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 1vrn_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEPLGLVK DATA SEQUENCE LAPEDGQVYE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.848 175.900 -0.086 0.000 1.272 2 Y CA 0.000 58.046 58.100 -0.090 0.000 1.940 2 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 3 H N 1.685 120.836 119.070 0.135 0.000 2.964 3 H HA 0.295 4.850 4.556 -0.000 0.000 0.328 3 H C 1.237 176.619 175.328 0.090 0.000 1.030 3 H CA 2.119 58.216 56.048 0.081 0.000 1.445 3 H CB 0.930 30.727 29.762 0.058 0.000 1.449 3 H HN 1.021 nan 8.280 nan 0.000 0.581 4 G N 1.888 110.795 108.800 0.178 0.000 2.225 4 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 4 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 4 G C 0.526 175.480 174.900 0.090 0.000 0.988 4 G CA 0.104 45.275 45.100 0.118 0.000 0.625 4 G HN 0.920 nan 8.290 nan 0.000 0.527 5 A N 0.284 123.162 122.820 0.096 0.000 2.440 5 A HA 0.759 5.079 4.320 -0.000 0.000 0.251 5 A C 0.382 177.994 177.584 0.047 0.000 1.089 5 A CA 0.386 52.463 52.037 0.067 0.000 0.779 5 A CB 0.374 19.430 19.000 0.094 0.000 1.022 5 A HN 0.925 nan 8.150 nan 0.000 0.492 6 L N 0.791 122.035 121.223 0.035 0.000 2.257 6 L HA 0.734 5.074 4.340 -0.000 0.000 0.257 6 L C 0.791 177.671 176.870 0.017 0.000 1.033 6 L CA -1.064 53.795 54.840 0.032 0.000 0.835 6 L CB 1.667 43.755 42.059 0.048 0.000 1.398 6 L HN 0.800 nan 8.230 nan 0.000 0.429 7 A N -0.273 122.560 122.820 0.022 0.000 2.366 7 A HA 0.294 4.614 4.320 -0.000 0.000 0.250 7 A C 0.229 177.846 177.584 0.055 0.000 1.099 7 A CA 0.080 52.130 52.037 0.021 0.000 0.794 7 A CB 0.170 19.186 19.000 0.028 0.000 1.056 7 A HN 0.817 nan 8.150 nan 0.000 0.499 8 Q N -0.783 119.077 119.800 0.099 0.000 2.494 8 Q HA -0.232 4.108 4.340 -0.000 0.000 0.266 8 Q C -0.224 175.943 176.000 0.278 0.000 1.053 8 Q CA 1.432 57.345 55.803 0.183 0.000 1.029 8 Q CB -2.546 26.254 28.738 0.103 0.000 1.423 8 Q HN 1.147 nan 8.270 nan 0.000 0.516 9 H N -3.099 115.985 119.070 0.023 0.000 2.862 9 H HA -0.177 4.379 4.556 -0.000 0.000 0.290 9 H C 0.197 175.540 175.328 0.025 0.000 1.211 9 H CA 1.288 57.348 56.048 0.020 0.000 1.140 9 H CB -2.004 27.765 29.762 0.013 0.000 1.341 9 H HN 0.497 nan 8.280 nan 0.000 0.392 10 L N -1.880 119.407 121.223 0.106 0.000 2.279 10 L HA 0.866 5.206 4.340 -0.000 0.000 0.262 10 L C 0.050 176.962 176.870 0.069 0.000 1.019 10 L CA -1.084 53.814 54.840 0.096 0.000 0.823 10 L CB 2.195 44.320 42.059 0.110 0.000 1.358 10 L HN 0.141 nan 8.230 nan 0.000 0.432 11 D N -1.453 118.992 120.400 0.076 0.000 2.552 11 D HA 0.468 5.108 4.640 -0.000 0.000 0.239 11 D C 0.674 177.024 176.300 0.084 0.000 1.139 11 D CA -0.771 53.268 54.000 0.065 0.000 0.914 11 D CB 1.316 42.140 40.800 0.040 0.000 1.461 11 D HN 0.508 nan 8.370 nan 0.000 0.462 12 I N 0.337 120.954 120.570 0.077 0.000 2.163 12 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 12 I C 2.447 178.617 176.117 0.089 0.000 1.085 12 I CA 1.819 63.168 61.300 0.082 0.000 1.347 12 I CB -0.495 37.546 38.000 0.069 0.000 1.044 12 I HN 0.651 nan 8.210 nan 0.000 0.408 13 A N 0.104 122.967 122.820 0.072 0.000 1.940 13 A HA -0.300 4.019 4.320 -0.000 0.000 0.219 13 A C 2.333 179.981 177.584 0.108 0.000 1.176 13 A CA 1.973 54.052 52.037 0.071 0.000 0.631 13 A CB -0.781 18.241 19.000 0.036 0.000 0.814 13 A HN 0.571 nan 8.150 nan 0.000 0.446 14 Q N -0.250 119.610 119.800 0.101 0.000 2.096 14 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 14 Q C 1.949 178.127 176.000 0.298 0.000 0.982 14 Q CA 1.657 57.544 55.803 0.140 0.000 0.850 14 Q CB -0.257 28.563 28.738 0.136 0.000 0.901 14 Q HN 0.696 nan 8.270 nan 0.000 0.422 15 L N -0.105 121.281 121.223 0.271 0.000 2.056 15 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 15 L C 2.436 179.473 176.870 0.277 0.000 1.078 15 L CA 0.723 55.755 54.840 0.319 0.000 0.749 15 L CB -0.430 41.747 42.059 0.196 0.000 0.901 15 L HN 0.134 nan 8.230 nan 0.000 0.433 16 V N -0.391 119.635 119.914 0.186 0.000 2.490 16 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 16 V C 2.145 178.315 176.094 0.125 0.000 1.061 16 V CA 1.670 64.045 62.300 0.125 0.000 1.064 16 V CB -0.722 31.149 31.823 0.079 0.000 0.670 16 V HN 0.663 nan 8.190 nan 0.000 0.461 17 W N 0.617 121.889 121.300 -0.047 0.000 2.335 17 W HA -0.265 4.395 4.660 -0.000 0.000 0.311 17 W C 2.312 178.789 176.519 -0.071 0.000 1.213 17 W CA 1.883 59.146 57.345 -0.136 0.000 1.274 17 W CB -0.667 28.649 29.460 -0.239 0.000 1.148 17 W HN 0.348 nan 8.180 nan 0.000 0.498 18 Y N 1.151 121.545 120.300 0.155 0.000 2.200 18 Y HA -0.108 4.442 4.550 -0.001 0.000 0.290 18 Y C 2.970 178.888 175.900 0.030 0.000 1.137 18 Y CA 2.295 60.432 58.100 0.062 0.000 1.163 18 Y CB -1.470 37.093 38.460 0.171 0.000 0.988 18 Y HN 0.016 nan 8.280 nan 0.000 0.518 19 A N -0.181 122.740 122.820 0.168 0.000 1.902 19 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 19 A C 2.168 179.743 177.584 -0.015 0.000 1.181 19 A CA 1.915 54.003 52.037 0.084 0.000 0.623 19 A CB -0.828 18.215 19.000 0.071 0.000 0.818 19 A HN 0.472 nan 8.150 nan 0.000 0.443 20 Q N -1.076 118.650 119.800 -0.123 0.000 2.061 20 Q HA -0.211 4.128 4.340 -0.000 0.000 0.204 20 Q C 1.799 177.592 176.000 -0.344 0.000 0.984 20 Q CA 2.221 57.858 55.803 -0.278 0.000 0.846 20 Q CB -0.458 28.029 28.738 -0.419 0.000 0.902 20 Q HN 0.766 nan 8.270 nan 0.000 0.421 21 W N -0.173 120.922 121.300 -0.343 0.000 2.363 21 W HA -0.156 4.503 4.660 -0.001 0.000 0.296 21 W C 2.014 178.452 176.519 -0.134 0.000 1.212 21 W CA 0.373 57.509 57.345 -0.349 0.000 1.260 21 W CB -0.121 29.122 29.460 -0.362 0.000 1.131 21 W HN 0.273 nan 8.180 nan 0.000 0.530 22 L N 0.069 121.406 121.223 0.191 0.000 2.056 22 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 22 L C 1.905 178.844 176.870 0.116 0.000 1.078 22 L CA 1.714 56.667 54.840 0.188 0.000 0.749 22 L CB -1.245 40.898 42.059 0.140 0.000 0.901 22 L HN -0.112 nan 8.230 nan 0.000 0.433 23 V N 0.596 120.524 119.914 0.023 0.000 2.295 23 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 23 V C 2.701 178.775 176.094 -0.033 0.000 1.049 23 V CA 1.979 64.270 62.300 -0.015 0.000 1.024 23 V CB -0.297 31.486 31.823 -0.066 0.000 0.648 23 V HN 0.347 nan 8.190 nan 0.000 0.447 24 I N -1.374 119.117 120.570 -0.133 0.000 2.127 24 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 24 I C 2.432 178.491 176.117 -0.097 0.000 1.075 24 I CA 2.303 63.467 61.300 -0.227 0.000 1.334 24 I CB -0.381 37.319 38.000 -0.500 0.000 1.040 24 I HN 0.366 nan 8.210 nan 0.000 0.405 25 W N 0.605 121.972 121.300 0.112 0.000 2.402 25 W HA -0.173 4.486 4.660 -0.001 0.000 0.286 25 W C 2.734 179.290 176.519 0.062 0.000 1.221 25 W CA 0.779 58.181 57.345 0.094 0.000 1.257 25 W CB -0.497 29.018 29.460 0.092 0.000 1.120 25 W HN 0.032 nan 8.180 nan 0.000 0.551 26 T N 0.265 114.980 114.554 0.269 0.000 2.737 26 T HA -0.192 4.158 4.350 -0.000 0.000 0.265 26 T C 1.793 176.589 174.700 0.161 0.000 1.038 26 T CA 1.628 63.832 62.100 0.174 0.000 1.144 26 T CB -0.663 68.271 68.868 0.111 0.000 0.866 26 T HN -0.119 nan 8.240 nan 0.000 0.434 27 V N 1.080 121.073 119.914 0.132 0.000 2.307 27 V HA -0.127 3.992 4.120 -0.000 0.000 0.245 27 V C 2.643 178.859 176.094 0.203 0.000 1.045 27 V CA 1.242 63.632 62.300 0.150 0.000 1.024 27 V CB -0.698 31.170 31.823 0.074 0.000 0.651 27 V HN 0.287 nan 8.190 nan 0.000 0.449 28 V N -0.102 119.921 119.914 0.180 0.000 2.233 28 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 28 V C 2.256 178.467 176.094 0.195 0.000 1.050 28 V CA 2.269 64.687 62.300 0.197 0.000 1.010 28 V CB -0.498 31.485 31.823 0.266 0.000 0.637 28 V HN 0.416 nan 8.190 nan 0.000 0.444 29 L N -1.245 120.119 121.223 0.234 0.000 2.049 29 L HA -0.099 4.241 4.340 -0.000 0.000 0.203 29 L C 2.345 179.269 176.870 0.089 0.000 1.074 29 L CA 1.025 55.950 54.840 0.142 0.000 0.749 29 L CB -0.576 41.556 42.059 0.122 0.000 0.907 29 L HN 0.269 nan 8.230 nan 0.000 0.439 30 L N -1.700 119.592 121.223 0.114 0.000 2.156 30 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 30 L C 2.088 179.040 176.870 0.136 0.000 1.095 30 L CA 1.690 56.589 54.840 0.098 0.000 0.770 30 L CB -0.789 41.331 42.059 0.101 0.000 0.914 30 L HN 0.202 nan 8.230 nan 0.000 0.439 31 Y N -1.133 119.185 120.300 0.030 0.000 2.331 31 Y HA 0.103 4.654 4.550 0.000 0.000 0.282 31 Y C 2.199 178.109 175.900 0.017 0.000 1.140 31 Y CA 0.735 58.848 58.100 0.021 0.000 1.198 31 Y CB -0.275 38.200 38.460 0.024 0.000 1.159 31 Y HN -0.093 nan 8.280 nan 0.000 0.512 32 L N 0.304 121.462 121.223 -0.108 0.000 1.989 32 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 32 L C 2.473 179.253 176.870 -0.149 0.000 1.071 32 L CA 1.474 56.201 54.840 -0.189 0.000 0.749 32 L CB -0.580 41.484 42.059 0.009 0.000 0.890 32 L HN 0.144 nan 8.230 nan 0.000 0.431 33 R N 0.159 120.625 120.500 -0.057 0.000 2.241 33 R HA -0.100 4.240 4.340 -0.000 0.000 0.224 33 R C 2.242 178.469 176.300 -0.122 0.000 1.101 33 R CA 1.033 57.099 56.100 -0.057 0.000 0.995 33 R CB -0.448 29.849 