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 2wh2_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 0.000 177.300 177.300 -0.001 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 12 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 13 K N 0.390 120.790 120.400 -0.000 0.000 3.510 13 K HA -0.033 4.287 4.320 0.000 0.000 0.873 13 K C 0.342 176.942 176.600 0.001 0.000 2.131 13 K CA 1.022 57.309 56.287 0.001 0.000 1.393 13 K CB -1.321 31.180 32.500 0.002 0.000 2.631 13 K HN 0.475 nan 8.250 nan 0.000 0.210 14 G N 1.326 110.127 108.800 0.002 0.000 2.789 14 G HA2 0.419 4.379 3.960 0.000 0.000 0.281 14 G HA3 0.419 4.379 3.960 0.000 0.000 0.281 14 G C 0.200 175.100 174.900 0.001 0.000 0.708 14 G CA 0.397 45.498 45.100 0.001 0.000 2.067 14 G HN 0.885 nan 8.290 nan 0.000 0.554 15 V N -1.167 118.747 119.914 -0.001 0.000 2.686 15 V HA 0.735 4.855 4.120 0.000 0.000 0.306 15 V C -0.250 175.842 176.094 -0.004 0.000 1.065 15 V CA -1.073 61.225 62.300 -0.002 0.000 0.894 15 V CB 1.911 33.733 31.823 -0.002 0.000 1.004 15 V HN 0.167 nan 8.190 nan 0.000 0.424 16 S N 3.464 119.161 115.700 -0.005 0.000 2.422 16 S HA 0.523 4.993 4.470 0.000 0.000 0.308 16 S C 0.011 174.607 174.600 -0.007 0.000 1.097 16 S CA -0.504 57.693 58.200 -0.006 0.000 1.099 16 S CB 1.318 64.515 63.200 -0.005 0.000 0.976 16 S HN 0.836 nan 8.310 nan 0.000 0.471 17 V N 4.271 124.180 119.914 -0.008 0.000 2.162 17 V HA 0.159 4.279 4.120 0.000 0.000 0.255 17 V C 0.752 176.840 176.094 -0.011 0.000 1.304 17 V CA -0.572 61.721 62.300 -0.011 0.000 1.198 17 V CB -0.640 31.176 31.823 -0.012 0.000 1.333 17 V HN 0.722 nan 8.190 nan 0.000 0.493 18 E N 1.946 122.140 120.200 -0.010 0.000 2.461 18 E HA 0.110 4.460 4.350 0.000 0.000 0.263 18 E C -0.128 176.465 176.600 -0.012 0.000 1.143 18 E CA 0.259 56.653 56.400 -0.010 0.000 0.994 18 E CB 1.640 31.334 29.700 -0.010 0.000 0.973 18 E HN 0.365 nan 8.360 nan 0.000 0.457 19 V N 1.432 121.340 119.914 -0.011 0.000 2.939 19 V HA 0.225 4.345 4.120 0.000 0.000 0.320 19 V C 0.360 176.447 176.094 -0.011 0.000 1.101 19 V CA -0.229 62.063 62.300 -0.013 0.000 1.345 19 V CB 0.630 32.444 31.823 -0.014 0.000 1.079 19 V HN 0.718 nan 8.190 nan 0.000 0.549 20 A N 2.730 125.544 122.820 -0.010 0.000 2.495 20 A HA 0.646 4.966 4.320 0.000 0.000 0.260 20 A C -0.789 176.790 177.584 -0.009 0.000 1.608 20 A CA -0.330 51.702 52.037 -0.009 0.000 0.834 20 A CB -0.489 18.506 19.000 -0.008 0.000 1.526 20 A HN 0.462 nan 8.150 nan 0.000 0.578 21 P HA -0.089 nan 4.420 nan 0.000 0.212 21 P C 1.153 178.448 177.300 -0.009 0.000 1.178 21 P CA 2.400 65.496 63.100 -0.007 0.000 0.915 21 P CB -0.008 31.689 31.700 -0.005 0.000 0.788 22 G N -3.074 105.721 108.800 -0.008 0.000 2.945 22 G HA2 0.021 3.981 3.960 0.000 0.000 0.225 22 G HA3 0.021 3.981 3.960 0.000 0.000 0.225 22 G C 0.228 175.121 174.900 -0.010 0.000 1.046 22 G CA -0.223 44.872 45.100 -0.009 0.000 0.842 22 G HN 0.043 nan 8.290 nan 0.000 0.543 23 R N 1.150 121.644 120.500 -0.010 0.000 2.491 23 R HA 0.321 4.661 4.340 0.000 0.000 0.283 23 R C 0.480 176.773 176.300 -0.012 0.000 1.072 23 R CA 0.003 56.097 56.100 -0.010 0.000 1.048 23 R CB 1.133 31.427 30.300 -0.009 0.000 0.983 23 R HN 0.405 nan 8.270 nan 0.000 0.450 24 V N -1.790 118.116 119.914 -0.013 0.000 3.399 24 V HA 0.118 4.238 4.120 0.000 0.000 0.357 24 V C 0.215 176.302 176.094 -0.013 0.000 1.480 24 V CA -0.876 61.416 62.300 -0.014 0.000 1.263 24 V CB -0.353 31.460 31.823 -0.017 0.000 1.103 24 V HN 0.751 nan 8.190 nan 0.000 0.533 25 K N 0.732 121.124 120.400 -0.012 0.000 2.539 25 K HA 0.149 4.469 4.320 0.000 0.000 0.271 25 K C -0.435 176.158 176.600 -0.011 0.000 1.004 25 K CA 0.514 56.794 56.287 -0.012 0.000 1.117 25 K CB 0.300 32.794 32.500 -0.011 0.000 0.815 25 K HN 0.293 nan 8.250 nan 0.000 0.481 26 V N 2.945 122.852 119.914 -0.011 0.000 2.680 26 V HA 0.316 4.436 4.120 0.000 0.000 0.309 26 V C -0.256 175.832 176.094 -0.009 0.000 1.052 26 V CA -0.967 61.327 62.300 -0.010 0.000 0.908 26 V CB 1.804 33.621 31.823 -0.009 0.000 1.001 26 V HN 0.730 nan 8.190 nan 0.000 0.431 27 K N 2.014 122.410 120.400 -0.007 0.000 2.207 27 K HA 0.847 5.167 4.320 0.000 0.000 0.255 27 K C -0.006 176.593 176.600 -0.002 0.000 0.941 27 K CA -0.480 55.804 56.287 -0.005 0.000 0.825 27 K CB 2.374 34.871 32.500 -0.005 0.000 1.119 27 K HN 0.954 nan 8.250 nan 0.000 0.430 28 G N 1.011 109.811 108.800 -0.000 0.000 2.663 28 G HA2 0.262 4.222 3.960 0.000 0.000 0.299 28 G HA3 0.262 4.222 3.960 0.000 0.000 0.299 28 G C -2.452 172.453 174.900 0.008 0.000 1.372 28 G CA -1.035 44.068 45.100 0.005 0.000 0.781 28 G HN 0.235 nan 8.290 nan 0.000 0.491 29 P HA -0.183 nan 4.420 nan 0.000 0.221 29 P C 1.281 178.593 177.300 0.021 0.000 1.151 29 P CA 1.679 64.791 63.100 0.019 0.000 0.843 29 P CB 0.277 31.993 31.700 0.026 0.000 0.778 30 K N -2.695 117.716 120.400 0.018 0.000 2.309 30 K HA 0.373 4.693 4.320 0.000 0.000 0.210 30 K C 1.155 177.751 176.600 -0.008 0.000 1.114 30 K CA 0.755 57.047 56.287 0.009 0.000 0.912 30 K CB 0.368 32.872 32.500 0.008 0.000 1.198 30 K HN 0.091 nan 8.250 nan 0.000 0.471 31 G N 0.261 109.053 108.800 -0.013 0.000 2.600 31 G HA2 0.203 4.163 3.960 0.000 0.000 0.293 31 G HA3 0.203 4.163 3.960 0.000 0.000 0.293 31 G C -1.868 173.022 174.900 -0.016 0.000 1.408 31 G CA -0.583 44.506 45.100 -0.018 0.000 0.782 31 G HN 0.054 nan 8.290 nan 0.000 0.482 32 E N -0.468 119.722 120.200 -0.017 0.000 2.283 32 E HA 0.549 4.899 4.350 0.000 0.000 