162 41 I CB 1.763 39.563 38.000 -0.334 0.000 1.332 41 I HN 0.777 nan 8.210 nan 0.000 0.458 42 L N 8.214 129.393 121.223 -0.073 0.000 2.502 42 L HA 0.456 4.796 4.340 -0.000 0.000 0.249 42 L C -0.732 176.117 176.870 -0.036 0.000 1.446 42 L CA -0.520 54.291 54.840 -0.048 0.000 0.887 42 L CB 0.887 42.928 42.059 -0.031 0.000 1.126 42 L HN 0.460 nan 8.230 nan 0.000 0.509 43 I N -0.315 120.230 120.570 -0.043 0.000 2.206 43 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 43 I C -0.310 175.803 176.117 -0.007 0.000 1.156 43 I CA -0.042 61.242 61.300 -0.027 0.000 1.356 43 I CB -0.486 37.493 38.000 -0.035 0.000 1.494 43 I HN 0.621 nan 8.210 nan 0.000 0.601 44 N N 4.893 123.591 118.700 -0.003 0.000 2.111 44 N HA 0.028 4.768 4.740 -0.000 0.000 0.281 44 N C 0.483 176.002 175.510 0.016 0.000 1.384 44 N CA 0.391 53.446 53.050 0.008 0.000 0.994 44 N CB 0.143 38.634 38.487 0.006 0.000 1.411 44 N HN 0.810 nan 8.380 nan 0.000 0.485 45 A N 2.414 125.251 122.820 0.029 0.000 2.450 45 A HA 0.259 4.579 4.320 -0.000 0.000 0.255 45 A C 0.669 178.284 177.584 0.052 0.000 1.096 45 A CA -0.154 51.908 52.037 0.042 0.000 0.778 45 A CB 0.615 19.659 19.000 0.073 0.000 1.031 45 A HN 0.420 nan 8.150 nan 0.000 0.494 46 T N 1.574 116.151 114.554 0.039 0.000 2.795 46 T HA 0.584 4.934 4.350 -0.000 0.000 0.282 46 T C -0.140 174.589 174.700 0.049 0.000 0.980 46 T CA 0.114 62.240 62.100 0.043 0.000 1.012 46 T CB 0.266 69.148 68.868 0.023 0.000 0.936 46 T HN 0.989 nan 8.240 nan 0.000 0.457 47 T N 1.532 116.136 114.554 0.082 0.000 3.009 47 T HA 0.352 4.702 4.350 -0.000 0.000 0.346 47 T C 0.242 174.997 174.700 0.092 0.000 1.092 47 T CA -0.793 61.366 62.100 0.099 0.000 1.080 47 T CB 0.766 69.811 68.868 0.295 0.000 1.037 47 T HN 0.588 nan 8.240 nan 0.000 0.487 48 T N 3.052 117.621 114.554 0.025 0.000 2.891 48 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 48 T C 0.928 175.661 174.700 0.056 0.000 1.025 48 T CA 0.094 62.206 62.100 0.021 0.000 1.149 48 T CB -0.407 68.451 68.868 -0.017 0.000 1.007 48 T HN 1.045 nan 8.240 nan 0.000 0.528 49 A N 4.383 127.245 122.820 0.071 0.000 2.520 49 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 49 A C 0.099 177.730 177.584 0.079 0.000 1.072 49 A CA -0.374 51.724 52.037 0.103 0.000 0.761 49 A CB 0.303 19.340 19.000 0.062 0.000 1.004 49 A HN 0.993 nan 8.150 nan 0.000 0.499 50 V N 2.883 122.878 119.914 0.136 0.000 2.577 50 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 50 V C 0.063 176.214 176.094 0.095 0.000 1.052 50 V CA 0.094 62.437 62.300 0.070 0.000 0.891 50 V CB 2.166 33.976 31.823 -0.023 0.000 1.017 50 V HN 1.053 nan 8.190 nan 0.000 0.436 51 T N 3.555 118.126 114.554 0.029 0.000 3.355 51 T HA 0.439 4.789 4.350 -0.000 0.000 0.376 51 T C 0.326 175.012 174.700 -0.023 0.000 1.683 51 T CA 0.492 62.589 62.100 -0.005 0.000 1.269 51 T CB -0.092 68.767 68.868 -0.015 0.000 1.158 51 T HN 0.818 nan 8.240 nan 0.000 0.703 52 T N 2.490 117.025 114.554 -0.032 0.000 3.781 52 T HA 0.166 4.516 4.350 -0.000 0.000 0.313 52 T C 0.005 174.701 174.700 -0.007 0.000 0.881 52 T CA -0.379 61.708 62.100 -0.022 0.000 0.935 52 T CB -0.383 68.474 68.868 -0.019 0.000 1.187 52 T HN 0.849 nan 8.240 nan 0.000 0.663 53 H N 0.441 119.413 119.070 -0.164 0.000 2.750 53 H HA -0.130 4.426 4.556 -0.000 0.000 0.327 53 H C 0.017 174.847 175.328 -0.830 0.000 1.199 53 H CA 0.698 56.500 56.048 -0.410 0.000 1.149 53 H CB -0.839 28.822 29.762 -0.169 0.000 1.543 53 H HN 0.195 nan 8.280 nan 0.000 0.427 54 S N -1.373 113.964 115.700 -0.606 0.000 2.874 54 S HA 0.918 5.388 4.470 -0.000 0.000 0.318 54 S C 0.287 174.591 174.600 -0.493 0.000 1.109 54 S CA -0.076 57.760 58.200 -0.608 0.000 0.878 54 S CB 2.424 65.489 63.200 -0.225 0.000 1.307 54 S HN 0.701 nan 8.310 nan 0.000 0.592 55 G N 0.072 108.752 108.800 -0.200 0.000 2.451 55 G HA2 0.483 4.442 3.960 -0.000 0.000 0.292 55 G HA3 0.483 4.442 3.960 -0.000 0.000 0.292 55 G C -2.352 172.432 174.900 -0.192 0.000 1.427 55 G CA -0.700 44.270 45.100 -0.218 0.000 0.792 55 G HN 0.759 nan 8.290 nan 0.000 0.498 56 L N -1.628 119.426 121.223 -0.281 0.000 2.342 56 L HA 0.947 5.287 4.340 -0.000 0.000 0.271 56 L C 0.163 177.014 176.870 -0.031 0.000 1.008 56 L CA -1.242 53.496 54.840 -0.171 0.000 0.818 56 L CB 1.049 42.956 42.059 -0.254 0.000 1.296 56 L HN 0.621 nan 8.230 nan 0.000 0.427 57 C N 0.243 119.535 119.300 -0.013 0.000 2.656 57 C HA 0.842 5.302 4.460 -0.000 0.000 0.404 57 C C -0.775 174.284 174.990 0.114 0.000 1.423 57 C CA 0.003 59.035 59.018 0.024 0.000 1.784 57 C CB 1.188 28.925 27.740 -0.005 0.000 2.093 57 C HN 1.066 nan 8.230 nan 0.000 0.492 58 H N -0.271 118.804 119.070 0.008 0.000 3.273 58 H HA 0.513 5.069 4.556 -0.000 0.000 0.312 58 H C -1.235 174.115 175.328 0.037 0.000 1.301 58 H CA 0.092 56.158 