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 2ds1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EHVHQDLKTF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 E N 1.618 121.812 120.200 -0.012 0.000 2.130 2 E HA -0.203 4.171 4.350 0.040 0.000 0.196 2 E C 0.639 177.207 176.600 -0.054 0.000 0.998 2 E CA 1.461 57.846 56.400 -0.026 0.000 0.806 2 E CB 0.120 29.803 29.700 -0.028 0.000 0.738 2 E HN 0.590 nan 8.360 nan 0.000 0.459 3 N N -0.152 118.503 118.700 -0.075 0.000 2.571 3 N HA -0.006 4.758 4.740 0.040 0.000 0.189 3 N C -0.348 174.816 175.510 -0.577 0.000 1.154 3 N CA 0.707 53.576 53.050 -0.300 0.000 0.907 3 N CB 0.194 38.454 38.487 -0.378 0.000 0.977 3 N HN 0.016 nan 8.380 nan 0.000 0.449 4 F N 0.086 119.982 119.950 -0.091 0.000 2.593 4 F HA 0.327 4.878 4.527 0.040 0.000 0.320 4 F C -0.111 175.631 175.800 -0.096 0.000 1.060 4 F CA -1.146 56.801 58.000 -0.088 0.000 0.940 4 F CB 1.506 40.445 39.000 -0.101 0.000 1.268 4 F HN -0.171 nan 8.300 nan 0.000 0.475 5 Q N 1.014 120.877 119.800 0.105 0.000 2.290 5 Q HA 0.476 4.839 4.340 0.040 0.000 0.269 5 Q C -1.648 174.355 176.000 0.005 0.000 1.016 5 Q CA -1.146 54.666 55.803 0.015 0.000 0.754 5 Q CB 2.011 30.740 28.738 -0.015 0.000 1.247 5 Q HN 0.496 nan 8.270 nan 0.000 0.451 6 K N 1.783 122.143 120.400 -0.066 0.000 2.412 6 K HA 0.079 4.423 4.320 0.040 0.000 0.281 6 K C 0.196 176.763 176.600 -0.054 0.000 1.027 6 K CA -0.156 56.066 56.287 -0.108 0.000 0.989 6 K CB 1.267 33.569 32.500 -0.330 0.000 0.935 6 K HN 0.476 nan 8.250 nan 0.000 0.475 7 V N 2.054 121.962 119.914 -0.009 0.000 2.672 7 V HA -0.064 4.080 4.120 0.040 0.000 0.242 7 V C 0.331 176.442 176.094 0.027 0.000 1.059 7 V CA 1.076 63.375 62.300 -0.002 0.000 1.081 7 V CB -0.318 31.495 31.823 -0.016 0.000 0.752 7 V HN 1.010 nan 8.190 nan 0.000 0.472 8 E N -0.661 119.589 120.200 0.084 0.000 2.392 8 E HA 0.243 4.617 4.350 0.040 0.000 0.281 8 E C -1.000 175.772 176.600 0.288 0.000 1.088 8 E CA -0.852 55.633 56.400 0.142 0.000 0.850 8 E CB 1.240 30.989 29.700 0.083 0.000 1.267 8 E HN 0.042 nan 8.360 nan 0.000 0.438 9 K N 2.857 123.437 120.400 0.300 0.000 2.292 9 K HA 0.232 4.576 4.320 0.040 0.000 0.290 9 K C 0.843 177.467 176.600 0.040 0.000 1.083 9 K CA -0.299 56.087 56.287 0.165 0.000 0.918 9 K CB 0.172 32.742 32.500 0.117 0.000 1.089 9 K HN 0.643 nan 8.250 nan 0.000 0.473 10 I N 0.437 121.015 120.570 0.013 0.000 3.728 10 I HA 0.317 4.511 4.170 0.040 0.000 0.307 10 I C 0.617 176.724 176.117 -0.017 0.000 1.276 10 I CA -0.265 61.048 61.300 0.022 0.000 1.285 10 I CB 0.322 38.365 38.000 0.071 0.000 1.038 10 I HN 0.592 nan 8.210 nan 0.000 0.445 11 G N 0.976 109.735 108.800 -0.068 0.000 2.342 11 G HA2 0.403 4.387 3.960 0.040 0.000 0.297 11 G HA3 0.403 4.387 3.960 0.040 0.000 0.297 11 G C -1.800 173.055 174.900 -0.075 0.000 1.313 11 G CA -0.670 44.394 45.100 -0.061 0.000 0.830 11 G HN 0.223 nan 8.290 nan 0.000 0.506 12 E N 0.026 120.209 120.200 -0.029 0.000 2.460 12 E HA 0.466 4.840 4.350 0.040 0.000 0.249 12 E C 0.556 177.185 176.600 0.047 0.000 0.962 12 E CA -0.644 55.795 56.400 0.064 0.000 0.787 12 E CB 1.672 31.436 29.700 0.107 0.000 1.341 12 E HN 0.768 nan 8.360 nan 0.000 0.407 13 G N 0.972 109.756 108.800 -0.027 0.000 2.529 13 G HA2 -0.037 3.947 3.960 0.040 0.000 0.277 13 G HA3 -0.037 3.947 3.960 0.040 0.000 0.277 13 G C 0.884 175.711 174.900 -0.122 0.000 1.383 13 G CA -0.071 44.973 45.100 -0.094 0.000 1.050 13 G HN 0.349 nan 8.290 nan 0.000 0.526 14 T N -0.628 113.719 114.554 -0.345 0.000 2.857 14 T HA -0.067 4.307 4.350 0.040 0.000 0.266 14 T C 1.908 176.306 174.700 -0.503 0.000 1.048 14 T CA 1.629 63.425 62.100 -0.506 0.000 1.139 14 T CB -0.252 68.074 68.868 -0.903 0.000 0.874 14 T HN 0.465 nan 8.240 nan 0.000 0.455 15 Y N 1.033 121.264 120.300 -0.115 0.000 2.503 15 Y HA 0.516 5.092 4.550 0.043 0.000 0.278 15 Y C 1.504 177.122 175.900 -0.471 0.000 1.111 15 Y CA -0.431 57.518 58.100 -0.250 0.000 1.270 15 Y CB 0.138 38.406 38.460 -0.320 0.000 1.063 15 Y HN 0.311 nan 8.280 nan 0.000 0.548 16 G N -1.056 107.418 108.800 -0.542 0.000 2.430 16 G HA2 0.412 4.396 3.960 0.040 0.000 0.300 16 G HA3 0.412 4.396 3.960 0.040 0.000 0.300 16 G C -1.700 172.717 174.900 -0.805 0.000 1.330 16 G CA -0.878 43.614 45.100 -1.014 0.000 0.813 16 G HN -0.178 nan 8.290 nan 0.000 0.487 17 V N -0.468 119.063 119.914 -0.639 0.000 2.924 17 V HA 0.495 4.639 4.120 0.040 0.000 0.305 17 V C 0.297 176.189 176.094 -0.338 0.000 1.073 17 V CA -0.401 61.696 62.300 -0.339 0.000 1.098 17 V CB 1.330 32.962 31.823 -0.317 0.000 1.000 17 V HN 0.591 nan 8.190 nan 0.000 0.484 18 V N 3.836 123.528 119.914 -0.371 0.000 2.487 18 V HA 0.488 4.632 4.120 0.040 0.000 0.298 18 V C -1.052 174.851 176.094 -0.318 0.000 1.028 18 V CA -0.601 61.562 62.300 -0.229 0.000 0.860 18 V CB 1.386 33.147 31.823 -0.104 0.000 0.991 18 V HN 0.725 nan 8.190 nan 0.000 0.427 19 Y N 2.435 122.757 120.300 0.036 0.000 2.509 19 Y HA 0.538 5.114 4.550 0.042 0.000 0.341 19 Y C 0.249 176.165 175.900 0.027 0.000 1.038 19 Y CA -1.003 57.113 58.100 0.028 0.000 1.089 19 Y CB 1.761 40.229 38.460 0.014 0.000 1.241 19 Y HN 0.487 nan 8.280 nan 0.000 0.468 20 K N 1.830 122.342 120.400 0.187 0.000 2.201 20 K HA 0.825 5.169 4.320 0.040 0.000 0.278 20 K C -1.147 175.485 176.600 0.054 0.000 1.027 20 K CA -0.249 56.066 56.287 0.046 0.000 0.909 20 K CB 0.578 33.032 32.500 -0.077 0.000 1.062 20 K HN 0.829 nan 8.250 nan 0.000 0.465 21 A N 3.818 126.662 122.820 0.041 0.000 2.594 21 A HA 0.542 4.886 4.320 0.040 0.000 0.291 21 A C -1.520 176.127 177.584 0.104 0.000 1.105 21 A CA -0.920 51.163 52.037 0.076 0.000 0.694 21 A CB 1.505 20.573 19.000 0.114 0.000 1.291 21 A HN 0.811 nan 8.150 nan 0.000 0.410 22 R N 1.194 121.759 120.500 0.109 0.000 2.445 22 R HA 0.321 4.685 4.340 0.040 0.000 0.308 22 R C -1.035 175.293 176.300 0.047 0.000 0.961 22 R CA -0.652 55.490 56.100 0.070 0.000 0.862 22 R CB 0.945 31.247 30.300 0.005 0.000 1.144 22 R HN 0.780 nan 8.270 nan 0.000 0.447 23 N N 3.511 122.198 118.700 -0.022 0.000 2.420 23 N HA 0.009 4.773 4.740 0.040 0.000 0.262 23 N C 0.068 175.428 175.510 -0.250 0.000 1.144 23 N CA 0.316 53.174 53.050 -0.321 0.000 0.952 23 N CB 1.129 39.488 38.487 -0.212 0.000 1.081 23 N HN 0.615 nan 8.380 nan 0.000 0.480 24 K N 2.989 123.207 120.400 -0.303 0.000 2.280 24 K HA -0.047 4.297 4.320 0.040 0.000 0.202 24 K C 1.435 177.939 176.600 -0.161 0.000 1.047 24 K CA 0.931 57.107 56.287 -0.186 0.000 0.942 24 K CB 0.264 32.662 32.500 -0.170 0.000 0.739 24 K HN 0.510 nan 8.250 nan 0.000 0.457 25 L N 0.144 121.244 121.223 -0.204 0.000 2.013 25 L HA -0.118 4.246 4.340 0.040 0.000 0.204 25 L C 2.608 179.418 176.870 -0.101 0.000 1.081 25 L CA 1.656 56.410 54.840 -0.144 0.000 0.751 25 L CB -0.986 40.978 42.059 -0.158 0.000 0.901 25 L HN 0.241 nan 8.230 nan 0.000 0.440 26 T N -2.830 111.664 114.554 -0.099 0.000 3.113 26 T HA 0.153 4.527 4.350 0.040 0.000 0.256 26 T C 1.476 176.150 174.700 -0.042 0.000 1.131 26 T CA 0.456 62.523 62.100 -0.055 0.000 1.074 26 T CB 0.135 68.983 68.868 -0.034 0.000 0.944 26 T HN 0.590 nan 8.240 nan 0.000 0.516 27 G N 1.044 109.809 108.800 -0.058 0.000 2.175 27 G HA2 -0.298 3.686 3.960 0.040 0.000 0.265 27 G HA3 -0.298 3.686 3.960 0.040 0.000 0.265 27 G C -0.097 174.794 174.900 -0.015 0.000 0.979 27 G CA 0.418 45.495 45.100 -0.039 0.000 0.663 27 G HN 0.836 nan 8.290 nan 0.000 0.533 28 E N 0.442 120.640 120.200 -0.003 0.000 2.331 28 E HA 0.512 4.886 4.350 0.040 0.000 0.272 28 E C 0.863 177.492 176.600 0.048 0.000 1.036 28 E CA -0.066 56.351 56.400 0.029 0.000 0.864 28 E CB 1.257 30.985 29.700 0.046 0.000 1.035 28 E HN 0.943 nan 8.360 nan 0.000 0.408 29 V N 2.413 122.351 119.914 0.039 0.000 2.607 29 V HA 0.713 4.857 4.120 0.040 0.000 0.289 29 V C 0.039 176.172 176.094 0.065 0.000 1.053 29 V CA -0.612 61.695 62.300 0.012 0.000 0.996 29 V CB 1.181 32.960 31.823 -0.074 0.000 0.995 29 V HN 0.498 nan 8.190 nan 0.000 0.476 30 V N 2.530 122.490 119.914 0.078 0.000 3.202 30 V HA 0.893 5.037 4.120 0.040 0.000 0.306 30 V C -0.289 175.894 176.094 0.149 0.000 1.283 30 V CA -0.156 62.235 62.300 0.153 0.000 1.065 30 V CB 2.523 34.459 31.823 0.190 0.000 1.079 30 V HN 1.505 nan 8.190 nan 0.000 0.448 31 A N 3.362 126.309 122.820 0.212 0.000 2.256 31 A HA 0.735 5.078 4.320 0.040 0.000 0.317 31 A C -1.047 176.642 177.584 0.176 0.000 1.318 31 A CA -0.363 51.804 52.037 0.216 0.000 0.894 31 A CB 0.631 19.768 19.000 0.229 0.000 1.165 31 A HN 0.664 nan 8.150 nan 0.000 0.525 32 L N 2.810 124.102 121.223 0.115 0.000 2.272 32 L HA 0.473 4.837 4.340 0.040 0.000 0.289 32 L C -0.074 176.881 176.870 0.142 0.000 1.032 32 L CA -0.019 54.853 54.840 0.054 0.000 0.810 32 L CB 1.186 43.213 42.059 -0.053 0.000 1.205 32 L HN 0.815 nan 8.230 nan 0.000 0.422 33 K N 5.013 125.514 120.400 0.167 0.000 2.274 33 K HA 0.398 4.742 4.320 0.040 0.000 0.262 33 K C -0.762 175.904 176.600 0.110 0.000 0.961 33 K CA -0.636 55.733 56.287 0.138 0.000 0.833 33 K CB 1.342 33.973 32.500 0.219 0.000 1.102 33 K HN 0.509 nan 8.250 nan 0.000 0.436 34 K N 4.669 125.090 120.400 0.035 0.000 2.183 34 K HA 0.357 4.700 4.320 0.040 0.000 0.274 34 K C -0.154 176.321 176.600 -0.209 0.000 1.009 34 K CA -0.763 55.491 56.287 -0.056 0.000 0.888 34 K CB 0.967 33.470 32.500 0.005 0.000 1.078 34 K HN 0.394 nan 8.250 nan 0.000 0.459 45 P HA 0.142 nan 4.420 nan 0.000 0.266 45 P C 1.252 178.547 177.300 -0.009 0.000 1.195 45 P CA 0.466 63.571 63.100 0.008 0.000 0.768 45 P CB 1.273 32.980 31.700 0.012 0.000 0.838 46 S N 1.608 117.310 115.700 0.003 0.000 2.383 46 S HA -0.211 4.283 4.470 0.040 0.000 0.229 46 S C 1.762 176.347 174.600 -0.025 0.000 1.030 46 S CA 1.814 60.013 58.200 -0.001 0.000 1.002 46 S CB -1.755 61.452 63.200 0.011 0.000 0.829 46 S HN 0.712 nan 8.310 nan 0.000 0.467 47 T N 0.772 115.308 114.554 -0.030 0.000 2.684 47 T HA 0.043 4.417 4.350 0.040 0.000 0.267 47 T C 2.046 176.691 174.700 -0.091 0.000 1.036 47 T CA 1.314 63.384 