0.278 32 E C -0.883 175.706 176.600 -0.019 0.000 1.027 32 E CA -0.452 55.939 56.400 -0.015 0.000 0.843 32 E CB 0.956 30.649 29.700 -0.013 0.000 1.062 32 E HN 0.284 nan 8.360 nan 0.000 0.401 33 L N 4.711 125.924 121.223 -0.017 0.000 2.427 33 L HA 0.308 4.648 4.340 0.000 0.000 0.264 33 L C -0.449 176.411 176.870 -0.016 0.000 0.989 33 L CA -0.544 54.285 54.840 -0.019 0.000 0.865 33 L CB 1.627 43.673 42.059 -0.021 0.000 1.209 33 L HN 0.590 nan 8.230 nan 0.000 0.430 34 E N 2.337 122.528 120.200 -0.016 0.000 2.390 34 E HA 0.289 4.639 4.350 0.000 0.000 0.261 34 E C -0.657 175.935 176.600 -0.014 0.000 1.076 34 E CA -0.400 55.992 56.400 -0.014 0.000 0.905 34 E CB 2.027 31.720 29.700 -0.012 0.000 0.984 34 E HN 0.208 nan 8.360 nan 0.000 0.427 35 V N 3.689 123.595 119.914 -0.013 0.000 2.383 35 V HA 0.140 4.260 4.120 0.000 0.000 0.261 35 V C -2.267 173.821 176.094 -0.011 0.000 0.987 35 V CA -1.532 60.761 62.300 -0.012 0.000 0.853 35 V CB 0.738 32.553 31.823 -0.014 0.000 1.095 35 V HN 0.600 nan 8.190 nan 0.000 0.461 36 P HA -0.077 nan 4.420 nan 0.000 0.212 36 P C 0.002 177.299 177.300 -0.006 0.000 0.974 36 P CA 0.866 63.962 63.100 -0.007 0.000 1.226 36 P CB 0.269 31.966 31.700 -0.005 0.000 1.258 37 V N 2.966 122.875 119.914 -0.008 0.000 2.567 37 V HA 0.143 4.263 4.120 0.000 0.000 0.289 37 V C 1.141 177.232 176.094 -0.005 0.000 1.049 37 V CA -0.392 61.903 62.300 -0.009 0.000 0.969 37 V CB 1.582 33.395 31.823 -0.016 0.000 0.995 37 V HN 0.452 nan 8.190 nan 0.000 0.471 38 S N 5.770 121.469 115.700 -0.001 0.000 2.481 38 S HA 0.173 4.643 4.470 0.000 0.000 0.282 38 S C -2.175 172.425 174.600 -0.000 0.000 1.243 38 S CA -0.939 57.264 58.200 0.005 0.000 1.078 38 S CB 0.220 63.430 63.200 0.017 0.000 0.916 38 S HN 0.582 nan 8.310 nan 0.000 0.495 39 P HA 0.145 nan 4.420 nan 0.000 0.248 39 P C -0.770 176.525 177.300 -0.007 0.000 1.550 39 P CA 0.515 63.612 63.100 -0.006 0.000 1.252 39 P CB -0.054 31.645 31.700 -0.002 0.000 1.869 40 E N 2.365 122.556 120.200 -0.016 0.000 2.287 40 E HA 0.316 4.666 4.350 0.000 0.000 0.274 40 E C 0.541 177.109 176.600 -0.054 0.000 0.896 40 E CA -0.591 55.790 56.400 -0.032 0.000 0.788 40 E CB 1.607 31.299 29.700 -0.014 0.000 1.244 40 E HN 0.068 nan 8.360 nan 0.000 0.408 41 M N 0.154 119.711 119.600 -0.072 0.000 2.887 41 M HA -0.264 4.216 4.480 0.000 0.000 0.175 41 M C 0.263 176.535 176.300 -0.046 0.000 0.655 41 M CA 1.652 56.909 55.300 -0.070 0.000 0.669 41 M CB -1.597 30.959 32.600 -0.073 0.000 2.420 41 M HN 0.794 nan 8.290 nan 0.000 0.273 42 R N 0.035 120.510 120.500 -0.041 0.000 1.198 42 R HA 0.064 4.404 4.340 0.000 0.000 0.414 42 R C -1.157 175.122 176.300 -0.035 0.000 1.352 42 R CA 0.896 56.976 56.100 -0.033 0.000 1.314 42 R CB -0.346 29.938 30.300 -0.026 0.000 3.677 42 R HN 1.226 nan 8.270 nan 0.000 0.487 43 V N 2.273 122.166 119.914 -0.035 0.000 2.697 43 V HA 0.636 4.756 4.120 0.000 0.000 0.296 43 V C -0.099 175.977 176.094 -0.029 0.000 1.140 43 V CA -0.851 61.428 62.300 -0.035 0.000 0.921 43 V CB 1.822 33.614 31.823 -0.050 0.000 1.036 43 V HN 0.493 nan 8.190 nan 0.000 0.438 44 V N 4.136 124.037 119.914 -0.022 0.000 3.503 44 V HA 0.347 4.467 4.120 0.000 0.000 0.294 44 V C 1.678 177.761 176.094 -0.017 0.000 1.102 44 V CA 0.127 62.416 62.300 -0.018 0.000 0.979 44 V CB 1.664 33.479 31.823 -0.014 0.000 1.240 44 V HN 0.793 nan 8.190 nan 0.000 0.444 45 V N 0.121 120.027 119.914 -0.014 0.000 2.982 45 V HA -0.153 3.967 4.120 0.000 0.000 0.265 45 V C 1.096 177.184 176.094 -0.011 0.000 1.122 45 V CA 1.150 63.442 62.300 -0.012 0.000 1.143 45 V CB -2.061 29.756 31.823 -0.010 0.000 0.726 45 V HN 1.098 nan 8.190 nan 0.000 0.507 46 E N 1.666 121.859 120.200 -0.011 0.000 2.032 46 E HA -0.258 4.092 4.350 0.000 0.000 0.352 46 E C 0.179 176.774 176.600 -0.008 0.000 0.649 46 E CA 0.980 57.374 56.400 -0.010 0.000 1.307 46 E CB -0.720 28.973 29.700 -0.011 0.000 0.491 46 E HN 0.709 nan 8.360 nan 0.000 0.414 47 E N 1.017 121.214 120.200 -0.006 0.000 9.220 47 E HA -0.179 4.171 4.350 0.000 0.000 0.468 47 E C 0.817 177.415 176.600 -0.005 0.000 1.430 47 E CA 0.605 57.002 56.400 -0.005 0.000 2.492 47 E CB -1.143 28.554 29.700 -0.004 0.000 1.039 47 E HN 0.777 nan 8.360 nan 0.000 0.325 48 G N -0.380 108.418 108.800 -0.004 0.000 2.708 48 G HA2 0.182 4.142 3.960 0.000 0.000 0.210 48 G HA3 0.182 4.142 3.960 0.000 0.000 0.210 48 G C 0.533 175.430 174.900 -0.004 0.000 1.141 48 G CA 1.257 46.355 45.100 -0.003 0.000 0.788 48 G HN 0.628 nan 8.290 nan 0.000 0.531 49 V N -3.871 116.040 119.914 -0.005 0.000 3.069 49 V HA 0.799 4.919 4.120 0.000 0.000 0.312 49 V C -0.727 175.362 176.094 -0.010 0.000 1.369 49 V CA -1.162 61.134 62.300 -0.006 0.000 1.047 49 V CB 1.694 33.515 31.823 -0.005 0.000 1.098 49 V HN -0.147 nan 8.190 nan 0.000 0.473 50 V N 0.777 120.683 119.914 -0.012 0.000 2.604 50 V HA 0.694 4.814 4.120 0.000 0.000 0.305 50 V C -0.116 175.964 176.094 -0.023 0.000 1.043 50 V CA -0.577 61.712 62.300 -0.019 0.000 0.888 50 V CB 1.540 33.349 31.823 -0.023 0.000 0.995 50 V HN 0.964 nan 8.190 nan 0.000 0.429 51 R N 2.388 122.872 120.500 -0.028 0.000 2.875 51 R HA 0.938 5.278 4.340 0.000 0.000 0.251 51 R C -1.582 174.682 176.300 -0.060 0.000 1.123 51 R CA -0.954 55.127 56.100 -0.031 0.000 1.064 51 R CB 2.148 32.438 30.300 -0.017 0.000 1.205 51 R HN 0.434 nan 8.270 nan 0.000 0.503 52 V N 1.518 121.384 119.914 -0.081 0.000 2.671 52 V HA 0.180 4.300 4.120 0.000 0.000 0.292 52 V C -1.046 174.976 176.094 -0.120 0.000 