56.048 0.030 0.000 1.578 58 H CB 0.423 30.211 29.762 0.044 0.000 2.161 58 H HN 0.607 nan 8.280 nan 0.000 0.399 59 V N 4.666 124.365 119.914 -0.358 0.000 3.167 59 V HA 0.911 5.031 4.120 -0.000 0.000 0.310 59 V C -1.095 174.855 176.094 -0.240 0.000 1.207 59 V CA -0.001 62.112 62.300 -0.312 0.000 1.059 59 V CB 1.976 33.763 31.823 -0.060 0.000 1.079 59 V HN 0.837 nan 8.190 nan 0.000 0.446 60 V N 0.890 120.729 119.914 -0.125 0.000 3.234 60 V HA 0.732 4.852 4.120 -0.000 0.000 0.317 60 V C -0.253 175.894 176.094 0.088 0.000 1.147 60 V CA -1.084 61.213 62.300 -0.005 0.000 1.037 60 V CB 1.810 33.621 31.823 -0.021 0.000 1.148 60 V HN 1.119 nan 8.190 nan 0.000 0.455 61 R N 1.117 121.671 120.500 0.090 0.000 2.246 61 R HA 0.538 4.878 4.340 -0.000 0.000 0.332 61 R C -0.753 175.465 176.300 -0.136 0.000 0.974 61 R CA -0.691 55.375 56.100 -0.057 0.000 0.837 61 R CB 1.014 31.255 30.300 -0.098 0.000 1.145 61 R HN 0.857 nan 8.270 nan 0.000 0.467 62 I N 2.800 123.252 120.570 -0.198 0.000 2.752 62 I HA -0.148 4.022 4.170 -0.000 0.000 0.287 62 I C 0.721 176.753 176.117 -0.141 0.000 1.188 62 I CA 0.716 61.928 61.300 -0.148 0.000 1.427 62 I CB 0.436 38.330 38.000 -0.177 0.000 1.365 62 I HN 0.461 nan 8.210 nan 0.000 0.585 63 D N 6.741 127.099 120.400 -0.070 0.000 2.336 63 D HA 0.035 4.675 4.640 -0.000 0.000 0.249 63 D C -0.101 176.173 176.300 -0.044 0.000 1.213 63 D CA -0.077 53.896 54.000 -0.045 0.000 0.870 63 D CB 0.660 41.457 40.800 -0.005 0.000 1.076 63 D HN 0.457 nan 8.370 nan 0.000 0.483 64 E N 2.229 122.394 120.200 -0.059 0.000 2.424 64 E HA 0.067 4.417 4.350 -0.000 0.000 0.237 64 E C -0.035 176.584 176.600 0.031 0.000 1.381 64 E CA -0.071 56.307 56.400 -0.037 0.000 1.587 64 E CB -0.022 29.654 29.700 -0.039 0.000 1.398 64 E HN 0.349 nan 8.360 nan 0.000 0.439 65 T N -1.126 113.457 114.554 0.048 0.000 3.201 65 T HA 0.228 4.578 4.350 -0.000 0.000 0.338 65 T C -1.034 173.728 174.700 0.104 0.000 1.095 65 T CA -0.778 61.364 62.100 0.070 0.000 1.426 65 T CB 0.084 68.973 68.868 0.034 0.000 0.956 65 T HN 0.104 nan 8.240 nan 0.000 0.551 66 N N 3.382 122.180 118.700 0.164 0.000 2.666 66 N HA 0.257 4.997 4.740 -0.000 0.000 0.260 66 N C -2.661 172.996 175.510 0.245 0.000 1.077 66 N CA -1.507 51.652 53.050 0.182 0.000 1.026 66 N CB 2.593 41.223 38.487 0.237 0.000 1.653 66 N HN 0.154 nan 8.380 nan 0.000 0.533 67 P HA -0.018 nan 4.420 nan 0.000 0.234 67 P C -0.145 177.263 177.300 0.180 0.000 1.162 67 P CA 0.940 64.123 63.100 0.137 0.000 0.759 67 P CB -0.135 31.604 31.700 0.066 0.000 0.813 68 T N 0.226 114.907 114.554 0.211 0.000 2.801 68 T HA 0.131 4.481 4.350 -0.000 0.000 0.306 68 T C 1.158 175.871 174.700 0.023 0.000 1.020 68 T CA -0.313 61.897 62.100 0.183 0.000 0.948 68 T CB 0.073 69.068 68.868 0.212 0.000 0.962 68 T HN 0.109 nan 8.240 nan 0.000 0.465 69 N N 3.012 121.692 118.700 -0.033 0.000 2.069 69 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 69 N C 0.004 175.127 175.510 -0.646 0.000 1.031 69 N CA 1.052 53.822 53.050 -0.466 0.000 0.852 69 N CB 0.108 38.411 38.487 -0.306 0.000 1.018 69 N HN 0.620 nan 8.380 nan 0.000 0.423 70 H N -0.470 118.543 119.070 -0.096 0.000 2.519 70 H HA 0.304 4.860 4.556 -0.000 0.000 0.316 70 H C -0.760 174.679 175.328 0.185 0.000 1.065 70 H CA -0.677 55.356 56.048 -0.026 0.000 1.264 70 H CB 0.865 30.642 29.762 0.024 0.000 1.413 70 H HN 0.246 nan 8.280 nan 0.000 0.465 71 H N 0.855 119.930 119.070 0.007 0.000 2.710 71 H HA 0.633 5.189 4.556 -0.000 0.000 0.361 71 H C -0.540 174.776 175.328 -0.019 0.000 1.175 71 H CA -1.239 54.794 56.048 -0.026 0.000 1.206 71 H CB 1.570 31.285 29.762 -0.077 0.000 1.750 71 H HN 0.749 nan 8.280 nan 0.000 0.553 72 A N 1.718 124.590 122.820 0.086 0.000 2.260 72 A HA 0.481 4.801 4.320 -0.000 0.000 0.314 72 A C -1.006 176.587 177.584 0.014 0.000 1.257 72 A CA -0.441 51.614 52.037 0.031 0.000 0.871 72 A CB -0.010 19.000 19.000 0.015 0.000 1.166 72 A HN 0.373 nan 8.150 nan 0.000 0.522 73 L N 3.723 124.938 121.223 -0.013 0.000 2.318 73 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 73 L C 0.190 177.063 176.870 0.006 0.000 1.008 73 L CA 0.109 54.934 54.840 -0.023 0.000 0.846 73 L CB 1.284 43.285 42.059 -0.097 0.000 1.220 73 L HN 0.634 nan 8.230 nan 0.000 0.423 74 S N 5.823 121.572 115.700 0.082 0.000 2.451 74 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 74 S C -0.016 174.719 174.600 0.225 0.000 1.116 74 S CA -0.792 57.508 58.200 0.167 0.000 1.093 74 S CB 1.138 64.488 63.200 0.250 0.000 1.017 74 S HN 0.614 nan 8.310 nan 0.000 0.482 75 I N -1.027 119.567 120.570 0.041 0.000 3.237 75 I HA 1.000 5.170 4.170 -0.000 0.000 0.308 75 I C -0.524 175.382 176.117 -0.351 0.000 1.093 75 I CA -1.760 59.474 61.300 -0.110 0.000 1.001 75 I CB 1.772 39.793 38.000 0.034 0.000 1.245 75 