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 2c6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF 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 KPVPHL 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.258 32.600 -0.570 0.000 1.302 2 E N 0.216 120.379 120.200 -0.061 0.000 2.482 2 E HA 0.004 4.380 4.350 0.042 0.000 0.196 2 E C -0.113 176.419 176.600 -0.113 0.000 1.047 2 E CA 1.120 57.478 56.400 -0.070 0.000 0.869 2 E CB -0.478 29.183 29.700 -0.065 0.000 0.836 2 E HN 0.859 nan 8.360 nan 0.000 0.520 3 N N 0.308 118.897 118.700 -0.186 0.000 2.322 3 N HA 0.136 4.901 4.740 0.042 0.000 0.194 3 N C -0.821 174.261 175.510 -0.714 0.000 1.126 3 N CA 0.068 52.870 53.050 -0.413 0.000 0.845 3 N CB -0.097 38.100 38.487 -0.484 0.000 0.976 3 N HN 0.005 nan 8.380 nan 0.000 0.475 4 F N -0.225 119.661 119.950 -0.106 0.000 2.565 4 F HA 0.435 4.988 4.527 0.043 0.000 0.313 4 F C -0.109 175.628 175.800 -0.104 0.000 1.091 4 F CA -1.174 56.765 58.000 -0.101 0.000 0.915 4 F CB 2.055 40.987 39.000 -0.113 0.000 1.208 4 F HN -0.253 nan 8.300 nan 0.000 0.453 5 Q N 2.999 122.857 119.800 0.096 0.000 2.341 5 Q HA 0.341 4.707 4.340 0.042 0.000 0.268 5 Q C -0.930 175.081 176.000 0.019 0.000 1.013 5 Q CA -0.643 55.172 55.803 0.021 0.000 0.798 5 Q CB 1.148 29.884 28.738 -0.004 0.000 1.253 5 Q HN 0.434 nan 8.270 nan 0.000 0.457 6 K N 2.200 122.578 120.400 -0.038 0.000 2.485 6 K HA 0.050 4.395 4.320 0.042 0.000 0.277 6 K C -0.055 176.555 176.600 0.017 0.000 0.990 6 K CA 0.030 56.279 56.287 -0.063 0.000 0.994 6 K CB 0.946 33.293 32.500 -0.255 0.000 0.906 6 K HN 0.477 nan 8.250 nan 0.000 0.488 7 V N 1.310 121.267 119.914 0.073 0.000 3.359 7 V HA -0.005 4.140 4.120 0.042 0.000 0.245 7 V C -0.166 175.990 176.094 0.104 0.000 1.247 7 V CA 0.583 62.914 62.300 0.053 0.000 1.145 7 V CB -0.043 31.773 31.823 -0.012 0.000 0.906 7 V HN 1.036 nan 8.190 nan 0.000 0.464 8 E N -0.722 119.600 120.200 0.203 0.000 2.412 8 E HA 0.171 4.546 4.350 0.042 0.000 0.283 8 E C -0.971 175.731 176.600 0.171 0.000 1.160 8 E CA -0.877 55.641 56.400 0.196 0.000 0.918 8 E CB 0.754 30.512 29.700 0.096 0.000 1.194 8 E HN 0.032 nan 8.360 nan 0.000 0.428 9 K N 2.338 122.719 120.400 -0.032 0.000 2.351 9 K HA 0.181 4.526 4.320 0.042 0.000 0.287 9 K C 0.488 176.995 176.600 -0.155 0.000 1.068 9 K CA 0.019 56.085 56.287 -0.369 0.000 0.998 9 K CB 0.093 32.417 32.500 -0.294 0.000 0.968 9 K HN 0.542 nan 8.250 nan 0.000 0.464 10 I N 2.770 123.265 120.570 -0.125 0.000 3.111 10 I HA 0.097 4.292 4.170 0.042 0.000 0.272 10 I C 0.994 177.076 176.117 -0.058 0.000 1.268 10 I CA 0.309 61.592 61.300 -0.028 0.000 1.467 10 I CB -0.437 37.590 38.000 0.045 0.000 1.087 10 I HN 0.845 nan 8.210 nan 0.000 0.467 11 G N 1.501 110.237 108.800 -0.108 0.000 2.317 11 G HA2 -0.001 3.984 3.960 0.042 0.000 0.445 11 G HA3 -0.001 3.984 3.960 0.042 0.000 0.445 11 G C -1.236 173.634 174.900 -0.050 0.000 1.486 11 G CA -0.963 44.093 45.100 -0.072 0.000 0.991 11 G HN 0.077 nan 8.290 nan 0.000 0.660 12 E N 0.583 120.777 120.200 -0.009 0.000 2.081 12 E HA 0.532 4.907 4.350 0.042 0.000 0.281 12 E C 0.742 177.367 176.600 0.042 0.000 0.986 12 E CA -0.143 56.312 56.400 0.091 0.000 0.796 12 E CB 1.709 31.477 29.700 0.114 0.000 1.085 12 E HN 0.872 nan 8.360 nan 0.000 0.398 13 G N 1.556 110.366 108.800 0.017 0.000 2.522 13 G HA2 0.168 4.153 3.960 0.042 0.000 0.304 13 G HA3 0.168 4.153 3.960 0.042 0.000 0.304 13 G C 0.935 175.769 174.900 -0.110 0.000 1.210 13 G CA -0.426 44.638 45.100 -0.061 0.000 0.960 13 G HN 0.334 nan 8.290 nan 0.000 0.497 14 T N -0.359 114.006 114.554 -0.314 0.000 2.721 14 T HA -0.223 4.152 4.350 0.042 0.000 0.268 14 T C 1.500 175.958 174.700 -0.403 0.000 1.038 14 T CA 1.971 63.773 62.100 -0.496 0.000 1.145 14 T CB -0.288 67.944 68.868 -1.061 0.000 0.858 14 T HN 0.467 nan 8.240 nan 0.000 0.459 15 Y N 0.737 120.988 120.300 -0.081 0.000 2.444 15 Y HA 0.510 5.087 4.550 0.045 0.000 0.249 15 Y C 1.544 177.212 175.900 -0.387 0.000 1.134 15 Y CA -0.289 57.697 58.100 -0.189 0.000 1.261 15 Y CB 0.498 38.880 38.460 -0.129 0.000 1.143 15 Y HN 0.431 nan 8.280 nan 0.000 0.523 16 G N -0.396 108.168 108.800 -0.393 0.000 2.302 16 G HA2 0.124 4.110 3.960 0.042 0.000 0.264 16 G HA3 0.124 4.110 3.960 0.042 0.000 0.264 16 G C -1.625 172.954 174.900 -0.535 0.000 1.335 16 G CA -0.522 43.976 45.100 -1.004 0.000 0.982 16 G HN 0.080 nan 8.290 nan 0.000 0.473 17 V N 0.144 119.826 119.914 -0.386 0.000 2.607 17 V HA 0.681 4.827 4.120 0.042 0.000 0.289 17 V C 0.069 176.150 176.094 -0.021 0.000 1.053 17 V CA -0.385 61.863 62.300 -0.085 0.000 0.996 17 V CB 1.178 33.020 31.823 0.031 0.000 0.995 17 V HN 1.059 nan 8.190 nan 0.000 0.476 18 V N 7.699 127.576 119.914 -0.061 0.000 2.384 18 V HA 0.484 4.629 4.120 0.042 0.000 0.287 18 V C -0.804 175.261 176.094 -0.047 0.000 1.020 18 V CA -0.464 61.848 62.300 0.020 0.000 0.850 18 V CB 1.172 33.005 31.823 0.017 0.000 0.987 18 V HN 0.874 nan 8.190 nan 0.000 0.436 19 Y N 2.689 123.029 120.300 0.067 0.000 2.468 19 Y HA 0.467 5.045 4.550 0.046 0.000 0.342 19 Y C 0.390 176.327 175.900 0.062 0.000 1.021 19 Y CA -0.746 57.389 58.100 0.058 0.000 1.079 19 Y CB 1.806 40.288 38.460 0.038 0.000 1.226 19 Y HN 0.502 nan 8.280 nan 0.000 0.460 20 K N 2.160 122.685 120.400 0.208 0.000 2.298 20 K HA 0.736 5.082 4.320 0.042 0.000 0.280 20 K C -1.107 175.510 176.600 0.028 0.000 1.032 20 K CA -0.109 56.206 56.287 0.046 0.000 0.958 20 K CB 0.382 32.825 32.500 -0.096 0.000 0.978 20 K HN 0.796 nan 8.250 nan 0.000 0.472 21 A N 3.977 126.771 122.820 -0.042 0.000 2.606 21 A HA 0.503 4.848 4.320 0.042 0.000 0.293 21 A C -1.540 176.071 177.584 0.045 0.000 1.082 21 A CA -0.879 51.167 52.037 0.015 0.000 0.685 21 A CB 1.551 20.566 19.000 0.024 0.000 1.284 21 A HN 0.799 nan 8.150 nan 0.000 0.408 22 R N 1.403 121.966 120.500 0.105 0.000 2.480 22 R HA 0.314 4.679 4.340 0.042 0.000 0.306 22 R C -1.094 175.283 176.300 0.127 0.000 0.958 22 R CA -0.689 55.458 56.100 0.079 0.000 0.861 22 R CB 1.033 31.337 30.300 0.007 0.000 1.171 22 R HN 0.774 nan 8.270 nan 0.000 0.445 23 N N 3.533 122.286 118.700 0.088 0.000 2.400 23 N HA -0.003 4.763 4.740 0.042 0.000 0.267 23 N C 0.831 176.251 175.510 -0.150 0.000 1.208 23 N CA 0.470 53.438 53.050 -0.138 0.000 0.951 23 N CB 1.499 39.905 38.487 -0.134 0.000 1.227 23 N HN 0.784 nan 8.380 nan 0.000 0.488 24 K N 4.090 124.378 120.400 -0.186 0.000 2.218 24 K HA -0.122 4.223 4.320 0.042 0.000 0.205 24 K C 1.875 178.404 176.600 -0.120 0.000 1.046 24 K CA 1.435 57.646 56.287 -0.127 0.000 0.933 24 K CB -0.598 31.826 32.500 -0.126 0.000 0.728 24 K HN 0.648 nan 8.250 nan 0.000 0.454 25 L N -1.308 119.821 121.223 -0.157 0.000 2.115 25 L HA 0.023 4.388 4.340 0.042 0.000 0.200 25 L C 2.767 179.583 176.870 -0.090 0.000 1.094 25 L CA 1.242 56.011 54.840 -0.119 0.000 0.769 25 L CB -0.499 41.477 42.059 -0.137 0.000 0.931 25 L HN 0.265 nan 8.230 nan 0.000 0.455 26 T N -0.490 114.006 114.554 -0.098 0.000 3.163 26 T HA 0.030 4.405 4.350 0.042 0.000 0.260 26 T C 1.391 176.069 174.700 -0.036 0.000 1.156 26 T CA 0.886 62.950 62.100 -0.059 0.000 1.072 26 T CB -0.442 68.395 68.868 -0.053 0.000 0.937 26 T HN 0.691 nan 8.240 nan 0.000 0.528 27 G N 1.349 110.124 108.800 -0.041 0.000 2.238 27 G HA2 -0.315 3.670 3.960 0.042 0.000 0.270 27 G HA3 -0.315 3.670 3.960 0.042 0.000 0.270 27 G C 0.075 174.973 174.900 -0.003 0.000 0.977 27 G CA 0.747 45.834 45.100 -0.022 0.000 0.639 27 G HN 0.620 nan 8.290 nan 0.000 0.544 28 E N -0.051 120.155 120.200 0.011 0.000 2.413 28 E HA 0.372 4.747 4.350 0.042 0.000 0.263 28 E C 0.110 176.740 176.600 0.052 0.000 1.015 28 E CA -0.301 56.123 56.400 0.040 0.000 0.916 28 E CB 0.685 30.422 29.700 0.061 0.000 0.947 28 E HN 0.103 nan 8.360 nan 0.000 0.440 29 V N 5.200 125.134 119.914 0.033 0.000 2.427 29 V HA 0.359 4.505 4.120 0.042 0.000 0.286 29 V C 0.049 176.154 176.094 0.019 0.000 1.034 29 V CA -0.331 61.950 62.300 -0.032 0.000 0.893 29 V CB 1.170 32.913 31.823 -0.133 0.000 0.982 29 V HN 0.528 nan 8.190 nan 0.000 0.452 30 V N 2.276 122.189 119.914 -0.001 0.000 3.159 30 V HA 1.037 5.182 4.120 0.042 0.000 0.308 30 V C -0.420 175.745 176.094 0.118 0.000 1.190 30 V CA -0.864 61.498 62.300 0.103 0.000 1.037 30 V CB 2.069 33.947 31.823 0.091 0.000 1.060 30 V HN 1.086 nan 8.190 nan 0.000 0.437 31 A N 2.608 125.569 122.820 0.235 0.000 2.318 31 A HA 0.886 5.232 4.320 0.042 0.000 0.324 31 A C -0.882 176.811 177.584 0.182 0.000 1.170 31 A CA -0.677 51.515 52.037 0.259 0.000 0.810 31 A CB 1.120 20.305 19.000 0.308 0.000 1.198 31 A HN 1.092 nan 8.150 nan 0.000 0.484 32 L N 2.557 123.862 121.223 0.137 0.000 2.349 32 L HA 0.418 4.783 4.340 0.042 0.000 0.278 32 L C -0.159 176.829 176.870 0.197 0.000 0.996 32 L CA -0.439 54.448 54.840 0.078 0.000 0.825 32 L CB 1.714 43.742 42.059 -0.052 0.000 1.243 32 L HN 0.673 nan 8.230 nan 0.000 0.412 33 K N 4.901 125.436 120.400 0.226 0.000 2.281 33 K HA 0.256 4.602 4.320 0.042 0.000 0.272 33 K C -0.526 176.147 176.600 0.122 0.000 1.048 33 K CA -0.596 55.811 56.287 0.199 0.000 0.898 33 K CB 1.291 33.958 32.500 0.278 0.000 1.128 33 K HN 0.414 nan 8.250 nan 0.000 0.460 34 K N 5.037 125.477 120.400 0.066 0.000 2.276 34 K HA 0.203 4.549 4.320 0.042 0.000 0.283 34 K C -0.263 176.184 176.600 -0.255 0.000 1.044 34 K CA -0.444 55.757 56.287 -0.144 0.000 0.944 34 K CB 0.590 33.030 32.500 -0.101 0.000 1.012 34 K HN 0.463 nan 8.250 nan 0.000 0.472 35 I N 3.373 123.717 120.570 -0.377 0.000 2.377 35 I HA 0.215 4.410 4.170 0.042 0.000 0.293 35 I C 0.771 176.637 176.117 -0.418 0.000 0.987 35 I CA -0.411 60.631 61.300 -0.430 0.000 1.185 35 I CB 1.155 38.787 38.000 -0.613 0.000 1.341 35 I HN 0.601 nan 8.210 nan 0.000 0.455 36 R N 5.355 125.637 120.500 -0.364 0.000 2.229 36 R HA 0.787 5.152 4.340 0.042 0.000 0.328 36 R C -0.308 175.865 176.300 -0.211 0.000 1.009 36 R CA -0.284 55.668 56.100 -0.248 0.000 0.864 36 R CB 0.286 30.477 30.300 -0.182 0.000 1.085 36 R HN 0.705 nan 8.270 nan 