1.115 52 V CA -0.687 61.519 62.300 -0.157 0.000 0.918 52 V CB 1.610 33.249 31.823 -0.308 0.000 1.036 52 V HN 0.750 nan 8.190 nan 0.000 0.445 53 E N 4.038 124.216 120.200 -0.037 0.000 2.281 53 E HA 0.893 5.243 4.350 0.000 0.000 0.257 53 E C -0.415 176.238 176.600 0.089 0.000 0.971 53 E CA -1.067 55.371 56.400 0.062 0.000 0.839 53 E CB 2.329 32.046 29.700 0.028 0.000 1.238 53 E HN 0.732 nan 8.360 nan 0.000 0.412 54 R N -0.402 120.162 120.500 0.107 0.000 2.752 54 R HA 0.518 4.858 4.340 0.000 0.000 0.271 54 R C -2.803 173.486 176.300 -0.018 0.000 1.026 54 R CA -1.417 54.706 56.100 0.038 0.000 0.901 54 R CB 0.595 30.978 30.300 0.138 0.000 1.243 54 R HN 0.347 nan 8.270 nan 0.000 0.463 55 P HA 0.119 nan 4.420 nan 0.000 0.323 55 P C -0.473 176.857 177.300 0.049 0.000 1.309 55 P CA -0.474 62.598 63.100 -0.047 0.000 0.739 55 P CB 0.182 31.807 31.700 -0.125 0.000 1.454 56 S N -0.632 115.119 115.700 0.085 0.000 2.542 56 S HA -0.084 4.386 4.470 0.000 0.000 0.287 56 S C 0.260 174.932 174.600 0.120 0.000 1.315 56 S CA -0.171 58.082 58.200 0.088 0.000 1.037 56 S CB -0.694 62.554 63.200 0.080 0.000 0.822 56 S HN 0.341 nan 8.310 nan 0.000 0.513 57 D N 2.507 122.942 120.400 0.059 0.000 2.540 57 D HA 0.068 4.708 4.640 0.000 0.000 0.237 57 D C -0.046 176.269 176.300 0.025 0.000 1.181 57 D CA 0.552 54.575 54.000 0.038 0.000 1.119 57 D CB -0.313 40.491 40.800 0.006 0.000 1.119 57 D HN 0.613 nan 8.370 nan 0.000 0.498 58 E N 1.534 121.756 120.200 0.036 0.000 2.156 58 E HA 0.149 4.499 4.350 0.000 0.000 0.279 58 E C 1.102 177.644 176.600 -0.095 0.000 0.965 58 E CA -0.874 55.473 56.400 -0.088 0.000 0.789 58 E CB 1.526 31.048 29.700 -0.297 0.000 1.098 58 E HN 0.003 nan 8.360 nan 0.000 0.397 59 R N 1.979 122.434 120.500 -0.076 0.000 2.189 59 R HA -0.263 4.077 4.340 0.000 0.000 0.252 59 R C 1.966 178.237 176.300 -0.048 0.000 1.134 59 R CA 1.624 57.695 56.100 -0.049 0.000 0.954 59 R CB -0.736 29.537 30.300 -0.046 0.000 0.890 59 R HN 0.399 nan 8.270 nan 0.000 0.443 60 R N 0.324 120.758 120.500 -0.111 0.000 2.105 60 R HA -0.099 4.241 4.340 0.000 0.000 0.239 60 R C 2.139 178.457 176.300 0.030 0.000 1.135 60 R CA 1.825 57.878 56.100 -0.078 0.000 0.967 60 R CB -0.447 29.765 30.300 -0.148 0.000 0.861 60 R HN 0.637 nan 8.270 nan 0.000 0.442 61 H N -0.945 118.138 119.070 0.021 0.000 2.403 61 H HA 0.075 4.631 4.556 0.000 0.000 0.298 61 H C 1.743 177.099 175.328 0.046 0.000 1.059 61 H CA 0.932 57.003 56.048 0.037 0.000 1.363 61 H CB 0.212 29.991 29.762 0.030 0.000 1.410 61 H HN 0.123 nan 8.280 nan 0.000 0.528 62 K N 0.625 121.100 120.400 0.126 0.000 2.063 62 K HA -0.130 4.190 4.320 0.000 0.000 0.208 62 K C 2.371 179.014 176.600 0.071 0.000 1.048 62 K CA 1.635 57.951 56.287 0.049 0.000 0.928 62 K CB -0.016 32.489 32.500 0.008 0.000 0.713 62 K HN 0.127 nan 8.250 nan 0.000 0.442 63 S N 1.502 117.244 115.700 0.071 0.000 2.338 63 S HA -0.078 4.392 4.470 0.000 0.000 0.218 63 S C 2.042 176.700 174.600 0.096 0.000 1.032 63 S CA 0.951 59.192 58.200 0.068 0.000 0.999 63 S CB -0.379 62.848 63.200 0.045 0.000 0.905 63 S HN 0.155 nan 8.310 nan 0.000 0.439 64 L N 1.274 122.562 121.223 0.108 0.000 1.978 64 L HA -0.178 4.162 4.340 0.000 0.000 0.218 64 L C 1.615 178.556 176.870 0.119 0.000 1.075 64 L CA 1.266 56.167 54.840 0.102 0.000 0.767 64 L CB -0.994 41.135 42.059 0.117 0.000 0.890 64 L HN 0.448 nan 8.230 nan 0.000 0.434 65 H N 0.299 119.393 119.070 0.039 0.000 3.070 65 H HA 0.140 4.696 4.556 0.000 0.000 0.313 65 H C 0.912 176.252 175.328 0.021 0.000 0.997 65 H CA 1.088 57.149 56.048 0.023 0.000 1.438 65 H CB 0.803 30.579 29.762 0.025 0.000 1.455 65 H HN 0.393 nan 8.280 nan 0.000 0.575 66 G N 4.353 113.243 108.800 0.150 0.000 2.611 66 G HA2 -0.333 3.627 3.960 0.000 0.000 0.208 66 G HA3 -0.333 3.627 3.960 0.000 0.000 0.208 66 G C 1.172 176.108 174.900 0.060 0.000 1.201 66 G CA 0.260 45.451 45.100 0.152 0.000 0.739 66 G HN 0.599 nan 8.290 nan 0.000 0.528 67 L N 1.764 123.023 121.223 0.060 0.000 2.131 67 L HA 0.167 4.507 4.340 0.000 0.000 0.210 67 L C 2.760 179.637 176.870 0.012 0.000 1.092 67 L CA 3.415 58.276 54.840 0.035 0.000 0.759 67 L CB -0.508 41.574 42.059 0.038 0.000 0.903 67 L HN 0.484 nan 8.230 nan 0.000 0.435 68 T N -1.408 113.142 114.554 -0.005 0.000 2.866 68 T HA -0.068 4.282 4.350 0.000 0.000 0.250 68 T C 1.883 176.555 174.700 -0.046 0.000 1.033 68 T CA 0.839 62.920 62.100 -0.031 0.000 1.145 68 T CB -0.173 68.661 68.868 -0.056 0.000 0.866 68 T HN 0.251 nan 8.240 nan 0.000 0.434 69 R N 1.028 121.483 120.500 -0.075 0.000 2.168 69 R HA -0.206 4.134 4.340 0.000 0.000 0.242 69 R C 2.474 178.757 176.300 -0.028 0.000 1.123 69 R CA 2.500 58.555 56.100 -0.076 0.000 0.928 69 R CB -0.773 29.483 30.300 -0.073 0.000 0.873 69 R HN 0.540 nan 8.270 nan 0.000 0.434 70 T N -1.279 113.272 114.554 -0.004 0.000 3.118 70 T HA 0.001 4.351 4.350 0.000 0.000 0.260 70 T C 1.826 176.527 174.700 0.000 0.000 1.139 70 T CA 0.525 62.627 62.100 0.004 0.000 1.085 70 T CB 0.006 68.884 68.868 0.016 0.000 0.934 70 T HN 0.273 nan 8.240 nan 0.000 0.518 71 L N 0.941 122.161 121.223 -0.005 0.000 2.127 71 L HA 0.206 4.546 4.340 0.000 0.000 0.203 71 L C 2.517 179.381 176.870 -0.010 0.000 1.080 71 L CA 1.044 55.880 54.840 -0.006 0.000 0.768 71 L CB -0.169 41.886 42.059 -0.006 0.000 0.924 71 L HN 0.348 nan 8.230 nan 0.000 0.444 72 I N -2.381 118.179 120.570 -0.016 0.000 2.353 72 I HA -0.097 4.073 4.170 0.000 0.000 0.248 72 I C 2.507 178.617 176.117 -0.013 0.000 