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 3kap_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKVLILFGSS TGNTESIAQK LEELVAAGGH EVTLLNAAEA SADNLADGYD DATA SEQUENCE AVLMGCSAWG MEDLELQDDF APLFDEMENM GLKGKKLAAF ASGDMEYEHY DATA SEQUENCE CGAVPAIEEK ARGLGAEVIC EGLKIEGDAS SDPDAVSAFA EDVLKKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.741 174.600 0.235 0.000 1.055 2 S CA 0.000 58.332 58.200 0.220 0.000 1.107 2 S CB 0.000 63.351 63.200 0.252 0.000 0.593 3 K N 2.299 122.801 120.400 0.171 0.000 2.234 3 K HA 0.681 4.999 4.320 -0.003 0.000 0.277 3 K C -0.747 176.028 176.600 0.292 0.000 1.038 3 K CA -0.792 55.618 56.287 0.206 0.000 0.888 3 K CB 1.785 34.355 32.500 0.117 0.000 1.091 3 K HN 0.388 nan 8.250 nan 0.000 0.467 4 V N 4.271 124.334 119.914 0.249 0.000 2.483 4 V HA 0.308 4.426 4.120 -0.003 0.000 0.295 4 V C -0.636 175.492 176.094 0.057 0.000 1.035 4 V CA -1.028 61.356 62.300 0.140 0.000 0.896 4 V CB 1.471 33.316 31.823 0.037 0.000 0.986 4 V HN 0.550 nan 8.190 nan 0.000 0.447 5 L N 6.269 127.364 121.223 -0.213 0.000 2.295 5 L HA 0.650 4.988 4.340 -0.003 0.000 0.285 5 L C -0.590 176.217 176.870 -0.105 0.000 1.035 5 L CA 0.183 54.758 54.840 -0.442 0.000 0.806 5 L CB 1.169 42.616 42.059 -1.020 0.000 1.214 5 L HN 0.541 nan 8.230 nan 0.000 0.426 6 I N 6.188 126.769 120.570 0.019 0.000 2.382 6 I HA 0.333 4.501 4.170 -0.003 0.000 0.286 6 I C -0.927 175.352 176.117 0.271 0.000 1.002 6 I CA -0.457 60.960 61.300 0.195 0.000 1.135 6 I CB 1.590 39.702 38.000 0.187 0.000 1.288 6 I HN 0.434 nan 8.210 nan 0.000 0.448 7 L N 8.415 129.826 121.223 0.312 0.000 2.333 7 L HA 0.609 4.947 4.340 -0.003 0.000 0.280 7 L C -1.368 175.734 176.870 0.388 0.000 1.004 7 L CA -0.541 54.445 54.840 0.243 0.000 0.820 7 L CB 1.495 43.644 42.059 0.150 0.000 1.247 7 L HN 0.533 nan 8.230 nan 0.000 0.416 8 F N 2.209 122.302 119.950 0.239 0.000 2.599 8 F HA 0.870 5.395 4.527 -0.003 0.000 0.311 8 F C -0.220 175.704 175.800 0.208 0.000 1.076 8 F CA -1.049 57.056 58.000 0.176 0.000 0.937 8 F CB 1.615 40.749 39.000 0.223 0.000 1.282 8 F HN 0.379 nan 8.300 nan 0.000 0.460 9 G N 0.590 109.540 108.800 0.250 0.000 2.544 9 G HA2 0.526 4.484 3.960 -0.003 0.000 0.313 9 G HA3 0.526 4.484 3.960 -0.003 0.000 0.313 9 G C -1.732 173.319 174.900 0.252 0.000 1.316 9 G CA -0.915 44.309 45.100 0.206 0.000 0.944 9 G HN 0.836 nan 8.290 nan 0.000 0.489 10 S N 1.097 116.960 115.700 0.273 0.000 2.668 10 S HA 0.491 4.959 4.470 -0.003 0.000 0.277 10 S C 0.771 175.478 174.600 0.179 0.000 1.170 10 S CA -0.553 57.807 58.200 0.266 0.000 0.994 10 S CB 1.663 65.063 63.200 0.333 0.000 1.051 10 S HN 0.422 nan 8.310 nan 0.000 0.484 11 S N 1.989 117.785 115.700 0.160 0.000 2.421 11 S HA 0.002 4.470 4.470 -0.003 0.000 0.224 11 S C 1.724 176.370 174.600 0.078 0.000 1.035 11 S CA 1.149 59.366 58.200 0.028 0.000 0.953 11 S CB 0.088 63.153 63.200 -0.225 0.000 0.810 11 S HN 0.926 nan 8.310 nan 0.000 0.497 12 T N -2.296 112.350 114.554 0.152 0.000 3.085 12 T HA 0.509 4.857 4.350 -0.003 0.000 0.264 12 T C 1.243 175.999 174.700 0.094 0.000 1.019 12 T CA 0.689 62.859 62.100 0.115 0.000 0.910 12 T CB 0.661 69.615 68.868 0.143 0.000 1.059 12 T HN 0.480 nan 8.240 nan 0.000 0.542 13 G N 1.805 110.667 108.800 0.104 0.000 2.176 13 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.232 13 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.232 13 G C 0.920 175.844 174.900 0.041 0.000 0.986 13 G CA 0.215 45.357 45.100 0.069 0.000 0.643 13 G HN 0.458 nan 8.290 nan 0.000 0.522 14 N N 0.668 119.402 118.700 0.057 0.000 2.080 14 N HA -0.047 4.691 4.740 -0.003 0.000 0.189 14 N C 2.246 177.767 175.510 0.018 0.000 1.036 14 N CA 1.995 55.062 53.050 0.027 0.000 0.846 14 N CB -0.695 37.808 38.487 0.027 0.000 1.015 14 N HN 0.442 nan 8.380 nan 0.000 0.423 15 T N 1.000 115.587 114.554 0.053 0.000 2.867 15 T HA -0.099 4.249 4.350 -0.003 0.000 0.268 15 T C 1.724 176.442 174.700 0.030 0.000 1.057 15 T CA 0.868 63.026 62.100 0.097 0.000 1.136 15 T CB -0.011 68.925 68.868 0.114 0.000 0.874 15 T HN 0.384 nan 8.240 nan 0.000 0.466 16 E N 1.478 121.626 120.200 -0.087 0.000 2.058 16 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 16 E C 2.364 178.741 176.600 -0.372 0.000 0.997 16 E CA 1.552 57.654 56.400 -0.497 0.000 0.801 16 E CB -0.109 29.436 29.700 -0.257 0.000 0.746 16 E HN 0.596 nan 8.360 nan 0.000 0.450 17 S N 0.285 115.882 115.700 -0.172 0.000 2.399 17 S HA -0.168 4.299 4.470 -0.003 0.000 0.231 17 S C 2.023 176.534 174.600 -0.148 0.000 1.022 17 S CA 1.188 59.307 58.200 -0.135 0.000 0.983 17 S CB -0.571 62.587 63.200 -0.071 0.000 0.803 17 S HN 0.343 nan 8.310 nan 0.000 0.480 18 I N 2.281 122.769 120.570 -0.137 0.000 2.202 18 I HA -0.093 4.075 4.170 -0.003 0.000 0.242 18 I C 3.143 179.067 176.117 -0.321 0.000 1.091 18 I CA 1.087 62.281 61.300 -0.176 0.000 1.368 18 I CB -0.807 37.138 38.000 -0.092 0.000 1.058 18 I HN 0.420 nan 8.210 nan 0.000 0.410 19 A N 0.392 123.016 122.820 -0.328 0.000 1.908 19 A HA -0.307 4.011 4.320 -0.003 0.000 0.218 19 A C 2.254 179.678 177.584 -0.266 0.000 1.181 19 A CA 2.177 53.998 52.037 -0.360 0.000 0.627 19 A CB -0.649 18.173 19.000 -0.297 0.000 0.818 19 A HN 0.444 nan 8.150 nan 