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 3pvb_1_B DATA FIRST_RESID 84 DATA SEQUENCE PPNPVVKGRR RRGAISAEVY TEEDAASYVR KVIPKDYKTM AALAKAIEKN DATA SEQUENCE VLFSHLDDNE RSDIFDAMFP VSFIAGETVI QQGDEGDNFY VIDQGEMDVY DATA SEQUENCE VNNEWATSVG EGGSFGELAL IYGTPRAATV KAKTNVKLWG IDRDSYRRIL DATA SEQUENCE MGSTLRKRKM 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 84 P HA 0.000 nan 4.420 nan 0.000 0.216 84 P C 0.000 177.302 177.300 0.004 0.000 1.155 84 P CA 0.000 63.102 63.100 0.004 0.000 0.800 84 P CB 0.000 31.703 31.700 0.004 0.000 0.726 85 P HA 0.294 nan 4.420 nan 0.000 0.286 85 P C 0.108 177.410 177.300 0.003 0.000 1.269 85 P CA 0.648 63.750 63.100 0.003 0.000 0.908 85 P CB 0.861 32.563 31.700 0.003 0.000 1.395 86 N N 1.025 119.726 118.700 0.003 0.000 3.823 86 N HA 0.204 4.944 4.740 0.000 0.000 0.116 86 N C -2.868 172.644 175.510 0.003 0.000 1.023 86 N CA -0.415 52.637 53.050 0.003 0.000 2.421 86 N CB -1.242 37.246 38.487 0.003 0.000 1.535 86 N HN 0.140 nan 8.380 nan 0.000 0.759 87 P HA 0.492 nan 4.420 nan 0.000 0.433 87 P C -0.740 176.562 177.300 0.004 0.000 1.382 87 P CA -0.307 62.795 63.100 0.004 0.000 1.742 87 P CB 0.341 32.044 31.700 0.004 0.000 1.921 88 V N -1.136 118.780 119.914 0.004 0.000 3.592 88 V HA -0.164 3.956 4.120 0.000 0.000 0.448 88 V C -0.115 175.981 176.094 0.004 0.000 0.679 88 V CA 0.513 62.816 62.300 0.004 0.000 1.920 88 V CB -1.554 30.272 31.823 0.004 0.000 2.362 88 V HN 0.160 nan 8.190 nan 0.000 0.492 89 V N 3.307 123.223 119.914 0.004 0.000 2.275 89 V HA 0.714 4.834 4.120 0.000 0.000 0.272 89 V C 0.550 176.646 176.094 0.004 0.000 1.028 89 V CA -0.100 62.203 62.300 0.004 0.000 0.810 89 V CB 1.348 33.174 31.823 0.004 0.000 1.043 89 V HN 0.968 nan 8.190 nan 0.000 0.453 90 K N 2.680 123.083 120.400 0.004 0.000 2.258 90 K HA 0.739 5.059 4.320 0.000 0.000 0.284 90 K C 0.839 177.441 176.600 0.004 0.000 1.051 90 K CA 0.202 56.491 56.287 0.004 0.000 0.923 90 K CB 0.910 33.413 32.500 0.004 0.000 1.046 90 K HN 0.946 nan 8.250 nan 0.000 0.474 91 G N 0.893 109.695 108.800 0.004 0.000 2.529 91 G HA2 0.202 4.162 3.960 0.000 0.000 0.277 91 G HA3 0.202 4.162 3.960 0.000 0.000 0.277 91 G C 0.023 174.926 174.900 0.004 0.000 1.383 91 G CA -0.674 44.428 45.100 0.004 0.000 1.050 91 G HN 0.791 nan 8.290 nan 0.000 0.526 92 R N 0.093 120.595 120.500 0.004 0.000 2.537 92 R HA 0.012 4.352 4.340 0.000 0.000 0.281 92 R C 0.393 176.695 176.300 0.004 0.000 0.988 92 R CA 0.554 56.656 56.100 0.004 0.000 1.077 92 R CB 0.263 30.566 30.300 0.004 0.000 0.932 92 R HN 0.422 nan 8.270 nan 0.000 0.409 93 R N 2.723 123.225 120.500 0.004 0.000 2.531 93 R HA 0.212 4.552 4.340 0.000 0.000 0.273 93 R C 0.431 176.732 176.300 0.002 0.000 1.070 93 R CA -0.704 55.399 56.100 0.004 0.000 1.112 93 R CB 0.784 31.087 30.300 0.005 0.000 1.049 93 R HN 0.388 nan 8.270 nan 0.000 0.508 94 R N 1.693 122.193 120.500 0.001 0.000 2.811 94 R HA 0.039 4.379 4.340 0.000 0.000 0.265 94 R C 0.013 176.312 176.300 -0.003 0.000 1.026 94 R CA 0.408 56.507 56.100 -0.002 0.000 1.142 94 R CB 0.351 30.649 30.300 -0.003 0.000 1.027 94 R HN 0.443 nan 8.270 nan 0.000 0.465 95 R N -0.377 120.120 120.500 -0.006 0.000 2.562 95 R HA 0.378 4.718 4.340 0.000 0.000 0.298 95 R C 0.087 176.378 176.300 -0.015 0.000 0.961 95 R CA -0.454 55.641 56.100 -0.009 0.000 0.881 95 R CB 2.061 32.356 30.300 -0.010 0.000 1.159 95 R HN 0.731 nan 8.270 nan 0.000 0.450 96 G N 0.629 109.418 108.800 -0.019 0.000 2.521 96 G HA2 0.640 4.600 3.960 0.000 0.000 0.323 96 G HA3 0.640 4.600 3.960 0.000 0.000 0.323 96 G C -0.830 174.046 174.900 -0.040 0.000 1.211 96 G CA -0.545 44.540 45.100 -0.025 0.000 0.979 96 G HN 0.624 nan 8.290 nan 0.000 0.490 97 A N -0.683 122.108 122.820 -0.049 0.000 2.247 97 A HA 0.854 5.174 4.320 0.000 0.000 0.313 97 A C -0.162 177.360 177.584 -0.103 0.000 1.109 97 A CA -0.509 51.485 52.037 -0.070 0.000 0.890 97 A CB 0.607 19.571 19.000 -0.061 0.000 1.239 97 A HN 1.565 nan 8.150 nan 0.000 0.506 98 I N -3.040 117.442 120.570 -0.148 0.000 2.722 98 I HA 0.719 4.889 4.170 0.000 0.000 0.292 98 I C -0.922 175.067 176.117 -0.212 0.000 1.267 98 I CA -0.314 60.852 61.300 -0.223 0.000 1.036 98 I CB 2.080 39.824 38.000 -0.426 0.000 1.281 98 I HN 0.572 nan 8.210 nan 0.000 0.423 99 S N 4.086 119.683 115.700 -0.173 0.000 2.603 99 S HA 0.865 5.335 4.470 0.000 0.000 0.274 99 S C -0.419 174.132 174.600 -0.081 0.000 1.168 99 S CA 0.107 58.235 58.200 -0.119 0.000 0.963 99 S CB 1.596 64.747 63.200 -0.082 0.000 1.078 99 S HN 1.207 nan 8.310 nan 0.000 0.477 100 A N 3.381 126.174 122.820 -0.045 0.000 2.301 100 A HA 0.688 5.008 4.320 0.000 0.000 0.287 100 A C 0.235 177.770 177.584 -0.082 0.000 1.274 100 A CA -0.529 51.505 52.037 -0.004 0.000 0.865 100 A CB 0.036 19.087 19.000 0.084 0.000 1.324 100 A HN 0.865 nan 8.150 nan 0.000 0.508 101 E N -0.883 119.229 120.200 -0.146 0.000 2.409 101 E HA 0.339 4.689 4.350 0.000 0.000 0.257 101 E C -0.925 175.405 176.600 -0.449 0.000 1.150 101 E CA -0.241 55.990 56.400 -0.282 0.000 0.942 101 E CB 0.652 30.120 29.700 -0.387 0.000 0.979 101 E HN 0.303 nan 8.360 nan 0.000 0.447 102 V N 2.439 122.117 119.914 -0.394 0.000 2.383 102 V HA 0.202 4.322 4.120 0.000 0.000 0.275 102 V C -0.698 175.167 176.094 -0.382 0.000 1.036 102 V CA -0.391 61.716 62.300 -0.322 0.000 0.889 102 V CB -0.191 31.543 31.823 -0.150 0.000 0.985 102 V HN 0.482 nan 8.190 nan 0.000 0.459 103 Y N 2.228 122.520 120.300 -0.014 0.000 2.446 103 Y HA 0.678 5.228 4.550 -0.000 0.000 0.338 103 Y C 0.825 176.711 175.900 -0.024 0.000 1.055 103 Y CA -0.808 57.277 58.100 -0.025 0.000 1.101 103 Y CB 2.297 40.733 38.460 -0.040 0.000 1.221 103 Y HN 0.699 nan 8.280 nan 