30.300 -0.006 0.000 0.870 33 R HN 0.452 nan 8.270 nan 0.000 0.463 34 R N -0.007 120.402 120.500 -0.151 0.000 2.140 34 R HA 0.017 4.357 4.340 -0.000 0.000 0.213 34 R C 1.777 177.949 176.300 -0.214 0.000 1.059 34 R CA 0.340 56.331 56.100 -0.182 0.000 1.000 34 R CB 0.151 30.369 30.300 -0.136 0.000 0.910 34 R HN 0.079 nan 8.270 nan 0.000 0.455 35 E N 0.929 120.969 120.200 -0.266 0.000 2.150 35 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 35 E C 1.086 177.598 176.600 -0.146 0.000 0.985 35 E CA 0.990 57.245 56.400 -0.242 0.000 0.814 35 E CB -0.060 29.418 29.700 -0.369 0.000 0.752 35 E HN 0.269 nan 8.360 nan 0.000 0.466 36 D N 0.377 120.694 120.400 -0.138 0.000 2.351 36 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 36 D C 0.962 177.209 176.300 -0.088 0.000 0.968 36 D CA 0.600 54.555 54.000 -0.076 0.000 0.899 36 D CB -0.065 40.704 40.800 -0.052 0.000 0.907 36 D HN 0.126 nan 8.370 nan 0.000 0.514 37 R N 0.105 120.478 120.500 -0.212 0.000 2.552 37 R HA 0.266 4.606 4.340 -0.000 0.000 0.314 37 R C 1.248 177.452 176.300 -0.159 0.000 1.041 37 R CA -0.181 55.678 56.100 -0.402 0.000 1.076 37 R CB 0.548 30.315 30.300 -0.888 0.000 1.290 37 R HN -0.006 nan 8.270 nan 0.000 0.563 38 R N 0.573 121.050 120.500 -0.038 0.000 2.313 38 R HA 0.061 4.401 4.340 -0.000 0.000 0.199 38 R C -0.086 176.271 176.300 0.095 0.000 0.958 38 R CA 0.669 56.782 56.100 0.023 0.000 1.047 38 R CB 0.342 30.659 30.300 0.027 0.000 0.955 38 R HN 0.104 nan 8.270 nan 0.000 0.481 39 E N -0.638 119.649 120.200 0.144 0.000 2.272 39 E HA 0.267 4.617 4.350 -0.000 0.000 0.269 39 E C 0.254 176.989 176.600 0.226 0.000 0.877 39 E CA -0.305 56.188 56.400 0.153 0.000 0.755 39 E CB 1.968 31.735 29.700 0.111 0.000 1.192 39 E HN 0.160 nan 8.360 nan 0.000 0.422 40 G N 1.750 110.625 108.800 0.125 0.000 2.179 40 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 40 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 40 G C -0.320 174.505 174.900 -0.125 0.000 0.977 40 G CA 0.424 45.523 45.100 -0.000 0.000 0.641 40 G HN 0.371 nan 8.290 nan 0.000 0.533 41 Y N 1.475 121.774 120.300 -0.003 0.000 2.528 41 Y HA 0.622 5.173 4.550 0.001 0.000 0.335 41 Y C -1.396 174.498 175.900 -0.010 0.000 1.093 41 Y CA -2.117 55.977 58.100 -0.010 0.000 1.134 41 Y CB 1.274 39.726 38.460 -0.014 0.000 1.253 41 Y HN 0.019 nan 8.280 nan 0.000 0.478 42 P HA 0.193 nan 4.420 nan 0.000 0.274 42 P C -0.559 176.704 177.300 -0.063 0.000 1.237 42 P CA -0.295 62.867 63.100 0.104 0.000 0.793 42 P CB 1.074 32.811 31.700 0.062 0.000 0.977 43 L N 0.483 121.625 121.223 -0.135 0.000 2.473 43 L HA 0.215 4.555 4.340 -0.000 0.000 0.265 43 L C 0.863 177.672 176.870 -0.102 0.000 1.243 43 L CA -0.312 54.410 54.840 -0.197 0.000 0.822 43 L CB 0.006 41.959 42.059 -0.177 0.000 1.101 43 L HN 0.256 nan 8.230 nan 0.000 0.507 44 V N -1.220 118.635 119.914 -0.099 0.000 2.914 44 V HA 0.886 5.006 4.120 -0.000 0.000 0.314 44 V C -1.053 175.007 176.094 -0.056 0.000 1.084 44 V CA -0.685 61.576 62.300 -0.066 0.000 0.963 44 V CB 1.943 33.728 31.823 -0.063 0.000 1.025 44 V HN 0.895 nan 8.190 nan 0.000 0.432 45 E N 2.131 122.305 120.200 -0.043 0.000 2.392 45 E HA 0.669 5.019 4.350 -0.000 0.000 0.279 45 E C -3.140 173.442 176.600 -0.031 0.000 0.964 45 E CA -1.688 54.690 56.400 -0.036 0.000 0.777 45 E CB 0.906 30.589 29.700 -0.029 0.000 1.249 45 E HN 0.685 nan 8.360 nan 0.000 0.449 46 P HA 0.146 nan 4.420 nan 0.000 0.271 46 P C -0.372 176.916 177.300 -0.020 0.000 1.226 46 P CA -0.126 62.959 63.100 -0.026 0.000 0.765 46 P CB 1.026 32.709 31.700 -0.027 0.000 0.835 47 L N 1.698 122.910 121.223 -0.018 0.000 2.488 47 L HA 0.236 4.576 4.340 -0.000 0.000 0.186 47 L C 2.010 178.872 176.870 -0.012 0.000 1.124 47 L CA 0.795 55.626 54.840 -0.014 0.000 0.838 47 L CB -0.933 41.118 42.059 -0.014 0.000 1.107 47 L HN 0.661 nan 8.230 nan 0.000 0.494 48 G N 0.579 109.371 108.800 -0.013 0.000 2.304 48 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 48 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 48 G C 0.134 175.029 174.900 -0.010 0.000 1.014 48 G CA 0.320 45.413 45.100 -0.012 0.000 0.619 48 G HN 0.171 nan 8.290 nan 0.000 0.525 49 L N 0.366 121.584 121.223 -0.009 0.000 2.445 49 L HA 0.572 4.911 4.340 -0.000 0.000 0.262 49 L C 0.414 177.279 176.870 -0.008 0.000 0.974 49 L CA -1.442 53.393 54.840 -0.008 0.000 0.822 49 L CB 2.483 44.538 42.059 -0.007 0.000 1.339 49 L HN -0.082 nan 8.230 nan 0.000 0.409 50 V N 2.640 122.550 119.914 -0.007 0.000 2.452 50 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 50 V C 0.223 176.313 176.094 -0.007 0.000 0.995 50 V CA 0.537 62.833 62.300 -0.007 0.000 1.116 50 V CB -0.009 31.810 31.823 -0.006 0.000 0.954 50 V HN 0.644 nan 8.190 nan 0.000 0.473 51 K N 5.182 125.577 120.400 -0.008 0.000 2.508 51 K HA 0.701 5.021 4.320 -0.000 0.000 0.260 51 K C -1.690 174.904 176.600 -0.010 0.000 0.949 51 K CA -0.905 55.377 56.287 -0.008 0.000 0.834 51 K CB 2.030 34.525 32.500 -0.009 0.000 1.365 51 K HN 0.530 nan 8.250 nan 0.000 0.437 52 L N 2.605 123.822 121.223 -0.010 0.000 2.372 52 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 52 L C -0.756 176.105 176.870 -0.014 0.000 0.989 52 L CA -0.708 54.125 54.840 -0.012 0.000 0.841 52 L CB 1.930 43.983 42.059 -0.011 0.000 1.225 52 L HN 0.805 nan 8.230 nan 0.000 0.414 53 A N 3.705 126.515 122.820 -0.017 0.000 3.409 53 A HA 0.527 4.847 4.320 -0.000 0.000 0.282 53 A C -2.061 175.507 177.584 -0.027 0.000 1.064 53 A CA -0.705 51.319 52.037 -0.020 0.000 0.889 53 A CB 0.270 19.260 19.000 -0.017 0.000 1.251 53 A HN 0.539 nan 8.150 nan 0.000 0.538 54 P HA -0.113 nan 4.420 nan 0.000 0.217 54 P C -0.215 177.048 177.300 -0.062 0.000 1.148 54 P CA 1.192 64.266 63.100 -0.043 0.000 0.828 54 P CB -0.000 31.672 31.700 -0.047 0.000 0.783 55 E N -1.692 118.467 120.200 -0.068 0.000 7.586 55 E HA -0.159 4.190 4.350 -0.000 0.000 0.459 55 E C -0.169 176.328 176.600 -0.172 0.000 0.356 55 E CA 0.162 56.510 56.400 -0.087 0.000 0.644 55 E CB -0.572 29.094 29.700 -0.056 0.000 0.967 55 E HN 0.219 nan 8.360 nan 0.000 0.271 56 D N 2.232 122.494 120.400 -0.230 0.000 2.149 56 D HA -0.132 4.507 4.640 -0.000 0.000 0.198 56 D C 1.963 177.816 176.300 -0.745 0.000 0.990 56 D CA 1.732 55.404 54.000 -0.547 0.000 0.839 56 D CB -0.429 40.110 40.800 -0.434 0.000 0.948 56 D HN 0.649 nan 8.370 nan 0.000 0.460 57 G N 0.582 109.213 108.800 -0.283 0.000 2.450 57 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.220 57 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.220 57 G C 1.496 176.345 174.900 -0.086 0.000 1.130 57 G CA 0.506 45.559 45.100 -0.078 0.000 0.760 57 G HN 0.321 nan 8.290 nan 0.000 0.557 58 Q N -0.453 119.279 119.800 -0.113 0.000 2.297 58 Q HA 0.022 4.362 4.340 -0.000 0.000 0.204 58 Q C 2.677 178.622 176.000 -0.091 0.000 0.962 58 Q CA 0.795 56.567 55.803 -0.053 0.000 0.879 58 Q CB 0.062 28.779 28.738 -0.035 0.000 0.947 58 Q HN 0.462 nan 8.270 nan 0.000 0.462 59 V N -0.537 119.255 119.914 -0.203 0.000 2.500 59 V HA -0.175 3.944 4.120 -0.000 0.000 0.243 59 V C 1.573 177.602 176.094 -0.109 0.000 1.039 59 V CA 1.170 63.354 62.300 -0.193 0.000 1.053 59 V CB -0.486 31.175 31.823 -0.270 0.000 0.695 59 V HN 0.278 nan 8.190 nan 0.000 0.463 60 Y N 1.888 122.147 120.300 -0.068 0.000 2.274 60 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 60 Y C 2.585 178.427 175.900 -0.098 0.000 1.145 60 Y CA 1.210 59.263 58.100 -0.078 0.000 1.203 60 Y CB -0.813 37.617 38.460 -0.050 0.000 0.984 60 Y HN 0.554 nan 8.280 nan 0.000 0.533 61 E N 0.049 120.279 120.200 0.051 0.000 2.427 61 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 61 E C 0.126 176.640 176.600 -0.144 0.000 1.028 61 E CA 0.215 56.586 56.400 -0.048 0.000 0.864 61 E CB -0.199 29.463 29.700 -0.064 0.000 0.813 61 E HN 0.317 nan 8.360 nan 0.000 0.514 62 L N 2.389 123.531 121.223 -0.135 0.000 2.360 62 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 62 L C -2.017 174.742 176.870 -0.186 0.000 1.057 62 L CA -2.420 52.317 54.840 -0.172 0.000 0.803 62 L CB 1.025 43.003 42.059 -0.134 0.000 1.207 62 L HN 0.006 nan 8.230 nan 0.000 0.445 63 P HA 0.201 nan 4.420 nan 0.000 0.283 63 P C -1.323 175.884 177.300 -0.154 0.000 1.278 63 P CA -0.630 62.381 63.100 -0.149 0.000 0.834 63 P CB 0.791 32.437 31.700 -0.089 0.000 1.150 64 Y N 0.150 120.447 120.300 -0.006 0.000 2.497 64 Y HA 0.161 4.711 4.550 -0.000 0.000 0.334 64 Y C -1.363 174.521 175.900 -0.027 0.000 1.199 64 Y CA -1.037 57.058 58.100 -0.008 0.000 1.425 64 Y CB -1.172 37.287 38.460 -0.001 0.000 1.291 64 Y HN 0.285 nan 8.280 nan 0.000 0.562 65 P HA 0.031 nan 4.420 nan 0.000 0.267 65 P C -1.077 176.226 177.300 0.004 0.000 1.200 65 P CA -0.155 62.973 63.100 0.046 0.000 0.772 65 P CB 0.388 32.116 31.700 0.046 0.000 0.855 66 K N 0.010 120.361 120.400 -0.081 0.000 2.328 66 K HA 0.735 5.054 4.320 -0.000 0.000 0.246 66 K C -1.127 175.320 176.600 -0.255 0.000 0.955 66 K CA -0.724 55.453 56.287 -0.184 0.000 0.817 66 K CB 1.346 33.674 32.500 -0.287 0.000 1.208 66 K HN 0.153 nan 8.250 nan 