0.000 0.445 20 Q N 0.031 119.673 119.800 -0.262 0.000 2.046 20 Q HA -0.166 4.171 4.340 -0.003 0.000 0.200 20 Q C 1.981 177.910 176.000 -0.118 0.000 0.975 20 Q CA 2.375 58.080 55.803 -0.162 0.000 0.836 20 Q CB -0.313 28.334 28.738 -0.153 0.000 0.896 20 Q HN 0.467 nan 8.270 nan 0.000 0.428 21 K N -0.575 119.747 120.400 -0.129 0.000 2.097 21 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 21 K C 1.711 178.254 176.600 -0.095 0.000 1.049 21 K CA 0.873 57.104 56.287 -0.094 0.000 0.933 21 K CB -0.491 31.957 32.500 -0.087 0.000 0.717 21 K HN 0.259 nan 8.250 nan 0.000 0.442 22 L N 1.373 122.506 121.223 -0.150 0.000 2.093 22 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 22 L C 2.338 179.155 176.870 -0.087 0.000 1.085 22 L CA 1.691 56.449 54.840 -0.138 0.000 0.755 22 L CB -0.944 40.960 42.059 -0.259 0.000 0.904 22 L HN 0.370 nan 8.230 nan 0.000 0.435 23 E N 0.157 120.311 120.200 -0.076 0.000 2.058 23 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 23 E C 2.019 178.614 176.600 -0.009 0.000 0.997 23 E CA 1.760 58.146 56.400 -0.023 0.000 0.801 23 E CB -0.025 29.671 29.700 -0.007 0.000 0.746 23 E HN 0.625 nan 8.360 nan 0.000 0.450 24 E N 0.134 120.322 120.200 -0.021 0.000 2.038 24 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 24 E C 2.523 179.121 176.600 -0.004 0.000 1.000 24 E CA 1.376 57.770 56.400 -0.010 0.000 0.803 24 E CB -0.134 29.555 29.700 -0.018 0.000 0.750 24 E HN 0.311 nan 8.360 nan 0.000 0.448 25 L N 0.288 121.502 121.223 -0.014 0.000 2.156 25 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 25 L C 2.505 179.379 176.870 0.007 0.000 1.095 25 L CA 0.417 55.252 54.840 -0.008 0.000 0.770 25 L CB -0.175 41.873 42.059 -0.020 0.000 0.914 25 L HN 0.098 nan 8.230 nan 0.000 0.439 26 V N 0.050 119.965 119.914 0.002 0.000 2.488 26 V HA -0.157 3.961 4.120 -0.003 0.000 0.246 26 V C 2.723 178.889 176.094 0.121 0.000 1.046 26 V CA 1.537 63.855 62.300 0.031 0.000 1.053 26 V CB -0.523 31.281 31.823 -0.032 0.000 0.679 26 V HN 0.427 nan 8.190 nan 0.000 0.458 27 A N 0.241 123.108 122.820 0.077 0.000 1.898 27 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 27 A C 2.425 180.043 177.584 0.056 0.000 1.181 27 A CA 1.878 53.962 52.037 0.078 0.000 0.620 27 A CB -0.733 18.297 19.000 0.050 0.000 0.819 27 A HN 0.544 nan 8.150 nan 0.000 0.442 28 A N -0.444 122.400 122.820 0.040 0.000 1.978 28 A HA 0.096 4.414 4.320 -0.003 0.000 0.220 28 A C 2.240 179.840 177.584 0.026 0.000 1.170 28 A CA 1.747 53.798 52.037 0.023 0.000 0.636 28 A CB -1.233 17.776 19.000 0.015 0.000 0.810 28 A HN 0.818 nan 8.150 nan 0.000 0.448 29 G N -1.637 107.201 108.800 0.063 0.000 2.776 29 G HA2 0.340 4.298 3.960 -0.003 0.000 0.209 29 G HA3 0.340 4.298 3.960 -0.003 0.000 0.209 29 G C 1.048 175.933 174.900 -0.026 0.000 1.145 29 G CA 0.569 45.712 45.100 0.071 0.000 0.791 29 G HN 1.709 nan 8.290 nan 0.000 0.530 30 G N -0.383 108.376 108.800 -0.069 0.000 2.207 30 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.216 30 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.216 30 G C -0.201 174.453 174.900 -0.408 0.000 1.053 30 G CA -0.230 44.752 45.100 -0.197 0.000 0.764 30 G HN 0.618 nan 8.290 nan 0.000 0.495 31 H N -0.401 118.676 119.070 0.012 0.000 2.679 31 H HA 0.454 5.008 4.556 -0.004 0.000 0.367 31 H C -0.113 175.235 175.328 0.034 0.000 1.162 31 H CA -0.636 55.426 56.048 0.023 0.000 1.181 31 H CB 1.974 31.751 29.762 0.025 0.000 1.693 31 H HN 0.410 nan 8.280 nan 0.000 0.538 32 E N 2.118 122.407 120.200 0.148 0.000 2.257 32 E HA 0.318 4.666 4.350 -0.003 0.000 0.278 32 E C -1.142 175.554 176.600 0.159 0.000 1.049 32 E CA -0.418 56.053 56.400 0.118 0.000 0.876 32 E CB 0.527 30.283 29.700 0.093 0.000 1.035 32 E HN 0.201 nan 8.360 nan 0.000 0.419 33 V N 4.046 124.042 119.914 0.136 0.000 2.588 33 V HA 0.325 4.443 4.120 -0.003 0.000 0.304 33 V C -0.305 175.868 176.094 0.132 0.000 1.042 33 V CA -0.839 61.541 62.300 0.132 0.000 0.877 33 V CB 2.210 34.089 31.823 0.094 0.000 0.996 33 V HN 0.714 nan 8.190 nan 0.000 0.425 34 T N 5.657 120.294 114.554 0.139 0.000 2.792 34 T HA 0.538 4.886 4.350 -0.003 0.000 0.280 34 T C -0.539 174.218 174.700 0.096 0.000 0.990 34 T CA -0.328 61.850 62.100 0.129 0.000 0.960 34 T CB 1.256 70.234 68.868 0.183 0.000 0.939 34 T HN 0.394 nan 8.240 nan 0.000 0.439 35 L N 4.366 125.663 121.223 0.124 0.000 2.264 35 L HA 0.602 4.940 4.340 -0.003 0.000 0.289 35 L C -1.155 175.829 176.870 0.190 0.000 1.044 35 L CA -0.861 54.092 54.840 0.189 0.000 0.807 35 L CB 1.150 43.326 42.059 0.196 0.000 1.192 35 L HN 0.443 nan 8.230 nan 0.000 0.425 36 L N 5.670 126.999 121.223 0.177 0.000 2.406 36 L HA 0.444 4.782 4.340 -0.003 0.000 0.272 36 L C -0.360 176.346 176.870 -0.273 0.000 0.980 36 L CA -0.256 54.593 54.840 0.015 0.000 0.831 36 L CB 1.596 43.641 42.059 -0.023 0.000 1.253 36 L HN 0.474 nan 8.230 nan 0.000 0.406 37 N N 3.311 121.741 118.700 -0.451 0.000 2.520 37 N HA 0.208 4.946 4.740 -0.003 0.000 0.273 37 N C 0.925 176.151 175.510 -0.474 0.000 1.155 37 N CA 0.680 53.164 53.050 -0.943 0.000 0.967 37 N CB 2.046 40.241 38.487 -0.487 0.000 1.092 37 N HN 0.855 nan 8.380 nan 0.000 0.457 38 A N 3.924 126.488 122.820 -0.428 0.000 2.024 38 A HA -0.100 4.218 4.320 -0.003 0.000 0.220 38 A C 2.058 179.548 177.584 -0.156 0.000 1.164 38 A CA 1.838 53.753 52.037 -0.202 0.000 0.643 38 A CB -0.762 18.204 19.000 -0.057 0.000 0.806 38 A HN 0.801 nan 8.150 nan 0.000 0.451 39 A N 0.518 123.249 122.820 -0.149 0.000 2.024 39 A HA -0.150 4.168 4.320 -0.003 0.000 0.220 39 A C 1.626 179.160 177.584 -0.083 0.000 1.164 39 A CA 1.575 53.555 52.037 -0.095 0.000 0.643 39 A CB -0.386 18.569 19.000 -0.075 0.000 0.806 39 A HN 0.785 nan 8.150 nan 0.000 0.451 40 E N -1.172 118.971 120.200 -0.096 0.000 2.789 40 E HA 0.592 4.939 4.350 -0.003 0.000 0.208 40 E C 0.093 176.653 176.600 -0.067 0.000 0.988 40 E CA 0.081 56.441 56.400 -0.067 0.000 1.092 40 E CB 0.173 29.844 29.700 -0.048 0.000 1.066 40 E HN 0.398 nan 8.360 nan 0.000 0.465 41 A N 0.728 123.494 122.820 -0.090 0.000 2.311 41 A HA 0.712 5.030 4.320 -0.003 0.000 0.334 41 A C -0.417 177.118 177.584 -0.082 0.000 1.139 41 A CA -0.687 51.299 52.037 -0.085 0.000 0.830 41 A CB 1.595 20.524 19.000 -0.118 0.000 1.234 41 A HN 0.126 nan 8.150 nan 0.000 0.483 42 S N -0.056 115.604 115.700 -0.067 0.000 2.561 42 S HA 0.520 4.988 4.470 -0.003 0.000 0.303 42 S C 0.886 175.445 174.600 -0.067 0.000 1.110 42 S CA 0.034 58.197 58.200 -0.062 0.000 1.034 42 S CB 1.727 64.904 63.200 -0.039 0.000 1.010 42 S HN 1.233 nan 8.310 nan 0.000 0.482 43 A N 2.177 124.946 122.820 -0.084 0.000 1.969 43 A HA 0.145 4.463 4.320 -0.003 0.000 0.218 43 A C 1.177 178.728 177.584 -0.056 0.000 1.169 43 A CA 1.349 53.333 52.037 -0.089 0.000 0.635 43 A CB -1.342 17.592 19.000 -0.109 0.000 0.810 43 A HN 0.965 nan 8.150 nan 0.000 0.445 44 D N -0.060 120.313 120.400 -0.043 0.000 2.389 44 D HA 0.353 4.991 4.640 -0.003 0.000 0.263 44 D C 0.291 176.584 176.300 -0.012 0.000 1.255 44 D CA 0.328 54.310 54.000 -0.029 0.000 0.914 44 D CB -1.246 39.538 40.800 -0.026 0.000 1.116 44 D HN 0.522 nan 8.370 nan 0.000 0.502 45 N N 0.120 118.816 118.700 -0.007 0.000 2.721 45 N HA -0.207 4.531 4.740 -0.003 0.000 0.249 45 N C 1.170 176.702 175.510 0.037 0.000 1.072 45 N CA 0.368 53.425 53.050 0.012 0.000 0.710 45 N CB -0.615 37.879 38.487 0.010 0.000 0.993 45 N HN 0.555 nan 8.380 nan 0.000 0.547 46 L N -0.007 121.234 121.223 0.030 0.000 2.131 46 L HA 0.000 4.338 4.340 -0.003 0.000 0.210 46 L C 2.081 179.034 176.870 0.139 0.000 1.092 46 L CA 2.391 57.265 54.840 0.056 0.000 0.759 46 L CB -0.509 41.548 42.059 -0.002 0.000 0.903 46 L HN 0.399 nan 8.230 nan 0.000 0.435 47 A N -1.667 121.228 122.820 0.124 0.000 2.238 47 A HA 0.017 4.335 4.320 -0.003 0.000 0.208 47 A C 0.399 178.135 177.584 0.255 0.000 1.177 47 A CA -0.060 52.103 52.037 0.209 0.000 0.804 47 A CB -0.815 18.255 19.000 0.117 0.000 0.823 47 A HN 0.398 nan 8.150 nan 0.000 0.482 48 D N 0.014 120.506 120.400 0.153 0.000 2.401 48 D HA 0.402 5.040 4.640 -0.003 0.000 0.254 48 D C 1.261 177.533 176.300 -0.047 0.000 1.192 48 D CA 1.627 55.661 54.000 0.057 0.000 0.885 48 D CB 0.575 41.390 40.800 0.025 0.000 1.147 48 D HN 0.396 nan 8.370 nan 0.000 0.478 49 G N 1.522 110.259 108.800 -0.106 0.000 2.175 49 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.244 49 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.244 49 G C -0.227 174.428 174.900 -0.409 0.000 0.982 49 G CA -0.206 44.731 45.100 -0.272 0.000 0.641 49 G HN 0.434 nan 8.290 nan 0.000 0.527 50 Y N 0.287 120.602 120.300 0.025 0.000 2.509 50 Y HA 0.569 5.118 4.550 -0.002 0.000 0.341 50 Y C 0.962 176.879 175.900 0.029 0.000 1.038 50 Y CA -0.836 57.283 58.100 0.032 0.000 1.089 50 Y CB 1.454 39.937 38.460 0.037 0.000 1.241 50 Y HN -0.023 nan 8.280 nan 0.000 0.468 51 D N 0.949 121.471 120.400 0.204 0.000 2.301 51 D HA 0.248 4.886 4.640 -0.003 0.000 0.206 51 D C -0.018 176.346 176.300 0.105 0.000 0.979 51 D CA 0.642 54.714 54.000 0.120 0.000 0.874 51 D CB 0.643 41.498 40.800 0.092 0.000 0.968 51 D HN 0.455 nan 8.370 nan 0.000 0.510 52 A N 0.549 123.441 122.820 0.119 0.000 2.520 52 A HA 0.560 4.877 4.320 -0.003 0.000 0.298 52 A C -1.135 176.483 177.584 0.057 0.000 1.051 52 A CA -0.534 51.543 52.037 0.067 0.000 0.690 52 A CB 2.031 21.041 19.000 0.017 0.000 1.281 52 A HN -0.099 nan 8.150 nan 0.000 0.402 53 V N 2.662 122.606 119.914 0.050 0.000 2.487 53 V HA 0.447 4.565 4.120 -0.003 0.000 0.298 53 V C -0.553 175.607 176.094 0.110 0.000 1.028 53 V CA -0.325 61.997 62.300 0.037 0.000 0.860 53 V CB 1.451 33.292 31.823 0.029 0.000 0.991 53 V HN 0.739 nan 8.190 nan 0.000 0.427 54 L N 5.894 127.219 121.223 0.169 0.000 2.280 54 L HA 0.635 4.973 4.340 -0.003 0.000 0.287 54 L C -0.393 176.729 176.870 0.420 0.000 1.023 54 L CA -0.160 54.882 54.840 0.336 0.000 0.819 54 L CB 1.299 43.577 42.059 0.365 0.000 1.212 54 L HN 0.535 nan 8.230 nan 0.000 0.420 55 M N 2.508 122.253 119.600 0.241 0.000 2.456 55 M HA 0.777 5.255 4.480 -0.003 0.000 0.324 55 M C 0.069 175.969 176.300 -0.666 0.000 1.124 55 M CA -0.445 54.872 55.300 0.029 0.000 0.959 55 M CB 2.568 35.297 32.600 0.214 0.000 1.692 55 M HN 0.618 nan 8.290 nan 0.000 0.444 56 G N 1.045 109.178 108.800 -1.111 0.000 2.703 56 G HA2 0.739 4.697 3.960 -0.003 0.000 0.294 56 G HA3 0.739 4.697 3.960 -0.003 0.000 0.294 56 G C -1.710 172.563 174.900 -1.045 0.000 1.451 56 G CA -0.693 