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 2wdn_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.298 177.300 -0.004 0.000 1.155 12 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 12 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 13 K N 0.451 120.849 120.400 -0.004 0.000 1.566 13 K HA -0.091 4.229 4.320 0.000 0.000 0.768 13 K C 0.939 177.537 176.600 -0.003 0.000 2.034 13 K CA 1.376 57.661 56.287 -0.004 0.000 1.183 13 K CB -1.437 31.060 32.500 -0.005 0.000 2.199 13 K HN 0.661 nan 8.250 nan 0.000 0.382 14 G N 1.202 110.001 108.800 -0.003 0.000 3.250 14 G HA2 0.237 4.197 3.960 0.000 0.000 0.216 14 G HA3 0.237 4.197 3.960 0.000 0.000 0.216 14 G C 0.483 175.383 174.900 0.000 0.000 1.091 14 G CA 0.664 45.763 45.100 -0.001 0.000 1.654 14 G HN 0.578 nan 8.290 nan 0.000 0.551 15 V N -3.483 116.431 119.914 -0.000 0.000 2.769 15 V HA 0.834 4.954 4.120 0.000 0.000 0.312 15 V C -0.289 175.804 176.094 -0.000 0.000 1.061 15 V CA -1.143 61.158 62.300 0.001 0.000 0.931 15 V CB 2.232 34.055 31.823 0.000 0.000 1.010 15 V HN -0.009 nan 8.190 nan 0.000 0.433 16 S N 2.406 118.106 115.700 0.000 0.000 2.530 16 S HA 0.592 5.062 4.470 0.000 0.000 0.322 16 S C -0.443 174.156 174.600 -0.002 0.000 1.085 16 S CA -0.460 57.739 58.200 -0.001 0.000 1.096 16 S CB 1.423 64.623 63.200 -0.000 0.000 0.988 16 S HN 0.745 nan 8.310 nan 0.000 0.466 17 V N 5.660 125.571 119.914 -0.004 0.000 2.240 17 V HA 0.202 4.322 4.120 0.000 0.000 0.265 17 V C 0.503 176.592 176.094 -0.007 0.000 1.073 17 V CA -0.516 61.781 62.300 -0.006 0.000 0.857 17 V CB 0.094 31.912 31.823 -0.008 0.000 1.114 17 V HN 0.835 nan 8.190 nan 0.000 0.469 18 E N 4.107 124.303 120.200 -0.006 0.000 2.312 18 E HA 0.588 4.938 4.350 0.000 0.000 0.259 18 E C -1.029 175.566 176.600 -0.008 0.000 1.122 18 E CA -0.634 55.762 56.400 -0.006 0.000 0.922 18 E CB 2.262 31.960 29.700 -0.004 0.000 1.109 18 E HN 0.218 nan 8.360 nan 0.000 0.442 19 V N 0.457 120.366 119.914 -0.008 0.000 2.532 19 V HA 0.450 4.570 4.120 0.000 0.000 0.294 19 V C -0.033 176.056 176.094 -0.008 0.000 1.036 19 V CA -0.632 61.662 62.300 -0.010 0.000 0.876 19 V CB 1.037 32.852 31.823 -0.012 0.000 1.012 19 V HN 0.918 nan 8.190 nan 0.000 0.432 20 A N 6.485 129.300 122.820 -0.008 0.000 2.257 20 A HA 0.798 5.118 4.320 0.000 0.000 0.290 20 A C -1.500 176.080 177.584 -0.007 0.000 1.201 20 A CA -1.141 50.892 52.037 -0.006 0.000 0.863 20 A CB 0.086 19.083 19.000 -0.005 0.000 1.256 20 A HN 0.620 nan 8.150 nan 0.000 0.506 21 P HA -0.048 nan 4.420 nan 0.000 0.211 21 P C 1.078 178.373 177.300 -0.007 0.000 1.179 21 P CA 2.087 65.183 63.100 -0.006 0.000 0.910 21 P CB 0.076 31.774 31.700 -0.004 0.000 0.785 22 G N -2.030 106.766 108.800 -0.006 0.000 3.575 22 G HA2 0.113 4.073 3.960 0.000 0.000 0.273 22 G HA3 0.113 4.073 3.960 0.000 0.000 0.273 22 G C 0.417 175.313 174.900 -0.007 0.000 1.053 22 G CA -0.147 44.949 45.100 -0.006 0.000 0.803 22 G HN 0.030 nan 8.290 nan 0.000 0.528 23 R N -0.545 119.950 120.500 -0.008 0.000 2.950 23 R HA 0.731 5.071 4.340 0.000 0.000 0.253 23 R C -1.019 175.275 176.300 -0.010 0.000 1.168 23 R CA -0.852 55.243 56.100 -0.007 0.000 1.014 23 R CB 1.498 31.795 30.300 -0.005 0.000 1.228 23 R HN 0.311 nan 8.270 nan 0.000 0.487 24 V N -1.145 118.763 119.914 -0.009 0.000 2.925 24 V HA 0.284 4.404 4.120 0.000 0.000 0.252 24 V C -0.640 175.450 176.094 -0.007 0.000 0.913 24 V CA -1.379 60.915 62.300 -0.010 0.000 0.933 24 V CB 1.148 32.962 31.823 -0.015 0.000 1.039 24 V HN 0.492 nan 8.190 nan 0.000 0.507 25 K N 2.302 122.699 120.400 -0.005 0.000 2.416 25 K HA 0.467 4.787 4.320 0.000 0.000 0.283 25 K C -0.213 176.385 176.600 -0.002 0.000 1.037 25 K CA -0.253 56.033 56.287 -0.003 0.000 0.995 25 K CB 2.001 34.500 32.500 -0.001 0.000 0.938 25 K HN 0.577 nan 8.250 nan 0.000 0.475 26 V N 4.849 124.763 119.914 -0.001 0.000 2.257 26 V HA 0.119 4.239 4.120 0.000 0.000 0.269 26 V C 0.294 176.390 176.094 0.003 0.000 1.040 26 V CA -0.740 61.560 62.300 -0.000 0.000 0.813 26 V CB 0.414 32.237 31.823 -0.000 0.000 1.065 26 V HN 0.560 nan 8.190 nan 0.000 0.457 27 K N 2.763 123.165 120.400 0.003 0.000 2.237 27 K HA 0.714 5.034 4.320 0.000 0.000 0.270 27 K C 0.453 177.057 176.600 0.007 0.000 1.015 27 K CA -0.050 56.240 56.287 0.005 0.000 0.949 27 K CB 1.774 34.276 32.500 0.004 0.000 0.976 27 K HN 0.790 nan 8.250 nan 0.000 0.472 28 G N 1.695 110.501 108.800 0.010 0.000 2.506 28 G HA2 0.222 4.182 3.960 0.000 0.000 0.292 28 G HA3 0.222 4.182 3.960 0.000 0.000 0.292 28 G C -2.625 172.284 174.900 0.015 0.000 1.425 28 G CA -0.944 44.163 45.100 0.011 0.000 0.788 28 G HN 0.229 nan 8.290 nan 0.000 0.490 29 P HA -0.145 nan 4.420 nan 0.000 0.214 29 P C 1.612 178.930 177.300 0.031 0.000 1.172 29 P CA 1.474 64.586 63.100 0.020 0.000 0.925 29 P CB 0.217 31.927 31.700 0.017 0.000 0.793 30 K N -0.582 119.843 120.400 0.042 0.000 2.585 30 K HA 0.134 4.454 4.320 0.000 0.000 0.194 30 K C 1.295 177.921 176.600 0.044 0.000 1.037 30 K CA 1.046 57.370 56.287 0.060 0.000 0.964 30 K CB -0.835 31.721 32.500 0.094 0.000 0.787 30 K HN 0.410 nan 8.250 nan 0.000 0.488 31 G N 0.300 109.119 108.800 0.031 0.000 2.346 31 G HA2 -0.061 3.899 3.960 0.000 0.000 0.294 31 G HA3 -0.061 3.899 3.960 0.000 0.000 0.294 31 G C -1.764 173.147 174.900 0.018 0.000 1.294 31 G CA -0.823 44.291 45.100 0.023 0.000 0.962 31 G HN 0.051 nan 8.290 nan 0.000 0.508 32 E N -1.097 119.111 120.200 0.014 0.000 2.299 32 E HA 0.793 5.143 4.350 0.000 0.000 0.265 