0.000 0.460 104 T N -2.562 112.081 114.554 0.147 0.000 2.908 104 T HA 0.321 4.671 4.350 0.000 0.000 0.290 104 T C 0.370 175.100 174.700 0.050 0.000 1.034 104 T CA -0.985 61.158 62.100 0.072 0.000 1.010 104 T CB 1.894 70.790 68.868 0.046 0.000 1.068 104 T HN 0.701 nan 8.240 nan 0.000 0.481 105 E N 0.685 120.902 120.200 0.028 0.000 2.153 105 E HA -0.091 4.259 4.350 0.000 0.000 0.194 105 E C 2.398 179.006 176.600 0.013 0.000 0.988 105 E CA 1.351 57.757 56.400 0.011 0.000 0.811 105 E CB -0.185 29.518 29.700 0.006 0.000 0.746 105 E HN 0.927 nan 8.360 nan 0.000 0.466 106 E N 1.385 121.597 120.200 0.021 0.000 2.472 106 E HA -0.180 4.170 4.350 0.000 0.000 0.200 106 E C 1.176 177.796 176.600 0.034 0.000 1.046 106 E CA 1.364 57.779 56.400 0.025 0.000 0.871 106 E CB -0.454 29.260 29.700 0.024 0.000 0.806 106 E HN 0.203 nan 8.360 nan 0.000 0.533 107 D N -0.154 120.267 120.400 0.035 0.000 2.144 107 D HA 0.113 4.753 4.640 0.000 0.000 0.207 107 D C 2.264 178.585 176.300 0.035 0.000 0.970 107 D CA 1.559 55.585 54.000 0.043 0.000 0.853 107 D CB -0.422 40.408 40.800 0.051 0.000 1.007 107 D HN 0.444 nan 8.370 nan 0.000 0.469 108 A N 0.825 123.639 122.820 -0.009 0.000 2.067 108 A HA 0.094 4.414 4.320 0.000 0.000 0.219 108 A C 2.121 179.737 177.584 0.053 0.000 1.158 108 A CA 1.484 53.513 52.037 -0.014 0.000 0.661 108 A CB -0.487 18.466 19.000 -0.077 0.000 0.801 108 A HN 0.197 nan 8.150 nan 0.000 0.452 109 A N -1.435 121.409 122.820 0.041 0.000 2.216 109 A HA 0.384 4.704 4.320 0.000 0.000 0.214 109 A C 1.416 179.034 177.584 0.056 0.000 1.160 109 A CA 1.499 53.560 52.037 0.041 0.000 0.725 109 A CB -0.598 18.418 19.000 0.027 0.000 0.784 109 A HN 1.129 nan 8.150 nan 0.000 0.472 110 S N -1.132 114.618 115.700 0.084 0.000 2.407 110 S HA 0.531 5.001 4.470 0.000 0.000 0.166 110 S C -0.662 174.027 174.600 0.149 0.000 1.445 110 S CA -0.420 57.831 58.200 0.086 0.000 1.260 110 S CB -0.107 63.132 63.200 0.065 0.000 1.401 110 S HN 0.390 nan 8.310 nan 0.000 0.379 111 Y N 1.366 121.666 120.300 -0.001 0.000 2.338 111 Y HA 0.563 5.113 4.550 -0.000 0.000 0.333 111 Y C -0.704 175.197 175.900 0.001 0.000 0.968 111 Y CA -0.935 57.165 58.100 -0.001 0.000 1.123 111 Y CB 1.632 40.084 38.460 -0.014 0.000 1.165 111 Y HN 0.065 nan 8.280 nan 0.000 0.452 112 V N 7.849 127.482 119.914 -0.467 0.000 2.299 112 V HA 0.186 4.306 4.120 0.000 0.000 0.255 112 V C 0.020 175.798 176.094 -0.527 0.000 1.100 112 V CA -0.641 61.444 62.300 -0.358 0.000 0.938 112 V CB -0.231 31.464 31.823 -0.214 0.000 1.139 112 V HN 0.748 nan 8.190 nan 0.000 0.490 113 R N 2.785 123.060 120.500 -0.376 0.000 2.513 113 R HA 0.028 4.368 4.340 0.000 0.000 0.333 113 R C 0.091 176.315 176.300 -0.127 0.000 0.925 113 R CA -0.275 55.699 56.100 -0.211 0.000 1.072 113 R CB 0.184 30.483 30.300 -0.002 0.000 0.914 113 R HN 0.460 nan 8.270 nan 0.000 0.408 114 K N 2.850 123.190 120.400 -0.101 0.000 2.286 114 K HA 0.142 4.462 4.320 0.000 0.000 0.256 114 K C -0.936 175.687 176.600 0.038 0.000 0.999 114 K CA -0.105 56.169 56.287 -0.020 0.000 0.908 114 K CB 0.945 33.464 32.500 0.031 0.000 0.981 114 K HN 0.499 nan 8.250 nan 0.000 0.500 115 V N 4.524 124.468 119.914 0.050 0.000 2.668 115 V HA 0.367 4.487 4.120 0.000 0.000 0.304 115 V C -0.628 175.518 176.094 0.087 0.000 1.071 115 V CA -0.613 61.727 62.300 0.067 0.000 0.894 115 V CB 1.639 33.487 31.823 0.042 0.000 1.008 115 V HN 0.665 nan 8.190 nan 0.000 0.425 116 I N 4.741 125.381 120.570 0.116 0.000 2.925 116 I HA 0.305 4.475 4.170 0.000 0.000 0.296 116 I C -2.436 173.760 176.117 0.131 0.000 1.413 116 I CA -1.550 59.839 61.300 0.148 0.000 0.932 116 I CB 1.310 39.451 38.000 0.236 0.000 1.873 116 I HN 0.438 nan 8.210 nan 0.000 0.619 117 P HA -0.181 nan 4.420 nan 0.000 0.266 117 P C -0.753 176.577 177.300 0.050 0.000 1.118 117 P CA 1.029 64.166 63.100 0.062 0.000 0.749 117 P CB 0.241 31.979 31.700 0.063 0.000 0.708 118 K N 1.941 122.340 120.400 -0.001 0.000 2.581 118 K HA 0.208 4.528 4.320 0.000 0.000 0.249 118 K C -0.520 176.069 176.600 -0.019 0.000 0.966 118 K CA -0.802 55.451 56.287 -0.056 0.000 0.811 118 K CB 1.308 33.649 32.500 -0.264 0.000 1.223 118 K HN 0.451 nan 8.250 nan 0.000 0.438 119 D N 0.593 121.003 120.400 0.016 0.000 2.354 119 D HA -0.139 4.501 4.640 0.000 0.000 0.238 119 D C 1.013 177.357 176.300 0.074 0.000 1.250 119 D CA -0.115 53.919 54.000 0.057 0.000 0.911 119 D CB 0.470 41.308 40.800 0.064 0.000 1.163 119 D HN 0.466 nan 8.370 nan 0.000 0.456 120 Y N 1.170 121.457 120.300 -0.021 0.000 2.151 120 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 120 Y C 2.804 178.684 175.900 -0.034 0.000 1.166 120 Y CA 3.126 61.212 58.100 -0.023 0.000 1.163 120 Y CB -0.967 37.486 38.460 -0.010 0.000 0.974 120 Y HN 0.583 nan 8.280 nan 0.000 0.511 121 K N -0.326 120.045 120.400 -0.049 0.000 2.089 121 K HA -0.263 4.057 4.320 0.000 0.000 0.210 121 K C 2.079 178.550 176.600 -0.215 0.000 1.048 121 K CA 2.617 58.820 56.287 -0.139 0.000 0.926 121 K CB -2.088 30.393 32.500 -0.032 0.000 0.714 121 K HN 0.690 nan 8.250 nan 0.000 0.448 122 T N -1.830 112.612 114.554 -0.187 0.000 2.894 122 T HA -0.037 4.313 4.350 0.000 0.000 0.258 122 T C 2.158 176.622 174.700 -0.393 0.000 1.043 122 T CA 1.251 63.185 62.100 -0.277 0.000 1.141 122 T CB -0.116 68.569 68.868 -0.307 0.000 0.873 122 T HN 0.260 nan 8.240 nan 0.000 0.449 123 M N 1.877 121.291 119.600 -0.311 0.000 2.144 123 M HA 0.024 4.504 4.480 0.000 0.000 0.260 123 M C 2.814 178.968 176.300 -0.244 0.000 1.067 123 M CA 1.789 56.962 55.300 -0.211 0.000 1.095 123 M CB -1.678 30.924 32.600 0.004 0.000 1.365 123 M HN 0.542 nan 8.290 nan 0.000 0.406 124 A N 0.456 123.000 122.820 -0.460 0.000 1.841 