62.100 -0.050 0.000 1.148 47 T CB -1.090 67.753 68.868 -0.042 0.000 0.863 47 T HN 0.616 nan 8.240 nan 0.000 0.436 48 A N 1.665 124.424 122.820 -0.101 0.000 1.933 48 A HA 0.082 4.426 4.320 0.040 0.000 0.218 48 A C 2.428 179.913 177.584 -0.165 0.000 1.175 48 A CA 1.244 53.169 52.037 -0.187 0.000 0.628 48 A CB -0.707 18.257 19.000 -0.060 0.000 0.814 48 A HN 0.480 nan 8.150 nan 0.000 0.444 49 I N -0.517 119.988 120.570 -0.108 0.000 2.179 49 I HA -0.188 4.006 4.170 0.040 0.000 0.242 49 I C 2.563 178.637 176.117 -0.071 0.000 1.088 49 I CA 1.597 62.839 61.300 -0.097 0.000 1.357 49 I CB -1.213 36.740 38.000 -0.078 0.000 1.051 49 I HN 0.265 nan 8.210 nan 0.000 0.409 50 R N 0.649 121.112 120.500 -0.061 0.000 2.081 50 R HA -0.135 4.229 4.340 0.040 0.000 0.235 50 R C 2.233 178.494 176.300 -0.065 0.000 1.131 50 R CA 0.995 57.067 56.100 -0.048 0.000 0.960 50 R CB -0.143 30.135 30.300 -0.037 0.000 0.856 50 R HN 0.327 nan 8.270 nan 0.000 0.436 51 E N 0.294 120.432 120.200 -0.104 0.000 2.031 51 E HA -0.175 4.199 4.350 0.040 0.000 0.193 51 E C 1.992 178.519 176.600 -0.123 0.000 0.994 51 E CA 1.026 57.350 56.400 -0.127 0.000 0.800 51 E CB -0.195 29.380 29.700 -0.208 0.000 0.752 51 E HN 0.246 nan 8.360 nan 0.000 0.447 52 I N 1.362 121.842 120.570 -0.150 0.000 2.208 52 I HA -0.206 3.988 4.170 0.040 0.000 0.245 52 I C 2.281 178.365 176.117 -0.055 0.000 1.097 52 I CA 1.066 62.305 61.300 -0.102 0.000 1.363 52 I CB -1.296 36.659 38.000 -0.076 0.000 1.051 52 I HN -0.044 nan 8.210 nan 0.000 0.413 53 S N 0.906 116.578 115.700 -0.048 0.000 2.399 53 S HA -0.130 4.364 4.470 0.040 0.000 0.231 53 S C 1.963 176.550 174.600 -0.021 0.000 1.022 53 S CA 0.929 59.112 58.200 -0.028 0.000 0.983 53 S CB -0.279 62.910 63.200 -0.019 0.000 0.803 53 S HN 0.241 nan 8.310 nan 0.000 0.480 54 L N 1.375 122.583 121.223 -0.024 0.000 2.131 54 L HA 0.004 4.368 4.340 0.040 0.000 0.210 54 L C 1.973 178.840 176.870 -0.006 0.000 1.092 54 L CA 1.319 56.150 54.840 -0.014 0.000 0.759 54 L CB -0.799 41.251 42.059 -0.015 0.000 0.903 54 L HN 0.315 nan 8.230 nan 0.000 0.435 55 L N -1.116 120.107 121.223 -0.000 0.000 2.275 55 L HA -0.203 4.161 4.340 0.040 0.000 0.215 55 L C 2.177 179.061 176.870 0.024 0.000 1.119 55 L CA 0.888 55.746 54.840 0.030 0.000 0.790 55 L CB -0.464 41.628 42.059 0.056 0.000 0.919 55 L HN 0.232 nan 8.230 nan 0.000 0.443 56 K N -0.232 120.166 120.400 -0.002 0.000 2.442 56 K HA -0.144 4.200 4.320 0.040 0.000 0.198 56 K C 1.529 178.130 176.600 0.001 0.000 1.042 56 K CA 0.734 57.015 56.287 -0.010 0.000 0.958 56 K CB 0.106 32.593 32.500 -0.021 0.000 0.766 56 K HN 0.100 nan 8.250 nan 0.000 0.474 57 E N 0.047 120.249 120.200 0.004 0.000 2.473 57 E HA 0.042 4.415 4.350 0.040 0.000 0.204 57 E C -0.306 176.302 176.600 0.013 0.000 0.994 57 E CA 0.144 56.547 56.400 0.004 0.000 0.945 57 E CB 0.480 30.180 29.700 -0.001 0.000 0.990 57 E HN 0.094 nan 8.360 nan 0.000 0.493 58 L N 1.149 122.387 121.223 0.024 0.000 2.389 58 L HA 0.490 4.854 4.340 0.040 0.000 0.265 58 L C -0.818 176.146 176.870 0.157 0.000 1.167 58 L CA 0.054 54.962 54.840 0.112 0.000 1.045 58 L CB -0.970 41.103 42.059 0.024 0.000 1.351 58 L HN -0.122 nan 8.230 nan 0.000 0.419 59 N N 2.145 120.879 118.700 0.057 0.000 2.430 59 N HA 0.618 5.382 4.740 0.040 0.000 0.292 59 N C -0.894 174.382 175.510 -0.390 0.000 1.051 59 N CA -0.469 52.524 53.050 -0.096 0.000 0.917 59 N CB 1.352 39.793 38.487 -0.076 0.000 1.164 59 N HN 0.621 nan 8.380 nan 0.000 0.484 60 H N 0.707 119.496 119.070 -0.469 0.000 3.079 60 H HA 0.244 4.824 4.556 0.039 0.000 0.356 60 H C -2.323 172.819 175.328 -0.310 0.000 1.221 60 H CA -1.468 54.216 56.048 -0.606 0.000 1.185 60 H CB 1.849 31.080 29.762 -0.886 0.000 1.882 60 H HN 0.316 nan 8.280 nan 0.000 0.543 61 P HA -0.082 nan 4.420 nan 0.000 0.218 61 P C -0.168 177.088 177.300 -0.072 0.000 1.148 61 P CA 1.411 64.349 63.100 -0.270 0.000 0.822 61 P CB 0.192 31.686 31.700 -0.342 0.000 0.784 62 N N -1.124 117.653 118.700 0.128 0.000 2.295 62 N HA 0.200 4.964 4.740 0.040 0.000 0.221 62 N C -0.204 175.332 175.510 0.044 0.000 1.129 62 N CA 0.028 53.136 53.050 0.097 0.000 0.836 62 N CB 0.024 38.570 38.487 0.097 0.000 1.040 62 N HN 0.154 nan 8.380 nan 0.000 0.494 63 I N 0.700 121.290 120.570 0.033 0.000 2.466 63 I HA 0.236 4.430 4.170 0.040 0.000 0.289 63 I C -0.285 175.860 176.117 0.047 0.000 1.026 63 I CA -1.190 60.122 61.300 0.020 0.000 1.078 63 I CB 2.197 40.179 38.000 -0.031 0.000 1.249 63 I HN -0.235 nan 8.210 nan 0.000 0.429 64 V N 6.111 126.067 119.914 0.070 0.000 2.509 64 V HA -0.054 4.090 4.120 0.040 0.000 0.297 64 V C 0.705 176.913 176.094 0.189 0.000 1.014 64 V CA 0.008 62.358 62.300 0.084 0.000 1.127 64 V CB 0.206 32.036 31.823 0.011 0.000 0.925 64 V HN 0.676 nan 8.190 nan 0.000 0.480 65 K N 4.389 124.888 120.400 0.165 0.000 2.416 65 K HA 0.192 4.536 4.320 0.040 0.000 0.283 65 K C -0.472 176.276 176.600 0.246 0.000 1.037 65 K CA -0.673 55.712 56.287 0.163 0.000 0.995 65 K CB 0.513 33.061 32.500 0.081 0.000 0.938 65 K HN 0.519 nan 8.250 nan 0.000 0.475 66 L N 6.753 128.058 121.223 0.137 0.000 2.295 66 L HA 0.112 4.476 4.340 0.040 0.000 0.288 66 L C 0.199 176.996 176.870 -0.122 0.000 1.079 66 L CA 0.024 54.770 54.840 -0.156 0.000 0.830 66 L CB 0.577 42.519 42.059 -0.195 0.000 1.200 66 L HN 0.781 nan 8.230 nan 0.000 0.438 67 L N 3.394 124.545 121.223 -0.120 0.000 2.023 67 L HA 0.173 4.537 4.340 0.040 0.000 0.205 67 L C 0.531 177.371 176.870 -0.050 0.000 1.073 67 L CA 1.237 56.052 54.840 -0.042 0.000 0.745 67 L CB -0.515 41.555 42.059 0.018 0.000 0.900 67 L HN 0.627 nan 8.230 nan 0.000 0.435 68 D N -2.397 117.949 120.400 -0.091 0.000 2.583 68 D HA 0.464 5.128 4.640 0.040 0.000 0.248 68 D C -1.285 174.960 176.300 -0.091 0.000 1.209 68 D CA -0.292 53.679 54.000 -0.047 0.000 0.848 68 D CB 3.096 43.920 40.800 0.040 0.000 1.431 68 D HN -0.367 nan 8.370 nan 0.000 0.436 69 V N 1.665 121.559 119.914 -0.033 0.000 2.409 69 V HA 0.390 4.534 4.120 0.040 0.000 0.290 69 V C -0.101 176.030 176.094 0.060 0.000 1.017 69 V CA -0.576 61.715 62.300 -0.015 0.000 0.841 69 V CB 1.471 33.283 31.823 -0.019 0.000 1.003 69 V HN 0.391 nan 8.190 nan 0.000 0.426 70 I N 4.668 125.302 120.570 0.107 0.000 2.337 70 I HA 0.333 4.527 4.170 0.040 0.000 0.285 70 I C 0.120 176.392 176.117 0.258 0.000 1.041 70 I CA -0.215 61.195 61.300 0.183 0.000 1.199 70 I CB 0.526 38.648 38.000 0.202 0.000 1.370 70 I HN 0.672 nan 8.210 nan 0.000 0.470 71 H N 5.746 124.867 119.070 0.085 0.000 2.746 71 H HA 0.328 4.908 4.556 0.040 0.000 0.269 71 H C -0.790 174.580 175.328 0.071 0.000 1.248 71 H CA -0.193 55.888 56.048 0.055 0.000 1.258 71 H CB 0.804 30.583 29.762 0.028 0.000 1.441 71 H HN 0.486 nan 8.280 nan 0.000 0.508 72 T N 3.474 118.123 114.554 0.157 0.000 2.893 72 T HA 0.118 4.492 4.350 0.040 0.000 0.293 72 T C -0.343 174.398 174.700 0.069 0.000 1.027 72 T CA -0.539 61.596 62.100 0.060 0.000 0.988 72 T CB 1.135 70.076 68.868 0.122 0.000 1.043 72 T HN 0.789 nan 8.240 nan 0.000 0.461 73 E N 2.782 122.983 120.200 0.001 0.000 2.228 73 E HA -0.229 4.145 4.350 0.040 0.000 0.213 73 E C 0.157 176.774 176.600 0.028 0.000 1.282 73 E CA 1.181 57.592 56.400 0.017 0.000 0.707 73 E CB -2.095 27.637 29.700 0.053 0.000 1.150 73 E HN 0.848 nan 8.360 nan 0.000 0.362 74 N N -0.381 118.324 118.700 0.009 0.000 2.714 74 N HA -0.260 4.504 4.740 0.040 0.000 0.252 74 N C -0.741 174.809 175.510 0.068 0.000 1.014 74 N CA 1.011 54.106 53.050 0.075 0.000 0.735 74 N CB -0.104 38.411 38.487 0.046 0.000 0.924 74 N HN 0.139 nan 8.380 nan 0.000 0.540 75 K N 0.502 120.952 120.400 0.084 0.000 2.512 75 K HA 0.537 4.881 4.320 0.040 0.000 0.263 75 K C -0.649 175.861 176.600 -0.150 0.000 0.966 75 K CA -0.530 55.692 56.287 -0.109 0.000 0.851 75 K CB 2.099 34.490 32.500 -0.183 0.000 1.395 75 K HN 0.029 nan 8.250 nan 0.000 0.440 76 L N 2.558 123.534 121.223 -0.412 0.000 2.376 76 L HA 0.457 4.821 4.340 0.040 0.000 0.275 76 L C -1.469 175.108 176.870 -0.487 0.000 0.987 76 L CA -0.867 53.778 54.840 -0.325 0.000 0.828 76 L CB 1.012 42.925 42.059 -0.243 0.000 1.249 76 L HN 0.530 nan 8.230 nan 0.000 0.409 77 Y N 4.269 124.555 120.300 -0.023 0.000 2.350 77 Y HA 0.507 5.080 4.550 0.039 0.000 0.338 77 Y C -0.294 175.559 175.900 -0.079 0.000 0.961 77 Y CA -0.664 57.403 58.100 -0.055 0.000 1.100 77 Y CB 1.846 40.260 38.460 -0.076 0.000 1.179 77 Y HN 0.304 nan 8.280 nan 0.000 0.454 78 L N 4.487 125.749 121.223 0.064 0.000 2.305 78 L HA 0.598 4.962 4.340 0.040 0.000 0.284 78 L C -0.829 175.955 176.870 -0.143 0.000 1.013 78 L CA -1.125 53.663 54.840 -0.088 0.000 0.819 78 L CB 1.399 43.443 42.059 -0.026 0.000 1.227 78 L HN 0.340 nan 8.230 nan 0.000 0.417 79 V N 3.813 123.562 119.914 -0.274 0.000 2.364 79 V HA 0.387 4.531 4.120 0.040 0.000 0.272 79 V C -0.287 175.663 176.094 -0.240 0.000 1.036 79 V CA -0.206 61.975 62.300 -0.199 0.000 0.880 79 V CB 0.760 32.490 31.823 -0.155 0.000 0.991 79 V HN 0.379 nan 8.190 nan 0.000 0.460 80 F N 2.330 122.296 119.950 0.027 0.000 2.538 80 F HA 0.475 5.029 4.527 0.044 0.000 0.325 80 F C 0.743 176.582 175.800 0.066 0.000 1.066 80 F CA -1.050 56.979 58.000 0.048 0.000 0.946 80 F CB 1.461 40.489 39.000 0.047 0.000 1.199 80 F HN 0.638 nan 8.300 nan 0.000 0.473 81 E N 1.336 121.704 120.200 0.280 0.000 2.418 81 E HA -0.025 4.349 4.350 0.040 0.000 0.261 81 E C -0.767 175.951 176.600 0.196 0.000 1.070 81 E CA -0.365 56.150 56.400 0.191 0.000 0.931 81 E CB 0.700 30.481 29.700 0.134 0.000 0.954 81 E HN 0.627 nan 8.360 nan 0.000 0.439 82 H N 2.070 121.185 119.070 0.075 0.000 2.473 82 H HA 0.356 4.936 4.556 0.041 0.000 0.327 82 H C -1.317 174.021 175.328 0.017 0.000 1.105 82 H CA -0.774 55.291 56.048 0.028 0.000 1.280 82 H CB 1.246 31.003 29.762 -0.009 0.000 1.450 82 H HN 0.335 nan 8.280 nan 0.000 0.492 83 V N 5.787 125.338 119.914 -0.605 0.000 2.531 83 V HA 0.051 4.195 4.120 0.040 0.000 0.301 83 V C 0.563 176.316 176.094 -0.569 0.000 1.034 83 V CA -0.714 61.371 