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 2zpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGYEcKAY SQPHQVSLNS GYHFcGGSLV NENWVVSAAH cYKSRVEVRL DATA SEQUENCE GEHNIKVTEG SEQFISSSRV IRHPNYSSYN IDNDIMLIKL SKPATLNTYV DATA SEQUENCE QPVALPSScA PAGTMcTVSG WGNTMSSTAD KNKLQcLNIP ILSYSDcNNS DATA SEQUENCE YPGMITNAMF cAGYLEGGKD ScQGDSGGPV VcNGELQGVV SWGYGcAEPG DATA SEQUENCE NPGVYAKVcI FNDWLTSTMA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.122 176.117 0.008 0.000 1.063 1 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 1 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 2 V N 4.129 124.063 119.914 0.033 0.000 2.435 2 V HA 0.733 4.894 4.120 0.068 0.000 0.290 2 V C 1.128 177.247 176.094 0.042 0.000 1.030 2 V CA 0.498 62.820 62.300 0.038 0.000 0.881 2 V CB 1.358 33.210 31.823 0.048 0.000 0.983 2 V HN 1.142 nan 8.190 nan 0.000 0.445 3 G N 3.443 112.264 108.800 0.035 0.000 2.148 3 G HA2 -0.155 3.846 3.960 0.068 0.000 0.254 3 G HA3 -0.155 3.846 3.960 0.068 0.000 0.254 3 G C 0.490 175.427 174.900 0.061 0.000 0.981 3 G CA 0.277 45.399 45.100 0.037 0.000 0.670 3 G HN 1.295 nan 8.290 nan 0.000 0.528 4 G N -0.678 108.151 108.800 0.048 0.000 2.641 4 G HA2 0.855 4.856 3.960 0.068 0.000 0.239 4 G HA3 0.855 4.856 3.960 0.068 0.000 0.239 4 G C -0.353 174.622 174.900 0.125 0.000 1.402 4 G CA -0.328 44.804 45.100 0.053 0.000 1.046 4 G HN 1.300 nan 8.290 nan 0.000 0.565 5 Y N -2.431 117.865 120.300 -0.007 0.000 2.588 5 Y HA 0.649 5.236 4.550 0.062 0.000 0.343 5 Y C -0.287 175.607 175.900 -0.010 0.000 1.065 5 Y CA -1.648 56.449 58.100 -0.005 0.000 1.038 5 Y CB 1.084 39.543 38.460 -0.001 0.000 1.297 5 Y HN 0.568 nan 8.280 nan 0.000 0.467 6 E N 1.818 122.074 120.200 0.094 0.000 2.417 6 E HA 0.199 4.590 4.350 0.068 0.000 0.261 6 E C -0.692 175.956 176.600 0.080 0.000 1.000 6 E CA -0.298 56.126 56.400 0.040 0.000 0.919 6 E CB 0.391 30.154 29.700 0.105 0.000 0.955 6 E HN 0.767 nan 8.360 nan 0.000 0.455 7 c N 4.571 123.157 118.600 -0.025 0.000 2.700 7 c HA 0.086 4.697 4.570 0.068 0.000 0.397 7 c C 0.761 174.894 174.090 0.072 0.000 1.301 7 c CA -0.400 55.933 56.329 0.008 0.000 2.219 7 c CB -0.025 42.446 42.510 -0.065 0.000 2.699 7 c HN 0.744 nan 8.230 nan 0.000 0.669 8 K N 1.648 122.076 120.400 0.046 0.000 2.412 8 K HA 0.379 4.740 4.320 0.068 0.000 0.281 8 K C 0.301 176.788 176.600 -0.189 0.000 1.027 8 K CA -0.142 56.121 56.287 -0.040 0.000 0.989 8 K CB 0.396 32.905 32.500 0.015 0.000 0.935 8 K HN 0.846 nan 8.250 nan 0.000 0.475 9 A N 4.336 126.861 122.820 -0.490 0.000 2.584 9 A HA -0.008 4.353 4.320 0.068 0.000 0.239 9 A C -0.413 176.908 177.584 -0.438 0.000 1.043 9 A CA 0.402 51.895 52.037 -0.907 0.000 0.756 9 A CB -0.684 17.638 19.000 -1.129 0.000 0.963 9 A HN 0.931 nan 8.150 nan 0.000 0.511 10 Y N 0.413 120.735 120.300 0.037 0.000 4.668 10 Y HA -0.300 4.291 4.550 0.069 0.000 0.234 10 Y C 1.838 177.779 175.900 0.068 0.000 1.056 10 Y CA 1.004 59.167 58.100 0.106 0.000 2.025 10 Y CB -2.636 35.934 38.460 0.184 0.000 1.613 10 Y HN 0.983 nan 8.280 nan 0.000 0.653 11 S N -1.436 114.330 115.700 0.110 0.000 2.522 11 S HA 0.012 4.523 4.470 0.068 0.000 0.227 11 S C 0.809 175.474 174.600 0.108 0.000 0.986 11 S CA 0.662 58.922 58.200 0.100 0.000 0.929 11 S CB 0.203 63.444 63.200 0.068 0.000 0.769 11 S HN 0.417 nan 8.310 nan 0.000 0.529 12 Q N 1.220 121.056 119.800 0.060 0.000 2.831 12 Q HA 0.299 4.680 4.340 0.068 0.000 0.366 12 Q C -2.266 173.636 176.000 -0.163 0.000 0.899 12 Q CA -1.774 54.002 55.803 -0.045 0.000 0.987 12 Q CB 1.028 29.649 28.738 -0.195 0.000 1.382 12 Q HN 0.371 nan 8.270 nan 0.000 0.403 13 P HA -0.196 nan 4.420 nan 0.000 0.226 13 P C 0.800 178.158 177.300 0.097 0.000 1.146 13 P CA 1.373 64.554 63.100 0.135 0.000 0.773 13 P CB 0.099 31.902 31.700 0.173 0.000 0.772 14 H N -1.509 117.629 119.070 0.113 0.000 2.544 14 H HA 0.139 4.735 4.556 0.067 0.000 0.269 14 H C 0.848 176.245 175.328 0.116 0.000 0.970 14 H CA -0.153 55.958 56.048 0.104 0.000 1.219 14 H CB -0.608 29.203 29.762 0.081 0.000 1.421 14 H HN 0.130 nan 8.280 nan 0.000 0.555 15 Q N 2.635 122.171 119.800 -0.441 0.000 2.289 15 Q HA 0.308 4.689 4.340 0.068 0.000 0.273 15 Q C -0.277 175.793 176.000 0.116 0.000 1.029 15 Q CA -0.197 55.502 55.803 -0.173 0.000 0.896 15 Q CB 0.893 29.454 28.738 -0.296 0.000 1.182 15 Q HN 0.336 nan 8.270 nan 0.000 0.385 16 V N 0.611 120.639 119.914 0.191 0.000 3.074 16 V HA 0.845 5.006 4.120 0.068 0.000 0.314 16 V C -0.748 175.530 176.094 0.307 0.000 1.117 16 V CA -0.788 61.649 62.300 0.228 0.000 1.014 16 V CB 2.076 33.968 31.823 0.114 0.000 1.057 16 V HN 0.698 nan 8.190 nan 0.000 0.438 17 S N 2.003 117.781 115.700 0.130 0.000 2.473 17 S HA 0.721 5.232 4.470 0.068 0.000 0.307 17 S C -0.734 173.761 174.600 -0.175 0.000 1.094 17 S CA -0.730 57.493 58.200 0.038 0.000 1.070 17 S CB 0.707 63.738 63.200 -0.281 0.000 1.019 17 S HN 0.782 nan 8.310 nan 0.000 0.480 18 L N 5.036 126.035 121.223 -0.374 0.000 2.276 18 L HA 0.544 4.925 4.340 0.068 0.000 0.286 18 L C 0.213 176.681 176.870 -0.669 0.000 1.061 18 L CA -0.643 53.839 54.840 -0.597 0.000 0.807 18 L CB 0.913 42.399 42.059 -0.956 0.000 1.177 18 L HN 0.619 nan 8.230 nan 0.000 0.429 19 N N 1.233 119.733 118.700 -0.333 0.000 2.310 19 N HA 0.302 5.083 4.740 0.068 0.000 0.292 19 N C -1.075 174.391 175.510 -0.073 0.000 1.049 19 N CA -0.288 52.652 53.050 -0.183 0.000 0.849 19 N CB 2.334 40.657 38.487 -0.273 0.000 1.532 19 N HN 0.416 nan 8.380 nan 0.000 0.479 20 S N 1.403 117.050 115.700 -0.088 0.000 2.901 20 S HA 0.462 4.973 4.470 0.068 0.000 0.248 20 S C 0.793 175.246 174.600 -0.244 0.000 1.021 20 S CA 0.200 58.300 58.200 -0.167 0.000 1.090 20 S CB 0.447 63.517 63.200 -0.217 0.000 1.039 20 S HN 0.912 nan 8.310 nan 0.000 0.514 21 G N 1.276 109.961 108.800 -0.190 0.000 3.006 21 G HA2 -0.074 3.927 3.960 0.068 0.000 0.195 21 G HA3 -0.074 3.927 3.960 0.068 0.000 0.195 21 G C -0.386 174.551 174.900 0.062 0.000 1.034 21 G CA 0.104 45.167 45.100 -0.061 0.000 0.807 21 G HN 0.666 nan 8.290 nan 0.000 0.469 22 Y N -0.966 119.350 120.300 0.027 0.000 2.656 22 Y HA 0.776 5.367 4.550 0.068 0.000 0.334 22 Y C -0.429 175.530 175.900 0.098 0.000 1.179 22 Y CA -1.452 56.673 58.100 0.042 0.000 1.050 22 Y CB 0.281 38.770 38.460 0.049 0.000 1.308 22 Y HN 0.358 nan 8.280 nan 0.000 0.456 23 H N 2.034 121.189 119.070 0.142 0.000 2.848 23 H HA 0.287 4.883 4.556 0.068 0.000 0.317 23 H C -0.192 175.279 175.328 0.239 0.000 1.046 23 H CA 0.200 56.257 56.048 0.016 0.000 1.470 23 H CB 0.517 30.227 29.762 -0.088 0.000 1.483 23 H HN 0.671 nan 8.280 nan 0.000 0.548 24 F N 1.043 120.652 119.950 -0.567 0.000 2.831 24 F HA 0.446 5.014 4.527 0.069 0.000 0.334 24 F C -0.509 175.071 175.800 -0.368 0.000 1.071 24 F CA -0.726 57.097 58.000 -0.295 0.000 1.172 24 F CB -0.048 38.871 39.000 -0.136 0.000 1.054 24 F HN 0.460 nan 8.300 nan 0.000 0.572 25 c N 0.368 118.334 118.600 -1.058 0.000 3.306 25 c HA 0.771 5.382 4.570 0.068 0.000 0.335 25 c C 0.584 174.469 174.090 -0.342 0.000 1.382 25 c CA -0.549 55.455 56.329 -0.543 0.000 1.254 25 c CB 1.191 43.419 42.510 -0.469 0.000 1.555 25 c HN 0.687 nan 8.230 nan 0.000 0.463 26 G N -0.297 108.484 108.800 -0.032 0.000 2.705 26 G HA2 0.852 4.853 3.960 0.068 0.000 0.299 26 G HA3 0.852 4.853 3.960 0.068 0.000 0.299 26 G C -0.387 174.530 174.900 0.028 0.000 1.315 26 G CA 0.105 45.277 45.100 0.120 0.000 1.045 26 G HN 1.490 nan 8.290 nan 0.000 0.517 27 G N -1.862 106.987 108.800 0.083 0.000 2.523 27 G HA2 0.513 4.514 3.960 0.068 0.000 0.291 27 G HA3 0.513 4.514 3.960 0.068 0.000 0.291 27 G C -1.430 173.544 174.900 0.123 0.000 1.450 27 G CA -0.298 44.847 45.100 0.075 