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 3dcy_1_A DATA FIRST_RESID -4 DATA SEQUENCE NLYFQSARFA LTVVRHGETR FNKEKIIQGQ GVDEPLSETG FKQAAAAGIF DATA SEQUENCE LNNVKFTHAF SSDLXRTKQT XHGILERSKF CKDXTVKYDS RLRERKYGVV DATA SEQUENCE EGKALSELRA XAKAAREECP VFTPPGGETL DQVKXRGIDF FEFLCQLILK DATA SEQUENCE EADQKXXXXX XXXXNCLETS LAEIFPLXXX XXXXXXXXXX IPGLAASVLV DATA SEQUENCE VSHGAYXRSL FDYFLTDLKC SLPATLSRSE LXSVTPNTGX SLFIINFEEG DATA SEQUENCE REVKPTVQCI CXNLQDHLN 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 -4 N HA 0.000 nan 4.740 nan 0.000 0.220 -4 N C 0.000 175.467 175.510 -0.072 0.000 1.280 -4 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 -4 N CB 0.000 38.490 38.487 0.004 0.000 1.341 -3 L N 1.994 123.129 121.223 -0.147 0.000 2.349 -3 L HA 0.349 4.690 4.340 0.002 0.000 0.275 -3 L C -0.398 176.175 176.870 -0.495 0.000 1.115 -3 L CA -0.430 54.184 54.840 -0.375 0.000 0.820 -3 L CB 0.311 42.005 42.059 -0.608 0.000 1.135 -3 L HN 0.590 nan 8.230 nan 0.000 0.445 -2 Y N 3.675 123.663 120.300 -0.521 0.000 2.336 -2 Y HA 0.417 4.968 4.550 0.002 0.000 0.335 -2 Y C -0.903 174.656 175.900 -0.568 0.000 1.046 -2 Y CA -0.250 57.617 58.100 -0.387 0.000 1.198 -2 Y CB 0.382 38.725 38.460 -0.196 0.000 1.182 -2 Y HN 0.264 nan 8.280 nan 0.000 0.502 -1 F N 3.465 123.087 119.950 -0.547 0.000 2.561 -1 F HA 0.416 4.944 4.527 0.002 0.000 0.321 -1 F C 0.120 175.542 175.800 -0.630 0.000 1.065 -1 F CA -1.046 56.701 58.000 -0.421 0.000 0.934 -1 F CB 1.604 40.423 39.000 -0.302 0.000 1.215 -1 F HN 0.456 nan 8.300 nan 0.000 0.471 0 Q N 0.345 120.110 119.800 -0.058 0.000 2.500 0 Q HA 0.289 4.631 4.340 0.002 0.000 0.215 0 Q C 0.106 176.096 176.000 -0.016 0.000 1.062 0 Q CA -0.430 55.353 55.803 -0.033 0.000 0.996 0 Q CB 0.843 29.630 28.738 0.081 0.000 1.239 0 Q HN 0.785 nan 8.270 nan 0.000 0.578 1 S N -0.472 115.236 115.700 0.014 0.000 2.568 1 S HA 0.449 4.920 4.470 0.002 0.000 0.282 1 S C -0.467 174.166 174.600 0.055 0.000 1.338 1 S CA -0.269 57.959 58.200 0.046 0.000 1.045 1 S CB 0.822 64.050 63.200 0.047 0.000 0.873 1 S HN 0.667 nan 8.310 nan 0.000 0.516 2 A N 2.588 125.467 122.820 0.099 0.000 2.594 2 A HA 0.816 5.137 4.320 0.002 0.000 0.295 2 A C -0.712 176.977 177.584 0.174 0.000 1.071 2 A CA -1.130 50.969 52.037 0.104 0.000 0.685 2 A CB 1.432 20.450 19.000 0.031 0.000 1.285 2 A HN 0.882 nan 8.150 nan 0.000 0.405 3 R N -0.083 120.511 120.500 0.157 0.000 2.604 3 R HA 0.710 5.051 4.340 0.002 0.000 0.281 3 R C -1.528 174.906 176.300 0.225 0.000 1.020 3 R CA -0.414 55.763 56.100 0.128 0.000 0.899 3 R CB 2.099 32.430 30.300 0.052 0.000 1.205 3 R HN 0.857 nan 8.270 nan 0.000 0.450 4 F N -0.401 119.579 119.950 0.051 0.000 2.626 4 F HA 0.868 5.396 4.527 0.002 0.000 0.311 4 F C -1.268 174.574 175.800 0.070 0.000 1.088 4 F CA -1.288 56.741 58.000 0.049 0.000 0.949 4 F CB 1.422 40.436 39.000 0.023 0.000 1.322 4 F HN 0.531 nan 8.300 nan 0.000 0.461 5 A N 2.430 125.406 122.820 0.260 0.000 2.303 5 A HA 0.772 