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 2vfw_1_A DATA FIRST_RESID 30 DATA SEQUENCE DLPRHIAVLC DGNRRWARSA GYDDVSYGYR MGAAKIAEML RWCHEAGIEL DATA SEQUENCE ATVYLLSTEN LQRDPDELAA LIEIITDVVE EICAPANHWS VRTVGDLGLI DATA SEQUENCE GEEPARRLRG AVESTPEVAS FHVNVAVGYG GRREIVDAVR ALLSKELANG DATA SEQUENCE ATAEELVDAV TVEGISENLY TSGQPDPDLV IRTSGEQRLS GFLLWQSAYS DATA SEQUENCE EMWFTEAHWP AFRHVDFLRA LRDYSAR 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.440 176.300 0.234 0.000 2.045 30 D CA 0.000 54.055 54.000 0.091 0.000 0.868 30 D CB 0.000 40.834 40.800 0.056 0.000 0.688 31 L N 2.499 123.857 121.223 0.226 0.000 2.386 31 L HA 0.649 4.989 4.340 0.000 0.000 0.271 31 L C -2.591 174.326 176.870 0.078 0.000 0.993 31 L CA -1.422 53.501 54.840 0.138 0.000 0.819 31 L CB 1.870 43.967 42.059 0.063 0.000 1.294 31 L HN -0.206 nan 8.230 nan 0.000 0.414 32 P HA 0.232 nan 4.420 nan 0.000 0.269 32 P C -0.212 177.068 177.300 -0.034 0.000 1.209 32 P CA -0.149 62.791 63.100 -0.267 0.000 0.776 32 P CB 0.743 32.156 31.700 -0.480 0.000 0.876 33 R N 1.291 121.806 120.500 0.025 0.000 2.080 33 R HA 0.005 4.345 4.340 0.000 0.000 0.222 33 R C 0.474 176.842 176.300 0.113 0.000 1.107 33 R CA 0.798 56.940 56.100 0.071 0.000 0.980 33 R CB 0.058 30.401 30.300 0.073 0.000 0.879 33 R HN 0.613 nan 8.270 nan 0.000 0.439 34 H N -0.390 118.659 119.070 -0.035 0.000 2.744 34 H HA 0.358 4.914 4.556 0.000 0.000 0.339 34 H C -1.308 173.984 175.328 -0.060 0.000 1.004 34 H CA -0.793 55.231 56.048 -0.040 0.000 1.257 34 H CB 1.036 30.767 29.762 -0.051 0.000 1.552 34 H HN 0.021 nan 8.280 nan 0.000 0.522 35 I N 4.427 125.107 120.570 0.184 0.000 2.378 35 I HA 0.411 4.581 4.170 0.000 0.000 0.291 35 I C -0.256 175.897 176.117 0.060 0.000 0.992 35 I CA -0.518 60.806 61.300 0.040 0.000 1.154 35 I CB 1.517 39.583 38.000 0.111 0.000 1.315 35 I HN 0.595 nan 8.210 nan 0.000 0.448 36 A N 6.751 129.522 122.820 -0.081 0.000 2.317 36 A HA 0.844 5.164 4.320 0.000 0.000 0.327 36 A C -0.793 176.860 177.584 0.115 0.000 1.178 36 A CA -0.479 51.569 52.037 0.017 0.000 0.817 36 A CB 1.228 20.136 19.000 -0.153 0.000 1.189 36 A HN 0.443 nan 8.150 nan 0.000 0.489 37 V N 2.078 122.074 119.914 0.138 0.000 2.656 37 V HA 0.526 4.646 4.120 0.000 0.000 0.307 37 V C -0.832 175.155 176.094 -0.179 0.000 1.051 37 V CA -0.459 61.822 62.300 -0.032 0.000 0.893 37 V CB 1.321 33.052 31.823 -0.153 0.000 0.999 37 V HN 0.707 nan 8.190 nan 0.000 0.426 38 L N 3.578 124.674 121.223 -0.213 0.000 2.316 38 L HA 0.456 4.796 4.340 0.000 0.000 0.280 38 L C -0.162 176.491 176.870 -0.362 0.000 1.006 38 L CA -0.013 54.661 54.840 -0.276 0.000 0.836 38 L CB 1.435 43.448 42.059 -0.077 0.000 1.221 38 L HN 0.724 nan 8.230 nan 0.000 0.418 39 C N 1.193 120.149 119.300 -0.573 0.000 2.560 39 C HA 0.295 4.755 4.460 0.000 0.000 0.506 39 C C 0.348 175.205 174.990 -0.221 0.000 1.116 39 C CA -1.050 57.476 59.018 -0.821 0.000 1.425 39 C CB -1.779 25.117 27.740 -1.407 0.000 1.543 39 C HN 0.626 nan 8.230 nan 0.000 0.586 40 D N 0.384 120.789 120.400 0.009 0.000 2.313 40 D HA 0.496 5.136 4.640 0.000 0.000 0.247 40 D C 1.152 177.606 176.300 0.257 0.000 1.094 40 D CA 1.249 55.323 54.000 0.124 0.000 0.925 40 D CB 1.178 42.062 40.800 0.141 0.000 1.188 40 D HN 0.637 nan 8.370 nan 0.000 0.430 41 G N 1.632 110.552 108.800 0.199 0.000 2.192 41 G HA2 -0.259 3.701 3.960 0.000 0.000 0.193 41 G HA3 -0.259 3.701 3.960 0.000 0.000 0.193 41 G C 1.139 176.062 174.900 0.037 0.000 0.999 41 G CA -0.076 45.147 45.100 0.205 0.000 0.659 41 G HN 0.415 nan 8.290 nan 0.000 0.503 42 N N 0.759 119.457 118.700 -0.003 0.000 2.043 42 N HA -0.099 4.641 4.740 0.000 0.000 0.193 42 N C 2.322 177.742 175.510 -0.150 0.000 1.037 42 N CA 1.675 54.632 53.050 -0.155 0.000 0.851 42 N CB -0.319 37.820 38.487 -0.580 0.000 1.027 42 N HN 0.568 nan 8.380 nan 0.000 0.422 43 R N 0.916 121.277 120.500 -0.232 0.000 2.070 43 R HA 0.024 4.364 4.340 0.000 0.000 0.233 43 R C 2.439 178.702 176.300 -0.062 0.000 1.137 43 R CA 0.987 57.020 56.100 -0.112 0.000 0.945 43 R CB -0.255 30.017 30.300 -0.047 0.000 0.845 43 R HN 0.243 nan 8.270 nan 0.000 0.430 44 R N -0.350 120.073 120.500 -0.128 0.000 2.103 44 R HA -0.224 4.116 4.340 0.000 0.000 0.242 44 R C 2.011 178.125 176.300 -0.309 0.000 1.142 44 R CA 1.953 57.906 56.100 -0.245 0.000 0.960 44 R CB -0.390 29.684 30.300 -0.377 0.000 0.858 44 R HN 0.381 nan 8.270 nan 0.000 0.439 45 W N 0.847 121.858 121.300 -0.482 0.000 2.358 45 W HA -0.184 4.472 4.660 -0.006 0.000 0.303 45 W C 2.194 178.667 176.519 -0.077 0.000 1.208 45 W CA 1.781 58.998 57.345 -0.213 0.000 1.274 45 W CB -0.242 29.185 29.460 -0.055 0.000 1.138 45 W HN 0.102 nan 8.180 nan 0.000 0.515 46 A N 0.699 123.653 122.820 0.223 0.000 1.930 46 A HA -0.153 4.168 4.320 0.000 0.000 0.217 46 A C 2.042 179.546 177.584 -0.132 0.000 1.175 46 A CA 1.497 53.625 52.037 0.153 0.000 0.627 46 A CB -0.658 18.564 19.000 0.370 0.000 0.815 46 A HN 0.287 nan 8.150 nan 0.000 0.443 47 R N -0.472 119.960 120.500 -0.114 0.000 2.148 47 R HA -0.026 4.314 4.340 0.000 0.000 0.223 47 R C 2.373 178.532 176.300 -0.235 0.000 1.088 47 R CA 1.191 57.205 56.100 -0.144 0.000 0.985 47 R CB -0.804 29.449 30.300 -0.077 0.000 0.880 47 R HN 0.551 nan 8.270 nan 0.000 0.451 48 S N 0.769 116.296 115.700 -0.287 0.000 2.387 48 S HA -0.026 4.444 4.470 0.000 0.000 0.226 48 S C 1.893 176.220 174.600 -0.454 0.000 1.026 48 S CA 0.998 59.018 58.200 -0.300 0.000 0.972 48 S CB 0.038 63.109 63.200 -0.215 0.000 0.814 48 S HN 0.409 nan 8.310 nan 0.000 0.477 49 A N -0.202 122.178 122.820 -0.733 0.000 2.168 49 A HA 0.428 4.748 4.320 0.000 0.000 0.215 49 A C 1.667 178.684 177.584 -0.945 0.000 1.152 49 A CA 1.134 52.623 52.037 -0.914 0.000 0.716 49 A CB -0.886 17.335 19.000 -1.299 0.000 0.794 49 A HN 1.327 nan 8.150 nan 0.000 0.465 50 G N -2.864 105.496 108.800 -0.734 0.000 2.148 50 G HA2 -0.200 3.760 3.960 0.000 0.000 0.203 50 G HA3 -0.200 3.760 3.960 0.000 0.000 0.203 50 G C -0.190 174.449 174.900 -0.435 0.000 0.993 50 G CA -0.022 44.772 45.100 -0.511 0.000 0.661 50 G HN 0.349 nan 8.290 nan 0.000 0.518 51 Y N 0.896 121.047 120.300 -0.248 0.000 2.319 51 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 51 Y C 1.222 177.063 175.900 -0.097 0.000 1.133 51 Y CA -1.062 56.885 58.100 -0.256 0.000 1.265 51 Y CB 0.866 39.066 38.460 -0.433 0.000 1.218 51 Y HN 0.067 nan 8.280 nan 0.000 0.508 52 D N 0.508 120.983 120.400 0.125 0.000 2.355 52 D HA -0.098 4.543 4.640 0.000 0.000 0.218 52 D C -0.604 175.791 176.300 0.158 0.000 1.004 52 D CA 0.710 54.773 54.000 0.105 0.000 0.880 52 D CB 0.209 41.059 40.800 0.083 0.000 0.911 52 D HN 0.559 nan 8.370 nan 0.000 0.528 53 D N 0.043 120.599 120.400 0.259 0.000 2.505 53 D HA 0.028 4.668 4.640 0.000 0.000 0.250 53 D C 1.484 178.000 176.300 0.360 0.000 1.164 53 D CA -0.507 53.673 54.000 0.300 0.000 0.870 53 D CB 1.929 42.947 40.800 0.363 0.000 1.160 53 D HN -0.123 nan 8.370 nan 0.000 0.549 54 V N 2.056 122.114 119.914 0.240 0.000 3.241 54 V HA -0.090 4.030 4.120 0.000 0.000 0.269 54 V C 1.745 177.982 176.094 0.239 0.000 1.151 54 V CA 1.566 63.996 62.300 0.217 0.000 1.158 54 V CB -0.981 30.928 31.823 0.144 0.000 0.764 54 V HN 0.495 nan 8.190 nan 0.000 0.508 55 S N -0.864 114.983 115.700 0.245 0.000 2.474 55 S HA -0.137 4.333 4.470 0.000 0.000 0.235 55 S C 1.722 176.394 174.600 0.120 0.000 0.997 55 S CA 1.105 59.425 58.200 0.200 0.000 0.949 55 S CB -0.945 62.294 63.200 0.065 0.000 0.766 55 S HN 0.648 nan 8.310 nan 0.000 0.517 56 Y N 2.586 122.939 120.300 0.089 0.000 2.181 56 Y HA 0.016 4.566 4.550 0.000 0.000 0.288 56 Y C 2.931 178.950 175.900 0.198 0.000 1.146 56 Y CA 1.028 59.170 58.100 0.070 0.000 1.164 56 Y CB -1.083 37.311 38.460 -0.109 0.000 0.982 56 Y HN 0.411 nan 8.280 nan 0.000 0.515 57 G N -0.862 108.186 108.800 0.414 0.000 2.459 57 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 57 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 57 G C 1.236 176.106 174.900 -0.049 0.000 1.183 57 G CA 1.191 46.416 45.100 0.207 