124 A HA -0.056 4.264 4.320 0.000 0.000 0.216 124 A C 2.481 179.904 177.584 -0.269 0.000 1.199 124 A CA 2.580 54.332 52.037 -0.474 0.000 0.621 124 A CB -1.199 17.352 19.000 -0.748 0.000 0.835 124 A HN 0.476 nan 8.150 nan 0.000 0.445 125 A N -0.834 121.824 122.820 -0.270 0.000 1.883 125 A HA -0.102 4.219 4.320 0.000 0.000 0.217 125 A C 2.084 179.522 177.584 -0.242 0.000 1.186 125 A CA 1.898 53.811 52.037 -0.206 0.000 0.624 125 A CB -0.762 18.132 19.000 -0.177 0.000 0.822 125 A HN 0.442 nan 8.150 nan 0.000 0.444 126 L N -0.391 120.591 121.223 -0.400 0.000 2.081 126 L HA -0.213 4.127 4.340 0.000 0.000 0.212 126 L C 2.968 179.617 176.870 -0.368 0.000 1.080 126 L CA 1.928 56.378 54.840 -0.650 0.000 0.754 126 L CB -0.747 40.545 42.059 -1.278 0.000 0.893 126 L HN 0.429 nan 8.230 nan 0.000 0.433 127 A N -0.550 122.256 122.820 -0.023 0.000 1.902 127 A HA -0.193 4.127 4.320 0.000 0.000 0.217 127 A C 2.414 180.055 177.584 0.095 0.000 1.181 127 A CA 2.312 54.513 52.037 0.273 0.000 0.623 127 A CB -0.684 18.420 19.000 0.173 0.000 0.818 127 A HN 0.362 nan 8.150 nan 0.000 0.443 128 K N -0.826 119.570 120.400 -0.007 0.000 2.374 128 K HA 0.650 4.970 4.320 0.000 0.000 0.196 128 K C 1.784 178.364 176.600 -0.034 0.000 1.023 128 K CA 1.078 57.356 56.287 -0.015 0.000 1.103 128 K CB -0.757 31.727 32.500 -0.027 0.000 0.848 128 K HN 0.743 nan 8.250 nan 0.000 0.528 129 A N 0.972 123.749 122.820 -0.072 0.000 1.975 129 A HA 0.251 4.571 4.320 0.000 0.000 0.215 129 A C 1.745 179.299 177.584 -0.051 0.000 1.170 129 A CA 1.417 53.405 52.037 -0.082 0.000 0.656 129 A CB -0.157 18.751 19.000 -0.154 0.000 0.821 129 A HN 0.874 nan 8.150 nan 0.000 0.449 130 I N -2.066 118.464 120.570 -0.067 0.000 3.762 130 I HA 0.278 4.448 4.170 0.000 0.000 0.333 130 I C 0.987 177.120 176.117 0.027 0.000 1.566 130 I CA 0.260 61.515 61.300 -0.076 0.000 1.129 130 I CB -0.035 37.688 38.000 -0.462 0.000 1.218 130 I HN 0.339 nan 8.210 nan 0.000 0.456 131 E N 1.617 121.836 120.200 0.033 0.000 2.285 131 E HA -0.001 4.349 4.350 0.000 0.000 0.194 131 E C 1.487 178.104 176.600 0.029 0.000 0.997 131 E CA 1.085 57.508 56.400 0.038 0.000 0.845 131 E CB -0.027 29.686 29.700 0.022 0.000 0.782 131 E HN 0.499 nan 8.360 nan 0.000 0.491 132 K N 1.198 121.618 120.400 0.034 0.000 2.537 132 K HA 0.201 4.521 4.320 0.000 0.000 0.206 132 K C -0.213 176.418 176.600 0.052 0.000 1.041 132 K CA 0.120 56.424 56.287 0.028 0.000 1.090 132 K CB -0.212 32.301 32.500 0.022 0.000 0.833 132 K HN 0.219 nan 8.250 nan 0.000 0.493 133 N N 0.186 118.941 118.700 0.091 0.000 2.422 133 N HA 0.163 4.903 4.740 0.000 0.000 0.266 133 N C 1.117 176.711 175.510 0.139 0.000 1.007 133 N CA 0.044 53.168 53.050 0.124 0.000 0.941 133 N CB 1.847 40.441 38.487 0.178 0.000 1.115 133 N HN -0.021 nan 8.380 nan 0.000 0.492 134 V N 5.149 125.118 119.914 0.093 0.000 2.313 134 V HA -0.234 3.886 4.120 0.000 0.000 0.253 134 V C 1.158 177.328 176.094 0.127 0.000 1.070 134 V CA 1.927 64.294 62.300 0.111 0.000 1.057 134 V CB -0.611 31.259 31.823 0.078 0.000 0.653 134 V HN 0.755 nan 8.190 nan 0.000 0.450 135 L N -1.469 119.765 121.223 0.017 0.000 2.645 135 L HA 0.253 4.593 4.340 0.000 0.000 0.234 135 L C 1.198 177.905 176.870 -0.271 0.000 1.165 135 L CA 0.311 55.073 54.840 -0.129 0.000 0.944 135 L CB -0.187 41.653 42.059 -0.366 0.000 1.149 135 L HN 0.357 nan 8.230 nan 0.000 0.446 136 F N -2.142 117.837 119.950 0.049 0.000 2.883 136 F HA 0.019 4.546 4.527 0.000 0.000 0.351 136 F C 2.017 177.819 175.800 0.003 0.000 0.970 136 F CA -0.000 58.029 58.000 0.050 0.000 1.130 136 F CB 0.367 39.400 39.000 0.054 0.000 1.015 136 F HN -0.039 nan 8.300 nan 0.000 0.585 137 S N -1.266 114.508 115.700 0.124 0.000 2.679 137 S HA 0.140 4.610 4.470 0.000 0.000 0.233 137 S C 0.622 175.061 174.600 -0.269 0.000 0.951 137 S CA 0.190 58.352 58.200 -0.063 0.000 0.973 137 S CB -0.659 62.467 63.200 -0.124 0.000 0.778 137 S HN 0.348 nan 8.310 nan 0.000 0.477 138 H N 0.418 119.506 119.070 0.030 0.000 3.398 138 H HA 0.401 4.957 4.556 0.000 0.000 0.260 138 H C -0.172 175.141 175.328 -0.025 0.000 1.189 138 H CA -0.220 55.827 56.048 -0.002 0.000 1.145 138 H CB 0.620 30.376 29.762 -0.011 0.000 1.599 138 H HN 0.402 nan 8.280 nan 0.000 0.615 139 L N 2.150 123.410 121.223 0.061 0.000 2.322 139 L HA 0.291 4.631 4.340 0.000 0.000 0.279 139 L C 0.325 177.181 176.870 -0.023 0.000 1.036 139 L CA -1.227 53.610 54.840 -0.006 0.000 0.807 139 L CB 1.319 43.346 42.059 -0.053 0.000 1.226 139 L HN 0.069 nan 8.230 nan 0.000 0.433 140 D N -0.111 120.266 120.400 -0.037 0.000 2.363 140 D HA -0.021 4.619 4.640 0.000 0.000 0.240 140 D C 0.503 176.763 176.300 -0.068 0.000 1.236 140 D CA -0.411 53.564 54.000 -0.042 0.000 0.927 140 D CB 0.793 41.571 40.800 -0.036 0.000 1.150 140 D HN 0.493 nan 8.370 nan 0.000 0.458 141 D N 0.183 120.545 120.400 -0.063 0.000 2.116 141 D HA -0.200 4.440 4.640 0.000 0.000 0.193 141 D C 1.237 177.480 176.300 -0.095 0.000 0.998 141 D CA 1.426 55.376 54.000 -0.083 0.000 0.836 141 D CB -0.313 40.456 40.800 -0.051 0.000 0.951 141 D HN 0.461 nan 8.370 nan 0.000 0.449 142 N N 0.425 119.085 118.700 -0.067 0.000 2.519 142 N HA -0.106 4.635 4.740 0.000 0.000 0.186 142 N C 1.339 176.805 175.510 -0.073 0.000 1.062 142 N CA 0.724 53.738 53.050 -0.059 0.000 0.910 142 N CB 0.132 38.594 38.487 -0.043 0.000 0.958 142 N HN 0.401 nan 8.380 nan 0.000 0.445 143 E N -0.616 119.527 120.200 -0.096 0.000 2.228 143 E HA 0.141 4.491 4.350 0.000 0.000 0.197 143 E C 1.476 177.986 176.600 -0.149 0.000 0.909 143 E CA -0.102 56.232 56.400 -0.110 0.000 0.911 143 E CB 0.111 29.742 29.700 -0.116 0.000 0.887 143 E HN 0.092 nan 8.360 nan 0.000 0.481 144 R N 0.770 