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 3ab4_1_F DATA FIRST_RESID 4 DATA SEQUENCE AVLTGVATDK SEAKVTVLGI SDKPGEAAKV FRALADAEIN IDMVLQNVFX DATA SEQUENCE XXDGTTDITF TCPRSDGRRA MEILKKLQVQ XXWTNVLYDD QVGKVSLVGA DATA SEQUENCE GMKSHPGVTA EFMEALRDVN VNIELISTSE IRISVLIRED DLDAAARALH DATA SEQUENCE EQF 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.498 177.584 -0.143 0.000 1.274 4 A CA 0.000 51.958 52.037 -0.131 0.000 0.836 4 A CB 0.000 18.825 19.000 -0.291 0.000 0.831 5 V N -0.680 119.181 119.914 -0.088 0.000 3.007 5 V HA 0.933 5.052 4.120 -0.001 0.000 0.311 5 V C -1.540 174.524 176.094 -0.050 0.000 1.120 5 V CA -0.887 61.374 62.300 -0.065 0.000 0.980 5 V CB 1.874 33.676 31.823 -0.036 0.000 1.033 5 V HN 1.098 nan 8.190 nan 0.000 0.429 6 L N 3.948 125.146 121.223 -0.040 0.000 2.457 6 L HA 0.507 4.847 4.340 -0.001 0.000 0.266 6 L C 0.803 177.661 176.870 -0.019 0.000 0.979 6 L CA 0.046 54.870 54.840 -0.027 0.000 0.857 6 L CB 2.112 44.154 42.059 -0.028 0.000 1.213 6 L HN 0.948 nan 8.230 nan 0.000 0.418 7 T N -2.104 112.442 114.554 -0.013 0.000 3.037 7 T HA 0.472 4.822 4.350 -0.001 0.000 0.251 7 T C 0.736 175.433 174.700 -0.005 0.000 1.079 7 T CA 0.336 62.432 62.100 -0.007 0.000 1.067 7 T CB 0.947 69.813 68.868 -0.003 0.000 0.948 7 T HN 0.712 nan 8.240 nan 0.000 0.496 8 G N 0.287 109.075 108.800 -0.019 0.000 2.349 8 G HA2 0.442 4.401 3.960 -0.001 0.000 0.294 8 G HA3 0.442 4.401 3.960 -0.001 0.000 0.294 8 G C -2.098 172.750 174.900 -0.086 0.000 1.380 8 G CA -0.175 44.902 45.100 -0.039 0.000 0.811 8 G HN 0.647 nan 8.290 nan 0.000 0.519 9 V N -0.191 119.626 119.914 -0.161 0.000 2.444 9 V HA 0.876 4.995 4.120 -0.001 0.000 0.294 9 V C 0.095 176.157 176.094 -0.053 0.000 1.022 9 V CA 0.298 62.500 62.300 -0.163 0.000 0.850 9 V CB 0.771 32.373 31.823 -0.367 0.000 0.992 9 V HN 2.097 nan 8.190 nan 0.000 0.426 10 A N 4.805 127.621 122.820 -0.007 0.000 2.320 10 A HA 0.981 5.301 4.320 -0.001 0.000 0.334 10 A C 0.153 177.753 177.584 0.025 0.000 1.147 10 A CA -0.044 52.005 52.037 0.020 0.000 0.820 10 A CB 1.740 20.752 19.000 0.021 0.000 1.218 10 A HN 1.460 nan 8.150 nan 0.000 0.482 11 T N -1.119 113.453 114.554 0.030 0.000 2.916 11 T HA 0.744 5.094 4.350 -0.001 0.000 0.292 11 T C -1.312 173.403 174.700 0.023 0.000 1.055 11 T CA -0.618 61.498 62.100 0.027 0.000 1.009 11 T CB 2.055 70.940 68.868 0.028 0.000 1.118 11 T HN 0.717 nan 8.240 nan 0.000 0.497 12 D N 0.263 120.675 120.400 0.020 0.000 2.837 12 D HA 0.268 4.908 4.640 -0.001 0.000 0.220 12 D C -0.750 175.557 176.300 0.012 0.000 1.236 12 D CA -0.670 53.340 54.000 0.017 0.000 0.838 12 D CB 2.082 42.892 40.800 0.017 0.000 1.647 12 D HN 0.878 nan 8.370 nan 0.000 0.486 13 K N 0.476 120.883 120.400 0.011 0.000 2.644 13 K HA 0.194 4.514 4.320 -0.001 0.000 0.198 13 K C 0.520 177.125 176.600 0.008 0.000 1.113 13 K CA -0.380 55.910 56.287 0.006 0.000 1.073 13 K CB 0.357 32.861 32.500 0.006 0.000 0.811 13 K HN 0.142 nan 8.250 nan 0.000 0.508 14 S N 0.199 115.907 115.700 0.013 0.000 2.548 14 S HA 0.012 4.481 4.470 -0.001 0.000 0.215 14 S C 0.142 174.755 174.600 0.023 0.000 0.976 14 S CA -0.437 57.775 58.200 0.020 0.000 0.908 14 S CB -0.489 62.725 63.200 0.023 0.000 0.781 14 S HN 0.541 nan 8.310 nan 0.000 0.519 15 E N 0.362 120.568 120.200 0.010 0.000 2.336 15 E HA 0.804 5.154 4.350 -0.001 0.000 0.267 15 E C -0.891 175.683 176.600 -0.043 0.000 0.906 15 E CA -1.463 54.941 56.400 0.006 0.000 0.781 15 E CB 1.755 31.465 29.700 0.016 0.000 1.261 15 E HN 0.131 nan 8.360 nan 0.000 0.436 16 A N 1.267 124.046 122.820 -0.068 0.000 2.281 16 A HA 0.530 4.850 4.320 -0.001 0.000 0.329 16 A C -0.694 176.726 177.584 -0.274 0.000 1.122 16 A CA -0.787 51.100 52.037 -0.250 0.000 0.850 16 A CB 1.205 19.986 19.000 -0.365 0.000 1.207 16 A HN 0.556 nan 8.150 nan 0.000 0.495 17 K N 0.786 120.939 120.400 -0.412 0.000 2.358 17 K HA 0.543 4.863 4.320 -0.001 0.000 0.260 17 K C -1.609 174.731 176.600 -0.433 0.000 0.956 17 K CA -0.395 55.688 56.287 -0.339 0.000 0.834 17 K CB 1.507 33.862 32.500 -0.241 0.000 1.102 17 K HN 0.784 nan 8.250 nan 0.000 0.431 18 V N 2.537 122.143 119.914 -0.513 0.000 2.483 18 V HA 0.503 4.623 4.120 -0.001 0.000 0.297 18 V C -1.201 174.603 176.094 -0.483 0.000 1.027 18 V CA -0.133 61.875 62.300 -0.487 0.000 0.855 18 V CB 1.720 33.263 31.823 -0.467 0.000 0.995 18 V HN 0.762 nan 8.190 nan 0.000 0.424 19 T N 6.179 120.597 114.554 -0.227 0.000 2.758 19 T HA 0.511 4.861 4.350 -0.001 0.000 0.285 19 T C -0.280 174.362 174.700 -0.096 0.000 0.981 19 T CA -0.252 61.763 62.100 -0.142 0.000 0.965 19 T CB 1.342 70.156 68.868 -0.090 0.000 0.927 19 T HN 0.674 nan 8.240 nan 0.000 0.448 20 V N 5.826 125.662 119.914 -0.130 0.000 2.385 20 V HA 0.314 4.434 4.120 -0.001 0.000 0.269 20 V C 0.089 176.064 176.094 -0.198 0.000 1.043 20 V CA -0.569 61.596 62.300 -0.225 0.000 0.906 20 V CB 0.505 31.993 31.823 -0.559 0.000 0.995 20 V HN 0.719 nan 8.190 nan 0.000 0.467 21 L N 4.581 125.764 121.223 -0.067 0.000 2.289 21 L HA 0.682 5.021 4.340 -0.001 0.000 0.285 21 L C 1.058 177.958 176.870 0.049 0.000 1.049 21 L CA 0.059 