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 1q0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.434 174.700 -0.444 0.000 1.109 1 T CA 0.000 61.923 62.100 -0.294 0.000 1.349 1 T CB 0.000 68.641 68.868 -0.378 0.000 0.612 2 V N 2.164 121.821 119.914 -0.428 0.000 2.385 2 V HA 0.678 5.044 4.120 0.409 0.000 0.269 2 V C 0.603 176.289 176.094 -0.680 0.000 1.043 2 V CA -0.527 61.449 62.300 -0.540 0.000 0.906 2 V CB 0.734 32.255 31.823 -0.503 0.000 0.995 2 V HN 1.094 nan 8.190 nan 0.000 0.467 3 A N 5.270 127.686 122.820 -0.673 0.000 2.301 3 A HA 0.751 5.317 4.320 0.409 0.000 0.312 3 A C -1.036 176.263 177.584 -0.476 0.000 1.182 3 A CA -0.360 51.382 52.037 -0.493 0.000 0.826 3 A CB 0.316 19.129 19.000 -0.310 0.000 1.134 3 A HN 0.721 nan 8.150 nan 0.000 0.501 4 Y N 1.910 122.166 120.300 -0.073 0.000 2.342 4 Y HA 0.517 5.311 4.550 0.407 0.000 0.338 4 Y C 0.022 175.923 175.900 0.002 0.000 0.965 4 Y CA -0.251 57.824 58.100 -0.041 0.000 1.159 4 Y CB 1.229 39.653 38.460 -0.060 0.000 1.157 4 Y HN 0.462 nan 8.280 nan 0.000 0.486 5 I N 3.397 124.043 120.570 0.127 0.000 2.406 5 I HA 0.594 5.010 4.170 0.409 0.000 0.290 5 I C -0.140 176.032 176.117 0.093 0.000 0.999 5 I CA -0.943 60.416 61.300 0.097 0.000 1.124 5 I CB 1.542 39.582 38.000 0.067 0.000 1.289 5 I HN 0.654 nan 8.210 nan 0.000 0.441 6 A N 7.746 130.606 122.820 0.067 0.000 2.327 6 A HA 0.782 5.348 4.320 0.409 0.000 0.283 6 A C -0.443 177.174 177.584 0.055 0.000 1.127 6 A CA -0.306 51.763 52.037 0.054 0.000 0.810 6 A CB 0.384 19.380 19.000 -0.007 0.000 1.066 6 A HN 0.684 nan 8.150 nan 0.000 0.492 7 I N 1.745 122.352 120.570 0.062 0.000 2.433 7 I HA 0.592 5.008 4.170 0.409 0.000 0.292 7 I C 0.575 176.710 176.117 0.028 0.000 1.001 7 I CA -0.343 60.977 61.300 0.033 0.000 1.119 7 I CB 2.290 40.295 38.000 0.008 0.000 1.289 7 I HN 0.722 nan 8.210 nan 0.000 0.438 8 G N 2.764 111.580 108.800 0.027 0.000 2.612 8 G HA2 0.645 4.850 3.960 0.409 0.000 0.298 8 G HA3 0.645 4.850 3.960 0.409 0.000 0.298 8 G C -1.612 173.332 174.900 0.072 0.000 1.336 8 G CA -0.516 44.624 45.100 0.066 0.000 0.953 8 G HN 0.488 nan 8.290 nan 0.000 0.482 9 S N -0.114 115.616 115.700 0.050 0.000 2.566 9 S HA 0.491 5.206 4.470 0.409 0.000 0.273 9 S C -0.416 174.032 174.600 -0.252 0.000 1.157 9 S CA -0.636 57.507 58.200 -0.095 0.000 0.938 9 S CB 1.290 64.377 63.200 -0.188 0.000 1.087 9 S HN 1.007 nan 8.310 nan 0.000 0.474 10 N N 4.557 123.025 118.700 -0.386 0.000 2.167 10 N HA 0.267 5.252 4.740 0.409 0.000 0.234 10 N C -0.800 174.562 175.510 -0.248 0.000 1.312 10 N CA -0.144 52.622 53.050 -0.474 0.000 0.861 10 N CB -0.088 37.776 38.487 -1.038 0.000 1.217 10 N HN 0.498 nan 8.380 nan 0.000 0.504 11 L N -0.068 121.057 121.223 -0.163 0.000 2.350 11 L HA 0.727 5.312 4.340 0.409 0.000 0.260 11 L C 0.012 176.842 176.870 -0.067 0.000 1.015 11 L CA -1.037 53.748 54.840 -0.093 0.000 0.821 11 L CB 2.063 44.079 42.059 -0.072 0.000 1.370 11 L HN 0.051 nan 8.230 nan 0.000 0.416 12 A N 2.139 124.936 122.820 -0.039 0.000 2.610 12 A HA -0.098 4.467 4.320 0.409 0.000 0.299 12 A C 0.463 178.029 177.584 -0.030 0.000 1.487 12 A CA 0.706 52.726 52.037 -0.028 0.000 0.743 12 A CB -2.118 16.864 19.000 -0.030 0.000 1.070 12 A HN 1.825 nan 8.150 nan 0.000 0.439 13 S N -4.273 111.420 115.700 -0.011 0.000 3.688 13 S HA -0.078 4.637 4.470 0.409 0.000 0.561 13 S C -1.094 173.465 174.600 -0.069 0.000 0.708 13 S CA 0.411 58.613 58.200 0.004 0.000 1.405 13 S CB -2.119 61.088 63.200 0.012 0.000 0.887 13 S HN 0.699 nan 8.310 nan 0.000 0.801 14 P HA -0.107 nan 4.420 nan 0.000 0.216 14 P C 1.889 178.906 177.300 -0.473 0.000 1.150 14 P CA 0.870 63.767 63.100 -0.338 0.000 0.837 14 P CB 0.069 31.463 31.700 -0.510 0.000 0.786 15 L N 0.090 121.055 121.223 -0.430 0.000 2.012 15 L HA -0.187 4.398 4.340 0.409 0.000 0.210 15 L C 1.899 178.618 176.870 -0.252 0.000 1.073 15 L CA 2.096 56.688 54.840 -0.413 0.000 0.748 15 L CB -1.309 40.681 42.059 -0.115 0.000 0.891 15 L HN -0.149 nan 8.230 nan 0.000 0.431 16 E N -0.827 119.292 120.200 -0.135 0.000 2.106 16 E HA -0.173 4.423 4.350 0.409 0.000 0.192 16 E C 2.205 178.737 176.600 -0.114 0.000 0.984 16 E CA 0.893 57.240 56.400 -0.088 0.000 0.806 16 E CB -0.224 29.451 29.700 -0.042 0.000 0.750 16 E HN 0.502 nan 8.360 nan 0.000 0.458 17 Q N -0.007 119.704 119.800 -0.148 0.000 2.084 17 Q HA -0.080 4.506 4.340 0.409 0.000 0.202 17 Q C 2.339 178.239 176.000 -0.168 0.000 0.978 17 Q CA 1.095 56.816 55.803 -0.137 0.000 0.844 17 Q CB -0.396 28.259 28.738 -0.140 0.000 0.898 17 Q HN 0.248 nan 8.270 nan 0.000 0.426 18 V N 2.191 121.937 119.914 -0.280 0.000 2.453 18 V HA -0.203 4.163 4.120 0.409 0.000 0.247 18 V C 1.876 177.830 176.094 -0.233 0.000 1.048 18 V CA 1.473 63.574 62.300 -0.332 0.000 1.049 18 V CB -0.575 30.864 31.823 -0.640 0.000 0.672 18 V HN 0.311 nan 8.190 nan 0.000 0.457 19 N N 1.011 119.592 118.700 -0.197 0.000 2.120 19 N HA -0.133 4.852 4.740 0.409 0.000 0.188 19 N C 1.927 177.420 175.510 -0.029 0.000 1.024 19 N CA 1.739 54.756 53.050 -0.055 0.000 0.852 19 N CB -0.573 37.906 38.487 -0.014 0.000 1.003 19 N HN 0.485 nan 8.380 nan 0.000 0.424 20 A N 1.031 123.823 122.820 -0.046 0.000 1.902 20 A HA 0.010 4.575 4.320 0.409 0.000 0.217 20 A C 2.386 179.959 177.584 -0.018 0.000 1.181 20 A CA 2.017 54.039 52.037 -0.026 0.000 0.623 20 A CB -0.889 18.093 19.000 -0.030 0.000 0.818 20 A HN 0.325 nan 