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 1ke8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGXXXXXXX XXVVTLWYRA 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 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.188 55.300 -0.187 0.000 0.988 1 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 2 E N 1.113 121.265 120.200 -0.080 0.000 2.511 2 E HA 0.179 4.530 4.350 0.002 0.000 0.196 2 E C 0.417 176.941 176.600 -0.126 0.000 1.066 2 E CA 0.792 57.145 56.400 -0.079 0.000 0.871 2 E CB -0.686 28.975 29.700 -0.065 0.000 0.863 2 E HN 0.703 nan 8.360 nan 0.000 0.520 3 N N -0.373 118.201 118.700 -0.209 0.000 2.322 3 N HA 0.104 4.845 4.740 0.002 0.000 0.194 3 N C -0.751 174.351 175.510 -0.680 0.000 1.126 3 N CA -0.095 52.699 53.050 -0.427 0.000 0.845 3 N CB 0.342 38.507 38.487 -0.537 0.000 0.976 3 N HN 0.010 nan 8.380 nan 0.000 0.475 4 F N 0.732 120.612 119.950 -0.117 0.000 2.540 4 F HA 0.310 4.838 4.527 0.002 0.000 0.317 4 F C -0.064 175.668 175.800 -0.113 0.000 1.104 4 F CA -1.002 56.931 58.000 -0.112 0.000 0.913 4 F CB 1.808 40.728 39.000 -0.133 0.000 1.170 4 F HN -0.210 nan 8.300 nan 0.000 0.450 5 Q N 3.432 123.288 119.800 0.093 0.000 2.347 5 Q HA 0.379 4.720 4.340 0.002 0.000 0.262 5 Q C -1.084 174.921 176.000 0.007 0.000 0.980 5 Q CA -1.046 54.767 55.803 0.016 0.000 0.867 5 Q CB 1.080 29.814 28.738 -0.007 0.000 1.242 5 Q HN 0.437 nan 8.270 nan 0.000 0.453 6 K N 2.314 122.690 120.400 -0.040 0.000 2.412 6 K HA 0.075 4.396 4.320 0.002 0.000 0.281 6 K C 0.248 176.842 176.600 -0.009 0.000 1.027 6 K CA 0.085 56.339 56.287 -0.055 0.000 0.989 6 K CB 1.288 33.694 32.500 -0.157 0.000 0.935 6 K HN 0.469 nan 8.250 nan 0.000 0.475 7 V N 1.277 121.199 119.914 0.012 0.000 2.908 7 V HA 0.139 4.260 4.120 0.002 0.000 0.240 7 V C 0.274 176.391 176.094 0.038 0.000 1.117 7 V CA 0.616 62.919 62.300 0.006 0.000 1.133 7 V CB 0.193 31.996 31.823 -0.033 0.000 0.857 7 V HN 0.789 nan 8.190 nan 0.000 0.478 8 E N -0.237 120.008 120.200 0.075 0.000 2.412 8 E HA 0.334 4.686 4.350 0.002 0.000 0.279 8 E C -1.354 175.349 176.600 0.171 0.000 0.984 8 E CA -0.718 55.742 56.400 0.100 0.000 0.788 8 E CB 2.289 32.024 29.700 0.059 0.000 1.277 8 E HN 0.103 nan 8.360 nan 0.000 0.455 9 K N 3.703 124.173 120.400 0.117 0.000 2.211 9 K HA 0.265 4.586 4.320 0.002 0.000 0.275 9 K C 0.437 176.995 176.600 -0.069 0.000 1.024 9 K CA -0.446 55.821 56.287 -0.034 0.000 0.887 9 K CB 0.592 33.041 32.500 -0.086 0.000 1.084 9 K HN 0.429 nan 8.250 nan 0.000 0.463 10 I N 2.475 122.982 120.570 -0.106 0.000 3.728 10 I HA 0.163 4.334 4.170 0.002 0.000 0.307 10 I C 0.917 176.984 176.117 -0.082 0.000 1.276 10 I CA 0.468 61.745 61.300 -0.039 0.000 1.285 10 I CB -0.886 37.129 38.000 0.025 0.000 1.038 10 I HN 0.896 nan 8.210 nan 0.000 0.445 11 G N 1.387 110.097 108.800 -0.151 0.000 2.335 11 G HA2 -0.044 3.917 3.960 0.002 0.000 0.592 11 G HA3 -0.044 3.917 3.960 0.002 0.000 0.592 11 G C -0.890 173.912 174.900 -0.163 0.000 1.442 11 G CA -0.931 44.090 45.100 -0.132 0.000 0.976 11 G HN 0.169 nan 8.290 nan 0.000 0.652 12 E N 0.684 120.805 120.200 -0.132 0.000 2.014 12 E HA 0.473 4.824 4.350 0.002 0.000 0.275 12 E C 1.134 177.671 176.600 -0.106 0.000 0.997 12 E CA -0.029 56.297 56.400 -0.124 0.000 0.804 12 E CB 1.333 30.971 29.700 -0.104 0.000 1.090 12 E HN 0.795 nan 8.360 nan 0.000 0.401 13 G N 1.730 110.472 108.800 -0.096 0.000 2.583 13 G HA2 -0.067 3.894 3.960 0.002 0.000 0.275 13 G HA3 -0.067 3.894 3.960 0.002 0.000 0.275 13 G C 0.896 175.723 174.900 -0.122 0.000 1.342 13 G CA -0.240 44.808 45.100 -0.087 0.000 1.030 13 G HN 0.365 nan 8.290 nan 0.000 0.520 14 T N -0.847 113.607 114.554 -0.167 0.000 2.857 14 T HA -0.053 4.298 4.350 0.002 0.000 0.266 14 T C 1.397 175.830 174.700 -0.445 0.000 1.048 14 T CA 1.340 63.238 62.100 -0.337 0.000 1.139 14 T CB -0.234 68.345 68.868 -0.482 0.000 0.874 14 T HN 0.419 nan 8.240 nan 0.000 0.455 15 Y N 1.030 121.270 120.300 -0.100 0.000 2.571 15 Y HA 0.501 5.053 4.550 0.002 0.000 0.275 15 Y C 1.238 177.021 175.900 -0.196 0.000 1.179 15 Y CA -0.413 57.574 58.100 -0.189 0.000 1.242 15 Y CB 0.523 38.855 38.460 -0.214 0.000 1.126 15 Y HN 0.325 nan 8.280 nan 0.000 0.524 16 G N -0.802 107.973 108.800 -0.040 0.000 2.369 16 G HA2 0.128 4.089 3.960 0.002 0.000 0.307 16 G HA3 0.128 4.089 3.960 0.002 0.000 0.307 16 G C -1.753 173.120 174.900 -0.046 0.000 1.327 16 G CA -1.211 43.863 45.100 -0.043 0.000 0.963 16 G HN -0.139 nan 8.290 nan 0.000 0.590 17 V N -0.250 119.639 119.914 -0.040 0.000 2.607 17 V HA 0.575 4.696 4.120 0.002 0.000 0.289 17 V C 0.595 176.599 176.094 -0.150 0.000 1.053 17 V CA -0.596 61.620 62.300 -0.141 0.000 0.996 17 V CB 1.392 33.109 31.823 -0.176 0.000 0.995 17 V HN 0.763 nan 8.190 nan 0.000 0.476 18 V N 4.912 124.667 119.914 -0.265 0.000 2.459 18 V HA 0.521 4.642 4.120 0.002 0.000 0.295 18 V C -0.949 174.972 176.094 -0.289 0.000 1.029 18 V CA -0.594 61.622 62.300 -0.140 0.000 0.874 18 V CB 1.352 33.138 31.823 -0.061 0.000 0.985 18 V HN 0.752 nan 8.190 nan 0.000 0.438 19 Y N 2.230 122.558 120.300 0.047 0.000 2.499 19 Y HA 0.502 5.054 4.550 0.002 0.000 0.347 19 Y C 0.157 176.065 175.900 0.015 0.000 0.987 19 Y CA -0.991 57.126 58.100 0.027 0.000 1.044 19 Y CB 1.829 40.295 38.460 0.009 0.000 1.245 19 Y HN 0.470 nan 8.280 nan 0.000 0.461 20 K N 2.010 122.498 120.400 0.146 0.000 2.258 20 K HA 0.803 5.124 4.320 0.002 0.000 0.284 20 K C -1.067 175.504 176.600 -0.048 0.000 1.051 20 K CA -0.167 56.084 56.287 -0.060 0.000 0.923 20 K CB 0.480 32.852 32.500 -0.214 0.000 1.046 20 K HN 0.837 nan 8.250 nan 0.000 0.474 21 A N 4.131 126.900 122.820 -0.085 0.000 2.566 21 A HA 0.561 4.882 4.320 0.002 0.000 0.292 21 A C -1.413 176.181 177.584 0.017 0.000 1.112 21 A CA -0.919 51.108 52.037 -0.015 0.000 0.707 21 A CB 1.524 20.526 19.000 0.002 0.000 1.302 21 A HN 0.816 nan 8.150 nan 0.000 0.409 22 R N 1.221 121.770 120.500 0.083 0.000 2.494 22 R HA 0.294 4.635 4.340 0.002 0.000 0.305 22 R C -1.039 175.349 176.300 0.147 0.000 0.959 22 R CA -0.655 55.491 56.100 0.077 0.000 0.864 22 R CB 0.988 31.292 30.300 0.008 0.000 1.159 22 R HN 0.800 nan 8.270 nan 0.000 0.446 23 N N 3.537 122.308 118.700 0.118 0.000 2.405 23 N HA -0.016 4.725 4.740 0.002 0.000 0.260 23 N C 0.184 175.601 175.510 -0.156 0.000 1.152 23 N CA 0.186 53.183 53.050 -0.089 0.000 0.948 23 N CB 1.230 39.710 38.487 -0.010 0.000 1.111 23 N HN 0.520 nan 8.380 nan 0.000 0.485 24 K N 3.702 123.960 120.400 -0.237 0.000 2.052 24 K HA -0.207 4.114 4.320 0.002 0.000 0.215 24 K C 1.908 178.427 176.600 -0.135 0.000 1.053 24 K CA 2.077 58.266 56.287 -0.163 0.000 0.934 24 K CB -1.085 31.305 32.500 -0.183 0.000 0.717 24 K HN 0.534 nan 8.250 nan 0.000 0.450 25 L N -0.131 120.990 121.223 -0.171 0.000 1.899 25 L HA -0.219 4.122 4.340 0.002 0.000 0.223 25 L C 2.410 179.234 176.870 -0.077 0.000 1.088 25 L CA 2.917 57.687 54.840 -0.118 0.000 0.788 25 L CB -2.001 39.980 42.059 -0.130 0.000 0.889 25 L HN 0.395 nan 8.230 nan 0.000 0.431 26 T N -0.618 113.896 114.554 -0.066 0.000 2.635 26 T HA 0.107 4.458 4.350 0.002 0.000 0.267 26 T C 1.690 176.379 174.700 -0.019 0.000 1.040 26 T CA 3.161 65.244 62.100 -0.029 0.000 1.156 26 T CB -0.856 68.009 68.868 -0.005 0.000 0.863 26 T HN 2.097 nan 8.240 nan 0.000 0.430 27 G N 1.565 110.352 108.800 -0.021 0.000 2.179 27 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 27 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 27 G C -0.060 174.846 174.900 0.009 0.000 0.990 27 G CA 0.115 45.208 45.100 -0.011 0.000 0.646 27 G HN 0.745 nan 8.290 nan 0.000 0.517 28 E N 0.552 120.768 120.200 0.026 0.000 2.383 28 E HA 0.505 4.856 4.350 0.002 0.000 0.264 28 E C -0.019 176.609 176.600 0.048 0.000 1.050 28 E CA -0.615 55.813 56.400 0.046 0.000 0.896 28 E CB 1.776 31.515 29.700 0.065 0.000 0.982 28 E HN 0.154 nan 8.360 nan 0.000 0.424 29 V N 3.314 123.242 119.914 0.024 0.000 2.465 29 V HA 0.330 4.451 4.120 0.002 0.000 0.279 29 V C 0.359 176.452 176.094 -0.002 0.000 1.045 29 V CA -0.382 61.884 62.300 -0.057 0.000 0.938 29 V CB 0.833 32.551 31.823 -0.175 0.000 0.986 29 V HN 0.653 nan 8.190 nan 0.000 0.467 30 V N 2.127 122.033 119.914 -0.013 0.000 3.167 30 V HA 1.009 5.130 4.120 0.002 0.000 0.310 30 V C -0.245 175.908 176.094 0.098 0.000 1.207 30 V CA -1.067 61.292 62.300 0.098 0.000 1.059 30 V CB 2.038 33.921 31.823 0.101 0.000 1.079 30 V HN 0.997 nan 8.190 nan 0.000 0.446 31 A N 1.925 124.882 122.820 0.228 0.000 2.249 31 A HA 0.792 5.113 4.320 0.002 0.000 0.314 31 A C -0.834 176.853 177.584 0.171 0.000 1.290 31 A CA -0.399 51.792 52.037 0.256 0.000 0.893 31 A CB 0.578 19.767 19.000 0.315 0.000 1.165 31 A HN 1.288 nan 8.150 nan 0.000 0.530 32 L N 2.767 124.050 121.223 0.100 0.000 2.272 32 L HA 0.478 4.819 4.340 0.002 0.000 0.289 32 L C 0.142 177.132 176.870 0.200 0.000 1.032 32 L CA -0.038 54.821 54.840 0.032 0.000 0.810 32 L CB 1.040 43.021 42.059 -0.130 0.000 1.205 32 L HN 0.637 nan 8.230 nan 0.000 0.422 33 K N 5.385 125.918 120.400 0.221 0.000 2.367 33 K HA 0.385 4.706 4.320 0.002 0.000 0.263 33 K C -0.892 175.829 176.600 0.203 0.000 1.000 33 K CA -0.551 55.874 56.287 0.230 0.000 0.891 33 K CB 0.722 33.393 32.500 0.285 0.000 1.117 33 K HN 0.543 nan 8.250 nan 0.000 0.443 34 K N 4.987 125.507 120.400 0.201 0.000 2.276 34 K HA 0.254 4.575 4.320 0.002 0.000 0.285 34 K C -0.054 176.513 176.600 -0.056 0.000 1.062 34 K CA -0.689 55.631 56.287 0.056 0.000 0.918 34 K CB 0.808 33.408 32.500 0.167 0.000 1.055 34 K HN 0.439 nan 8.250 nan 0.000 0.477 35 I N 3.147 123.614 120.570 -0.171 0.000 2.474 35 I HA 0.314 4.485 4.170 0.002 0.000 0.287 35 I C 0.983 176.969 