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 1q4u_1_B DATA FIRST_RESID 12 DATA SEQUENCE GGNLPDVASH YPVAYEQTLD GTVGFVIDEM TPERATASVE VTDTLRQRWG DATA SEQUENCE LVHGGAYCAL AEMLATEATV AVVHEKGMMA VGQSNHTSFF RPVKEGHVRA DATA SEQUENCE EAVRIHAGST TWFWDVSLRD DAGRLCAVSS MSIAVRPRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.343 174.900 -0.928 0.000 0.946 12 G CA 0.000 44.763 45.100 -0.561 0.000 0.502 13 G N 0.283 108.396 108.800 -1.146 0.000 3.277 13 G HA2 0.361 4.321 3.960 -0.000 0.000 0.243 13 G HA3 0.361 4.321 3.960 -0.000 0.000 0.243 13 G C 0.558 175.282 174.900 -0.294 0.000 1.107 13 G CA 0.974 45.625 45.100 -0.749 0.000 0.771 13 G HN 1.168 nan 8.290 nan 0.000 0.544 14 N N -1.488 117.036 118.700 -0.294 0.000 2.776 14 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 14 N C -0.093 175.336 175.510 -0.136 0.000 1.112 14 N CA 0.126 53.074 53.050 -0.170 0.000 0.733 14 N CB -1.630 36.787 38.487 -0.118 0.000 1.097 14 N HN 0.171 nan 8.380 nan 0.000 0.558 15 L N 0.671 121.796 121.223 -0.164 0.000 2.467 15 L HA 0.366 4.706 4.340 -0.000 0.000 0.270 15 L C -1.229 175.562 176.870 -0.130 0.000 1.205 15 L CA -1.021 53.735 54.840 -0.140 0.000 0.828 15 L CB -0.317 41.647 42.059 -0.158 0.000 1.101 15 L HN 0.113 nan 8.230 nan 0.000 0.479 16 P HA -0.017 nan 4.420 nan 0.000 0.261 16 P C -0.921 176.354 177.300 -0.041 0.000 1.183 16 P CA -0.110 62.953 63.100 -0.062 0.000 0.761 16 P CB 0.229 31.899 31.700 -0.051 0.000 0.785 17 D N 2.933 123.333 120.400 -0.000 0.000 2.402 17 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 17 D C 0.935 177.289 176.300 0.090 0.000 1.226 17 D CA -0.142 53.904 54.000 0.077 0.000 0.918 17 D CB 0.109 40.941 40.800 0.054 0.000 1.043 17 D HN 0.102 nan 8.370 nan 0.000 0.506 18 V N 1.160 121.141 119.914 0.112 0.000 3.556 18 V HA 0.683 4.802 4.120 -0.000 0.000 0.287 18 V C 0.491 176.587 176.094 0.005 0.000 1.422 18 V CA 0.218 62.534 62.300 0.026 0.000 1.038 18 V CB -0.195 31.542 31.823 -0.144 0.000 0.850 18 V HN 0.417 nan 8.190 nan 0.000 0.437 19 A N 0.535 123.316 122.820 -0.064 0.000 2.556 19 A HA 0.723 5.043 4.320 -0.000 0.000 0.294 19 A C 0.892 178.241 177.584 -0.391 0.000 1.091 19 A CA 0.275 52.177 52.037 -0.225 0.000 0.704 19 A CB 1.518 20.314 19.000 -0.339 0.000 1.300 19 A HN 0.512 nan 8.150 nan 0.000 0.406 20 S N -0.104 115.436 115.700 -0.267 0.000 2.406 20 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 20 S C 0.550 174.747 174.600 -0.672 0.000 1.020 20 S CA 1.427 59.420 58.200 -0.345 0.000 0.965 20 S CB -0.467 62.636 63.200 -0.162 0.000 0.798 20 S HN 0.782 nan 8.310 nan 0.000 0.488 21 H N -0.928 117.885 119.070 -0.428 0.000 2.768 21 H HA 0.659 5.214 4.556 -0.000 0.000 0.371 21 H C -1.605 173.379 175.328 -0.574 0.000 1.151 21 H CA -0.745 55.092 56.048 -0.352 0.000 1.165 21 H CB 1.160 30.831 29.762 -0.152 0.000 1.722 21 H HN 0.201 nan 8.280 nan 0.000 0.543 22 Y N 0.953 121.319 120.300 0.110 0.000 2.425 22 Y HA 0.264 4.814 4.550 -0.000 0.000 0.344 22 Y C -1.423 174.515 175.900 0.063 0.000 0.969 22 Y CA -1.978 56.158 58.100 0.059 0.000 1.052 22 Y CB 1.137 39.610 38.460 0.022 0.000 1.215 22 Y HN 0.613 nan 8.280 nan 0.000 0.451 23 P HA -0.080 nan 4.420 nan 0.000 0.216 23 P C -0.519 176.841 177.300 0.099 0.000 1.150 23 P CA 1.089 64.255 63.100 0.111 0.000 0.837 23 P CB 0.286 32.033 31.700 0.077 0.000 0.786 24 V N -0.727 119.251 119.914 0.108 0.000 2.656 24 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 24 V C 0.023 176.157 176.094 0.066 0.000 1.051 24 V CA -1.561 60.775 62.300 0.060 0.000 0.893 24 V CB 1.559 33.392 31.823 0.018 0.000 0.999 24 V HN 0.030 nan 8.190 nan 0.000 0.426 25 A N 2.670 125.523 122.820 0.055 0.000 2.425 25 A HA 0.372 4.692 4.320 -0.000 0.000 0.249 25 A C 0.751 178.363 177.584 0.046 0.000 1.084 25 A CA 0.025 52.102 52.037 0.067 0.000 0.781 25 A CB -0.093 18.943 19.000 0.060 0.000 1.019 25 A HN 1.045 nan 8.150 nan 0.000 0.490 26 Y N 1.138 121.400 120.300 -0.063 0.000 2.062 26 Y HA -0.293 4.257 4.550 -0.000 0.000 0.276 26 Y C 2.037 177.897 175.900 -0.067 0.000 1.189 26 Y CA 2.786 60.838 58.100 -0.080 0.000 1.130 26 Y CB 0.051 38.459 38.460 -0.087 0.000 0.959 26 Y HN 0.773 nan 8.280 nan 0.000 0.499 27 E N -0.323 119.856 120.200 -0.034 0.000 2.265 27 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 27 E C 1.882 178.360 176.600 -0.204 0.000 0.996 27 E CA 1.346 57.652 56.400 -0.156 0.000 0.832 27 E CB -0.208 29.502 29.700 0.017 0.000 0.756 27 E HN 0.602 nan 8.360 nan 0.000 0.491 28 Q N 0.115 119.827 119.800 -0.147 0.000 2.408 28 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 28 Q C 0.692 176.598 176.000 -0.158 0.000 0.919 28 Q CA 0.353 56.081 55.803 -0.125 0.000 0.932 28 Q CB 0.382 29.081 28.738 -0.065 0.000 1.058 28 Q HN 0.300 nan 8.270 nan 0.000 0.517 29 T N -2.320 112.108 114.554 -0.210 0.000 2.788 29 T HA 0.106 4.456 4.350 -0.000 0.000 0.287 29 T C 1.189 175.735 174.700 -0.256 0.000 