I HN 0.902 nan 8.210 nan 0.000 0.485 76 A N 1.208 123.910 122.820 -0.195 0.000 2.246 76 A HA 0.631 4.951 4.320 -0.000 0.000 0.302 76 A C -0.667 176.616 177.584 -0.500 0.000 0.999 76 A CA 0.010 51.865 52.037 -0.303 0.000 0.998 76 A CB 0.104 18.812 19.000 -0.486 0.000 1.183 76 A HN 1.331 nan 8.150 nan 0.000 0.351 77 G N 0.093 108.023 108.800 -1.451 0.000 2.630 77 G HA2 0.769 4.729 3.960 -0.000 0.000 0.296 77 G HA3 0.769 4.729 3.960 -0.000 0.000 0.296 77 G C -0.688 173.712 174.900 -0.832 0.000 1.285 77 G CA -0.627 43.834 45.100 -1.064 0.000 0.958 77 G HN 1.228 nan 8.290 nan 0.000 0.479 78 S N -0.213 115.253 115.700 -0.389 0.000 2.706 78 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 78 S C -0.813 173.727 174.600 -0.100 0.000 1.163 78 S CA -0.417 57.660 58.200 -0.205 0.000 1.042 78 S CB 0.677 63.789 63.200 -0.146 0.000 1.079 78 S HN 0.532 nan 8.310 nan 0.000 0.474 79 L N 1.725 122.919 121.223 -0.049 0.000 2.371 79 L HA 0.729 5.069 4.340 -0.000 0.000 0.262 79 L C -0.194 176.676 176.870 -0.000 0.000 1.006 79 L CA -0.693 54.144 54.840 -0.005 0.000 0.818 79 L CB 2.423 44.505 42.059 0.039 0.000 1.354 79 L HN 0.484 nan 8.230 nan 0.000 0.415 80 S N -0.224 115.477 115.700 0.002 0.000 2.607 80 S HA 0.369 4.839 4.470 -0.000 0.000 0.303 80 S C 0.186 174.785 174.600 -0.001 0.000 1.086 80 S CA -0.652 57.547 58.200 -0.002 0.000 0.995 80 S CB 1.602 64.801 63.200 -0.002 0.000 1.084 80 S HN 0.808 nan 8.310 nan 0.000 0.507 81 N N -0.347 118.348 118.700 -0.008 0.000 2.693 81 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 81 N C -0.752 174.740 175.510 -0.030 0.000 1.119 81 N CA 0.014 53.057 53.050 -0.013 0.000 0.717 81 N CB -0.858 37.630 38.487 0.002 0.000 1.071 81 N HN 0.270 nan 8.380 nan 0.000 0.555 82 V N 1.319 121.207 119.914 -0.043 0.000 2.461 82 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 82 V C -1.705 174.308 176.094 -0.135 0.000 1.047 82 V CA -1.115 61.129 62.300 -0.094 0.000 0.955 82 V CB 1.067 32.860 31.823 -0.051 0.000 0.988 82 V HN 0.007 nan 8.190 nan 0.000 0.471 83 P HA 0.044 nan 4.420 nan 0.000 0.264 83 P C 0.128 177.329 177.300 -0.164 0.000 1.183 83 P CA 0.011 62.977 63.100 -0.224 0.000 0.763 83 P CB 0.580 32.062 31.700 -0.363 0.000 0.807 84 A N 2.538 125.298 122.820 -0.101 0.000 2.478 84 A HA -0.003 4.317 4.320 -0.000 0.000 0.239 84 A C 0.904 178.461 177.584 -0.045 0.000 1.480 84 A CA 0.612 52.617 52.037 -0.053 0.000 1.308 84 A CB -1.352 17.629 19.000 -0.031 0.000 0.899 84 A HN 0.583 nan 8.150 nan 0.000 0.600 85 D N -2.093 118.261 120.400 -0.078 0.000 2.525 85 D HA 0.043 4.683 4.640 -0.000 0.000 0.231 85 D C 0.406 176.696 176.300 -0.016 0.000 1.216 85 D CA -0.262 53.710 54.000 -0.048 0.000 0.813 85 D CB -0.490 40.252 40.800 -0.097 0.000 1.108 85 D HN 0.282 nan 8.370 nan 0.000 0.524 86 M N 1.589 121.159 119.600 -0.050 0.000 2.327 86 M HA 0.098 4.578 4.480 -0.000 0.000 0.353 86 M C -0.353 175.994 176.300 0.078 0.000 1.539 86 M CA 0.537 55.834 55.300 -0.006 0.000 1.039 86 M CB 0.563 33.155 32.600 -0.014 0.000 1.967 86 M HN 0.203 nan 8.290 nan 0.000 0.459 87 I N 3.574 124.225 120.570 0.136 0.000 2.466 87 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 87 I C -0.775 175.377 176.117 0.058 0.000 1.026 87 I CA -0.413 60.968 61.300 0.134 0.000 1.078 87 I CB 1.503 39.652 38.000 0.249 0.000 1.249 87 I HN 0.711 nan 8.210 nan 0.000 0.429 88 A N 8.144 130.891 122.820 -0.122 0.000 2.511 88 A HA 0.508 4.828 4.320 -0.000 0.000 0.340 88 A C -0.594 176.770 177.584 -0.367 0.000 1.396 88 A CA -0.539 51.256 52.037 -0.405 0.000 0.887 88 A CB -0.272 18.170 19.000 -0.930 0.000 1.145 88 A HN 0.650 nan 8.150 nan 0.000 0.497 89 F N 1.256 121.086 119.950 -0.200 0.000 2.380 89 F HA 0.861 5.388 4.527 -0.000 0.000 0.319 89 F C 0.475 176.168 175.800 -0.178 0.000 1.113 89 F CA -0.841 57.052 58.000 -0.179 0.000 1.056 89 F CB 0.556 39.468 39.000 -0.148 0.000 1.289 89 F HN 0.500 nan 8.300 nan 0.000 0.515 90 A N 1.411 124.302 122.820 0.117 0.000 2.326 90 A HA 0.933 5.253 4.320 -0.000 0.000 0.303 90 A C -0.422 177.278 177.584 0.194 0.000 1.164 90 A CA -0.350 51.687 52.037 -0.000 0.000 0.929 90 A CB 0.805 19.783 19.000 -0.036 0.000 1.363 90 A HN 1.198 nan 8.150 nan 0.000 0.498 91 I N -3.824 116.782 120.570 0.061 0.000 3.033 91 I HA 0.722 4.892 4.170 -0.000 0.000 0.306 91 I C -1.111 175.058 176.117 0.088 0.000 1.473 91 I CA -0.982 60.414 61.300 0.159 0.000 0.951 91 I CB 1.987 39.981 38.000 -0.009 0.000 1.338 91 I HN 0.840 nan 8.210 nan 0.000 0.518 92 R N 2.354 123.001 120.500 0.245 0.000 2.594 92 R HA 0.692 5.032 4.340 -0.000 0.000 0.265 92 R C -2.411 174.098 176.300 0.347 0.000 1.070 92 R CA -0.423 55.768 56.100 0.151 0.000 0.909 92 R CB 2.432 32.813 30.300 0.134 0.000 1.243 92 R HN 0.804 nan 8.270 nan 0.000 0.455 93 F N -0.288 