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 3d4o_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLTGKHVVI IGGDARQLEI IRKLSTFDAK ISLVGFDQLD XXFIGVTKXR DATA SEQUENCE IDEVDWNTVD AILLPISGTN EAGKVDTIFS NESIVLTEEX IEKTPNHCVV DATA SEQUENCE YSGISNTYLN QCXKKTNRTL VKLXERDDIA IYNSIPTAEG TIXXAIQHTD DATA SEQUENCE FTIHGANVAV LGLGRVGXSV ARKFAALGAK VKVGARESDL LARIAEXGXE DATA SEQUENCE PFHISKAAQE LRDVDVCINT IPALVVTANV LAEXPSHTFV IDLASKPGGT DATA SEQUENCE DFRYAEKRGI KALLVPGLPG IVAPKTAGRI LADVLVKLLA EP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 175.046 174.900 0.243 0.000 0.946 0 G CA 0.000 45.189 45.100 0.148 0.000 0.502 3 T N 0.744 115.334 114.554 0.060 0.000 2.908 3 T HA 0.302 4.652 4.350 -0.000 0.000 0.301 3 T C 1.296 176.020 174.700 0.040 0.000 1.019 3 T CA 1.682 63.805 62.100 0.038 0.000 1.152 3 T CB 1.045 69.924 68.868 0.019 0.000 0.966 3 T HN 0.666 nan 8.240 nan 0.000 0.540 4 G N 2.572 111.395 108.800 0.038 0.000 2.225 4 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 4 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 4 G C 0.125 175.069 174.900 0.073 0.000 0.988 4 G CA -0.090 45.036 45.100 0.043 0.000 0.625 4 G HN 0.608 nan 8.290 nan 0.000 0.527 5 K N 1.032 121.483 120.400 0.085 0.000 2.276 5 K HA 0.532 4.851 4.320 -0.000 0.000 0.283 5 K C -0.100 176.600 176.600 0.166 0.000 1.044 5 K CA -0.445 55.914 56.287 0.120 0.000 0.944 5 K CB 0.646 33.206 32.500 0.100 0.000 1.012 5 K HN 0.509 nan 8.250 nan 0.000 0.472 6 H N 2.613 121.721 119.070 0.063 0.000 2.581 6 H HA 0.432 4.987 4.556 -0.000 0.000 0.308 6 H C -1.101 174.259 175.328 0.053 0.000 1.040 6 H CA -0.869 55.205 56.048 0.044 0.000 1.231 6 H CB 0.720 30.504 29.762 0.037 0.000 1.396 6 H HN 0.188 nan 8.280 nan 0.000 0.467 7 V N 6.273 126.239 119.914 0.087 0.000 2.555 7 V HA 0.202 4.322 4.120 -0.000 0.000 0.302 7 V C -0.293 175.754 176.094 -0.079 0.000 1.038 7 V CA -0.814 61.469 62.300 -0.029 0.000 0.887 7 V CB 1.850 33.684 31.823 0.019 0.000 0.991 7 V HN 0.514 nan 8.190 nan 0.000 0.434 8 V N 5.977 125.829 119.914 -0.102 0.000 2.370 8 V HA 0.488 4.608 4.120 -0.000 0.000 0.283 8 V C -0.152 175.960 176.094 0.029 0.000 1.023 8 V CA -0.365 61.899 62.300 -0.059 0.000 0.857 8 V CB 1.453 33.227 31.823 -0.082 0.000 0.985 8 V HN 0.653 nan 8.190 nan 0.000 0.443 9 I N 6.222 126.806 120.570 0.023 0.000 2.328 9 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 9 I C -0.429 175.794 176.117 0.177 0.000 1.012 9 I CA -0.210 61.127 61.300 0.062 0.000 1.195 9 I CB 1.192 39.161 38.000 -0.052 0.000 1.350 9 I HN 0.450 nan 8.210 nan 0.000 0.464 10 I N 6.209 126.903 120.570 0.206 0.000 2.328 10 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 10 I C 0.974 177.223 176.117 0.221 0.000 1.012 10 I CA -0.323 61.110 61.300 0.221 0.000 1.195 10 I CB 1.020 39.129 38.000 0.182 0.000 1.350 10 I HN 0.833 nan 8.210 nan 0.000 0.464 11 G N 4.439 113.363 108.800 0.207 0.000 2.682 11 G HA2 0.159 4.119 3.960 -0.000 0.000 0.256 11 G HA3 0.159 4.119 3.960 -0.000 0.000 0.256 11 G C 0.110 175.117 174.900 0.178 0.000 1.333 11 G CA -0.166 44.938 45.100 0.007 0.000 0.904 11 G HN 1.479 nan 8.290 nan 0.000 0.569 12 G N -1.548 107.300 108.800 0.080 0.000 2.265 12 G HA2 0.601 4.561 3.960 -0.000 0.000 0.246 12 G HA3 0.601 4.561 3.960 -0.000 0.000 0.246 12 G C -0.545 174.435 174.900 0.134 0.000 1.299 12 G CA 0.781 45.977 45.100 0.160 0.000 1.117 12 G HN 2.561 nan 8.290 nan 0.000 0.485 13 D N -2.227 118.319 120.400 0.243 0.000 3.158 13 D HA 0.721 5.361 4.640 -0.000 0.000 0.314 13 D C 1.601 178.154 176.300 0.422 0.000 1.308 13 D CA 0.871 54.983 54.000 0.187 0.000 1.001 13 D CB 0.369 41.187 40.800 0.030 0.000 1.389 13 D HN 1.463 nan 8.370 nan 0.000 0.595 14 A N -0.487 122.500 122.820 0.278 0.000 2.024 14 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 14 A C 2.090 179.805 177.584 0.219 0.000 1.164 14 A CA 2.241 54.473 52.037 0.324 0.000 0.643 14 A CB -1.014 18.107 19.000 0.201 0.000 0.806 14 A HN 0.569 nan 8.150 nan 0.000 0.451 15 R N -1.037 119.561 120.500 0.163 0.000 2.115 15 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 15 R C 1.685 178.040 176.300 0.092 0.000 1.111 15 R CA 1.589 57.752 56.100 0.105 0.000 0.976 15 R CB -0.436 29.911 30.300 0.078 0.000 0.870 15 R HN 0.362 nan 8.270 nan 0.000 0.445 16 Q N 1.224 121.110 119.800 0.143 0.000 2.226 16 Q HA 0.028 4.368 4.340 -0.000 0.000 0.204 16 Q C 2.117 178.087 176.000 -0.050 0.000 0.975 16 Q CA 1.273 57.129 55.803 0.088 0.000 0.866 16 Q CB -0.198 28.684 28.738 0.241 0.000 0.915 16 Q HN 0.402 nan 8.270 nan 0.000 0.440 17 L N 0.268 121.482 121.223 -0.016 0.000 2.131 17 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 17 L C 1.864 178.737 176.870 0.006 0.000 1.092 17 L CA 0.996 55.776 54.840 -0.100 0.000 0.759 17 L CB -0.383 41.701 42.059 0.043 0.000 0.903 17 L HN 0.231 nan 8.230 nan 0.000 0.435 18 E N 0.079 120.296 120.200 0.028 0.000 2.216 18 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 18 E C 2.280 178.875 176.600 -0.008 0.000 0.988 18 E CA 0.779 57.197 56.400 0.031 0.000 0.834 18 E CB 0.080 29.794 29.700 0.025 0.000 0.772 18 E HN 0.538 nan 8.360 nan 0.000 0.479 19 I N 0.802 121.347 120.570 -0.041 0.000 2.252 19 I HA -0.210 3.959 4.170 -0.000 0.000 0.245 19 I C 2.374 178.436 176.117 -0.091 0.000 1.102 19 I CA 0.858 62.113 61.300 -0.075 0.000 1.385 19 I CB -0.256 37.697 38.000 -0.078 0.000 1.064 19 I HN 0.021 nan 8.210 nan 0.000 0.414 20 I N 0.456 120.942 120.570 -0.139 0.000 2.226 20 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 20 I C 2.818 178.928 176.117 -0.012 0.000 1.100 20 I CA 1.345 62.538 61.300 -0.178 0.000 1.374 20 I CB -0.386 37.342 38.000 -0.454 0.000 1.057 20 I HN 0.189 nan 8.210 nan 0.000 0.413 21 R N 0.905 121.452 120.500 0.078 0.000 2.066 21 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 21 R C 2.436 178.789 176.300 0.088 0.000 1.131 21 R CA 1.214 57.399 56.100 0.143 0.000 0.955 21 R CB -0.007 30.390 30.300 0.162 0.000 0.851 21 R HN 0.065 nan 8.270 nan 0.000 0.432 22 K N 0.504 120.933 120.400 0.047 0.000 2.032 22 K HA -0.152 4.167 4.320 -0.000 0.000 0.209 22 K C 2.026 178.681 176.600 0.091 0.000 1.048 22 K CA 1.245 57.562 56.287 0.051 0.000 0.927 22 K CB -0.369 32.078 32.500 -0.088 0.000 0.712 22 K HN 0.132 nan 8.250 nan 0.000 0.441 23 L N 0.846 122.076 121.223 0.011 0.000 2.131 23 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 23 L C 2.544 179.471 176.870 0.094 0.000 1.092 23 L CA 1.442 56.297 54.840 0.024 0.000 0.759 23 L CB -1.042 40.995 42.059 -0.036 0.000 0.903 23 L HN 0.132 nan 8.230 nan 0.000 0.435 24 S N -1.560 114.188 115.700 0.081 0.000 2.368 24 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 24 S C 2.016 176.670 174.600 0.090 0.000 1.029 24 S CA 1.812 60.058 58.200 0.076 0.000 0.988 24 S CB -0.172 63.075 63.200 0.078 0.000 0.838 24 S HN 0.500 nan 8.310 nan 0.000 0.462 25 T N 1.110 115.743 114.554 0.132 0.000 2.788 25 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 25 T C 0.974 175.712 174.700 0.063 0.000 1.044 25 T CA 1.135 63.297 62.100 0.103 0.000 1.139 25 T CB -0.413 68.543 68.868 0.147 0.000 0.867 25 T HN 0.435 nan 8.240 nan 0.000 0.454 26 F N 1.238 121.180 119.950 -0.013 0.000 2.804 26 F HA 0.190 4.717 4.527 -0.001 0.000 0.303 26 F C 1.082 176.877 175.800 -0.008 0.000 1.154 26 F CA -0.239 57.754 58.000 -0.012 0.000 1.401 26 F CB -0.520 38.471 39.000 -0.016 0.000 1.106 26 F HN 0.087 nan 8.300 nan 0.000 0.568 27 D N -0.327 120.139 120.400 0.109 0.000 3.017 27 D HA -0.180 4.460 4.640 -0.000 0.000 0.220 27 D C 0.220 176.559 176.300 0.065 0.000 1.141 27 D CA 0.565 54.598 54.000 0.054 0.000 0.848 27 D CB -1.055 39.755 40.800 0.016 0.000 1.102 27 D HN 0.263 nan 8.370 nan 0.000 0.427 28 A N 0.601 123.472 122.820 0.084 0.000 2.371 28 A HA 0.403 4.723 4.320 -0.000 0.000 0.257 28 A C 0.558 178.175 177.584 0.056 0.000 1.089 28 A CA -0.025 52.056 52.037 0.073 0.000 0.794 28 A CB 0.590 19.630 19.000 0.066 0.000 1.029 28 A HN 0.288 nan 8.150 nan 0.000 0.488 29 K N 2.124 122.563 120.400 0.065 0.000 2.312 29 K HA 0.468 4.788 4.320 -0.000 0.000 0.287 29 K C -1.229 175.443 176.600 0.121 0.000 1.062 29 K CA 0.031 56.344 56.287 0.044 0.000 0.934 29 K CB 0.117 32.600 32.500 -0.027 0.000 1.027 29 K HN 0.588 nan 8.250 nan 0.000 0.478 30 I N 3.212 123.822 120.570 0.066 0.000 2.418 30 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 30 I C -0.555 175.588 176.117 0.043 0.000 1.008 30 I CA -0.707 60.628 61.300 0.059 0.000 1.104 30 I CB 2.135 40.121 38.000 -0.023 0.000 1.264 30 I HN 0.503 nan 8.210 nan 0.000 0.438 31 S N 7.149 122.902 115.700 0.089 0.000 2.429 31 S HA 0.571 5.041 4.470 -0.000 0.000 0.302 31 S C -0.307 174.284 174.600 -0.015 0.000 1.115 31 S CA -0.559 57.670 58.200 0.048 0.000 1.095 31 S CB 0.836 64.093 63.200 0.094 0.000 0.987 31 S HN 0.365 nan 8.310 nan 0.000 0.474 32 L N 3.874 125.081 121.223 -0.028 0.000 2.287 32 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 32 L C -0.878 176.065 176.870 0.121 0.000 1.022 32 L CA -0.731 54.100 54.840 -0.015 0.000 0.814 32 L CB 1.480 43.454 42.059 -0.143 0.000 1.217 32 L HN 0.328 nan 8.230 nan 0.000 0.420 33 V N 2.118 122.169 119.914 0.229 0.000 2.409 33 V HA 0.605 4.725 4.120 -0.000 0.000 0.291 33 V C 0.665 176.903 176.094 0.241 0.000 