32 E C -0.744 175.861 176.600 0.009 0.000 0.911 32 E CA -0.909 55.497 56.400 0.010 0.000 0.789 32 E CB 1.750 31.454 29.700 0.008 0.000 1.246 32 E HN 0.530 nan 8.360 nan 0.000 0.427 33 L N 1.403 122.630 121.223 0.007 0.000 2.376 33 L HA 0.501 4.841 4.340 0.000 0.000 0.258 33 L C -0.661 176.210 176.870 0.002 0.000 1.013 33 L CA -0.933 53.910 54.840 0.005 0.000 0.822 33 L CB 2.209 44.272 42.059 0.006 0.000 1.388 33 L HN 0.465 nan 8.230 nan 0.000 0.413 34 E N 1.853 122.054 120.200 0.001 0.000 2.207 34 E HA 0.268 4.618 4.350 0.000 0.000 0.250 34 E C -1.289 175.310 176.600 -0.002 0.000 0.890 34 E CA -0.378 56.022 56.400 -0.000 0.000 0.749 34 E CB 2.184 31.884 29.700 0.000 0.000 1.193 34 E HN 0.223 nan 8.360 nan 0.000 0.423 35 V N 6.120 126.031 119.914 -0.004 0.000 2.356 35 V HA 0.140 4.260 4.120 0.000 0.000 0.258 35 V C -1.890 174.200 176.094 -0.007 0.000 1.065 35 V CA -1.474 60.822 62.300 -0.006 0.000 0.935 35 V CB 0.264 32.081 31.823 -0.009 0.000 1.061 35 V HN 0.390 nan 8.190 nan 0.000 0.484 36 P HA 0.111 nan 4.420 nan 0.000 0.265 36 P C -0.593 176.704 177.300 -0.006 0.000 1.222 36 P CA 0.313 63.410 63.100 -0.004 0.000 0.767 36 P CB 1.067 32.766 31.700 -0.001 0.000 0.801 37 V N 3.362 123.270 119.914 -0.009 0.000 2.495 37 V HA 0.200 4.320 4.120 0.000 0.000 0.298 37 V C 0.949 177.037 176.094 -0.011 0.000 1.031 37 V CA -0.746 61.546 62.300 -0.014 0.000 0.871 37 V CB 1.596 33.405 31.823 -0.024 0.000 0.988 37 V HN 0.645 nan 8.190 nan 0.000 0.432 38 S N 5.666 121.362 115.700 -0.007 0.000 2.573 38 S HA 0.055 4.525 4.470 0.000 0.000 0.297 38 S C -1.964 172.633 174.600 -0.005 0.000 1.280 38 S CA -0.322 57.878 58.200 0.001 0.000 1.061 38 S CB 0.419 63.625 63.200 0.011 0.000 0.812 38 S HN 0.632 nan 8.310 nan 0.000 0.500 39 P HA 0.214 nan 4.420 nan 0.000 0.238 39 P C -0.924 176.373 177.300 -0.006 0.000 1.714 39 P CA 0.244 63.342 63.100 -0.003 0.000 0.908 39 P CB -0.101 31.602 31.700 0.004 0.000 1.893 40 E N 1.689 121.877 120.200 -0.020 0.000 2.346 40 E HA 0.352 4.702 4.350 0.000 0.000 0.239 40 E C -0.260 176.296 176.600 -0.074 0.000 0.943 40 E CA -0.700 55.672 56.400 -0.046 0.000 0.751 40 E CB 0.800 30.482 29.700 -0.031 0.000 1.241 40 E HN 0.069 nan 8.360 nan 0.000 0.423 41 M N 0.550 120.108 119.600 -0.071 0.000 3.984 41 M HA -0.192 4.288 4.480 0.000 0.000 0.158 41 M C -0.292 175.979 176.300 -0.048 0.000 1.520 41 M CA 0.593 55.855 55.300 -0.064 0.000 1.077 41 M CB -1.282 31.269 32.600 -0.081 0.000 1.341 41 M HN 0.377 nan 8.290 nan 0.000 0.264 42 R N 0.494 120.973 120.500 -0.035 0.000 2.478 42 R HA 0.279 4.619 4.340 0.000 0.000 0.281 42 R C 0.355 176.637 176.300 -0.030 0.000 0.939 42 R CA 0.650 56.733 56.100 -0.029 0.000 1.120 42 R CB 0.177 30.465 30.300 -0.020 0.000 0.885 42 R HN 0.679 nan 8.270 nan 0.000 0.415 43 V N 1.058 120.954 119.914 -0.031 0.000 2.567 43 V HA 0.494 4.614 4.120 0.000 0.000 0.298 43 V C -0.101 175.978 176.094 -0.025 0.000 1.047 43 V CA -0.838 61.443 62.300 -0.032 0.000 0.880 43 V CB 1.728 33.523 31.823 -0.047 0.000 1.009 43 V HN 0.465 nan 8.190 nan 0.000 0.429 44 V N 4.248 124.151 119.914 -0.019 0.000 4.862 44 V HA 0.418 4.538 4.120 0.000 0.000 0.277 44 V C 0.894 176.980 176.094 -0.014 0.000 1.408 44 V CA -0.454 61.837 62.300 -0.015 0.000 0.789 44 V CB 1.533 33.349 31.823 -0.011 0.000 1.327 44 V HN 0.688 nan 8.190 nan 0.000 0.433 45 V N 2.013 121.921 119.914 -0.010 0.000 2.165 45 V HA -0.009 4.111 4.120 0.000 0.000 0.233 45 V C 0.824 176.912 176.094 -0.009 0.000 1.424 45 V CA 0.294 62.589 62.300 -0.009 0.000 1.454 45 V CB -1.579 30.240 31.823 -0.007 0.000 1.497 45 V HN 0.691 nan 8.190 nan 0.000 0.494 46 E N 3.980 124.174 120.200 -0.011 0.000 3.299 46 E HA -0.064 4.286 4.350 0.000 0.000 0.294 46 E C 0.812 177.408 176.600 -0.007 0.000 1.160 46 E CA 0.411 56.805 56.400 -0.010 0.000 1.241 46 E CB -0.532 29.160 29.700 -0.013 0.000 1.046 46 E HN 0.874 nan 8.360 nan 0.000 0.460 47 E N -0.484 119.712 120.200 -0.005 0.000 4.310 47 E HA -0.206 4.144 4.350 0.000 0.000 0.198 47 E C 0.616 177.214 176.600 -0.004 0.000 1.405 47 E CA 0.767 57.165 56.400 -0.004 0.000 2.225 47 E CB -1.339 28.359 29.700 -0.003 0.000 2.070 47 E HN 0.446 nan 8.360 nan 0.000 0.518 48 G N 0.121 108.919 108.800 -0.003 0.000 3.028 48 G HA2 0.294 4.254 3.960 0.000 0.000 0.205 48 G HA3 0.294 4.254 3.960 0.000 0.000 0.205 48 G C 0.707 175.606 174.900 -0.003 0.000 1.182 48 G CA 1.510 46.608 45.100 -0.003 0.000 0.860 48 G HN 0.927 nan 8.290 nan 0.000 0.507 49 V N -4.707 115.205 119.914 -0.004 0.000 3.583 49 V HA 0.621 4.741 4.120 0.000 0.000 0.319 49 V C -1.235 174.855 176.094 -0.007 0.000 1.768 49 V CA -0.778 61.519 62.300 -0.005 0.000 0.917 49 V CB 1.410 33.230 31.823 -0.004 0.000 0.935 49 V HN 0.031 nan 8.190 nan 0.000 0.482 50 V N 1.027 120.936 119.914 -0.008 0.000 2.817 50 V HA 0.723 4.843 4.120 0.000 0.000 0.303 50 V C -0.699 175.387 176.094 -0.014 0.000 1.151 50 V CA -0.512 61.781 62.300 -0.013 0.000 0.929 50 V CB 1.989 33.801 31.823 -0.017 0.000 1.030 50 V HN 0.978 nan 8.190 nan 0.000 0.427 51 R N 2.573 123.063 120.500 -0.016 0.000 2.873 51 R HA 0.908 5.248 4.340 0.000 0.000 0.264 51 R C -1.394 174.882 176.300 -0.040 0.000 1.026 51 R CA -0.965 55.126 56.100 -0.015 0.000 1.002 51 R CB 2.555 32.856 30.300 0.000 0.000 1.174 51 R HN 0.399 nan 8.270 nan 0.000 0.488 52 V N 1.656 121.531 119.914 -0.065 0.000 2.482 52 V HA 0.266 4.386 4.120 0.000 0.000 0.295 52 V C -0.943 175.070 176.094 -0.136 0.000 1.026 52 V CA -0.573 61.638 62.300 -0.148 0.000 0.856 52 V CB 1.729 33.399 31.823 -0.255 0.000 1.001 52 V HN 0.627 nan 8.190 nan 0.000 0.424 53 E N 4.708 124.875 120.200 -0.056 0.000 2.183 53 E HA 0.497 4.847 4.350 0.000 0.000 0.271 53 E C -0.405 176.240 176.600 0.075 0.000 0.919 53 E CA -0.625 55.814 56.400 0.065 0.000 0.781 53 E CB 2.384 32.108 29.700 0.041 0.000 1.140 53 E HN 0.786 nan 8.360 nan 0.000 0.402 54 R N 2.307 122.945 120.500 0.231 0.000 2.674 54 R HA 0.550 4.890 4.340 0.000 0.000 0.266 54 R C -1.873 174.421 176.300 -0.011 0.000 1.016 54 R CA -1.091 55.082 56.100 0.121 0.000 1.062 54 R CB 0.611 31.054 30.300 0.238 0.000 1.142 54 R HN 0.170 nan 8.270 nan 0.000 0.517 55 P HA 0.005 nan 4.420 nan 0.000 0.212 55 P C -0.135 177.169 177.300 0.006 0.000 1.163 55 P CA 0.484 63.528 63.100 -0.094 0.000 0.892 55 P CB 0.168 31.754 31.700 -0.189 0.000 0.766 56 S N -0.723 115.046 115.700 0.115 0.000 2.578 56 S HA 0.310 4.780 4.470 0.000 0.000 0.301 56 S C 0.412 175.116 174.600 0.174 0.000 1.091 56 S CA -0.689 57.622 58.200 0.185 0.000 1.032 56 S CB 1.297 64.643 63.200 0.244 0.000 1.064 56 S HN -0.077 nan 8.310 nan 0.000 0.508 57 D N 1.034 121.482 120.400 0.081 0.000 2.338 57 D HA 0.048 4.688 4.640 0.000 0.000 0.239 57 D C -0.210 176.110 176.300 0.033 0.000 1.095 57 D CA 0.444 54.467 54.000 0.040 0.000 0.888 57 D CB 0.064 40.870 40.800 0.009 0.000 0.899 57 D HN 0.658 nan 8.370 nan 0.000 0.525 58 E N 0.759 120.984 120.200 0.042 0.000 2.344 58 E HA 0.069 4.419 4.350 0.000 0.000 0.270 58 E C 1.215 177.791 176.600 -0.041 0.000 1.021 58 E CA -0.301 56.079 56.400 -0.033 0.000 0.887 58 E CB 1.362 30.994 29.700 -0.113 0.000 0.997 58 E HN -0.021 nan 8.360 nan 0.000 0.429 59 R N 3.378 123.856 120.500 -0.037 0.000 2.191 59 R HA -0.346 3.994 4.340 0.000 0.000 0.248 59 R C 1.794 178.083 176.300 -0.018 0.000 1.127 59 R CA 2.394 58.480 56.100 -0.022 0.000 0.943 59 R CB -0.025 30.260 30.300 -0.026 0.000 0.891 59 R HN 0.529 nan 8.270 nan 0.000 0.439 60 R N -1.433 119.025 120.500 -0.069 0.000 2.112 60 R HA -0.226 4.114 4.340 0.000 0.000 0.242 60 R C 2.342 178.667 176.300 0.042 0.000 1.137 60 R CA 2.359 58.425 56.100 -0.057 0.000 0.944 60 R CB -0.716 29.493 30.300 -0.151 0.000 0.857 60 R HN 0.607 nan 8.270 nan 0.000 0.435 61 H N 0.088 119.172 119.070 0.022 0.000 2.270 61 H HA -0.077 4.479 4.556 0.000 0.000 0.299 61 H C 2.231 177.592 175.328 0.055 0.000 1.077 61 H CA 1.217 57.288 56.048 0.039 0.000 1.294 61 H CB 0.074 29.855 29.762 0.033 0.000 1.371 61 H HN 0.137 nan 8.280 nan 0.000 0.491 62 K N 0.550 121.045 120.400 0.157 0.000 2.001 62 K HA -0.200 4.120 4.320 0.000 0.000 0.223 62 K C 2.483 179.137 176.600 0.090 0.000 1.055 62 K CA 1.975 58.303 56.287 0.069 0.000 0.965 62 K CB -0.311 32.199 32.500 0.017 0.000 0.730 62 K HN 0.118 nan 8.250 nan 0.000 0.449 63 S N 1.303 117.044 115.700 0.068 0.000 2.407 63 S HA -0.169 4.301 4.470 0.000 0.000 0.235 63 S C 1.896 176.544 174.600 0.080 0.000 1.036 63 S CA 1.136 59.372 58.200 0.061 0.000 1.013 63 S CB -0.217 63.007 63.200 0.039 0.000 0.820 63 S HN 0.224 nan 8.310 nan 0.000 0.476 64 L N 0.314 121.599 121.223 0.105 0.000 2.044 64 L HA -0.017 4.323 4.340 0.000 0.000 0.205 64 L C 1.542 178.479 176.870 0.111 0.000 1.075 64 L CA 0.765 55.662 54.840 0.095 0.000 0.747 64 L CB -0.350 41.771 42.059 0.105 0.000 0.903 64 L HN 0.417 nan 8.230 nan 0.000 0.435 65 H N -0.306 118.782 119.070 0.030 0.000 2.852 65 H HA 0.070 4.626 4.556 0.000 0.000 0.362 65 H C 1.006 176.342 175.328 0.013 0.000 1.122 65 H CA 1.224 57.281 56.048 0.014 0.000 1.419 65 H CB 1.115 30.886 29.762 0.014 0.000 1.401 65 H HN 0.381 nan 8.280 nan 0.000 0.609 66 G N 3.361 112.311 108.800 0.250 0.000 2.900 66 G HA2 -0.360 3.600 3.960 0.000 0.000 0.223 66 G HA3 -0.360 3.600 3.960 0.000 0.000 0.223 66 G C 1.209 176.147 174.900 0.064 0.000 1.293 66 G CA 0.501 45.716 45.100 0.192 0.000 0.792 66 G HN 0.646 nan 8.290 nan 0.000 0.527 67 L N 1.926 123.181 121.223 0.052 0.000 2.456 67 L HA 0.289 4.629 4.340 0.000 0.000 0.224 67 L C 2.320 179.189 176.870 -0.002 0.000 1.148 67 L CA 3.234 58.088 54.840 0.024 0.000 0.825 67 L CB -0.411 41.664 42.059 0.027 0.000 0.937 67 L HN 0.455 nan 8.230 nan 0.000 0.450 68 T N -2.506 112.030 114.554 -0.030 0.000 3.000 68 T HA 0.080 4.430 4.350 0.000 0.000 0.248 68 T C 1.848 176.497 174.700 -0.086 0.000 1.034 68 T CA 0.087 62.146 62.100 -0.067 0.000 1.060 68 T CB -0.009 68.795 68.868 -0.106 0.000 0.983 68 T HN 0.179 nan 8.240 nan 0.000 0.482 69 R N 1.891 122.334 120.500 -0.094 0.000 2.261 69 R HA -0.060 4.280 4.340 0.000 0.000 0.236 69 R C 1.332 177.619 176.300 -0.022 0.000 1.141 69 R CA 1.406 57.468 56.100 -0.063 0.000 1.001 69 R CB -0.122 30.198 30.300 0.034 0.000 0.866 69 R HN 0.608 nan 8.270 nan 0.000 0.468 70 T N -5.329 109.215 114.554 -0.016 0.000 2.572 70 T HA 0.259 4.609 4.350 0.000 0.000 0.244 70 T C 0.673 175.365 174.700 -0.013 0.000 0.860 70 T CA -0.321 61.775 62.100 -0.008 0.000 1.125 70 T CB 0.581 69.451 68.868 0.003 0.000 1.491 70 T HN -0.052 nan 8.240 nan 0.000 0.532 71 L N -1.235 119.984 121.223 -0.006 0.000 4.596 71 L HA -0.211 4.129 4.340 0.000 0.000 0.380 71 L C 1.349 178.213 176.870 -0.009 0.000 0.745 71 L CA 2.259 57.095 54.840 -0.006 0.000 2.543 71 L CB -1.716 40.338 42.059 -0.009 0.000 0.940 71 L HN 0.833 nan 8.230 nan 0.000 0.663 72 I N -1.928 118.633 120.570 -0.015 0.000 2.731 72 I HA 0.035 4.205 4.170 0.000 0.000 0.260 72 I C 2.321 178.431 176.117 -0.011 0.000 1.138 72 I CA 