8.150 nan 0.000 0.443 21 A N -0.256 122.543 122.820 -0.035 0.000 1.902 21 A HA -0.059 4.506 4.320 0.409 0.000 0.217 21 A C 2.180 179.765 177.584 0.003 0.000 1.181 21 A CA 1.528 53.554 52.037 -0.017 0.000 0.623 21 A CB -0.644 18.335 19.000 -0.035 0.000 0.818 21 A HN 0.476 nan 8.150 nan 0.000 0.443 22 L N -0.559 120.668 121.223 0.006 0.000 2.046 22 L HA -0.225 4.360 4.340 0.409 0.000 0.208 22 L C 2.662 179.551 176.870 0.032 0.000 1.077 22 L CA 2.008 56.868 54.840 0.034 0.000 0.747 22 L CB -0.422 41.677 42.059 0.068 0.000 0.896 22 L HN 0.505 nan 8.230 nan 0.000 0.432 23 K N 0.446 120.861 120.400 0.025 0.000 2.026 23 K HA -0.199 4.366 4.320 0.409 0.000 0.208 23 K C 2.131 178.745 176.600 0.023 0.000 1.048 23 K CA 1.451 57.752 56.287 0.024 0.000 0.929 23 K CB -0.111 32.400 32.500 0.018 0.000 0.713 23 K HN 0.258 nan 8.250 nan 0.000 0.439 24 A N 1.335 124.168 122.820 0.022 0.000 1.933 24 A HA -0.097 4.468 4.320 0.409 0.000 0.218 24 A C 2.124 179.729 177.584 0.035 0.000 1.175 24 A CA 1.173 53.227 52.037 0.030 0.000 0.628 24 A CB -0.546 18.472 19.000 0.030 0.000 0.814 24 A HN 0.338 nan 8.150 nan 0.000 0.444 25 L N -0.705 120.536 121.223 0.030 0.000 2.083 25 L HA -0.140 4.445 4.340 0.409 0.000 0.209 25 L C 2.712 179.592 176.870 0.016 0.000 1.083 25 L CA 1.115 55.970 54.840 0.026 0.000 0.752 25 L CB -0.604 41.469 42.059 0.024 0.000 0.899 25 L HN 0.489 nan 8.230 nan 0.000 0.433 26 G N -1.186 107.628 108.800 0.023 0.000 2.534 26 G HA2 -0.182 4.023 3.960 0.409 0.000 0.217 26 G HA3 -0.182 4.023 3.960 0.409 0.000 0.217 26 G C 0.998 175.911 174.900 0.022 0.000 1.128 26 G CA 0.430 45.545 45.100 0.026 0.000 0.784 26 G HN 0.292 nan 8.290 nan 0.000 0.542 27 D N 0.194 120.606 120.400 0.021 0.000 2.349 27 D HA 0.100 4.985 4.640 0.409 0.000 0.215 27 D C 1.153 177.460 176.300 0.011 0.000 1.016 27 D CA -0.196 53.817 54.000 0.021 0.000 0.870 27 D CB 0.373 41.191 40.800 0.030 0.000 0.917 27 D HN 0.281 nan 8.370 nan 0.000 0.524 28 I N 2.966 123.530 120.570 -0.010 0.000 2.683 28 I HA 0.001 4.416 4.170 0.409 0.000 0.286 28 I C -1.884 174.161 176.117 -0.119 0.000 1.175 28 I CA -1.405 59.840 61.300 -0.092 0.000 1.429 28 I CB 0.308 38.231 38.000 -0.127 0.000 1.371 28 I HN -0.253 nan 8.210 nan 0.000 0.569 29 P HA 0.016 nan 4.420 nan 0.000 0.269 29 P C -0.354 176.883 177.300 -0.104 0.000 1.215 29 P CA -0.069 62.971 63.100 -0.099 0.000 0.780 29 P CB 0.318 31.976 31.700 -0.071 0.000 0.898 30 E N -1.497 118.676 120.200 -0.045 0.000 2.586 30 E HA -0.139 4.456 4.350 0.409 0.000 0.259 30 E C -0.647 175.926 176.600 -0.045 0.000 1.107 30 E CA 0.607 56.990 56.400 -0.029 0.000 0.754 30 E CB -1.856 27.825 29.700 -0.032 0.000 1.335 30 E HN 0.430 nan 8.360 nan 0.000 0.411 31 S N -0.468 115.209 115.700 -0.038 0.000 2.565 31 S HA 0.531 5.246 4.470 0.409 0.000 0.269 31 S C -0.933 173.662 174.600 -0.008 0.000 1.153 31 S CA -0.924 57.222 58.200 -0.090 0.000 0.835 31 S CB 1.906 65.041 63.200 -0.109 0.000 1.122 31 S HN 0.398 nan 8.310 nan 0.000 0.462 32 H N -0.475 118.556 119.070 -0.064 0.000 3.079 32 H HA 0.521 5.323 4.556 0.410 0.000 0.356 32 H C -1.545 173.746 175.328 -0.061 0.000 1.221 32 H CA -0.892 55.124 56.048 -0.053 0.000 1.185 32 H CB 0.448 30.184 29.762 -0.045 0.000 1.882 32 H HN 0.521 nan 8.280 nan 0.000 0.543 33 I N 2.848 123.470 120.570 0.087 0.000 2.556 33 I HA -0.092 4.323 4.170 0.409 0.000 0.284 33 I C 1.241 177.416 176.117 0.097 0.000 1.114 33 I CA -0.037 61.285 61.300 0.037 0.000 1.418 33 I CB 0.855 38.880 38.000 0.040 0.000 1.394 33 I HN 0.499 nan 8.210 nan 0.000 0.552 34 L N 4.592 125.828 121.223 0.020 0.000 2.269 34 L HA 0.182 4.767 4.340 0.409 0.000 0.200 34 L C 0.270 177.156 176.870 0.026 0.000 1.069 34 L CA 0.865 55.725 54.840 0.033 0.000 0.804 34 L CB 0.041 42.077 42.059 -0.038 0.000 0.987 34 L HN 0.622 nan 8.230 nan 0.000 0.468 35 T N -0.399 114.166 114.554 0.019 0.000 2.982 35 T HA 0.520 5.116 4.350 0.409 0.000 0.321 35 T C -0.894 173.837 174.700 0.052 0.000 1.229 35 T CA -0.414 61.708 62.100 0.036 0.000 1.044 35 T CB 2.872 71.770 68.868 0.051 0.000 1.184 35 T HN -0.300 nan 8.240 nan 0.000 0.477 36 V N 2.400 122.345 119.914 0.052 0.000 2.656 36 V HA 0.702 5.067 4.120 0.409 0.000 0.307 36 V C 0.601 176.735 176.094 0.066 0.000 1.051 36 V CA -0.918 61.427 62.300 0.074 0.000 0.893 36 V CB 2.063 33.930 31.823 0.073 0.000 0.999 36 V HN 1.131 nan 8.190 nan 0.000 0.426 37 S N 3.259 119.032 115.700 0.122 0.000 2.641 37 S HA 0.438 5.153 4.470 0.409 0.000 0.261 37 S C 0.419 175.026 174.600 0.012 0.000 1.257 37 S CA -0.457 57.824 58.200 0.136 0.000 0.983 37 S CB 0.920 64.287 63.200 0.278 0.000 0.990 37 S HN 0.663 nan 8.310 nan 0.000 0.572 38 S N 0.237 115.919 115.700 -0.029 0.000 2.606 38 S HA 0.444 5.159 4.470 0.409 0.000 0.257 38 S C -0.644 173.825 174.600 -0.217 0.000 1.327 38 S CA -0.229 57.776 58.200 -0.325 0.000 0.984 38 S CB -0.305 62.630 63.200 -0.442 0.000 0.941 38 S HN 0.501 nan 8.310 nan 0.000 0.576 39 F N 0.988 120.733 119.950 -0.341 0.000 2.420 39 F HA 0.509 5.281 4.527 0.408 0.000 0.342 39 F C -0.307 175.316 175.800 -0.295 0.000 1.113 39 F CA -1.411 56.466 58.000 -0.204 0.000 1.059 39 F CB 0.176 39.110 39.000 -0.110 0.000 1.128 39 F HN 0.375 nan 8.300 nan 0.000 0.475 40 Y N 1.109 121.628 120.300 0.364 0.000 2.485 40 Y HA 0.526 5.323 4.550 0.412 0.000 0.345 40 Y C 0.154 176.289 175.900 0.392 0.000 0.998 40 Y CA -1.142 57.148 