1.020 33 V CA -0.048 62.368 62.300 0.192 0.000 0.848 33 V CB 1.367 33.260 31.823 0.117 0.000 0.990 33 V HN 0.999 nan 8.190 nan 0.000 0.430 34 G N 4.088 112.954 108.800 0.110 0.000 2.142 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.225 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.225 34 G C -0.186 174.518 174.900 -0.326 0.000 1.015 34 G CA 0.088 45.127 45.100 -0.101 0.000 0.716 34 G HN 0.663 nan 8.290 nan 0.000 0.508 35 F N 0.592 120.568 119.950 0.042 0.000 2.814 35 F HA 0.247 4.773 4.527 -0.001 0.000 0.326 35 F C 1.416 177.223 175.800 0.012 0.000 1.159 35 F CA -0.146 57.864 58.000 0.016 0.000 1.234 35 F CB 0.483 39.391 39.000 -0.154 0.000 1.016 35 F HN 0.161 nan 8.300 nan 0.000 0.510 36 D N -0.879 119.603 120.400 0.138 0.000 2.384 36 D HA -0.186 4.454 4.640 -0.000 0.000 0.222 36 D C 1.298 177.658 176.300 0.100 0.000 0.976 36 D CA 1.035 55.094 54.000 0.099 0.000 0.915 36 D CB -0.201 40.638 40.800 0.064 0.000 0.896 36 D HN 0.400 nan 8.370 nan 0.000 0.523 37 Q N -0.664 119.216 119.800 0.134 0.000 2.319 37 Q HA 0.214 4.553 4.340 -0.000 0.000 0.202 37 Q C 0.074 176.173 176.000 0.165 0.000 0.896 37 Q CA -0.505 55.382 55.803 0.140 0.000 0.942 37 Q CB 0.527 29.356 28.738 0.152 0.000 1.083 37 Q HN 0.282 nan 8.270 nan 0.000 0.510 38 L N 1.167 122.481 121.223 0.151 0.000 2.475 38 L HA 0.115 4.455 4.340 -0.000 0.000 0.253 38 L C -0.488 176.462 176.870 0.134 0.000 1.198 38 L CA 0.746 55.654 54.840 0.113 0.000 0.814 38 L CB 0.545 42.594 42.059 -0.018 0.000 1.134 38 L HN 0.137 nan 8.230 nan 0.000 0.478 43 I N 2.536 123.139 120.570 0.055 0.000 2.638 43 I HA 0.561 4.730 4.170 -0.000 0.000 0.286 43 I C 1.029 177.177 176.117 0.052 0.000 1.088 43 I CA 0.742 62.058 61.300 0.027 0.000 1.397 43 I CB 1.003 38.992 38.000 -0.018 0.000 1.414 43 I HN 0.831 nan 8.210 nan 0.000 0.566 44 G N 5.405 114.220 108.800 0.025 0.000 2.295 44 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.287 44 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.287 44 G C -0.294 174.613 174.900 0.011 0.000 1.055 44 G CA 0.399 45.508 45.100 0.016 0.000 0.922 44 G HN 1.468 nan 8.290 nan 0.000 0.503 45 V N -4.170 115.748 119.914 0.007 0.000 3.087 45 V HA 0.945 5.065 4.120 -0.000 0.000 0.306 45 V C -0.226 175.855 176.094 -0.021 0.000 1.187 45 V CA -0.429 61.859 62.300 -0.021 0.000 0.999 45 V CB 2.278 34.064 31.823 -0.061 0.000 1.049 45 V HN 0.597 nan 8.190 nan 0.000 0.431 46 T N 3.286 117.822 114.554 -0.030 0.000 2.833 46 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 46 T C -0.183 174.505 174.700 -0.019 0.000 1.015 46 T CA -0.572 61.514 62.100 -0.023 0.000 0.963 46 T CB 1.130 69.980 68.868 -0.029 0.000 0.955 46 T HN 0.858 nan 8.240 nan 0.000 0.449 50 I N 2.333 122.933 120.570 0.050 0.000 2.236 50 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 50 I C 1.728 177.912 176.117 0.111 0.000 1.102 50 I CA 2.327 63.686 61.300 0.099 0.000 1.365 50 I CB -0.127 37.964 38.000 0.152 0.000 1.051 50 I HN 0.725 nan 8.210 nan 0.000 0.420 51 D N -0.635 119.815 120.400 0.085 0.000 2.363 51 D HA -0.149 4.491 4.640 -0.000 0.000 0.226 51 D C 1.507 177.831 176.300 0.039 0.000 1.020 51 D CA 0.799 54.854 54.000 0.092 0.000 0.892 51 D CB -0.480 40.364 40.800 0.073 0.000 0.900 51 D HN 0.562 nan 8.370 nan 0.000 0.531 52 E N -0.156 120.030 120.200 -0.023 0.000 2.473 52 E HA 0.120 4.470 4.350 -0.000 0.000 0.204 52 E C 0.102 176.607 176.600 -0.159 0.000 0.994 52 E CA -0.194 56.169 56.400 -0.062 0.000 0.945 52 E CB 1.328 31.003 29.700 -0.043 0.000 0.990 52 E HN 0.040 nan 8.360 nan 0.000 0.493 53 V N 2.742 122.464 119.914 -0.320 0.000 2.599 53 V HA -0.084 4.035 4.120 -0.000 0.000 0.300 53 V C 0.289 176.010 176.094 -0.622 0.000 1.034 53 V CA 0.371 62.292 62.300 -0.630 0.000 1.115 53 V CB 0.520 31.534 31.823 -1.349 0.000 0.934 53 V HN 0.118 nan 8.190 nan 0.000 0.485 54 D N 4.119 124.317 120.400 -0.337 0.000 2.558 54 D HA 0.119 4.758 4.640 -0.000 0.000 0.221 54 D C 0.745 177.004 176.300 -0.069 0.000 1.143 54 D CA -0.148 53.777 54.000 -0.124 0.000 1.010 54 D CB -0.050 40.751 40.800 0.003 0.000 1.068 54 D HN 0.562 nan 8.370 nan 0.000 0.511 55 W N 1.584 122.911 121.300 0.045 0.000 2.350 55 W HA -0.164 4.496 4.660 -0.000 0.000 0.289 55 W C 2.094 178.614 176.519 0.003 0.000 1.215 55 W CA 0.303 57.650 57.345 0.003 0.000 1.236 55 W CB -0.365 29.091 29.460 -0.007 0.000 1.130 55 W HN 0.332 nan 8.180 nan 0.000 0.541 56 N N 0.049 118.887 118.700 0.229 0.000 2.348 56 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 56 N C 1.426 177.014 175.510 0.130 0.000 1.019 56 N CA 1.970 55.108 53.050 0.147 0.000 0.880 56 N CB -0.186 38.369 38.487 0.113 0.000 0.965 56 N HN 0.144 nan 8.380 nan 0.000 0.437 57 T N -3.827 110.825 114.554 0.163 0.000 3.145 57 T HA 0.291 4.641 4.350 -0.000 0.000 0.281 57 T C 0.050 174.897 174.700 0.245 0.000 1.003 57 T CA -0.489 61.736 62.100 0.209 0.000 0.901 57 T CB -0.327 68.673 68.868 0.220 0.000 1.112 57 T HN -0.202 nan 8.240 nan 0.000 0.535 58 V N 2.971 122.932 119.914 0.080 0.000 2.488 58 V HA 0.223 4.343 4.120 -0.000 0.000 0.277 58 V C 0.646 176.728 176.094 -0.021 0.000 1.046 58 V CA -0.172 62.054 62.300 -0.123 0.000 0.986 58 V CB 1.083 32.855 31.823 -0.086 0.000 0.989 58 V HN 0.413 nan 8.190 nan 0.000 0.475 59 D N 3.277 123.698 120.400 0.035 0.000 2.327 59 D HA 0.291 4.931 4.640 -0.000 0.000 0.205 59 D C 0.574 176.940 176.300 0.111 0.000 0.989 59 D CA 0.900 54.981 54.000 0.136 0.000 0.873 59 D CB 1.038 41.990 40.800 0.254 0.000 0.955 59 D HN 0.652 nan 8.370 nan 0.000 0.515 60 A N 0.394 123.263 122.820 0.083 0.000 2.566 60 A HA 0.602 4.921 4.320 -0.000 0.000 0.297 60 A C -1.427 176.231 177.584 0.123 0.000 1.059 60 A CA -0.602 51.524 52.037 0.148 0.000 0.691 60 A CB 1.202 20.361 19.000 0.265 0.000 1.282 60 A HN 0.002 nan 8.150 nan 0.000 0.401 61 I N 1.980 122.648 120.570 0.163 0.000 2.389 61 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 61 I C -1.237 174.998 176.117 0.198 0.000 0.999 61 I CA -0.667 60.733 61.300 0.168 0.000 1.129 61 I CB 1.616 39.714 38.000 0.163 0.000 1.288 61 I HN 0.399 nan 8.210 nan 0.000 0.444 62 L N 7.652 128.974 121.223 0.165 0.000 2.276 62 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 62 L C -0.158 176.797 176.870 0.141 0.000 1.024 62 L CA 0.011 54.944 54.840 0.155 0.000 0.826 62 L CB 0.979 43.083 42.059 0.076 0.000 1.211 62 L HN 0.428 nan 8.230 nan 0.000 0.422 63 L N 4.399 125.707 121.223 0.142 0.000 2.358 63 L HA 0.632 4.971 4.340 -0.000 0.000 0.268 63 L C -1.943 174.993 176.870 0.111 0.000 1.032 63 L CA -1.970 52.943 54.840 0.122 0.000 0.805 63 L CB 1.178 43.300 42.059 0.105 0.000 1.253 63 L HN 0.359 nan 8.230 nan 0.000 0.452 64 P HA 0.029 nan 4.420 nan 0.000 0.272 64 P C 0.904 178.248 177.300 0.073 0.000 1.254 64 P CA -0.411 62.741 63.100 0.087 0.000 0.795 64 P CB 0.589 32.328 31.700 0.065 0.000 1.022 65 I N 0.309 120.918 120.570 0.065 0.000 2.335 65 I HA -0.184 3.985 4.170 -0.000 0.000 0.251 65 I C 1.608 177.754 176.117 0.048 0.000 1.129 65 I CA 2.155 63.489 61.300 0.057 0.000 1.402 65 I CB -1.345 36.685 38.000 0.051 0.000 1.069 65 I HN 0.326 nan 8.210 nan 0.000 0.424 66 S N -0.788 114.935 115.700 0.040 0.000 2.575 66 S HA 0.311 4.781 4.470 -0.000 0.000 0.215 66 S C 1.426 176.045 174.600 0.031 0.000 0.966 66 S CA 0.296 58.513 58.200 0.029 0.000 0.911 66 S CB 0.197 63.406 63.200 0.016 0.000 0.780 66 S HN 0.571 nan 8.310 nan 0.000 0.514 67 G N 1.792 110.618 108.800 0.043 0.000 2.574 67 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.301 67 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.301 67 G C 0.208 175.129 174.900 0.035 0.000 1.166 67 G CA 0.986 46.115 45.100 0.049 0.000 0.971 67 G HN 1.498 nan 8.290 nan 0.000 0.542 68 T N -0.761 113.808 114.554 0.025 0.000 2.858 68 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 68 T C 0.249 174.917 174.700 -0.054 0.000 1.052 68 T CA 0.376 62.463 62.100 -0.022 0.000 1.009 68 T CB 1.894 70.736 68.868 -0.043 0.000 1.241 68 T HN 1.541 nan 8.240 nan 0.000 0.542 69 N N -0.002 118.625 118.700 -0.122 0.000 2.495 69 N HA 0.253 4.993 4.740 -0.000 0.000 0.294 69 N C 0.572 175.972 175.510 -0.182 0.000 1.276 69 N CA -0.695 52.284 53.050 -0.118 0.000 0.973 69 N CB -0.087 38.334 38.487 -0.109 0.000 1.143 69 N HN 0.637 nan 8.380 nan 0.000 0.589 70 E N -1.238 118.884 120.200 -0.131 0.000 2.482 70 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 70 E C 0.484 176.956 176.600 -0.214 0.000 1.047 70 E CA 0.485 56.833 56.400 -0.086 0.000 0.869 70 E CB -0.194 29.502 29.700 -0.006 0.000 0.836 70 E HN 0.678 nan 8.360 nan 0.000 0.520 71 A N -0.442 122.151 122.820 -0.378 0.000 2.390 71 A HA 0.445 4.764 4.320 -0.000 0.000 0.232 71 A C 1.520 178.614 177.584 -0.817 0.000 1.233 71 A CA 0.633 52.421 52.037 -0.415 0.000 0.907 71 A CB 0.307 19.194 19.000 -0.188 0.000 0.967 71 A HN 0.193 nan 8.150 nan 0.000 0.512 72 G N -0.205 107.861 108.800 -1.223 0.000 2.157 72 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 72 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 72 G C 0.239 174.941 174.900 -0.329 0.000 0.979 72 G CA 0.410 44.907 45.100 -1.006 0.000 0.650 72 G HN 0.633 nan 8.290 nan 0.000 0.529 73 K N 0.614 120.857 120.400 -0.260 0.000 2.412 73 K HA 0.452 4.771 4.320 -0.000 0.000 0.281 73 K C 