1.007 29 T CA -0.550 61.431 62.100 -0.198 0.000 1.005 29 T CB 0.651 69.405 68.868 -0.190 0.000 1.012 29 T HN 0.077 nan 8.240 nan 0.000 0.530 30 L N 0.625 121.723 121.223 -0.208 0.000 2.046 30 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 30 L C 2.127 178.768 176.870 -0.382 0.000 1.077 30 L CA 1.936 56.628 54.840 -0.247 0.000 0.747 30 L CB -1.120 40.835 42.059 -0.173 0.000 0.896 30 L HN 0.746 nan 8.230 nan 0.000 0.432 31 D N -0.355 119.844 120.400 -0.336 0.000 2.123 31 D HA -0.185 4.454 4.640 -0.000 0.000 0.196 31 D C 1.963 177.915 176.300 -0.581 0.000 0.992 31 D CA 1.659 55.417 54.000 -0.403 0.000 0.833 31 D CB -0.246 40.524 40.800 -0.050 0.000 0.954 31 D HN 0.592 nan 8.370 nan 0.000 0.455 32 G N 0.335 108.624 108.800 -0.852 0.000 2.464 32 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 32 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 32 G C 1.689 176.245 174.900 -0.575 0.000 1.138 32 G CA 0.832 45.181 45.100 -1.253 0.000 0.793 32 G HN 0.181 nan 8.290 nan 0.000 0.539 33 T N 0.995 115.277 114.554 -0.453 0.000 2.821 33 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 33 T C 2.584 177.107 174.700 -0.295 0.000 1.046 33 T CA 1.660 63.576 62.100 -0.308 0.000 1.139 33 T CB -0.196 68.518 68.868 -0.256 0.000 0.871 33 T HN 0.319 nan 8.240 nan 0.000 0.454 34 V N -1.301 118.365 119.914 -0.412 0.000 3.235 34 V HA 0.552 4.672 4.120 -0.000 0.000 0.259 34 V C 1.544 177.458 176.094 -0.301 0.000 1.133 34 V CA 0.521 62.581 62.300 -0.399 0.000 1.128 34 V CB -0.800 30.677 31.823 -0.577 0.000 0.757 34 V HN 0.554 nan 8.190 nan 0.000 0.469 35 G N -0.020 108.610 108.800 -0.283 0.000 2.164 35 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.212 35 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.212 35 G C -0.450 174.543 174.900 0.154 0.000 1.031 35 G CA -0.126 44.950 45.100 -0.040 0.000 0.730 35 G HN 0.372 nan 8.290 nan 0.000 0.501 36 F N -0.060 119.923 119.950 0.055 0.000 2.484 36 F HA 0.553 5.080 4.527 -0.000 0.000 0.360 36 F C 0.833 176.707 175.800 0.125 0.000 1.101 36 F CA -1.225 56.814 58.000 0.065 0.000 1.251 36 F CB 1.488 40.508 39.000 0.032 0.000 1.132 36 F HN -0.001 nan 8.300 nan 0.000 0.570 37 V N 5.405 125.459 119.914 0.234 0.000 2.623 37 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 37 V C 0.037 176.148 176.094 0.027 0.000 1.054 37 V CA -0.927 61.433 62.300 0.099 0.000 0.882 37 V CB 2.147 34.005 31.823 0.058 0.000 1.002 37 V HN 0.497 nan 8.190 nan 0.000 0.424 38 I N 3.919 124.480 120.570 -0.014 0.000 2.529 38 I HA 0.206 4.375 4.170 -0.000 0.000 0.284 38 I C 0.606 176.702 176.117 -0.035 0.000 1.082 38 I CA 0.204 61.481 61.300 -0.039 0.000 1.406 38 I CB 1.023 38.989 38.000 -0.058 0.000 1.405 38 I HN 0.719 nan 8.210 nan 0.000 0.548 39 D N 4.375 124.758 120.400 -0.029 0.000 2.799 39 D HA 0.137 4.777 4.640 -0.000 0.000 0.267 39 D C 0.134 176.424 176.300 -0.016 0.000 1.468 39 D CA 0.430 54.418 54.000 -0.020 0.000 1.077 39 D CB 0.152 40.943 40.800 -0.014 0.000 1.065 39 D HN 0.500 nan 8.370 nan 0.000 0.359 40 E N -0.077 120.118 120.200 -0.008 0.000 2.222 40 E HA 0.592 4.942 4.350 -0.000 0.000 0.267 40 E C -0.629 175.975 176.600 0.007 0.000 0.963 40 E CA -0.439 55.964 56.400 0.004 0.000 0.837 40 E CB 2.643 32.355 29.700 0.018 0.000 1.183 40 E HN 0.005 nan 8.360 nan 0.000 0.403 41 M N 1.990 121.603 119.600 0.022 0.000 2.234 41 M HA 0.227 4.707 4.480 -0.000 0.000 0.267 41 M C -1.520 174.824 176.300 0.073 0.000 1.022 41 M CA -0.128 55.194 55.300 0.037 0.000 0.993 41 M CB 1.806 34.412 32.600 0.010 0.000 1.836 41 M HN 0.711 nan 8.290 nan 0.000 0.479 42 T N 0.991 115.620 114.554 0.124 0.000 2.838 42 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 42 T C -2.695 172.148 174.700 0.238 0.000 1.113 42 T CA -1.353 60.833 62.100 0.143 0.000 1.008 42 T CB 1.540 70.475 68.868 0.112 0.000 1.259 42 T HN 0.359 nan 8.240 nan 0.000 0.520 43 P HA 0.071 nan 4.420 nan 0.000 0.220 43 P C 0.838 178.325 177.300 0.312 0.000 1.148 43 P CA 0.972 64.259 63.100 0.313 0.000 0.803 43 P CB 0.144 31.970 31.700 0.210 0.000 0.782 44 E N -1.638 118.668 120.200 0.177 0.000 2.489 44 E HA 0.153 4.503 4.350 -0.000 0.000 0.204 44 E C 0.739 177.447 176.600 0.180 0.000 1.006 44 E CA -0.082 56.335 56.400 0.028 0.000 0.936 44 E CB 0.736 30.412 29.700 -0.040 0.000 1.002 44 E HN 0.081 nan 8.360 nan 0.000 0.488 45 R N 0.309 121.030 120.500 0.367 0.000 2.604 45 R HA 0.576 4.916 4.340 -0.000 0.000 0.261 45 R C -2.119 174.341 176.300 0.267 0.000 1.080 45 R CA -0.321 55.999 56.100 0.367 0.000 0.917 45 R CB 1.660 32.069 30.300 0.181 0.000 1.252 45 R HN 0.028 nan 8.270 nan 0.000 0.456 46 A N 1.357 124.292 122.820 0.192 0.000 2.587 46 A HA 0.767 5.087 4.320 -0.000 0.000 0.293 46 A C -1.158 176.431 177.584 0.008 0.000 1.087 46 A CA -0.511 51.553 52.037 0.046 0.000 0.692 46 A CB 2.035 20.993 19.000 -0.069 0.000 1.291 46 A HN 0.755 nan 8.150 nan 0.000 0.407 47 T N -1.661 