0.000 0.453 45 P HA 0.361 nan 4.420 nan 0.000 0.280 45 P C 0.548 177.875 177.300 0.044 0.000 1.244 45 P CA 0.547 63.683 63.100 0.060 0.000 0.784 45 P CB 1.251 32.987 31.700 0.059 0.000 0.913 46 S N 1.702 117.426 115.700 0.040 0.000 2.365 46 S HA -0.216 4.280 4.470 0.042 0.000 0.221 46 S C 1.645 176.247 174.600 0.004 0.000 1.037 46 S CA 2.132 60.348 58.200 0.026 0.000 1.060 46 S CB -1.817 61.399 63.200 0.026 0.000 0.974 46 S HN 0.495 nan 8.310 nan 0.000 0.427 47 T N 2.713 117.268 114.554 0.001 0.000 2.737 47 T HA -0.022 4.354 4.350 0.042 0.000 0.269 47 T C 2.155 176.828 174.700 -0.045 0.000 1.040 47 T CA 1.574 63.664 62.100 -0.017 0.000 1.142 47 T CB -0.994 67.867 68.868 -0.011 0.000 0.861 47 T HN 0.687 nan 8.240 nan 0.000 0.456 48 A N 1.781 124.581 122.820 -0.033 0.000 1.855 48 A HA -0.035 4.310 4.320 0.042 0.000 0.215 48 A C 2.262 179.782 177.584 -0.106 0.000 1.191 48 A CA 1.106 53.099 52.037 -0.073 0.000 0.613 48 A CB -0.642 18.406 19.000 0.081 0.000 0.829 48 A HN 0.394 nan 8.150 nan 0.000 0.442 49 I N 0.210 120.736 120.570 -0.073 0.000 2.118 49 I HA -0.302 3.893 4.170 0.042 0.000 0.241 49 I C 2.573 178.644 176.117 -0.076 0.000 1.070 49 I CA 1.917 63.158 61.300 -0.098 0.000 1.327 49 I CB -1.500 36.440 38.000 -0.100 0.000 1.034 49 I HN 0.404 nan 8.210 nan 0.000 0.405 50 R N 0.443 120.911 120.500 -0.054 0.000 2.105 50 R HA -0.175 4.190 4.340 0.042 0.000 0.239 50 R C 2.077 178.336 176.300 -0.067 0.000 1.135 50 R CA 1.034 57.106 56.100 -0.047 0.000 0.967 50 R CB -0.305 29.976 30.300 -0.031 0.000 0.861 50 R HN 0.487 nan 8.270 nan 0.000 0.442 51 E N 0.776 120.916 120.200 -0.099 0.000 2.046 51 E HA -0.116 4.259 4.350 0.042 0.000 0.190 51 E C 2.079 178.591 176.600 -0.147 0.000 0.982 51 E CA 0.786 57.109 56.400 -0.128 0.000 0.800 51 E CB -0.123 29.465 29.700 -0.186 0.000 0.756 51 E HN 0.138 nan 8.360 nan 0.000 0.449 52 I N 1.476 121.935 120.570 -0.184 0.000 2.194 52 I HA -0.242 3.953 4.170 0.042 0.000 0.246 52 I C 2.243 178.302 176.117 -0.098 0.000 1.093 52 I CA 1.282 62.485 61.300 -0.162 0.000 1.355 52 I CB -0.866 37.051 38.000 -0.138 0.000 1.046 52 I HN -0.079 nan 8.210 nan 0.000 0.413 53 S N -0.042 115.611 115.700 -0.079 0.000 2.453 53 S HA -0.051 4.445 4.470 0.042 0.000 0.231 53 S C 1.835 176.410 174.600 -0.042 0.000 1.005 53 S CA 0.464 58.632 58.200 -0.053 0.000 0.949 53 S CB -0.201 62.975 63.200 -0.040 0.000 0.774 53 S HN 0.225 nan 8.310 nan 0.000 0.510 54 L N 1.657 122.854 121.223 -0.045 0.000 2.201 54 L HA 0.092 4.457 4.340 0.042 0.000 0.212 54 L C 1.905 178.755 176.870 -0.033 0.000 1.105 54 L CA 1.256 56.075 54.840 -0.035 0.000 0.775 54 L CB -1.198 40.841 42.059 -0.034 0.000 0.913 54 L HN 0.340 nan 8.230 nan 0.000 0.440 55 L N -1.121 120.083 121.223 -0.032 0.000 2.131 55 L HA -0.221 4.144 4.340 0.042 0.000 0.210 55 L C 2.398 179.269 176.870 0.001 0.000 1.092 55 L CA 0.921 55.760 54.840 -0.003 0.000 0.759 55 L CB -0.652 41.418 42.059 0.017 0.000 0.903 55 L HN 0.228 nan 8.230 nan 0.000 0.435 56 K N 0.035 120.422 120.400 -0.023 0.000 2.218 56 K HA -0.176 4.169 4.320 0.042 0.000 0.205 56 K C 1.534 178.129 176.600 -0.008 0.000 1.046 56 K CA 1.046 57.317 56.287 -0.026 0.000 0.933 56 K CB 0.038 32.518 32.500 -0.034 0.000 0.728 56 K HN 0.254 nan 8.250 nan 0.000 0.454 57 E N 0.083 120.279 120.200 -0.008 0.000 2.481 57 E HA 0.029 4.404 4.350 0.042 0.000 0.198 57 E C -0.077 176.530 176.600 0.011 0.000 1.027 57 E CA 0.009 56.409 56.400 -0.001 0.000 0.900 57 E CB 0.255 29.951 29.700 -0.007 0.000 0.993 57 E HN 0.064 nan 8.360 nan 0.000 0.482 58 L N 2.246 123.481 121.223 0.020 0.000 2.422 58 L HA 0.205 4.570 4.340 0.042 0.000 0.256 58 L C -0.818 176.186 176.870 0.223 0.000 1.202 58 L CA 0.118 55.005 54.840 0.078 0.000 1.119 58 L CB -0.474 41.583 42.059 -0.003 0.000 1.383 58 L HN -0.162 nan 8.230 nan 0.000 0.411 59 N N 2.148 120.970 118.700 0.202 0.000 2.425 59 N HA 0.436 5.201 4.740 0.042 0.000 0.268 59 N C -1.179 174.157 175.510 -0.289 0.000 0.991 59 N CA -0.584 52.461 53.050 -0.008 0.000 0.931 59 N CB 0.816 39.288 38.487 -0.025 0.000 1.130 59 N HN 0.492 nan 8.380 nan 0.000 0.493 60 H N 1.650 120.484 119.070 -0.393 0.000 3.046 60 H HA 0.287 4.868 4.556 0.042 0.000 0.361 60 H C -2.284 172.854 175.328 -0.316 0.000 1.235 60 H CA -1.726 53.972 56.048 -0.583 0.000 1.146 60 H CB 1.987 31.161 29.762 -0.979 0.000 1.859 60 H HN 0.253 nan 8.280 nan 0.000 0.548 61 P HA -0.078 nan 4.420 nan 0.000 0.218 61 P C -0.137 177.082 177.300 -0.135 0.000 1.146 61 P CA 1.459 64.335 63.100 -0.373 0.000 0.813 61 P CB 0.182 31.613 31.700 -0.448 0.000 0.778 62 N N -1.615 117.158 118.700 0.122 0.000 2.235 62 N HA 0.104 4.869 4.740 0.042 0.000 0.209 62 N C -0.408 175.126 175.510 0.041 0.000 1.122 62 N CA -0.025 53.089 53.050 0.106 0.000 0.845 62 N CB 0.350 38.906 38.487 0.115 0.000 1.004 62 N HN 0.013 nan 8.380 nan 0.000 0.499 63 I N 1.542 122.139 120.570 0.044 0.000 2.410 63 I HA 0.228 4.423 4.170 0.042 0.000 0.286 63 I C 0.066 176.209 176.117 0.044 0.000 1.009 63 I CA -0.941 60.366 61.300 0.012 0.000 1.111 63 I CB 1.470 39.449 38.000 -0.035 0.000 1.262 63 I HN -0.252 nan 8.210 nan 0.000 0.443 64 V N 6.487 126.440 119.914 0.066 0.000 2.584 64 V HA -0.083 4.063 4.120 0.042 0.000 0.303 64 V C 0.994 177.205 176.094 0.194 0.000 1.035 64 V CA 0.112 62.468 62.300 0.093 0.000 1.172 64 V CB 0.070 31.921 31.823 0.047 0.000 0.896 64 V HN 0.665 nan 8.190 nan 0.000 0.486 65 K N 4.225 124.727 120.400 0.170 0.000 2.368 65 K HA 0.211 4.556 4.320 0.042 0.000 0.282 65 K C -0.432 176.288 176.600 0.201 0.000 1.035 65 K CA -0.778 55.597 56.287 0.147 0.000 0.973 65 K CB 0.599 33.140 32.500 0.069 0.000 0.957 65 K HN 0.482 nan 8.250 nan 0.000 0.474 66 L N 6.892 128.169 121.223 0.091 0.000 2.385 66 L HA 0.095 4.461 4.340 0.042 0.000 0.281 66 L C 0.427 177.193 176.870 -0.174 0.000 1.106 66 L CA 0.500 55.219 54.840 -0.203 0.000 0.856 66 L CB 0.246 42.197 42.059 -0.180 0.000 1.186 66 L HN 0.827 nan 8.230 nan 0.000 0.453 67 L N 3.077 124.178 121.223 -0.205 0.000 2.084 67 L HA 0.195 4.560 4.340 0.042 0.000 0.202 67 L C 0.311 177.132 176.870 -0.082 0.000 1.074 67 L CA 0.685 55.475 54.840 -0.083 0.000 0.757 67 L CB -0.016 42.031 42.059 -0.020 0.000 0.918 67 L HN 0.600 nan 8.230 nan 0.000 0.444 68 D N -1.950 118.375 120.400 -0.126 0.000 2.623 68 D HA 0.386 5.052 4.640 0.042 0.000 0.241 68 D C -1.424 174.819 176.300 -0.095 0.000 1.241 68 D CA -0.207 53.753 54.000 -0.067 0.000 0.788 68 D CB 3.605 44.416 40.800 0.019 0.000 1.413 68 D HN -0.376 nan 8.370 nan 0.000 0.429 69 V N 2.173 122.065 119.914 -0.037 0.000 2.443 69 V HA 0.486 4.632 4.120 0.042 0.000 0.293 69 V C -0.115 176.014 176.094 0.058 0.000 1.021 69 V CA -0.534 61.756 62.300 -0.017 0.000 0.848 69 V CB 1.574 33.375 31.823 -0.036 0.000 0.998 69 V HN 0.360 nan 8.190 nan 0.000 0.424 70 I N 4.444 125.087 120.570 0.121 0.000 2.433 70 I HA 0.516 4.711 4.170 0.042 0.000 0.292 70 I C -0.898 175.404 176.117 0.308 0.000 1.001 70 I CA -0.599 60.817 61.300 0.193 0.000 1.119 70 I CB 1.715 39.825 38.000 0.182 0.000 1.289 70 I HN 0.623 nan 8.210 nan 0.000 0.438 71 H N 4.575 123.721 119.070 0.127 0.000 3.172 71 H HA 0.544 5.125 4.556 0.042 0.000 0.322 71 H C -1.222 174.161 175.328 0.093 0.000 1.003 71 H CA -0.613 55.496 56.048 0.102 0.000 1.466 71 H CB 1.221 31.019 29.762 0.060 0.000 1.673 71 H HN 0.690 nan 8.280 nan 0.000 0.512 72 T N 1.223 115.818 114.554 0.068 0.000 2.932 72 T HA 0.374 4.750 4.350 0.042 0.000 0.318 72 T C -0.224 174.478 174.700 0.002 0.000 1.265 72 T CA -0.944 61.155 62.100 -0.003 0.000 1.036 72 T CB 1.756 70.663 68.868 0.065 0.000 1.209 72 T HN 0.351 nan 8.240 nan 0.000 0.484 73 E N 1.006 121.183 120.200 -0.039 0.000 2.539 73 E HA -0.251 4.124 4.350 0.042 0.000 0.253 73 E C 0.477 177.062 176.600 -0.025 0.000 1.145 73 E CA 1.196 57.587 56.400 -0.015 0.000 0.738 73 E CB -2.288 27.431 29.700 0.031 0.000 1.308 73 E HN 0.900 nan 8.360 nan 0.000 0.409 74 N N -1.886 116.755 118.700 -0.099 0.000 2.809 74 N HA -0.269 4.496 4.740 0.042 0.000 0.244 74 N C -0.278 175.248 175.510 0.026 0.000 1.018 74 N CA 1.998 55.007 53.050 -0.069 0.000 0.917 74 N CB -0.397 38.073 38.487 -0.028 0.000 1.130 74 N HN 0.422 nan 8.380 nan 0.000 0.591 75 K N -0.028 120.392 120.400 0.032 0.000 2.118 75 K HA 0.531 4.877 4.320 0.042 0.000 0.264 75 K C -0.587 176.005 176.600 -0.015 0.000 1.000 75 K CA -0.704 55.562 56.287 -0.036 0.000 0.929 75 K CB 1.145 33.611 32.500 -0.057 0.000 1.021 75 K HN 0.007 nan 8.250 nan 0.000 0.463 76 L N 2.631 123.681 121.223 -0.288 0.000 2.365 76 L HA 0.446 4.811 4.340 0.042 0.000 0.273 76 L C -1.847 174.696 176.870 -0.544 0.000 1.000 76 L CA -0.367 54.343 54.840 -0.217 0.000 0.819 76 L CB 1.014 42.970 42.059 -0.171 0.000 1.284 76 L HN 0.496 nan 8.230 nan 0.000 0.418 77 Y N 4.901 125.206 120.300 0.009 0.000 2.421 77 Y HA 0.626 5.201 4.550 0.042 0.000 0.339 77 Y C -0.774 175.104 175.900 -0.037 0.000 0.996 77 Y CA -0.810 57.278 58.100 -0.019 0.000 1.046 77 Y CB 1.830 40.266 38.460 -0.040 0.000 1.226 77 Y HN 0.353 nan 8.280 nan 0.000 0.445 78 L N 4.164 125.460 121.223 0.122 0.000 2.322 78 L HA 0.751 5.116 4.340 0.042 0.000 0.281 78 L C -0.978 175.852 176.870 -0.067 0.000 1.014 78 L CA -1.216 53.615 54.840 -0.014 0.000 0.815 78 L CB 1.735 43.859 42.059 0.109 0.000 1.247 78 L HN 0.357 nan 8.230 nan 0.000 0.421 79 V N 3.339 123.084 119.914 -0.281 0.000 2.407 79 V HA 0.477 4.622 4.120 0.042 0.000 0.291 79 V C -0.554 175.377 176.094 -0.272 0.000 1.018 79 V CA -0.393 61.785 62.300 -0.203 0.000 0.842 79 V CB 1.351 33.060 31.823 -0.189 0.000 0.996 79 V HN 0.420 nan 8.190 nan 0.000 0.426 80 F N 1.535 121.501 119.950 0.026 0.000 2.598 80 F HA 0.485 5.040 4.527 0.046 0.000 0.327 80 F C 0.652 176.495 175.800 0.072 0.000 1.057 80 F CA -0.857 57.173 58.000 0.050 0.000 0.957 80 F CB 1.405 40.438 39.000 0.054 0.000 1.278 80 F HN 0.582 nan 8.300 nan 0.000 0.484 81 E N 1.537 121.904 120.200 0.280 0.000 2.415 81 E HA 0.024 4.399 4.350 0.042 0.000 