1.119 72 I CA 1.129 62.418 61.300 -0.018 0.000 1.417 72 I CB -0.993 36.991 38.000 -0.026 0.000 1.078 72 I HN 0.106 nan 8.210 nan 0.000 0.421 73 A N 1.767 124.581 122.820 -0.011 0.000 2.019 73 A HA -0.157 4.163 4.320 0.000 0.000 0.219 73 A C 2.072 179.655 177.584 -0.002 0.000 1.164 73 A CA 1.639 53.672 52.037 -0.006 0.000 0.644 73 A CB -0.746 18.252 19.000 -0.003 0.000 0.805 73 A HN 0.523 nan 8.150 nan 0.000 0.449 74 N N -0.023 118.676 118.700 -0.002 0.000 2.354 74 N HA 0.003 4.743 4.740 0.000 0.000 0.179 74 N C 1.850 177.358 175.510 -0.003 0.000 1.021 74 N CA 1.132 54.182 53.050 -0.000 0.000 0.887 74 N CB -0.210 38.276 38.487 -0.001 0.000 0.974 74 N HN 0.466 nan 8.380 nan 0.000 0.437 75 A N 0.707 123.523 122.820 -0.007 0.000 1.929 75 A HA -0.022 4.298 4.320 0.000 0.000 0.216 75 A C 2.452 180.033 177.584 -0.006 0.000 1.176 75 A CA 0.833 52.865 52.037 -0.009 0.000 0.628 75 A CB -0.567 18.426 19.000 -0.012 0.000 0.816 75 A HN 0.050 nan 8.150 nan 0.000 0.444 76 V N 0.539 120.451 119.914 -0.004 0.000 2.220 76 V HA -0.280 3.840 4.120 0.000 0.000 0.246 76 V C 2.131 178.228 176.094 0.004 0.000 1.049 76 V CA 2.295 64.594 62.300 -0.001 0.000 1.003 76 V CB -0.718 31.104 31.823 -0.002 0.000 0.634 76 V HN 0.522 nan 8.190 nan 0.000 0.444 77 K N 0.539 120.943 120.400 0.008 0.000 2.633 77 K HA -0.046 4.274 4.320 0.000 0.000 0.193 77 K C 1.913 178.525 176.600 0.021 0.000 1.033 77 K CA 0.668 56.965 56.287 0.017 0.000 0.980 77 K CB -0.528 31.983 32.500 0.018 0.000 0.800 77 K HN 0.600 nan 8.250 nan 0.000 0.493 78 G N 0.897 109.702 108.800 0.008 0.000 2.470 78 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 78 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 78 G C 1.298 176.200 174.900 0.004 0.000 1.121 78 G CA 1.147 46.245 45.100 -0.003 0.000 0.766 78 G HN 0.304 nan 8.290 nan 0.000 0.553 79 V N -3.589 116.336 119.914 0.018 0.000 3.432 79 V HA 0.319 4.439 4.120 0.000 0.000 0.298 79 V C 1.590 177.715 176.094 0.051 0.000 1.464 79 V CA 0.671 62.989 62.300 0.031 0.000 1.046 79 V CB 0.550 32.383 31.823 0.016 0.000 0.887 79 V HN 0.066 nan 8.190 nan 0.000 0.441 80 S N 1.266 116.994 115.700 0.047 0.000 2.671 80 S HA 0.242 4.712 4.470 0.000 0.000 0.220 80 S C 0.027 174.668 174.600 0.069 0.000 0.951 80 S CA -0.036 58.190 58.200 0.042 0.000 0.932 80 S CB -0.639 62.576 63.200 0.025 0.000 0.777 80 S HN 0.822 nan 8.310 nan 0.000 0.508 81 E N -0.433 119.848 120.200 0.135 0.000 7.439 81 E HA -0.128 4.222 4.350 0.000 0.000 0.300 81 E C 0.121 176.860 176.600 0.231 0.000 0.813 81 E CA 0.406 56.978 56.400 0.287 0.000 1.419 81 E CB -1.221 28.578 29.700 0.166 0.000 0.921 81 E HN 0.495 nan 8.360 nan 0.000 0.266 82 G N 1.898 110.853 108.800 0.259 0.000 3.969 82 G HA2 0.238 4.198 3.960 0.000 0.000 0.291 82 G HA3 0.238 4.198 3.960 0.000 0.000 0.291 82 G C 0.568 175.564 174.900 0.160 0.000 1.016 82 G CA -0.369 44.816 45.100 0.142 0.000 0.819 82 G HN 0.368 nan 8.290 nan 0.000 0.493 83 Y N 2.910 123.182 120.300 -0.046 0.000 1.827 83 Y HA -0.184 4.366 4.550 0.000 0.000 0.201 83 Y C 2.464 178.323 175.900 -0.068 0.000 0.995 83 Y CA 1.002 59.066 58.100 -0.060 0.000 0.948 83 Y CB -1.279 37.151 38.460 -0.050 0.000 0.858 83 Y HN 0.484 nan 8.280 nan 0.000 0.559 84 S N 0.154 115.944 115.700 0.151 0.000 2.865 84 S HA -0.455 4.015 4.470 0.000 0.000 0.630 84 S C 0.405 174.997 174.600 -0.014 0.000 3.160 84 S CA 1.120 59.341 58.200 0.036 0.000 3.629 84 S CB -1.215 61.993 63.200 0.013 0.000 0.312 84 S HN 1.019 nan 8.310 nan 0.000 1.632 85 K N 0.166 120.526 120.400 -0.066 0.000 5.420 85 K HA -0.192 4.128 4.320 0.000 0.000 0.407 85 K C -0.339 176.186 176.600 -0.126 0.000 1.074 85 K CA 1.137 57.336 56.287 -0.147 0.000 1.247 85 K CB -1.580 30.830 32.500 -0.150 0.000 1.725 85 K HN 0.969 nan 8.250 nan 0.000 0.408 86 E N 4.793 124.924 120.200 -0.115 0.000 2.221 86 E HA 0.633 4.983 4.350 0.000 0.000 0.268 86 E C -0.368 176.210 176.600 -0.036 0.000 0.933 86 E CA -0.886 55.485 56.400 -0.050 0.000 0.809 86 E CB 1.580 31.273 29.700 -0.012 0.000 1.190 86 E HN 0.396 nan 8.360 nan 0.000 0.406 87 L N 1.131 122.374 121.223 0.033 0.000 2.327 87 L HA 0.471 4.811 4.340 0.000 0.000 0.258 87 L C 0.143 177.090 176.870 0.128 0.000 1.024 87 L CA -1.123 53.779 54.840 0.103 0.000 0.825 87 L CB 1.379 43.513 42.059 0.125 0.000 1.386 87 L HN 0.382 nan 8.230 nan 0.000 0.417 88 L N 0.713 122.047 121.223 0.186 0.000 2.790 88 L HA 0.508 4.848 4.340 0.000 0.000 0.219 88 L C 0.474 177.471 176.870 0.212 0.000 2.006 88 L CA -0.029 54.911 54.840 0.167 0.000 2.500 88 L CB 0.600 42.744 42.059 0.141 0.000 2.732 88 L HN 0.826 nan 8.230 nan 0.000 0.605 89 I N -4.513 116.202 120.570 0.242 0.000 5.475 89 I HA 0.116 4.286 4.170 0.000 0.000 0.363 89 I C 0.308 176.600 176.117 0.292 0.000 0.970 89 I CA -0.443 61.029 61.300 0.287 0.000 1.698 89 I CB -0.630 37.505 38.000 0.225 0.000 2.440 89 I HN 0.423 nan 8.210 nan 0.000 0.812 90 K N 1.862 122.360 120.400 0.164 0.000 2.413 90 K HA -0.011 4.309 4.320 0.000 0.000 0.244 90 K C 0.860 177.485 176.600 0.043 0.000 1.515 90 K CA 1.904 58.233 56.287 0.070 0.000 0.820 90 K CB -1.583 30.923 32.500 0.011 0.000 0.792 90 K HN 1.470 nan 8.250 nan 0.000 0.941 91 G N -0.556 108.199 108.800 -0.075 0.000 2.915 91 G HA2 -0.254 3.706 3.960 0.000 0.000 0.337 91 G HA3 -0.254 3.706 3.960 0.000 0.000 0.337 91 G C 0.671 175.522 174.900 -0.083 0.000 1.477 91 G CA 0.076 45.036 45.100 -0.233 0.000 0.916 91 G HN 0.564 nan 8.290 nan 0.000 0.550 92 I N 1.096 