176.117 -0.219 0.000 1.048 35 I CA 0.840 62.013 61.300 -0.211 0.000 1.383 35 I CB 0.131 37.963 38.000 -0.279 0.000 1.412 35 I HN 0.902 nan 8.210 nan 0.000 0.531 45 P HA 0.211 nan 4.420 nan 0.000 0.271 45 P C 1.056 178.357 177.300 0.001 0.000 1.218 45 P CA 0.161 63.273 63.100 0.020 0.000 0.780 45 P CB 1.239 32.953 31.700 0.023 0.000 0.901 46 S N 0.851 116.559 115.700 0.012 0.000 2.399 46 S HA -0.187 4.285 4.470 0.002 0.000 0.231 46 S C 1.756 176.343 174.600 -0.021 0.000 1.022 46 S CA 1.622 59.826 58.200 0.007 0.000 0.983 46 S CB -1.691 61.520 63.200 0.019 0.000 0.803 46 S HN 0.719 nan 8.310 nan 0.000 0.480 47 T N 0.741 115.280 114.554 -0.025 0.000 2.720 47 T HA -0.012 4.339 4.350 0.002 0.000 0.268 47 T C 2.005 176.649 174.700 -0.093 0.000 1.037 47 T CA 1.359 63.432 62.100 -0.046 0.000 1.144 47 T CB -1.047 67.800 68.868 -0.035 0.000 0.864 47 T HN 0.599 nan 8.240 nan 0.000 0.444 48 A N 1.835 124.587 122.820 -0.113 0.000 1.898 48 A HA 0.111 4.432 4.320 0.002 0.000 0.216 48 A C 2.464 179.921 177.584 -0.213 0.000 1.181 48 A CA 1.265 53.166 52.037 -0.227 0.000 0.620 48 A CB -0.690 18.199 19.000 -0.185 0.000 0.819 48 A HN 0.477 nan 8.150 nan 0.000 0.442 49 I N -0.229 120.262 120.570 -0.132 0.000 2.151 49 I HA -0.243 3.928 4.170 0.002 0.000 0.243 49 I C 2.601 178.669 176.117 -0.082 0.000 1.080 49 I CA 1.685 62.923 61.300 -0.103 0.000 1.339 49 I CB -1.229 36.742 38.000 -0.048 0.000 1.039 49 I HN 0.368 nan 8.210 nan 0.000 0.409 50 R N 0.160 120.620 120.500 -0.066 0.000 2.075 50 R HA -0.140 4.201 4.340 0.002 0.000 0.232 50 R C 2.214 178.472 176.300 -0.071 0.000 1.126 50 R CA 0.919 56.989 56.100 -0.050 0.000 0.963 50 R CB -0.041 30.239 30.300 -0.034 0.000 0.858 50 R HN 0.343 nan 8.270 nan 0.000 0.435 51 E N 0.621 120.754 120.200 -0.112 0.000 2.058 51 E HA -0.190 4.161 4.350 0.002 0.000 0.194 51 E C 2.005 178.516 176.600 -0.147 0.000 0.997 51 E CA 1.017 57.336 56.400 -0.135 0.000 0.801 51 E CB -0.122 29.455 29.700 -0.204 0.000 0.746 51 E HN 0.250 nan 8.360 nan 0.000 0.450 52 I N 1.151 121.603 120.570 -0.196 0.000 2.226 52 I HA -0.195 3.976 4.170 0.002 0.000 0.245 52 I C 2.273 178.335 176.117 -0.092 0.000 1.100 52 I CA 0.967 62.159 61.300 -0.178 0.000 1.374 52 I CB -1.307 36.576 38.000 -0.196 0.000 1.057 52 I HN -0.043 nan 8.210 nan 0.000 0.413 53 S N 1.106 116.766 115.700 -0.067 0.000 2.387 53 S HA -0.146 4.325 4.470 0.002 0.000 0.230 53 S C 2.094 176.691 174.600 -0.004 0.000 1.035 53 S CA 1.185 59.369 58.200 -0.028 0.000 1.014 53 S CB -0.344 62.846 63.200 -0.016 0.000 0.836 53 S HN 0.396 nan 8.310 nan 0.000 0.466 54 L N 0.807 122.027 121.223 -0.005 0.000 2.093 54 L HA -0.049 4.292 4.340 0.002 0.000 0.208 54 L C 2.168 179.074 176.870 0.060 0.000 1.085 54 L CA 0.914 55.770 54.840 0.026 0.000 0.755 54 L CB -0.613 41.458 42.059 0.020 0.000 0.904 54 L HN 0.283 nan 8.230 nan 0.000 0.435 55 L N 0.063 121.323 121.223 0.062 0.000 2.131 55 L HA -0.227 4.114 4.340 0.002 0.000 0.210 55 L C 2.664 179.645 176.870 0.185 0.000 1.092 55 L CA 1.171 56.110 54.840 0.166 0.000 0.759 55 L CB -0.528 41.591 42.059 0.100 0.000 0.903 55 L HN 0.296 nan 8.230 nan 0.000 0.435 56 K N 0.108 120.559 120.400 0.086 0.000 2.211 56 K HA -0.179 4.142 4.320 0.002 0.000 0.204 56 K C 1.636 178.288 176.600 0.086 0.000 1.047 56 K CA 1.066 57.395 56.287 0.070 0.000 0.935 56 K CB 0.204 32.717 32.500 0.022 0.000 0.728 56 K HN 0.281 nan 8.250 nan 0.000 0.452 57 E N 0.343 120.595 120.200 0.087 0.000 2.442 57 E HA -0.057 4.294 4.350 0.002 0.000 0.195 57 E C 0.011 176.669 176.600 0.097 0.000 1.030 57 E CA 0.087 56.536 56.400 0.082 0.000 0.869 57 E CB 0.115 29.860 29.700 0.075 0.000 0.857 57 E HN 0.112 nan 8.360 nan 0.000 0.505 58 L N 3.356 124.651 121.223 0.120 0.000 2.462 58 L HA 0.060 4.401 4.340 0.002 0.000 0.283 58 L C -0.536 176.372 176.870 0.064 0.000 1.166 58 L CA 0.170 55.085 54.840 0.125 0.000 0.964 58 L CB -0.390 41.757 42.059 0.145 0.000 1.294 58 L HN -0.163 nan 8.230 nan 0.000 0.449 59 N N 3.599 122.320 118.700 0.035 0.000 2.408 59 N HA 0.375 5.116 4.740 0.002 0.000 0.280 59 N C -1.137 174.156 175.510 -0.362 0.000 1.002 59 N CA -0.521 52.466 53.050 -0.104 0.000 0.907 59 N CB 1.597 40.059 38.487 -0.041 0.000 1.161 59 N HN 0.549 nan 8.380 nan 0.000 0.488 60 H N 1.112 119.863 119.070 -0.531 0.000 3.085 60 H HA 0.218 4.775 4.556 0.002 0.000 0.356 60 H C -2.065 173.028 175.328 -0.391 0.000 1.178 60 H CA -0.980 54.655 56.048 -0.688 0.000 1.214 60 H CB 2.119 31.162 29.762 -1.199 0.000 1.881 60 H HN 0.226 nan 8.280 nan 0.000 0.538 61 P HA -0.106 nan 4.420 nan 0.000 0.221 61 P C -0.257 176.938 177.300 -0.176 0.000 1.145 61 P CA 1.207 64.089 63.100 -0.363 0.000 0.795 61 P CB 0.322 31.783 31.700 -0.398 0.000 0.775 62 N N -0.793 117.907 118.700 0.000 0.000 2.273 62 N HA 0.162 4.903 4.740 0.002 0.000 0.231 62 N C -0.311 175.170 175.510 -0.050 0.000 1.134 62 N CA -0.128 52.934 53.050 0.021 0.000 0.856 62 N CB 0.390 38.911 38.487 0.056 0.000 1.068 62 N HN 0.053 nan 8.380 nan 0.000 0.510 63 I N 1.256 121.764 120.570 -0.103 0.000 2.466 63 I HA 0.252 4.423 4.170 0.002 0.000 0.289 63 I C 0.011 176.062 176.117 -0.110 0.000 1.026 63 I CA -0.992 60.167 61.300 -0.235 0.000 1.078 63 I CB 1.745 39.444 38.000 -0.502 0.000 1.249 63 I HN -0.254 nan 8.210 nan 0.000 0.429 64 V N 6.240 126.176 119.914 0.036 0.000 2.450 64 V HA -0.006 4.115 4.120 0.002 0.000 0.281 64 V C 0.942 177.251 176.094 0.359 0.000 1.019 64 V CA -0.261 62.140 62.300 0.169 0.000 1.062 64 V CB 0.059 31.973 31.823 0.152 0.000 0.979 64 V HN 0.675 nan 8.190 nan 0.000 0.477 65 K N 4.399 124.946 120.400 0.246 0.000 2.451 65 K HA 0.133 4.454 4.320 0.002 0.000 0.280 65 K C -0.395 176.426 176.600 0.369 0.000 1.020 65 K CA -0.612 55.831 56.287 0.261 0.000 1.008 65 K CB 0.459 33.036 32.500 0.129 0.000 0.917 65 K HN 0.518 nan 8.250 nan 0.000 0.478 66 L N 7.191 128.599 121.223 0.309 0.000 2.282 66 L HA 0.150 4.491 4.340 0.002 0.000 0.287 66 L C 0.389 177.230 176.870 -0.048 0.000 1.075 66 L CA 0.282 55.111 54.840 -0.018 0.000 0.839 66 L CB 0.431 42.452 42.059 -0.063 0.000 1.219 66 L HN 0.829 nan 8.230 nan 0.000 0.434 67 L N 2.621 123.800 121.223 -0.073 0.000 2.044 67 L HA 0.142 4.483 4.340 0.002 0.000 0.205 67 L C 0.150 177.001 176.870 -0.032 0.000 1.075 67 L CA 0.822 55.652 54.840 -0.016 0.000 0.747 67 L CB -0.141 41.934 42.059 0.027 0.000 0.903 67 L HN 0.582 nan 8.230 nan 0.000 0.435 68 D N -1.891 118.462 120.400 -0.080 0.000 2.655 68 D HA 0.411 5.052 4.640 0.002 0.000 0.229 68 D C -1.262 174.993 176.300 -0.074 0.000 1.229 68 D CA -0.207 53.770 54.000 -0.037 0.000 0.807 68 D CB 3.470 44.294 40.800 0.041 0.000 1.514 68 D HN -0.373 nan 8.370 nan 0.000 0.444 69 V N 2.116 122.016 119.914 -0.023 0.000 2.444 69 V HA 0.488 4.609 4.120 0.002 0.000 0.294 69 V C -0.009 176.129 176.094 0.073 0.000 1.022 69 V CA -0.609 61.686 62.300 -0.007 0.000 0.850 69 V CB 1.513 33.322 31.823 -0.023 0.000 0.992 69 V HN 0.383 nan 8.190 nan 0.000 0.426 70 I N 4.523 125.172 120.570 0.131 0.000 2.359 70 I HA 0.375 4.546 4.170 0.002 0.000 0.284 70 I C -0.142 176.146 176.117 0.284 0.000 1.018 70 I CA -0.279 61.145 61.300 0.207 0.000 1.173 70 I CB 0.894 39.039 38.000 0.242 0.000 1.326 70 I HN 0.691 nan 8.210 nan 0.000 0.462 71 H N 5.916 125.053 119.070 0.112 0.000 2.683 71 H HA 0.442 5.000 4.556 0.002 0.000 0.270 71 H C -1.036 174.349 175.328 0.095 0.000 1.201 71 H CA -0.288 55.814 56.048 0.090 0.000 1.277 71 H CB 0.678 30.471 29.762 0.052 0.000 1.400 71 H HN 0.493 nan 8.280 nan 0.000 0.504 72 T N 3.456 118.153 114.554 0.237 0.000 2.893 72 T HA 0.080 4.431 4.350 0.002 0.000 0.291 72 T C -0.144 174.627 174.700 0.117 0.000 1.028 72 T CA -0.871 61.295 62.100 0.110 0.000 0.995 72 T CB 1.605 70.556 68.868 0.138 0.000 1.051 72 T HN 0.737 nan 8.240 nan 0.000 0.470 73 E N 2.414 122.637 120.200 0.039 0.000 2.328 73 E HA -0.285 4.066 4.350 0.002 0.000 0.233 73 E C -0.085 176.555 176.600 0.066 0.000 1.219 73 E CA 0.134 56.561 56.400 0.045 0.000 0.717 73 E CB -1.195 28.548 29.700 0.072 0.000 1.210 73 E HN 0.680 nan 8.360 nan 0.000 0.381 74 N N -0.834 117.902 118.700 0.060 0.000 2.714 74 N HA -0.191 4.551 4.740 0.002 0.000 0.250 74 N C -0.528 175.085 175.510 0.172 0.000 1.117 74 N CA 1.744 54.889 53.050 0.158 0.000 0.719 74 N CB -0.527 38.016 38.487 0.093 0.000 1.081 74 N HN 0.455 nan 8.380 nan 0.000 0.557 75 K N 0.149 120.659 120.400 0.182 0.000 2.259 75 K HA 0.581 4.902 4.320 0.002 0.000 0.249 75 K C -0.506 176.093 176.600 -0.001 0.000 0.942 75 K CA -0.815 55.481 56.287 0.016 0.000 0.816 75 K CB 2.097 34.578 32.500 -0.031 0.000 1.155 75 K HN -0.057 nan 8.250 nan 0.000 0.428 76 L N 2.817 123.895 121.223 -0.243 0.000 2.325 76 L HA 0.438 4.779 4.340 0.002 0.000 0.281 76 L C -1.830 174.829 176.870 -0.350 0.000 1.004 76 L CA -0.353 54.373 54.840 -0.190 0.000 0.823 76 L CB 0.703 42.679 42.059 -0.138 0.000 1.236 76 L HN 0.483 nan 8.230 nan 0.000 0.415 77 Y N 5.218 125.538 120.300 0.032 0.000 2.361 77 Y HA 0.601 5.152 4.550 0.002 0.000 0.337 77 Y C -0.625 175.253 175.900 -0.038 0.000 0.965 77 Y CA -0.702 57.400 58.100 0.003 0.000 1.091 77 Y CB 1.818 40.273 38.460 -0.009 0.000 1.182 77 Y HN 0.365 nan 8.280 nan 0.000 0.450 78 L N 4.396 125.672 121.223 0.087 0.000 2.296 78 L HA 0.648 4.989 4.340 0.002 0.000 0.286 78 L C -0.875 175.894 176.870 -0.168 0.000 1.023 78 L CA -1.151 53.626 54.840 -0.105 0.000 0.812 78 L CB 1.507 43.498 42.059 -0.114 0.000 1.223 78 L HN 0.328 nan 8.230 nan 0.000 0.421 79 V N 3.757 123.494 119.914 -0.295 0.000 2.347 79 V HA 0.427 4.548 4.120 0.002 0.000 0.280 79 V C -0.305 175.626 176.094 -0.272 0.000 1.021 79 V CA -0.295 61.879 62.300 -0.209 0.000 0.847 79 V CB 1.027 32.767 31.823 -0.139 0.000 0.990 79 V HN 0.404 nan 8.190 nan 0.000 0.444 80 F N 2.107 122.078 119.950 0.035 0.000 2.541 80 F HA 0.506 5.035 4.527 0.002 0.000 0.331 80 F C 0.796 176.652 175.800 0.094 0.000 1.057 80 F CA -0.971 57.072 58.000 0.071 0.000 0.975 80 F CB 1.307 40.350 39.000 0.071 0.000 1.246 80 F HN 0.612 nan 8.300 nan 0.000 0.484 81 E N 0.787 121.180 120.200 0.321 0.000 2.408 81 E HA 0.163 4.514 4.350 0.002 0.000 0.259 81 E C -1.489 175.254 176.600 0.239 0.000 1.110 81 E CA -0.365 56.170 56.400 0.226 0.000 0.929 81 E CB 0.978 30.775 29.700 0.161 0.000 0.971 81 E HN 0.471 nan 8.360 nan 0.000 0.438 82 F N 2.353 122.334 119.950 0.051 0.000 2.436 82 F HA 0.471 4.998 4.527 0.002 0.000 0.340 82 F C -1.537 174.242 175.800 -0.036 0.000 1.113 82 F CA -0.962 57.031 58.000 -0.011 0.000 1.022 82 F CB 0.974 39.941 39.000 -0.055 0.000 1.128 82 F HN 0.387 nan 8.300 nan 0.000 0.466 83 L N 5.662 126.343 121.223 -0.902 0.000 2.362 83 L HA 0.343 4.684 4.340 0.002 0.000 0.271 83 L C 0.268 176.498 176.870 -1.066 0.000 1.002 83 L CA -0.476 53.985 54.840 -0.632 0.000 0.818 83 L CB 1.892 43.759 42.059 -0.321 0.000 1.298 83 L HN 0.627 nan 8.230 nan 0.000 0.420 84 H N -0.194 118.554 119.070 -0.537 0.000 2.546 84 H HA 0.155 4.712 4.556 0.002 0.000 0.277 84 H C -0.044 175.167 175.328 -0.196 0.000 1.004 84 H CA 0.554 56.420 56.048 -0.304 0.000 1.231 84 H CB 0.236 29.976 29.762 -0.036 0.000 1.382 84 H HN 0.464 nan 8.280 nan 0.000 0.580 85 Q N 0.761 120.487 119.800 -0.124 0.000 2.426 85 Q HA 0.184 4.525 4.340 0.002 0.000 0.278 85 Q C -1.702 174.230 176.000 -0.114 0.000 1.007 85 Q CA -1.013 54.742 55.803 -0.079 0.000 0.850 85 Q CB 1.855 30.575 28.738 -0.030 0.000 1.427 85 Q HN 0.277 nan 8.270 nan 0.000 0.391 86 D N 1.500 121.857 120.400 -0.072 0.000 2.326 86 D HA 0.145 4.786 4.640 0.002 0.000 0.251 86 D C 0.627 176.916 176.300 -0.018 0.000 1.023 86 D CA -0.701 53.252 54.000 -0.079 0.000 0.966 86 D CB 0.886 41.641 40.800 -0.075 0.000 1.156 86 D HN 0.480 nan 8.370 nan 0.000 0.494 87 L N 0.244 121.447 121.223 -0.033 0.000 2.131 87 L HA -0.074 4.267 4.340 0.002 0.000 0.210 87 L C 1.979 178.912 176.870 0.105 0.000 1.092 87 L CA 1.816 56.690 54.840 0.056 0.000 0.759 87 L CB -0.866 41.187 42.059 -0.009 0.000 0.903 87 L HN 0.552 nan 8.230 nan 0.000 0.435 88 K N 0.339 120.766 120.400 0.044 0.000 2.026 88 K HA -0.245 4.076 4.320 0.002 0.000 0.208 88 K C 2.241 178.882 176.600 0.069 0.000 1.048 88 K CA 1.990 58.308 56.287 0.051 0.000 0.929 88 K CB -0.337 32.175 32.500 0.020 0.000 0.713 88 K HN 0.345 nan 8.250 nan 0.000 0.439 89 K N -0.955 119.491 120.400 0.076 0.000 2.155 89 K HA -0.101 4.220 4.320 0.002 0.000 0.203 89 K C 2.091 178.782 176.600 0.151 0.000 1.052 89 K CA 1.165 57.505 56.287 0.088 0.000 0.948 89 K CB -0.262 32.282 32.500 0.074 0.000 0.728 89 K HN 0.255 nan 8.250 nan 0.000 0.448 90 F N 0.974 120.934 119.950 0.017 0.000 2.186 90 F HA -0.142 4.386 4.527 0.002 0.000 0.299 90 F C 2.028 177.859 175.800 0.052 0.000 1.090 90 F CA 1.070 59.093 58.000 0.039 0.000 1.307 90 F CB 0.086 39.122 39.000 0.059 0.000 1.019 90 F HN -0.019 nan 8.300 nan 0.000 0.489 91 M N 0.011 119.598 119.600 -0.022 0.000 2.132 91 M HA -0.205 4.277 4.480 0.002 0.000 0.263 91 M C 1.581 177.821 176.300 -0.099 0.000 1.065 91 M CA 1.542 56.772 55.300 -0.117 0.000 1.122 91 M CB -0.493 32.108 32.600 0.003 0.000 1.365 91 M HN 0.033 nan 8.290 nan 0.000 0.411 92 D N 0.760 121.142 120.400 -0.029 0.000 2.117 92 D HA -0.103 4.538 4.640 0.002 0.000 0.197 92 D C 1.909 178.187 176.300 -0.037 0.000 0.987 92 D CA 1.639 55.630 54.000 -0.015 0.000 0.829 92 D CB -0.193 40.617 40.800 0.017 0.000 0.961 92 D HN 0.330 nan 8.370 nan 0.000 0.460 93 A N -0.105 122.689 122.820 -0.043 0.000 2.121 93 A HA -0.035 4.286 4.320 0.002 0.000 0.218 93 A C 1.963 179.486 177.584 -0.103 0.000 1.154 93 A CA 1.074 53.089 52.037 -0.037 0.000 0.679 93 A CB 0.037 19.055 19.000 0.029 0.000 0.795 93 A HN 0.116 nan 8.150 nan 0.000 0.458 94 S N -0.891 114.686 115.700 -0.206 0.000 2.593 94 S HA 0.405 4.876 4.470 0.002 0.000 0.236 94 S C 1.705 176.222 174.600 -0.139 0.000 0.991 94 S CA 0.260 58.324 58.200 -0.226 0.000 0.963 94 S CB 0.408 63.343 63.200 -0.442 0.000 0.865 94 S HN 0.704 nan 8.310 nan 0.000 0.488 95 A N 1.884 124.647 122.820 -0.096 0.000 1.986 95 A HA -0.078 4.243 4.320 0.002 0.000 0.220 95 A C 1.884 179.436 177.584 -0.053 0.000 1.171 95 A CA 1.265 53.264 52.037 -0.064 0.000 0.640 95 A CB -0.610 18.366 19.000 -0.040 0.000 0.811 95 A HN 0.515 nan 8.150 nan 0.000 0.451 96 L N -0.914 120.280 121.223 -0.047 0.000 2.109 96 L HA -0.086 4.255 4.340 0.002 0.000 0.207 96 L C 2.682 179.529 176.870 -0.039 0.000 1.086 96 L CA 1.798 56.616 54.840 -0.037 0.000 0.760 96 L CB -0.493 41.550 42.059 -0.026 0.000 0.910 96 L HN 0.664 nan 8.230 nan 0.000 0.437 97 T N -4.100 110.425 114.554 -0.047 0.000 2.985 97 T HA 0.413 4.764 4.350 0.002 0.000 0.254 97 T C 0.922 175.591 174.700 -0.052 0.000 1.021 97 T CA 0.276 62.350 62.100 -0.043 0.000 0.957 97 T CB 0.695 69.542 68.868 -0.036 0.000 1.047 97 T HN 0.408 nan 8.240 nan 0.000 0.511 98 G N 1.516 110.273 108.800 -0.072 0.000 2.787 98 G HA2 -0.093 3.868 3.960 0.002 0.000 0.685 98 G HA3 -0.093 3.868 3.960 0.002 0.000 0.685 98 G C -0.610 174.239 174.900 -0.085 0.000 1.437 98 G CA -0.580 44.475 45.100 -0.076 0.000 0.872 98 G HN 0.640 nan 8.290 nan 0.000 0.566 99 I N 2.105 122.630 120.570 -0.075 0.000 2.441 99 I HA 0.229 4.400 4.170 0.002 0.000 0.287 99 I C -1.569 174.550 176.117 0.003 0.000 1.049 99 I CA -1.662 59.610 61.300 -0.046 0.000 1.381 99 I CB 1.183 39.194 38.000 0.018 0.000 1.409 99 I HN 0.239 nan 8.210 nan 0.000 0.523 100 P HA -0.068 nan 4.420 nan 0.000 0.265 100 P C 0.564 177.871 177.300 0.013 0.000 1.193 100 P CA -0.269 62.834 63.100 0.005 0.000 0.765 100 P CB 0.599 32.300 31.700 0.001 0.000 0.823 101 L N 7.243 128.478 121.223 0.020 0.000 2.081 101 L HA -0.108 4.233 4.340 0.002 0.000 0.212 101 L C -0.947 175.926 176.870 0.005 0.000 1.080 101 L CA 2.473 57.340 54.840 0.044 0.000 0.754 101 L CB -1.991 40.096 42.059 0.046 0.000 0.893 101 L HN 0.403 nan 8.230 nan 0.000 0.433 102 P HA -0.148 nan 4.420 nan 0.000 0.218 102 P C 1.865 179.110 177.300 -0.092 0.000 1.149 102 P CA 0.999 64.055 63.100 -0.073 0.000 0.817 102 P CB -0.027 31.631 31.700 -0.069 0.000 0.785 103 L N -1.033 120.126 121.223 -0.107 0.000 2.131 103 L HA -0.015 4.326 4.340 0.002 0.000 0.206 103 L C 2.075 178.795 176.870 -0.249 0.000 1.087 103 L CA 1.491 56.181 54.840 -0.251 0.000 0.767 103 L CB -1.043 40.883 42.059 -0.221 0.000 0.917 103 L HN -0.122 nan 8.230 nan 0.000 0.441 104 I N -0.532 120.023 120.570 -0.025 0.000 2.226 104 I HA -0.316 3.855 4.170 0.002 0.000 0.245 104 I C 2.501 178.723 176.117 0.175 0.000 1.100 104 I CA 1.403 62.784 61.300 0.136 0.000 1.374 104 I CB -0.303 37.830 38.000 0.223 0.000 1.057 104 I HN 0.279 nan 8.210 nan 0.000 0.413 105 K N 0.377 120.849 120.400 0.121 0.000 2.097 105 K HA -0.199 4.122 4.320 0.002 0.000 0.206 105 K C 2.362 179.093 176.600 0.218 0.000 1.049 105 K CA 1.660 58.033 56.287 0.145 0.000 0.933 105 K CB -0.065 32.348 32.500 -0.145 0.000 0.717 105 K HN 0.123 nan 8.250 nan 0.000 0.442 106 S N -0.517 115.225 115.700 0.071 0.000 2.355 106 S HA -0.143 4.328 4.470 0.002 0.000 0.222 106 S C 1.871 176.618 174.600 0.245 0.000 1.031 106 S CA 0.923 59.175 58.200 0.087 0.000 0.993 106 S CB -0.336 62.835 63.200 -0.048 0.000 0.859 106 S HN 0.363 nan 8.310 nan 0.000 0.453 107 Y N 1.090 121.454 120.300 0.106 0.000 2.145 107 Y HA 0.017 4.568 4.550 0.002 0.000 0.286 107 Y C 2.300 178.238 175.900 0.063 0.000 1.145 107 Y CA 0.486 58.629 58.100 0.072 0.000 1.148 107 Y CB -1.241 37.265 38.460 0.076 0.000 0.981 107 Y HN 0.283 nan 8.280 nan 0.000 0.507 108 L N -0.849 120.538 121.223 0.274 0.000 2.046 108 L HA -0.206 4.135 4.340 0.002 0.000 0.208 108 L C 2.295 179.212 176.870 0.080 0.000 1.077 108 L CA 1.444 56.380 54.840 0.160 0.000 0.747 108 L CB -1.130 41.012 42.059 0.138 0.000 0.896 108 L HN 0.174 nan 8.230 nan 0.000 0.432 109 F N -0.173 119.709 119.950 -0.113 0.000 2.102 109 F HA -0.283 4.245 4.527 0.002 0.000 0.298 109 F C 2.473 178.117 175.800 -0.260 0.000 1.105 109 F CA 1.838 59.529 58.000 -0.516 0.000 1.239 109 F CB -0.059 38.654 39.000 -0.478 0.000 0.991 109 F HN 0.187 nan 8.300 nan 0.000 0.474 110 Q N 0.217 120.006 119.800 -0.019 0.000 2.079 110 Q HA -0.170 4.171 4.340 0.002 0.000 0.200 110 Q C 2.314 178.231 176.000 -0.139 0.000 0.974 110 Q CA 1.760 57.518 55.803 -0.075 0.000 0.840 110 Q CB -0.278 28.493 28.738 0.055 0.000 0.898 110 Q HN 0.483 nan 8.270 nan 0.000 0.430 111 L N 0.332 121.494 121.223 -0.102 0.000 2.046 111 L HA -0.211 4.130 4.340 0.002 0.000 0.208 111 L C 2.258 179.023 176.870 -0.174 0.000 1.077 111 L CA 0.962 55.729 54.840 -0.123 0.000 0.747 111 L CB -0.369 41.640 42.059 -0.083 0.000 0.896 111 L HN 0.260 nan 8.230 nan 0.000 0.432 112 L N -0.916 120.176 121.223 -0.217 0.000 2.141 112 L HA -0.206 4.135 4.340 0.002 0.000 0.209 112 L C 2.700 179.393 176.870 -0.295 0.000 1.094 112 L CA 1.080 55.776 54.840 -0.239 0.000 0.763 112 L CB -0.409 41.491 42.059 -0.265 0.000 0.908 112 L HN 0.354 nan 8.230 nan 0.000 0.437 113 Q N -0.381 119.197 119.800 -0.370 0.000 2.079 113 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 113 Q C 2.326 178.142 176.000 -0.306 0.000 0.974 113 Q CA 1.461 57.080 55.803 -0.307 0.000 0.840 113 Q CB -0.384 28.199 28.738 -0.259 0.000 0.898 113 Q HN 0.605 nan 8.270 nan 0.000 0.430 114 G N 1.082 109.699 108.800 -0.305 0.000 2.421 114 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 114 