0.262 81 E C -1.558 175.182 176.600 0.234 0.000 1.038 81 E CA -0.174 56.352 56.400 0.210 0.000 0.921 81 E CB 0.723 30.510 29.700 0.145 0.000 0.950 81 E HN 0.494 nan 8.360 nan 0.000 0.438 82 F N 3.871 123.853 119.950 0.054 0.000 2.443 82 F HA 0.464 5.018 4.527 0.045 0.000 0.335 82 F C -1.441 174.346 175.800 -0.022 0.000 1.104 82 F CA -0.792 57.206 58.000 -0.003 0.000 1.013 82 F CB 0.840 39.813 39.000 -0.046 0.000 1.136 82 F HN 0.401 nan 8.300 nan 0.000 0.470 83 L N 4.923 125.705 121.223 -0.734 0.000 2.323 83 L HA 0.372 4.737 4.340 0.042 0.000 0.265 83 L C 0.068 176.422 176.870 -0.861 0.000 1.012 83 L CA -0.512 54.026 54.840 -0.503 0.000 0.820 83 L CB 1.841 43.742 42.059 -0.263 0.000 1.334 83 L HN 0.648 nan 8.230 nan 0.000 0.427 84 H N -1.118 117.710 119.070 -0.402 0.000 2.553 84 H HA 0.329 4.909 4.556 0.040 0.000 0.265 84 H C -0.502 174.717 175.328 -0.181 0.000 0.964 84 H CA 0.329 56.220 56.048 -0.261 0.000 1.156 84 H CB 0.461 30.214 29.762 -0.015 0.000 1.411 84 H HN 0.313 nan 8.280 nan 0.000 0.558 85 Q N 0.506 120.248 119.800 -0.097 0.000 2.435 85 Q HA 0.208 4.574 4.340 0.042 0.000 0.282 85 Q C -1.317 174.619 176.000 -0.106 0.000 1.020 85 Q CA -0.769 54.996 55.803 -0.062 0.000 0.820 85 Q CB 2.930 31.651 28.738 -0.029 0.000 1.436 85 Q HN 0.339 nan 8.270 nan 0.000 0.395 86 D N -0.393 119.971 120.400 -0.060 0.000 2.384 86 D HA 0.249 4.914 4.640 0.042 0.000 0.250 86 D C 0.511 176.817 176.300 0.010 0.000 1.029 86 D CA -0.745 53.218 54.000 -0.063 0.000 0.990 86 D CB 0.961 41.723 40.800 -0.065 0.000 1.175 86 D HN 0.354 nan 8.370 nan 0.000 0.532 87 L N 0.128 121.352 121.223 0.002 0.000 2.217 87 L HA 0.097 4.462 4.340 0.042 0.000 0.211 87 L C 1.915 178.871 176.870 0.143 0.000 1.107 87 L CA 1.674 56.568 54.840 0.090 0.000 0.783 87 L CB -0.843 41.233 42.059 0.028 0.000 0.919 87 L HN 0.644 nan 8.230 nan 0.000 0.442 88 K N -0.215 120.230 120.400 0.076 0.000 2.057 88 K HA -0.239 4.106 4.320 0.042 0.000 0.206 88 K C 2.270 178.927 176.600 0.095 0.000 1.050 88 K CA 1.678 58.013 56.287 0.081 0.000 0.935 88 K CB -0.094 32.434 32.500 0.048 0.000 0.715 88 K HN 0.283 nan 8.250 nan 0.000 0.439 89 K N -0.443 120.017 120.400 0.099 0.000 2.097 89 K HA -0.141 4.205 4.320 0.042 0.000 0.205 89 K C 1.922 178.615 176.600 0.155 0.000 1.050 89 K CA 1.136 57.483 56.287 0.100 0.000 0.938 89 K CB -0.237 32.313 32.500 0.084 0.000 0.718 89 K HN 0.120 nan 8.250 nan 0.000 0.442 90 F N 1.421 121.390 119.950 0.033 0.000 2.134 90 F HA -0.091 4.469 4.527 0.055 0.000 0.299 90 F C 1.903 177.742 175.800 0.065 0.000 1.097 90 F CA 1.489 59.522 58.000 0.055 0.000 1.264 90 F CB -0.132 38.915 39.000 0.079 0.000 1.001 90 F HN 0.004 nan 8.300 nan 0.000 0.479 91 M N -0.275 119.363 119.600 0.064 0.000 2.117 91 M HA -0.218 4.288 4.480 0.042 0.000 0.262 91 M C 1.795 178.057 176.300 -0.064 0.000 1.065 91 M CA 1.784 57.063 55.300 -0.035 0.000 1.114 91 M CB -0.663 31.970 32.600 0.054 0.000 1.361 91 M HN 0.039 nan 8.290 nan 0.000 0.408 92 D N 0.765 121.161 120.400 -0.007 0.000 2.087 92 D HA -0.127 4.539 4.640 0.042 0.000 0.192 92 D C 1.967 178.246 176.300 -0.035 0.000 0.993 92 D CA 1.830 55.826 54.000 -0.006 0.000 0.828 92 D CB -0.452 40.362 40.800 0.024 0.000 0.968 92 D HN 0.312 nan 8.370 nan 0.000 0.448 93 A N 0.464 123.265 122.820 -0.032 0.000 1.954 93 A HA -0.243 4.103 4.320 0.042 0.000 0.222 93 A C 2.040 179.568 177.584 -0.095 0.000 1.199 93 A CA 2.826 54.840 52.037 -0.038 0.000 0.657 93 A CB -0.580 18.420 19.000 0.000 0.000 0.823 93 A HN 0.341 nan 8.150 nan 0.000 0.463 94 S N -1.907 113.674 115.700 -0.199 0.000 2.601 94 S HA 0.592 5.087 4.470 0.042 0.000 0.244 94 S C 1.225 175.734 174.600 -0.151 0.000 1.001 94 S CA 0.642 58.704 58.200 -0.230 0.000 0.984 94 S CB 0.200 63.107 63.200 -0.489 0.000 0.842 94 S HN 0.873 nan 8.310 nan 0.000 0.474 95 A N 1.103 123.864 122.820 -0.098 0.000 2.119 95 A HA 0.263 4.608 4.320 0.042 0.000 0.217 95 A C 1.830 179.383 177.584 -0.052 0.000 1.153 95 A CA 0.658 52.655 52.037 -0.067 0.000 0.692 95 A CB -0.491 18.483 19.000 -0.044 0.000 0.799 95 A HN 0.520 nan 8.150 nan 0.000 0.458 96 L N -1.052 120.143 121.223 -0.047 0.000 2.109 96 L HA -0.037 4.329 4.340 0.042 0.000 0.207 96 L C 2.557 179.403 176.870 -0.039 0.000 1.086 96 L CA 2.374 57.192 54.840 -0.036 0.000 0.760 96 L CB -0.492 41.550 42.059 -0.027 0.000 0.910 96 L HN 0.461 nan 8.230 nan 0.000 0.437 97 T N -1.960 112.565 114.554 -0.047 0.000 3.010 97 T HA 0.461 4.836 4.350 0.042 0.000 0.257 97 T C 0.738 175.408 174.700 -0.050 0.000 1.020 97 T CA 0.409 62.483 62.100 -0.043 0.000 0.938 97 T CB -0.253 68.592 68.868 -0.038 0.000 1.049 97 T HN 0.475 nan 8.240 nan 0.000 0.522 98 G N 1.436 110.197 108.800 -0.066 0.000 2.787 98 G HA2 -0.142 3.844 3.960 0.042 0.000 0.685 98 G HA3 -0.142 3.844 3.960 0.042 0.000 0.685 98 G C -0.586 174.266 174.900 -0.080 0.000 1.437 98 G CA -0.454 44.606 45.100 -0.067 0.000 0.872 98 G HN 0.595 nan 8.290 nan 0.000 0.566 99 I N 2.382 122.909 120.570 -0.072 0.000 2.396 99 I HA 0.229 4.424 4.170 0.042 0.000 0.289 99 I C -1.559 174.556 176.117 -0.003 0.000 1.056 99 I CA -1.664 59.605 61.300 -0.052 0.000 1.365 99 I CB 1.096 39.104 38.000 0.014 0.000 1.407 99 I HN 0.231 nan 8.210 nan 0.000 0.509 100 P HA -0.111 nan 4.420 nan 0.000 0.263 100 P C 0.658 177.963 177.300 0.009 0.000 1.175 100 P CA -0.074 63.026 63.100 -0.001 0.000 0.761 100 P CB 0.554 32.252 31.700 -0.005 0.000 0.794 101 L N 7.129 128.365 121.223 0.021 0.000 2.043 101 L HA -0.137 4.228 4.340 0.042 0.000 0.212 101 L C -0.949 175.927 176.870 0.008 0.000 1.075 101 L CA 2.521 57.391 54.840 0.050 0.000 0.752 101 L CB -2.102 39.995 42.059 0.063 0.000 0.891 101 L HN 0.367 nan 8.230 nan 0.000 0.432 102 P HA -0.192 nan 4.420 nan 0.000 0.216 102 P C 1.828 179.076 177.300 -0.086 0.000 1.150 102 P CA 1.228 64.285 63.100 -0.071 0.000 0.843 102 P CB -0.086 31.575 31.700 -0.064 0.000 0.787 103 L N -0.789 120.373 121.223 -0.102 0.000 2.007 103 L HA -0.072 4.293 4.340 0.042 0.000 0.205 103 L C 2.229 178.963 176.870 -0.227 0.000 1.073 103 L CA 1.509 56.206 54.840 -0.239 0.000 0.744 103 L CB -1.437 40.481 42.059 -0.234 0.000 0.898 103 L HN -0.121 nan 8.230 nan 0.000 0.435 104 I N -0.138 120.407 120.570 -0.042 0.000 2.121 104 I HA -0.453 3.742 4.170 0.042 0.000 0.243 104 I C 2.620 178.830 176.117 0.155 0.000 1.047 104 I CA 2.031 63.407 61.300 0.126 0.000 1.308 104 I CB -0.432 37.709 38.000 0.236 0.000 1.015 104 I HN 0.342 nan 8.210 nan 0.000 0.410 105 K N 0.214 120.671 120.400 0.095 0.000 2.057 105 K HA -0.214 4.131 4.320 0.042 0.000 0.207 105 K C 2.371 179.104 176.600 0.222 0.000 1.049 105 K CA 1.785 58.131 56.287 0.098 0.000 0.931 105 K CB -0.126 32.255 32.500 -0.199 0.000 0.714 105 K HN 0.193 nan 8.250 nan 0.000 0.440 106 S N -0.299 115.455 115.700 0.089 0.000 2.353 106 S HA -0.181 4.315 4.470 0.042 0.000 0.222 106 S C 1.937 176.723 174.600 0.309 0.000 1.035 106 S CA 1.228 59.508 58.200 0.132 0.000 1.025 106 S CB -0.396 62.804 63.200 -0.000 0.000 0.902 106 S HN 0.361 nan 8.310 nan 0.000 0.440 107 Y N 1.219 121.590 120.300 0.117 0.000 2.128 107 Y HA -0.063 4.507 4.550 0.035 0.000 0.284 107 Y C 2.386 178.338 175.900 0.086 0.000 1.154 107 Y CA 0.775 58.928 58.100 0.088 0.000 1.149 107 Y CB -1.444 37.070 38.460 0.090 0.000 0.976 107 Y HN 0.309 nan 8.280 nan 0.000 0.505 108 L N -0.679 120.720 121.223 0.292 0.000 2.079 108 L HA -0.240 4.125 4.340 0.042 0.000 0.210 108 L C 2.270 179.209 176.870 0.115 0.000 1.081 108 L CA 1.606 56.549 54.840 0.171 0.000 0.752 108 L CB -1.017 41.083 42.059 0.068 0.000 0.896 108 L HN 0.145 nan 8.230 nan 0.000 0.433 109 F N -0.124 119.801 119.950 -0.041 0.000 2.128 109 F HA -0.186 4.365 4.527 0.040 0.000 0.295 109 F C 2.433 178.091 175.800 -0.236 0.000 1.100 109 F CA 1.754 59.496 58.000 -0.431 0.000 1.260 109 F CB -0.282 38.443 39.000 -0.458 0.000 1.009 109 F HN 0.181 nan 8.300 nan 0.000 0.476 110 Q N 0.457 120.253 119.800 -0.007 0.000 2.084 110 Q HA -0.193 4.172 4.340 0.042 0.000 0.202 110 Q C 2.293 178.229 176.000 -0.107 0.000 0.978 110 Q CA 2.175 57.944 55.803 -0.057 0.000 0.844 110 Q CB -0.444 28.337 28.738 0.071 0.000 0.898 110 Q HN 0.477 nan 8.270 nan 0.000 0.426 111 L N 0.349 121.533 121.223 -0.065 0.000 2.017 111 L HA -0.217 4.149 4.340 0.042 0.000 0.208 111 L C 2.391 179.184 176.870 -0.128 0.000 1.073 111 L CA 1.016 55.812 54.840 -0.074 0.000 0.745 111 L CB -0.654 41.390 42.059 -0.025 0.000 0.894 111 L HN 0.240 nan 8.230 nan 0.000 0.432 112 L N -0.563 120.560 121.223 -0.168 0.000 2.043 112 L HA -0.289 4.076 4.340 0.042 0.000 0.212 112 L C 2.802 179.502 176.870 -0.284 0.000 1.075 112 L CA 1.468 56.182 54.840 -0.209 0.000 0.752 112 L CB -0.539 41.367 42.059 -0.255 0.000 0.891 112 L HN 0.366 nan 8.230 nan 0.000 0.432 113 Q N -0.466 119.102 119.800 -0.387 0.000 2.061 113 Q HA -0.184 4.181 4.340 0.042 0.000 0.204 113 Q C 2.288 178.068 176.000 -0.367 0.000 0.984 113 Q CA 1.560 57.156 55.803 -0.344 0.000 0.846 113 Q CB -0.460 28.103 28.738 -0.292 0.000 0.902 113 Q HN 0.629 nan 8.270 nan 0.000 0.421 114 G N 1.081 109.663 108.800 -0.362 0.000 2.529 114 G HA2 -0.289 3.696 3.960 0.042 0.000 0.219 114 G HA3 -0.289 3.696 3.960 0.042 0.000 0.219 114 G C 1.355 175.973 174.900 -0.470 0.000 1.177 114 G CA 1.014 45.821 45.100 -0.489 0.000 0.773 114 G HN 0.234 nan 8.290 nan 0.000 0.573 115 L N 0.558 121.578 121.223 -0.337 0.000 2.046 115 L HA -0.054 4.311 4.340 0.042 0.000 0.208 115 L C 3.463 180.107 176.870 -0.376 0.000 1.077 115 L CA 0.985 55.560 54.840 -0.441 0.000 0.747 115 L CB -0.600 41.287 42.059 -0.287 0.000 0.896 115 L HN 0.341 nan 8.230 nan 0.000 0.432 116 A N 0.127 122.824 122.820 -0.205 0.000 1.908 116 A HA -0.285 4.060 4.320 0.042 0.000 0.218 116 A C 2.173 179.726 177.584 -0.052 0.000 1.181 116 A CA 1.682 53.672 52.037 -0.079 0.000 0.627 116 A CB -0.838 18.117 19.000 -0.075 0.000 0.818 116 A HN 0.383 nan 8.150 nan 0.000 0.445 117 F N 0.416 120.178 119.950 -0.313 0.000 2.075 117 F HA -0.240 