58.100 0.317 0.000 1.059 40 Y CB 1.923 40.523 38.460 0.233 0.000 1.234 40 Y HN 0.435 nan 8.280 nan 0.000 0.461 41 R N 2.003 122.817 120.500 0.524 0.000 2.229 41 R HA 0.490 5.075 4.340 0.409 0.000 0.332 41 R C -1.119 175.357 176.300 0.293 0.000 0.989 41 R CA -0.315 56.074 56.100 0.481 0.000 0.842 41 R CB 0.516 30.944 30.300 0.214 0.000 1.119 41 R HN 0.860 nan 8.270 nan 0.000 0.456 42 T N 2.291 117.005 114.554 0.267 0.000 2.841 42 T HA 0.509 5.104 4.350 0.409 0.000 0.283 42 T C -2.684 172.084 174.700 0.113 0.000 1.000 42 T CA -2.474 59.720 62.100 0.156 0.000 0.977 42 T CB 2.080 71.006 68.868 0.095 0.000 0.979 42 T HN 0.317 nan 8.240 nan 0.000 0.446 43 P HA 0.275 nan 4.420 nan 0.000 0.271 43 P C -2.426 174.895 177.300 0.035 0.000 1.218 43 P CA -1.110 62.029 63.100 0.065 0.000 0.780 43 P CB -0.388 31.344 31.700 0.052 0.000 0.901 44 P HA 0.078 nan 4.420 nan 0.000 0.271 44 P C -0.762 176.525 177.300 -0.021 0.000 1.216 44 P CA -0.087 63.057 63.100 0.074 0.000 0.771 44 P CB 0.336 32.150 31.700 0.190 0.000 0.864 45 L N 3.134 124.259 121.223 -0.163 0.000 2.290 45 L HA 0.616 5.201 4.340 0.409 0.000 0.284 45 L C 0.725 177.618 176.870 0.038 0.000 1.078 45 L CA 1.203 55.989 54.840 -0.091 0.000 0.815 45 L CB 0.086 42.011 42.059 -0.223 0.000 1.162 45 L HN 0.861 nan 8.230 nan 0.000 0.435 46 G N 4.381 113.310 108.800 0.215 0.000 2.443 46 G HA2 -0.141 4.065 3.960 0.409 0.000 0.209 46 G HA3 -0.141 4.065 3.960 0.409 0.000 0.209 46 G C -2.783 172.252 174.900 0.226 0.000 1.176 46 G CA -0.465 44.862 45.100 0.380 0.000 1.074 46 G HN 0.646 nan 8.290 nan 0.000 0.577 47 P HA 0.274 nan 4.420 nan 0.000 0.265 47 P C 0.177 177.548 177.300 0.120 0.000 1.193 47 P CA 0.251 63.436 63.100 0.142 0.000 0.765 47 P CB 0.635 32.415 31.700 0.133 0.000 0.823 48 Q N 1.141 120.994 119.800 0.089 0.000 2.319 48 Q HA -0.010 4.575 4.340 0.409 0.000 0.202 48 Q C 0.222 176.255 176.000 0.055 0.000 0.896 48 Q CA 0.618 56.464 55.803 0.072 0.000 0.942 48 Q CB 0.002 28.776 28.738 0.060 0.000 1.083 48 Q HN 0.592 nan 8.270 nan 0.000 0.510 49 D N 1.018 121.450 120.400 0.053 0.000 3.085 49 D HA -0.005 4.880 4.640 0.409 0.000 0.243 49 D C 0.083 176.403 176.300 0.033 0.000 1.232 49 D CA -0.028 53.995 54.000 0.038 0.000 0.913 49 D CB -0.256 40.564 40.800 0.034 0.000 1.108 49 D HN 0.225 nan 8.370 nan 0.000 0.468 50 Q N -1.635 118.184 119.800 0.032 0.000 2.482 50 Q HA 0.599 5.184 4.340 0.409 0.000 0.286 50 Q C -3.309 172.681 176.000 -0.016 0.000 1.007 50 Q CA -1.858 53.948 55.803 0.005 0.000 0.801 50 Q CB 1.214 29.964 28.738 0.020 0.000 1.455 50 Q HN -0.197 nan 8.270 nan 0.000 0.398 51 P HA 0.176 nan 4.420 nan 0.000 0.274 51 P C -0.996 176.258 177.300 -0.076 0.000 1.256 51 P CA -0.300 62.764 63.100 -0.061 0.000 0.795 51 P CB 0.384 32.041 31.700 -0.072 0.000 1.038 52 D N -0.170 120.233 120.400 0.005 0.000 2.423 52 D HA 0.039 4.925 4.640 0.409 0.000 0.238 52 D C -0.250 176.098 176.300 0.079 0.000 1.142 52 D CA 0.673 54.726 54.000 0.088 0.000 0.884 52 D CB -0.038 40.831 40.800 0.115 0.000 1.199 52 D HN 0.244 nan 8.370 nan 0.000 0.438 53 Y N 0.339 120.680 120.300 0.067 0.000 2.320 53 Y HA 0.264 5.066 4.550 0.421 0.000 0.324 53 Y C 0.623 176.601 175.900 0.130 0.000 1.190 53 Y CA -0.623 57.486 58.100 0.016 0.000 1.215 53 Y CB 0.960 39.326 38.460 -0.157 0.000 1.221 53 Y HN 0.195 nan 8.280 nan 0.000 0.486 54 L N 3.968 125.188 121.223 -0.004 0.000 2.281 54 L HA 0.348 4.933 4.340 0.409 0.000 0.285 54 L C -1.064 175.790 176.870 -0.027 0.000 1.074 54 L CA -0.043 54.663 54.840 -0.222 0.000 0.817 54 L CB 0.144 41.571 42.059 -1.052 0.000 1.168 54 L HN 0.779 nan 8.230 nan 0.000 0.434 55 N N 3.527 122.304 118.700 0.129 0.000 2.314 55 N HA 0.847 5.832 4.740 0.409 0.000 0.304 55 N C -1.178 174.503 175.510 0.286 0.000 1.073 55 N CA -0.394 52.760 53.050 0.173 0.000 0.822 55 N CB 2.084 40.698 38.487 0.212 0.000 1.280 55 N HN 0.696 nan 8.380 nan 0.000 0.489 56 A N 0.649 123.608 122.820 0.231 0.000 2.588 56 A HA 0.916 5.481 4.320 0.409 0.000 0.290 56 A C -1.712 176.005 177.584 0.221 0.000 1.136 56 A CA -0.615 51.606 52.037 0.307 0.000 0.681 56 A CB 1.159 20.347 19.000 0.313 0.000 1.282 56 A HN 0.666 nan 8.150 nan 0.000 0.421 57 A N -0.724 122.234 122.820 0.230 0.000 2.498 57 A HA 0.834 5.399 4.320 0.409 0.000 0.298 57 A C -1.403 176.281 177.584 0.167 0.000 1.075 57 A CA -0.461 51.682 52.037 0.176 0.000 0.714 57 A CB 1.619 20.720 19.000 0.169 0.000 1.299 57 A HN 2.134 nan 8.150 nan 0.000 0.407 58 V N 0.557 120.555 119.914 0.140 0.000 2.841 58 V HA 0.780 5.145 4.120 0.409 0.000 0.310 58 V C -0.239 175.896 176.094 0.068 0.000 1.090 58 V CA -0.003 62.357 62.300 0.100 0.000 0.930 58 V CB 1.861 33.725 31.823 0.067 0.000 1.014 58 V HN 1.802 nan 8.190 nan 0.000 0.425 59 A N 6.095 128.919 122.820 0.007 0.000 2.260 59 A HA 0.806 5.372 4.320 0.409 0.000 0.314 59 A C -1.086 176.366 177.584 -0.221 0.000 1.257 59 A CA -0.377 51.529 52.037 -0.218 0.000 0.871 59 A CB 0.901 19.797 19.000 -0.173 0.000 1.166 59 A HN 1.048 nan 8.150 nan 0.000 0.522 60 L N 2.126 123.163 121.223 -0.310 0.000 2.343 60 L HA 0.562 5.148 4.340 0.409 0.000 0.278 60 L C -0.148 176.495 176.870 -0.379 0.000 0.996 60 L CA -0.376 54.303 54.840 -0.268 0.000 0.831 60 L CB 1.669 43.619 42.059 -0.183 0.000 1.232 60 L HN 0.751 nan 8.230 nan 0.000 0.413 61 E N 2.955 122.877 120.200 -0.463 0.000 2.316 61 E HA 0.482 5.077 4.350 0.409 0.000 