0.000 0.432 67 T N 2.260 116.656 114.554 -0.263 0.000 2.812 67 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 67 T C -1.210 173.360 174.700 -0.216 0.000 0.990 67 T CA -0.538 61.450 62.100 -0.187 0.000 0.960 67 T CB 0.196 69.027 68.868 -0.061 0.000 0.948 67 T HN 0.346 nan 8.240 nan 0.000 0.438 68 F N 2.184 122.148 119.950 0.023 0.000 2.411 68 F HA 0.457 4.983 4.527 -0.001 0.000 0.350 68 F C 0.530 176.339 175.800 0.014 0.000 1.114 68 F CA -1.016 56.995 58.000 0.019 0.000 1.135 68 F CB 1.142 40.154 39.000 0.020 0.000 1.120 68 F HN 0.228 nan 8.300 nan 0.000 0.495 69 V N 6.751 126.779 119.914 0.189 0.000 2.368 69 V HA 0.369 4.489 4.120 -0.000 0.000 0.266 69 V C -0.175 175.972 176.094 0.088 0.000 1.045 69 V CA -0.571 61.793 62.300 0.106 0.000 0.899 69 V CB 0.109 31.970 31.823 0.062 0.000 1.006 69 V HN 0.607 nan 8.190 nan 0.000 0.470 70 L N 9.492 130.758 121.223 0.071 0.000 2.485 70 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 70 L C -0.559 176.289 176.870 -0.036 0.000 1.207 70 L CA -1.113 53.743 54.840 0.026 0.000 0.855 70 L CB 0.457 42.545 42.059 0.047 0.000 1.114 70 L HN 0.524 nan 8.230 nan 0.000 0.485 71 P HA -0.181 nan 4.420 nan 0.000 0.219 71 P C 0.659 177.702 177.300 -0.428 0.000 1.146 71 P CA 1.519 64.436 63.100 -0.305 0.000 0.808 71 P CB 0.157 31.597 31.700 -0.433 0.000 0.779 72 H N -0.661 118.424 119.070 0.024 0.000 2.469 72 H HA 0.473 5.028 4.556 -0.001 0.000 0.286 72 H C 0.942 176.286 175.328 0.025 0.000 1.106 72 H CA 0.454 56.517 56.048 0.023 0.000 1.055 72 H CB 0.227 30.002 29.762 0.022 0.000 1.618 72 H HN 0.193 nan 8.280 nan 0.000 0.559 73 G N -0.168 108.680 108.800 0.081 0.000 2.784 73 G HA2 0.287 4.247 3.960 -0.000 0.000 0.686 73 G HA3 0.287 4.247 3.960 -0.000 0.000 0.686 73 G C 0.073 175.012 174.900 0.065 0.000 1.156 73 G CA -0.339 44.802 45.100 0.068 0.000 0.757 73 G HN 0.793 nan 8.290 nan 0.000 0.642 74 G N -0.626 108.206 108.800 0.054 0.000 2.756 74 G HA2 0.516 4.476 3.960 -0.000 0.000 0.678 74 G HA3 0.516 4.476 3.960 -0.000 0.000 0.678 74 G C 0.240 175.179 174.900 0.064 0.000 1.349 74 G CA 0.657 45.791 45.100 0.056 0.000 0.847 74 G HN 3.003 nan 8.290 nan 0.000 0.548 75 T N -3.353 111.242 114.554 0.069 0.000 2.887 75 T HA 0.816 5.165 4.350 -0.000 0.000 0.292 75 T C -0.801 173.963 174.700 0.107 0.000 1.087 75 T CA -0.278 61.876 62.100 0.090 0.000 1.009 75 T CB 2.388 71.298 68.868 0.070 0.000 1.203 75 T HN 1.741 nan 8.240 nan 0.000 0.518 76 V N 1.271 121.279 119.914 0.157 0.000 2.623 76 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 76 V C -0.391 175.809 176.094 0.177 0.000 1.054 76 V CA -0.635 61.774 62.300 0.182 0.000 0.882 76 V CB 2.157 34.125 31.823 0.241 0.000 1.002 76 V HN 1.185 nan 8.190 nan 0.000 0.424 77 T N 4.509 119.129 114.554 0.111 0.000 2.807 77 T HA 0.742 5.092 4.350 -0.000 0.000 0.279 77 T C -0.566 174.174 174.700 0.067 0.000 0.993 77 T CA -0.504 61.628 62.100 0.053 0.000 0.970 77 T CB 1.584 70.470 68.868 0.031 0.000 0.950 77 T HN 0.794 nan 8.240 nan 0.000 0.441 78 V N 1.609 121.544 119.914 0.035 0.000 2.888 78 V HA 0.811 4.930 4.120 -0.000 0.000 0.309 78 V C -2.927 173.176 176.094 0.015 0.000 1.114 78 V CA -2.851 59.483 62.300 0.057 0.000 0.940 78 V CB 2.165 34.063 31.823 0.125 0.000 1.021 78 V HN 0.597 nan 8.190 nan 0.000 0.426 79 P HA 0.548 nan 4.420 nan 0.000 0.276 79 P C -1.105 176.223 177.300 0.047 0.000 1.252 79 P CA -0.344 62.784 63.100 0.048 0.000 0.802 79 P CB 1.274 33.000 31.700 0.042 0.000 1.035 80 R N -0.168 120.366 120.500 0.056 0.000 2.710 80 R HA 0.481 4.821 4.340 -0.000 0.000 0.270 80 R C -0.481 175.847 176.300 0.046 0.000 1.021 80 R CA -1.256 54.873 56.100 0.047 0.000 0.889 80 R CB 1.215 31.544 30.300 0.048 0.000 1.243 80 R HN 0.410 nan 8.270 nan 0.000 0.464 81 R N 1.771 122.292 120.500 0.036 0.000 2.449 81 R HA 0.241 4.581 4.340 -0.000 0.000 0.296 81 R C -0.724 175.592 176.300 0.027 0.000 1.047 81 R CA -0.296 55.821 56.100 0.029 0.000 1.018 81 R CB 0.569 30.881 30.300 0.021 0.000 0.962 81 R HN 0.632 nan 8.270 nan 0.000 0.428 82 R N 3.501 124.014 120.500 0.023 0.000 2.653 82 R HA 0.243 4.583 4.340 -0.000 0.000 0.269 82 R C -2.400 173.904 176.300 0.006 0.000 1.603 82 R CA -1.592 54.519 56.100 0.019 0.000 1.671 82 R CB 1.242 31.558 30.300 0.027 0.000 1.300 82 R HN 0.603 nan 8.270 nan 0.000 0.668 83 P HA 0.026 nan 4.420 nan 0.000 0.271 83 P C -0.595 176.699 177.300 -0.011 0.000 1.218 83 P CA -0.139 62.956 63.100 -0.009 0.000 0.780 83 P CB 0.769 32.465 31.700 -0.007 0.000 0.901 84 E N 0.495 120.682 120.200 -0.022 0.000 2.267 84 E HA 0.067 4.417 4.350 -0.000 0.000 0.241 84 E C 0.395 176.978 176.600 -0.027 0.000 0.950 84 E CA -0.081 56.303 56.400 -0.027 0.000 0.776 84 E CB 0.660 30.333 29.700 -0.045 0.000 1.207 84 E HN 0.363 nan 8.360 nan 0.000 0.436 85 T N 1.677 116.221 114.554 -0.016 0.000 3.113 85 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 85 T C 0.955 175.646 174.700 -0.016 0.000 1.143 85 T CA 0.279 62.370 62.100 -0.015 0.000 1.090 85 T CB -0.087 68.778 68.868 -0.006 0.000 0.922 85 T HN 0.238 nan 8.240 nan 0.000 0.521 86 R N 2.186 122.675 120.500 -0.019 0.000 2.502 86 R HA -0.004 4.336 4.340 -0.000 0.000 0.292 86 R C -0.544 175.739 176.300 -0.029 0.000 0.998 86 R CA 0.226 56.315 56.100 -0.019 0.000 1.056 86 R CB 0.215 30.496 30.300 -0.030 0.000 0.939 86 R HN 0.488 nan 8.270 nan 0.000 0.411 87 E N 4.936 125.124 120.200 -0.020 0.000 2.366 87 E HA -0.001 4.349 4.350 -0.000 0.000 0.266 87 E C -0.520 176.060 176.600 -0.033 0.000 1.015 87 E CA 0.164 56.549 56.400 -0.024 0.000 0.906 87 E CB 0.684 30.374 29.700 -0.016 0.000 0.979 87 E HN 0.438 nan 8.360 nan 0.000 0.443 88 L N 4.027 125.225 121.223 -0.042 0.000 2.265 88 L HA 0.231 4.571 4.340 -0.000 0.000 0.289 88 L C 0.101 176.944 176.870 -0.046 0.000 1.033 88 L CA -0.903 53.907 54.840 -0.050 0.000 0.814 88 L CB 0.764 42.789 42.059 -0.058 0.000 1.203 88 L HN 0.247 nan 8.230 nan 0.000 0.423 89 K N 5.023 125.394 120.400 -0.048 0.000 2.449 89 K HA 0.408 4.728 4.320 -0.000 0.000 0.237 89 K C -0.836 175.727 176.600 -0.061 0.000 1.265 89 K CA 0.460 56.716 56.287 -0.052 0.000 1.193 89 K CB -0.501 31.966 32.500 -0.055 0.000 1.515 89 K HN 0.411 nan 8.250 nan 0.000 0.259 90 L N 0.168 121.359 121.223 -0.054 0.000 2.388 90 L HA 0.769 5.108 4.340 -0.000 0.000 0.264 90 L C -0.631 176.210 176.870 -0.048 0.000 0.998 90 L CA -1.202 53.606 54.840 -0.053 0.000 0.817 90 L CB 2.246 44.276 42.059 -0.049 0.000 1.338 90 L HN 0.258 nan 8.230 nan 0.000 0.414 91 A N 1.699 124.491 122.820 -0.047 0.000 2.435 91 A HA 0.641 4.961 4.320 -0.000 0.000 0.304 91 A C -1.096 176.458 177.584 -0.050 0.000 1.064 91 A CA -0.609 51.402 52.037 -0.044 0.000 0.727 91 A CB 1.558 20.535 19.000 -0.038 0.000 1.284 91 A HN 0.699 nan 8.150 nan 0.000 0.415 92 Q N 0.425 120.192 119.800 -0.056 0.000 2.361 92 Q HA 0.225 4.565 4.340 -0.000 0.000 0.276 92 Q C 1.109 177.074 176.000 -0.060 0.000 1.022 92 Q CA 0.655 56.413 55.803 -0.074 0.000 0.898 92 Q CB 0.614 29.305 28.738 -0.079 0.000 1.246 92 Q HN 0.891 nan 8.270 nan 0.000 0.410 93 T N -2.079 112.431 114.554 -0.073 0.000 3.044 93 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 93 T C 0.109 174.799 174.700 -0.018 0.000 1.073 93 T CA 0.619 62.696 62.100 -0.037 0.000 1.125 93 T CB 0.330 69.182 68.868 -0.028 0.000 0.908 93 T HN 0.594 nan 8.240 nan 0.000 0.480 94 D N -1.337 119.030 120.400 -0.055 0.000 2.652 94 D HA 0.605 5.245 4.640 -0.000 0.000 0.285 94 D C 1.227 177.516 176.300 -0.018 0.000 1.173 94 D CA -0.101 53.912 54.000 0.022 0.000 0.981 94 D CB 0.963 41.876 40.800 0.189 0.000 1.440 94 D HN -0.038 nan 8.370 nan 0.000 0.485 95 G N -0.434 108.428 108.800 0.103 0.000 2.396 95 G HA2 0.042 4.002 3.960 -0.000 0.000 0.214 95 G HA3 0.042 4.002 3.960 -0.000 0.000 0.214 95 G C 0.592 175.546 174.900 0.089 0.000 1.166 95 G CA 0.406 45.556 45.100 0.083 0.000 0.793 95 G HN 0.425 nan 8.290 nan 0.000 0.533 96 F N 1.153 121.100 119.950 -0.006 0.000 2.563 96 F HA 0.471 4.998 4.527 -0.000 0.000 0.363 96 F C 1.051 176.846 175.800 -0.008 0.000 1.123 96 F CA -1.377 56.618 58.000 -0.007 0.000 1.307 96 F CB 0.458 39.455 39.000 -0.006 0.000 1.115 96 F HN -0.039 nan 8.300 nan 0.000 0.592 97 E N 2.544 122.743 120.200 -0.001 0.000 2.331 97 E HA -0.008 4.342 4.350 -0.000 0.000 0.199 97 E C 2.147 178.651 176.600 -0.160 0.000 1.008 97 E CA 1.381 57.727 56.400 -0.090 0.000 0.843 97 E CB -0.429 29.264 29.700 -0.011 0.000 0.761 97 E HN 0.950 nan 8.360 nan 0.000 0.507 98 G N -0.095 108.627 108.800 -0.130 0.000 2.880 98 G HA2 0.169 4.129 3.960 -0.000 0.000 0.209 98 G HA3 0.169 4.129 3.960 -0.000 0.000 0.209 98 G C 0.518 175.170 174.900 -0.414 0.000 1.157 98 G CA 0.221 45.278 45.100 -0.073 0.000 0.779 98 G HN 0.348 nan 8.290 nan 0.000 0.539 99 A N 1.481 123.591 122.820 -1.184 0.000 2.462 99 A HA 0.545 4.865 4.320 -0.000 0.000 0.243 99 A C -1.487 175.866 177.584 -0.385 0.000 1.076 99 A CA -0.838 50.599 52.037 -1.000 0.000 0.773 99 A CB 0.330 18.639 19.000 -1.151 0.000 1.010 99 A HN 0.236 nan 8.150 nan 0.000 