0.059 176.609 176.600 -0.084 0.000 1.027 73 K CA -0.218 55.993 56.287 -0.128 0.000 0.989 73 K CB 0.645 33.081 32.500 -0.106 0.000 0.935 73 K HN 0.042 nan 8.250 nan 0.000 0.475 74 V N 4.737 124.626 119.914 -0.042 0.000 2.357 74 V HA 0.096 4.215 4.120 -0.000 0.000 0.284 74 V C -0.606 175.470 176.094 -0.029 0.000 1.018 74 V CA -0.906 61.385 62.300 -0.016 0.000 0.841 74 V CB 1.362 33.200 31.823 0.025 0.000 0.991 74 V HN 0.805 nan 8.190 nan 0.000 0.437 75 D N 2.546 122.924 120.400 -0.036 0.000 2.339 75 D HA 0.535 5.175 4.640 -0.000 0.000 0.245 75 D C 0.224 176.475 176.300 -0.081 0.000 1.115 75 D CA 0.530 54.495 54.000 -0.059 0.000 0.917 75 D CB 1.389 42.154 40.800 -0.058 0.000 1.192 75 D HN 0.638 nan 8.370 nan 0.000 0.428 76 T N -0.272 114.204 114.554 -0.129 0.000 2.942 76 T HA 0.377 4.727 4.350 -0.000 0.000 0.327 76 T C 0.156 174.694 174.700 -0.270 0.000 1.360 76 T CA -0.750 61.224 62.100 -0.210 0.000 1.055 76 T CB 0.610 69.318 68.868 -0.265 0.000 1.261 76 T HN 0.407 nan 8.240 nan 0.000 0.485 77 I N 0.209 120.503 120.570 -0.459 0.000 4.018 77 I HA 0.448 4.617 4.170 -0.000 0.000 0.337 77 I C -0.192 175.524 176.117 -0.669 0.000 1.327 77 I CA -0.047 60.911 61.300 -0.569 0.000 1.100 77 I CB 0.001 37.594 38.000 -0.679 0.000 1.025 77 I HN 0.373 nan 8.210 nan 0.000 0.396 78 F N 1.146 120.958 119.950 -0.229 0.000 2.668 78 F HA 0.452 4.979 4.527 -0.001 0.000 0.301 78 F C 0.668 176.368 175.800 -0.165 0.000 1.106 78 F CA -0.463 57.423 58.000 -0.189 0.000 1.289 78 F CB 0.262 39.114 39.000 -0.247 0.000 1.006 78 F HN 0.122 nan 8.300 nan 0.000 0.535 79 S N -0.687 114.978 115.700 -0.059 0.000 2.565 79 S HA 0.288 4.757 4.470 -0.000 0.000 0.274 79 S C -0.245 174.321 174.600 -0.057 0.000 1.144 79 S CA -0.658 57.518 58.200 -0.040 0.000 0.849 79 S CB 0.599 63.770 63.200 -0.049 0.000 1.103 79 S HN 0.226 nan 8.310 nan 0.000 0.455 80 N N 0.938 119.619 118.700 -0.032 0.000 2.280 80 N HA 0.120 4.860 4.740 -0.000 0.000 0.192 80 N C -0.516 174.978 175.510 -0.027 0.000 1.109 80 N CA -0.182 52.849 53.050 -0.032 0.000 0.855 80 N CB 0.281 38.755 38.487 -0.020 0.000 0.974 80 N HN 0.493 nan 8.380 nan 0.000 0.482 81 E N 1.059 121.245 120.200 -0.023 0.000 2.360 81 E HA 0.027 4.377 4.350 -0.000 0.000 0.269 81 E C -0.308 176.281 176.600 -0.019 0.000 1.022 81 E CA 0.144 56.536 56.400 -0.013 0.000 0.887 81 E CB 1.399 31.097 29.700 -0.003 0.000 0.990 81 E HN -0.017 nan 8.360 nan 0.000 0.426 82 S N 2.910 118.603 115.700 -0.011 0.000 2.523 82 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 82 S C -0.175 174.425 174.600 -0.000 0.000 1.281 82 S CA -0.546 57.646 58.200 -0.013 0.000 1.050 82 S CB 0.072 63.264 63.200 -0.012 0.000 0.937 82 S HN 0.333 nan 8.310 nan 0.000 0.492 83 I N 4.774 125.342 120.570 -0.004 0.000 2.466 83 I HA 0.452 4.621 4.170 -0.000 0.000 0.289 83 I C -1.142 174.980 176.117 0.010 0.000 1.026 83 I CA -0.860 60.452 61.300 0.019 0.000 1.078 83 I CB 2.176 40.194 38.000 0.029 0.000 1.249 83 I HN 0.278 nan 8.210 nan 0.000 0.429 84 V N 6.502 126.432 119.914 0.027 0.000 2.525 84 V HA 0.343 4.463 4.120 -0.000 0.000 0.299 84 V C -0.536 175.590 176.094 0.054 0.000 1.034 84 V CA -0.627 61.678 62.300 0.007 0.000 0.863 84 V CB 2.225 34.041 31.823 -0.012 0.000 0.999 84 V HN 0.454 nan 8.190 nan 0.000 0.423 85 L N 6.165 127.424 121.223 0.059 0.000 2.260 85 L HA 0.690 5.030 4.340 -0.000 0.000 0.289 85 L C 0.595 177.534 176.870 0.114 0.000 1.057 85 L CA 0.711 55.596 54.840 0.076 0.000 0.811 85 L CB 1.299 43.407 42.059 0.081 0.000 1.184 85 L HN 0.918 nan 8.230 nan 0.000 0.429 86 T N -0.168 114.402 114.554 0.026 0.000 2.952 86 T HA 0.324 4.673 4.350 -0.000 0.000 0.286 86 T C 0.760 175.396 174.700 -0.107 0.000 1.024 86 T CA -0.282 61.836 62.100 0.029 0.000 1.029 86 T CB 1.221 70.095 68.868 0.011 0.000 1.094 86 T HN 0.714 nan 8.240 nan 0.000 0.515 87 E N 0.315 120.446 120.200 -0.115 0.000 2.110 87 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 87 E C 0.883 177.374 176.600 -0.181 0.000 0.988 87 E CA 0.687 56.985 56.400 -0.171 0.000 0.804 87 E CB 0.054 29.657 29.700 -0.160 0.000 0.745 87 E HN 0.789 nan 8.360 nan 0.000 0.458 91 E N 3.186 123.239 120.200 -0.245 0.000 2.204 91 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 91 E C 1.604 178.136 176.600 -0.114 0.000 0.990 91 E CA 1.570 57.879 56.400 -0.152 0.000 0.821 91 E CB -0.006 29.621 29.700 -0.123 0.000 0.750 91 E HN 0.564 nan 8.360 nan 0.000 0.477 92 K N 0.053 120.373 120.400 -0.133 0.000 2.444 92 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 92 K C 0.435 177.061 176.600 0.044 0.000 1.024 92 K CA 0.493 56.768 56.287 -0.021 0.000 1.077 92 K CB -0.166 32.362 32.500 0.045 0.000 0.833 92 K HN 0.081 nan 8.250 nan 0.000 0.517 93 T N 0.005 114.550 114.554 -0.015 0.000 2.849 93 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 93 T C -2.531 172.141 174.700 -0.047 0.000 1.004 93 T CA -1.965 60.147 62.100 0.021 0.000 1.021 93 T CB 1.065 69.924 68.868 -0.015 0.000 1.013 93 T HN -0.132 nan 8.240 nan 0.000 0.527 94 P HA 0.226 nan 4.420 nan 0.000 0.271 94 P C 0.758 177.948 177.300 -0.184 0.000 1.233 94 P CA -0.538 62.477 63.100 -0.141 0.000 0.789 94 P CB 0.412 31.959 31.700 -0.255 0.000 0.951 95 N N 0.482 119.136 118.700 -0.076 0.000 2.205 95 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 95 N C 1.486 176.981 175.510 -0.025 0.000 1.015 95 N CA 1.219 54.249 53.050 -0.033 0.000 0.862 95 N CB -0.663 37.838 38.487 0.025 0.000 0.986 95 N HN 0.666 nan 8.380 nan 0.000 0.429 96 H N -1.288 117.788 119.070 0.011 0.000 2.539 96 H HA 0.126 4.681 4.556 -0.000 0.000 0.267 96 H C 0.374 175.710 175.328 0.012 0.000 0.982 96 H CA -0.223 55.832 56.048 0.011 0.000 1.146 96 H CB -0.700 29.076 29.762 0.023 0.000 1.382 96 H HN 0.026 nan 8.280 nan 0.000 0.577 97 C N 2.718 121.840 119.300 -0.297 0.000 2.633 97 C HA 0.301 4.760 4.460 -0.000 0.000 0.415 97 C C 0.525 175.472 174.990 -0.072 0.000 1.393 97 C CA -0.366 58.546 59.018 -0.176 0.000 1.700 97 C CB -0.716 26.920 27.740 -0.175 0.000 2.541 97 C HN 0.331 nan 8.230 nan 0.000 0.603 98 V N 7.565 127.462 119.914 -0.028 0.000 2.483 98 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 98 V C 0.014 176.015 176.094 -0.156 0.000 1.035 98 V CA -0.455 61.762 62.300 -0.138 0.000 0.896 98 V CB 1.665 33.357 31.823 -0.219 0.000 0.986 98 V HN 0.725 nan 8.190 nan 0.000 0.447 99 V N 5.177 124.958 119.914 -0.223 0.000 2.394 99 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 99 V C -0.922 175.023 176.094 -0.248 0.000 1.031 99 V CA -0.606 61.622 62.300 -0.121 0.000 0.881 99 V CB 1.100 32.881 31.823 -0.070 0.000 0.982 99 V HN 0.729 nan 8.190 nan 0.000 0.451 100 Y N 2.752 123.067 120.300 0.025 0.000 2.352 100 Y HA 0.678 5.228 4.550 -0.000 0.000 0.339 100 Y C 0.537 176.456 175.900 0.031 0.000 0.992 100 Y CA 0.022 58.137 58.100 0.024 0.000 1.100 100 Y CB 2.196 40.669 38.460 0.021 0.000 1.192 100 Y HN 0.649 nan 8.280 nan 0.000 0.458 101 S N 0.509 116.309 115.700 0.167 0.000 2.794 101 S HA 0.666 5.136 4.470 -0.000 0.000 0.299 101 S C 0.758 175.419 174.600 0.103 0.000 1.179 101 S CA -0.061 58.208 58.200 0.115 0.000 0.838 101 S CB 1.122 64.367 63.200 0.074 0.000 1.206 101 S HN 0.845 nan 8.310 nan 0.000 0.523 102 G N 0.672 109.518 108.800 0.077 0.000 2.524 102 G HA2 0.297 4.257 3.960 -0.000 0.000 0.210 102 G HA3 0.297 4.257 3.960 -0.000 0.000 0.210 102 G C 0.485 175.417 174.900 0.053 0.000 1.187 102 G CA 0.733 45.873 45.100 0.066 0.000 0.825 102 G HN 0.861 nan 8.290 nan 0.000 0.558 103 I N -2.979 117.619 120.570 0.046 0.000 3.206 103 I HA 0.816 4.986 4.170 -0.000 0.000 0.313 103 I C -0.516 175.622 176.117 0.035 0.000 1.103 103 I CA -1.048 60.274 61.300 0.036 0.000 0.985 103 I CB 2.207 40.225 38.000 0.030 0.000 1.240 103 I HN 0.049 nan 8.210 nan 0.000 0.464 104 S N 0.613 116.331 115.700 0.029 0.000 2.810 104 S HA 0.726 5.196 4.470 -0.000 0.000 0.315 104 S C -1.011 173.609 174.600 0.034 0.000 1.138 104 S CA -0.519 57.700 58.200 0.032 0.000 0.889 104 S CB 1.405 64.617 63.200 0.021 0.000 1.236 104 S HN 1.038 nan 8.310 nan 0.000 0.548 105 N N -0.893 117.834 118.700 0.045 0.000 3.439 105 N HA 0.343 5.082 4.740 -0.000 0.000 0.313 105 N C 0.245 175.788 175.510 0.055 0.000 1.598 105 N CA -0.308 52.771 53.050 0.049 0.000 0.830 105 N CB -0.256 38.265 38.487 0.056 0.000 1.849 105 N HN 0.383 nan 8.380 nan 0.000 0.598 106 T N -0.585 114.006 114.554 0.063 0.000 2.777 106 T HA -0.093 4.256 4.350 -0.000 0.000 0.266 106 T C 1.313 176.051 174.700 0.062 0.000 1.040 106 T CA 1.448 63.578 62.100 0.049 0.000 1.141 106 T CB -0.619 68.277 68.868 0.046 0.000 0.868 106 T HN 0.473 nan 8.240 nan 0.000 0.444 107 Y N 1.438 121.728 120.300 -0.017 0.000 2.097 107 Y HA -0.130 4.420 4.550 -0.000 0.000 0.282 107 Y C 2.163 178.046 175.900 -0.028 0.000 1.152 107 Y CA 1.113 59.200 58.100 -0.022 0.000 1.136 107 Y CB -0.483 37.965 38.460 -0.019 0.000 0.975 107 Y HN 0.063 nan 8.280 nan 0.000 0.498 108 L N 1.004 122.319 121.223 0.153 0.000 2.027 108 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 108 L C 1.796 178.639 176.870 -0.046 0.000 1.074 108 L CA 2.121 56.995 54.840 0.057 0.000 0.745 108 L CB -1.210 40.913 42.059 0.108 0.000 0.898 108 L HN 0.323 nan 8.230 nan 0.000 0.433 109 N N -1.836 116.850 118.700 -0.025 0.000 2.149 109 