4.311 4.527 0.041 0.000 0.297 117 F C 2.516 178.258 175.800 -0.095 0.000 1.113 117 F CA 1.801 59.661 58.000 -0.233 0.000 1.218 117 F CB -0.723 37.979 39.000 -0.498 0.000 0.984 117 F HN 0.300 nan 8.300 nan 0.000 0.472 118 C N -0.401 118.759 119.300 -0.233 0.000 2.440 118 C HA -0.150 4.335 4.460 0.042 0.000 0.278 118 C C 2.656 177.656 174.990 0.016 0.000 1.295 118 C CA 1.313 60.185 59.018 -0.243 0.000 1.738 118 C CB -1.757 25.708 27.740 -0.459 0.000 1.987 118 C HN 0.541 nan 8.230 nan 0.000 0.492 119 H N 0.423 119.483 119.070 -0.016 0.000 2.428 119 H HA -0.100 4.481 4.556 0.042 0.000 0.296 119 H C 2.464 177.774 175.328 -0.029 0.000 1.062 119 H CA 1.395 57.463 56.048 0.033 0.000 1.350 119 H CB 0.068 29.869 29.762 0.065 0.000 1.403 119 H HN 0.579 nan 8.280 nan 0.000 0.533 120 S N 0.239 115.956 115.700 0.029 0.000 2.453 120 S HA -0.146 4.349 4.470 0.042 0.000 0.231 120 S C 1.197 175.661 174.600 -0.228 0.000 1.005 120 S CA 0.909 59.050 58.200 -0.098 0.000 0.949 120 S CB -0.304 62.816 63.200 -0.133 0.000 0.774 120 S HN 0.498 nan 8.310 nan 0.000 0.510 121 H N 1.465 120.408 119.070 -0.211 0.000 2.536 121 H HA 0.414 4.995 4.556 0.042 0.000 0.276 121 H C 0.357 175.632 175.328 -0.088 0.000 1.019 121 H CA 0.083 56.013 56.048 -0.196 0.000 1.159 121 H CB 0.161 29.730 29.762 -0.323 0.000 1.373 121 H HN 0.088 nan 8.280 nan 0.000 0.584 122 R N -1.335 119.194 120.500 0.048 0.000 3.951 122 R HA -0.123 4.242 4.340 0.042 0.000 0.352 122 R C -0.926 175.440 176.300 0.111 0.000 1.178 122 R CA 0.356 56.493 56.100 0.061 0.000 0.949 122 R CB -2.929 27.383 30.300 0.020 0.000 1.452 122 R HN 0.160 nan 8.270 nan 0.000 0.540 123 V N 2.126 122.150 119.914 0.184 0.000 2.472 123 V HA 0.506 4.652 4.120 0.042 0.000 0.290 123 V C 1.068 177.405 176.094 0.405 0.000 1.037 123 V CA -0.680 61.758 62.300 0.229 0.000 0.908 123 V CB 2.073 34.020 31.823 0.207 0.000 0.985 123 V HN 0.106 nan 8.190 nan 0.000 0.454 124 L N 2.710 124.108 121.223 0.292 0.000 2.332 124 L HA 0.544 4.909 4.340 0.042 0.000 0.269 124 L C 1.004 177.887 176.870 0.022 0.000 1.016 124 L CA -0.740 54.287 54.840 0.313 0.000 0.809 124 L CB 1.357 43.551 42.059 0.224 0.000 1.280 124 L HN 0.689 nan 8.230 nan 0.000 0.447 125 H N 0.690 119.529 119.070 -0.385 0.000 2.287 125 H HA 0.078 4.661 4.556 0.045 0.000 0.309 125 H C 1.523 176.721 175.328 -0.218 0.000 1.059 125 H CA 1.500 57.107 56.048 -0.735 0.000 1.357 125 H CB 0.447 29.598 29.762 -1.018 0.000 1.409 125 H HN 0.623 nan 8.280 nan 0.000 0.515 126 R N -0.727 119.874 120.500 0.169 0.000 3.603 126 R HA -0.186 4.179 4.340 0.042 0.000 0.479 126 R C -0.844 175.571 176.300 0.191 0.000 0.745 126 R CA 1.385 57.596 56.100 0.187 0.000 1.476 126 R CB -1.654 28.776 30.300 0.217 0.000 2.147 126 R HN 0.545 nan 8.270 nan 0.000 0.447 127 D N 0.433 121.054 120.400 0.368 0.000 2.940 127 D HA 0.278 4.943 4.640 0.042 0.000 0.366 127 D C -0.113 176.125 176.300 -0.103 0.000 1.446 127 D CA -0.231 53.893 54.000 0.206 0.000 0.780 127 D CB 0.275 41.190 40.800 0.190 0.000 1.206 127 D HN 0.188 nan 8.370 nan 0.000 0.454 128 L N 1.633 122.626 121.223 -0.384 0.000 2.485 128 L HA 0.199 4.565 4.340 0.042 0.000 0.275 128 L C 0.664 177.317 176.870 -0.361 0.000 1.207 128 L CA 0.610 55.120 54.840 -0.549 0.000 0.855 128 L CB 0.351 42.183 42.059 -0.379 0.000 1.114 128 L HN 0.189 nan 8.230 nan 0.000 0.485 129 K N 1.805 121.946 120.400 -0.432 0.000 2.625 129 K HA 0.325 4.670 4.320 0.042 0.000 0.284 129 K C -2.880 173.486 176.600 -0.390 0.000 0.984 129 K CA -1.487 54.441 56.287 -0.598 0.000 0.865 129 K CB 1.356 33.650 32.500 -0.342 0.000 1.468 129 K HN -0.048 nan 8.250 nan 0.000 0.407 130 P HA -0.188 nan 4.420 nan 0.000 0.217 130 P C 0.985 178.217 177.300 -0.113 0.000 1.148 130 P CA 1.438 64.443 63.100 -0.158 0.000 0.828 130 P CB 0.188 31.858 31.700 -0.049 0.000 0.783 131 Q N -0.949 118.783 119.800 -0.113 0.000 2.297 131 Q HA -0.102 4.263 4.340 0.042 0.000 0.204 131 Q C 1.270 177.209 176.000 -0.101 0.000 0.962 131 Q CA 1.186 56.935 55.803 -0.089 0.000 0.879 131 Q CB -0.503 28.189 28.738 -0.078 0.000 0.947 131 Q HN 0.577 nan 8.270 nan 0.000 0.462 132 N N -1.088 117.538 118.700 -0.124 0.000 2.214 132 N HA 0.144 4.909 4.740 0.042 0.000 0.214 132 N C -0.412 175.029 175.510 -0.115 0.000 1.132 132 N CA -0.233 52.754 53.050 -0.105 0.000 0.856 132 N CB 0.410 38.861 38.487 -0.059 0.000 1.020 132 N HN -0.007 nan 8.380 nan 0.000 0.509 133 L N 1.844 122.986 121.223 -0.135 0.000 2.264 133 L HA 0.464 4.829 4.340 0.042 0.000 0.289 133 L C -0.635 176.140 176.870 -0.159 0.000 1.044 133 L CA -0.702 54.053 54.840 -0.141 0.000 0.807 133 L CB 1.384 43.355 42.059 -0.147 0.000 1.192 133 L HN 0.149 nan 8.230 nan 0.000 0.425 134 L N 5.347 126.466 121.223 -0.174 0.000 2.346 134 L HA 0.631 4.996 4.340 0.042 0.000 0.276 134 L C -0.107 176.621 176.870 -0.237 0.000 1.006 134 L CA -0.660 54.064 54.840 -0.193 0.000 0.817 134 L CB 2.143 44.090 42.059 -0.186 0.000 1.272 134 L HN 0.550 nan 8.230 nan 0.000 0.421 135 I N -0.114 120.309 120.570 -0.245 0.000 2.863 135 I HA 0.697 4.893 4.170 0.042 0.000 0.311 135 I C -0.916 175.092 176.117 -0.182 0.000 1.026 135 I CA -0.595 60.534 61.300 -0.286 0.000 1.077 135 I CB 2.115 39.875 38.000 -0.400 0.000 1.262 135 I HN 0.688 nan 8.210 nan 0.000 0.461 136 N N 0.074 118.688 118.700 -0.145 0.000 2.761 136 N HA 0.322 5.087 4.740 0.042 0.000 0.283 136 N C 0.299 175.755 175.510 -0.089 0.000 1.377 136 N CA -0.213 52.787 53.050 -0.083 0.000 0.791 136 N CB 0.788 39.252 38.487 -0.038 0.000 1.540 136 N HN 0.701 nan 8.380 nan 0.000 0.539 137 T N -3.312 111.192 114.554 -0.083 0.000 3.163 137 T HA -0.062 4.314 4.350 0.042 0.000 0.260 137 T C 0.569 175.246 174.700 -0.038 0.000 1.156 137 T CA 0.835 62.889 62.100 -0.075 0.000 1.072 137 T CB -0.531 68.284 68.868 -0.089 0.000 0.937 137 T HN 0.733 nan 8.240 nan 0.000 0.528 138 E N 0.908 121.092 120.200 -0.027 0.000 2.476 138 E HA 0.363 4.739 4.350 0.042 0.000 0.196 138 E C 1.363 177.969 176.600 0.010 0.000 1.029 138 E CA 0.159 56.554 56.400 -0.009 0.000 0.896 138 E CB -0.199 29.496 29.700 -0.008 0.000 1.012 138 E HN 0.540 nan 8.360 nan 0.000 0.475 139 G N 0.867 109.683 108.800 0.026 0.000 2.144 139 G HA2 -0.229 3.757 3.960 0.042 0.000 0.218 139 G HA3 -0.229 3.757 3.960 0.042 0.000 0.218 139 G C 0.325 175.323 174.900 0.164 0.000 0.988 139 G CA -0.113 45.041 45.100 0.091 0.000 0.659 139 G HN 0.635 nan 8.290 nan 0.000 0.522 140 A N -0.341 122.514 122.820 0.059 0.000 2.316 140 A HA 0.855 5.200 4.320 0.042 0.000 0.284 140 A C -0.013 177.505 177.584 -0.111 0.000 1.115 140 A CA -0.009 52.034 52.037 0.011 0.000 0.812 140 A CB 1.033 20.015 19.000 -0.029 0.000 1.064 140 A HN 1.358 nan 8.150 nan 0.000 0.489 141 I N 0.516 120.980 120.570 -0.177 0.000 2.647 141 I HA 0.560 4.755 4.170 0.042 0.000 0.295 141 I C -0.866 175.138 176.117 -0.188 0.000 1.078 141 I CA -0.582 60.499 61.300 -0.364 0.000 1.048 141 I CB 1.823 39.363 38.000 -0.766 0.000 1.239 141 I HN 0.727 nan 8.210 nan 0.000 0.421 142 K N 6.679 126.980 120.400 -0.165 0.000 2.469 142 K HA 0.567 4.912 4.320 0.042 0.000 0.254 142 K C -1.654 174.914 176.600 -0.053 0.000 0.939 142 K CA -0.769 55.468 56.287 -0.083 0.000 0.812 142 K CB 2.565 35.027 32.500 -0.063 0.000 1.301 142 K HN 0.400 nan 8.250 nan 0.000 0.433 143 L N 1.879 123.117 121.223 0.025 0.000 2.292 143 L HA 0.536 4.901 4.340 0.042 0.000 0.284 143 L C -0.206 176.766 176.870 0.169 0.000 1.065 143 L CA -0.298 54.627 54.840 0.141 0.000 0.806 143 L CB 1.511 43.792 42.059 0.370 0.000 1.175 143 L HN 0.721 nan 8.230 nan 0.000 0.431 144 A N 1.403 124.299 122.820 0.127 0.000 2.355 144 A HA 0.646 4.991 4.320 0.042 0.000 0.324 144 A C -0.158 177.485 177.584 0.098 0.000 1.117 144 A CA -0.432 51.609 52.037 0.006 0.000 0.785 144 A CB 0.828 19.756 19.000 -0.119 0.000 1.254 144 A HN 0.841 nan 8.150 nan 0.000 0.453 145 D N -0.796 119.552 120.400 -0.086 0.000 3.076 145 D HA -0.168 4.498 4.640 0.042 0.000 0.218 145 D C -0.256 175.885 176.300 -0.264 0.000 1.156 145 D CA 1.225 55.176 54.000 -0.082 0.000 0.921 145 D CB -2.202 38.593 40.800 -0.010 0.000 1.113 145 D HN 0.491 nan 8.370 nan 0.000 0.418 146 F N 0.858 120.733 119.950 -0.126 0.000 2.480 146 F HA 0.139 4.691 4.527 0.042 0.000 0.409 146 F C 2.090 177.810 175.800 -0.134 0.000 0.979 146 F CA 2.290 60.215 58.000 -0.124 0.000 1.184 146 F CB 0.165 39.191 39.000 0.043 0.000 0.925 146 F HN 0.267 nan 8.300 nan 0.000 0.543 147 G N 3.327 112.056 108.800 -0.118 0.000 2.184 147 G HA2 -0.331 3.655 3.960 0.042 0.000 0.264 147 G HA3 -0.331 3.655 3.960 0.042 0.000 0.264 147 G C 1.003 175.803 174.900 -0.166 0.000 0.975 147 G CA 0.430 45.499 45.100 -0.052 0.000 0.642 147 G HN 0.641 nan 8.290 nan 0.000 0.536 148 L N -0.029 121.068 121.223 -0.209 0.000 2.313 148 L HA 0.187 4.552 4.340 0.042 0.000 0.214 148 L C 3.167 179.920 176.870 -0.195 0.000 1.119 148 L CA 1.291 55.963 54.840 -0.280 0.000 0.809 148 L CB -0.540 41.434 42.059 -0.143 0.000 0.933 148 L HN 0.414 nan 8.230 nan 0.000 0.449 149 A N 0.193 122.989 122.820 -0.039 0.000 1.898 149 A HA -0.198 4.147 4.320 0.042 0.000 0.216 149 A C 2.462 180.059 177.584 0.023 0.000 1.181 149 A CA 1.279 53.375 52.037 0.099 0.000 0.620 149 A CB -0.415 18.656 19.000 0.120 0.000 0.819 149 A HN 0.277 nan 8.150 nan 0.000 0.442 150 R N -0.483 119.989 120.500 -0.046 0.000 2.066 150 R HA -0.056 4.309 4.340 0.042 0.000 0.232 150 R C 2.414 178.646 176.300 -0.114 0.000 1.131 150 R CA 1.255 57.327 56.100 -0.048 0.000 0.955 150 R CB -0.429 29.844 30.300 -0.046 0.000 0.851 150 R HN 0.440 nan 8.270 nan 0.000 0.432 151 A N 0.623 123.286 122.820 -0.261 0.000 1.859 151 A HA -0.216 4.129 4.320 0.042 0.000 0.218 151 A C 1.834 179.170 177.584 -0.414 0.000 1.209 151 A CA 1.829 53.574 52.037 -0.487 0.000 0.639 151 A CB -0.690 17.773 19.000 -0.894 0.000 0.835 151 A HN 0.377 nan 8.150 nan 0.000 0.450 152 F N -1.544 118.329 119.950 -0.128 0.000 2.437 152 F HA 0.446 4.997 4.527 0.041 0.000 0.288 152 F C 1.483 177.296 175.800 