62.300 -0.358 0.000 0.865 83 V CB 1.495 33.209 31.823 -0.182 0.000 0.995 83 V HN 0.891 nan 8.190 nan 0.000 0.424 84 H N 1.931 120.810 119.070 -0.320 0.000 2.289 84 H HA -0.145 4.433 4.556 0.038 0.000 0.294 84 H C 1.092 176.354 175.328 -0.110 0.000 1.095 84 H CA 2.428 58.389 56.048 -0.146 0.000 1.256 84 H CB 0.146 29.899 29.762 -0.015 0.000 1.359 84 H HN 0.778 nan 8.280 nan 0.000 0.487 85 Q N 0.386 120.191 119.800 0.008 0.000 2.553 85 Q HA 0.240 4.604 4.340 0.040 0.000 0.293 85 Q C -1.315 174.657 176.000 -0.047 0.000 1.038 85 Q CA -1.079 54.720 55.803 -0.007 0.000 0.777 85 Q CB 2.394 31.159 28.738 0.045 0.000 1.487 85 Q HN 0.284 nan 8.270 nan 0.000 0.426 86 D N 0.826 121.211 120.400 -0.024 0.000 2.387 86 D HA 0.104 4.768 4.640 0.040 0.000 0.255 86 D C 0.579 176.885 176.300 0.011 0.000 1.081 86 D CA -0.637 53.340 54.000 -0.038 0.000 0.994 86 D CB 1.658 42.434 40.800 -0.039 0.000 1.127 86 D HN 0.528 nan 8.370 nan 0.000 0.513 87 L N 0.653 121.871 121.223 -0.008 0.000 2.093 87 L HA -0.126 4.238 4.340 0.040 0.000 0.208 87 L C 2.296 179.243 176.870 0.128 0.000 1.085 87 L CA 1.744 56.629 54.840 0.075 0.000 0.755 87 L CB -0.889 41.169 42.059 -0.001 0.000 0.904 87 L HN 0.456 nan 8.230 nan 0.000 0.435 88 K N -0.643 119.791 120.400 0.058 0.000 2.009 88 K HA -0.170 4.174 4.320 0.040 0.000 0.210 88 K C 1.946 178.598 176.600 0.088 0.000 1.049 88 K CA 2.502 58.826 56.287 0.061 0.000 0.929 88 K CB -1.003 31.509 32.500 0.021 0.000 0.714 88 K HN 0.345 nan 8.250 nan 0.000 0.440 89 T N 0.615 115.224 114.554 0.092 0.000 2.665 89 T HA -0.160 4.214 4.350 0.040 0.000 0.268 89 T C 1.482 176.284 174.700 0.169 0.000 1.035 89 T CA 1.619 63.785 62.100 0.109 0.000 1.151 89 T CB -0.538 68.391 68.868 0.102 0.000 0.862 89 T HN 0.295 nan 8.240 nan 0.000 0.438 90 F N 1.333 121.310 119.950 0.045 0.000 2.171 90 F HA 0.001 4.565 4.527 0.063 0.000 0.300 90 F C 2.192 178.037 175.800 0.075 0.000 1.090 90 F CA 1.096 59.137 58.000 0.069 0.000 1.293 90 F CB -0.494 38.560 39.000 0.091 0.000 1.013 90 F HN 0.111 nan 8.300 nan 0.000 0.486 91 M N -0.259 119.354 119.600 0.021 0.000 2.099 91 M HA -0.209 4.295 4.480 0.040 0.000 0.262 91 M C 1.832 178.089 176.300 -0.071 0.000 1.067 91 M CA 1.828 57.087 55.300 -0.068 0.000 1.124 91 M CB -0.617 32.010 32.600 0.045 0.000 1.353 91 M HN -0.016 nan 8.290 nan 0.000 0.410 92 D N 0.712 121.108 120.400 -0.007 0.000 2.117 92 D HA -0.109 4.555 4.640 0.040 0.000 0.197 92 D C 1.990 178.274 176.300 -0.026 0.000 0.987 92 D CA 1.699 55.699 54.000 -0.000 0.000 0.829 92 D CB -0.288 40.529 40.800 0.029 0.000 0.961 92 D HN 0.350 nan 8.370 nan 0.000 0.460 93 A N 0.336 123.138 122.820 -0.029 0.000 2.019 93 A HA -0.079 4.265 4.320 0.040 0.000 0.219 93 A C 1.979 179.504 177.584 -0.099 0.000 1.164 93 A CA 1.150 53.169 52.037 -0.030 0.000 0.644 93 A CB -0.114 18.905 19.000 0.031 0.000 0.805 93 A HN 0.126 nan 8.150 nan 0.000 0.449 94 S N -0.259 115.315 115.700 -0.209 0.000 2.618 94 S HA 0.450 4.943 4.470 0.040 0.000 0.242 94 S C 1.461 175.974 174.600 -0.145 0.000 0.972 94 S CA 0.254 58.311 58.200 -0.238 0.000 1.004 94 S CB 0.269 63.191 63.200 -0.462 0.000 0.778 94 S HN 0.693 nan 8.310 nan 0.000 0.459 95 A N 1.502 124.267 122.820 -0.091 0.000 1.969 95 A HA 0.052 4.395 4.320 0.040 0.000 0.218 95 A C 1.953 179.505 177.584 -0.053 0.000 1.169 95 A CA 0.805 52.806 52.037 -0.060 0.000 0.635 95 A CB -0.315 18.663 19.000 -0.036 0.000 0.810 95 A HN 0.466 nan 8.150 nan 0.000 0.445 96 L N -0.820 120.373 121.223 -0.051 0.000 2.027 96 L HA -0.088 4.276 4.340 0.040 0.000 0.206 96 L C 2.567 179.409 176.870 -0.047 0.000 1.074 96 L CA 2.539 57.354 54.840 -0.042 0.000 0.745 96 L CB -0.992 41.047 42.059 -0.034 0.000 0.898 96 L HN 0.508 nan 8.230 nan 0.000 0.433 97 T N -1.776 112.742 114.554 -0.059 0.000 2.971 97 T HA 0.315 4.689 4.350 0.040 0.000 0.252 97 T C 0.717 175.378 174.700 -0.066 0.000 1.022 97 T CA 0.689 62.753 62.100 -0.059 0.000 0.980 97 T CB -0.007 68.824 68.868 -0.063 0.000 1.044 97 T HN 0.552 nan 8.240 nan 0.000 0.501 98 G N 1.517 110.266 108.800 -0.084 0.000 2.731 98 G HA2 -0.148 3.836 3.960 0.040 0.000 0.686 98 G HA3 -0.148 3.836 3.960 0.040 0.000 0.686 98 G C -0.509 174.336 174.900 -0.091 0.000 1.395 98 G CA -0.480 44.570 45.100 -0.083 0.000 0.870 98 G HN 0.585 nan 8.290 nan 0.000 0.591 99 I N 3.642 124.159 120.570 -0.087 0.000 2.598 99 I HA 0.150 4.344 4.170 0.040 0.000 0.284 99 I C -0.981 175.136 176.117 0.001 0.000 1.140 99 I CA -1.234 60.039 61.300 -0.045 0.000 1.420 99 I CB 0.584 38.608 38.000 0.038 0.000 1.387 99 I HN 0.373 nan 8.210 nan 0.000 0.553 100 P HA -0.092 nan 4.420 nan 0.000 0.266 100 P C 0.655 177.963 177.300 0.014 0.000 1.195 100 P CA -0.264 62.834 63.100 -0.003 0.000 0.768 100 P CB 1.064 32.756 31.700 -0.013 0.000 0.838 101 L N 5.823 127.061 121.223 0.025 0.000 2.021 101 L HA -0.141 4.223 4.340 0.040 0.000 0.215 101 L C -0.821 176.060 176.870 0.018 0.000 1.074 101 L CA 2.627 57.499 54.840 0.054 0.000 0.760 101 L CB -2.338 39.757 42.059 0.060 0.000 0.889 101 L HN 0.341 nan 8.230 nan 0.000 0.433 102 P HA -0.192 nan 4.420 nan 0.000 0.216 102 P C 1.866 179.119 177.300 -0.079 0.000 1.150 102 P CA 1.262 64.327 63.100 -0.059 0.000 0.843 102 P CB -0.074 31.595 31.700 -0.052 0.000 0.787 103 L N -1.154 120.012 121.223 -0.096 0.000 2.131 103 L HA -0.034 4.330 4.340 0.040 0.000 0.206 103 L C 2.123 178.831 176.870 -0.269 0.000 1.087 103 L CA 1.489 56.183 54.840 -0.243 0.000 0.767 103 L CB -1.024 40.899 42.059 -0.228 0.000 0.917 103 L HN -0.120 nan 8.230 nan 0.000 0.441 104 I N -0.367 120.179 120.570 -0.041 0.000 2.179 104 I HA -0.339 3.855 4.170 0.040 0.000 0.242 104 I C 2.524 178.743 176.117 0.169 0.000 1.088 104 I CA 1.638 63.017 61.300 0.131 0.000 1.357 104 I CB -0.394 37.746 38.000 0.233 0.000 1.051 104 I HN 0.305 nan 8.210 nan 0.000 0.409 105 K N 0.543 121.013 120.400 0.115 0.000 2.097 105 K HA -0.214 4.130 4.320 0.040 0.000 0.206 105 K C 2.352 179.066 176.600 0.190 0.000 1.049 105 K CA 1.785 58.135 56.287 0.106 0.000 0.933 105 K CB -0.092 32.298 32.500 -0.183 0.000 0.717 105 K HN 0.132 nan 8.250 nan 0.000 0.442 106 S N -0.520 115.223 115.700 0.072 0.000 2.356 106 S HA -0.149 4.345 4.470 0.040 0.000 0.223 106 S C 1.870 176.625 174.600 0.258 0.000 1.032 106 S CA 0.946 59.214 58.200 0.112 0.000 1.005 106 S CB -0.368 62.823 63.200 -0.014 0.000 0.867 106 S HN 0.394 nan 8.310 nan 0.000 0.449 107 Y N 1.263 121.638 120.300 0.124 0.000 2.181 107 Y HA -0.001 4.568 4.550 0.032 0.000 0.288 107 Y C 2.312 178.263 175.900 0.084 0.000 1.146 107 Y CA 0.603 58.759 58.100 0.094 0.000 1.164 107 Y CB -1.294 37.228 38.460 0.104 0.000 0.982 107 Y HN 0.306 nan 8.280 nan 0.000 0.515 108 L N -0.804 120.591 121.223 0.286 0.000 2.046 108 L HA -0.221 4.143 4.340 0.040 0.000 0.208 108 L C 2.240 179.180 176.870 0.116 0.000 1.077 108 L CA 1.576 56.520 54.840 0.173 0.000 0.747 108 L CB -1.222 40.897 42.059 0.100 0.000 0.896 108 L HN 0.126 nan 8.230 nan 0.000 0.432 109 F N 0.312 120.211 119.950 -0.085 0.000 2.095 109 F HA -0.257 4.292 4.527 0.037 0.000 0.298 109 F C 2.517 178.173 175.800 -0.241 0.000 1.104 109 F CA 2.075 59.788 58.000 -0.478 0.000 1.232 109 F CB -0.435 38.312 39.000 -0.422 0.000 0.987 109 F HN 0.255 nan 8.300 nan 0.000 0.475 110 Q N -0.634 119.137 119.800 -0.049 0.000 2.079 110 Q HA -0.184 4.180 4.340 0.040 0.000 0.200 110 Q C 2.142 178.073 176.000 -0.115 0.000 0.974 110 Q CA 1.312 57.060 55.803 -0.093 0.000 0.840 110 Q CB -0.341 28.428 28.738 0.053 0.000 0.898 110 Q HN 0.316 nan 8.270 nan 0.000 0.430 111 L N 0.421 121.605 121.223 -0.065 0.000 2.046 111 L HA -0.163 4.201 4.340 0.040 0.000 0.208 111 L C 2.101 178.903 176.870 -0.115 0.000 1.077 111 L CA 1.560 56.361 54.840 -0.066 0.000 0.747 111 L CB -0.823 41.223 42.059 -0.020 0.000 0.896 111 L HN 0.245 nan 8.230 nan 0.000 0.432 112 L N -1.348 119.782 121.223 -0.155 0.000 2.131 112 L HA -0.258 4.106 4.340 0.040 0.000 0.210 112 L C 2.568 179.290 176.870 -0.245 0.000 1.092 112 L CA 1.063 55.796 54.840 -0.178 0.000 0.759 112 L CB -0.360 41.571 42.059 -0.213 0.000 0.903 112 L HN 0.396 nan 8.230 nan 0.000 0.435 113 Q N -0.585 119.018 119.800 -0.328 0.000 2.079 113 Q HA -0.125 4.239 4.340 0.040 0.000 0.200 113 Q C 2.331 178.112 176.000 -0.364 0.000 0.974 113 Q CA 1.376 56.999 55.803 -0.300 0.000 0.840 113 Q CB -0.375 28.207 28.738 -0.260 0.000 0.898 113 Q HN 0.591 nan 8.270 nan 0.000 0.430 114 G N 0.723 109.314 108.800 -0.350 0.000 2.422 114 G HA2 -0.233 3.751 3.960 0.040 0.000 0.218 114 G HA3 -0.233 3.751 3.960 0.040 0.000 0.218 114 G C 1.306 175.975 174.900 -0.386 0.000 1.146 114 G CA 0.522 45.341 45.100 -0.469 0.000 0.769 114 G HN 0.124 nan 8.290 nan 0.000 0.547 115 L N 1.195 122.251 121.223 -0.279 0.000 2.072 115 L HA 0.197 4.561 4.340 0.040 0.000 0.205 115 L C 3.244 179.843 176.870 -0.452 0.000 1.079 115 L CA 1.553 56.161 54.840 -0.387 0.000 0.752 115 L CB -0.950 40.945 42.059 -0.273 0.000 0.906 115 L HN 0.274 nan 8.230 nan 0.000 0.436 116 A N -1.129 121.550 122.820 -0.235 0.000 1.908 116 A HA -0.299 4.045 4.320 0.040 0.000 0.218 116 A C 2.293 179.835 177.584 -0.070 0.000 1.181 116 A CA 1.934 53.912 52.037 -0.099 0.000 0.627 116 A CB -1.018 17.940 19.000 -0.070 0.000 0.818 116 A HN 0.413 nan 8.150 nan 0.000 0.445 117 F N 0.446 120.229 119.950 -0.279 0.000 2.075 117 F HA -0.226 4.324 4.527 0.039 0.000 0.297 117 F C 2.521 178.271 175.800 -0.083 0.000 1.113 117 F CA 1.741 59.625 58.000 -0.194 0.000 1.218 117 F CB -0.794 37.943 39.000 -0.438 0.000 0.984 117 F HN 0.300 nan 8.300 nan 0.000 0.472 118 C N 0.311 119.450 119.300 -0.268 0.000 2.413 118 C HA -0.212 4.272 4.460 0.040 0.000 0.276 118 C C 2.710 177.704 174.990 0.006 0.000 1.248 118 C CA 1.276 60.130 59.018 -0.272 0.000 1.742 118 C CB -1.655 25.789 27.740 -0.493 0.000 2.017 118 C HN 0.535 nan 8.230 nan 0.000 0.481 119 H N 1.096 120.161 119.070 -0.009 0.000 2.457 119 H HA -0.063 4.517 4.556 0.039 0.000 0.294 119 H C 2.510 177.811 