0.000 0.790 27 G HN 0.871 nan 8.290 nan 0.000 0.496 28 S N -0.413 115.375 115.700 0.146 0.000 2.594 28 S HA 0.502 5.013 4.470 0.068 0.000 0.296 28 S C -0.637 174.075 174.600 0.188 0.000 1.124 28 S CA -0.499 57.825 58.200 0.207 0.000 1.011 28 S CB 1.645 64.990 63.200 0.240 0.000 1.016 28 S HN 0.757 nan 8.310 nan 0.000 0.485 29 L N 4.901 126.244 121.223 0.201 0.000 2.410 29 L HA 0.316 4.697 4.340 0.068 0.000 0.273 29 L C 0.833 177.805 176.870 0.170 0.000 1.144 29 L CA 0.444 55.389 54.840 0.175 0.000 0.863 29 L CB 0.901 43.057 42.059 0.162 0.000 1.140 29 L HN 0.615 nan 8.230 nan 0.000 0.463 30 V N 0.703 120.714 119.914 0.161 0.000 3.605 30 V HA 0.500 4.661 4.120 0.068 0.000 0.284 30 V C -0.041 176.126 176.094 0.121 0.000 1.386 30 V CA 0.639 63.014 62.300 0.126 0.000 1.053 30 V CB -1.050 30.836 31.823 0.105 0.000 0.857 30 V HN 0.953 nan 8.190 nan 0.000 0.436 31 N N -0.784 118.006 118.700 0.151 0.000 3.373 31 N HA 0.108 4.889 4.740 0.068 0.000 0.275 31 N C 0.608 176.196 175.510 0.130 0.000 1.489 31 N CA -0.063 53.069 53.050 0.137 0.000 0.872 31 N CB 0.162 38.743 38.487 0.157 0.000 1.555 31 N HN 0.011 nan 8.380 nan 0.000 0.500 32 E N -0.400 119.861 120.200 0.102 0.000 2.338 32 E HA -0.108 4.283 4.350 0.068 0.000 0.197 32 E C -0.356 176.263 176.600 0.031 0.000 1.007 32 E CA 1.222 57.661 56.400 0.064 0.000 0.849 32 E CB -0.370 29.357 29.700 0.045 0.000 0.774 32 E HN 0.565 nan 8.360 nan 0.000 0.506 33 N N -0.764 117.962 118.700 0.044 0.000 2.273 33 N HA 0.074 4.855 4.740 0.068 0.000 0.192 33 N C -0.578 174.728 175.510 -0.340 0.000 1.132 33 N CA 0.183 53.139 53.050 -0.155 0.000 0.887 33 N CB 0.344 38.704 38.487 -0.212 0.000 1.048 33 N HN 0.097 nan 8.380 nan 0.000 0.490 34 W N 0.571 121.878 121.300 0.012 0.000 2.844 34 W HA 0.621 5.322 4.660 0.068 0.000 0.340 34 W C -0.529 176.007 176.519 0.028 0.000 1.093 34 W CA -0.632 56.719 57.345 0.010 0.000 1.212 34 W CB 1.371 30.826 29.460 -0.008 0.000 1.422 34 W HN -0.449 nan 8.180 nan 0.000 0.515 35 V N 2.805 122.898 119.914 0.298 0.000 2.588 35 V HA 0.484 4.645 4.120 0.068 0.000 0.304 35 V C -0.691 175.527 176.094 0.206 0.000 1.042 35 V CA -1.128 61.291 62.300 0.198 0.000 0.877 35 V CB 1.814 33.707 31.823 0.116 0.000 0.996 35 V HN 0.304 nan 8.190 nan 0.000 0.425 36 V N 3.777 123.793 119.914 0.169 0.000 2.427 36 V HA 0.706 4.867 4.120 0.068 0.000 0.286 36 V C 0.252 176.416 176.094 0.116 0.000 1.034 36 V CA 0.279 62.670 62.300 0.152 0.000 0.893 36 V CB 1.557 33.466 31.823 0.142 0.000 0.982 36 V HN 0.971 nan 8.190 nan 0.000 0.452 37 S N 3.039 118.794 115.700 0.092 0.000 2.998 37 S HA 0.883 5.394 4.470 0.068 0.000 0.321 37 S C -0.609 173.990 174.600 -0.001 0.000 1.171 37 S CA 0.061 58.282 58.200 0.037 0.000 0.882 37 S CB 1.725 64.924 63.200 -0.001 0.000 1.301 37 S HN 1.049 nan 8.310 nan 0.000 0.629 38 A N 0.550 123.325 122.820 -0.074 0.000 2.301 38 A HA 0.746 5.107 4.320 0.068 0.000 0.312 38 A C 1.036 178.492 177.584 -0.212 0.000 1.182 38 A CA 0.112 52.071 52.037 -0.130 0.000 0.826 38 A CB 0.575 19.458 19.000 -0.195 0.000 1.134 38 A HN 1.264 nan 8.150 nan 0.000 0.501 39 A N 1.273 123.927 122.820 -0.276 0.000 2.019 39 A HA -0.149 4.212 4.320 0.068 0.000 0.219 39 A C 1.702 178.987 177.584 -0.500 0.000 1.164 39 A CA 1.725 53.462 52.037 -0.501 0.000 0.644 39 A CB -0.910 17.489 19.000 -1.002 0.000 0.805 39 A HN 1.076 nan 8.150 nan 0.000 0.449 40 H N -2.457 116.435 119.070 -0.297 0.000 2.563 40 H HA 0.031 4.628 4.556 0.067 0.000 0.272 40 H C 1.093 176.462 175.328 0.068 0.000 1.005 40 H CA 1.126 57.155 56.048 -0.032 0.000 1.171 40 H CB -0.525 29.306 29.762 0.116 0.000 1.351 40 H HN 0.387 nan 8.280 nan 0.000 0.602 41 c N 1.128 119.555 118.600 -0.288 0.000 2.791 41 c HA 0.099 4.710 4.570 0.068 0.000 0.270 41 c C 0.720 174.871 174.090 0.101 0.000 1.257 41 c CA -0.736 55.546 56.329 -0.078 0.000 1.699 41 c CB -2.170 40.235 42.510 -0.176 0.000 1.904 41 c HN 0.564 nan 8.230 nan 0.000 0.603 42 Y N 3.069 123.343 120.300 -0.042 0.000 2.811 42 Y HA 0.186 4.777 4.550 0.068 0.000 0.334 42 Y C 0.352 176.263 175.900 0.017 0.000 1.247 42 Y CA 1.024 59.118 58.100 -0.010 0.000 1.526 42 Y CB 0.148 38.580 38.460 -0.045 0.000 1.284 42 Y HN 0.276 nan 8.280 nan 0.000 0.586 43 K N 3.365 123.154 120.400 -1.019 0.000 2.543 43 K HA 0.225 4.586 4.320 0.068 0.000 0.255 43 K C 0.554 176.580 176.600 -0.957 0.000 0.934 43 K CA -0.000 55.797 56.287 -0.817 0.000 0.810 43 K CB 1.525 33.807 32.500 -0.364 0.000 1.315 43 K HN 0.701 nan 8.250 nan 0.000 0.433 44 S N 3.362 118.670 115.700 -0.653 0.000 2.387 44 S HA -0.212 4.299 4.470 0.068 0.000 0.230 44 S C 0.552 175.049 174.600 -0.172 0.000 1.035 44 S CA 0.900 58.935 58.200 -0.275 0.000 1.014 44 S CB -0.465 62.697 63.200 -0.063 0.000 0.836 44 S HN 0.727 nan 8.310 nan 0.000 0.466 45 R N -0.280 120.118 120.500 -0.171 0.000 2.651 45 R HA 0.726 5.107 4.340 0.068 0.000 0.278 45 R C -1.437 174.802 176.300 -0.102 0.000 1.010 45 R CA -0.860 55.175 56.100 -0.108 0.000 0.896 45 R CB 2.077 32.331 30.300 -0.075 0.000 1.211 45 R HN 0.339 nan 8.270 nan 0.000 0.456 46 V N -2.067 117.803 119.914 -0.073 0.000 3.120 46 V HA 0.522 4.683 4.120 0.068 0.000 0.303 46 V C -0.949 175.105 176.094 -0.067 0.000 1.238 46 V CA -1.023 61.251 62.300 -0.044 0.000 1.008 46 V CB 2.033 33.862 31.823 0.010 0.000 1.064 46 V HN 1.005 nan 8.190 nan 0.000 0.434 47 E N 1.909 122.058 120.200 -0.086 0.000 2.146 47 E HA 0.596 4.987 4.350 0.068 0.000 0.282 47 E C -1.172 175.332 176.600 -0.159 0.000 0.989 47 E CA -0.641 55.690 56.400 -0.114 0.000 0.799 47 E CB 1.851 31.466 29.700 -0.143 0.000 1.088 47 E HN 0.725 nan 8.360 nan 0.000 0.397 48 V N 5.997 125.842 119.914 -0.115 0.000 2.432 48 V HA 0.286 4.447 4.120 0.068 0.000 0.275 48 V C 0.206 176.238 176.094 -0.104 0.000 1.043 48 V CA -0.343 61.893 62.300 -0.107 0.000 0.925 48 V CB 1.034 32.828 31.823 -0.048 0.000 0.985 48 V HN 0.664 nan 8.190 nan 0.000 0.466 49 R N 5.225 125.630 120.500 -0.159 0.000 2.246 49 R HA 0.604 4.985 4.340 0.068 0.000 0.332 49 R C -1.299 175.028 176.300 0.045 0.000 0.974 49 R CA -0.602 55.415 56.100 -0.138 0.000 0.837 49 R CB 1.114 31.126 30.300 -0.481 0.000 1.145 49 R HN 0.491 nan 8.270 nan 0.000 0.467 50 L N 0.401 121.718 121.223 0.158 0.000 2.358 50 L HA 0.552 4.933 4.340 0.068 0.000 0.268 50 L C 1.354 178.354 176.870 0.217 0.000 1.032 50 L CA -0.142 54.803 54.840 0.176 0.000 0.805 50 L CB 1.388 43.535 42.059 0.147 0.000 1.253 50 L HN 0.812 nan 8.230 nan 0.000 0.452 51 G N -0.418 108.530 108.800 0.247 0.000 2.198 51 G HA2 -0.200 3.801 3.960 0.068 0.000 0.260 51 G HA3 -0.200 3.801 3.960 0.068 0.000 0.260 51 G C 0.120 175.239 174.900 0.364 0.000 1.025 51 G CA -0.183 45.092 45.100 0.292 0.000 0.769 51 G HN 0.491 nan 8.290 nan 0.000 0.507 52 E N -1.311 119.107 120.200 0.363 0.000 2.277 52 E HA 0.547 4.938 4.350 0.068 0.000 0.274 52 E C 0.721 177.600 176.600 0.466 0.000 1.022 52 E CA -0.499 56.100 56.400 0.331 0.000 0.853 52 E CB 1.678 31.433 29.700 0.092 0.000 1.086 52 E HN 0.449 nan 8.360 nan 0.000 0.397 53 H N 1.245 120.450 119.070 0.225 0.000 2.027 53 H HA 0.133 4.729 4.556 0.067 0.000 0.209 53 H C -0.153 175.343 175.328 0.279 0.000 0.903 53 H CA 0.169 56.305 56.048 0.147 0.000 1.078 53 H CB 0.587 30.225 29.762 -0.206 0.000 1.248 53 H HN 0.297 nan 8.280 nan 0.000 0.432 54 N N 1.775 120.487 118.700 0.019 0.000 2.485 54 N HA 0.085 4.866 4.740 0.068 0.000 0.243 54 N C 0.947 176.385 175.510 -0.120 0.000 0.987 54 N CA -0.120 52.893 53.050 -0.061 0.000 0.940 54 N CB 0.602 39.084 38.487 -0.008 0.000 1.122 54 N HN 0.612 nan 8.380 nan 0.000 0.509 55 I N 0.123 120.491 120.570 -0.338 0.000 3.241 55 I HA 0.022 4.233 4.170 