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 1ngp_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS R 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.784 176.000 -0.359 0.000 1.003 1 Q CA 0.000 55.620 55.803 -0.305 0.000 1.022 1 Q CB 0.000 28.569 28.738 -0.282 0.000 1.108 2 A N -0.357 122.203 122.820 -0.434 0.000 2.479 2 A HA 0.965 5.287 4.320 0.003 0.000 0.296 2 A C -1.074 176.377 177.584 -0.221 0.000 1.121 2 A CA -0.517 51.228 52.037 -0.487 0.000 0.743 2 A CB 2.567 20.901 19.000 -1.110 0.000 1.323 2 A HN 0.608 nan 8.150 nan 0.000 0.415 3 V N 1.124 120.969 119.914 -0.115 0.000 2.577 3 V HA 0.447 4.569 4.120 0.003 0.000 0.303 3 V C -0.733 175.390 176.094 0.049 0.000 1.042 3 V CA -0.457 61.837 62.300 -0.010 0.000 0.872 3 V CB 1.826 33.643 31.823 -0.010 0.000 0.998 3 V HN 0.712 nan 8.190 nan 0.000 0.423 4 V N 4.187 124.159 119.914 0.097 0.000 2.394 4 V HA 0.520 4.642 4.120 0.003 0.000 0.282 4 V C 0.306 176.465 176.094 0.109 0.000 1.031 4 V CA -0.209 62.162 62.300 0.118 0.000 0.881 4 V CB 1.633 33.544 31.823 0.147 0.000 0.982 4 V HN 0.903 nan 8.190 nan 0.000 0.451 5 T N 5.760 120.372 114.554 0.096 0.000 2.829 5 T HA 0.606 4.958 4.350 0.003 0.000 0.280 5 T C -0.553 174.210 174.700 0.104 0.000 0.999 5 T CA -0.540 61.615 62.100 0.092 0.000 0.983 5 T CB 1.477 70.388 68.868 0.072 0.000 0.968 5 T HN 0.760 nan 8.240 nan 0.000 0.446 6 Q N 1.382 121.247 119.800 0.108 0.000 2.451 6 Q HA 0.482 4.824 4.340 0.003 0.000 0.281 6 Q C -1.021 175.036 176.000 0.095 0.000 1.099 6 Q CA -1.234 54.645 55.803 0.127 0.000 0.806 6 Q CB 1.895 30.726 28.738 0.155 0.000 1.419 6 Q HN 0.474 nan 8.270 nan 0.000 0.427 7 E N 0.325 120.582 120.200 0.096 0.000 2.398 7 E HA 0.037 4.389 4.350 0.003 0.000 0.263 7 E C 0.197 176.826 176.600 0.049 0.000 1.046 7 E CA 0.212 56.648 56.400 0.059 0.000 0.908 7 E CB 0.664 30.392 29.700 0.048 0.000 0.963 7 E HN 0.475 nan 8.360 nan 0.000 0.431 8 S N 0.698 116.416 115.700 0.030 0.000 2.338 8 S HA 0.065 4.537 4.470 0.003 0.000 0.218 8 S C 0.403 175.007 174.600 0.007 0.000 1.032 8 S CA 1.107 59.318 58.200 0.018 0.000 0.999 8 S CB 0.116 63.321 63.200 0.008 0.000 0.905 8 S HN 0.637 nan 8.310 nan 0.000 0.439 9 A N -0.179 122.640 122.820 -0.002 0.000 2.572 9 A HA 0.784 5.106 4.320 0.003 0.000 0.295 9 A C -1.650 175.922 177.584 -0.020 0.000 1.072 9 A CA -0.630 51.399 52.037 -0.014 0.000 0.691 9 A CB 1.112 20.089 19.000 -0.038 0.000 1.291 9 A HN 0.297 nan 8.150 nan 0.000 0.404 10 L N 0.248 121.457 121.223 -0.023 0.000 2.465 10 L HA 0.715 5.057 4.340 0.003 0.000 0.257 10 L C -0.654 176.190 176.870 -0.043 0.000 0.988 10 L CA -0.557 54.264 54.840 -0.033 0.000 0.827 10 L CB 2.956 44.997 42.059 -0.030 0.000 1.397 10 L HN 0.725 nan 8.230 nan 0.000 0.410 11 T N -0.004 114.519 114.554 -0.053 0.000 2.861 11 T HA 0.631 4.983 4.350 0.003 0.000 0.287 11 T C -0.589 174.085 174.700 -0.043 0.000 1.003 11 T CA -0.417 61.648 62.100 -0.058 0.000 0.977 11 T CB 2.231 71.049 68.868 -0.085 0.000 0.996 11 T HN 0.668 nan 8.240 nan 0.000 0.448 12 T N 0.922 115.458 114.554 -0.030 0.000 2.654 12 T HA 0.732 5.084 4.350 0.003 0.000 0.289 12 T C -1.245 173.451 174.700 -0.006 0.000 1.062 12 T CA -0.501 61.583 62.100 -0.026 0.000 1.041 12 T CB 1.395 70.239 68.868 -0.041 0.000 1.417 12 T HN 0.524 nan 8.240 nan 0.000 0.510 13 S N 1.967 117.664 115.700 -0.005 0.000 2.568 13 S HA 0.675 5.147 4.470 0.003 0.000 0.293 13 S C -2.822 171.778 174.600 0.000 0.000 1.089 13 S CA -1.129 57.077 58.200 0.010 0.000 0.945 13 S CB 1.596 64.800 63.200 0.006 0.000 1.077 13 S HN 0.569 nan 8.310 nan 0.000 0.485 14 P HA 0.157 nan 4.420 nan 0.000 0.266 14 P C 1.112 178.402 177.300 -0.017 0.000 1.186 14 P CA 1.378 64.477 63.100 -0.002 0.000 0.767 14 P CB 0.127 31.832 31.700 0.009 0.000 0.820 15 G N 0.410 109.191 108.800 -0.032 0.000 2.284 15 G HA2 -0.220 3.742 3.960 0.003 0.000 0.247 15 G HA3 -0.220 3.742 3.960 0.003 0.000 0.247 15 G C 0.246 175.118 174.900 -0.047 0.000 1.012 15 G CA -0.147 44.931 45.100 -0.037 0.000 0.618 15 G HN 0.561 nan 8.290 nan 0.000 0.521 16 E N 0.757 120.928 120.200 -0.047 0.000 2.369 16 E HA 0.447 4.799 4.350 0.003 0.000 0.255 16 E C -0.284 176.269 176.600 -0.079 0.000 1.172 16 E CA 0.316 56.683 56.400 -0.055 0.000 0.932 16 E CB 0.558 30.230 29.700 -0.047 0.000 1.040 16 E HN 0.174 nan 8.360 nan 0.000 0.454 17 T N 0.964 115.471 114.554 -0.078 0.000 2.770 17 T HA 0.390 4.742 4.350 0.003 0.000 0.283 17 T C -0.601 174.043 174.700 -0.095 0.000 0.988 17 T CA -0.455 61.588 62.100 -0.095 0.000 0.957 17 T CB 1.046 69.865 68.868 -0.082 0.000 0.930 17 T HN 0.179 nan 8.240 nan 0.000 0.443 18 V N 3.418 123.259 119.914 -0.123 0.000 2.962 18 V HA 0.766 4.888 4.120 0.003 0.000 0.313 18 V C -0.883 175.124 176.094 -0.145 0.000 1.099 18 V CA -0.379 61.849 62.300 -0.119 0.000 0.971 18 V CB 2.675 34.426 31.823 -0.119 0.000 1.028 18 V HN 0.915 nan 8.190 nan 0.000 0.430 19 T N 6.982 121.461 114.554 -0.124 0.000 2.847 19 T HA 0.549 4.901 4.350 0.003 0.000 0.291 19 T C -0.666 173.966 174.700 -0.113 0.000 0.998 19 T CA -0.307 61.714 62.100 -0.132 0.000 0.967 19 T CB 0.812 69.629 68.868 -0.084 0.000 0.954 19 T HN 0.539 nan 8.240 nan 0.000 0.441 20 L N 3.573 124.692 121.223 -0.175 0.000 2.325 20 L HA 0.702 5.044 4.340 0.003 0.000 0.279 20 L C 0.915 177.815 176.870 0.050 0.000 1.054 20 L CA -0.923 53.873 54.840 -0.073 0.000 0.804 20 L CB 1.068 43.064 42.059 -0.105 0.000 1.200 20 L HN 0.670 nan 8.230 nan 0.000 0.436 21 T N -1.515 113.156 114.554 0.194 0.000 2.932 21 T HA 0.511 4.863 4.350 0.003 0.000 0.289 21 T C -0.648 174.267 174.700 0.359 0.000 1.039 21 T CA -0.747 61.510 62.100 0.262 0.000 1.024 21 T CB 1.964 70.916 68.868 0.141 0.000 1.090 21 T HN 0.697 nan 8.240 nan 0.000 0.496 22 c N 2.594 121.381 118.600 0.312 0.000 2.571 22 c HA 0.630 5.202 4.570 0.003 0.000 0.343 22 c C -0.225 173.943 174.090 0.130 0.000 1.082 22 c CA -0.590 55.851 56.329 0.188 0.000 1.339 22 c CB -0.502 42.063 42.510 0.093 0.000 1.893 22 c HN 0.999 nan 8.230 nan 0.000 0.445 23 R N 2.965 123.530 120.500 0.108 0.000 2.540 23 R HA 0.650 4.992 4.340 0.003 0.000 0.287 23 R C -0.206 176.151 176.300 0.093 0.000 0.980 23 R CA -0.206 55.949 56.100 0.091 0.000 0.966 23 R CB 1.914 32.260 30.300 0.077 0.000 1.106 23 R HN 0.674 nan 8.270 nan 0.000 0.480 24 S N -0.220 115.539 115.700 0.098 0.000 2.549 24 S HA 0.129 4.601 4.470 0.003 0.000 0.297 24 S C 0.932 175.577 174.600 0.074 0.000 1.115 24 S CA -0.746 57.532 58.200 0.130 0.000 1.059 24 S CB 1.369 64.689 63.200 0.199 0.000 1.046 24 S HN 0.671 nan 8.310 nan 0.000 0.506 25 S N 1.841 117.560 115.700 0.032 0.000 2.527 25 S HA -0.038 4.434 4.470 0.003 0.000 0.222 25 S C 1.387 175.978 174.600 -0.015 0.000 0.985 25 S CA 0.868 59.068 58.200 -0.001 0.000 0.921 25 S CB -0.615 62.568 63.200 -0.028 0.000 0.772 25 S HN 0.883 nan 8.310 nan 0.000 0.529 26 T N -2.367 112.179 114.554 -0.014 0.000 3.069 26 T HA 0.607 4.959 4.350 0.003 0.000 0.252 26 T C 0.851 175.561 174.700 0.017 0.000 1.053 26 T CA 0.239 62.327 62.100 -0.019 0.000 0.964 26 T CB 0.273 69.100 68.868 -0.068 0.000 1.005 26 T HN 0.806 nan 8.240 nan 0.000 0.532 27 G N 0.657 109.479 108.800 0.036 0.000 2.356 27 G HA2 0.460 4.422 3.960 0.003 0.000 0.266 27 G HA3 0.460 4.422 3.960 0.003 0.000 0.266 27 G C -1.099 173.826 174.900 