119.772 119.950 0.184 0.000 2.678 93 F HA 0.495 5.022 4.527 0.000 0.000 0.308 93 F C -1.673 174.240 175.800 0.188 0.000 1.118 93 F CA -1.013 57.106 58.000 0.198 0.000 0.959 93 F CB 1.567 40.701 39.000 0.224 0.000 1.305 93 F HN 0.401 nan 8.300 nan 0.000 0.443 94 E N 2.348 122.757 120.200 0.349 0.000 2.145 94 E HA 0.524 4.874 4.350 -0.000 0.000 0.262 94 E C -1.030 175.775 176.600 0.341 0.000 0.883 94 E CA -1.040 55.498 56.400 0.229 0.000 0.748 94 E CB 2.747 32.518 29.700 0.119 0.000 1.140 94 E HN 0.631 nan 8.360 nan 0.000 0.417 95 V N 2.266 122.432 119.914 0.420 0.000 3.262 95 V HA 0.643 4.763 4.120 -0.000 0.000 0.313 95 V C 0.233 176.451 176.094 0.207 0.000 1.070 95 V CA -0.351 62.163 62.300 0.358 0.000 1.049 95 V CB 1.443 33.557 31.823 0.485 0.000 1.157 95 V HN 0.832 nan 8.190 nan 0.000 0.454 96 A N 2.215 125.128 122.820 0.155 0.000 2.475 96 A HA 0.194 4.514 4.320 -0.000 0.000 0.239 96 A C 0.079 177.720 177.584 0.094 0.000 1.087 96 A CA 0.410 52.507 52.037 0.100 0.000 0.779 96 A CB -0.253 18.794 19.000 0.079 0.000 1.036 96 A HN 1.011 nan 8.150 nan 0.000 0.506 97 D N -0.806 119.628 120.400 0.056 0.000 2.308 97 D HA 0.442 5.082 4.640 -0.000 0.000 0.251 97 D C 1.111 177.436 176.300 0.042 0.000 1.127 97 D CA 1.336 55.356 54.000 0.033 0.000 0.876 97 D CB 0.388 41.196 40.800 0.012 0.000 1.176 97 D HN 1.202 nan 8.370 nan 0.000 0.446 98 G N 2.160 110.985 108.800 0.043 0.000 2.213 98 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 98 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 98 G C 0.228 175.182 174.900 0.090 0.000 0.991 98 G CA 0.118 45.248 45.100 0.050 0.000 0.629 98 G HN 0.620 nan 8.290 nan 0.000 0.517 99 V N 1.293 121.282 119.914 0.125 0.000 2.649 99 V HA 0.522 4.642 4.120 -0.000 0.000 0.292 99 V C 0.803 177.043 176.094 0.243 0.000 1.055 99 V CA -0.463 61.928 62.300 0.153 0.000 1.023 99 V CB 1.818 33.729 31.823 0.147 0.000 0.992 99 V HN 0.266 nan 8.190 nan 0.000 0.480 100 V N 6.836 126.849 119.914 0.165 0.000 2.328 100 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 100 V C -1.899 174.201 176.094 0.011 0.000 1.021 100 V CA -1.504 60.880 62.300 0.141 0.000 0.838 100 V CB 1.273 33.156 31.823 0.100 0.000 0.999 100 V HN 0.830 nan 8.190 nan 0.000 0.447 101 P HA 0.216 nan 4.420 nan 0.000 0.270 101 P C 0.532 177.759 177.300 -0.122 0.000 1.223 101 P CA -0.023 62.971 63.100 -0.178 0.000 0.785 101 P CB 0.582 32.079 31.700 -0.338 0.000 0.923 102 T N -2.671 111.822 114.554 -0.101 0.000 3.111 102 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 102 T C 0.079 174.726 174.700 -0.089 0.000 0.983 102 T CA 0.173 62.230 62.100 -0.072 0.000 0.900 102 T CB -0.160 68.680 68.868 -0.047 0.000 1.132 102 T HN 0.745 nan 8.240 nan 0.000 0.531 103 A N 0.816 123.552 122.820 -0.139 0.000 2.567 103 A HA 0.493 4.813 4.320 -0.000 0.000 0.301 103 A C -0.630 176.759 177.584 -0.326 0.000 0.940 103 A CA -0.557 51.378 52.037 -0.170 0.000 0.637 103 A CB -0.171 18.762 19.000 -0.112 0.000 1.332 103 A HN 1.304 nan 8.150 nan 0.000 0.427 104 V N 0.120 119.800 119.914 -0.391 0.000 2.572 104 V HA 0.596 4.716 4.120 -0.000 0.000 0.291 104 V C -1.656 174.242 176.094 -0.326 0.000 1.039 104 V CA -0.833 61.066 62.300 -0.669 0.000 1.055 104 V CB -0.219 31.393 31.823 -0.351 0.000 0.969 104 V HN 0.807 nan 8.190 nan 0.000 0.482 105 P HA 0.248 nan 4.420 nan 0.000 0.280 105 P C 0.751 178.036 177.300 -0.026 0.000 1.278 105 P CA 0.169 63.201 63.100 -0.114 0.000 0.787 105 P CB 0.484 32.146 31.700 -0.063 0.000 1.163 106 A N -0.811 121.986 122.820 -0.039 0.000 2.209 106 A HA 0.018 4.338 4.320 -0.000 0.000 0.212 106 A C 0.690 178.171 177.584 -0.171 0.000 1.158 106 A CA 0.912 52.898 52.037 -0.086 0.000 0.742 106 A CB -0.765 18.198 19.000 -0.062 0.000 0.790 106 A HN 0.338 nan 8.150 nan 0.000 0.472 107 L N 1.081 122.257 121.223 -0.077 0.000 2.337 107 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 107 L C -0.998 175.948 176.870 0.127 0.000 1.018 107 L CA -0.981 53.834 54.840 -0.041 0.000 0.876 107 L CB 0.381 42.454 42.059 0.023 0.000 1.236 107 L HN 0.408 nan 8.230 nan 0.000 0.436 108 Y N 0.666 121.019 120.300 0.089 0.000 2.597 108 Y HA 0.713 5.263 4.550 -0.000 0.000 0.340 108 Y C -1.119 174.842 175.900 0.101 0.000 1.097 108 Y CA -1.715 56.485 58.100 0.167 0.000 1.037 108 Y CB 1.016 39.603 38.460 0.213 0.000 1.305 108 Y HN 0.361 nan 8.280 nan 0.000 0.463 109 D N 1.725 122.426 120.400 0.502 0.000 2.217 109 D HA 0.568 5.208 4.640 -0.000 0.000 0.248 109 D C -0.546 175.979 176.300 0.376 0.000 1.008 109 D CA -0.262 53.903 54.000 0.275 0.000 0.914 109 D CB 2.570 43.483 40.800 0.188 0.000 1.182 109 D HN 0.627 nan 8.370 nan 0.000 0.451 110 V N -0.693 119.247 119.914 0.044 0.000 2.864 110 V HA 0.661 4.781 4.120 -0.000 0.000 0.314 110 V C -1.448 174.549 