121.149 120.500 -0.201 0.000 2.293 144 R HA -0.049 4.291 4.340 0.000 0.000 0.219 144 R C 2.048 177.945 176.300 -0.672 0.000 1.091 144 R CA 1.037 56.898 56.100 -0.399 0.000 1.004 144 R CB 0.052 30.130 30.300 -0.369 0.000 0.865 144 R HN -0.000 nan 8.270 nan 0.000 0.469 145 S N -0.547 114.960 115.700 -0.323 0.000 2.502 145 S HA -0.007 4.463 4.470 0.000 0.000 0.228 145 S C 1.138 175.708 174.600 -0.050 0.000 1.061 145 S CA 0.184 58.269 58.200 -0.191 0.000 0.935 145 S CB 0.199 63.346 63.200 -0.090 0.000 0.809 145 S HN 0.269 nan 8.310 nan 0.000 0.510 146 D N 1.260 121.633 120.400 -0.045 0.000 2.178 146 D HA -0.013 4.627 4.640 0.000 0.000 0.201 146 D C 1.571 177.913 176.300 0.071 0.000 0.980 146 D CA 0.703 54.711 54.000 0.013 0.000 0.842 146 D CB -0.117 40.678 40.800 -0.008 0.000 0.948 146 D HN 0.375 nan 8.370 nan 0.000 0.472 147 I N -0.613 120.001 120.570 0.072 0.000 2.876 147 I HA -0.035 4.135 4.170 0.000 0.000 0.264 147 I C 1.548 177.913 176.117 0.415 0.000 1.204 147 I CA 0.496 61.932 61.300 0.226 0.000 1.485 147 I CB 0.011 38.175 38.000 0.272 0.000 1.103 147 I HN -0.067 nan 8.210 nan 0.000 0.446 148 F N -0.391 119.595 119.950 0.060 0.000 2.797 148 F HA -0.023 4.505 4.527 0.000 0.000 0.302 148 F C 1.725 177.495 175.800 -0.051 0.000 1.130 148 F CA -0.335 57.647 58.000 -0.030 0.000 1.387 148 F CB 0.170 39.121 39.000 -0.081 0.000 1.107 148 F HN 0.113 nan 8.300 nan 0.000 0.577 149 D N 0.587 121.100 120.400 0.189 0.000 2.320 149 D HA -0.019 4.621 4.640 0.000 0.000 0.228 149 D C 2.385 178.774 176.300 0.148 0.000 0.978 149 D CA 0.979 55.050 54.000 0.119 0.000 0.905 149 D CB -0.450 40.407 40.800 0.095 0.000 1.051 149 D HN 0.115 nan 8.370 nan 0.000 0.471 150 A N 1.770 124.699 122.820 0.181 0.000 1.958 150 A HA -0.184 4.136 4.320 0.000 0.000 0.221 150 A C 1.427 179.191 177.584 0.300 0.000 1.178 150 A CA 0.901 53.078 52.037 0.232 0.000 0.642 150 A CB -0.788 18.362 19.000 0.249 0.000 0.816 150 A HN 0.243 nan 8.150 nan 0.000 0.453 151 M N 0.237 119.973 119.600 0.228 0.000 2.226 151 M HA 0.140 4.620 4.480 0.000 0.000 0.352 151 M C -0.405 176.084 176.300 0.315 0.000 1.226 151 M CA 0.562 55.945 55.300 0.138 0.000 0.943 151 M CB -0.223 32.395 32.600 0.029 0.000 1.805 151 M HN 0.474 nan 8.290 nan 0.000 0.465 152 F N 2.627 122.772 119.950 0.325 0.000 2.522 152 F HA 0.784 5.311 4.527 0.000 0.000 0.324 152 F C -2.753 173.123 175.800 0.127 0.000 1.077 152 F CA -3.559 54.604 58.000 0.272 0.000 0.944 152 F CB -0.029 39.060 39.000 0.148 0.000 1.175 152 F HN 0.287 nan 8.300 nan 0.000 0.468 153 P HA 0.294 nan 4.420 nan 0.000 0.271 153 P C -1.042 176.224 177.300 -0.056 0.000 1.216 153 P CA -0.316 62.542 63.100 -0.403 0.000 0.776 153 P CB 1.414 32.883 31.700 -0.385 0.000 0.881 154 V N 2.575 122.416 119.914 -0.122 0.000 2.610 154 V HA 0.269 4.389 4.120 0.000 0.000 0.298 154 V C -0.342 175.765 176.094 0.022 0.000 1.067 154 V CA -0.329 62.004 62.300 0.054 0.000 0.894 154 V CB 1.869 33.861 31.823 0.283 0.000 1.015 154 V HN 0.484 nan 8.190 nan 0.000 0.432 155 S N 4.138 119.790 115.700 -0.080 0.000 2.681 155 S HA 0.944 5.414 4.470 0.000 0.000 0.299 155 S C -1.034 173.472 174.600 -0.156 0.000 1.113 155 S CA -0.481 57.705 58.200 -0.024 0.000 1.013 155 S CB 1.779 64.932 63.200 -0.080 0.000 1.076 155 S HN 0.453 nan 8.310 nan 0.000 0.534 156 F N 0.180 120.090 119.950 -0.066 0.000 2.686 156 F HA 0.590 5.117 4.527 0.000 0.000 0.311 156 F C -0.442 175.333 175.800 -0.042 0.000 1.128 156 F CA -1.167 56.802 58.000 -0.052 0.000 0.946 156 F CB 1.128 40.093 39.000 -0.059 0.000 1.336 156 F HN 0.519 nan 8.300 nan 0.000 0.457 157 I N 0.173 120.847 120.570 0.172 0.000 2.797 157 I HA 0.906 5.076 4.170 0.000 0.000 0.307 157 I C -0.035 176.137 176.117 0.091 0.000 1.033 157 I CA -1.331 60.022 61.300 0.088 0.000 1.071 157 I CB 1.637 39.661 38.000 0.040 0.000 1.255 157 I HN 0.682 nan 8.210 nan 0.000 0.445 158 A N 3.221 126.074 122.820 0.055 0.000 2.587 158 A HA 0.377 4.697 4.320 0.000 0.000 0.233 158 A C 1.426 179.034 177.584 0.040 0.000 1.049 158 A CA 0.927 52.989 52.037 0.042 0.000 0.754 158 A CB -0.932 18.087 19.000 0.031 0.000 0.977 158 A HN 2.003 nan 8.150 nan 0.000 0.509 159 G N 0.989 109.806 108.800 0.029 0.000 2.241 159 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 159 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 159 G C 0.075 174.984 174.900 0.015 0.000 0.998 159 G CA 0.393 45.502 45.100 0.015 0.000 0.621 159 G HN 0.910 nan 8.290 nan 0.000 0.519 160 E N 1.885 122.121 120.200 0.060 0.000 2.257 160 E HA 0.365 4.715 4.350 0.000 0.000 0.278 160 E C -0.091 176.538 176.600 0.047 0.000 1.049 160 E CA 0.020 56.490 56.400 0.117 0.000 0.876 160 E CB 0.585 30.474 29.700 0.315 0.000 1.035 160 E HN 0.193 nan 8.360 nan 0.000 0.419 161 T N 2.971 117.537 114.554 0.019 0.000 2.761 161 T HA 0.006 4.356 4.350 0.000 0.000 0.287 161 T C 1.486 176.176 174.700 -0.017 0.000 0.931 161 T CA -0.349 61.720 62.100 -0.052 0.000 1.164 161 T CB 0.706 69.546 68.868 -0.046 0.000 0.876 161 T HN 0.221 nan 8.240 nan 0.000 0.534 162 V N 4.360 124.140 119.914 -0.222 0.000 2.283 162 V HA 0.070 4.190 4.120 0.000 0.000 0.243 162 V C 1.024 177.072 176.094 -0.076 0.000 1.039 162 V CA 1.315 63.407 62.300 -0.346 0.000 1.016 162 V CB -0.375 31.015 31.823 -0.723 0.000 0.650 162 V HN 0.855 nan 8.190 nan 0.000 0.449 163 I N -2.381 118.132 120.570 -0.095 0.000 2.865 163 I HA 0.662 4.832 4.170 0.000 0.000 0.302 163 I C -1.122 174.976 176.117 -0.032 0.000 1.140 163 I CA -0.714 60.591 61.300 0.009 0.000 1.021 163 I CB 2.291 40.347 38.000 0.092 0.000 1.233 163 I HN 0.041 nan 8.210 nan 0.000 0.427 164 Q N 3.616 123.420 119.800 0.007 0.000 2.359 164 Q HA 0.299 4.639 