0.022 0.000 1.085 152 F CA 0.460 58.395 58.000 -0.108 0.000 1.430 152 F CB -0.580 38.241 39.000 -0.298 0.000 1.120 152 F HN 0.603 nan 8.300 nan 0.000 0.556 153 G N -0.093 108.867 108.800 0.267 0.000 2.459 153 G HA2 0.197 4.183 3.960 0.042 0.000 0.685 153 G HA3 0.197 4.183 3.960 0.042 0.000 0.685 153 G C -1.962 173.103 174.900 0.275 0.000 1.303 153 G CA -0.965 44.266 45.100 0.218 0.000 0.907 153 G HN 0.016 nan 8.290 nan 0.000 0.632 154 V N 2.861 122.883 119.914 0.180 0.000 2.487 154 V HA 0.790 4.935 4.120 0.042 0.000 0.298 154 V C -1.309 174.833 176.094 0.080 0.000 1.028 154 V CA -0.674 61.704 62.300 0.129 0.000 0.860 154 V CB 1.519 33.401 31.823 0.098 0.000 0.991 154 V HN 0.991 nan 8.190 nan 0.000 0.427 155 P HA 0.559 nan 4.420 nan 0.000 0.292 155 P C 0.702 178.006 177.300 0.007 0.000 1.304 155 P CA -0.503 62.617 63.100 0.033 0.000 0.848 155 P CB 1.741 33.466 31.700 0.041 0.000 1.260 156 V N -1.662 118.257 119.914 0.008 0.000 2.239 156 V HA 0.049 4.194 4.120 0.042 0.000 0.242 156 V C 0.822 176.909 176.094 -0.011 0.000 1.038 156 V CA 0.898 63.196 62.300 -0.003 0.000 1.002 156 V CB -1.206 30.618 31.823 0.003 0.000 0.641 156 V HN 0.341 nan 8.190 nan 0.000 0.449 157 R N 2.738 123.242 120.500 0.006 0.000 2.297 157 R HA 0.419 4.784 4.340 0.042 0.000 0.308 157 R C 0.355 176.649 176.300 -0.009 0.000 1.029 157 R CA 0.241 56.344 56.100 0.006 0.000 0.929 157 R CB 0.301 30.638 30.300 0.061 0.000 1.046 157 R HN 0.729 nan 8.270 nan 0.000 0.461 158 T N -0.466 114.060 114.554 -0.046 0.000 2.906 158 T HA -0.064 4.312 4.350 0.042 0.000 0.320 158 T C 1.651 176.317 174.700 -0.056 0.000 1.088 158 T CA -0.108 61.983 62.100 -0.015 0.000 1.120 158 T CB 0.178 69.044 68.868 -0.004 0.000 1.000 158 T HN 0.713 nan 8.240 nan 0.000 0.550 159 Y N 1.108 121.310 120.300 -0.164 0.000 2.221 159 Y HA -0.249 4.326 4.550 0.041 0.000 0.280 159 Y C 1.832 177.468 175.900 -0.440 0.000 1.225 159 Y CA 1.337 59.327 58.100 -0.183 0.000 1.191 159 Y CB -1.583 36.808 38.460 -0.115 0.000 0.964 159 Y HN 0.734 nan 8.280 nan 0.000 0.530 160 T N -1.908 111.916 114.554 -1.217 0.000 3.206 160 T HA 0.089 4.464 4.350 0.042 0.000 0.253 160 T C 0.271 174.317 174.700 -1.091 0.000 1.042 160 T CA 0.155 61.437 62.100 -1.364 0.000 0.931 160 T CB -1.019 67.272 68.868 -0.962 0.000 1.029 160 T HN 0.800 nan 8.240 nan 0.000 0.564 161 H N -0.309 118.663 119.070 -0.164 0.000 2.740 161 H HA -0.172 4.409 4.556 0.042 0.000 0.306 161 H C 0.045 175.314 175.328 -0.098 0.000 1.096 161 H CA 0.909 56.898 56.048 -0.100 0.000 1.155 161 H CB -2.081 27.631 29.762 -0.084 0.000 1.367 161 H HN 0.625 nan 8.280 nan 0.000 0.387 162 E N 1.238 121.373 120.200 -0.109 0.000 2.384 162 E HA 0.273 4.648 4.350 0.042 0.000 0.266 162 E C 0.128 176.686 176.600 -0.069 0.000 1.012 162 E CA -0.276 56.075 56.400 -0.081 0.000 0.901 162 E CB 1.003 30.638 29.700 -0.107 0.000 0.967 162 E HN 0.166 nan 8.360 nan 0.000 0.435 163 V N 4.582 124.457 119.914 -0.066 0.000 2.637 163 V HA -0.010 4.136 4.120 0.042 0.000 0.296 163 V C 0.337 176.370 176.094 -0.102 0.000 1.046 163 V CA -0.354 61.905 62.300 -0.069 0.000 1.066 163 V CB 1.224 33.007 31.823 -0.067 0.000 0.968 163 V HN 0.438 nan 8.190 nan 0.000 0.483 164 V N 4.963 124.823 119.914 -0.090 0.000 2.572 164 V HA 0.143 4.288 4.120 0.042 0.000 0.291 164 V C 0.889 176.902 176.094 -0.135 0.000 1.039 164 V CA -0.321 61.916 62.300 -0.105 0.000 1.055 164 V CB 1.122 32.897 31.823 -0.081 0.000 0.969 164 V HN 1.090 nan 8.190 nan 0.000 0.482 165 T N 3.616 118.051 114.554 -0.199 0.000 2.926 165 T HA 0.337 4.712 4.350 0.042 0.000 0.307 165 T C 0.800 175.424 174.700 -0.127 0.000 1.059 165 T CA -0.451 61.459 62.100 -0.317 0.000 1.122 165 T CB 0.657 69.157 68.868 -0.615 0.000 0.972 165 T HN 0.417 nan 8.240 nan 0.000 0.545 166 L N 0.184 121.369 121.223 -0.064 0.000 2.607 166 L HA 0.208 4.573 4.340 0.042 0.000 0.228 166 L C 1.535 178.507 176.870 0.171 0.000 1.123 166 L CA -0.240 54.642 54.840 0.071 0.000 0.890 166 L CB -0.166 41.941 42.059 0.080 0.000 1.103 166 L HN 0.705 nan 8.230 nan 0.000 0.468 167 W N -0.448 120.739 121.300 -0.189 0.000 2.425 167 W HA -0.100 4.554 4.660 -0.010 0.000 0.277 167 W C 1.460 177.688 176.519 -0.484 0.000 1.231 167 W CA 0.437 57.528 57.345 -0.425 0.000 1.248 167 W CB -0.546 28.450 29.460 -0.773 0.000 1.117 167 W HN 0.182 nan 8.180 nan 0.000 0.568 168 Y N -0.945 119.588 120.300 0.389 0.000 2.584 168 Y HA 0.296 4.860 4.550 0.024 0.000 0.254 168 Y C 1.151 177.263 175.900 0.353 0.000 1.177 168 Y CA -0.882 57.436 58.100 0.364 0.000 1.216 168 Y CB -0.518 38.074 38.460 0.220 0.000 1.172 168 Y HN -0.349 nan 8.280 nan 0.000 0.529 169 R N 1.698 122.370 120.500 0.286 0.000 2.438 169 R HA 0.542 4.907 4.340 0.042 0.000 0.287 169 R C 0.210 176.423 176.300 -0.145 0.000 1.077 169 R CA -0.164 55.998 56.100 0.102 0.000 1.034 169 R CB 0.495 30.800 30.300 0.009 0.000 0.993 169 R HN 0.248 nan 8.270 nan 0.000 0.459 170 A N 6.071 128.685 122.820 -0.344 0.000 2.386 170 A HA 0.231 4.576 4.320 0.042 0.000 0.248 170 A C -1.607 175.576 177.584 -0.668 0.000 1.082 170 A CA -1.350 50.125 52.037 -0.938 0.000 0.789 170 A CB 0.190 18.893 19.000 -0.496 0.000 1.025 170 A HN 0.693 nan 8.150 nan 0.000 0.490 171 P HA -0.226 nan 4.420 nan 0.000 0.215 171 P C 1.174 178.538 177.300 0.108 0.000 1.153 171 P CA 1.711 64.688 63.100 -0.206 0.000 0.853 171 P CB -0.040 31.685 31.700 0.041 0.000 0.788 172 E N 0.691 121.028 120.200 0.228 0.000 2.118 172 E HA -0.173 4.202 4.350 0.042 0.000 0.195 172 E C 2.135 178.795 176.600 0.099 0.000 0.992 172 E CA 1.137 57.737 56.400 0.334 0.000 0.804 172 E CB -1.246 28.686 29.700 0.386 0.000 0.741 172 E HN 0.275 nan 8.360 nan 0.000 0.458 173 I N 1.104 121.620 120.570 -0.091 0.000 2.127 173 I HA -0.290 3.905 4.170 0.042 0.000 0.241 173 I C 2.721 178.790 176.117 -0.080 0.000 1.075 173 I CA 1.264 62.452 61.300 -0.187 0.000 1.334 173 I CB -0.368 37.411 38.000 -0.368 0.000 1.040 173 I HN 0.069 nan 8.210 nan 0.000 0.405 174 L N 0.069 121.246 121.223 -0.075 0.000 2.291 174 L HA -0.125 4.240 4.340 0.042 0.000 0.214 174 L C 2.124 179.001 176.870 0.011 0.000 1.120 174 L CA 0.808 55.617 54.840 -0.052 0.000 0.799 174 L CB -0.248 41.751 42.059 -0.099 0.000 0.925 174 L HN 0.272 nan 8.230 nan 0.000 0.446 175 L N -0.401 120.860 121.223 0.063 0.000 2.591 175 L HA 0.175 4.540 4.340 0.042 0.000 0.228 175 L C 1.331 178.253 176.870 0.087 0.000 1.133 175 L CA 0.429 55.337 54.840 0.113 0.000 0.880 175 L CB -0.236 41.901 42.059 0.129 0.000 1.033 175 L HN 0.436 nan 8.230 nan 0.000 0.450 176 G N 0.095 108.932 108.800 0.062 0.000 2.136 176 G HA2 -0.303 3.683 3.960 0.042 0.000 0.242 176 G HA3 -0.303 3.683 3.960 0.042 0.000 0.242 176 G C 0.434 175.372 174.900 0.062 0.000 0.989 176 G CA -0.006 45.126 45.100 0.053 0.000 0.682 176 G HN 0.466 nan 8.290 nan 0.000 0.522 177 C N -0.363 118.998 119.300 0.101 0.000 2.633 177 C HA 0.592 5.078 4.460 0.042 0.000 0.415 177 C C 1.702 176.767 174.990 0.125 0.000 1.393 177 C CA 0.037 59.135 59.018 0.133 0.000 1.700 177 C CB 0.396 28.270 27.740 0.223 0.000 2.541 177 C HN 0.487 nan 8.230 nan 0.000 0.603 178 K N 1.294 121.660 120.400 -0.057 0.000 2.314 178 K HA 0.086 4.431 4.320 0.042 0.000 0.198 178 K C -0.535 175.701 176.600 -0.606 0.000 1.045 178 K CA 0.935 57.013 56.287 -0.347 0.000 0.988 178 K CB 0.076 32.232 32.500 -0.574 0.000 0.783 178 K HN 0.791 nan 8.250 nan 0.000 0.484 179 Y N 0.825 121.150 120.300 0.041 0.000 2.376 179 Y HA 0.247 4.822 4.550 0.042 0.000 0.326 179 Y C -0.646 175.266 175.900 0.021 0.000 0.970 179 Y CA -1.704 56.345 58.100 -0.084 0.000 1.248 179 Y CB 0.452 38.890 38.460 -0.036 0.000 1.117 179 Y HN -0.045 nan 8.280 nan 0.000 0.476 180 Y N -0.494 119.907 120.300 0.169 0.000 2.602 180 Y HA 0.869 5.446 4.550 0.044 0.000 0.330 180 Y C 0.297 176.254 175.900 0.096 0.000 1.114 180 Y CA -1.504 56.669 58.100 0.123 0.000 1.182 180 Y CB 1.108 39.621 38.460 0.089 0.000 1.305 180 Y HN 0.398 nan 8.280 nan 0.000 0.502 181 S N -1.372 114.474 115.700 0.243 0.000 2.786 181 S HA 0.254 4.749 4.470 0.042 0.000 0.307 181 S C 1.011 175.659 174.600 0.080 0.000 1.121 181 S CA -0.098 58.165 58.200 0.106 0.000 0.975 181 S CB 0.758 63.998 63.200 0.068 0.000 1.220 181 S HN 0.945 nan 8.310 nan 0.000 0.550 182 T N -1.649 112.845 114.554 -0.100 0.000 2.848 182 T HA -0.133 4.243 4.350 0.042 0.000 0.269 182 T C 1.807 176.443 174.700 -0.108 0.000 1.081 182 T CA 1.375 63.252 62.100 -0.372 0.000 1.125 182 T CB -1.104 67.251 68.868 -0.855 0.000 0.848 182 T HN 0.975 nan 8.240 nan 0.000 0.503 183 A N 1.527 124.363 122.820 0.025 0.000 2.168 183 A HA 0.207 4.552 4.320 0.042 0.000 0.215 183 A C 2.624 180.321 177.584 0.188 0.000 1.152 183 A CA 1.117 53.224 52.037 0.116 0.000 0.716 183 A CB -0.904 18.157 19.000 0.103 0.000 0.794 183 A HN 0.789 nan 8.150 nan 0.000 0.465 184 V N -2.051 117.962 119.914 0.166 0.000 2.490 184 V HA -0.196 3.949 4.120 0.042 0.000 0.250 184 V C 1.560 177.802 176.094 0.246 0.000 1.061 184 V CA 2.388 64.785 62.300 0.162 0.000 1.064 184 V CB -0.685 31.189 31.823 0.086 0.000 0.670 184 V HN 0.411 nan 8.190 nan 0.000 0.461 185 D N 0.354 120.917 120.400 0.271 0.000 2.234 185 D HA 0.001 4.666 4.640 0.042 0.000 0.205 185 D C 2.187 178.656 176.300 0.281 0.000 0.962 185 D CA 1.079 55.254 54.000 0.292 0.000 0.855 185 D CB 0.017 41.059 40.800 0.403 0.000 0.951 185 D HN 0.416 nan 8.370 nan 0.000 0.500 186 I N 0.706 121.455 120.570 0.298 0.000 2.202 186 I HA -0.206 3.990 4.170 0.042 0.000 0.242 186 I C 2.339 178.603 176.117 0.246 0.000 1.091 186 I CA 0.727 62.172 61.300 0.242 0.000 1.368 186 I CB -1.068 37.062 38.000 0.217 0.000 1.058 186 I HN 0.258 nan 8.210 nan 0.000 0.410 187 W N 1.997 123.367 121.300 0.118 0.000 2.333 187 W HA -0.255 4.430 4.660 0.042 0.000 0.316 187 W C 2.594 179.211 176.519 0.163 0.000 1.215 187 W CA 2.028 59.445 57.345 0.121 0.000 1.278 187 W CB -0.576 28.943 29.460 0.098 0.000 1.154 187 W HN 0.091 nan 8.180 nan 0.000 0.486 188 S N 1.356 117.353 115.700 