112.883 114.554 -0.017 0.000 2.896 47 T HA 0.952 5.302 4.350 -0.000 0.000 0.297 47 T C -0.407 174.264 174.700 -0.049 0.000 1.108 47 T CA -0.078 62.007 62.100 -0.025 0.000 1.004 47 T CB 1.684 70.549 68.868 -0.004 0.000 1.159 47 T HN 2.410 nan 8.240 nan 0.000 0.499 48 A N 1.074 123.858 122.820 -0.060 0.000 2.599 48 A HA 0.983 5.303 4.320 -0.000 0.000 0.290 48 A C -0.482 177.070 177.584 -0.053 0.000 1.101 48 A CA -0.454 51.543 52.037 -0.067 0.000 0.674 48 A CB 1.266 20.195 19.000 -0.118 0.000 1.277 48 A HN 2.052 nan 8.150 nan 0.000 0.419 49 S N -1.230 114.459 115.700 -0.017 0.000 2.615 49 S HA 0.840 5.310 4.470 -0.000 0.000 0.269 49 S C -1.422 173.239 174.600 0.102 0.000 1.161 49 S CA -0.205 58.011 58.200 0.026 0.000 0.817 49 S CB 1.133 64.362 63.200 0.048 0.000 1.131 49 S HN 2.310 nan 8.310 nan 0.000 0.467 50 V N 0.252 120.252 119.914 0.143 0.000 2.969 50 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 50 V C -1.652 174.525 176.094 0.137 0.000 1.192 50 V CA -0.624 61.792 62.300 0.194 0.000 0.962 50 V CB 2.038 34.060 31.823 0.331 0.000 1.045 50 V HN 1.059 nan 8.190 nan 0.000 0.428 51 E N 3.795 124.041 120.200 0.076 0.000 2.283 51 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 51 E C -0.721 175.811 176.600 -0.113 0.000 1.027 51 E CA -0.576 55.761 56.400 -0.105 0.000 0.843 51 E CB 1.982 31.626 29.700 -0.093 0.000 1.062 51 E HN 0.555 nan 8.360 nan 0.000 0.401 52 V N 3.488 123.287 119.914 -0.191 0.000 2.521 52 V HA 0.119 4.239 4.120 -0.000 0.000 0.286 52 V C 0.623 176.659 176.094 -0.096 0.000 1.034 52 V CA 0.232 62.465 62.300 -0.111 0.000 1.045 52 V CB 0.412 32.178 31.823 -0.095 0.000 0.974 52 V HN 0.871 nan 8.190 nan 0.000 0.480 53 T N -0.124 114.390 114.554 -0.067 0.000 2.838 53 T HA 0.362 4.711 4.350 -0.000 0.000 0.292 53 T C 0.390 175.063 174.700 -0.045 0.000 1.113 53 T CA -0.731 61.335 62.100 -0.056 0.000 1.008 53 T CB 1.795 70.628 68.868 -0.058 0.000 1.259 53 T HN 0.374 nan 8.240 nan 0.000 0.520 54 D N 0.734 121.110 120.400 -0.040 0.000 2.264 54 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 54 D C 1.919 178.196 176.300 -0.038 0.000 0.966 54 D CA 1.192 55.172 54.000 -0.032 0.000 0.864 54 D CB -0.438 40.341 40.800 -0.034 0.000 0.933 54 D HN 0.696 nan 8.370 nan 0.000 0.499 55 T N 0.459 114.979 114.554 -0.056 0.000 2.962 55 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 55 T C 1.658 176.309 174.700 -0.082 0.000 1.088 55 T CA 0.369 62.423 62.100 -0.076 0.000 1.127 55 T CB 0.108 68.915 68.868 -0.102 0.000 0.883 55 T HN 0.054 nan 8.240 nan 0.000 0.493 56 L N -0.007 121.180 121.223 -0.061 0.000 2.585 56 L HA 0.333 4.673 4.340 -0.000 0.000 0.226 56 L C 0.876 177.757 176.870 0.020 0.000 1.113 56 L CA 0.419 55.231 54.840 -0.046 0.000 0.876 56 L CB -0.016 42.016 42.059 -0.045 0.000 1.072 56 L HN -0.009 nan 8.230 nan 0.000 0.468 57 R N -0.866 119.654 120.500 0.033 0.000 2.691 57 R HA 0.490 4.829 4.340 -0.000 0.000 0.259 57 R C -0.388 175.991 176.300 0.133 0.000 1.048 57 R CA -0.763 55.383 56.100 0.078 0.000 1.086 57 R CB 0.836 31.159 30.300 0.038 0.000 1.166 57 R HN 0.042 nan 8.270 nan 0.000 0.526 58 Q N -0.040 119.834 119.800 0.124 0.000 2.194 58 Q HA 0.246 4.586 4.340 -0.000 0.000 0.245 58 Q C 0.604 176.615 176.000 0.020 0.000 0.993 58 Q CA -0.800 55.064 55.803 0.101 0.000 0.930 58 Q CB 0.462 29.199 28.738 -0.002 0.000 1.238 58 Q HN 0.582 nan 8.270 nan 0.000 0.486 59 R N -0.859 119.580 120.500 -0.101 0.000 2.241 59 R HA -0.086 4.254 4.340 -0.000 0.000 0.224 59 R C 0.285 176.354 176.300 -0.385 0.000 1.101 59 R CA 1.415 57.329 56.100 -0.311 0.000 0.995 59 R CB -0.341 29.663 30.300 -0.494 0.000 0.870 59 R HN 0.695 nan 8.270 nan 0.000 0.463 60 W N 0.419 121.702 121.300 -0.027 0.000 3.256 60 W HA 0.366 5.025 4.660 -0.000 0.000 0.269 60 W C 1.162 177.672 176.519 -0.016 0.000 1.310 60 W CA 0.458 57.788 57.345 -0.025 0.000 1.673 60 W CB 0.402 29.840 29.460 -0.036 0.000 1.115 60 W HN 0.401 nan 8.180 nan 0.000 0.686 61 G N -0.091 108.784 108.800 0.124 0.000 2.175 61 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 61 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 61 G C 0.036 174.989 174.900 0.089 0.000 0.982 61 G CA -0.248 44.902 45.100 0.084 0.000 0.641 61 G HN 0.142 nan 8.290 nan 0.000 0.527 62 L N 0.783 122.074 121.223 0.112 0.000 2.352 62 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 62 L C 1.222 178.150 176.870 0.097 0.000 1.034 62 L CA -1.320 53.580 54.840 0.099 0.000 0.806 62 L CB 1.593 43.708 42.059 0.093 0.000 1.244 62 L HN -0.092 nan 8.230 nan 0.000 0.447 63 V N 1.500 121.476 119.914 0.102 0.000 2.617 63 V HA -0.097 4.023 4.120 -0.000 0.000 0.304 63 V C 0.675 176.863 176.094 0.157 0.000 1.040 63 V CA 0.029 62.372 62.300 0.072 0.000 1.149 63 V CB -0.082 31.722 31.823 -0.031 0.000 0.914 63 V HN 0.554 nan 8.190 nan 0.000 0.487 64 H N 3.900 122.994 119.070 0.041 0.000 2.928 64 H HA 0.017 4.573 4.556 -0.000 