0.043 0.000 1.312 27 G CA -0.457 44.663 45.100 0.034 0.000 0.922 27 G HN 0.630 nan 8.290 nan 0.000 0.480 28 A N -0.935 121.905 122.820 0.032 0.000 2.304 28 A HA 0.704 5.026 4.320 0.003 0.000 0.271 28 A C 0.332 177.932 177.584 0.027 0.000 1.091 28 A CA -0.109 51.946 52.037 0.029 0.000 0.812 28 A CB 0.937 19.948 19.000 0.018 0.000 1.056 28 A HN 1.579 nan 8.150 nan 0.000 0.489 29 V N 1.841 121.770 119.914 0.026 0.000 2.498 29 V HA 0.491 4.613 4.120 0.003 0.000 0.279 29 V C 0.885 176.970 176.094 -0.016 0.000 1.048 29 V CA 0.436 62.738 62.300 0.003 0.000 0.967 29 V CB 0.973 32.811 31.823 0.026 0.000 0.988 29 V HN 1.181 nan 8.190 nan 0.000 0.473 30 T N -0.019 114.503 114.554 -0.053 0.000 2.883 30 T HA 0.284 4.637 4.350 0.003 0.000 0.284 30 T C 1.072 175.699 174.700 -0.121 0.000 1.041 30 T CA 0.172 62.231 62.100 -0.067 0.000 1.007 30 T CB 1.468 70.299 68.868 -0.062 0.000 1.220 30 T HN 0.686 nan 8.240 nan 0.000 0.552 31 T N -1.414 113.055 114.554 -0.143 0.000 3.163 31 T HA 0.029 4.381 4.350 0.003 0.000 0.260 31 T C 1.436 175.848 174.700 -0.481 0.000 1.156 31 T CA 0.612 62.564 62.100 -0.247 0.000 1.072 31 T CB -0.759 67.997 68.868 -0.187 0.000 0.937 31 T HN 0.489 nan 8.240 nan 0.000 0.528 32 S N 1.565 117.060 115.700 -0.341 0.000 2.575 32 S HA 0.150 4.622 4.470 0.003 0.000 0.215 32 S C 1.219 175.700 174.600 -0.198 0.000 0.966 32 S CA -0.187 57.829 58.200 -0.308 0.000 0.911 32 S CB -0.222 62.926 63.200 -0.086 0.000 0.780 32 S HN 0.677 nan 8.310 nan 0.000 0.514 33 N N 0.393 118.943 118.700 -0.251 0.000 2.280 33 N HA 0.183 4.925 4.740 0.003 0.000 0.192 33 N C -0.858 174.647 175.510 -0.008 0.000 1.109 33 N CA -0.226 52.717 53.050 -0.179 0.000 0.855 33 N CB -0.175 38.148 38.487 -0.273 0.000 0.974 33 N HN 0.182 nan 8.380 nan 0.000 0.482 34 Y N 0.421 120.720 120.300 -0.002 0.000 2.967 34 Y HA -0.308 4.244 4.550 0.003 0.000 0.208 34 Y C 0.610 176.601 175.900 0.153 0.000 1.214 34 Y CA -0.247 57.897 58.100 0.073 0.000 0.915 34 Y CB -2.234 36.268 38.460 0.070 0.000 1.218 34 Y HN 0.087 nan 8.280 nan 0.000 0.472 35 A N 1.300 124.209 122.820 0.147 0.000 2.567 35 A HA 0.129 4.451 4.320 0.003 0.000 0.240 35 A C 0.614 178.275 177.584 0.128 0.000 1.053 35 A CA 0.080 52.175 52.037 0.097 0.000 0.755 35 A CB 0.119 19.159 19.000 0.068 0.000 0.978 35 A HN 0.598 nan 8.150 nan 0.000 0.507 36 N N 1.111 119.818 118.700 0.012 0.000 2.361 36 N HA 0.473 5.215 4.740 0.003 0.000 0.302 36 N C -1.625 173.776 175.510 -0.181 0.000 1.074 36 N CA -0.094 52.951 53.050 -0.009 0.000 0.850 36 N CB 1.406 39.820 38.487 -0.123 0.000 1.228 36 N HN 0.720 nan 8.380 nan 0.000 0.491 37 W N 1.353 122.733 121.300 0.132 0.000 2.600 37 W HA 0.535 5.197 4.660 0.003 0.000 0.325 37 W C -0.526 176.101 176.519 0.179 0.000 1.034 37 W CA -0.583 56.872 57.345 0.183 0.000 1.226 37 W CB 1.421 30.982 29.460 0.167 0.000 1.379 37 W HN -0.035 nan 8.180 nan 0.000 0.466 38 V N 2.853 123.049 119.914 0.471 0.000 2.823 38 V HA 0.442 4.564 4.120 0.003 0.000 0.312 38 V C -0.627 175.684 176.094 0.361 0.000 1.072 38 V CA -1.141 61.389 62.300 0.382 0.000 0.937 38 V CB 1.955 34.026 31.823 0.414 0.000 1.013 38 V HN 0.505 nan 8.190 nan 0.000 0.430 39 Q N 2.472 122.361 119.800 0.148 0.000 2.333 39 Q HA 0.495 4.837 4.340 0.003 0.000 0.267 39 Q C -0.959 174.892 176.000 -0.249 0.000 1.012 39 Q CA -0.503 55.206 55.803 -0.156 0.000 0.824 39 Q CB 2.065 30.630 28.738 -0.288 0.000 1.290 39 Q HN 0.851 nan 8.270 nan 0.000 0.449 40 E N 4.150 124.145 120.200 -0.342 0.000 2.129 40 E HA 0.273 4.625 4.350 0.003 0.000 0.268 40 E C -1.081 175.305 176.600 -0.356 0.000 0.900 40 E CA -0.547 55.486 56.400 -0.612 0.000 0.755 40 E CB 0.845 30.306 29.700 -0.399 0.000 1.117 40 E HN 0.388 nan 8.360 nan 0.000 0.410 41 K N 4.301 124.522 120.400 -0.299 0.000 2.166 41 K HA 0.444 4.766 4.320 0.003 0.000 0.245 41 K C -2.437 174.087 176.600 -0.128 0.000 0.967 41 K CA -2.211 53.981 56.287 -0.158 0.000 0.863 41 K CB 1.242 33.680 32.500 -0.104 0.000 1.107 41 K HN 0.451 nan 8.250 nan 0.000 0.436 42 P HA 0.028 nan 4.420 nan 0.000 0.265 42 P C 0.069 177.307 177.300 -0.104 0.000 1.193 42 P CA 0.993 64.043 63.100 -0.084 0.000 0.765 42 P CB -0.248 31.422 31.700 -0.050 0.000 0.823 43 D N 1.084 121.386 120.400 -0.164 0.000 3.149 43 D HA -0.130 4.512 4.640 0.003 0.000 0.210 43 D C 0.412 176.665 176.300 -0.078 0.000 1.041 43 D CA 0.167 54.071 54.000 -0.161 0.000 0.929 43 D CB -2.820 37.934 40.800 -0.078 0.000 1.064 43 D HN 0.636 nan 8.370 nan 0.000 0.448 44 H N -1.910 117.155 119.070 -0.009 0.000 2.819 44 H HA -0.108 4.450 4.556 0.003 0.000 0.315 44 H C 0.123 175.480 175.328 0.049 0.000 1.242 44 H CA 1.007 57.080 56.048 0.041 0.000 1.157 44 H CB -1.482 28.339 29.762 0.098 0.000 1.451 44 H HN 0.779 nan 8.280 nan 0.000 0.430 45 L N 1.297 122.524 121.223 0.007 0.000 2.259 45 L HA 0.334 4.676 4.340 0.003 0.000 0.288 45 L C -0.070 176.678 176.870 -0.204 0.000 1.051 45 L CA 0.039 54.858 54.840 -0.035 0.000 0.824 45 L CB -0.455 41.563 42.059 -0.069 0.000 1.206 45 L HN 0.080 nan 8.230 nan 0.000 0.429 46 F N 2.301 122.251 119.950 -0.001 0.000 2.443 46 F HA 0.565 5.094 4.527 0.003 0.000 0.335 46 F C 0.569 176.356 175.800 -0.021 0.000 1.104 46 F CA -0.306 57.683 58.000 -0.018 0.000 1.013 46 F CB 2.168 41.135 39.000 -0.056 0.000 1.136 46 F HN 0.309 nan 8.300 nan 0.000 0.470 47 T N 1.345 115.977 114.554 0.131 0.000 2.916 47 T HA 0.581 4.933 4.350 0.003 0.000 0.298 47 T C -0.171 174.581 174.700 0.087 0.000 1.031 47 T CA -0.974 61.167 62.100 0.068 0.000 0.993 47 T CB 1.685 70.550 68.868 -0.005 0.000 1.045 47 T HN 0.815 nan 8.240 nan 0.000 0.454 48 G N 1.419 110.259 108.800 0.067 0.000 2.332 48 G HA2 0.535 4.497 3.960 0.003 0.000 0.310 48 G HA3 0.535 4.497 3.960 0.003 0.000 0.310 48 G C 0.059 174.985 174.900 0.043 0.000 1.123 48 G CA -0.443 44.702 45.100 0.075 0.000 0.873 48 G HN 0.502 nan 8.290 nan 0.000 0.460 49 L N 2.140 123.399 121.223 0.061 0.000 2.379 49 L HA 0.432 4.774 4.340 0.003 0.000 0.190 49 L C 0.858 177.782 176.870 0.089 0.000 1.111 49 L CA 0.744 55.589 54.840 0.008 0.000 0.820 49 L CB -0.338 41.695 42.059 -0.043 0.000 1.046 49 L HN 0.333 nan 8.230 nan 0.000 0.485 50 I N -0.766 119.919 120.570 0.191 0.000 2.569 50 I HA 0.614 4.786 4.170 0.003 0.000 0.296 50 I C 0.169 176.418 176.117 0.220 0.000 1.028 50 I CA -0.397 61.040 61.300 0.229 0.000 1.082 50 I CB 0.894 39.107 38.000 0.355 0.000 1.264 50 I HN 0.157 nan 8.210 nan 0.000 0.429 51 G N 1.682 110.586 108.800 0.172 0.000 2.605 51 G HA2 0.543 4.505 3.960 0.003 0.000 0.296 51 G HA3 0.543 4.505 3.960 0.003 0.000 0.296 51 G C 0.307 175.321 174.900 0.189 0.000 1.304 51 G CA -0.341 44.848 45.100 0.148 0.000 0.941 51 G HN 1.018 nan 8.290 nan 0.000 0.475 52 G N -0.580 108.368 108.800 0.246 0.000 2.341 52 G HA2 0.014 3.976 3.960 0.003 0.000 0.292 52 G HA3 0.014 3.976 3.960 0.003 0.000 0.292 52 G C 1.093 176.093 174.900 0.167 0.000 1.021 52 G CA 1.467 46.734 45.100 0.278 0.000 0.905 52 G HN 2.066 nan 8.290 nan 0.000 0.508 53 T N -2.303 112.356 114.554 0.175 0.000 12.862 53 T HA -0.347 4.005 4.350 0.003 0.000 0.413 53 T C 1.287 176.102 174.700 0.192 0.000 1.489 53 T CA 2.277 64.475 62.100 0.163 0.000 2.437 53 T CB -1.498 67.413 68.868 0.072 0.000 2.763 53 T HN 1.818 nan 8.240 nan 0.000 0.666 54 N N 0.616 119.403 118.700 0.145 