43.508 45.100 -1.498 0.000 0.869 56 G HN 1.183 nan 8.290 nan 0.000 0.516 57 C N -0.521 118.279 119.300 -0.833 0.000 3.292 57 C HA 0.896 5.353 4.460 -0.003 0.000 0.338 57 C C 0.342 175.126 174.990 -0.343 0.000 1.323 57 C CA -0.291 58.416 59.018 -0.517 0.000 1.232 57 C CB 1.156 28.483 27.740 -0.689 0.000 1.517 57 C HN 1.613 nan 8.230 nan 0.000 0.470 58 S N 1.505 117.119 115.700 -0.143 0.000 2.603 58 S HA 0.732 5.200 4.470 -0.003 0.000 0.268 58 S C 0.018 174.479 174.600 -0.233 0.000 1.317 58 S CA 0.225 58.314 58.200 -0.184 0.000 1.012 58 S CB 1.004 64.189 63.200 -0.025 0.000 0.926 58 S HN 2.261 nan 8.310 nan 0.000 0.539 59 A N 0.329 122.848 122.820 -0.502 0.000 2.340 59 A HA 0.717 5.034 4.320 -0.003 0.000 0.331 59 A C -0.859 176.265 177.584 -0.767 0.000 1.140 59 A CA -0.977 50.820 52.037 -0.400 0.000 0.801 59 A CB 0.503 19.317 19.000 -0.309 0.000 1.234 59 A HN 1.026 nan 8.150 nan 0.000 0.469 60 W N 0.702 121.909 121.300 -0.154 0.000 2.036 60 W HA 0.352 5.010 4.660 -0.004 0.000 0.298 60 W C 1.250 177.714 176.519 -0.093 0.000 0.885 60 W CA 0.339 57.601 57.345 -0.138 0.000 1.488 60 W CB 1.048 30.445 29.460 -0.104 0.000 1.079 60 W HN 0.820 nan 8.180 nan 0.000 0.506 61 G N -0.251 108.559 108.800 0.016 0.000 3.377 61 G HA2 0.270 4.228 3.960 -0.003 0.000 0.257 61 G HA3 0.270 4.228 3.960 -0.003 0.000 0.257 61 G C 0.875 175.806 174.900 0.052 0.000 1.038 61 G CA 0.252 45.370 45.100 0.031 0.000 0.809 61 G HN 0.038 nan 8.290 nan 0.000 0.526 62 M N -0.054 119.608 119.600 0.103 0.000 7.319 62 M HA -0.400 4.078 4.480 -0.003 0.000 0.288 62 M C 2.185 178.627 176.300 0.235 0.000 0.480 62 M CA 2.832 58.256 55.300 0.207 0.000 1.311 62 M CB -1.198 31.526 32.600 0.206 0.000 0.421 62 M HN 0.331 nan 8.290 nan 0.000 0.490 63 E N 0.435 120.736 120.200 0.168 0.000 2.153 63 E HA -0.070 4.278 4.350 -0.003 0.000 0.194 63 E C 0.648 177.368 176.600 0.199 0.000 0.988 63 E CA 2.010 58.518 56.400 0.180 0.000 0.811 63 E CB -0.452 29.310 29.700 0.102 0.000 0.746 63 E HN 0.684 nan 8.360 nan 0.000 0.466 64 D N -1.240 119.173 120.400 0.022 0.000 2.299 64 D HA 0.450 5.088 4.640 -0.003 0.000 0.243 64 D C -0.695 175.322 176.300 -0.472 0.000 0.982 64 D CA -0.714 53.201 54.000 -0.140 0.000 0.924 64 D CB 1.880 42.644 40.800 -0.060 0.000 1.238 64 D HN 0.220 nan 8.370 nan 0.000 0.484 65 L N 1.408 122.275 121.223 -0.593 0.000 2.319 65 L HA 0.209 4.546 4.340 -0.003 0.000 0.280 65 L C -0.150 176.581 176.870 -0.230 0.000 1.099 65 L CA 0.460 54.987 54.840 -0.521 0.000 0.828 65 L CB 0.434 42.256 42.059 -0.395 0.000 1.150 65 L HN 0.344 nan 8.230 nan 0.000 0.442 66 E N 4.441 124.546 120.200 -0.159 0.000 2.260 66 E HA 0.346 4.694 4.350 -0.003 0.000 0.266 66 E C -1.527 175.070 176.600 -0.005 0.000 0.887 66 E CA -0.861 55.511 56.400 -0.047 0.000 0.777 66 E CB 1.292 31.002 29.700 0.016 0.000 1.205 66 E HN 0.484 nan 8.360 nan 0.000 0.414 67 L N 2.718 123.933 121.223 -0.012 0.000 2.439 67 L HA 0.184 4.522 4.340 -0.003 0.000 0.261 67 L C 0.632 177.606 176.870 0.174 0.000 1.153 67 L CA 0.129 54.986 54.840 0.028 0.000 0.808 67 L CB 0.958 42.992 42.059 -0.040 0.000 1.126 67 L HN 0.630 nan 8.230 nan 0.000 0.460 68 Q N 1.574 121.529 119.800 0.259 0.000 2.368 68 Q HA -0.134 4.204 4.340 -0.003 0.000 0.331 68 Q C 0.415 176.451 176.000 0.060 0.000 1.086 68 Q CA 0.302 56.217 55.803 0.186 0.000 1.031 68 Q CB 0.603 29.476 28.738 0.224 0.000 1.125 68 Q HN 0.567 nan 8.270 nan 0.000 0.389 69 D N 3.320 123.670 120.400 -0.083 0.000 2.149 69 D HA -0.212 4.426 4.640 -0.003 0.000 0.194 69 D C 0.777 177.067 176.300 -0.017 0.000 1.001 69 D CA 1.534 55.495 54.000 -0.065 0.000 0.849 69 D CB 0.241 40.963 40.800 -0.130 0.000 0.939 69 D HN 0.600 nan 8.370 nan 0.000 0.449 70 D N -0.751 119.647 120.400 -0.003 0.000 2.224 70 D HA -0.085 4.553 4.640 -0.003 0.000 0.205 70 D C 1.804 178.119 176.300 0.026 0.000 0.965 70 D CA 0.270 54.268 54.000 -0.004 0.000 0.852 70 D CB -0.179 40.611 40.800 -0.016 0.000 0.947 70 D HN 0.220 nan 8.370 nan 0.000 0.494 71 F N 1.568 121.495 119.950 -0.040 0.000 2.317 71 F HA 0.157 4.683 4.527 -0.002 0.000 0.293 71 F C 2.276 178.094 175.800 0.029 0.000 1.085 71 F CA 0.535 58.523 58.000 -0.019 0.000 1.390 71 F CB 0.030 39.014 39.000 -0.027 0.000 1.077 71 F HN -0.130 nan 8.300 nan 0.000 0.517 72 A N 1.730 124.663 122.820 0.189 0.000 1.892 72 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 72 A C -0.250 177.390 177.584 0.093 0.000 1.188 72 A CA 2.021 54.159 52.037 0.167 0.000 0.631 72 A CB -2.330 16.735 19.000 0.107 0.000 0.822 72 A HN 0.360 nan 8.150 nan 0.000 0.447 73 P HA -0.122 nan 4.420 nan 0.000 0.217 73 P C 1.329 178.576 177.300 -0.088 0.000 1.150 73 P CA 0.844 63.925 63.100 -0.032 0.000 0.832 73 P CB -0.126 31.545 31.700 -0.048 0.000 0.787 74 L N -1.598 119.512 121.223 -0.189 0.000 2.093 74 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 74 L C 2.624 179.335 176.870 -0.264 0.000 1.085 74 L CA 1.459 56.121 54.840 -0.297 0.000 0.755 74 L CB -1.764 39.980 42.059 -0.525 0.000 0.904 74 L HN -0.126 nan 8.230 nan 0.000 0.435 75 F N 0.694 120.440 119.950 -0.341 0.000 2.102 75 F HA -0.258 4.267 4.527 -0.002 0.000 0.298 75 F C 2.220 177.983 175.800 -0.061 0.000 1.105 75 F CA 1.661 