0.275 61 E C -0.902 175.436 176.600 -0.437 0.000 1.029 61 E CA 0.267 56.353 56.400 -0.523 0.000 0.871 61 E CB 0.882 30.123 29.700 -0.765 0.000 1.022 61 E HN 0.613 nan 8.360 nan 0.000 0.418 62 T N 2.349 116.712 114.554 -0.317 0.000 2.923 62 T HA 0.316 4.911 4.350 0.409 0.000 0.311 62 T C -0.179 174.461 174.700 -0.099 0.000 1.183 62 T CA -0.300 61.688 62.100 -0.186 0.000 1.020 62 T CB 1.314 70.103 68.868 -0.131 0.000 1.165 62 T HN 0.287 nan 8.240 nan 0.000 0.482 63 S N 3.074 118.754 115.700 -0.034 0.000 2.540 63 S HA 0.401 5.116 4.470 0.409 0.000 0.218 63 S C 0.580 175.217 174.600 0.061 0.000 0.977 63 S CA -0.448 57.763 58.200 0.019 0.000 0.918 63 S CB -0.434 62.770 63.200 0.008 0.000 0.806 63 S HN 0.591 nan 8.310 nan 0.000 0.496 64 L N 2.279 123.544 121.223 0.071 0.000 2.467 64 L HA 0.390 4.975 4.340 0.409 0.000 0.270 64 L C 0.911 177.872 176.870 0.152 0.000 1.205 64 L CA -0.551 54.341 54.840 0.087 0.000 0.828 64 L CB 0.228 42.324 42.059 0.061 0.000 1.101 64 L HN 0.211 nan 8.230 nan 0.000 0.479 65 A N 3.534 126.389 122.820 0.059 0.000 2.425 65 A HA 0.289 4.854 4.320 0.409 0.000 0.242 65 A C -1.571 175.927 177.584 -0.143 0.000 1.077 65 A CA -1.057 50.957 52.037 -0.039 0.000 0.781 65 A CB -0.076 18.898 19.000 -0.043 0.000 1.020 65 A HN 0.614 nan 8.150 nan 0.000 0.494 66 P HA -0.192 nan 4.420 nan 0.000 0.215 66 P C 1.255 178.442 177.300 -0.187 0.000 1.157 66 P CA 1.743 64.490 63.100 -0.588 0.000 0.874 66 P CB 0.156 31.338 31.700 -0.864 0.000 0.790 67 E N -0.566 119.554 120.200 -0.132 0.000 2.204 67 E HA -0.186 4.410 4.350 0.409 0.000 0.194 67 E C 1.717 178.322 176.600 0.009 0.000 0.989 67 E CA 0.729 57.100 56.400 -0.048 0.000 0.824 67 E CB -0.094 29.579 29.700 -0.046 0.000 0.756 67 E HN 0.119 nan 8.360 nan 0.000 0.477 68 E N 0.545 120.761 120.200 0.027 0.000 2.107 68 E HA -0.158 4.438 4.350 0.409 0.000 0.191 68 E C 2.109 178.840 176.600 0.218 0.000 0.982 68 E CA 0.389 56.857 56.400 0.113 0.000 0.809 68 E CB -0.289 29.478 29.700 0.111 0.000 0.756 68 E HN 0.259 nan 8.360 nan 0.000 0.459 69 L N 0.980 122.292 121.223 0.148 0.000 2.012 69 L HA -0.150 4.436 4.340 0.409 0.000 0.210 69 L C 2.303 179.274 176.870 0.169 0.000 1.073 69 L CA 1.316 56.259 54.840 0.171 0.000 0.748 69 L CB -0.739 41.441 42.059 0.202 0.000 0.891 69 L HN 0.116 nan 8.230 nan 0.000 0.431 70 L N 0.059 121.348 121.223 0.110 0.000 2.042 70 L HA -0.227 4.359 4.340 0.409 0.000 0.210 70 L C 2.227 179.140 176.870 0.072 0.000 1.076 70 L CA 1.729 56.620 54.840 0.086 0.000 0.749 70 L CB -0.988 41.102 42.059 0.051 0.000 0.893 70 L HN 0.381 nan 8.230 nan 0.000 0.432 71 N N -0.792 117.943 118.700 0.057 0.000 2.104 71 N HA -0.217 4.768 4.740 0.409 0.000 0.190 71 N C 1.804 177.272 175.510 -0.070 0.000 1.024 71 N CA 1.778 54.816 53.050 -0.019 0.000 0.853 71 N CB -0.446 38.003 38.487 -0.064 0.000 1.008 71 N HN 0.569 nan 8.380 nan 0.000 0.424 72 H N -0.523 118.563 119.070 0.027 0.000 2.363 72 H HA -0.017 4.784 4.556 0.408 0.000 0.301 72 H C 2.188 177.534 175.328 0.030 0.000 1.074 72 H CA 1.939 58.004 56.048 0.027 0.000 1.354 72 H CB -0.313 29.467 29.762 0.030 0.000 1.397 72 H HN 0.378 nan 8.280 nan 0.000 0.516 73 T N -1.304 113.339 114.554 0.150 0.000 2.821 73 T HA -0.168 4.427 4.350 0.409 0.000 0.267 73 T C 1.861 176.601 174.700 0.067 0.000 1.046 73 T CA 1.178 63.338 62.100 0.101 0.000 1.139 73 T CB -0.136 68.792 68.868 0.099 0.000 0.871 73 T HN 0.369 nan 8.240 nan 0.000 0.454 74 Q N 0.523 120.354 119.800 0.052 0.000 2.119 74 Q HA -0.020 4.566 4.340 0.409 0.000 0.201 74 Q C 2.573 178.581 176.000 0.015 0.000 0.972 74 Q CA 1.215 57.037 55.803 0.032 0.000 0.847 74 Q CB -0.204 28.547 28.738 0.023 0.000 0.903 74 Q HN 0.561 nan 8.270 nan 0.000 0.433 75 R N 0.804 121.302 120.500 -0.004 0.000 2.096 75 R HA -0.123 4.462 4.340 0.409 0.000 0.235 75 R C 2.019 178.324 176.300 0.008 0.000 1.127 75 R CA 1.107 57.197 56.100 -0.016 0.000 0.968 75 R CB -0.120 30.143 30.300 -0.062 0.000 0.861 75 R HN 0.224 nan 8.270 nan 0.000 0.440 76 I N 0.714 121.302 120.570 0.030 0.000 2.315 76 I HA -0.224 4.191 4.170 0.409 0.000 0.248 76 I C 2.021 178.150 176.117 0.020 0.000 1.117 76 I CA 1.358 62.677 61.300 0.030 0.000 1.404 76 I CB -0.273 37.752 38.000 0.043 0.000 1.071 76 I HN 0.287 nan 8.210 nan 0.000 0.419 77 E N 0.875 121.090 120.200 0.025 0.000 2.058 77 E HA -0.227 4.368 4.350 0.409 0.000 0.194 77 E C 2.317 178.925 176.600 0.014 0.000 0.997 77 E CA 1.263 57.676 56.400 0.021 0.000 0.801 77 E CB -0.155 29.565 29.700 0.033 0.000 0.746 77 E HN 0.480 nan 8.360 nan 0.000 0.450 78 L N 0.688 121.919 121.223 0.012 0.000 2.156 78 L HA -0.189 4.396 4.340 0.409 0.000 0.208 78 L C 2.446 179.318 176.870 0.003 0.000 1.095 78 L CA 0.930 55.774 54.840 0.007 0.000 0.770 78 L CB -0.231 41.829 42.059 0.003 0.000 0.914 78 L HN 0.140 nan 8.230 nan 0.000 0.439 79 Q N -0.260 119.543 119.800 0.004 0.000 2.226 79 Q HA -0.209 4.376 4.340 0.409 0.000 0.204 79 Q C 1.268 177.268 176.000 -0.000 0.000 0.975 79 Q CA 1.089 56.894 55.803 0.003 0.000 0.866 79 Q CB 0.049 28.791 28.738 0.007 0.000 0.915 79 Q HN 0.572 nan 8.270 nan 0.000 0.440 80 Q N -0.957 118.842 119.800 -0.001 0.000 2.201 80 Q HA 0.178 4.763 4.340 0.409 0.000 0.217 80 Q C 0.280 176.275 176.000 -0.008 0.000 0.860 80 Q CA 0.245 56.043 55.803 -0.008 0.000 0.984 80 Q CB 1.027 29.756 28.738 -0.014 0.000 1.095 80 Q HN 0.466 nan 8.270 nan 0.000 0.477 81 G