176.094 -0.162 0.000 1.073 110 V CA -0.811 61.552 62.300 0.105 0.000 0.956 110 V CB 1.596 33.290 31.823 -0.214 0.000 1.023 110 V HN 0.383 nan 8.190 nan 0.000 0.435 111 Y N 2.369 122.693 120.300 0.041 0.000 2.315 111 Y HA 0.669 5.219 4.550 -0.000 0.000 0.324 111 Y C -2.629 173.280 175.900 0.016 0.000 1.062 111 Y CA -2.779 55.329 58.100 0.014 0.000 1.159 111 Y CB 1.655 40.128 38.460 0.022 0.000 1.145 111 Y HN 0.514 nan 8.280 nan 0.000 0.442 112 P HA 0.387 nan 4.420 nan 0.000 0.272 112 P C -0.294 177.029 177.300 0.038 0.000 1.230 112 P CA 0.022 63.153 63.100 0.051 0.000 0.788 112 P CB 1.348 33.045 31.700 -0.005 0.000 0.949 113 I N -2.948 117.614 120.570 -0.013 0.000 3.784 113 I HA 0.548 4.718 4.170 -0.000 0.000 0.282 113 I C -0.538 175.519 176.117 -0.101 0.000 1.135 113 I CA -0.952 60.323 61.300 -0.042 0.000 1.237 113 I CB 0.884 38.848 38.000 -0.059 0.000 1.324 113 I HN 0.049 nan 8.210 nan 0.000 0.437 114 E N 0.824 120.940 120.200 -0.141 0.000 2.546 114 E HA 0.350 4.700 4.350 -0.000 0.000 0.227 114 E C -1.254 175.027 176.600 -0.532 0.000 1.009 114 E CA -0.319 55.880 56.400 -0.334 0.000 0.813 114 E CB 0.932 30.517 29.700 -0.193 0.000 1.269 114 E HN 0.557 nan 8.360 nan 0.000 0.432 115 T N 2.309 116.571 114.554 -0.486 0.000 2.837 115 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 115 T C -1.016 173.393 174.700 -0.486 0.000 0.984 115 T CA -0.359 61.560 62.100 -0.303 0.000 1.049 115 T CB 0.234 69.024 68.868 -0.130 0.000 0.947 115 T HN 0.152 nan 8.240 nan 0.000 0.472 116 F N 4.605 124.640 119.950 0.142 0.000 2.518 116 F HA 0.512 5.039 4.527 -0.000 0.000 0.323 116 F C 0.337 176.189 175.800 0.086 0.000 1.129 116 F CA -1.182 56.873 58.000 0.092 0.000 0.920 116 F CB 1.542 40.583 39.000 0.069 0.000 1.160 116 F HN 0.394 nan 8.300 nan 0.000 0.440 117 N N 2.205 121.043 118.700 0.231 0.000 2.258 117 N HA 0.261 5.001 4.740 -0.000 0.000 0.299 117 N C -0.336 175.239 175.510 0.109 0.000 1.047 117 N CA -0.427 52.709 53.050 0.144 0.000 0.814 117 N CB 1.874 40.418 38.487 0.094 0.000 1.413 117 N HN 0.827 nan 8.380 nan 0.000 0.478 118 N N 2.006 120.750 118.700 0.075 0.000 2.219 118 N HA 0.271 5.011 4.740 -0.000 0.000 0.238 118 N C 1.150 176.675 175.510 0.026 0.000 1.061 118 N CA 0.647 53.724 53.050 0.046 0.000 1.162 118 N CB -0.365 38.140 38.487 0.030 0.000 1.518 118 N HN 0.382 nan 8.380 nan 0.000 0.609 119 G N -0.919 107.888 108.800 0.013 0.000 2.834 119 G HA2 0.196 4.156 3.960 -0.000 0.000 0.204 119 G HA3 0.196 4.156 3.960 -0.000 0.000 0.204 119 G C 0.863 175.756 174.900 -0.012 0.000 1.176 119 G CA -0.135 44.964 45.100 -0.002 0.000 0.818 119 G HN 0.306 nan 8.290 nan 0.000 0.638 120 K N 0.006 120.400 120.400 -0.009 0.000 2.438 120 K HA 0.603 4.923 4.320 -0.000 0.000 0.206 120 K C -0.139 176.456 176.600 -0.009 0.000 1.081 120 K CA 0.028 56.305 56.287 -0.016 0.000 1.053 120 K CB 1.999 34.490 32.500 -0.015 0.000 0.908 120 K HN 0.312 nan 8.250 nan 0.000 0.556 121 A N 1.405 124.227 122.820 0.004 0.000 2.475 121 A HA 0.734 5.054 4.320 -0.000 0.000 0.301 121 A C -1.505 176.102 177.584 0.038 0.000 1.059 121 A CA -0.655 51.389 52.037 0.011 0.000 0.710 121 A CB 1.504 20.507 19.000 0.004 0.000 1.288 121 A HN 0.167 nan 8.150 nan 0.000 0.408 122 I N 1.137 121.734 120.570 0.046 0.000 2.752 122 I HA 0.677 4.847 4.170 -0.000 0.000 0.295 122 I C -0.526 175.614 176.117 0.039 0.000 1.219 122 I CA -0.116 61.245 61.300 0.102 0.000 1.030 122 I CB 2.337 40.431 38.000 0.156 0.000 1.259 122 I HN 0.943 nan 8.210 nan 0.000 0.423 123 S N 6.100 121.849 115.700 0.082 0.000 2.685 123 S HA 0.931 5.401 4.470 -0.000 0.000 0.282 123 S C -1.348 173.315 174.600 0.104 0.000 1.159 123 S CA -0.387 57.728 58.200 -0.142 0.000 0.833 123 S CB 2.240 65.402 63.200 -0.062 0.000 1.151 123 S HN 0.678 nan 8.310 nan 0.000 0.485 124 F N -1.581 118.412 119.950 0.072 0.000 2.769 124 F HA 0.773 5.300 4.527 -0.000 0.000 0.313 124 F C -1.163 174.646 175.800 0.016 0.000 1.146 124 F CA -0.959 57.069 58.000 0.048 0.000 0.934 124 F CB 1.200 40.185 39.000 -0.026 0.000 1.283 124 F HN 0.804 nan 8.300 nan 0.000 0.443 125 K N 1.688 122.250 120.400 0.270 0.000 2.664 125 K HA 0.459 4.779 4.320 -0.000 0.000 0.298 125 K C -2.375 174.320 176.600 0.158 0.000 1.152 125 K CA -0.234 56.153 56.287 0.165 0.000 1.038 125 K CB 1.128 33.704 32.500 0.127 0.000 1.342 125 K HN 0.827 nan 8.250 nan 0.000 0.496 126 D N 1.099 121.578 120.400 0.131 0.000 2.664 126 D HA 0.724 5.364 4.640 -0.000 0.000 0.292 126 D C -1.701 174.646 176.300 0.078 0.000 1.214 126 D CA -0.321 53.734 54.000 0.092 0.000 0.932 126 D CB 2.312 43.145 40.800 0.055 0.000 1.420 126 D HN 0.450 nan 8.370 nan 0.000 0.471 127 A N 0.342 123.197 122.820 0.059 0.000 2.398 127 A HA 0.680 5.000 4.320 -0.000 0.000 0.301 127 A C -1.467 176.134 177.584 