0.068 0.000 0.280 55 I C 0.807 176.791 176.117 -0.220 0.000 1.320 55 I CA 0.625 61.657 61.300 -0.447 0.000 1.413 55 I CB 0.015 37.482 38.000 -0.887 0.000 1.060 55 I HN 0.027 nan 8.210 nan 0.000 0.500 56 K N 1.036 121.359 120.400 -0.129 0.000 2.360 56 K HA 0.388 4.749 4.320 0.068 0.000 0.196 56 K C 0.167 176.755 176.600 -0.020 0.000 1.049 56 K CA 0.257 56.507 56.287 -0.061 0.000 1.049 56 K CB 1.027 33.499 32.500 -0.046 0.000 0.881 56 K HN 0.190 nan 8.250 nan 0.000 0.542 57 V N 2.110 122.016 119.914 -0.013 0.000 2.495 57 V HA 0.226 4.387 4.120 0.068 0.000 0.298 57 V C -0.195 175.912 176.094 0.022 0.000 1.031 57 V CA -0.821 61.485 62.300 0.009 0.000 0.871 57 V CB 1.826 33.658 31.823 0.015 0.000 0.988 57 V HN 0.022 nan 8.190 nan 0.000 0.432 58 T N 4.270 118.834 114.554 0.016 0.000 2.799 58 T HA 0.169 4.560 4.350 0.068 0.000 0.296 58 T C 0.868 175.564 174.700 -0.007 0.000 0.947 58 T CA 0.025 62.124 62.100 -0.001 0.000 1.141 58 T CB 0.777 69.627 68.868 -0.030 0.000 0.891 58 T HN 0.814 nan 8.240 nan 0.000 0.533 59 E N 1.417 121.612 120.200 -0.009 0.000 2.447 59 E HA 0.299 4.690 4.350 0.068 0.000 0.204 59 E C 1.646 178.205 176.600 -0.068 0.000 0.977 59 E CA 0.123 56.520 56.400 -0.004 0.000 0.950 59 E CB 0.501 30.239 29.700 0.063 0.000 0.975 59 E HN 0.906 nan 8.360 nan 0.000 0.496 60 G N 1.353 110.083 108.800 -0.116 0.000 2.176 60 G HA2 -0.299 3.702 3.960 0.068 0.000 0.232 60 G HA3 -0.299 3.702 3.960 0.068 0.000 0.232 60 G C 1.036 175.775 174.900 -0.267 0.000 0.986 60 G CA 0.605 45.611 45.100 -0.155 0.000 0.643 60 G HN 0.359 nan 8.290 nan 0.000 0.522 61 S N -0.770 114.709 115.700 -0.368 0.000 2.539 61 S HA 0.470 4.981 4.470 0.068 0.000 0.221 61 S C 0.431 174.876 174.600 -0.259 0.000 0.987 61 S CA 0.482 58.260 58.200 -0.704 0.000 0.929 61 S CB 0.779 63.199 63.200 -1.300 0.000 0.832 61 S HN 0.469 nan 8.310 nan 0.000 0.492 62 E N 1.769 121.890 120.200 -0.131 0.000 2.318 62 E HA 0.530 4.921 4.350 0.068 0.000 0.265 62 E C -0.471 176.090 176.600 -0.066 0.000 1.069 62 E CA -0.199 56.191 56.400 -0.016 0.000 0.893 62 E CB 0.506 30.231 29.700 0.043 0.000 1.076 62 E HN 0.337 nan 8.360 nan 0.000 0.414 63 Q N 1.286 121.140 119.800 0.091 0.000 2.275 63 Q HA 0.359 4.740 4.340 0.068 0.000 0.266 63 Q C -1.347 174.860 176.000 0.345 0.000 1.002 63 Q CA -0.605 55.252 55.803 0.089 0.000 0.761 63 Q CB 1.267 30.058 28.738 0.087 0.000 1.255 63 Q HN 0.362 nan 8.270 nan 0.000 0.446 64 F N 3.471 123.409 119.950 -0.021 0.000 2.388 64 F HA 0.543 5.111 4.527 0.068 0.000 0.358 64 F C 0.035 175.816 175.800 -0.030 0.000 1.122 64 F CA -1.206 56.776 58.000 -0.030 0.000 1.056 64 F CB 0.664 39.642 39.000 -0.036 0.000 1.155 64 F HN 0.347 nan 8.300 nan 0.000 0.461 65 I N 2.644 123.292 120.570 0.131 0.000 2.499 65 I HA 0.242 4.453 4.170 0.068 0.000 0.288 65 I C -0.122 175.995 176.117 -0.001 0.000 1.048 65 I CA -0.807 60.522 61.300 0.049 0.000 1.062 65 I CB 2.248 40.262 38.000 0.023 0.000 1.238 65 I HN 0.492 nan 8.210 nan 0.000 0.426 66 S N 3.771 119.464 115.700 -0.012 0.000 2.580 66 S HA 0.382 4.893 4.470 0.068 0.000 0.274 66 S C 0.273 174.839 174.600 -0.057 0.000 1.329 66 S CA -0.775 57.403 58.200 -0.036 0.000 1.036 66 S CB 1.231 64.413 63.200 -0.029 0.000 0.919 66 S HN 0.678 nan 8.310 nan 0.000 0.515 67 S N 1.481 117.141 115.700 -0.067 0.000 2.603 67 S HA 0.375 4.886 4.470 0.068 0.000 0.268 67 S C 0.919 175.469 174.600 -0.082 0.000 1.317 67 S CA -0.175 57.974 58.200 -0.084 0.000 1.012 67 S CB 1.024 64.181 63.200 -0.072 0.000 0.926 67 S HN 1.217 nan 8.310 nan 0.000 0.539 68 S N 0.506 116.141 115.700 -0.108 0.000 2.554 68 S HA 0.368 4.879 4.470 0.068 0.000 0.227 68 S C 0.266 174.827 174.600 -0.065 0.000 1.050 68 S CA -0.649 57.497 58.200 -0.089 0.000 0.927 68 S CB 0.015 63.145 63.200 -0.116 0.000 0.859 68 S HN 0.694 nan 8.310 nan 0.000 0.494 69 R N 0.677 121.131 120.500 -0.077 0.000 2.584 69 R HA 0.619 5.000 4.340 0.068 0.000 0.276 69 R C -2.014 174.318 176.300 0.053 0.000 1.046 69 R CA -0.427 55.673 56.100 0.002 0.000 0.906 69 R CB 2.030 32.336 30.300 0.011 0.000 1.215 69 R HN 0.130 nan 8.270 nan 0.000 0.449 70 V N 4.396 124.394 119.914 0.140 0.000 2.419 70 V HA 0.493 4.654 4.120 0.068 0.000 0.287 70 V C -0.159 176.130 176.094 0.325 0.000 1.017 70 V CA -0.615 61.810 62.300 0.208 0.000 0.844 70 V CB 1.700 33.599 31.823 0.127 0.000 1.011 70 V HN 0.574 nan 8.190 nan 0.000 0.429 71 I N 4.884 125.644 120.570 0.317 0.000 2.382 71 I HA 0.517 4.728 4.170 0.068 0.000 0.285 71 I C 0.461 176.782 176.117 0.339 0.000 1.007 71 I CA -0.506 60.983 61.300 0.315 0.000 1.142 71 I CB 1.260 39.453 38.000 0.321 0.000 1.289 71 I HN 0.449 nan 8.210 nan 0.000 0.453 72 R N 3.272 123.876 120.500 0.173 0.000 2.531 72 R HA 0.231 4.612 4.340 0.068 0.000 0.273 72 R C 0.311 176.607 176.300 -0.007 0.000 1.070 72 R CA -0.733 55.386 56.100 0.031 0.000 1.112 72 R CB 0.613 30.822 30.300 -0.152 0.000 1.049 72 R HN 0.520 nan 8.270 nan 0.000 0.508 73 H N 4.682 123.516 119.070 -0.393 0.000 2.928 73 H HA 0.004 4.602 4.556 0.070 0.000 0.338 73 H C -1.479 173.644 175.328 -0.343 0.000 1.047 73 H CA -1.334 54.204 56.048 -0.850 0.000 1.435 73 H CB 1.278 30.433 29.762 -1.010 0.000 1.428 73 H HN 0.414 nan 8.280 nan 0.000 0.590 74 P HA -0.135 nan 4.420 nan 0.000 0.221 74 P C 0.096 177.415 177.300 0.032 0.000 1.145 74 P CA 1.348 64.348 63.100 -0.165 0.000 0.795 74 P CB 0.277 31.863 31.700 -0.190 0.000 0.775 75 N N -1.844 117.028 118.700 0.286 0.000 2.268 75 N HA -0.001 4.780 4.740 0.068 0.000 0.204 75 N C 0.088 175.693 175.510 0.158 0.000 1.124 75 N CA -0.552 52.636 53.050 0.231 0.000 0.838 75 N CB -0.229 38.409 38.487 0.252 0.000 0.994 75 N HN 0.103 nan 8.380 nan 0.000 0.489 76 Y N 2.300 122.623 120.300 0.038 0.000 2.717 76 Y HA 0.012 4.602 4.550 0.067 0.000 0.330 76 Y C -0.001 175.887 175.900 -0.020 0.000 1.217 76 Y CA -0.195 57.882 58.100 -0.037 0.000 1.506 76 Y CB 0.547 38.974 38.460 -0.055 0.000 1.268 76 Y HN -0.208 nan 8.280 nan 0.000 0.561 77 S N 4.340 119.662 115.700 -0.630 0.000 2.669 77 S HA 0.291 4.802 4.470 0.068 0.000 0.315 77 S C 0.680 174.776 174.600 -0.840 0.000 1.106 77 S CA -0.168 57.701 58.200 -0.551 0.000 1.107 77 S CB 0.240 63.300 63.200 -0.233 0.000 0.990 77 S HN 0.886 nan 8.310 nan 0.000 0.471 78 S N 4.718 119.921 115.700 -0.829 0.000 2.402 78 S HA -0.169 4.342 4.470 0.068 0.000 0.229 78 S C 1.747 176.191 174.600 -0.260 0.000 1.021 78 S CA 1.225 59.108 58.200 -0.528 0.000 0.974 78 S CB -0.950 62.124 63.200 -0.209 0.000 0.800 78 S HN 1.002 nan 8.310 nan 0.000 0.484 79 Y N 3.887 124.031 120.300 -0.260 0.000 2.224 79 Y HA 0.011 4.604 4.550 0.070 0.000 0.289 79 Y C 1.487 177.238 175.900 -0.250 0.000 1.146 79 Y CA 1.275 59.253 58.100 -0.203 0.000 1.182 79 Y CB -1.150 37.216 38.460 -0.157 0.000 0.983 79 Y HN 0.601 nan 8.280 nan 0.000 0.524 80 N N 0.612 118.580 118.700 -1.219 0.000 2.204 80 N HA 0.185 4.967 4.740 0.068 0.000 0.219 80 N C -0.156 174.884 175.510 -0.783 0.000 1.151 80 N CA 0.299 52.697 53.050 -1.087 0.000 0.867 80 N CB -0.036 37.683 38.487 -1.280 0.000 1.043 80 N HN 0.359 nan 8.380 nan 0.000 0.516 81 I N 0.587 120.800 120.570 -0.594 0.000 6.697 81 I HA -0.288 3.923 4.170 0.068 0.000 0.126 81 I C -0.744 175.262 176.117 -0.185 0.000 1.764 81 I CA 0.546 61.640 61.300 -0.344 0.000 2.245 81 I CB -1.582 36.110 38.000 -0.514 0.000 3.404 81 I HN 0.386 nan 8.210 nan 0.000 0.228 82 D N 2.571 122.843 120.400 -0.214 0.000 2.225 82 D HA 0.260 4.941 4.640 0.068 0.000 0.249 82 D C 0.731 177.061 176.300 0.049 0.000 1.052 82 D CA -0.019 53.936 54.000 -0.075 0.000 0.909 82 D CB 0.623 41.340 40.800 -0.138 0.000 1.186 82 D HN 0.260 nan 8.370 nan 0.000 0.431 83 N N 