N 2.136 110.934 108.800 -0.003 0.000 2.160 81 G HA2 -0.294 3.911 3.960 0.409 0.000 0.251 81 G HA3 -0.294 3.911 3.960 0.409 0.000 0.251 81 G C 0.163 175.065 174.900 0.002 0.000 1.008 81 G CA -0.005 45.094 45.100 -0.002 0.000 0.724 81 G HN 0.290 nan 8.290 nan 0.000 0.514 82 R N 0.121 120.625 120.500 0.007 0.000 2.522 82 R HA 0.403 4.989 4.340 0.409 0.000 0.284 82 R C -0.420 175.891 176.300 0.018 0.000 1.032 82 R CA 0.483 56.592 56.100 0.015 0.000 1.049 82 R CB 0.999 31.312 30.300 0.023 0.000 0.956 82 R HN 0.649 nan 8.270 nan 0.000 0.422 83 V N 6.037 125.963 119.914 0.022 0.000 2.588 83 V HA 0.447 4.812 4.120 0.409 0.000 0.304 83 V C -0.610 175.504 176.094 0.034 0.000 1.042 83 V CA -0.926 61.388 62.300 0.023 0.000 0.877 83 V CB 1.760 33.593 31.823 0.017 0.000 0.996 83 V HN 0.827 nan 8.190 nan 0.000 0.425 84 R N 5.595 126.116 120.500 0.035 0.000 2.196 84 R HA 0.428 5.014 4.340 0.409 0.000 0.340 84 R C -0.203 176.121 176.300 0.039 0.000 1.043 84 R CA -0.472 55.656 56.100 0.045 0.000 0.883 84 R CB 1.137 31.463 30.300 0.044 0.000 1.078 84 R HN 0.673 nan 8.270 nan 0.000 0.462 85 K N 0.911 121.340 120.400 0.048 0.000 2.120 85 K HA 0.173 4.738 4.320 0.409 0.000 0.245 85 K C 1.131 177.752 176.600 0.035 0.000 1.024 85 K CA -0.147 56.164 56.287 0.040 0.000 0.906 85 K CB 0.677 33.206 32.500 0.048 0.000 1.051 85 K HN 0.547 nan 8.250 nan 0.000 0.491 86 A N 1.148 123.983 122.820 0.025 0.000 1.929 86 A HA -0.122 4.443 4.320 0.409 0.000 0.216 86 A C 0.639 178.233 177.584 0.015 0.000 1.176 86 A CA 1.030 53.076 52.037 0.015 0.000 0.628 86 A CB -0.658 18.348 19.000 0.009 0.000 0.816 86 A HN 0.814 nan 8.150 nan 0.000 0.444 87 E N 0.204 120.420 120.200 0.027 0.000 2.383 87 E HA 0.266 4.861 4.350 0.409 0.000 0.264 87 E C -0.007 176.617 176.600 0.040 0.000 1.050 87 E CA -0.836 55.580 56.400 0.026 0.000 0.896 87 E CB 0.591 30.316 29.700 0.041 0.000 0.982 87 E HN 0.342 nan 8.360 nan 0.000 0.424 88 R N 2.427 122.923 120.500 -0.007 0.000 2.438 88 R HA -0.026 4.559 4.340 0.409 0.000 0.287 88 R C -0.628 175.754 176.300 0.138 0.000 1.077 88 R CA -0.046 56.027 56.100 -0.046 0.000 1.034 88 R CB 0.310 30.433 30.300 -0.295 0.000 0.993 88 R HN 0.805 nan 8.270 nan 0.000 0.459 89 W N 0.637 121.989 121.300 0.087 0.000 3.456 89 W HA -0.162 4.647 4.660 0.249 0.000 0.314 89 W C 0.302 176.888 176.519 0.111 0.000 1.192 89 W CA 0.836 58.239 57.345 0.098 0.000 0.654 89 W CB -2.212 27.301 29.460 0.089 0.000 2.251 89 W HN 0.796 nan 8.180 nan 0.000 1.360 90 G N 0.914 109.888 108.800 0.291 0.000 2.588 90 G HA2 0.611 4.816 3.960 0.409 0.000 0.281 90 G HA3 0.611 4.816 3.960 0.409 0.000 0.281 90 G C -1.730 173.288 174.900 0.197 0.000 1.236 90 G CA -0.721 44.500 45.100 0.201 0.000 0.969 90 G HN -0.104 nan 8.290 nan 0.000 0.504 91 P HA 0.326 nan 4.420 nan 0.000 0.272 91 P C -0.848 176.478 177.300 0.043 0.000 1.230 91 P CA -0.225 62.897 63.100 0.036 0.000 0.788 91 P CB 1.019 32.695 31.700 -0.040 0.000 0.949 92 R N 0.147 120.648 120.500 0.003 0.000 2.604 92 R HA 0.234 4.819 4.340 0.409 0.000 0.270 92 R C 1.355 177.639 176.300 -0.028 0.000 1.052 92 R CA -0.437 55.679 56.100 0.027 0.000 0.902 92 R CB 0.721 31.078 30.300 0.096 0.000 1.233 92 R HN 0.538 nan 8.270 nan 0.000 0.455 93 T N -1.067 113.474 114.554 -0.023 0.000 2.788 93 T HA -0.033 4.562 4.350 0.409 0.000 0.268 93 T C 0.871 175.546 174.700 -0.041 0.000 1.044 93 T CA 0.920 62.995 62.100 -0.042 0.000 1.139 93 T CB 0.062 68.912 68.868 -0.029 0.000 0.867 93 T HN 0.307 nan 8.240 nan 0.000 0.454 94 L N 0.366 121.585 121.223 -0.006 0.000 2.565 94 L HA 0.644 5.229 4.340 0.409 0.000 0.261 94 L C -2.487 174.406 176.870 0.038 0.000 0.932 94 L CA -0.642 54.198 54.840 0.000 0.000 0.878 94 L CB 2.584 44.636 42.059 -0.011 0.000 1.333 94 L HN 0.098 nan 8.230 nan 0.000 0.409 95 D N 4.075 124.507 120.400 0.053 0.000 2.620 95 D HA 0.521 5.406 4.640 0.409 0.000 0.252 95 D C -1.583 174.755 176.300 0.063 0.000 1.207 95 D CA -0.028 54.018 54.000 0.076 0.000 0.884 95 D CB 1.250 42.113 40.800 0.104 0.000 1.262 95 D HN 0.542 nan 8.370 nan 0.000 0.552 96 L N 3.551 124.816 121.223 0.070 0.000 2.294 96 L HA 0.474 5.060 4.340 0.409 0.000 0.283 96 L C -0.694 176.234 176.870 0.096 0.000 1.015 96 L CA -0.846 54.036 54.840 0.071 0.000 0.831 96 L CB 1.387 43.485 42.059 0.065 0.000 1.217 96 L HN 0.280 nan 8.230 nan 0.000 0.420 97 D N 4.104 124.559 120.400 0.092 0.000 2.278 97 D HA 0.428 5.313 4.640 0.409 0.000 0.245 97 D C 0.002 176.381 176.300 0.132 0.000 1.052 97 D CA -0.217 53.861 54.000 0.131 0.000 0.834 97 D CB 2.652 43.502 40.800 0.084 0.000 1.194 97 D HN 0.270 nan 8.370 nan 0.000 0.481 98 I N 3.165 123.848 120.570 0.188 0.000 2.347 98 I HA 0.070 4.485 4.170 0.409 0.000 0.294 98 I C 1.735 177.987 176.117 0.226 0.000 1.090 98 I CA -0.083 61.334 61.300 0.194 0.000 1.314 98 I CB 0.576 38.701 38.000 0.208 0.000 1.423 98 I HN 0.281 nan 8.210 nan 0.000 0.503 99 M N 5.694 125.401 119.600 0.178 0.000 2.098 99 M HA 0.087 4.812 4.480 0.409 0.000 0.262 99 M C 0.211 176.631 176.300 0.201 0.000 1.072 99 M CA 1.593 56.997 55.300 0.174 0.000 1.133 99 M CB 0.195 32.846 32.600 0.084 0.000 1.344 99 M HN 0.403 nan 8.290 nan 0.000 0.414 100 L N -1.330 120.016 121.223 0.204 0.000 2.445 100 L HA 0.396 4.981 4.340 0.409 0.000 0.262 100 L C -1.501 175.513 176.870 0.240 0.000 0.974 100 L CA -0.594 54.366 54.840 0.201 0.000 0.822 100 L CB 2.639 44.773 