0.000 2.301 54 N HA 0.116 4.858 4.740 0.003 0.000 0.247 54 N C -0.962 174.613 175.510 0.108 0.000 1.347 54 N CA -0.586 52.536 53.050 0.121 0.000 0.844 54 N CB 0.637 39.174 38.487 0.083 0.000 1.332 54 N HN 0.306 nan 8.380 nan 0.000 0.494 55 N N 1.981 120.752 118.700 0.118 0.000 2.419 55 N HA 0.100 4.842 4.740 0.003 0.000 0.264 55 N C -0.775 174.794 175.510 0.099 0.000 1.031 55 N CA -0.256 52.851 53.050 0.096 0.000 0.951 55 N CB 2.103 40.644 38.487 0.089 0.000 1.101 55 N HN 0.308 nan 8.380 nan 0.000 0.488 56 R N 1.578 122.130 120.500 0.086 0.000 2.267 56 R HA 0.352 4.694 4.340 0.003 0.000 0.319 56 R C -0.022 176.320 176.300 0.069 0.000 1.067 56 R CA -0.473 55.679 56.100 0.087 0.000 0.936 56 R CB 0.390 30.744 30.300 0.090 0.000 1.006 56 R HN 0.622 nan 8.270 nan 0.000 0.452 57 A N 6.580 129.437 122.820 0.063 0.000 2.466 57 A HA 0.229 4.551 4.320 0.003 0.000 0.238 57 A C -2.040 175.569 177.584 0.042 0.000 1.074 57 A CA -1.055 51.009 52.037 0.044 0.000 0.774 57 A CB -0.158 18.863 19.000 0.035 0.000 1.015 57 A HN 0.679 nan 8.150 nan 0.000 0.498 58 P HA 0.273 nan 4.420 nan 0.000 0.276 58 P C 0.624 177.943 177.300 0.032 0.000 1.230 58 P CA 1.203 64.322 63.100 0.032 0.000 0.776 58 P CB 0.993 32.708 31.700 0.025 0.000 0.888 59 G N 1.511 110.334 108.800 0.039 0.000 2.143 59 G HA2 -0.176 3.786 3.960 0.003 0.000 0.248 59 G HA3 -0.176 3.786 3.960 0.003 0.000 0.248 59 G C -0.161 174.771 174.900 0.054 0.000 0.991 59 G CA -0.194 44.931 45.100 0.042 0.000 0.689 59 G HN 0.538 nan 8.290 nan 0.000 0.522 60 V N 2.066 122.018 119.914 0.065 0.000 2.394 60 V HA 0.499 4.621 4.120 0.003 0.000 0.282 60 V C -1.287 174.905 176.094 0.164 0.000 1.031 60 V CA -1.634 60.718 62.300 0.087 0.000 0.881 60 V CB 1.661 33.509 31.823 0.041 0.000 0.982 60 V HN 0.172 nan 8.190 nan 0.000 0.451 61 P HA 0.010 nan 4.420 nan 0.000 0.267 61 P C 0.389 177.807 177.300 0.197 0.000 1.195 61 P CA 0.062 63.291 63.100 0.215 0.000 0.773 61 P CB 0.639 32.479 31.700 0.233 0.000 0.837 62 A N 2.757 125.635 122.820 0.097 0.000 2.235 62 A HA -0.104 4.218 4.320 0.003 0.000 0.208 62 A C 1.867 179.462 177.584 0.018 0.000 1.172 62 A CA 0.504 52.581 52.037 0.066 0.000 0.786 62 A CB -0.791 18.231 19.000 0.037 0.000 0.804 62 A HN 0.647 nan 8.150 nan 0.000 0.479 63 R N -1.782 118.692 120.500 -0.045 0.000 2.235 63 R HA 0.066 4.408 4.340 0.003 0.000 0.213 63 R C -0.620 175.507 176.300 -0.288 0.000 1.059 63 R CA 0.332 56.311 56.100 -0.202 0.000 0.997 63 R CB -0.409 29.706 30.300 -0.309 0.000 0.884 63 R HN 0.310 nan 8.270 nan 0.000 0.462 64 F N 2.138 122.072 119.950 -0.027 0.000 2.411 64 F HA 0.296 4.825 4.527 0.003 0.000 0.355 64 F C 0.408 176.173 175.800 -0.058 0.000 1.117 64 F CA -0.333 57.636 58.000 -0.051 0.000 1.139 64 F CB 1.602 40.598 39.000 -0.007 0.000 1.120 64 F HN 0.074 nan 8.300 nan 0.000 0.493 65 S N 2.038 117.773 115.700 0.058 0.000 2.564 65 S HA 0.922 5.394 4.470 0.003 0.000 0.274 65 S C -0.641 173.937 174.600 -0.037 0.000 1.124 65 S CA -0.729 57.486 58.200 0.025 0.000 0.869 65 S CB 1.806 65.013 63.200 0.011 0.000 1.105 65 S HN 0.854 nan 8.310 nan 0.000 0.472 66 G N 0.388 109.191 108.800 0.006 0.000 2.453 66 G HA2 0.795 4.757 3.960 0.003 0.000 0.323 66 G HA3 0.795 4.757 3.960 0.003 0.000 0.323 66 G C -0.532 174.402 174.900 0.057 0.000 1.198 66 G CA -0.308 44.802 45.100 0.017 0.000 0.959 66 G HN 1.835 nan 8.290 nan 0.000 0.482 67 S N -0.640 115.111 115.700 0.085 0.000 2.669 67 S HA 0.616 5.088 4.470 0.003 0.000 0.266 67 S C -1.652 173.007 174.600 0.099 0.000 1.149 67 S CA -0.902 57.342 58.200 0.074 0.000 0.842 67 S CB 0.655 63.875 63.200 0.033 0.000 1.160 67 S HN 0.692 nan 8.310 nan 0.000 0.487 68 L N 0.990 122.255 121.223 0.069 0.000 2.341 68 L HA 0.658 5.000 4.340 0.003 0.000 0.278 68 L C -0.891 176.007 176.870 0.047 0.000 1.005 68 L CA -0.683 54.197 54.840 0.068 0.000 0.818 68 L CB 1.646 43.733 42.059 0.048 0.000 1.259 68 L HN 0.626 nan 8.230 nan 0.000 0.418 69 I N 3.276 123.877 120.570 0.051 0.000 2.595 69 I HA 0.424 4.596 4.170 0.003 0.000 0.275 69 I C 0.786 176.924 176.117 0.036 0.000 1.092 69 I CA -0.050 61.271 61.300 0.036 0.000 1.145 69 I CB 0.953 38.972 38.000 0.033 0.000 1.276 69 I HN 0.958 nan 8.210 nan 0.000 0.497 70 G N 5.746 114.563 108.800 0.028 0.000 2.596 70 G HA2 -0.282 3.680 3.960 0.003 0.000 0.258 70 G HA3 -0.282 3.680 3.960 0.003 0.000 0.258 70 G C 0.389 175.306 174.900 0.029 0.000 1.207 70 G CA 0.371 45.486 45.100 0.025 0.000 0.954 70 G HN 0.648 nan 8.290 nan 0.000 0.551 71 D N 1.502 121.922 120.400 0.033 0.000 2.340 71 D HA 0.227 4.869 4.640 0.003 0.000 0.217 71 D C 0.758 177.087 176.300 0.049 0.000 1.081 71 D CA 0.568 54.590 54.000 0.035 0.000 0.842 71 D CB 0.339 41.157 40.800 0.031 0.000 0.934 71 D HN 0.636 nan 8.370 nan 0.000 0.511 72 K N -0.041 120.397 120.400 0.064 0.000 2.352 72 K HA 0.718 5.040 4.320 0.003 0.000 0.240 72 K C -0.724 175.949 176.600 0.122 0.000 1.017 72 K CA -1.024 55.319 56.287 0.093 0.000 0.851 72 K CB 2.348 34.911 32.500 0.105 0.000 1.261 72 K HN -0.010 nan 8.250 nan 0.000 0.451 73 A N 0.562 123.490 122.820 0.180 0.000 2.295 73 A HA 0.816 5.138 4.320 0.003 0.000 0.318 73 A C -1.042 176.774 177.584 0.388 0.000 1.134 73 A CA -0.446 51.755 52.037 0.272 0.000 0.827 73 A CB 1.046 20.207 19.000 0.270 0.000 1.136 73 A HN 0.681 nan 8.150 nan 0.000 0.493 74 A N 0.450 123.477 122.820 0.344 0.000 2.515 74 A HA 0.665 4.987 4.320 0.003 0.000 0.298 74 A C -1.432 176.031 177.584 -0.201 0.000 1.059 74 A CA -0.395 51.726 52.037 0.141 0.000 0.698 74 A CB 1.302 20.328 19.000 0.044 0.000 1.289 74 A HN 1.754 nan 8.150 nan 0.000 0.404 75 L N 1.308 122.147 121.223 -0.639 0.000 2.349 75 L HA 0.751 5.093 4.340 0.003 0.000 0.278 75 L C -0.635 175.971 176.870 -0.439 0.000 0.996 75 L CA 0.277 54.613 54.840 -0.839 0.000 0.825 75 L CB 2.109 43.200 42.059 -1.614 0.000 1.243 75 L HN 0.610 nan 8.230 nan 0.000 0.412 76 T N 6.510 120.900 114.554 -0.274 0.000 2.770 76 T HA 0.556 4.908 4.350 0.003 0.000 0.283 76 T C -0.120 174.452 174.700 -0.213 0.000 0.988 76 T CA -0.030 61.947 62.100 -0.205 0.000 0.957 76 T CB 0.644 69.430 68.868 -0.136 0.000 0.930 76 T HN 0.418 nan 8.240 nan 0.000 0.443 77 I N 3.237 123.647 120.570 -0.266 0.000 2.306 77 I HA 0.210 4.382 4.170 0.003 0.000 0.288 77 I C 0.539 176.487 176.117 -0.282 0.000 1.036 77 I CA -0.391 60.673 61.300 -0.394 0.000 1.221 77 I CB 0.917 38.627 38.000 -0.484 0.000 1.385 77 I HN 0.472 nan 8.210 nan 0.000 0.472 78 T N 5.365 119.770 114.554 -0.249 0.000 2.875 78 T HA 0.419 4.772 4.350 0.003 0.000 0.307 78 T C 0.687 175.288 174.700 -0.164 0.000 1.013 78 T CA -0.174 61.825 62.100 -0.168 0.000 0.970 78 T CB 0.397 69.193 68.868 -0.121 0.000 0.986 78 T HN 1.003 nan 8.240 nan 0.000 0.536 79 G N 2.858 111.572 108.800 -0.143 0.000 2.600 79 G HA2 0.072 4.034 3.960 0.003 0.000 0.251 79 G HA3 0.072 4.034 3.960 0.003 0.000 0.251 79 G C 0.181 174.998 174.900 -0.139 0.000 1.142 79 G CA -0.578 44.453 45.100 -0.115 0.000 0.994 79 G HN 1.082 nan 8.290 nan 0.000 0.511 80 A N -0.282 122.452 122.820 -0.143 0.000 2.561 80 A HA 0.530 4.852 4.320 0.003 0.000 0.234 80 A C 0.621 178.160 177.584 -0.074 0.000 1.055 80 A CA 1.091 53.046 52.037 -0.137 0.000 0.756 80 A CB 0.440 19.380 19.000 -0.099 0.000 0.986 80 A HN 0.897 nan 8.150 nan 0.000 0.505 81 Q N -0.637 