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 114 G C 1.429 176.130 174.900 -0.332 0.000 1.171 114 G CA 0.514 45.365 45.100 -0.414 0.000 0.775 114 G HN 0.156 nan 8.290 nan 0.000 0.543 115 L N 0.608 121.649 121.223 -0.303 0.000 2.056 115 L HA -0.023 4.318 4.340 0.002 0.000 0.207 115 L C 3.424 180.002 176.870 -0.487 0.000 1.078 115 L CA 0.915 55.483 54.840 -0.453 0.000 0.749 115 L CB -0.414 41.391 42.059 -0.422 0.000 0.901 115 L HN 0.309 nan 8.230 nan 0.000 0.433 116 A N -0.112 122.552 122.820 -0.261 0.000 1.940 116 A HA -0.283 4.038 4.320 0.002 0.000 0.219 116 A C 2.173 179.723 177.584 -0.057 0.000 1.176 116 A CA 1.676 53.645 52.037 -0.114 0.000 0.631 116 A CB -0.811 18.140 19.000 -0.082 0.000 0.814 116 A HN 0.433 nan 8.150 nan 0.000 0.446 117 F N 0.047 119.842 119.950 -0.257 0.000 2.113 117 F HA -0.193 4.335 4.527 0.002 0.000 0.297 117 F C 2.452 178.219 175.800 -0.055 0.000 1.103 117 F CA 1.767 59.654 58.000 -0.188 0.000 1.248 117 F CB -0.519 38.169 39.000 -0.519 0.000 0.999 117 F HN 0.285 nan 8.300 nan 0.000 0.475 118 C N 0.268 119.533 119.300 -0.058 0.000 2.453 118 C HA -0.176 4.285 4.460 0.002 0.000 0.277 118 C C 2.712 177.753 174.990 0.085 0.000 1.262 118 C CA 1.144 60.140 59.018 -0.035 0.000 1.718 118 C CB -1.517 26.223 27.740 -0.000 0.000 2.031 118 C HN 0.523 nan 8.230 nan 0.000 0.480 119 H N 1.198 120.273 119.070 0.009 0.000 2.421 119 H HA -0.079 4.478 4.556 0.002 0.000 0.298 119 H C 2.507 177.823 175.328 -0.020 0.000 1.087 119 H CA 1.883 57.941 56.048 0.017 0.000 1.330 119 H CB -0.791 28.988 29.762 0.028 0.000 1.388 119 H HN 0.621 nan 8.280 nan 0.000 0.526 120 S N -0.042 115.693 115.700 0.057 0.000 2.447 120 S HA -0.125 4.346 4.470 0.002 0.000 0.233 120 S C 1.313 175.800 174.600 -0.189 0.000 1.006 120 S CA 0.868 59.026 58.200 -0.071 0.000 0.957 120 S CB -0.270 62.853 63.200 -0.128 0.000 0.773 120 S HN 0.473 nan 8.310 nan 0.000 0.507 121 H N 1.326 120.284 119.070 -0.187 0.000 2.529 121 H HA 0.441 4.998 4.556 0.002 0.000 0.277 121 H C 0.446 175.738 175.328 -0.061 0.000 1.004 121 H CA -0.002 55.947 56.048 -0.166 0.000 1.167 121 H CB 0.082 29.688 29.762 -0.259 0.000 1.445 121 H HN 0.362 nan 8.280 nan 0.000 0.554 122 R N -1.265 119.272 120.500 0.061 0.000 3.878 122 R HA -0.120 4.221 4.340 0.002 0.000 0.330 122 R C -0.934 175.421 176.300 0.093 0.000 1.186 122 R CA 0.507 56.641 56.100 0.057 0.000 0.885 122 R CB -2.510 27.802 30.300 0.021 0.000 1.377 122 R HN 0.029 nan 8.270 nan 0.000 0.523 123 V N 2.267 122.268 119.914 0.145 0.000 2.398 123 V HA 0.470 4.591 4.120 0.002 0.000 0.286 123 V C 0.591 176.835 176.094 0.251 0.000 1.026 123 V CA -0.527 61.874 62.300 0.167 0.000 0.868 123 V CB 1.682 33.609 31.823 0.173 0.000 0.982 123 V HN 0.120 nan 8.190 nan 0.000 0.443 124 L N 3.012 124.370 121.223 0.225 0.000 2.330 124 L HA 0.539 4.880 4.340 0.002 0.000 0.271 124 L C 0.997 178.035 176.870 0.279 0.000 1.013 124 L CA -0.744 54.272 54.840 0.294 0.000 0.816 124 L CB 1.648 43.849 42.059 0.236 0.000 1.287 124 L HN 0.682 nan 8.230 nan 0.000 0.435 125 H N 1.027 120.251 119.070 0.256 0.000 2.329 125 H HA 0.089 4.646 4.556 0.002 0.000 0.306 125 H C 0.908 176.345 175.328 0.182 0.000 1.062 125 H CA 1.526 57.699 56.048 0.209 0.000 1.364 125 H CB 0.399 30.268 29.762 0.180 0.000 1.409 125 H HN 0.593 nan 8.280 nan 0.000 0.519 126 R N -1.671 119.044 120.500 0.358 0.000 3.769 126 R HA -0.210 4.131 4.340 0.002 0.000 0.443 126 R C -0.344 176.106 176.300 0.251 0.000 0.647 126 R CA 1.502 57.745 56.100 0.240 0.000 1.563 126 R CB -1.755 28.661 30.300 0.194 0.000 2.174 126 R HN 0.453 nan 8.270 nan 0.000 0.403 127 D N 0.597 121.289 120.400 0.487 0.000 2.945 127 D HA 0.305 4.946 4.640 0.002 0.000 0.366 127 D C -0.517 175.927 176.300 0.239 0.000 1.352 127 D CA -0.210 53.995 54.000 0.341 0.000 0.810 127 D CB 0.380 41.326 40.800 0.243 0.000 1.170 127 D HN 0.096 nan 8.370 nan 0.000 0.461 128 L N 1.812 123.057 121.223 0.036 0.000 2.453 128 L HA 0.259 4.600 4.340 0.002 0.000 0.272 128 L C 0.458 177.179 176.870 -0.249 0.000 1.182 128 L CA 0.570 55.242 54.840 -0.280 0.000 0.858 128 L CB 0.396 42.320 42.059 -0.225 0.000 1.120 128 L HN 0.203 nan 8.230 nan 0.000 0.474 129 K N 1.812 121.989 120.400 -0.373 0.000 2.625 129 K HA 0.342 4.663 4.320 0.002 0.000 0.284 129 K C -2.825 173.536 176.600 -0.397 0.000 0.984 129 K CA -1.520 54.403 56.287 -0.607 0.000 0.865 129 K CB 1.137 33.413 32.500 -0.374 0.000 1.468 129 K HN -0.053 nan 8.250 nan 0.000 0.407 130 P HA -0.225 nan 4.420 nan 0.000 0.217 130 P C 0.758 177.982 177.300 -0.126 0.000 1.151 130 P CA 1.559 64.556 63.100 -0.173 0.000 0.849 130 P CB 0.151 31.808 31.700 -0.071 0.000 0.787 131 Q N -1.127 118.602 119.800 -0.119 0.000 2.291 131 Q HA -0.093 4.248 4.340 0.002 0.000 0.206 131 Q C 1.325 177.265 176.000 -0.101 0.000 0.976 131 Q CA 1.277 57.025 55.803 -0.092 0.000 0.875 131 Q CB -1.043 27.645 28.738 -0.082 0.000 0.927 131 Q HN 0.487 nan 8.270 nan 0.000 0.450 132 N N -0.704 117.924 118.700 -0.120 0.000 2.280 132 N HA 0.145 4.886 4.740 0.002 0.000 0.192 132 N C -0.734 174.702 175.510 -0.124 0.000 1.109 132 N CA -0.129 52.861 53.050 -0.100 0.000 0.855 132 N CB 0.498 38.935 38.487 -0.082 0.000 0.974 132 N HN 0.124 nan 8.380 nan 0.000 0.482 133 L N 2.155 123.289 121.223 -0.148 0.000 2.280 133 L HA 0.462 4.803 4.340 0.002 0.000 0.287 133 L C -0.654 176.111 176.870 -0.175 0.000 1.023 133 L CA -0.470 54.270 54.840 -0.166 0.000 0.819 133 L CB 1.383 43.333 42.059 -0.182 0.000 1.212 133 L HN -0.083 nan 8.230 nan 0.000 0.420 134 L N 5.167 126.280 121.223 -0.183 0.000 2.331 134 L HA 0.662 5.003 4.340 0.002 0.000 0.275 134 L C -0.104 176.623 176.870 -0.238 0.000 1.022 134 L CA -0.724 53.997 54.840 -0.198 0.000 0.812 134 L CB 1.986 43.931 42.059 -0.190 0.000 1.257 134 L HN 0.562 nan 8.230 nan 0.000 0.435 135 I N -0.423 120.002 120.570 -0.241 0.000 2.892 135 I HA 0.673 4.845 4.170 0.002 0.000 0.306 135 I C -1.119 174.895 176.117 -0.173 0.000 1.078 135 I CA -0.716 60.429 61.300 -0.258 0.000 1.032 135 I CB 2.290 40.074 38.000 -0.359 0.000 1.229 135 I HN 0.643 nan 8.210 nan 0.000 0.435 136 N N 0.235 118.858 118.700 -0.128 0.000 2.701 136 N HA 0.366 5.107 4.740 0.002 0.000 0.290 136 N C 0.467 175.927 175.510 -0.084 0.000 1.338 136 N CA -0.140 52.861 53.050 -0.082 0.000 0.799 136 N CB 0.658 39.118 38.487 -0.044 0.000 1.491 136 N HN 0.728 nan 8.380 nan 0.000 0.540 137 T N -3.423 111.086 114.554 -0.074 0.000 2.962 137 T HA -0.026 4.325 4.350 0.002 0.000 0.270 137 T C 0.629 175.305 174.700 -0.041 0.000 1.088 137 T CA 0.862 62.919 62.100 -0.071 0.000 1.127 137 T CB -0.303 68.519 68.868 -0.077 0.000 0.883 137 T HN 0.491 nan 8.240 nan 0.000 0.493 138 E N 1.289 121.472 120.200 -0.028 0.000 2.511 138 E HA 0.183 4.534 4.350 0.002 0.000 0.196 138 E C 1.707 178.308 176.600 0.001 0.000 1.066 138 E CA 0.605 56.997 56.400 -0.013 0.000 0.871 138 E CB -0.369 29.324 29.700 -0.012 0.000 0.863 138 E HN 0.772 nan 8.360 nan 0.000 0.520 139 G N 0.801 109.610 108.800 0.014 0.000 2.157 139 G HA2 -0.252 3.709 3.960 0.002 0.000 0.239 139 G HA3 -0.252 3.709 3.960 0.002 0.000 0.239 139 G C 0.419 175.407 174.900 0.145 0.000 0.982 139 G CA 0.183 45.322 45.100 0.066 0.000 0.650 139 G HN 0.541 nan 8.290 nan 0.000 0.527 140 A N -0.517 122.345 122.820 0.070 0.000 2.282 140 A HA 0.903 5.225 4.320 0.002 0.000 0.319 140 A C -0.067 177.488 177.584 -0.048 0.000 1.121 140 A CA -0.116 51.945 52.037 0.040 0.000 0.836 140 A CB 1.252 20.244 19.000 -0.014 0.000 1.146 140 A HN 1.430 nan 8.150 nan 0.000 0.494 141 I N -0.088 120.417 120.570 -0.109 0.000 2.619 141 I HA 0.523 4.694 4.170 0.002 0.000 0.292 141 I C -1.130 174.886 176.117 -0.169 0.000 1.100 141 I CA -0.576 60.562 61.300 -0.271 0.000 1.043 141 I CB 1.862 39.533 38.000 -0.549 0.000 1.239 141 I HN 0.708 nan 8.210 nan 0.000 0.420 142 K N 7.016 127.315 120.400 -0.167 0.000 2.426 142 K HA 0.541 4.862 4.320 0.002 0.000 0.251 142 K C -1.540 174.999 176.600 -0.101 0.000 0.941 142 K CA -0.847 55.371 56.287 -0.115 0.000 0.808 142 K CB 2.653 35.101 32.500 -0.086 0.000 1.265 142 K HN 0.458 nan 8.250 nan 0.000 0.432 143 L N 2.115 123.297 121.223 -0.069 0.000 2.319 143 L HA 0.395 4.736 4.340 0.002 0.000 0.280 143 L C 0.021 176.970 176.870 0.132 0.000 1.099 143 L CA -0.183 54.654 54.840 -0.006 0.000 0.828 143 L CB 1.123 43.187 42.059 0.007 0.000 1.150 143 L HN 0.710 nan 8.230 nan 0.000 0.442 144 A N 1.727 124.627 122.820 0.133 0.000 2.356 144 A HA 0.612 4.933 4.320 0.002 0.000 0.323 144 A C -0.004 177.685 177.584 0.175 0.000 1.119 144 A CA -0.412 51.686 52.037 0.102 0.000 0.790 144 A CB 0.951 19.897 19.000 -0.090 0.000 1.273 144 A HN 0.801 nan 8.150 nan 0.000 0.452 145 D N -0.927 119.384 120.400 -0.149 0.000 3.041 145 D HA -0.164 4.477 4.640 0.002 0.000 0.220 145 D C -0.155 175.923 176.300 -0.370 0.000 1.157 145 D CA 1.720 55.568 54.000 -0.253 0.000 0.876 145 D CB -2.052 38.708 40.800 -0.067 0.000 1.107 145 D HN 0.647 nan 8.370 nan 0.000 0.422 146 F N -1.233 118.662 119.950 -0.091 0.000 2.538 146 F HA 0.431 4.959 4.527 0.002 0.000 0.371 146 F C 1.714 177.452 175.800 -0.103 0.000 1.087 146 F CA 0.029 57.962 58.000 -0.112 0.000 1.250 146 F CB 0.509 39.567 39.000 0.097 0.000 1.110 146 F HN 0.035 nan 8.300 nan 0.000 0.570 147 G N 3.144 111.896 108.800 -0.081 0.000 2.189 147 G HA2 -0.322 3.639 3.960 0.002 0.000 0.267 147 G HA3 -0.322 3.639 3.960 0.002 0.000 0.267 147 G C 0.706 175.483 174.900 -0.205 0.000 0.975 147 G CA 0.502 45.558 45.100 -0.074 0.000 0.644 147 G HN 0.751 nan 8.290 nan 0.000 0.537 148 L N -0.148 120.911 121.223 -0.273 0.000 2.217 148 L HA 0.132 4.473 4.340 0.002 0.000 0.211 148 L C 3.251 