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 109 N C 1.643 177.107 175.510 -0.077 0.000 1.019 109 N CA 1.343 54.368 53.050 -0.042 0.000 0.857 109 N CB -0.048 38.426 38.487 -0.022 0.000 0.997 109 N HN 0.325 nan 8.380 nan 0.000 0.426 110 Q N -0.148 119.587 119.800 -0.108 0.000 2.187 110 Q HA 0.049 4.388 4.340 -0.000 0.000 0.199 110 Q C 1.404 177.292 176.000 -0.187 0.000 0.957 110 Q CA 0.401 56.121 55.803 -0.138 0.000 0.857 110 Q CB -0.422 28.232 28.738 -0.141 0.000 0.929 110 Q HN 0.499 nan 8.270 nan 0.000 0.453 114 K N 1.520 121.866 120.400 -0.090 0.000 2.155 114 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 114 K C 2.164 178.714 176.600 -0.083 0.000 1.052 114 K CA 1.944 58.179 56.287 -0.086 0.000 0.948 114 K CB 0.168 32.608 32.500 -0.101 0.000 0.728 114 K HN 0.625 nan 8.250 nan 0.000 0.448 115 T N -2.026 112.471 114.554 -0.096 0.000 3.057 115 T HA 0.007 4.357 4.350 -0.000 0.000 0.254 115 T C 0.613 175.267 174.700 -0.076 0.000 1.094 115 T CA 0.309 62.353 62.100 -0.093 0.000 1.088 115 T CB -0.144 68.654 68.868 -0.117 0.000 0.934 115 T HN 0.187 nan 8.240 nan 0.000 0.497 116 N N 1.031 119.689 118.700 -0.071 0.000 2.783 116 N HA -0.143 4.596 4.740 -0.000 0.000 0.247 116 N C -0.903 174.572 175.510 -0.058 0.000 1.089 116 N CA 0.282 53.298 53.050 -0.057 0.000 0.690 116 N CB -0.832 37.628 38.487 -0.044 0.000 0.991 116 N HN 0.380 nan 8.380 nan 0.000 0.552 117 R N -0.394 120.063 120.500 -0.073 0.000 2.720 117 R HA 0.509 4.849 4.340 -0.000 0.000 0.272 117 R C -0.026 176.226 176.300 -0.080 0.000 0.991 117 R CA -0.424 55.629 56.100 -0.078 0.000 1.010 117 R CB 0.646 30.889 30.300 -0.095 0.000 1.141 117 R HN 0.130 nan 8.270 nan 0.000 0.494 118 T N 2.266 116.769 114.554 -0.086 0.000 2.856 118 T HA 0.331 4.681 4.350 -0.000 0.000 0.292 118 T C -0.189 174.423 174.700 -0.145 0.000 0.980 118 T CA -0.377 61.663 62.100 -0.101 0.000 1.091 118 T CB 0.636 69.446 68.868 -0.096 0.000 0.936 118 T HN 0.208 nan 8.240 nan 0.000 0.503 119 L N 4.709 125.854 121.223 -0.130 0.000 2.322 119 L HA 0.699 5.038 4.340 -0.000 0.000 0.281 119 L C -1.080 175.700 176.870 -0.151 0.000 1.014 119 L CA -0.543 54.212 54.840 -0.142 0.000 0.815 119 L CB 1.537 43.545 42.059 -0.084 0.000 1.247 119 L HN 0.422 nan 8.230 nan 0.000 0.421 120 V N 5.119 124.907 119.914 -0.211 0.000 2.409 120 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 120 V C -0.299 175.790 176.094 -0.008 0.000 1.020 120 V CA -0.730 61.492 62.300 -0.129 0.000 0.848 120 V CB 1.493 33.188 31.823 -0.213 0.000 0.990 120 V HN 0.661 nan 8.190 nan 0.000 0.430 121 K N 5.860 126.272 120.400 0.021 0.000 2.300 121 K HA 0.528 4.847 4.320 -0.000 0.000 0.264 121 K C -0.308 176.332 176.600 0.065 0.000 1.083 121 K CA -0.330 55.984 56.287 0.044 0.000 0.958 121 K CB 1.041 33.556 32.500 0.025 0.000 1.318 121 K HN 0.523 nan 8.250 nan 0.000 0.448 125 R N 1.851 122.372 120.500 0.035 0.000 2.490 125 R HA 0.137 4.477 4.340 -0.000 0.000 0.280 125 R C 0.299 176.611 176.300 0.019 0.000 1.077 125 R CA -0.120 56.000 56.100 0.033 0.000 1.065 125 R CB 0.575 30.906 30.300 0.052 0.000 1.003 125 R HN 0.009 nan 8.270 nan 0.000 0.470 126 D N 1.873 122.274 120.400 0.003 0.000 2.144 126 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 126 D C 1.244 177.514 176.300 -0.049 0.000 0.978 126 D CA 1.509 55.496 54.000 -0.022 0.000 0.833 126 D CB -0.056 40.726 40.800 -0.030 0.000 0.961 126 D HN 0.610 nan 8.370 nan 0.000 0.470 127 D N 0.917 121.297 120.400 -0.035 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.000 0.000 0.198 127 D C 2.052 178.339 176.300 -0.023 0.000 0.982 127 D CA 0.449 54.395 54.000 -0.090 0.000 0.828 127 D CB -0.575 40.237 40.800 0.020 0.000 0.967 127 D HN 0.132 nan 8.370 nan 0.000 0.464 128 I N 1.573 122.203 120.570 0.100 0.000 2.179 128 I HA -0.179 3.990 4.170 -0.000 0.000 0.242 128 I C 2.652 178.828 176.117 0.098 0.000 1.088 128 I CA 1.117 62.513 61.300 0.160 0.000 1.357 128 I CB -1.409 36.655 38.000 0.108 0.000 1.051 128 I HN 0.092 nan 8.210 nan 0.000 0.409 129 A N 1.095 123.937 122.820 0.036 0.000 1.917 129 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 129 A C 2.373 179.954 177.584 -0.006 0.000 1.182 129 A CA 1.700 53.747 52.037 0.016 0.000 0.633 129 A CB -0.800 18.201 19.000 0.001 0.000 0.819 129 A HN 0.410 nan 8.150 nan 0.000 0.448 130 I N -2.209 118.316 120.570 -0.075 0.000 2.286 130 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 130 I C 2.344 178.399 176.117 -0.102 0.000 1.104 130 I CA 1.161 62.382 61.300 -0.131 0.000 1.397 130 I CB -0.427 37.435 38.000 -0.229 0.000 1.072 130 I HN 0.358 nan 8.210 nan 0.000 0.417 131 Y N 1.107 121.413 120.300 0.010 0.000 2.181 131 Y HA -0.197 4.352 4.550 -0.000 0.000 0.288 131 Y C 2.414 178.322 175.900 0.013 0.000 1.146 131 Y CA 1.145 59.252 58.100 0.010 0.000 1.164 131 Y CB -0.847 37.618 38.460 0.008 0.000 0.982 131 Y HN 0.206 nan 8.280 nan 0.000 0.515 132 N N -0.433 118.367 118.700 0.166 0.000 2.453 132 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 132 N C 1.938 177.490 175.510 0.071 0.000 1.041 132 N CA 1.204 54.315 53.050 0.103 0.000 0.900 132 N CB -0.483 38.053 38.487 0.081 0.000 0.961 132 N HN 0.430 nan 8.380 nan 0.000 0.443 133 S N 0.083 115.817 115.700 0.057 0.000 2.423 133 S HA -0.001 4.468 4.470 -0.000 0.000 0.231 133 S C 1.953 176.580 174.600 0.045 0.000 1.014 133 S CA 0.341 58.564 58.200 0.040 0.000 0.965 133 S CB -0.370 62.841 63.200 0.019 0.000 0.785 133 S HN 0.233 nan 8.310 nan 0.000 0.495 134 I N 2.681 123.286 120.570 0.058 0.000 2.133 134 I HA -0.057 4.113 4.170 -0.000 0.000 0.238 134 I C -0.451 175.692 176.117 0.044 0.000 1.074 134 I CA 1.077 62.409 61.300 0.054 0.000 1.342 134 I CB -1.464 36.582 38.000 0.076 0.000 1.053 134 I HN 0.264 nan 8.210 nan 0.000 0.404 135 P HA -0.098 nan 4.420 nan 0.000 0.222 135 P C 1.538 178.861 177.300 0.039 0.000 1.147 135 P CA 1.460 64.584 63.100 0.040 0.000 0.790 135 P CB -0.234 31.492 31.700 0.043 0.000 0.780 136 T N 0.249 114.829 114.554 0.044 0.000 2.708 136 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 136 T C 2.046 176.775 174.700 0.049 0.000 1.037 136 T CA 1.781 63.908 62.100 0.046 0.000 1.146 136 T CB -0.773 68.122 68.868 0.045 0.000 0.865 136 T HN 0.076 nan 8.240 nan 0.000 0.435 137 A N 1.538 124.384 122.820 0.044 0.000 1.902 137 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 137 A C 2.192 179.773 177.584 -0.005 0.000 1.181 137 A CA 1.603 53.663 52.037 0.039 0.000 0.623 137 A CB -0.523 18.494 19.000 0.029 0.000 0.818 137 A HN 0.568 nan 8.150 nan 0.000 0.443 138 E N -0.744 119.453 120.200 -0.004 0.000 2.077 138 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 138 E C 2.164 178.765 176.600 0.002 0.000 0.989 138 E CA 0.858 57.248 56.400 -0.018 0.000 0.800 138 E CB -0.383 29.316 29.700 -0.001 0.000 0.746 138 E HN 0.616 nan 8.360 nan 0.000 0.452 139 G N 0.615 109.433 108.800 0.029 0.000 2.422 139 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 139 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 139 G C 1.629 176.573 174.900 0.074 0.000 1.146 139 G CA 1.273 46.403 45.100 0.051 0.000 0.769 139 G HN 0.179 nan 8.290 nan 0.000 0.547 140 T N 1.202 115.804 114.554 0.079 0.000 2.708 140 T HA 0.056 4.405 4.350 -0.000 0.000 0.266 140 T C 1.541 176.347 174.700 0.178 0.000 1.037 140 T CA 0.331 62.518 62.100 0.144 0.000 1.146 140 T CB -0.061 68.927 68.868 0.201 0.000 0.865 140 T HN 0.148 nan 8.240 nan 0.000 0.435 145 I N 0.701 121.382 120.570 0.185 0.000 2.233 145 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 145 I C 2.634 178.766 176.117 0.026 0.000 1.093 145 I CA 1.927 63.273 61.300 0.077 0.000 1.380 145 I CB -0.146 37.885 38.000 0.051 0.000 1.067 145 I HN 0.630 nan 8.210 nan 0.000 0.413 146 Q N 0.477 120.316 119.800 0.065 0.000 2.096 146 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 146 Q C 1.944 177.850 176.000 -0.157 0.000 0.982 146 Q CA 1.921 57.703 55.803 -0.034 0.000 0.850 146 Q CB -0.004 28.727 28.738 -0.012 0.000 0.901 146 Q HN 0.576 nan 8.270 nan 0.000 0.422 147 H N -0.564 118.430 119.070 -0.126 0.000 2.551 147 H HA 0.085 4.641 4.556 -0.000 0.000 0.266 147 H C 0.201 175.331 175.328 -0.331 0.000 0.964 147 H CA 1.053 56.925 56.048 -0.293 0.000 1.180 147 H CB 0.301 29.682 29.762 -0.635 0.000 1.408 147 H HN 0.265 nan 8.280 nan 0.000 0.563 148 T N -0.886 113.531 114.554 -0.227 0.000 2.909 148 T HA 0.120 4.470 4.350 -0.000 0.000 0.286 148 T C 0.690 175.120 174.700 -0.450 0.000 1.002 148 T CA -0.654 61.121 62.100 -0.541 0.000 1.074 148 T CB 1.674 69.917 68.868 -1.042 0.000 0.984 148 T HN 0.238 nan 8.240 nan 0.000 0.495 149 D N 0.138 120.306 120.400 -0.387 0.000 2.340 149 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 149 D C 0.113 176.399 176.300 -0.023 0.000 1.081 149 D CA -0.480 53.444 54.000 -0.127 0.000 0.842 149 D CB -0.508 40.286 40.800 -0.010 0.000 0.934 149 D HN 0.585 nan 8.370 nan 0.000 0.511 150 F N -0.391 119.585 119.950 0.043 0.000 2.598 150 F HA 0.648 5.175 4.527 -0.000 0.000 0.327 150 F C 0.292 176.140 175.800 0.081 0.000 1.057 150 F CA -1.602 56.428 58.000 0.051 0.000 0.957 150 F CB 0.300 39.327 39.000 0.044 0.000 1.278 150 F HN -0.197 nan 8.300 nan 0.000 0.484 151 T N 0.049 114.801 114.554 0.330 0.000 2.930 151 T HA 0.200 4.550 4.350 -0.000 0.000 0.306 