4.340 0.000 0.000 0.274 164 Q C -1.179 174.825 176.000 0.007 0.000 1.074 164 Q CA -0.654 55.140 55.803 -0.014 0.000 0.810 164 Q CB 2.889 31.616 28.738 -0.017 0.000 1.342 164 Q HN 0.899 nan 8.270 nan 0.000 0.427 165 Q N 0.557 120.355 119.800 -0.004 0.000 2.379 165 Q HA 0.072 4.412 4.340 0.000 0.000 0.320 165 Q C 0.854 176.866 176.000 0.020 0.000 1.153 165 Q CA 2.243 58.051 55.803 0.009 0.000 0.993 165 Q CB 0.094 28.834 28.738 0.003 0.000 1.265 165 Q HN 0.956 nan 8.270 nan 0.000 0.423 166 G N 2.689 111.506 108.800 0.028 0.000 2.458 166 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 166 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 166 G C -0.406 174.518 174.900 0.040 0.000 1.113 166 G CA 0.234 45.353 45.100 0.031 0.000 0.655 166 G HN 0.721 nan 8.290 nan 0.000 0.513 167 D N 1.814 122.240 120.400 0.044 0.000 2.424 167 D HA 0.434 5.074 4.640 0.000 0.000 0.244 167 D C 0.665 177.006 176.300 0.069 0.000 1.134 167 D CA 0.102 54.136 54.000 0.056 0.000 0.881 167 D CB 1.063 41.900 40.800 0.061 0.000 1.191 167 D HN 0.603 nan 8.370 nan 0.000 0.445 168 E N 0.541 120.785 120.200 0.073 0.000 2.383 168 E HA 0.341 4.691 4.350 0.000 0.000 0.264 168 E C 0.921 177.578 176.600 0.095 0.000 1.050 168 E CA -0.605 55.844 56.400 0.082 0.000 0.896 168 E CB 0.759 30.507 29.700 0.079 0.000 0.982 168 E HN 0.462 nan 8.360 nan 0.000 0.424 169 G N 2.208 111.061 108.800 0.089 0.000 2.332 169 G HA2 -0.086 3.874 3.960 0.000 0.000 0.311 169 G HA3 -0.086 3.874 3.960 0.000 0.000 0.311 169 G C 0.070 175.032 174.900 0.105 0.000 1.392 169 G CA 0.784 45.940 45.100 0.092 0.000 1.110 169 G HN 0.830 nan 8.290 nan 0.000 0.594 170 D N -3.319 117.137 120.400 0.093 0.000 2.433 170 D HA -0.093 4.547 4.640 0.000 0.000 0.526 170 D C 0.033 176.389 176.300 0.093 0.000 0.339 170 D CA 0.140 54.203 54.000 0.105 0.000 0.970 170 D CB -0.842 40.036 40.800 0.130 0.000 1.859 170 D HN 0.481 nan 8.370 nan 0.000 0.552 171 N N -0.154 118.588 118.700 0.070 0.000 2.240 171 N HA 0.482 5.222 4.740 0.000 0.000 0.302 171 N C -1.440 173.857 175.510 -0.355 0.000 1.106 171 N CA -0.592 52.408 53.050 -0.083 0.000 0.778 171 N CB 2.432 40.849 38.487 -0.117 0.000 1.431 171 N HN 0.020 nan 8.380 nan 0.000 0.479 172 F N 2.206 121.829 119.950 -0.546 0.000 2.404 172 F HA 0.469 4.996 4.527 0.000 0.000 0.339 172 F C -1.150 174.170 175.800 -0.801 0.000 1.105 172 F CA -0.505 57.200 58.000 -0.492 0.000 1.087 172 F CB 0.613 39.492 39.000 -0.202 0.000 1.143 172 F HN 0.411 nan 8.300 nan 0.000 0.491 173 Y N 3.941 123.596 120.300 -1.075 0.000 2.446 173 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 173 Y C -0.885 174.211 175.900 -1.342 0.000 0.984 173 Y CA -1.206 56.220 58.100 -1.124 0.000 1.058 173 Y CB 2.038 39.861 38.460 -1.061 0.000 1.220 173 Y HN 0.287 nan 8.280 nan 0.000 0.455 174 V N 4.877 124.385 119.914 -0.677 0.000 2.443 174 V HA 0.321 4.441 4.120 0.000 0.000 0.293 174 V C -0.269 175.689 176.094 -0.227 0.000 1.021 174 V CA -0.867 61.145 62.300 -0.480 0.000 0.848 174 V CB 1.081 32.675 31.823 -0.383 0.000 0.998 174 V HN 0.540 nan 8.190 nan 0.000 0.424 175 I N 3.450 123.916 120.570 -0.174 0.000 2.813 175 I HA 0.082 4.252 4.170 0.000 0.000 0.287 175 I C 1.093 177.197 176.117 -0.021 0.000 1.196 175 I CA 0.820 62.073 61.300 -0.078 0.000 1.421 175 I CB 0.311 38.294 38.000 -0.028 0.000 1.365 175 I HN 0.751 nan 8.210 nan 0.000 0.591 176 D N 1.603 121.999 120.400 -0.007 0.000 2.502 176 D HA 0.142 4.782 4.640 0.000 0.000 0.232 176 D C -0.293 176.019 176.300 0.019 0.000 1.137 176 D CA 0.110 54.143 54.000 0.055 0.000 0.827 176 D CB 0.568 41.424 40.800 0.095 0.000 1.141 176 D HN 0.660 nan 8.370 nan 0.000 0.517 177 Q N -1.941 117.854 119.800 -0.008 0.000 2.973 177 Q HA 0.443 4.783 4.340 0.000 0.000 0.313 177 Q C -0.164 175.831 176.000 -0.008 0.000 0.860 177 Q CA -0.871 54.929 55.803 -0.004 0.000 0.780 177 Q CB 0.296 29.033 28.738 -0.002 0.000 1.485 177 Q HN 0.125 nan 8.270 nan 0.000 0.453 178 G N 0.191 108.991 108.800 -0.001 0.000 2.916 178 G HA2 -0.155 3.805 3.960 0.000 0.000 0.533 178 G HA3 -0.155 3.805 3.960 0.000 0.000 0.533 178 G C -1.126 173.776 174.900 0.003 0.000 1.516 178 G CA 0.143 45.244 45.100 0.002 0.000 0.944 178 G HN 0.733 nan 8.290 nan 0.000 0.555 179 E N -0.565 119.640 120.200 0.008 0.000 2.317 179 E HA 0.658 5.008 4.350 0.000 0.000 0.270 179 E C -0.062 176.543 176.600 0.009 0.000 0.885 179 E CA -0.750 55.659 56.400 0.015 0.000 0.760 179 E CB 1.735 31.454 29.700 0.033 0.000 1.227 179 E HN 0.554 nan 8.360 nan 0.000 0.434 180 M N 1.355 120.953 119.600 -0.003 0.000 2.591 180 M HA 0.385 4.865 4.480 0.000 0.000 0.306 180 M C -1.323 174.968 176.300 -0.015 0.000 1.190 180 M CA -0.894 54.389 55.300 -0.028 0.000 0.889 180 M CB 1.965 34.495 32.600 -0.116 0.000 1.728 180 M HN 0.260 nan 8.290 nan 0.000 0.458 181 D N 1.514 121.943 120.400 0.049 0.000 2.168 181 D HA 0.464 5.104 4.640 0.000 0.000 0.246 181 D C -0.932 175.280 176.300 -0.146 0.000 1.050 181 D CA -0.304 53.691 54.000 -0.008 0.000 0.857 181 D CB 2.003 43.022 40.800 0.365 0.000 1.169 181 D HN 0.202 nan 8.370 nan 0.000 0.453 182 V N 2.687 122.272 119.914 -0.549 0.000 2.370 182 V HA 0.238 4.358 4.120 0.000 0.000 0.283 182 V C -0.787 175.007 176.094 -0.499 0.000 1.023 182 V CA -0.696 61.364 62.300 -0.401 0.000 0.857 182 V CB 0.235 31.792 31.823 -0.443 0.000 0.985 182 V HN 0.348 nan 8.190 nan 0.000 0.443 183 Y N 3.184 123.298 120.300 -0.310 0.000 2.360 183 Y HA 0.674 5.224 4.550 0.000 0.000 0.337 183 Y C 0.070 175.880 175.900 -0.150 0.000 1.039 183 Y CA -1.243 56.739 58.100 -0.196 0.000 1.109 183 Y CB 1.974 40.379 38.460 -0.092 0.000 1.201 183 Y HN 0.340 nan 8.280 nan 0.000 0.458 184 V N 