2.441 121.199 118.700 0.097 0.000 2.725 83 N HA -0.233 4.548 4.740 0.068 0.000 0.251 83 N C -0.914 174.582 175.510 -0.025 0.000 1.031 83 N CA 0.448 53.508 53.050 0.017 0.000 0.720 83 N CB -0.930 37.475 38.487 -0.137 0.000 0.930 83 N HN 0.493 nan 8.380 nan 0.000 0.543 84 D N 1.098 121.542 120.400 0.073 0.000 2.688 84 D HA 0.362 5.043 4.640 0.068 0.000 0.228 84 D C 0.079 176.315 176.300 -0.106 0.000 1.116 84 D CA 0.053 54.099 54.000 0.076 0.000 1.023 84 D CB -0.245 40.691 40.800 0.226 0.000 1.100 84 D HN 0.505 nan 8.370 nan 0.000 0.487 85 I N 1.239 121.638 120.570 -0.284 0.000 2.865 85 I HA 0.495 4.706 4.170 0.068 0.000 0.302 85 I C -1.444 174.573 176.117 -0.167 0.000 1.140 85 I CA -0.980 60.163 61.300 -0.262 0.000 1.021 85 I CB 1.820 39.518 38.000 -0.503 0.000 1.233 85 I HN 0.096 nan 8.210 nan 0.000 0.427 86 M N 7.044 126.659 119.600 0.026 0.000 2.520 86 M HA 0.511 5.032 4.480 0.068 0.000 0.280 86 M C -2.383 174.079 176.300 0.270 0.000 1.232 86 M CA -0.632 54.769 55.300 0.170 0.000 0.892 86 M CB 2.303 34.943 32.600 0.067 0.000 1.728 86 M HN 0.506 nan 8.290 nan 0.000 0.475 87 L N 4.194 125.629 121.223 0.353 0.000 2.346 87 L HA 0.638 5.019 4.340 0.068 0.000 0.276 87 L C -1.222 175.870 176.870 0.369 0.000 1.006 87 L CA -0.710 54.324 54.840 0.324 0.000 0.817 87 L CB 2.138 44.298 42.059 0.168 0.000 1.272 87 L HN 0.676 nan 8.230 nan 0.000 0.421 88 I N 3.553 124.324 120.570 0.335 0.000 2.389 88 I HA 0.318 4.529 4.170 0.068 0.000 0.288 88 I C -0.275 175.848 176.117 0.010 0.000 0.999 88 I CA -0.582 60.816 61.300 0.163 0.000 1.129 88 I CB 1.934 39.977 38.000 0.071 0.000 1.288 88 I HN 0.479 nan 8.210 nan 0.000 0.444 89 K N 7.108 127.324 120.400 -0.306 0.000 2.183 89 K HA 0.543 4.904 4.320 0.068 0.000 0.274 89 K C -0.875 175.458 176.600 -0.444 0.000 1.009 89 K CA -0.572 55.198 56.287 -0.862 0.000 0.888 89 K CB 0.997 32.769 32.500 -1.212 0.000 1.078 89 K HN 0.548 nan 8.250 nan 0.000 0.459 90 L N 3.565 124.548 121.223 -0.401 0.000 2.380 90 L HA 0.062 4.443 4.340 0.068 0.000 0.273 90 L C 1.685 178.431 176.870 -0.207 0.000 1.138 90 L CA -0.293 54.415 54.840 -0.220 0.000 0.832 90 L CB 1.436 43.405 42.059 -0.150 0.000 1.124 90 L HN 0.873 nan 8.230 nan 0.000 0.454 91 S N 1.318 116.938 115.700 -0.134 0.000 2.419 91 S HA -0.072 4.439 4.470 0.068 0.000 0.233 91 S C 0.536 175.082 174.600 -0.089 0.000 1.016 91 S CA 0.704 58.840 58.200 -0.106 0.000 0.974 91 S CB -0.036 63.123 63.200 -0.069 0.000 0.786 91 S HN 0.626 nan 8.310 nan 0.000 0.492 92 K N 1.482 121.835 120.400 -0.077 0.000 2.469 92 K HA 0.530 4.891 4.320 0.068 0.000 0.254 92 K C -3.123 173.444 176.600 -0.055 0.000 0.939 92 K CA -2.386 53.867 56.287 -0.056 0.000 0.812 92 K CB 2.093 34.574 32.500 -0.032 0.000 1.301 92 K HN -0.020 nan 8.250 nan 0.000 0.433 93 P HA 0.073 nan 4.420 nan 0.000 0.271 93 P C -1.027 176.269 177.300 -0.007 0.000 1.216 93 P CA -0.312 62.770 63.100 -0.029 0.000 0.776 93 P CB 1.059 32.749 31.700 -0.016 0.000 0.881 94 A N 3.184 126.008 122.820 0.006 0.000 2.340 94 A HA 0.388 4.749 4.320 0.068 0.000 0.268 94 A C 0.378 177.980 177.584 0.030 0.000 1.100 94 A CA -0.137 51.916 52.037 0.027 0.000 0.803 94 A CB -0.287 18.740 19.000 0.045 0.000 1.043 94 A HN 0.503 nan 8.150 nan 0.000 0.488 95 T N 3.389 117.962 114.554 0.032 0.000 2.729 95 T HA 0.383 4.774 4.350 0.068 0.000 0.296 95 T C 0.101 174.821 174.700 0.034 0.000 0.928 95 T CA 0.089 62.205 62.100 0.027 0.000 1.045 95 T CB -0.212 68.670 68.868 0.022 0.000 0.902 95 T HN 0.402 nan 8.240 nan 0.000 0.500 96 L N 5.701 126.940 121.223 0.026 0.000 2.361 96 L HA 0.369 4.750 4.340 0.068 0.000 0.278 96 L C 0.643 177.511 176.870 -0.004 0.000 1.113 96 L CA -0.482 54.372 54.840 0.024 0.000 0.849 96 L CB -0.117 41.958 42.059 0.026 0.000 1.155 96 L HN 0.739 nan 8.230 nan 0.000 0.452 97 N N -0.009 118.676 118.700 -0.024 0.000 3.649 97 N HA 0.161 4.942 4.740 0.068 0.000 0.342 97 N C 0.637 176.038 175.510 -0.182 0.000 1.609 97 N CA -0.075 52.916 53.050 -0.098 0.000 0.692 97 N CB -0.045 38.380 38.487 -0.103 0.000 2.712 97 N HN 0.309 nan 8.380 nan 0.000 0.598 98 T N -3.849 110.460 114.554 -0.408 0.000 3.055 98 T HA 0.059 4.450 4.350 0.068 0.000 0.265 98 T C 0.515 174.889 174.700 -0.543 0.000 1.111 98 T CA 1.008 62.794 62.100 -0.522 0.000 1.118 98 T CB -0.544 67.883 68.868 -0.736 0.000 0.909 98 T HN 0.442 nan 8.240 nan 0.000 0.501 99 Y N 0.549 120.755 120.300 -0.156 0.000 2.498 99 Y HA 0.551 5.142 4.550 0.068 0.000 0.259 99 Y C 0.629 176.539 175.900 0.016 0.000 1.086 99 Y CA -1.091 56.897 58.100 -0.187 0.000 1.287 99 Y CB 0.542 38.788 38.460 -0.357 0.000 1.146 99 Y HN 0.051 nan 8.280 nan 0.000 0.523 100 V N 2.240 122.232 119.914 0.130 0.000 2.443 100 V HA 0.490 4.651 4.120 0.068 0.000 0.293 100 V C -0.720 175.430 176.094 0.093 0.000 1.021 100 V CA -0.735 61.644 62.300 0.131 0.000 0.848 100 V CB 1.609 33.508 31.823 0.126 0.000 0.998 100 V HN 0.012 nan 8.190 nan 0.000 0.424 101 Q N 5.039 124.910 119.800 0.118 0.000 2.377 101 Q HA 0.515 4.896 4.340 0.068 0.000 0.279 101 Q C -2.895 173.194 176.000 0.148 0.000 1.049 101 Q CA -1.626 54.243 55.803 0.109 0.000 0.825 101 Q CB 3.779 32.576 28.738 0.097 0.000 1.401 101 Q HN 0.410 nan 8.270 nan 0.000 0.404 102 P HA 0.275 nan 4.420 nan 0.000 0.279 102 P C -0.699 176.661 177.300 0.100 0.000 1.252 102 P CA -0.455 62.721 63.100 0.127 0.000 0.811 102 P CB 1.408 33.166 31.700 0.096 0.000 1.035 103 V N 1.058 121.012 119.914 0.067 0.000 2.581 103 V HA 0.624 4.785 4.120 0.068 0.000 0.303 103 V C -0.084 175.995 176.094 -0.026 0.000 1.041 103 V CA -0.895 61.367 62.300 -0.063 0.000 0.907 103 V CB 1.197 32.837 31.823 -0.306 0.000 0.994 103 V HN 0.799 nan 8.190 nan 0.000 0.442 104 A N 6.506 129.305 122.820 -0.035 0.000 2.407 104 A HA 0.585 4.946 4.320 0.068 0.000 0.248 104 A C -0.099 177.480 177.584 -0.008 0.000 1.082 104 A CA -0.328 51.701 52.037 -0.012 0.000 0.785 104 A CB 0.106 19.098 19.000 -0.013 0.000 1.020 104 A HN 0.915 nan 8.150 nan 0.000 0.489 105 L N 2.872 124.101 121.223 0.010 0.000 2.453 105 L HA 0.313 4.694 4.340 0.068 0.000 0.261 105 L C -1.641 175.239 176.870 0.017 0.000 1.179 105 L CA -1.725 53.131 54.840 0.026 0.000 0.813 105 L CB 0.638 42.719 42.059 0.037 0.000 1.110 105 L HN 0.551 nan 8.230 nan 0.000 0.466 106 P HA 0.036 nan 4.420 nan 0.000 0.271 106 P C -0.117 177.188 177.300 0.008 0.000 1.216 106 P CA -0.291 62.816 63.100 0.012 0.000 0.776 106 P CB 1.091 32.802 31.700 0.019 0.000 0.881 107 S N 0.819 116.516 115.700 -0.005 0.000 2.524 107 S HA 0.166 4.677 4.470 0.068 0.000 0.216 107 S C 0.728 175.321 174.600 -0.011 0.000 0.987 107 S CA 0.157 58.353 58.200 -0.006 0.000 0.909 107 S CB -0.457 62.737 63.200 -0.010 0.000 0.781 107 S HN 0.750 nan 8.310 nan 0.000 0.521 108 S N -0.787 114.902 115.700 -0.018 0.000 2.636 108 S HA 0.479 4.990 4.470 0.068 0.000 0.266 108 S C -1.091 173.485 174.600 -0.040 0.000 1.147 108 S CA -0.975 57.208 58.200 -0.027 0.000 0.815 108 S CB 0.398 63.580 63.200 -0.031 0.000 1.119 108 S HN 0.253 nan 8.310 nan 0.000 0.470 109 c N 2.587 121.155 118.600 -0.052 0.000 2.394 109 c HA 0.808 5.419 4.570 0.068 0.000 0.362 109 c C 1.292 175.319 174.090 -0.106 0.000 1.268 109 c CA -0.001 56.281 56.329 -0.079 0.000 1.828 109 c CB -0.641 41.825 42.510 -0.073 0.000 2.442 109 c HN 1.008 nan 8.230 nan 0.000 0.549 110 A N 7.194 129.921 122.820 -0.154 0.000 2.450 110 A HA 0.519 4.880 4.320 0.068 0.000 0.255 110 A C -1.463 176.017 177.584 -0.175 0.000 1.096 110 A CA -0.585 51.354 52.037 -0.164 0.000 0.778 110 A CB -0.170 18.708 19.000 -0.203 0.000 1.031 110 A HN 0.784 nan 8.150 nan 0.000 0.494 111 P HA 0.355 nan 4.420 nan 0.000 0.274 111 P C -0.104 177.134 