175.328 -0.046 0.000 1.064 119 H CA 1.793 57.857 56.048 0.026 0.000 1.330 119 H CB -0.720 29.075 29.762 0.055 0.000 1.395 119 H HN 0.635 nan 8.280 nan 0.000 0.541 120 S N -0.004 115.694 115.700 -0.004 0.000 2.423 120 S HA -0.139 4.355 4.470 0.040 0.000 0.231 120 S C 1.286 175.706 174.600 -0.301 0.000 1.014 120 S CA 0.968 59.079 58.200 -0.148 0.000 0.965 120 S CB -0.304 62.773 63.200 -0.205 0.000 0.785 120 S HN 0.492 nan 8.310 nan 0.000 0.495 121 H N 0.838 119.779 119.070 -0.215 0.000 2.517 121 H HA 0.485 5.065 4.556 0.039 0.000 0.282 121 H C 0.286 175.569 175.328 -0.074 0.000 1.023 121 H CA -0.154 55.785 56.048 -0.182 0.000 1.169 121 H CB 0.116 29.701 29.762 -0.294 0.000 1.454 121 H HN 0.289 nan 8.280 nan 0.000 0.556 122 R N -0.944 119.583 120.500 0.044 0.000 3.770 122 R HA -0.122 4.242 4.340 0.040 0.000 0.305 122 R C -1.084 175.284 176.300 0.115 0.000 1.184 122 R CA 0.474 56.612 56.100 0.063 0.000 0.823 122 R CB -2.205 28.109 30.300 0.023 0.000 1.285 122 R HN 0.057 nan 8.270 nan 0.000 0.499 123 V N 1.954 121.979 119.914 0.185 0.000 2.435 123 V HA 0.499 4.642 4.120 0.040 0.000 0.290 123 V C 0.515 176.885 176.094 0.460 0.000 1.030 123 V CA -0.661 61.793 62.300 0.258 0.000 0.881 123 V CB 1.631 33.596 31.823 0.237 0.000 0.983 123 V HN 0.141 nan 8.190 nan 0.000 0.445 124 L N 2.719 124.164 121.223 0.370 0.000 2.322 124 L HA 0.583 4.947 4.340 0.040 0.000 0.269 124 L C 1.017 177.939 176.870 0.087 0.000 1.012 124 L CA -0.771 54.295 54.840 0.377 0.000 0.815 124 L CB 1.241 43.444 42.059 0.240 0.000 1.295 124 L HN 0.651 nan 8.230 nan 0.000 0.438 125 H N 0.762 119.626 119.070 -0.343 0.000 2.329 125 H HA 0.051 4.632 4.556 0.042 0.000 0.306 125 H C 1.625 176.793 175.328 -0.266 0.000 1.062 125 H CA 1.313 56.845 56.048 -0.861 0.000 1.364 125 H CB 0.444 29.541 29.762 -1.107 0.000 1.409 125 H HN 0.681 nan 8.280 nan 0.000 0.519 126 R N -0.171 120.393 120.500 0.106 0.000 3.606 126 R HA -0.193 4.171 4.340 0.040 0.000 0.439 126 R C -0.857 175.526 176.300 0.139 0.000 0.585 126 R CA 1.704 57.873 56.100 0.116 0.000 1.521 126 R CB -2.016 28.356 30.300 0.121 0.000 2.112 126 R HN 0.555 nan 8.270 nan 0.000 0.375 127 D N 0.644 121.236 120.400 0.320 0.000 2.945 127 D HA 0.323 4.987 4.640 0.040 0.000 0.369 127 D C -0.216 176.144 176.300 0.100 0.000 1.294 127 D CA -0.237 53.894 54.000 0.219 0.000 0.778 127 D CB 0.123 41.014 40.800 0.153 0.000 1.188 127 D HN 0.185 nan 8.370 nan 0.000 0.479 128 L N 1.868 123.017 121.223 -0.123 0.000 2.453 128 L HA 0.293 4.657 4.340 0.040 0.000 0.272 128 L C 0.490 177.189 176.870 -0.284 0.000 1.182 128 L CA 0.390 54.997 54.840 -0.387 0.000 0.858 128 L CB 0.552 42.433 42.059 -0.297 0.000 1.120 128 L HN 0.230 nan 8.230 nan 0.000 0.474 129 K N 2.138 122.295 120.400 -0.405 0.000 2.587 129 K HA 0.361 4.705 4.320 0.040 0.000 0.276 129 K C -2.834 173.495 176.600 -0.451 0.000 0.956 129 K CA -1.464 54.428 56.287 -0.659 0.000 0.857 129 K CB 1.544 33.819 32.500 -0.375 0.000 1.431 129 K HN -0.047 nan 8.250 nan 0.000 0.420 130 P HA -0.245 nan 4.420 nan 0.000 0.216 130 P C 0.772 177.992 177.300 -0.134 0.000 1.154 130 P CA 1.670 64.651 63.100 -0.198 0.000 0.865 130 P CB 0.149 31.796 31.700 -0.089 0.000 0.789 131 Q N -0.567 119.154 119.800 -0.133 0.000 2.135 131 Q HA -0.171 4.192 4.340 0.040 0.000 0.204 131 Q C 1.003 176.943 176.000 -0.100 0.000 0.981 131 Q CA 1.700 57.446 55.803 -0.096 0.000 0.856 131 Q CB -0.928 27.754 28.738 -0.094 0.000 0.902 131 Q HN 0.481 nan 8.270 nan 0.000 0.425 132 N N -0.607 118.022 118.700 -0.118 0.000 2.376 132 N HA 0.156 4.919 4.740 0.040 0.000 0.249 132 N C -1.109 174.339 175.510 -0.103 0.000 1.140 132 N CA -0.030 52.964 53.050 -0.093 0.000 0.870 132 N CB 0.416 38.882 38.487 -0.035 0.000 1.124 132 N HN -0.020 nan 8.380 nan 0.000 0.505 133 L N 0.957 122.106 121.223 -0.123 0.000 2.325 133 L HA 0.510 4.874 4.340 0.040 0.000 0.281 133 L C -0.584 176.203 176.870 -0.138 0.000 1.004 133 L CA -0.828 53.931 54.840 -0.134 0.000 0.823 133 L CB 1.360 43.326 42.059 -0.155 0.000 1.236 133 L HN 0.210 nan 8.230 nan 0.000 0.415 134 L N 5.289 126.428 121.223 -0.140 0.000 2.317 134 L HA 0.674 5.038 4.340 0.040 0.000 0.281 134 L C -0.141 176.622 176.870 -0.178 0.000 1.024 134 L CA -0.704 54.050 54.840 -0.144 0.000 0.810 134 L CB 1.817 43.798 42.059 -0.129 0.000 1.240 134 L HN 0.527 nan 8.230 nan 0.000 0.427 135 I N -0.072 120.390 120.570 -0.180 0.000 2.608 135 I HA 0.613 4.807 4.170 0.040 0.000 0.295 135 I C -0.941 175.102 176.117 -0.123 0.000 1.049 135 I CA -0.699 60.480 61.300 -0.203 0.000 1.063 135 I CB 2.098 39.914 38.000 -0.307 0.000 1.248 135 I HN 0.606 nan 8.210 nan 0.000 0.424 136 N N 1.388 120.034 118.700 -0.090 0.000 2.592 136 N HA 0.379 5.143 4.740 0.040 0.000 0.292 136 N C 0.714 176.171 175.510 -0.088 0.000 1.260 136 N CA -0.156 52.854 53.050 -0.067 0.000 0.910 136 N CB 0.671 39.138 38.487 -0.033 0.000 1.257 136 N HN 0.723 nan 8.380 nan 0.000 0.569 137 T N -3.613 110.875 114.554 -0.109 0.000 3.035 137 T HA -0.022 4.352 4.350 0.040 0.000 0.268 137 T C 0.532 175.189 174.700 -0.072 0.000 1.109 137 T CA 0.984 63.018 62.100 -0.111 0.000 1.119 137 T CB -0.492 68.293 68.868 -0.139 0.000 0.900 137 T HN 0.643 nan 8.240 nan 0.000 0.503 138 E N 0.856 121.027 120.200 -0.049 0.000 2.403 138 E HA 0.390 4.764 4.350 0.040 0.000 0.188 138 E C 1.405 178.004 176.600 -0.001 0.000 1.056 138 E CA 0.065 56.448 56.400 -0.027 0.000 0.892 138 E CB -0.234 29.453 29.700 -0.023 0.000 1.049 138 E HN 0.636 nan 8.360 nan 0.000 0.465 139 G N 0.711 109.521 108.800 0.016 0.000 2.159 139 G HA2 -0.324 3.660 3.960 0.040 0.000 0.256 139 G HA3 -0.324 3.660 3.960 0.040 0.000 0.256 139 G C 0.338 175.335 174.900 0.162 0.000 0.977 139 G CA 0.079 45.225 45.100 0.077 0.000 0.652 139 G HN 0.480 nan 8.290 nan 0.000 0.531 140 A N -0.506 122.366 122.820 0.087 0.000 2.279 140 A HA 0.883 5.227 4.320 0.040 0.000 0.303 140 A C -0.060 177.516 177.584 -0.013 0.000 1.108 140 A CA -0.050 52.025 52.037 0.062 0.000 0.830 140 A CB 1.190 20.194 19.000 0.008 0.000 1.106 140 A HN 1.405 nan 8.150 nan 0.000 0.493 141 I N 0.094 120.623 120.570 -0.067 0.000 2.686 141 I HA 0.539 4.733 4.170 0.040 0.000 0.295 141 I C -1.100 174.948 176.117 -0.115 0.000 1.114 141 I CA -0.592 60.579 61.300 -0.214 0.000 1.038 141 I CB 1.902 39.613 38.000 -0.482 0.000 1.238 141 I HN 0.738 nan 8.210 nan 0.000 0.420 142 K N 6.850 127.185 120.400 -0.110 0.000 2.435 142 K HA 0.559 4.903 4.320 0.040 0.000 0.251 142 K C -1.551 175.031 176.600 -0.030 0.000 0.954 142 K CA -0.838 55.419 56.287 -0.050 0.000 0.820 142 K CB 2.601 35.082 32.500 -0.032 0.000 1.292 142 K HN 0.452 nan 8.250 nan 0.000 0.436 143 L N 1.997 123.244 121.223 0.040 0.000 2.331 143 L HA 0.441 4.805 4.340 0.040 0.000 0.278 143 L C -0.024 176.948 176.870 0.170 0.000 1.106 143 L CA -0.278 54.646 54.840 0.140 0.000 0.824 143 L CB 1.168 43.448 42.059 0.368 0.000 1.142 143 L HN 0.721 nan 8.230 nan 0.000 0.443 144 A N 1.727 124.625 122.820 0.129 0.000 2.356 144 A HA 0.519 4.863 4.320 0.040 0.000 0.323 144 A C 0.250 177.911 177.584 0.128 0.000 1.119 144 A CA -0.039 52.019 52.037 0.035 0.000 0.790 144 A CB 1.049 19.988 19.000 -0.102 0.000 1.273 144 A HN 0.917 nan 8.150 nan 0.000 0.452 145 D N -1.364 119.009 120.400 -0.046 0.000 3.076 145 D HA -0.204 4.460 4.640 0.040 0.000 0.218 145 D C -0.596 175.652 176.300 -0.086 0.000 1.156 145 D CA 0.917 54.911 54.000 -0.009 0.000 0.921 145 D CB -1.747 39.071 40.800 0.029 0.000 1.113 145 D HN 0.481 nan 8.370 nan 0.000 0.418 146 F N 0.339 120.259 119.950 -0.051 0.000 2.578 146 F HA 0.399 4.950 4.527 0.039 0.000 0.381 146 F C 1.910 177.661 175.800 -0.081 0.000 1.069 146 F CA 1.933 59.867 58.000 -0.111 0.000 1.231 146 F CB 0.640 39.711 39.000 0.118 0.000 1.086 146 F HN 0.232 nan 8.300 nan 0.000 0.564 147 G N 4.404 113.163 108.800 -0.068 0.000 2.234 147 G HA2 -0.298 3.685 3.960 0.040 0.000 0.260 147 G HA3 -0.298 3.685 3.960 0.040 0.000 0.260 147 G C 0.978 175.837 174.900 -0.069 0.000 0.987 147 G CA 0.284 45.409 45.100 0.042 0.000 0.625 147 G HN 0.550 nan 8.290 nan 0.000 0.532 148 L N 0.691 121.874 121.223 -0.066 0.000 2.201 148 L HA 0.118 4.482 4.340 0.040 0.000 0.212 148 L C 3.240 180.039 176.870 -0.118 0.000 1.105 148 L CA 2.483 57.275 54.840 -0.081 0.000 0.775 148 L CB -1.710 40.446 42.059 0.162 0.000 0.913 148 L HN 0.559 nan 8.230 nan 0.000 0.440 149 A N 0.094 122.902 122.820 -0.020 0.000 1.865 149 A HA -0.258 4.086 4.320 0.040 0.000 0.217 149 A C 2.554 180.132 177.584 -0.010 0.000 1.191 149 A CA 1.855 53.929 52.037 0.062 0.000 0.623 149 A CB -0.547 18.484 19.000 0.051 0.000 0.826 149 A HN 0.337 nan 8.150 nan 0.000 0.444 150 R N -0.583 119.881 120.500 -0.060 0.000 2.096 150 R HA -0.068 4.295 4.340 0.040 0.000 0.235 150 R C 2.314 178.508 176.300 -0.176 0.000 1.127 150 R CA 1.366 57.423 56.100 -0.072 0.000 0.968 150 R CB -0.385 29.884 30.300 -0.052 0.000 0.861 150 R HN 0.464 nan 8.270 nan 0.000 0.440 151 A N 0.476 123.082 122.820 -0.357 0.000 1.858 151 A HA -0.058 4.286 4.320 0.040 0.000 0.216 151 A C 0.269 177.452 177.584 -0.668 0.000 1.190 151 A CA 0.969 52.612 52.037 -0.656 0.000 0.617 151 A CB -0.189 18.136 19.000 -1.126 0.000 0.827 151 A HN 0.248 nan 8.150 nan 0.000 0.443 152 F N -0.138 119.687 119.950 -0.208 0.000 2.427 152 F HA 0.558 5.108 4.527 0.039 0.000 0.348 152 F C 0.902 176.679 175.800 -0.037 0.000 1.125 152 F CA -1.434 56.436 58.000 -0.217 0.000 0.989 152 F CB 0.681 39.331 39.000 -0.584 0.000 1.165 152 F HN 0.143 nan 8.300 nan 0.000 0.442 153 G N 2.103 111.006 108.800 0.172 0.000 2.248 153 G HA2 0.211 4.195 3.960 0.040 0.000 0.260 153 G HA3 0.211 4.195 3.960 0.040 0.000 0.260 153 G C -0.111 174.936 174.900 0.246 0.000 1.214 153 G CA -0.392 44.808 45.100 0.167 0.000 0.979 153 G HN 0.691 nan 8.290 nan 0.000 0.454 154 V N 6.981 127.038 119.914 0.237 0.000 2.420 154 V HA 0.164 4.308 4.120 0.040 0.000 0.274 154 V C -0.769 175.396 176.094 0.118 0.000 1.003 154 V CA -1.493 60.930 