0.493 100 P HA 0.390 nan 4.420 nan 0.000 0.276 100 P C -0.760 176.481 177.300 -0.098 0.000 1.252 100 P CA -0.246 62.789 63.100 -0.107 0.000 0.802 100 P CB 0.685 32.358 31.700 -0.045 0.000 1.035 101 L N 0.653 121.838 121.223 -0.063 0.000 2.375 101 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 101 L C 0.478 177.336 176.870 -0.021 0.000 1.058 101 L CA -0.714 54.095 54.840 -0.052 0.000 0.803 101 L CB 1.077 43.106 42.059 -0.049 0.000 1.212 101 L HN 0.374 nan 8.230 nan 0.000 0.451 102 Q N 3.566 123.351 119.800 -0.025 0.000 2.340 102 Q HA 0.439 4.779 4.340 -0.000 0.000 0.268 102 Q C -2.634 173.340 176.000 -0.043 0.000 1.031 102 Q CA -2.028 53.766 55.803 -0.015 0.000 0.804 102 Q CB 2.190 30.919 28.738 -0.015 0.000 1.286 102 Q HN 0.138 nan 8.270 nan 0.000 0.448 103 P HA 0.018 nan 4.420 nan 0.000 0.268 103 P C -0.047 177.190 177.300 -0.105 0.000 1.205 103 P CA 0.091 63.115 63.100 -0.127 0.000 0.771 103 P CB 1.035 32.574 31.700 -0.269 0.000 0.858 104 T N -0.590 113.910 114.554 -0.090 0.000 3.037 104 T HA 0.286 4.635 4.350 -0.000 0.000 0.251 104 T C 1.081 175.736 174.700 -0.074 0.000 1.079 104 T CA 0.663 62.721 62.100 -0.070 0.000 1.067 104 T CB -0.047 68.789 68.868 -0.053 0.000 0.948 104 T HN 0.499 nan 8.240 nan 0.000 0.496 105 G N 1.171 109.914 108.800 -0.095 0.000 3.340 105 G HA2 0.376 4.336 3.960 -0.000 0.000 0.176 105 G HA3 0.376 4.336 3.960 -0.000 0.000 0.176 105 G C -1.173 173.651 174.900 -0.126 0.000 1.103 105 G CA -0.638 44.408 45.100 -0.089 0.000 0.779 105 G HN 0.253 nan 8.290 nan 0.000 0.673 106 N N 2.042 120.674 118.700 -0.114 0.000 2.437 106 N HA 0.257 4.997 4.740 -0.000 0.000 0.243 106 N C -1.258 174.140 175.510 -0.187 0.000 1.041 106 N CA -1.957 51.008 53.050 -0.141 0.000 0.940 106 N CB 1.937 40.375 38.487 -0.082 0.000 1.133 106 N HN -0.005 nan 8.380 nan 0.000 0.506 107 P HA -0.155 nan 4.420 nan 0.000 0.218 107 P C 1.498 178.663 177.300 -0.226 0.000 1.148 107 P CA 1.028 63.892 63.100 -0.394 0.000 0.822 107 P CB 0.543 31.633 31.700 -1.016 0.000 0.784 108 L N -0.921 120.160 121.223 -0.236 0.000 2.027 108 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 108 L C 2.768 179.613 176.870 -0.042 0.000 1.074 108 L CA 1.248 55.917 54.840 -0.286 0.000 0.745 108 L CB -1.168 40.526 42.059 -0.609 0.000 0.898 108 L HN -0.156 nan 8.230 nan 0.000 0.433 109 V N -0.312 119.615 119.914 0.021 0.000 2.379 109 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 109 V C 1.901 178.029 176.094 0.057 0.000 1.044 109 V CA 1.663 64.017 62.300 0.090 0.000 1.036 109 V CB -0.485 31.366 31.823 0.047 0.000 0.664 109 V HN 0.399 nan 8.190 nan 0.000 0.453 110 D N 0.361 120.763 120.400 0.003 0.000 2.312 110 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 110 D C 1.267 177.587 176.300 0.033 0.000 0.964 110 D CA 1.037 55.039 54.000 0.003 0.000 0.877 110 D CB -0.252 40.520 40.800 -0.048 0.000 0.924 110 D HN 0.470 nan 8.370 nan 0.000 0.515 111 A N -0.224 122.625 122.820 0.048 0.000 2.546 111 A HA -0.065 4.254 4.320 -0.000 0.000 0.295 111 A C 0.394 177.974 177.584 -0.007 0.000 1.455 111 A CA 0.638 52.726 52.037 0.084 0.000 0.730 111 A CB -2.184 16.975 19.000 0.266 0.000 1.111 111 A HN 0.339 nan 8.150 nan 0.000 0.411 112 V N -2.387 117.521 119.914 -0.011 0.000 3.046 112 V HA 1.014 5.134 4.120 -0.000 0.000 0.316 112 V C 1.496 177.640 176.094 0.083 0.000 1.104 112 V CA 0.015 62.309 62.300 -0.010 0.000 1.006 112 V CB 1.103 32.900 31.823 -0.043 0.000 1.058 112 V HN 2.659 nan 8.190 nan 0.000 0.440 113 G N 1.935 110.782 108.800 0.079 0.000 2.574 113 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.286 113 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.286 113 G C -1.017 173.931 174.900 0.080 0.000 1.212 113 G CA 0.372 45.543 45.100 0.119 0.000 0.979 113 G HN 0.981 nan 8.290 nan 0.000 0.557 114 P HA 0.181 nan 4.420 nan 0.000 0.239 114 P C 1.027 178.364 177.300 0.062 0.000 1.184 114 P CA 1.859 64.974 63.100 0.023 0.000 0.760 114 P CB -0.125 31.542 31.700 -0.055 0.000 0.884 115 A N -0.734 122.145 122.820 0.098 0.000 2.345 115 A HA 0.236 4.556 4.320 -0.000 0.000 0.225 115 A C 0.993 178.637 177.584 0.100 0.000 1.243 115 A CA -0.013 52.070 52.037 0.076 0.000 0.875 115 A CB -0.354 18.675 19.000 0.048 0.000 0.929 115 A HN 0.094 nan 8.150 nan 0.000 0.502 116 S N 0.532 116.269 115.700 0.062 0.000 2.565 116 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 116 S C -0.330 174.301 174.600 0.052 0.000 1.326 116 S CA -0.205 57.987 58.200 -0.013 0.000 1.045 116 S CB 0.134 63.293 63.200 -0.068 0.000 0.918 116 S HN 0.515 nan 8.310 nan 0.000 0.505 117 Y N -0.181 120.142 120.300 0.038 0.000 2.587 117 Y HA 0.864 5.413 4.550 -0.002 0.000 0.337 117 Y C -0.129 175.792 175.900 0.034 0.000 1.065 117 Y CA -1.718 56.408 58.100 0.044 0.000 1.126 117 Y CB 0.439 38.925 38.460 0.043 0.000 1.279 117 Y HN 0.618 nan 8.280 nan 0.000 0.489 118 A N 0.982 123.908 122.820 0.176 0.000 2.279 118 A HA 0.421 4.741 4.320 -0.000 0.000 0.303 118 A C -0.022 177.670 177.584 0.180 0.000 1.108 118 A CA -0.857 51.233 52.037 0.089 0.000 0.830 118 A CB 0.321 19.371 19.000 0.083 0.000 1.106 118 A HN 0.771 nan 8.150 nan 0.000 0.493 119 E N 1.784 122.044 120.200 0.101 0.000 2.676 119 E HA 0.040 4.390 4.350 -0.000 0.000 0.318 119 E C 0.044 176.708 176.600 0.106 0.000 1.514 119 E CA 0.133 56.610 56.400 0.128 0.000 1.667 119 E CB -0.440 29.303 29.700 0.072 0.000 1.336 119 E HN 0.446 nan 8.360 nan 0.000 0.492 120 R N 0.148 120.719 120.500 0.118 0.000 2.774 120 R HA 0.332 4.672 4.340 -0.000 0.000 0.269 120 R C 0.533 176.875 176.300 0.070 0.000 1.068 120 R CA -0.252 55.899 56.100 0.084 0.000 1.180 120 R CB 0.444 30.794 30.300 0.083 0.000 1.077 120 R HN 0.151 nan 8.270 nan 0.000 0.513 121 A N 1.465 124.318 122.820 0.056 0.000 2.462 121 A HA 0.001 4.320 4.320 -0.000 0.000 0.243 121 A C 0.175 177.781 177.584 0.037 0.000 1.076 121 A CA -0.127 51.938 52.037 0.047 0.000 0.773 121 A CB 0.242 19.269 19.000 0.045 0.000 1.010 121 A HN 0.616 nan 8.150 nan 0.000 0.493 122 E N 1.290 121.508 120.200 0.029 0.000 2.261 122 E HA 0.242 4.592 4.350 -0.000 0.000 0.308 122 E C -0.282 176.327 176.600 0.016 0.000 1.400 122 E CA 0.097 56.506 56.400 0.016 0.000 1.542 122 E CB -0.326 29.380 29.700 0.010 0.000 1.369 122 E HN 0.557 nan 8.360 nan 0.000 0.493 123 V N -2.420 117.507 119.914 0.021 0.000 2.914 123 V HA 0.509 4.628 4.120 -0.000 0.000 0.314 123 V C 0.165 176.272 176.094 0.021 0.000 1.084 123 V CA -1.124 61.189 62.300 0.021 0.000 0.963 123 V CB 2.043 33.884 31.823 0.030 0.000 1.025 123 V HN -0.114 nan 8.190 nan 0.000 0.432 124 V N 2.719 122.643 119.914 0.015 0.000 2.470 124 V HA 0.205 4.324 4.120 -0.000 0.000 0.276 124 V C 0.413 176.518 176.094 0.018 0.000 1.040 124 V CA 0.209 62.521 62.300 0.019 0.000 1.008 124 V CB 0.698 32.528 31.823 0.012 0.000 0.990 124 V HN 1.074 nan 8.190 nan 0.000 0.477 125 D N 3.957 124.380 120.400 0.038 0.000 2.458 125 D HA 0.398 5.037 4.640 -0.000 0.000 0.243 125 D C 0.157 176.470 176.300 0.023 0.000 1.146 125 D CA 0.474 54.502 54.000 0.046 0.000 0.877 125 D CB 1.186 42.027 40.800 0.069 0.000 1.176 125 D HN 0.782 nan 8.370 nan 0.000 0.461 126 A N 2.551 125.375 122.820 0.007 0.000 2.330 126 A HA 0.676 4.996 4.320 -0.000 0.000 0.329 126 A C 0.369 177.972 177.584 0.032 0.000 1.135 126 A CA -0.521 51.478 52.037 -0.062 0.000 0.817 126 A CB 0.922 19.714 19.000 -0.348 0.000 1.269 126 A HN 0.630 nan 8.150 nan 0.000 0.469 127 T N -1.642 112.921 114.554 0.014 0.000 2.788 127 T HA 0.289 4.639 4.350 -0.000 0.000 0.280 127 T C 1.113 175.905 174.700 0.154 0.000 0.984 127 T CA 0.223 62.367 62.100 0.074 0.000 0.972 127 T CB 0.870 69.772 68.868 0.057 0.000 1.039 127 T HN 1.223 nan 8.240 nan 0.000 0.530 128 V N 0.441 120.443 119.914 0.146 0.000 2.720 128 V HA -0.106 4.013 4.120 -0.000 0.000 0.256 128 V C 1.422 177.636 176.094 0.199 0.000 1.082 128 V CA 2.037 64.437 62.300 0.167 0.000 1.101 128 V CB -0.912 30.961 31.823 0.084 0.000 0.693 128 V HN 0.858 nan 8.190 nan 0.000 0.479 129 D N -0.148 120.333 120.400 0.135 0.000 2.340 129 D HA 0.196 4.836 4.640 -0.000 0.000 0.220 129 D C 1.626 177.969 176.300 0.072 0.000 1.039 129 D CA 1.006 55.068 54.000 0.104 0.000 0.866 129 D CB 0.528 41.368 40.800 0.068 0.000 0.913 129 D HN 0.649 nan 8.370 nan 0.000 0.523 130 G N 1.332 110.136 108.800 0.007 0.000 2.141 130 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 130 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 130 G C 0.312 175.114 174.900 -0.164 0.000 0.984 130 G CA -0.093 44.872 45.100 -0.225 0.000 0.660 130 G HN 0.287 nan 8.290 nan 0.000 0.525 131 K N 0.173 120.524 120.400 -0.083 0.000 2.132 131 K HA 0.746 5.066 4.320 -0.000 0.000 0.241 131 K C 0.732 177.298 176.600 -0.057 0.000 1.000 131 K CA -0.219 56.036 56.287 -0.054 0.000 0.911 131 K CB 1.198 33.689 32.500 -0.016 0.000 1.093 131 K HN 0.542 nan 8.250 nan 0.000 0.460 132 A N 1.700 124.495 122.820 -0.042 0.000 2.522 132 A HA -0.018 4.301 4.320 -0.000 0.000 0.256 132 A C 1.136 178.712 177.584 -0.013 0.000 1.086 132 A CA 