54.893 54.840 -0.009 0.000 0.804 21 L CB 1.263 43.343 42.059 0.034 0.000 1.195 21 L HN 0.884 nan 8.230 nan 0.000 0.428 22 G N 3.564 112.382 108.800 0.030 0.000 2.255 22 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.239 22 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.239 22 G C -0.356 174.618 174.900 0.124 0.000 1.083 22 G CA -0.695 44.457 45.100 0.086 0.000 0.826 22 G HN 0.425 nan 8.290 nan 0.000 0.493 23 I N 1.953 122.536 120.570 0.021 0.000 2.556 23 I HA 0.349 4.519 4.170 -0.001 0.000 0.284 23 I C 1.391 177.546 176.117 0.064 0.000 1.114 23 I CA 0.387 61.704 61.300 0.028 0.000 1.418 23 I CB 1.355 39.274 38.000 -0.134 0.000 1.394 23 I HN 0.457 nan 8.210 nan 0.000 0.552 24 S N 3.064 118.830 115.700 0.111 0.000 2.516 24 S HA 0.053 4.522 4.470 -0.001 0.000 0.282 24 S C 0.149 174.781 174.600 0.054 0.000 1.286 24 S CA -0.766 57.481 58.200 0.078 0.000 1.066 24 S CB 0.449 63.701 63.200 0.086 0.000 0.884 24 S HN 0.640 nan 8.310 nan 0.000 0.491 25 D N 2.887 123.309 120.400 0.038 0.000 2.801 25 D HA 0.169 4.809 4.640 -0.001 0.000 0.232 25 D C 0.232 176.549 176.300 0.028 0.000 1.128 25 D CA -0.267 53.750 54.000 0.027 0.000 1.003 25 D CB -0.286 40.526 40.800 0.021 0.000 1.110 25 D HN 0.708 nan 8.370 nan 0.000 0.477 26 K N 0.223 120.644 120.400 0.034 0.000 2.385 26 K HA 0.663 4.983 4.320 -0.001 0.000 0.248 26 K C -2.956 173.664 176.600 0.033 0.000 0.955 26 K CA -2.193 54.113 56.287 0.032 0.000 0.816 26 K CB 1.161 33.682 32.500 0.034 0.000 1.250 26 K HN -0.187 nan 8.250 nan 0.000 0.434 27 P HA 0.063 nan 4.420 nan 0.000 0.265 27 P C 0.501 177.822 177.300 0.036 0.000 1.193 27 P CA 0.952 64.069 63.100 0.029 0.000 0.765 27 P CB 0.588 32.301 31.700 0.022 0.000 0.823 28 G N 2.234 111.058 108.800 0.041 0.000 2.195 28 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.224 28 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.224 28 G C 1.015 175.952 174.900 0.061 0.000 0.990 28 G CA -0.189 44.939 45.100 0.048 0.000 0.639 28 G HN 0.482 nan 8.290 nan 0.000 0.514 29 E N 0.471 120.708 120.200 0.062 0.000 2.122 29 E HA 0.224 4.574 4.350 -0.001 0.000 0.190 29 E C 2.817 179.436 176.600 0.032 0.000 0.977 29 E CA 1.193 57.639 56.400 0.076 0.000 0.820 29 E CB -0.610 29.139 29.700 0.081 0.000 0.770 29 E HN 0.794 nan 8.360 nan 0.000 0.462 30 A N 1.652 124.489 122.820 0.028 0.000 1.972 30 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 30 A C 2.374 180.025 177.584 0.111 0.000 1.169 30 A CA 1.838 53.900 52.037 0.041 0.000 0.635 30 A CB -0.484 18.605 19.000 0.148 0.000 0.810 30 A HN 0.239 nan 8.150 nan 0.000 0.446 31 A N -0.169 122.720 122.820 0.115 0.000 1.972 31 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 31 A C 2.070 179.706 177.584 0.086 0.000 1.169 31 A CA 1.693 53.805 52.037 0.124 0.000 0.635 31 A CB -0.343 18.707 19.000 0.083 0.000 0.810 31 A HN 0.574 nan 8.150 nan 0.000 0.446 32 K N -0.464 119.976 120.400 0.067 0.000 2.057 32 K HA -0.032 4.288 4.320 -0.001 0.000 0.206 32 K C 1.850 178.477 176.600 0.044 0.000 1.050 32 K CA 1.255 57.597 56.287 0.090 0.000 0.935 32 K CB -0.335 32.273 32.500 0.180 0.000 0.715 32 K HN 0.291 nan 8.250 nan 0.000 0.439 33 V N 0.850 120.688 119.914 -0.127 0.000 2.287 33 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 33 V C 1.899 177.715 176.094 -0.462 0.000 1.053 33 V CA 1.832 63.893 62.300 -0.399 0.000 1.027 33 V CB -0.466 30.830 31.823 -0.878 0.000 0.646 33 V HN 0.167 nan 8.190 nan 0.000 0.447 34 F N -0.324 119.556 119.950 -0.117 0.000 2.569 34 F HA 0.128 4.655 4.527 -0.001 0.000 0.295 34 F C 2.334 178.079 175.800 -0.092 0.000 1.115 34 F CA 0.650 58.555 58.000 -0.159 0.000 1.450 34 F CB -0.435 38.470 39.000 -0.159 0.000 1.107 34 F HN 0.024 nan 8.300 nan 0.000 0.563 35 R N 1.416 121.970 120.500 0.091 0.000 2.073 35 R HA 0.053 4.392 4.340 -0.001 0.000 0.229 35 R C 2.132 178.453 176.300 0.036 0.000 1.120 35 R CA 1.509 57.644 56.100 0.059 0.000 0.967 35 R CB -1.063 29.269 30.300 0.054 0.000 0.862 35 R HN 0.131 nan 8.270 nan 0.000 0.436 36 A N 0.773 123.609 122.820 0.027 0.000 1.883 36 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 36 A C 1.929 179.523 177.584 0.017 0.000 1.186 36 A CA 1.541 53.595 52.037 0.028 0.000 0.624 36 A CB -0.647 18.381 19.000 0.047 0.000 0.822 36 A HN 0.285 nan 8.150 nan 0.000 0.444 37 L N -0.674 120.542 121.223 -0.012 0.000 2.046 37 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 37 L C 2.861 179.738 176.870 0.012 0.000 1.077 37 L CA 1.953 56.785 54.840 -0.014 0.000 0.747 37 L CB -1.250 40.747 42.059 -0.104 0.000 0.896 37 L HN 0.420 nan 8.230 nan 0.000 0.432 38 A N -1.597 121.235 122.820 0.021 0.000 2.123 38 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 38 A C 1.920 179.516 177.584 0.020 0.000 1.152 38 A CA 0.722 52.772 52.037 0.021 0.000 0.728 38 A CB -0.333 18.680 19.000 0.023 0.000 0.814 38 A HN 0.304 nan 8.150 nan 0.000 0.464 39 D N 0.867 121.280 120.400 0.022 0.000 2.104 39 D HA -0.008 4.632 4.640 -0.001 0.000 0.194 39 D C 1.625 177.937 176.300 0.019 0.000 0.994 39 D CA 1.330 55.342 54.000 0.020 0.000 0.830 39 D CB -0.372 40.441 