151 T C 1.056 175.997 174.700 0.402 0.000 1.045 151 T CA -0.574 61.686 62.100 0.266 0.000 1.134 151 T CB 0.649 69.652 68.868 0.224 0.000 0.961 151 T HN 0.565 nan 8.240 nan 0.000 0.545 152 I N 0.940 121.696 120.570 0.311 0.000 2.439 152 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 152 I C 1.405 177.704 176.117 0.303 0.000 1.139 152 I CA 0.863 62.374 61.300 0.351 0.000 1.438 152 I CB -1.729 36.462 38.000 0.318 0.000 1.085 152 I HN 0.886 nan 8.210 nan 0.000 0.427 153 H N 1.334 120.510 119.070 0.176 0.000 3.145 153 H HA 0.280 4.836 4.556 -0.000 0.000 0.288 153 H C 1.381 176.786 175.328 0.129 0.000 0.969 153 H CA 0.955 57.082 56.048 0.132 0.000 1.444 153 H CB 0.112 29.932 29.762 0.095 0.000 1.500 153 H HN 0.430 nan 8.280 nan 0.000 0.552 154 G N 2.535 111.269 108.800 -0.109 0.000 2.179 154 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 154 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 154 G C 0.422 175.344 174.900 0.037 0.000 0.977 154 G CA 0.184 45.273 45.100 -0.019 0.000 0.641 154 G HN 0.973 nan 8.290 nan 0.000 0.533 155 A N -0.252 122.625 122.820 0.096 0.000 2.332 155 A HA 0.642 4.962 4.320 -0.000 0.000 0.258 155 A C 0.318 177.931 177.584 0.049 0.000 1.087 155 A CA -0.218 51.869 52.037 0.083 0.000 0.802 155 A CB 0.305 19.459 19.000 0.257 0.000 1.042 155 A HN 0.308 nan 8.150 nan 0.000 0.489 156 N N 0.455 119.161 118.700 0.011 0.000 2.406 156 N HA 0.424 5.163 4.740 -0.000 0.000 0.251 156 N C -1.106 174.404 175.510 0.000 0.000 1.069 156 N CA 0.039 53.087 53.050 -0.003 0.000 0.947 156 N CB 1.185 39.655 38.487 -0.028 0.000 1.111 156 N HN 0.286 nan 8.380 nan 0.000 0.497 157 V N 1.141 121.042 119.914 -0.021 0.000 2.540 157 V HA 0.748 4.868 4.120 -0.000 0.000 0.302 157 V C -0.096 175.946 176.094 -0.087 0.000 1.035 157 V CA -1.022 61.217 62.300 -0.101 0.000 0.873 157 V CB 1.579 33.271 31.823 -0.218 0.000 0.992 157 V HN 0.672 nan 8.190 nan 0.000 0.428 158 A N 4.546 127.312 122.820 -0.090 0.000 2.330 158 A HA 0.893 5.213 4.320 -0.000 0.000 0.327 158 A C -0.849 176.696 177.584 -0.065 0.000 1.155 158 A CA -0.555 51.479 52.037 -0.004 0.000 0.803 158 A CB 1.586 20.627 19.000 0.068 0.000 1.208 158 A HN 0.669 nan 8.150 nan 0.000 0.477 159 V N 3.299 123.197 119.914 -0.026 0.000 2.495 159 V HA 0.382 4.501 4.120 -0.000 0.000 0.298 159 V C -0.354 175.711 176.094 -0.048 0.000 1.031 159 V CA -0.348 61.917 62.300 -0.058 0.000 0.871 159 V CB 1.415 33.208 31.823 -0.050 0.000 0.988 159 V HN 0.753 nan 8.190 nan 0.000 0.432 160 L N 4.546 125.735 121.223 -0.056 0.000 2.272 160 L HA 0.834 5.173 4.340 -0.000 0.000 0.289 160 L C 0.678 177.488 176.870 -0.099 0.000 1.032 160 L CA -0.199 54.590 54.840 -0.086 0.000 0.810 160 L CB 1.178 43.207 42.059 -0.050 0.000 1.205 160 L HN 0.957 nan 8.230 nan 0.000 0.422 161 G N 2.968 111.683 108.800 -0.141 0.000 2.895 161 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 161 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 161 G C -1.065 173.777 174.900 -0.097 0.000 1.108 161 G CA -0.831 44.199 45.100 -0.118 0.000 0.761 161 G HN 0.551 nan 8.290 nan 0.000 0.611 162 L N 3.068 124.234 121.223 -0.095 0.000 3.100 162 L HA 0.626 4.965 4.340 -0.000 0.000 0.259 162 L C 1.298 178.136 176.870 -0.055 0.000 1.316 162 L CA 0.865 55.663 54.840 -0.070 0.000 0.992 162 L CB 0.027 42.040 42.059 -0.077 0.000 1.390 162 L HN 1.075 nan 8.230 nan 0.000 0.550 163 G N -0.574 108.197 108.800 -0.049 0.000 2.666 163 G HA2 0.149 4.109 3.960 -0.000 0.000 0.207 163 G HA3 0.149 4.109 3.960 -0.000 0.000 0.207 163 G C 0.805 175.686 174.900 -0.031 0.000 1.481 163 G CA -0.352 44.724 45.100 -0.039 0.000 1.071 163 G HN 0.323 nan 8.290 nan 0.000 0.572 164 R N -1.489 118.994 120.500 -0.028 0.000 2.081 164 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 164 R C 2.486 178.775 176.300 -0.018 0.000 1.131 164 R CA 1.304 57.387 56.100 -0.028 0.000 0.960 164 R CB -0.569 29.715 30.300 -0.027 0.000 0.856 164 R HN 0.253 nan 8.270 nan 0.000 0.436 165 V N 0.270 120.179 119.914 -0.009 0.000 2.446 165 V HA 0.029 4.149 4.120 -0.000 0.000 0.244 165 V C 1.643 177.743 176.094 0.009 0.000 1.039 165 V CA 1.128 63.431 62.300 0.005 0.000 1.045 165 V CB -0.638 31.192 31.823 0.010 0.000 0.681 165 V HN 0.409 nan 8.190 nan 0.000 0.459 169 V N 3.195 123.158 119.914 0.081 0.000 2.307 169 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 169 V C 2.843 179.082 176.094 0.243 0.000 1.045 169 V CA 2.308 64.705 62.300 0.161 0.000 1.024 169 V CB -1.122 30.797 31.823 0.160 0.000 0.651 169 V HN 0.623 nan 8.190 nan 0.000 0.449 170 A N -0.033 122.877 122.820 0.151 0.000 1.908 170 A HA -0.284 4.035 4.320 -0.000 0.000 0.218 170 A C 2.431 180.102 177.584 0.145 0.000 1.181 170 A CA 2.223 54.344 52.037 0.141 0.000 0.627 170 A CB -0.608 18.428 19.000 0.060 0.000 0.818 170 A HN 0.478 nan 8.150 nan 0.000 0.445 171 R N -0.637 119.920 120.500 0.095 0.000 2.081 171 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 171 R C 1.844 178.183 176.300 0.065 0.000 1.131 171 R CA 1.541 57.681 56.100 0.066 0.000 0.960 171 R CB -0.137 30.187 30.300 0.040 0.000 0.856 171 R HN 0.270 nan 8.270 nan 0.000 0.436 172 K N 0.018 120.450 120.400 0.054 0.000 2.057 172 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 172 K C 1.941 178.512 176.600 -0.048 0.000 1.050 172 K CA 1.278 57.552 56.287 -0.022 0.000 0.935 172 K CB -0.487 31.962 32.500 -0.085 0.000 0.715 172 K HN 0.194 nan 8.250 nan 0.000 0.439 173 F N 1.304 121.274 119.950 0.033 0.000 2.216 173 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 173 F C 2.379 178.198 175.800 0.032 0.000 1.085 173 F CA 1.109 59.133 58.000 0.040 0.000 1.326 173 F CB -0.450 38.575 39.000 0.043 0.000 1.027 173 F HN 0.012 nan 8.300 nan 0.000 0.497 174 A N -0.086 122.847 122.820 0.189 0.000 1.898 174 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 174 A C 2.382 180.007 177.584 0.068 0.000 1.181 174 A CA 1.450 53.551 52.037 0.108 0.000 0.620 174 A CB -1.223 17.824 19.000 0.080 0.000 0.819 174 A HN 0.280 nan 8.150 nan 0.000 0.442 175 A N -0.437 122.415 122.820 0.053 0.000 2.019 175 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 175 A C 1.926 179.535 177.584 0.042 0.000 1.164 175 A CA 1.324 53.382 52.037 0.035 0.000 0.644 175 A CB -0.489 18.521 19.000 0.017 0.000 0.805 175 A HN 0.470 nan 8.150 nan 0.000 0.449 176 L N -1.455 119.794 121.223 0.043 0.000 2.591 176 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 176 L C 1.643 178.575 176.870 0.104 0.000 1.133 176 L CA 0.544 55.424 54.840 0.067 0.000 0.880 176 L CB -0.166 41.907 42.059 0.023 0.000 1.033 176 L HN 0.595 nan 8.230 nan 0.000 0.450 177 G N -0.004 108.820 108.800 0.041 0.000 2.141 177 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 177 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 177 G C 0.419 175.227 174.900 -0.153 0.000 0.982 177 G CA 0.034 45.063 45.100 -0.118 0.000 0.662 177 G HN 0.482 nan 8.290 nan 0.000 0.527 178 A N -0.159 122.681 122.820 0.033 0.000 2.366 178 A HA 0.617 4.936 4.320 -0.000 0.000 0.249 178 A C 0.637 178.237 177.584 0.026 0.000 1.084 178 A CA 0.348 52.429 52.037 0.073 0.000 0.794 178 A CB 0.333 19.457 19.000 0.208 0.000 1.034 178 A HN 0.430 nan 8.150 nan 0.000 0.491 179 K N 1.177 121.587 120.400 0.016 0.000 2.263 179 K HA 0.415 4.735 4.320 -0.000 0.000 0.282 179 K C -1.218 175.397 176.600 0.024 0.000 1.089 179 K CA -0.207 56.086 56.287 0.009 0.000 0.907 179 K CB 0.989 33.486 32.500 -0.004 0.000 1.148 179 K HN 0.361 nan 8.250 nan 0.000 0.470 180 V N 4.414 124.350 119.914 0.037 0.000 2.394 180 V HA 0.233 4.353 4.120 -0.000 0.000 0.282 180 V C -0.128 175.997 176.094 0.053 0.000 1.031 180 V CA -0.804 61.521 62.300 0.041 0.000 0.881 180 V CB 0.955 32.816 31.823 0.063 0.000 0.982 180 V HN 0.696 nan 8.190 nan 0.000 0.451 181 K N 3.679 124.124 120.400 0.074 0.000 2.259 181 K HA 0.896 5.216 4.320 -0.000 0.000 0.252 181 K C -1.575 175.131 176.600 0.176 0.000 0.936 181 K CA -0.841 55.539 56.287 0.155 0.000 0.810 181 K CB 2.392 35.019 32.500 0.210 0.000 1.143 181 K HN 0.297 nan 8.250 nan 0.000 0.427 182 V N 1.437 121.409 119.914 0.098 0.000 2.588 182 V HA 0.549 4.668 4.120 -0.000 0.000 0.304 182 V C -0.038 175.738 176.094 -0.531 0.000 1.042 182 V CA -0.819 61.417 62.300 -0.106 0.000 0.877 182 V CB 1.909 33.675 31.823 -0.095 0.000 0.996 182 V HN 0.979 nan 8.190 nan 0.000 0.425 183 G N 2.597 110.901 108.800 -0.827 0.000 2.343 183 G HA2 0.795 4.755 3.960 -0.000 0.000 0.319 183 G HA3 0.795 4.755 3.960 -0.000 0.000 0.319 183 G C -0.457 174.060 174.900 -0.639 0.000 1.126 183 G CA 0.117 44.387 45.100 -1.383 0.000 0.889 183 G HN 1.240 nan 8.290 nan 0.000 0.457 184 A N 2.404 124.883 122.820 -0.570 0.000 2.609 184 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 184 A C 0.709 178.025 177.584 -0.446 0.000 1.096 184 A CA -0.662 51.150 52.037 -0.374 0.000 0.684 184 A CB 1.478 20.329 19.000 -0.248 0.000 1.282 184 A HN 0.682 nan 8.150 nan 0.000 0.412 185 R N -0.308 119.977 120.500 -0.357 0.000 2.123 185 R HA 0.124 4.463 4.340 -0.000 0.000 0.209 185 R C -0.489 175.725 176.300 -0.143 0.000 1.078 185 R CA 0.701 56.548 56.100 -0.422 0.000 1.028 185 R CB -0.000 30.162 30.300 -0.230 0.000 0.939 185 R HN 0.787 nan 8.270 nan 0.000 0.463 186 E N 0.574 120.717 120.200 -0.094 0.000 