119.135 119.800 -0.047 0.000 2.359 81 Q HA 0.498 4.840 4.340 0.003 0.000 0.275 81 Q C 1.396 177.422 176.000 0.043 0.000 1.082 81 Q CA 0.368 56.172 55.803 0.000 0.000 0.849 81 Q CB 1.602 30.342 28.738 0.004 0.000 1.377 81 Q HN 0.853 nan 8.270 nan 0.000 0.452 82 T N -1.963 112.622 114.554 0.052 0.000 2.962 82 T HA -0.107 4.245 4.350 0.003 0.000 0.270 82 T C 0.774 175.532 174.700 0.097 0.000 1.088 82 T CA 1.177 63.324 62.100 0.078 0.000 1.127 82 T CB -0.022 68.885 68.868 0.064 0.000 0.883 82 T HN 0.609 nan 8.240 nan 0.000 0.493 83 E N 1.984 122.239 120.200 0.091 0.000 2.338 83 E HA -0.098 4.254 4.350 0.003 0.000 0.197 83 E C 1.077 177.776 176.600 0.165 0.000 1.007 83 E CA 0.672 57.136 56.400 0.107 0.000 0.849 83 E CB -0.463 29.298 29.700 0.101 0.000 0.774 83 E HN 0.590 nan 8.360 nan 0.000 0.506 84 D N 1.357 121.878 120.400 0.202 0.000 2.363 84 D HA -0.070 4.572 4.640 0.003 0.000 0.226 84 D C 0.383 176.893 176.300 0.349 0.000 1.020 84 D CA 0.266 54.466 54.000 0.334 0.000 0.892 84 D CB -0.136 40.830 40.800 0.276 0.000 0.900 84 D HN 0.387 nan 8.370 nan 0.000 0.531 85 E N 0.860 121.201 120.200 0.235 0.000 2.159 85 E HA 0.340 4.692 4.350 0.003 0.000 0.272 85 E C -0.551 176.157 176.600 0.179 0.000 1.138 85 E CA -0.325 56.211 56.400 0.226 0.000 0.915 85 E CB 0.258 30.084 29.700 0.209 0.000 1.028 85 E HN 0.106 nan 8.360 nan 0.000 0.423 86 A N 4.443 127.370 122.820 0.179 0.000 2.457 86 A HA 0.427 4.749 4.320 0.003 0.000 0.305 86 A C -1.372 176.166 177.584 -0.076 0.000 1.110 86 A CA -0.869 51.150 52.037 -0.030 0.000 0.616 86 A CB 0.695 19.559 19.000 -0.226 0.000 1.371 86 A HN 0.528 nan 8.150 nan 0.000 0.525 87 I N 0.626 121.058 120.570 -0.230 0.000 2.359 87 I HA 0.435 4.607 4.170 0.003 0.000 0.294 87 I C -1.387 174.510 176.117 -0.366 0.000 0.987 87 I CA -0.279 60.898 61.300 -0.205 0.000 1.225 87 I CB 1.039 38.937 38.000 -0.170 0.000 1.366 87 I HN 0.554 nan 8.210 nan 0.000 0.466 88 Y N 5.593 125.847 120.300 -0.076 0.000 2.328 88 Y HA 0.507 5.059 4.550 0.003 0.000 0.336 88 Y C -0.398 175.554 175.900 0.087 0.000 0.960 88 Y CA -0.523 57.660 58.100 0.138 0.000 1.134 88 Y CB 1.365 39.968 38.460 0.237 0.000 1.166 88 Y HN 0.304 nan 8.280 nan 0.000 0.464 89 F N 2.118 122.301 119.950 0.389 0.000 2.507 89 F HA 0.675 5.204 4.527 0.003 0.000 0.327 89 F C 0.168 176.053 175.800 0.140 0.000 1.068 89 F CA -1.305 56.879 58.000 0.305 0.000 0.965 89 F CB 1.188 40.390 39.000 0.338 0.000 1.192 89 F HN 0.507 nan 8.300 nan 0.000 0.476 90 c N 0.506 119.134 118.600 0.046 0.000 2.562 90 c HA 1.003 5.575 4.570 0.003 0.000 0.332 90 c C -0.403 173.585 174.090 -0.171 0.000 1.201 90 c CA -0.930 55.090 56.329 -0.514 0.000 1.803 90 c CB 0.660 42.489 42.510 -1.134 0.000 2.328 90 c HN 1.093 nan 8.230 nan 0.000 0.500 91 A N 2.319 124.964 122.820 -0.293 0.000 2.414 91 A HA 0.866 5.188 4.320 0.003 0.000 0.306 91 A C -1.165 176.438 177.584 0.031 0.000 1.054 91 A CA -0.543 51.321 52.037 -0.288 0.000 0.724 91 A CB 0.982 19.503 19.000 -0.798 0.000 1.267 91 A HN 1.008 nan 8.150 nan 0.000 0.418 92 L N 1.778 123.063 121.223 0.102 0.000 2.381 92 L HA 0.500 4.843 4.340 0.003 0.000 0.268 92 L C -0.803 175.925 176.870 -0.238 0.000 0.997 92 L CA -0.524 54.282 54.840 -0.057 0.000 0.818 92 L CB 2.065 44.036 42.059 -0.146 0.000 1.310 92 L HN 0.887 nan 8.230 nan 0.000 0.416 93 W N 2.783 123.589 121.300 -0.823 0.000 2.433 93 W HA 0.342 5.004 4.660 0.003 0.000 0.315 93 W C -1.567 174.421 176.519 -0.884 0.000 1.087 93 W CA -0.441 56.252 57.345 -1.088 0.000 1.205 93 W CB 1.359 30.046 29.460 -1.289 0.000 1.288 93 W HN 0.427 nan 8.180 nan 0.000 0.504 94 Y N 5.258 125.024 120.300 -0.890 0.000 2.635 94 Y HA 0.092 4.644 4.550 0.003 0.000 0.373 94 Y C 1.195 176.582 175.900 -0.855 0.000 1.000 94 Y CA -0.129 57.561 58.100 -0.683 0.000 1.219 94 Y CB 0.252 38.456 38.460 -0.427 0.000 1.294 94 Y HN 0.630 nan 8.280 nan 0.000 0.612 95 S N -0.329 114.811 115.700 -0.933 0.000 1.891 95 S HA -0.371 4.101 4.470 0.003 0.000 0.224 95 S C 0.853 174.995 174.600 -0.763 0.000 0.993 95 S CA 2.267 60.120 58.200 -0.579 0.000 1.595 95 S CB -1.151 61.907 63.200 -0.238 0.000 2.103 95 S HN 0.896 nan 8.310 nan 0.000 0.555 96 N N -0.237 117.847 118.700 -1.027 0.000 2.162 96 N HA 0.315 5.057 4.740 0.003 0.000 0.232 96 N C -0.635 174.525 175.510 -0.584 0.000 1.361 96 N CA -0.403 52.209 53.050 -0.730 0.000 0.786 96 N CB 0.521 38.926 38.487 -0.136 0.000 1.290 96 N HN 0.469 nan 8.380 nan 0.000 0.505 97 H N -0.556 117.958 119.070 -0.926 0.000 2.961 97 H HA 0.462 5.020 4.556 0.003 0.000 0.371 97 H C -1.756 173.453 175.328 -0.198 0.000 1.190 97 H CA -0.315 55.579 56.048 -0.255 0.000 1.138 97 H CB 1.146 30.825 29.762 -0.138 0.000 1.816 97 H HN 0.128 nan 8.280 nan 0.000 0.551 98 W N 1.802 123.294 121.300 0.320 0.000 2.573 98 W HA 0.620 5.282 4.660 0.003 0.000 0.326 98 W C -0.924 175.693 176.519 0.163 0.000 1.049 98 W CA -0.531 56.962 57.345 0.247 0.000 1.220 98 W CB 1.530 31.033 29.460 0.071 0.000 1.373 98 W HN 0.209 nan 8.180 nan 0.000 0.507 99 V N 4.096 124.212 119.914 0.336 0.000 2.531 99 V HA 0.431 4.553 4.120 0.003 0.000 0.301 99 V C -0.763 175.423 176.094 0.154 0.000 1.034 99 V CA -1.129 61.340 62.300 0.281 0.000 0.865 99 V CB 1.057 33.047 31.823 0.277 0.000 0.995 99 V HN 0.257 nan 8.190 nan 0.000 0.424 100 F N 2.131 122.210 119.950 0.216 0.000 2.422 100 F HA 0.728 5.257 4.527 0.003 0.000 0.333 100 F C 1.170 177.079 175.800 0.181 0.000 1.095 100 F CA 0.078 58.182 58.000 0.174 0.000 1.038 100 F CB 1.669 40.735 39.000 0.110 0.000 1.156 100 F HN 0.635 nan 8.300 nan 0.000 0.483 101 G N 0.761 109.782 108.800 0.370 0.000 2.553 101 G HA2 0.361 4.323 3.960 0.003 0.000 0.278 101 G HA3 0.361 4.323 3.960 0.003 0.000 0.278 101 G C 0.995 176.098 174.900 0.338 0.000 1.349 101 G CA -0.208 45.054 45.100 0.270 0.000 1.037 101 G HN 0.884 nan 8.290 nan 0.000 0.508 102 G N -1.784 107.154 108.800 0.230 0.000 2.880 102 G HA2 0.491 4.453 3.960 0.003 0.000 0.209 102 G HA3 0.491 4.453 3.960 0.003 0.000 0.209 102 G C 0.905 175.876 174.900 0.119 0.000 1.157 102 G CA 0.920 46.149 45.100 0.215 0.000 0.779 102 G HN 1.960 nan 8.290 nan 0.000 0.539 103 G N -1.379 107.392 108.800 -0.048 0.000 2.719 103 G HA2 0.090 4.053 3.960 0.003 0.000 0.686 103 G HA3 0.090 4.053 3.960 0.003 0.000 0.686 103 G C -0.556 174.251 174.900 -0.156 0.000 1.201 103 G CA -0.390 44.432 45.100 -0.463 0.000 0.768 103 G HN 0.523 nan 8.290 nan 0.000 0.629 104 T N 2.363 116.869 114.554 -0.079 0.000 2.772 104 T HA 0.487 4.839 4.350 0.003 0.000 0.288 104 T C 0.300 175.036 174.700 0.060 0.000 0.994 104 T CA -0.523 61.601 62.100 0.040 0.000 0.951 104 T CB 1.423 70.375 68.868 0.139 0.000 0.933 104 T HN 0.672 nan 8.240 nan 0.000 0.447 105 K N 3.926 124.342 120.400 0.026 0.000 2.292 105 K HA 0.287 4.609 4.320 0.003 0.000 0.290 105 K C -0.749 175.901 176.600 0.084 0.000 1.083 105 K CA -1.071 55.242 56.287 0.044 0.000 0.918 105 K CB -0.367 32.131 32.500 -0.003 0.000 1.089 105 K HN 0.437 nan 8.250 nan 0.000 0.473 106 L N 4.192 125.529 121.223 0.191 0.000 2.276 106 L HA 0.420 4.762 4.340 0.003 0.000 0.286 106 L C -0.662 176.280 176.870 0.120 0.000 1.061 106 L CA 0.479 55.410 54.840 0.151 0.000 0.807 106 L CB 1.270 43.467 42.059 0.231 0.000 1.177 106 L HN 0.625 nan 8.230 nan 0.000 0.429 107 T N 4.812 119.392 114.554 