40.800 0.021 0.000 0.959 39 D HN 0.452 nan 8.370 nan 0.000 0.452 40 A N 0.406 123.239 122.820 0.022 0.000 2.311 40 A HA 0.142 4.462 4.320 -0.001 0.000 0.269 40 A C 0.521 178.119 177.584 0.024 0.000 1.514 40 A CA 0.111 52.163 52.037 0.024 0.000 0.827 40 A CB 0.135 19.153 19.000 0.030 0.000 1.358 40 A HN 0.114 nan 8.150 nan 0.000 0.549 41 E N -0.760 119.457 120.200 0.028 0.000 3.729 41 E HA 0.209 4.558 4.350 -0.001 0.000 0.195 41 E C -0.847 175.774 176.600 0.035 0.000 1.005 41 E CA -0.092 56.324 56.400 0.027 0.000 1.356 41 E CB 0.522 30.235 29.700 0.022 0.000 1.138 41 E HN 0.532 nan 8.360 nan 0.000 0.450 42 I N 1.739 122.336 120.570 0.045 0.000 2.483 42 I HA 0.035 4.205 4.170 -0.001 0.000 0.291 42 I C 0.011 176.159 176.117 0.052 0.000 1.112 42 I CA 0.004 61.343 61.300 0.064 0.000 1.350 42 I CB 0.147 38.206 38.000 0.098 0.000 1.419 42 I HN 0.088 nan 8.210 nan 0.000 0.523 43 N N 9.265 127.995 118.700 0.051 0.000 2.402 43 N HA 0.143 4.883 4.740 -0.001 0.000 0.252 43 N C -0.308 175.235 175.510 0.056 0.000 1.118 43 N CA -0.428 52.645 53.050 0.037 0.000 0.945 43 N CB 0.658 39.162 38.487 0.029 0.000 1.147 43 N HN 0.707 nan 8.380 nan 0.000 0.495 44 I N 0.467 121.063 120.570 0.044 0.000 2.612 44 I HA 0.314 4.483 4.170 -0.001 0.000 0.295 44 I C 0.205 176.356 176.117 0.056 0.000 1.011 44 I CA -0.530 60.822 61.300 0.085 0.000 1.326 44 I CB 1.495 39.528 38.000 0.055 0.000 1.427 44 I HN 0.371 nan 8.210 nan 0.000 0.537 45 D N 3.932 124.388 120.400 0.093 0.000 2.855 45 D HA 0.263 4.903 4.640 -0.001 0.000 0.257 45 D C 0.467 176.797 176.300 0.051 0.000 1.542 45 D CA 0.432 54.464 54.000 0.054 0.000 1.164 45 D CB 0.287 41.119 40.800 0.054 0.000 1.004 45 D HN 0.560 nan 8.370 nan 0.000 0.293 46 M N 0.956 120.604 119.600 0.080 0.000 2.242 46 M HA 0.388 4.868 4.480 -0.001 0.000 0.344 46 M C -0.707 175.667 176.300 0.123 0.000 1.140 46 M CA -0.399 54.941 55.300 0.067 0.000 1.160 46 M CB 1.983 34.613 32.600 0.051 0.000 1.491 46 M HN -0.090 nan 8.290 nan 0.000 0.459 47 V N 3.726 123.684 119.914 0.073 0.000 2.841 47 V HA 0.627 4.747 4.120 -0.001 0.000 0.310 47 V C -0.931 175.204 176.094 0.070 0.000 1.090 47 V CA -0.737 61.634 62.300 0.118 0.000 0.930 47 V CB 2.424 34.248 31.823 -0.000 0.000 1.014 47 V HN 0.720 nan 8.190 nan 0.000 0.425 48 L N 3.485 124.765 121.223 0.096 0.000 2.528 48 L HA 0.542 4.882 4.340 -0.001 0.000 0.267 48 L C -0.689 176.215 176.870 0.056 0.000 0.961 48 L CA 0.053 54.922 54.840 0.049 0.000 0.866 48 L CB 2.001 44.076 42.059 0.026 0.000 1.248 48 L HN 0.765 nan 8.230 nan 0.000 0.404 49 Q N 2.399 122.223 119.800 0.040 0.000 2.331 49 Q HA 0.390 4.730 4.340 -0.001 0.000 0.267 49 Q C -0.774 175.233 176.000 0.012 0.000 1.006 49 Q CA -0.337 55.483 55.803 0.028 0.000 0.818 49 Q CB 1.805 30.565 28.738 0.037 0.000 1.276 49 Q HN 0.637 nan 8.270 nan 0.000 0.450 50 N N 2.560 121.263 118.700 0.005 0.000 2.831 50 N HA 0.188 4.928 4.740 -0.001 0.000 0.233 50 N C -0.387 175.122 175.510 -0.001 0.000 1.031 50 N CA 1.419 54.468 53.050 -0.000 0.000 1.198 50 N CB 0.751 39.235 38.487 -0.004 0.000 1.595 50 N HN 0.433 nan 8.380 nan 0.000 0.588 51 V N -3.501 116.413 119.914 -0.001 0.000 3.188 51 V HA 0.789 4.909 4.120 -0.001 0.000 0.305 51 V C 0.120 176.215 176.094 0.002 0.000 1.232 51 V CA -1.256 61.044 62.300 0.000 0.000 1.043 51 V CB 0.454 32.277 31.823 -0.001 0.000 1.068 51 V HN 0.156 nan 8.190 nan 0.000 0.439 57 G N 0.950 109.763 108.800 0.021 0.000 2.165 57 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.226 57 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.226 57 G C 0.205 175.122 174.900 0.028 0.000 1.035 57 G CA 0.942 46.056 45.100 0.023 0.000 0.744 57 G HN 0.857 nan 8.290 nan 0.000 0.501 58 T N -3.356 111.213 114.554 0.026 0.000 2.864 58 T HA 0.829 5.179 4.350 -0.001 0.000 0.299 58 T C -0.499 174.211 174.700 0.017 0.000 1.166 58 T CA 0.283 62.400 62.100 0.029 0.000 1.007 58 T CB 3.018 71.911 68.868 0.041 0.000 1.219 58 T HN 0.984 nan 8.240 nan 0.000 0.506 59 T N -0.263 114.296 114.554 0.008 0.000 2.804 59 T HA 0.599 4.949 4.350 -0.001 0.000 0.290 59 T C -1.924 172.763 174.700 -0.021 0.000 1.099 59 T CA -0.660 61.438 62.100 -0.003 0.000 1.011 59 T CB 1.596 70.462 68.868 -0.003 0.000 1.291 59 T HN 0.753 nan 8.240 nan 0.000 0.523 60 D N 1.582 121.967 120.400 -0.025 0.000 2.498 60 D HA 0.502 5.142 4.640 -0.001 0.000 0.247 60 D C -0.616 175.659 176.300 -0.041 0.000 1.070 60 D CA -0.241 53.731 54.000 -0.046 0.000 0.842 60 D CB 1.873 42.656 40.800 -0.030 0.000 1.361 60 D HN 0.441 nan 8.370 nan 0.000 0.484 61 I N 1.152 121.680 120.570 -0.069 0.000 2.433 61 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 61 I C 0.041 176.168 176.117 0.017 0.000 1.001 61 I CA -0.577 60.720 61.300 -0.006 0.000 1.119 61 I CB 2.032 40.018 38.000 -0.023 0.000 1.289 61 I HN 0.293 nan 8.210 nan 0.000 0.438 62 T N 3.391 117.987 114.554 0.071 0.000 2.841 62 T HA 0.675 5.024 4.350 -0.001 0.000 0.285 62 T C -0.641 174.142 174.700 0.139 0.000 0.991 62 T CA -0.634 61.476 62.100 0.018 0.000 0.966 62 T CB 1.122 69.966 68.868 -0.039 0.000 0.962 62 T HN 0.391 nan 8.240 nan 