0.000 0.776 57 G HN 0.358 nan 8.290 nan 0.000 0.552 58 Y N 0.866 121.238 120.300 0.120 0.000 2.181 58 Y HA -0.043 4.508 4.550 0.002 0.000 0.288 58 Y C 3.073 178.988 175.900 0.026 0.000 1.146 58 Y CA 1.311 59.447 58.100 0.061 0.000 1.164 58 Y CB -0.338 38.143 38.460 0.035 0.000 0.982 58 Y HN 0.068 nan 8.280 nan 0.000 0.515 59 R N -1.079 119.509 120.500 0.147 0.000 2.096 59 R HA -0.198 4.142 4.340 0.000 0.000 0.235 59 R C 2.178 178.487 176.300 0.015 0.000 1.127 59 R CA 1.669 57.802 56.100 0.056 0.000 0.968 59 R CB -0.410 29.886 30.300 -0.005 0.000 0.861 59 R HN 0.307 nan 8.270 nan 0.000 0.440 60 M N 0.181 119.758 119.600 -0.039 0.000 2.200 60 M HA 0.034 4.514 4.480 0.000 0.000 0.265 60 M C 1.970 178.155 176.300 -0.191 0.000 1.066 60 M CA 1.539 56.727 55.300 -0.186 0.000 1.127 60 M CB -0.494 31.819 32.600 -0.478 0.000 1.379 60 M HN 0.130 nan 8.290 nan 0.000 0.420 61 G N -0.515 108.248 108.800 -0.063 0.000 2.446 61 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 61 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 61 G C 1.582 176.666 174.900 0.306 0.000 1.168 61 G CA 1.134 46.364 45.100 0.217 0.000 0.771 61 G HN 0.653 nan 8.290 nan 0.000 0.551 62 A N 1.256 124.182 122.820 0.176 0.000 1.908 62 A HA 0.156 4.476 4.320 0.000 0.000 0.218 62 A C 2.852 180.475 177.584 0.065 0.000 1.181 62 A CA 2.555 54.662 52.037 0.117 0.000 0.627 62 A CB -0.922 18.120 19.000 0.070 0.000 0.818 62 A HN 0.907 nan 8.150 nan 0.000 0.445 63 A N -0.511 122.316 122.820 0.012 0.000 1.883 63 A HA -0.180 4.140 4.320 0.000 0.000 0.217 63 A C 2.060 179.606 177.584 -0.062 0.000 1.186 63 A CA 2.012 54.030 52.037 -0.031 0.000 0.624 63 A CB -0.377 18.592 19.000 -0.052 0.000 0.822 63 A HN 0.339 nan 8.150 nan 0.000 0.444 64 K N -0.263 120.084 120.400 -0.088 0.000 2.147 64 K HA -0.016 4.304 4.320 0.000 0.000 0.205 64 K C 1.718 178.320 176.600 0.005 0.000 1.049 64 K CA 1.112 57.286 56.287 -0.188 0.000 0.936 64 K CB -0.703 31.436 32.500 -0.603 0.000 0.722 64 K HN 0.603 nan 8.250 nan 0.000 0.446 65 I N 0.999 121.719 120.570 0.250 0.000 2.179 65 I HA -0.300 3.871 4.170 0.000 0.000 0.242 65 I C 2.353 178.495 176.117 0.041 0.000 1.088 65 I CA 1.409 62.847 61.300 0.229 0.000 1.357 65 I CB -0.401 37.706 38.000 0.177 0.000 1.051 65 I HN 0.057 nan 8.210 nan 0.000 0.409 66 A N 0.384 123.213 122.820 0.015 0.000 1.873 66 A HA -0.287 4.034 4.320 0.000 0.000 0.218 66 A C 2.223 179.731 177.584 -0.126 0.000 1.193 66 A CA 2.150 54.190 52.037 0.006 0.000 0.629 66 A CB -0.810 18.188 19.000 -0.005 0.000 0.826 66 A HN 0.493 nan 8.150 nan 0.000 0.447 67 E N -1.316 118.700 120.200 -0.308 0.000 2.058 67 E HA -0.273 4.077 4.350 0.000 0.000 0.194 67 E C 2.005 177.782 176.600 -1.372 0.000 0.997 67 E CA 1.601 57.573 56.400 -0.713 0.000 0.801 67 E CB -0.337 28.970 29.700 -0.654 0.000 0.746 67 E HN 0.639 nan 8.360 nan 0.000 0.450 68 M N 1.163 120.108 119.600 -1.091 0.000 2.082 68 M HA -0.195 4.286 4.480 0.000 0.000 0.258 68 M C 1.911 177.987 176.300 -0.374 0.000 1.069 68 M CA 1.658 56.518 55.300 -0.733 0.000 1.102 68 M CB -0.250 32.328 32.600 -0.036 0.000 1.336 68 M HN 0.057 nan 8.290 nan 0.000 0.404 69 L N -0.685 120.416 121.223 -0.203 0.000 2.093 69 L HA -0.184 4.156 4.340 0.000 0.000 0.208 69 L C 2.583 179.343 176.870 -0.183 0.000 1.085 69 L CA 1.183 55.967 54.840 -0.093 0.000 0.755 69 L CB -0.870 41.186 42.059 -0.004 0.000 0.904 69 L HN 0.344 nan 8.230 nan 0.000 0.435 70 R N -0.443 120.010 120.500 -0.078 0.000 2.073 70 R HA -0.180 4.160 4.340 0.000 0.000 0.234 70 R C 2.134 178.435 176.300 0.002 0.000 1.134 70 R CA 1.546 57.671 56.100 0.042 0.000 0.952 70 R CB -0.593 29.724 30.300 0.029 0.000 0.850 70 R HN 0.386 nan 8.270 nan 0.000 0.433 71 W N 1.042 122.234 121.300 -0.179 0.000 2.317 71 W HA -0.186 4.480 4.660 0.010 0.000 0.318 71 W C 2.534 178.904 176.519 -0.250 0.000 1.227 71 W CA -0.195 56.968 57.345 -0.303 0.000 1.269 71 W CB -1.618 27.390 29.460 -0.754 0.000 1.155 71 W HN 0.115 nan 8.180 nan 0.000 0.484 72 C N -1.132 118.147 119.300 -0.036 0.000 2.398 72 C HA -0.255 4.205 4.460 0.000 0.000 0.276 72 C C 2.629 177.551 174.990 -0.113 0.000 1.222 72 C CA 1.520 60.608 59.018 0.116 0.000 1.746 72 C CB -1.810 26.059 27.740 0.216 0.000 2.039 72 C HN 0.420 nan 8.230 nan 0.000 0.470 73 H N 1.360 119.998 119.070 -0.721 0.000 2.270 73 H HA -0.108 4.449 4.556 0.000 0.000 0.299 73 H C 2.075 177.202 175.328 -0.335 0.000 1.077 73 H CA 2.144 57.571 56.048 -1.035 0.000 1.294 73 H CB -0.568 28.462 29.762 -1.220 0.000 1.371 73 H HN 0.519 nan 8.280 nan 0.000 0.491 74 E N -0.149 119.875 120.200 -0.293 0.000 2.171 74 E HA -0.182 4.168 4.350 0.000 0.000 0.197 74 E C 2.247 178.825 176.600 -0.037 0.000 0.997 74 E CA 0.855 57.145 56.400 -0.184 0.000 0.810 74 E CB -0.204 29.468 29.700 -0.046 0.000 0.738 74 E HN 0.616 nan 8.360 nan 0.000 0.467 75 A N 0.143 123.010 122.820 0.077 0.000 2.015 75 A HA 0.065 4.385 4.320 0.000 0.000 0.219 75 A C 1.940 179.568 177.584 0.075 0.000 1.163 75 A CA 1.458 53.578 52.037 0.139 0.000 0.646 75 A CB -0.157 19.027 19.000 0.308 0.000 0.806 75 A HN 0.395 nan 8.150 nan 0.000 0.448 76 G N -1.842 106.987 108.800 0.048 0.000 2.192 76 G HA2 -0.119 3.841 3.960 0.000 0.000 0.193 76 G HA3 -0.119 3.841 3.960 0.000 0.000 0.193 76 G C 0.002 174.972 174.900 0.116 0.000 0.999 76 G CA -0.120 45.017 45.100 0.061 0.000 0.659 76 G HN 0.285 nan 8.290 nan 0.000 0.503 77 I N 1.681 122.342 120.570 0.153 0.000 2.683 77 I HA 0.126 4.296 4.170 0.000 0.000 0.286 77 I C 1.402 177.721 176.117 0.337 0.000 1.175 77 I CA 0.541 61.972 61.300 0.218 0.000 1.429 77 I CB 0.505 38.668 38.000 0.271 0.000 1.371 77 I HN 0.311 nan 8.210 nan 0.000 0.569 78 E N 4.039 124.384 120.200 0.241 0.000 2.122 78 E HA 0.002 4.352 4.350 0.000 0.000 0.190 78 E C -0.121 176.537 176.600 0.097 0.000 0.977 78 E CA 0.615 57.150 56.400 0.225 0.000 0.820 78 E CB 0.306 30.077 29.700 0.118 0.000 0.770 78 E HN 0.353 nan 8.360 nan 0.000 0.462 79 L N 0.061 121.277 121.223 -0.012 0.000 2.410 79 L HA 0.559 4.899 4.340 0.000 0.000 0.270 79 L C -1.627 175.176 176.870 -0.113 0.000 0.983 79 L CA -0.799 53.890 54.840 -0.252 0.000 0.822 79 L CB 1.799 43.557 42.059 -0.502 0.000 1.285 79 L HN -0.123 nan 8.230 nan 0.000 0.409 80 A N 2.847 125.527 122.820 -0.234 0.000 2.318 80 A HA 0.819 5.139 4.320 0.000 0.000 0.324 80 A C -0.571 177.001 177.584 -0.020 0.000 1.170 80 A CA -0.416 51.613 52.037 -0.014 0.000 0.810 80 A CB 0.868 19.877 19.000 0.015 0.000 1.198 80 A HN 0.688 nan 8.150 nan 0.000 0.484 81 T N 2.446 117.092 114.554 0.154 0.000 2.770 81 T HA 0.535 4.885 4.350 0.000 0.000 0.283 81 T C -0.123 174.666 174.700 0.148 0.000 0.988 81 T CA -0.359 61.831 62.100 0.149 0.000 0.957 81 T CB 0.831 69.841 68.868 0.237 0.000 0.930 81 T HN 1.100 nan 8.240 nan 0.000 0.443 82 V N 1.661 121.621 119.914 0.076 0.000 2.459 82 V HA 0.577 4.697 4.120 0.000 0.000 0.295 82 V C -1.026 175.069 176.094 0.001 0.000 1.029 82 V CA -1.108 61.190 62.300 -0.003 0.000 0.874 82 V CB 1.213 33.003 31.823 -0.055 0.000 0.985 82 V HN 0.716 nan 8.190 nan 0.000 0.438 83 Y N 4.759 124.830 120.300 -0.381 0.000 2.594 83 Y HA 0.562 5.112 4.550 -0.001 0.000 0.342 83 Y C 0.394 176.075 175.900 -0.364 0.000 1.010 83 Y CA -1.223 56.548 58.100 -0.548 0.000 1.270 83 Y CB 1.156 38.903 38.460 -1.189 0.000 1.125 83 Y HN 0.727 nan 8.280 nan 0.000 0.513 84 L N 4.402 125.535 121.223 -0.150 0.000 2.168 84 L HA 0.185 4.525 4.340 0.000 0.000 0.203 84 L C -0.365 176.337 176.870 -0.281 0.000 1.078 84 L CA 0.745 55.464 54.840 -0.202 0.000 0.780 84 L CB -0.047 41.946 42.059 -0.109 0.000 0.939 84 L HN 0.491 nan 8.230 nan 0.000 0.451 85 L N -1.020 120.040 121.223 -0.272 0.000 2.580 85 L HA 0.414 4.754 4.340 0.000 0.000 0.266 85 L C -0.346 176.407 176.870 -0.195 0.000 0.955 85 L CA -0.247 54.441 54.840 -0.252 0.000 0.886 85 L CB 1.549 43.519 42.059 -0.148 0.000 1.263 85 L HN 0.075 nan 8.230 nan 0.000 0.406 86 S N 0.875 116.412 115.700 -0.273 0.000 2.687 86 S HA 0.445 4.915 4.470 0.000 0.000 0.283 86 S C 1.217 175.817 