5.093 4.320 0.002 0.000 0.317 5 A C -1.679 176.103 177.584 0.330 0.000 1.149 5 A CA -0.667 51.471 52.037 0.168 0.000 0.822 5 A CB 1.305 20.406 19.000 0.169 0.000 1.131 5 A HN 1.080 nan 8.150 nan 0.000 0.493 6 L N 1.885 123.260 121.223 0.253 0.000 2.406 6 L HA 0.567 4.909 4.340 0.002 0.000 0.270 6 L C -0.523 176.557 176.870 0.349 0.000 0.982 6 L CA 0.260 55.333 54.840 0.389 0.000 0.843 6 L CB 1.838 44.151 42.059 0.422 0.000 1.225 6 L HN 0.578 nan 8.230 nan 0.000 0.412 7 T N 4.606 119.357 114.554 0.329 0.000 2.767 7 T HA 0.654 5.005 4.350 0.002 0.000 0.284 7 T C -0.565 174.303 174.700 0.280 0.000 0.973 7 T CA -0.342 61.905 62.100 0.245 0.000 0.996 7 T CB 1.294 70.353 68.868 0.318 0.000 0.927 7 T HN 0.340 nan 8.240 nan 0.000 0.456 8 V N 4.255 124.365 119.914 0.327 0.000 2.409 8 V HA 0.570 4.691 4.120 0.002 0.000 0.291 8 V C -0.345 175.925 176.094 0.293 0.000 1.020 8 V CA -0.766 61.756 62.300 0.370 0.000 0.848 8 V CB 1.723 33.916 31.823 0.617 0.000 0.990 8 V HN 0.677 nan 8.190 nan 0.000 0.430 9 V N 4.867 124.900 119.914 0.199 0.000 2.531 9 V HA 0.495 4.616 4.120 0.002 0.000 0.301 9 V C 0.170 176.316 176.094 0.087 0.000 1.034 9 V CA -0.829 61.557 62.300 0.144 0.000 0.865 9 V CB 1.900 33.787 31.823 0.106 0.000 0.995 9 V HN 0.916 nan 8.190 nan 0.000 0.424 10 R N 2.642 123.175 120.500 0.054 0.000 2.594 10 R HA 0.270 4.611 4.340 0.002 0.000 0.272 10 R C 0.302 176.526 176.300 -0.127 0.000 1.074 10 R CA -0.413 55.645 56.100 -0.070 0.000 1.105 10 R CB 0.507 30.732 30.300 -0.125 0.000 1.008 10 R HN 0.982 nan 8.270 nan 0.000 0.472 11 H N 0.797 119.827 119.070 -0.067 0.000 2.822 11 H HA 0.239 4.797 4.556 0.002 0.000 0.373 11 H C 0.511 175.826 175.328 -0.021 0.000 1.223 11 H CA -0.117 55.891 56.048 -0.066 0.000 1.436 11 H CB 0.264 29.945 29.762 -0.135 0.000 1.439 11 H HN 0.723 nan 8.280 nan 0.000 0.618 12 G N 0.155 109.011 108.800 0.094 0.000 2.667 12 G HA2 0.041 4.002 3.960 0.002 0.000 0.250 12 G HA3 0.041 4.002 3.960 0.002 0.000 0.250 12 G C -0.423 174.543 174.900 0.110 0.000 1.212 12 G CA -0.592 44.538 45.100 0.050 0.000 0.874 12 G HN 0.902 nan 8.290 nan 0.000 0.561 13 E N -0.612 119.608 120.200 0.034 0.000 2.452 13 E HA 0.146 4.497 4.350 0.002 0.000 0.261 13 E C 0.649 177.256 176.600 0.013 0.000 0.987 13 E CA 0.236 56.661 56.400 0.042 0.000 0.926 13 E CB 0.351 30.057 29.700 0.011 0.000 0.934 13 E HN 0.521 nan 8.360 nan 0.000 0.452 14 T N 1.062 115.639 114.554 0.039 0.000 2.948 14 T HA 0.252 4.603 4.350 0.002 0.000 0.285 14 T C 1.124 175.769 174.700 -0.091 0.000 1.019 14 T CA -0.683 61.383 62.100 -0.056 0.000 1.013 14 T CB 1.544 70.388 68.868 -0.039 0.000 1.117 14 T HN 0.694 nan 8.240 nan 0.000 0.533 15 R N -0.432 119.930 120.500 -0.231 0.000 2.119 15 R HA -0.144 4.197 4.340 0.002 0.000 0.246 15 R C 1.491 177.663 176.300 -0.213 0.000 1.146 15 R CA 1.977 57.896 56.100 -0.303 0.000 0.962 15 R CB -0.608 29.377 30.300 -0.525 0.000 0.863 15 R HN 0.656 nan 8.270 nan 0.000 0.442 16 F N 1.109 121.064 