0.495 0.000 2.368 188 S HA -0.277 4.218 4.470 0.042 0.000 0.226 188 S C 1.718 176.428 174.600 0.183 0.000 1.044 188 S CA 1.941 60.362 58.200 0.367 0.000 1.062 188 S CB -1.076 62.281 63.200 0.261 0.000 0.931 188 S HN 0.277 nan 8.310 nan 0.000 0.440 189 L N 2.006 123.307 121.223 0.130 0.000 2.131 189 L HA 0.031 4.396 4.340 0.042 0.000 0.210 189 L C 2.227 179.161 176.870 0.107 0.000 1.092 189 L CA 1.913 56.804 54.840 0.086 0.000 0.759 189 L CB -1.456 40.655 42.059 0.086 0.000 0.903 189 L HN 0.312 nan 8.230 nan 0.000 0.435 190 G N -1.321 107.516 108.800 0.062 0.000 2.418 190 G HA2 -0.276 3.709 3.960 0.042 0.000 0.217 190 G HA3 -0.276 3.709 3.960 0.042 0.000 0.217 190 G C 1.602 176.480 174.900 -0.036 0.000 1.158 190 G CA 1.021 46.132 45.100 0.019 0.000 0.771 190 G HN 0.525 nan 8.290 nan 0.000 0.545 191 C N 0.278 119.531 119.300 -0.079 0.000 2.440 191 C HA 0.114 4.599 4.460 0.042 0.000 0.278 191 C C 2.802 177.851 174.990 0.099 0.000 1.295 191 C CA 0.260 59.249 59.018 -0.048 0.000 1.738 191 C CB -0.893 26.949 27.740 0.171 0.000 1.987 191 C HN 0.460 nan 8.230 nan 0.000 0.492 192 I N -0.072 120.594 120.570 0.161 0.000 2.353 192 I HA -0.140 4.056 4.170 0.042 0.000 0.248 192 I C 2.430 178.658 176.117 0.185 0.000 1.119 192 I CA 1.162 62.545 61.300 0.137 0.000 1.417 192 I CB -0.509 37.496 38.000 0.008 0.000 1.078 192 I HN 0.242 nan 8.210 nan 0.000 0.421 193 F N 2.477 122.429 119.950 0.002 0.000 2.069 193 F HA -0.259 4.292 4.527 0.040 0.000 0.298 193 F C 2.500 178.274 175.800 -0.044 0.000 1.113 193 F CA 1.439 59.441 58.000 0.004 0.000 1.214 193 F CB -0.898 38.092 39.000 -0.016 0.000 0.978 193 F HN 0.030 nan 8.300 nan 0.000 0.474 194 A N -0.210 122.477 122.820 -0.222 0.000 1.940 194 A HA -0.271 4.075 4.320 0.042 0.000 0.219 194 A C 2.297 179.731 177.584 -0.250 0.000 1.176 194 A CA 1.951 53.740 52.037 -0.412 0.000 0.631 194 A CB -1.053 17.676 19.000 -0.452 0.000 0.814 194 A HN 0.609 nan 8.150 nan 0.000 0.446 195 E N -0.766 119.368 120.200 -0.111 0.000 2.046 195 E HA -0.138 4.237 4.350 0.042 0.000 0.190 195 E C 2.116 178.719 176.600 0.007 0.000 0.982 195 E CA 1.062 57.438 56.400 -0.040 0.000 0.800 195 E CB -0.198 29.543 29.700 0.068 0.000 0.756 195 E HN 0.626 nan 8.360 nan 0.000 0.449 196 M N 0.200 119.845 119.600 0.074 0.000 2.082 196 M HA -0.196 4.309 4.480 0.042 0.000 0.258 196 M C 2.365 178.690 176.300 0.042 0.000 1.069 196 M CA 1.283 56.648 55.300 0.108 0.000 1.102 196 M CB -0.282 32.453 32.600 0.224 0.000 1.336 196 M HN 0.128 nan 8.290 nan 0.000 0.404 197 V N 0.211 120.114 119.914 -0.019 0.000 2.307 197 V HA -0.220 3.925 4.120 0.042 0.000 0.245 197 V C 2.606 178.642 176.094 -0.096 0.000 1.045 197 V CA 2.350 64.606 62.300 -0.073 0.000 1.024 197 V CB -0.958 30.735 31.823 -0.216 0.000 0.651 197 V HN 0.657 nan 8.190 nan 0.000 0.449 198 T N -2.351 112.122 114.554 -0.135 0.000 3.067 198 T HA -0.022 4.353 4.350 0.042 0.000 0.257 198 T C 0.975 175.618 174.700 -0.095 0.000 1.105 198 T CA 0.383 62.405 62.100 -0.130 0.000 1.104 198 T CB -0.125 68.635 68.868 -0.180 0.000 0.925 198 T HN 0.601 nan 8.240 nan 0.000 0.498 199 R N -0.045 120.413 120.500 -0.070 0.000 3.527 199 R HA -0.103 4.262 4.340 0.042 0.000 0.288 199 R C -0.120 176.149 176.300 -0.052 0.000 1.146 199 R CA 0.463 56.534 56.100 -0.048 0.000 0.778 199 R CB -2.598 27.674 30.300 -0.047 0.000 1.289 199 R HN 0.551 nan 8.270 nan 0.000 0.454 200 R N -0.209 120.249 120.500 -0.069 0.000 2.736 200 R HA 0.468 4.833 4.340 0.042 0.000 0.250 200 R C -1.187 175.032 176.300 -0.135 0.000 1.098 200 R CA 0.110 56.151 56.100 -0.097 0.000 0.978 200 R CB 1.513 31.733 30.300 -0.133 0.000 1.263 200 R HN 0.240 nan 8.270 nan 0.000 0.460 201 A N 3.191 125.918 122.820 -0.156 0.000 2.511 201 A HA 0.079 4.424 4.320 0.042 0.000 0.242 201 A C 0.938 178.304 177.584 -0.362 0.000 1.069 201 A CA -0.182 51.729 52.037 -0.211 0.000 0.763 201 A CB 0.342 19.116 19.000 -0.377 0.000 1.001 201 A HN 0.684 nan 8.150 nan 0.000 0.498 202 L N 1.912 122.877 121.223 -0.429 0.000 2.005 202 L HA 0.091 4.457 4.340 0.042 0.000 0.207 202 L C 0.275 176.714 176.870 -0.719 0.000 1.072 202 L CA 1.951 56.355 54.840 -0.727 0.000 0.744 202 L CB -0.414 40.970 42.059 -1.124 0.000 0.895 202 L HN 0.625 nan 8.230 nan 0.000 0.433 203 F N 0.939 120.694 119.950 -0.326 0.000 2.449 203 F HA 0.390 4.947 4.527 0.049 0.000 0.329 203 F C -2.000 173.430 175.800 -0.617 0.000 1.245 203 F CA -2.864 54.929 58.000 -0.346 0.000 1.193 203 F CB 0.038 38.942 39.000 -0.160 0.000 1.425 203 F HN 0.045 nan 8.300 nan 0.000 0.544 204 P HA 0.117 nan 4.420 nan 0.000 0.226 204 P C 0.624 177.491 177.300 -0.722 0.000 1.783 204 P CA 0.262 62.357 63.100 -1.676 0.000 0.980 204 P CB 0.198 30.975 31.700 -1.537 0.000 1.967 205 G N 1.899 110.528 108.800 -0.286 0.000 2.491 205 G HA2 0.170 4.155 3.960 0.042 0.000 0.242 205 G HA3 0.170 4.155 3.960 0.042 0.000 0.242 205 G C 0.371 175.416 174.900 0.242 0.000 1.266 205 G CA -0.349 44.755 45.100 0.008 0.000 0.844 205 G HN 0.337 nan 8.290 nan 0.000 0.571 206 D N -1.508 118.964 120.400 0.120 0.000 2.599 206 D HA 0.196 4.861 4.640 0.042 0.000 0.249 206 D C 0.433 176.756 176.300 0.038 0.000 1.313 206 D CA 0.129 54.207 54.000 0.130 0.000 0.815 206 D CB 0.029 40.900 40.800 0.118 0.000 1.077 206 D HN 0.523 nan 8.370 nan 0.000 0.492 207 S N -1.639 114.060 115.700 -0.001 0.000 2.636 207 S HA 0.269 4.764 4.470 0.042 0.000 0.266 207 S C 0.359 174.910 174.600 -0.083 0.000 1.147 207 S CA -0.810 57.364 58.200 -0.044 0.000 0.815 207 S CB 1.220 64.380 63.200 -0.065 0.000 1.119 207 S HN -0.120 nan 8.310 nan 0.000 0.470 208 E N -0.231 119.908 120.200 -0.102 0.000 2.152 208 E HA -0.024 4.352 4.350 0.042 0.000 0.192 208 E C 1.440 177.897 176.600 -0.238 0.000 0.983 208 E CA 1.049 57.368 56.400 -0.134 0.000 0.818 208 E CB -0.200 29.437 29.700 -0.104 0.000 0.758 208 E HN 0.535 nan 8.360 nan 0.000 0.467 209 I N 1.344 121.739 120.570 -0.293 0.000 2.500 209 I HA -0.160 4.036 4.170 0.042 0.000 0.252 209 I C 1.789 177.541 176.117 -0.608 0.000 1.142 209 I CA 1.130 62.100 61.300 -0.551 0.000 1.451 209 I CB 0.119 37.764 38.000 -0.592 0.000 1.093 209 I HN -0.070 nan 8.210 nan 0.000 0.430 210 D N -0.543 119.654 120.400 -0.338 0.000 2.144 210 D HA -0.265 4.400 4.640 0.042 0.000 0.200 210 D C 2.134 178.314 176.300 -0.200 0.000 0.978 210 D CA 1.125 54.999 54.000 -0.209 0.000 0.833 210 D CB 0.056 40.792 40.800 -0.107 0.000 0.961 210 D HN 0.339 nan 8.370 nan 0.000 0.470 211 Q N -0.436 119.245 119.800 -0.199 0.000 2.046 211 Q HA -0.055 4.310 4.340 0.042 0.000 0.200 211 Q C 1.923 177.737 176.000 -0.310 0.000 0.975 211 Q CA 0.983 56.678 55.803 -0.180 0.000 0.836 211 Q CB -0.500 28.181 28.738 -0.095 0.000 0.896 211 Q HN 0.321 nan 8.270 nan 0.000 0.428 212 L N -0.473 120.499 121.223 -0.418 0.000 2.046 212 L HA -0.069 4.297 4.340 0.042 0.000 0.208 212 L C 1.793 178.143 176.870 -0.867 0.000 1.077 212 L CA 1.653 56.086 54.840 -0.679 0.000 0.747 212 L CB -0.665 40.945 42.059 -0.747 0.000 0.896 212 L HN 0.284 nan 8.230 nan 0.000 0.432 213 F N -0.350 119.131 119.950 -0.783 0.000 2.367 213 F HA 0.009 4.560 4.527 0.040 0.000 0.298 213 F C 2.543 177.946 175.800 -0.662 0.000 1.094 213 F CA 0.592 58.171 58.000 -0.702 0.000 1.409 213 F CB -0.800 38.003 39.000 -0.329 0.000 1.064 213 F HN 0.110 nan 8.300 nan 0.000 0.528 214 R N 0.130 120.452 120.500 -0.297 0.000 2.092 214 R HA -0.106 4.259 4.340 0.042 0.000 0.231 214 R C 2.240 178.336 176.300 -0.340 0.000 1.119 214 R CA 1.286 57.222 56.100 -0.273 0.000 0.970 214 R CB -0.467 29.748 30.300 -0.143 0.000 0.864 214 R HN 0.247 nan 8.270 nan 0.000 0.440 215 I N 0.266 120.509 120.570 -0.545 0.000 2.127 215 I HA -0.312 3.884 4.170 0.042 0.000 0.241 215 I C 1.935 178.040 176.117 -0.020 0.000 1.075 215 I CA 1.350 62.248 61.300 -0.669 0.000 1.334 215 I CB -0.381 37.400 38.000 -0.365 0.000 1.040 215 I HN 0.037 nan 8.210 nan 0.000 0.405 216 F N 1.425 121.287 119.950 -0.147 0.000 2.120 216 F HA -0.209 4.344 4.527 0.043 0.000 0.300 216 F C 2.713 178.417 175.800 -0.160 0.000 1.095 216 F CA 1.390 59.374 58.000 -0.027 0.000 1.249 216 F CB -1.178 37.800 39.000 -0.036 0.000 0.995 216 F HN 0.042 nan 8.300 nan 0.000 0.480 217 R N -0.884 119.394 120.500 -0.371 0.000 2.092 217 R HA -0.100 4.266 4.340 0.042 0.000 0.231 217 R C 2.063 178.293 176.300 -0.117 0.000 1.119 217 R CA 1.836 57.601 56.100 -0.558 0.000 0.970 217 R CB -0.832 28.981 30.300 -0.811 0.000 0.864 217 R HN 0.201 nan 8.270 nan 0.000 0.440 218 T N 0.720 115.277 114.554 0.005 0.000 2.894 218 T HA 0.087 4.462 4.350 0.042 0.000 0.258 218 T C 1.573 176.370 174.700 0.162 0.000 1.043 218 T CA 0.787 62.944 62.100 0.096 0.000 1.141 218 T CB 0.171 69.197 68.868 0.263 0.000 0.873 218 T HN 0.109 nan 8.240 nan 0.000 0.449 219 L N 0.236 121.597 121.223 0.231 0.000 2.693 219 L HA 0.393 4.758 4.340 0.042 0.000 0.235 219 L C 0.981 178.092 176.870 0.402 0.000 1.127 219 L CA -0.346 54.673 54.840 0.299 0.000 0.914 219 L CB -0.047 42.137 42.059 0.208 0.000 1.193 219 L HN 0.397 nan 8.230 nan 0.000 0.502 220 G N 0.752 109.755 108.800 0.338 0.000 2.862 220 G HA2 -0.206 3.780 3.960 0.042 0.000 0.686 220 G HA3 -0.206 3.780 3.960 0.042 0.000 0.686 220 G C -0.119 174.901 174.900 0.201 0.000 1.134 220 G CA -0.658 44.612 45.100 0.284 0.000 0.791 220 G HN 0.003 nan 8.290 nan 0.000 0.592 221 T N 4.913 119.479 114.554 0.021 0.000 2.831 221 T HA 0.375 4.751 4.350 0.042 0.000 0.291 221 T C -1.500 172.951 174.700 -0.414 0.000 0.981 221 T CA 0.355 62.191 62.100 -0.440 0.000 1.174 221 T CB 0.575 69.283 68.868 -0.267 0.000 0.929 221 T HN 0.582 nan 8.240 nan 0.000 0.532 222 P HA 0.274 nan 4.420 nan 0.000 0.269 222 P C -0.546 176.626 177.300 -0.214 0.000 1.215 222 P CA -0.355 62.403 63.100 -0.570 0.000 0.780 222 P CB 0.550 31.852 31.700 -0.663 0.000 0.898 223 D N -0.892 119.448 120.400 -0.101 0.000 2.744 223 D HA 0.163 4.829 4.640 0.042 0.000 0.304 223 D C 0.579 176.848 176.300 -0.052 0.000 1.179 223 D CA -0.579 53.379 54.000 -0.070 