121.617 120.570 -0.082 0.000 2.473 92 I HA 0.050 4.220 4.170 0.000 0.000 0.167 92 I C 2.828 179.063 176.117 0.196 0.000 1.039 92 I CA 1.259 62.594 61.300 0.058 0.000 1.354 92 I CB -0.823 37.214 38.000 0.061 0.000 1.170 92 I HN 0.763 nan 8.210 nan 0.000 0.421 93 G N 0.121 109.091 108.800 0.283 0.000 3.079 93 G HA2 -0.113 3.847 3.960 0.000 0.000 0.205 93 G HA3 -0.113 3.847 3.960 0.000 0.000 0.205 93 G C -0.264 174.831 174.900 0.324 0.000 1.203 93 G CA 0.161 45.418 45.100 0.262 0.000 0.929 93 G HN 0.196 nan 8.290 nan 0.000 0.498 94 Y N 0.403 120.740 120.300 0.062 0.000 2.367 94 Y HA 0.488 5.038 4.550 0.000 0.000 0.342 94 Y C 0.961 176.900 175.900 0.066 0.000 0.979 94 Y CA -1.834 56.311 58.100 0.075 0.000 1.161 94 Y CB 1.001 39.519 38.460 0.095 0.000 1.155 94 Y HN 0.412 nan 8.280 nan 0.000 0.503 95 R N 1.096 121.688 120.500 0.153 0.000 2.524 95 R HA 0.526 4.866 4.340 0.000 0.000 0.163 95 R C -1.066 175.269 176.300 0.059 0.000 1.269 95 R CA -0.440 55.725 56.100 0.108 0.000 0.847 95 R CB -0.735 29.622 30.300 0.094 0.000 1.381 95 R HN 0.537 nan 8.270 nan 0.000 0.552 96 A N 1.745 124.592 122.820 0.044 0.000 2.565 96 A HA 0.197 4.517 4.320 0.000 0.000 0.237 96 A C 0.212 177.804 177.584 0.012 0.000 1.053 96 A CA 0.241 52.284 52.037 0.009 0.000 0.755 96 A CB 0.311 19.308 19.000 -0.004 0.000 0.980 96 A HN 0.697 nan 8.150 nan 0.000 0.506 97 R N 1.091 121.586 120.500 -0.008 0.000 2.981 97 R HA 0.744 5.084 4.340 0.000 0.000 0.228 97 R C -1.051 175.231 176.300 -0.030 0.000 1.421 97 R CA -0.826 55.271 56.100 -0.005 0.000 1.073 97 R CB 0.554 30.852 30.300 -0.003 0.000 1.568 97 R HN 0.614 nan 8.270 nan 0.000 0.514 98 L N 0.650 121.860 121.223 -0.021 0.000 2.334 98 L HA 0.444 4.784 4.340 0.000 0.000 0.275 98 L C -0.945 175.897 176.870 -0.047 0.000 1.036 98 L CA -0.254 54.563 54.840 -0.039 0.000 0.807 98 L CB 1.884 43.944 42.059 0.002 0.000 1.231 98 L HN 0.313 nan 8.230 nan 0.000 0.438 99 V N 5.734 125.604 119.914 -0.073 0.000 2.464 99 V HA 0.745 4.865 4.120 0.000 0.000 0.255 99 V C 0.168 176.232 176.094 -0.051 0.000 0.946 99 V CA 0.709 62.973 62.300 -0.060 0.000 0.988 99 V CB -0.365 31.411 31.823 -0.077 0.000 1.210 99 V HN 1.241 nan 8.190 nan 0.000 0.523 100 G N 4.685 113.472 108.800 -0.023 0.000 2.568 100 G HA2 -0.238 3.722 3.960 0.000 0.000 0.222 100 G HA3 -0.238 3.722 3.960 0.000 0.000 0.222 100 G C 0.192 175.101 174.900 0.016 0.000 1.321 100 G CA 0.050 45.147 45.100 -0.004 0.000 0.893 100 G HN 0.666 nan 8.290 nan 0.000 0.569 101 R N 0.762 121.283 120.500 0.035 0.000 2.526 101 R HA 0.427 4.767 4.340 0.000 0.000 0.223 101 R C 0.835 177.205 176.300 0.115 0.000 1.250 101 R CA 0.831 56.982 56.100 0.084 0.000 1.227 101 R CB -0.582 29.760 30.300 0.071 0.000 1.109 101 R HN 0.984 nan 8.270 nan 0.000 0.499 102 A N 0.423 123.243 122.820 0.000 0.000 2.414 102 A HA 0.429 4.749 4.320 0.000 0.000 0.306 102 A C -1.000 176.348 177.584 -0.392 0.000 1.054 102 A CA -0.782 51.154 52.037 -0.168 0.000 0.724 102 A CB 1.230 20.155 19.000 -0.124 0.000 1.267 102 A HN 0.162 nan 8.150 nan 0.000 0.418 103 L N 0.543 121.213 121.223 -0.921 0.000 2.567 103 L HA 0.836 5.176 4.340 0.000 0.000 0.238 103 L C 0.104 176.727 176.870 -0.411 0.000 1.168 103 L CA 0.160 54.545 54.840 -0.757 0.000 0.817 103 L CB 0.961 42.298 42.059 -1.203 0.000 1.409 103 L HN 0.836 nan 8.230 nan 0.000 0.502 104 E N 0.819 120.855 120.200 -0.274 0.000 2.651 104 E HA 0.309 4.659 4.350 0.000 0.000 0.360 104 E C -2.059 174.464 176.600 -0.129 0.000 0.932 104 E CA -0.297 55.995 56.400 -0.180 0.000 0.761 104 E CB 0.363 29.981 29.700 -0.136 0.000 1.462 104 E HN 0.475 nan 8.360 nan 0.000 0.392 105 L N 2.857 124.003 121.223 -0.128 0.000 2.375 105 L HA 0.636 4.976 4.340 0.000 0.000 0.271 105 L C -0.301 176.505 176.870 -0.107 0.000 1.107 105 L CA 0.033 54.813 54.840 -0.101 0.000 0.806 105 L CB 1.642 43.639 42.059 -0.102 0.000 1.146 105 L HN 0.674 nan 8.230 nan 0.000 0.447 106 T N 2.895 117.393 114.554 -0.094 0.000 3.187 106 T HA 0.490 4.840 4.350 0.000 0.000 0.328 106 T C -0.845 173.752 174.700 -0.171 0.000 0.951 106 T CA -0.450 61.590 62.100 -0.100 0.000 1.049 106 T CB 1.044 69.877 68.868 -0.058 0.000 1.015 106 T HN 0.428 nan 8.240 nan 0.000 0.461 107 V N -0.022 119.743 119.914 -0.248 0.000 2.737 107 V HA 0.878 4.998 4.120 0.000 0.000 0.298 107 V C 0.648 176.482 176.094 -0.433 0.000 1.163 107 V CA 0.093 61.985 62.300 -0.680 0.000 0.925 107 V CB 0.919 32.161 31.823 -0.969 0.000 1.037 107 V HN 1.034 nan 8.190 nan 0.000 0.433 108 G N 4.413 112.970 108.800 -0.404 0.000 5.431 108 G HA2 -0.310 3.650 3.960 0.000 0.000 0.322 108 G HA3 -0.310 3.650 3.960 0.000 0.000 0.322 108 G C 0.010 174.936 174.900 0.044 0.000 1.370 108 G CA 0.722 45.801 45.100 -0.035 0.000 0.963 108 G HN 1.573 nan 8.290 nan 0.000 0.797 109 F N 3.030 122.949 119.950 -0.051 0.000 2.480 109 F HA 0.160 4.687 4.527 0.000 0.000 0.409 109 F C 2.205 178.015 175.800 0.016 0.000 0.979 109 F CA 1.013 59.009 58.000 -0.006 0.000 1.184 109 F CB 0.253 39.247 39.000 -0.010 0.000 0.925 109 F HN 0.572 nan 8.300 nan 0.000 0.543 110 S N 1.389 117.178 115.700 0.149 0.000 2.420 110 S HA -0.212 4.258 4.470 0.000 0.000 0.237 110 S C 0.494 175.185 174.600 0.153 0.000 1.023 110 S CA 1.229 59.489 58.200 0.100 0.000 0.991 110 S CB -0.588 62.639 63.200 0.044 0.000 0.792 110 S HN 0.771 nan 8.310 nan 0.000 0.488 111 H N 2.505 121.643 119.070 0.112 0.000 2.589 111 H HA 0.407 4.963 4.556 0.000 0.000 0.335 111 H C -2.492 172.867 