59.592 58.000 -0.116 0.000 1.239 75 F CB -0.089 38.963 39.000 0.087 0.000 0.991 75 F HN 0.157 nan 8.300 nan 0.000 0.474 76 D N 0.245 120.617 120.400 -0.046 0.000 2.221 76 D HA -0.168 4.470 4.640 -0.003 0.000 0.204 76 D C 1.252 177.449 176.300 -0.172 0.000 0.982 76 D CA 1.380 55.311 54.000 -0.115 0.000 0.857 76 D CB -0.357 40.443 40.800 0.001 0.000 0.934 76 D HN 0.535 nan 8.370 nan 0.000 0.475 77 E N -0.389 119.715 120.200 -0.160 0.000 2.423 77 E HA 0.160 4.508 4.350 -0.003 0.000 0.198 77 E C 1.364 177.869 176.600 -0.159 0.000 1.038 77 E CA -0.329 55.987 56.400 -0.139 0.000 1.011 77 E CB 0.257 29.893 29.700 -0.106 0.000 1.118 77 E HN 0.154 nan 8.360 nan 0.000 0.451 78 M N 0.545 120.010 119.600 -0.225 0.000 2.202 78 M HA -0.213 4.265 4.480 -0.003 0.000 0.262 78 M C 2.030 178.251 176.300 -0.132 0.000 1.063 78 M CA 1.517 56.700 55.300 -0.195 0.000 1.097 78 M CB 0.119 32.549 32.600 -0.283 0.000 1.382 78 M HN 0.139 nan 8.290 nan 0.000 0.413 79 E N 0.056 120.178 120.200 -0.130 0.000 2.209 79 E HA -0.222 4.126 4.350 -0.003 0.000 0.196 79 E C 0.953 177.516 176.600 -0.063 0.000 0.993 79 E CA 1.220 57.568 56.400 -0.087 0.000 0.819 79 E CB 0.087 29.737 29.700 -0.082 0.000 0.745 79 E HN 0.551 nan 8.360 nan 0.000 0.477 80 N N -0.397 118.263 118.700 -0.067 0.000 2.422 80 N HA 0.013 4.751 4.740 -0.003 0.000 0.181 80 N C 1.271 176.758 175.510 -0.038 0.000 1.080 80 N CA 0.461 53.481 53.050 -0.049 0.000 0.893 80 N CB 0.061 38.517 38.487 -0.052 0.000 0.973 80 N HN 0.255 nan 8.380 nan 0.000 0.456 81 M N -0.677 118.898 119.600 -0.042 0.000 2.319 81 M HA 0.059 4.537 4.480 -0.003 0.000 0.265 81 M C 0.636 176.937 176.300 0.002 0.000 1.068 81 M CA 0.858 56.143 55.300 -0.024 0.000 1.118 81 M CB 0.039 32.619 32.600 -0.032 0.000 1.395 81 M HN 0.223 nan 8.290 nan 0.000 0.435 82 G N 0.797 109.596 108.800 -0.001 0.000 2.325 82 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.248 82 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.248 82 G C 0.087 175.001 174.900 0.023 0.000 1.108 82 G CA -0.523 44.584 45.100 0.012 0.000 0.881 82 G HN 0.262 nan 8.290 nan 0.000 0.494 83 L N 0.111 121.343 121.223 0.015 0.000 2.509 83 L HA 0.317 4.655 4.340 -0.003 0.000 0.222 83 L C 1.792 178.676 176.870 0.024 0.000 1.123 83 L CA 0.868 55.723 54.840 0.025 0.000 0.856 83 L CB -0.103 41.966 42.059 0.018 0.000 0.985 83 L HN 0.489 nan 8.230 nan 0.000 0.456 84 K N -0.192 120.217 120.400 0.015 0.000 2.447 84 K HA 0.256 4.574 4.320 -0.003 0.000 0.281 84 K C 1.246 177.858 176.600 0.019 0.000 1.031 84 K CA 0.911 57.206 56.287 0.014 0.000 1.019 84 K CB 0.090 32.595 32.500 0.008 0.000 0.918 84 K HN 0.294 nan 8.250 nan 0.000 0.476 85 G N 3.026 111.839 108.800 0.020 0.000 2.304 85 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.252 85 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.252 85 G C -0.100 174.817 174.900 0.029 0.000 1.014 85 G CA 0.413 45.527 45.100 0.022 0.000 0.619 85 G HN 0.550 nan 8.290 nan 0.000 0.525 86 K N 1.224 121.645 120.400 0.036 0.000 2.219 86 K HA 0.589 4.906 4.320 -0.003 0.000 0.258 86 K C 0.756 177.381 176.600 0.043 0.000 1.008 86 K CA 0.044 56.358 56.287 0.047 0.000 0.928 86 K CB 0.492 33.028 32.500 0.060 0.000 0.983 86 K HN 0.330 nan 8.250 nan 0.000 0.484 87 K N 1.339 121.765 120.400 0.043 0.000 2.144 87 K HA 0.465 4.783 4.320 -0.003 0.000 0.270 87 K C -0.680 175.949 176.600 0.047 0.000 1.005 87 K CA -0.600 55.709 56.287 0.036 0.000 0.932 87 K CB 0.836 33.348 32.500 0.020 0.000 1.021 87 K HN 0.363 nan 8.250 nan 0.000 0.462 88 L N 0.699 121.955 121.223 0.055 0.000 2.466 88 L HA 0.715 5.053 4.340 -0.003 0.000 0.258 88 L C -1.912 175.021 176.870 0.104 0.000 0.973 88 L CA -0.383 54.506 54.840 0.082 0.000 0.826 88 L CB 2.108 44.218 42.059 0.085 0.000 1.372 88 L HN 0.795 nan 8.230 nan 0.000 0.409 89 A N 2.816 125.734 122.820 0.163 0.000 2.515 89 A HA 0.957 5.275 4.320 -0.003 0.000 0.298 89 A C -1.375 176.402 177.584 0.321 0.000 1.059 89 A CA -0.076 52.114 52.037 0.256 0.000 0.698 89 A CB 1.747 20.924 19.000 0.296 0.000 1.289 89 A HN 1.064 nan 8.150 nan 0.000 0.404 90 A N 0.705 123.690 122.820 0.276 0.000 2.337 90 A HA 0.985 5.303 4.320 -0.003 0.000 0.331 90 A C -0.622 177.007 177.584 0.074 0.000 1.137 90 A CA -0.480 51.617 52.037 0.100 0.000 0.807 90 A CB 0.468 19.462 19.000 -0.010 0.000 1.250 90 A HN 1.858 nan 8.150 nan 0.000 0.468 91 F N -1.537 118.308 119.950 -0.174 0.000 2.662 91 F HA 0.913 5.437 4.527 -0.004 0.000 0.312 91 F C -0.345 175.295 175.800 -0.268 0.000 1.113 91 F CA -0.734 57.071 58.000 -0.325 0.000 0.951 91 F CB 1.522 40.325 39.000 -0.330 0.000 1.344 91 F HN 1.059 nan 8.300 nan 0.000 0.462 92 A N 0.909 123.645 122.820 -0.140 0.000 2.594 92 A HA 0.661 4.979 4.320 -0.003 0.000 0.296 92 A C -1.541 175.953 177.584 -0.150 0.000 1.061 92 A CA -0.436 51.470 52.037 -0.219 0.000 0.689 92 A CB 1.285 20.087 19.000 -0.331 0.000 1.280 92 A HN 1.186 nan 8.150 nan 0.000 0.406 93 S N 0.006 115.630 115.700 -0.128 0.000 2.525 93 S HA 0.859 5.327 4.470 -0.003 0.000 0.290 93 S C 0.267 174.761 174.600 -0.177 0.000 1.152 93 S CA 0.426 58.565 58.200 -0.101 0.000 1.072 93 S CB 1.238 64.411 63.200 -0.045 0.000 1.027 93 S HN 2.183 nan 8.310 nan 0.000 