0.000 1.024 223 D CB 0.122 40.905 40.800 -0.028 0.000 1.453 223 D HN 0.090 nan 8.370 nan 0.000 0.529 224 E N -0.467 119.688 120.200 -0.075 0.000 2.265 224 E HA -0.044 4.331 4.350 0.042 0.000 0.196 224 E C 1.902 178.515 176.600 0.021 0.000 0.996 224 E CA 0.560 56.933 56.400 -0.045 0.000 0.832 224 E CB -0.088 29.571 29.700 -0.067 0.000 0.756 224 E HN 0.357 nan 8.360 nan 0.000 0.491 225 V N 1.060 120.993 119.914 0.031 0.000 2.255 225 V HA -0.189 3.957 4.120 0.042 0.000 0.243 225 V C 2.634 178.782 176.094 0.090 0.000 1.038 225 V CA 1.707 64.038 62.300 0.051 0.000 1.008 225 V CB -0.726 31.124 31.823 0.045 0.000 0.645 225 V HN 0.233 nan 8.190 nan 0.000 0.449 226 V N -4.044 115.942 119.914 0.119 0.000 2.667 226 V HA -0.038 4.107 4.120 0.042 0.000 0.252 226 V C 0.878 177.128 176.094 0.260 0.000 1.065 226 V CA 0.950 63.359 62.300 0.181 0.000 1.083 226 V CB -0.197 31.766 31.823 0.232 0.000 0.692 226 V HN 0.610 nan 8.190 nan 0.000 0.468 227 W N 2.018 123.325 121.300 0.011 0.000 2.330 227 W HA 0.587 5.272 4.660 0.042 0.000 0.286 227 W C -3.339 173.163 176.519 -0.028 0.000 1.019 227 W CA -3.411 53.942 57.345 0.013 0.000 1.485 227 W CB 0.704 30.167 29.460 0.004 0.000 1.457 227 W HN 0.114 nan 8.180 nan 0.000 0.359 228 P HA 0.199 nan 4.420 nan 0.000 0.260 228 P C 0.876 178.222 177.300 0.076 0.000 1.185 228 P CA 2.615 65.790 63.100 0.123 0.000 0.763 228 P CB 0.640 32.415 31.700 0.126 0.000 0.776 229 G N 2.056 110.802 108.800 -0.091 0.000 2.238 229 G HA2 -0.300 3.686 3.960 0.042 0.000 0.217 229 G HA3 -0.300 3.686 3.960 0.042 0.000 0.217 229 G C 1.054 175.745 174.900 -0.349 0.000 0.996 229 G CA 0.103 45.120 45.100 -0.137 0.000 0.632 229 G HN 0.477 nan 8.290 nan 0.000 0.503 230 V N 2.108 121.655 119.914 -0.611 0.000 2.278 230 V HA -0.215 3.931 4.120 0.042 0.000 0.251 230 V C 3.115 178.704 176.094 -0.842 0.000 1.062 230 V CA 4.326 66.048 62.300 -0.964 0.000 1.038 230 V CB -0.674 30.464 31.823 -1.142 0.000 0.646 230 V HN 1.145 nan 8.190 nan 0.000 0.447 231 T N -1.863 112.164 114.554 -0.879 0.000 3.007 231 T HA -0.085 4.291 4.350 0.042 0.000 0.270 231 T C 1.443 175.812 174.700 -0.550 0.000 1.107 231 T CA 1.270 62.643 62.100 -1.212 0.000 1.118 231 T CB -0.484 67.938 68.868 -0.743 0.000 0.889 231 T HN 0.746 nan 8.240 nan 0.000 0.506 232 S N -0.008 115.483 115.700 -0.349 0.000 2.582 232 S HA 0.424 4.920 4.470 0.042 0.000 0.234 232 S C 0.467 175.005 174.600 -0.105 0.000 0.961 232 S CA -0.815 57.282 58.200 -0.170 0.000 0.953 232 S CB -0.586 62.541 63.200 -0.122 0.000 0.800 232 S HN 0.403 nan 8.310 nan 0.000 0.471 233 M N 1.857 121.382 119.600 -0.126 0.000 2.242 233 M HA 0.267 4.772 4.480 0.042 0.000 0.344 233 M C -1.626 174.698 176.300 0.040 0.000 1.140 233 M CA -1.994 53.280 55.300 -0.043 0.000 1.160 233 M CB 0.557 33.103 32.600 -0.090 0.000 1.491 233 M HN -0.037 nan 8.290 nan 0.000 0.459 234 P HA -0.185 nan 4.420 nan 0.000 0.216 234 P C 0.172 177.511 177.300 0.065 0.000 1.154 234 P CA 1.460 64.587 63.100 0.045 0.000 0.865 234 P CB 0.175 31.895 31.700 0.033 0.000 0.789 235 D N -3.443 117.018 120.400 0.102 0.000 2.363 235 D HA 0.029 4.694 4.640 0.042 0.000 0.214 235 D C 0.064 176.486 176.300 0.204 0.000 1.093 235 D CA -0.223 53.850 54.000 0.123 0.000 0.837 235 D CB -0.364 40.507 40.800 0.119 0.000 0.948 235 D HN 0.224 nan 8.370 nan 0.000 0.507 236 Y N 2.589 122.935 120.300 0.076 0.000 2.436 236 Y HA 0.115 4.691 4.550 0.042 0.000 0.336 236 Y C -0.093 175.636 175.900 -0.284 0.000 1.049 236 Y CA -0.173 57.968 58.100 0.068 0.000 1.294 236 Y CB 0.390 38.844 38.460 -0.010 0.000 1.179 236 Y HN -0.377 nan 8.280 nan 0.000 0.520 237 K N 8.214 127.662 120.400 -1.587 0.000 2.323 237 K HA 0.276 4.622 4.320 0.042 0.000 0.259 237 K C -2.327 173.500 176.600 -1.288 0.000 0.947 237 K CA -2.118 53.475 56.287 -1.157 0.000 0.819 237 K CB 1.551 33.544 32.500 -0.845 0.000 1.109 237 K HN 0.398 nan 8.250 nan 0.000 0.429 238 P HA -0.145 nan 4.420 nan 0.000 0.223 238 P C 0.858 178.009 177.300 -0.249 0.000 1.144 238 P CA 1.046 64.022 63.100 -0.207 0.000 0.783 238 P CB 0.180 31.861 31.700 -0.033 0.000 0.771 239 S N -2.334 113.170 115.700 -0.327 0.000 2.607 239 S HA -0.002 4.493 4.470 0.042 0.000 0.224 239 S C 0.535 175.078 174.600 -0.095 0.000 0.969 239 S CA -0.268 57.817 58.200 -0.191 0.000 0.927 239 S CB -1.209 61.914 63.200 -0.128 0.000 0.772 239 S HN -0.128 nan 8.310 nan 0.000 0.533 240 F N 3.567 123.465 119.950 -0.087 0.000 2.608 240 F HA 0.308 4.862 4.527 0.045 0.000 0.380 240 F C -1.970 173.714 175.800 -0.193 0.000 1.083 240 F CA -2.540 55.456 58.000 -0.007 0.000 1.266 240 F CB -0.892 38.177 39.000 0.115 0.000 1.076 240 F HN 0.036 nan 8.300 nan 0.000 0.574 241 P HA -0.045 nan 4.420 nan 0.000 0.266 241 P C -0.659 176.304 177.300 -0.562 0.000 1.186 241 P CA 0.103 62.846 63.100 -0.595 0.000 0.767 241 P CB 0.418 31.359 31.700 -1.265 0.000 0.820 242 K N 2.928 123.033 120.400 -0.493 0.000 2.356 242 K HA 0.191 4.536 4.320 0.042 0.000 0.243 242 K C -0.679 175.793 176.600 -0.215 0.000 1.072 242 K CA -0.333 55.813 56.287 -0.235 0.000 1.014 242 K CB 0.265 32.678 32.500 -0.145 0.000 1.523 242 K HN 0.449 nan 8.250 nan 0.000 0.455 243 W N 1.726 122.993 121.300 -0.054 0.000 2.313 243 W HA 0.371 5.061 4.660 0.049 0.000 0.328 243 W C 0.448 176.973 176.519 0.011 0.000 1.197 243 W CA -1.060 56.277 57.345 -0.013 0.000 1.235 243 W CB 1.055 30.524 29.460 0.015 0.000 1.158 243 W HN 0.438 nan 8.180 nan 0.000 0.578 244 A N 3.448 126.432 122.820 0.273 0.000 2.354 244 A HA 0.332 4.678 4.320 0.042 0.000 0.269 244 A C 0.277 177.978 177.584 0.195 0.000 1.109 244 A CA -0.567 51.581 52.037 0.185 0.000 0.800 244 A CB 0.296 19.376 19.000 0.134 0.000 1.045 244 A HN 0.680 nan 8.150 nan 0.000 0.489 245 R N 1.863 122.467 120.500 0.174 0.000 2.449 245 R HA 0.099 4.465 4.340 0.042 0.000 0.296 245 R C -0.576 175.812 176.300 0.146 0.000 1.047 245 R CA -0.182 56.026 56.100 0.181 0.000 1.018 245 R CB 0.301 30.716 30.300 0.191 0.000 0.962 245 R HN 0.713 nan 8.270 nan 0.000 0.428 246 Q N 2.389 122.272 119.800 0.139 0.000 2.293 246 Q HA 0.075 4.440 4.340 0.042 0.000 0.251 246 Q C -0.652 175.436 176.000 0.147 0.000 0.930 246 Q CA -0.129 55.737 55.803 0.105 0.000 0.893 246 Q CB 1.064 29.831 28.738 0.048 0.000 1.215 246 Q HN 0.583 nan 8.270 nan 0.000 0.425 247 D N 0.847 121.316 120.400 0.116 0.000 2.506 247 D HA -0.101 4.564 4.640 0.042 0.000 0.234 247 D C 0.404 176.801 176.300 0.161 0.000 1.143 247 D CA 0.318 54.402 54.000 0.140 0.000 0.871 247 D CB 0.460 41.304 40.800 0.072 0.000 1.190 247 D HN 0.374 nan 8.370 nan 0.000 0.459 248 F N 0.912 120.829 119.950 -0.055 0.000 2.416 248 F HA -0.117 4.438 4.527 0.048 0.000 0.296 248 F C 2.646 178.385 175.800 -0.103 0.000 1.099 248 F CA 0.747 58.691 58.000 -0.095 0.000 1.427 248 F CB -0.508 38.424 39.000 -0.113 0.000 1.079 248 F HN 0.400 nan 8.300 nan 0.000 0.536 249 S N -0.249 115.502 115.700 0.085 0.000 2.407 249 S HA -0.302 4.193 4.470 0.042 0.000 0.235 249 S C 2.100 176.673 174.600 -0.045 0.000 1.036 249 S CA 1.598 59.801 58.200 0.006 0.000 1.013 249 S CB -0.594 62.617 63.200 0.017 0.000 0.820 249 S HN 0.467 nan 8.310 nan 0.000 0.476 250 K N 0.655 121.024 120.400 -0.052 0.000 2.211 250 K HA 0.101 4.447 4.320 0.042 0.000 0.201 250 K C 1.965 178.468 176.600 -0.161 0.000 1.052 250 K CA 0.898 57.134 56.287 -0.086 0.000 0.973 250 K CB -0.127 32.339 32.500 -0.056 0.000 0.766 250 K HN 0.359 nan 8.250 nan 0.000 0.466 251 V N 1.365 121.126 119.914 -0.256 0.000 2.261 251 V HA -0.172 3.973 4.120 0.042 0.000 0.246 251 V C 1.645 177.513 176.094 -0.376 0.000 1.047 251 V CA 1.762 63.822 62.300 -0.401 0.000 1.015 251 V CB -0.091 31.277 31.823 -0.758 0.000 0.642 251 V HN 0.338 nan 8.190 nan 0.000 0.446 252 V N -3.238 116.465 119.914 -0.352 0.000 2.699 252 V HA 0.402 4.547 4.120 0.042 0.000 0.311 252 V C -1.412 174.561 176.094 -0.200 0.000 1.160 252 V CA -1.360 60.757 62.300 -0.306 0.000 1.313 252 V CB 0.016 31.600 31.823 -0.397 0.000 1.553 252 V HN 0.266 nan 8.190 nan 0.000 0.630 253 P HA -0.170 nan 4.420 nan 0.000 0.219 253 P C -0.951 176.301 177.300 -0.080 0.000 1.161 253 P CA 2.638 65.678 63.100 -0.100 0.000 0.909 253 P CB -1.360 30.287 31.700 -0.087 0.000 0.793 254 P HA -0.061 nan 4.420 nan 0.000 0.220 254 P C 0.801 178.075 177.300 -0.043 0.000 1.148 254 P CA 0.467 63.535 63.100 -0.053 0.000 0.803 254 P CB -0.267 31.402 31.700 -0.051 0.000 0.782 255 L N 2.116 123.294 121.223 -0.076 0.000 2.490 255 L HA 0.025 4.390 4.340 0.042 0.000 0.274 255 L C 0.518 177.375 176.870 -0.022 0.000 1.201 255 L CA -0.028 54.775 54.840 -0.061 0.000 0.869 255 L CB -0.286 41.669 42.059 -0.173 0.000 1.123 255 L HN -0.040 nan 8.230 nan 0.000 0.484 256 D N 1.708 122.130 120.400 0.037 0.000 2.398 256 D HA 0.042 4.708 4.640 0.042 0.000 0.247 256 D C 0.797 177.116 176.300 0.032 0.000 1.227 256 D CA -0.275 53.755 54.000 0.051 0.000 0.980 256 D CB 0.462 41.322 40.800 0.099 0.000 1.106 256 D HN 0.584 nan 8.370 nan 0.000 0.493 257 E N -0.622 119.602 120.200 0.041 0.000 2.085 257 E HA -0.197 4.178 4.350 0.042 0.000 0.194 257 E C 1.221 177.848 176.600 0.044 0.000 0.994 257 E CA 1.485 57.904 56.400 0.031 0.000 0.801 257 E CB -0.207 29.514 29.700 0.035 0.000 0.743 257 E HN 0.465 nan 8.360 nan 0.000 0.453 258 D N -1.134 119.333 120.400 0.113 0.000 2.144 258 D HA -0.083 4.582 4.640 0.042 0.000 0.200 258 D C 1.793 178.065 176.300 -0.047 0.000 0.978 258 D CA 1.346 55.476 54.000 0.217 0.000 0.833 258 D CB -0.396 40.623 40.800 0.366 0.000 0.961 258 D HN 0.352 nan 8.370 nan 0.000 0.470 259 G N 0.860 109.516 108.800 -0.240 0.000 2.394 259 G HA2 -0.221 3.764 3.960 0.042 0.000 0.214 259 G HA3 -0.221 3.764 3.960 0.042 0.000 0.214 259 G C 1.705 176.393 174.900 -0.352 0.000 1.176 259 G CA 0.117 44.802 45.100 -0.692 0.000 0.786 259 G HN 0.198 nan 8.290 nan 0.000 0.533 260 R N 0.541 120.934 120.500 -0.178 0.000 2.096 260 R HA -0.061 4.304 4.340 0.042 0.000 0.235 260 R C 2.848 179.069 176.300 -0.132 0.000 1.127 260 R CA 