0.821 62.112 61.300 -0.015 0.000 1.461 72 I CB -0.366 37.619 38.000 -0.025 0.000 1.128 72 I HN 0.376 nan 8.210 nan 0.000 0.438 73 A N 1.468 124.281 122.820 -0.011 0.000 1.940 73 A HA -0.197 4.123 4.320 0.000 0.000 0.219 73 A C 2.027 179.610 177.584 -0.002 0.000 1.176 73 A CA 1.797 53.831 52.037 -0.006 0.000 0.631 73 A CB -0.622 18.375 19.000 -0.004 0.000 0.814 73 A HN 0.438 nan 8.150 nan 0.000 0.446 74 N N 0.089 118.789 118.700 -0.001 0.000 2.250 74 N HA -0.021 4.719 4.740 0.000 0.000 0.181 74 N C 1.940 177.454 175.510 0.006 0.000 1.017 74 N CA 1.210 54.262 53.050 0.004 0.000 0.866 74 N CB -0.359 38.130 38.487 0.004 0.000 0.985 74 N HN 0.470 nan 8.380 nan 0.000 0.429 75 A N 1.245 124.066 122.820 0.003 0.000 1.898 75 A HA -0.054 4.266 4.320 0.000 0.000 0.216 75 A C 2.547 180.134 177.584 0.006 0.000 1.181 75 A CA 0.983 53.022 52.037 0.004 0.000 0.620 75 A CB -0.787 18.213 19.000 -0.000 0.000 0.819 75 A HN 0.056 nan 8.150 nan 0.000 0.442 76 V N 0.376 120.291 119.914 0.003 0.000 2.231 76 V HA -0.339 3.781 4.120 0.000 0.000 0.248 76 V C 2.485 178.583 176.094 0.007 0.000 1.054 76 V CA 2.607 64.909 62.300 0.003 0.000 1.015 76 V CB -0.658 31.164 31.823 -0.001 0.000 0.638 76 V HN 0.607 nan 8.190 nan 0.000 0.444 77 K N -0.005 120.399 120.400 0.008 0.000 2.211 77 K HA -0.056 4.264 4.320 0.000 0.000 0.203 77 K C 2.203 178.818 176.600 0.024 0.000 1.050 77 K CA 1.117 57.411 56.287 0.011 0.000 0.945 77 K CB -0.627 31.879 32.500 0.009 0.000 0.732 77 K HN 0.570 nan 8.250 nan 0.000 0.451 78 G N 1.494 110.310 108.800 0.026 0.000 2.469 78 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 78 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 78 G C 1.432 176.361 174.900 0.048 0.000 1.136 78 G CA 1.342 46.465 45.100 0.038 0.000 0.759 78 G HN 0.314 nan 8.290 nan 0.000 0.562 79 V N -2.089 117.845 119.914 0.034 0.000 3.577 79 V HA 0.442 4.562 4.120 0.000 0.000 0.294 79 V C 0.697 176.810 176.094 0.031 0.000 1.317 79 V CA 0.692 63.013 62.300 0.035 0.000 1.169 79 V CB 0.264 32.100 31.823 0.022 0.000 1.011 79 V HN 0.109 nan 8.190 nan 0.000 0.426 80 S N 1.104 116.820 115.700 0.027 0.000 2.794 80 S HA 0.450 4.920 4.470 0.000 0.000 0.244 80 S C -0.412 174.182 174.600 -0.009 0.000 1.045 80 S CA -0.332 57.871 58.200 0.006 0.000 1.114 80 S CB -0.313 62.885 63.200 -0.003 0.000 1.085 80 S HN 0.775 nan 8.310 nan 0.000 0.488 81 E N 0.087 120.301 120.200 0.024 0.000 5.688 81 E HA -0.106 4.244 4.350 0.000 0.000 0.186 81 E C 0.735 177.403 176.600 0.114 0.000 1.158 81 E CA 0.217 56.616 56.400 -0.001 0.000 1.304 81 E CB -1.394 28.186 29.700 -0.200 0.000 0.990 81 E HN 0.554 nan 8.360 nan 0.000 0.358 82 G N 0.644 109.583 108.800 0.232 0.000 2.551 82 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 82 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 82 G C 0.806 175.830 174.900 0.207 0.000 1.137 82 G CA 0.418 45.612 45.100 0.158 0.000 0.798 82 G HN 0.354 nan 8.290 nan 0.000 0.536 83 Y N 2.369 122.664 120.300 -0.007 0.000 1.333 83 Y HA -0.330 4.220 4.550 0.000 0.000 0.088 83 Y C 2.293 178.189 175.900 -0.007 0.000 0.614 83 Y CA 1.218 59.313 58.100 -0.008 0.000 0.309 83 Y CB -1.434 37.026 38.460 -0.001 0.000 0.537 83 Y HN 0.614 nan 8.280 nan 0.000 0.800 84 S N -0.211 115.621 115.700 0.221 0.000 3.175 84 S HA -0.400 4.070 4.470 0.000 0.000 0.637 84 S C 0.181 174.829 174.600 0.080 0.000 2.824 84 S CA 1.093 59.364 58.200 0.117 0.000 3.014 84 S CB -0.887 62.362 63.200 0.081 0.000 0.331 84 S HN 1.270 nan 8.310 nan 0.000 1.796 85 K N -0.149 120.298 120.400 0.078 0.000 5.261 85 K HA -0.147 4.173 4.320 0.000 0.000 0.544 85 K C -0.791 175.852 176.600 0.072 0.000 1.225 85 K CA 1.103 57.440 56.287 0.083 0.000 1.394 85 K CB -1.688 30.830 32.500 0.031 0.000 1.786 85 K HN 0.977 nan 8.250 nan 0.000 0.389 86 E N 5.076 125.341 120.200 0.109 0.000 2.218 86 E HA 0.388 4.738 4.350 0.000 0.000 0.263 86 E C -0.369 176.288 176.600 0.095 0.000 0.879 86 E CA -0.896 55.554 56.400 0.084 0.000 0.762 86 E CB 1.432 31.180 29.700 0.079 0.000 1.166 86 E HN 0.342 nan 8.360 nan 0.000 0.415 87 L N 2.172 123.419 121.223 0.040 0.000 2.332 87 L HA 0.466 4.806 4.340 0.000 0.000 0.269 87 L C 0.499 177.394 176.870 0.041 0.000 1.016 87 L CA -1.039 53.803 54.840 0.005 0.000 0.809 87 L CB 0.821 42.825 42.059 -0.092 0.000 1.280 87 L HN 0.381 nan 8.230 nan 0.000 0.447 88 L N 0.243 121.504 121.223 0.063 0.000 2.783 88 L HA 0.476 4.816 4.340 0.000 0.000 0.205 88 L C 0.421 177.342 176.870 0.085 0.000 1.985 88 L CA 0.086 54.964 54.840 0.065 0.000 2.546 88 L CB 0.667 42.754 42.059 0.046 0.000 2.829 88 L HN 0.697 nan 8.230 nan 0.000 0.614 89 I N -3.033 117.592 120.570 0.092 0.000 2.522 89 I HA 0.263 4.433 4.170 0.000 0.000 0.295 89 I C -0.944 175.233 176.117 0.101 0.000 0.837 89 I CA -0.559 60.819 61.300 0.129 0.000 2.423 89 I CB -0.574 37.491 38.000 0.108 0.000 1.763 89 I HN 0.238 nan 8.210 nan 0.000 0.446 90 K N 2.236 122.626 120.400 -0.018 0.000 6.568 90 K HA 0.282 4.602 4.320 0.000 0.000 0.743 90 K C -0.221 176.233 176.600 -0.244 0.000 1.943 90 K CA 1.138 57.350 56.287 -0.126 0.000 1.677 90 K CB -2.073 30.289 32.500 -0.229 0.000 1.940 90 K HN 1.323 nan 8.250 nan 0.000 0.318 91 G N 1.669 110.284 108.800 -0.309 0.000 2.617 91 G HA2 0.421 4.381 3.960 0.000 0.000 0.305 91 G HA3 0.421 4.381 3.960 0.000 0.000 0.305 91 G C 0.885 175.627 174.900 -0.262 0.000 1.436 91 G CA -0.728 43.943 45.100 -0.714 0.000 1.036 91 G HN 0.273 nan 8.290 nan 0.000 0.589 92 I N 0.676 121.122 