0.000 0.338 64 H C 1.379 176.807 175.328 0.166 0.000 1.047 64 H CA 0.839 56.931 56.048 0.073 0.000 1.435 64 H CB 1.376 31.163 29.762 0.042 0.000 1.428 64 H HN 0.772 nan 8.280 nan 0.000 0.590 65 G N 3.476 112.384 108.800 0.179 0.000 2.469 65 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.220 65 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.220 65 G C 1.710 176.967 174.900 0.596 0.000 1.136 65 G CA 0.615 45.847 45.100 0.219 0.000 0.759 65 G HN 0.723 nan 8.290 nan 0.000 0.562 66 G N 0.924 110.102 108.800 0.630 0.000 2.462 66 G HA2 0.039 3.999 3.960 -0.000 0.000 0.220 66 G HA3 0.039 3.999 3.960 -0.000 0.000 0.220 66 G C 1.947 177.000 174.900 0.256 0.000 1.121 66 G CA 1.444 46.767 45.100 0.371 0.000 0.758 66 G HN 0.666 nan 8.290 nan 0.000 0.559 67 A N 0.227 123.192 122.820 0.241 0.000 1.898 67 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 67 A C 2.155 179.841 177.584 0.171 0.000 1.181 67 A CA 1.389 53.521 52.037 0.159 0.000 0.620 67 A CB -0.552 18.461 19.000 0.022 0.000 0.819 67 A HN 0.411 nan 8.150 nan 0.000 0.442 68 Y N -0.313 120.120 120.300 0.223 0.000 2.181 68 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 68 Y C 2.895 178.829 175.900 0.056 0.000 1.146 68 Y CA 1.156 59.334 58.100 0.129 0.000 1.164 68 Y CB -1.141 37.432 38.460 0.189 0.000 0.982 68 Y HN 0.369 nan 8.280 nan 0.000 0.515 69 C N -0.135 119.353 119.300 0.315 0.000 2.398 69 C HA -0.252 4.207 4.460 -0.000 0.000 0.276 69 C C 3.051 178.100 174.990 0.099 0.000 1.222 69 C CA 1.179 60.298 59.018 0.168 0.000 1.746 69 C CB -1.555 26.309 27.740 0.207 0.000 2.039 69 C HN 0.646 nan 8.230 nan 0.000 0.470 70 A N -0.196 122.714 122.820 0.150 0.000 1.930 70 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 70 A C 2.039 179.656 177.584 0.056 0.000 1.175 70 A CA 1.542 53.688 52.037 0.181 0.000 0.627 70 A CB -0.591 18.591 19.000 0.304 0.000 0.815 70 A HN 0.492 nan 8.150 nan 0.000 0.443 71 L N -0.214 120.864 121.223 -0.242 0.000 2.027 71 L HA -0.026 4.313 4.340 -0.000 0.000 0.206 71 L C 2.674 179.314 176.870 -0.383 0.000 1.074 71 L CA 2.168 56.520 54.840 -0.813 0.000 0.745 71 L CB -0.939 40.623 42.059 -0.828 0.000 0.898 71 L HN 0.336 nan 8.230 nan 0.000 0.433 72 A N -0.756 121.945 122.820 -0.198 0.000 1.877 72 A HA -0.258 4.061 4.320 -0.000 0.000 0.216 72 A C 2.279 179.775 177.584 -0.147 0.000 1.186 72 A CA 1.716 53.664 52.037 -0.148 0.000 0.620 72 A CB -0.734 18.213 19.000 -0.088 0.000 0.822 72 A HN 0.573 nan 8.150 nan 0.000 0.443 73 E N -0.688 119.454 120.200 -0.096 0.000 2.051 73 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 73 E C 2.026 178.562 176.600 -0.107 0.000 0.991 73 E CA 1.713 58.065 56.400 -0.080 0.000 0.799 73 E CB -0.265 29.423 29.700 -0.019 0.000 0.748 73 E HN 0.494 nan 8.360 nan 0.000 0.449 74 M N 0.358 119.905 119.600 -0.089 0.000 2.086 74 M HA -0.133 4.346 4.480 -0.000 0.000 0.261 74 M C 2.195 178.397 176.300 -0.163 0.000 1.067 74 M CA 1.334 56.586 55.300 -0.080 0.000 1.116 74 M CB -0.552 32.057 32.600 0.016 0.000 1.348 74 M HN 0.389 nan 8.290 nan 0.000 0.407 75 L N 1.250 122.340 121.223 -0.221 0.000 1.970 75 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 75 L C 2.554 179.170 176.870 -0.423 0.000 1.071 75 L CA 2.643 57.318 54.840 -0.275 0.000 0.751 75 L CB -1.231 40.673 42.059 -0.259 0.000 0.889 75 L HN 0.355 nan 8.230 nan 0.000 0.432 76 A N -1.873 120.665 122.820 -0.471 0.000 1.933 76 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 76 A C 2.233 179.425 177.584 -0.652 0.000 1.175 76 A CA 2.231 53.781 52.037 -0.811 0.000 0.628 76 A CB -1.156 17.535 19.000 -0.516 0.000 0.814 76 A HN 0.553 nan 8.150 nan 0.000 0.444 77 T N -0.166 114.186 114.554 -0.336 0.000 2.770 77 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 77 T C 1.815 176.386 174.700 -0.216 0.000 1.039 77 T CA 1.318 63.290 62.100 -0.214 0.000 1.142 77 T CB -0.225 68.567 68.868 -0.126 0.000 0.868 77 T HN 0.445 nan 8.240 nan 0.000 0.435 78 E N 1.406 121.479 120.200 -0.210 0.000 2.110 78 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 78 E C 2.489 178.980 176.600 -0.182 0.000 0.988 78 E CA 1.047 57.345 56.400 -0.169 0.000 0.804 78 E CB -0.410 29.206 29.700 -0.140 0.000 0.745 78 E HN 0.503 nan 8.360 nan 0.000 0.458 79 A N 0.673 123.317 122.820 -0.293 0.000 2.015 79 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 79 A C 2.344 179.912 177.584 -0.027 0.000 1.163 79 A CA 1.730 53.625 52.037 -0.236 0.000 0.646 79 A CB -0.510 18.128 19.000 -0.604 0.000 0.806 79 A HN 0.201 nan 8.150 nan 0.000 0.448 80 T N -0.652 113.831 114.554 -0.118 0.000 2.809 80 T HA -0.060 4.289 4.350 -0.000 0.000 0.260 80 T C 1.881 176.419 174.700 -0.270 0.000 1.039 80 T CA 1.264 63.232 62.100 -0.220 0.000 1.141 80 T CB -0.397 68.318 68.868 -0.254 0.000 0.869 80 T HN 0.131 nan 8.240 nan 0.000 0.437 81 V N 2.193 122.009 119.914 -0.165 0.000 2.324 81 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 