174.600 -0.000 0.000 1.170 86 S CA 0.164 58.322 58.200 -0.069 0.000 1.008 86 S CB 1.347 64.468 63.200 -0.132 0.000 1.026 86 S HN 0.824 nan 8.310 nan 0.000 0.541 87 T N -0.775 113.817 114.554 0.063 0.000 2.833 87 T HA -0.122 4.228 4.350 0.000 0.000 0.269 87 T C 1.183 175.892 174.700 0.015 0.000 1.054 87 T CA 1.523 63.641 62.100 0.031 0.000 1.135 87 T CB -0.791 68.096 68.868 0.031 0.000 0.869 87 T HN 0.689 nan 8.240 nan 0.000 0.466 88 E N 2.092 122.306 120.200 0.024 0.000 2.033 88 E HA -0.131 4.219 4.350 0.000 0.000 0.199 88 E C 2.331 178.928 176.600 -0.005 0.000 1.011 88 E CA 1.572 57.981 56.400 0.016 0.000 0.815 88 E CB -0.470 29.247 29.700 0.028 0.000 0.755 88 E HN 0.474 nan 8.360 nan 0.000 0.451 89 N N 0.340 119.021 118.700 -0.033 0.000 2.258 89 N HA -0.148 4.592 4.740 0.000 0.000 0.187 89 N C 1.465 176.945 175.510 -0.051 0.000 1.012 89 N CA 0.773 53.791 53.050 -0.053 0.000 0.870 89 N CB -0.170 38.250 38.487 -0.112 0.000 0.977 89 N HN 0.204 nan 8.380 nan 0.000 0.434 90 L N 0.423 121.623 121.223 -0.039 0.000 2.551 90 L HA -0.036 4.304 4.340 0.000 0.000 0.228 90 L C 1.445 178.304 176.870 -0.020 0.000 1.153 90 L CA 0.582 55.403 54.840 -0.033 0.000 0.851 90 L CB -0.075 41.971 42.059 -0.022 0.000 0.959 90 L HN 0.073 nan 8.230 nan 0.000 0.451 91 Q N -0.375 119.418 119.800 -0.012 0.000 2.360 91 Q HA 0.075 4.416 4.340 0.000 0.000 0.202 91 Q C 0.699 176.698 176.000 -0.001 0.000 0.915 91 Q CA -0.022 55.779 55.803 -0.003 0.000 0.943 91 Q CB 0.236 28.977 28.738 0.004 0.000 1.064 91 Q HN 0.281 nan 8.270 nan 0.000 0.511 92 R N 1.590 122.087 120.500 -0.006 0.000 2.905 92 R HA -0.058 4.282 4.340 0.000 0.000 0.273 92 R C -0.306 175.995 176.300 0.002 0.000 1.033 92 R CA 0.013 56.114 56.100 0.002 0.000 1.182 92 R CB 0.102 30.399 30.300 -0.005 0.000 1.097 92 R HN -0.018 nan 8.270 nan 0.000 0.504 93 D N 1.089 121.495 120.400 0.011 0.000 2.658 93 D HA -0.067 4.574 4.640 0.000 0.000 0.230 93 D C -1.635 174.666 176.300 0.001 0.000 1.118 93 D CA -0.606 53.400 54.000 0.010 0.000 0.848 93 D CB 0.874 41.686 40.800 0.020 0.000 1.160 93 D HN 0.250 nan 8.370 nan 0.000 0.497 94 P HA -0.097 nan 4.420 nan 0.000 0.218 94 P C 0.332 177.625 177.300 -0.012 0.000 1.149 94 P CA 0.855 63.949 63.100 -0.010 0.000 0.817 94 P CB 0.244 31.940 31.700 -0.007 0.000 0.785 95 D N -1.060 119.337 120.400 -0.004 0.000 2.249 95 D HA -0.109 4.531 4.640 0.000 0.000 0.205 95 D C 1.920 178.219 176.300 -0.003 0.000 0.962 95 D CA 0.830 54.828 54.000 -0.003 0.000 0.860 95 D CB -0.419 40.384 40.800 0.005 0.000 0.955 95 D HN 0.369 nan 8.370 nan 0.000 0.505 96 E N 0.187 120.389 120.200 0.004 0.000 2.112 96 E HA -0.103 4.247 4.350 0.000 0.000 0.190 96 E C 1.923 178.502 176.600 -0.035 0.000 0.979 96 E CA 0.276 56.682 56.400 0.010 0.000 0.814 96 E CB -0.033 29.692 29.700 0.042 0.000 0.762 96 E HN 0.057 nan 8.360 nan 0.000 0.460 97 L N 1.173 122.369 121.223 -0.045 0.000 2.027 97 L HA 0.022 4.362 4.340 0.000 0.000 0.206 97 L C 2.370 179.192 176.870 -0.080 0.000 1.074 97 L CA 2.111 56.903 54.840 -0.080 0.000 0.745 97 L CB -0.968 41.053 42.059 -0.062 0.000 0.898 97 L HN 0.235 nan 8.230 nan 0.000 0.433 98 A N -0.173 122.616 122.820 -0.052 0.000 1.896 98 A HA -0.298 4.022 4.320 0.000 0.000 0.220 98 A C 2.446 179.996 177.584 -0.056 0.000 1.206 98 A CA 2.678 54.687 52.037 -0.047 0.000 0.647 98 A CB -1.405 17.576 19.000 -0.031 0.000 0.828 98 A HN 0.609 nan 8.150 nan 0.000 0.455 99 A N -1.222 121.567 122.820 -0.052 0.000 1.969 99 A HA 0.104 4.424 4.320 0.000 0.000 0.218 99 A C 2.109 179.642 177.584 -0.085 0.000 1.169 99 A CA 1.642 53.649 52.037 -0.051 0.000 0.635 99 A CB -0.515 18.470 19.000 -0.025 0.000 0.810 99 A HN 0.729 nan 8.150 nan 0.000 0.445 100 L N 0.297 121.432 121.223 -0.145 0.000 1.988 100 L HA -0.090 4.250 4.340 0.000 0.000 0.207 100 L C 2.207 178.959 176.870 -0.197 0.000 1.071 100 L CA 1.891 56.566 54.840 -0.275 0.000 0.744 100 L CB -0.695 41.081 42.059 -0.472 0.000 0.893 100 L HN 0.417 nan 8.230 nan 0.000 0.433 101 I N -0.054 120.423 120.570 -0.155 0.000 2.248 101 I HA -0.307 3.863 4.170 0.000 0.000 0.248 101 I C 2.428 178.495 176.117 -0.083 0.000 1.107 101 I CA 1.195 62.428 61.300 -0.112 0.000 1.373 101 I CB -0.548 37.400 38.000 -0.087 0.000 1.055 101 I HN 0.379 nan 8.210 nan 0.000 0.418 102 E N 0.830 120.987 120.200 -0.073 0.000 2.085 102 E HA -0.215 4.135 4.350 0.000 0.000 0.194 102 E C 2.238 178.806 176.600 -0.053 0.000 0.994 102 E CA 1.473 57.840 56.400 -0.056 0.000 0.801 102 E CB -0.382 29.289 29.700 -0.049 0.000 0.743 102 E HN 0.566 nan 8.360 nan 0.000 0.453 103 I N 0.647 121.180 120.570 -0.060 0.000 2.202 103 I HA -0.229 3.942 4.170 0.000 0.000 0.242 103 I C 2.479 178.572 176.117 -0.041 0.000 1.091 103 I CA 0.738 62.013 61.300 -0.040 0.000 1.368 103 I CB -0.209 37.781 38.000 -0.018 0.000 1.058 103 I HN -0.000 nan 8.210 nan 0.000 0.410 104 I N 0.405 120.934 120.570 -0.069 0.000 2.208 104 I HA -0.324 3.846 4.170 0.000 0.000 0.245 104 I C 2.484 178.574 176.117 -0.044 0.000 1.097 104 I CA 1.734 62.996 61.300 -0.063 0.000 1.363 104 I CB -0.487 37.458 38.000 -0.092 0.000 1.051 104 I HN 0.282 nan 8.210 nan 0.000 0.413 105 T N -0.296 114.231 114.554 -0.046 0.000 2.746 105 T HA -0.186 4.164 4.350 0.000 0.000 0.267 105 T C 1.498 176.180 174.700 -0.029 0.000 1.039 105 T CA 1.548 63.626 62.100 -0.037 0.000 1.142 105 T CB -0.322 68.524 68.868 -0.037 0.000 0.866 105 T HN 0.303 nan 8.240 nan 0.000 0.444 106 D N 0.700 121.083 120.400 -0.029 0.000 2.144 106 D HA -0.015 4.625 4.640 0.000 0.000 0.200 106 D C 2.301 178.591 176.300 -0.017 0.000 0.978 106 D CA 0.415 54.401 54.000 -0.025 0.000 0.833 106 D CB -0.570 40.215 40.800 -0.025 0.000 0.961 106 D HN 0.166 nan 8.370 nan 0.000 0.470 107 V N 0.724 120.632 119.914 -0.010 0.000 2.287 107 V HA -0.234 3.886 4.120 0.000 0.000 0.248 107 V C 2.576 178.676 176.094 0.009 0.000 1.053 107 V CA 1.288 63.590 62.300 0.005 0.000 1.027 107 V CB -0.377 31.452 31.823 0.010 0.000 0.646 107 V HN 0.076 nan 8.190 nan 0.000 0.447 108 V N -0.629 119.284 119.914 -0.002 0.000 2.453 108 V HA -0.203 3.917 4.120 0.000 0.000 0.247 108 V C 2.296 178.387 176.094 -0.005 0.000 1.048 108 V CA 1.731 64.033 62.300 0.003 0.000 1.049 108 V CB -0.686 31.132 31.823 -0.009 0.000 0.672 108 V HN 0.592 nan 8.190 nan 0.000 0.457 109 E N 0.188 120.377 120.200 -0.018 0.000 2.077 109 E HA -0.281 4.070 4.350 0.000 0.000 0.193 109 E C 2.272 178.848 176.600 -0.039 0.000 0.989 109 E CA 1.556 57.938 56.400 -0.030 0.000 0.800 109 E CB -0.094 29.587 29.700 -0.032 0.000 0.746 109 E HN 0.709 nan 8.360 nan 0.000 0.452 110 E N 0.790 120.970 120.200 -0.033 0.000 2.077 110 E HA -0.194 4.156 4.350 0.000 0.000 0.193 110 E C 2.067 178.633 176.600 -0.056 0.000 0.989 110 E CA 0.851 57.223 56.400 -0.047 0.000 0.800 110 E CB -0.041 29.641 29.700 -0.030 0.000 0.746 110 E HN 0.213 nan 8.360 nan 0.000 0.452 111 I N 0.417 120.993 120.570 0.009 0.000 2.264 111 I HA -0.325 3.845 4.170 0.000 0.000 0.248 111 I C 1.997 178.124 176.117 0.016 0.000 1.111 111 I CA 0.755 62.111 61.300 0.092 0.000 1.382 111 I CB -0.108 37.992 38.000 0.168 0.000 1.060 111 I HN 0.333 nan 8.210 nan 0.000 0.418 112 C N 1.214 120.501 119.300 -0.023 0.000 2.626 112 C HA 0.379 4.839 4.460 0.000 0.000 0.266 112 C C 1.514 176.430 174.990 -0.124 0.000 1.317 112 C CA -0.964 58.022 59.018 -0.053 0.000 1.716 112 C CB -1.821 25.899 27.740 -0.034 0.000 1.819 112 C HN 0.421 nan 8.230 nan 0.000 0.578 113 A N 2.421 125.143 122.820 -0.162 0.000 2.580 113 A HA 0.159 4.479 4.320 0.000 0.000 0.244 113 A C -0.925 176.505 177.584 -0.258 0.000 1.045 113 A CA -0.101 51.821 52.037 -0.192 0.000 0.761 113 A CB -0.013 18.866 19.000 -0.202 0.000 0.962 113 A HN 0.386 nan 8.150 nan 0.000 0.512 114 P HA -0.010 nan 4.420 nan 0.000 0.233 114 P C 1.393 178.415 177.300 -0.464 0.000 1.167 114 P CA 1.191 64.093 63.100 -0.331 0.000 0.770 114 P CB 0.194 31.745 31.700 -0.249 0.000 0.837 115 A N 0.386 123.030 122.820 -0.294 0.000 1.940 115 A HA -0.225 4.095 4.320 0.000 0.000 0.219 115 A C 