120.570 -0.205 0.000 2.367 92 I HA -0.185 3.985 4.170 0.000 0.000 0.256 92 I C 1.949 178.093 176.117 0.046 0.000 1.132 92 I CA 2.222 63.493 61.300 -0.048 0.000 1.397 92 I CB 0.141 38.127 38.000 -0.023 0.000 1.074 92 I HN 0.614 nan 8.210 nan 0.000 0.435 93 G N -1.391 107.512 108.800 0.173 0.000 5.021 93 G HA2 0.239 4.199 3.960 0.000 0.000 0.254 93 G HA3 0.239 4.199 3.960 0.000 0.000 0.254 93 G C -0.612 174.476 174.900 0.314 0.000 0.932 93 G CA -0.338 44.883 45.100 0.200 0.000 0.743 93 G HN -0.039 nan 8.290 nan 0.000 0.441 94 Y N 1.737 122.021 120.300 -0.027 0.000 2.323 94 Y HA 0.757 5.307 4.550 0.000 0.000 0.331 94 Y C 0.893 176.781 175.900 -0.020 0.000 1.092 94 Y CA -1.628 56.452 58.100 -0.034 0.000 1.150 94 Y CB 1.183 39.621 38.460 -0.037 0.000 1.200 94 Y HN 0.458 nan 8.280 nan 0.000 0.472 95 R N 0.721 121.280 120.500 0.100 0.000 2.753 95 R HA 0.870 5.210 4.340 0.000 0.000 0.272 95 R C -2.151 174.163 176.300 0.023 0.000 1.034 95 R CA -1.128 55.008 56.100 0.059 0.000 0.869 95 R CB 0.927 31.254 30.300 0.046 0.000 1.264 95 R HN 0.638 nan 8.270 nan 0.000 0.481 96 A N 1.874 124.710 122.820 0.026 0.000 2.343 96 A HA 0.605 4.925 4.320 0.000 0.000 0.316 96 A C -0.017 177.572 177.584 0.008 0.000 1.104 96 A CA -0.882 51.163 52.037 0.014 0.000 0.768 96 A CB 1.541 20.558 19.000 0.030 0.000 1.213 96 A HN 0.807 nan 8.150 nan 0.000 0.456 97 R N 0.062 120.557 120.500 -0.008 0.000 0.815 97 R HA 0.536 4.876 4.340 0.000 0.000 0.063 97 R C -0.922 175.365 176.300 -0.020 0.000 0.638 97 R CA 0.267 56.358 56.100 -0.014 0.000 2.117 97 R CB -0.053 30.232 30.300 -0.025 0.000 0.568 97 R HN 0.760 nan 8.270 nan 0.000 0.775 98 L N -0.165 121.032 121.223 -0.043 0.000 4.934 98 L HA 0.104 4.444 4.340 0.000 0.000 0.234 98 L C -1.903 174.925 176.870 -0.071 0.000 1.125 98 L CA 0.053 54.856 54.840 -0.063 0.000 1.318 98 L CB 0.286 42.328 42.059 -0.028 0.000 1.793 98 L HN 0.061 nan 8.230 nan 0.000 0.646 99 V N 4.298 124.153 119.914 -0.099 0.000 2.427 99 V HA 0.931 5.051 4.120 0.000 0.000 0.286 99 V C 1.249 177.282 176.094 -0.102 0.000 1.034 99 V CA 0.539 62.787 62.300 -0.086 0.000 0.893 99 V CB 0.945 32.719 31.823 -0.082 0.000 0.982 99 V HN 1.212 nan 8.190 nan 0.000 0.452 100 G N 4.547 113.303 108.800 -0.073 0.000 2.692 100 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 100 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 100 G C 0.462 175.316 174.900 -0.078 0.000 1.340 100 G CA 0.572 45.631 45.100 -0.068 0.000 0.896 100 G HN 0.842 nan 8.290 nan 0.000 0.570 101 R N 0.358 120.820 120.500 -0.064 0.000 2.346 101 R HA 0.439 4.779 4.340 0.000 0.000 0.208 101 R C 1.145 177.374 176.300 -0.117 0.000 1.052 101 R CA 1.060 57.133 56.100 -0.044 0.000 1.116 101 R CB -0.835 29.463 30.300 -0.004 0.000 1.003 101 R HN 0.992 nan 8.270 nan 0.000 0.482 102 A N 0.060 122.735 122.820 -0.241 0.000 2.344 102 A HA 0.571 4.891 4.320 0.000 0.000 0.307 102 A C -1.285 175.955 177.584 -0.573 0.000 1.151 102 A CA -0.799 50.907 52.037 -0.550 0.000 0.842 102 A CB 1.125 19.890 19.000 -0.392 0.000 1.350 102 A HN 0.296 nan 8.150 nan 0.000 0.459 103 L N -0.314 120.415 121.223 -0.824 0.000 2.333 103 L HA 0.761 5.101 4.340 0.000 0.000 0.269 103 L C -0.416 176.314 176.870 -0.234 0.000 1.010 103 L CA -0.337 54.247 54.840 -0.427 0.000 0.818 103 L CB 1.715 43.591 42.059 -0.304 0.000 1.306 103 L HN 0.828 nan 8.230 nan 0.000 0.430 104 E N 5.242 125.370 120.200 -0.120 0.000 2.281 104 E HA 0.323 4.673 4.350 0.000 0.000 0.266 104 E C -2.020 174.559 176.600 -0.036 0.000 0.893 104 E CA -0.762 55.595 56.400 -0.072 0.000 0.798 104 E CB 1.507 31.163 29.700 -0.074 0.000 1.245 104 E HN 0.594 nan 8.360 nan 0.000 0.410 105 L N 1.822 123.035 121.223 -0.017 0.000 2.342 105 L HA 0.694 5.034 4.340 0.000 0.000 0.271 105 L C -0.361 176.483 176.870 -0.043 0.000 1.008 105 L CA -0.686 54.144 54.840 -0.018 0.000 0.818 105 L CB 0.557 42.617 42.059 0.001 0.000 1.296 105 L HN 0.515 nan 8.230 nan 0.000 0.427 106 T N -0.240 114.264 114.554 -0.084 0.000 2.772 106 T HA 0.630 4.980 4.350 0.000 0.000 0.288 106 T C 0.117 174.601 174.700 -0.360 0.000 0.994 106 T CA -0.514 61.499 62.100 -0.146 0.000 0.951 106 T CB 0.956 69.769 68.868 -0.092 0.000 0.933 106 T HN 0.899 nan 8.240 nan 0.000 0.447 107 V N 0.276 119.827 119.914 -0.605 0.000 2.468 107 V HA 0.776 4.896 4.120 0.000 0.000 0.256 107 V C 1.157 176.345 176.094 -1.510 0.000 0.998 107 V CA -0.158 61.361 62.300 -1.300 0.000 1.114 107 V CB -0.354 30.934 31.823 -0.892 0.000 1.378 107 V HN 1.352 nan 8.190 nan 0.000 0.573 108 G N 1.131 109.326 108.800 -1.007 0.000 2.363 108 G HA2 -0.288 3.672 3.960 0.000 0.000 0.238 108 G HA3 -0.288 3.672 3.960 0.000 0.000 0.238 108 G C -0.073 174.699 174.900 -0.213 0.000 1.062 108 G CA 0.341 45.151 45.100 -0.484 0.000 0.629 108 G HN 0.596 nan 8.290 nan 0.000 0.514 109 F N 2.076 121.951 119.950 -0.124 0.000 2.532 109 F HA 0.410 4.937 4.527 0.000 0.000 0.323 109 F C 2.126 177.901 175.800 -0.043 0.000 1.234 109 F CA 0.044 58.010 58.000 -0.057 0.000 1.323 109 F CB 0.404 39.380 39.000 -0.041 0.000 1.183 109 F HN 0.255 nan 8.300 nan 0.000 0.589 110 S N -1.343 114.462 115.700 0.175 0.000 2.428 110 S HA -0.048 4.422 4.470 0.000 0.000 0.230 110 S C 0.344 174.987 174.600 0.072 0.000 1.014 110 S CA 0.736 58.960 58.200 0.041 0.000 0.957 110 S CB -0.673 62.487 63.200 -0.065 0.000 0.784 110 S HN 0.677 nan 8.310 nan 0.000 0.499 111 H N 2.051 121.169 119.070 0.080 0.000 2.538 111 H HA 0.458 5.014 4.556 0.000 0.000 