0.194 52.217 52.037 -0.023 0.000 0.763 132 A CB 0.101 19.091 19.000 -0.016 0.000 1.024 132 A HN 0.883 nan 8.150 nan 0.000 0.502 133 K N 2.077 122.485 120.400 0.014 0.000 2.001 133 K HA -0.052 4.267 4.320 -0.000 0.000 0.208 133 K C -0.211 176.413 176.600 0.039 0.000 1.048 133 K CA 1.080 57.384 56.287 0.028 0.000 0.932 133 K CB -0.135 32.399 32.500 0.057 0.000 0.715 133 K HN 0.649 nan 8.250 nan 0.000 0.437 134 I N 2.650 123.288 120.570 0.113 0.000 2.291 134 I HA 0.112 4.281 4.170 -0.000 0.000 0.290 134 I C -0.605 175.663 176.117 0.252 0.000 1.050 134 I CA -0.416 61.015 61.300 0.219 0.000 1.245 134 I CB 1.263 39.460 38.000 0.329 0.000 1.405 134 I HN -0.001 nan 8.210 nan 0.000 0.478 135 V N 5.240 125.180 119.914 0.043 0.000 3.114 135 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 135 V C -2.808 172.904 176.094 -0.636 0.000 1.168 135 V CA -2.203 59.879 62.300 -0.363 0.000 1.015 135 V CB 2.155 33.798 31.823 -0.300 0.000 1.050 135 V HN 0.420 nan 8.190 nan 0.000 0.433 136 P HA 0.280 nan 4.420 nan 0.000 0.272 136 P C 0.891 177.950 177.300 -0.402 0.000 1.230 136 P CA -0.230 62.286 63.100 -0.973 0.000 0.788 136 P CB 1.307 32.354 31.700 -1.089 0.000 0.949 137 L N 1.310 122.416 121.223 -0.195 0.000 2.191 137 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 137 L C 2.834 179.658 176.870 -0.077 0.000 1.103 137 L CA 1.351 56.156 54.840 -0.057 0.000 0.769 137 L CB -0.740 41.340 42.059 0.036 0.000 0.908 137 L HN 0.483 nan 8.230 nan 0.000 0.438 138 R N -0.361 120.064 120.500 -0.126 0.000 2.159 138 R HA -0.116 4.223 4.340 -0.000 0.000 0.237 138 R C 1.671 177.911 176.300 -0.100 0.000 1.131 138 R CA 1.472 57.514 56.100 -0.097 0.000 0.982 138 R CB -0.528 29.708 30.300 -0.107 0.000 0.868 138 R HN 0.196 nan 8.270 nan 0.000 0.453 139 V N 0.846 120.670 119.914 -0.150 0.000 2.581 139 V HA 0.173 4.292 4.120 -0.000 0.000 0.240 139 V C 1.431 177.475 176.094 -0.083 0.000 1.054 139 V CA 0.985 63.207 62.300 -0.131 0.000 1.076 139 V CB 0.169 31.872 31.823 -0.200 0.000 0.748 139 V HN 0.451 nan 8.190 nan 0.000 0.474 140 A N 1.145 123.908 122.820 -0.095 0.000 3.118 140 A HA 0.258 4.578 4.320 -0.000 0.000 0.256 140 A C 1.713 179.360 177.584 0.105 0.000 1.667 140 A CA 0.535 52.563 52.037 -0.016 0.000 1.338 140 A CB -0.904 17.987 19.000 -0.181 0.000 1.127 140 A HN 0.592 nan 8.150 nan 0.000 0.634 141 T N -1.431 113.164 114.554 0.068 0.000 2.897 141 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 141 T C 0.983 175.739 174.700 0.093 0.000 1.084 141 T CA 1.439 63.579 62.100 0.066 0.000 1.123 141 T CB -0.403 68.482 68.868 0.028 0.000 0.865 141 T HN 0.637 nan 8.240 nan 0.000 0.496 142 D N -0.136 120.346 120.400 0.137 0.000 2.349 142 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 142 D C -0.071 176.207 176.300 -0.036 0.000 1.029 142 D CA -0.246 53.785 54.000 0.052 0.000 0.879 142 D CB -0.555 40.261 40.800 0.026 0.000 0.906 142 D HN 0.404 nan 8.370 nan 0.000 0.528 143 F N 0.931 120.857 119.950 -0.040 0.000 2.470 143 F HA 0.537 5.064 4.527 0.000 0.000 0.329 143 F C 0.825 176.635 175.800 0.017 0.000 1.072 143 F CA -0.736 57.235 58.000 -0.048 0.000 0.989 143 F CB 1.976 40.945 39.000 -0.051 0.000 1.193 143 F HN -0.113 nan 8.300 nan 0.000 0.481 144 S N 0.742 116.551 115.700 0.182 0.000 2.625 144 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 144 S C -1.139 173.628 174.600 0.278 0.000 1.161 144 S CA -1.029 57.287 58.200 0.193 0.000 0.820 144 S CB 1.152 64.398 63.200 0.076 0.000 1.137 144 S HN 0.428 nan 8.310 nan 0.000 0.470 145 I N 1.931 122.659 120.570 0.262 0.000 2.441 145 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 145 I C 1.004 177.215 176.117 0.157 0.000 1.049 145 I CA -0.533 60.937 61.300 0.283 0.000 1.381 145 I CB 1.030 39.115 38.000 0.141 0.000 1.409 145 I HN 0.928 nan 8.210 nan 0.000 0.523 146 A N 5.297 128.210 122.820 0.154 0.000 2.531 146 A HA 0.018 4.338 4.320 -0.000 0.000 0.236 146 A C 0.283 177.906 177.584 0.065 0.000 1.062 146 A CA -0.136 51.953 52.037 0.086 0.000 0.760 146 A CB 0.060 19.109 19.000 0.083 0.000 0.995 146 A HN 0.733 nan 8.150 nan 0.000 0.501 147 E N 1.085 121.310 120.200 0.041 0.000 2.415 147 E HA 0.389 4.739 4.350 -0.000 0.000 0.260 147 E C 1.128 177.747 176.600 0.031 0.000 1.016 147 E CA 1.522 57.940 56.400 0.031 0.000 0.924 147 E CB -0.065 29.646 29.700 0.020 0.000 0.961 147 E HN 1.433 nan 8.360 nan 0.000 0.459 148 G N 4.304 113.122 108.800 0.028 0.000 2.316 148 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.203 148 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.203 148 G C -0.210 174.708 174.900 0.029 0.000 0.999 148 G CA -0.040 45.075 45.100 0.026 0.000 0.649 148 G HN 0.581 nan 8.290 nan 0.000 0.489 149 D N 0.442 120.865 120.400 0.038 0.000 2.277 149 D HA 0.542 5.182 4.640 -0.000 0.000 0.250 149 D C 0.638 176.950 176.300 0.021 0.000 1.032 149 D CA -0.366 53.657 54.000 0.037 0.000 0.947 149 D CB 2.093 42.930 40.800 0.062 0.000 1.159 149 D HN 0.099 nan 8.370 nan 0.000 0.460 150 V N 1.571 121.490 119.914 0.008 0.000 2.585 150 V HA -0.029 4.091 4.120 -0.000 0.000 0.296 150 V C 0.523 176.601 176.094 -0.028 0.000 1.035 150 V CA 0.137 62.432 62.300 -0.008 0.000 1.084 150 V CB 0.911 32.727 31.823 -0.011 0.000 0.953 150 V HN 0.435 nan 8.190 nan 0.000 0.483 151 D N 7.473 127.855 120.400 -0.031 0.000 2.396 151 D HA 0.238 4.878 4.640 -0.000 0.000 0.225 151 D C -1.285 174.982 176.300 -0.055 0.000 1.121 151 D CA -1.836 52.133 54.000 -0.052 0.000 0.853 151 D CB 1.964 42.744 40.800 -0.033 0.000 1.043 151 D HN 0.321 nan 8.370 nan 0.000 0.500 152 P HA -0.028 nan 4.420 nan 0.000 0.233 152 P C 0.117 177.386 177.300 -0.051 0.000 1.167 152 P CA 0.035 63.097 63.100 -0.062 0.000 0.770 152 P CB 0.342 31.996 31.700 -0.077 0.000 0.837 153 R N 0.567 121.034 120.500 -0.055 0.000 2.446 153 R HA 0.289 4.629 4.340 -0.000 0.000 0.325 153 R C 1.358 177.641 176.300 -0.028 0.000 0.997 153 R CA 0.950 57.026 56.100 -0.039 0.000 1.010 153 R CB -0.610 29.666 30.300 -0.039 0.000 0.946 153 R HN 0.244 nan 8.270 nan 0.000 0.422 154 G N 2.359 111.144 108.800 -0.025 0.000 2.259 154 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.217 154 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.217 154 G C 0.201 175.086 174.900 -0.024 0.000 1.001 154 G CA -0.674 44.413 45.100 -0.022 0.000 0.627 154 G HN 0.409 nan 8.290 nan 0.000 0.501 155 L N 2.979 124.186 121.223 -0.027 0.000 2.436 155 L HA 0.430 4.770 4.340 -0.000 0.000 0.265 155 L C -1.426 175.423 176.870 -0.035 0.000 1.168 155 L CA -1.805 53.019 54.840 -0.027 0.000 0.815 155 L CB 0.605 42.648 42.059 -0.026 0.000 1.109 155 L HN 0.072 nan 8.230 nan 0.000 0.462 156 P HA 0.182 nan 4.420 nan 0.000 0.279 156 P C -1.041 176.223 177.300 -0.059 0.000 1.252 156 P CA -0.379 62.691 63.100 -0.051 0.000 0.811 156 P CB 1.800 33.475 31.700 -0.042 0.000 1.035 157 V N 2.694 122.548 119.914 -0.099 0.000 2.357 157 V HA 0.190 4.310 4.120 -0.000 0.000 0.284 157 V C 0.308 176.337 176.094 -0.109 0.000 1.018 157 V CA -0.646 61.587 62.300 -0.112 0.000 0.841 157 V CB 1.662 33.356 31.823 -0.214 0.000 0.991 157 V HN 0.254 nan 8.190 nan 0.000 0.437 158 V N 4.891 124.788 119.914 -0.029 0.000 2.370 158 V HA 0.703 4.823 4.120 -0.000 0.000 0.279 158 V C 0.712 176.851 176.094 0.075 0.000 1.029 158 V CA -0.359 61.944 62.300 0.005 0.000 0.870 158 V CB 1.274 33.107 31.823 0.017 0.000 0.984 158 V HN 0.975 nan 8.190 nan 0.000 0.451 159 A N 4.215 127.103 122.820 0.112 0.000 2.250 159 A HA 0.726 5.045 4.320 -0.000 0.000 0.283 159 A C 1.707 179.381 177.584 0.150 0.000 1.206 159 A CA 0.322 52.496 52.037 0.229 0.000 0.840 159 A CB 0.134 19.326 19.000 0.319 0.000 1.220 159 A HN 1.233 nan 8.150 nan 0.000 0.505 160 A N -0.290 122.620 122.820 0.150 0.000 2.024 160 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 160 A C 1.245 178.875 177.584 0.076 0.000 1.164 160 A CA 2.088 54.185 52.037 0.100 0.000 0.643 160 A CB -0.739 18.313 19.000 0.086 0.000 0.806 160 A HN 0.825 nan 8.150 nan 0.000 0.451 161 D N -2.340 118.108 120.400 0.080 0.000 2.340 161 D HA 0.274 4.914 4.640 -0.000 0.000 0.220 161 D C 1.218 177.548 176.300 0.049 0.000 1.039 161 D CA 0.863 54.898 54.000 0.059 0.000 0.866 161 D CB -0.613 40.223 40.800 0.059 0.000 0.913 161 D HN 0.720 nan 8.370 nan 0.000 0.523 162 G N -0.013 108.818 108.800 0.053 0.000 2.234 162 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 162 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 162 G C 0.252 175.170 174.900 0.029 0.000 0.987 162 G CA 0.414 45.537 45.100 0.038 0.000 0.625 162 G HN 0.823 nan 8.290 nan 0.000 0.532 163 V N 0.367 120.301 119.914 0.033 0.000 2.567 163 V HA 0.708 4.828 4.120 -0.000 0.000 0.289 163 V C 0.595 176.691 176.094 0.003 0.000 1.049 163 V CA -0.174 62.137 62.300 0.019 0.000 0.969 163 V CB 1.726 33.563 31.823 0.023 0.000 0.995 163 V HN 0.410 nan 8.190 nan 0.000 0.471 164 E N 3.836 124.025 120.200 -0.018 0.000 2.417 164 E HA 0.322 4.671 4.350 -0.000 0.000 0.261 164 E C 0.800 177.347 176.600 -0.088 0.000 1.000 164 E CA 0.525 56.892 