3.174 123.093 119.914 0.009 0.000 2.380 184 V HA 0.273 4.393 4.120 0.000 0.000 0.286 184 V C -0.748 175.363 176.094 0.028 0.000 1.015 184 V CA -1.482 60.815 62.300 -0.006 0.000 0.834 184 V CB 0.861 32.656 31.823 -0.048 0.000 1.009 184 V HN 0.927 nan 8.190 nan 0.000 0.428 185 N N 4.114 122.836 118.700 0.036 0.000 2.756 185 N HA -0.194 4.546 4.740 0.000 0.000 0.248 185 N C 0.294 175.844 175.510 0.065 0.000 1.062 185 N CA 0.824 53.897 53.050 0.039 0.000 0.696 185 N CB -1.248 37.256 38.487 0.028 0.000 0.946 185 N HN 0.885 nan 8.380 nan 0.000 0.548 186 N N -1.729 117.029 118.700 0.096 0.000 2.727 186 N HA -0.237 4.503 4.740 0.000 0.000 0.249 186 N C -0.764 174.868 175.510 0.204 0.000 1.048 186 N CA 1.207 54.344 53.050 0.146 0.000 0.714 186 N CB -0.448 38.086 38.487 0.079 0.000 0.959 186 N HN 0.645 nan 8.380 nan 0.000 0.544 187 E N -0.229 120.087 120.200 0.194 0.000 2.302 187 E HA 0.196 4.546 4.350 0.000 0.000 0.263 187 E C -0.996 175.636 176.600 0.055 0.000 0.897 187 E CA -0.590 55.898 56.400 0.146 0.000 0.809 187 E CB 0.530 30.281 29.700 0.085 0.000 1.270 187 E HN 0.272 nan 8.360 nan 0.000 0.410 188 W N 5.098 126.238 121.300 -0.266 0.000 2.676 188 W HA 0.022 4.682 4.660 0.000 0.000 0.359 188 W C 0.561 176.893 176.519 -0.312 0.000 1.291 188 W CA 0.878 57.866 57.345 -0.594 0.000 1.279 188 W CB 0.306 29.443 29.460 -0.538 0.000 1.336 188 W HN 0.731 nan 8.180 nan 0.000 0.584 189 A N 3.734 126.214 122.820 -0.567 0.000 2.014 189 A HA 0.228 4.548 4.320 0.000 0.000 0.210 189 A C 0.880 178.005 177.584 -0.765 0.000 1.188 189 A CA 1.440 53.235 52.037 -0.403 0.000 0.731 189 A CB 0.164 18.991 19.000 -0.289 0.000 0.858 189 A HN 0.535 nan 8.150 nan 0.000 0.464 190 T N -2.567 111.035 114.554 -1.586 0.000 2.658 190 T HA 0.471 4.821 4.350 0.000 0.000 0.306 190 T C -1.716 172.195 174.700 -1.315 0.000 1.544 190 T CA 0.424 61.666 62.100 -1.430 0.000 0.991 190 T CB 0.805 69.356 68.868 -0.527 0.000 1.774 190 T HN 0.830 nan 8.240 nan 0.000 0.479 191 S N 0.819 116.251 115.700 -0.448 0.000 2.572 191 S HA 0.706 5.176 4.470 0.000 0.000 0.274 191 S C -0.885 173.679 174.600 -0.060 0.000 1.150 191 S CA -0.079 58.046 58.200 -0.124 0.000 0.944 191 S CB 0.819 64.155 63.200 0.227 0.000 1.071 191 S HN 1.350 nan 8.310 nan 0.000 0.479 192 V N 2.187 122.069 119.914 -0.052 0.000 2.994 192 V HA 1.087 5.207 4.120 0.000 0.000 0.318 192 V C 0.708 176.815 176.094 0.021 0.000 1.085 192 V CA -0.028 62.270 62.300 -0.002 0.000 0.998 192 V CB 1.031 32.873 31.823 0.033 0.000 1.063 192 V HN 1.148 nan 8.190 nan 0.000 0.447 193 G N 0.519 109.336 108.800 0.028 0.000 2.911 193 G HA2 0.610 4.570 3.960 0.000 0.000 0.299 193 G HA3 0.610 4.570 3.960 0.000 0.000 0.299 193 G C -1.110 173.799 174.900 0.014 0.000 1.283 193 G CA -0.898 44.215 45.100 0.022 0.000 0.805 193 G HN 0.774 nan 8.290 nan 0.000 0.548 194 E N -0.460 119.744 120.200 0.006 0.000 2.467 194 E HA 0.346 4.696 4.350 0.000 0.000 0.264 194 E C 1.324 177.919 176.600 -0.009 0.000 1.020 194 E CA 1.761 58.159 56.400 -0.002 0.000 0.945 194 E CB 0.395 30.094 29.700 -0.001 0.000 0.942 194 E HN 1.537 nan 8.360 nan 0.000 0.449 195 G N 1.187 109.973 108.800 -0.023 0.000 2.304 195 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 195 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 195 G C 0.791 175.670 174.900 -0.035 0.000 1.014 195 G CA 0.212 45.290 45.100 -0.037 0.000 0.619 195 G HN 0.871 nan 8.290 nan 0.000 0.525 196 G N -0.344 108.447 108.800 -0.015 0.000 2.525 196 G HA2 0.680 4.640 3.960 0.000 0.000 0.276 196 G HA3 0.680 4.640 3.960 0.000 0.000 0.276 196 G C 0.292 175.173 174.900 -0.032 0.000 1.388 196 G CA 1.319 46.423 45.100 0.008 0.000 1.050 196 G HN 2.038 nan 8.290 nan 0.000 0.520 197 S N -2.168 113.547 115.700 0.024 0.000 2.680 197 S HA 0.564 5.034 4.470 0.000 0.000 0.284 197 S C -1.001 173.671 174.600 0.120 0.000 1.055 197 S CA -0.735 57.395 58.200 -0.117 0.000 0.849 197 S CB 0.813 63.932 63.200 -0.135 0.000 1.068 197 S HN 1.772 nan 8.310 nan 0.000 0.453 198 F N -1.610 118.371 119.950 0.053 0.000 2.745 198 F HA 0.919 5.446 4.527 0.000 0.000 0.316 198 F C 0.939 176.920 175.800 0.301 0.000 1.155 198 F CA -0.354 57.747 58.000 0.168 0.000 0.937 198 F CB 0.736 39.776 39.000 0.066 0.000 1.361 198 F HN 1.673 nan 8.300 nan 0.000 0.472 199 G N 0.267 109.395 108.800 0.546 0.000 2.162 199 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 199 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 199 G C 0.620 175.709 174.900 0.315 0.000 0.976 199 G CA 0.388 45.736 45.100 0.412 0.000 0.655 199 G HN 1.179 nan 8.290 nan 0.000 0.533 200 E N 0.370 120.764 120.200 0.324 0.000 2.453 200 E HA -0.025 4.325 4.350 0.000 0.000 0.207 200 E C 1.552 178.023 176.600 -0.216 0.000 1.212 200 E CA 0.732 57.035 56.400 -0.162 0.000 0.959 200 E CB -0.134 29.477 29.700 -0.149 0.000 0.957 200 E HN 0.637 nan 8.360 nan 0.000 0.540 201 L N -0.999 120.144 121.223 -0.133 0.000 2.920 201 L HA 0.331 4.671 4.340 0.000 0.000 0.257 201 L C 1.729 178.406 176.870 -0.322 0.000 1.150 201 L CA 0.905 55.604 54.840 -0.234 0.000 0.959 201 L CB -0.134 41.819 42.059 -0.177 0.000 1.321 201 L HN 0.127 nan 8.230 nan 0.000 0.555 202 A N 0.952 123.653 122.820 -0.199 0.000 1.872 202 A HA -0.137 4.183 4.320 0.000 0.000 0.214 202 A C 1.896 179.365 177.584 -0.192 0.000 1.187 202 A CA 1.405 53.347 52.037 -0.157 0.000 0.614 202 A CB -0.535 18.447 19.000 -0.030 0.000 0.826 202 A HN 0.408 nan 8.150 nan 0.000 0.442 203 L N 0.267 121.319 121.223 -0.286 0.000 2.283 203 L HA -0.260 4.080 4.340 0.000 0.000 0.217 203 L C 2.215 178.948 176.870 -0.230 0.000 1.104 203 L CA 2.047 56.647 54.840 -0.401 0.000 0.772 203 L CB -1.153 40.277 42.059 -1.048 0.000 0.899 203 L HN 0.724 nan 8.230 nan 0.000 0.439 204 I N -4.352 116.092 120.570 -0.210 0.000 3.172 204 I HA 0.067 4.237 4.170 0.000 0.000 0.278 204 I C 1.698 177.900 176.117 0.142 0.000 1.174 204 I CA 0.548 61.836 61.300 -0.020 0.000 1.445 204 I CB 0.221 38.206 38.000 -0.025 0.000 1.175 204 I HN 0.280 nan 8.210 nan 0.000 0.447 205 Y N -0.050 120.253 120.300 0.005 0.000 3.027 205 Y HA 0.507 5.057 4.550 0.000 0.000 0.315 205 Y C 0.667 176.581 175.900 0.024 0.000 0.943 205 Y CA -0.727 57.385 58.100 0.020 0.000 1.173 205 Y CB -0.963 37.504 38.460 0.012 0.000 1.426 205 Y HN 0.093 nan 8.280 nan 0.000 0.574 206 G N 2.806 111.550 108.800 -0.093 0.000 2.622 206 G HA2 0.037 3.997 3.960 0.000 0.000 0.173 206 G HA3 0.037 3.997 3.960 0.000 0.000 0.173 206 G C -0.101 174.870 174.900 0.118 0.000 0.190 206 G CA 0.876 45.974 45.100 -0.003 0.000 1.082 206 G HN 0.922 nan 8.290 nan 0.000 0.505 207 T N 1.778 116.384 114.554 0.086 0.000 2.883 207 T HA 0.787 5.137 4.350 0.000 0.000 0.284 207 T C -2.781 171.975 174.700 0.093 0.000 1.041 207 T CA -1.857 60.334 62.100 0.152 0.000 1.007 207 T CB 2.125 71.128 68.868 0.224 0.000 1.220 207 T HN 0.340 nan 8.240 nan 0.000 0.552 208 P HA 0.048 nan 4.420 nan 0.000 0.261 208 P C 0.015 177.350 177.300 0.059 0.000 1.173 208 P CA -0.126 63.013 63.100 0.065 0.000 0.760 208 P CB 0.274 32.007 31.700 0.055 0.000 0.783 209 R N 2.995 123.530 120.500 0.058 0.000 2.583 209 R HA 0.004 4.344 4.340 0.000 0.000 0.274 209 R C 1.528 177.850 176.300 0.036 0.000 0.998 209 R CA 0.437 56.570 56.100 0.056 0.000 1.081 209 R CB 0.100 30.435 30.300 0.058 0.000 0.940 209 R HN 0.534 nan 8.270 nan 0.000 0.413 210 A N 2.211 125.049 122.820 0.031 0.000 2.015 210 A HA 0.121 4.441 4.320 0.000 0.000 0.219 210 A C 0.599 178.179 177.584 -0.007 0.000 1.163 210 A CA 1.643 53.689 52.037 0.014 0.000 0.646 210 A CB 0.105 19.114 19.000 0.015 0.000 0.806 210 A HN 0.800 nan 8.150 nan 0.000 0.448 211 A N -3.232 119.574 122.820 -0.023 0.000 2.571 211 A HA 0.511 4.831 4.320 0.000 0.000 0.296 211 A C -0.220 177.323 177.584 -0.069 0.000 1.005 211 A CA -0.214 51.799 52.037 -0.041 0.000 0.682 211 A CB -0.483 18.479 19.000 -0.064 0.000 1.292 211 A HN 0.182 nan 8.150 nan 0.000 0.420 212 T N 0.764 115.288 114.554 -0.051 0.000 2.900 212 T HA 0.481 4.831 4.350 0.000 0.000 0.307 212 T C -0.139 174.490 174.700 -0.118 0.000 1.065 212 T CA 0.100 62.151 62.100 -0.082 0.000 1.105 212 T CB 0.612 69.430 68.868 -0.082 0.000 0.979 212 T HN 1.111 nan 8.240 nan 0.000 0.544 213 V N 4.166 123.963 119.914 -0.195 0.000 2.462 213 V HA 0.350 4.470 4.120 0.000 0.000 0.288 213 V C -0.054 175.902 176.094 -0.230 0.000 1.020 213 V CA -1.024 61.114 62.300 -0.270 0.000 0.857 213 V CB 1.488 32.971 31.823 -0.567 0.000 1.013 213 V HN 0.667 nan 8.190 nan 0.000 0.431 214 K N 2.549 122.867 120.400 -0.135 0.000 2.209 214 K HA 0.837 5.157 4.320 0.000 0.000 0.238 214 K C 0.198 176.734 176.600 -0.107 0.000 1.028 214 K CA -0.618 55.587 56.287 -0.138 0.000 0.935 214 K CB 1.819 34.252 32.500 -0.111 0.000 1.162 214 K HN 0.677 nan 8.250 nan 0.000 0.485 215 A N 1.717 124.487 122.820 -0.083 0.000 2.938 215 A HA 0.196 4.516 4.320 0.000 0.000 0.344 215 A C 0.954 178.541 177.584 0.005 0.000 1.142 215 A CA -0.411 51.586 52.037 -0.067 0.000 0.841 215 A CB -0.017 18.914 19.000 -0.115 0.000 1.083 215 A HN 0.710 nan 8.150 nan 0.000 0.479 216 K N 0.207 120.635 120.400 0.047 0.000 2.054 216 K HA -0.281 4.039 4.320 0.000 0.000 0.227 216 K C 1.329 177.953 176.600 0.041 0.000 1.019 216 K CA 2.696 59.021 56.287 0.065 0.000 0.978 216 K CB -0.418 32.132 32.500 0.083 0.000 0.782 216 K HN 0.822 nan 8.250 nan 0.000 0.454 217 T N -1.811 112.761 114.554 0.031 0.000 2.768 217 T HA 0.266 4.616 4.350 0.000 0.000 0.268 217 T C 0.187 174.903 174.700 0.027 0.000 0.969 217 T CA -1.092 61.024 62.100 0.026 0.000 1.008 217 T CB 0.746 69.627 68.868 0.022 0.000 1.371 217 T HN -0.032 nan 8.240 nan 0.000 0.587 218 N N -0.334 118.382 118.700 0.026 0.000 2.307 218 N HA 0.444 5.184 4.740 0.000 0.000 0.230 218 N C -0.806 174.723 175.510 0.031 0.000 1.297 218 N CA -0.085 52.985 53.050 0.034 0.000 0.884 218 N CB 0.181 38.681 38.487 0.022 0.000 1.115 218 N HN 0.601 nan 8.380 nan 0.000 0.436 219 V N 0.262 120.206 119.914 0.050 0.000 3.120 219 V HA 0.467 4.587 4.120 0.000 0.000 0.303 219 V C -0.546 175.571 176.094 0.039 0.000 1.238 219 V CA -0.938 61.381 62.300 0.032 0.000 1.008 219 V CB 2.429 34.256 31.823 0.006 0.000 1.064 219 V HN 0.494 nan 8.190 nan 0.000 0.434 220 K N 2.341 122.728 120.400 -0.022 0.000 2.535 220 K HA 0.787 5.107 4.320 0.000 0.000 0.250 220 K C -2.145 174.356 176.600 -0.165 0.000 0.948 220 K CA -0.399 55.830 56.287 -0.097 0.000 0.796 220 K CB 1.853 34.273 32.500 -0.133 0.000 1.216 220 K HN 0.529 nan 8.250 nan 0.000 0.432 221 L N 1.913 122.998 121.223 -0.230 0.000 2.250 221 L HA 0.643 4.983 4.340 0.000 0.000 0.252 221 L C -1.115 175.450 176.870 -0.507 0.000 1.054 221 L CA -0.452 54.238 54.840 -0.250 0.000 0.856 221 L CB 1.101 43.103 42.059 -0.096 0.000 1.443 221 L HN 0.567 nan 8.230 nan 0.000 0.427 222 W N -0.237 120.966 121.300 -0.162 0.000 2.499 222 W HA 0.685 5.345 4.660 -0.000 0.000 0.320 222 W C 0.217 176.483 176.519 -0.422 0.000 1.010 222 W CA -0.513 56.676 57.345 -0.259 0.000 1.267 222 W CB 1.852 31.134 29.460 -0.297 0.000 1.316 222 W HN 0.551 nan 8.180 nan 0.000 0.431 223 G N 2.438 110.942 108.800 -0.494 0.000 2.552 223 G HA2 0.843 4.803 3.960 0.000 0.000 0.324 223 G HA3 0.843 4.803 3.960 0.000 0.000 0.324 223 G C -1.606 172.400 174.900 -1.491 0.000 1.217 223 G CA -0.885 43.634 45.100 -0.968 0.000 0.989 223 G HN 0.513 nan 8.290 nan 0.000 0.490 224 I N 0.497 