2.316 186 E HA -0.018 4.332 4.350 -0.000 0.000 0.275 186 E C 0.803 177.394 176.600 -0.015 0.000 1.029 186 E CA 0.180 56.562 56.400 -0.030 0.000 0.871 186 E CB 1.628 31.306 29.700 -0.037 0.000 1.022 186 E HN 0.248 nan 8.360 nan 0.000 0.418 187 S N 2.342 118.050 115.700 0.014 0.000 2.442 187 S HA -0.207 4.263 4.470 -0.000 0.000 0.236 187 S C 1.303 175.902 174.600 -0.002 0.000 1.007 187 S CA 1.191 59.401 58.200 0.016 0.000 0.965 187 S CB -0.159 63.054 63.200 0.022 0.000 0.773 187 S HN 0.674 nan 8.310 nan 0.000 0.504 188 D N 2.238 122.632 120.400 -0.010 0.000 2.162 188 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 188 D C 1.975 178.261 176.300 -0.024 0.000 0.967 188 D CA 0.678 54.669 54.000 -0.014 0.000 0.840 188 D CB -0.665 40.126 40.800 -0.014 0.000 0.972 188 D HN 0.490 nan 8.370 nan 0.000 0.482 189 L N -0.072 121.129 121.223 -0.037 0.000 2.156 189 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 189 L C 2.765 179.602 176.870 -0.056 0.000 1.095 189 L CA 0.401 55.210 54.840 -0.052 0.000 0.770 189 L CB -0.330 41.685 42.059 -0.073 0.000 0.914 189 L HN -0.029 nan 8.230 nan 0.000 0.439 190 L N -0.263 120.929 121.223 -0.051 0.000 2.093 190 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 190 L C 2.894 179.750 176.870 -0.022 0.000 1.085 190 L CA 1.054 55.867 54.840 -0.044 0.000 0.755 190 L CB -0.682 41.365 42.059 -0.019 0.000 0.904 190 L HN 0.232 nan 8.230 nan 0.000 0.435 191 A N 0.211 123.022 122.820 -0.015 0.000 1.902 191 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 191 A C 2.354 179.932 177.584 -0.010 0.000 1.181 191 A CA 1.885 53.917 52.037 -0.008 0.000 0.623 191 A CB -0.466 18.531 19.000 -0.006 0.000 0.818 191 A HN 0.290 nan 8.150 nan 0.000 0.443 192 R N 0.329 120.818 120.500 -0.017 0.000 2.081 192 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 192 R C 1.711 178.002 176.300 -0.014 0.000 1.131 192 R CA 1.786 57.876 56.100 -0.016 0.000 0.960 192 R CB -0.926 29.361 30.300 -0.022 0.000 0.856 192 R HN 0.548 nan 8.270 nan 0.000 0.436 193 I N 0.432 120.988 120.570 -0.023 0.000 2.208 193 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 193 I C 2.321 178.436 176.117 -0.003 0.000 1.097 193 I CA 1.547 62.835 61.300 -0.019 0.000 1.363 193 I CB -0.445 37.532 38.000 -0.039 0.000 1.051 193 I HN 0.305 nan 8.210 nan 0.000 0.413 194 A N -0.053 122.767 122.820 -0.001 0.000 1.873 194 A HA -0.158 4.161 4.320 -0.000 0.000 0.215 194 A C 1.644 179.233 177.584 0.007 0.000 1.186 194 A CA 0.923 52.965 52.037 0.007 0.000 0.616 194 A CB -0.440 18.565 19.000 0.008 0.000 0.823 194 A HN 0.399 nan 8.150 nan 0.000 0.442 200 P HA 0.425 nan 4.420 nan 0.000 0.282 200 P C -0.941 176.454 177.300 0.157 0.000 1.259 200 P CA -0.357 62.771 63.100 0.046 0.000 0.826 200 P CB 0.385 32.086 31.700 0.003 0.000 1.064 201 F N -1.643 118.306 119.950 -0.002 0.000 2.619 201 F HA 0.421 4.948 4.527 -0.000 0.000 0.308 201 F C -0.639 175.173 175.800 0.020 0.000 1.097 201 F CA -1.215 56.795 58.000 0.017 0.000 0.953 201 F CB 1.052 40.055 39.000 0.005 0.000 1.287 201 F HN 0.309 nan 8.300 nan 0.000 0.446 202 H N 3.946 123.065 119.070 0.080 0.000 2.848 202 H HA 0.145 4.701 4.556 -0.000 0.000 0.317 202 H C 0.968 176.325 175.328 0.047 0.000 1.046 202 H CA 0.490 56.534 56.048 -0.006 0.000 1.470 202 H CB 1.458 31.239 29.762 0.032 0.000 1.483 202 H HN 0.965 nan 8.280 nan 0.000 0.548 203 I N 4.456 124.753 120.570 -0.455 0.000 2.399 203 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 203 I C 2.340 178.503 176.117 0.076 0.000 1.146 203 I CA 1.796 62.974 61.300 -0.204 0.000 1.412 203 I CB -0.462 37.361 38.000 -0.296 0.000 1.076 203 I HN 0.661 nan 8.210 nan 0.000 0.432 204 S N -0.760 115.075 115.700 0.224 0.000 2.515 204 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 204 S C 1.613 176.329 174.600 0.192 0.000 0.987 204 S CA 0.544 58.893 58.200 0.249 0.000 0.936 204 S CB -0.492 62.908 63.200 0.332 0.000 0.766 204 S HN 0.546 nan 8.310 nan 0.000 0.528 205 K N 0.724 121.276 120.400 0.252 0.000 2.440 205 K HA 0.466 4.786 4.320 -0.000 0.000 0.206 205 K C 1.820 178.471 176.600 0.085 0.000 1.025 205 K CA 0.323 56.705 56.287 0.159 0.000 1.135 205 K CB 0.196 32.802 32.500 0.176 0.000 0.856 205 K HN 0.373 nan 8.250 nan 0.000 0.502 206 A N 1.945 124.864 122.820 0.165 0.000 1.884 206 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 206 A C 2.419 179.960 177.584 -0.073 0.000 1.197 206 A CA 2.299 54.387 52.037 0.086 0.000 0.637 206 A CB -0.722 18.363 19.000 0.141 0.000 0.827 206 A HN 0.374 nan 8.150 nan 0.000 0.450 207 A N -0.689 122.107 122.820 -0.040 0.000 1.884 207 A HA -0.316 4.003 4.320 -0.000 0.000 0.219 207 A C 2.278 179.809 177.584 -0.088 0.000 1.197 207 A CA 2.295 54.295 52.037 -0.061 0.000 0.637 207 A CB -0.768 18.204 19.000 -0.046 0.000 0.827 207 A HN 0.760 nan 8.150 nan 0.000 0.450 208 Q N -1.032 118.714 119.800 -0.090 0.000 2.050 208 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 208 Q C 1.598 177.493 176.000 -0.176 0.000 0.980 208 Q CA 1.675 57.415 55.803 -0.105 0.000 0.840 208 Q CB -0.189 28.504 28.738 -0.075 0.000 0.898 208 Q HN 0.622 nan 8.270 nan 0.000 0.424 209 E N 0.311 120.331 120.200 -0.300 0.000 2.358 209 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 209 E C 1.535 177.882 176.600 -0.422 0.000 1.010 209 E CA 0.467 56.574 56.400 -0.489 0.000 0.856 209 E CB 0.258 29.296 29.700 -1.104 0.000 0.795 209 E HN 0.468 nan 8.360 nan 0.000 0.504 210 L N 0.246 121.287 121.223 -0.303 0.000 2.685 210 L HA 0.220 4.560 4.340 -0.000 0.000 0.233 210 L C 1.862 178.649 176.870 -0.138 0.000 1.173 210 L CA -0.096 54.621 54.840 -0.204 0.000 0.961 210 L CB 0.066 42.036 42.059 -0.148 0.000 1.217 210 L HN -0.110 nan 8.230 nan 0.000 0.478 211 R N 0.976 121.398 120.500 -0.130 0.000 2.189 211 R HA -0.113 4.226 4.340 -0.000 0.000 0.223 211 R C 0.568 176.822 176.300 -0.077 0.000 1.092 211 R CA 1.354 57.401 56.100 -0.089 0.000 0.989 211 R CB -0.033 30.222 30.300 -0.075 0.000 0.876 211 R HN 0.439 nan 8.270 nan 0.000 0.457 212 D N -1.246 119.102 120.400 -0.087 0.000 2.599 212 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 212 D C -0.383 175.877 176.300 -0.067 0.000 1.313 212 D CA -0.275 53.688 54.000 -0.062 0.000 0.815 212 D CB 0.044 40.814 40.800 -0.050 0.000 1.077 212 D HN -0.219 nan 8.370 nan 0.000 0.492 213 V N 1.328 121.186 119.914 -0.093 0.000 2.498 213 V HA 0.119 4.239 4.120 -0.000 0.000 0.279 213 V C 0.885 176.926 176.094 -0.089 0.000 1.048 213 V CA -0.229 62.022 62.300 -0.082 0.000 0.967 213 V CB 1.711 33.480 31.823 -0.089 0.000 0.988 213 V HN 0.038 nan 8.190 nan 0.000 0.473 214 D N 2.693 123.087 120.400 -0.011 0.000 2.162 214 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 214 D C 0.255 176.682 176.300 0.211 0.000 0.964 214 D CA 1.211 55.274 54.000 0.106 0.000 0.847 214 D CB 0.610 41.463 40.800 0.089 0.000 0.988 214 D HN 0.366 nan 8.370 nan 0.000 0.480 215 V N 0.727 120.718 119.914 0.128 0.000 2.577 215 V HA 0.270 4.390 4.120 -0.000 0.000 0.303 215 V C -0.655 175.382 176.094 -0.095 0.000 1.042 215 V CA -0.992 61.345 62.300 0.062 0.000 0.872 215 V CB 2.551 34.417 31.823 0.071 0.000 0.998 215 V HN 0.137 nan 8.190 nan 0.000 0.423 216 C N 7.072 126.296 119.300 -0.127 0.000 2.340 216 C HA 0.767 5.227 4.460 -0.000 0.000 0.323 216 C C -0.378 174.499 174.990 -0.187 0.000 1.260 216 C CA -0.376 58.559 59.018 -0.139 0.000 1.464 216 C CB -0.467 27.217 27.740 -0.093 0.000 2.156 216 C HN 0.809 nan 8.230 nan 0.000 0.476 217 I N 5.935 126.396 120.570 -0.182 0.000 2.355 217 I HA 0.329 4.498 4.170 -0.000 0.000 0.288 217 I C -0.097 175.962 176.117 -0.096 0.000 0.999 217 I CA 0.024 61.228 61.300 -0.160 0.000 1.163 217 I CB 1.097 38.996 38.000 -0.167 0.000 1.316 217 I HN 0.656 nan 8.210 nan 0.000 0.454 218 N N 3.263 121.917 118.700 -0.078 0.000 2.479 218 N HA 0.366 5.106 4.740 -0.000 0.000 0.285 218 N C 0.550 176.039 175.510 -0.035 0.000 1.075 218 N CA -0.197 52.821 53.050 -0.054 0.000 0.967 218 N CB 1.163 39.618 38.487 -0.054 0.000 1.137 218 N HN 0.680 nan 8.380 nan 0.000 0.472 219 T N -0.113 114.420 114.554 -0.035 0.000 3.058 219 T HA 0.328 4.678 4.350 -0.000 0.000 0.278 219 T C 0.488 175.171 174.700 -0.027 0.000 0.974 219 T CA -0.219 61.868 62.100 -0.023 0.000 0.893 219 T CB -0.459 68.397 68.868 -0.021 0.000 1.138 219 T HN 0.350 nan 8.240 nan 0.000 0.529 220 I N 3.917 124.464 120.570 -0.038 0.000 2.371 220 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 220 I C -2.099 174.002 176.117 -0.027 0.000 1.028 220 I CA -2.605 58.670 61.300 -0.041 0.000 1.345 220 I CB 1.467 39.432 38.000 -0.058 0.000 1.407 220 I HN -0.040 nan 8.210 nan 0.000 0.501 221 P HA 0.290 nan 4.420 nan 0.000 0.212 221 P C -0.711 176.582 177.300 -0.012 0.000 1.816 221 P CA 0.070 63.165 63.100 -0.008 0.000 0.944 221 P CB 0.202 31.900 31.700 -0.003 0.000 1.896 222 A N 1.225 124.033 122.820 -0.020 0.000 2.612 222 A HA 0.450 4.769 4.320 -0.000 0.000 0.293 222 A C -1.252 176.311 177.584 -0.036 0.000 1.075 222 A CA -0.784 51.238 52.037 -0.024 0.000 0.680 222 A CB 0.793 19.776 19.000 -0.027 0.000 1.279 222 A HN 0.178 nan 8.150 nan 0.000 0.411 223 L N 2.524 123.725 121.223 -0.037 0.000 2.536 223 L HA 0.341 4.681 4.340 -0.000 0.000 0.282 223 L C 0.935 177.769 176.870 -0.059 0.000 1.174 223 L CA 0.908 