0.353 111 H C -2.407 172.965 175.328 0.073 0.000 1.109 111 H CA -2.512 53.566 56.048 0.049 0.000 1.192 111 H CB 1.764 31.538 29.762 0.020 0.000 1.555 111 H HN 0.240 nan 8.280 nan 0.000 0.518 112 P HA -0.054 nan 4.420 nan 0.000 0.271 112 P C -0.673 176.657 177.300 0.051 0.000 1.238 112 P CA -0.206 62.925 63.100 0.052 0.000 0.794 112 P CB 1.092 32.786 31.700 -0.010 0.000 0.959 113 V N 1.422 121.360 119.914 0.039 0.000 2.326 113 V HA 0.119 4.239 4.120 0.000 0.000 0.281 113 V C 0.556 176.645 176.094 -0.009 0.000 1.015 113 V CA -0.730 61.593 62.300 0.039 0.000 0.823 113 V CB 1.425 33.304 31.823 0.094 0.000 1.009 113 V HN 0.269 nan 8.190 nan 0.000 0.436 114 V N 5.374 125.268 119.914 -0.033 0.000 2.881 114 V HA 0.380 4.500 4.120 0.000 0.000 0.303 114 V C 0.129 176.190 176.094 -0.055 0.000 1.070 114 V CA -0.188 62.075 62.300 -0.061 0.000 1.074 114 V CB 1.767 33.549 31.823 -0.068 0.000 1.012 114 V HN 0.571 nan 8.190 nan 0.000 0.482 115 V N 3.456 123.309 119.914 -0.102 0.000 2.595 115 V HA 0.213 4.333 4.120 0.000 0.000 0.269 115 V C 0.085 176.089 176.094 -0.150 0.000 0.982 115 V CA -0.574 61.676 62.300 -0.083 0.000 0.873 115 V CB 1.348 33.150 31.823 -0.035 0.000 1.051 115 V HN 0.982 nan 8.190 nan 0.000 0.466 116 E N 7.077 127.238 120.200 -0.065 0.000 2.502 116 E HA 0.018 4.368 4.350 0.000 0.000 0.261 116 E C -2.239 174.375 176.600 0.023 0.000 0.974 116 E CA -0.750 55.622 56.400 -0.048 0.000 0.936 116 E CB 1.275 30.971 29.700 -0.006 0.000 0.926 116 E HN 0.373 nan 8.360 nan 0.000 0.459 117 P HA 0.213 nan 4.420 nan 0.000 0.287 117 P C -2.540 174.882 177.300 0.203 0.000 1.307 117 P CA -1.637 61.626 63.100 0.272 0.000 0.777 117 P CB 0.599 32.397 31.700 0.165 0.000 0.883 118 P HA 0.015 nan 4.420 nan 0.000 0.266 118 P C 0.279 177.620 177.300 0.067 0.000 1.215 118 P CA 0.190 63.348 63.100 0.097 0.000 0.763 118 P CB 0.574 32.312 31.700 0.063 0.000 0.806 119 E N 2.960 123.188 120.200 0.046 0.000 2.918 119 E HA 0.021 4.371 4.350 0.000 0.000 0.232 119 E C 0.880 177.492 176.600 0.021 0.000 1.073 119 E CA 0.875 57.294 56.400 0.032 0.000 0.949 119 E CB -1.105 28.608 29.700 0.022 0.000 0.937 119 E HN 0.833 nan 8.360 nan 0.000 0.536 120 G N 4.129 112.940 108.800 0.018 0.000 2.147 120 G HA2 -0.132 3.828 3.960 0.000 0.000 0.128 120 G HA3 -0.132 3.828 3.960 0.000 0.000 0.128 120 G C -0.104 174.786 174.900 -0.017 0.000 1.026 120 G CA -0.187 44.914 45.100 0.002 0.000 0.693 120 G HN 0.514 nan 8.290 nan 0.000 0.499 121 I N 0.133 120.699 120.570 -0.006 0.000 2.841 121 I HA 0.549 4.719 4.170 0.000 0.000 0.298 121 I C -0.686 175.441 176.117 0.016 0.000 1.304 121 I CA -0.793 60.475 61.300 -0.053 0.000 1.019 121 I CB 2.671 40.602 38.000 -0.115 0.000 1.282 121 I HN 0.023 nan 8.210 nan 0.000 0.432 122 T N 4.411 118.940 114.554 -0.041 0.000 2.886 122 T HA 0.571 4.921 4.350 0.000 0.000 0.292 122 T C -0.822 173.920 174.700 0.070 0.000 1.012 122 T CA -0.409 61.753 62.100 0.104 0.000 0.982 122 T CB 0.987 69.872 68.868 0.029 0.000 1.018 122 T HN 0.076 nan 8.240 nan 0.000 0.451 123 F N 2.114 122.034 119.950 -0.051 0.000 2.396 123 F HA 0.488 5.015 4.527 0.000 0.000 0.343 123 F C 1.023 176.803 175.800 -0.032 0.000 1.104 123 F CA -0.973 57.004 58.000 -0.038 0.000 1.161 123 F CB 0.724 39.710 39.000 -0.024 0.000 1.146 123 F HN 0.287 nan 8.300 nan 0.000 0.522 124 E N 1.778 122.061 120.200 0.139 0.000 2.199 124 E HA 0.444 4.794 4.350 0.000 0.000 0.269 124 E C -0.974 175.678 176.600 0.086 0.000 0.899 124 E CA -0.522 55.930 56.400 0.086 0.000 0.772 124 E CB 2.695 32.424 29.700 0.049 0.000 1.155 124 E HN 0.321 nan 8.360 nan 0.000 0.408 125 V N 4.326 124.281 119.914 0.068 0.000 2.446 125 V HA 0.155 4.275 4.120 0.000 0.000 0.257 125 V C -1.875 174.244 176.094 0.043 0.000 1.036 125 V CA -0.997 61.337 62.300 0.056 0.000 1.196 125 V CB 0.674 32.525 31.823 0.047 0.000 1.446 125 V HN 0.445 nan 8.190 nan 0.000 0.558 126 P HA 0.248 nan 4.420 nan 0.000 0.261 126 P C 0.021 177.340 177.300 0.031 0.000 1.650 126 P CA 0.615 63.737 63.100 0.038 0.000 0.846 126 P CB 0.295 32.020 31.700 0.043 0.000 1.758 127 E N -0.422 119.796 120.200 0.029 0.000 2.633 127 E HA 0.002 4.352 4.350 0.000 0.000 0.304 127 E C -2.676 173.940 176.600 0.026 0.000 1.242 127 E CA -0.803 55.612 56.400 0.024 0.000 1.177 127 E CB 0.247 29.960 29.700 0.022 0.000 1.182 127 E HN -0.041 nan 8.360 nan 0.000 0.394 128 P HA -0.032 nan 4.420 nan 0.000 0.235 128 P C 0.562 177.881 177.300 0.032 0.000 1.177 128 P CA 0.945 64.060 63.100 0.025 0.000 0.785 128 P CB 0.132 31.845 31.700 0.020 0.000 0.885 129 T N -2.695 111.876 114.554 0.028 0.000 3.313 129 T HA 0.420 4.770 4.350 0.000 0.000 0.263 129 T C 0.133 174.849 174.700 0.027 0.000 0.983 129 T CA -0.632 61.485 62.100 0.029 0.000 0.963 129 T CB -0.053 68.823 68.868 0.015 0.000 1.141 129 T HN -0.060 nan 8.240 nan 0.000 0.526 130 R N 0.561 121.083 120.500 0.035 0.000 2.979 130 R HA 0.464 4.804 4.340 0.000 0.000 0.245 130 R C -2.574 173.753 176.300 0.045 0.000 1.104 130 R CA -0.308 55.815 56.100 0.038 0.000 1.056 130 R CB 1.709 32.027 30.300 0.031 0.000 1.265 130 R HN 0.232 nan 8.270 nan 0.000 0.470 131 V N 4.529 124.473 119.914 0.049 0.000 2.932 131 V HA 0.630 4.750 4.120 0.000 0.000 0.307 131 V C -0.839 175.283 176.094 0.046 0.000 1.147 131 V CA -0.881 61.453 62.300 0.057 0.000 0.951 131 V CB 2.371 34.239 31.823 0.075 0.000 1.031 131 V HN 0.857 nan 8.190 nan 0.000 0.426 132 R N 2.532 123.057 120.500 0.042 0.000 2.837 132 R HA 0.958 5.298 4.340 