177.300 -0.104 0.000 1.246 111 P CA -0.180 62.862 63.100 -0.097 0.000 0.795 111 P CB 0.770 32.431 31.700 -0.065 0.000 1.006 112 A N 0.386 123.163 122.820 -0.072 0.000 2.511 112 A HA 0.434 4.795 4.320 0.068 0.000 0.242 112 A C 1.379 178.931 177.584 -0.054 0.000 1.069 112 A CA 0.770 52.772 52.037 -0.059 0.000 0.763 112 A CB -1.309 17.679 19.000 -0.020 0.000 1.001 112 A HN 0.922 nan 8.150 nan 0.000 0.498 113 G N 1.543 110.307 108.800 -0.060 0.000 2.195 113 G HA2 -0.189 3.812 3.960 0.068 0.000 0.224 113 G HA3 -0.189 3.812 3.960 0.068 0.000 0.224 113 G C 0.433 175.300 174.900 -0.054 0.000 0.990 113 G CA 0.277 45.348 45.100 -0.049 0.000 0.639 113 G HN 1.182 nan 8.290 nan 0.000 0.514 114 T N 2.059 116.568 114.554 -0.075 0.000 2.870 114 T HA 0.487 4.878 4.350 0.068 0.000 0.300 114 T C 0.412 175.070 174.700 -0.070 0.000 0.989 114 T CA 0.457 62.512 62.100 -0.075 0.000 1.139 114 T CB 1.245 70.050 68.868 -0.105 0.000 0.920 114 T HN 0.367 nan 8.240 nan 0.000 0.537 115 M N 4.357 123.931 119.600 -0.043 0.000 2.146 115 M HA 0.403 4.924 4.480 0.068 0.000 0.357 115 M C -0.872 175.413 176.300 -0.027 0.000 1.261 115 M CA -0.380 54.905 55.300 -0.025 0.000 1.106 115 M CB -0.523 32.081 32.600 0.006 0.000 1.612 115 M HN 0.740 nan 8.290 nan 0.000 0.470 116 c N 1.323 119.906 118.600 -0.028 0.000 3.119 116 c HA 0.882 5.493 4.570 0.068 0.000 0.359 116 c C -0.269 173.820 174.090 -0.002 0.000 1.486 116 c CA -0.738 55.575 56.329 -0.028 0.000 1.556 116 c CB 2.384 44.858 42.510 -0.060 0.000 2.063 116 c HN 0.803 nan 8.230 nan 0.000 0.454 117 T N 0.747 115.300 114.554 -0.003 0.000 2.848 117 T HA 0.615 5.006 4.350 0.068 0.000 0.285 117 T C -1.151 173.541 174.700 -0.014 0.000 0.995 117 T CA -0.268 61.839 62.100 0.011 0.000 0.970 117 T CB 1.602 70.493 68.868 0.038 0.000 0.976 117 T HN 0.642 nan 8.240 nan 0.000 0.441 118 V N 3.397 123.294 119.914 -0.030 0.000 2.680 118 V HA 0.915 5.076 4.120 0.068 0.000 0.309 118 V C -0.736 175.320 176.094 -0.063 0.000 1.052 118 V CA -0.319 61.962 62.300 -0.031 0.000 0.908 118 V CB 1.967 33.775 31.823 -0.024 0.000 1.001 118 V HN 1.108 nan 8.190 nan 0.000 0.431 119 S N 3.938 119.591 115.700 -0.078 0.000 2.651 119 S HA 1.056 5.567 4.470 0.068 0.000 0.279 119 S C -0.310 174.153 174.600 -0.229 0.000 1.148 119 S CA -0.191 57.892 58.200 -0.195 0.000 0.837 119 S CB 1.843 64.892 63.200 -0.250 0.000 1.138 119 S HN 2.098 nan 8.310 nan 0.000 0.478 120 G N -0.663 107.893 108.800 -0.407 0.000 2.320 120 G HA2 0.361 4.362 3.960 0.068 0.000 0.297 120 G HA3 0.361 4.362 3.960 0.068 0.000 0.297 120 G C -1.521 173.076 174.900 -0.505 0.000 1.344 120 G CA -0.780 44.075 45.100 -0.408 0.000 0.851 120 G HN 0.646 nan 8.290 nan 0.000 0.567 121 W N 1.249 122.464 121.300 -0.141 0.000 2.926 121 W HA 0.425 5.129 4.660 0.074 0.000 0.419 121 W C 1.008 177.457 176.519 -0.118 0.000 0.993 121 W CA -0.193 57.002 57.345 -0.251 0.000 2.025 121 W CB 0.864 29.965 29.460 -0.598 0.000 1.152 121 W HN 0.819 nan 8.180 nan 0.000 0.659 122 G N 1.325 110.212 108.800 0.145 0.000 2.621 122 G HA2 0.043 4.044 3.960 0.068 0.000 0.271 122 G HA3 0.043 4.044 3.960 0.068 0.000 0.271 122 G C 0.014 174.974 174.900 0.100 0.000 1.236 122 G CA -0.470 44.728 45.100 0.163 0.000 0.958 122 G HN -0.049 nan 8.290 nan 0.000 0.512 123 N N -0.732 118.026 118.700 0.097 0.000 2.353 123 N HA 0.120 4.901 4.740 0.068 0.000 0.248 123 N C 1.543 177.082 175.510 0.048 0.000 1.240 123 N CA 0.951 54.042 53.050 0.068 0.000 0.862 123 N CB 0.981 39.507 38.487 0.065 0.000 1.086 123 N HN 0.576 nan 8.380 nan 0.000 0.453 124 T N -1.729 112.846 114.554 0.036 0.000 3.001 124 T HA 0.095 4.486 4.350 0.068 0.000 0.251 124 T C 0.523 175.240 174.700 0.029 0.000 1.040 124 T CA -0.172 61.943 62.100 0.025 0.000 0.985 124 T CB 0.084 68.961 68.868 0.015 0.000 1.011 124 T HN 0.371 nan 8.240 nan 0.000 0.509 125 M N 1.470 121.089 119.600 0.031 0.000 2.393 125 M HA -0.123 4.398 4.480 0.068 0.000 0.201 125 M C 0.074 176.388 176.300 0.024 0.000 0.403 125 M CA 0.510 55.828 55.300 0.029 0.000 0.471 125 M CB -3.036 29.583 32.600 0.033 0.000 1.669 125 M HN 0.593 nan 8.290 nan 0.000 0.864 126 S N -0.757 114.956 115.700 0.022 0.000 2.541 126 S HA 0.659 5.170 4.470 0.068 0.000 0.280 126 S C 0.893 175.504 174.600 0.018 0.000 1.112 126 S CA 0.112 58.323 58.200 0.019 0.000 0.925 126 S CB 1.750 64.962 63.200 0.020 0.000 1.067 126 S HN 0.427 nan 8.310 nan 0.000 0.479 127 S N 1.807 117.517 115.700 0.016 0.000 2.562 127 S HA 0.020 4.531 4.470 0.068 0.000 0.221 127 S C 1.263 175.871 174.600 0.014 0.000 0.975 127 S CA 0.899 59.107 58.200 0.014 0.000 0.918 127 S CB -0.494 62.713 63.200 0.012 0.000 0.772 127 S HN 0.923 nan 8.310 nan 0.000 0.531 128 T N -2.116 112.448 114.554 0.016 0.000 2.975 128 T HA 0.576 4.967 4.350 0.068 0.000 0.257 128 T C 0.486 175.198 174.700 0.020 0.000 1.003 128 T CA 0.208 62.319 62.100 0.017 0.000 0.932 128 T CB 0.102 68.981 68.868 0.018 0.000 1.087 128 T HN 0.431 nan 8.240 nan 0.000 0.512 129 A N 1.930 124.762 122.820 0.020 0.000 2.276 129 A HA 0.538 4.899 4.320 0.068 0.000 0.300 129 A C -0.449 177.144 177.584 0.015 0.000 1.235 129 A CA -0.499 51.549 52.037 0.018 0.000 0.867 129 A CB 0.235 19.245 19.000 0.017 0.000 1.137 129 A HN 0.263 nan 8.150 nan 0.000 0.527 130 D N 2.788 123.196 120.400 0.013 0.000 2.365 130 D HA 0.099 4.780 4.640 0.068 0.000 0.237 130 D C 1.287 177.594 176.300 0.012 0.000 1.190 130 D CA -0.257 53.751 54.000 0.013 0.000 0.867 130 D CB 0.898 41.705 40.800 0.012 0.000 1.050 130 D HN 0.631 nan 8.370 nan 0.000 0.491 131 K N 2.636 123.051 120.400 0.025 0.000 2.442 131 K HA -0.085 4.276 4.320 0.068 0.000 0.198 131 K C 0.706 177.375 176.600 0.116 0.000 1.044 131 K CA 0.565 56.880 56.287 0.047 0.000 0.948 131 K CB 0.152 32.685 32.500 0.055 0.000 0.762 131 K HN 0.115 nan 8.250 nan 0.000 0.472 132 N N 1.238 119.979 118.700 0.069 0.000 2.459 132 N HA -0.026 4.755 4.740 0.068 0.000 0.181 132 N C -0.352 175.223 175.510 0.108 0.000 1.046 132 N CA 0.783 53.862 53.050 0.049 0.000 0.904 132 N CB 0.190 38.665 38.487 -0.020 0.000 0.964 132 N HN 0.322 nan 8.380 nan 0.000 0.444 133 K N 1.025 121.450 120.400 0.041 0.000 2.265 133 K HA 0.199 4.560 4.320 0.068 0.000 0.267 133 K C -0.553 175.909 176.600 -0.228 0.000 0.994 133 K CA -0.940 55.241 56.287 -0.177 0.000 0.860 133 K CB 1.944 34.332 32.500 -0.186 0.000 1.099 133 K HN -0.125 nan 8.250 nan 0.000 0.448 134 L N 3.664 124.649 121.223 -0.397 0.000 2.706 134 L HA -0.153 4.228 4.340 0.068 0.000 0.282 134 L C -0.300 176.308 176.870 -0.437 0.000 1.219 134 L CA 1.248 55.643 54.840 -0.741 0.000 0.935 134 L CB 0.081 41.753 42.059 -0.645 0.000 1.204 134 L HN 0.498 nan 8.230 nan 0.000 0.491 135 Q N 4.430 123.955 119.800 -0.457 0.000 2.235 135 Q HA 0.404 4.785 4.340 0.068 0.000 0.256 135 Q C -0.787 174.975 176.000 -0.396 0.000 0.951 135 Q CA -0.365 55.237 55.803 -0.335 0.000 0.890 135 Q CB 1.864 30.461 28.738 -0.235 0.000 1.279 135 Q HN 0.707 nan 8.270 nan 0.000 0.444 136 c N 2.047 120.315 118.600 -0.552 0.000 2.561 136 c HA 0.807 5.418 4.570 0.068 0.000 0.319 136 c C -0.734 172.945 174.090 -0.685 0.000 1.198 136 c CA -0.584 55.360 56.329 -0.643 0.000 1.665 136 c CB 1.441 43.483 42.510 -0.779 0.000 2.258 136 c HN 0.771 nan 8.230 nan 0.000 0.493 137 L N 3.729 124.779 121.223 -0.287 0.000 2.526 137 L HA 0.510 4.891 4.340 0.068 0.000 0.263 137 L C -1.353 175.568 176.870 0.085 0.000 0.943 137 L CA -0.076 54.744 54.840 -0.033 0.000 0.859 137 L CB 1.591 43.657 42.059 0.011 0.000 1.313 137 L HN 0.627 nan 8.230 nan 0.000 0.406 138 N N 5.896 124.716 118.700 0.200 0.000 2.419 138 N HA 0.615 5.396 4.740 0.068 0.000 0.264 138 N C -0.953 174.678 175.510 