2.137 179.653 177.584 -0.114 0.000 1.176 115 A CA 1.635 53.569 52.037 -0.172 0.000 0.631 115 A CB -1.205 17.717 19.000 -0.131 0.000 0.814 115 A HN 0.157 nan 8.150 nan 0.000 0.446 116 N N -1.045 117.438 118.700 -0.362 0.000 2.270 116 N HA -0.105 4.635 4.740 0.000 0.000 0.181 116 N C -0.197 175.178 175.510 -0.225 0.000 1.016 116 N CA 1.197 53.874 53.050 -0.621 0.000 0.870 116 N CB -0.352 37.217 38.487 -1.530 0.000 0.979 116 N HN 0.672 nan 8.380 nan 0.000 0.431 117 H N -2.070 116.856 119.070 -0.240 0.000 2.741 117 H HA -0.138 4.418 4.556 0.000 0.000 0.305 117 H C -0.681 174.703 175.328 0.095 0.000 1.169 117 H CA 0.531 56.546 56.048 -0.055 0.000 1.144 117 H CB -2.159 27.603 29.762 -0.001 0.000 1.397 117 H HN 0.289 nan 8.280 nan 0.000 0.409 118 W N 0.317 121.607 121.300 -0.016 0.000 2.316 118 W HA 0.573 5.232 4.660 -0.001 0.000 0.321 118 W C 0.724 177.156 176.519 -0.146 0.000 1.203 118 W CA -1.039 56.258 57.345 -0.080 0.000 1.214 118 W CB 1.071 30.511 29.460 -0.032 0.000 1.169 118 W HN 0.126 nan 8.180 nan 0.000 0.561 119 S N 1.919 117.592 115.700 -0.045 0.000 2.489 119 S HA 0.552 5.023 4.470 0.000 0.000 0.277 119 S C -0.801 173.763 174.600 -0.059 0.000 1.230 119 S CA -0.412 57.720 58.200 -0.113 0.000 1.053 119 S CB 0.092 63.090 63.200 -0.337 0.000 0.955 119 S HN 0.198 nan 8.310 nan 0.000 0.488 120 V N 6.522 126.433 119.914 -0.006 0.000 2.487 120 V HA 0.577 4.697 4.120 0.000 0.000 0.298 120 V C 0.144 176.236 176.094 -0.004 0.000 1.028 120 V CA -0.918 61.377 62.300 -0.007 0.000 0.860 120 V CB 1.597 33.431 31.823 0.018 0.000 0.991 120 V HN 0.860 nan 8.190 nan 0.000 0.427 121 R N 2.072 122.563 120.500 -0.016 0.000 2.732 121 R HA 0.735 5.075 4.340 0.000 0.000 0.278 121 R C -0.180 176.103 176.300 -0.029 0.000 0.976 121 R CA -0.318 55.775 56.100 -0.012 0.000 0.963 121 R CB 2.003 32.297 30.300 -0.010 0.000 1.150 121 R HN 0.889 nan 8.270 nan 0.000 0.478 122 T N -0.480 114.055 114.554 -0.032 0.000 2.867 122 T HA 0.489 4.840 4.350 0.000 0.000 0.282 122 T C -0.597 174.024 174.700 -0.131 0.000 1.000 122 T CA -0.647 61.412 62.100 -0.068 0.000 1.042 122 T CB 1.527 70.357 68.868 -0.063 0.000 0.973 122 T HN 0.190 nan 8.240 nan 0.000 0.465 123 V N 3.309 123.098 119.914 -0.209 0.000 2.349 123 V HA 0.802 4.922 4.120 0.000 0.000 0.284 123 V C 0.741 176.528 176.094 -0.512 0.000 1.014 123 V CA 0.367 62.433 62.300 -0.390 0.000 0.826 123 V CB 0.320 32.018 31.823 -0.209 0.000 1.009 123 V HN 1.558 nan 8.190 nan 0.000 0.431 124 G N 3.845 111.904 108.800 -1.236 0.000 2.347 124 G HA2 0.088 4.049 3.960 0.000 0.000 0.341 124 G HA3 0.088 4.049 3.960 0.000 0.000 0.341 124 G C -1.667 173.046 174.900 -0.311 0.000 1.287 124 G CA -0.781 43.987 45.100 -0.553 0.000 0.984 124 G HN 0.529 nan 8.290 nan 0.000 0.526 125 D N 0.581 120.973 120.400 -0.014 0.000 2.347 125 D HA 0.424 5.064 4.640 0.000 0.000 0.235 125 D C 1.738 178.045 176.300 0.011 0.000 1.149 125 D CA -0.467 53.565 54.000 0.054 0.000 0.850 125 D CB 0.921 41.769 40.800 0.081 0.000 1.061 125 D HN 0.327 nan 8.370 nan 0.000 0.487 126 L N 2.703 123.928 121.223 0.004 0.000 2.478 126 L HA 0.081 4.422 4.340 0.000 0.000 0.223 126 L C 2.098 178.969 176.870 0.003 0.000 1.140 126 L CA 0.422 55.259 54.840 -0.005 0.000 0.842 126 L CB 0.041 42.094 42.059 -0.009 0.000 0.953 126 L HN 0.442 nan 8.230 nan 0.000 0.452 127 G N -0.340 108.470 108.800 0.016 0.000 2.882 127 G HA2 0.004 3.964 3.960 0.000 0.000 0.206 127 G HA3 0.004 3.964 3.960 0.000 0.000 0.206 127 G C 1.311 176.216 174.900 0.008 0.000 1.155 127 G CA 0.032 45.140 45.100 0.013 0.000 0.800 127 G HN 0.305 nan 8.290 nan 0.000 0.524 128 L N 0.043 121.269 121.223 0.005 0.000 2.731 128 L HA 0.335 4.675 4.340 0.000 0.000 0.240 128 L C 1.986 178.850 176.870 -0.010 0.000 1.120 128 L CA 0.133 54.973 54.840 0.001 0.000 0.913 128 L CB 0.293 42.356 42.059 0.006 0.000 1.213 128 L HN 0.381 nan 8.230 nan 0.000 0.515 129 I N -2.953 117.609 120.570 -0.015 0.000 3.956 129 I HA 0.532 4.702 4.170 0.000 0.000 0.333 129 I C 0.676 176.778 176.117 -0.025 0.000 1.302 129 I CA -0.140 61.145 61.300 -0.025 0.000 1.122 129 I CB 0.180 38.160 38.000 -0.032 0.000 1.013 129 I HN 0.056 nan 8.210 nan 0.000 0.405 130 G N 1.648 110.437 108.800 -0.018 0.000 2.692 130 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 130 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 130 G C 0.043 174.934 174.900 -0.015 0.000 1.243 130 G CA -0.237 44.853 45.100 -0.017 0.000 0.782 130 G HN 0.156 nan 8.290 nan 0.000 0.625 131 E N 0.366 120.559 120.200 -0.012 0.000 2.072 131 E HA -0.077 4.273 4.350 0.000 0.000 0.191 131 E C 2.280 178.872 176.600 -0.013 0.000 0.985 131 E CA 1.584 57.977 56.400 -0.011 0.000 0.801 131 E CB -0.029 29.666 29.700 -0.009 0.000 0.750 131 E HN 0.643 nan 8.360 nan 0.000 0.452 132 E N 0.210 120.401 120.200 -0.015 0.000 2.072 132 E HA -0.083 4.267 4.350 0.000 0.000 0.191 132 E C -0.913 175.675 176.600 -0.020 0.000 0.985 132 E CA 1.220 57.610 56.400 -0.017 0.000 0.801 132 E CB -1.024 28.666 29.700 -0.018 0.000 0.750 132 E HN 0.146 nan 8.360 nan 0.000 0.452 133 P HA -0.064 nan 4.420 nan 0.000 0.216 133 P C 1.046 178.332 177.300 -0.024 0.000 1.153 133 P CA 2.113 65.197 63.100 -0.027 0.000 0.848 133 P CB -0.214 31.467 31.700 -0.033 0.000 0.787 134 A N 0.227 123.035 122.820 -0.020 0.000 1.892 134 A HA -0.258 4.062 4.320 0.000 0.000 0.218 134 A C 2.313 179.889 177.584 -0.014 0.000 1.188 134 A CA 1.756 53.784 52.037 -0.016 0.000 0.631 134 A CB -1.195 17.798 19.000 -0.010 0.000 0.822 134 A HN 0.043 nan 8.150 nan 0.000 0.447 135 R N -1.009 119.483 120.500 -0.013 0.000 2.070 135 R HA -0.115 4.225 4.340 0.000 0.000 0.233 135 R C 2.561 178.851 176.300 -0.016 0.000 1.137 135 R CA 1.717 57.809 56.100 -0.013 0.000 0.945 135 R CB -0.329 29.963 30.300 -0.012 0.000 0.845 135 R HN 0.501 nan 8.270 nan 0.000 0.430 136 R N 0.230 120.719 120.500 -0.018 0.000 2.073 136 R HA -0.143 4.197 4.340 0.000 0.000 0.234 136 R C 2.307 178.594 176.300 -0.022 0.000 1.134 136 R CA 1.195 57.283 56.100 -0.021 0.000 0.952 136 R CB -0.422 29.864 30.300 -0.024 0.000 0.850 136 R HN 0.076 nan 8.270 nan 0.000 0.433 137 L N 0.667 121.877 121.223 -0.022 0.000 2.017 137 L HA -0.172 4.169 4.340 0.000 0.000 0.208 137 L C 2.473 179.332 176.870 -0.018 0.000 1.073 137 L CA 1.753 56.580 54.840 -0.022 0.000 0.745 137 L CB -0.421 41.623 42.059 -0.025 0.000 0.894 137 L HN -0.012 nan 8.230 nan 0.000 0.432 138 R N -0.476 120.015 120.500 -0.016 0.000 2.096 138 R HA -0.070 4.270 4.340 0.000 0.000 0.235 138 R C 2.072 178.365 176.300 -0.012 0.000 1.127 138 R CA 1.570 57.663 56.100 -0.011 0.000 0.968 138 R CB -1.052 29.244 30.300 -0.007 0.000 0.861 138 R HN 0.374 nan 8.270 nan 0.000 0.440 139 G N -0.879 107.913 108.800 -0.014 0.000 2.484 139 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 139 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 139 G C 1.408 176.295 174.900 -0.021 0.000 1.130 139 G CA 0.503 45.593 45.100 -0.016 0.000 0.784 139 G HN 0.459 nan 8.290 nan 0.000 0.543 140 A N 0.086 122.893 122.820 -0.022 0.000 1.898 140 A HA 0.237 4.558 4.320 0.000 0.000 0.214 140 A C 2.512 180.082 177.584 -0.023 0.000 1.183 140 A CA 1.404 53.425 52.037 -0.026 0.000 0.622 140 A CB -0.352 18.633 19.000 -0.025 0.000 0.824 140 A HN 0.183 nan 8.150 nan 0.000 0.444 141 V N 0.394 120.299 119.914 -0.016 0.000 2.323 141 V HA -0.152 3.968 4.120 0.000 0.000 0.244 141 V C 2.353 178.441 176.094 -0.009 0.000 1.041 141 V CA 1.834 64.128 62.300 -0.010 0.000 1.025 141 V CB -0.690 31.128 31.823 -0.008 0.000 0.656 141 V HN 0.502 nan 8.190 nan 0.000 0.451 142 E N 0.817 121.012 120.200 -0.009 0.000 2.265 142 E HA -0.167 4.183 4.350 0.000 0.000 0.196 142 E C 2.396 178.989 176.600 -0.013 0.000 0.996 142 E CA 1.504 57.900 56.400 -0.007 0.000 0.832 142 E CB -0.313 29.384 29.700 -0.006 0.000 0.756 142 E HN 0.748 nan 8.360 nan 0.000 0.491 143 S N 0.508 116.195 115.700 -0.021 0.000 2.461 143 S HA -0.069 4.401 4.470 0.000 0.000 0.228 143 S C 1.336 175.914 174.600 -0.037 0.000 1.005 143 S