179.926 176.870 -0.325 0.000 1.107 148 L CA 1.337 55.986 54.840 -0.318 0.000 0.783 148 L CB -0.640 41.308 42.059 -0.185 0.000 0.919 148 L HN 0.403 nan 8.230 nan 0.000 0.442 149 A N 0.510 123.296 122.820 -0.056 0.000 1.883 149 A HA -0.269 4.052 4.320 0.002 0.000 0.217 149 A C 2.455 180.082 177.584 0.070 0.000 1.186 149 A CA 2.012 54.150 52.037 0.168 0.000 0.624 149 A CB -0.542 18.585 19.000 0.210 0.000 0.822 149 A HN 0.365 nan 8.150 nan 0.000 0.444 150 R N -0.660 119.833 120.500 -0.012 0.000 2.093 150 R HA 0.043 4.384 4.340 0.002 0.000 0.224 150 R C 2.267 178.477 176.300 -0.150 0.000 1.101 150 R CA 1.175 57.257 56.100 -0.031 0.000 0.979 150 R CB -0.380 29.910 30.300 -0.017 0.000 0.877 150 R HN 0.411 nan 8.270 nan 0.000 0.441 151 A N 0.114 122.738 122.820 -0.327 0.000 1.978 151 A HA -0.117 4.204 4.320 0.002 0.000 0.220 151 A C 1.054 178.233 177.584 -0.676 0.000 1.170 151 A CA 1.273 52.968 52.037 -0.571 0.000 0.636 151 A CB -0.224 18.258 19.000 -0.864 0.000 0.810 151 A HN 0.334 nan 8.150 nan 0.000 0.448 152 F N -2.013 117.789 119.950 -0.246 0.000 2.171 152 F HA 0.566 5.094 4.527 0.002 0.000 0.220 152 F C 1.298 177.084 175.800 -0.024 0.000 1.118 152 F CA 0.221 58.108 58.000 -0.188 0.000 1.229 152 F CB -0.508 38.253 39.000 -0.399 0.000 1.616 152 F HN 0.319 nan 8.300 nan 0.000 0.477 164 V N 4.384 124.238 119.914 -0.101 0.000 2.583 164 V HA 0.514 4.635 4.120 0.002 0.000 0.287 164 V C 0.696 176.702 176.094 -0.146 0.000 1.051 164 V CA 0.601 62.831 62.300 -0.116 0.000 1.010 164 V CB 1.913 33.679 31.823 -0.094 0.000 0.988 164 V HN 1.004 nan 8.190 nan 0.000 0.478 165 T N 8.481 122.918 114.554 -0.195 0.000 2.794 165 T HA 0.342 4.693 4.350 0.002 0.000 0.296 165 T C 0.880 175.507 174.700 -0.122 0.000 0.949 165 T CA -0.063 61.844 62.100 -0.322 0.000 1.101 165 T CB 0.773 69.370 68.868 -0.452 0.000 0.905 165 T HN 0.599 nan 8.240 nan 0.000 0.516 166 L N 1.601 122.793 121.223 -0.053 0.000 2.640 166 L HA 0.188 4.529 4.340 0.002 0.000 0.230 166 L C 1.564 178.556 176.870 0.202 0.000 1.123 166 L CA -0.244 54.647 54.840 0.084 0.000 0.900 166 L CB -0.020 42.084 42.059 0.074 0.000 1.146 166 L HN 0.671 nan 8.230 nan 0.000 0.484 167 W N 0.175 121.398 121.300 -0.129 0.000 2.313 167 W HA -0.215 4.446 4.660 0.001 0.000 0.293 167 W C 1.558 177.828 176.519 -0.414 0.000 1.216 167 W CA 0.838 57.966 57.345 -0.362 0.000 1.223 167 W CB -1.016 28.009 29.460 -0.725 0.000 1.138 167 W HN 0.245 nan 8.180 nan 0.000 0.535 168 Y N -1.110 119.429 120.300 0.398 0.000 2.531 168 Y HA 0.287 4.838 4.550 0.002 0.000 0.249 168 Y C 1.140 177.276 175.900 0.393 0.000 1.168 168 Y CA -0.870 57.458 58.100 0.379 0.000 1.226 168 Y CB -0.532 38.079 38.460 0.252 0.000 1.177 168 Y HN -0.348 nan 8.280 nan 0.000 0.527 169 R N 1.971 122.678 120.500 0.344 0.000 2.442 169 R HA 0.491 4.832 4.340 0.002 0.000 0.291 169 R C 0.226 176.498 176.300 -0.047 0.000 1.069 169 R CA -0.023 56.168 56.100 0.152 0.000 1.022 169 R CB 0.336 30.668 30.300 0.053 0.000 0.976 169 R HN 0.252 nan 8.270 nan 0.000 0.443 170 A N 6.359 129.027 122.820 -0.253 0.000 2.445 170 A HA 0.235 4.556 4.320 0.002 0.000 0.242 170 A C -1.683 175.552 177.584 -0.582 0.000 1.075 170 A CA -1.306 50.233 52.037 -0.830 0.000 0.777 170 A CB 0.172 18.934 19.000 -0.396 0.000 1.013 170 A HN 0.744 nan 8.150 nan 0.000 0.493 171 P HA -0.221 nan 4.420 nan 0.000 0.216 171 P C 1.323 178.711 177.300 0.147 0.000 1.153 171 P CA 1.711 64.708 63.100 -0.171 0.000 0.858 171 P CB 0.082 31.791 31.700 0.016 0.000 0.789 172 E N 0.026 120.344 120.200 0.197 0.000 2.153 172 E HA -0.151 4.200 4.350 0.002 0.000 0.194 172 E C 1.971 178.674 176.600 0.172 0.000 0.988 172 E CA 1.197 57.801 56.400 0.340 0.000 0.811 172 E CB -1.190 28.724 29.700 0.357 0.000 0.746 172 E HN 0.301 nan 8.360 nan 0.000 0.466 173 I N 0.918 121.514 120.570 0.043 0.000 2.286 173 I HA -0.194 3.977 4.170 0.002 0.000 0.245 173 I C 2.593 178.713 176.117 0.006 0.000 1.104 173 I CA 0.727 62.019 61.300 -0.013 0.000 1.397 173 I CB -0.195 37.709 38.000 -0.160 0.000 1.072 173 I HN 0.020 nan 8.210 nan 0.000 0.417 174 L N 0.237 121.455 121.223 -0.009 0.000 2.201 174 L HA -0.144 4.197 4.340 0.002 0.000 0.212 174 L C 2.054 178.955 176.870 0.052 0.000 1.105 174 L CA 0.973 55.807 54.840 -0.009 0.000 0.775 174 L CB -0.278 41.743 42.059 -0.063 0.000 0.913 174 L HN 0.283 nan 8.230 nan 0.000 0.440 175 L N -0.505 120.784 121.223 0.111 0.000 2.612 175 L HA 0.180 4.521 4.340 0.002 0.000 0.230 175 L C 1.354 178.294 176.870 0.117 0.000 1.140 175 L CA 0.487 55.419 54.840 0.153 0.000 0.896 175 L CB -0.166 41.998 42.059 0.175 0.000 1.065 175 L HN 0.453 nan 8.230 nan 0.000 0.447 176 G N -0.718 108.139 108.800 0.095 0.000 2.157 176 G HA2 -0.291 3.670 3.960 0.002 0.000 0.239 176 G HA3 -0.291 3.670 3.960 0.002 0.000 0.239 176 G C 0.303 175.262 174.900 0.099 0.000 0.982 176 G CA -0.053 45.096 45.100 0.083 0.000 0.650 176 G HN 0.321 nan 8.290 nan 0.000 0.527 177 C N 2.226 121.609 119.300 0.139 0.000 2.627 177 C HA 0.526 4.987 4.460 0.002 0.000 0.404 177 C C 1.979 177.075 174.990 0.178 0.000 1.340 177 C CA 0.545 59.669 59.018 0.177 0.000 1.758 177 C CB -0.241 27.642 27.740 0.238 0.000 2.501 177 C HN 0.575 nan 8.230 nan 0.000 0.588 178 K N 3.694 124.115 120.400 0.035 0.000 2.393 178 K HA 0.041 4.362 4.320 0.002 0.000 0.193 178 K C -0.438 175.852 176.600 -0.516 0.000 1.026 178 K CA 0.649 56.825 56.287 -0.184 0.000 1.064 178 K CB 0.083 32.355 32.500 -0.380 0.000 0.833 178 K HN 0.782 nan 8.250 nan 0.000 0.521 179 Y N 2.175 122.453 120.300 -0.037 0.000 2.696 179 Y HA 0.208 4.760 4.550 0.002 0.000 0.378 179 Y C -0.361 175.462 175.900 -0.128 0.000 1.012 179 Y CA -1.796 56.199 58.100 -0.175 0.000 1.396 179 Y CB -0.390 38.024 38.460 -0.076 0.000 1.415 179 Y HN 0.003 nan 8.280 nan 0.000 0.569 180 Y N -0.885 119.484 120.300 0.114 0.000 2.385 180 Y HA 0.479 5.030 4.550 0.002 0.000 0.346 180 Y C 0.781 176.734 175.900 0.089 0.000 1.270 180 Y CA -1.008 57.153 58.100 0.102 0.000 1.472 180 Y CB 0.267 38.773 38.460 0.076 0.000 1.354 180 Y HN 0.241 nan 8.280 nan 0.000 0.611 181 S N -1.285 114.554 115.700 0.231 0.000 2.837 181 S HA 0.305 4.776 4.470 0.002 0.000 0.314 181 S C 1.021 175.663 174.600 0.069 0.000 1.098 181 S CA -0.237 58.028 58.200 0.107 0.000 0.903 181 S CB 0.714 63.952 63.200 0.064 0.000 1.310 181 S HN 0.922 nan 8.310 nan 0.000 0.581 182 T N -1.502 112.995 114.554 -0.094 0.000 2.849 182 T HA -0.079 4.272 4.350 0.002 0.000 0.270 182 T C 1.934 176.549 174.700 -0.141 0.000 1.066 182 T CA 1.373 63.241 62.100 -0.387 0.000 1.130 182 T CB -1.159 67.247 68.868 -0.770 0.000 0.864 182 T HN 0.987 nan 8.240 nan 0.000 0.481 183 A N 1.777 124.602 122.820 0.009 0.000 2.024 183 A HA 0.057 4.378 4.320 0.002 0.000 0.220 183 A C 2.694 180.387 177.584 0.181 0.000 1.164 183 A CA 1.685 53.786 52.037 0.107 0.000 0.643 183 A CB -1.087 17.973 19.000 0.101 0.000 0.806 183 A HN 0.881 nan 8.150 nan 0.000 0.451 184 V N -2.250 117.768 119.914 0.174 0.000 2.626 184 V HA -0.177 3.944 4.120 0.002 0.000 0.252 184 V C 1.608 177.862 176.094 0.267 0.000 1.067 184 V CA 2.340 64.757 62.300 0.196 0.000 1.081 184 V CB -0.726 31.171 31.823 0.124 0.000 0.686 184 V HN 0.378 nan 8.190 nan 0.000 0.468 185 D N 0.571 121.131 120.400 0.268 0.000 2.183 185 D HA -0.003 4.638 4.640 0.002 0.000 0.203 185 D C 2.175 178.638 176.300 0.272 0.000 0.969 185 D CA 1.185 55.361 54.000 0.294 0.000 0.842 185 D CB -0.039 41.002 40.800 0.402 0.000 0.957 185 D HN 0.414 nan 8.370 nan 0.000 0.484 186 I N 0.426 121.167 120.570 0.284 0.000 2.315 186 I HA -0.196 3.975 4.170 0.002 0.000 0.248 186 I C 2.325 178.586 176.117 0.239 0.000 1.117 186 I CA 0.655 62.094 61.300 0.232 0.000 1.404 186 I CB -0.936 37.194 38.000 0.215 0.000 1.071 186 I HN 0.270 nan 8.210 nan 0.000 0.419 187 W N 2.162 123.537 121.300 0.124 0.000 2.355 187 W HA -0.208 4.452 4.660 0.001 0.000 0.309 187 W C 2.509 179.128 176.519 0.168 0.000 1.206 187 W CA 1.762 59.184 57.345 0.128 0.000 1.284 187 W CB -0.412 29.115 29.460 0.112 0.000 1.145 187 W HN 0.077 nan 8.180 nan 0.000 0.502 188 S N 1.413 117.375 115.700 0.437 0.000 2.370 188 S HA -0.242 4.229 4.470 0.002 0.000 0.226 188 S C 1.730 176.431 174.600 0.168 0.000 1.033 188 S CA 1.626 60.037 58.200 0.351 0.000 1.011 188 S CB -0.901 62.468 63.200 0.282 0.000 0.852 188 S HN 0.242 nan 8.310 nan 0.000 0.457 189 L N 2.081 123.373 121.223 0.114 0.000 2.046 189 L HA 0.026 4.367 4.340 0.002 0.000 0.208 189 L C 2.291 179.210 176.870 0.083 0.000 1.077 189 L CA 1.903 56.783 54.840 0.066 0.000 0.747 189 L CB -1.366 40.726 42.059 0.054 0.000 0.896 189 L HN 0.316 nan 8.230 nan 0.000 0.432 190 G N -1.431 107.391 108.800 0.036 0.000 2.440 190 G HA2 -0.280 3.682 3.960 0.002 0.000 0.218 190 G HA3 -0.280 3.682 3.960 0.002 0.000 0.218 190 G C 1.609 176.466 174.900 -0.072 0.000 1.154 190 G CA 1.036 46.132 45.100 -0.008 0.000 0.767 190 G HN 0.529 nan 8.290 nan 0.000 0.552 191 C N 0.239 119.481 119.300 -0.096 0.000 2.440 191 C HA 0.087 4.548 4.460 0.002 0.000 0.278 191 C C 2.826 177.883 174.990 0.112 0.000 1.295 191 C CA 0.371 59.371 59.018 -0.029 0.000 1.738 191 C CB -0.914 26.940 27.740 0.190 0.000 1.987 191 C HN 0.473 nan 8.230 nan 0.000 0.492 192 I N -0.026 120.649 120.570 0.174 0.000 2.315 192 I HA -0.200 3.971 4.170 0.002 0.000 0.248 192 I C 2.385 178.603 176.117 0.168 0.000 1.117 192 I CA 1.541 62.928 61.300 0.145 0.000 1.404 192 I CB -0.540 37.474 38.000 0.024 0.000 1.071 192 I HN 0.380 nan 8.210 nan 0.000 0.419 193 F N 1.850 121.780 119.950 -0.032 0.000 2.069 193 F HA -0.346 4.182 4.527 0.002 0.000 0.298 193 F C 2.611 178.350 175.800 -0.101 0.000 1.113 193 F CA 1.362 59.333 