0.500 94 G N 1.667 110.394 108.800 -0.122 0.000 2.706 94 G HA2 0.515 4.473 3.960 -0.003 0.000 0.307 94 G HA3 0.515 4.473 3.960 -0.003 0.000 0.307 94 G C -2.142 172.829 174.900 0.118 0.000 1.307 94 G CA -0.465 44.562 45.100 -0.123 0.000 0.790 94 G HN 0.631 nan 8.290 nan 0.000 0.503 95 D N -0.612 119.909 120.400 0.202 0.000 2.855 95 D HA 0.331 4.969 4.640 -0.003 0.000 0.241 95 D C 0.985 177.417 176.300 0.219 0.000 1.277 95 D CA -0.602 53.513 54.000 0.192 0.000 0.918 95 D CB 1.988 42.878 40.800 0.150 0.000 1.462 95 D HN 0.251 nan 8.370 nan 0.000 0.559 96 M N 1.686 121.207 119.600 -0.132 0.000 2.460 96 M HA -0.050 4.428 4.480 -0.003 0.000 0.263 96 M C 1.288 177.512 176.300 -0.128 0.000 1.071 96 M CA 0.764 55.837 55.300 -0.377 0.000 1.096 96 M CB 0.255 32.503 32.600 -0.588 0.000 1.408 96 M HN 0.369 nan 8.290 nan 0.000 0.463 97 E N -0.167 120.008 120.200 -0.041 0.000 2.333 97 E HA -0.073 4.275 4.350 -0.003 0.000 0.198 97 E C -0.167 176.329 176.600 -0.174 0.000 1.007 97 E CA 0.944 57.273 56.400 -0.119 0.000 0.845 97 E CB -0.101 29.491 29.700 -0.180 0.000 0.766 97 E HN 0.486 nan 8.360 nan 0.000 0.507 98 Y N 0.818 121.099 120.300 -0.031 0.000 2.453 98 Y HA 0.210 4.758 4.550 -0.003 0.000 0.326 98 Y C 1.005 176.915 175.900 0.018 0.000 1.186 98 Y CA -0.927 57.168 58.100 -0.008 0.000 1.200 98 Y CB 0.946 39.394 38.460 -0.020 0.000 1.247 98 Y HN -0.224 nan 8.280 nan 0.000 0.482 99 E N 0.175 120.490 120.200 0.191 0.000 2.409 99 E HA 0.036 4.384 4.350 -0.003 0.000 0.257 99 E C -0.870 175.848 176.600 0.198 0.000 1.150 99 E CA -0.064 56.408 56.400 0.120 0.000 0.942 99 E CB 0.042 29.812 29.700 0.116 0.000 0.979 99 E HN 0.665 nan 8.360 nan 0.000 0.447 100 H N -0.764 118.339 119.070 0.055 0.000 2.692 100 H HA -0.241 4.313 4.556 -0.003 0.000 0.316 100 H C -0.848 174.480 175.328 0.001 0.000 1.176 100 H CA 0.303 56.357 56.048 0.009 0.000 1.142 100 H CB -1.958 27.785 29.762 -0.033 0.000 1.475 100 H HN 0.352 nan 8.280 nan 0.000 0.423 101 Y N 0.446 120.744 120.300 -0.003 0.000 2.745 101 Y HA 0.038 4.586 4.550 -0.003 0.000 0.335 101 Y C 0.857 176.719 175.900 -0.063 0.000 1.212 101 Y CA 0.097 58.176 58.100 -0.036 0.000 1.535 101 Y CB -0.168 38.271 38.460 -0.034 0.000 1.220 101 Y HN 0.654 nan 8.280 nan 0.000 0.531 102 C N 4.229 123.140 119.300 -0.648 0.000 4.268 102 C HA -0.233 4.225 4.460 -0.003 0.000 0.299 102 C C 2.130 176.911 174.990 -0.348 0.000 1.429 102 C CA 0.829 59.493 59.018 -0.590 0.000 2.018 102 C CB -2.305 24.935 27.740 -0.833 0.000 1.277 102 C HN 1.180 nan 8.230 nan 0.000 0.767 103 G N -0.049 108.623 108.800 -0.213 0.000 2.499 103 G HA2 0.016 3.973 3.960 -0.003 0.000 0.221 103 G HA3 0.016 3.973 3.960 -0.003 0.000 0.221 103 G C 1.567 176.358 174.900 -0.182 0.000 1.109 103 G CA 0.976 46.010 45.100 -0.110 0.000 0.749 103 G HN 1.100 nan 8.290 nan 0.000 0.568 104 A N 0.001 122.659 122.820 -0.270 0.000 1.972 104 A HA 0.123 4.441 4.320 -0.003 0.000 0.219 104 A C 2.568 179.992 177.584 -0.267 0.000 1.169 104 A CA 1.601 53.438 52.037 -0.333 0.000 0.635 104 A CB -0.376 18.367 19.000 -0.429 0.000 0.810 104 A HN 0.246 nan 8.150 nan 0.000 0.446 105 V N 1.199 120.972 119.914 -0.236 0.000 2.223 105 V HA -0.157 3.961 4.120 -0.003 0.000 0.244 105 V C -0.003 176.040 176.094 -0.084 0.000 1.045 105 V CA 2.458 64.657 62.300 -0.169 0.000 1.000 105 V CB -1.502 30.213 31.823 -0.180 0.000 0.635 105 V HN 0.443 nan 8.190 nan 0.000 0.445 106 P HA -0.175 nan 4.420 nan 0.000 0.218 106 P C 1.505 178.816 177.300 0.019 0.000 1.148 106 P CA 2.249 65.342 63.100 -0.012 0.000 0.822 106 P CB -0.073 31.621 31.700 -0.009 0.000 0.784 107 A N -0.251 122.563 122.820 -0.011 0.000 1.897 107 A HA -0.097 4.221 4.320 -0.003 0.000 0.215 107 A C 2.364 180.078 177.584 0.217 0.000 1.181 107 A CA 1.109 53.176 52.037 0.049 0.000 0.620 107 A CB -1.403 17.513 19.000 -0.140 0.000 0.821 107 A HN 0.113 nan 8.150 nan 0.000 0.443 108 I N -0.547 120.118 120.570 0.158 0.000 2.202 108 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 108 I C 2.499 178.726 176.117 0.182 0.000 1.091 108 I CA 1.431 62.906 61.300 0.292 0.000 1.368 108 I CB -0.395 37.693 38.000 0.147 0.000 1.058 108 I HN 0.405 nan 8.210 nan 0.000 0.410 109 E N 0.544 120.807 120.200 0.104 0.000 2.058 109 E HA -0.289 4.059 4.350 -0.003 0.000 0.194 109 E C 2.122 178.772 176.600 0.083 0.000 0.997 109 E CA 1.499 57.949 56.400 0.084 0.000 0.801 109 E CB -0.185 29.551 29.700 0.060 0.000 0.746 109 E HN 0.464 nan 8.360 nan 0.000 0.450 110 E N 1.689 121.942 120.200 0.089 0.000 2.031 110 E HA -0.295 4.053 4.350 -0.003 0.000 0.193 110 E C 2.053 178.701 176.600 0.080 0.000 0.994 110 E CA 1.572 58.020 56.400 0.080 0.000 0.800 110 E CB -0.061 29.690 29.700 0.086 0.000 0.752 110 E HN -0.004 nan 8.360 nan 0.000 0.447 111 K N 0.526 120.995 120.400 0.116 0.000 2.057 111 K HA -0.098 4.220 4.320 -0.003 0.000 0.207 111 K C 2.063 178.674 176.600 0.019 0.000 1.049 111 K CA 1.562 57.876 56.287 0.045 0.000 0.931 111 K CB -0.388 32.119 32.500 0.012 0.000 0.714 111 K HN 0.213 nan 8.250 nan 0.000 0.440 112 A N 0.844 123.697 122.820 0.055 0.000 1.898 112 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 112 A C 2.126 179.730 177.584 0.033 0.000 1.181 112 A CA 1.527 