0.043 0.000 2.779 107 T HA 0.509 4.861 4.350 0.003 0.000 0.280 107 T C -0.602 174.126 174.700 0.046 0.000 0.987 107 T CA -0.372 61.746 62.100 0.030 0.000 0.966 107 T CB 1.223 70.022 68.868 -0.115 0.000 0.933 107 T HN 0.334 nan 8.240 nan 0.000 0.442 108 V N 5.108 125.087 119.914 0.109 0.000 2.275 108 V HA 0.227 4.349 4.120 0.003 0.000 0.272 108 V C -0.127 176.061 176.094 0.156 0.000 1.028 108 V CA -0.974 61.384 62.300 0.096 0.000 0.810 108 V CB 0.680 32.557 31.823 0.090 0.000 1.043 108 V HN 0.683 nan 8.190 nan 0.000 0.453 109 L N 4.473 125.782 121.223 0.143 0.000 2.780 109 L HA 0.092 4.435 4.340 0.003 0.000 0.275 109 L C 1.462 178.450 176.870 0.198 0.000 1.153 109 L CA 0.929 55.913 54.840 0.241 0.000 0.993 109 L CB 0.022 42.176 42.059 0.158 0.000 1.319 109 L HN 0.705 nan 8.230 nan 0.000 0.479 110 G N 3.793 112.719 108.800 0.210 0.000 3.233 110 G HA2 0.253 4.215 3.960 0.003 0.000 0.234 110 G HA3 0.253 4.215 3.960 0.003 0.000 0.234 110 G C 0.253 175.164 174.900 0.019 0.000 1.137 110 G CA 0.231 45.379 45.100 0.079 0.000 0.763 110 G HN 0.658 nan 8.290 nan 0.000 0.549 111 Q N -0.953 118.886 119.800 0.064 0.000 2.776 111 Q HA 0.390 4.732 4.340 0.003 0.000 0.289 111 Q C -3.276 172.808 176.000 0.139 0.000 0.912 111 Q CA -1.589 54.223 55.803 0.015 0.000 0.789 111 Q CB 0.815 29.470 28.738 -0.139 0.000 1.498 111 Q HN -0.079 nan 8.270 nan 0.000 0.408 112 P HA 0.082 nan 4.420 nan 0.000 0.269 112 P C -0.940 176.510 177.300 0.250 0.000 1.217 112 P CA -0.046 63.138 63.100 0.140 0.000 0.783 112 P CB 0.447 32.193 31.700 0.077 0.000 0.898 113 K N 0.246 120.774 120.400 0.214 0.000 2.230 113 K HA 0.417 4.739 4.320 0.003 0.000 0.253 113 K C 0.287 177.018 176.600 0.219 0.000 1.008 113 K CA -0.026 56.419 56.287 0.262 0.000 0.910 113 K CB 0.251 32.842 32.500 0.151 0.000 0.994 113 K HN 0.361 nan 8.250 nan 0.000 0.495 114 S N 0.479 116.329 115.700 0.251 0.000 2.619 114 S HA 0.250 4.722 4.470 0.003 0.000 0.280 114 S C -1.071 173.578 174.600 0.081 0.000 1.150 114 S CA -0.802 57.486 58.200 0.147 0.000 0.978 114 S CB 1.169 64.461 63.200 0.152 0.000 1.041 114 S HN 0.490 nan 8.310 nan 0.000 0.485 115 S N 5.648 121.366 115.700 0.029 0.000 2.565 115 S HA 0.442 4.914 4.470 0.003 0.000 0.276 115 S C -2.254 172.361 174.600 0.025 0.000 1.326 115 S CA -0.742 57.460 58.200 0.004 0.000 1.045 115 S CB 0.507 63.709 63.200 0.003 0.000 0.918 115 S HN 0.706 nan 8.310 nan 0.000 0.505 116 P HA 0.188 nan 4.420 nan 0.000 0.272 116 P C -1.002 176.337 177.300 0.066 0.000 1.240 116 P CA -0.464 62.678 63.100 0.069 0.000 0.791 116 P CB 0.455 32.114 31.700 -0.069 0.000 0.978 117 S N 0.257 116.002 115.700 0.074 0.000 2.594 117 S HA 0.344 4.816 4.470 0.003 0.000 0.322 117 S C -0.122 174.485 174.600 0.011 0.000 1.085 117 S CA -0.614 57.607 58.200 0.035 0.000 1.116 117 S CB 0.511 63.733 63.200 0.037 0.000 0.979 117 S HN 0.153 nan 8.310 nan 0.000 0.465 118 V N 3.674 123.567 119.914 -0.035 0.000 2.439 118 V HA 0.588 4.710 4.120 0.003 0.000 0.282 118 V C 0.184 176.205 176.094 -0.121 0.000 1.039 118 V CA -0.307 61.944 62.300 -0.082 0.000 0.913 118 V CB 1.631 33.379 31.823 -0.125 0.000 0.983 118 V HN 0.835 nan 8.190 nan 0.000 0.460 119 T N 6.045 120.505 114.554 -0.156 0.000 2.921 119 T HA 0.528 4.880 4.350 0.003 0.000 0.297 119 T C -0.900 173.590 174.700 -0.349 0.000 1.013 119 T CA -0.374 61.538 62.100 -0.314 0.000 0.990 119 T CB 1.492 70.112 68.868 -0.414 0.000 1.023 119 T HN 0.447 nan 8.240 nan 0.000 0.447 120 L N 3.967 124.946 121.223 -0.407 0.000 2.356 120 L HA 0.694 5.036 4.340 0.003 0.000 0.277 120 L C -1.655 175.059 176.870 -0.259 0.000 0.996 120 L CA -0.869 53.858 54.840 -0.188 0.000 0.822 120 L CB 0.935 42.958 42.059 -0.059 0.000 1.256 120 L HN 0.633 nan 8.230 nan 0.000 0.413 121 F N 5.142 125.138 119.950 0.077 0.000 2.520 121 F HA 0.587 5.116 4.527 0.003 0.000 0.322 121 F C -1.975 173.827 175.800 0.004 0.000 1.103 121 F CA -2.096 55.928 58.000 0.040 0.000 0.926 121 F CB 1.474 40.490 39.000 0.027 0.000 1.154 121 F HN 0.331 nan 8.300 nan 0.000 0.453 122 P HA 0.247 nan 4.420 nan 0.000 0.277 122 P C -2.758 174.407 177.300 -0.225 0.000 1.271 122 P CA -1.824 61.220 63.100 -0.094 0.000 0.795 122 P CB 0.142 31.849 31.700 0.012 0.000 1.101 123 P HA 0.010 nan 4.420 nan 0.000 0.264 123 P C 0.422 177.538 177.300 -0.308 0.000 1.193 123 P CA 0.402 63.184 63.100 -0.531 0.000 0.763 123 P CB -0.026 31.088 31.700 -0.976 0.000 0.810 124 S N 1.570 117.158 115.700 -0.186 0.000 2.593 124 S HA 0.089 4.561 4.470 0.003 0.000 0.269 124 S C 1.456 176.000 174.600 -0.093 0.000 1.334 124 S CA 0.222 58.360 58.200 -0.103 0.000 1.015 124 S CB 0.254 63.403 63.200 -0.084 0.000 0.912 124 S HN 0.441 nan 8.310 nan 0.000 0.541 125 S N 1.380 117.058 115.700 -0.037 0.000 2.356 125 S HA -0.188 4.284 4.470 0.003 0.000 0.223 125 S C 1.406 175.997 174.600 -0.015 0.000 1.032 125 S CA 1.291 59.488 58.200 -0.005 0.000 1.005 125 S CB -1.009 62.202 63.200 0.018 0.000 0.867 125 S HN 0.897 nan 8.310 nan 0.000 0.449 126 E N 1.231 121.417 120.200 -0.024 0.000 2.472 126 E HA -0.054 4.298 4.350 0.003 0.000 0.200 126 E C 1.905 178.482 176.600 -0.037 0.000 1.046 126 E CA 0.730 57.115 56.400 -0.025 0.000 0.871 126 E CB -0.112 29.571 29.700 -0.027 0.000 0.806 126 E HN 0.724 nan 8.360 nan 0.000 0.533 127 E N 1.022 121.187 120.200 -0.058 0.000 2.127 127 E HA -0.031 4.321 4.350 0.003 0.000 0.191 127 E C 2.056 178.616 176.600 -0.068 0.000 0.964 127 E CA 0.012 56.366 56.400 -0.076 0.000 0.832 127 E CB 0.162 29.792 29.700 -0.117 0.000 0.790 127 E HN 0.200 nan 8.360 nan 0.000 0.465 128 L N 1.502 122.686 121.223 -0.065 0.000 2.129 128 L HA -0.204 4.138 4.340 0.003 0.000 0.212 128 L C 2.135 179.008 176.870 0.006 0.000 1.087 128 L CA 1.278 56.106 54.840 -0.019 0.000 0.757 128 L CB -0.441 41.636 42.059 0.031 0.000 0.896 128 L HN 0.144 nan 8.230 nan 0.000 0.434 129 E N -0.429 119.770 120.200 -0.000 0.000 2.333 129 E HA -0.179 4.173 4.350 0.003 0.000 0.198 129 E C 1.843 178.441 176.600 -0.004 0.000 1.007 129 E CA 1.608 58.010 56.400 0.004 0.000 0.845 129 E CB -0.287 29.413 29.700 0.000 0.000 0.766 129 E HN 0.644 nan 8.360 nan 0.000 0.507 130 T N -3.000 111.545 114.554 -0.015 0.000 3.107 130 T HA 0.086 4.438 4.350 0.003 0.000 0.249 130 T C 0.989 175.683 174.700 -0.010 0.000 1.096 130 T CA 0.584 62.673 62.100 -0.018 0.000 1.012 130 T CB -0.557 68.292 68.868 -0.031 0.000 0.977 130 T HN 0.340 nan 8.240 nan 0.000 0.527 131 N N 0.598 119.298 118.700 -0.001 0.000 2.780 131 N HA -0.145 4.597 4.740 0.003 0.000 0.248 131 N C -0.209 175.305 175.510 0.006 0.000 1.102 131 N CA 1.279 54.338 53.050 0.015 0.000 0.697 131 N CB -2.278 36.220 38.487 0.018 0.000 1.028 131 N HN 0.629 nan 8.380 nan 0.000 0.554 132 K N -1.259 119.130 120.400 -0.018 0.000 2.498 132 K HA 0.889 5.211 4.320 0.003 0.000 0.254 132 K C -1.010 175.531 176.600 -0.099 0.000 0.933 132 K CA 0.009 56.270 56.287 -0.044 0.000 0.806 132 K CB 2.362 34.829 32.500 -0.055 0.000 1.301 132 K HN 1.074 nan 8.250 nan 0.000 0.432 133 A N 1.646 124.382 122.820 -0.140 0.000 2.385 133 A HA 0.534 4.856 4.320 0.003 0.000 0.290 133 A C -0.886 176.534 177.584 -0.274 0.000 1.094 133 A CA -0.566 51.292 52.037 -0.299 0.000 0.729 133 A CB 1.075 19.793 19.000 -0.470 0.000 1.194 133 A HN 0.474 nan 8.150 nan 0.000 0.442 134 T N 3.591 