1.385 57.437 56.100 -0.080 0.000 0.968 260 R CB -0.555 29.747 30.300 0.002 0.000 0.861 260 R HN 0.419 nan 8.270 nan 0.000 0.440 261 S N 1.127 116.759 115.700 -0.114 0.000 2.368 261 S HA -0.102 4.393 4.470 0.042 0.000 0.225 261 S C 1.921 176.440 174.600 -0.136 0.000 1.030 261 S CA 0.843 58.999 58.200 -0.074 0.000 0.999 261 S CB -0.087 63.169 63.200 0.094 0.000 0.844 261 S HN 0.324 nan 8.310 nan 0.000 0.459 262 L N 0.490 121.497 121.223 -0.361 0.000 2.027 262 L HA -0.015 4.351 4.340 0.042 0.000 0.206 262 L C 2.493 179.247 176.870 -0.193 0.000 1.074 262 L CA 1.520 56.068 54.840 -0.487 0.000 0.745 262 L CB -0.420 41.220 42.059 -0.698 0.000 0.898 262 L HN 0.426 nan 8.230 nan 0.000 0.433 263 L N -0.678 120.490 121.223 -0.092 0.000 2.079 263 L HA -0.253 4.113 4.340 0.042 0.000 0.210 263 L C 2.672 179.488 176.870 -0.089 0.000 1.081 263 L CA 2.126 56.967 54.840 0.002 0.000 0.752 263 L CB -0.654 41.372 42.059 -0.056 0.000 0.896 263 L HN 0.268 nan 8.230 nan 0.000 0.433 264 S N -0.984 114.565 115.700 -0.251 0.000 2.365 264 S HA -0.289 4.206 4.470 0.042 0.000 0.225 264 S C 1.955 176.219 174.600 -0.559 0.000 1.039 264 S CA 1.920 59.791 58.200 -0.550 0.000 1.033 264 S CB -0.255 62.507 63.200 -0.730 0.000 0.887 264 S HN 0.724 nan 8.310 nan 0.000 0.447 265 Q N -0.487 119.058 119.800 -0.426 0.000 2.311 265 Q HA 0.145 4.511 4.340 0.042 0.000 0.203 265 Q C 2.017 177.931 176.000 -0.142 0.000 0.954 265 Q CA 0.904 56.468 55.803 -0.398 0.000 0.885 265 Q CB -0.084 28.635 28.738 -0.032 0.000 0.963 265 Q HN 0.610 nan 8.270 nan 0.000 0.471 266 M N -0.336 119.199 119.600 -0.108 0.000 2.506 266 M HA 0.006 4.511 4.480 0.042 0.000 0.260 266 M C 1.105 177.365 176.300 -0.067 0.000 1.104 266 M CA 0.863 56.150 55.300 -0.021 0.000 1.112 266 M CB 0.425 33.030 32.600 0.008 0.000 1.401 266 M HN 0.122 nan 8.290 nan 0.000 0.473 267 L N -1.203 119.906 121.223 -0.189 0.000 2.700 267 L HA 0.189 4.555 4.340 0.042 0.000 0.234 267 L C -0.018 176.807 176.870 -0.075 0.000 1.156 267 L CA -0.369 54.308 54.840 -0.271 0.000 0.946 267 L CB -0.608 41.234 42.059 -0.363 0.000 1.216 267 L HN 0.209 nan 8.230 nan 0.000 0.493 268 H N -1.228 117.843 119.070 0.001 0.000 3.064 268 H HA -0.102 4.480 4.556 0.044 0.000 0.329 268 H C 0.626 175.935 175.328 -0.033 0.000 1.020 268 H CA 0.219 56.256 56.048 -0.019 0.000 1.402 268 H CB 0.707 30.460 29.762 -0.015 0.000 1.379 268 H HN 0.009 nan 8.280 nan 0.000 0.594 269 Y N 0.806 121.169 120.300 0.106 0.000 2.097 269 Y HA -0.226 4.350 4.550 0.043 0.000 0.282 269 Y C 1.529 176.827 175.900 -1.003 0.000 1.152 269 Y CA 1.638 59.581 58.100 -0.262 0.000 1.136 269 Y CB -0.118 38.333 38.460 -0.014 0.000 0.975 269 Y HN 0.658 nan 8.280 nan 0.000 0.498 270 D N 0.578 120.605 120.400 -0.621 0.000 2.346 270 D HA 0.021 4.686 4.640 0.042 0.000 0.260 270 D C -1.989 174.085 176.300 -0.376 0.000 1.252 270 D CA -1.727 51.790 54.000 -0.804 0.000 0.895 270 D CB 1.174 41.800 40.800 -0.290 0.000 1.097 270 D HN 0.060 nan 8.370 nan 0.000 0.489 271 P HA -0.110 nan 4.420 nan 0.000 0.218 271 P C 0.797 178.092 177.300 -0.009 0.000 1.146 271 P CA 1.011 64.064 63.100 -0.078 0.000 0.813 271 P CB 0.286 31.998 31.700 0.019 0.000 0.778 272 N N -1.142 117.551 118.700 -0.012 0.000 2.270 272 N HA -0.081 4.684 4.740 0.042 0.000 0.181 272 N C 1.461 176.971 175.510 -0.001 0.000 1.016 272 N CA 0.971 54.030 53.050 0.015 0.000 0.870 272 N CB -0.070 38.435 38.487 0.029 0.000 0.979 272 N HN 0.120 nan 8.380 nan 0.000 0.431 273 K N 0.027 120.401 120.400 -0.042 0.000 2.202 273 K HA 0.105 4.450 4.320 0.042 0.000 0.201 273 K C 0.324 176.932 176.600 0.014 0.000 1.051 273 K CA -0.146 56.091 56.287 -0.082 0.000 0.977 273 K CB 0.190 32.543 32.500 -0.246 0.000 0.792 273 K HN 0.030 nan 8.250 nan 0.000 0.469 274 R N 2.185 122.746 120.500 0.102 0.000 2.478 274 R HA -0.128 4.238 4.340 0.042 0.000 0.277 274 R C -0.019 176.380 176.300 0.164 0.000 0.913 274 R CA 0.112 56.334 56.100 0.204 0.000 1.125 274 R CB -0.057 30.340 30.300 0.161 0.000 0.863 274 R HN 0.235 nan 8.270 nan 0.000 0.426 275 I N 3.389 124.070 120.570 0.184 0.000 2.696 275 I HA -0.015 4.180 4.170 0.042 0.000 0.284 275 I C 0.441 176.640 176.117 0.136 0.000 1.129 275 I CA 0.176 61.566 61.300 0.151 0.000 1.410 275 I CB 0.864 38.961 38.000 0.161 0.000 1.399 275 I HN 0.810 nan 8.210 nan 0.000 0.579 276 S N 5.768 121.541 115.700 0.121 0.000 2.614 276 S HA 0.382 4.877 4.470 0.042 0.000 0.265 276 S C 1.127 175.806 174.600 0.132 0.000 1.303 276 S CA -0.178 58.097 58.200 0.126 0.000 1.000 276 S CB 1.588 64.848 63.200 0.101 0.000 0.935 276 S HN 0.848 nan 8.310 nan 0.000 0.551 277 A N 1.760 124.671 122.820 0.152 0.000 1.873 277 A HA -0.164 4.181 4.320 0.042 0.000 0.218 277 A C 2.204 179.810 177.584 0.037 0.000 1.193 277 A CA 1.942 54.031 52.037 0.086 0.000 0.629 277 A CB -1.141 17.896 19.000 0.062 0.000 0.826 277 A HN 0.918 nan 8.150 nan 0.000 0.447 278 K N -0.871 119.557 120.400 0.046 0.000 2.059 278 K HA -0.217 4.129 4.320 0.042 0.000 0.212 278 K C 2.248 178.886 176.600 0.064 0.000 1.050 278 K CA 1.540 57.848 56.287 0.034 0.000 0.927 278 K CB -0.319 32.208 32.500 0.045 0.000 0.714 278 K HN 0.501 nan 8.250 nan 0.000 0.447 279 A N 0.674 123.551 122.820 0.094 0.000 1.930 279 A HA 0.049 4.394 4.320 0.042 0.000 0.215 279 A C 2.237 179.932 177.584 0.186 0.000 1.176 279 A CA 1.323 53.435 52.037 0.124 0.000 0.632 279 A CB -0.382 18.689 19.000 0.119 0.000 0.819 279 A HN 0.345 nan 8.150 nan 0.000 0.445 280 A N -0.093 122.837 122.820 0.184 0.000 1.978 280 A HA -0.064 4.281 4.320 0.042 0.000 0.220 280 A C 2.017 179.816 177.584 0.359 0.000 1.170 280 A CA 1.432 53.630 52.037 0.269 0.000 0.636 280 A CB -0.564 18.560 19.000 0.206 0.000 0.810 280 A HN 0.471 nan 8.150 nan 0.000 0.448 281 L N -1.456 119.862 121.223 0.159 0.000 2.376 281 L HA -0.057 4.308 4.340 0.042 0.000 0.219 281 L C 2.548 179.602 176.870 0.307 0.000 1.133 281 L CA 0.723 55.584 54.840 0.035 0.000 0.816 281 L CB -0.149 41.820 42.059 -0.151 0.000 0.933 281 L HN 0.440 nan 8.230 nan 0.000 0.449 282 A N -2.578 120.426 122.820 0.308 0.000 2.303 282 A HA 0.002 4.347 4.320 0.042 0.000 0.217 282 A C 0.894 178.663 177.584 0.309 0.000 1.205 282 A CA -0.249 51.949 52.037 0.269 0.000 0.875 282 A CB -0.317 18.784 19.000 0.169 0.000 0.910 282 A HN 0.272 nan 8.150 nan 0.000 0.501 283 H N 1.090 120.351 119.070 0.317 0.000 3.064 283 H HA 0.021 4.603 4.556 0.044 0.000 0.329 283 H C -1.703 173.761 175.328 0.227 0.000 1.020 283 H CA -0.694 55.509 56.048 0.259 0.000 1.402 283 H CB 0.951 30.870 29.762 0.261 0.000 1.379 283 H HN 0.008 nan 8.280 nan 0.000 0.594 284 P HA -0.200 nan 4.420 nan 0.000 0.217 284 P C 1.445 178.879 177.300 0.223 0.000 1.148 284 P CA 1.014 64.145 63.100 0.052 0.000 0.828 284 P CB -0.183 31.460 31.700 -0.095 0.000 0.783 285 F N -0.546 119.554 119.950 0.250 0.000 2.184 285 F HA -0.198 4.353 4.527 0.039 0.000 0.301 285 F C 1.370 176.949 175.800 -0.368 0.000 1.076 285 F CA 1.448 59.365 58.000 -0.138 0.000 1.295 285 F CB -0.780 37.955 39.000 -0.442 0.000 1.026 285 F HN -0.144 nan 8.300 nan 0.000 0.494 286 F N -0.306 119.726 119.950 0.136 0.000 2.692 286 F HA 0.119 4.670 4.527 0.040 0.000 0.303 286 F C 2.060 177.784 175.800 -0.126 0.000 1.114 286 F CA 0.115 58.062 58.000 -0.087 0.000 1.361 286 F CB -0.947 38.093 39.000 0.067 0.000 1.063 286 F HN -0.010 nan 8.300 nan 0.000 0.550 287 Q N 1.216 121.030 119.800 0.022 0.000 2.167 287 Q HA -0.163 4.202 4.340 0.042 0.000 0.202 287 Q C 1.026 176.994 176.000 -0.054 0.000 0.970 287 Q CA 1.713 57.521 55.803 0.008 0.000 0.855 287 Q CB -0.079 28.663 28.738 0.006 0.000 0.911 287 Q HN 0.392 nan 8.270 nan 0.000 0.438 288 D N -0.861 119.473 120.400 -0.110 0.000 2.643 288 D HA 0.047 4.712 4.640 0.042 0.000 0.244 288 D C -0.256 175.944 176.300 -0.166 0.000 1.257 288 D CA -0.339 53.587 54.000 -0.124 0.000 0.831 288 D CB -0.272 40.461 40.800 -0.113 0.000 1.043 288 D HN 0.087 nan 8.370 nan 0.000 0.488 289 V N 1.318 121.112 119.914 -0.199 0.000 2.715 289 V HA 0.476 4.622 4.120 0.042 0.000 0.299 289 V C 0.271 176.229 176.094 -0.227 0.000 1.054 289 V CA 0.535 62.684 62.300 -0.252 0.000 1.077 289 V CB 1.009 32.582 31.823 -0.416 0.000 0.972 289 V HN 0.568 nan 8.190 nan 0.000 0.484 290 T N 3.287 117.737 114.554 -0.174 0.000 2.742 290 T HA 0.507 4.882 4.350 0.042 0.000 0.282 290 T C -0.608 174.037 174.700 -0.092 0.000 1.025 290 T CA -0.856 61.169 62.100 -0.125 0.000 1.020 290 T CB 1.662 70.476 68.868 -0.090 0.000 1.317 290 T HN 0.746 nan 8.240 nan 0.000 0.538 291 K N 1.889 122.256 120.400 -0.055 0.000 2.579 291 K HA 0.450 4.796 4.320 0.042 0.000 0.225 291 K C -2.673 173.913 176.600 -0.024 0.000 0.992 291 K CA -1.610 54.663 56.287 -0.023 0.000 1.018 291 K CB 0.638 33.144 32.500 0.010 0.000 1.249 291 K HN 0.448 nan 8.250 nan 0.000 0.489 292 P HA 0.055 nan 4.420 nan 0.000 0.274 292 P C -0.661 176.630 177.300 -0.015 0.000 1.246 292 P CA -0.723 62.359 63.100 -0.029 0.000 0.795 292 P CB 0.789 32.463 31.700 -0.043 0.000 1.006 293 V N -1.155 118.761 119.914 0.005 0.000 2.439 293 V HA 0.537 4.682 4.120 0.042 0.000 0.282 293 V C -2.151 173.966 176.094 0.039 0.000 1.039 293 V CA -2.010 60.301 62.300 0.019 0.000 0.913 293 V CB 0.664 32.501 31.823 0.024 0.000 0.983 293 V HN 0.493 nan 8.190 nan 0.000 0.460 294 P HA 0.152 nan 4.420 nan 0.000 0.275 294 P C 0.412 177.791 177.300 0.133 0.000 1.227 294 P CA 0.095 63.258 63.100 0.105 0.000 0.781 294 P CB 1.133 32.773 31.700 -0.102 0.000 0.906 295 H N 5.285 124.439 119.070 0.140 0.000 2.265 295 H HA -0.166 4.414 4.556 0.040 0.000 0.293 295 H C 0.929 176.313 175.328 0.093 0.000 1.089 295 H CA 1.847 57.957 56.048 0.104 0.000 1.244 295 H CB -0.764 29.061 29.762 0.105 0.000 1.355 295 H HN 0.372 nan 8.280 nan 0.000 0.485 296 L N 0.000 121.017 121.223 -0.344 0.000 2.949 296 L HA 0.000 4.365 4.340 0.042 0.000 0.249 296 L CA 0.000 54.630 54.840 -0.351 0.000 0.813 296 L CB 0.000 41.954 42.059 -0.175 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502