53.590 52.037 0.043 0.000 0.620 112 A CB -0.492 18.549 19.000 0.069 0.000 0.819 112 A HN 0.329 nan 8.150 nan 0.000 0.442 113 R N -0.929 119.595 120.500 0.039 0.000 2.083 113 R HA -0.140 4.197 4.340 -0.003 0.000 0.237 113 R C 2.359 178.671 176.300 0.020 0.000 1.137 113 R CA 1.282 57.400 56.100 0.031 0.000 0.951 113 R CB -0.706 29.614 30.300 0.034 0.000 0.851 113 R HN 0.545 nan 8.270 nan 0.000 0.434 114 G N 0.623 109.433 108.800 0.016 0.000 2.462 114 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.220 114 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.220 114 G C 1.189 176.087 174.900 -0.004 0.000 1.121 114 G CA 0.538 45.641 45.100 0.006 0.000 0.758 114 G HN 0.202 nan 8.290 nan 0.000 0.559 115 L N 0.130 121.349 121.223 -0.007 0.000 2.628 115 L HA 0.342 4.680 4.340 -0.003 0.000 0.229 115 L C 1.832 178.701 176.870 -0.001 0.000 1.137 115 L CA 0.345 55.178 54.840 -0.012 0.000 0.909 115 L CB 0.187 42.230 42.059 -0.026 0.000 1.137 115 L HN 0.324 nan 8.230 nan 0.000 0.470 116 G N 0.069 108.873 108.800 0.006 0.000 2.157 116 G HA2 -0.238 3.719 3.960 -0.003 0.000 0.239 116 G HA3 -0.238 3.719 3.960 -0.003 0.000 0.239 116 G C 0.356 175.267 174.900 0.017 0.000 0.982 116 G CA -0.025 45.081 45.100 0.011 0.000 0.650 116 G HN 0.479 nan 8.290 nan 0.000 0.527 117 A N -0.148 122.685 122.820 0.021 0.000 2.304 117 A HA 0.668 4.986 4.320 -0.003 0.000 0.271 117 A C 0.446 178.049 177.584 0.031 0.000 1.091 117 A CA 0.408 52.463 52.037 0.030 0.000 0.812 117 A CB 0.576 19.598 19.000 0.038 0.000 1.056 117 A HN 0.623 nan 8.150 nan 0.000 0.489 118 E N 1.326 121.546 120.200 0.033 0.000 2.055 118 E HA 0.391 4.739 4.350 -0.003 0.000 0.274 118 E C -0.790 175.833 176.600 0.038 0.000 0.949 118 E CA -0.546 55.873 56.400 0.031 0.000 0.775 118 E CB 1.026 30.742 29.700 0.026 0.000 1.097 118 E HN 0.620 nan 8.360 nan 0.000 0.404 119 V N 4.745 124.685 119.914 0.044 0.000 2.408 119 V HA 0.147 4.265 4.120 -0.003 0.000 0.267 119 V C 0.851 176.973 176.094 0.047 0.000 1.047 119 V CA -0.307 62.027 62.300 0.056 0.000 0.937 119 V CB 0.919 32.783 31.823 0.069 0.000 0.999 119 V HN 0.793 nan 8.190 nan 0.000 0.472 120 I N 5.473 126.068 120.570 0.041 0.000 2.394 120 I HA 0.041 4.209 4.170 -0.003 0.000 0.251 120 I C 1.069 177.197 176.117 0.018 0.000 1.136 120 I CA 1.850 63.160 61.300 0.016 0.000 1.425 120 I CB -0.214 37.781 38.000 -0.009 0.000 1.079 120 I HN 1.082 nan 8.210 nan 0.000 0.425 121 C N -3.027 116.305 119.300 0.055 0.000 3.272 121 C HA 0.763 5.221 4.460 -0.003 0.000 0.363 121 C C 0.262 175.339 174.990 0.144 0.000 1.514 121 C CA -0.771 58.293 59.018 0.077 0.000 1.185 121 C CB 0.406 28.172 27.740 0.045 0.000 1.716 121 C HN 0.230 nan 8.230 nan 0.000 0.440 122 E N 0.433 120.722 120.200 0.148 0.000 2.360 122 E HA 0.518 4.866 4.350 -0.003 0.000 0.269 122 E C 0.622 177.347 176.600 0.207 0.000 1.022 122 E CA 0.322 56.803 56.400 0.136 0.000 0.887 122 E CB 0.081 29.836 29.700 0.092 0.000 0.990 122 E HN 1.932 nan 8.360 nan 0.000 0.426 123 G N 0.439 109.306 108.800 0.112 0.000 2.544 123 G HA2 0.412 4.370 3.960 -0.003 0.000 0.242 123 G HA3 0.412 4.370 3.960 -0.003 0.000 0.242 123 G C 0.049 174.827 174.900 -0.204 0.000 1.247 123 G CA -0.287 44.821 45.100 0.013 0.000 0.840 123 G HN 0.793 nan 8.290 nan 0.000 0.578 124 L N 0.321 121.169 121.223 -0.626 0.000 2.349 124 L HA 0.486 4.824 4.340 -0.003 0.000 0.275 124 L C 0.123 176.805 176.870 -0.314 0.000 1.115 124 L CA 0.012 54.491 54.840 -0.602 0.000 0.820 124 L CB 0.693 42.109 42.059 -1.072 0.000 1.135 124 L HN 0.437 nan 8.230 nan 0.000 0.445 125 K N 6.776 127.053 120.400 -0.206 0.000 2.502 125 K HA 0.567 4.885 4.320 -0.003 0.000 0.254 125 K C -1.265 175.291 176.600 -0.073 0.000 0.947 125 K CA -0.387 55.783 56.287 -0.194 0.000 0.834 125 K CB 1.780 34.162 32.500 -0.195 0.000 1.112 125 K HN 0.575 nan 8.250 nan 0.000 0.427 126 I N 1.663 122.195 120.570 -0.063 0.000 2.730 126 I HA 0.204 4.371 4.170 -0.003 0.000 0.298 126 I C -0.455 175.714 176.117 0.087 0.000 1.089 126 I CA -0.803 60.512 61.300 0.025 0.000 1.041 126 I CB 2.515 40.500 38.000 -0.024 0.000 1.235 126 I HN 0.489 nan 8.210 nan 0.000 0.423 127 E N 3.501 123.778 120.200 0.129 0.000 2.227 127 E HA 0.503 4.851 4.350 -0.003 0.000 0.282 127 E C 0.324 176.951 176.600 0.045 0.000 1.015 127 E CA 0.240 56.709 56.400 0.115 0.000 0.823 127 E CB 1.440 31.184 29.700 0.074 0.000 1.081 127 E HN 0.845 nan 8.360 nan 0.000 0.396 128 G N 3.885 112.702 108.800 0.028 0.000 2.525 128 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.248 128 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.248 128 G C -0.458 174.446 174.900 0.006 0.000 1.238 128 G CA 0.024 45.133 45.100 0.014 0.000 0.926 128 G HN 0.712 nan 8.290 nan 0.000 0.574 129 D N 0.097 120.498 120.400 0.002 0.000 2.494 129 D HA 0.691 5.329 4.640 -0.003 0.000 0.259 129 D C 1.586 177.877 176.300 -0.015 0.000 1.109 129 D CA 0.548 54.544 54.000 -0.007 0.000 1.040 129 D CB 1.044 41.841 40.800 -0.005 0.000 1.175 129 D HN 1.319 nan 8.370 nan 0.000 0.584 130 A N 0.282 123.084 122.820 -0.029 0.000 1.940 130 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 130 A C 2.008 179.578 177.584 -0.024 0.000 1.176 130 A CA 2.470 54.486 52.037 -0.036 0.000 0.631 130 A CB -1.036 17.930 19.000 -0.056 0.000 0.814 130 A HN 0.648 nan 8.150 nan 0.000 0.446 131 S N 0.101 115.790 115.700 -0.019 0.000 2.561 131 S HA -0.047 4.421 4.470 -0.003 0.000 0.225 131 S C 1.714 176.310 174.600 -0.007 0.000 0.977 131 S CA 1.061 59.254 58.200 -0.012 0.000 0.926 131 S CB -0.512 62.681 63.200 -0.010 0.000 0.769 131 S HN 0.850 nan 8.310 nan 0.000 0.533 132 S N 0.481 116.178 115.700 -0.005 0.000 2.470 132 S HA 0.081 4.549 4.470 -0.003 0.000 0.225 132 S C 0.462 175.061 174.600 -0.001 0.000 1.006 132 S CA 0.461 58.660 58.200 -0.002 0.000 0.934 132 S CB -0.135 63.066 63.200 0.002 0.000 0.778 132 S HN 0.408 nan 8.310 nan 0.000 0.517 133 D N 1.369 121.767 120.400 -0.003 0.000 2.846 133 D HA 0.312 4.950 4.640 -0.003 0.000 0.279 133 D C -2.158 174.141 176.300 -0.003 0.000 1.222 133 D CA -1.805 52.194 54.000 -0.001 0.000 0.769 133 D CB 1.485 42.287 40.800 0.003 0.000 1.299 133 D HN 0.073 nan 8.370 nan 0.000 0.537 134 P HA -0.062 nan 4.420 nan 0.000 0.220 134 P C 0.680 177.982 177.300 0.004 0.000 1.148 134 P CA 0.775 63.873 63.100 -0.004 0.000 0.803 134 P CB 0.726 32.423 31.700 -0.005 0.000 0.782 135 D N 0.193 120.598 120.400 0.008 0.000 2.194 135 D HA -0.019 4.618 4.640 -0.003 0.000 0.204 135 D C 2.079 178.394 176.300 0.026 0.000 0.964 135 D CA 1.121 55.130 54.000 0.015 0.000 0.846 135 D CB -0.390 40.418 40.800 0.013 0.000 0.962 135 D HN 0.148 nan 8.370 nan 0.000 0.490 136 A N 0.902 123.737 122.820 0.024 0.000 1.929 136 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 136 A C 2.509 180.127 177.584 0.058 0.000 1.176 136 A CA 0.723 52.782 52.037 0.036 0.000 0.628 136 A CB -0.571 18.439 19.000 0.016 0.000 0.816 136 A HN 0.101 nan 8.150 nan 0.000 0.444 137 V N 0.060 119.994 119.914 0.032 0.000 2.295 137 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 137 V C 2.777 178.921 176.094 0.083 0.000 1.049 137 V CA 2.394 64.721 62.300 0.044 0.000 1.024 137 V CB -0.972 30.847 31.823 -0.007 0.000 0.648 137 V HN 0.544 nan 8.190 nan 0.000 0.447 138 S N 0.353 116.080 115.700 0.045 0.000 2.368 138 S HA -0.177 4.290 4.470 -0.003 0.000 0.225 138 S C 2.200 176.826 174.600 0.043 0.000 1.030 138 S CA 1.479 59.699 58.200 0.033 0.000 0.999 138 S CB -0.532 62.678 63.200 0.017 0.000 0.844 138 S HN 0.657 nan 8.310 nan 0.000 0.459 139 A N 0.682 123.540 122.820 0.062 0.000 1.930 139 A HA -0.005 4.313 4.320 -0.003 0.000 0.217 139 A C 1.891 179.530 177.584 0.091 0.000 1.175 139 A CA 1.140 53.215 52.037 0.063 0.000 0.627 139 A CB -0.782 18.257 19.000 0.066 0.000 0.815 139 A HN 0.526 nan 8.150 nan 0.000 0.443 140 F N 0.868 120.807 119.950 -0.018 0.000 2.146 140 F HA -0.047 4.478 4.527 -0.004 0.000 0.298 140 F C 2.496 178.277 175.800 -0.031 0.000 1.096 140 F CA 1.315 59.304 58.000 -0.019 0.000 1.275 140 F CB -0.175 38.812 39.000 -0.023 0.000 1.008 140 F HN 0.257 nan 8.300 nan 0.000 0.480 141 A N 0.159 122.940 122.820 -0.065 0.000 1.902 141 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 141 A C 2.054 179.539 177.584 -0.164 0.000 1.181 141 A CA 1.950 53.889 52.037 -0.164 0.000 0.623 141 A CB -0.922 18.048 19.000 -0.049 0.000 0.818 141 A HN 0.561 nan 8.150 nan 0.000 0.443 142 E N -0.084 120.062 120.200 -0.090 0.000 2.058 142 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 142 E C 1.506 178.048 176.600 -0.097 0.000 0.997 142 E CA 1.294 57.655 56.400 -0.066 0.000 0.801 142 E CB -0.180 29.504 29.700 -0.027 0.000 0.746 142 E HN 0.562 nan 8.360 nan 0.000 0.450 143 D N 0.045 120.367 120.400 -0.130 0.000 2.144 143 D HA -0.150 4.488 4.640 -0.003 0.000 0.199 143 D C 2.195 178.368 176.300 -0.212 0.000 0.984 143 D CA 1.487 55.401 54.000 -0.145 0.000 0.834 143 D CB -0.296 40.423 40.800 -0.135 0.000 0.955 143 D HN 0.240 nan 8.370 nan 0.000 0.465 144 V N -0.780 118.923 119.914 -0.351 0.000 2.379 144 V HA -0.125 3.993 4.120 -0.003 0.000 0.245 144 V C 2.300 178.269 176.094 -0.209 0.000 1.044 144 V CA 0.869 62.972 62.300 -0.328 0.000 1.036 144 V CB -0.706 30.854 31.823 -0.439 0.000 0.664 144 V HN -0.015 nan 8.190 nan 0.000 0.453 145 L N 0.505 121.626 121.223 -0.170 0.000 2.079 145 L HA -0.078 4.260 4.340 -0.003 0.000 0.210 145 L C 2.632 179.477 176.870 -0.041 0.000 1.081 145 L CA 1.942 56.726 54.840 -0.092 0.000 0.752 145 L CB -1.079 40.955 42.059 -0.042 0.000 0.896 145 L HN 0.373 nan 8.230 nan 0.000 0.433 146 K N -1.189 119.182 120.400 -0.049 0.000 2.217 146 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 146 K C 1.645 178.229 176.600 -0.027 0.000 1.051 146 K CA 0.641 56.913 56.287 -0.026 0.000 0.952 146 K CB 0.133 32.617 32.500 -0.027 0.000 0.736 146 K HN 0.092 nan 8.250 nan 0.000 0.453 147 K N 0.312 120.681 120.400 -0.053 0.000 2.379 147 K HA 0.152 4.470 4.320 -0.003 0.000 0.194 147 K C 0.889 177.466 176.600 -0.039 0.000 1.031 147 K CA 0.218 56.479 56.287 -0.043 0.000 1.037 147 K CB 0.238 32.703 32.500 -0.058 0.000 0.824 147 K HN 0.108 nan 8.250 nan 0.000 0.516 148 L N 0.000 121.189 121.223 -0.056 0.000 2.949 148 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 148 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 148 L CB 0.000 41.935 42.059 -0.207 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502