CA 0.619 58.801 58.200 -0.030 0.000 0.942 143 S CB -0.568 62.608 63.200 -0.039 0.000 0.776 143 S HN 0.243 nan 8.310 nan 0.000 0.514 144 T N 1.706 116.242 114.554 -0.030 0.000 2.913 144 T HA 0.480 4.830 4.350 0.000 0.000 0.297 144 T C -2.493 172.198 174.700 -0.016 0.000 1.029 144 T CA -1.731 60.351 62.100 -0.029 0.000 1.104 144 T CB 0.440 69.302 68.868 -0.011 0.000 0.964 144 T HN 0.151 nan 8.240 nan 0.000 0.532 145 P HA 0.168 nan 4.420 nan 0.000 0.269 145 P C 0.466 177.771 177.300 0.008 0.000 1.215 145 P CA -0.268 62.834 63.100 0.003 0.000 0.780 145 P CB 0.885 32.596 31.700 0.018 0.000 0.898 146 E N 0.404 120.618 120.200 0.024 0.000 2.170 146 E HA 0.029 4.379 4.350 0.000 0.000 0.191 146 E C -0.161 176.486 176.600 0.078 0.000 0.981 146 E CA 0.525 56.953 56.400 0.046 0.000 0.830 146 E CB 0.338 30.063 29.700 0.042 0.000 0.775 146 E HN 0.174 nan 8.360 nan 0.000 0.470 147 V N 1.452 121.401 119.914 0.059 0.000 2.328 147 V HA 0.619 4.739 4.120 0.000 0.000 0.278 147 V C -0.255 175.856 176.094 0.028 0.000 1.021 147 V CA -0.319 62.027 62.300 0.077 0.000 0.838 147 V CB 0.977 32.842 31.823 0.069 0.000 0.999 147 V HN 0.242 nan 8.190 nan 0.000 0.447 148 A N 3.245 126.040 122.820 -0.043 0.000 2.606 148 A HA 0.671 4.991 4.320 0.000 0.000 0.293 148 A C 0.748 178.298 177.584 -0.056 0.000 1.082 148 A CA 0.148 52.136 52.037 -0.082 0.000 0.685 148 A CB 1.672 20.574 19.000 -0.162 0.000 1.284 148 A HN 0.969 nan 8.150 nan 0.000 0.408 149 S N -0.029 115.711 115.700 0.067 0.000 2.474 149 S HA 0.111 4.581 4.470 0.000 0.000 0.235 149 S C 0.138 174.876 174.600 0.230 0.000 0.997 149 S CA 1.309 59.608 58.200 0.164 0.000 0.949 149 S CB -0.258 63.068 63.200 0.210 0.000 0.766 149 S HN 1.387 nan 8.310 nan 0.000 0.517 150 F N 2.281 122.144 119.950 -0.146 0.000 2.573 150 F HA 0.496 5.024 4.527 0.001 0.000 0.316 150 F C -0.716 174.846 175.800 -0.398 0.000 1.148 150 F CA -1.364 56.495 58.000 -0.236 0.000 0.940 150 F CB 1.325 40.017 39.000 -0.513 0.000 1.214 150 F HN 0.079 nan 8.300 nan 0.000 0.448 151 H N 4.955 123.568 119.070 -0.761 0.000 2.492 151 H HA 0.724 5.280 4.556 -0.000 0.000 0.345 151 H C -1.152 173.628 175.328 -0.913 0.000 1.136 151 H CA -0.951 54.724 56.048 -0.622 0.000 1.202 151 H CB 2.493 32.040 29.762 -0.358 0.000 1.524 151 H HN 0.371 nan 8.280 nan 0.000 0.506 152 V N 3.450 123.078 119.914 -0.477 0.000 2.483 152 V HA 0.132 4.252 4.120 0.000 0.000 0.297 152 V C -0.245 175.741 176.094 -0.180 0.000 1.027 152 V CA -1.044 61.025 62.300 -0.385 0.000 0.855 152 V CB 1.599 33.255 31.823 -0.278 0.000 0.995 152 V HN 0.691 nan 8.190 nan 0.000 0.424 153 N N 3.100 121.712 118.700 -0.146 0.000 2.426 153 N HA 0.509 5.249 4.740 0.000 0.000 0.275 153 N C -0.440 175.044 175.510 -0.044 0.000 1.019 153 N CA -0.292 52.709 53.050 -0.082 0.000 0.941 153 N CB 2.172 40.613 38.487 -0.076 0.000 1.123 153 N HN 0.645 nan 8.380 nan 0.000 0.486 154 V N -0.519 119.372 119.914 -0.039 0.000 2.370 154 V HA 0.832 4.952 4.120 0.000 0.000 0.283 154 V C 0.123 176.202 176.094 -0.025 0.000 1.023 154 V CA -1.201 61.086 62.300 -0.022 0.000 0.857 154 V CB 0.905 32.716 31.823 -0.021 0.000 0.985 154 V HN 0.632 nan 8.190 nan 0.000 0.443 155 A N 5.225 128.059 122.820 0.022 0.000 2.260 155 A HA 0.779 5.099 4.320 0.000 0.000 0.312 155 A C -0.387 177.258 177.584 0.102 0.000 1.321 155 A CA -0.457 51.616 52.037 0.060 0.000 0.928 155 A CB 0.582 19.670 19.000 0.147 0.000 1.158 155 A HN 1.305 nan 8.150 nan 0.000 0.542 156 V N 2.012 121.959 119.914 0.054 0.000 2.482 156 V HA 0.646 4.766 4.120 0.000 0.000 0.295 156 V C 0.847 176.966 176.094 0.042 0.000 1.026 156 V CA 0.301 62.612 62.300 0.018 0.000 0.856 156 V CB 1.194 32.999 31.823 -0.029 0.000 1.001 156 V HN 1.859 nan 8.190 nan 0.000 0.424 157 G N 3.820 112.655 108.800 0.059 0.000 2.256 157 G HA2 -0.288 3.672 3.960 0.000 0.000 0.272 157 G HA3 -0.288 3.672 3.960 0.000 0.000 0.272 157 G C -0.577 174.406 174.900 0.139 0.000 1.076 157 G CA 0.613 45.752 45.100 0.065 0.000 0.882 157 G HN 1.067 nan 8.290 nan 0.000 0.497 158 Y N 0.120 120.484 120.300 0.108 0.000 2.429 158 Y HA 0.639 5.189 4.550 0.001 0.000 0.342 158 Y C 0.437 176.481 175.900 0.241 0.000 1.004 158 Y CA -0.094 58.114 58.100 0.181 0.000 1.075 158 Y CB 2.130 40.745 38.460 0.258 0.000 1.214 158 Y HN 0.572 nan 8.280 nan 0.000 0.455 159 G N 1.915 110.303 108.800 -0.686 0.000 2.753 159 G HA2 0.415 4.375 3.960 0.000 0.000 0.297 159 G HA3 0.415 4.375 3.960 0.000 0.000 0.297 159 G C 0.124 174.625 174.900 -0.665 0.000 1.430 159 G CA -0.284 44.571 45.100 -0.409 0.000 1.040 159 G HN 1.014 nan 8.290 nan 0.000 0.530 160 G N 0.750 109.382 108.800 -0.280 0.000 2.414 160 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 160 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 160 G C 1.627 176.494 174.900 -0.054 0.000 1.188 160 G CA 0.634 45.671 45.100 -0.106 0.000 0.783 160 G HN 0.604 nan 8.290 nan 0.000 0.537 161 R N -0.256 120.227 120.500 -0.029 0.000 2.075 161 R HA 0.015 4.355 4.340 0.000 0.000 0.232 161 R C 2.600 178.873 176.300 -0.045 0.000 1.126 161 R CA 1.118 57.212 56.100 -0.010 0.000 0.963 161 R CB -0.265 30.039 30.300 0.006 0.000 0.858 161 R HN 0.167 nan 8.270 nan 0.000 0.435 162 R N 1.702 122.159 120.500 -0.073 0.000 2.127 162 R HA -0.159 4.181 4.340 0.000 0.000 0.238 162 R C 1.826 178.070 176.300 -0.094 0.000 1.134 162 R CA 1.728 57.782 56.100 -0.076 0.000 0.975 162 R CB -0.307 29.949 30.300 -0.074 0.000 0.865 162 R HN 0.323 nan 8.270 nan 0.000 0.447 163 E N -0.480 119.641 120.200 -0.132 0.000 2.152 163 E HA -0.119 4.231 4.350 0.000 0.000 0.192 163 E C 1.771 178.283 176.600 -0.148 0.000 0.983 163 E CA 1.107 57.441 56.400 -0.110 0.000 0.818 163 E CB -0.033 29.652 29.700 -0.024 0.000 0.758 163 E HN 0.438 nan 8.360 nan 0.000 0.467 164 I N 0.238 120.739 120.570 -0.114 0.000 2.286 164 I HA -0.217 3.953 4.170 0.000 0.000 0.245 164 I C 2.307 178.330 176.117 -0.157 0.000 1.104 164 I CA 0.447 61.654 61.300 -0.155 0.000 1.397 164 I CB 0.000 37.966 38.000 -0.058 0.000 1.072 164 I HN 0.007 nan 8.210 nan 0.000 0.417 165 V N 0.611 120.462 119.914 -0.105 0.000 2.332 165 V HA -0.310 3.810 4.120 0.000 0.000 0.248 165 V C 1.969 177.996 176.094 -0.112 0.000 1.055 165 V CA 1.955 64.202 62.300 -0.089 0.000 1.038 165 V CB -0.607 31.180 31.823 -0.059 0.000 0.651 165 V HN 0.419 nan 8.190 nan 0.000 0.450 166 D N -0.117 120.202 120.400 -0.136 0.000 2.194 166 D HA -0.001 4.639 4.640 0.000 0.000 0.204 166 D C 2.215 178.395 176.300 -0.201 0.000 0.964 166 D CA 1.348 55.254 54.000 -0.156 0.000 0.846 166 D CB -0.034 40.662 40.800 -0.173 0.000 0.962 166 D HN 0.431 nan 8.370 nan 0.000 0.490 167 A N 0.629 123.302 122.820 -0.244 0.000 1.930 167 A HA -0.111 4.210 4.320 0.000 0.000 0.217 167 A C 2.485 179.943 177.584 -0.210 0.000 1.175 167 A CA 0.949 52.829 52.037 -0.261 0.000 0.627 167 A CB -0.614 18.186 19.000 -0.334 0.000 0.815 167 A HN 0.122 nan 8.150 nan 0.000 0.443 168 V N 0.349 120.150 119.914 -0.189 0.000 2.343 168 V HA -0.250 3.870 4.120 0.000 0.000 0.247 168 V C 2.624 178.654 176.094 -0.106 0.000 1.051 168 V CA 2.161 64.376 62.300 -0.141 0.000 1.036 168 V CB -0.790 30.964 31.823 -0.116 0.000 0.654 168 V HN 0.531 nan 8.190 nan 0.000 0.451 169 R N 0.187 120.627 120.500 -0.101 0.000 2.115 169 R HA 0.020 4.361 4.340 0.000 0.000 0.226 169 R C 2.385 178.639 176.300 -0.078 0.000 1.100 169 R CA 1.230 57.284 56.100 -0.077 0.000 0.980 169 R CB -0.522 29.737 30.300 -0.067 0.000 0.875 169 R HN 0.523 nan 8.270 nan 0.000 0.445 170 A N 1.820 124.580 122.820 -0.100 0.000 1.898 170 A HA -0.119 4.201 4.320 0.000 0.000 0.216 170 A C 2.175 179.710 177.584 -0.082 0.000 1.181 170 A CA 0.824 52.805 52.037 -0.093 0.000 0.620 170 A CB -0.496 18.432 19.000 -0.120 0.000 0.819 170 A HN 0.258 nan 8.150 nan 0.000 0.442 171 L N -0.369 120.798 121.223 -0.094 0.000 1.970 171 L HA -0.192 4.148 4.340 0.000 0.000 0.212 171 L C 2.461 179.297 176.870 -0.058 0.000 1.071 171 L CA 1.757 56.550 54.840 -0.079 0.000 0.751 171 L CB -0.290 41.714 42.059 -0.093 0.000 0.889 