119.950 0.008 0.000 2.206 16 F HA -0.003 4.525 4.527 0.003 0.000 0.298 16 F C 2.158 177.966 175.800 0.013 0.000 1.090 16 F CA 0.695 58.698 58.000 0.006 0.000 1.323 16 F CB -0.792 38.209 39.000 0.001 0.000 1.028 16 F HN 0.072 nan 8.300 nan 0.000 0.492 17 N N 0.762 119.573 118.700 0.185 0.000 2.104 17 N HA -0.206 4.535 4.740 0.002 0.000 0.190 17 N C 1.918 177.475 175.510 0.079 0.000 1.024 17 N CA 1.300 54.425 53.050 0.125 0.000 0.853 17 N CB -0.452 38.107 38.487 0.120 0.000 1.008 17 N HN 0.148 nan 8.380 nan 0.000 0.424 18 K N 1.436 121.870 120.400 0.055 0.000 2.057 18 K HA -0.078 4.244 4.320 0.002 0.000 0.207 18 K C 1.058 177.685 176.600 0.045 0.000 1.049 18 K CA 1.235 57.543 56.287 0.034 0.000 0.931 18 K CB 0.009 32.515 32.500 0.010 0.000 0.714 18 K HN 0.061 nan 8.250 nan 0.000 0.440 19 E N 1.039 121.282 120.200 0.073 0.000 2.476 19 E HA 0.016 4.367 4.350 0.002 0.000 0.191 19 E C -0.391 176.253 176.600 0.072 0.000 1.064 19 E CA 0.111 56.559 56.400 0.080 0.000 0.866 19 E CB 0.310 30.082 29.700 0.120 0.000 0.952 19 E HN 0.215 nan 8.360 nan 0.000 0.492 20 K N 0.753 121.193 120.400 0.066 0.000 3.096 20 K HA -0.170 4.151 4.320 0.002 0.000 0.266 20 K C -0.211 176.400 176.600 0.019 0.000 1.043 20 K CA 0.510 56.819 56.287 0.036 0.000 0.758 20 K CB -1.438 31.072 32.500 0.017 0.000 1.260 20 K HN 0.144 nan 8.250 nan 0.000 0.481 21 I N 1.707 122.306 120.570 0.049 0.000 2.359 21 I HA 0.233 4.405 4.170 0.002 0.000 0.294 21 I C 1.197 177.262 176.117 -0.087 0.000 0.987 21 I CA -1.177 60.108 61.300 -0.026 0.000 1.225 21 I CB 0.879 38.874 38.000 -0.008 0.000 1.366 21 I HN -0.012 nan 8.210 nan 0.000 0.466 22 I N 5.576 126.043 120.570 -0.172 0.000 2.752 22 I HA -0.033 4.139 4.170 0.002 0.000 0.289 22 I C 0.527 176.524 176.117 -0.200 0.000 1.197 22 I CA 0.556 61.705 61.300 -0.252 0.000 1.432 22 I CB -0.219 37.584 38.000 -0.328 0.000 1.359 22 I HN 0.645 nan 8.210 nan 0.000 0.571 23 Q N 4.930 124.661 119.800 -0.115 0.000 2.589 23 Q HA 0.482 4.823 4.340 0.002 0.000 0.245 23 Q C -0.134 175.929 176.000 0.104 0.000 0.931 23 Q CA -0.351 55.452 55.803 -0.001 0.000 0.730 23 Q CB 1.394 30.189 28.738 0.094 0.000 1.315 23 Q HN 0.889 nan 8.270 nan 0.000 0.469 24 G N 1.833 110.735 108.800 0.170 0.000 2.583 24 G HA2 0.070 4.032 3.960 0.002 0.000 0.214 24 G HA3 0.070 4.032 3.960 0.002 0.000 0.214 24 G C 0.053 174.936 174.900 -0.028 0.000 2.072 24 G CA 0.056 45.262 45.100 0.176 0.000 0.745 24 G HN 0.525 nan 8.290 nan 0.000 0.762 25 Q N 0.893 120.672 119.800 -0.036 0.000 2.354 25 Q HA 0.366 4.708 4.340 0.002 0.000 0.372 25 Q C 0.735 176.712 176.000 -0.038 0.000 0.923 25 Q CA -0.294 55.467 55.803 -0.070 0.000 1.123 25 Q CB 1.425 30.104 28.738 -0.099 0.000 1.298 25 Q HN 0.435 nan 8.270 nan 0.000 0.419 26 G N 0.017 108.803 108.800 -0.024 0.000 2.992 26 G HA2 0.163 4.124 3.960 0.002 0.000 0.201 26 G HA3 0.163 4.124 3.960 0.002 0.000 0.201 26 G C 0.045 174.933 174.900 -0.020 0.000 2.057 26 G CA -0.155 44.926 45.100 -0.032 