0.000 0.000 0.271 132 R C -2.011 174.269 176.300 -0.032 0.000 0.993 132 R CA -0.861 55.249 56.100 0.017 0.000 0.931 132 R CB 2.340 32.665 30.300 0.041 0.000 1.206 132 R HN 0.328 nan 8.270 nan 0.000 0.474 133 V N 1.296 121.150 119.914 -0.099 0.000 2.656 133 V HA 0.469 4.589 4.120 0.000 0.000 0.307 133 V C -0.613 175.362 176.094 -0.197 0.000 1.051 133 V CA -0.612 61.551 62.300 -0.227 0.000 0.893 133 V CB 2.278 33.833 31.823 -0.447 0.000 0.999 133 V HN 0.938 nan 8.190 nan 0.000 0.426 134 S N 2.066 117.605 115.700 -0.268 0.000 2.621 134 S HA 0.976 5.446 4.470 0.000 0.000 0.302 134 S C 0.137 174.567 174.600 -0.283 0.000 1.093 134 S CA -0.296 57.696 58.200 -0.347 0.000 1.017 134 S CB 1.996 64.700 63.200 -0.827 0.000 1.077 134 S HN 1.258 nan 8.310 nan 0.000 0.517 135 G N -0.277 108.403 108.800 -0.201 0.000 2.523 135 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 135 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 135 G C -0.029 174.855 174.900 -0.027 0.000 1.450 135 G CA -0.816 44.216 45.100 -0.112 0.000 0.790 135 G HN 0.571 nan 8.290 nan 0.000 0.496 136 I N -0.430 120.135 120.570 -0.009 0.000 2.270 136 I HA -0.008 4.162 4.170 0.000 0.000 0.239 136 I C 2.303 178.431 176.117 0.019 0.000 1.080 136 I CA 0.688 62.002 61.300 0.022 0.000 1.383 136 I CB -0.213 37.797 38.000 0.017 0.000 1.097 136 I HN 0.627 nan 8.210 nan 0.000 0.420 137 D N 1.253 121.656 120.400 0.005 0.000 2.207 137 D HA -0.317 4.323 4.640 0.000 0.000 0.262 137 D C 1.560 177.864 176.300 0.008 0.000 1.356 137 D CA 2.772 56.775 54.000 0.004 0.000 1.126 137 D CB 0.306 41.104 40.800 -0.003 0.000 1.921 137 D HN 0.223 nan 8.370 nan 0.000 0.634 138 K N -1.990 118.412 120.400 0.003 0.000 2.866 138 K HA -0.153 4.167 4.320 0.000 0.000 0.277 138 K C 1.366 177.968 176.600 0.003 0.000 2.969 138 K CA 1.276 57.567 56.287 0.007 0.000 1.556 138 K CB -1.333 31.172 32.500 0.008 0.000 3.184 138 K HN 0.188 nan 8.250 nan 0.000 0.294 139 Q N 1.772 121.574 119.800 0.003 0.000 2.297 139 Q HA 0.100 4.440 4.340 0.000 0.000 0.204 139 Q C 1.558 177.559 176.000 0.001 0.000 0.962 139 Q CA 1.970 57.775 55.803 0.003 0.000 0.879 139 Q CB -0.071 28.669 28.738 0.004 0.000 0.947 139 Q HN 0.445 nan 8.270 nan 0.000 0.462 140 K N -0.147 120.251 120.400 -0.004 0.000 2.365 140 K HA 0.001 4.321 4.320 0.000 0.000 0.199 140 K C 1.374 177.958 176.600 -0.026 0.000 1.045 140 K CA 0.668 56.949 56.287 -0.011 0.000 0.962 140 K CB 0.180 32.673 32.500 -0.012 0.000 0.759 140 K HN 0.194 nan 8.250 nan 0.000 0.469 141 V N -0.205 119.693 119.914 -0.025 0.000 2.326 141 V HA -0.023 4.097 4.120 0.000 0.000 0.238 141 V C 2.191 178.277 176.094 -0.013 0.000 1.038 141 V CA 1.837 64.112 62.300 -0.043 0.000 1.032 141 V CB -0.268 31.534 31.823 -0.036 0.000 0.675 141 V HN 0.548 nan 8.190 nan 0.000 0.467 142 G N -0.679 108.130 108.800 0.015 0.000 2.513 142 G HA2 -0.436 3.524 3.960 0.000 0.000 0.219 142 G HA3 -0.436 3.524 3.960 0.000 0.000 0.219 142 G C 1.455 176.388 174.900 0.055 0.000 1.160 142 G CA 1.572 46.702 45.100 0.049 0.000 0.767 142 G HN 0.504 nan 8.290 nan 0.000 0.571 143 Q N 0.429 120.245 119.800 0.028 0.000 2.014 143 Q HA -0.112 4.228 4.340 0.000 0.000 0.207 143 Q C 2.654 178.667 176.000 0.023 0.000 0.993 143 Q CA 2.226 58.045 55.803 0.027 0.000 0.850 143 Q CB -0.872 27.875 28.738 0.015 0.000 0.916 143 Q HN 0.281 nan 8.270 nan 0.000 0.417 144 V N 0.888 120.799 119.914 -0.006 0.000 2.469 144 V HA -0.280 3.840 4.120 0.000 0.000 0.251 144 V C 2.286 178.362 176.094 -0.030 0.000 1.064 144 V CA 1.820 64.103 62.300 -0.029 0.000 1.066 144 V CB -1.352 30.408 31.823 -0.105 0.000 0.667 144 V HN 0.533 nan 8.190 nan 0.000 0.461 145 A N -0.120 122.692 122.820 -0.013 0.000 1.897 145 A HA 0.015 4.335 4.320 0.000 0.000 0.215 145 A C 2.457 180.044 177.584 0.005 0.000 1.181 145 A CA 1.710 53.744 52.037 -0.006 0.000 0.620 145 A CB -0.753 18.303 19.000 0.094 0.000 0.821 145 A HN 0.537 nan 8.150 nan 0.000 0.443 146 A N 0.660 123.536 122.820 0.093 0.000 1.873 146 A HA -0.269 4.051 4.320 0.000 0.000 0.218 146 A C 1.836 179.445 177.584 0.041 0.000 1.193 146 A CA 1.852 53.955 52.037 0.110 0.000 0.629 146 A CB -1.045 18.022 19.000 0.113 0.000 0.826 146 A HN 0.714 nan 8.150 nan 0.000 0.447 147 N N -0.659 118.063 118.700 0.036 0.000 2.519 147 N HA -0.064 4.676 4.740 0.000 0.000 0.186 147 N C 1.216 176.748 175.510 0.037 0.000 1.062 147 N CA 0.571 53.642 53.050 0.035 0.000 0.910 147 N CB -0.038 38.473 38.487 0.040 0.000 0.958 147 N HN 0.397 nan 8.380 nan 0.000 0.445 148 I N 0.636 121.216 120.570 0.016 0.000 2.522 148 I HA -0.095 4.075 4.170 0.000 0.000 0.240 148 I C 2.384 178.493 176.117 -0.013 0.000 1.078 148 I CA 0.718 62.032 61.300 0.024 0.000 1.422 148 I CB -1.040 36.973 38.000 0.021 0.000 1.188 148 I HN 0.050 nan 8.210 nan 0.000 0.442 149 R N 1.764 122.205 120.500 -0.099 0.000 2.154 149 R HA -0.213 4.127 4.340 0.000 0.000 0.248 149 R C 2.169 178.438 176.300 -0.051 0.000 1.155 149 R CA 1.826 57.841 56.100 -0.142 0.000 0.979 149 R CB -0.195 29.902 30.300 -0.338 0.000 0.869 149 R HN 0.334 nan 8.270 nan 0.000 0.452 150 A N 1.775 124.587 122.820 -0.013 0.000 1.892 150 A HA -0.197 4.123 4.320 0.000 0.000 0.218 150 A C 2.043 179.665 177.584 0.063 0.000 1.188 150 A CA 1.729 53.781 52.037 0.025 0.000 0.631 150 A CB -0.537 18.483 19.000 0.033 0.000 0.822 150 A HN 0.354 nan 8.150 nan 0.000 0.447 151 I N -1.164 119.456 120.570 0.084 0.000 2.121 151 I HA -0.212 3.958 4.170 0.000 0.000 0.243 151 I C 1.154 