0.201 0.000 1.031 138 N CA -0.083 53.071 53.050 0.173 0.000 0.951 138 N CB 1.543 40.143 38.487 0.189 0.000 1.101 138 N HN 0.691 nan 8.380 nan 0.000 0.488 139 I N -0.797 119.823 120.570 0.083 0.000 2.582 139 I HA 0.640 4.851 4.170 0.068 0.000 0.292 139 I C -2.877 173.171 176.117 -0.116 0.000 1.066 139 I CA -2.426 58.856 61.300 -0.030 0.000 1.053 139 I CB 3.125 41.096 38.000 -0.048 0.000 1.241 139 I HN 0.158 nan 8.210 nan 0.000 0.421 140 P HA 0.413 nan 4.420 nan 0.000 0.286 140 P C -0.469 176.749 177.300 -0.137 0.000 1.261 140 P CA -0.357 62.647 63.100 -0.161 0.000 0.821 140 P CB 1.913 33.510 31.700 -0.172 0.000 1.013 141 I N 2.894 123.407 120.570 -0.096 0.000 2.556 141 I HA 0.085 4.296 4.170 0.068 0.000 0.284 141 I C 0.897 176.993 176.117 -0.035 0.000 1.114 141 I CA -0.175 61.091 61.300 -0.056 0.000 1.418 141 I CB 0.116 38.007 38.000 -0.181 0.000 1.394 141 I HN 0.145 nan 8.210 nan 0.000 0.552 142 L N 5.419 126.658 121.223 0.027 0.000 2.399 142 L HA 0.312 4.693 4.340 0.068 0.000 0.265 142 L C 0.711 177.606 176.870 0.041 0.000 1.089 142 L CA -0.570 54.277 54.840 0.011 0.000 0.802 142 L CB 1.435 43.497 42.059 0.006 0.000 1.180 142 L HN 0.680 nan 8.230 nan 0.000 0.454 143 S N 0.052 115.767 115.700 0.026 0.000 2.579 143 S HA -0.039 4.472 4.470 0.068 0.000 0.275 143 S C 0.853 175.504 174.600 0.086 0.000 1.345 143 S CA -0.250 57.985 58.200 0.058 0.000 1.031 143 S CB 0.422 63.647 63.200 0.041 0.000 0.892 143 S HN 0.591 nan 8.310 nan 0.000 0.529 144 Y N 2.754 123.070 120.300 0.027 0.000 2.165 144 Y HA -0.152 4.438 4.550 0.067 0.000 0.286 144 Y C 2.454 178.373 175.900 0.033 0.000 1.155 144 Y CA 2.242 60.367 58.100 0.041 0.000 1.164 144 Y CB -0.849 37.631 38.460 0.034 0.000 0.978 144 Y HN 0.734 nan 8.280 nan 0.000 0.513 145 S N 0.111 115.799 115.700 -0.020 0.000 2.382 145 S HA -0.179 4.332 4.470 0.068 0.000 0.228 145 S C 1.536 176.054 174.600 -0.137 0.000 1.027 145 S CA 1.349 59.489 58.200 -0.099 0.000 0.991 145 S CB -0.351 62.862 63.200 0.021 0.000 0.823 145 S HN 0.552 nan 8.310 nan 0.000 0.469 146 D N 0.440 120.788 120.400 -0.087 0.000 2.144 146 D HA -0.055 4.626 4.640 0.068 0.000 0.200 146 D C 2.050 178.272 176.300 -0.130 0.000 0.978 146 D CA 0.550 54.497 54.000 -0.088 0.000 0.833 146 D CB -0.449 40.319 40.800 -0.053 0.000 0.961 146 D HN 0.336 nan 8.370 nan 0.000 0.470 147 c N 0.935 119.451 118.600 -0.140 0.000 2.462 147 c HA -0.074 4.537 4.570 0.068 0.000 0.278 147 c C 2.431 176.424 174.090 -0.163 0.000 1.253 147 c CA 0.745 57.002 56.329 -0.121 0.000 1.713 147 c CB -1.161 41.296 42.510 -0.088 0.000 2.049 147 c HN 0.357 nan 8.230 nan 0.000 0.477 148 N N 0.405 118.898 118.700 -0.344 0.000 2.244 148 N HA -0.112 4.669 4.740 0.068 0.000 0.183 148 N C 1.423 176.834 175.510 -0.165 0.000 1.016 148 N CA 1.225 54.103 53.050 -0.286 0.000 0.866 148 N CB -0.552 37.638 38.487 -0.495 0.000 0.980 148 N HN 0.679 nan 8.380 nan 0.000 0.430 149 N N -0.317 118.280 118.700 -0.172 0.000 2.166 149 N HA -0.058 4.723 4.740 0.068 0.000 0.186 149 N C 1.582 176.987 175.510 -0.176 0.000 1.019 149 N CA 1.065 54.036 53.050 -0.132 0.000 0.856 149 N CB 0.052 38.473 38.487 -0.111 0.000 0.993 149 N HN 0.139 nan 8.380 nan 0.000 0.426 150 S N -0.241 115.297 115.700 -0.269 0.000 2.387 150 S HA -0.040 4.471 4.470 0.068 0.000 0.226 150 S C -0.059 174.126 174.600 -0.693 0.000 1.026 150 S CA 0.986 58.874 58.200 -0.520 0.000 0.972 150 S CB 0.016 62.792 63.200 -0.705 0.000 0.814 150 S HN 0.333 nan 8.310 nan 0.000 0.477 151 Y N 0.654 120.884 120.300 -0.117 0.000 2.511 151 Y HA 0.396 4.986 4.550 0.066 0.000 0.356 151 Y C -2.943 172.932 175.900 -0.041 0.000 1.002 151 Y CA -3.332 54.718 58.100 -0.082 0.000 1.127 151 Y CB -0.199 38.238 38.460 -0.039 0.000 1.137 151 Y HN 0.006 nan 8.280 nan 0.000 0.652 152 P HA -0.023 nan 4.420 nan 0.000 0.253 152 P C 1.077 178.417 177.300 0.068 0.000 1.159 152 P CA 2.017 65.140 63.100 0.037 0.000 0.779 152 P CB 0.273 31.988 31.700 0.024 0.000 0.745 153 G N 3.321 112.160 108.800 0.064 0.000 2.184 153 G HA2 -0.348 3.653 3.960 0.068 0.000 0.264 153 G HA3 -0.348 3.653 3.960 0.068 0.000 0.264 153 G C 0.718 175.669 174.900 0.085 0.000 0.975 153 G CA 0.405 45.553 45.100 0.080 0.000 0.642 153 G HN 0.498 nan 8.290 nan 0.000 0.536 154 M N 0.073 119.735 119.600 0.104 0.000 2.371 154 M HA 0.351 4.872 4.480 0.068 0.000 0.246 154 M C 0.219 176.607 176.300 0.147 0.000 1.103 154 M CA 0.304 55.653 55.300 0.083 0.000 1.010 154 M CB 0.470 33.122 32.600 0.086 0.000 1.457 154 M HN 0.046 nan 8.290 nan 0.000 0.486 155 I N 1.789 122.462 120.570 0.173 0.000 2.315 155 I HA 0.196 4.407 4.170 0.068 0.000 0.291 155 I C 0.875 177.139 176.117 0.246 0.000 1.006 155 I CA -0.089 61.341 61.300 0.216 0.000 1.265 155 I CB 0.457 38.547 38.000 0.150 0.000 1.387 155 I HN 0.163 nan 8.210 nan 0.000 0.475 156 T N 2.405 117.076 114.554 0.196 0.000 2.910 156 T HA 0.237 4.628 4.350 0.068 0.000 0.279 156 T C 1.327 176.112 174.700 0.142 0.000 0.989 156 T CA -0.715 61.470 62.100 0.143 0.000 0.968 156 T CB 1.105 70.021 68.868 0.079 0.000 1.135 156 T HN 0.594 nan 8.240 nan 0.000 0.562 157 N N 0.540 119.279 118.700 0.065 0.000 2.364 157 N HA -0.082 4.699 4.740 0.068 0.000 0.183 157 N C 1.527 177.057 175.510 0.033 0.000 1.022 157 N CA 1.164 54.225 53.050 0.019 0.000 0.883 157 N CB -0.643 37.819 38.487 -0.042 0.000 0.965 157 N HN 0.756 nan 8.380 nan 0.000 0.438 158 A N -0.107 122.752 122.820 0.065 0.000 2.337 158 A HA 0.365 4.726 4.320 0.068 0.000 0.227 158 A C 0.715 178.434 177.584 0.225 0.000 1.259 158 A CA -0.280 51.833 52.037 0.126 0.000 0.870 158 A CB -0.187 18.946 19.000 0.222 0.000 0.927 158 A HN 0.278 nan 8.150 nan 0.000 0.497 159 M N -0.709 119.016 119.600 0.209 0.000 2.644 159 M HA 0.706 5.227 4.480 0.068 0.000 0.304 159 M C -1.029 175.441 176.300 0.282 0.000 1.215 159 M CA -0.862 54.555 55.300 0.195 0.000 0.871 159 M CB 2.471 35.177 32.600 0.178 0.000 1.740 159 M HN 0.354 nan 8.290 nan 0.000 0.464 160 F N -0.877 119.142 119.950 0.114 0.000 2.650 160 F HA 0.703 5.265 4.527 0.059 0.000 0.310 160 F C -1.747 174.108 175.800 0.090 0.000 1.112 160 F CA -1.353 56.708 58.000 0.101 0.000 0.986 160 F CB 0.451 39.508 39.000 0.094 0.000 1.285 160 F HN 0.525 nan 8.300 nan 0.000 0.440 161 c N 2.892 121.647 118.600 0.258 0.000 2.398 161 c HA 0.980 5.591 4.570 0.068 0.000 0.364 161 c C 0.298 174.575 174.090 0.310 0.000 1.219 161 c CA 0.279 56.693 56.329 0.142 0.000 2.312 161 c CB 0.482 43.023 42.510 0.052 0.000 2.428 161 c HN 1.154 nan 8.230 nan 0.000 0.564 162 A N 1.808 124.784 122.820 0.259 0.000 2.547 162 A HA 0.926 5.287 4.320 0.068 0.000 0.297 162 A C -0.191 177.431 177.584 0.064 0.000 1.056 162 A CA 0.404 52.534 52.037 0.154 0.000 0.688 162 A CB 1.125 20.201 19.000 0.127 0.000 1.282 162 A HN 2.104 nan 8.150 nan 0.000 0.400 163 G N -0.112 108.594 108.800 -0.156 0.000 2.240 163 G HA2 0.373 4.374 3.960 0.068 0.000 0.199 163 G HA3 0.373 4.374 3.960 0.068 0.000 0.199 163 G C -1.752 172.777 174.900 -0.619 0.000 1.342 163 G CA -0.294 44.650 45.100 -0.261 0.000 1.145 163 G HN 1.309 nan 8.290 nan 0.000 0.477 164 Y N 0.527 120.853 120.300 0.043 0.000 2.346 164 Y HA 0.561 5.115 4.550 0.007 0.000 0.332 164 Y C 1.378 177.284 175.900 0.010 0.000 0.985 164 Y CA -0.829 57.285 58.100 0.025 0.000 1.112 164 Y CB 1.857 40.332 38.460 0.025 0.000 1.170 164 Y HN 0.421 nan 8.280 nan 0.000 0.447 165 L N 1.819 123.102 121.223 0.100 0.000 2.265 165 L HA -0.175 4.206 4.340 0.068 0.000 0.215 165 L C 1.899 178.802 176.870 0.056 0.000 1.117 165 L CA 1.539 56.404 54.840 0.042 0.000 0.782 165 L CB -0.123 41.939 42.059 0.005 0.000 0.914 165 L HN 0.757 nan 8.230 nan 0.000 0.441 166 E N 