0.000 0.800 26 G HN 0.182 nan 8.290 nan 0.000 0.700 27 V N 1.927 121.830 119.914 -0.018 0.000 2.572 27 V HA 0.128 4.250 4.120 0.002 0.000 0.291 27 V C -0.146 175.988 176.094 0.068 0.000 1.039 27 V CA -0.118 62.208 62.300 0.045 0.000 1.055 27 V CB 1.423 33.322 31.823 0.128 0.000 0.969 27 V HN 0.494 nan 8.190 nan 0.000 0.482 28 D N 4.070 124.499 120.400 0.048 0.000 2.551 28 D HA 0.103 4.744 4.640 0.002 0.000 0.223 28 D C 0.176 176.506 176.300 0.050 0.000 1.144 28 D CA -0.227 53.793 54.000 0.032 0.000 1.025 28 D CB 0.180 40.984 40.800 0.006 0.000 1.085 28 D HN 0.624 nan 8.370 nan 0.000 0.506 29 E N 3.270 123.523 120.200 0.088 0.000 2.289 29 E HA 0.279 4.630 4.350 0.002 0.000 0.278 29 E C -2.220 174.361 176.600 -0.031 0.000 1.032 29 E CA -1.729 54.710 56.400 0.065 0.000 0.854 29 E CB 0.902 30.703 29.700 0.169 0.000 1.046 29 E HN 0.217 nan 8.360 nan 0.000 0.409 30 P HA 0.114 nan 4.420 nan 0.000 0.279 30 P C -0.284 176.902 177.300 -0.190 0.000 1.282 30 P CA -0.428 62.615 63.100 -0.095 0.000 0.788 30 P CB 0.612 32.298 31.700 -0.023 0.000 1.139 31 L N 0.286 121.290 121.223 -0.365 0.000 2.483 31 L HA 0.080 4.422 4.340 0.002 0.000 0.276 31 L C 1.562 178.186 176.870 -0.410 0.000 1.213 31 L CA -0.024 54.499 54.840 -0.528 0.000 0.843 31 L CB -0.064 41.345 42.059 -1.083 0.000 1.107 31 L HN 0.517 nan 8.230 nan 0.000 0.487 32 S N 0.587 116.146 115.700 -0.235 0.000 2.655 32 S HA 0.063 4.534 4.470 0.002 0.000 0.265 32 S C 0.941 175.576 174.600 0.057 0.000 1.240 32 S CA -0.433 57.724 58.200 -0.072 0.000 0.986 32 S CB 1.243 64.409 63.200 -0.056 0.000 0.985 32 S HN 0.765 nan 8.310 nan 0.000 0.562 33 E N 0.578 120.876 120.200 0.164 0.000 2.068 33 E HA -0.241 4.111 4.350 0.002 0.000 0.207 33 E C 1.753 178.455 176.600 0.171 0.000 1.032 33 E CA 2.208 58.741 56.400 0.221 0.000 0.839 33 E CB -0.780 28.991 29.700 0.119 0.000 0.758 33 E HN 0.818 nan 8.360 nan 0.000 0.457 34 T N -0.305 114.298 114.554 0.082 0.000 2.720 34 T HA -0.145 4.207 4.350 0.002 0.000 0.268 34 T C 1.652 176.381 174.700 0.047 0.000 1.037 34 T CA 1.258 63.391 62.100 0.055 0.000 1.144 34 T CB -0.647 68.237 68.868 0.025 0.000 0.864 34 T HN 0.457 nan 8.240 nan 0.000 0.444 35 G N 0.423 109.218 108.800 -0.008 0.000 2.418 35 G HA2 -0.141 3.821 3.960 0.002 0.000 0.217 35 G HA3 -0.141 3.821 3.960 0.002 0.000 0.217 35 G C 1.247 176.119 174.900 -0.048 0.000 1.158 35 G CA 0.359 45.417 45.100 -0.070 0.000 0.771 35 G HN 0.417 nan 8.290 nan 0.000 0.545 36 F N 1.269 121.253 119.950 0.057 0.000 2.134 36 F HA 0.053 4.582 4.527 0.003 0.000 0.299 36 F C 2.713 178.550 175.800 0.062 0.000 1.097 36 F CA 1.385 59.422 58.000 0.062 0.000 1.264 36 F CB -0.233 38.797 39.000 0.050 0.000 1.001 36 F HN 0.065 nan 8.300 nan 0.000 0.479 37 K N -0.067 120.475 120.400 0.238 0.000 2.063 37 K HA -0.234 4.087 4.320 0.002 0.000 0.208 37 K C 2.028 178.707 176.600 0.130 0.000 1.048 37 K CA 1.779 58.156 56.287 0.149 0.000 0.928 37 K CB -0.390 32.172 32.500 0.104 0.000 0.713 