55.715 54.840 -0.056 0.000 0.989 223 L CB 0.204 42.234 42.059 -0.049 0.000 1.311 223 L HN 0.953 nan 8.230 nan 0.000 0.455 224 V N 2.061 121.933 119.914 -0.069 0.000 3.455 224 V HA 0.245 4.364 4.120 -0.000 0.000 0.250 224 V C 0.653 176.707 176.094 -0.067 0.000 1.230 224 V CA 0.169 62.434 62.300 -0.057 0.000 1.105 224 V CB 0.305 32.099 31.823 -0.048 0.000 0.850 224 V HN 0.254 nan 8.190 nan 0.000 0.461 225 V N 4.298 124.152 119.914 -0.101 0.000 2.096 225 V HA 0.319 4.439 4.120 -0.000 0.000 0.259 225 V C 0.960 176.974 176.094 -0.134 0.000 1.420 225 V CA 0.602 62.833 62.300 -0.115 0.000 1.336 225 V CB -0.857 30.881 31.823 -0.142 0.000 1.394 225 V HN 0.743 nan 8.190 nan 0.000 0.494 226 T N 0.367 114.853 114.554 -0.114 0.000 2.788 226 T HA 0.541 4.890 4.350 -0.000 0.000 0.280 226 T C 1.607 176.193 174.700 -0.190 0.000 0.984 226 T CA 0.104 62.122 62.100 -0.136 0.000 0.972 226 T CB 1.620 70.417 68.868 -0.119 0.000 1.039 226 T HN 0.403 nan 8.240 nan 0.000 0.530 227 A N 0.880 123.517 122.820 -0.305 0.000 1.908 227 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 227 A C 2.300 179.553 177.584 -0.551 0.000 1.181 227 A CA 2.178 53.782 52.037 -0.722 0.000 0.627 227 A CB -1.495 16.975 19.000 -0.883 0.000 0.818 227 A HN 0.905 nan 8.150 nan 0.000 0.445 228 N N -0.171 118.344 118.700 -0.308 0.000 2.142 228 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 228 N C 1.455 176.892 175.510 -0.123 0.000 1.023 228 N CA 1.737 54.675 53.050 -0.187 0.000 0.852 228 N CB -0.311 38.102 38.487 -0.124 0.000 0.998 228 N HN 0.168 nan 8.380 nan 0.000 0.424 229 V N 0.697 120.545 119.914 -0.110 0.000 2.307 229 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 229 V C 2.255 178.321 176.094 -0.046 0.000 1.045 229 V CA 1.302 63.560 62.300 -0.071 0.000 1.024 229 V CB -0.535 31.250 31.823 -0.063 0.000 0.651 229 V HN 0.311 nan 8.190 nan 0.000 0.449 230 L N 0.216 121.421 121.223 -0.030 0.000 2.141 230 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 230 L C 2.594 179.536 176.870 0.119 0.000 1.094 230 L CA 1.359 56.236 54.840 0.061 0.000 0.763 230 L CB -0.701 41.464 42.059 0.176 0.000 0.908 230 L HN 0.339 nan 8.230 nan 0.000 0.437 231 A N -1.107 121.776 122.820 0.106 0.000 2.067 231 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 231 A C 1.256 178.874 177.584 0.056 0.000 1.158 231 A CA 0.975 53.097 52.037 0.141 0.000 0.661 231 A CB -0.153 18.897 19.000 0.083 0.000 0.801 231 A HN 0.256 nan 8.150 nan 0.000 0.452 235 S N -0.533 115.180 115.700 0.020 0.000 2.442 235 S HA -0.210 4.260 4.470 -0.000 0.000 0.236 235 S C 1.275 175.924 174.600 0.082 0.000 1.007 235 S CA 1.504 59.735 58.200 0.053 0.000 0.965 235 S CB -0.692 62.558 63.200 0.082 0.000 0.773 235 S HN 0.764 nan 8.310 nan 0.000 0.504 236 H N 0.166 119.279 119.070 0.072 0.000 2.575 236 H HA 0.222 4.777 4.556 -0.000 0.000 0.267 236 H C -0.202 175.224 175.328 0.163 0.000 0.966 236 H CA 0.360 56.474 56.048 0.111 0.000 1.165 236 H CB -1.004 28.830 29.762 0.120 0.000 1.433 236 H HN 0.195 nan 8.280 nan 0.000 0.544 237 T N 2.771 117.174 114.554 -0.252 0.000 2.946 237 T HA 0.014 4.364 4.350 -0.000 0.000 0.311 237 T C -0.523 174.282 174.700 0.174 0.000 1.063 237 T CA 0.062 62.106 62.100 -0.093 0.000 1.139 237 T CB 0.358 69.145 68.868 -0.135 0.000 0.994 237 T HN 0.219 nan 8.240 nan 0.000 0.547 238 F N 4.257 124.236 119.950 0.048 0.000 2.388 238 F HA 0.518 5.045 4.527 -0.000 0.000 0.358 238 F C -0.754 175.055 175.800 0.015 0.000 1.122 238 F CA -1.824 56.204 58.000 0.047 0.000 1.056 238 F CB 0.653 39.698 39.000 0.076 0.000 1.155 238 F HN 0.238 nan 8.300 nan 0.000 0.461 239 V N 8.233 128.100 119.914 -0.078 0.000 2.350 239 V HA 0.361 4.481 4.120 -0.000 0.000 0.276 239 V C 0.116 175.975 176.094 -0.391 0.000 1.028 239 V CA -0.566 61.608 62.300 -0.210 0.000 0.860 239 V CB 1.224 33.015 31.823 -0.053 0.000 0.990 239 V HN 0.550 nan 8.190 nan 0.000 0.453 240 I N 4.253 124.547 120.570 -0.460 0.000 2.355 240 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 240 I C -0.529 175.507 176.117 -0.134 0.000 0.999 240 I CA -0.256 60.826 61.300 -0.364 0.000 1.163 240 I CB 1.560 39.315 38.000 -0.407 0.000 1.316 240 I HN 0.476 nan 8.210 nan 0.000 0.454 241 D N 7.108 127.502 120.400 -0.009 0.000 2.392 241 D HA 0.336 4.975 4.640 -0.000 0.000 0.228 241 D C 0.309 176.639 176.300 0.051 0.000 1.074 241 D CA -0.241 53.792 54.000 0.055 0.000 0.838 241 D CB 1.627 42.556 40.800 0.214 0.000 1.067 241 D HN 0.444 nan 8.370 nan 0.000 0.511 242 L N 2.039 123.276 121.223 0.023 0.000 2.640 242 L HA 0.349 4.688 4.340 -0.000 0.000 0.230 242 L C 1.138 178.025 176.870 0.028 0.000 1.123 242 L CA -0.278 54.577 54.840 0.024 0.000 0.900 242 L CB 0.157 42.226 42.059 0.017 0.000 1.146 242 L HN 0.308 nan 8.230 nan 0.000 0.484 243 A N 0.606 123.447 122.820 0.034 0.000 2.407 243 A HA 0.348 4.668 4.320 -0.000 0.000 0.248 243 A C 0.775 178.384 177.584 0.041 0.000 1.082 243 A CA -0.206 51.848 52.037 0.029 0.000 0.785 243 A CB 0.232 19.246 19.000 0.022 0.000 1.020 243 A HN 0.340 nan 8.150 nan 0.000 0.489 244 S N 1.746 117.464 115.700 0.030 0.000 2.558 244 S HA 0.231 4.700 4.470 -0.000 0.000 0.288 244 S C 0.044 174.669 174.600 0.040 0.000 1.318 244 S CA -0.490 57.728 58.200 0.031 0.000 1.056 244 S CB 0.125 63.339 63.200 0.023 0.000 0.853 244 S HN 0.548 nan 8.310 nan 0.000 0.505 245 K N 3.006 123.429 120.400 0.038 0.000 2.578 245 K HA 0.031 4.351 4.320 -0.000 0.000 0.279 245 K C -1.221 175.408 176.600 0.048 0.000 0.983 245 K CA -0.990 55.324 56.287 0.044 0.000 1.078 245 K CB -0.044 32.470 32.500 0.024 0.000 0.852 245 K HN 0.592 nan 8.250 nan 0.000 0.490 246 P HA 0.116 nan 4.420 nan 0.000 0.255 246 P C 0.368 177.784 177.300 0.193 0.000 1.357 246 P CA 0.363 63.528 63.100 0.108 0.000 0.839 246 P CB 0.152 31.915 31.700 0.105 0.000 1.356 247 G N 0.282 109.165 108.800 0.139 0.000 2.542 247 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.235 247 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.235 247 G C 0.314 175.256 174.900 0.070 0.000 1.286 247 G CA -0.370 44.819 45.100 0.149 0.000 0.904 247 G HN 0.445 nan 8.290 nan 0.000 0.577 248 G N -1.006 107.797 108.800 0.005 0.000 4.299 248 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 248 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 248 G C 0.002 174.796 174.900 -0.178 0.000 1.019 248 G CA 1.310 46.368 45.100 -0.069 0.000 0.790 248 G HN 1.099 nan 8.290 nan 0.000 0.452 249 T N 0.159 114.491 114.554 -0.369 0.000 2.863 249 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 249 T C -1.250 173.060 174.700 -0.649 0.000 1.009 249 T CA -0.494 61.228 62.100 -0.630 0.000 0.989 249 T CB 2.440 70.616 68.868 -1.152 0.000 1.004 249 T HN -0.028 nan 8.240 nan 0.000 0.455 250 D N 1.897 122.077 120.400 -0.367 0.000 2.508 250 D HA 0.160 4.800 4.640 -0.000 0.000 0.224 250 D C 0.400 176.635 176.300 -0.107 0.000 1.171 250 D CA -0.585 53.322 54.000 -0.155 0.000 1.006 250 D CB -0.277 40.491 40.800 -0.053 0.000 1.073 250 D HN 0.376 nan 8.370 nan 0.000 0.513 251 F N 1.679 121.663 119.950 0.056 0.000 2.269 251 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 251 F C 2.504 178.338 175.800 0.056 0.000 1.082 251 F CA 0.797 58.828 58.000 0.051 0.000 1.360 251 F CB -0.257 38.763 39.000 0.034 0.000 1.041 251 F HN 0.373 nan 8.300 nan 0.000 0.512 252 R N -0.818 119.815 120.500 0.221 0.000 2.115 252 R HA -0.194 4.146 4.340 -0.000 0.000 0.226 252 R C 2.046 178.420 176.300 0.124 0.000 1.100 252 R CA 1.513 57.702 56.100 0.148 0.000 0.980 252 R CB -1.341 29.031 30.300 0.120 0.000 0.875 252 R HN 0.358 nan 8.270 nan 0.000 0.445 253 Y N 1.231 121.550 120.300 0.032 0.000 2.337 253 Y HA 0.136 4.686 4.550 -0.000 0.000 0.293 253 Y C 2.498 178.410 175.900 0.019 0.000 1.123 253 Y CA 1.036 59.144 58.100 0.014 0.000 1.201 253 Y CB -0.127 38.328 38.460 -0.009 0.000 1.011 253 Y HN 0.210 nan 8.280 nan 0.000 0.545 254 A N 0.168 123.071 122.820 0.138 0.000 1.908 254 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 254 A C 2.151 179.745 177.584 0.016 0.000 1.181 254 A CA 2.010 54.099 52.037 0.086 0.000 0.627 254 A CB -0.801 18.266 19.000 0.113 0.000 0.818 254 A HN 0.630 nan 8.150 nan 0.000 0.445 255 E N 0.255 120.475 120.200 0.033 0.000 2.072 255 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 255 E C 2.006 178.578 176.600 -0.048 0.000 0.982 255 E CA 1.452 57.863 56.400 0.019 0.000 0.803 255 E CB -0.139 29.591 29.700 0.049 0.000 0.755 255 E HN 0.757 nan 8.360 nan 0.000 0.453 256 K N 0.130 120.460 120.400 -0.117 0.000 2.217 256 K HA -0.084 4.235 4.320 -0.000 0.000 0.202 256 K C 2.233 178.697 176.600 -0.227 0.000 1.051 256 K CA 0.702 56.889 56.287 -0.166 0.000 0.952 256 K CB -0.004 32.377 32.500 -0.197 0.000 0.736 256 K HN -0.082 nan 8.250 nan 0.000 0.453 257 R N 0.929 121.242 120.500 -0.311 0.000 2.240 257 R HA -0.009 4.331 4.340 -0.000 0.000 0.203 257 R C 0.559 176.800 176.300 -0.098 0.000 1.011 257 R CA 1.179 57.122 56.100 -0.263 0.000 1.007 257 R CB -0.290 29.822 30.300 -0.314 0.000 0.911 257 R HN 0.574 nan 8.270 nan 0.000 0.468 258 G N 1.287 110.049 108.800 -0.063 0.000 2.132 258 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 258 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 258 G C 0.040 174.955 174.900 0.025 0.000 1.000 258 G CA 