175.328 0.052 0.000 1.019 111 H CA -2.667 53.421 56.048 0.067 0.000 1.213 111 H CB 1.444 31.240 29.762 0.056 0.000 1.472 111 H HN 0.219 nan 8.280 nan 0.000 0.508 112 P HA -0.085 nan 4.420 nan 0.000 0.269 112 P C -0.856 176.357 177.300 -0.144 0.000 1.205 112 P CA 0.010 63.100 63.100 -0.016 0.000 0.780 112 P CB 1.393 33.091 31.700 -0.003 0.000 0.858 113 V N 2.573 122.380 119.914 -0.178 0.000 2.711 113 V HA 0.275 4.395 4.120 0.000 0.000 0.304 113 V C 0.484 176.465 176.094 -0.189 0.000 1.097 113 V CA -0.730 61.435 62.300 -0.226 0.000 0.906 113 V CB 1.775 33.392 31.823 -0.345 0.000 1.015 113 V HN 0.561 nan 8.190 nan 0.000 0.427 114 V N 6.447 126.261 119.914 -0.166 0.000 4.037 114 V HA 0.699 4.819 4.120 0.000 0.000 0.263 114 V C 0.455 176.456 176.094 -0.155 0.000 0.880 114 V CA 1.208 63.417 62.300 -0.152 0.000 0.823 114 V CB 0.580 32.324 31.823 -0.132 0.000 1.171 114 V HN 0.857 nan 8.190 nan 0.000 0.378 115 V N -1.162 118.661 119.914 -0.153 0.000 5.619 115 V HA 0.637 4.757 4.120 0.000 0.000 0.302 115 V C -0.488 175.554 176.094 -0.086 0.000 1.590 115 V CA 0.063 62.285 62.300 -0.130 0.000 0.752 115 V CB 1.239 32.925 31.823 -0.228 0.000 1.366 115 V HN 1.162 nan 8.190 nan 0.000 0.428 116 E N -0.125 120.047 120.200 -0.046 0.000 2.388 116 E HA 0.403 4.753 4.350 0.000 0.000 0.281 116 E C -3.115 173.539 176.600 0.091 0.000 1.046 116 E CA -1.492 54.912 56.400 0.008 0.000 0.825 116 E CB 2.722 32.434 29.700 0.020 0.000 1.243 116 E HN 0.442 nan 8.360 nan 0.000 0.438 117 P HA 0.228 nan 4.420 nan 0.000 0.277 117 P C -2.389 174.962 177.300 0.086 0.000 1.354 117 P CA -0.916 62.242 63.100 0.097 0.000 0.891 117 P CB 0.147 31.873 31.700 0.044 0.000 1.058 118 P HA 0.140 nan 4.420 nan 0.000 0.241 118 P C -0.019 177.280 177.300 -0.001 0.000 1.780 118 P CA -0.383 62.738 63.100 0.036 0.000 1.111 118 P CB 0.366 32.071 31.700 0.009 0.000 1.852 119 E N 2.295 122.496 120.200 0.002 0.000 3.306 119 E HA -0.010 4.340 4.350 0.000 0.000 0.230 119 E C 0.925 177.505 176.600 -0.033 0.000 0.992 119 E CA 1.198 57.591 56.400 -0.012 0.000 0.938 119 E CB -0.855 28.839 29.700 -0.009 0.000 0.904 119 E HN 0.765 nan 8.360 nan 0.000 0.568 120 G N 3.805 112.577 108.800 -0.047 0.000 2.205 120 G HA2 -0.172 3.788 3.960 0.000 0.000 0.180 120 G HA3 -0.172 3.788 3.960 0.000 0.000 0.180 120 G C 0.076 174.906 174.900 -0.116 0.000 1.004 120 G CA -0.093 44.963 45.100 -0.073 0.000 0.670 120 G HN 0.512 nan 8.290 nan 0.000 0.496 121 I N 1.218 121.714 120.570 -0.123 0.000 2.647 121 I HA 0.553 4.723 4.170 0.000 0.000 0.295 121 I C -0.235 175.768 176.117 -0.191 0.000 1.078 121 I CA -0.833 60.347 61.300 -0.199 0.000 1.048 121 I CB 2.510 40.362 38.000 -0.247 0.000 1.239 121 I HN 0.018 nan 8.210 nan 0.000 0.421 122 T N 3.938 118.354 114.554 -0.229 0.000 2.912 122 T HA 0.597 4.947 4.350 0.000 0.000 0.288 122 T C -0.469 174.107 174.700 -0.208 0.000 1.030 122 T CA -0.357 61.670 62.100 -0.120 0.000 1.020 122 T CB 1.446 70.284 68.868 -0.051 0.000 1.056 122 T HN 0.116 nan 8.240 nan 0.000 0.480 123 F N 1.016 120.963 119.950 -0.006 0.000 2.377 123 F HA 0.641 5.168 4.527 0.000 0.000 0.335 123 F C 0.916 176.729 175.800 0.022 0.000 1.099 123 F CA -0.617 57.386 58.000 0.004 0.000 1.072 123 F CB 0.851 39.850 39.000 -0.001 0.000 1.417 123 F HN 0.276 nan 8.300 nan 0.000 0.495 124 E N 0.135 120.499 120.200 0.273 0.000 2.481 124 E HA 0.272 4.622 4.350 0.000 0.000 0.301 124 E C -1.617 175.062 176.600 0.132 0.000 0.948 124 E CA -0.123 56.370 56.400 0.155 0.000 0.804 124 E CB 2.127 31.892 29.700 0.109 0.000 1.265 124 E HN 0.255 nan 8.360 nan 0.000 0.406 125 V N 4.535 124.504 119.914 0.092 0.000 2.572 125 V HA 0.195 4.315 4.120 0.000 0.000 0.274 125 V C -2.108 174.016 176.094 0.050 0.000 1.075 125 V CA -0.996 61.344 62.300 0.067 0.000 1.237 125 V CB 0.974 32.825 31.823 0.048 0.000 1.517 125 V HN 0.330 nan 8.190 nan 0.000 0.616 126 P HA 0.277 nan 4.420 nan 0.000 0.241 126 P C -0.124 177.196 177.300 0.033 0.000 1.760 126 P CA 0.625 63.746 63.100 0.035 0.000 1.081 126 P CB -0.023 31.695 31.700 0.031 0.000 1.975 127 E N 1.165 121.384 120.200 0.032 0.000 6.768 127 E HA -0.064 4.286 4.350 0.000 0.000 0.520 127 E C -2.427 174.196 176.600 0.038 0.000 0.668 127 E CA -0.720 55.699 56.400 0.031 0.000 2.527 127 E CB -0.972 28.747 29.700 0.030 0.000 0.857 127 E HN 0.196 nan 8.360 nan 0.000 0.262 128 P HA -0.105 nan 4.420 nan 0.000 0.233 128 P C 0.724 178.058 177.300 0.057 0.000 1.167 128 P CA 1.259 64.383 63.100 0.041 0.000 0.770 128 P CB 0.000 31.721 31.700 0.035 0.000 0.837 129 T N -3.116 111.472 114.554 0.057 0.000 3.244 129 T HA 0.272 4.622 4.350 0.000 0.000 0.254 129 T C 0.556 175.297 174.700 0.069 0.000 1.024 129 T CA -0.474 61.667 62.100 0.069 0.000 0.920 129 T CB 0.001 68.903 68.868 0.057 0.000 1.042 129 T HN 0.046 nan 8.240 nan 0.000 0.572 130 R N 0.140 120.680 120.500 0.068 0.000 2.579 130 R HA 0.567 4.907 4.340 0.000 0.000 0.260 130 R C -2.585 173.759 176.300 0.074 0.000 1.103 130 R CA -0.534 55.606 56.100 0.068 0.000 0.942 130 R CB 2.138 32.468 30.300 0.050 0.000 1.251 130 R HN 0.122 nan 8.270 nan 0.000 0.450 131 V N 4.916 124.880 119.914 0.084 0.000 2.697 131 V HA 0.413 4.533 4.120 0.000 0.000 0.296 131 V C -0.704 175.442 176.094 0.087 0.000 1.140 131 V CA -0.795 61.565 62.300 0.100 0.000 0.921 131 V CB 1.817 33.718 31.823 0.129 0.000 1.036 131 V HN 0.878 nan 8.190 nan 0.000 0.438 132 R N 3.618 124.162 120.500 0.073 0.000 2.902 132 R HA 0.944 5.284 4.340 0.000 0.000 0.258 