0.365 120.623 120.200 0.096 0.000 2.427 166 E HA 0.157 4.548 4.350 0.068 0.000 0.196 166 E C 1.071 177.706 176.600 0.058 0.000 1.028 166 E CA 0.480 56.917 56.400 0.063 0.000 0.864 166 E CB -0.030 29.703 29.700 0.056 0.000 0.813 166 E HN 0.333 nan 8.360 nan 0.000 0.514 167 G N -0.056 108.799 108.800 0.092 0.000 2.796 167 G HA2 -0.037 3.964 3.960 0.068 0.000 0.571 167 G HA3 -0.037 3.964 3.960 0.068 0.000 0.571 167 G C 0.691 175.625 174.900 0.057 0.000 1.370 167 G CA -0.096 45.051 45.100 0.078 0.000 0.856 167 G HN 0.925 nan 8.290 nan 0.000 0.538 168 G N -1.392 107.438 108.800 0.050 0.000 2.284 168 G HA2 -0.155 3.846 3.960 0.068 0.000 0.230 168 G HA3 -0.155 3.846 3.960 0.068 0.000 0.230 168 G C 0.271 175.191 174.900 0.034 0.000 1.021 168 G CA 1.385 46.499 45.100 0.023 0.000 0.619 168 G HN 1.397 nan 8.290 nan 0.000 0.510 169 K N 0.673 121.123 120.400 0.082 0.000 2.545 169 K HA 0.617 4.978 4.320 0.068 0.000 0.252 169 K C -1.429 175.296 176.600 0.207 0.000 0.948 169 K CA -0.625 55.742 56.287 0.134 0.000 0.827 169 K CB 2.286 34.859 32.500 0.122 0.000 1.128 169 K HN 0.219 nan 8.250 nan 0.000 0.429 170 D N 0.452 120.942 120.400 0.150 0.000 2.764 170 D HA 0.115 4.796 4.640 0.068 0.000 0.293 170 D C -1.016 175.354 176.300 0.117 0.000 1.287 170 D CA -0.334 53.754 54.000 0.147 0.000 0.768 170 D CB 1.246 42.118 40.800 0.120 0.000 1.288 170 D HN 0.373 nan 8.370 nan 0.000 0.426 171 S N -0.337 115.441 115.700 0.130 0.000 2.707 171 S HA 0.800 5.311 4.470 0.068 0.000 0.276 171 S C -0.021 174.621 174.600 0.070 0.000 1.179 171 S CA -0.466 57.798 58.200 0.107 0.000 0.992 171 S CB 1.439 64.738 63.200 0.166 0.000 1.030 171 S HN 0.781 nan 8.310 nan 0.000 0.554 172 c N -0.536 118.108 118.600 0.073 0.000 0.000 172 c HA 0.551 5.162 4.570 0.068 0.000 0.000 172 c C -1.279 172.871 174.090 0.100 0.000 0.000 172 c CA -0.493 55.881 56.329 0.075 0.000 0.000 172 c CB 0.894 43.449 42.510 0.075 0.000 0.000 172 c HN 1.035 nan 8.230 nan 0.000 0.000 173 Q N 0.615 120.481 119.800 0.109 0.000 2.349 173 Q HA 0.431 4.812 4.340 0.068 0.000 0.287 173 Q C 1.016 177.116 176.000 0.168 0.000 1.044 173 Q CA 2.123 58.010 55.803 0.141 0.000 0.918 173 Q CB 0.386 29.200 28.738 0.127 0.000 1.242 173 Q HN 1.470 nan 8.270 nan 0.000 0.405 174 G N 1.950 110.874 108.800 0.207 0.000 2.313 174 G HA2 -0.233 3.768 3.960 0.068 0.000 0.215 174 G HA3 -0.233 3.768 3.960 0.068 0.000 0.215 174 G C 0.529 175.626 174.900 0.329 0.000 1.023 174 G CA 0.173 45.446 45.100 0.288 0.000 0.626 174 G HN 0.640 nan 8.290 nan 0.000 0.503 175 D N 1.206 121.734 120.400 0.213 0.000 2.346 175 D HA 0.201 4.882 4.640 0.068 0.000 0.206 175 D C 1.302 177.692 176.300 0.150 0.000 1.001 175 D CA 0.745 54.846 54.000 0.169 0.000 0.871 175 D CB 0.099 40.966 40.800 0.113 0.000 0.943 175 D HN 0.364 nan 8.370 nan 0.000 0.518 176 S N -0.229 115.566 115.700 0.159 0.000 2.599 176 S HA 0.230 4.741 4.470 0.068 0.000 0.303 176 S C 1.580 176.207 174.600 0.045 0.000 1.267 176 S CA 0.918 59.212 58.200 0.156 0.000 1.055 176 S CB 0.721 64.097 63.200 0.293 0.000 0.790 176 S HN 0.500 nan 8.310 nan 0.000 0.500 177 G N 2.245 111.065 108.800 0.033 0.000 2.253 177 G HA2 -0.198 3.803 3.960 0.068 0.000 0.251 177 G HA3 -0.198 3.803 3.960 0.068 0.000 0.251 177 G C 0.469 175.405 174.900 0.059 0.000 0.998 177 G CA 0.028 45.124 45.100 -0.007 0.000 0.621 177 G HN 1.156 nan 8.290 nan 0.000 0.524 178 G N 0.983 109.838 108.800 0.092 0.000 2.684 178 G HA2 0.543 4.544 3.960 0.068 0.000 0.255 178 G HA3 0.543 4.544 3.960 0.068 0.000 0.255 178 G C -1.789 173.188 174.900 0.129 0.000 1.219 178 G CA -0.035 45.127 45.100 0.103 0.000 0.901 178 G HN 0.412 nan 8.290 nan 0.000 0.548 179 P HA 0.348 nan 4.420 nan 0.000 0.284 179 P C -0.925 176.432 177.300 0.095 0.000 1.258 179 P CA -0.439 62.750 63.100 0.148 0.000 0.824 179 P CB 2.014 33.867 31.700 0.255 0.000 1.038 180 V N 3.457 123.411 119.914 0.066 0.000 2.357 180 V HA 0.171 4.332 4.120 0.068 0.000 0.281 180 V C 0.138 176.241 176.094 0.015 0.000 1.015 180 V CA -0.631 61.661 62.300 -0.014 0.000 0.827 180 V CB 1.763 33.533 31.823 -0.089 0.000 1.018 180 V HN 0.272 nan 8.190 nan 0.000 0.432 181 V N 3.964 123.877 119.914 -0.001 0.000 2.427 181 V HA 0.480 4.641 4.120 0.068 0.000 0.286 181 V C -0.113 175.962 176.094 -0.031 0.000 1.034 181 V CA -0.344 61.939 62.300 -0.029 0.000 0.893 181 V CB 1.607 33.398 31.823 -0.055 0.000 0.982 181 V HN 0.933 nan 8.190 nan 0.000 0.452 182 c N 3.557 122.131 118.600 -0.043 0.000 2.364 182 c HA 0.440 5.051 4.570 0.068 0.000 0.324 182 c C 0.688 174.752 174.090 -0.043 0.000 1.234 182 c CA -1.233 55.067 56.329 -0.049 0.000 1.417 182 c CB 0.096 42.559 42.510 -0.078 0.000 2.101 182 c HN 1.075 nan 8.230 nan 0.000 0.466 183 N N 1.677 120.358 118.700 -0.031 0.000 2.714 183 N HA -0.161 4.620 4.740 0.068 0.000 0.252 183 N C 0.956 176.450 175.510 -0.028 0.000 1.014 183 N CA 0.964 53.998 53.050 -0.026 0.000 0.735 183 N CB -0.880 37.589 38.487 -0.030 0.000 0.924 183 N HN 1.569 nan 8.380 nan 0.000 0.540 184 G N -0.941 107.841 108.800 -0.031 0.000 2.153 184 G HA2 -0.328 3.673 3.960 0.068 0.000 0.252 184 G HA3 -0.328 3.673 3.960 0.068 0.000 0.252 184 G C -0.288 174.579 174.900 -0.056 0.000 0.994 184 G CA 0.821 45.897 45.100 -0.040 0.000 0.698 184 G HN 0.612 nan 8.290 nan 0.000 0.521 185 E N -1.289 118.877 120.200 -0.057 0.000 2.317 185 E HA 0.520 4.911 4.350 0.068 0.000 0.270 185 E C -0.743 175.827 176.600 -0.050 0.000 0.885 185 E CA -1.258 55.112 56.400 -0.051 0.000 0.760 185 E CB 2.029 31.710 29.700 -0.031 0.000 1.227 185 E HN 0.137 nan 8.360 nan 0.000 0.434 186 L N 3.214 124.417 121.223 -0.033 0.000 2.401 186 L HA 0.048 4.429 4.340 0.068 0.000 0.283 186 L C 0.797 177.703 176.870 0.059 0.000 1.151 186 L CA 0.608 55.452 54.840 0.005 0.000 0.942 186 L CB 0.048 42.122 42.059 0.025 0.000 1.283 186 L HN 0.507 nan 8.230 nan 0.000 0.442 187 Q N 3.100 122.936 119.800 0.060 0.000 2.302 187 Q HA 0.312 4.693 4.340 0.068 0.000 0.202 187 Q C 0.637 176.816 176.000 0.298 0.000 0.936 187 Q CA 0.744 56.601 55.803 0.089 0.000 0.886 187 Q CB 0.769 29.476 28.738 -0.052 0.000 0.986 187 Q HN 0.774 nan 8.270 nan 0.000 0.487 188 G N -0.560 108.425 108.800 0.309 0.000 2.694 188 G HA2 0.533 4.534 3.960 0.068 0.000 0.290 188 G HA3 0.533 4.534 3.960 0.068 0.000 0.290 188 G C -1.553 173.478 174.900 0.219 0.000 1.386 188 G CA -0.380 44.941 45.100 0.369 0.000 0.872 188 G HN -0.070 nan 8.290 nan 0.000 0.475 189 V N 0.533 120.578 119.914 0.219 0.000 2.531 189 V HA 0.336 4.497 4.120 0.068 0.000 0.301 189 V C 0.238 176.486 176.094 0.257 0.000 1.034 189 V CA -0.752 61.665 62.300 0.196 0.000 0.865 189 V CB 1.686 33.590 31.823 0.135 0.000 0.995 189 V HN 0.656 nan 8.190 nan 0.000 0.424 190 V N 3.890 123.974 119.914 0.283 0.000 2.539 190 V HA 0.054 4.215 4.120 0.068 0.000 0.300 190 V C 1.133 177.272 176.094 0.075 0.000 1.019 190 V CA 1.378 63.792 62.300 0.190 0.000 1.160 190 V CB 0.680 32.613 31.823 0.183 0.000 0.901 190 V HN 1.088 nan 8.190 nan 0.000 0.481 191 S N 4.947 120.578 115.700 -0.115 0.000 3.142 191 S HA 0.351 4.862 4.470 0.068 0.000 0.223 191 S C 0.041 174.713 174.600 0.120 0.000 0.939 191 S CA 0.106 58.370 58.200 0.107 0.000 0.826 191 S CB 0.510 63.785 63.200 0.124 0.000 0.823 191 S HN 0.890 nan 8.310 nan 0.000 0.612 192 W N -0.101 121.011 121.300 -0.313 0.000 2.874 192 W HA 0.638 5.347 4.660 0.081 0.000 0.403 192 W C -0.458 175.878 176.519 -0.305 0.000 1.144 192 W CA -0.421 56.753 57.345 -0.285 0.000 1.175 192 W CB 0.288 29.580 29.460 -0.279 0.000 1.483 192 W HN 0.671 nan 8.180 nan 0.000 0.591 193 G N -0.530 108.332 108.800 0.103 0.000 2.340 193 G HA2 0.353 4.354 3.960 0.068 0.000 0.300 