171 L HN 0.435 nan 8.230 nan 0.000 0.432 172 L N -1.237 119.953 121.223 -0.055 0.000 2.141 172 L HA -0.191 4.149 4.340 0.000 0.000 0.209 172 L C 2.737 179.585 176.870 -0.036 0.000 1.094 172 L CA 1.093 55.908 54.840 -0.041 0.000 0.763 172 L CB -0.580 41.456 42.059 -0.039 0.000 0.908 172 L HN 0.282 nan 8.230 nan 0.000 0.437 173 S N -0.013 115.663 115.700 -0.040 0.000 2.368 173 S HA -0.173 4.297 4.470 0.000 0.000 0.224 173 S C 2.045 176.627 174.600 -0.030 0.000 1.029 173 S CA 1.312 59.491 58.200 -0.034 0.000 0.988 173 S CB 0.045 63.222 63.200 -0.037 0.000 0.838 173 S HN 0.322 nan 8.310 nan 0.000 0.462 174 K N 0.561 120.940 120.400 -0.034 0.000 2.026 174 K HA -0.052 4.269 4.320 0.000 0.000 0.208 174 K C 2.211 178.797 176.600 -0.024 0.000 1.048 174 K CA 1.602 57.871 56.287 -0.029 0.000 0.929 174 K CB -0.137 32.343 32.500 -0.034 0.000 0.713 174 K HN 0.471 nan 8.250 nan 0.000 0.439 175 E N 0.549 120.735 120.200 -0.025 0.000 2.208 175 E HA -0.146 4.204 4.350 0.000 0.000 0.193 175 E C 1.952 178.542 176.600 -0.017 0.000 0.988 175 E CA 0.392 56.780 56.400 -0.020 0.000 0.828 175 E CB 0.040 29.728 29.700 -0.021 0.000 0.763 175 E HN 0.122 nan 8.360 nan 0.000 0.478 176 L N 1.005 122.218 121.223 -0.018 0.000 2.083 176 L HA -0.109 4.231 4.340 0.000 0.000 0.209 176 L C 2.215 179.077 176.870 -0.014 0.000 1.083 176 L CA 1.793 56.623 54.840 -0.015 0.000 0.752 176 L CB -0.319 41.730 42.059 -0.017 0.000 0.899 176 L HN -0.003 nan 8.230 nan 0.000 0.433 177 A N -0.912 121.899 122.820 -0.015 0.000 2.067 177 A HA -0.127 4.194 4.320 0.000 0.000 0.219 177 A C 1.847 179.425 177.584 -0.011 0.000 1.158 177 A CA 1.338 53.367 52.037 -0.013 0.000 0.661 177 A CB -0.655 18.337 19.000 -0.014 0.000 0.801 177 A HN 0.576 nan 8.150 nan 0.000 0.452 178 N N -0.023 118.670 118.700 -0.012 0.000 2.449 178 N HA 0.088 4.828 4.740 0.000 0.000 0.191 178 N C 0.842 176.347 175.510 -0.009 0.000 1.161 178 N CA 0.945 53.989 53.050 -0.010 0.000 0.863 178 N CB 0.025 38.505 38.487 -0.011 0.000 0.980 178 N HN 0.586 nan 8.380 nan 0.000 0.458 179 G N 0.502 109.297 108.800 -0.009 0.000 2.353 179 G HA2 -0.181 3.780 3.960 0.000 0.000 0.294 179 G HA3 -0.181 3.780 3.960 0.000 0.000 0.294 179 G C -0.006 174.889 174.900 -0.008 0.000 1.077 179 G CA 0.257 45.352 45.100 -0.008 0.000 1.098 179 G HN 0.523 nan 8.290 nan 0.000 0.511 180 A N 0.289 123.104 122.820 -0.009 0.000 2.295 180 A HA 0.954 5.274 4.320 0.000 0.000 0.318 180 A C 0.932 178.512 177.584 -0.008 0.000 1.134 180 A CA 0.598 52.630 52.037 -0.008 0.000 0.827 180 A CB 0.751 19.745 19.000 -0.010 0.000 1.136 180 A HN 1.878 nan 8.150 nan 0.000 0.493 181 T N -1.147 113.403 114.554 -0.007 0.000 2.816 181 T HA 0.504 4.854 4.350 0.000 0.000 0.282 181 T C 1.410 176.106 174.700 -0.007 0.000 0.993 181 T CA 0.041 62.137 62.100 -0.006 0.000 0.994 181 T CB 0.988 69.853 68.868 -0.005 0.000 1.025 181 T HN 1.299 nan 8.240 nan 0.000 0.529 182 A N 1.353 124.169 122.820 -0.006 0.000 1.873 182 A HA -0.168 4.152 4.320 0.000 0.000 0.218 182 A C 2.339 179.920 177.584 -0.006 0.000 1.193 182 A CA 1.900 53.933 52.037 -0.006 0.000 0.629 182 A CB -1.026 17.971 19.000 -0.005 0.000 0.826 182 A HN 1.004 nan 8.150 nan 0.000 0.447 183 E N 0.204 120.402 120.200 -0.004 0.000 2.204 183 E HA -0.200 4.150 4.350 0.000 0.000 0.194 183 E C 1.520 178.119 176.600 -0.003 0.000 0.989 183 E CA 1.376 57.774 56.400 -0.003 0.000 0.824 183 E CB -0.538 29.161 29.700 -0.002 0.000 0.756 183 E HN 0.775 nan 8.360 nan 0.000 0.477 184 E N 0.765 120.963 120.200 -0.004 0.000 2.150 184 E HA -0.034 4.317 4.350 0.000 0.000 0.193 184 E C 2.280 178.876 176.600 -0.006 0.000 0.985 184 E CA 0.646 57.043 56.400 -0.005 0.000 0.814 184 E CB -0.029 29.668 29.700 -0.005 0.000 0.752 184 E HN 0.276 nan 8.360 nan 0.000 0.466 185 L N 0.252 121.470 121.223 -0.008 0.000 2.109 185 L HA -0.137 4.204 4.340 0.000 0.000 0.207 185 L C 2.348 179.212 176.870 -0.010 0.000 1.086 185 L CA 0.514 55.347 54.840 -0.011 0.000 0.760 185 L CB -0.271 41.781 42.059 -0.013 0.000 0.910 185 L HN 0.053 nan 8.230 nan 0.000 0.437 186 V N -0.328 119.582 119.914 -0.006 0.000 2.469 186 V HA -0.287 3.833 4.120 0.000 0.000 0.251 186 V C 1.640 177.733 176.094 -0.001 0.000 1.064 186 V CA 1.794 64.091 62.300 -0.004 0.000 1.066 186 V CB -0.461 31.361 31.823 -0.002 0.000 0.667 186 V HN 0.468 nan 8.190 nan 0.000 0.461 187 D N -0.642 119.758 120.400 -0.001 0.000 2.389 187 D HA 0.203 4.843 4.640 0.000 0.000 0.206 187 D C 2.099 178.401 176.300 0.002 0.000 1.055 187 D CA 0.966 54.968 54.000 0.003 0.000 0.856 187 D CB 0.443 41.245 40.800 0.003 0.000 0.957 187 D HN 0.418 nan 8.370 nan 0.000 0.509 188 A N 0.751 123.569 122.820 -0.003 0.000 1.969 188 A HA -0.035 4.285 4.320 0.000 0.000 0.218 188 A C 1.349 178.929 177.584 -0.007 0.000 1.169 188 A CA 0.421 52.454 52.037 -0.006 0.000 0.635 188 A CB -0.222 18.771 19.000 -0.012 0.000 0.810 188 A HN 0.057 nan 8.150 nan 0.000 0.445 189 V N 2.161 122.070 119.914 -0.008 0.000 2.493 189 V HA 0.319 4.440 4.120 0.000 0.000 0.292 189 V C 0.691 176.794 176.094 0.015 0.000 1.016 189 V CA 0.781 63.075 62.300 -0.009 0.000 1.097 189 V CB 0.064 31.880 31.823 -0.012 0.000 0.947 189 V HN 0.660 nan 8.190 nan 0.000 0.479 190 T N 1.372 115.938 114.554 0.020 0.000 2.865 190 T HA 0.507 4.857 4.350 0.000 0.000 0.294 190 T C 0.773 175.539 174.700 0.110 0.000 1.119 190 T CA -0.592 61.544 62.100 0.060 0.000 1.007 190 T CB 1.596 70.492 68.868 0.047 0.000 1.225 190 T HN 0.012 nan 8.240 nan 0.000 0.515 191 V N 1.100 121.129 119.914 0.191 0.000 2.295 191 V HA -0.135 3.985 4.120 0.000 0.000 0.246 191 V C 2.581 178.860 176.094 0.308 0.000 1.049 191 V CA 2.203 64.729 62.300 0.376 0.000 1.024 191 V CB -1.051 30.947 31.823 0.293 0.000 0.648 191 V HN 0.947 nan 8.190 nan 0.000 0.447 192 E N 0.743 121.043 120.200 0.167 0.000 2.150 192 E HA -0.070 4.280 4.350 0.000 0.000 0.193 192 E C 2.286 178.916 176.600 0.050 0.000 0.985 192 E CA 1.155 57.622 56.400 0.113 0.000 0.814 192 E CB -0.680 29.063 29.700 0.072 0.000 0.752 192 E HN 0.588 nan 8.360 nan 0.000 0.466 193 G N 0.823 109.635 108.800 0.020 0.000 2.408 193 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 193 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 193 G C 1.611 176.445 174.900 -0.109 0.000 1.150 193 G CA 0.646 45.725 45.100 -0.035 0.000 0.776 193 G HN 0.159 nan 8.290 nan 0.000 0.542 194 I N 0.744 121.208 120.570 -0.177 0.000 2.286 194 I HA -0.113 4.057 4.170 0.000 0.000 0.245 194 I C 2.919 178.769 176.117 -0.445 0.000 1.104 194 I CA 0.824 61.865 61.300 -0.431 0.000 1.397 194 I CB -0.152 37.339 38.000 -0.849 0.000 1.072 194 I HN 0.050 nan 8.210 nan 0.000 0.417 195 S N 0.129 115.701 115.700 -0.213 0.000 2.419 195 S HA -0.208 4.262 4.470 0.000 0.000 0.235 195 S C 1.815 176.384 174.600 -0.051 0.000 1.019 195 S CA 1.321 59.505 58.200 -0.025 0.000 0.982 195 S CB -0.285 63.052 63.200 0.229 0.000 0.789 195 S HN 0.465 nan 8.310 nan 0.000 0.490 196 E N 0.509 120.666 120.200 -0.071 0.000 2.299 196 E HA 0.084 4.434 4.350 0.000 0.000 0.193 196 E C 0.860 177.404 176.600 -0.094 0.000 0.998 196 E CA 0.331 56.695 56.400 -0.060 0.000 0.851 196 E CB 0.118 29.791 29.700 -0.046 0.000 0.795 196 E HN 0.359 nan 8.360 nan 0.000 0.492 197 N N 0.221 118.830 118.700 -0.151 0.000 2.187 197 N HA 0.127 4.867 4.740 0.000 0.000 0.212 197 N C -0.043 175.331 175.510 -0.227 0.000 1.152 197 N CA 0.100 53.048 53.050 -0.170 0.000 0.872 197 N CB 0.989 39.374 38.487 -0.170 0.000 1.025 197 N HN 0.056 nan 8.380 nan 0.000 0.514 198 L N -0.185 120.908 121.223 -0.217 0.000 2.468 198 L HA 0.179 4.520 4.340 0.000 0.000 0.254 198 L C 1.460 178.254 176.870 -0.126 0.000 1.171 198 L CA -0.692 54.018 54.840 -0.217 0.000 0.809 198 L CB 0.289 42.261 42.059 -0.145 0.000 1.155 198 L HN -0.023 nan 8.230 nan 0.000 0.473 199 Y N -0.423 119.883 120.300 0.011 0.000 2.384 199 Y HA -0.187 4.363 4.550 0.001 0.000 0.289 199 Y C 2.390 178.290 175.900 -0.001 0.000 1.152 199 Y CA 1.383 59.498 58.100 0.026 0.000 1.258 199 Y CB -0.721 37.791 38.460 