56.400 -0.054 0.000 0.919 164 E CB 1.290 30.961 29.700 -0.049 0.000 0.955 164 E HN 0.956 nan 8.360 nan 0.000 0.455 165 A N 3.682 126.389 122.820 -0.188 0.000 2.140 165 A HA 0.402 4.722 4.320 -0.000 0.000 0.209 165 A C 0.762 178.155 177.584 -0.318 0.000 1.181 165 A CA 0.881 52.735 52.037 -0.306 0.000 0.824 165 A CB 0.470 19.037 19.000 -0.722 0.000 0.879 165 A HN 0.743 nan 8.150 nan 0.000 0.480 166 G N -2.277 106.364 108.800 -0.265 0.000 2.325 166 G HA2 0.444 4.404 3.960 -0.000 0.000 0.295 166 G HA3 0.444 4.404 3.960 -0.000 0.000 0.295 166 G C -1.267 173.552 174.900 -0.134 0.000 1.274 166 G CA 0.131 45.120 45.100 -0.184 0.000 0.857 166 G HN 0.201 nan 8.290 nan 0.000 0.499 167 T N 0.223 114.722 114.554 -0.092 0.000 2.861 167 T HA 0.566 4.915 4.350 -0.000 0.000 0.287 167 T C -0.078 174.597 174.700 -0.042 0.000 1.003 167 T CA -0.353 61.711 62.100 -0.061 0.000 0.977 167 T CB 1.876 70.719 68.868 -0.041 0.000 0.996 167 T HN 0.623 nan 8.240 nan 0.000 0.448 168 V N 3.756 123.650 119.914 -0.035 0.000 2.572 168 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 168 V C 1.611 177.701 176.094 -0.006 0.000 1.039 168 V CA 0.421 62.712 62.300 -0.015 0.000 1.055 168 V CB 0.889 32.699 31.823 -0.021 0.000 0.969 168 V HN 1.202 nan 8.190 nan 0.000 0.482 169 T N -0.715 113.849 114.554 0.017 0.000 2.955 169 T HA 0.256 4.606 4.350 -0.000 0.000 0.251 169 T C 0.226 174.939 174.700 0.022 0.000 1.002 169 T CA 0.049 62.160 62.100 0.018 0.000 0.970 169 T CB 0.575 69.460 68.868 0.030 0.000 1.091 169 T HN 0.592 nan 8.240 nan 0.000 0.495 170 D N -0.392 120.038 120.400 0.050 0.000 2.692 170 D HA 0.563 5.203 4.640 -0.000 0.000 0.290 170 D C -2.093 174.255 176.300 0.081 0.000 1.281 170 D CA -0.618 53.406 54.000 0.040 0.000 0.804 170 D CB 1.886 42.709 40.800 0.037 0.000 1.331 170 D HN 0.085 nan 8.370 nan 0.000 0.432 171 L N 0.714 121.954 121.223 0.028 0.000 2.385 171 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 171 L C -0.943 176.059 176.870 0.221 0.000 0.990 171 L CA -0.488 54.378 54.840 0.043 0.000 0.821 171 L CB 1.594 43.397 42.059 -0.427 0.000 1.279 171 L HN 0.262 nan 8.230 nan 0.000 0.412 172 W N 3.309 124.688 121.300 0.132 0.000 2.335 172 W HA 0.671 5.332 4.660 0.002 0.000 0.307 172 W C -0.083 176.616 176.519 0.300 0.000 1.117 172 W CA -0.588 56.868 57.345 0.185 0.000 1.228 172 W CB 1.453 31.019 29.460 0.177 0.000 1.240 172 W HN 0.205 nan 8.180 nan 0.000 0.468 173 V N 4.453 124.571 119.914 0.340 0.000 2.732 173 V HA 0.358 4.478 4.120 -0.000 0.000 0.310 173 V C -0.532 175.576 176.094 0.022 0.000 1.053 173 V CA -0.688 61.705 62.300 0.155 0.000 0.957 173 V CB 1.815 33.556 31.823 -0.136 0.000 1.018 173 V HN 0.419 nan 8.190 nan 0.000 0.452 174 D N 4.702 125.118 120.400 0.027 0.000 2.411 174 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 174 D C 1.100 177.385 176.300 -0.024 0.000 1.156 174 D CA -0.186 53.852 54.000 0.063 0.000 0.874 174 D CB 0.891 41.791 40.800 0.166 0.000 1.034 174 D HN 0.563 nan 8.370 nan 0.000 0.502 175 R N 1.702 122.119 120.500 -0.139 0.000 2.237 175 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 175 R C 1.684 178.093 176.300 0.182 0.000 1.080 175 R CA 0.625 56.640 56.100 -0.142 0.000 0.995 175 R CB 0.195 30.366 30.300 -0.216 0.000 0.875 175 R HN 0.283 nan 8.270 nan 0.000 0.462 176 S N 0.577 116.335 115.700 0.097 0.000 2.425 176 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 176 S C 1.081 175.675 174.600 -0.009 0.000 1.024 176 S CA 0.830 59.068 58.200 0.063 0.000 0.951 176 S CB 0.237 63.466 63.200 0.048 0.000 0.796 176 S HN 0.371 nan 8.310 nan 0.000 0.498 177 E N -0.251 119.969 120.200 0.033 0.000 2.630 177 E HA 0.179 4.528 4.350 -0.000 0.000 0.218 177 E C -0.987 175.669 176.600 0.095 0.000 0.977 177 E CA -0.253 56.134 56.400 -0.022 0.000 1.038 177 E CB 0.230 29.925 29.700 -0.008 0.000 1.051 177 E HN 0.565 nan 8.360 nan 0.000 0.487 178 H N 0.021 119.184 119.070 0.156 0.000 2.591 178 H HA -0.251 4.305 4.556 -0.001 0.000 0.325 178 H C -1.225 174.165 175.328 0.103 0.000 1.096 178 H CA 0.234 56.394 56.048 0.187 0.000 1.108 178 H CB -1.382 28.469 29.762 0.149 0.000 1.590 178 H HN 0.266 nan 8.280 nan 0.000 0.399 179 Y N 0.953 121.231 120.300 -0.036 0.000 2.442 179 Y HA 0.337 4.887 4.550 -0.001 0.000 0.330 179 Y C -1.387 174.445 175.900 -0.113 0.000 1.100 179 Y CA -1.584 56.457 58.100 -0.099 0.000 1.034 179 Y CB 0.773 39.229 38.460 -0.007 0.000 1.285 179 Y HN 0.070 nan 8.280 nan 0.000 0.440 180 F N 5.610 125.365 119.950 -0.324 0.000 2.443 180 F HA 0.444 4.971 4.527 -0.001 0.000 0.353 180 F C 1.182 176.737 175.800 -0.408 0.000 1.101 180 F CA 0.111 57.967 58.000 -0.240 0.000 1.226 180 F CB 1.126 40.022 39.000 -0.172 0.000 1.140 180 F HN 0.566 nan 8.300 nan 0.000 0.557 181 R N 1.333 121.875 120.500 0.070 0.000 2.435 181 R HA 0.212 4.551 4.340 -0.000 0.000 0.221 181 R C -0.967 175.101 176.300 -0.387 0.000 0.885 181 R CA 0.045 56.049 56.100 -0.159 0.000 1.018 181 R CB 0.603 30.860 30.300 -0.072 0.000 1.259 181 R HN 0.540 nan 8.270 nan 0.000 0.597 182 Y N -0.271 120.094 120.300 0.108 0.000 2.615 182 Y HA 0.500 5.049 4.550 -0.002 0.000 0.341 182 Y C -0.551 175.388 175.900 0.065 0.000 1.089 182 Y CA -0.991 57.126 58.100 0.029 0.000 1.049 182 Y CB 1.683 40.073 38.460 -0.116 0.000 1.296 182 Y HN -0.257 nan 8.280 nan 0.000 0.470 183 L N 1.425 122.759 121.223 0.185 0.000 2.354 183 L HA 0.581 4.920 4.340 -0.000 0.000 0.269 183 L C -0.789 176.162 176.870 0.135 0.000 1.005 183 L CA -0.832 54.086 54.840 0.130 0.000 0.819 183 L CB 2.432 44.517 42.059 0.044 0.000 1.311 183 L HN 0.680 nan 8.230 nan 0.000 0.423 184 E N 3.322 123.628 120.200 0.177 0.000 2.199 184 E HA 0.684 5.034 4.350 -0.000 0.000 0.269 184 E C -1.610 175.052 176.600 0.103 0.000 0.899 184 E CA -0.655 55.840 56.400 0.158 0.000 0.772 184 E CB 1.902 31.808 29.700 0.343 0.000 1.155 184 E HN 0.503 nan 8.360 nan 0.000 0.408 185 L N 0.369 121.636 121.223 0.074 0.000 2.376 185 L HA 0.710 5.050 4.340 -0.000 0.000 0.258 185 L C -0.817 176.064 176.870 0.019 0.000 1.013 185 L CA -1.022 53.836 54.840 0.029 0.000 0.822 185 L CB 2.245 44.298 42.059 -0.011 0.000 1.388 185 L HN 0.272 nan 8.230 nan 0.000 0.413 186 S N 0.784 116.479 115.700 -0.008 0.000 2.499 186 S HA 0.539 5.009 4.470 -0.000 0.000 0.279 186 S C -0.162 174.416 174.600 -0.038 0.000 1.219 186 S CA -0.587 57.606 58.200 -0.011 0.000 1.062 186 S CB 1.485 64.677 63.200 -0.012 0.000 0.978 186 S HN 0.427 nan 8.310 nan 0.000 0.489 187 V N 3.436 123.337 119.914 -0.022 0.000 2.432 187 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 187 V C 0.713 176.788 176.094 -0.032 0.000 1.046 187 V CA -0.791 61.489 62.300 -0.033 0.000 0.945 187 V CB 0.445 32.281 31.823 0.022 0.000 0.992 187 V HN 0.998 nan 8.190 nan 0.000 0.471 188 A N 4.216 127.004 122.820 -0.053 0.000 2.462 188 A HA 0.544 4.863 4.320 -0.000 0.000 0.243 188 A C 1.580 179.155 177.584 -0.015 0.000 1.076 188 A CA 0.572 52.588 52.037 -0.036 0.000 0.773 188 A CB -0.184 18.787 19.000 -0.048 0.000 1.010 188 A HN 2.061 nan 8.150 nan 0.000 0.493 189 G N 1.198 109.992 108.800 -0.010 0.000 2.284 189 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.261 189 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.261 189 G C 0.573 175.473 174.900 0.000 0.000 0.997 189 G CA 0.758 45.856 45.100 -0.002 0.000 0.621 189 G HN 1.280 nan 8.290 nan 0.000 0.534 190 S N -0.597 115.102 115.700 -0.000 0.000 2.739 190 S HA 0.810 5.280 4.470 -0.000 0.000 0.306 190 S C 0.175 174.772 174.600 -0.004 0.000 1.115 190 S CA 0.153 58.353 58.200 0.000 0.000 0.985 190 S CB 2.018 65.222 63.200 0.006 0.000 1.133 190 S HN 1.569 nan 8.310 nan 0.000 0.541 191 A N 1.837 124.654 122.820 -0.005 0.000 3.064 191 A HA 0.676 4.996 4.320 -0.000 0.000 0.339 191 A C -0.062 177.518 177.584 -0.005 0.000 1.078 191 A CA -0.720 51.314 52.037 -0.005 0.000 0.869 191 A CB -0.270 18.726 19.000 -0.005 0.000 1.067 191 A HN 0.788 nan 8.150 nan 0.000 0.480 192 R N -1.254 119.245 120.500 -0.003 0.000 2.774 192 R HA 0.663 5.003 4.340 -0.000 0.000 0.279 192 R C -0.658 175.645 176.300 0.005 0.000 1.022 192 R CA -0.329 55.769 56.100 -0.003 0.000 0.855 192 R CB 0.284 30.577 30.300 -0.012 0.000 1.279 192 R HN 0.310 nan 8.270 nan 0.000 0.485 193 T N -1.425 113.135 114.554 0.011 0.000 2.948 193 T HA 0.922 5.272 4.350 -0.000 0.000 0.285 193 T C -0.236 174.475 174.700 0.018 0.000 1.019 193 T CA -0.388 61.728 62.100 0.026 0.000 1.013 193 T CB 1.917 70.814 68.868 0.049 0.000 1.117 193 T HN 0.991 nan 8.240 nan 0.000 0.533 194 A N 1.013 123.856 122.820 0.038 0.000 2.589 194 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 194 A C -1.154 176.454 177.584 0.040 0.000 1.062 194 A CA -0.993 51.064 52.037 0.034 0.000 0.686 194 A CB 1.164 20.231 19.000 0.112 0.000 1.282 194 A HN 0.893 nan 8.150 nan 0.000 0.404 195 L N 1.617 122.821 121.223 -0.032 0.000 2.352 195 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 195 L C -0.446 176.507 176.870 0.139 0.000 1.034 195 L CA -0.731 54.064 54.840 -0.075 0.000 0.806 195 L