193 G HA3 0.353 4.354 3.960 0.068 0.000 0.300 193 G C -2.780 172.387 174.900 0.446 0.000 1.488 193 G CA -1.180 43.892 45.100 -0.047 0.000 0.878 193 G HN 0.607 nan 8.290 nan 0.000 0.618 194 Y N 1.308 121.750 120.300 0.238 0.000 2.385 194 Y HA 0.441 5.034 4.550 0.071 0.000 0.341 194 Y C 1.217 177.201 175.900 0.141 0.000 0.965 194 Y CA 0.195 58.430 58.100 0.225 0.000 1.180 194 Y CB 1.426 40.080 38.460 0.322 0.000 1.139 194 Y HN 1.527 nan 8.280 nan 0.000 0.502 195 G N 1.800 110.730 108.800 0.216 0.000 2.645 195 G HA2 -0.247 3.754 3.960 0.068 0.000 0.239 195 G HA3 -0.247 3.754 3.960 0.068 0.000 0.239 195 G C -1.312 173.662 174.900 0.123 0.000 1.331 195 G CA -0.662 44.518 45.100 0.133 0.000 0.890 195 G HN 0.733 nan 8.290 nan 0.000 0.572 196 c N -0.295 118.361 118.600 0.093 0.000 2.446 196 c HA 0.822 5.433 4.570 0.068 0.000 0.329 196 c C 1.104 175.239 174.090 0.075 0.000 1.166 196 c CA 0.937 57.314 56.329 0.080 0.000 1.341 196 c CB 0.407 42.958 42.510 0.070 0.000 1.970 196 c HN 2.697 nan 8.230 nan 0.000 0.452 197 A N 2.312 125.180 122.820 0.079 0.000 2.847 197 A HA -0.158 4.203 4.320 0.068 0.000 0.263 197 A C 0.211 177.837 177.584 0.070 0.000 1.391 197 A CA 1.155 53.240 52.037 0.080 0.000 0.866 197 A CB -1.365 17.677 19.000 0.070 0.000 1.057 197 A HN 0.829 nan 8.150 nan 0.000 0.673 198 E N -0.240 120.003 120.200 0.072 0.000 2.313 198 E HA 0.388 4.779 4.350 0.068 0.000 0.276 198 E C -2.453 174.174 176.600 0.046 0.000 1.031 198 E CA -2.056 54.381 56.400 0.061 0.000 0.857 198 E CB 0.250 29.996 29.700 0.076 0.000 1.040 198 E HN 0.327 nan 8.360 nan 0.000 0.408 199 P HA -0.006 nan 4.420 nan 0.000 0.265 199 P C 0.720 178.015 177.300 -0.007 0.000 1.193 199 P CA 0.907 64.018 63.100 0.019 0.000 0.765 199 P CB 0.457 32.166 31.700 0.016 0.000 0.823 200 G N 2.562 111.342 108.800 -0.033 0.000 2.184 200 G HA2 -0.275 3.726 3.960 0.068 0.000 0.264 200 G HA3 -0.275 3.726 3.960 0.068 0.000 0.264 200 G C 0.122 174.909 174.900 -0.188 0.000 0.975 200 G CA -0.042 45.000 45.100 -0.097 0.000 0.642 200 G HN 0.603 nan 8.290 nan 0.000 0.536 201 N N 1.548 120.182 118.700 -0.110 0.000 2.791 201 N HA 0.425 5.206 4.740 0.068 0.000 0.265 201 N C -2.434 173.091 175.510 0.025 0.000 1.580 201 N CA -0.964 52.020 53.050 -0.110 0.000 0.809 201 N CB 2.121 40.653 38.487 0.074 0.000 1.178 201 N HN 0.278 nan 8.380 nan 0.000 0.499 202 P HA 0.143 nan 4.420 nan 0.000 0.273 202 P C 0.451 177.749 177.300 -0.003 0.000 1.250 202 P CA -0.180 62.936 63.100 0.026 0.000 0.793 202 P CB 0.734 32.434 31.700 0.000 0.000 1.011 203 G N -0.246 108.530 108.800 -0.040 0.000 2.483 203 G HA2 0.424 4.425 3.960 0.068 0.000 0.248 203 G HA3 0.424 4.425 3.960 0.068 0.000 0.248 203 G C -0.577 173.984 174.900 -0.565 0.000 1.248 203 G CA -0.387 44.531 45.100 -0.304 0.000 0.838 203 G HN 0.346 nan 8.290 nan 0.000 0.566 204 V N 1.745 121.003 119.914 -1.093 0.000 2.513 204 V HA 0.514 4.675 4.120 0.068 0.000 0.299 204 V C -0.970 174.383 176.094 -1.236 0.000 1.035 204 V CA -0.656 60.944 62.300 -1.166 0.000 0.889 204 V CB 1.098 31.712 31.823 -2.014 0.000 0.988 204 V HN 0.647 nan 8.190 nan 0.000 0.440 205 Y N 1.326 121.195 120.300 -0.718 0.000 2.499 205 Y HA 0.727 5.317 4.550 0.066 0.000 0.347 205 Y C 0.443 176.057 175.900 -0.476 0.000 0.987 205 Y CA -0.919 56.787 58.100 -0.657 0.000 1.044 205 Y CB 1.841 39.696 38.460 -1.009 0.000 1.245 205 Y HN 0.731 nan 8.280 nan 0.000 0.461 206 A N 2.483 125.296 122.820 -0.011 0.000 2.450 206 A HA 0.237 4.598 4.320 0.068 0.000 0.255 206 A C 0.085 177.832 177.584 0.272 0.000 1.096 206 A CA -0.570 51.554 52.037 0.146 0.000 0.778 206 A CB 0.034 19.117 19.000 0.138 0.000 1.031 206 A HN 0.708 nan 8.150 nan 0.000 0.494 207 K N 3.819 124.466 120.400 0.411 0.000 2.171 207 K HA 0.297 4.658 4.320 0.068 0.000 0.274 207 K C 0.575 177.440 176.600 0.441 0.000 1.110 207 K CA -0.389 56.208 56.287 0.515 0.000 0.952 207 K CB 0.155 32.906 32.500 0.418 0.000 1.309 207 K HN 0.475 nan 8.250 nan 0.000 0.414 208 V N 3.460 123.625 119.914 0.418 0.000 2.380 208 V HA -0.354 3.807 4.120 0.068 0.000 0.251 208 V C 2.326 178.586 176.094 0.278 0.000 1.063 208 V CA 1.953 64.487 62.300 0.390 0.000 1.055 208 V CB -1.099 30.884 31.823 0.266 0.000 0.657 208 V HN 1.019 nan 8.190 nan 0.000 0.455 209 c N 0.555 119.249 118.600 0.157 0.000 2.443 209 c HA -0.010 4.601 4.570 0.068 0.000 0.290 209 c C 2.133 176.225 174.090 0.002 0.000 1.476 209 c CA 0.567 56.934 56.329 0.065 0.000 1.772 209 c CB -1.931 40.587 42.510 0.013 0.000 1.714 209 c HN 0.739 nan 8.230 nan 0.000 0.562 210 I N -4.885 115.634 120.570 -0.086 0.000 4.018 210 I HA 0.453 4.664 4.170 0.068 0.000 0.337 210 I C 0.775 176.638 176.117 -0.423 0.000 1.327 210 I CA -0.011 61.114 61.300 -0.290 0.000 1.100 210 I CB -0.367 37.368 38.000 -0.442 0.000 1.025 210 I HN 0.060 nan 8.210 nan 0.000 0.396 211 F N 0.876 120.897 119.950 0.119 0.000 2.683 211 F HA 0.358 4.925 4.527 0.066 0.000 0.306 211 F C 1.745 177.680 175.800 0.225 0.000 1.102 211 F CA -0.428 57.694 58.000 0.205 0.000 1.244 211 F CB -0.499 38.644 39.000 0.238 0.000 1.029 211 F HN 0.011 nan 8.300 nan 0.000 0.545 212 N N 1.033 119.882 118.700 0.249 0.000 2.094 212 N HA -0.199 4.582 4.740 0.068 0.000 0.191 212 N C 1.115 176.709 175.510 0.140 0.000 1.023 212 N CA 2.006 55.154 53.050 0.163 0.000 0.857 212 N CB -0.132 38.408 38.487 0.088 0.000 1.013 212 N HN 0.280 nan 8.380 nan 0.000 0.426 213 D N -0.184 120.307 120.400 0.153 0.000 2.117 213 D HA -0.140 4.541 4.640 0.068 0.000 0.197 213 D C 1.640 178.033 176.300 0.155 0.000 0.987 213 D CA 0.600 54.673 54.000 0.123 0.000 0.829 213 D CB -0.446 40.425 40.800 0.119 0.000 0.961 213 D HN 0.385 nan 8.370 nan 0.000 0.460 214 W N 1.187 122.549 121.300 0.103 0.000 2.381 214 W HA -0.038 4.662 4.660 0.068 0.000 0.301 214 W C 1.821 178.343 176.519 0.005 0.000 1.205 214 W CA 1.011 58.404 57.345 0.080 0.000 1.285 214 W CB -0.337 29.245 29.460 0.205 0.000 1.133 214 W HN -0.077 nan 8.180 nan 0.000 0.521 215 L N 0.164 121.409 121.223 0.036 0.000 1.994 215 L HA -0.241 4.140 4.340 0.068 0.000 0.208 215 L C 2.846 179.487 176.870 -0.381 0.000 1.071 215 L CA 2.239 56.927 54.840 -0.253 0.000 0.745 215 L CB -1.650 40.425 42.059 0.026 0.000 0.892 215 L HN 0.103 nan 8.230 nan 0.000 0.431 216 T N -3.023 111.410 114.554 -0.202 0.000 2.788 216 T HA -0.165 4.226 4.350 0.068 0.000 0.268 216 T C 2.033 176.583 174.700 -0.249 0.000 1.044 216 T CA 1.344 63.322 62.100 -0.203 0.000 1.139 216 T CB -0.607 68.204 68.868 -0.095 0.000 0.867 216 T HN 0.451 nan 8.240 nan 0.000 0.454 217 S N 1.176 116.735 115.700 -0.234 0.000 2.383 217 S HA -0.109 4.402 4.470 0.068 0.000 0.227 217 S C 2.183 176.584 174.600 -0.330 0.000 1.026 217 S CA 1.352 59.422 58.200 -0.217 0.000 0.981 217 S CB -1.395 61.721 63.200 -0.140 0.000 0.818 217 S HN 0.549 nan 8.310 nan 0.000 0.472 218 T N 2.490 116.708 114.554 -0.560 0.000 2.777 218 T HA 0.129 4.520 4.350 0.068 0.000 0.266 218 T C 1.775 176.052 174.700 -0.705 0.000 1.040 218 T CA 1.521 63.213 62.100 -0.680 0.000 1.141 218 T CB -0.378 67.817 68.868 -1.121 0.000 0.868 218 T HN 0.398 nan 8.240 nan 0.000 0.444 219 M N 0.718 119.801 119.600 -0.862 0.000 2.492 219 M HA 0.225 4.746 4.480 0.068 0.000 0.262 219 M C 1.488 177.590 176.300 -0.330 0.000 1.090 219 M CA -0.107 54.608 55.300 -0.975 0.000 1.110 219 M CB -0.346 31.588 32.600 -1.109 0.000 1.407 219 M HN 0.162 nan 8.290 nan 0.000 0.470 220 A N 0.000 122.670 122.820 -0.250 0.000 2.254 220 A HA 0.000 4.361 4.320 0.068 0.000 0.244 220 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 220 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 220 A HN 0.000 nan 8.150 nan 0.000 0.486