62.300 0.205 0.000 1.092 154 V CB 0.217 32.124 31.823 0.141 0.000 1.002 154 V HN 0.747 nan 8.190 nan 0.000 0.473 155 P HA 0.098 nan 4.420 nan 0.000 0.275 155 P C 0.725 178.039 177.300 0.022 0.000 1.266 155 P CA -0.142 62.993 63.100 0.058 0.000 0.793 155 P CB 1.612 33.346 31.700 0.058 0.000 1.074 156 V N -0.234 119.692 119.914 0.020 0.000 2.788 156 V HA 0.058 4.202 4.120 0.040 0.000 0.251 156 V C 0.918 177.009 176.094 -0.006 0.000 1.068 156 V CA 1.091 63.395 62.300 0.006 0.000 1.090 156 V CB -0.447 31.383 31.823 0.011 0.000 0.710 156 V HN 0.448 nan 8.190 nan 0.000 0.467 157 R N -0.348 120.152 120.500 0.001 0.000 2.744 157 R HA 0.515 4.879 4.340 0.040 0.000 0.279 157 R C -0.295 175.986 176.300 -0.032 0.000 0.977 157 R CA -0.448 55.647 56.100 -0.008 0.000 0.906 157 R CB 1.909 32.232 30.300 0.037 0.000 1.197 157 R HN 0.173 nan 8.270 nan 0.000 0.463 158 T N 1.006 115.518 114.554 -0.070 0.000 2.732 158 T HA 0.004 4.378 4.350 0.040 0.000 0.287 158 T C 1.075 175.706 174.700 -0.114 0.000 0.993 158 T CA -0.263 61.794 62.100 -0.072 0.000 0.966 158 T CB 0.102 68.917 68.868 -0.088 0.000 1.047 158 T HN 0.687 nan 8.240 nan 0.000 0.527 159 Y N -0.699 119.468 120.300 -0.223 0.000 2.403 159 Y HA 0.006 4.579 4.550 0.039 0.000 0.291 159 Y C 2.337 177.970 175.900 -0.444 0.000 1.143 159 Y CA 1.274 59.211 58.100 -0.271 0.000 1.257 159 Y CB -1.270 37.084 38.460 -0.176 0.000 0.984 159 Y HN 0.567 nan 8.280 nan 0.000 0.550 160 T N -0.182 113.763 114.554 -1.016 0.000 3.129 160 T HA 0.052 4.426 4.350 0.040 0.000 0.251 160 T C 0.228 174.645 174.700 -0.471 0.000 1.117 160 T CA 0.898 62.488 62.100 -0.850 0.000 1.034 160 T CB -0.537 67.873 68.868 -0.763 0.000 0.968 160 T HN 0.769 nan 8.240 nan 0.000 0.526 161 H N -0.482 118.477 119.070 -0.185 0.000 3.433 161 H HA -0.095 4.484 4.556 0.039 0.000 0.197 161 H C 0.002 175.271 175.328 -0.098 0.000 1.059 161 H CA 0.903 56.886 56.048 -0.108 0.000 1.185 161 H CB -1.838 27.870 29.762 -0.091 0.000 1.106 161 H HN 0.577 nan 8.280 nan 0.000 0.329 162 E N 1.500 121.662 120.200 -0.063 0.000 2.383 162 E HA 0.308 4.682 4.350 0.040 0.000 0.264 162 E C 0.892 177.458 176.600 -0.056 0.000 1.050 162 E CA 0.183 56.545 56.400 -0.063 0.000 0.896 162 E CB 1.484 31.125 29.700 -0.100 0.000 0.982 162 E HN 0.214 nan 8.360 nan 0.000 0.424 163 V N 0.708 120.590 119.914 -0.054 0.000 2.508 163 V HA 0.126 4.270 4.120 0.040 0.000 0.281 163 V C 0.210 176.251 176.094 -0.088 0.000 1.041 163 V CA -0.811 61.456 62.300 -0.055 0.000 1.016 163 V CB 0.947 32.742 31.823 -0.046 0.000 0.984 163 V HN 0.312 nan 8.190 nan 0.000 0.478 164 V N 5.016 124.884 119.914 -0.075 0.000 2.585 164 V HA 0.115 4.259 4.120 0.040 0.000 0.296 164 V C 1.158 177.187 176.094 -0.108 0.000 1.035 164 V CA 0.694 62.941 62.300 -0.088 0.000 1.084 164 V CB 1.022 32.810 31.823 -0.059 0.000 0.953 164 V HN 1.166 nan 8.190 nan 0.000 0.483 165 T N 5.307 119.763 114.554 -0.164 0.000 2.916 165 T HA 0.185 4.559 4.350 0.040 0.000 0.303 165 T C 0.603 175.244 174.700 -0.099 0.000 1.025 165 T CA -0.292 61.645 62.100 -0.272 0.000 1.142 165 T CB 0.221 68.819 68.868 -0.450 0.000 0.947 165 T HN 0.428 nan 8.240 nan 0.000 0.544 166 L N 4.808 126.003 121.223 -0.047 0.000 2.640 166 L HA 0.322 4.686 4.340 0.040 0.000 0.230 166 L C 1.523 178.505 176.870 0.187 0.000 1.123 166 L CA 0.084 54.972 54.840 0.081 0.000 0.900 166 L CB -0.553 41.552 42.059 0.077 0.000 1.146 166 L HN 0.719 nan 8.230 nan 0.000 0.484 167 W N -0.371 120.847 121.300 -0.137 0.000 2.331 167 W HA -0.201 4.450 4.660 -0.014 0.000 0.291 167 W C 1.620 177.870 176.519 -0.448 0.000 1.214 167 W CA 0.813 57.936 57.345 -0.369 0.000 1.228 167 W CB -1.206 27.844 29.460 -0.682 0.000 1.135 167 W HN 0.250 nan 8.180 nan 0.000 0.537 168 Y N -0.933 119.590 120.300 0.372 0.000 2.507 168 Y HA 0.275 4.837 4.550 0.020 0.000 0.254 168 Y C 1.206 177.321 175.900 0.358 0.000 1.171 168 Y CA -0.762 57.550 58.100 0.354 0.000 1.238 168 Y CB -0.540 38.053 38.460 0.222 0.000 1.148 168 Y HN -0.308 nan 8.280 nan 0.000 0.525 169 R N 1.889 122.560 120.500 0.285 0.000 2.389 169 R HA 0.512 4.876 4.340 0.040 0.000 0.295 169 R C 0.211 176.427 176.300 -0.140 0.000 1.075 169 R CA -0.175 55.979 56.100 0.090 0.000 1.005 169 R CB 0.395 30.699 30.300 0.006 0.000 0.987 169 R HN 0.242 nan 8.270 nan 0.000 0.452 170 A N 6.504 129.105 122.820 -0.365 0.000 2.445 170 A HA 0.189 4.533 4.320 0.040 0.000 0.242 170 A C -1.515 175.660 177.584 -0.682 0.000 1.075 170 A CA -1.219 50.230 52.037 -0.979 0.000 0.777 170 A CB 0.143 18.847 19.000 -0.494 0.000 1.013 170 A HN 0.762 nan 8.150 nan 0.000 0.493 171 P HA -0.221 nan 4.420 nan 0.000 0.218 171 P C 1.006 178.369 177.300 0.106 0.000 1.148 171 P CA 1.642 64.609 63.100 -0.223 0.000 0.822 171 P CB 0.053 31.741 31.700 -0.019 0.000 0.784 172 E N 0.572 120.866 120.200 0.157 0.000 2.150 172 E HA -0.132 4.242 4.350 0.040 0.000 0.193 172 E C 2.206 178.887 176.600 0.136 0.000 0.985 172 E CA 0.945 57.543 56.400 0.329 0.000 0.814 172 E CB -1.173 28.744 29.700 0.360 0.000 0.752 172 E HN 0.306 nan 8.360 nan 0.000 0.466 173 I N 0.466 121.013 120.570 -0.037 0.000 2.202 173 I HA -0.231 3.963 4.170 0.040 0.000 0.242 173 I C 2.315 178.412 176.117 -0.035 0.000 1.091 173 I CA 0.587 61.822 61.300 -0.108 0.000 1.368 173 I CB -0.216 37.585 38.000 -0.331 0.000 1.058 173 I HN 0.054 nan 8.210 nan 0.000 0.410 174 L N 0.309 121.501 121.223 -0.052 0.000 2.083 174 L HA -0.155 4.208 4.340 0.040 0.000 0.209 174 L C 2.146 179.038 176.870 0.037 0.000 1.083 174 L CA 1.763 56.583 54.840 -0.033 0.000 0.752 174 L CB -0.807 41.201 42.059 -0.085 0.000 0.899 174 L HN 0.234 nan 8.230 nan 0.000 0.433 175 L N -1.049 120.231 121.223 0.096 0.000 2.627 175 L HA 0.155 4.519 4.340 0.040 0.000 0.233 175 L C 1.435 178.369 176.870 0.107 0.000 1.144 175 L CA 0.593 55.519 54.840 0.144 0.000 0.892 175 L CB -0.571 41.586 42.059 0.163 0.000 1.039 175 L HN 0.526 nan 8.230 nan 0.000 0.442 176 G N -0.878 107.973 108.800 0.085 0.000 2.175 176 G HA2 -0.300 3.684 3.960 0.040 0.000 0.244 176 G HA3 -0.300 3.684 3.960 0.040 0.000 0.244 176 G C 0.374 175.317 174.900 0.071 0.000 0.982 176 G CA -0.040 45.101 45.100 0.068 0.000 0.641 176 G HN 0.334 nan 8.290 nan 0.000 0.527 177 C N 2.279 121.650 119.300 0.118 0.000 2.638 177 C HA 0.499 4.983 4.460 0.040 0.000 0.410 177 C C 2.131 177.194 174.990 0.121 0.000 1.404 177 C CA 0.773 59.870 59.018 0.132 0.000 1.651 177 C CB -0.099 27.775 27.740 0.224 0.000 2.495 177 C HN 0.634 nan 8.230 nan 0.000 0.606 178 K N 3.671 124.004 120.400 -0.112 0.000 2.356 178 K HA 0.015 4.359 4.320 0.040 0.000 0.195 178 K C -0.342 175.864 176.600 -0.657 0.000 1.037 178 K CA 0.902 56.968 56.287 -0.369 0.000 1.014 178 K CB 0.019 32.164 32.500 -0.591 0.000 0.815 178 K HN 0.732 nan 8.250 nan 0.000 0.507 179 Y N 2.193 122.423 120.300 -0.116 0.000 2.696 179 Y HA 0.223 4.797 4.550 0.040 0.000 0.378 179 Y C -0.573 175.244 175.900 -0.138 0.000 1.012 179 Y CA -2.107 55.872 58.100 -0.201 0.000 1.396 179 Y CB -0.589 37.820 38.460 -0.085 0.000 1.415 179 Y HN 0.017 nan 8.280 nan 0.000 0.569 180 Y N -1.124 119.249 120.300 0.122 0.000 2.426 180 Y HA 0.452 5.027 4.550 0.042 0.000 0.344 180 Y C 0.892 176.845 175.900 0.088 0.000 1.256 180 Y CA -1.018 57.143 58.100 0.102 0.000 1.451 180 Y CB 0.332 38.834 38.460 0.070 0.000 1.342 180 Y HN 0.237 nan 8.280 nan 0.000 0.600 181 S N -0.518 115.330 115.700 0.248 0.000 2.718 181 S HA 0.227 4.720 4.470 0.040 0.000 0.292 181 S C 1.167 175.819 174.600 0.086 0.000 1.125 181 S CA -0.192 58.083 58.200 0.125 0.000 1.013 181 S CB 0.636 63.880 63.200 0.074 0.000 1.192 181 S HN 0.909 nan 8.310 nan 0.000 0.535 182 T N -2.061 112.446 114.554 -0.079 0.000 2.977 182 T HA 0.011 4.385 4.350 0.040 0.000 0.271 182 T C 1.851 176.455 174.700 -0.159 0.000 1.105 182 T CA 0.982 62.859 62.100 -0.372 0.000 1.116 182 T CB -1.013 67.326 68.868 -0.882 0.000 0.878 182 T HN 0.881 nan 8.240 nan 0.000 0.509 183 A N 1.876 124.695 122.820 -0.000 0.000 2.070 183 A HA 0.066 4.410 4.320 0.040 0.000 0.220 183 A C 2.657 180.341 177.584 0.166 0.000 1.159 183 A CA 1.558 53.653 52.037 0.096 0.000 0.656 183 A CB -1.066 17.990 19.000 0.093 0.000 0.800 183 A HN 0.807 nan 8.150 nan 0.000 0.453 184 V N -2.110 117.891 119.914 0.146 0.000 2.490 184 V HA -0.197 3.946 4.120 0.040 0.000 0.250 184 V C 1.606 177.837 176.094 0.228 0.000 1.061 184 V CA 2.319 64.707 62.300 0.145 0.000 1.064 184 V CB -0.768 31.075 31.823 0.033 0.000 0.670 184 V HN 0.398 nan 8.190 nan 0.000 0.461 185 D N 0.473 121.021 120.400 0.246 0.000 2.183 185 D HA 0.002 4.666 4.640 0.040 0.000 0.203 185 D C 2.197 178.660 176.300 0.273 0.000 0.969 185 D CA 1.118 55.285 54.000 0.278 0.000 0.842 185 D CB -0.017 41.029 40.800 0.410 0.000 0.957 185 D HN 0.409 nan 8.370 nan 0.000 0.484 186 I N 0.509 121.251 120.570 0.288 0.000 2.252 186 I HA -0.199 3.995 4.170 0.040 0.000 0.245 186 I C 2.355 178.606 176.117 0.224 0.000 1.102 186 I CA 0.668 62.106 61.300 0.230 0.000 1.385 186 I CB -0.968 37.155 38.000 0.206 0.000 1.064 186 I HN 0.258 nan 8.210 nan 0.000 0.414 187 W N 2.216 123.581 121.300 0.108 0.000 2.333 187 W HA -0.254 4.430 4.660 0.040 0.000 0.316 187 W C 2.587 179.200 176.519 0.158 0.000 1.215 187 W CA 2.045 59.456 57.345 0.110 0.000 1.278 187 W CB -0.502 29.007 29.460 0.081 0.000 1.154 187 W HN 0.090 nan 8.180 nan 0.000 0.486 188 S N 1.345 117.307 115.700 0.437 0.000 2.365 188 S HA -0.264 4.230 4.470 0.040 0.000 0.225 188 S C 1.733 176.458 174.600 0.207 0.000 1.039 188 S CA 1.793 60.213 58.200 0.366 0.000 1.033 188 S CB -1.024 62.339 63.200 0.272 0.000 0.887 188 S HN 0.283 nan 8.310 nan 0.000 0.447 189 L N 2.036 123.344 121.223 0.141 0.000 2.083 189 L HA 0.025 4.389 4.340 0.040 0.000 0.209 189 L C 2.224 179.174 176.870 0.133 0.000 1.083 189 L CA 1.906 56.809 54.840 0.105 0.000 0.752 189 L CB -1.299 40.813 42.059 0.088 0.000 0.899 189 L HN 0.307 nan 8.230 nan 0.000 0.433 190 G N -1.418 107.430 108.800 0.080 0.000 2.418 190 G HA2 -0.265 