58.000 -0.048 0.000 1.214 193 F CB 0.007 38.953 39.000 -0.091 0.000 0.978 193 F HN 0.061 nan 8.300 nan 0.000 0.474 194 A N -0.004 122.677 122.820 -0.231 0.000 1.908 194 A HA -0.291 4.030 4.320 0.002 0.000 0.218 194 A C 2.045 179.483 177.584 -0.243 0.000 1.181 194 A CA 1.948 53.732 52.037 -0.422 0.000 0.627 194 A CB -1.021 17.691 19.000 -0.480 0.000 0.818 194 A HN 0.637 nan 8.150 nan 0.000 0.445 195 E N -0.650 119.487 120.200 -0.105 0.000 2.077 195 E HA -0.178 4.173 4.350 0.002 0.000 0.193 195 E C 2.058 178.653 176.600 -0.009 0.000 0.989 195 E CA 1.357 57.732 56.400 -0.042 0.000 0.800 195 E CB -0.199 29.547 29.700 0.076 0.000 0.746 195 E HN 0.670 nan 8.360 nan 0.000 0.452 196 M N -0.078 119.553 119.600 0.052 0.000 2.117 196 M HA -0.156 4.325 4.480 0.002 0.000 0.262 196 M C 2.286 178.603 176.300 0.028 0.000 1.065 196 M CA 0.993 56.341 55.300 0.080 0.000 1.114 196 M CB -0.022 32.688 32.600 0.184 0.000 1.361 196 M HN 0.084 nan 8.290 nan 0.000 0.408 197 V N 0.197 120.100 119.914 -0.018 0.000 2.307 197 V HA -0.225 3.896 4.120 0.002 0.000 0.245 197 V C 2.540 178.569 176.094 -0.108 0.000 1.045 197 V CA 2.376 64.630 62.300 -0.078 0.000 1.024 197 V CB -1.148 30.545 31.823 -0.217 0.000 0.651 197 V HN 0.638 nan 8.190 nan 0.000 0.449 198 T N -3.242 111.225 114.554 -0.145 0.000 3.057 198 T HA 0.072 4.424 4.350 0.002 0.000 0.254 198 T C 1.032 175.668 174.700 -0.106 0.000 1.094 198 T CA 0.214 62.228 62.100 -0.142 0.000 1.088 198 T CB -0.063 68.689 68.868 -0.192 0.000 0.934 198 T HN 0.488 nan 8.240 nan 0.000 0.497 199 R N -0.115 120.335 120.500 -0.083 0.000 3.776 199 R HA -0.105 4.236 4.340 0.002 0.000 0.312 199 R C -0.100 176.162 176.300 -0.064 0.000 1.181 199 R CA 0.549 56.614 56.100 -0.058 0.000 0.836 199 R CB -1.985 28.280 30.300 -0.058 0.000 1.324 199 R HN 0.497 nan 8.270 nan 0.000 0.501 200 R N -0.029 120.416 120.500 -0.093 0.000 2.566 200 R HA 0.539 4.880 4.340 0.002 0.000 0.271 200 R C -0.845 175.354 176.300 -0.167 0.000 1.071 200 R CA 0.026 56.054 56.100 -0.120 0.000 0.915 200 R CB 1.617 31.829 30.300 -0.147 0.000 1.228 200 R HN 0.192 nan 8.270 nan 0.000 0.449 201 A N 3.315 126.019 122.820 -0.193 0.000 2.565 201 A HA -0.025 4.296 4.320 0.002 0.000 0.237 201 A C 0.908 178.243 177.584 -0.415 0.000 1.053 201 A CA -0.049 51.816 52.037 -0.286 0.000 0.755 201 A CB 0.237 18.879 19.000 -0.597 0.000 0.980 201 A HN 0.739 nan 8.150 nan 0.000 0.506 202 L N 2.184 123.129 121.223 -0.462 0.000 2.044 202 L HA 0.189 4.530 4.340 0.002 0.000 0.205 202 L C 0.444 176.792 176.870 -0.869 0.000 1.075 202 L CA 1.777 56.176 54.840 -0.735 0.000 0.747 202 L CB -0.265 41.233 42.059 -0.935 0.000 0.903 202 L HN 0.633 nan 8.230 nan 0.000 0.435 203 F N 1.189 120.945 119.950 -0.323 0.000 2.686 203 F HA 0.365 4.893 4.527 0.001 0.000 0.365 203 F C -2.060 173.400 175.800 -0.566 0.000 1.196 203 F CA -1.638 56.175 58.000 -0.311 0.000 1.198 203 F CB 0.766 39.695 39.000 -0.118 0.000 1.454 203 F HN 0.003 nan 8.300 nan 0.000 0.539 204 P HA 0.128 nan 4.420 nan 0.000 0.225 204 P C 0.466 177.424 177.300 -0.570 0.000 1.813 204 P CA 0.244 62.458 63.100 -1.476 0.000 1.013 204 P CB 0.402 31.249 31.700 -1.422 0.000 1.961 205 G N 2.223 110.914 108.800 -0.180 0.000 2.527 205 G HA2 0.160 4.121 3.960 0.002 0.000 0.248 205 G HA3 0.160 4.121 3.960 0.002 0.000 0.248 205 G C 0.530 175.561 174.900 0.218 0.000 1.231 205 G CA -0.400 44.724 45.100 0.040 0.000 0.838 205 G HN 0.358 nan 8.290 nan 0.000 0.570 206 D N -1.729 118.741 120.400 0.117 0.000 2.440 206 D HA 0.136 4.777 4.640 0.002 0.000 0.216 206 D C 0.575 176.906 176.300 0.053 0.000 1.150 206 D CA 0.259 54.334 54.000 0.125 0.000 0.832 206 D CB 0.178 41.034 40.800 0.094 0.000 0.992 206 D HN 0.492 nan 8.370 nan 0.000 0.502 207 S N -1.635 114.078 115.700 0.021 0.000 2.595 207 S HA 0.234 4.705 4.470 0.002 0.000 0.270 207 S C 0.445 175.009 174.600 -0.061 0.000 1.145 207 S CA -0.783 57.403 58.200 -0.023 0.000 0.825 207 S CB 1.530 64.706 63.200 -0.040 0.000 1.107 207 S HN -0.144 nan 8.310 nan 0.000 0.461 208 E N -0.018 120.136 120.200 -0.077 0.000 2.085 208 E HA -0.151 4.201 4.350 0.002 0.000 0.194 208 E C 1.564 178.038 176.600 -0.210 0.000 0.994 208 E CA 1.631 57.965 56.400 -0.110 0.000 0.801 208 E CB -0.238 29.411 29.700 -0.085 0.000 0.743 208 E HN 0.564 nan 8.360 nan 0.000 0.453 209 I N 1.304 121.717 120.570 -0.262 0.000 2.353 209 I HA -0.196 3.975 4.170 0.002 0.000 0.248 209 I C 1.814 177.567 176.117 -0.607 0.000 1.119 209 I CA 1.414 62.409 61.300 -0.509 0.000 1.417 209 I CB -0.090 37.623 38.000 -0.480 0.000 1.078 209 I HN -0.021 nan 8.210 nan 0.000 0.421 210 D N -0.643 119.571 120.400 -0.310 0.000 2.144 210 D HA -0.259 4.382 4.640 0.002 0.000 0.200 210 D C 2.133 178.333 176.300 -0.167 0.000 0.978 210 D CA 1.104 54.996 54.000 -0.179 0.000 0.833 210 D CB -0.024 40.732 40.800 -0.073 0.000 0.961 210 D HN 0.322 nan 8.370 nan 0.000 0.470 211 Q N -0.174 119.527 119.800 -0.165 0.000 2.020 211 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 211 Q C 2.040 177.884 176.000 -0.261 0.000 0.982 211 Q CA 1.209 56.931 55.803 -0.136 0.000 0.838 211 Q CB -0.738 27.955 28.738 -0.074 0.000 0.899 211 Q HN 0.376 nan 8.270 nan 0.000 0.423 212 L N -0.424 120.564 121.223 -0.391 0.000 2.012 212 L HA -0.139 4.202 4.340 0.002 0.000 0.210 212 L C 2.001 178.423 176.870 -0.746 0.000 1.073 212 L CA 1.772 56.223 54.840 -0.647 0.000 0.748 212 L CB -0.779 40.823 42.059 -0.762 0.000 0.891 212 L HN 0.275 nan 8.230 nan 0.000 0.431 213 F N 0.045 119.626 119.950 -0.615 0.000 2.234 213 F HA -0.106 4.421 4.527 0.001 0.000 0.299 213 F C 2.620 178.179 175.800 -0.403 0.000 1.087 213 F CA 1.016 58.761 58.000 -0.424 0.000 1.340 213 F CB -1.003 37.883 39.000 -0.190 0.000 1.031 213 F HN 0.157 nan 8.300 nan 0.000 0.500 214 R N 0.006 120.429 120.500 -0.128 0.000 2.092 214 R HA -0.100 4.241 4.340 0.002 0.000 0.231 214 R C 2.252 178.487 176.300 -0.107 0.000 1.119 214 R CA 1.246 57.288 56.100 -0.097 0.000 0.970 214 R CB -0.435 29.858 30.300 -0.011 0.000 0.864 214 R HN 0.270 nan 8.270 nan 0.000 0.440 215 I N 0.051 120.409 120.570 -0.354 0.000 2.202 215 I HA -0.266 3.905 4.170 0.002 0.000 0.242 215 I C 2.062 178.270 176.117 0.151 0.000 1.091 215 I CA 1.535 62.522 61.300 -0.522 0.000 1.368 215 I CB -0.345 37.407 38.000 -0.413 0.000 1.058 215 I HN 0.121 nan 8.210 nan 0.000 0.410 216 F N 0.876 120.883 119.950 0.095 0.000 2.126 216 F HA -0.223 4.305 4.527 0.002 0.000 0.299 216 F C 2.782 178.678 175.800 0.159 0.000 1.096 216 F CA 0.739 58.890 58.000 0.252 0.000 1.255 216 F CB -0.371 38.856 39.000 0.379 0.000 0.997 216 F HN -0.018 nan 8.300 nan 0.000 0.479 217 R N -0.340 120.163 120.500 0.004 0.000 2.193 217 R HA -0.094 4.247 4.340 0.002 0.000 0.229 217 R C 1.827 178.135 176.300 0.012 0.000 1.110 217 R CA 1.582 57.516 56.100 -0.277 0.000 0.988 217 R CB -0.429 29.469 30.300 -0.670 0.000 0.871 217 R HN 0.258 nan 8.270 nan 0.000 0.458 218 T N 0.360 115.007 114.554 0.155 0.000 2.988 218 T HA 0.133 4.484 4.350 0.002 0.000 0.240 218 T C 1.587 176.449 174.700 0.269 0.000 1.014 218 T CA 0.427 62.665 62.100 0.229 0.000 1.155 218 T CB 0.206 69.316 68.868 0.404 0.000 0.872 218 T HN 0.079 nan 8.240 nan 0.000 0.440 219 L N 0.900 122.318 121.223 0.324 0.000 2.592 219 L HA 0.376 4.717 4.340 0.002 0.000 0.227 219 L C 1.121 178.227 176.870 0.393 0.000 1.127 219 L CA -0.229 54.791 54.840 0.300 0.000 0.884 219 L CB -0.672 41.486 42.059 0.165 0.000 1.065 219 L HN 0.441 nan 8.230 nan 0.000 0.457 220 G N 0.394 109.426 108.800 0.387 0.000 2.777 220 G HA2 -0.196 3.765 3.960 0.002 0.000 0.686 220 G HA3 -0.196 3.765 3.960 0.002 0.000 0.686 220 G C -0.216 174.845 174.900 0.269 0.000 1.177 220 G CA -0.806 44.491 45.100 0.329 0.000 0.775 220 G HN -0.021 nan 8.290 nan 0.000 0.613 221 T N 5.015 119.620 114.554 0.084 0.000 2.853 221 T HA 0.449 4.800 4.350 0.002 0.000 0.298 221 T C -1.172 173.324 174.700 -0.341 0.000 0.978 221 T CA 0.343 62.221 62.100 -0.370 0.000 1.152 221 T CB 1.053 69.745 68.868 -0.294 0.000 0.914 221 T HN 0.661 nan 8.240 nan 0.000 0.539 222 P HA 0.322 nan 4.420 nan 0.000 0.275 222 P C -0.976 176.187 177.300 -0.229 0.000 1.228 222 P CA -0.458 62.390 63.100 -0.420 0.000 0.786 222 P CB 0.937 32.234 31.700 -0.670 0.000 0.927 223 D N -0.043 120.286 120.400 -0.119 0.000 2.714 223 D HA 0.179 4.820 4.640 0.002 0.000 0.278 223 D C 0.817 177.064 176.300 -0.089 0.000 1.102 223 D CA -0.597 53.334 54.000 -0.116 0.000 1.108 223 D CB 0.180 40.941 40.800 -0.065 0.000 1.444 223 D HN 0.111 nan 8.370 nan 0.000 0.568 224 E N -0.506 119.633 120.200 -0.102 0.000 2.268 224 E HA -0.041 4.310 4.350 0.002 0.000 0.195 224 E C 1.960 178.557 176.600 -0.005 0.000 0.995 224 E CA 0.480 56.836 56.400 -0.074 0.000 0.836 224 E CB -0.085 29.563 29.700 -0.087 0.000 0.763 224 E HN 0.342 nan 8.360 nan 0.000 0.491 225 V N 1.101 121.018 119.914 0.005 0.000 2.283 225 V HA -0.194 3.927 4.120 0.002 0.000 0.243 225 V C 2.596 178.724 176.094 0.058 0.000 1.039 225 V CA 1.806 64.122 62.300 0.025 0.000 1.016 225 V CB -0.611 31.224 31.823 0.020 0.000 0.650 225 V HN 0.239 nan 8.190 nan 0.000 0.449 226 V N -4.529 115.438 119.914 0.088 0.000 2.951 226 V HA 0.047 4.168 4.120 0.002 0.000 0.255 226 V C 0.808 177.036 176.094 0.224 0.000 1.088 226 V CA 0.564 62.945 62.300 0.135 0.000 1.109 226 V CB -0.027 31.902 31.823 0.177 0.000 0.724 226 V HN 0.592 nan 8.190 nan 0.000 0.471 227 W N 2.324 123.610 121.300 -0.023 0.000 2.330 227 W HA 0.605 5.266 4.660 0.001 0.000 0.286 227 W C -3.343 173.143 176.519 -0.055 0.000 1.019 227 W CA -3.406 53.927 57.345 -0.021 0.000 1.485 227 W CB 0.792 30.229 29.460 -0.039 0.000 1.457 227 W HN 0.116 