CB 1.734 43.535 42.059 -0.431 0.000 1.244 195 L HN 0.755 nan 8.230 nan 0.000 0.447 196 I N 2.260 122.899 120.570 0.116 0.000 2.644 196 I HA 0.384 4.553 4.170 -0.000 0.000 0.291 196 I C -2.606 173.529 176.117 0.030 0.000 1.180 196 I CA -1.924 59.317 61.300 -0.097 0.000 1.040 196 I CB 3.253 41.107 38.000 -0.243 0.000 1.255 196 I HN 0.298 nan 8.210 nan 0.000 0.422 197 P HA 0.177 nan 4.420 nan 0.000 0.268 197 P C 0.583 177.834 177.300 -0.083 0.000 1.205 197 P CA -0.091 62.940 63.100 -0.114 0.000 0.771 197 P CB 0.770 32.506 31.700 0.060 0.000 0.858 198 L N 2.113 123.242 121.223 -0.157 0.000 2.265 198 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 198 L C 2.410 179.222 176.870 -0.098 0.000 1.117 198 L CA 1.636 56.416 54.840 -0.100 0.000 0.782 198 L CB -0.908 41.080 42.059 -0.120 0.000 0.914 198 L HN 0.592 nan 8.230 nan 0.000 0.441 199 G N -0.941 107.763 108.800 -0.160 0.000 2.498 199 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 199 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 199 G C 1.045 175.735 174.900 -0.350 0.000 1.119 199 G CA 0.239 45.184 45.100 -0.260 0.000 0.766 199 G HN 0.307 nan 8.290 nan 0.000 0.552 200 F N 0.148 120.035 119.950 -0.106 0.000 2.664 200 F HA 0.357 4.885 4.527 0.001 0.000 0.303 200 F C 0.748 176.500 175.800 -0.080 0.000 1.092 200 F CA -1.158 56.781 58.000 -0.102 0.000 1.305 200 F CB 0.232 39.109 39.000 -0.206 0.000 1.054 200 F HN -0.086 nan 8.300 nan 0.000 0.565 201 C N 0.683 120.017 119.300 0.057 0.000 2.303 201 C HA 0.343 4.803 4.460 -0.000 0.000 0.326 201 C C 0.118 175.121 174.990 0.021 0.000 1.285 201 C CA -1.068 57.974 59.018 0.039 0.000 1.675 201 C CB 0.494 28.240 27.740 0.010 0.000 2.289 201 C HN 0.174 nan 8.230 nan 0.000 0.512 202 D N 2.808 123.228 120.400 0.033 0.000 2.485 202 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 202 D C -0.218 176.091 176.300 0.015 0.000 1.112 202 D CA -0.088 53.926 54.000 0.022 0.000 0.911 202 D CB 0.926 41.745 40.800 0.031 0.000 1.019 202 D HN 0.338 nan 8.370 nan 0.000 0.516 203 V N 5.694 125.611 119.914 0.005 0.000 2.390 203 V HA 0.060 4.180 4.120 -0.000 0.000 0.260 203 V C 0.850 176.945 176.094 0.001 0.000 1.043 203 V CA -0.017 62.282 62.300 -0.002 0.000 1.047 203 V CB -0.015 31.802 31.823 -0.010 0.000 1.066 203 V HN 0.247 nan 8.190 nan 0.000 0.481 204 K N 3.839 124.240 120.400 0.002 0.000 2.123 204 K HA 0.446 4.766 4.320 -0.000 0.000 0.248 204 K C 0.772 177.371 176.600 -0.002 0.000 0.969 204 K CA -0.943 55.345 56.287 0.002 0.000 0.882 204 K CB 1.630 34.133 32.500 0.005 0.000 1.080 204 K HN 0.223 nan 8.250 nan 0.000 0.441 205 K N 0.916 121.315 120.400 -0.001 0.000 2.209 205 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 205 K C 0.998 177.594 176.600 -0.006 0.000 1.048 205 K CA 1.535 57.820 56.287 -0.003 0.000 0.940 205 K CB 0.046 32.546 32.500 -0.000 0.000 0.729 205 K HN 0.614 nan 8.250 nan 0.000 0.451 206 D N -0.359 120.038 120.400 -0.004 0.000 2.433 206 D HA 0.014 4.653 4.640 -0.000 0.000 0.211 206 D C 0.007 176.303 176.300 -0.008 0.000 1.114 206 D CA -0.001 53.995 54.000 -0.006 0.000 0.837 206 D CB 0.313 41.111 40.800 -0.003 0.000 0.984 206 D HN 0.267 nan 8.370 nan 0.000 0.505 207 K N -0.878 119.517 120.400 -0.007 0.000 2.809 207 K HA 0.384 4.704 4.320 -0.000 0.000 0.293 207 K C -1.762 174.835 176.600 -0.004 0.000 1.061 207 K CA -0.891 55.391 56.287 -0.009 0.000 0.837 207 K CB 0.707 33.204 32.500 -0.005 0.000 1.524 207 K HN -0.210 nan 8.250 nan 0.000 0.370 208 I N 2.302 122.870 120.570 -0.004 0.000 2.382 208 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 208 I C -0.418 175.716 176.117 0.027 0.000 1.007 208 I CA -0.906 60.399 61.300 0.008 0.000 1.142 208 I CB 1.325 39.326 38.000 0.003 0.000 1.289 208 I HN 0.438 nan 8.210 nan 0.000 0.453 209 V N 7.209 127.147 119.914 0.040 0.000 2.465 209 V HA 0.410 4.530 4.120 -0.000 0.000 0.279 209 V C 0.222 176.374 176.094 0.096 0.000 1.045 209 V CA -0.569 61.768 62.300 0.061 0.000 0.938 209 V CB 2.077 33.930 31.823 0.050 0.000 0.986 209 V HN 0.431 nan 8.190 nan 0.000 0.467 210 V N 4.289 124.287 119.914 0.141 0.000 2.380 210 V HA 0.269 4.388 4.120 -0.000 0.000 0.286 210 V C 0.859 177.064 176.094 0.184 0.000 1.015 210 V CA 0.065 62.482 62.300 0.195 0.000 0.834 210 V CB 1.607 33.624 31.823 0.322 0.000 1.009 210 V HN 1.038 nan 8.190 nan 0.000 0.428 211 T N -0.936 113.710 114.554 0.153 0.000 3.060 211 T HA -0.054 4.296 4.350 -0.000 0.000 0.249 211 T C 1.819 176.589 174.700 0.118 0.000 1.079 211 T CA 0.759 62.934 62.100 0.124 0.000 1.013 211 T CB 0.118 69.043 68.868 0.096 0.000 0.975 211 T HN 0.651 nan 8.240 nan 0.000 0.518 212 S N 2.344 118.131 115.700 0.145 0.000 2.399 212 S HA 0.103 4.573 4.470 -0.000 0.000 0.231 212 S C 0.925 175.531 174.600 0.009 0.000 1.022 212 S CA 0.367 58.624 58.200 0.095 0.000 0.983 212 S CB -0.880 62.366 63.200 0.076 0.000 0.803 212 S HN 0.885 nan 8.310 nan 0.000 0.480 213 I N -2.417 118.164 120.570 0.019 0.000 2.969 213 I HA 0.593 4.763 4.170 -0.000 0.000 0.307 213 I C -0.833 175.326 176.117 0.070 0.000 1.149 213 I CA -1.564 59.712 61.300 -0.040 0.000 1.008 213 I CB 1.701 39.572 38.000 -0.216 0.000 1.232 213 I HN -0.050 nan 8.210 nan 0.000 0.435 214 L N 2.287 123.550 121.223 0.067 0.000 2.456 214 L HA 0.280 4.620 4.340 -0.000 0.000 0.257 214 L C 1.793 178.806 176.870 0.239 0.000 1.162 214 L CA -0.150 54.767 54.840 0.128 0.000 0.808 214 L CB 1.561 43.668 42.059 0.079 0.000 1.136 214 L HN 0.989 nan 8.230 nan 0.000 0.466 215 S N 0.289 116.136 115.700 0.245 0.000 2.365 215 S HA -0.233 4.236 4.470 -0.000 0.000 0.225 215 S C 1.431 176.193 174.600 0.271 0.000 1.039 215 S CA 1.563 59.937 58.200 0.290 0.000 1.033 215 S CB -0.429 62.846 63.200 0.125 0.000 0.887 215 S HN 0.749 nan 8.310 nan 0.000 0.447 216 E N 1.931 122.227 120.200 0.161 0.000 2.160 216 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 216 E C 2.191 178.870 176.600 0.132 0.000 0.991 216 E CA 1.462 57.933 56.400 0.119 0.000 0.810 216 E CB -0.533 29.210 29.700 0.073 0.000 0.742 216 E HN 0.752 nan 8.360 nan 0.000 0.466 217 Q N -0.688 119.191 119.800 0.131 0.000 2.488 217 Q HA -0.006 4.334 4.340 -0.000 0.000 0.211 217 Q C 1.180 177.243 176.000 0.106 0.000 0.967 217 Q CA 0.377 56.243 55.803 0.104 0.000 0.926 217 Q CB -0.087 28.664 28.738 0.021 0.000 0.992 217 Q HN 0.273 nan 8.270 nan 0.000 0.506 218 F N 0.554 120.540 119.950 0.059 0.000 2.365 218 F HA -0.098 4.431 4.527 0.002 0.000 0.300 218 F C 2.207 177.964 175.800 -0.070 0.000 1.090 218 F CA 0.862 58.867 58.000 0.009 0.000 1.408 218 F CB -0.109 38.916 39.000 0.042 0.000 1.060 218 F HN 0.090 nan 8.300 nan 0.000 0.534 219 A N -0.300 122.596 122.820 0.127 0.000 2.019 219 A HA -0.157 4.162 4.320 -0.000 0.000 0.219 219 A C 1.693 179.242 177.584 -0.058 0.000 1.164 219 A CA 1.605 53.663 52.037 0.036 0.000 0.644 219 A CB -0.476 18.547 19.000 0.040 0.000 0.805 219 A HN 0.310 nan 8.150 nan 0.000 0.449 220 N N -0.061 118.574 118.700 -0.109 0.000 2.235 220 N HA 0.147 4.887 4.740 -0.000 0.000 0.209 220 N C -0.226 174.903 175.510 -0.635 0.000 1.122 220 N CA 0.006 52.932 53.050 -0.205 0.000 0.845 220 N CB 0.496 38.974 38.487 -0.015 0.000 1.004 220 N HN 0.183 nan 8.380 nan 0.000 0.499 221 V N 2.941 122.374 119.914 -0.801 0.000 2.694 221 V HA 0.030 4.150 4.120 -0.000 0.000 0.306 221 V C -1.806 173.912 176.094 -0.627 0.000 1.054 221 V CA -0.871 60.751 62.300 -1.129 0.000 1.161 221 V CB 0.178 31.620 31.823 -0.635 0.000 0.916 221 V HN 0.043 nan 8.190 nan 0.000 0.490 222 P HA 0.069 nan 4.420 nan 0.000 0.264 222 P C -0.376 176.779 177.300 -0.240 0.000 1.179 222 P CA 0.429 63.342 63.100 -0.312 0.000 0.763 222 P CB 0.374 31.920 31.700 -0.257 0.000 0.806 223 R N 2.026 122.416 120.500 -0.184 0.000 2.540 223 R HA 0.499 4.839 4.340 -0.000 0.000 0.287 223 R C -0.367 175.853 176.300 -0.133 0.000 0.980 223 R CA -1.029 54.985 56.100 -0.142 0.000 0.966 223 R CB 0.535 30.773 30.300 -0.105 0.000 1.106 223 R HN 0.301 nan 8.270 nan 0.000 0.480 224 L N 1.845 122.996 121.223 -0.119 0.000 2.399 224 L HA 0.090 4.430 4.340 -0.000 0.000 0.266 224 L C 1.539 178.374 176.870 -0.058 0.000 1.114 224 L CA 0.239 55.017 54.840 -0.104 0.000 0.804 224 L CB 0.884 42.882 42.059 -0.103 0.000 1.146 224 L HN 0.511 nan 8.230 nan 0.000 0.451 225 Q N -0.043 119.729 119.800 -0.045 0.000 2.187 225 Q HA 0.131 4.470 4.340 -0.000 0.000 0.199 225 Q C -0.059 175.938 176.000 -0.005 0.000 0.957 225 Q CA 0.594 56.381 55.803 -0.027 0.000 0.857 225 Q CB 0.387 29.110 28.738 -0.025 0.000 0.929 225 Q HN 0.724 nan 8.270 nan 0.000 0.453 226 S N -0.331 115.376 115.700 0.012 0.000 2.607 226 S HA 0.411 4.881 4.470 -0.000 0.000 0.303 226 S C 0.796 175.442 174.600 0.077 0.000 1.086 226 S CA -0.774 57.448 58.200 0.037 0.000 0.995 226 S CB 2.004 65.229 63.200 0.042 0.000 1.084 226 S HN 0.063 nan 8.310 nan 0.000 0.507 227 R N 1.288 121.836 120.500 0.079 0.000 2.075 227 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 227 R C -0.288 176.128 176.300 0.193 0.000 1.114 227 R CA 1.062 57.233 56.100 0.118 