42.059 0.124 0.000 1.339 100 L HN -0.048 nan 8.230 nan 0.000 0.409 101 F N 2.428 122.427 119.950 0.082 0.000 2.359 101 F HA 0.613 5.383 4.527 0.405 0.000 0.370 101 F C 0.979 176.798 175.800 0.033 0.000 1.077 101 F CA 0.271 58.295 58.000 0.040 0.000 1.136 101 F CB 0.634 39.655 39.000 0.034 0.000 1.387 101 F HN 0.693 nan 8.300 nan 0.000 0.468 102 G N 4.743 113.453 108.800 -0.150 0.000 2.652 102 G HA2 -0.460 3.746 3.960 0.409 0.000 0.318 102 G HA3 -0.460 3.746 3.960 0.409 0.000 0.318 102 G C 0.643 175.586 174.900 0.072 0.000 1.295 102 G CA 0.826 45.903 45.100 -0.039 0.000 0.999 102 G HN 0.675 nan 8.290 nan 0.000 0.548 103 N N 1.966 120.712 118.700 0.076 0.000 2.251 103 N HA 0.201 5.186 4.740 0.409 0.000 0.217 103 N C 0.406 175.980 175.510 0.107 0.000 1.124 103 N CA 0.590 53.686 53.050 0.078 0.000 0.843 103 N CB 0.060 38.581 38.487 0.056 0.000 1.024 103 N HN 0.623 nan 8.380 nan 0.000 0.501 104 E N -0.458 119.834 120.200 0.154 0.000 2.390 104 E HA 0.136 4.732 4.350 0.409 0.000 0.261 104 E C -0.583 176.092 176.600 0.126 0.000 1.076 104 E CA -0.153 56.336 56.400 0.149 0.000 0.905 104 E CB 1.645 31.461 29.700 0.193 0.000 0.984 104 E HN -0.109 nan 8.360 nan 0.000 0.427 105 V N 4.350 124.319 119.914 0.091 0.000 2.357 105 V HA 0.358 4.723 4.120 0.409 0.000 0.284 105 V C -0.142 175.983 176.094 0.051 0.000 1.018 105 V CA -0.434 61.913 62.300 0.078 0.000 0.841 105 V CB 0.680 32.544 31.823 0.067 0.000 0.991 105 V HN 0.481 nan 8.190 nan 0.000 0.437 106 I N 4.971 125.568 120.570 0.045 0.000 2.498 106 I HA 0.526 4.941 4.170 0.409 0.000 0.290 106 I C -0.535 175.591 176.117 0.016 0.000 1.032 106 I CA -0.467 60.840 61.300 0.012 0.000 1.073 106 I CB 2.086 40.076 38.000 -0.018 0.000 1.251 106 I HN 0.490 nan 8.210 nan 0.000 0.426 107 N N 4.879 123.581 118.700 0.004 0.000 2.609 107 N HA 0.341 5.327 4.740 0.409 0.000 0.268 107 N C -0.806 174.697 175.510 -0.012 0.000 1.106 107 N CA -0.291 52.759 53.050 -0.000 0.000 0.823 107 N CB 2.171 40.661 38.487 0.005 0.000 1.263 107 N HN 0.747 nan 8.380 nan 0.000 0.533 108 T N -2.741 111.802 114.554 -0.018 0.000 2.858 108 T HA 0.344 4.939 4.350 0.409 0.000 0.285 108 T C 1.030 175.714 174.700 -0.026 0.000 1.052 108 T CA -0.624 61.462 62.100 -0.022 0.000 1.009 108 T CB 2.367 71.219 68.868 -0.027 0.000 1.241 108 T HN 0.259 nan 8.240 nan 0.000 0.542 109 E N -0.057 120.127 120.200 -0.026 0.000 2.110 109 E HA -0.118 4.478 4.350 0.409 0.000 0.193 109 E C 2.074 178.656 176.600 -0.030 0.000 0.988 109 E CA 0.942 57.324 56.400 -0.029 0.000 0.804 109 E CB 0.036 29.720 29.700 -0.026 0.000 0.745 109 E HN 0.547 nan 8.360 nan 0.000 0.458 110 R N -0.793 119.693 120.500 -0.024 0.000 2.200 110 R HA 0.114 4.699 4.340 0.409 0.000 0.208 110 R C -0.135 176.159 176.300 -0.012 0.000 1.033 110 R CA 0.123 56.213 56.100 -0.017 0.000 1.000 110 R CB 0.347 30.640 30.300 -0.012 0.000 0.906 110 R HN 0.069 nan 8.270 nan 0.000 0.462 111 L N 0.285 121.499 121.223 -0.015 0.000 2.438 111 L HA 0.336 4.921 4.340 0.409 0.000 0.270 111 L C -1.341 175.528 176.870 -0.002 0.000 0.972 111 L CA -0.088 54.750 54.840 -0.003 0.000 0.831 111 L CB 2.510 44.560 42.059 -0.014 0.000 1.273 111 L HN -0.201 nan 8.230 nan 0.000 0.405 112 T N 4.074 118.637 114.554 0.015 0.000 2.847 112 T HA 0.734 5.329 4.350 0.409 0.000 0.291 112 T C -1.080 173.669 174.700 0.082 0.000 0.998 112 T CA -0.410 61.707 62.100 0.029 0.000 0.967 112 T CB 1.375 70.243 68.868 0.000 0.000 0.954 112 T HN 0.276 nan 8.240 nan 0.000 0.441 113 V N 5.648 125.618 119.914 0.094 0.000 2.638 113 V HA 0.426 4.791 4.120 0.409 0.000 0.306 113 V C -2.449 173.728 176.094 0.139 0.000 1.052 113 V CA -2.429 59.954 62.300 0.139 0.000 0.885 113 V CB 2.098 34.007 31.823 0.144 0.000 0.999 113 V HN 0.610 nan 8.190 nan 0.000 0.424 114 P HA -0.024 nan 4.420 nan 0.000 0.265 114 P C -0.050 177.390 177.300 0.234 0.000 1.187 114 P CA 0.152 63.387 63.100 0.225 0.000 0.766 114 P CB 0.160 32.028 31.700 0.280 0.000 0.820 115 H N 3.558 122.730 119.070 0.170 0.000 3.140 115 H HA -0.151 4.664 4.556 0.431 0.000 0.316 115 H C 0.870 176.300 175.328 0.170 0.000 0.986 115 H CA 0.473 56.634 56.048 0.188 0.000 1.397 115 H CB 0.429 30.273 29.762 0.136 0.000 1.377 115 H HN 0.509 nan 8.280 nan 0.000 0.585 116 Y N 3.397 123.501 120.300 -0.328 0.000 2.315 116 Y HA -0.125 4.504 4.550 0.132 0.000 0.288 116 Y C 1.203 177.096 175.900 -0.013 0.000 1.154 116 Y CA 1.512 59.531 58.100 -0.135 0.000 1.229 116 Y CB -0.136 38.234 38.460 -0.150 0.000 0.980 116 Y HN 0.530 nan 8.280 nan 0.000 0.540 117 D N -0.278 119.689 120.400 -0.722 0.000 2.433 117 D HA 0.034 4.919 4.640 0.409 0.000 0.211 117 D C 1.966 178.154 176.300 -0.185 0.000 1.114 117 D CA 0.553 54.236 54.000 -0.529 0.000 0.837 117 D CB -0.198 40.147 40.800 -0.759 0.000 0.984 117 D HN 0.516 nan 8.370 nan 0.000 0.505 118 M N -0.805 118.820 119.600 0.041 0.000 2.279 118 M HA -0.042 4.684 4.480 0.409 0.000 0.264 118 M C 1.272 177.484 176.300 -0.146 0.000 1.062 118 M CA 1.274 56.513 55.300 -0.101 0.000 1.099 118 M CB -0.299 32.311 32.600 0.017 0.000 1.394 118 M HN -0.217 nan 8.290 nan 0.000 0.426 119 K N 0.714 121.053 120.400 -0.103 0.000 2.439 119 K HA 0.039 4.604 4.320 0.409 0.000 0.197 119 K C 0.862 177.443 176.600 -0.030 0.000 1.041 119 K CA 0.690 56.905 56.287 -0.120 0.000 0.970 119 K CB -0.196 32.171 32.500 -0.221 0.000 0.773 119 K HN 0.481 nan 8.250 nan 0.000 0.479 120 N N 