81 V C 2.948 179.025 176.094 -0.028 0.000 1.060 81 V CA 1.813 64.061 62.300 -0.086 0.000 1.042 81 V CB -1.304 30.469 31.823 -0.082 0.000 0.650 81 V HN 0.550 nan 8.190 nan 0.000 0.450 82 A N -0.635 122.169 122.820 -0.027 0.000 1.948 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 82 A C 2.338 179.963 177.584 0.067 0.000 1.177 82 A CA 2.492 54.544 52.037 0.025 0.000 0.636 82 A CB -0.534 18.488 19.000 0.037 0.000 0.815 82 A HN 0.398 nan 8.150 nan 0.000 0.449 83 V N -0.642 119.310 119.914 0.063 0.000 2.492 83 V HA -0.104 4.016 4.120 -0.000 0.000 0.241 83 V C 2.551 178.682 176.094 0.061 0.000 1.041 83 V CA 1.496 63.863 62.300 0.112 0.000 1.057 83 V CB 0.007 31.984 31.823 0.258 0.000 0.711 83 V HN 0.579 nan 8.190 nan 0.000 0.468 84 V N -1.643 118.245 119.914 -0.043 0.000 3.129 84 V HA -0.113 4.007 4.120 -0.000 0.000 0.259 84 V C 2.264 178.365 176.094 0.012 0.000 1.116 84 V CA 1.891 64.162 62.300 -0.048 0.000 1.127 84 V CB -0.994 30.720 31.823 -0.182 0.000 0.742 84 V HN 0.627 nan 8.190 nan 0.000 0.474 85 H N 2.630 121.673 119.070 -0.046 0.000 2.319 85 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 85 H C 2.254 177.579 175.328 -0.006 0.000 1.092 85 H CA 2.537 58.572 56.048 -0.021 0.000 1.302 85 H CB -0.208 29.553 29.762 -0.002 0.000 1.373 85 H HN 0.785 nan 8.280 nan 0.000 0.497 86 E N 0.415 120.657 120.200 0.069 0.000 2.472 86 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 86 E C 0.919 177.501 176.600 -0.030 0.000 1.046 86 E CA 0.917 57.323 56.400 0.009 0.000 0.871 86 E CB -0.043 29.695 29.700 0.063 0.000 0.806 86 E HN 0.455 nan 8.360 nan 0.000 0.533 87 K N 0.033 120.413 120.400 -0.033 0.000 2.437 87 K HA 0.208 4.528 4.320 -0.000 0.000 0.205 87 K C 0.757 177.325 176.600 -0.053 0.000 1.026 87 K CA 0.304 56.577 56.287 -0.023 0.000 1.153 87 K CB 0.906 33.413 32.500 0.012 0.000 0.863 87 K HN 0.282 nan 8.250 nan 0.000 0.502 88 G N 1.291 110.023 108.800 -0.112 0.000 2.159 88 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 88 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 88 G C 0.132 174.974 174.900 -0.096 0.000 0.977 88 G CA 0.099 45.131 45.100 -0.114 0.000 0.652 88 G HN 0.098 nan 8.290 nan 0.000 0.531 89 M N 0.241 119.787 119.600 -0.090 0.000 2.598 89 M HA 0.676 5.156 4.480 -0.000 0.000 0.317 89 M C 0.444 176.722 176.300 -0.037 0.000 1.201 89 M CA -0.991 54.276 55.300 -0.056 0.000 0.971 89 M CB 1.546 34.116 32.600 -0.049 0.000 1.657 89 M HN 0.217 nan 8.290 nan 0.000 0.470 90 M N 1.835 121.425 119.600 -0.016 0.000 2.404 90 M HA 0.709 5.189 4.480 -0.000 0.000 0.338 90 M C -1.587 174.699 176.300 -0.023 0.000 1.150 90 M CA -0.388 54.920 55.300 0.013 0.000 1.016 90 M CB 1.723 34.332 32.600 0.014 0.000 1.672 90 M HN 0.797 nan 8.290 nan 0.000 0.448 91 A N 5.067 127.870 122.820 -0.028 0.000 2.335 91 A HA 0.720 5.040 4.320 -0.000 0.000 0.304 91 A C -1.177 176.384 177.584 -0.038 0.000 1.118 91 A CA -0.573 51.422 52.037 -0.071 0.000 0.757 91 A CB 0.996 19.906 19.000 -0.150 0.000 1.188 91 A HN 0.870 nan 8.150 nan 0.000 0.460 92 V N -0.108 119.794 119.914 -0.020 0.000 3.007 92 V HA 0.944 5.064 4.120 -0.000 0.000 0.311 92 V C 0.380 176.476 176.094 0.004 0.000 1.120 92 V CA -0.391 61.905 62.300 -0.007 0.000 0.980 92 V CB 1.290 33.116 31.823 0.006 0.000 1.033 92 V HN 1.413 nan 8.190 nan 0.000 0.429 93 G N 1.911 110.711 108.800 -0.000 0.000 2.378 93 G HA2 0.427 4.386 3.960 -0.000 0.000 0.255 93 G HA3 0.427 4.386 3.960 -0.000 0.000 0.255 93 G C 0.381 175.296 174.900 0.025 0.000 1.270 93 G CA 0.397 45.502 45.100 0.009 0.000 0.876 93 G HN 1.173 nan 8.290 nan 0.000 0.521 94 Q N 0.748 120.573 119.800 0.041 0.000 2.394 94 Q HA 0.203 4.542 4.340 -0.000 0.000 0.218 94 Q C 0.782 176.810 176.000 0.048 0.000 0.907 94 Q CA 0.466 56.299 55.803 0.050 0.000 0.919 94 Q CB 0.521 29.301 28.738 0.069 0.000 1.051 94 Q HN 0.433 nan 8.270 nan 0.000 0.538 95 S N 0.490 116.217 115.700 0.045 0.000 2.546 95 S HA 0.451 4.921 4.470 -0.000 0.000 0.272 95 S C -1.924 172.688 174.600 0.021 0.000 1.140 95 S CA -0.743 57.483 58.200 0.044 0.000 0.920 95 S CB 1.674 64.919 63.200 0.076 0.000 1.083 95 S HN 0.355 nan 8.310 nan 0.000 0.476 96 N N 2.733 121.454 118.700 0.035 0.000 2.504 96 N HA 0.247 4.987 4.740 -0.000 0.000 0.280 96 N C -1.741 173.825 175.510 0.093 0.000 1.052 96 N CA -0.293 52.775 53.050 0.030 0.000 0.887 96 N CB 1.112 39.612 38.487 0.022 0.000 1.323 96 N HN 0.882 nan 8.380 nan 0.000 0.509 97 H N 2.633 121.679 119.070 -0.041 0.000 2.673 97 H HA 0.380 4.935 4.556 -0.000 0.000 0.293 97 H C -0.898 174.360 175.328 -0.117 0.000 1.065 97 H CA -0.372 55.651 56.048 -0.040 0.000 1.236 97 H CB 0.692 30.458 29.762 0.006 0.000 1.389 97 H HN 0.282 nan 8.280 nan 0.000 0.481 98 T N 3.673 118.221 114.554 -0.010 0.000 2.771 98 T HA 0.252 4.602 4.350 -0.000 0.000 0.281 98 T C -0.396 173.906 174.700 -0.663 0.000 0.982 98 T CA -0.590 61.262 62.100 -0.413 0.000 0.978 98 