117.989 114.554 -0.260 0.000 2.770 134 T HA 0.494 4.846 4.350 0.003 0.000 0.283 134 T C -0.196 174.393 174.700 -0.185 0.000 0.988 134 T CA -0.213 61.777 62.100 -0.184 0.000 0.957 134 T CB 0.634 69.435 68.868 -0.111 0.000 0.930 134 T HN 0.496 nan 8.240 nan 0.000 0.443 135 L N 3.791 124.897 121.223 -0.194 0.000 2.276 135 L HA 0.531 4.873 4.340 0.003 0.000 0.286 135 L C -0.422 176.526 176.870 0.131 0.000 1.061 135 L CA -0.812 53.968 54.840 -0.099 0.000 0.807 135 L CB 1.227 43.173 42.059 -0.188 0.000 1.177 135 L HN 0.364 nan 8.230 nan 0.000 0.429 136 V N 2.837 122.920 119.914 0.282 0.000 2.417 136 V HA 0.255 4.377 4.120 0.003 0.000 0.291 136 V C -0.318 176.018 176.094 0.402 0.000 1.024 136 V CA -0.599 61.910 62.300 0.349 0.000 0.861 136 V CB 1.844 33.857 31.823 0.316 0.000 0.985 136 V HN 0.839 nan 8.190 nan 0.000 0.436 137 c N 4.444 123.229 118.600 0.309 0.000 2.291 137 c HA 0.607 5.179 4.570 0.003 0.000 0.322 137 c C 0.621 174.732 174.090 0.036 0.000 1.205 137 c CA -0.063 56.336 56.329 0.117 0.000 1.495 137 c CB 0.168 42.635 42.510 -0.071 0.000 2.127 137 c HN 0.957 nan 8.230 nan 0.000 0.452 138 T N 6.640 121.231 114.554 0.061 0.000 2.744 138 T HA 0.591 4.943 4.350 0.003 0.000 0.291 138 T C -0.462 174.267 174.700 0.048 0.000 0.957 138 T CA 0.158 62.310 62.100 0.087 0.000 1.002 138 T CB 0.135 69.138 68.868 0.226 0.000 0.919 138 T HN 0.583 nan 8.240 nan 0.000 0.468 139 I N 4.013 124.636 120.570 0.089 0.000 2.468 139 I HA 0.382 4.554 4.170 0.003 0.000 0.284 139 I C 0.455 176.749 176.117 0.295 0.000 1.038 139 I CA -0.635 60.747 61.300 0.137 0.000 1.083 139 I CB 1.969 40.013 38.000 0.073 0.000 1.223 139 I HN 0.624 nan 8.210 nan 0.000 0.443 140 T N -0.456 114.239 114.554 0.236 0.000 2.858 140 T HA 0.427 4.779 4.350 0.003 0.000 0.285 140 T C -0.048 174.741 174.700 0.147 0.000 1.052 140 T CA -0.619 61.579 62.100 0.163 0.000 1.009 140 T CB 1.706 70.618 68.868 0.073 0.000 1.241 140 T HN 0.578 nan 8.240 nan 0.000 0.542 141 D N 0.266 120.661 120.400 -0.008 0.000 2.811 141 D HA -0.136 4.506 4.640 0.003 0.000 0.231 141 D C -0.350 175.980 176.300 0.049 0.000 1.157 141 D CA 0.993 54.984 54.000 -0.014 0.000 0.716 141 D CB -1.602 39.209 40.800 0.018 0.000 1.077 141 D HN 0.608 nan 8.370 nan 0.000 0.428 142 F N -0.865 119.110 119.950 0.041 0.000 2.432 142 F HA 0.707 5.236 4.527 0.003 0.000 0.329 142 F C -0.388 175.538 175.800 0.210 0.000 1.076 142 F CA -1.414 56.548 58.000 -0.064 0.000 1.018 142 F CB 1.181 39.972 39.000 -0.349 0.000 1.201 142 F HN -0.101 nan 8.300 nan 0.000 0.489 143 Y N 2.628 123.064 120.300 0.227 0.000 2.390 143 Y HA 0.463 5.015 4.550 0.003 0.000 0.324 143 Y C -3.017 173.109 175.900 0.377 0.000 1.151 143 Y CA -2.885 55.393 58.100 0.298 0.000 1.053 143 Y CB 2.115 40.692 38.460 0.196 0.000 1.277 143 Y HN 0.469 nan 8.280 nan 0.000 0.432 144 P HA 0.151 nan 4.420 nan 0.000 0.269 144 P C 0.208 177.541 177.300 0.055 0.000 1.215 144 P CA 0.207 63.069 63.100 -0.396 0.000 0.780 144 P CB 0.785 32.253 31.700 -0.387 0.000 0.898 145 G N 1.102 109.689 108.800 -0.355 0.000 3.213 145 G HA2 0.377 4.339 3.960 0.003 0.000 0.263 145 G HA3 0.377 4.339 3.960 0.003 0.000 0.263 145 G C -0.635 174.165 174.900 -0.168 0.000 0.829 145 G CA -0.059 44.643 45.100 -0.663 0.000 1.983 145 G HN 0.370 nan 8.290 nan 0.000 0.616 146 V N 1.236 121.229 119.914 0.132 0.000 2.653 146 V HA 0.461 4.583 4.120 0.003 0.000 0.298 146 V C -0.224 175.873 176.094 0.005 0.000 1.097 146 V CA -0.663 61.657 62.300 0.033 0.000 0.908 146 V CB 1.947 33.736 31.823 -0.056 0.000 1.024 146 V HN 0.519 nan 8.190 nan 0.000 0.435 147 V N 1.953 121.812 119.914 -0.092 0.000 3.141 147 V HA 0.901 5.023 4.120 0.003 0.000 0.312 147 V C -0.446 175.575 176.094 -0.121 0.000 1.157 147 V CA -0.656 61.531 62.300 -0.189 0.000 1.041 147 V CB 2.501 34.038 31.823 -0.477 0.000 1.071 147 V HN 0.662 nan 8.190 nan 0.000 0.441 148 T N 1.251 115.730 114.554 -0.125 0.000 2.879 148 T HA 0.676 5.028 4.350 0.003 0.000 0.290 148 T C -0.850 173.781 174.700 -0.116 0.000 0.993 148 T CA -0.323 61.725 62.100 -0.086 0.000 0.975 148 T CB 1.493 70.323 68.868 -0.065 0.000 0.981 148 T HN 0.805 nan 8.240 nan 0.000 0.439 149 V N 3.302 123.159 119.914 -0.094 0.000 2.459 149 V HA 0.639 4.761 4.120 0.003 0.000 0.295 149 V C -0.667 175.366 176.094 -0.102 0.000 1.029 149 V CA -0.812 61.401 62.300 -0.146 0.000 0.874 149 V CB 1.925 33.674 31.823 -0.123 0.000 0.985 149 V HN 0.776 nan 8.190 nan 0.000 0.438 150 D N 2.440 122.732 120.400 -0.181 0.000 2.863 150 D HA 0.470 5.112 4.640 0.003 0.000 0.245 150 D C -1.205 174.998 176.300 -0.161 0.000 1.211 150 D CA -0.170 53.781 54.000 -0.081 0.000 0.888 150 D CB 1.812 42.583 40.800 -0.048 0.000 1.483 150 D HN 0.462 nan 8.370 nan 0.000 0.533 151 W N 1.718 123.021 121.300 0.006 0.000 2.449 151 W HA 0.495 5.157 4.660 0.003 0.000 0.331 151 W C 0.254 176.776 176.519 0.004 0.000 1.119 151 W CA -0.618 56.740 57.345 0.021 0.000 1.240 151 W CB 1.326 30.813 29.460 0.045 0.000 1.251 151 W HN -0.038 nan 8.180 nan 0.000 0.576 152 K N 2.289 122.853 120.400 0.275 0.000 2.640 152 K HA 0.406 4.728 4.320 0.003 0.000 0.245 152 K C -1.468 175.184 176.600 0.088 0.000 0.962 152 K CA -0.742 55.617 56.287 0.120 0.000 0.896 152 K CB 2.236 34.762 32.500 0.042 0.000 1.147 152 K HN 0.244 nan 8.250 nan 0.000 0.445 153 V N 3.714 123.614 119.914 -0.023 0.000 2.394 153 V HA 0.163 4.285 4.120 0.003 0.000 0.282 153 V C 0.002 175.924 176.094 -0.287 0.000 1.031 153 V CA 0.070 62.206 62.300 -0.273 0.000 0.881 153 V CB 1.035 32.650 31.823 -0.347 0.000 0.982 153 V HN 0.878 nan 8.190 nan 0.000 0.451 154 D N 4.975 125.180 120.400 -0.325 0.000 2.782 154 D HA -0.229 4.413 4.640 0.003 0.000 0.231 154 D C 1.188 177.432 176.300 -0.093 0.000 1.163 154 D CA 1.723 55.617 54.000 -0.177 0.000 0.680 154 D CB -1.007 39.734 40.800 -0.097 0.000 1.062 154 D HN 1.517 nan 8.370 nan 0.000 0.425 155 G N -1.095 107.661 108.800 -0.074 0.000 2.195 155 G HA2 -0.270 3.692 3.960 0.003 0.000 0.246 155 G HA3 -0.270 3.692 3.960 0.003 0.000 0.246 155 G C 0.392 175.275 174.900 -0.029 0.000 0.984 155 G CA 0.811 45.887 45.100 -0.039 0.000 0.633 155 G HN 0.897 nan 8.290 nan 0.000 0.525 156 T N 1.228 115.760 114.554 -0.037 0.000 2.770 156 T HA 0.649 5.001 4.350 0.003 0.000 0.283 156 T C -2.522 172.176 174.700 -0.004 0.000 0.988 156 T CA -1.589 60.499 62.100 -0.019 0.000 0.957 156 T CB 2.058 70.915 68.868 -0.019 0.000 0.930 156 T HN 0.013 nan 8.240 nan 0.000 0.443 157 P HA 0.054 nan 4.420 nan 0.000 0.263 157 P C -0.830 176.496 177.300 0.043 0.000 1.168 157 P CA -0.124 62.999 63.100 0.038 0.000 0.759 157 P CB 0.315 32.033 31.700 0.030 0.000 0.782 158 V N 3.150 123.113 119.914 0.082 0.000 2.350 158 V HA 0.226 4.348 4.120 0.003 0.000 0.276 158 V C 0.968 177.110 176.094 0.079 0.000 1.028 158 V CA 0.119 62.460 62.300 0.068 0.000 0.860 158 V CB 1.082 32.951 31.823 0.076 0.000 0.990 158 V HN 0.464 nan 8.190 nan 0.000 0.453 159 T N 5.214 119.798 114.554 0.050 0.000 3.256 159 T HA 0.350 4.702 4.350 0.003 0.000 0.249 159 T C -0.341 174.383 174.700 0.040 0.000 0.975 159 T CA 0.083 62.214 62.100 0.051 0.000 1.011 159 T CB -0.565 68.328 68.868 0.042 0.000 1.127 159 T HN 0.828 nan 8.240 nan 0.000 0.543 160 Q N -0.826 118.994 119.800 0.033 0.000 2.872 160 Q HA 0.404 4.746 4.340 0.003 0.000 0.221 160 