0.162 45.257 45.100 -0.009 0.000 0.693 258 G HN 0.296 nan 8.290 nan 0.000 0.515 259 I N 0.717 121.307 120.570 0.033 0.000 2.331 259 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 259 I C 0.894 177.078 176.117 0.111 0.000 0.998 259 I CA -0.654 60.688 61.300 0.069 0.000 1.267 259 I CB 1.398 39.436 38.000 0.063 0.000 1.386 259 I HN 0.062 nan 8.210 nan 0.000 0.476 260 K N 6.275 126.763 120.400 0.147 0.000 2.382 260 K HA 0.433 4.753 4.320 -0.000 0.000 0.286 260 K C -0.706 176.070 176.600 0.294 0.000 1.062 260 K CA -0.069 56.344 56.287 0.209 0.000 1.000 260 K CB 0.398 33.020 32.500 0.203 0.000 0.954 260 K HN 0.745 nan 8.250 nan 0.000 0.470 261 A N 5.763 128.744 122.820 0.268 0.000 2.408 261 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 261 A C -1.392 176.378 177.584 0.311 0.000 1.040 261 A CA -0.832 51.380 52.037 0.292 0.000 0.707 261 A CB 0.883 20.069 19.000 0.310 0.000 1.235 261 A HN 0.683 nan 8.150 nan 0.000 0.418 262 L N 2.261 123.625 121.223 0.234 0.000 2.386 262 L HA 0.533 4.872 4.340 -0.000 0.000 0.271 262 L C -0.943 175.966 176.870 0.064 0.000 0.993 262 L CA -0.951 53.942 54.840 0.089 0.000 0.819 262 L CB 2.069 44.178 42.059 0.085 0.000 1.294 262 L HN 0.670 nan 8.230 nan 0.000 0.414 263 L N 4.316 125.449 121.223 -0.151 0.000 2.261 263 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 263 L C -0.586 176.251 176.870 -0.055 0.000 1.059 263 L CA 0.021 54.803 54.840 -0.097 0.000 0.816 263 L CB 1.250 43.118 42.059 -0.319 0.000 1.191 263 L HN 0.305 nan 8.230 nan 0.000 0.431 264 V N 7.778 127.691 119.914 -0.003 0.000 2.276 264 V HA 0.428 4.548 4.120 -0.000 0.000 0.268 264 V C -1.975 174.126 176.094 0.012 0.000 1.032 264 V CA -0.977 61.324 62.300 0.003 0.000 0.810 264 V CB 0.565 32.395 31.823 0.011 0.000 1.060 264 V HN 0.711 nan 8.190 nan 0.000 0.446 265 P HA 0.426 nan 4.420 nan 0.000 0.281 265 P C 0.746 178.056 177.300 0.017 0.000 1.281 265 P CA 0.186 63.294 63.100 0.013 0.000 0.811 265 P CB 1.527 33.231 31.700 0.007 0.000 1.154 266 G N -0.156 108.657 108.800 0.021 0.000 2.179 266 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 266 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 266 G C 0.833 175.750 174.900 0.029 0.000 1.010 266 G CA 0.431 45.545 45.100 0.024 0.000 0.736 266 G HN 0.465 nan 8.290 nan 0.000 0.513 267 L N -0.298 120.945 121.223 0.033 0.000 2.042 267 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 267 L C 0.588 177.481 176.870 0.038 0.000 1.076 267 L CA 2.233 57.096 54.840 0.038 0.000 0.749 267 L CB -1.121 40.963 42.059 0.042 0.000 0.893 267 L HN 0.238 nan 8.230 nan 0.000 0.432 268 P HA -0.150 nan 4.420 nan 0.000 0.215 268 P C 1.517 178.841 177.300 0.040 0.000 1.153 268 P CA 1.775 64.900 63.100 0.041 0.000 0.853 268 P CB -0.186 31.541 31.700 0.045 0.000 0.788 269 G N -1.034 107.789 108.800 0.038 0.000 2.443 269 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 269 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 269 G C 1.446 176.366 174.900 0.034 0.000 1.131 269 G CA 0.388 45.511 45.100 0.038 0.000 0.775 269 G HN 0.243 nan 8.290 nan 0.000 0.547 270 I N 0.450 121.039 120.570 0.032 0.000 2.429 270 I HA -0.029 4.141 4.170 -0.000 0.000 0.247 270 I C 2.629 178.766 176.117 0.033 0.000 1.099 270 I CA 0.842 62.161 61.300 0.030 0.000 1.422 270 I CB 0.113 38.132 38.000 0.031 0.000 1.112 270 I HN 0.133 nan 8.210 nan 0.000 0.430 271 V N -2.069 117.866 119.914 0.036 0.000 3.590 271 V HA 0.453 4.572 4.120 -0.000 0.000 0.265 271 V C 0.905 177.019 176.094 0.033 0.000 1.239 271 V CA 0.563 62.883 62.300 0.034 0.000 1.117 271 V CB 0.125 31.969 31.823 0.035 0.000 0.818 271 V HN 0.253 nan 8.190 nan 0.000 0.451 272 A N 0.848 123.689 122.820 0.035 0.000 3.464 272 A HA 0.592 4.912 4.320 -0.000 0.000 0.243 272 A C -1.614 175.993 177.584 0.038 0.000 1.100 272 A CA -0.137 51.920 52.037 0.034 0.000 0.957 272 A CB 0.156 19.175 19.000 0.031 0.000 1.340 272 A HN 0.309 nan 8.150 nan 0.000 0.645 273 P HA -0.151 nan 4.420 nan 0.000 0.225 273 P C 1.230 178.562 177.300 0.053 0.000 1.148 273 P CA 1.002 64.134 63.100 0.053 0.000 0.779 273 P CB 0.324 32.064 31.700 0.066 0.000 0.780 274 K N -0.214 120.215 120.400 0.048 0.000 2.062 274 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 274 K C 1.894 178.508 176.600 0.022 0.000 1.051 274 K CA 1.481 57.793 56.287 0.042 0.000 0.941 274 K CB -0.297 32.227 32.500 0.040 0.000 0.719 274 K HN -0.023 nan 8.250 nan 0.000 0.440 275 T N 0.755 115.320 114.554 0.018 0.000 2.777 275 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 275 T C 1.826 176.526 174.700 -0.001 0.000 1.040 275 T CA 1.188 63.289 62.100 0.002 0.000 1.141 275 T CB -0.198 68.676 68.868 0.009 0.000 0.868 275 T HN 0.357 nan 8.240 nan 0.000 0.444 276 A N 1.356 124.187 122.820 0.018 0.000 1.933 276 A HA 0.115 4.434 4.320 -0.000 0.000 0.218 276 A C 2.588 180.180 177.584 0.013 0.000 1.175 276 A CA 1.825 53.876 52.037 0.024 0.000 0.628 276 A CB -1.266 17.757 19.000 0.038 0.000 0.814 276 A HN 0.510 nan 8.150 nan 0.000 0.444 277 G N -0.755 108.055 108.800 0.017 0.000 2.394 277 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.215 277 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.215 277 G C 1.761 176.649 174.900 -0.021 0.000 1.165 277 G CA 0.774 45.880 45.100 0.010 0.000 0.784 277 G HN 0.548 nan 8.290 nan 0.000 0.535 278 R N -0.180 120.303 120.500 -0.029 0.000 2.081 278 R HA 0.067 4.407 4.340 -0.000 0.000 0.235 278 R C 2.544 178.783 176.300 -0.101 0.000 1.131 278 R CA 0.989 57.053 56.100 -0.059 0.000 0.960 278 R CB -0.360 29.907 30.300 -0.055 0.000 0.856 278 R HN 0.373 nan 8.270 nan 0.000 0.436 279 I N 0.731 121.239 120.570 -0.103 0.000 2.226 279 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 279 I C 2.109 178.171 176.117 -0.090 0.000 1.100 279 I CA 1.371 62.584 61.300 -0.145 0.000 1.374 279 I CB -0.220 37.732 38.000 -0.081 0.000 1.057 279 I HN 0.144 nan 8.210 nan 0.000 0.413 280 L N 0.269 121.461 121.223 -0.052 0.000 2.056 280 L HA -0.169 4.170 4.340 -0.000 0.000 0.207 280 L C 2.822 179.635 176.870 -0.095 0.000 1.078 280 L CA 1.244 56.056 54.840 -0.048 0.000 0.749 280 L CB -0.719 41.326 42.059 -0.023 0.000 0.901 280 L HN 0.230 nan 8.230 nan 0.000 0.433 281 A N -0.070 122.687 122.820 -0.105 0.000 1.902 281 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 281 A C 1.908 179.375 177.584 -0.195 0.000 1.181 281 A CA 1.936 53.886 52.037 -0.146 0.000 0.623 281 A CB -0.493 18.436 19.000 -0.119 0.000 0.818 281 A HN 0.342 nan 8.150 nan 0.000 0.443 282 D N -0.383 119.915 120.400 -0.169 0.000 2.144 282 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 282 D C 2.010 178.217 176.300 -0.154 0.000 0.984 282 D CA 1.361 55.255 54.000 -0.176 0.000 0.834 282 D CB -0.351 40.354 40.800 -0.159 0.000 0.955 282 D HN 0.228 nan 8.370 nan 0.000 0.465 283 V N 0.702 120.546 119.914 -0.117 0.000 2.407 283 V HA -0.126 3.993 4.120 -0.000 0.000 0.245 283 V C 2.594 178.610 176.094 -0.130 0.000 1.041 283 V CA 0.793 63.047 62.300 -0.077 0.000 1.040 283 V CB -0.313 31.498 31.823 -0.020 0.000 0.671 283 V HN 0.172 nan 8.190 nan 0.000 0.455 284 L N 0.527 121.635 121.223 -0.191 0.000 2.042 284 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 284 L C 2.576 179.280 176.870 -0.277 0.000 1.076 284 L CA 1.904 56.567 54.840 -0.296 0.000 0.749 284 L CB -0.648 41.217 42.059 -0.324 0.000 0.893 284 L HN 0.460 nan 8.230 nan 0.000 0.432 285 V N -3.062 116.674 119.914 -0.298 0.000 2.515 285 V HA -0.232 3.887 4.120 -0.000 0.000 0.250 285 V C 2.289 178.258 176.094 -0.208 0.000 1.058 285 V CA 1.477 63.562 62.300 -0.358 0.000 1.064 285 V CB -0.695 30.664 31.823 -0.774 0.000 0.675 285 V HN 0.392 nan 8.190 nan 0.000 0.461 286 K N 0.487 120.795 120.400 -0.154 0.000 2.025 286 K HA 0.098 4.418 4.320 -0.000 0.000 0.207 286 K C 2.236 178.819 176.600 -0.028 0.000 1.049 286 K CA 1.720 57.969 56.287 -0.063 0.000 0.933 286 K CB -0.375 32.102 32.500 -0.037 0.000 0.714 286 K HN 0.425 nan 8.250 nan 0.000 0.438 287 L N 0.929 122.129 121.223 -0.038 0.000 2.093 287 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 287 L C 2.236 179.134 176.870 0.047 0.000 1.085 287 L CA 0.968 55.826 54.840 0.030 0.000 0.755 287 L CB -0.371 41.730 42.059 0.070 0.000 0.904 287 L HN 0.175 nan 8.230 nan 0.000 0.435 288 L N -0.424 120.776 121.223 -0.037 0.000 2.362 288 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 288 L C 2.425 179.316 176.870 0.036 0.000 1.134 288 L CA 0.658 55.499 54.840 0.002 0.000 0.807 288 L CB -0.436 41.580 42.059 -0.072 0.000 0.927 288 L HN 0.218 nan 8.230 nan 0.000 0.447 289 A N -1.081 121.754 122.820 0.024 0.000 2.267 289 A HA 0.077 4.397 4.320 -0.000 0.000 0.213 289 A C 0.725 178.335 177.584 0.042 0.000 1.192 289 A CA -0.153 51.909 52.037 0.042 0.000 0.851 289 A CB -0.070 18.960 19.000 0.050 0.000 0.881 289 A HN 0.279 nan 8.150 nan 0.000 0.494 290 E N 1.378 121.605 120.200 0.045 0.000 2.338 290 E HA 0.337 4.686 4.350 -0.000 0.000 0.272 290 E C -1.954 174.669 176.600 0.039 0.000 1.029 290 E CA -1.607 54.819 56.400 0.043 0.000 0.872 290 E CB 0.323 30.053 29.700 0.051 0.000 1.015 290 E HN 0.284 nan 8.360 nan 0.000 0.417 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.105 63.100 0.008 0.000 0.800 291 P CB 0.000 31.702 31.700 0.003 0.000 0.726