T CB 1.348 69.966 68.868 -0.417 0.000 0.930 98 T HN 0.443 nan 8.240 nan 0.000 0.447 99 S N 2.399 117.568 115.700 -0.885 0.000 2.473 99 S HA 0.649 5.118 4.470 -0.000 0.000 0.307 99 S C -0.952 172.915 174.600 -1.220 0.000 1.094 99 S CA -0.732 56.991 58.200 -0.795 0.000 1.070 99 S CB 0.530 63.429 63.200 -0.502 0.000 1.019 99 S HN 0.530 nan 8.310 nan 0.000 0.480 100 F N 2.368 121.998 119.950 -0.534 0.000 2.411 100 F HA 0.504 5.031 4.527 -0.000 0.000 0.352 100 F C 0.290 175.907 175.800 -0.305 0.000 1.123 100 F CA -0.840 56.829 58.000 -0.551 0.000 1.044 100 F CB 0.642 39.438 39.000 -0.340 0.000 1.135 100 F HN 0.522 nan 8.300 nan 0.000 0.461 101 F N 0.649 120.612 119.950 0.021 0.000 2.559 101 F HA 0.305 4.832 4.527 -0.000 0.000 0.286 101 F C 0.796 176.608 175.800 0.021 0.000 1.108 101 F CA -0.205 57.802 58.000 0.011 0.000 1.436 101 F CB 0.114 39.104 39.000 -0.016 0.000 1.130 101 F HN 0.295 nan 8.300 nan 0.000 0.584 102 R N 0.908 121.523 120.500 0.192 0.000 2.566 102 R HA 0.366 4.706 4.340 -0.000 0.000 0.271 102 R C -3.260 173.105 176.300 0.108 0.000 1.071 102 R CA -1.596 54.584 56.100 0.134 0.000 0.915 102 R CB 2.199 32.584 30.300 0.142 0.000 1.228 102 R HN -0.230 nan 8.270 nan 0.000 0.449 103 P HA 0.262 nan 4.420 nan 0.000 0.276 103 P C -1.056 176.348 177.300 0.173 0.000 1.261 103 P CA -0.506 62.672 63.100 0.131 0.000 0.800 103 P CB 1.072 32.822 31.700 0.084 0.000 1.066 104 V N 1.351 121.396 119.914 0.219 0.000 2.577 104 V HA 0.274 4.393 4.120 -0.000 0.000 0.303 104 V C 1.070 177.237 176.094 0.121 0.000 1.042 104 V CA -0.364 62.041 62.300 0.175 0.000 0.872 104 V CB 1.804 33.748 31.823 0.200 0.000 0.998 104 V HN 0.553 nan 8.190 nan 0.000 0.423 105 K N 2.238 122.689 120.400 0.086 0.000 2.313 105 K HA 0.247 4.566 4.320 -0.000 0.000 0.197 105 K C 0.423 177.045 176.600 0.037 0.000 1.061 105 K CA 0.573 56.897 56.287 0.062 0.000 0.980 105 K CB 0.787 33.321 32.500 0.057 0.000 0.888 105 K HN 0.929 nan 8.250 nan 0.000 0.502 106 E N -2.110 118.109 120.200 0.032 0.000 2.439 106 E HA 0.451 4.801 4.350 -0.000 0.000 0.279 106 E C -0.036 176.561 176.600 -0.006 0.000 1.077 106 E CA -0.631 55.768 56.400 -0.002 0.000 0.849 106 E CB 1.394 31.094 29.700 0.001 0.000 1.408 106 E HN 0.052 nan 8.360 nan 0.000 0.457 107 G N 0.496 109.248 108.800 -0.080 0.000 2.936 107 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.237 107 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.237 107 G C -0.905 173.724 174.900 -0.452 0.000 1.403 107 G CA 0.086 45.121 45.100 -0.107 0.000 1.011 107 G HN 0.874 nan 8.290 nan 0.000 0.568 108 H N -1.625 117.465 119.070 0.033 0.000 2.985 108 H HA 0.742 5.297 4.556 -0.000 0.000 0.360 108 H C -0.822 174.525 175.328 0.032 0.000 1.221 108 H CA -0.277 55.789 56.048 0.030 0.000 1.121 108 H CB 2.005 31.785 29.762 0.030 0.000 1.854 108 H HN 0.566 nan 8.280 nan 0.000 0.551 109 V N 1.741 121.739 119.914 0.141 0.000 2.487 109 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 109 V C -0.287 175.853 176.094 0.076 0.000 1.028 109 V CA -0.709 61.641 62.300 0.082 0.000 0.860 109 V CB 1.450 33.258 31.823 -0.025 0.000 0.991 109 V HN 0.584 nan 8.190 nan 0.000 0.427 110 R N 2.777 123.321 120.500 0.074 0.000 2.494 110 R HA 0.828 5.168 4.340 -0.000 0.000 0.305 110 R C -0.512 175.800 176.300 0.021 0.000 0.959 110 R CA -0.371 55.752 56.100 0.038 0.000 0.864 110 R CB 2.150 32.472 30.300 0.038 0.000 1.159 110 R HN 0.824 nan 8.270 nan 0.000 0.446 111 A N 2.303 125.111 122.820 -0.020 0.000 2.350 111 A HA 0.434 4.753 4.320 -0.000 0.000 0.324 111 A C -0.978 176.596 177.584 -0.016 0.000 1.118 111 A CA -0.578 51.443 52.037 -0.026 0.000 0.783 111 A CB 1.394 20.340 19.000 -0.090 0.000 1.236 111 A HN 0.760 nan 8.150 nan 0.000 0.457 112 E N 1.355 121.561 120.200 0.010 0.000 2.218 112 E HA 0.591 4.941 4.350 -0.000 0.000 0.263 112 E C -0.856 175.782 176.600 0.064 0.000 0.879 112 E CA -0.647 55.774 56.400 0.035 0.000 0.762 112 E CB 1.544 31.274 29.700 0.050 0.000 1.166 112 E HN 0.840 nan 8.360 nan 0.000 0.415 113 A N 4.006 126.879 122.820 0.088 0.000 2.271 113 A HA 0.538 4.858 4.320 -0.000 0.000 0.317 113 A C -0.913 176.921 177.584 0.416 0.000 1.245 113 A CA -0.590 51.565 52.037 0.197 0.000 0.857 113 A CB 1.185 20.197 19.000 0.021 0.000 1.175 113 A HN 0.392 nan 8.150 nan 0.000 0.512 114 V N 3.718 123.879 119.914 0.412 0.000 2.357 114 V HA 0.349 4.469 4.120 -0.000 0.000 0.284 114 V C 0.597 176.779 176.094 0.147 0.000 1.018 114 V CA -0.657 61.817 62.300 0.290 0.000 0.841 114 V CB 1.340 33.250 31.823 0.146 0.000 0.991 114 V HN 0.975 nan 8.190 nan 0.000 0.437 115 R N 4.070 124.366 120.500 -0.339 0.000 2.449 115 R HA 0.246 4.586 4.340 -0.000 0.000 0.296 115 R C 0.927 176.963 176.300 -0.439 0.000 1.047 115 R CA 0.129 55.626 56.100 -1.006 0.000 1.018 115 R CB 0.441 29.848 30.300 -1.489 0.000 0.962 115 R HN 0.885 nan 8.270 nan 0.000 0.428 116 I N -0.349 120.064 120.570 -0.262 0.000 