0.000 0.438 63 F N 0.331 120.313 119.950 0.053 0.000 2.631 63 F HA 0.940 5.467 4.527 -0.001 0.000 0.350 63 F C -0.028 175.799 175.800 0.046 0.000 1.080 63 F CA -1.036 57.019 58.000 0.092 0.000 1.026 63 F CB 1.253 40.383 39.000 0.217 0.000 1.347 63 F HN 0.745 nan 8.300 nan 0.000 0.501 64 T N -1.080 113.619 114.554 0.242 0.000 2.906 64 T HA 0.762 5.112 4.350 -0.001 0.000 0.295 64 T C -0.897 173.951 174.700 0.248 0.000 1.075 64 T CA -0.581 61.579 62.100 0.101 0.000 1.005 64 T CB 1.147 70.035 68.868 0.034 0.000 1.136 64 T HN 1.628 nan 8.240 nan 0.000 0.498 65 C N -0.488 118.908 119.300 0.160 0.000 3.285 65 C HA 0.815 5.275 4.460 -0.001 0.000 0.325 65 C C -3.029 172.031 174.990 0.118 0.000 1.304 65 C CA -1.930 57.200 59.018 0.188 0.000 1.319 65 C CB 1.056 28.974 27.740 0.297 0.000 1.640 65 C HN 0.834 nan 8.230 nan 0.000 0.477 66 P HA 0.135 nan 4.420 nan 0.000 0.265 66 P C 0.663 178.022 177.300 0.099 0.000 1.193 66 P CA 0.560 63.709 63.100 0.081 0.000 0.765 66 P CB 0.542 32.284 31.700 0.071 0.000 0.823 67 R N 1.643 122.194 120.500 0.086 0.000 2.154 67 R HA -0.174 4.165 4.340 -0.001 0.000 0.248 67 R C 2.414 178.786 176.300 0.119 0.000 1.155 67 R CA 1.908 58.079 56.100 0.119 0.000 0.979 67 R CB -0.872 29.481 30.300 0.089 0.000 0.869 67 R HN 0.535 nan 8.270 nan 0.000 0.452 68 S N 0.998 116.749 115.700 0.084 0.000 2.378 68 S HA -0.203 4.267 4.470 -0.001 0.000 0.229 68 S C 1.005 175.648 174.600 0.072 0.000 1.052 68 S CA 2.067 60.307 58.200 0.067 0.000 1.084 68 S CB -0.175 63.057 63.200 0.054 0.000 0.950 68 S HN 0.283 nan 8.310 nan 0.000 0.440 69 D N -0.260 120.195 120.400 0.091 0.000 2.342 69 D HA 0.273 4.913 4.640 -0.001 0.000 0.221 69 D C 1.526 177.898 176.300 0.121 0.000 1.101 69 D CA 0.559 54.615 54.000 0.093 0.000 0.837 69 D CB -0.370 40.489 40.800 0.098 0.000 0.938 69 D HN 0.489 nan 8.370 nan 0.000 0.508 70 G N 0.639 109.531 108.800 0.154 0.000 2.421 70 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 70 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 70 G C 1.889 176.727 174.900 -0.103 0.000 1.143 70 G CA 0.819 46.069 45.100 0.249 0.000 0.784 70 G HN 0.410 nan 8.290 nan 0.000 0.541 71 R N -0.013 120.401 120.500 -0.144 0.000 2.073 71 R HA 0.197 4.537 4.340 -0.001 0.000 0.229 71 R C 2.729 178.967 176.300 -0.104 0.000 1.120 71 R CA 2.040 58.009 56.100 -0.218 0.000 0.967 71 R CB -1.303 28.916 30.300 -0.136 0.000 0.862 71 R HN 0.536 nan 8.270 nan 0.000 0.436 72 R N 0.434 120.918 120.500 -0.027 0.000 2.064 72 R HA 0.424 4.763 4.340 -0.001 0.000 0.228 72 R C 2.202 178.525 176.300 0.038 0.000 1.144 72 R CA 1.266 57.370 56.100 0.007 0.000 0.932 72 R CB -1.354 28.962 30.300 0.026 0.000 0.833 72 R HN 0.981 nan 8.270 nan 0.000 0.429 73 A N -0.422 122.448 122.820 0.084 0.000 2.899 73 A HA 0.531 4.851 4.320 -0.001 0.000 0.287 73 A C 0.738 178.421 177.584 0.166 0.000 1.715 73 A CA 1.123 53.252 52.037 0.154 0.000 1.393 73 A CB -0.249 18.891 19.000 0.233 0.000 1.070 73 A HN 0.867 nan 8.150 nan 0.000 0.587 74 M N -0.040 119.624 119.600 0.106 0.000 1.401 74 M HA 0.017 4.497 4.480 -0.001 0.000 0.210 74 M C 1.363 177.680 176.300 0.029 0.000 0.853 74 M CA 1.596 56.931 55.300 0.058 0.000 0.822 74 M CB -0.775 31.777 32.600 -0.080 0.000 1.820 74 M HN 0.557 nan 8.290 nan 0.000 0.734 75 E N 1.083 121.286 120.200 0.005 0.000 2.031 75 E HA 0.141 4.491 4.350 -0.001 0.000 0.193 75 E C 0.589 177.209 176.600 0.032 0.000 0.994 75 E CA 1.816 58.220 56.400 0.007 0.000 0.800 75 E CB -0.989 28.708 29.700 -0.005 0.000 0.752 75 E HN 0.608 nan 8.360 nan 0.000 0.447 76 I N 0.686 121.285 120.570 0.049 0.000 2.436 76 I HA 0.283 4.453 4.170 -0.001 0.000 0.289 76 I C 0.944 177.129 176.117 0.113 0.000 1.083 76 I CA 0.593 61.933 61.300 0.067 0.000 1.372 76 I CB 0.941 38.979 38.000 0.063 0.000 1.408 76 I HN 0.418 nan 8.210 nan 0.000 0.516 77 L N 2.657 123.961 121.223 0.135 0.000 1.730 77 L HA -0.233 4.107 4.340 -0.001 0.000 0.496 77 L C 1.943 178.943 176.870 0.216 0.000 0.748 77 L CA 0.896 55.885 54.840 0.247 0.000 2.733 77 L CB -1.198 41.028 42.059 0.278 0.000 0.992 77 L HN 0.619 nan 8.230 nan 0.000 0.635 78 K N 1.164 121.629 120.400 0.110 0.000 2.044 78 K HA 0.314 4.634 4.320 -0.001 0.000 0.204 78 K C 1.170 177.765 176.600 -0.008 0.000 1.049 78 K CA 1.825 58.144 56.287 0.052 0.000 0.945 78 K CB -0.496 32.022 32.500 0.030 0.000 0.724 78 K HN 0.391 nan 8.250 nan 0.000 0.440 79 K N 0.359 120.755 120.400 -0.008 0.000 2.319 79 K HA 0.570 4.890 4.320 -0.001 0.000 0.265 79 K C 1.201 177.753 176.600 -0.079 0.000 1.000 79 K CA 0.407 56.667 56.287 -0.044 0.000 0.943 79 K CB -0.523 31.964 32.500 -0.023 0.000 0.950 79 K HN 0.794 nan 8.250 nan 0.000 0.485 80 L N -2.132 118.994 121.223 -0.161 0.000 2.590 80 L HA -0.399 3.941 4.340 -0.001 0.000 0.437 80 L C 2.482 178.983 176.870 -0.615 0.000 0.699 80 L CA 1.854 56.502 54.840 -0.320 0.000 3.223 80 L CB -1.319 40.605 42.059 -0.226 0.000 0.615 80 L HN 0.891 nan 8.230 nan 0.000 0.771 81 Q N 0.410 119.887 119.800 -0.539 0.000 2.167 81 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 81 Q C 1.935 177.757 176.000 -0.297 0.000 