nan 8.180 nan 0.000 0.359 228 P HA 0.201 nan 4.420 nan 0.000 0.261 228 P C 0.876 178.181 177.300 0.008 0.000 1.183 228 P CA 2.471 65.618 63.100 0.078 0.000 0.761 228 P CB 0.708 32.461 31.700 0.088 0.000 0.785 229 G N 2.067 110.788 108.800 -0.132 0.000 2.195 229 G HA2 -0.312 3.649 3.960 0.002 0.000 0.246 229 G HA3 -0.312 3.649 3.960 0.002 0.000 0.246 229 G C 1.049 175.698 174.900 -0.419 0.000 0.984 229 G CA 0.133 45.116 45.100 -0.195 0.000 0.633 229 G HN 0.497 nan 8.290 nan 0.000 0.525 230 V N 1.907 121.407 119.914 -0.689 0.000 2.469 230 V HA -0.122 3.999 4.120 0.002 0.000 0.251 230 V C 2.964 178.520 176.094 -0.896 0.000 1.064 230 V CA 3.799 65.463 62.300 -1.060 0.000 1.066 230 V CB -0.473 30.627 31.823 -1.204 0.000 0.667 230 V HN 1.105 nan 8.190 nan 0.000 0.461 231 T N -3.733 110.326 114.554 -0.826 0.000 3.160 231 T HA 0.005 4.356 4.350 0.002 0.000 0.257 231 T C 1.457 175.915 174.700 -0.403 0.000 1.147 231 T CA 1.136 62.658 62.100 -0.963 0.000 1.064 231 T CB -0.038 68.464 68.868 -0.610 0.000 0.949 231 T HN 0.426 nan 8.240 nan 0.000 0.526 232 S N 0.747 116.267 115.700 -0.299 0.000 2.539 232 S HA 0.396 4.867 4.470 0.002 0.000 0.221 232 S C 0.577 175.123 174.600 -0.090 0.000 0.987 232 S CA -0.471 57.645 58.200 -0.139 0.000 0.929 232 S CB -0.122 63.010 63.200 -0.113 0.000 0.832 232 S HN 0.407 nan 8.310 nan 0.000 0.492 233 M N 2.055 121.580 119.600 -0.125 0.000 2.248 233 M HA 0.156 4.637 4.480 0.002 0.000 0.337 233 M C -1.674 174.650 176.300 0.039 0.000 1.121 233 M CA -1.827 53.448 55.300 -0.042 0.000 1.155 233 M CB -0.471 32.087 32.600 -0.069 0.000 1.514 233 M HN -0.147 nan 8.290 nan 0.000 0.452 234 P HA -0.152 nan 4.420 nan 0.000 0.216 234 P C 0.237 177.569 177.300 0.053 0.000 1.150 234 P CA 1.434 64.563 63.100 0.048 0.000 0.843 234 P CB 0.251 31.981 31.700 0.051 0.000 0.787 235 D N -3.390 117.061 120.400 0.085 0.000 2.402 235 D HA 0.041 4.682 4.640 0.002 0.000 0.216 235 D C 0.068 176.437 176.300 0.116 0.000 1.128 235 D CA -0.252 53.802 54.000 0.090 0.000 0.833 235 D CB -0.319 40.547 40.800 0.110 0.000 0.971 235 D HN 0.205 nan 8.370 nan 0.000 0.503 236 Y N 2.069 122.355 120.300 -0.022 0.000 2.359 236 Y HA 0.203 4.754 4.550 0.002 0.000 0.330 236 Y C -0.105 175.551 175.900 -0.407 0.000 1.143 236 Y CA -0.017 58.008 58.100 -0.125 0.000 1.318 236 Y CB 0.553 38.950 38.460 -0.105 0.000 1.234 236 Y HN -0.396 nan 8.280 nan 0.000 0.522 237 K N 7.697 127.001 120.400 -1.827 0.000 2.426 237 K HA 0.285 4.606 4.320 0.002 0.000 0.254 237 K C -2.320 173.400 176.600 -1.467 0.000 0.936 237 K CA -2.188 53.303 56.287 -1.328 0.000 0.801 237 K CB 1.678 33.569 32.500 -1.015 0.000 1.139 237 K HN 0.377 nan 8.250 nan 0.000 0.424 238 P HA -0.143 nan 4.420 nan 0.000 0.221 238 P C 0.810 177.934 177.300 -0.293 0.000 1.145 238 P CA 1.115 64.004 63.100 -0.352 0.000 0.795 238 P CB 0.311 31.931 31.700 -0.134 0.000 0.775 239 S N -2.491 113.015 115.700 -0.324 0.000 2.607 239 S HA -0.000 4.471 4.470 0.002 0.000 0.224 239 S C 0.561 175.138 174.600 -0.038 0.000 0.969 239 S CA -0.146 57.959 58.200 -0.158 0.000 0.927 239 S CB -1.112 62.022 63.200 -0.111 0.000 0.772 239 S HN -0.129 nan 8.310 nan 0.000 0.533 240 F N 3.550 123.407 119.950 -0.156 0.000 2.572 240 F HA 0.367 4.895 4.527 0.002 0.000 0.370 240 F C -1.943 173.693 175.800 -0.274 0.000 1.103 240 F CA -2.715 55.233 58.000 -0.086 0.000 1.286 240 F CB -0.695 38.310 39.000 0.008 0.000 1.105 240 F HN 0.051 nan 8.300 nan 0.000 0.583 241 P HA 0.116 nan 4.420 nan 0.000 0.272 241 P C -1.052 175.749 177.300 -0.831 0.000 1.223 241 P CA -0.274 62.360 63.100 -0.776 0.000 0.784 241 P CB 0.528 31.391 31.700 -1.395 0.000 0.923 242 K N 2.154 122.146 120.400 -0.679 0.000 2.316 242 K HA 0.305 4.627 4.320 0.002 0.000 0.267 242 K C -0.741 175.611 176.600 -0.414 0.000 1.025 242 K CA -0.358 55.679 56.287 -0.417 0.000 0.896 242 K CB 1.053 33.423 32.500 -0.216 0.000 1.124 242 K HN 0.468 nan 8.250 nan 0.000 0.451 243 W N 1.177 122.461 121.300 -0.027 0.000 2.578 243 W HA 0.483 5.144 4.660 0.001 0.000 0.346 243 W C 0.177 176.712 176.519 0.026 0.000 1.075 243 W CA -1.104 56.245 57.345 0.007 0.000 1.233 243 W CB 1.584 31.065 29.460 0.035 0.000 1.358 243 W HN 0.503 nan 8.180 nan 0.000 0.574 244 A N 2.553 125.534 122.820 0.267 0.000 2.322 244 A HA 0.478 4.799 4.320 0.002 0.000 0.269 244 A C 0.202 177.898 177.584 0.186 0.000 1.094 244 A CA -0.614 51.527 52.037 0.173 0.000 0.807 244 A CB 0.457 19.531 19.000 0.123 0.000 1.047 244 A HN 0.665 nan 8.150 nan 0.000 0.487 245 R N 1.076 121.668 120.500 0.154 0.000 2.491 245 R HA 0.160 4.501 4.340 0.002 0.000 0.283 245 R C -0.360 176.011 176.300 0.117 0.000 1.072 245 R CA 0.165 56.356 56.100 0.151 0.000 1.048 245 R CB 0.266 30.640 30.300 0.123 0.000 0.983 245 R HN 0.837 nan 8.270 nan 0.000 0.450 246 Q N 1.993 121.870 119.800 0.127 0.000 2.227 246 Q HA 0.083 4.424 4.340 0.002 0.000 0.245 246 Q C -0.885 175.182 176.000 0.111 0.000 0.926 246 Q CA -0.653 55.213 55.803 0.106 0.000 0.895 246 Q CB 1.390 30.188 28.738 0.101 0.000 1.230 246 Q HN 0.558 nan 8.270 nan 0.000 0.450 247 D N 0.396 120.851 120.400 0.091 0.000 2.390 247 D HA -0.007 4.634 4.640 0.002 0.000 0.249 247 D C 0.012 176.426 176.300 0.190 0.000 1.144 247 D CA 0.285 54.343 54.000 0.097 0.000 0.880 247 D CB 0.472 41.308 40.800 0.060 0.000 1.182 247 D HN 0.486 nan 8.370 nan 0.000 0.451 248 F N 1.421 121.342 119.950 -0.049 0.000 2.202 248 F HA -0.245 4.283 4.527 0.002 0.000 0.301 248 F C 2.555 178.296 175.800 -0.098 0.000 1.082 248 F CA 0.824 58.770 58.000 -0.089 0.000 1.313 248 F CB 0.119 39.055 39.000 -0.107 0.000 1.024 248 F HN 0.473 nan 8.300 nan 0.000 0.495 249 S N -0.241 115.518 115.700 0.099 0.000 2.469 249 S HA -0.244 4.227 4.470 0.002 0.000 0.238 249 S C 1.719 176.299 174.600 -0.033 0.000 0.998 249 S CA 1.192 59.397 58.200 0.007 0.000 0.957 249 S CB -0.379 62.830 63.200 0.015 0.000 0.764 249 S HN 0.467 nan 8.310 nan 0.000 0.514 250 K N 0.812 121.203 120.400 -0.015 0.000 2.242 250 K HA 0.138 4.459 4.320 0.002 0.000 0.200 250 K C 1.716 178.261 176.600 -0.091 0.000 1.050 250 K CA 0.732 56.995 56.287 -0.040 0.000 0.981 250 K CB 0.018 32.512 32.500 -0.009 0.000 0.795 250 K HN 0.317 nan 8.250 nan 0.000 0.477 251 V N 1.207 121.048 119.914 -0.120 0.000 2.323 251 V HA -0.108 4.013 4.120 0.002 0.000 0.244 251 V C 1.401 177.295 176.094 -0.333 0.000 1.041 251 V CA 1.381 63.542 62.300 -0.232 0.000 1.025 251 V CB 0.480 32.130 31.823 -0.288 0.000 0.656 251 V HN 0.333 nan 8.190 nan 0.000 0.451 252 V N -3.694 115.990 119.914 -0.384 0.000 2.572 252 V HA 0.444 4.565 4.120 0.002 0.000 0.274 252 V C -1.560 174.372 176.094 -0.270 0.000 1.075 252 V CA -1.613 60.455 62.300 -0.387 0.000 1.237 252 V CB 0.160 31.639 31.823 -0.573 0.000 1.517 252 V HN 0.219 nan 8.190 nan 0.000 0.616 253 P HA -0.247 nan 4.420 nan 0.000 0.221 253 P C -0.856 176.381 177.300 -0.106 0.000 1.107 253 P CA 3.303 66.328 63.100 -0.125 0.000 0.986 253 P CB -1.107 30.530 31.700 -0.105 0.000 0.774 254 P HA -0.065 nan 4.420 nan 0.000 0.220 254 P C 0.566 177.827 177.300 -0.066 0.000 1.148 254 P CA 0.606 63.662 63.100 -0.073 0.000 0.803 254 P CB -0.239 31.421 31.700 -0.065 0.000 0.782 255 L N 2.665 123.820 121.223 -0.113 0.000 2.559 255 L HA -0.012 4.329 4.340 0.002 0.000 0.274 255 L C 0.499 177.338 176.870 -0.051 0.000 1.205 255 L CA 0.095 54.873 54.840 -0.104 0.000 0.907 255 L CB -0.516 41.389 42.059 -0.256 0.000 1.153 255 L HN 0.009 nan 8.230 nan 0.000 0.490 256 D N 1.928 122.341 120.400 0.021 0.000 2.384 256 D HA -0.000 4.641 4.640 0.002 0.000 0.244 256 D C 0.849 177.170 176.300 0.035 0.000 1.251 256 D CA -0.209 53.816 54.000 0.042 0.000 0.961 256 D CB 0.421 41.274 40.800 0.087 0.000 1.116 256 D HN 0.580 nan 8.370 nan 0.000 0.484 257 E N -0.549 119.680 120.200 0.049 0.000 2.118 257 E HA -0.209 4.142 4.350 0.002 0.000 0.195 257 E C 1.130 177.781 176.600 0.084 0.000 0.992 257 E CA 1.475 57.908 56.400 0.055 0.000 0.804 257 E CB -0.237 29.496 29.700 0.055 0.000 0.741 257 E HN 0.458 nan 8.360 nan 0.000 0.458 258 D N -0.871 119.612 120.400 0.139 0.000 2.097 258 D HA -0.106 4.535 4.640 0.002 0.000 0.195 258 D C 1.842 178.180 176.300 0.063 0.000 0.989 258 D CA 1.506 55.650 54.000 0.240 0.000 0.827 258 D CB -0.648 40.373 40.800 0.368 0.000 0.966 258 D HN 0.377 nan 8.370 nan 0.000 0.456 259 G N 0.822 109.567 108.800 -0.091 0.000 2.418 259 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 259 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 259 G C 1.702 176.394 174.900 -0.346 0.000 1.158 259 G CA 0.301 45.051 45.100 -0.583 0.000 0.771 259 G HN 0.222 nan 8.290 nan 0.000 0.545 260 R N 0.328 120.725 120.500 -0.172 0.000 2.115 260 R HA -0.001 4.340 4.340 0.002 0.000 0.230 260 R C 2.833 179.171 176.300 0.063 0.000 1.111 260 R CA 1.173 57.238 56.100 -0.058 0.000 0.976 260 R CB -0.443 29.879 30.300 0.036 0.000 0.870 260 R HN 0.408 nan 8.270 nan 0.000 0.445 261 S N 1.280 116.998 115.700 0.029 0.000 2.356 261 S HA -0.123 4.348 4.470 0.002 0.000 0.223 261 S C 1.933 176.530 174.600 -0.006 0.000 1.032 261 S CA 0.986 59.230 58.200 0.073 0.000 1.005 261 S CB -0.124 63.191 63.200 0.191 0.000 0.867 261 S HN 0.237 nan 8.310 nan 0.000 0.449 262 L N 1.456 122.532 121.223 -0.246 0.000 2.017 262 L HA 0.073 4.414 4.340 0.002 0.000 0.208 262 L C 2.193 178.980 176.870 -0.139 0.000 1.073 262 L CA 1.820 56.390 54.840 -0.450 0.000 0.745 262 L CB -0.983 40.596 42.059 -0.799 0.000 0.894 262 L HN 0.451 nan 8.230 nan 0.000 0.432 263 L N -0.339 120.848 121.223 -0.059 0.000 2.042 263 L HA -0.206 4.135 4.340 0.002 0.000 0.210 263 L C 2.756 179.680 176.870 0.090 0.000 1.076 263 L CA 2.213 57.054 