37 K HN 0.376 nan 8.250 nan 0.000 0.442 38 Q N 0.112 119.980 119.800 0.113 0.000 2.084 38 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 38 Q C 2.223 178.326 176.000 0.171 0.000 0.978 38 Q CA 1.430 57.307 55.803 0.124 0.000 0.844 38 Q CB -0.186 28.603 28.738 0.085 0.000 0.898 38 Q HN 0.356 nan 8.270 nan 0.000 0.426 39 A N 1.113 124.021 122.820 0.147 0.000 1.933 39 A HA -0.118 4.204 4.320 0.002 0.000 0.218 39 A C 2.285 179.960 177.584 0.152 0.000 1.175 39 A CA 1.571 53.696 52.037 0.146 0.000 0.628 39 A CB -0.741 18.350 19.000 0.152 0.000 0.814 39 A HN 0.395 nan 8.150 nan 0.000 0.444 40 A N -0.138 122.779 122.820 0.162 0.000 1.898 40 A HA 0.200 4.522 4.320 0.002 0.000 0.216 40 A C 2.513 180.180 177.584 0.138 0.000 1.181 40 A CA 1.980 54.097 52.037 0.134 0.000 0.620 40 A CB -1.023 18.051 19.000 0.123 0.000 0.819 40 A HN 1.022 nan 8.150 nan 0.000 0.442 41 A N -0.033 122.886 122.820 0.165 0.000 1.877 41 A HA 0.139 4.460 4.320 0.002 0.000 0.216 41 A C 2.515 180.254 177.584 0.258 0.000 1.186 41 A CA 2.179 54.338 52.037 0.203 0.000 0.620 41 A CB -1.071 18.049 19.000 0.200 0.000 0.822 41 A HN 1.080 nan 8.150 nan 0.000 0.443 42 A N -0.516 122.445 122.820 0.235 0.000 1.933 42 A HA 0.099 4.420 4.320 0.002 0.000 0.218 42 A C 2.405 180.068 177.584 0.132 0.000 1.175 42 A CA 1.980 54.027 52.037 0.016 0.000 0.628 42 A CB -1.375 17.575 19.000 -0.084 0.000 0.814 42 A HN 0.746 nan 8.150 nan 0.000 0.444 43 G N -0.005 108.874 108.800 0.133 0.000 2.418 43 G HA2 -0.166 3.795 3.960 0.002 0.000 0.217 43 G HA3 -0.166 3.795 3.960 0.002 0.000 0.217 43 G C 1.504 176.476 174.900 0.119 0.000 1.158 43 G CA 1.149 46.323 45.100 0.122 0.000 0.771 43 G HN 0.492 nan 8.290 nan 0.000 0.545 44 I N -0.486 120.161 120.570 0.128 0.000 2.252 44 I HA -0.054 4.118 4.170 0.002 0.000 0.245 44 I C 2.370 178.563 176.117 0.127 0.000 1.102 44 I CA 0.685 62.050 61.300 0.108 0.000 1.385 44 I CB -0.279 37.784 38.000 0.106 0.000 1.064 44 I HN 0.134 nan 8.210 nan 0.000 0.414 45 F N 1.583 121.549 119.950 0.028 0.000 2.120 45 F HA -0.199 4.329 4.527 0.002 0.000 0.300 45 F C 1.870 177.648 175.800 -0.037 0.000 1.095 45 F CA 1.689 59.685 58.000 -0.007 0.000 1.249 45 F CB -0.138 38.858 39.000 -0.006 0.000 0.995 45 F HN -0.087 nan 8.300 nan 0.000 0.480 46 L N 0.595 121.860 121.223 0.070 0.000 2.629 46 L HA 0.052 4.393 4.340 0.002 0.000 0.230 46 L C 1.529 178.416 176.870 0.029 0.000 1.151 46 L CA 0.461 55.326 54.840 0.042 0.000 0.924 46 L CB -0.938 41.306 42.059 0.309 0.000 1.137 46 L HN 0.272 nan 8.230 nan 0.000 0.457 47 N N -0.702 117.996 118.700 -0.005 0.000 2.289 47 N HA -0.246 4.495 4.740 0.002 0.000 0.184 47 N C 1.423 176.935 175.510 0.004 0.000 1.016 47 N CA 1.336 54.389 53.050 0.006 0.000 0.872 47 N CB -0.162 38.312 38.487 -0.020 0.000 0.973 47 N HN 0.144 nan 8.380 nan 0.000 0.433 48 N N -0.687 118.010 118.700 -0.006 0.000 2.203 48 N HA 0.137 4.879 4.740 0.002 0.000 0.207 48 N C -1.203 174.366 175.510 0.098 0.000 1.130 48 N CA -0.268 52.851 53.050 0.114 0.000 0.861 48 N CB 0.581 39.101 38.487 0.056 0.000 1.005 48 N HN 0.003 nan 8.380 nan 0.000 0.507 49 V N 1.770 121.646 119.914 -0.064 0.000 2.508 49 V HA 0.128 4.249 4.120 0.002 0.000 0.281 49 V C 0.401 176.323 176.094 -0.288 0.000 1.041 49 V CA -0.288 61.835 62.300 -0.295 0.000 1.016 49 V CB 1.121 32.559 31.823 -0.641 0.000 0.984 49 V HN 0.120 nan 8.190 nan 0.000 0.478 50 K N 5.660 125.874 120.400 -0.310 0.000 2.180 50 K HA 0.322 4.643 4.320 0.002 0.000 0.250 50 K C -0.725 175.771 176.600 -0.174 0.000 1.135 50 K CA -0.095 56.050 56.287 -0.237 0.000 1.037 50 K CB 0.032 32.323 32.500 -0.347 0.000 1.624 50 K HN 0.396 nan 8.250 nan 0.000 0.382 51 F N 0.595 120.603 119.950 0.097 0.000 2.410 51 F HA -0.002 4.526 4.527 0.002 0.000 0.334 51 F C 2.088 177.935 175.800 0.078 0.000 1.134 51 F CA 0.008 58.078 58.000 0.117 0.000 1.227 51 F CB 0.795 39.879 39.000 0.140 0.000 1.194 51 F HN 0.413 nan 8.300 nan 0.000 0.571 52 T N -3.197 111.556 114.554 0.332 0.000 2.969 52 T HA 0.268 4.620 4.350 0.002 0.000 0.250 52 T C -0.086 174.550 174.700 -0.107 0.000 1.021 52 T CA 0.213 62.387 62.100 0.123 0.000 1.003 52 T CB -0.243 68.736 68.868 0.185 0.000 1.040 52 T HN 0.514 nan 8.240 nan 0.000 0.492 53 H N 0.320 119.467 119.070 0.129 0.000 2.930 53 H HA 0.788 5.345 4.556 0.003 0.000 0.371 53 H C -1.094 174.224 175.328 -0.015 0.000 1.169 53 H CA -0.506 55.557 56.048 0.024 0.000 1.157 53 H CB 2.041 31.883 29.762 0.134 0.000 1.789 53 H HN 0.416 nan 8.280 nan 0.000 0.547 54 A N 2.470 125.221 122.820 -0.115 0.000 2.381 54 A HA 0.697 5.018 4.320 0.002 0.000 0.299 54 A C -1.677 175.690 177.584 -0.362 0.000 1.049 54 A CA -0.517 51.434 52.037 -0.144 0.000 0.715 54 A CB 0.532 19.439 19.000 -0.154 0.000 1.222 54 A HN 0.457 nan 8.150 nan 0.000 0.428 55 F N 1.006 120.970 119.950 0.023 0.000 2.551 55 F HA 0.764 5.292 4.527 0.003 0.000 0.316 55 F C 0.580 176.326 175.800 -0.091 0.000 1.089 55 F CA -0.397 57.605 58.000 0.005 0.000 0.915 55 F CB 2.731 41.868 39.000 0.229 0.000 1.186 55 F HN 0.532 nan 8.300 nan 0.000 0.456 56 S N 1.076 116.784 115.700 0.012 0.000 2.546 56 S HA 0.485 4.956 4.470 0.002 0.000 0.274 56 S C -0.644 173.999 174.600 0.072 0.000 1.121 56 S CA -0.641 57.567 58.200 0.014 0.000 0.887 56 S CB 1.576 64.793 63.200 0.030 0.000 1.094 56 S HN 0.767 nan 8.310 nan 0.000 0.474 57 S N 1.607 117.324 115.700 0.029 0.000 2.554 57 S HA 0.001 4.473 4.470 0.002 0.000 0.290 57 S C 0.947 175.667 174.600 0.199 0.000 1.309 57 S CA 0.616 58.862 58.200 0.076 0.000 1.047 57 S CB 0.110 63.405 63.200 0.158 0.000 0.828 57 S HN 0.795 nan 8.310 nan 0.000 0.509 58 D N 3.523 124.017 120.400 0.155 0.000 2.349 58 D HA 0.046 4.688 4.640 0.002 0.000 0.224 58 D C 0.824 177.132 176.300 0.014 0.000 1.029 58 D CA 0.122 54.189 54.000 0.113 0.000 0.879 58 D CB -0.346 40.487 40.800 0.055 0.000 0.906 58 D HN 0.428 nan 8.370 nan 0.000 0.528 62 T N 0.259 114.748 114.554 -0.110 0.000 2.851 62 T HA 0.014 4.366 4.350 