0.086 0.000 0.979 199 Y HN 0.679 nan 8.280 nan 0.000 0.549 200 T N -3.898 110.737 114.554 0.136 0.000 3.206 200 T HA 0.149 4.499 4.350 0.000 0.000 0.253 200 T C 0.621 175.334 174.700 0.022 0.000 1.042 200 T CA -0.017 62.118 62.100 0.059 0.000 0.931 200 T CB -0.361 68.542 68.868 0.058 0.000 1.029 200 T HN 0.066 nan 8.240 nan 0.000 0.564 201 S N 1.184 116.891 115.700 0.012 0.000 2.715 201 S HA 0.311 4.781 4.470 0.000 0.000 0.318 201 S C 1.727 176.318 174.600 -0.015 0.000 1.242 201 S CA 1.125 59.319 58.200 -0.010 0.000 1.044 201 S CB -0.821 62.367 63.200 -0.021 0.000 0.760 201 S HN 1.384 nan 8.310 nan 0.000 0.501 202 G N 3.484 112.276 108.800 -0.014 0.000 2.168 202 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 202 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 202 G C -0.094 174.777 174.900 -0.049 0.000 0.997 202 G CA 0.687 45.772 45.100 -0.025 0.000 0.708 202 G HN 0.767 nan 8.290 nan 0.000 0.520 203 Q N 0.061 119.834 119.800 -0.046 0.000 2.348 203 Q HA 0.525 4.865 4.340 0.000 0.000 0.271 203 Q C -2.250 173.732 176.000 -0.031 0.000 1.067 203 Q CA -1.973 53.778 55.803 -0.087 0.000 0.839 203 Q CB 2.205 30.867 28.738 -0.126 0.000 1.354 203 Q HN 0.241 nan 8.270 nan 0.000 0.447 204 P HA 0.040 nan 4.420 nan 0.000 0.271 204 P C -0.905 176.484 177.300 0.149 0.000 1.216 204 P CA -0.163 62.960 63.100 0.038 0.000 0.776 204 P CB 0.627 32.342 31.700 0.024 0.000 0.881 205 D N 3.395 123.874 120.400 0.132 0.000 2.399 205 D HA 0.105 4.745 4.640 0.000 0.000 0.241 205 D C -1.875 174.478 176.300 0.088 0.000 1.133 205 D CA -0.976 53.100 54.000 0.125 0.000 0.890 205 D CB -0.339 40.511 40.800 0.083 0.000 1.201 205 D HN 0.298 nan 8.370 nan 0.000 0.432 206 P HA -0.003 nan 4.420 nan 0.000 0.265 206 P C 0.041 177.254 177.300 -0.146 0.000 1.193 206 P CA 0.105 62.943 63.100 -0.437 0.000 0.765 206 P CB 1.068 32.398 31.700 -0.616 0.000 0.823 207 D N 1.202 121.538 120.400 -0.106 0.000 2.262 207 D HA 0.054 4.694 4.640 0.000 0.000 0.212 207 D C 0.360 176.665 176.300 0.009 0.000 0.964 207 D CA 1.046 55.053 54.000 0.012 0.000 0.875 207 D CB 0.375 41.173 40.800 -0.003 0.000 0.996 207 D HN 0.188 nan 8.370 nan 0.000 0.497 208 L N 1.048 122.189 121.223 -0.136 0.000 2.410 208 L HA 0.370 4.710 4.340 0.000 0.000 0.270 208 L C -1.444 175.371 176.870 -0.092 0.000 0.983 208 L CA -0.748 54.030 54.840 -0.103 0.000 0.822 208 L CB 2.343 44.240 42.059 -0.270 0.000 1.285 208 L HN -0.343 nan 8.230 nan 0.000 0.409 209 V N 6.501 126.392 119.914 -0.037 0.000 2.407 209 V HA 0.498 4.618 4.120 0.000 0.000 0.291 209 V C -0.118 175.988 176.094 0.020 0.000 1.018 209 V CA -0.395 61.895 62.300 -0.017 0.000 0.842 209 V CB 1.561 33.367 31.823 -0.027 0.000 0.996 209 V HN 0.611 nan 8.190 nan 0.000 0.426 210 I N 5.399 126.018 120.570 0.082 0.000 2.321 210 I HA 0.565 4.735 4.170 0.000 0.000 0.291 210 I C 0.176 176.371 176.117 0.130 0.000 0.998 210 I CA -0.203 61.203 61.300 0.177 0.000 1.227 210 I CB 1.206 39.343 38.000 0.229 0.000 1.368 210 I HN 0.547 nan 8.210 nan 0.000 0.466 211 R N 3.800 124.389 120.500 0.148 0.000 2.750 211 R HA 0.665 5.005 4.340 0.000 0.000 0.281 211 R C -0.841 175.632 176.300 0.288 0.000 0.972 211 R CA -0.384 55.835 56.100 0.198 0.000 0.912 211 R CB 2.278 32.739 30.300 0.268 0.000 1.187 211 R HN 0.601 nan 8.270 nan 0.000 0.464 212 T N -0.366 114.347 114.554 0.265 0.000 2.910 212 T HA 0.312 4.662 4.350 0.000 0.000 0.287 212 T C -0.289 174.564 174.700 0.256 0.000 1.050 212 T CA 0.103 62.388 62.100 0.308 0.000 1.011 212 T CB 1.228 70.334 68.868 0.397 0.000 1.195 212 T HN 0.639 nan 8.240 nan 0.000 0.540 213 S N 0.249 116.088 115.700 0.232 0.000 3.561 213 S HA -0.170 4.300 4.470 0.000 0.000 0.318 213 S C 1.140 175.795 174.600 0.092 0.000 1.181 213 S CA 1.611 59.905 58.200 0.156 0.000 0.916 213 S CB -1.873 61.509 63.200 0.302 0.000 0.966 213 S HN 2.040 nan 8.310 nan 0.000 0.550 214 G N 0.377 109.226 108.800 0.082 0.000 2.244 214 G HA2 -0.340 3.620 3.960 0.000 0.000 0.274 214 G HA3 -0.340 3.620 3.960 0.000 0.000 0.274 214 G C -0.237 174.656 174.900 -0.013 0.000 1.002 214 G CA 0.671 45.783 45.100 0.021 0.000 0.740 214 G HN 0.685 nan 8.290 nan 0.000 0.516 215 E N 0.359 120.599 120.200 0.067 0.000 2.220 215 E HA 0.155 4.505 4.350 0.000 0.000 0.272 215 E C 0.905 177.490 176.600 -0.025 0.000 1.099 215 E CA 0.223 56.650 56.400 0.044 0.000 0.907 215 E CB 0.485 30.251 29.700 0.111 0.000 1.022 215 E HN 0.656 nan 8.360 nan 0.000 0.428 216 Q N 2.524 122.212 119.800 -0.186 0.000 2.268 216 Q HA 0.171 4.511 4.340 0.000 0.000 0.289 216 Q C 0.435 176.366 176.000 -0.115 0.000 0.893 216 Q CA -0.131 55.442 55.803 -0.384 0.000 1.057 216 Q CB 0.801 29.166 28.738 -0.622 0.000 1.173 216 Q HN 0.228 nan 8.270 nan 0.000 0.449 217 R N -0.191 120.314 120.500 0.009 0.000 2.527 217 R HA 0.405 4.745 4.340 0.000 0.000 0.236 217 R C 0.783 177.157 176.300 0.124 0.000 1.257 217 R CA -0.008 56.127 56.100 0.058 0.000 1.088 217 R CB 0.601 30.942 30.300 0.069 0.000 1.396 217 R HN 0.159 nan 8.270 nan 0.000 0.571 218 L N -1.564 119.735 121.223 0.125 0.000 2.678 218 L HA 0.192 4.532 4.340 0.000 0.000 0.211 218 L C 0.462 177.437 176.870 0.174 0.000 1.043 218 L CA 0.181 55.111 54.840 0.151 0.000 0.881 218 L CB 0.503 42.630 42.059 0.112 0.000 1.361 218 L HN 0.738 nan 8.230 nan 0.000 0.484 219 S N 0.087 115.881 115.700 0.157 0.000 3.270 219 S HA -0.231 4.239 4.470 0.000 0.000 0.293 219 S C 1.267 176.000 174.600 0.222 0.000 1.278 219 S CA 0.810 59.125 58.200 0.191 0.000 1.038 219 S CB -2.023 61.318 63.200 0.234 0.000 1.218 219 S HN 0.839 nan 8.310 nan 0.000 0.659 220 G N 0.403 109.311 108.800 0.179 0.000 2.233 220 G HA2 -0.347 3.613 3.960 0.000 0.000 0.270 220 G HA3 -0.347 3.613 3.960 0.000 0.000 0.270 220 G C -0.092 174.951 174.900 0.238 0.000 1.011 220 G CA 0.430 45.629 45.100 0.165 0.000 0.762 220 G HN 1.069 nan 8.290 nan 0.000 0.511 221 F N 1.009 120.979 119.950 0.033 0.000 2.543 221 F HA 0.471 4.998 4.527 -0.000 0.000 0.375 221 F C 1.386 177.159 175.800 -0.045 0.000 1.075 221 F CA -0.654 57.275 58.000 -0.119 0.000 1.225 221 F CB 0.067 38.812 39.000 -0.424 0.000 1.099 221 F HN 0.300 nan 8.300 nan 0.000 0.561 222 L N 7.040 128.036 121.223 -0.378 0.000 3.854 222 L HA -0.315 4.025 4.340 0.000 0.000 0.460 222 L C 1.301 178.121 176.870 -0.084 0.000 1.228 222 L CA -0.126 54.519 54.840 -0.326 0.000 0.760 222 L CB -1.291 40.324 42.059 -0.739 0.000 1.597 222 L HN 0.731 nan 8.230 nan 0.000 0.852 223 L N 0.565 121.830 121.223 0.070 0.000 1.997 223 L HA -0.241 4.099 4.340 0.000 0.000 0.216 223 L C 2.005 178.929 176.870 0.089 0.000 1.074 223 L CA 2.782 57.667 54.840 0.075 0.000 0.763 223 L CB -0.558 41.569 42.059 0.113 0.000 0.890 223 L HN 0.667 nan 8.230 nan 0.000 0.434 224 W N -0.005 121.277 121.300 -0.031 0.000 2.379 224 W HA -0.210 4.450 4.660 0.000 0.000 0.307 224 W C 2.263 178.759 176.519 -0.037 0.000 1.200 224 W CA 1.608 58.935 57.345 -0.031 0.000 1.297 224 W CB -0.201 29.254 29.460 -0.008 0.000 1.140 224 W HN 0.321 nan 8.180 nan 0.000 0.507 225 Q N 0.331 120.261 119.800 0.216 0.000 2.172 225 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 225 Q C 2.105 178.090 176.000 -0.024 0.000 0.964 225 Q CA 2.149 58.022 55.803 0.118 0.000 0.855 225 Q CB -0.700 28.096 28.738 0.097 0.000 0.918 225 Q HN 0.190 nan 8.270 nan 0.000 0.444 226 S N -0.867 114.778 115.700 -0.091 0.000 2.622 226 S HA 0.452 4.923 4.470 0.000 0.000 0.236 226 S C 1.591 176.094 174.600 -0.161 0.000 0.956 226 S CA 0.044 58.168 58.200 -0.127 0.000 0.971 226 S CB 0.343 63.442 63.200 -0.169 0.000 0.782 226 S HN 0.308 nan 8.310 nan 0.000 0.468 227 A N 1.045 123.711 122.820 -0.256 0.000 1.986 227 A HA -0.050 4.270 4.320 0.000 0.000 0.220 227 A C 1.066 178.218 177.584 -0.720 0.000 1.171 227 A CA 1.206 52.919 52.037 -0.539 0.000 0.640 227 A CB -0.717 17.824 19.000 -0.765 0.000 0.811 227 A HN 0.734 nan 8.150 nan 0.000 0.451 228 Y N -0.339 119.915 120.300 -0.077 0.000 2.715 228 Y HA 0.321 4.871 4.550 -0.000 0.000 0.255 228 Y C 0.444 176.331 175.900 -0.021 0.000 