3.719 3.960 0.040 0.000 0.217 190 G HA3 -0.265 3.719 3.960 0.040 0.000 0.217 190 G C 1.598 176.507 174.900 0.015 0.000 1.158 190 G CA 0.961 46.096 45.100 0.058 0.000 0.771 190 G HN 0.524 nan 8.290 nan 0.000 0.545 191 C N 0.332 119.617 119.300 -0.025 0.000 2.425 191 C HA 0.061 4.545 4.460 0.040 0.000 0.277 191 C C 2.836 177.930 174.990 0.172 0.000 1.280 191 C CA 0.410 59.443 59.018 0.025 0.000 1.744 191 C CB -0.913 26.945 27.740 0.197 0.000 1.989 191 C HN 0.474 nan 8.230 nan 0.000 0.491 192 I N 0.008 120.727 120.570 0.247 0.000 2.252 192 I HA -0.172 4.022 4.170 0.040 0.000 0.245 192 I C 2.445 178.699 176.117 0.229 0.000 1.102 192 I CA 1.346 62.771 61.300 0.209 0.000 1.385 192 I CB -0.575 37.471 38.000 0.078 0.000 1.064 192 I HN 0.246 nan 8.210 nan 0.000 0.414 193 F N 2.404 122.382 119.950 0.045 0.000 2.069 193 F HA -0.256 4.293 4.527 0.036 0.000 0.298 193 F C 2.481 178.279 175.800 -0.002 0.000 1.113 193 F CA 1.427 59.452 58.000 0.041 0.000 1.214 193 F CB -0.908 38.102 39.000 0.016 0.000 0.978 193 F HN 0.029 nan 8.300 nan 0.000 0.474 194 A N -0.119 122.614 122.820 -0.145 0.000 1.908 194 A HA -0.248 4.096 4.320 0.040 0.000 0.218 194 A C 2.305 179.785 177.584 -0.174 0.000 1.181 194 A CA 1.786 53.633 52.037 -0.317 0.000 0.627 194 A CB -1.084 17.709 19.000 -0.345 0.000 0.818 194 A HN 0.581 nan 8.150 nan 0.000 0.445 195 E N -0.769 119.396 120.200 -0.059 0.000 2.110 195 E HA -0.166 4.208 4.350 0.040 0.000 0.193 195 E C 2.051 178.666 176.600 0.026 0.000 0.988 195 E CA 1.198 57.591 56.400 -0.010 0.000 0.804 195 E CB -0.172 29.588 29.700 0.099 0.000 0.745 195 E HN 0.671 nan 8.360 nan 0.000 0.458 196 M N -0.153 119.499 119.600 0.087 0.000 2.175 196 M HA -0.147 4.357 4.480 0.040 0.000 0.264 196 M C 2.260 178.597 176.300 0.062 0.000 1.063 196 M CA 0.934 56.303 55.300 0.114 0.000 1.119 196 M CB 0.077 32.810 32.600 0.223 0.000 1.377 196 M HN 0.081 nan 8.290 nan 0.000 0.415 197 V N 0.055 119.982 119.914 0.022 0.000 2.379 197 V HA -0.196 3.947 4.120 0.040 0.000 0.245 197 V C 2.516 178.570 176.094 -0.065 0.000 1.044 197 V CA 2.265 64.547 62.300 -0.029 0.000 1.036 197 V CB -0.984 30.760 31.823 -0.132 0.000 0.664 197 V HN 0.623 nan 8.190 nan 0.000 0.453 198 T N -2.995 111.500 114.554 -0.097 0.000 3.057 198 T HA 0.044 4.418 4.350 0.040 0.000 0.254 198 T C 1.056 175.708 174.700 -0.080 0.000 1.094 198 T CA 0.245 62.283 62.100 -0.104 0.000 1.088 198 T CB -0.076 68.702 68.868 -0.150 0.000 0.934 198 T HN 0.494 nan 8.240 nan 0.000 0.497 199 R N -0.276 120.189 120.500 -0.057 0.000 3.776 199 R HA -0.113 4.251 4.340 0.040 0.000 0.312 199 R C -0.038 176.233 176.300 -0.047 0.000 1.181 199 R CA 0.620 56.696 56.100 -0.041 0.000 0.836 199 R CB -2.106 28.167 30.300 -0.046 0.000 1.324 199 R HN 0.523 nan 8.270 nan 0.000 0.501 200 R N -0.038 120.419 120.500 -0.071 0.000 2.604 200 R HA 0.597 4.961 4.340 0.040 0.000 0.270 200 R C -1.022 175.194 176.300 -0.140 0.000 1.052 200 R CA 0.034 56.073 56.100 -0.102 0.000 0.902 200 R CB 1.601 31.821 30.300 -0.134 0.000 1.233 200 R HN 0.194 nan 8.270 nan 0.000 0.455 201 A N 3.955 126.670 122.820 -0.175 0.000 2.511 201 A HA 0.092 4.436 4.320 0.040 0.000 0.242 201 A C 1.026 178.368 177.584 -0.403 0.000 1.069 201 A CA -0.164 51.718 52.037 -0.258 0.000 0.763 201 A CB 0.227 18.912 19.000 -0.524 0.000 1.001 201 A HN 0.905 nan 8.150 nan 0.000 0.498 202 L N 1.067 122.011 121.223 -0.466 0.000 2.005 202 L HA 0.024 4.388 4.340 0.040 0.000 0.207 202 L C -0.107 176.209 176.870 -0.923 0.000 1.072 202 L CA 1.376 55.744 54.840 -0.786 0.000 0.744 202 L CB -0.107 41.327 42.059 -1.042 0.000 0.895 202 L HN 0.742 nan 8.230 nan 0.000 0.433 203 F N 0.246 119.991 119.950 -0.341 0.000 2.660 203 F HA 0.320 4.876 4.527 0.049 0.000 0.352 203 F C -2.098 173.345 175.800 -0.594 0.000 1.257 203 F CA -2.762 55.029 58.000 -0.349 0.000 1.200 203 F CB 0.338 39.234 39.000 -0.173 0.000 1.473 203 F HN -0.058 nan 8.300 nan 0.000 0.561 204 P HA 0.146 nan 4.420 nan 0.000 0.225 204 P C 0.560 177.458 177.300 -0.670 0.000 1.813 204 P CA 0.251 62.403 63.100 -1.580 0.000 1.013 204 P CB 0.365 31.172 31.700 -1.488 0.000 1.961 205 G N 2.080 110.736 108.800 -0.242 0.000 2.483 205 G HA2 0.188 4.172 3.960 0.040 0.000 0.248 205 G HA3 0.188 4.172 3.960 0.040 0.000 0.248 205 G C 0.370 175.398 174.900 0.213 0.000 1.248 205 G CA -0.395 44.712 45.100 0.012 0.000 0.838 205 G HN 0.332 nan 8.290 nan 0.000 0.566 206 D N -1.606 118.860 120.400 0.109 0.000 2.538 206 D HA 0.214 4.878 4.640 0.040 0.000 0.231 206 D C 0.399 176.726 176.300 0.044 0.000 1.229 206 D CA 0.029 54.102 54.000 0.121 0.000 0.828 206 D CB 0.036 40.898 40.800 0.102 0.000 1.035 206 D HN 0.534 nan 8.370 nan 0.000 0.495 207 S N -1.828 113.878 115.700 0.010 0.000 2.622 207 S HA 0.184 4.678 4.470 0.040 0.000 0.275 207 S C 0.380 174.936 174.600 -0.073 0.000 1.112 207 S CA -0.827 57.353 58.200 -0.033 0.000 0.837 207 S CB 1.068 64.236 63.200 -0.053 0.000 1.082 207 S HN -0.123 nan 8.310 nan 0.000 0.456 208 E N 0.037 120.186 120.200 -0.086 0.000 2.085 208 E HA -0.123 4.250 4.350 0.040 0.000 0.194 208 E C 1.510 177.976 176.600 -0.225 0.000 0.994 208 E CA 1.489 57.818 56.400 -0.120 0.000 0.801 208 E CB -0.223 29.425 29.700 -0.087 0.000 0.743 208 E HN 0.556 nan 8.360 nan 0.000 0.453 209 I N 1.416 121.818 120.570 -0.280 0.000 2.439 209 I HA -0.188 4.006 4.170 0.040 0.000 0.251 209 I C 1.835 177.569 176.117 -0.639 0.000 1.139 209 I CA 1.329 62.306 61.300 -0.539 0.000 1.438 209 I CB -0.041 37.635 38.000 -0.541 0.000 1.085 209 I HN -0.036 nan 8.210 nan 0.000 0.427 210 D N -0.731 119.462 120.400 -0.344 0.000 2.144 210 D HA -0.255 4.409 4.640 0.040 0.000 0.200 210 D C 2.135 178.308 176.300 -0.211 0.000 0.978 210 D CA 1.038 54.908 54.000 -0.217 0.000 0.833 210 D CB 0.009 40.748 40.800 -0.102 0.000 0.961 210 D HN 0.275 nan 8.370 nan 0.000 0.470 211 Q N -0.232 119.448 119.800 -0.200 0.000 2.020 211 Q HA -0.097 4.267 4.340 0.040 0.000 0.202 211 Q C 1.975 177.783 176.000 -0.319 0.000 0.982 211 Q CA 1.136 56.834 55.803 -0.175 0.000 0.838 211 Q CB -0.695 27.983 28.738 -0.100 0.000 0.899 211 Q HN 0.339 nan 8.270 nan 0.000 0.423 212 L N -0.417 120.544 121.223 -0.437 0.000 2.042 212 L HA -0.119 4.245 4.340 0.040 0.000 0.210 212 L C 1.997 178.292 176.870 -0.958 0.000 1.076 212 L CA 1.693 56.104 54.840 -0.716 0.000 0.749 212 L CB -0.842 40.767 42.059 -0.751 0.000 0.893 212 L HN 0.280 nan 8.230 nan 0.000 0.432 213 F N -0.244 119.219 119.950 -0.812 0.000 2.234 213 F HA -0.085 4.465 4.527 0.038 0.000 0.299 213 F C 2.613 177.989 175.800 -0.706 0.000 1.087 213 F CA 0.808 58.367 58.000 -0.736 0.000 1.340 213 F CB -0.885 37.899 39.000 -0.359 0.000 1.031 213 F HN 0.137 nan 8.300 nan 0.000 0.500 214 R N 0.001 120.313 120.500 -0.312 0.000 2.092 214 R HA -0.085 4.279 4.340 0.040 0.000 0.231 214 R C 2.275 178.403 176.300 -0.287 0.000 1.119 214 R CA 1.156 57.107 56.100 -0.249 0.000 0.970 214 R CB -0.379 29.857 30.300 -0.107 0.000 0.864 214 R HN 0.246 nan 8.270 nan 0.000 0.440 215 I N 0.163 120.431 120.570 -0.503 0.000 2.226 215 I HA -0.277 3.917 4.170 0.040 0.000 0.245 215 I C 1.770 177.878 176.117 -0.016 0.000 1.100 215 I CA 1.154 62.077 61.300 -0.627 0.000 1.374 215 I CB -0.279 37.443 38.000 -0.463 0.000 1.057 215 I HN 0.052 nan 8.210 nan 0.000 0.413 216 F N 1.455 121.329 119.950 -0.127 0.000 2.134 216 F HA -0.158 4.394 4.527 0.042 0.000 0.299 216 F C 2.681 178.376 175.800 -0.174 0.000 1.097 216 F CA 1.240 59.230 58.000 -0.016 0.000 1.264 216 F CB -1.296 37.714 39.000 0.017 0.000 1.001 216 F HN 0.024 nan 8.300 nan 0.000 0.479 217 R N -0.801 119.450 120.500 -0.415 0.000 2.120 217 R HA -0.104 4.260 4.340 0.040 0.000 0.234 217 R C 2.023 178.245 176.300 -0.130 0.000 1.123 217 R CA 1.774 57.545 56.100 -0.549 0.000 0.975 217 R CB -0.687 29.165 30.300 -0.746 0.000 0.866 217 R HN 0.215 nan 8.270 nan 0.000 0.446 218 T N 0.257 114.797 114.554 -0.023 0.000 2.953 218 T HA 0.059 4.433 4.350 0.040 0.000 0.247 218 T C 1.162 175.901 174.700 0.065 0.000 1.029 218 T CA 0.566 62.684 62.100 0.030 0.000 1.144 218 T CB 0.155 69.118 68.868 0.158 0.000 0.870 218 T HN -0.032 nan 8.240 nan 0.000 0.446 219 L N 0.642 121.958 121.223 0.155 0.000 2.607 219 L HA 0.441 4.805 4.340 0.040 0.000 0.228 219 L C 1.184 178.274 176.870 0.366 0.000 1.123 219 L CA 0.359 55.335 54.840 0.227 0.000 0.890 219 L CB -0.871 41.268 42.059 0.134 0.000 1.103 219 L HN 0.436 nan 8.230 nan 0.000 0.468 220 G N -0.672 108.325 108.800 0.328 0.000 2.721 220 G HA2 -0.204 3.780 3.960 0.040 0.000 0.686 220 G HA3 -0.204 3.780 3.960 0.040 0.000 0.686 220 G C -0.117 174.940 174.900 0.262 0.000 1.236 220 G CA -0.558 44.725 45.100 0.304 0.000 0.786 220 G HN -0.041 nan 8.290 nan 0.000 0.616 221 T N 5.019 119.630 114.554 0.095 0.000 2.817 221 T HA 0.462 4.836 4.350 0.040 0.000 0.295 221 T C -1.148 173.349 174.700 -0.337 0.000 0.958 221 T CA 0.250 62.150 62.100 -0.333 0.000 1.157 221 T CB 1.034 69.777 68.868 -0.208 0.000 0.898 221 T HN 0.652 nan 8.240 nan 0.000 0.536 222 P HA 0.248 nan 4.420 nan 0.000 0.271 222 P C -0.922 176.241 177.300 -0.228 0.000 1.218 222 P CA -0.288 62.507 63.100 -0.508 0.000 0.780 222 P CB 0.795 32.023 31.700 -0.787 0.000 0.901 223 D N -0.184 120.143 120.400 -0.122 0.000 2.798 223 D HA 0.162 4.826 4.640 0.040 0.000 0.308 223 D C 0.753 177.001 176.300 -0.086 0.000 1.187 223 D CA -0.560 53.378 54.000 -0.104 0.000 1.033 223 D CB 0.049 40.821 40.800 -0.046 0.000 1.445 223 D HN 0.092 nan 8.370 nan 0.000 0.550 224 E N -0.461 119.682 120.200 -0.096 0.000 2.265 224 E HA -0.036 4.338 4.350 0.040 0.000 0.196 224 E C 1.914 178.514 176.600 0.001 0.000 0.996 224 E CA 0.485 56.844 56.400 -0.068 0.000 0.832 224 E CB -0.105 29.549 29.700 -0.077 0.000 0.756 224 E HN 0.348 nan 8.360 nan 0.000 0.491 225 V N 1.066 120.987 119.914 0.012 0.000 2.229 225 V HA -0.204 3.940 4.120 0.040 0.000 0.243 225 V C 2.609 178.741 176.094 0.063 0.000 1.042 225 V CA 1.863 64.183 62.300 0.033 0.000 1.000 225 V CB -0.732 31.109 31.823 0.031 0.000 0.637 225 V HN 0.244 nan 8.190 nan 0.000 0.446 226 V N -4.144 115.824 119.914 0.090 0.000 2.871 226 V HA -0.016 4.128 4.120 0.040 0.000 0.256 226 V C 0.827 177.047 176.094 0.210 0.000 1.082 226 V CA 0.802 63.180 62.300 0.130 0.000 1.105 226 V CB -0.179 31.753 31.823 0.182 0.000 0.713 226 V HN 0.611 nan 8.190 nan 0.000 0.473 227 W N 3.586 124.871 121.300 -0.025 0.000 2.330 227 W HA 0.566 5.249 4.660 0.039 0.000 0.286 227 W C -3.123 173.364 176.519 -0.054 0.000 1.019 227 W CA -3.347 53.986 57.345 -0.021 0.000 1.485 227 W CB 0.951 30.387 29.460 -0.040 0.000 1.457 227 W HN 0.099 nan 8.180 nan 0.000 0.359 228 P HA 0.173 nan 4.420 nan 0.000 0.263 228 P C 0.916 178.233 177.300 0.028 0.000 1.195 228 P CA 1.911 65.065 63.100 0.090 0.000 0.762 228 P CB 0.919 32.673 31.700 0.091 0.000 0.799 229 G N 2.134 110.860 108.800 -0.123 0.000 2.213 229 G HA2 -0.330 3.654 3.960 0.040 0.000 0.236 229 G HA3 -0.330 3.654 3.960 0.040 0.000 0.236 229 G C 0.900 175.549 174.900 -0.419 0.000 0.991 229 G CA 0.123 45.112 45.100 -0.185 0.000 0.629 229 G HN 0.480 nan 8.290 nan 0.000 0.517 230 V N 2.043 121.527 119.914 -0.716 0.000 2.324 230 V HA -0.182 3.962 4.120 0.040 0.000 0.250 230 V C 3.096 178.633 176.094 -0.927 0.000 1.060 230 V CA 4.118 65.762 62.300 -1.093 0.000 1.042 230 V CB -0.684 30.389 31.823 -1.250 0.000 0.650 230 V HN 1.148 nan 8.190 nan 0.000 0.450 231 T N -3.211 110.795 114.554 -0.915 0.000 3.025 231 T HA -0.093 4.281 4.350 0.040 0.000 0.270 231 T C 1.650 176.094 174.700 -0.427 0.000 1.126 231 T CA 1.509 62.971 62.100 -1.063 0.000 1.105 231 T CB -0.339 68.167 68.868 -0.604 0.000 0.884 231 T HN 0.472 nan 8.240 nan 0.000 0.522 232 S N 0.648 116.160 115.700 -0.313 0.000 2.575 232 S HA 0.361 4.855 4.470 0.040 0.000 0.215 232 S C 0.766 175.305 174.600 -0.102 0.000 0.966 232 S CA -0.278 57.834 58.200 -0.148 0.000 0.911 232 S CB -0.252 62.878 63.200 -0.117 0.000 0.780 232 S HN 0.442 nan 8.310 nan 0.000 0.514 233 M N 1.993 121.505 119.600 -0.146 0.000 2.249 233 M HA 0.100 4.604 4.480 0.040 0.000 0.340 233 M C -1.594 174.723 176.300 0.029 0.000 1.166 233 M CA -1.481 53.782 55.300 -0.061 0.000 1.115 233 M CB -0.512 32.029 32.600 -0.099 0.000 1.606 233 M HN -0.127 nan 8.290 nan 0.000 0.448 234 P HA -0.179 nan 4.420 nan 0.000 0.216 234 P C 0.284 177.615 177.300 0.051 0.000 1.157 234 P CA 1.543 64.664 63.100 0.035 0.000 0.880 234 P CB 0.200 31.916 31.700 0.028 0.000 0.791 235 D N -3.341 117.111 120.400 0.086 0.000 2.368 235 D HA 0.033 4.697 4.640 0.040 0.000 0.218 235 D C 0.153 176.549 176.300 0.159 0.000 1.112 235 D CA -0.232 53.829 54.000 0.101 0.000 0.834 235 D CB -0.422 40.444 40.800 0.112 0.000 0.953 235 D HN 0.229 nan 8.370 nan 0.000 0.505 236 Y N 2.289 122.606 120.300 0.030 0.000 2.359 236 Y HA 0.161 4.735 4.550 0.039 0.000 0.330 236 Y C -0.111 175.572 175.900 -0.361 0.000 1.143 236 Y CA -0.110 57.986 58.100 -0.007 0.000 1.318 236 Y CB 0.549 38.983 38.460 -0.043 0.000 1.234 236 Y HN -0.371 nan 8.280 nan 0.000 0.522 237 K N 7.725 127.016 120.400 -1.848 0.000 2.413 237 K HA 0.278 4.622 4.320 0.040 0.000 0.257 237 K C -2.381 173.345 176.600 -1.455 0.000 0.946 237 K CA -2.112 53.337 56.287 -1.395 0.000 0.823 237 K CB 1.589 33.358 32.500 -1.219 0.000 1.109 237 K HN 0.407 nan 8.250 nan 0.000 0.427 238 P HA -0.150 nan 4.420 nan 0.000 0.223 238 P C 0.850 177.983 177.300 -0.279 0.000 1.144 238 P CA 1.144 64.054 63.100 -0.316 0.000 0.783 238 P CB 0.299 31.938 31.700 -0.101 0.000 0.771 239 S N -2.619 112.884 115.700 -0.329 0.000 2.603 239 S HA 0.040 4.534 4.470 0.040 0.000 0.220 239 S C 0.521 175.092 174.600 -0.048 0.000 0.967 239 S CA -0.281 57.820 58.200 -0.166 0.000 0.920 239 S CB -1.082 62.045 63.200 -0.121 0.000 0.773 239 S HN -0.143 nan 8.310 nan 0.000 0.529 240 F N 3.510 123.396 119.950 -0.107 0.000 2.572 240 F HA 0.368 4.921 4.527 0.043 0.000 0.370 240 F C -1.884 173.812 175.800 -0.172 0.000 1.103 240 F CA -2.534 55.465 58.000 -0.001 0.000 1.286 240 F CB -0.712 38.347 39.000 0.098 0.000 1.105 240 F HN 0.053 nan 8.300 nan 0.000 0.583 241 P HA 0.076 nan 4.420 nan 0.000 0.269 241 P C -0.981 176.014 177.300 -0.508 0.000 1.215 241 P CA -0.230 62.512 63.100 -0.597 0.000 0.780 241 P CB 0.467 31.369 31.700 -1.329 0.000 0.898 242 K N 1.948 122.074 120.400 -0.456 0.000 2.299 242 K HA 0.232 4.576 4.320 0.040 0.000 0.268 242 K C -0.630 175.828 176.600 -0.236 0.000 1.075 242 K CA -0.273 55.873 56.287 -0.235 0.000 0.936 242 K CB 0.653 33.069 32.500 -0.140 0.000 1.228 242 K HN 0.479 nan 8.250 nan 0.000 0.454 243 W N 1.306 122.580 121.300 -0.044 0.000 2.449 243 W HA 0.413 5.100 4.660 0.046 0.000 0.331 243 W C 0.330 176.859 176.519 0.017 0.000 1.119 243 W CA -0.985 56.356 57.345 -0.006 0.000 1.240 243 W CB 1.457 30.933 29.460 0.026 0.000 1.251 243 W HN 0.477 nan 8.180 nan 0.000 0.576 244 A N 3.059 126.039 122.820 0.267 0.000 2.322 244 A HA 0.426 4.770 4.320 0.040 0.000 0.269 244 A C 0.134 177.827 177.584 0.183 0.000 1.094 244 A CA -0.584 51.557 52.037 0.173 0.000 0.807 244 A CB 0.445 19.518 19.000 0.122 0.000 1.047 244 A HN 0.675 nan 8.150 nan 0.000 0.487 245 R N 1.468 122.064 120.500 0.160 0.000 2.389 245 R HA 0.164 4.528 4.340 0.040 0.000 0.295 245 R C -0.357 176.013 176.300 0.116 0.000 1.075 245 R CA -0.339 55.858 56.100 0.162 0.000 1.005 245 R CB 0.364 30.776 30.300 0.187 0.000 0.987 245 R HN 0.782 nan 8.270 nan 0.000 0.452 246 Q N 1.768 121.614 119.800 0.077 0.000 2.317 246 Q HA 0.070 4.434 4.340 0.040 0.000 0.229 246 Q C -0.559 175.462 176.000 0.036 0.000 0.984 246 Q CA -0.005 55.813 55.803 0.024 0.000 0.911 246 Q CB 0.775 29.485 28.738 -0.047 0.000 1.217 246 Q HN 0.617 nan 8.270 nan 0.000 0.501 247 D N 0.056 120.471 120.400 0.024 0.000 2.210 247 D HA 0.089 4.753 4.640 0.040 0.000 0.249 247 D C 0.336 176.657 176.300 0.035 0.000 1.078 247 D CA -0.271 53.775 54.000 0.078 0.000 0.875 247 D CB 0.625 41.459 40.800 0.056 0.000 1.175 247 D HN 0.285 nan 8.370 nan 0.000 0.440 248 F N 1.338 121.263 119.950 -0.042 0.000 2.365 248 F HA -0.185 4.367 4.527 0.041 0.000 0.300 248 F C 2.695 178.439 175.800 -0.094 0.000 1.090 248 F CA 0.910 58.861 58.000 -0.083 0.000 1.408 248 F CB -0.234 38.706 39.000 -0.101 0.000 1.060 248 F HN 0.383 nan 8.300 nan 0.000 0.534 249 S N -0.371 115.379 115.700 0.083 0.000 2.419 249 S HA -0.255 4.238 4.470 0.040 0.000 0.233 249 S C 2.013 176.593 174.600 -0.034 0.000 1.016 249 S CA 1.286 59.496 58.200 0.016 0.000 0.974 249 S CB -0.525 62.685 63.200 0.016 0.000 0.786 249 S HN 0.492 nan 8.310 nan 0.000 0.492 250 K N 0.755 121.124 120.400 -0.053 0.000 2.243 250 K HA 0.120 4.464 4.320 0.040 0.000 0.201 250 K C 1.714 178.229 176.600 -0.141 0.000 1.051 250 K CA 0.741 56.978 56.287 -0.084 0.000 0.970 250 K CB -0.003 32.454 32.500 -0.072 0.000 0.755 250 K HN 0.341 nan 8.250 nan 0.000 0.465 251 V N 0.952 120.741 119.914 -0.208 0.000 2.407 251 V HA -0.103 4.041 4.120 0.040 0.000 0.245 251 V C 1.464 177.398 176.094 -0.267 0.000 1.041 251 V CA 1.325 63.444 62.300 -0.303 0.000 1.040 251 V CB 0.655 32.154 31.823 -0.540 0.000 0.671 251 V HN 0.322 nan 8.190 nan 0.000 0.455 252 V N -1.620 118.166 119.914 -0.214 0.000 2.727 252 V HA 0.464 4.608 4.120 0.040 0.000 0.336 252 V C -2.418 173.586 176.094 -0.150 0.000 1.228 252 V CA -1.792 60.384 62.300 -0.206 0.000 1.270 252 V CB 0.077 31.741 31.823 -0.264 0.000 1.486 252 V HN 0.304 nan 8.190 nan 0.000 0.638 253 P HA 0.352 nan 4.420 nan 0.000 0.274 253 P C -2.290 174.962 177.300 -0.081 0.000 1.231 253 P CA -1.158 61.892 63.100 -0.082 0.000 0.790 253 P CB 1.147 32.807 31.700 -0.067 0.000 0.951 254 P HA 0.189 nan 4.420 nan 0.000 0.248 254 P C 0.077 177.359 177.300 -0.030 0.000 1.708 254 P CA -0.510 62.566 63.100 -0.039 0.000 1.062 254 P CB -0.023 31.662 31.700 -0.025 0.000 1.562 255 L N 2.395 123.582 121.223 -0.059 0.000 2.525 255 L HA 0.034 4.397 4.340 0.040 0.000 0.278 255 L C 0.453 177.304 176.870 -0.031 0.000 1.218 255 L CA 0.346 55.153 54.840 -0.055 0.000 0.878 255 L CB -0.163 41.790 42.059 -0.176 0.000 1.127 255 L HN 0.070 nan 8.230 nan 0.000 0.492 256 D N 1.902 122.317 120.400 0.026 0.000 2.384 256 D HA 0.036 4.700 4.640 0.040 0.000 0.244 256 D C 0.894 177.195 176.300 0.001 0.000 1.251 256 D CA -0.099 53.921 54.000 0.033 0.000 0.961 256 D CB 0.363 41.214 40.800 0.086 0.000 1.116 256 D HN 0.629 nan 8.370 nan 0.000 0.484 257 E N -0.252 119.957 120.200 0.014 0.000 2.070 257 E HA -0.263 4.110 4.350 0.040 0.000 0.197 257 E C 1.131 177.733 176.600 0.003 0.000 1.004 257 E CA 1.887 58.287 56.400 0.001 0.000 0.805 257 E CB -0.392 29.316 29.700 0.013 0.000 0.744 257 E HN 0.495 nan 8.360 nan 0.000 0.451 258 D N -0.713 119.728 120.400 0.067 0.000 2.117 258 D HA -0.088 4.576 4.640 0.040 0.000 0.198 258 D C 1.875 178.127 176.300 -0.080 0.000 0.982 258 D CA 1.472 55.563 54.000 0.151 0.000 0.828 258 D CB -0.707 40.269 40.800 0.295 0.000 0.967 258 D HN 0.401 nan 8.370 nan 0.000 0.464 259 G N 0.987 109.588 108.800 -0.330 0.000 2.418 259 G HA2 -0.271 3.712 3.960 0.040 0.000 0.217 259 G HA3 -0.271 3.712 3.960 0.040 0.000 0.217 259 G C 1.716 176.330 174.900 -0.477 0.000 1.158 259 G CA 0.362 44.928 45.100 -0.890 0.000 0.771 259 G HN 0.229 nan 8.290 nan 0.000 0.545 260 R N 0.295 120.623 120.500 -0.285 0.000 2.092 260 R HA -0.015 4.349 4.340 0.040 0.000 0.231 260 R C 2.877 178.986 176.300 -0.319 0.000 1.119 260 R CA 1.259 57.215 56.100 -0.239 0.000 0.970 260 R CB -0.478 29.753 30.300 -0.115 0.000 0.864 260 R HN 0.416 nan 8.270 nan 0.000 0.440 261 S N 1.178 116.745 115.700 -0.221 0.000 2.368 261 S HA -0.125 4.369 4.470 0.040 0.000 0.225 261 S C 1.927 176.371 174.600 -0.261 0.000 1.030 261 S CA 0.992 59.090 58.200 -0.170 0.000 0.999 261 S CB -0.116 63.108 63.200 0.040 0.000 0.844 261 S HN 0.236 nan 8.310 nan 0.000 0.459 262 L N 1.375 122.338 121.223 -0.433 0.000 2.027 262 L HA 0.115 4.479 4.340 0.040 0.000 0.206 262 L C 2.199 178.869 176.870 -0.333 0.000 1.074 262 L CA 1.815 56.282 