0.970 81 Q CA 1.885 57.369 55.803 -0.531 0.000 0.855 81 Q CB 0.208 28.791 28.738 -0.259 0.000 0.911 81 Q HN 0.500 nan 8.270 nan 0.000 0.438 82 V N 0.201 119.992 119.914 -0.204 0.000 3.380 82 V HA -0.072 4.047 4.120 -0.001 0.000 0.268 82 V C -0.069 175.934 176.094 -0.152 0.000 1.168 82 V CA 0.680 62.895 62.300 -0.141 0.000 1.156 82 V CB -0.417 31.352 31.823 -0.091 0.000 0.785 82 V HN 0.560 nan 8.190 nan 0.000 0.487 87 T N 0.703 115.426 114.554 0.282 0.000 2.701 87 T HA -0.053 4.297 4.350 -0.001 0.000 0.263 87 T C 0.054 174.841 174.700 0.145 0.000 1.040 87 T CA 2.067 64.258 62.100 0.152 0.000 1.147 87 T CB -0.463 68.473 68.868 0.113 0.000 0.865 87 T HN 0.403 nan 8.240 nan 0.000 0.426 88 N N -0.867 117.953 118.700 0.199 0.000 2.935 88 N HA 0.302 5.042 4.740 -0.001 0.000 0.248 88 N C -2.199 173.417 175.510 0.177 0.000 1.276 88 N CA -0.456 52.685 53.050 0.152 0.000 0.906 88 N CB 1.532 40.072 38.487 0.087 0.000 1.564 88 N HN -0.123 nan 8.380 nan 0.000 0.500 89 V N 1.778 121.784 119.914 0.153 0.000 2.350 89 V HA 0.786 4.906 4.120 -0.001 0.000 0.285 89 V C 0.500 176.645 176.094 0.085 0.000 1.014 89 V CA -0.805 61.573 62.300 0.131 0.000 0.831 89 V CB 0.669 32.600 31.823 0.181 0.000 1.000 89 V HN 0.697 nan 8.190 nan 0.000 0.433 90 L N 4.613 125.865 121.223 0.049 0.000 2.379 90 L HA 0.934 5.273 4.340 -0.001 0.000 0.269 90 L C -0.927 175.987 176.870 0.074 0.000 1.084 90 L CA -0.703 54.165 54.840 0.046 0.000 0.802 90 L CB 0.932 42.994 42.059 0.006 0.000 1.175 90 L HN 0.823 nan 8.230 nan 0.000 0.448 91 Y N 0.962 121.230 120.300 -0.054 0.000 2.553 91 Y HA 0.713 5.263 4.550 -0.001 0.000 0.347 91 Y C -1.229 174.639 175.900 -0.053 0.000 1.019 91 Y CA -0.965 57.094 58.100 -0.068 0.000 1.032 91 Y CB 2.117 40.549 38.460 -0.045 0.000 1.284 91 Y HN 0.860 nan 8.280 nan 0.000 0.466 92 D N 3.221 123.180 120.400 -0.735 0.000 2.861 92 D HA 0.186 4.826 4.640 -0.001 0.000 0.216 92 D C -1.548 174.361 176.300 -0.652 0.000 1.323 92 D CA -0.488 53.237 54.000 -0.459 0.000 0.917 92 D CB 1.204 41.856 40.800 -0.246 0.000 1.582 92 D HN 0.670 nan 8.370 nan 0.000 0.576 93 D N 2.159 122.339 120.400 -0.367 0.000 2.623 93 D HA 0.062 4.702 4.640 -0.001 0.000 0.252 93 D C -0.125 176.131 176.300 -0.073 0.000 1.294 93 D CA -0.096 53.782 54.000 -0.205 0.000 0.824 93 D CB 0.131 40.938 40.800 0.010 0.000 1.070 93 D HN 0.360 nan 8.370 nan 0.000 0.487 94 Q N 0.726 120.479 119.800 -0.080 0.000 2.404 94 Q HA 0.276 4.616 4.340 -0.001 0.000 0.368 94 Q C -0.598 175.371 176.000 -0.052 0.000 0.939 94 Q CA -0.288 55.489 55.803 -0.043 0.000 1.099 94 Q CB 1.728 30.452 28.738 -0.025 0.000 1.284 94 Q HN 0.116 nan 8.270 nan 0.000 0.421 95 V N -0.179 119.694 119.914 -0.068 0.000 2.427 95 V HA 0.692 4.812 4.120 -0.001 0.000 0.286 95 V C 0.498 176.570 176.094 -0.036 0.000 1.034 95 V CA -0.857 61.404 62.300 -0.065 0.000 0.893 95 V CB 1.639 33.402 31.823 -0.099 0.000 0.982 95 V HN 0.358 nan 8.190 nan 0.000 0.452 96 G N 2.872 111.659 108.800 -0.022 0.000 2.574 96 G HA2 0.566 4.526 3.960 -0.001 0.000 0.306 96 G HA3 0.566 4.526 3.960 -0.001 0.000 0.306 96 G C -0.845 174.058 174.900 0.005 0.000 1.334 96 G CA -0.696 44.400 45.100 -0.007 0.000 0.954 96 G HN 0.691 nan 8.290 nan 0.000 0.500 97 K N 1.979 122.385 120.400 0.010 0.000 2.281 97 K HA 0.519 4.839 4.320 -0.001 0.000 0.272 97 K C -0.059 176.563 176.600 0.037 0.000 1.048 97 K CA -0.595 55.706 56.287 0.024 0.000 0.898 97 K CB 1.218 33.728 32.500 0.017 0.000 1.128 97 K HN 0.417 nan 8.250 nan 0.000 0.460 98 V N 0.888 120.839 119.914 0.063 0.000 2.459 98 V HA 0.626 4.746 4.120 -0.001 0.000 0.295 98 V C -0.609 175.572 176.094 0.145 0.000 1.029 98 V CA -0.552 61.795 62.300 0.077 0.000 0.874 98 V CB 1.596 33.447 31.823 0.048 0.000 0.985 98 V HN 0.638 nan 8.190 nan 0.000 0.438 99 S N 5.026 120.794 115.700 0.115 0.000 2.513 99 S HA 0.780 5.249 4.470 -0.001 0.000 0.299 99 S C -0.799 173.893 174.600 0.153 0.000 1.087 99 S CA -0.541 57.738 58.200 0.132 0.000 1.012 99 S CB 1.669 64.903 63.200 0.057 0.000 1.044 99 S HN 0.961 nan 8.310 nan 0.000 0.485 100 L N 3.849 125.208 121.223 0.226 0.000 2.296 100 L HA 0.653 4.993 4.340 -0.001 0.000 0.286 100 L C -1.041 175.867 176.870 0.064 0.000 1.023 100 L CA -0.337 54.599 54.840 0.161 0.000 0.812 100 L CB 1.035 43.279 42.059 0.309 0.000 1.223 100 L HN 0.465 nan 8.230 nan 0.000 0.421 101 V N 4.975 124.905 119.914 0.026 0.000 2.547 101 V HA 1.020 5.139 4.120 -0.001 0.000 0.299 101 V C 0.568 176.662 176.094 0.001 0.000 1.040 101 V CA 0.252 62.558 62.300 0.009 0.000 0.913 101 V CB 0.703 32.528 31.823 0.004 0.000 0.992 101 V HN 1.030 nan 8.190 nan 0.000 0.449 102 G N 1.830 110.627 108.800 -0.004 0.000 2.435 102 G HA2 0.799 4.759 3.960 -0.001 0.000 0.228 102 G HA3 0.799 4.759 3.960 -0.001 0.000 0.228 102 G C -1.237 173.657 174.900 -0.010 0.000 1.198 102 G CA 0.347 45.442 45.100 -0.009 0.000 0.948 102 G HN 1.645 nan 8.290 nan 0.000 0.487 103 A N -2.458 120.355 122.820 -0.012 0.000 2.585 103 A HA 0.734 5.054 4.320 -0.001 0.000 0.299 103 A C 0.673 178.258 177.584 0.001 0.000 1.047 103 A CA 1.276 53.310 52.037 -0.005 0.000 