132 R C -1.833 174.476 176.300 0.015 0.000 1.071 132 R CA -0.750 55.369 56.100 0.031 0.000 1.024 132 R CB 2.300 32.612 30.300 0.020 0.000 1.184 132 R HN 0.323 nan 8.270 nan 0.000 0.492 133 V N 1.401 121.285 119.914 -0.051 0.000 2.448 133 V HA 0.280 4.400 4.120 0.000 0.000 0.295 133 V C -0.538 175.500 176.094 -0.093 0.000 1.025 133 V CA -0.730 61.481 62.300 -0.148 0.000 0.859 133 V CB 2.096 33.755 31.823 -0.274 0.000 0.988 133 V HN 0.885 nan 8.190 nan 0.000 0.431 134 S N 4.028 119.660 115.700 -0.114 0.000 2.414 134 S HA 0.480 4.950 4.470 0.000 0.000 0.290 134 S C 0.451 174.809 174.600 -0.402 0.000 1.160 134 S CA -0.244 57.862 58.200 -0.156 0.000 1.069 134 S CB 0.562 63.701 63.200 -0.102 0.000 1.012 134 S HN 0.981 nan 8.310 nan 0.000 0.510 135 G N 1.759 110.314 108.800 -0.408 0.000 2.416 135 G HA2 0.620 4.580 3.960 0.000 0.000 0.329 135 G HA3 0.620 4.580 3.960 0.000 0.000 0.329 135 G C 0.266 174.935 174.900 -0.385 0.000 1.173 135 G CA -0.704 44.194 45.100 -0.335 0.000 0.929 135 G HN 0.698 nan 8.290 nan 0.000 0.475 136 I N 0.114 120.518 120.570 -0.276 0.000 4.139 136 I HA 0.105 4.275 4.170 0.000 0.000 0.320 136 I C 1.425 177.477 176.117 -0.110 0.000 1.290 136 I CA -0.017 61.164 61.300 -0.199 0.000 1.253 136 I CB 0.451 38.346 38.000 -0.176 0.000 1.122 136 I HN 0.490 nan 8.210 nan 0.000 0.421 137 D N 1.329 121.666 120.400 -0.104 0.000 2.256 137 D HA 0.010 4.650 4.640 0.000 0.000 0.279 137 D C 1.209 177.478 176.300 -0.052 0.000 1.209 137 D CA 1.037 54.996 54.000 -0.068 0.000 0.946 137 D CB 0.898 41.659 40.800 -0.066 0.000 0.914 137 D HN -0.064 nan 8.370 nan 0.000 0.278 138 K N -1.480 118.890 120.400 -0.050 0.000 2.995 138 K HA -0.123 4.197 4.320 0.000 0.000 0.304 138 K C 1.152 177.734 176.600 -0.030 0.000 3.048 138 K CA 1.210 57.477 56.287 -0.034 0.000 1.611 138 K CB -1.344 31.144 32.500 -0.020 0.000 3.266 138 K HN 0.103 nan 8.250 nan 0.000 0.276 139 Q N 1.940 121.729 119.800 -0.018 0.000 2.376 139 Q HA -0.089 4.251 4.340 0.000 0.000 0.211 139 Q C 1.452 177.442 176.000 -0.018 0.000 0.986 139 Q CA 2.423 58.220 55.803 -0.010 0.000 0.886 139 Q CB -0.193 28.543 28.738 -0.004 0.000 0.927 139 Q HN 0.439 nan 8.270 nan 0.000 0.457 140 K N -0.440 119.941 120.400 -0.032 0.000 2.305 140 K HA 0.043 4.363 4.320 0.000 0.000 0.199 140 K C 1.610 178.174 176.600 -0.061 0.000 1.047 140 K CA 0.725 56.987 56.287 -0.042 0.000 0.976 140 K CB 0.177 32.647 32.500 -0.050 0.000 0.765 140 K HN 0.195 nan 8.250 nan 0.000 0.474 141 V N 0.167 120.040 119.914 -0.070 0.000 2.426 141 V HA 0.031 4.151 4.120 0.000 0.000 0.242 141 V C 2.070 178.122 176.094 -0.070 0.000 1.036 141 V CA 1.846 64.088 62.300 -0.096 0.000 1.044 141 V CB -0.069 31.691 31.823 -0.105 0.000 0.688 141 V HN 0.507 nan 8.190 nan 0.000 0.462 142 G N -0.875 107.900 108.800 -0.042 0.000 2.499 142 G HA2 -0.355 3.605 3.960 0.000 0.000 0.221 142 G HA3 -0.355 3.605 3.960 0.000 0.000 0.221 142 G C 1.417 176.330 174.900 0.022 0.000 1.109 142 G CA 1.249 46.342 45.100 -0.010 0.000 0.749 142 G HN 0.544 nan 8.290 nan 0.000 0.568 143 Q N 0.228 120.031 119.800 0.005 0.000 1.994 143 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 143 Q C 2.655 178.668 176.000 0.021 0.000 0.976 143 Q CA 1.467 57.281 55.803 0.018 0.000 0.828 143 Q CB -0.597 28.143 28.738 0.003 0.000 0.894 143 Q HN 0.210 nan 8.270 nan 0.000 0.432 144 V N 1.363 121.270 119.914 -0.012 0.000 2.546 144 V HA -0.308 3.812 4.120 0.000 0.000 0.254 144 V C 2.155 178.261 176.094 0.020 0.000 1.076 144 V CA 1.580 63.873 62.300 -0.011 0.000 1.087 144 V CB -1.526 30.239 31.823 -0.096 0.000 0.674 144 V HN 0.495 nan 8.190 nan 0.000 0.470 145 A N 0.543 123.367 122.820 0.008 0.000 1.821 145 A HA -0.122 4.198 4.320 0.000 0.000 0.215 145 A C 2.530 180.224 177.584 0.185 0.000 1.216 145 A CA 2.287 54.344 52.037 0.032 0.000 0.615 145 A CB -1.358 17.595 19.000 -0.079 0.000 0.862 145 A HN 0.594 nan 8.150 nan 0.000 0.450 146 A N 0.091 123.061 122.820 0.251 0.000 1.909 146 A HA -0.361 3.959 4.320 0.000 0.000 0.221 146 A C 1.884 179.544 177.584 0.127 0.000 1.223 146 A CA 2.404 54.566 52.037 0.208 0.000 0.658 146 A CB -1.511 17.569 19.000 0.133 0.000 0.831 146 A HN 0.778 nan 8.150 nan 0.000 0.462 147 N N -0.637 118.120 118.700 0.094 0.000 2.049 147 N HA -0.200 4.540 4.740 0.000 0.000 0.198 147 N C 1.537 177.094 175.510 0.078 0.000 1.030 147 N CA 1.681 54.773 53.050 0.070 0.000 0.870 147 N CB -0.263 38.261 38.487 0.061 0.000 1.045 147 N HN 0.425 nan 8.380 nan 0.000 0.434 148 I N 0.727 121.362 120.570 0.107 0.000 2.584 148 I HA -0.085 4.085 4.170 0.000 0.000 0.255 148 I C 2.407 178.590 176.117 0.111 0.000 1.145 148 I CA 0.665 62.031 61.300 0.109 0.000 1.462 148 I CB -0.826 37.266 38.000 0.153 0.000 1.102 148 I HN 0.123 nan 8.210 nan 0.000 0.433 149 R N 2.665 123.258 120.500 0.155 0.000 2.103 149 R HA -0.141 4.199 4.340 0.000 0.000 0.242 149 R C 1.984 178.326 176.300 0.070 0.000 1.142 149 R CA 2.262 58.459 56.100 0.163 0.000 0.960 149 R CB -0.746 29.717 30.300 0.271 0.000 0.858 149 R HN 0.236 nan 8.270 nan 0.000 0.439 150 A N 0.535 123.390 122.820 0.058 0.000 2.235 150 A HA 0.118 4.438 4.320 0.000 0.000 0.208 150 A C 1.701 179.310 177.584 0.042 0.000 1.172 150 A CA 0.611 52.667 52.037 0.033 0.000 0.786 150 A CB -0.378 18.638 19.000 0.027 0.000 0.804 150 A HN 0.328 nan 8.150 nan 0.000 0.479 151 I N -0.701 119.893 120.570 0.040 0.000 2.361 151 I HA -0.043 4.127 4.170 0.000 0.000 0.251 151 I C 0.768 176.941 176.117 0.093 0.000 