Q C 0.141 176.138 176.000 -0.005 0.000 0.998 160 Q CA 0.349 56.164 55.803 0.020 0.000 1.078 160 Q CB 0.395 29.146 28.738 0.021 0.000 1.890 160 Q HN 0.380 nan 8.270 nan 0.000 0.512 161 G N 2.255 111.049 108.800 -0.010 0.000 2.195 161 G HA2 -0.223 3.739 3.960 0.003 0.000 0.224 161 G HA3 -0.223 3.739 3.960 0.003 0.000 0.224 161 G C -0.025 174.834 174.900 -0.069 0.000 0.990 161 G CA 0.229 45.307 45.100 -0.038 0.000 0.639 161 G HN 0.665 nan 8.290 nan 0.000 0.514 162 M N -0.014 119.555 119.600 -0.052 0.000 2.144 162 M HA 0.857 5.339 4.480 0.003 0.000 0.356 162 M C -0.612 175.735 176.300 0.079 0.000 1.217 162 M CA -0.446 54.830 55.300 -0.040 0.000 1.087 162 M CB 1.727 34.342 32.600 0.026 0.000 1.609 162 M HN -0.100 nan 8.290 nan 0.000 0.467 163 E N 2.715 122.996 120.200 0.135 0.000 2.199 163 E HA 0.497 4.849 4.350 0.003 0.000 0.265 163 E C -1.357 175.383 176.600 0.234 0.000 0.882 163 E CA -0.293 56.217 56.400 0.183 0.000 0.759 163 E CB 2.474 32.286 29.700 0.187 0.000 1.148 163 E HN 0.789 nan 8.360 nan 0.000 0.412 164 T N 2.379 117.045 114.554 0.187 0.000 2.812 164 T HA 0.299 4.651 4.350 0.003 0.000 0.282 164 T C 0.002 174.791 174.700 0.148 0.000 0.990 164 T CA -0.422 61.773 62.100 0.158 0.000 0.960 164 T CB 1.375 70.324 68.868 0.136 0.000 0.948 164 T HN 0.219 nan 8.240 nan 0.000 0.438 165 T N 3.965 118.604 114.554 0.141 0.000 2.900 165 T HA 0.126 4.478 4.350 0.003 0.000 0.307 165 T C 0.414 175.200 174.700 0.144 0.000 1.065 165 T CA -0.332 61.857 62.100 0.149 0.000 1.105 165 T CB 0.452 69.403 68.868 0.139 0.000 0.979 165 T HN 0.373 nan 8.240 nan 0.000 0.544 166 Q N 2.344 122.231 119.800 0.145 0.000 2.293 166 Q HA 0.250 4.592 4.340 0.003 0.000 0.251 166 Q C -2.160 173.946 176.000 0.177 0.000 0.930 166 Q CA -1.961 53.933 55.803 0.151 0.000 0.893 166 Q CB 0.901 29.725 28.738 0.143 0.000 1.215 166 Q HN 0.388 nan 8.270 nan 0.000 0.425 167 P HA -0.030 nan 4.420 nan 0.000 0.264 167 P C -0.672 176.789 177.300 0.268 0.000 1.193 167 P CA 0.268 63.545 63.100 0.295 0.000 0.763 167 P CB 0.598 32.499 31.700 0.335 0.000 0.810 168 S N 2.469 118.288 115.700 0.198 0.000 2.501 168 S HA 0.359 4.831 4.470 0.003 0.000 0.301 168 S C -0.382 174.185 174.600 -0.055 0.000 1.096 168 S CA -0.872 57.376 58.200 0.081 0.000 1.063 168 S CB 0.567 63.790 63.200 0.039 0.000 1.042 168 S HN 0.216 nan 8.310 nan 0.000 0.494 169 K N 3.114 123.397 120.400 -0.195 0.000 2.339 169 K HA 0.209 4.531 4.320 0.003 0.000 0.286 169 K C 0.332 176.751 176.600 -0.301 0.000 1.050 169 K CA -0.151 55.853 56.287 -0.473 0.000 0.956 169 K CB 0.513 32.751 32.500 -0.436 0.000 0.990 169 K HN 0.660 nan 8.250 nan 0.000 0.475 170 Q N 0.688 120.286 119.800 -0.337 0.000 2.316 170 Q HA 0.106 4.448 4.340 0.003 0.000 0.215 170 Q C 0.889 176.768 176.000 -0.202 0.000 1.020 170 Q CA -0.461 55.214 55.803 -0.212 0.000 0.970 170 Q CB 0.855 29.479 28.738 -0.190 0.000 1.187 170 Q HN 0.541 nan 8.270 nan 0.000 0.546 171 S N 1.097 116.711 115.700 -0.143 0.000 2.423 171 S HA -0.120 4.352 4.470 0.003 0.000 0.231 171 S C 1.351 175.871 174.600 -0.133 0.000 1.014 171 S CA 1.216 59.342 58.200 -0.123 0.000 0.965 171 S CB -0.228 62.920 63.200 -0.087 0.000 0.785 171 S HN 0.643 nan 8.310 nan 0.000 0.495 172 N N 1.434 120.048 118.700 -0.144 0.000 2.515 172 N HA -0.013 4.729 4.740 0.003 0.000 0.185 172 N C 0.205 175.593 175.510 -0.204 0.000 1.109 172 N CA 0.523 53.485 53.050 -0.147 0.000 0.903 172 N CB -0.779 37.634 38.487 -0.122 0.000 0.969 172 N HN 0.439 nan 8.380 nan 0.000 0.450 173 N N -1.450 117.097 118.700 -0.256 0.000 3.003 173 N HA -0.142 4.600 4.740 0.003 0.000 0.237 173 N C -1.007 174.250 175.510 -0.422 0.000 0.969 173 N CA 0.508 53.358 53.050 -0.333 0.000 0.941 173 N CB -0.733 37.585 38.487 -0.281 0.000 1.098 173 N HN 0.444 nan 8.380 nan 0.000 0.563 174 K N -0.241 119.947 120.400 -0.354 0.000 2.177 174 K HA 0.556 4.878 4.320 0.003 0.000 0.238 174 K C -0.678 175.667 176.600 -0.424 0.000 1.015 174 K CA -0.269 55.890 56.287 -0.213 0.000 0.922 174 K CB 0.632 33.055 32.500 -0.128 0.000 1.127 174 K HN -0.011 nan 8.250 nan 0.000 0.469 175 Y N 0.123 120.130 120.300 -0.488 0.000 2.598 175 Y HA 0.495 5.047 4.550 0.003 0.000 0.340 175 Y C -0.072 175.289 175.900 -0.898 0.000 1.038 175 Y CA -1.173 56.532 58.100 -0.658 0.000 1.100 175 Y CB 1.534 39.558 38.460 -0.727 0.000 1.281 175 Y HN 0.438 nan 8.280 nan 0.000 0.488 176 M N 0.943 120.377 119.600 -0.277 0.000 2.593 176 M HA 1.026 5.508 4.480 0.003 0.000 0.290 176 M C -1.321 175.104 176.300 0.208 0.000 1.244 176 M CA -0.883 54.415 55.300 -0.004 0.000 0.857 176 M CB 2.930 35.535 32.600 0.009 0.000 1.738 176 M HN 0.614 nan 8.290 nan 0.000 0.461 177 A N 0.796 123.800 122.820 0.307 0.000 2.610 177 A HA 0.953 5.275 4.320 0.003 0.000 0.291 177 A C -1.299 176.360 177.584 0.126 0.000 1.086 177 A CA -0.404 51.775 52.037 0.236 0.000 0.677 177 A CB 1.652 20.833 19.000 0.301 0.000 1.278 177 A HN 1.233 nan 8.150 nan 0.000 0.414 178 S N -0.300 115.425 115.700 0.040 0.000 2.536 178 S HA 0.781 5.253 4.470 0.003 0.000 0.271 178 S C -0.773 173.710 174.600 -0.194 0.000 1.134 178 S CA -0.430 57.708 58.200 -0.104 0.000 0.897 178 S CB 1.612 64.685 63.200 -0.212 0.000 1.094 178 S HN 1.378 nan 8.310 nan 0.000 0.473 179 S N 1.176 116.778 115.700 -0.163 0.000 2.472 179 S HA 0.744 5.216 4.470 0.003 0.000 0.303 179 S C -1.722 172.883 174.600 0.008 0.000 1.099 179 S CA -0.490 57.742 58.200 0.053 0.000 1.077 179 S CB 0.288 63.685 63.200 0.329 0.000 1.031 179 S HN 0.582 nan 8.310 nan 0.000 0.487 180 Y N 2.825 123.269 120.300 0.240 0.000 2.429 180 Y HA 0.554 5.105 4.550 0.003 0.000 0.342 180 Y C -0.038 175.717 175.900 -0.241 0.000 1.004 180 Y CA -0.925 57.209 58.100 0.057 0.000 1.075 180 Y CB 1.274 39.742 38.460 0.012 0.000 1.214 180 Y HN 0.396 nan 8.280 nan 0.000 0.455 181 L N 4.377 125.357 121.223 -0.405 0.000 2.318 181 L HA 0.436 4.778 4.340 0.003 0.000 0.277 181 L C -0.535 176.143 176.870 -0.320 0.000 1.008 181 L CA -0.474 53.953 54.840 -0.689 0.000 0.846 181 L CB 0.900 42.091 42.059 -1.446 0.000 1.220 181 L HN 0.853 nan 8.230 nan 0.000 0.423 182 T N 3.308 117.751 114.554 -0.186 0.000 2.767 182 T HA 0.627 4.979 4.350 0.003 0.000 0.288 182 T C -0.064 174.587 174.700 -0.081 0.000 0.963 182 T CA -0.526 61.501 62.100 -0.123 0.000 1.019 182 T CB 1.343 70.157 68.868 -0.090 0.000 0.923 182 T HN 0.484 nan 8.240 nan 0.000 0.468 183 L N 2.395 123.584 121.223 -0.058 0.000 2.293 183 L HA 0.762 5.105 4.340 0.003 0.000 0.264 183 L C 0.702 177.588 176.870 0.027 0.000 1.029 183 L CA -1.383 53.474 54.840 0.027 0.000 0.897 183 L CB 2.018 44.147 42.059 0.116 0.000 1.497 183 L HN 0.881 nan 8.230 nan 0.000 0.495 184 T N -2.693 111.912 114.554 0.086 0.000 2.855 184 T HA 0.498 4.850 4.350 0.003 0.000 0.281 184 T C 0.814 175.587 174.700 0.123 0.000 1.007 184 T CA -0.145 61.999 62.100 0.074 0.000 1.009 184 T CB 1.781 70.689 68.868 0.066 0.000 0.983 184 T HN 0.653 nan 8.240 nan 0.000 0.455 185 A N 2.441 125.315 122.820 0.091 0.000 2.067 185 A HA -0.214 4.108 4.320 0.003 0.000 0.224 185 A C 2.465 180.177 177.584 0.212 0.000 1.172 185 A CA 1.918 54.041 52.037 0.143 0.000 0.662 185 A CB -0.798 18.256 19.000 0.091 0.000 0.814 185 A HN 0.937 nan 8.150 nan 0.000 0.468 186 R N -1.093 119.494 120.500 0.146 0.000 2.070 186 R HA -0.009 4.333 4.340 