0.723 103 A CB 0.576 19.573 19.000 -0.005 0.000 1.275 103 A HN 2.735 nan 8.150 nan 0.000 0.408 104 G N 0.493 109.304 108.800 0.019 0.000 2.148 104 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.254 104 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.254 104 G C 0.899 175.860 174.900 0.102 0.000 0.981 104 G CA 0.879 46.011 45.100 0.054 0.000 0.670 104 G HN 1.027 nan 8.290 nan 0.000 0.528 105 M N -0.391 119.244 119.600 0.059 0.000 2.446 105 M HA 0.010 4.490 4.480 -0.001 0.000 0.263 105 M C 2.394 178.747 176.300 0.087 0.000 1.066 105 M CA 1.893 57.238 55.300 0.075 0.000 1.087 105 M CB -0.189 32.424 32.600 0.022 0.000 1.406 105 M HN 0.379 nan 8.290 nan 0.000 0.459 106 K N 0.771 121.203 120.400 0.055 0.000 2.063 106 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 106 K C 1.834 178.440 176.600 0.010 0.000 1.048 106 K CA 1.849 58.150 56.287 0.023 0.000 0.928 106 K CB -0.042 32.462 32.500 0.008 0.000 0.713 106 K HN 0.351 nan 8.250 nan 0.000 0.442 107 S N -0.421 115.289 115.700 0.016 0.000 2.607 107 S HA -0.042 4.428 4.470 -0.001 0.000 0.224 107 S C 0.159 174.553 174.600 -0.343 0.000 0.969 107 S CA -0.073 58.052 58.200 -0.125 0.000 0.927 107 S CB -0.194 62.922 63.200 -0.139 0.000 0.772 107 S HN 0.299 nan 8.310 nan 0.000 0.533 108 H N 1.517 120.584 119.070 -0.004 0.000 2.380 108 H HA 0.263 4.819 4.556 -0.000 0.000 0.231 108 H C -2.171 173.158 175.328 0.000 0.000 1.415 108 H CA -1.531 54.517 56.048 0.000 0.000 1.433 108 H CB 1.104 30.868 29.762 0.003 0.000 1.544 108 H HN 0.307 nan 8.280 nan 0.000 0.503 109 P HA -0.133 nan 4.420 nan 0.000 0.221 109 P C 1.781 179.109 177.300 0.048 0.000 1.145 109 P CA 0.981 64.099 63.100 0.031 0.000 0.795 109 P CB 0.102 31.803 31.700 0.003 0.000 0.775 110 G N 0.839 109.677 108.800 0.064 0.000 2.513 110 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.219 110 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.219 110 G C 1.694 176.641 174.900 0.079 0.000 1.160 110 G CA 1.221 46.363 45.100 0.070 0.000 0.767 110 G HN 0.180 nan 8.290 nan 0.000 0.571 111 V N 0.910 120.881 119.914 0.095 0.000 2.231 111 V HA -0.261 3.859 4.120 -0.001 0.000 0.250 111 V C 3.151 179.308 176.094 0.105 0.000 1.058 111 V CA 2.617 64.970 62.300 0.089 0.000 1.022 111 V CB -1.181 30.687 31.823 0.074 0.000 0.640 111 V HN 0.439 nan 8.190 nan 0.000 0.445 112 T N -0.007 114.585 114.554 0.063 0.000 2.821 112 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 112 T C 2.001 176.749 174.700 0.081 0.000 1.046 112 T CA 1.430 63.549 62.100 0.031 0.000 1.139 112 T CB -0.407 68.442 68.868 -0.031 0.000 0.871 112 T HN 0.587 nan 8.240 nan 0.000 0.454 113 A N 1.661 124.523 122.820 0.070 0.000 1.898 113 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 113 A C 2.217 179.854 177.584 0.088 0.000 1.181 113 A CA 1.389 53.466 52.037 0.067 0.000 0.620 113 A CB -0.413 18.615 19.000 0.046 0.000 0.819 113 A HN 0.543 nan 8.150 nan 0.000 0.442 114 E N -1.429 118.828 120.200 0.095 0.000 2.072 114 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 114 E C 1.754 178.416 176.600 0.103 0.000 0.982 114 E CA 0.907 57.354 56.400 0.079 0.000 0.803 114 E CB -0.273 29.463 29.700 0.060 0.000 0.755 114 E HN 0.694 nan 8.360 nan 0.000 0.453 115 F N 1.398 121.344 119.950 -0.007 0.000 2.087 115 F HA -0.311 4.216 4.527 -0.000 0.000 0.299 115 F C 2.226 178.021 175.800 -0.010 0.000 1.100 115 F CA 1.391 59.383 58.000 -0.013 0.000 1.226 115 F CB 0.076 39.067 39.000 -0.015 0.000 0.983 115 F HN -0.013 nan 8.300 nan 0.000 0.479 116 M N -0.107 119.688 119.600 0.326 0.000 2.200 116 M HA -0.138 4.341 4.480 -0.001 0.000 0.265 116 M C 1.993 178.344 176.300 0.085 0.000 1.066 116 M CA 1.485 56.909 55.300 0.207 0.000 1.127 116 M CB -1.327 31.358 32.600 0.142 0.000 1.379 116 M HN 0.253 nan 8.290 nan 0.000 0.420 117 E N 0.494 120.729 120.200 0.060 0.000 2.107 117 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 117 E C 2.166 178.763 176.600 -0.005 0.000 0.982 117 E CA 1.023 57.438 56.400 0.024 0.000 0.809 117 E CB -0.105 29.609 29.700 0.024 0.000 0.756 117 E HN 0.474 nan 8.360 nan 0.000 0.459 118 A N 0.934 123.737 122.820 -0.029 0.000 1.892 118 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 118 A C 2.085 179.620 177.584 -0.080 0.000 1.188 118 A CA 1.346 53.340 52.037 -0.072 0.000 0.631 118 A CB -0.487 18.431 19.000 -0.136 0.000 0.822 118 A HN 0.128 nan 8.150 nan 0.000 0.447 119 L N -0.367 120.801 121.223 -0.090 0.000 2.179 119 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 119 L C 2.607 179.460 176.870 -0.028 0.000 1.096 119 L CA 1.941 56.736 54.840 -0.073 0.000 0.779 119 L CB -0.492 41.525 42.059 -0.070 0.000 0.922 119 L HN 0.622 nan 8.230 nan 0.000 0.443 120 R N -0.960 119.534 120.500 -0.009 0.000 2.115 120 R HA -0.061 4.278 4.340 -0.001 0.000 0.226 120 R C 1.430 177.727 176.300 -0.006 0.000 1.100 120 R CA 1.430 57.530 56.100 -0.001 0.000 0.980 120 R CB -1.073 29.233 30.300 0.010 0.000 0.875 120 R HN 0.143 nan 8.270 nan 0.000 0.445 121 D N 0.152 120.546 120.400 -0.011 0.000 2.378 121 D HA -0.036 4.604 4.640 -0.001 0.000 0.222 121 D C 0.532 