1.133 151 I CA 1.135 62.443 61.300 0.014 0.000 1.413 151 I CB -0.847 37.134 38.000 -0.032 0.000 1.073 151 I HN 0.121 nan 8.210 nan 0.000 0.424 152 R N 1.954 122.520 120.500 0.109 0.000 2.533 152 R HA 0.233 4.573 4.340 0.000 0.000 0.288 152 R C -0.609 175.731 176.300 0.066 0.000 1.039 152 R CA -0.723 55.473 56.100 0.161 0.000 0.909 152 R CB 1.963 32.396 30.300 0.221 0.000 1.195 152 R HN 0.083 nan 8.270 nan 0.000 0.438 153 K N 3.889 124.319 120.400 0.051 0.000 2.276 153 K HA 0.382 4.702 4.320 0.000 0.000 0.283 153 K C -2.351 174.205 176.600 -0.075 0.000 1.044 153 K CA -1.601 54.667 56.287 -0.030 0.000 0.944 153 K CB 0.882 33.375 32.500 -0.012 0.000 1.012 153 K HN 0.219 nan 8.250 nan 0.000 0.472 154 P HA 0.111 nan 4.420 nan 0.000 0.282 154 P C -0.299 176.945 177.300 -0.092 0.000 1.274 154 P CA 0.094 63.015 63.100 -0.298 0.000 0.770 154 P CB 0.901 32.077 31.700 -0.874 0.000 0.867 155 S N 1.981 117.686 115.700 0.008 0.000 4.189 155 S HA 0.230 4.700 4.470 0.000 0.000 0.642 155 S C -0.394 174.232 174.600 0.043 0.000 0.975 155 S CA 0.371 58.593 58.200 0.037 0.000 1.158 155 S CB -1.318 61.880 63.200 -0.004 0.000 0.330 155 S HN 0.886 nan 8.310 nan 0.000 1.771 156 A N -0.208 122.653 122.820 0.068 0.000 2.402 156 A HA 0.451 4.771 4.320 0.000 0.000 0.220 156 A C 0.087 177.777 177.584 0.177 0.000 2.882 156 A CA 0.989 53.077 52.037 0.085 0.000 1.576 156 A CB -0.775 18.270 19.000 0.074 0.000 0.195 156 A HN 2.259 nan 8.150 nan 0.000 0.557 157 Y N -0.877 119.407 120.300 -0.026 0.000 3.597 157 Y HA 0.014 4.564 4.550 -0.000 0.000 0.375 157 Y C -0.624 175.225 175.900 -0.085 0.000 1.356 157 Y CA 1.533 59.606 58.100 -0.045 0.000 1.346 157 Y CB -0.594 37.879 38.460 0.021 0.000 0.711 157 Y HN 0.854 nan 8.280 nan 0.000 0.342 158 H N -0.116 118.996 119.070 0.070 0.000 2.961 158 H HA 0.553 5.109 4.556 0.000 0.000 0.278 158 H C -0.110 175.210 175.328 -0.014 0.000 1.338 158 H CA 0.517 56.547 56.048 -0.029 0.000 1.373 158 H CB 1.556 31.205 29.762 -0.189 0.000 1.915 158 H HN 0.119 nan 8.280 nan 0.000 0.500 159 E N 0.498 120.828 120.200 0.216 0.000 4.481 159 E HA -0.080 4.270 4.350 0.000 0.000 0.419 159 E C -0.545 176.109 176.600 0.090 0.000 2.425 159 E CA 0.876 57.324 56.400 0.079 0.000 2.459 159 E CB -0.577 29.129 29.700 0.009 0.000 0.770 159 E HN 0.567 nan 8.360 nan 0.000 0.624 160 K N 0.818 121.207 120.400 -0.017 0.000 3.015 160 K HA 0.626 4.946 4.320 0.000 0.000 0.340 160 K C 0.815 177.503 176.600 0.147 0.000 1.002 160 K CA -0.315 55.931 56.287 -0.069 0.000 1.190 160 K CB -0.525 31.617 32.500 -0.596 0.000 1.241 160 K HN 1.104 nan 8.250 nan 0.000 0.507 161 G N -0.230 108.634 108.800 0.106 0.000 2.663 161 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 161 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 161 G C -0.629 174.414 174.900 0.238 0.000 1.288 161 G CA -0.586 44.632 45.100 0.196 0.000 0.836 161 G HN 0.513 nan 8.290 nan 0.000 0.584 162 I N 0.548 121.180 120.570 0.104 0.000 2.581 162 I HA 0.571 4.741 4.170 0.000 0.000 0.288 162 I C 0.368 176.472 176.117 -0.023 0.000 1.047 162 I CA -0.369 61.029 61.300 0.163 0.000 1.374 162 I CB 0.907 38.989 38.000 0.136 0.000 1.423 162 I HN 0.525 nan 8.210 nan 0.000 0.549 163 Y N 3.034 123.428 120.300 0.157 0.000 2.876 163 Y HA 0.353 4.903 4.550 0.000 0.000 0.317 163 Y C -0.228 175.852 175.900 0.299 0.000 1.369 163 Y CA -0.450 57.752 58.100 0.170 0.000 1.101 163 Y CB 0.588 39.123 38.460 0.124 0.000 1.346 163 Y HN 0.287 nan 8.280 nan 0.000 0.505 164 Y N -0.536 119.909 120.300 0.242 0.000 2.740 164 Y HA 0.569 5.119 4.550 0.000 0.000 0.199 164 Y C 1.272 177.242 175.900 0.116 0.000 0.981 164 Y CA 0.890 59.073 58.100 0.138 0.000 1.479 164 Y CB -0.263 38.259 38.460 0.103 0.000 1.152 164 Y HN 0.547 nan 8.280 nan 0.000 0.472 165 A N -1.273 121.729 122.820 0.303 0.000 2.726 165 A HA 0.404 4.724 4.320 0.000 0.000 0.192 165 A C 1.231 178.903 177.584 0.146 0.000 1.412 165 A CA 0.492 52.624 52.037 0.158 0.000 1.073 165 A CB -1.020 18.041 19.000 0.101 0.000 1.331 165 A HN 0.483 nan 8.150 nan 0.000 0.537 166 G N 0.363 109.284 108.800 0.201 0.000 2.394 166 G HA2 0.403 4.363 3.960 0.000 0.000 0.256 166 G HA3 0.403 4.363 3.960 0.000 0.000 0.256 166 G C -0.029 174.935 174.900 0.106 0.000 1.504 166 G CA 0.131 45.317 45.100 0.144 0.000 1.051 166 G HN 0.457 nan 8.290 nan 0.000 0.550 167 E N 0.101 120.360 120.200 0.100 0.000 2.288 167 E HA 0.401 4.751 4.350 0.000 0.000 0.268 167 E C -2.435 174.232 176.600 0.111 0.000 0.885 167 E CA -1.513 54.931 56.400 0.074 0.000 0.767 167 E CB 2.174 31.906 29.700 0.054 0.000 1.220 167 E HN 0.370 nan 8.360 nan 0.000 0.427 168 P HA 0.182 nan 4.420 nan 0.000 0.288 168 P C -0.669 176.700 177.300 0.115 0.000 1.267 168 P CA -0.479 62.719 63.100 0.163 0.000 0.815 168 P CB 1.279 33.039 31.700 0.100 0.000 0.989 169 V N 3.581 123.533 119.914 0.063 0.000 2.904 169 V HA 0.293 4.413 4.120 0.000 0.000 0.305 169 V C 1.095 177.008 176.094 -0.303 0.000 1.067 169 V CA -0.514 61.760 62.300 -0.043 0.000 1.044 169 V CB 1.168 32.965 31.823 -0.044 0.000 1.050 169 V HN 0.787 nan 8.190 nan 0.000 0.475 170 R N 4.502 124.870 120.500 -0.219 0.000 2.544 170 R HA 0.877 5.217 4.340 0.000 0.000 0.205 170 R C -0.162 176.063 176.300 -0.125 0.000 1.324 170 R CA 0.626 56.557 56.100 -0.283 0.000 1.008 170 R CB -0.495 29.899 30.300 0.156 0.000 2.138 170 R HN 1.601 nan 8.270 nan 0.000 0.514 171 L N 0.000 121.436 121.223 0.356 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