0.002 0.000 0.262 62 T C 1.826 176.571 174.700 0.076 0.000 1.043 62 T CA 1.310 63.388 62.100 -0.038 0.000 1.140 62 T CB -0.016 68.777 68.868 -0.125 0.000 0.872 62 T HN 0.292 nan 8.240 nan 0.000 0.446 63 K N 1.198 121.664 120.400 0.110 0.000 2.032 63 K HA -0.164 4.158 4.320 0.002 0.000 0.209 63 K C 2.582 179.292 176.600 0.183 0.000 1.048 63 K CA 1.456 57.868 56.287 0.207 0.000 0.927 63 K CB -0.207 32.345 32.500 0.086 0.000 0.712 63 K HN 0.434 nan 8.250 nan 0.000 0.441 64 Q N 0.166 120.039 119.800 0.122 0.000 2.124 64 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 64 Q C 0.599 176.720 176.000 0.202 0.000 0.977 64 Q CA 1.180 57.090 55.803 0.179 0.000 0.850 64 Q CB -0.090 28.711 28.738 0.105 0.000 0.901 64 Q HN 0.337 nan 8.270 nan 0.000 0.429 68 G N 1.553 110.431 108.800 0.129 0.000 2.440 68 G HA2 -0.194 3.768 3.960 0.002 0.000 0.218 68 G HA3 -0.194 3.768 3.960 0.002 0.000 0.218 68 G C 1.460 176.381 174.900 0.036 0.000 1.154 68 G CA 1.401 46.557 45.100 0.094 0.000 0.767 68 G HN 0.422 nan 8.290 nan 0.000 0.552 69 I N 0.091 120.695 120.570 0.057 0.000 2.193 69 I HA -0.048 4.123 4.170 0.002 0.000 0.240 69 I C 2.674 178.818 176.117 0.045 0.000 1.084 69 I CA 0.642 61.984 61.300 0.070 0.000 1.365 69 I CB -0.173 37.878 38.000 0.085 0.000 1.064 69 I HN 0.100 nan 8.210 nan 0.000 0.410 70 L N 0.689 121.918 121.223 0.010 0.000 2.141 70 L HA -0.178 4.163 4.340 0.002 0.000 0.209 70 L C 2.598 179.437 176.870 -0.052 0.000 1.094 70 L CA 1.271 56.117 54.840 0.010 0.000 0.763 70 L CB -0.755 41.316 42.059 0.020 0.000 0.908 70 L HN 0.398 nan 8.230 nan 0.000 0.437 71 E N 0.860 120.955 120.200 -0.176 0.000 2.265 71 E HA -0.237 4.115 4.350 0.002 0.000 0.196 71 E C 1.723 178.275 176.600 -0.080 0.000 0.996 71 E CA 1.019 57.306 56.400 -0.188 0.000 0.832 71 E CB -0.084 29.396 29.700 -0.367 0.000 0.756 71 E HN 0.478 nan 8.360 nan 0.000 0.491 72 R N 0.811 121.286 120.500 -0.041 0.000 2.393 72 R HA 0.192 4.534 4.340 0.002 0.000 0.244 72 R C 0.274 176.570 176.300 -0.006 0.000 0.920 72 R CA -0.067 56.025 56.100 -0.013 0.000 1.076 72 R CB 0.739 31.048 30.300 0.015 0.000 1.119 72 R HN -0.041 nan 8.270 nan 0.000 0.524 73 S N 0.593 116.296 115.700 0.005 0.000 2.545 73 S HA 0.131 4.603 4.470 0.002 0.000 0.275 73 S C 0.980 175.536 174.600 -0.073 0.000 1.299 73 S CA -0.496 57.716 58.200 0.020 0.000 1.048 73 S CB 1.070 64.332 63.200 0.103 0.000 0.938 73 S HN 0.142 nan 8.310 nan 0.000 0.496 74 K N 3.057 123.347 120.400 -0.182 0.000 2.057 74 K HA -0.040 4.281 4.320 0.002 0.000 0.206 74 K C 0.803 177.050 176.600 -0.589 0.000 1.050 74 K CA 1.592 57.595 56.287 -0.473 0.000 0.935 74 K CB -0.136 31.908 32.500 -0.759 0.000 0.715 74 K HN 0.685 nan 8.250 nan 0.000 0.439 75 F N -1.054 118.900 119.950 0.006 0.000 2.678 75 F HA 0.081 4.610 4.527 0.002 0.000 0.291 75 F C 1.545 177.362 175.800 0.029 0.000 1.123 75 F CA -0.112 57.894 58.000 0.010 0.000 1.395 75 F CB 0.305 39.303 39.000 -0.003 0.000 1.121 75 F HN -0.074 nan 8.300 