4.187 116 I HA 0.299 4.469 4.170 -0.000 0.000 0.326 116 I C -0.212 175.849 176.117 -0.094 0.000 1.302 116 I CA -0.253 60.980 61.300 -0.113 0.000 1.196 116 I CB 0.451 38.453 38.000 0.003 0.000 1.095 116 I HN 0.504 nan 8.210 nan 0.000 0.411 117 H N 1.369 120.281 119.070 -0.262 0.000 3.026 117 H HA 0.748 5.304 4.556 -0.000 0.000 0.352 117 H C -1.625 173.442 175.328 -0.434 0.000 1.090 117 H CA -0.474 55.416 56.048 -0.262 0.000 1.268 117 H CB 2.130 31.817 29.762 -0.126 0.000 1.816 117 H HN 0.165 nan 8.280 nan 0.000 0.518 118 A N 4.174 126.347 122.820 -1.077 0.000 2.709 118 A HA 0.628 4.948 4.320 -0.000 0.000 0.332 118 A C 0.295 177.282 177.584 -0.996 0.000 1.241 118 A CA 0.012 51.178 52.037 -1.451 0.000 0.782 118 A CB -0.003 18.007 19.000 -1.650 0.000 1.109 118 A HN 0.863 nan 8.150 nan 0.000 0.472 119 G N 0.145 108.477 108.800 -0.781 0.000 2.537 119 G HA2 0.427 4.387 3.960 -0.000 0.000 0.297 119 G HA3 0.427 4.387 3.960 -0.000 0.000 0.297 119 G C 1.172 176.121 174.900 0.081 0.000 1.310 119 G CA 0.348 45.270 45.100 -0.296 0.000 1.027 119 G HN 1.077 nan 8.290 nan 0.000 0.505 120 S N -1.902 113.860 115.700 0.104 0.000 2.406 120 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 120 S C 1.830 176.530 174.600 0.168 0.000 1.020 120 S CA 1.942 60.225 58.200 0.139 0.000 0.965 120 S CB -0.337 62.917 63.200 0.091 0.000 0.798 120 S HN 0.913 nan 8.310 nan 0.000 0.488 121 T N -2.795 111.867 114.554 0.179 0.000 3.003 121 T HA 0.340 4.689 4.350 -0.000 0.000 0.261 121 T C 0.228 175.054 174.700 0.209 0.000 1.003 121 T CA -0.077 62.120 62.100 0.162 0.000 0.917 121 T CB 0.407 69.351 68.868 0.126 0.000 1.084 121 T HN 0.260 nan 8.240 nan 0.000 0.522 122 T N 1.651 116.391 114.554 0.310 0.000 2.971 122 T HA 0.530 4.880 4.350 -0.000 0.000 0.304 122 T C -2.019 173.028 174.700 0.578 0.000 1.038 122 T CA -0.607 61.728 62.100 0.392 0.000 1.007 122 T CB 1.439 70.525 68.868 0.362 0.000 1.055 122 T HN 0.224 nan 8.240 nan 0.000 0.451 123 W N 2.378 123.797 121.300 0.198 0.000 2.666 123 W HA 0.748 5.408 4.660 -0.000 0.000 0.334 123 W C -0.921 175.774 176.519 0.294 0.000 1.051 123 W CA -1.470 55.978 57.345 0.172 0.000 1.224 123 W CB 1.010 30.592 29.460 0.203 0.000 1.405 123 W HN 0.555 nan 8.180 nan 0.000 0.513 124 F N 2.619 122.702 119.950 0.220 0.000 2.507 124 F HA 0.587 5.113 4.527 -0.000 0.000 0.325 124 F C -1.309 174.492 175.800 0.001 0.000 1.116 124 F CA -0.916 57.202 58.000 0.196 0.000 0.930 124 F CB 1.087 40.177 39.000 0.149 0.000 1.146 124 F HN 0.262 nan 8.300 nan 0.000 0.447 125 W N 4.477 125.776 121.300 -0.002 0.000 2.785 125 W HA 0.381 5.041 4.660 -0.000 0.000 0.333 125 W C -1.177 175.340 176.519 -0.005 0.000 1.062 125 W CA -0.684 56.698 57.345 0.060 0.000 1.233 125 W CB 1.342 30.818 29.460 0.026 0.000 1.413 125 W HN 0.264 nan 8.180 nan 0.000 0.489 126 D N 2.082 122.674 120.400 0.321 0.000 2.317 126 D HA 0.406 5.045 4.640 -0.000 0.000 0.234 126 D C -0.730 175.671 176.300 0.170 0.000 1.112 126 D CA -0.186 53.944 54.000 0.216 0.000 0.840 126 D CB 1.695 42.610 40.800 0.192 0.000 1.078 126 D HN -0.025 nan 8.370 nan 0.000 0.486 127 V N 2.062 122.028 119.914 0.087 0.000 2.435 127 V HA 0.400 4.519 4.120 -0.000 0.000 0.290 127 V C 0.304 176.410 176.094 0.020 0.000 1.030 127 V CA -0.619 61.709 62.300 0.047 0.000 0.881 127 V CB 1.838 33.654 31.823 -0.011 0.000 0.983 127 V HN 0.403 nan 8.190 nan 0.000 0.445 128 S N 5.269 120.990 115.700 0.036 0.000 2.451 128 S HA 0.761 5.231 4.470 -0.000 0.000 0.301 128 S C -0.627 173.995 174.600 0.037 0.000 1.116 128 S CA -0.465 57.758 58.200 0.038 0.000 1.093 128 S CB 1.160 64.396 63.200 0.060 0.000 1.017 128 S HN 0.493 nan 8.310 nan 0.000 0.482 129 L N 4.023 125.273 121.223 0.046 0.000 2.319 129 L HA 0.576 4.915 4.340 -0.000 0.000 0.281 129 L C 0.204 177.152 176.870 0.129 0.000 1.005 129 L CA -0.262 54.638 54.840 0.101 0.000 0.828 129 L CB 1.082 43.258 42.059 0.195 0.000 1.227 129 L HN 0.451 nan 8.230 nan 0.000 0.415 130 R N 0.716 121.288 120.500 0.120 0.000 2.854 130 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 130 R C -1.011 175.368 176.300 0.131 0.000 0.996 130 R CA -1.066 55.106 56.100 0.120 0.000 0.961 130 R CB 1.798 32.150 30.300 0.087 0.000 1.182 130 R HN 0.648 nan 8.270 nan 0.000 0.479 131 D N -0.630 119.847 120.400 0.129 0.000 2.506 131 D HA 0.060 4.699 4.640 -0.000 0.000 0.272 131 D C 0.076 176.440 176.300 0.107 0.000 1.214 131 D CA -0.490 53.588 54.000 0.130 0.000 1.067 131 D CB 0.405 41.284 40.800 0.131 0.000 1.117 131 D HN 0.289 nan 8.370 nan 0.000 0.578 132 D N -0.814 119.657 120.400 0.119 0.000 2.263 132 D HA -0.040 4.599 4.640 -0.000 0.000 0.208 132 D C 1.579 177.916 176.300 0.063 0.000 0.971 132 D CA 1.405 55.462 54.000 0.096 0.000 0.867 132 D CB -0.329 40.557 40.800 0.142 0.000 0.929 132 D HN 0.528 nan 8.370 nan 0.000 0.492 133 A N -0.499 122.361 122.820 0.067 0.000 2.218 133 A HA 0.413 4.733 4.320 -0.000 0.000 0.209 