54.840 0.002 0.000 0.749 263 L CB -0.914 40.991 42.059 -0.257 0.000 0.893 263 L HN 0.634 nan 8.230 nan 0.000 0.432 264 S N -1.587 114.213 115.700 0.167 0.000 2.399 264 S HA -0.251 4.220 4.470 0.002 0.000 0.231 264 S C 1.862 176.203 174.600 -0.433 0.000 1.022 264 S CA 1.264 59.380 58.200 -0.141 0.000 0.983 264 S CB -0.665 62.312 63.200 -0.372 0.000 0.803 264 S HN 0.696 nan 8.310 nan 0.000 0.480 265 Q N 0.044 119.685 119.800 -0.266 0.000 2.311 265 Q HA 0.215 4.556 4.340 0.002 0.000 0.203 265 Q C 2.031 177.988 176.000 -0.072 0.000 0.954 265 Q CA 0.929 56.601 55.803 -0.220 0.000 0.885 265 Q CB -0.254 28.509 28.738 0.041 0.000 0.963 265 Q HN 0.643 nan 8.270 nan 0.000 0.471 266 M N -0.312 119.254 119.600 -0.055 0.000 2.447 266 M HA 0.002 4.483 4.480 0.002 0.000 0.264 266 M C 1.041 177.332 176.300 -0.015 0.000 1.095 266 M CA 0.889 56.196 55.300 0.012 0.000 1.125 266 M CB 0.463 33.074 32.600 0.018 0.000 1.389 266 M HN 0.119 nan 8.290 nan 0.000 0.459 267 L N -0.672 120.478 121.223 -0.122 0.000 2.872 267 L HA 0.179 4.520 4.340 0.002 0.000 0.245 267 L C 0.028 176.910 176.870 0.021 0.000 1.211 267 L CA -0.462 54.269 54.840 -0.181 0.000 1.013 267 L CB -0.493 41.380 42.059 -0.309 0.000 1.326 267 L HN 0.147 nan 8.230 nan 0.000 0.525 268 H N -0.665 118.447 119.070 0.070 0.000 2.848 268 H HA 0.002 4.559 4.556 0.002 0.000 0.341 268 H C 0.664 176.005 175.328 0.022 0.000 1.060 268 H CA 0.490 56.553 56.048 0.024 0.000 1.444 268 H CB 0.767 30.539 29.762 0.017 0.000 1.446 268 H HN 0.116 nan 8.280 nan 0.000 0.583 269 Y N 0.541 120.903 120.300 0.102 0.000 2.114 269 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 269 Y C 1.469 176.768 175.900 -1.002 0.000 1.143 269 Y CA 0.998 58.912 58.100 -0.310 0.000 1.135 269 Y CB 0.290 38.684 38.460 -0.110 0.000 0.980 269 Y HN 0.548 nan 8.280 nan 0.000 0.499 270 D N 0.458 120.492 120.400 -0.610 0.000 2.363 270 D HA 0.001 4.642 4.640 0.002 0.000 0.263 270 D C -1.959 174.140 176.300 -0.335 0.000 1.258 270 D CA -1.642 51.912 54.000 -0.744 0.000 0.907 270 D CB 1.173 41.807 40.800 -0.276 0.000 1.107 270 D HN 0.057 nan 8.370 nan 0.000 0.495 271 P HA -0.137 nan 4.420 nan 0.000 0.217 271 P C 0.495 177.800 177.300 0.008 0.000 1.148 271 P CA 1.270 64.337 63.100 -0.054 0.000 0.828 271 P CB 0.215 31.934 31.700 0.031 0.000 0.783 272 N N -1.072 117.631 118.700 0.005 0.000 2.396 272 N HA -0.066 4.675 4.740 0.002 0.000 0.180 272 N C 1.364 176.884 175.510 0.016 0.000 1.028 272 N CA 0.780 53.846 53.050 0.026 0.000 0.893 272 N CB -0.223 38.287 38.487 0.038 0.000 0.967 272 N HN 0.206 nan 8.380 nan 0.000 0.440 273 K N 0.150 120.542 120.400 -0.014 0.000 2.352 273 K HA 0.116 4.437 4.320 0.002 0.000 0.194 273 K C 0.413 177.060 176.600 0.079 0.000 1.038 273 K CA -0.188 56.081 56.287 -0.031 0.000 1.023 273 K CB 0.436 32.823 32.500 -0.188 0.000 0.840 273 K HN 0.058 nan 8.250 nan 0.000 0.519 274 R N 2.091 122.663 120.500 0.121 0.000 2.570 274 R HA 0.079 4.420 4.340 0.002 0.000 0.277 274 R C -0.078 176.321 176.300 0.165 0.000 1.039 274 R CA -0.022 56.196 56.100 0.197 0.000 1.065 274 R CB 0.255 30.658 30.300 0.172 0.000 0.964 274 R HN 0.102 nan 8.270 nan 0.000 0.428 275 I N 3.195 123.871 120.570 0.177 0.000 2.813 275 I HA -0.060 4.111 4.170 0.002 0.000 0.287 275 I C 0.291 176.494 176.117 0.142 0.000 1.196 275 I CA 0.415 61.808 61.300 0.154 0.000 1.421 275 I CB 0.804 38.898 38.000 0.156 0.000 1.365 275 I HN 0.804 nan 8.210 nan 0.000 0.591 276 S N 5.656 121.436 115.700 0.132 0.000 2.652 276 S HA 0.444 4.915 4.470 0.002 0.000 0.270 276 S C 0.981 175.663 174.600 0.137 0.000 1.243 276 S CA -0.219 58.064 58.200 0.137 0.000 0.999 276 S CB 1.661 64.930 63.200 0.115 0.000 0.973 276 S HN 0.802 nan 8.310 nan 0.000 0.544 277 A N 1.165 124.074 122.820 0.148 0.000 1.933 277 A HA -0.060 4.261 4.320 0.002 0.000 0.218 277 A C 2.108 179.717 177.584 0.041 0.000 1.175 277 A CA 1.866 53.948 52.037 0.075 0.000 0.628 277 A CB -0.945 18.066 19.000 0.018 0.000 0.814 277 A HN 0.884 nan 8.150 nan 0.000 0.444 278 K N 0.124 120.560 120.400 0.059 0.000 2.002 278 K HA -0.013 4.308 4.320 0.002 0.000 0.209 278 K C 2.012 178.658 176.600 0.076 0.000 1.048 278 K CA 1.685 58.000 56.287 0.047 0.000 0.930 278 K CB -0.502 32.030 32.500 0.054 0.000 0.714 278 K HN 0.318 nan 8.250 nan 0.000 0.438 279 A N 0.240 123.121 122.820 0.102 0.000 1.969 279 A HA 0.039 4.360 4.320 0.002 0.000 0.218 279 A C 2.271 179.968 177.584 0.189 0.000 1.169 279 A CA 1.652 53.767 52.037 0.131 0.000 0.635 279 A CB -0.819 18.257 19.000 0.128 0.000 0.810 279 A HN 0.420 nan 8.150 nan 0.000 0.445 280 A N -0.199 122.735 122.820 0.190 0.000 1.969 280 A HA 0.018 4.339 4.320 0.002 0.000 0.218 280 A C 2.025 179.833 177.584 0.374 0.000 1.169 280 A CA 1.245 53.447 52.037 0.276 0.000 0.635 280 A CB -0.528 18.599 19.000 0.212 0.000 0.810 280 A HN 0.471 nan 8.150 nan 0.000 0.445 281 L N -1.174 120.160 121.223 0.184 0.000 2.275 281 L HA -0.132 4.209 4.340 0.002 0.000 0.215 281 L C 2.568 179.629 176.870 0.318 0.000 1.119 281 L CA 0.879 55.785 54.840 0.110 0.000 0.790 281 L CB -0.244 41.761 42.059 -0.089 0.000 0.919 281 L HN 0.438 nan 8.230 nan 0.000 0.443 282 A N -2.483 120.511 122.820 0.291 0.000 2.308 282 A HA -0.003 4.318 4.320 0.002 0.000 0.217 282 A C 0.851 178.611 177.584 0.294 0.000 1.216 282 A CA -0.241 51.951 52.037 0.259 0.000 0.864 282 A CB -0.461 18.637 19.000 0.163 0.000 0.902 282 A HN 0.278 nan 8.150 nan 0.000 0.499 283 H N 0.853 120.112 119.070 0.316 0.000 2.897 283 H HA 0.081 4.638 4.556 0.002 0.000 0.347 283 H C -1.763 173.700 175.328 0.226 0.000 1.068 283 H CA -0.959 55.240 56.048 0.251 0.000 1.426 283 H CB 1.107 31.019 29.762 0.250 0.000 1.410 283 H HN 0.001 nan 8.280 nan 0.000 0.597 284 P HA -0.166 nan 4.420 nan 0.000 0.220 284 P C 1.410 178.830 177.300 0.200 0.000 1.144 284 P CA 1.044 64.174 63.100 0.051 0.000 0.800 284 P CB -0.235 31.413 31.700 -0.086 0.000 0.772 285 F N -1.012 119.071 119.950 0.221 0.000 2.250 285 F HA -0.161 4.367 4.527 0.002 0.000 0.301 285 F C 1.155 176.774 175.800 -0.301 0.000 1.077 285 F CA 1.193 59.117 58.000 -0.127 0.000 1.348 285 F CB -0.167 38.589 39.000 -0.407 0.000 1.040 285 F HN -0.183 nan 8.300 nan 0.000 0.509 286 F N 0.089 120.099 119.950 0.099 0.000 2.660 286 F HA 0.147 4.675 4.527 0.002 0.000 0.302 286 F C 2.046 177.760 175.800 -0.145 0.000 1.103 286 F CA -0.026 57.915 58.000 -0.100 0.000 1.340 286 F CB -0.986 38.071 39.000 0.096 0.000 1.048 286 F HN 0.046 nan 8.300 nan 0.000 0.551 287 Q N 1.188 121.011 119.800 0.038 0.000 2.181 287 Q HA -0.204 4.137 4.340 0.002 0.000 0.205 287 Q C 0.952 176.915 176.000 -0.062 0.000 0.980 287 Q CA 1.934 57.739 55.803 0.003 0.000 0.862 287 Q CB -0.020 28.721 28.738 0.005 0.000 0.905 287 Q HN 0.430 nan 8.270 nan 0.000 0.429 288 D N -0.415 119.918 120.400 -0.111 0.000 2.559 288 D HA 0.029 4.670 4.640 0.002 0.000 0.234 288 D C -0.117 176.083 176.300 -0.167 0.000 1.226 288 D CA -0.310 53.614 54.000 -0.126 0.000 0.830 288 D CB -0.023 40.708 40.800 -0.116 0.000 1.028 288 D HN 0.050 nan 8.370 nan 0.000 0.492 289 V N 1.428 121.217 119.914 -0.207 0.000 2.740 289 V HA 0.386 4.507 4.120 0.002 0.000 0.303 289 V C 0.379 176.334 176.094 -0.232 0.000 1.054 289 V CA 0.711 62.857 62.300 -0.257 0.000 1.106 289 V CB 0.897 32.451 31.823 -0.449 0.000 0.957 289 V HN 0.609 nan 8.190 nan 0.000 0.486 290 T N 3.174 117.622 114.554 -0.176 0.000 2.831 290 T HA 0.495 4.846 4.350 0.002 0.000 0.287 290 T C -0.609 174.030 174.700 -0.101 0.000 1.070 290 T CA -0.894 61.130 62.100 -0.127 0.000 1.010 290 T CB 1.636 70.447 68.868 -0.096 0.000 1.264 290 T HN 0.630 nan 8.240 nan 0.000 0.532 291 K N 1.867 122.226 120.400 -0.069 0.000 2.562 291 K HA 0.447 4.768 4.320 0.002 0.000 0.206 291 K C -2.653 173.919 176.600 -0.046 0.000 1.033 291 K CA -1.678 54.582 56.287 -0.044 0.000 1.029 291 K CB 0.265 32.755 32.500 -0.017 0.000 1.393 291 K HN 0.407 nan 8.250 nan 0.000 0.539 292 P HA 0.039 nan 4.420 nan 0.000 0.274 292 P C -0.887 176.383 177.300 -0.050 0.000 1.237 292 P CA -0.712 62.353 63.100 -0.058 0.000 0.793 292 P CB 0.931 32.586 31.700 -0.074 0.000 0.977 293 V N -0.364 119.535 119.914 -0.025 0.000 2.370 293 V HA 0.560 4.681 4.120 0.002 0.000 0.279 293 V C -1.998 174.100 176.094 0.008 0.000 1.029 293 V CA -1.941 60.353 62.300 -0.010 0.000 0.870 293 V CB 0.609 32.432 31.823 0.001 0.000 0.984 293 V HN 0.497 nan 8.190 nan 0.000 0.451 294 P HA 0.276 nan 4.420 nan 0.000 0.277 294 P C -1.056 176.302 177.300 0.097 0.000 1.240 294 P CA -0.178 62.949 63.100 0.044 0.000 0.798 294 P CB 0.851 32.495 31.700 -0.094 0.000 0.979 295 H N 1.892 121.018 119.070 0.093 0.000 2.705 295 H HA 0.403 4.959 4.556 0.002 0.000 0.291 295 H C -0.698 174.702 175.328 0.120 0.000 1.085 295 H CA -0.178 55.920 56.048 0.084 0.000 1.357 295 H CB -0.470 29.346 29.762 0.091 0.000 1.419 295 H HN 0.214 nan 8.280 nan 0.000 0.462 296 L N 5.848 126.903 121.223 -0.280 0.000 2.322 296 L HA 0.455 4.797 4.340 0.002 0.000 0.281 296 L C 0.239 176.931 176.870 -0.297 0.000 1.014 296 L CA -0.818 53.893 54.840 -0.215 0.000 0.815 296 L CB 1.677 43.640 42.059 -0.161 0.000 1.247 296 L HN 0.557 nan 8.230 nan 0.000 0.421 297 R N 4.453 124.854 120.500 -0.164 0.000 2.278 297 R HA 0.534 4.875 4.340 0.002 0.000 0.322 297 R C -0.986 175.295 176.300 -0.032 0.000 1.058 297 R CA -0.447 55.587 56.100 -0.110 0.000 0.991 297 R CB 0.498 30.769 30.300 -0.048 0.000 1.140 297 R HN 0.616 nan 8.270 nan 0.000 0.518 298 L N 0.000 121.201 121.223 -0.036 0.000 2.949 298 L HA 0.000 4.341 4.340 0.002 0.000 0.249 298 L CA 0.000 54.847 54.840 0.012 0.000 0.813 298 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502