176.823 176.300 -0.016 0.000 0.980 121 D CA 0.782 54.775 54.000 -0.012 0.000 0.907 121 D CB 0.397 41.189 40.800 -0.013 0.000 0.899 121 D HN 0.145 nan 8.370 nan 0.000 0.527 122 V N 0.925 120.826 119.914 -0.021 0.000 3.176 122 V HA 0.047 4.167 4.120 -0.001 0.000 0.332 122 V C 0.679 176.763 176.094 -0.016 0.000 1.414 122 V CA -0.169 62.118 62.300 -0.021 0.000 1.133 122 V CB -0.665 31.140 31.823 -0.030 0.000 1.088 122 V HN 0.283 nan 8.190 nan 0.000 0.473 123 N N 0.949 119.643 118.700 -0.011 0.000 2.714 123 N HA -0.172 4.568 4.740 -0.001 0.000 0.252 123 N C -0.349 175.157 175.510 -0.006 0.000 1.014 123 N CA 0.239 53.285 53.050 -0.006 0.000 0.735 123 N CB -0.231 38.253 38.487 -0.005 0.000 0.924 123 N HN 0.323 nan 8.380 nan 0.000 0.540 124 V N 1.877 121.786 119.914 -0.008 0.000 2.347 124 V HA 0.208 4.328 4.120 -0.001 0.000 0.280 124 V C 0.427 176.524 176.094 0.004 0.000 1.021 124 V CA -0.767 61.530 62.300 -0.006 0.000 0.847 124 V CB 1.488 33.302 31.823 -0.014 0.000 0.990 124 V HN 0.318 nan 8.190 nan 0.000 0.444 125 N N 4.353 123.057 118.700 0.006 0.000 2.488 125 N HA 0.335 5.075 4.740 -0.001 0.000 0.274 125 N C -0.487 175.033 175.510 0.018 0.000 1.111 125 N CA -0.227 52.829 53.050 0.011 0.000 0.974 125 N CB 0.702 39.193 38.487 0.006 0.000 1.089 125 N HN 0.623 nan 8.380 nan 0.000 0.465 126 I N 3.250 123.837 120.570 0.028 0.000 2.308 126 I HA 0.071 4.241 4.170 -0.001 0.000 0.293 126 I C 1.058 177.187 176.117 0.020 0.000 1.078 126 I CA -0.051 61.272 61.300 0.039 0.000 1.292 126 I CB 0.753 38.791 38.000 0.063 0.000 1.423 126 I HN 0.656 nan 8.210 nan 0.000 0.493 127 E N 5.717 125.924 120.200 0.011 0.000 2.230 127 E HA 0.153 4.503 4.350 -0.001 0.000 0.192 127 E C 0.113 176.709 176.600 -0.007 0.000 0.987 127 E CA 0.520 56.918 56.400 -0.003 0.000 0.841 127 E CB 0.810 30.502 29.700 -0.013 0.000 0.783 127 E HN 0.511 nan 8.360 nan 0.000 0.481 128 L N 0.348 121.570 121.223 -0.002 0.000 2.518 128 L HA 0.489 4.828 4.340 -0.001 0.000 0.257 128 L C -1.899 174.967 176.870 -0.006 0.000 0.980 128 L CA -0.661 54.174 54.840 -0.009 0.000 0.837 128 L CB 1.983 44.031 42.059 -0.018 0.000 1.410 128 L HN -0.144 nan 8.230 nan 0.000 0.410 129 I N 2.328 122.885 120.570 -0.021 0.000 2.686 129 I HA 0.553 4.723 4.170 -0.001 0.000 0.295 129 I C -0.888 175.196 176.117 -0.055 0.000 1.114 129 I CA -0.528 60.745 61.300 -0.046 0.000 1.038 129 I CB 2.209 40.174 38.000 -0.058 0.000 1.238 129 I HN 0.515 nan 8.210 nan 0.000 0.420 130 S N 3.507 119.161 115.700 -0.077 0.000 2.653 130 S HA 0.610 5.079 4.470 -0.001 0.000 0.268 130 S C -0.724 173.819 174.600 -0.096 0.000 1.153 130 S CA -0.406 57.753 58.200 -0.068 0.000 1.036 130 S CB 1.098 64.273 63.200 -0.042 0.000 1.103 130 S HN 0.823 nan 8.310 nan 0.000 0.466 131 T N 0.949 115.444 114.554 -0.099 0.000 2.907 131 T HA 0.928 5.277 4.350 -0.001 0.000 0.290 131 T C -0.143 174.510 174.700 -0.078 0.000 1.066 131 T CA -0.145 61.885 62.100 -0.117 0.000 1.012 131 T CB 1.641 70.415 68.868 -0.158 0.000 1.184 131 T HN 1.290 nan 8.240 nan 0.000 0.522 132 S N -0.530 115.127 115.700 -0.072 0.000 2.752 132 S HA 0.431 4.900 4.470 -0.001 0.000 0.284 132 S C 0.541 175.117 174.600 -0.041 0.000 1.189 132 S CA -0.779 57.392 58.200 -0.048 0.000 0.835 132 S CB 1.009 64.185 63.200 -0.039 0.000 1.192 132 S HN 0.693 nan 8.310 nan 0.000 0.506 133 E N 0.449 120.634 120.200 -0.026 0.000 2.160 133 E HA -0.087 4.263 4.350 -0.001 0.000 0.195 133 E C 1.443 178.035 176.600 -0.013 0.000 0.991 133 E CA 1.875 58.267 56.400 -0.014 0.000 0.810 133 E CB -0.372 29.323 29.700 -0.007 0.000 0.742 133 E HN 0.712 nan 8.360 nan 0.000 0.466 134 I N -3.044 117.515 120.570 -0.019 0.000 3.974 134 I HA 0.347 4.517 4.170 -0.001 0.000 0.334 134 I C 0.309 176.414 176.117 -0.020 0.000 1.437 134 I CA -0.387 60.903 61.300 -0.016 0.000 1.113 134 I CB 0.647 38.640 38.000 -0.012 0.000 1.063 134 I HN -0.223 nan 8.210 nan 0.000 0.400 135 R N 1.354 121.834 120.500 -0.033 0.000 2.633 135 R HA 0.586 4.926 4.340 -0.001 0.000 0.255 135 R C -2.022 174.226 176.300 -0.086 0.000 1.106 135 R CA -0.555 55.521 56.100 -0.040 0.000 0.959 135 R CB 2.081 32.362 30.300 -0.032 0.000 1.259 135 R HN 0.232 nan 8.270 nan 0.000 0.453 136 I N 2.764 123.261 120.570 -0.121 0.000 2.410 136 I HA 0.350 4.519 4.170 -0.001 0.000 0.286 136 I C -0.618 175.355 176.117 -0.239 0.000 1.009 136 I CA -0.497 60.623 61.300 -0.300 0.000 1.111 136 I CB 2.147 39.776 38.000 -0.617 0.000 1.262 136 I HN 0.467 nan 8.210 nan 0.000 0.443 137 S N 5.513 121.101 115.700 -0.187 0.000 2.513 137 S HA 0.782 5.251 4.470 -0.001 0.000 0.299 137 S C -0.462 174.106 174.600 -0.053 0.000 1.087 137 S CA -0.722 57.444 58.200 -0.057 0.000 1.012 137 S CB 2.475 65.659 63.200 -0.027 0.000 1.044 137 S HN 0.459 nan 8.310 nan 0.000 0.485 138 V N 0.435 120.382 119.914 0.056 0.000 3.078 138 V HA 0.699 4.818 4.120 -0.001 0.000 0.311 138 V C -1.272 174.855 176.094 0.054 0.000 1.138 138 V CA -1.065 61.272 62.300 0.062 0.000 1.007 138 V CB 1.451 33.369 31.823 0.159 0.000 1.045 138 V HN 0.780 nan 8.190 nan 0.000 0.432 139 L N 4.031 125.270 121.223 0.027 0.000 