0.898 119.528 118.700 -0.117 0.000 2.280 120 N HA 0.023 5.008 4.740 0.409 0.000 0.192 120 N C -0.413 174.760 175.510 -0.561 0.000 1.109 120 N CA 0.310 53.289 53.050 -0.117 0.000 0.855 120 N CB 0.589 39.006 38.487 -0.115 0.000 0.974 120 N HN 0.061 nan 8.380 nan 0.000 0.482 121 R N -0.350 119.729 120.500 -0.702 0.000 2.371 121 R HA 0.331 4.917 4.340 0.409 0.000 0.312 121 R C 1.114 176.837 176.300 -0.961 0.000 0.980 121 R CA -0.388 55.083 56.100 -1.049 0.000 0.867 121 R CB 1.249 30.717 30.300 -1.386 0.000 1.163 121 R HN -0.063 nan 8.270 nan 0.000 0.492 122 G N 2.552 110.773 108.800 -0.966 0.000 2.448 122 G HA2 -0.271 3.934 3.960 0.409 0.000 0.219 122 G HA3 -0.271 3.934 3.960 0.409 0.000 0.219 122 G C 1.075 175.903 174.900 -0.119 0.000 1.127 122 G CA 0.539 45.403 45.100 -0.393 0.000 0.766 122 G HN 0.670 nan 8.290 nan 0.000 0.552 123 F N -0.470 119.390 119.950 -0.150 0.000 2.451 123 F HA 0.298 5.068 4.527 0.405 0.000 0.299 123 F C 2.240 177.977 175.800 -0.105 0.000 1.101 123 F CA 0.542 58.480 58.000 -0.103 0.000 1.436 123 F CB -0.234 38.684 39.000 -0.136 0.000 1.074 123 F HN 0.091 nan 8.300 nan 0.000 0.553 124 M N -0.025 119.334 119.600 -0.402 0.000 2.557 124 M HA 0.125 4.850 4.480 0.409 0.000 0.262 124 M C 2.117 178.334 176.300 -0.138 0.000 1.168 124 M CA 0.825 55.979 55.300 -0.244 0.000 1.194 124 M CB -0.244 32.126 32.600 -0.384 0.000 1.311 124 M HN 0.182 nan 8.290 nan 0.000 0.489 125 L N -1.370 119.730 121.223 -0.205 0.000 2.109 125 L HA -0.138 4.448 4.340 0.409 0.000 0.207 125 L C 2.116 178.931 176.870 -0.090 0.000 1.086 125 L CA 1.455 56.196 54.840 -0.165 0.000 0.760 125 L CB -0.558 41.346 42.059 -0.259 0.000 0.910 125 L HN 0.431 nan 8.230 nan 0.000 0.437 126 W N 0.656 121.930 121.300 -0.042 0.000 2.379 126 W HA -0.088 4.821 4.660 0.414 0.000 0.307 126 W C -0.259 176.253 176.519 -0.012 0.000 1.200 126 W CA 0.324 57.652 57.345 -0.029 0.000 1.297 126 W CB -1.494 27.872 29.460 -0.156 0.000 1.140 126 W HN 0.100 nan 8.180 nan 0.000 0.507 127 P HA -0.178 nan 4.420 nan 0.000 0.217 127 P C 1.674 179.091 177.300 0.196 0.000 1.150 127 P CA 1.179 64.412 63.100 0.221 0.000 0.832 127 P CB -0.209 31.641 31.700 0.250 0.000 0.787 128 L N -1.175 120.124 121.223 0.126 0.000 2.017 128 L HA -0.133 4.452 4.340 0.409 0.000 0.208 128 L C 2.207 179.121 176.870 0.075 0.000 1.073 128 L CA 1.819 56.687 54.840 0.047 0.000 0.745 128 L CB -1.510 40.519 42.059 -0.049 0.000 0.894 128 L HN -0.134 nan 8.230 nan 0.000 0.432 129 F N 0.600 120.551 119.950 0.001 0.000 2.171 129 F HA -0.203 4.569 4.527 0.409 0.000 0.300 129 F C 2.488 178.344 175.800 0.094 0.000 1.090 129 F CA 1.922 59.941 58.000 0.031 0.000 1.293 129 F CB -0.375 38.664 39.000 0.064 0.000 1.013 129 F HN 0.366 nan 8.300 nan 0.000 0.486 130 E N 0.589 120.848 120.200 0.099 0.000 2.118 130 E HA -0.243 4.352 4.350 0.409 0.000 0.195 130 E C 2.100 178.673 176.600 -0.045 0.000 0.992 130 E CA 1.994 58.403 56.400 0.016 0.000 0.804 130 E CB -0.378 29.435 29.700 0.189 0.000 0.741 130 E HN 0.688 nan 8.360 nan 0.000 0.458 131 I N -3.496 117.078 120.570 0.007 0.000 3.783 131 I HA 0.327 4.742 4.170 0.409 0.000 0.310 131 I C 0.689 176.805 176.117 -0.002 0.000 1.274 131 I CA 0.212 61.527 61.300 0.024 0.000 1.294 131 I CB 0.836 38.899 38.000 0.105 0.000 1.051 131 I HN 0.005 nan 8.210 nan 0.000 0.435 132 A N 2.280 125.050 122.820 -0.083 0.000 3.409 132 A HA 0.491 5.056 4.320 0.409 0.000 0.282 132 A C -2.053 175.447 177.584 -0.141 0.000 1.064 132 A CA -0.668 51.304 52.037 -0.109 0.000 0.889 132 A CB -0.120 18.739 19.000 -0.235 0.000 1.251 132 A HN 0.084 nan 8.150 nan 0.000 0.538 133 P HA -0.112 nan 4.420 nan 0.000 0.221 133 P C 0.583 177.906 177.300 0.037 0.000 1.150 133 P CA 1.165 64.091 63.100 -0.290 0.000 0.800 133 P CB 0.414 31.819 31.700 -0.492 0.000 0.787 134 E N -0.407 119.790 120.200 -0.006 0.000 2.479 134 E HA 0.088 4.683 4.350 0.409 0.000 0.193 134 E C 0.894 177.499 176.600 0.008 0.000 1.049 134 E CA -0.509 55.905 56.400 0.024 0.000 0.870 134 E CB -0.368 29.336 29.700 0.007 0.000 0.944 134 E HN 0.326 nan 8.360 nan 0.000 0.492 135 L N 1.443 122.645 121.223 -0.034 0.000 2.514 135 L HA -0.021 4.564 4.340 0.409 0.000 0.280 135 L C -0.398 176.438 176.870 -0.057 0.000 1.223 135 L CA 0.045 54.816 54.840 -0.115 0.000 0.864 135 L CB 0.588 42.473 42.059 -0.290 0.000 1.118 135 L HN -0.254 nan 8.230 nan 0.000 0.494 136 V N 5.195 125.072 119.914 -0.061 0.000 2.495 136 V HA 0.346 4.711 4.120 0.409 0.000 0.298 136 V C -0.053 176.030 176.094 -0.018 0.000 1.031 136 V CA -0.616 61.699 62.300 0.025 0.000 0.871 136 V CB 1.461 33.309 31.823 0.041 0.000 0.988 136 V HN 0.493 nan 8.190 nan 0.000 0.432 137 F N 4.760 124.700 119.950 -0.017 0.000 2.403 137 F HA 0.305 5.076 4.527 0.407 0.000 0.320 137 F C -1.011 174.797 175.800 0.012 0.000 1.176 137 F CA -1.351 56.646 58.000 -0.005 0.000 1.206 137 F CB 0.319 39.311 39.000 -0.013 0.000 1.235 137 F HN 0.353 nan 8.300 nan 0.000 0.565 138 P HA -0.179 nan 4.420 nan 0.000 0.218 138 P C 0.812 178.184 177.300 0.119 0.000 1.148 138 P CA 1.582 64.763 63.100 0.135 0.000 0.822 138 P CB -0.032 31.747 31.700 0.133 0.000 0.784 139 D N -1.666 118.814 120.400 0.134 0.000 2.349 139 D HA 0.026 4.911 4.640 0.409 0.000 0.224 139 D C 1.411 177.748 176.300 0.061 0.000 1.029 139 D CA 0.820 54.864 54.000 0.074 0.000 0.879 139 D CB -0.806 40.016 40.800 0.037 0.000 0.906 139 D HN 0.245 