1.139 228 Y CA -0.553 57.519 58.100 -0.047 0.000 1.151 228 Y CB 0.107 38.536 38.460 -0.052 0.000 1.201 228 Y HN 0.062 nan 8.280 nan 0.000 0.556 229 S N 0.874 116.600 115.700 0.042 0.000 2.586 229 S HA 0.216 4.686 4.470 0.000 0.000 0.274 229 S C 0.061 174.696 174.600 0.057 0.000 1.281 229 S CA -1.001 57.224 58.200 0.041 0.000 1.035 229 S CB 1.043 64.223 63.200 -0.033 0.000 0.962 229 S HN 0.169 nan 8.310 nan 0.000 0.512 230 E N 1.631 121.894 120.200 0.105 0.000 2.392 230 E HA 0.148 4.498 4.350 0.000 0.000 0.264 230 E C -0.569 176.064 176.600 0.055 0.000 1.024 230 E CA 0.376 56.845 56.400 0.116 0.000 0.903 230 E CB 0.478 30.314 29.700 0.227 0.000 0.963 230 E HN 0.505 nan 8.360 nan 0.000 0.432 231 M N 2.139 121.742 119.600 0.006 0.000 2.336 231 M HA 0.375 4.855 4.480 0.000 0.000 0.342 231 M C -0.881 175.276 176.300 -0.239 0.000 1.128 231 M CA -0.643 54.545 55.300 -0.187 0.000 1.016 231 M CB 1.549 33.981 32.600 -0.280 0.000 1.665 231 M HN 0.503 nan 8.290 nan 0.000 0.445 232 W N 3.569 124.546 121.300 -0.537 0.000 2.739 232 W HA 0.664 5.318 4.660 -0.011 0.000 0.331 232 W C -2.200 174.009 176.519 -0.517 0.000 1.049 232 W CA -0.448 56.662 57.345 -0.392 0.000 1.234 232 W CB 1.171 30.575 29.460 -0.095 0.000 1.404 232 W HN 0.415 nan 8.180 nan 0.000 0.477 233 F N 3.741 123.348 119.950 -0.572 0.000 2.522 233 F HA 0.685 5.211 4.527 -0.003 0.000 0.324 233 F C 0.474 175.747 175.800 -0.880 0.000 1.077 233 F CA -0.936 56.783 58.000 -0.469 0.000 0.944 233 F CB 2.233 41.074 39.000 -0.265 0.000 1.175 233 F HN 0.123 nan 8.300 nan 0.000 0.468 234 T N 0.159 114.606 114.554 -0.177 0.000 2.896 234 T HA 0.283 4.633 4.350 0.000 0.000 0.297 234 T C 0.410 175.143 174.700 0.056 0.000 1.108 234 T CA -0.492 61.547 62.100 -0.101 0.000 1.004 234 T CB 1.508 70.455 68.868 0.131 0.000 1.159 234 T HN 0.668 nan 8.240 nan 0.000 0.499 235 E N 1.171 121.385 120.200 0.023 0.000 2.285 235 E HA 0.133 4.483 4.350 0.000 0.000 0.194 235 E C 0.950 177.534 176.600 -0.027 0.000 0.997 235 E CA 0.189 56.586 56.400 -0.005 0.000 0.845 235 E CB 0.001 29.683 29.700 -0.031 0.000 0.782 235 E HN 0.702 nan 8.360 nan 0.000 0.491 236 A N 2.966 125.825 122.820 0.065 0.000 2.522 236 A HA 0.003 4.323 4.320 0.000 0.000 0.256 236 A C 0.005 177.693 177.584 0.175 0.000 1.086 236 A CA -0.157 51.938 52.037 0.097 0.000 0.763 236 A CB -0.218 18.906 19.000 0.207 0.000 1.024 236 A HN 0.112 nan 8.150 nan 0.000 0.502 237 H N 1.765 120.997 119.070 0.270 0.000 2.998 237 H HA -0.123 4.435 4.556 0.003 0.000 0.353 237 H C 1.250 176.746 175.328 0.281 0.000 1.099 237 H CA 0.537 56.757 56.048 0.287 0.000 1.393 237 H CB 0.336 30.297 29.762 0.332 0.000 1.343 237 H HN 0.973 nan 8.280 nan 0.000 0.609 238 W N 3.630 125.066 121.300 0.227 0.000 2.335 238 W HA -0.103 4.560 4.660 0.005 0.000 0.311 238 W C -1.308 175.229 176.519 0.029 0.000 1.213 238 W CA 1.179 58.590 57.345 0.109 0.000 1.274 238 W CB -1.111 28.363 29.460 0.024 0.000 1.148 238 W HN 0.512 nan 8.180 nan 0.000 0.498 239 P HA -0.038 nan 4.420 nan 0.000 0.239 239 P C 0.674 177.579 177.300 -0.659 0.000 1.184 239 P CA 1.744 64.347 63.100 -0.828 0.000 0.760 239 P CB -0.365 30.526 31.700 -1.349 0.000 0.884 240 A N -1.894 120.765 122.820 -0.268 0.000 2.348 240 A HA 0.171 4.491 4.320 0.000 0.000 0.224 240 A C 0.456 178.062 177.584 0.036 0.000 1.227 240 A CA -0.388 51.651 52.037 0.004 0.000 0.885 240 A CB -0.892 18.246 19.000 0.229 0.000 0.933 240 A HN 0.063 nan 8.150 nan 0.000 0.506 241 F N 1.978 121.786 119.950 -0.237 0.000 2.578 241 F HA 0.306 4.841 4.527 0.013 0.000 0.376 241 F C 0.855 176.683 175.800 0.047 0.000 1.085 241 F CA 0.500 58.433 58.000 -0.112 0.000 1.260 241 F CB 0.437 39.219 39.000 -0.363 0.000 1.095 241 F HN 0.169 nan 8.300 nan 0.000 0.573 242 R N 2.973 123.305 120.500 -0.281 0.000 2.873 242 R HA 0.210 4.551 4.340 0.000 0.000 0.264 242 R C 0.619 176.675 176.300 -0.407 0.000 1.026 242 R CA -0.947 55.075 56.100 -0.130 0.000 1.002 242 R CB 0.820 31.045 30.300 -0.126 0.000 1.174 242 R HN 0.686 nan 8.270 nan 0.000 0.488 243 H N 0.847 119.528 119.070 -0.648 0.000 2.422 243 H HA -0.122 4.433 4.556 -0.001 0.000 0.298 243 H C 1.493 176.477 175.328 -0.573 0.000 1.098 243 H CA 2.329 57.685 56.048 -1.153 0.000 1.315 243 H CB 0.154 29.359 29.762 -0.929 0.000 1.382 243 H HN 0.406 nan 8.280 nan 0.000 0.523 244 V N -1.760 117.912 119.914 -0.403 0.000 2.548 244 V HA -0.142 3.978 4.120 0.000 0.000 0.249 244 V C 1.797 177.692 176.094 -0.331 0.000 1.055 244 V CA 1.913 64.016 62.300 -0.330 0.000 1.065 244 V CB -0.267 31.449 31.823 -0.178 0.000 0.681 244 V HN 0.339 nan 8.190 nan 0.000 0.462 245 D N 0.360 120.526 120.400 -0.390 0.000 2.097 245 D HA -0.178 4.462 4.640 0.000 0.000 0.197 245 D C 1.980 178.029 176.300 -0.418 0.000 0.984 245 D CA 1.757 55.544 54.000 -0.354 0.000 0.826 245 D CB -0.388 40.065 40.800 -0.578 0.000 0.973 245 D HN 0.547 nan 8.370 nan 0.000 0.460 246 F N 2.049 121.661 119.950 -0.563 0.000 2.154 246 F HA -0.195 4.330 4.527 -0.004 0.000 0.301 246 F C 2.162 177.713 175.800 -0.414 0.000 1.087 246 F CA 1.151 58.981 58.000 -0.284 0.000 1.274 246 F CB -0.303 38.606 39.000 -0.151 0.000 1.009 246 F HN -0.141 nan 8.300 nan 0.000 0.485 247 L N -0.331 120.548 121.223 -0.573 0.000 2.093 247 L HA -0.152 4.188 4.340 0.000 0.000 0.208 247 L C 2.680 179.290 176.870 -0.432 0.000 1.085 247 L CA 1.374 55.888 54.840 -0.544 0.000 0.755 247 L CB -0.634 41.156 42.059 -0.449 0.000 0.904 247 L HN 0.058 nan 8.230 nan 0.000 0.435 248 R N 0.111 120.391 120.500 -0.365 0.000 2.115 248 R HA -0.121 4.219 4.340 0.000 0.000 0.230 248 R C 2.308 178.357 176.300 -0.418 0.000 1.111 248 R CA 1.191 57.153 56.100 -0.229 0.000 0.976 248 R CB -0.115 30.180 30.300 -0.007 0.000 0.870 248 R HN 0.340 nan 8.270 nan 0.000 0.445 249 A N 0.631 122.905 122.820 -0.909 0.000 1.897 249 A HA -0.073 4.247 4.320 0.000 0.000 0.215 249 A C 2.058 179.239 177.584 -0.671 0.000 1.181 249 A CA 0.895 52.117 52.037 -1.357 0.000 0.620 249 A CB -0.383 17.719 19.000 -1.496 0.000 0.821 249 A HN 0.296 nan 8.150 nan 0.000 0.443 250 L N -1.109 119.756 121.223 -0.597 0.000 2.201 250 L HA -0.100 4.240 4.340 0.000 0.000 0.212 250 L C 2.723 179.487 176.870 -0.178 0.000 1.105 250 L CA 1.419 56.034 54.840 -0.374 0.000 0.775 250 L CB -0.402 41.371 42.059 -0.476 0.000 0.913 250 L HN 0.469 nan 8.230 nan 0.000 0.440 251 R N 0.190 120.568 120.500 -0.203 0.000 2.073 251 R HA -0.133 4.207 4.340 0.000 0.000 0.229 251 R C 1.759 178.037 176.300 -0.037 0.000 1.120 251 R CA 1.470 57.508 56.100 -0.102 0.000 0.967 251 R CB 0.039 30.279 30.300 -0.100 0.000 0.862 251 R HN 0.251 nan 8.270 nan 0.000 0.436 252 D N -0.220 120.168 120.400 -0.020 0.000 2.084 252 D HA -0.197 4.443 4.640 0.000 0.000 0.196 252 D C 1.578 177.920 176.300 0.070 0.000 0.985 252 D CA 1.236 55.282 54.000 0.076 0.000 0.826 252 D CB -0.675 40.269 40.800 0.241 0.000 0.978 252 D HN 0.217 nan 8.370 nan 0.000 0.456 253 Y N 1.637 121.898 120.300 -0.064 0.000 2.069 253 Y HA -0.332 4.217 4.550 -0.002 0.000 0.278 253 Y C 2.636 178.511 175.900 -0.041 0.000 1.175 253 Y CA 2.382 60.451 58.100 -0.051 0.000 1.134 253 Y CB -0.565 37.837 38.460 -0.097 0.000 0.965 253 Y HN -0.054 nan 8.280 nan 0.000 0.498 254 S N -0.117 115.595 115.700 0.021 0.000 2.359 254 S HA -0.241 4.229 4.470 0.000 0.000 0.224 254 S C 2.188 176.726 174.600 -0.103 0.000 1.035 254 S CA 1.550 59.718 58.200 -0.053 0.000 1.018 254 S CB -0.922 62.282 63.200 0.007 0.000 0.876 254 S HN 0.628 nan 8.310 nan 0.000 0.448 255 A N 1.537 124.320 122.820 -0.063 0.000 2.121 255 A HA 0.131 4.451 4.320 0.000 0.000 0.218 255 A C 1.472 179.016 177.584 -0.066 0.000 1.154 255 A CA 0.330 52.337 52.037 -0.050 0.000 0.679 255 A CB -0.332 18.657 19.000 -0.018 0.000 0.795 255 A HN 0.602 nan 8.150 nan 0.000 0.458 256 R N 0.000 120.438 120.500 -0.104 0.000 2.786 256 R HA 0.000 4.340 4.340 0.000 0.000 0.208 256 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 256 R CB 0.000 30.229 30.300 -0.119 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535