0.028 0.000 1.041 127 A CA -0.485 51.579 52.037 0.046 0.000 0.711 127 A CB 1.390 20.421 19.000 0.053 0.000 1.240 127 A HN 0.224 nan 8.150 nan 0.000 0.420 128 V N 1.559 121.472 119.914 -0.002 0.000 2.656 128 V HA 0.674 4.794 4.120 -0.000 0.000 0.307 128 V C 0.277 176.341 176.094 -0.050 0.000 1.051 128 V CA -0.118 62.169 62.300 -0.022 0.000 0.893 128 V CB 2.201 33.962 31.823 -0.103 0.000 0.999 128 V HN 1.057 nan 8.190 nan 0.000 0.426 129 T N 5.743 120.302 114.554 0.007 0.000 2.781 129 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 129 T C -0.395 174.343 174.700 0.064 0.000 1.001 129 T CA -0.295 61.823 62.100 0.029 0.000 0.950 129 T CB 0.240 69.134 68.868 0.044 0.000 0.955 129 T HN 0.601 nan 8.240 nan 0.000 0.471 130 I N 3.286 123.848 120.570 -0.014 0.000 2.924 130 I HA 0.568 4.738 4.170 -0.000 0.000 0.316 130 I C -0.923 175.254 176.117 0.100 0.000 1.014 130 I CA -0.962 60.340 61.300 0.003 0.000 1.106 130 I CB 1.859 39.710 38.000 -0.248 0.000 1.311 130 I HN 0.705 nan 8.210 nan 0.000 0.502 131 D N 2.893 123.344 120.400 0.085 0.000 2.232 131 D HA 0.106 4.746 4.640 -0.000 0.000 0.242 131 D C 0.329 176.476 176.300 -0.255 0.000 1.093 131 D CA -0.470 53.464 54.000 -0.110 0.000 0.845 131 D CB 1.812 42.551 40.800 -0.102 0.000 1.124 131 D HN 0.456 nan 8.370 nan 0.000 0.467 132 S N 1.891 117.285 115.700 -0.511 0.000 2.489 132 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 132 S C 0.170 174.442 174.600 -0.548 0.000 0.995 132 S CA 0.304 58.111 58.200 -0.656 0.000 0.934 132 S CB -0.407 62.025 63.200 -1.281 0.000 0.771 132 S HN 0.581 nan 8.310 nan 0.000 0.522 133 H N 1.490 120.414 119.070 -0.243 0.000 2.483 133 H HA 0.410 4.966 4.556 -0.000 0.000 0.338 133 H C -2.524 172.729 175.328 -0.126 0.000 1.152 133 H CA -2.322 53.623 56.048 -0.172 0.000 1.264 133 H CB 0.674 30.345 29.762 -0.152 0.000 1.510 133 H HN 0.156 nan 8.280 nan 0.000 0.530 134 P HA -0.015 nan 4.420 nan 0.000 0.266 134 P C 0.382 177.690 177.300 0.014 0.000 1.215 134 P CA -0.016 63.083 63.100 -0.002 0.000 0.763 134 P CB 0.732 32.425 31.700 -0.012 0.000 0.806 135 R N 1.014 121.523 120.500 0.015 0.000 2.193 135 R HA -0.003 4.337 4.340 -0.000 0.000 0.229 135 R C 0.443 176.753 176.300 0.018 0.000 1.110 135 R CA 1.126 57.239 56.100 0.022 0.000 0.988 135 R CB -0.319 30.001 30.300 0.034 0.000 0.871 135 R HN 0.456 nan 8.270 nan 0.000 0.458 136 T N -0.444 114.121 114.554 0.018 0.000 2.893 136 T HA 0.148 4.498 4.350 -0.000 0.000 0.293 136 T C 1.039 175.744 174.700 0.007 0.000 1.027 136 T CA -0.492 61.616 62.100 0.014 0.000 0.988 136 T CB 2.949 71.831 68.868 0.025 0.000 1.043 136 T HN -0.203 nan 8.240 nan 0.000 0.461 137 V N 3.284 123.198 119.914 0.001 0.000 2.215 137 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 137 V C 2.295 178.388 176.094 -0.001 0.000 1.054 137 V CA 2.993 65.290 62.300 -0.006 0.000 1.012 137 V CB -0.888 30.931 31.823 -0.007 0.000 0.639 137 V HN 1.095 nan 8.190 nan 0.000 0.448 138 G N 0.380 109.184 108.800 0.007 0.000 2.625 138 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.214 138 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.214 138 G C 0.421 175.332 174.900 0.019 0.000 1.132 138 G CA 0.615 45.721 45.100 0.012 0.000 0.782 138 G HN 0.789 nan 8.290 nan 0.000 0.538 139 N N 0.036 118.749 118.700 0.021 0.000 2.563 139 N HA 0.494 5.234 4.740 -0.000 0.000 0.288 139 N C -1.123 174.385 175.510 -0.003 0.000 1.246 139 N CA -0.897 52.172 53.050 0.032 0.000 0.946 139 N CB 1.177 39.699 38.487 0.059 0.000 1.213 139 N HN -0.150 nan 8.380 nan 0.000 0.578 140 D N -1.103 119.285 120.400 -0.021 0.000 2.467 140 D HA 0.514 5.154 4.640 -0.000 0.000 0.245 140 D C -0.668 175.526 176.300 -0.177 0.000 1.038 140 D CA -0.453 53.467 54.000 -0.132 0.000 1.038 140 D CB 2.199 42.862 40.800 -0.229 0.000 1.278 140 D HN 0.434 nan 8.370 nan 0.000 0.564 141 V N -1.194 118.528 119.914 -0.320 0.000 2.588 141 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 141 V C -1.503 174.256 176.094 -0.558 0.000 1.042 141 V CA -0.662 61.443 62.300 -0.326 0.000 0.877 141 V CB 0.946 32.644 31.823 -0.208 0.000 0.996 141 V HN 0.401 nan 8.190 nan 0.000 0.425 142 Y N 2.731 122.680 120.300 -0.585 0.000 2.509 142 Y HA 0.948 5.498 4.550 0.000 0.000 0.341 142 Y C 0.421 175.894 175.900 -0.713 0.000 1.038 142 Y CA -0.067 57.602 58.100 -0.720 0.000 1.089 142 Y CB 2.516 40.280 38.460 -1.159 0.000 1.241 142 Y HN 1.187 nan 8.280 nan 0.000 0.468 143 A N 0.671 123.351 122.820 -0.234 0.000 2.594 143 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 143 A C -0.586 176.926 177.584 -0.121 0.000 1.061 143 A CA 0.070 52.005 52.037 -0.169 0.000 0.689 143 A CB 1.391 20.285 19.000 -0.178 0.000 1.280 143 A HN 1.179 nan 8.150 nan 0.000 0.406 144 G N -0.303 108.431 108.800 -0.111 0.000 2.450 