177.419 176.117 0.246 0.000 1.047 151 I CA 1.544 62.946 61.300 0.169 0.000 1.308 151 I CB -1.104 36.993 38.000 0.163 0.000 1.015 151 I HN 0.195 nan 8.210 nan 0.000 0.410 152 R N 1.933 122.508 120.500 0.124 0.000 2.585 152 R HA 0.116 4.456 4.340 0.000 0.000 0.278 152 R C -0.193 176.130 176.300 0.038 0.000 1.663 152 R CA -0.693 55.463 56.100 0.093 0.000 1.592 152 R CB 0.829 31.136 30.300 0.012 0.000 1.200 152 R HN 0.300 nan 8.270 nan 0.000 0.611 153 K N 1.806 122.226 120.400 0.033 0.000 2.570 153 K HA -0.062 4.258 4.320 0.000 0.000 0.274 153 K C -2.094 174.434 176.600 -0.121 0.000 0.967 153 K CA -0.083 56.182 56.287 -0.036 0.000 0.963 153 K CB -0.384 32.113 32.500 -0.005 0.000 0.883 153 K HN 0.142 nan 8.250 nan 0.000 0.519 154 P HA -0.068 nan 4.420 nan 0.000 0.341 154 P C 0.482 177.650 177.300 -0.218 0.000 1.407 154 P CA -0.193 62.615 63.100 -0.488 0.000 0.837 154 P CB -0.041 31.290 31.700 -0.614 0.000 2.024 155 S N -0.632 114.966 115.700 -0.170 0.000 3.303 155 S HA -0.191 4.279 4.470 0.000 0.000 0.532 155 S C 0.393 174.975 174.600 -0.030 0.000 1.807 155 S CA 2.838 60.990 58.200 -0.080 0.000 3.583 155 S CB -1.748 61.387 63.200 -0.108 0.000 2.082 155 S HN 1.228 nan 8.310 nan 0.000 1.206 156 A N -2.179 120.624 122.820 -0.030 0.000 3.364 156 A HA 0.108 4.428 4.320 0.000 0.000 0.262 156 A C 0.274 177.910 177.584 0.086 0.000 1.301 156 A CA 0.891 52.946 52.037 0.030 0.000 0.745 156 A CB -2.348 16.677 19.000 0.043 0.000 1.039 156 A HN 2.201 nan 8.150 nan 0.000 0.428 157 Y N 1.430 121.658 120.300 -0.119 0.000 2.933 157 Y HA -0.239 4.311 4.550 0.000 0.000 0.217 157 Y C 0.854 176.757 175.900 0.005 0.000 1.119 157 Y CA 2.115 60.161 58.100 -0.090 0.000 0.949 157 Y CB -1.996 36.467 38.460 0.005 0.000 1.159 157 Y HN 1.311 nan 8.280 nan 0.000 0.511 158 H N -1.438 117.695 119.070 0.105 0.000 4.403 158 H HA -0.144 4.412 4.556 0.000 0.000 0.255 158 H C 0.963 176.306 175.328 0.024 0.000 0.565 158 H CA 1.467 57.544 56.048 0.047 0.000 0.698 158 H CB -0.447 29.288 29.762 -0.045 0.000 1.053 158 H HN 0.534 nan 8.280 nan 0.000 0.299 159 E N 0.083 120.385 120.200 0.170 0.000 3.011 159 E HA -0.151 4.199 4.350 0.000 0.000 0.232 159 E C -0.577 176.024 176.600 0.001 0.000 1.099 159 E CA 1.378 57.794 56.400 0.027 0.000 1.808 159 E CB -1.002 28.685 29.700 -0.022 0.000 1.780 159 E HN 0.557 nan 8.360 nan 0.000 0.553 160 K N 2.021 122.361 120.400 -0.100 0.000 2.256 160 K HA 0.420 4.740 4.320 0.000 0.000 0.255 160 K C 1.204 177.831 176.600 0.045 0.000 1.012 160 K CA 1.080 57.218 56.287 -0.249 0.000 0.841 160 K CB -0.634 31.742 32.500 -0.207 0.000 1.025 160 K HN 1.156 nan 8.250 nan 0.000 0.527 161 G N -0.833 108.012 108.800 0.075 0.000 2.396 161 G HA2 -0.058 3.902 3.960 0.000 0.000 0.254 161 G HA3 -0.058 3.902 3.960 0.000 0.000 0.254 161 G C -1.145 173.888 174.900 0.222 0.000 1.248 161 G CA -0.660 44.525 45.100 0.142 0.000 1.033 161 G HN 0.456 nan 8.290 nan 0.000 0.502 162 I N 0.430 121.047 120.570 0.079 0.000 2.548 162 I HA 0.481 4.651 4.170 0.000 0.000 0.287 162 I C -0.977 175.145 176.117 0.009 0.000 1.103 162 I CA -0.688 60.689 61.300 0.127 0.000 1.049 162 I CB 1.952 39.960 38.000 0.013 0.000 1.232 162 I HN 0.511 nan 8.210 nan 0.000 0.429 163 Y N 4.207 124.479 120.300 -0.047 0.000 2.650 163 Y HA 0.463 5.013 4.550 0.000 0.000 0.331 163 Y C 0.107 175.971 175.900 -0.059 0.000 1.082 163 Y CA -0.688 57.403 58.100 -0.016 0.000 1.171 163 Y CB 0.751 39.241 38.460 0.050 0.000 1.326 163 Y HN 0.358 nan 8.280 nan 0.000 0.513 164 Y N -0.253 120.159 120.300 0.187 0.000 2.254 164 Y HA 0.402 4.952 4.550 0.000 0.000 0.274 164 Y C 1.544 177.503 175.900 0.099 0.000 1.093 164 Y CA 1.329 59.494 58.100 0.109 0.000 1.105 164 Y CB -0.041 38.462 38.460 0.072 0.000 1.041 164 Y HN 0.592 nan 8.280 nan 0.000 0.489 165 A N -0.901 122.104 122.820 0.307 0.000 2.577 165 A HA 0.348 4.668 4.320 0.000 0.000 0.195 165 A C 0.713 178.386 177.584 0.147 0.000 1.407 165 A CA 0.312 52.450 52.037 0.169 0.000 1.056 165 A CB -1.001 18.074 19.000 0.126 0.000 1.165 165 A HN 0.341 nan 8.150 nan 0.000 0.472 166 G N 0.102 109.024 108.800 0.203 0.000 2.537 166 G HA2 0.503 4.463 3.960 0.000 0.000 0.273 166 G HA3 0.503 4.463 3.960 0.000 0.000 0.273 166 G C -0.273 174.737 174.900 0.184 0.000 1.189 166 G CA -0.264 44.928 45.100 0.154 0.000 0.881 166 G HN 0.390 nan 8.290 nan 0.000 0.535 167 E N 0.652 120.936 120.200 0.141 0.000 2.248 167 E HA 0.307 4.657 4.350 0.000 0.000 0.272 167 E C -1.484 175.234 176.600 0.197 0.000 1.008 167 E CA -1.243 55.243 56.400 0.145 0.000 0.856 167 E CB 1.081 30.833 29.700 0.086 0.000 1.120 167 E HN 0.439 nan 8.360 nan 0.000 0.397 168 P HA 0.133 nan 4.420 nan 0.000 0.293 168 P C -1.002 176.459 177.300 0.268 0.000 1.298 168 P CA -0.384 62.911 63.100 0.325 0.000 0.757 168 P CB 0.615 32.575 31.700 0.432 0.000 1.262 169 V N 0.981 121.093 119.914 0.330 0.000 2.567 169 V HA 0.181 4.301 4.120 0.000 0.000 0.298 169 V C 1.616 177.918 176.094 0.346 0.000 1.047 169 V CA -0.812 61.627 62.300 0.232 0.000 0.880 169 V CB 1.409 33.294 31.823 0.102 0.000 1.009 169 V HN 0.663 nan 8.190 nan 0.000 0.429 170 R N 5.495 126.272 120.500 0.461 0.000 2.113 170 R HA 0.052 4.392 4.340 0.000 0.000 0.231 170 R C 0.484 177.046 176.300 0.437 0.000 1.129 170 R CA 2.315 58.753 56.100 0.563 0.000 0.915 170 R CB -0.970 29.443 30.300 0.187 0.000 0.837 170 R HN 1.424 nan 8.270 nan 0.000 0.430 171 L N 0.000 121.436 121.223 0.354 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502