120.534 120.570 -0.889 0.000 2.667 224 I HA 0.216 4.386 4.170 0.000 0.000 0.288 224 I C -1.144 175.095 176.117 0.205 0.000 1.267 224 I CA -0.975 60.217 61.300 -0.181 0.000 1.055 224 I CB 1.912 39.963 38.000 0.085 0.000 1.294 224 I HN 0.709 nan 8.210 nan 0.000 0.429 225 D N 6.681 127.389 120.400 0.513 0.000 2.344 225 D HA 0.063 4.703 4.640 0.000 0.000 0.244 225 D C 0.620 177.056 176.300 0.227 0.000 1.134 225 D CA -0.518 53.672 54.000 0.316 0.000 0.930 225 D CB 1.481 42.447 40.800 0.277 0.000 1.175 225 D HN 0.704 nan 8.370 nan 0.000 0.437 226 R N 0.568 121.165 120.500 0.160 0.000 2.115 226 R HA -0.177 4.163 4.340 0.000 0.000 0.230 226 R C 1.408 177.817 176.300 0.182 0.000 1.111 226 R CA 1.598 57.780 56.100 0.137 0.000 0.976 226 R CB -0.199 30.164 30.300 0.105 0.000 0.870 226 R HN 0.596 nan 8.270 nan 0.000 0.445 227 D N -0.417 120.088 120.400 0.176 0.000 2.097 227 D HA -0.105 4.535 4.640 0.000 0.000 0.197 227 D C 1.602 177.925 176.300 0.038 0.000 0.984 227 D CA 1.841 55.916 54.000 0.125 0.000 0.826 227 D CB 0.112 41.007 40.800 0.159 0.000 0.973 227 D HN 0.131 nan 8.370 nan 0.000 0.460 228 S N -0.836 114.963 115.700 0.166 0.000 2.351 228 S HA -0.226 4.244 4.470 0.000 0.000 0.220 228 S C 1.711 176.381 174.600 0.117 0.000 1.035 228 S CA 1.275 59.607 58.200 0.219 0.000 1.031 228 S CB -0.940 62.447 63.200 0.313 0.000 0.928 228 S HN 0.451 nan 8.310 nan 0.000 0.433 229 Y N 2.833 123.154 120.300 0.035 0.000 2.030 229 Y HA -0.324 4.226 4.550 0.000 0.000 0.272 229 Y C 2.567 178.385 175.900 -0.136 0.000 1.185 229 Y CA 1.982 60.061 58.100 -0.034 0.000 1.120 229 Y CB -0.174 38.255 38.460 -0.052 0.000 0.955 229 Y HN 0.012 nan 8.280 nan 0.000 0.495 230 R N 0.516 121.003 120.500 -0.021 0.000 2.081 230 R HA -0.110 4.230 4.340 0.000 0.000 0.235 230 R C 2.360 178.370 176.300 -0.482 0.000 1.131 230 R CA 1.707 57.649 56.100 -0.263 0.000 0.960 230 R CB -0.622 29.513 30.300 -0.274 0.000 0.856 230 R HN 0.496 nan 8.270 nan 0.000 0.436 231 R N 0.082 120.254 120.500 -0.546 0.000 2.061 231 R HA -0.002 4.338 4.340 0.000 0.000 0.230 231 R C 2.500 178.529 176.300 -0.452 0.000 1.140 231 R CA 1.251 56.934 56.100 -0.696 0.000 0.940 231 R CB -0.547 29.012 30.300 -1.235 0.000 0.839 231 R HN 0.174 nan 8.270 nan 0.000 0.429 232 I N 1.270 121.685 120.570 -0.259 0.000 2.087 232 I HA -0.367 3.803 4.170 0.000 0.000 0.240 232 I C 2.590 178.593 176.117 -0.190 0.000 1.054 232 I CA 1.538 62.787 61.300 -0.085 0.000 1.311 232 I CB -0.403 37.591 38.000 -0.010 0.000 1.024 232 I HN 0.191 nan 8.210 nan 0.000 0.402 233 L N -0.314 120.714 121.223 -0.326 0.000 1.990 233 L HA -0.311 4.029 4.340 0.000 0.000 0.213 233 L C 2.684 179.410 176.870 -0.241 0.000 1.072 233 L CA 1.809 56.443 54.840 -0.343 0.000 0.755 233 L CB -0.340 41.397 42.059 -0.537 0.000 0.889 233 L HN 0.358 nan 8.230 nan 0.000 0.432 234 M N -0.621 118.825 119.600 -0.257 0.000 2.126 234 M HA -0.175 4.305 4.480 0.000 0.000 0.259 234 M C 2.155 178.369 176.300 -0.143 0.000 1.073 234 M CA 2.448 57.632 55.300 -0.194 0.000 1.103 234 M CB -0.817 31.642 32.600 -0.235 0.000 1.284 234 M HN 0.247 nan 8.290 nan 0.000 0.420 235 G N -0.338 108.373 108.800 -0.148 0.000 2.732 235 G HA2 -0.418 3.542 3.960 0.000 0.000 0.222 235 G HA3 -0.418 3.542 3.960 0.000 0.000 0.222 235 G C 1.493 176.357 174.900 -0.059 0.000 1.203 235 G CA 1.906 46.960 45.100 -0.077 0.000 0.780 235 G HN 0.606 nan 8.290 nan 0.000 0.621 236 S N 0.307 115.966 115.700 -0.068 0.000 2.389 236 S HA -0.282 4.188 4.470 0.000 0.000 0.229 236 S C 2.675 177.239 174.600 -0.059 0.000 1.048 236 S CA 3.547 61.711 58.200 -0.060 0.000 1.117 236 S CB -1.142 62.010 63.200 -0.081 0.000 1.020 236 S HN 0.817 nan 8.310 nan 0.000 0.430 237 T N 0.018 114.528 114.554 -0.074 0.000 2.833 237 T HA -0.039 4.311 4.350 0.000 0.000 0.269 237 T C 1.791 176.463 174.700 -0.048 0.000 1.054 237 T CA 1.287 63.351 62.100 -0.061 0.000 1.135 237 T CB -0.605 68.220 68.868 -0.071 0.000 0.869 237 T HN 0.274 nan 8.240 nan 0.000 0.466 238 L N 1.440 122.633 121.223 -0.050 0.000 2.141 238 L HA 0.223 4.563 4.340 0.000 0.000 0.209 238 L C 2.599 179.453 176.870 -0.027 0.000 1.094 238 L CA 1.450 56.268 54.840 -0.037 0.000 0.763 238 L CB -0.937 41.098 42.059 -0.040 0.000 0.908 238 L HN 0.256 nan 8.230 nan 0.000 0.437 239 R N 0.122 120.605 120.500 -0.027 0.000 2.323 239 R HA -0.007 4.333 4.340 0.000 0.000 0.198 239 R C 0.360 176.649 176.300 -0.019 0.000 0.988 239 R CA 0.867 56.956 56.100 -0.019 0.000 1.041 239 R CB -0.080 30.210 30.300 -0.017 0.000 0.926 239 R HN 0.271 nan 8.270 nan 0.000 0.476 240 K N 1.014 121.400 120.400 -0.024 0.000 2.526 240 K HA 0.448 4.768 4.320 0.000 0.000 0.214 240 K C -0.662 175.926 176.600 -0.019 0.000 1.088 240 K CA 0.069 56.343 56.287 -0.022 0.000 1.058 240 K CB 0.631 33.115 32.500 -0.026 0.000 1.653 240 K HN 0.421 nan 8.250 nan 0.000 0.521 241 R N -0.515 119.976 120.500 -0.015 0.000 2.563 241 R HA 0.872 5.212 4.340 0.000 0.000 0.262 241 R C -0.717 175.577 176.300 -0.010 0.000 1.128 241 R CA -0.196 55.896 56.100 -0.013 0.000 0.969 241 R CB -0.000 30.291 30.300 -0.014 0.000 1.251 241 R HN 1.547 nan 8.270 nan 0.000 0.442 242 K N -0.301 120.093 120.400 -0.009 0.000 2.577 242 K HA 0.928 5.248 4.320 0.000 0.000 0.267 242 K C -0.675 175.921 176.600 -0.006 0.000 0.979 242 K CA 0.466 56.748 56.287 -0.007 0.000 0.942 242 K CB 0.167 32.663 32.500 -0.007 0.000 1.343 242 K HN 2.597 nan 8.250 nan 0.000 0.436 243 M N 0.000 119.597 119.600 -0.006 0.000 2.572 243 M HA 0.000 4.480 4.480 0.000 0.000 0.227 243 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 243 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 243 M HN 0.000 nan 8.290 nan 0.000 0.411