0.003 0.000 0.227 186 R C 2.642 179.017 176.300 0.125 0.000 1.147 186 R CA 1.260 57.425 56.100 0.108 0.000 0.924 186 R CB -0.552 29.790 30.300 0.070 0.000 0.827 186 R HN 0.488 nan 8.270 nan 0.000 0.431 187 A N 1.202 124.120 122.820 0.163 0.000 1.948 187 A HA -0.243 4.079 4.320 0.003 0.000 0.220 187 A C 1.966 179.769 177.584 0.364 0.000 1.177 187 A CA 1.541 53.708 52.037 0.217 0.000 0.636 187 A CB -1.178 17.979 19.000 0.260 0.000 0.815 187 A HN 0.741 nan 8.150 nan 0.000 0.449 188 W N 1.135 122.541 121.300 0.176 0.000 2.332 188 W HA -0.212 4.449 4.660 0.002 0.000 0.321 188 W C 1.715 178.360 176.519 0.210 0.000 1.219 188 W CA 1.944 59.401 57.345 0.187 0.000 1.277 188 W CB -0.172 29.307 29.460 0.031 0.000 1.161 188 W HN 0.456 nan 8.180 nan 0.000 0.476 189 E N 0.412 120.553 120.200 -0.100 0.000 2.150 189 E HA -0.203 4.149 4.350 0.003 0.000 0.193 189 E C 2.495 178.996 176.600 -0.165 0.000 0.985 189 E CA 2.047 58.313 56.400 -0.224 0.000 0.814 189 E CB -1.057 28.600 29.700 -0.072 0.000 0.752 189 E HN 0.505 nan 8.360 nan 0.000 0.466 190 R N 1.635 122.058 120.500 -0.128 0.000 2.148 190 R HA -0.067 4.275 4.340 0.003 0.000 0.227 190 R C 0.904 177.006 176.300 -0.329 0.000 1.103 190 R CA 1.454 57.408 56.100 -0.244 0.000 0.983 190 R CB -1.147 28.964 30.300 -0.315 0.000 0.874 190 R HN 0.372 nan 8.270 nan 0.000 0.451 191 H N -2.470 116.576 119.070 -0.041 0.000 2.517 191 H HA 0.498 5.056 4.556 0.003 0.000 0.346 191 H C 0.934 176.165 175.328 -0.161 0.000 1.222 191 H CA -0.101 55.881 56.048 -0.111 0.000 1.314 191 H CB 2.233 31.880 29.762 -0.191 0.000 1.609 191 H HN 0.142 nan 8.280 nan 0.000 0.571 192 S N -0.421 115.244 115.700 -0.057 0.000 2.655 192 S HA 0.076 4.548 4.470 0.003 0.000 0.231 192 S C 0.305 174.864 174.600 -0.068 0.000 1.044 192 S CA 0.403 58.559 58.200 -0.072 0.000 0.910 192 S CB 0.134 63.303 63.200 -0.051 0.000 0.833 192 S HN 0.664 nan 8.310 nan 0.000 0.581 193 S N 0.507 116.097 115.700 -0.183 0.000 2.513 193 S HA 0.738 5.210 4.470 0.003 0.000 0.299 193 S C -1.542 172.900 174.600 -0.262 0.000 1.087 193 S CA -0.592 57.561 58.200 -0.078 0.000 1.012 193 S CB 1.013 64.197 63.200 -0.026 0.000 1.044 193 S HN 0.287 nan 8.310 nan 0.000 0.485 194 Y N 0.888 121.286 120.300 0.164 0.000 2.429 194 Y HA 0.751 5.303 4.550 0.003 0.000 0.342 194 Y C 0.516 176.537 175.900 0.201 0.000 1.004 194 Y CA -0.788 57.454 58.100 0.236 0.000 1.075 194 Y CB 2.378 41.051 38.460 0.356 0.000 1.214 194 Y HN 0.761 nan 8.280 nan 0.000 0.455 195 S N 1.390 117.287 115.700 0.328 0.000 2.547 195 S HA 0.526 4.998 4.470 0.003 0.000 0.281 195 S C -1.621 172.954 174.600 -0.042 0.000 1.118 195 S CA -0.587 57.686 58.200 0.122 0.000 0.947 195 S CB 0.936 64.157 63.200 0.035 0.000 1.053 195 S HN 0.829 nan 8.310 nan 0.000 0.482 196 c N 4.216 122.616 118.600 -0.333 0.000 2.281 196 c HA 0.890 5.462 4.570 0.003 0.000 0.323 196 c C 0.071 173.882 174.090 -0.464 0.000 1.270 196 c CA 0.088 55.922 56.329 -0.824 0.000 1.559 196 c CB -0.348 41.584 42.510 -0.963 0.000 2.239 196 c HN 0.968 nan 8.230 nan 0.000 0.488 197 Q N 4.279 123.831 119.800 -0.413 0.000 2.331 197 Q HA 0.704 5.046 4.340 0.003 0.000 0.267 197 Q C -1.342 174.499 176.000 -0.264 0.000 1.006 197 Q CA -0.440 55.203 55.803 -0.265 0.000 0.818 197 Q CB 1.780 30.412 28.738 -0.177 0.000 1.276 197 Q HN 0.906 nan 8.270 nan 0.000 0.450 198 V N 2.506 122.277 119.914 -0.238 0.000 2.409 198 V HA 0.621 4.743 4.120 0.003 0.000 0.291 198 V C -0.060 175.925 176.094 -0.181 0.000 1.020 198 V CA -0.607 61.562 62.300 -0.219 0.000 0.848 198 V CB 1.745 33.425 31.823 -0.238 0.000 0.990 198 V HN 0.934 nan 8.190 nan 0.000 0.430 199 T N 4.742 119.210 114.554 -0.143 0.000 2.771 199 T HA 0.448 4.800 4.350 0.003 0.000 0.281 199 T C -0.611 174.059 174.700 -0.049 0.000 0.982 199 T CA -0.244 61.796 62.100 -0.100 0.000 0.978 199 T CB 0.343 69.157 68.868 -0.090 0.000 0.930 199 T HN 0.738 nan 8.240 nan 0.000 0.447 200 H N 2.821 121.844 119.070 -0.078 0.000 2.840 200 H HA 0.145 4.704 4.556 0.004 0.000 0.340 200 H C -0.394 174.956 175.328 0.036 0.000 1.004 200 H CA -0.425 55.595 56.048 -0.046 0.000 1.288 200 H CB 1.038 30.785 29.762 -0.024 0.000 1.607 200 H HN 0.529 nan 8.280 nan 0.000 0.522 201 E N 3.482 123.289 120.200 -0.655 0.000 2.038 201 E HA -0.232 4.120 4.350 0.003 0.000 0.181 201 E C 1.131 177.648 176.600 -0.138 0.000 1.383 201 E CA 1.410 57.561 56.400 -0.415 0.000 0.677 201 E CB -1.500 27.932 29.700 -0.448 0.000 1.051 201 E HN 1.124 nan 8.360 nan 0.000 0.317 202 G N 0.308 109.061 108.800 -0.079 0.000 2.267 202 G HA2 -0.369 3.593 3.960 0.003 0.000 0.257 202 G HA3 -0.369 3.593 3.960 0.003 0.000 0.257 202 G C 0.150 175.086 174.900 0.060 0.000 0.998 202 G CA 0.725 45.817 45.100 -0.014 0.000 0.620 202 G HN 0.789 nan 8.290 nan 0.000 0.529 203 H N 1.085 120.134 119.070 -0.035 0.000 2.499 203 H HA 0.768 5.326 4.556 0.003 0.000 0.340 203 H C -0.805 174.514 175.328 -0.015 0.000 1.148 203 H CA 0.425 56.466 56.048 -0.012 0.000 1.215 203 H CB 1.483 31.251 29.762 0.010 0.000 1.529 203 H HN 0.059 nan 8.280 nan 0.000 0.510 204 T N 4.077 118.404 114.554 -0.379 0.000 2.807 204 T HA 0.394 4.746 4.350 0.003 0.000 0.279 204 T C -0.173 174.246 174.700 -0.468 0.000 0.993 204 T CA -0.719 61.166 62.100 -0.359 0.000 0.970 204 T CB 1.206 69.964 68.868 -0.184 0.000 0.950 204 T HN 0.619 nan 8.240 nan 0.000 0.441 205 V N 1.320 121.008 119.914 -0.377 0.000 2.540 205 V HA 0.701 4.823 4.120 0.003 0.000 0.302 205 V C -0.706 175.268 176.094 -0.201 0.000 1.035 205 V CA -0.698 61.437 62.300 -0.274 0.000 0.873 205 V CB 1.730 33.420 31.823 -0.221 0.000 0.992 205 V HN 0.952 nan 8.190 nan 0.000 0.428 206 E N 3.849 123.955 120.200 -0.157 0.000 2.155 206 E HA 0.487 4.839 4.350 0.003 0.000 0.264 206 E C -1.252 175.278 176.600 -0.115 0.000 0.886 206 E CA -0.956 55.360 56.400 -0.140 0.000 0.752 206 E CB 1.436 31.071 29.700 -0.109 0.000 1.133 206 E HN 0.658 nan 8.360 nan 0.000 0.414 207 K N 1.906 122.222 120.400 -0.139 0.000 2.263 207 K HA 0.377 4.699 4.320 0.003 0.000 0.272 207 K C -1.216 175.345 176.600 -0.064 0.000 1.033 207 K CA -0.457 55.765 56.287 -0.108 0.000 0.884 207 K CB 1.715 34.129 32.500 -0.144 0.000 1.107 207 K HN 0.265 nan 8.250 nan 0.000 0.460 208 S N 2.923 118.613 115.700 -0.016 0.000 2.472 208 S HA 0.477 4.949 4.470 0.003 0.000 0.303 208 S C -1.015 173.638 174.600 0.088 0.000 1.099 208 S CA -0.888 57.339 58.200 0.045 0.000 1.077 208 S CB 1.105 64.324 63.200 0.031 0.000 1.031 208 S HN 0.410 nan 8.310 nan 0.000 0.487 209 L N 3.724 125.053 121.223 0.177 0.000 2.322 209 L HA 0.631 4.973 4.340 0.003 0.000 0.281 209 L C -0.318 176.708 176.870 0.261 0.000 1.014 209 L CA -0.336 54.641 54.840 0.229 0.000 0.815 209 L CB 1.531 43.768 42.059 0.296 0.000 1.247 209 L HN 0.779 nan 8.230 nan 0.000 0.421 210 S N 5.676 121.493 115.700 0.195 0.000 2.475 210 S HA 0.396 4.868 4.470 0.003 0.000 0.249 210 S C 0.229 174.917 174.600 0.146 0.000 1.298 210 S CA -0.789 57.501 58.200 0.150 0.000 1.125 210 S CB 0.673 63.925 63.200 0.087 0.000 1.054 210 S HN 0.853 nan 8.310 nan 0.000 0.484 211 R N 0.000 120.602 120.500 0.171 0.000 2.786 211 R HA 0.000 4.342 4.340 0.003 0.000 0.208 211 R CA 0.000 56.117 56.100 0.028 0.000 0.921 211 R CB 0.000 30.138 30.300 -0.270 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535