144 G HA2 0.535 4.495 3.960 -0.000 0.000 0.273 144 G HA3 0.535 4.495 3.960 -0.000 0.000 0.273 144 G C -1.498 173.320 174.900 -0.136 0.000 1.221 144 G CA -0.273 44.741 45.100 -0.143 0.000 0.900 144 G HN 0.931 nan 8.290 nan 0.000 0.483 145 I N 0.831 121.326 120.570 -0.126 0.000 2.498 145 I HA 0.693 4.863 4.170 -0.000 0.000 0.301 145 I C 0.046 176.062 176.117 -0.169 0.000 0.984 145 I CA -0.547 60.665 61.300 -0.146 0.000 1.204 145 I CB 1.941 39.954 38.000 0.022 0.000 1.362 145 I HN 0.501 nan 8.210 nan 0.000 0.471 146 M N 6.479 125.869 119.600 -0.351 0.000 2.271 146 M HA 0.491 4.971 4.480 -0.000 0.000 0.285 146 M C -1.975 174.138 176.300 -0.312 0.000 1.059 146 M CA -0.534 54.550 55.300 -0.359 0.000 0.940 146 M CB 1.704 33.913 32.600 -0.653 0.000 1.636 146 M HN 0.442 nan 8.290 nan 0.000 0.460 147 L N 5.247 126.491 121.223 0.034 0.000 2.265 147 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 147 L C -1.074 176.138 176.870 0.571 0.000 1.058 147 L CA -0.257 54.752 54.840 0.281 0.000 0.809 147 L CB 0.843 43.177 42.059 0.458 0.000 1.179 147 L HN 0.656 nan 8.230 nan 0.000 0.429 148 W N 4.194 125.662 121.300 0.281 0.000 2.957 148 W HA 0.593 5.253 4.660 0.000 0.000 0.336 148 W C -1.073 175.635 176.519 0.315 0.000 1.087 148 W CA -0.338 57.256 57.345 0.416 0.000 1.235 148 W CB 2.307 32.016 29.460 0.414 0.000 1.399 148 W HN 0.570 nan 8.180 nan 0.000 0.480 149 S N 3.219 119.039 115.700 0.200 0.000 2.661 149 S HA 0.237 4.707 4.470 -0.000 0.000 0.268 149 S C -0.017 174.482 174.600 -0.169 0.000 1.162 149 S CA -0.440 57.741 58.200 -0.032 0.000 0.817 149 S CB 1.348 64.333 63.200 -0.359 0.000 1.141 149 S HN 0.654 nan 8.310 nan 0.000 0.477 150 N N 0.575 119.084 118.700 -0.318 0.000 2.085 150 N HA 0.264 5.004 4.740 -0.000 0.000 0.191 150 N C 0.344 175.736 175.510 -0.196 0.000 1.058 150 N CA 1.159 53.940 53.050 -0.449 0.000 0.849 150 N CB -0.179 38.092 38.487 -0.360 0.000 1.038 150 N HN 0.684 nan 8.380 nan 0.000 0.434 151 A N 0.011 122.721 122.820 -0.184 0.000 2.260 151 A HA 0.335 4.655 4.320 -0.000 0.000 0.312 151 A C -1.589 175.910 177.584 -0.143 0.000 1.321 151 A CA -0.303 51.675 52.037 -0.099 0.000 0.928 151 A CB -0.297 18.645 19.000 -0.097 0.000 1.158 151 A HN 0.437 nan 8.150 nan 0.000 0.542 152 W N 2.843 124.094 121.300 -0.082 0.000 2.298 152 W HA 0.430 5.090 4.660 -0.000 0.000 0.327 152 W C 0.623 177.116 176.519 -0.044 0.000 0.988 152 W CA 0.070 57.380 57.345 -0.058 0.000 1.448 152 W CB 1.756 31.177 29.460 -0.066 0.000 1.243 152 W HN 0.643 nan 8.180 nan 0.000 0.388 153 T N 1.763 116.393 114.554 0.126 0.000 2.849 153 T HA 0.535 4.885 4.350 -0.000 0.000 0.276 153 T C 0.209 174.965 174.700 0.094 0.000 0.971 153 T CA -0.510 61.638 62.100 0.079 0.000 0.949 153 T CB 0.756 69.639 68.868 0.024 0.000 1.093 153 T HN 0.325 nan 8.240 nan 0.000 0.545 154 A N 1.840 124.694 122.820 0.056 0.000 2.545 154 A HA 0.544 4.864 4.320 -0.000 0.000 0.297 154 A C 0.144 177.753 177.584 0.042 0.000 1.340 154 A CA 0.089 52.154 52.037 0.047 0.000 1.016 154 A CB -0.617 18.399 19.000 0.028 0.000 1.122 154 A HN 0.539 nan 8.150 nan 0.000 0.537 155 S N 0.243 115.977 115.700 0.057 0.000 2.558 155 S HA 0.420 4.890 4.470 -0.000 0.000 0.277 155 S C -0.533 174.104 174.600 0.061 0.000 1.143 155 S CA -0.419 57.809 58.200 0.048 0.000 0.865 155 S CB 1.706 64.930 63.200 0.040 0.000 1.102 155 S HN 0.606 nan 8.310 nan 0.000 0.454 156 T N 2.988 117.568 114.554 0.044 0.000 2.738 156 T HA 0.520 4.870 4.350 -0.000 0.000 0.298 156 T C -0.066 174.661 174.700 0.045 0.000 0.962 156 T CA -0.416 61.712 62.100 0.045 0.000 0.972 156 T CB -0.579 68.306 68.868 0.029 0.000 0.928 156 T HN 0.479 nan 8.240 nan 0.000 0.474 157 I N 2.679 123.288 120.570 0.065 0.000 2.306 157 I HA 0.659 4.829 4.170 -0.000 0.000 0.288 157 I C 0.178 176.324 176.117 0.048 0.000 1.036 157 I CA -0.518 60.817 61.300 0.058 0.000 1.221 157 I CB 1.216 39.269 38.000 0.089 0.000 1.385 157 I HN 0.375 nan 8.210 nan 0.000 0.472 158 S N 4.493 120.209 115.700 0.026 0.000 2.654 158 S HA 0.996 5.466 4.470 -0.000 0.000 0.283 158 S C 0.009 174.613 174.600 0.006 0.000 1.180 158 S CA 0.392 58.600 58.200 0.014 0.000 1.021 158 S CB 1.336 64.539 63.200 0.006 0.000 1.018 158 S HN 1.252 nan 8.310 nan 0.000 0.532 159 G N 0.490 109.288 108.800 -0.004 0.000 2.345 159 G HA2 0.376 4.336 3.960 -0.000 0.000 0.285 159 G HA3 0.376 4.336 3.960 -0.000 0.000 0.285 159 G C -1.498 173.383 174.900 -0.030 0.000 1.297 159 G CA 0.066 45.154 45.100 -0.020 0.000 0.875 159 G HN 1.427 nan 8.290 nan 0.000 0.506 160 V N -0.686 119.197 119.914 -0.050 0.000 3.102 160 V HA 0.954 5.074 4.120 -0.000 0.000 0.312 160 V C -1.301 174.748 176.094 -0.074 0.000 1.135 160 V CA -0.901 61.364 62.300 -0.058 0.000 1.022 160 V CB 1.928 33.722 31.823 -0.049 0.000 1.056 160 