133 A C 1.819 179.432 177.584 0.048 0.000 1.168 133 A CA 1.042 53.110 52.037 0.052 0.000 0.804 133 A CB -0.077 18.955 19.000 0.054 0.000 0.834 133 A HN 0.232 nan 8.150 nan 0.000 0.482 134 G N -0.787 108.046 108.800 0.055 0.000 2.157 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 134 G C 0.300 175.236 174.900 0.059 0.000 0.979 134 G CA 0.178 45.309 45.100 0.051 0.000 0.650 134 G HN 0.609 nan 8.290 nan 0.000 0.529 135 R N -0.523 120.019 120.500 0.070 0.000 2.543 135 R HA 0.452 4.792 4.340 -0.000 0.000 0.277 135 R C 0.302 176.664 176.300 0.103 0.000 1.074 135 R CA -0.702 55.445 56.100 0.078 0.000 1.076 135 R CB 0.776 31.124 30.300 0.080 0.000 0.993 135 R HN 0.189 nan 8.270 nan 0.000 0.459 136 L N 3.282 124.572 121.223 0.113 0.000 2.407 136 L HA 0.046 4.386 4.340 -0.000 0.000 0.282 136 L C 0.185 177.190 176.870 0.224 0.000 1.110 136 L CA 0.337 55.275 54.840 0.164 0.000 0.863 136 L CB 0.485 42.649 42.059 0.175 0.000 1.207 136 L HN 0.768 nan 8.230 nan 0.000 0.454 137 C N 3.790 123.188 119.300 0.164 0.000 2.611 137 C HA 0.717 5.177 4.460 -0.000 0.000 0.282 137 C C 0.993 175.919 174.990 -0.106 0.000 1.321 137 C CA 0.193 59.280 59.018 0.116 0.000 1.747 137 C CB -1.056 26.786 27.740 0.170 0.000 2.124 137 C HN 0.925 nan 8.230 nan 0.000 0.531 138 A N -0.234 122.461 122.820 -0.209 0.000 2.601 138 A HA 0.677 4.996 4.320 -0.000 0.000 0.291 138 A C -1.246 176.080 177.584 -0.430 0.000 1.075 138 A CA -0.065 51.596 52.037 -0.627 0.000 0.671 138 A CB 0.640 19.179 19.000 -0.768 0.000 1.277 138 A HN 0.680 nan 8.150 nan 0.000 0.417 139 V N -2.123 117.434 119.914 -0.594 0.000 3.040 139 V HA 0.979 5.099 4.120 -0.000 0.000 0.312 139 V C -0.344 175.542 176.094 -0.348 0.000 1.115 139 V CA -0.620 61.499 62.300 -0.301 0.000 0.998 139 V CB 1.715 33.462 31.823 -0.127 0.000 1.042 139 V HN 1.110 nan 8.190 nan 0.000 0.433 140 S N 1.244 116.827 115.700 -0.195 0.000 2.614 140 S HA 0.621 5.091 4.470 -0.000 0.000 0.288 140 S C -0.436 174.103 174.600 -0.101 0.000 1.137 140 S CA -0.448 57.648 58.200 -0.173 0.000 0.992 140 S CB 1.840 64.965 63.200 -0.125 0.000 1.026 140 S HN 0.900 nan 8.310 nan 0.000 0.486 141 S N 3.980 119.620 115.700 -0.099 0.000 2.404 141 S HA 0.423 4.892 4.470 -0.000 0.000 0.309 141 S C -0.393 174.035 174.600 -0.287 0.000 1.076 141 S CA -0.592 57.547 58.200 -0.100 0.000 1.095 141 S CB 0.139 63.425 63.200 0.143 0.000 0.972 141 S HN 0.531 nan 8.310 nan 0.000 0.484 142 M N 2.835 122.175 119.600 -0.434 0.000 2.129 142 M HA 0.340 4.819 4.480 -0.000 0.000 0.348 142 M C 0.138 176.142 176.300 -0.493 0.000 1.116 142 M CA -0.363 54.748 55.300 -0.316 0.000 1.022 142 M CB 1.124 33.652 32.600 -0.121 0.000 1.599 142 M HN 0.450 nan 8.290 nan 0.000 0.449 143 S N 4.870 120.410 115.700 -0.267 0.000 2.498 143 S HA 0.646 5.116 4.470 -0.000 0.000 0.324 143 S C -0.632 174.017 174.600 0.081 0.000 1.071 143 S CA -0.677 57.484 58.200 -0.065 0.000 1.113 143 S CB 0.268 63.521 63.200 0.088 0.000 0.976 143 S HN 0.479 nan 8.310 nan 0.000 0.462 144 I N 4.249 124.933 120.570 0.189 0.000 2.339 144 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 144 I C 0.645 176.853 176.117 0.152 0.000 0.994 144 I CA -0.929 60.464 61.300 0.155 0.000 1.191 144 I CB 0.630 38.742 38.000 0.187 0.000 1.343 144 I HN 0.663 nan 8.210 nan 0.000 0.458 145 A N 6.729 129.603 122.820 0.090 0.000 2.363 145 A HA 0.607 4.927 4.320 -0.000 0.000 0.270 145 A C -0.228 177.372 177.584 0.027 0.000 1.121 145 A CA -0.341 51.745 52.037 0.081 0.000 0.800 145 A CB 0.638 19.676 19.000 0.063 0.000 1.052 145 A HN 0.486 nan 8.150 nan 0.000 0.493 146 V N 4.767 124.700 119.914 0.031 0.000 2.409 146 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 146 V C -0.197 175.905 176.094 0.012 0.000 1.020 146 V CA -0.623 61.662 62.300 -0.025 0.000 0.848 146 V CB 1.148 32.932 31.823 -0.065 0.000 0.990 146 V HN 0.974 nan 8.190 nan 0.000 0.430 147 R N 4.513 125.013 120.500 -0.000 0.000 2.808 147 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 147 R C -3.046 173.253 176.300 -0.001 0.000 0.995 147 R CA -2.390 53.717 56.100 0.011 0.000 0.917 147 R CB 2.244 32.553 30.300 0.015 0.000 1.217 147 R HN 0.288 nan 8.270 nan 0.000 0.471 148 P HA 0.166 nan 4.420 nan 0.000 0.271 148 P C -0.218 177.075 177.300 -0.011 0.000 1.216 148 P CA -0.173 62.922 63.100 -0.008 0.000 0.776 148 P CB 0.563 32.261 31.700 -0.003 0.000 0.881 149 R N 2.625 123.110 120.500 -0.025 0.000 2.694 149 R HA 0.193 4.533 4.340 -0.000 0.000 0.268 149 R C 0.956 177.248 176.300 -0.014 0.000 1.061 149 R CA 0.086 56.173 56.100 -0.022 0.000 1.133 149 R CB 0.442 30.714 30.300 -0.045 0.000 1.020 149 R HN 0.517 nan 8.270 nan 0.000 0.475 150 R N 0.000 120.496 120.500 -0.006 0.000 2.786 150 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 150 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 150 R CB 0.000 30.301 30.300 0.002 0.000 0.687 150 R HN 0.000 nan 8.270 nan 0.000 0.535