nan 8.370 nan 0.000 0.528 140 G N 0.064 108.917 108.800 0.089 0.000 2.194 140 G HA2 -0.266 3.939 3.960 0.409 0.000 0.236 140 G HA3 -0.266 3.939 3.960 0.409 0.000 0.236 140 G C -0.035 174.906 174.900 0.067 0.000 0.987 140 G CA 0.028 45.168 45.100 0.067 0.000 0.635 140 G HN 0.467 nan 8.290 nan 0.000 0.520 141 E N 0.516 120.761 120.200 0.076 0.000 2.354 141 E HA 0.522 5.117 4.350 0.409 0.000 0.269 141 E C 0.675 177.361 176.600 0.143 0.000 1.036 141 E CA -0.195 56.230 56.400 0.043 0.000 0.876 141 E CB 0.627 30.281 29.700 -0.076 0.000 1.009 141 E HN 0.373 nan 8.360 nan 0.000 0.416 142 M N 3.087 122.738 119.600 0.085 0.000 2.216 142 M HA 0.027 4.753 4.480 0.409 0.000 0.356 142 M C 1.050 177.430 176.300 0.134 0.000 1.205 142 M CA -0.367 55.001 55.300 0.113 0.000 1.122 142 M CB 0.992 33.624 32.600 0.053 0.000 1.571 142 M HN 0.563 nan 8.290 nan 0.000 0.464 143 L N 3.813 125.164 121.223 0.213 0.000 1.997 143 L HA -0.235 4.350 4.340 0.409 0.000 0.216 143 L C 2.416 179.263 176.870 -0.038 0.000 1.074 143 L CA 2.194 57.145 54.840 0.185 0.000 0.763 143 L CB -0.675 41.480 42.059 0.161 0.000 0.890 143 L HN 0.780 nan 8.230 nan 0.000 0.434 144 R N -0.998 119.497 120.500 -0.009 0.000 2.103 144 R HA -0.229 4.356 4.340 0.409 0.000 0.242 144 R C 2.314 178.513 176.300 -0.169 0.000 1.142 144 R CA 2.194 58.202 56.100 -0.154 0.000 0.960 144 R CB -0.250 30.108 30.300 0.097 0.000 0.858 144 R HN 0.609 nan 8.270 nan 0.000 0.439 145 Q N -0.112 119.639 119.800 -0.082 0.000 2.123 145 Q HA -0.085 4.500 4.340 0.409 0.000 0.199 145 Q C 2.205 178.145 176.000 -0.100 0.000 0.966 145 Q CA 1.381 57.138 55.803 -0.077 0.000 0.845 145 Q CB 0.018 28.721 28.738 -0.059 0.000 0.907 145 Q HN 0.423 nan 8.270 nan 0.000 0.439 146 I N 0.541 121.022 120.570 -0.148 0.000 2.163 146 I HA -0.318 4.097 4.170 0.409 0.000 0.243 146 I C 2.103 178.024 176.117 -0.327 0.000 1.085 146 I CA 1.139 62.304 61.300 -0.224 0.000 1.347 146 I CB -0.220 37.637 38.000 -0.239 0.000 1.044 146 I HN 0.223 nan 8.210 nan 0.000 0.408 147 L N -0.142 120.846 121.223 -0.392 0.000 2.042 147 L HA -0.281 4.304 4.340 0.409 0.000 0.210 147 L C 2.645 179.273 176.870 -0.404 0.000 1.076 147 L CA 1.608 56.109 54.840 -0.564 0.000 0.749 147 L CB -0.827 40.709 42.059 -0.871 0.000 0.893 147 L HN 0.368 nan 8.230 nan 0.000 0.432 148 H N -0.286 118.591 119.070 -0.322 0.000 2.254 148 H HA -0.221 4.580 4.556 0.408 0.000 0.294 148 H C 2.219 177.406 175.328 -0.236 0.000 1.071 148 H CA 2.623 58.544 56.048 -0.211 0.000 1.228 148 H CB -0.337 29.337 29.762 -0.148 0.000 1.358 148 H HN 0.059 nan 8.280 nan 0.000 0.495 149 T N 0.992 115.441 114.554 -0.176 0.000 2.653 149 T HA -0.184 4.411 4.350 0.409 0.000 0.268 149 T C 2.052 176.513 174.700 -0.397 0.000 1.035 149 T CA 1.839 63.810 62.100 -0.214 0.000 1.154 149 T CB -0.112 68.674 68.868 -0.137 0.000 0.862 149 T HN 0.311 nan 8.240 nan 0.000 0.441 150 R N 0.638 120.810 120.500 -0.548 0.000 2.153 150 R HA 0.322 4.907 4.340 0.409 0.000 0.218 150 R C 1.634 177.495 176.300 -0.733 0.000 1.072 150 R CA 0.741 56.348 56.100 -0.821 0.000 0.990 150 R CB -0.972 28.395 30.300 -1.554 0.000 0.889 150 R HN 0.446 nan 8.270 nan 0.000 0.452 151 A N 1.294 123.781 122.820 -0.555 0.000 2.745 151 A HA -0.205 4.360 4.320 0.409 0.000 0.296 151 A C -0.317 177.216 177.584 -0.085 0.000 1.500 151 A CA 0.340 52.214 52.037 -0.273 0.000 0.766 151 A CB -2.475 16.379 19.000 -0.243 0.000 1.030 151 A HN 0.167 nan 8.150 nan 0.000 0.489 152 F N 1.220 121.180 119.950 0.017 0.000 2.563 152 F HA 0.252 5.023 4.527 0.406 0.000 0.363 152 F C 1.094 177.064 175.800 0.283 0.000 1.123 152 F CA -0.382 57.684 58.000 0.108 0.000 1.307 152 F CB 0.248 39.266 39.000 0.030 0.000 1.115 152 F HN 0.360 nan 8.300 nan 0.000 0.592 153 D N 3.529 124.165 120.400 0.392 0.000 2.525 153 D HA -0.042 4.843 4.640 0.409 0.000 0.235 153 D C 0.462 176.889 176.300 0.212 0.000 1.137 153 D CA 0.256 54.397 54.000 0.235 0.000 0.868 153 D CB 0.551 41.435 40.800 0.140 0.000 1.180 153 D HN 0.292 nan 8.370 nan 0.000 0.465 154 K N 1.519 121.873 120.400 -0.077 0.000 2.336 154 K HA 0.187 4.752 4.320 0.409 0.000 0.262 154 K C 0.367 176.792 176.600 -0.293 0.000 0.992 154 K CA -0.232 55.728 56.287 -0.545 0.000 0.927 154 K CB 0.638 32.816 32.500 -0.537 0.000 0.956 154 K HN 0.323 nan 8.250 nan 0.000 0.495 155 L N 1.813 122.811 121.223 -0.374 0.000 2.375 155 L HA 0.240 4.825 4.340 0.409 0.000 0.268 155 L C 0.361 177.279 176.870 0.080 0.000 1.058 155 L CA -0.980 53.806 54.840 -0.089 0.000 0.803 155 L CB 0.672 42.615 42.059 -0.193 0.000 1.212 155 L HN 0.480 nan 8.230 nan 0.000 0.451 156 N N 1.612 120.415 118.700 0.171 0.000 2.479 156 N HA 0.217 5.202 4.740 0.409 0.000 0.285 156 N C -0.561 175.110 175.510 0.268 0.000 1.075 156 N CA -0.657 52.496 53.050 0.171 0.000 0.967 156 N CB 1.320 39.862 38.487 0.093 0.000 1.137 156 N HN 0.330 nan 8.380 nan 0.000 0.472 157 K N 0.850 121.343 120.400 0.156 0.000 2.382 157 K HA 0.016 4.581 4.320 0.409 0.000 0.275 157 K C 0.799 177.481 176.600 0.137 0.000 1.009 157 K CA -0.271 56.056 56.287 0.067 0.000 0.970 157 K CB 1.120 33.606 32.500 -0.022 0.000 0.934 157 K HN 0.554 nan 8.250 nan 0.000 0.479 158 W N 0.000 121.310 121.300 0.017 0.000 2.388 158 W HA 0.000 4.904 4.660 0.407 0.000 0.303 158 W CA 0.000 57.377 57.345 0.054 0.000 1.226 158 W CB 0.000 29.523 29.460 0.104 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535