54.840 -0.620 0.000 0.745 262 L CB -1.040 40.477 42.059 -0.904 0.000 0.898 262 L HN 0.454 nan 8.230 nan 0.000 0.433 263 L N -0.895 120.178 121.223 -0.250 0.000 2.042 263 L HA -0.197 4.166 4.340 0.040 0.000 0.210 263 L C 2.688 179.369 176.870 -0.314 0.000 1.076 263 L CA 2.153 56.894 54.840 -0.165 0.000 0.749 263 L CB -1.033 40.904 42.059 -0.203 0.000 0.893 263 L HN 0.476 nan 8.230 nan 0.000 0.432 264 S N -1.166 114.160 115.700 -0.623 0.000 2.370 264 S HA -0.259 4.235 4.470 0.040 0.000 0.226 264 S C 1.946 176.155 174.600 -0.652 0.000 1.033 264 S CA 1.702 59.385 58.200 -0.862 0.000 1.011 264 S CB -0.236 62.375 63.200 -0.982 0.000 0.852 264 S HN 0.705 nan 8.310 nan 0.000 0.457 265 Q N -0.347 119.105 119.800 -0.579 0.000 2.230 265 Q HA 0.081 4.445 4.340 0.040 0.000 0.202 265 Q C 2.117 177.894 176.000 -0.373 0.000 0.963 265 Q CA 1.136 56.547 55.803 -0.653 0.000 0.866 265 Q CB -0.140 28.416 28.738 -0.303 0.000 0.931 265 Q HN 0.602 nan 8.270 nan 0.000 0.452 266 M N -0.426 119.034 119.600 -0.234 0.000 2.419 266 M HA -0.054 4.450 4.480 0.040 0.000 0.264 266 M C 0.528 176.760 176.300 -0.115 0.000 1.082 266 M CA 0.654 55.895 55.300 -0.097 0.000 1.119 266 M CB 0.405 32.977 32.600 -0.047 0.000 1.398 266 M HN 0.091 nan 8.290 nan 0.000 0.453 267 L N -0.911 120.185 121.223 -0.211 0.000 2.872 267 L HA 0.221 4.584 4.340 0.040 0.000 0.245 267 L C 0.124 177.007 176.870 0.022 0.000 1.211 267 L CA 0.079 54.753 54.840 -0.278 0.000 1.013 267 L CB -1.226 40.647 42.059 -0.310 0.000 1.326 267 L HN 0.153 nan 8.230 nan 0.000 0.525 268 H N -2.020 117.069 119.070 0.032 0.000 2.897 268 H HA -0.056 4.525 4.556 0.041 0.000 0.347 268 H C 0.556 175.910 175.328 0.043 0.000 1.068 268 H CA -0.039 56.028 56.048 0.031 0.000 1.426 268 H CB 1.049 30.821 29.762 0.017 0.000 1.410 268 H HN 0.053 nan 8.280 nan 0.000 0.597 269 Y N 0.585 120.952 120.300 0.111 0.000 2.163 269 Y HA -0.184 4.391 4.550 0.041 0.000 0.288 269 Y C 1.357 176.649 175.900 -1.013 0.000 1.136 269 Y CA 1.205 59.133 58.100 -0.287 0.000 1.147 269 Y CB -0.017 38.402 38.460 -0.068 0.000 0.987 269 Y HN 0.631 nan 8.280 nan 0.000 0.509 270 D N 0.464 120.517 120.400 -0.579 0.000 2.358 270 D HA 0.032 4.695 4.640 0.040 0.000 0.258 270 D C -1.946 174.164 176.300 -0.315 0.000 1.223 270 D CA -1.901 51.678 54.000 -0.701 0.000 0.886 270 D CB 1.272 41.926 40.800 -0.243 0.000 1.120 270 D HN 0.040 nan 8.370 nan 0.000 0.482 271 P HA -0.122 nan 4.420 nan 0.000 0.217 271 P C 0.372 177.685 177.300 0.021 0.000 1.148 271 P CA 1.134 64.205 63.100 -0.048 0.000 0.828 271 P CB 0.264 31.986 31.700 0.037 0.000 0.783 272 N N -1.271 117.443 118.700 0.023 0.000 2.446 272 N HA -0.023 4.741 4.740 0.040 0.000 0.179 272 N C 1.372 176.912 175.510 0.050 0.000 1.054 272 N CA 0.684 53.763 53.050 0.048 0.000 0.905 272 N CB -0.211 38.311 38.487 0.058 0.000 0.973 272 N HN 0.185 nan 8.380 nan 0.000 0.448 273 K N 0.186 120.608 120.400 0.036 0.000 2.284 273 K HA 0.106 4.450 4.320 0.040 0.000 0.198 273 K C 0.524 177.246 176.600 0.203 0.000 1.048 273 K CA -0.135 56.193 56.287 0.067 0.000 0.987 273 K CB 0.372 32.832 32.500 -0.067 0.000 0.800 273 K HN 0.062 nan 8.250 nan 0.000 0.486 274 R N 2.248 122.853 120.500 0.175 0.000 2.538 274 R HA 0.026 4.390 4.340 0.040 0.000 0.282 274 R C 0.008 176.389 176.300 0.136 0.000 1.009 274 R CA 0.006 56.215 56.100 0.182 0.000 1.063 274 R CB 0.145 30.536 30.300 0.151 0.000 0.945 274 R HN 0.108 nan 8.270 nan 0.000 0.414 275 I N 3.426 124.056 120.570 0.101 0.000 2.752 275 I HA -0.094 4.100 4.170 0.040 0.000 0.287 275 I C 0.366 176.549 176.117 0.109 0.000 1.188 275 I CA 0.547 61.905 61.300 0.096 0.000 1.427 275 I CB 0.721 38.761 38.000 0.067 0.000 1.365 275 I HN 0.813 nan 8.210 nan 0.000 0.585 276 S N 5.732 121.500 115.700 0.112 0.000 2.652 276 S HA 0.449 4.943 4.470 0.040 0.000 0.270 276 S C 0.999 175.679 174.600 0.133 0.000 1.243 276 S CA -0.217 58.059 58.200 0.127 0.000 0.999 276 S CB 1.684 64.949 63.200 0.109 0.000 0.973 276 S HN 0.805 nan 8.310 nan 0.000 0.544 277 A N 1.521 124.437 122.820 0.159 0.000 1.883 277 A HA -0.102 4.242 4.320 0.040 0.000 0.217 277 A C 2.180 179.800 177.584 0.061 0.000 1.186 277 A CA 1.831 53.929 52.037 0.102 0.000 0.624 277 A CB -1.015 18.030 19.000 0.074 0.000 0.822 277 A HN 0.943 nan 8.150 nan 0.000 0.444 278 K N -0.490 119.951 120.400 0.068 0.000 2.009 278 K HA -0.142 4.202 4.320 0.040 0.000 0.210 278 K C 2.165 178.813 176.600 0.079 0.000 1.049 278 K CA 1.361 57.678 56.287 0.051 0.000 0.929 278 K CB -0.334 32.198 32.500 0.053 0.000 0.714 278 K HN 0.393 nan 8.250 nan 0.000 0.440 279 A N 0.710 123.590 122.820 0.100 0.000 1.972 279 A HA -0.070 4.274 4.320 0.040 0.000 0.219 279 A C 2.216 179.908 177.584 0.180 0.000 1.169 279 A CA 1.708 53.820 52.037 0.125 0.000 0.635 279 A CB -0.589 18.482 19.000 0.118 0.000 0.810 279 A HN 0.478 nan 8.150 nan 0.000 0.446 280 A N -0.123 122.803 122.820 0.178 0.000 1.933 280 A HA -0.014 4.330 4.320 0.040 0.000 0.218 280 A C 2.061 179.863 177.584 0.363 0.000 1.175 280 A CA 1.351 53.544 52.037 0.259 0.000 0.628 280 A CB -0.553 18.565 19.000 0.196 0.000 0.814 280 A HN 0.477 nan 8.150 nan 0.000 0.444 281 L N -0.992 120.342 121.223 0.184 0.000 2.191 281 L HA -0.159 4.205 4.340 0.040 0.000 0.212 281 L C 2.671 179.742 176.870 0.334 0.000 1.103 281 L CA 0.930 55.858 54.840 0.145 0.000 0.769 281 L CB -0.314 41.721 42.059 -0.040 0.000 0.908 281 L HN 0.430 nan 8.230 nan 0.000 0.438 282 A N -2.373 120.616 122.820 0.282 0.000 2.251 282 A HA -0.038 4.306 4.320 0.040 0.000 0.209 282 A C 0.915 178.662 177.584 0.272 0.000 1.187 282 A CA -0.160 52.022 52.037 0.242 0.000 0.823 282 A CB -0.592 18.500 19.000 0.153 0.000 0.846 282 A HN 0.298 nan 8.150 nan 0.000 0.486 283 H N 1.362 120.613 119.070 0.302 0.000 2.897 283 H HA 0.059 4.640 4.556 0.042 0.000 0.347 283 H C -1.434 174.015 175.328 0.203 0.000 1.068 283 H CA -0.751 55.438 56.048 0.235 0.000 1.426 283 H CB 1.228 31.139 29.762 0.248 0.000 1.410 283 H HN 0.116 nan 8.280 nan 0.000 0.597 284 P HA -0.194 nan 4.420 nan 0.000 0.223 284 P C 1.483 178.848 177.300 0.109 0.000 1.144 284 P CA 0.785 63.872 63.100 -0.022 0.000 0.783 284 P CB -0.199 31.425 31.700 -0.127 0.000 0.771 285 F N 0.561 120.572 119.950 0.102 0.000 2.250 285 F HA -0.108 4.441 4.527 0.037 0.000 0.301 285 F C 1.460 177.059 175.800 -0.335 0.000 1.077 285 F CA 1.146 59.060 58.000 -0.144 0.000 1.348 285 F CB -0.729 38.068 39.000 -0.340 0.000 1.040 285 F HN -0.256 nan 8.300 nan 0.000 0.509 286 F N -0.233 119.707 119.950 -0.017 0.000 2.765 286 F HA 0.113 4.662 4.527 0.037 0.000 0.302 286 F C 2.100 177.731 175.800 -0.283 0.000 1.111 286 F CA 0.038 57.868 58.000 -0.284 0.000 1.359 286 F CB -0.943 37.936 39.000 -0.202 0.000 1.097 286 F HN -0.069 nan 8.300 nan 0.000 0.577 287 Q N 1.312 121.088 119.800 -0.041 0.000 2.096 287 Q HA -0.234 4.130 4.340 0.040 0.000 0.208 287 Q C 1.179 177.119 176.000 -0.099 0.000 0.993 287 Q CA 2.168 57.941 55.803 -0.050 0.000 0.862 287 Q CB -0.339 28.378 28.738 -0.036 0.000 0.915 287 Q HN 0.462 nan 8.270 nan 0.000 0.416 288 D N -1.521 118.792 120.400 -0.144 0.000 2.525 288 D HA 0.070 4.734 4.640 0.040 0.000 0.229 288 D C -0.210 175.978 176.300 -0.186 0.000 1.202 288 D CA -0.345 53.570 54.000 -0.142 0.000 0.828 288 D CB -0.402 40.326 40.800 -0.121 0.000 1.008 288 D HN 0.062 nan 8.370 nan 0.000 0.493 289 V N 1.211 120.978 119.914 -0.246 0.000 2.763 289 V HA 0.397 4.541 4.120 0.040 0.000 0.306 289 V C 0.406 176.371 176.094 -0.215 0.000 1.059 289 V CA 0.840 62.968 62.300 -0.287 0.000 1.138 289 V CB 0.853 32.352 31.823 -0.541 0.000 0.940 289 V HN 0.645 nan 8.190 nan 0.000 0.489 290 T N 3.068 117.532 114.554 -0.149 0.000 2.716 290 T HA 0.492 4.866 4.350 0.040 0.000 0.286 290 T C -0.601 174.069 174.700 -0.050 0.000 1.052 290 T CA -0.856 61.191 62.100 -0.088 0.000 1.024 290 T CB 1.630 70.456 68.868 -0.070 0.000 1.349 290 T HN 0.636 nan 8.240 nan 0.000 0.525 291 K N 2.153 122.538 120.400 -0.024 0.000 2.762 291 K HA 0.369 4.712 4.320 0.040 0.000 0.180 291 K C -2.362 174.230 176.600 -0.013 0.000 1.067 291 K CA -1.668 54.617 56.287 -0.002 0.000 0.973 291 K CB 0.468 32.983 32.500 0.024 0.000 1.290 291 K HN 0.531 nan 8.250 nan 0.000 0.604 292 P HA 0.056 nan 4.420 nan 0.000 0.274 292 P C -0.330 176.960 177.300 -0.018 0.000 1.246 292 P CA -0.514 62.573 63.100 -0.023 0.000 0.795 292 P CB 1.078 32.761 31.700 -0.028 0.000 1.006 293 V N -1.121 118.793 119.914 -0.001 0.000 2.407 293 V HA 0.414 4.558 4.120 0.040 0.000 0.278 293 V C -1.798 174.311 176.094 0.025 0.000 1.037 293 V CA -2.037 60.259 62.300 -0.008 0.000 0.900 293 V CB 0.472 32.276 31.823 -0.030 0.000 0.983 293 V HN 0.530 nan 8.190 nan 0.000 0.459 294 P HA 0.253 nan 4.420 nan 0.000 0.273 294 P C -0.930 176.434 177.300 0.107 0.000 1.250 294 P CA -0.146 63.005 63.100 0.086 0.000 0.793 294 P CB 0.562 32.210 31.700 -0.088 0.000 1.011 295 H N 0.472 119.631 119.070 0.149 0.000 2.628 295 H HA 0.389 4.969 4.556 0.039 0.000 0.250 295 H C -0.428 175.031 175.328 0.218 0.000 1.442 295 H CA -0.347 55.788 56.048 0.147 0.000 1.282 295 H CB -0.647 29.201 29.762 0.144 0.000 1.487 295 H HN 0.158 nan 8.280 nan 0.000 0.544 296 L N -0.192 121.114 121.223 0.138 0.000 2.365 296 L HA 0.701 5.065 4.340 0.040 0.000 0.273 296 L C -0.186 176.726 176.870 0.071 0.000 1.000 296 L CA -1.349 53.573 54.840 0.136 0.000 0.819 296 L CB 1.673 43.718 42.059 -0.023 0.000 1.284 296 L HN 0.075 nan 8.230 nan 0.000 0.418 297 R N 2.795 123.356 120.500 0.102 0.000 2.229 297 R HA 0.746 5.110 4.340 0.040 0.000 0.332 297 R C -1.193 175.149 176.300 0.070 0.000 0.989 297 R CA -0.349 55.792 56.100 0.069 0.000 0.842 297 R CB 0.157 30.503 30.300 0.078 0.000 1.119 297 R HN 0.887 nan 8.270 nan 0.000 0.456 298 L N 0.000 121.254 121.223 0.052 0.000 2.949 298 L HA 0.000 4.364 4.340 0.040 0.000 0.249 298 L CA 0.000 54.893 54.840 0.089 0.000 0.813 298 L CB 0.000 42.110 42.059 0.085 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502