2.317 139 L HA 0.772 5.112 4.340 -0.001 0.000 0.281 139 L C -0.261 176.616 176.870 0.012 0.000 1.024 139 L CA -0.536 54.310 54.840 0.011 0.000 0.810 139 L CB 1.588 43.637 42.059 -0.016 0.000 1.240 139 L HN 0.859 nan 8.230 nan 0.000 0.427 140 I N -1.573 119.002 120.570 0.008 0.000 3.466 140 I HA 0.697 4.867 4.170 -0.001 0.000 0.311 140 I C 0.240 176.352 176.117 -0.008 0.000 1.155 140 I CA -1.252 60.051 61.300 0.005 0.000 0.959 140 I CB 1.499 39.508 38.000 0.015 0.000 1.332 140 I HN 0.526 nan 8.210 nan 0.000 0.483 141 R N 1.261 121.757 120.500 -0.008 0.000 2.484 141 R HA 0.082 4.422 4.340 -0.001 0.000 0.293 141 R C 0.847 177.141 176.300 -0.010 0.000 1.023 141 R CA 0.733 56.826 56.100 -0.012 0.000 1.037 141 R CB -0.786 29.509 30.300 -0.009 0.000 0.951 141 R HN 0.967 nan 8.270 nan 0.000 0.418 142 E N 1.971 122.163 120.200 -0.013 0.000 2.086 142 E HA -0.310 4.040 4.350 -0.001 0.000 0.200 142 E C 2.147 178.744 176.600 -0.005 0.000 1.012 142 E CA 2.507 58.902 56.400 -0.009 0.000 0.812 142 E CB -0.095 29.599 29.700 -0.010 0.000 0.743 142 E HN 0.878 nan 8.360 nan 0.000 0.453 143 D N 0.602 120.999 120.400 -0.005 0.000 2.158 143 D HA -0.202 4.438 4.640 -0.001 0.000 0.197 143 D C 1.616 177.913 176.300 -0.004 0.000 0.995 143 D CA 1.534 55.531 54.000 -0.004 0.000 0.846 143 D CB -0.689 40.109 40.800 -0.004 0.000 0.941 143 D HN 0.261 nan 8.370 nan 0.000 0.456 144 D N -0.638 119.759 120.400 -0.006 0.000 2.363 144 D HA -0.001 4.639 4.640 -0.001 0.000 0.220 144 D C 2.054 178.350 176.300 -0.008 0.000 0.994 144 D CA -0.036 53.959 54.000 -0.007 0.000 0.890 144 D CB 0.193 40.988 40.800 -0.008 0.000 0.906 144 D HN 0.352 nan 8.370 nan 0.000 0.530 145 L N 1.418 122.638 121.223 -0.004 0.000 2.013 145 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 145 L C 1.618 178.488 176.870 -0.000 0.000 1.073 145 L CA 1.914 56.753 54.840 -0.001 0.000 0.753 145 L CB -0.505 41.556 42.059 0.003 0.000 0.890 145 L HN -0.034 nan 8.230 nan 0.000 0.432 146 D N -1.306 119.095 120.400 0.001 0.000 2.224 146 D HA -0.101 4.539 4.640 -0.001 0.000 0.205 146 D C 1.929 178.229 176.300 0.001 0.000 0.965 146 D CA 0.947 54.950 54.000 0.005 0.000 0.852 146 D CB 0.460 41.262 40.800 0.004 0.000 0.947 146 D HN 0.490 nan 8.370 nan 0.000 0.494 147 A N 1.077 123.892 122.820 -0.008 0.000 1.898 147 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 147 A C 2.382 179.948 177.584 -0.031 0.000 1.181 147 A CA 1.782 53.810 52.037 -0.016 0.000 0.620 147 A CB -0.625 18.365 19.000 -0.017 0.000 0.819 147 A HN 0.291 nan 8.150 nan 0.000 0.442 148 A N 0.083 122.878 122.820 -0.040 0.000 1.858 148 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 148 A C 2.549 180.079 177.584 -0.091 0.000 1.190 148 A CA 2.290 54.278 52.037 -0.082 0.000 0.617 148 A CB -1.213 17.744 19.000 -0.072 0.000 0.827 148 A HN 1.112 nan 8.150 nan 0.000 0.443 149 A N -0.499 122.299 122.820 -0.036 0.000 1.908 149 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 149 A C 2.268 179.907 177.584 0.092 0.000 1.181 149 A CA 1.781 53.822 52.037 0.007 0.000 0.627 149 A CB -0.497 18.545 19.000 0.069 0.000 0.818 149 A HN 0.558 nan 8.150 nan 0.000 0.445 150 R N -0.831 119.710 120.500 0.068 0.000 2.073 150 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 150 R C 2.543 178.869 176.300 0.044 0.000 1.134 150 R CA 1.295 57.439 56.100 0.073 0.000 0.952 150 R CB -0.451 29.860 30.300 0.019 0.000 0.850 150 R HN 0.518 nan 8.270 nan 0.000 0.433 151 A N 1.010 123.818 122.820 -0.019 0.000 1.933 151 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 151 A C 2.161 179.695 177.584 -0.082 0.000 1.175 151 A CA 1.140 53.148 52.037 -0.050 0.000 0.628 151 A CB -0.518 18.436 19.000 -0.077 0.000 0.814 151 A HN 0.190 nan 8.150 nan 0.000 0.444 152 L N -1.466 119.669 121.223 -0.147 0.000 2.046 152 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 152 L C 2.672 179.453 176.870 -0.148 0.000 1.077 152 L CA 1.290 55.998 54.840 -0.219 0.000 0.747 152 L CB -0.792 41.066 42.059 -0.336 0.000 0.896 152 L HN 0.463 nan 8.230 nan 0.000 0.432 153 H N 0.176 119.203 119.070 -0.073 0.000 2.319 153 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 153 H C 2.445 177.750 175.328 -0.039 0.000 1.092 153 H CA 2.083 58.104 56.048 -0.045 0.000 1.302 153 H CB 0.018 29.758 29.762 -0.037 0.000 1.373 153 H HN 0.488 nan 8.280 nan 0.000 0.497 154 E N 1.653 121.902 120.200 0.082 0.000 2.107 154 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 154 E C 2.065 178.669 176.600 0.008 0.000 0.982 154 E CA 0.773 57.193 56.400 0.033 0.000 0.809 154 E CB -0.453 29.255 29.700 0.014 0.000 0.756 154 E HN 0.366 nan 8.360 nan 0.000 0.459 155 Q N -1.462 118.329 119.800 -0.015 0.000 2.197 155 Q HA -0.052 4.288 4.340 -0.001 0.000 0.207 155 Q C 1.074 177.066 176.000 -0.014 0.000 0.984 155 Q CA 1.526 57.315 55.803 -0.023 0.000 0.869 155 Q CB -0.588 28.120 28.738 -0.049 0.000 0.906 155 Q HN 0.693 nan 8.270 nan 0.000 0.426 156 F N 0.000 119.943 119.950 -0.012 0.000 2.286 156 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 156 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574