V HN 0.975 nan 8.190 nan 0.000 0.436 161 L N 3.280 124.469 121.223 -0.057 0.000 2.482 161 L HA 0.716 5.056 4.340 -0.000 0.000 0.263 161 L C -0.678 176.239 176.870 0.078 0.000 0.957 161 L CA -0.165 54.680 54.840 0.008 0.000 0.836 161 L CB 2.293 44.377 42.059 0.042 0.000 1.324 161 L HN 0.689 nan 8.230 nan 0.000 0.406 162 S N 1.477 117.258 115.700 0.135 0.000 2.541 162 S HA 0.881 5.351 4.470 -0.000 0.000 0.280 162 S C -1.398 173.340 174.600 0.230 0.000 1.112 162 S CA -0.435 57.917 58.200 0.253 0.000 0.925 162 S CB 1.983 65.434 63.200 0.419 0.000 1.067 162 S HN 0.268 nan 8.310 nan 0.000 0.479 163 V N 4.684 124.793 119.914 0.325 0.000 2.686 163 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 163 V C -0.620 175.609 176.094 0.226 0.000 1.065 163 V CA -0.842 61.594 62.300 0.226 0.000 0.894 163 V CB 2.098 33.928 31.823 0.012 0.000 1.004 163 V HN 0.865 nan 8.190 nan 0.000 0.424 164 N N 3.067 121.898 118.700 0.219 0.000 2.357 164 N HA 0.386 5.126 4.740 -0.000 0.000 0.284 164 N C -1.296 174.242 175.510 0.047 0.000 1.236 164 N CA -0.573 52.530 53.050 0.088 0.000 0.774 164 N CB 2.858 41.348 38.487 0.006 0.000 1.534 164 N HN 0.709 nan 8.380 nan 0.000 0.478 165 Q N 2.614 122.421 119.800 0.012 0.000 2.523 165 Q HA 0.268 4.608 4.340 -0.000 0.000 0.251 165 Q C -0.844 175.141 176.000 -0.024 0.000 1.033 165 Q CA -0.578 55.225 55.803 0.000 0.000 0.746 165 Q CB 0.625 29.365 28.738 0.003 0.000 1.189 165 Q HN 0.507 nan 8.270 nan 0.000 0.508 166 V N 4.777 124.671 119.914 -0.033 0.000 2.620 166 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 166 V C 0.790 176.797 176.094 -0.145 0.000 0.990 166 V CA 0.860 63.119 62.300 -0.069 0.000 1.196 166 V CB -0.826 30.965 31.823 -0.054 0.000 1.075 166 V HN 0.644 nan 8.190 nan 0.000 0.473 167 N N 2.816 121.441 118.700 -0.126 0.000 2.482 167 N HA 0.142 4.882 4.740 -0.000 0.000 0.179 167 N C 0.585 176.016 175.510 -0.131 0.000 1.039 167 N CA 0.295 53.245 53.050 -0.166 0.000 0.884 167 N CB 0.416 38.854 38.487 -0.081 0.000 1.113 167 N HN 0.828 nan 8.380 nan 0.000 0.440 168 R N -0.804 119.643 120.500 -0.087 0.000 2.799 168 R HA 0.496 4.836 4.340 -0.000 0.000 0.270 168 R C -1.123 175.145 176.300 -0.053 0.000 1.010 168 R CA -0.811 55.250 56.100 -0.064 0.000 0.916 168 R CB 1.314 31.586 30.300 -0.046 0.000 1.228 168 R HN -0.190 nan 8.270 nan 0.000 0.469 169 E N 0.437 120.611 120.200 -0.043 0.000 2.250 169 E HA 0.522 4.872 4.350 -0.000 0.000 0.269 169 E C -0.758 175.825 176.600 -0.028 0.000 1.018 169 E CA -0.998 55.381 56.400 -0.034 0.000 0.873 169 E CB 2.027 31.710 29.700 -0.028 0.000 1.134 169 E HN 0.660 nan 8.360 nan 0.000 0.403 170 A N 1.835 124.641 122.820 -0.023 0.000 2.360 170 A HA 0.292 4.612 4.320 -0.000 0.000 0.309 170 A C -0.296 177.283 177.584 -0.008 0.000 1.311 170 A CA -0.509 51.518 52.037 -0.018 0.000 0.805 170 A CB 0.900 19.887 19.000 -0.021 0.000 1.144 170 A HN 0.354 nan 8.150 nan 0.000 0.486 171 T N 2.541 117.087 114.554 -0.012 0.000 2.758 171 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 171 T C 0.274 174.966 174.700 -0.013 0.000 0.981 171 T CA 0.002 62.094 62.100 -0.013 0.000 0.965 171 T CB 0.235 69.087 68.868 -0.028 0.000 0.927 171 T HN 1.376 nan 8.240 nan 0.000 0.448 172 V N 4.723 124.636 119.914 -0.001 0.000 3.513 172 V HA 0.730 4.850 4.120 -0.000 0.000 0.297 172 V C 0.162 176.237 176.094 -0.032 0.000 1.058 172 V CA -1.033 61.272 62.300 0.009 0.000 1.003 172 V CB 1.041 32.903 31.823 0.064 0.000 1.236 172 V HN 0.878 nan 8.190 nan 0.000 0.436 173 L N 1.757 122.973 121.223 -0.011 0.000 2.360 173 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 173 L C 0.011 176.827 176.870 -0.089 0.000 1.121 173 L CA 0.524 55.341 54.840 -0.039 0.000 0.845 173 L CB 0.260 42.321 42.059 0.003 0.000 1.143 173 L HN 0.833 nan 8.230 nan 0.000 0.452 174 Q N 6.725 126.397 119.800 -0.213 0.000 2.368 174 Q HA 0.330 4.670 4.340 -0.000 0.000 0.263 174 Q C -1.650 174.257 176.000 -0.155 0.000 1.009 174 Q CA -1.764 53.797 55.803 -0.404 0.000 0.818 174 Q CB 1.613 29.984 28.738 -0.612 0.000 1.239 174 Q HN 0.563 nan 8.270 nan 0.000 0.464 175 P HA -0.124 nan 4.420 nan 0.000 0.221 175 P C 0.292 177.601 177.300 0.014 0.000 1.145 175 P CA 0.786 63.903 63.100 0.028 0.000 0.795 175 P CB 0.360 32.117 31.700 0.094 0.000 0.775 176 L N -0.877 120.346 121.223 0.000 0.000 2.978 176 L HA 0.261 4.601 4.340 -0.000 0.000 0.239 176 L C 0.749 177.601 176.870 -0.029 0.000 1.293 176 L CA 0.319 55.165 54.840 0.010 0.000 1.085 176 L CB -1.082 41.008 42.059 0.051 0.000 1.432 176 L HN -0.120 nan 8.230 nan 0.000 0.512 177 K N 0.000 120.370 120.400 -0.050 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 177 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 177 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543