0.000 0.972 227 R CB -0.414 29.923 30.300 0.061 0.000 0.869 227 R HN 0.572 nan 8.270 nan 0.000 0.437 228 D N 0.283 120.736 120.400 0.089 0.000 2.559 228 D HA 0.137 4.777 4.640 -0.000 0.000 0.234 228 D C -0.126 176.167 176.300 -0.012 0.000 1.226 228 D CA 0.100 54.054 54.000 -0.077 0.000 0.830 228 D CB 0.802 41.511 40.800 -0.152 0.000 1.028 228 D HN 0.079 nan 8.370 nan 0.000 0.492 229 Q N 0.653 120.599 119.800 0.244 0.000 2.377 229 Q HA 0.617 4.957 4.340 -0.000 0.000 0.279 229 Q C -1.768 174.388 176.000 0.260 0.000 1.049 229 Q CA -0.735 55.201 55.803 0.222 0.000 0.825 229 Q CB 2.939 31.729 28.738 0.088 0.000 1.401 229 Q HN 0.126 nan 8.270 nan 0.000 0.404 230 I N 1.573 122.254 120.570 0.186 0.000 2.656 230 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 230 I C -0.547 175.574 176.117 0.005 0.000 1.144 230 I CA -0.375 60.932 61.300 0.012 0.000 1.038 230 I CB 2.260 40.150 38.000 -0.183 0.000 1.244 230 I HN 0.805 nan 8.210 nan 0.000 0.420 231 T N 3.826 118.365 114.554 -0.025 0.000 2.902 231 T HA 0.380 4.730 4.350 -0.000 0.000 0.280 231 T C 1.302 176.000 174.700 -0.003 0.000 0.992 231 T CA -0.698 61.398 62.100 -0.006 0.000 1.015 231 T CB 1.341 70.202 68.868 -0.012 0.000 1.044 231 T HN 0.600 nan 8.240 nan 0.000 0.520 232 L N 0.047 121.284 121.223 0.022 0.000 2.042 232 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 232 L C 3.180 180.072 176.870 0.036 0.000 1.076 232 L CA 1.556 56.421 54.840 0.041 0.000 0.749 232 L CB -0.495 41.594 42.059 0.049 0.000 0.893 232 L HN 0.767 nan 8.230 nan 0.000 0.432 233 R N 0.300 120.811 120.500 0.019 0.000 2.090 233 R HA -0.150 4.190 4.340 -0.000 0.000 0.228 233 R C 2.078 178.341 176.300 -0.063 0.000 1.110 233 R CA 1.252 57.357 56.100 0.008 0.000 0.973 233 R CB 0.009 30.313 30.300 0.006 0.000 0.869 233 R HN 0.420 nan 8.270 nan 0.000 0.440 234 E N 0.290 120.439 120.200 -0.085 0.000 2.072 234 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 234 E C 1.833 178.366 176.600 -0.113 0.000 0.985 234 E CA 1.279 57.596 56.400 -0.138 0.000 0.801 234 E CB 0.013 29.624 29.700 -0.147 0.000 0.750 234 E HN 0.480 nan 8.360 nan 0.000 0.452 235 E N 0.827 120.990 120.200 -0.061 0.000 2.118 235 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 235 E C 1.580 178.252 176.600 0.119 0.000 0.992 235 E CA 1.170 57.588 56.400 0.030 0.000 0.804 235 E CB -0.059 29.720 29.700 0.131 0.000 0.741 235 E HN 0.186 nan 8.360 nan 0.000 0.458 236 D N 0.462 120.916 120.400 0.091 0.000 2.117 236 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 236 D C 1.741 178.117 176.300 0.128 0.000 0.982 236 D CA 1.000 55.083 54.000 0.139 0.000 0.828 236 D CB 0.131 41.028 40.800 0.163 0.000 0.967 236 D HN 0.014 nan 8.370 nan 0.000 0.464 237 K N -0.145 120.239 120.400 -0.027 0.000 2.057 237 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 237 K C 2.077 178.675 176.600 -0.003 0.000 1.049 237 K CA 0.681 56.889 56.287 -0.131 0.000 0.931 237 K CB -0.084 32.185 32.500 -0.385 0.000 0.714 237 K HN 0.040 nan 8.250 nan 0.000 0.440 238 V N 1.149 121.067 119.914 0.007 0.000 2.270 238 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 238 V C 2.166 178.421 176.094 0.268 0.000 1.043 238 V CA 1.878 64.226 62.300 0.079 0.000 1.014 238 V CB -0.357 31.491 31.823 0.042 0.000 0.645 238 V HN 0.258 nan 8.190 nan 0.000 0.447 239 S N 0.432 116.320 115.700 0.312 0.000 2.370 239 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 239 S C 2.180 176.974 174.600 0.324 0.000 1.033 239 S CA 1.463 59.899 58.200 0.393 0.000 1.011 239 S CB -0.544 62.863 63.200 0.345 0.000 0.852 239 S HN 0.650 nan 8.310 nan 0.000 0.457 240 A N 0.300 123.264 122.820 0.240 0.000 1.969 240 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 240 A C 1.899 179.544 177.584 0.101 0.000 1.169 240 A CA 1.323 53.474 52.037 0.191 0.000 0.635 240 A CB -0.858 18.275 19.000 0.222 0.000 0.810 240 A HN 0.570 nan 8.150 nan 0.000 0.445 241 Y N -0.734 119.518 120.300 -0.080 0.000 2.128 241 Y HA -0.294 4.260 4.550 0.007 0.000 0.284 241 Y C 2.173 177.832 175.900 -0.402 0.000 1.154 241 Y CA 2.231 60.173 58.100 -0.263 0.000 1.149 241 Y CB -0.444 37.754 38.460 -0.438 0.000 0.976 241 Y HN 0.401 nan 8.280 nan 0.000 0.505 242 Y N -0.636 119.504 120.300 -0.267 0.000 2.200 242 Y HA -0.166 4.385 4.550 0.002 0.000 0.290 242 Y C 2.644 178.178 175.900 -0.610 0.000 1.137 242 Y CA 1.201 58.888 58.100 -0.689 0.000 1.163 242 Y CB -1.115 36.495 38.460 -1.416 0.000 0.988 242 Y HN 0.202 nan 8.280 nan 0.000 0.518 243 A N 0.256 122.975 122.820 -0.168 0.000 1.940 243 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 243 A C 2.570 180.159 177.584 0.008 0.000 1.176 243 A CA 1.766 53.900 52.037 0.161 0.000 0.631 243 A CB -1.514 17.662 19.000 0.292 0.000 0.814 243 A HN 0.486 nan 8.150 nan 0.000 0.446 244 G N -0.614 108.142 108.800 -0.073 0.000 2.432 244 G HA2 0.020 3.980 3.960 -0.000 0.000 0.219 244 G HA3 0.020 3.980 3.960 -0.000 0.000 0.219 244 G C 1.459 176.303 174.900 -0.092 0.000 1.135 244 G CA 1.183 46.248 45.100 -0.058 0.000 0.767 244 G HN 0.711 nan 8.290 nan 0.000 0.550 245 G N 0.940 109.629 108.800 -0.186 0.000 2.432 245 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 245 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 245 G C 1.741 176.597 174.900 -0.073 0.000 1.135 245 G CA 0.586 45.598 45.100 -0.146 0.000 0.767 245 G HN 0.442 nan 8.290 nan 0.000 0.550 246 L N -0.812 120.384 121.223 -0.046 0.000 2.127 246 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 246 L C 2.498 179.311 176.870 -0.094 0.000 1.089 246 L CA 0.662 55.492 54.840 -0.017 0.000 0.757 246 L CB -0.209 41.874 42.059 0.040 0.000 0.899 246 L HN 0.263 nan 8.230 nan 0.000 0.434 247 L N -2.856 118.239 121.223 -0.214 0.000 2.672 247 L HA 0.073 4.413 4.340 -0.000 0.000 0.236 247 L C 1.102 177.733 176.870 -0.398 0.000 1.092 247 L CA 0.816 55.429 54.840 -0.379 0.000 0.887 247 L CB 0.285 41.960 42.059 -0.641 0.000 1.168 247 L HN 0.034 nan 8.230 nan 0.000 0.502 248 Y N -1.709 118.548 120.300 -0.072 0.000 2.527 248 Y HA 0.476 5.017 4.550 -0.014 0.000 0.247 248 Y C 2.096 177.940 175.900 -0.093 0.000 1.138 248 Y CA -0.234 57.815 58.100 -0.086 0.000 1.228 248 Y CB -0.670 37.722 38.460 -0.115 0.000 1.252 248 Y HN 0.099 nan 8.280 nan 0.000 0.531 249 A N 0.373 123.214 122.820 0.034 0.000 1.948 249 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 249 A C 1.386 178.981 177.584 0.019 0.000 1.177 249 A CA 2.174 54.210 52.037 -0.002 0.000 0.636 249 A CB -0.867 18.127 19.000 -0.010 0.000 0.815 249 A HN 0.324 nan 8.150 nan 0.000 0.449 250 T N -6.639 107.934 114.554 0.032 0.000 2.896 250 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 250 T C -2.488 172.238 174.700 0.044 0.000 1.108 250 T CA -1.419 60.700 62.100 0.031 0.000 1.004 250 T CB 1.797 70.679 68.868 0.024 0.000 1.159 250 T HN -0.105 nan 8.240 nan 0.000 0.499 251 P HA -0.068 nan 4.420 nan 0.000 0.219 251 P C 1.298 178.620 177.300 0.037 0.000 1.146 251 P CA 0.910 64.037 63.100 0.044 0.000 0.808 251 P CB 0.198 31.914 31.700 0.028 0.000 0.779 252 E N 0.166 120.381 120.200 0.025 0.000 2.106 252 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 252 E C 1.923 178.528 176.600 0.008 0.000 0.984 252 E CA 0.754 57.164 56.400 0.016 0.000 0.806 252 E CB -0.162 29.546 29.700 0.014 0.000 0.750 252 E HN 0.117 nan 8.360 nan 0.000 0.458 253 R N -0.107 120.395 120.500 0.004 0.000 2.200 253 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 253 R C 2.137 178.409 176.300 -0.046 0.000 1.127 253 R CA 1.014 57.102 56.100 -0.020 0.000 0.989 253 R CB -0.165 30.117 30.300 -0.030 0.000 0.869 253 R HN 0.179 nan 8.270 nan 0.000 0.459 254 A N 0.722 123.523 122.820 -0.032 0.000 2.132 254 A HA 0.004 4.324 4.320 -0.000 0.000 0.213 254 A C 0.425 177.998 177.584 -0.020 0.000 1.154 254 A CA 0.339 52.346 52.037 -0.049 0.000 0.753 254 A CB 0.190 19.193 19.000 0.004 0.000 0.826 254 A HN 0.047 nan 8.150 nan 0.000 0.469 255 E N 1.136 121.333 120.200 -0.004 0.000 2.345 255 E HA 0.288 4.638 4.350 -0.000 0.000 0.259 255 E C 0.328 176.925 176.600 -0.004 0.000 1.117 255 E CA -0.012 56.389 56.400 0.001 0.000 0.913 255 E CB 0.572 30.277 29.700 0.008 0.000 1.057 255 E HN 0.366 nan 8.360 nan 0.000 0.432 256 S N 0.648 116.348 115.700 -0.000 0.000 2.563 256 S HA -0.013 4.457 4.470 -0.000 0.000 0.294 256 S C 1.387 175.987 174.600 -0.001 0.000 1.279 256 S CA -0.302 57.898 58.200 -0.001 0.000 1.069 256 S CB 0.183 63.385 63.200 0.003 0.000 0.828 256 S HN 0.485 nan 8.310 nan 0.000 0.497 257 L N 1.850 123.071 121.223 -0.003 0.000 2.141 257 L HA 0.044 4.383 4.340 -0.000 0.000 0.209 257 L C 0.829 177.700 176.870 0.001 0.000 1.094 257 L CA 1.047 55.886 54.840 -0.001 0.000 0.763 257 L CB -0.449 41.609 42.059 -0.003 0.000 0.908 257 L HN 0.635 nan 8.230 nan 0.000 0.437 258 L N 0.000 121.224 121.223 0.002 0.000 2.949 258 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 258 L CA 0.000 54.842 54.840 0.003 0.000 0.813 258 L CB 0.000 42.061 42.059 0.003 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502