nan 0.000 0.592 76 C N -0.204 119.215 119.300 0.198 0.000 3.000 76 C HA 0.174 4.635 4.460 0.002 0.000 0.286 76 C C 2.246 177.294 174.990 0.096 0.000 1.343 76 C CA -0.883 58.234 59.018 0.165 0.000 1.742 76 C CB -0.986 26.899 27.740 0.242 0.000 2.200 76 C HN 0.346 nan 8.230 nan 0.000 0.621 77 K N 1.422 121.855 120.400 0.055 0.000 2.107 77 K HA -0.178 4.143 4.320 0.002 0.000 0.211 77 K C 0.385 177.006 176.600 0.035 0.000 1.049 77 K CA 1.582 57.884 56.287 0.025 0.000 0.927 77 K CB 0.030 32.530 32.500 -0.000 0.000 0.714 77 K HN 0.518 nan 8.250 nan 0.000 0.452 81 V N 4.451 124.279 119.914 -0.143 0.000 2.498 81 V HA 0.429 4.550 4.120 0.002 0.000 0.279 81 V C 0.256 176.068 176.094 -0.469 0.000 1.048 81 V CA -0.600 61.494 62.300 -0.344 0.000 0.967 81 V CB 1.150 32.738 31.823 -0.391 0.000 0.988 81 V HN 0.594 nan 8.190 nan 0.000 0.473 82 K N 4.240 124.313 120.400 -0.544 0.000 2.211 82 K HA 0.438 4.759 4.320 0.002 0.000 0.275 82 K C -1.184 175.208 176.600 -0.346 0.000 1.024 82 K CA -0.349 55.730 56.287 -0.346 0.000 0.887 82 K CB 1.425 33.763 32.500 -0.270 0.000 1.084 82 K HN 0.531 nan 8.250 nan 0.000 0.463 83 Y N 0.875 121.231 120.300 0.094 0.000 2.328 83 Y HA 0.207 4.758 4.550 0.002 0.000 0.337 83 Y C 0.352 176.312 175.900 0.100 0.000 1.008 83 Y CA -0.425 57.727 58.100 0.088 0.000 1.129 83 Y CB 1.319 39.803 38.460 0.042 0.000 1.185 83 Y HN 0.430 nan 8.280 nan 0.000 0.476 84 D N 1.076 121.592 120.400 0.193 0.000 2.686 84 D HA 0.110 4.751 4.640 0.002 0.000 0.249 84 D C 0.597 176.903 176.300 0.010 0.000 1.260 84 D CA -0.124 53.941 54.000 0.110 0.000 0.910 84 D CB 1.779 42.687 40.800 0.180 0.000 1.323 84 D HN 0.589 nan 8.370 nan 0.000 0.561 85 S N 3.583 119.280 115.700 -0.004 0.000 2.442 85 S HA -0.154 4.318 4.470 0.002 0.000 0.236 85 S C 1.568 176.104 174.600 -0.107 0.000 1.007 85 S CA 0.569 58.739 58.200 -0.049 0.000 0.965 85 S CB -0.071 63.106 63.200 -0.037 0.000 0.773 85 S HN 0.509 nan 8.310 nan 0.000 0.504 86 R N 0.710 121.158 120.500 -0.086 0.000 2.193 86 R HA 0.151 4.493 4.340 0.002 0.000 0.229 86 R C 1.611 177.712 176.300 -0.331 0.000 1.110 86 R CA 1.127 57.178 56.100 -0.082 0.000 0.988 86 R CB -0.545 29.802 30.300 0.079 0.000 0.871 86 R HN 0.455 nan 8.270 nan 0.000 0.458 87 L N 0.346 121.272 121.223 -0.495 0.000 2.591 87 L HA 0.073 4.415 4.340 0.002 0.000 0.228 87 L C 0.708 177.132 176.870 -0.742 0.000 1.133 87 L CA 0.011 54.318 54.840 -0.889 0.000 0.880 87 L CB -0.130 41.585 42.059 -0.574 0.000 1.033 87 L HN 0.050 nan 8.230 nan 0.000 0.450 88 R N 0.817 121.037 120.500 -0.466 0.000 2.784 88 R HA 0.034 4.375 4.340 0.002 0.000 0.266 88 R C 0.423 176.439 176.300 -0.474 0.000 1.044 88 R CA -0.306 55.583 56.100 -0.353 0.000 1.151 88 R CB 0.474 30.622 30.300 -0.253 0.000 1.037 88 R HN -0.079 nan 8.270 nan 0.000 0.478 89 E N 1.745 121.469 120.200 -0.793 0.000 2.408 89 E HA -0.062 4.289 4.350 0.002 0.000 0.259 89 E C -0.370 176.083 176.600 -0.245 0.000 1.110 89 E CA -0.036 56.080 56.400 -0.473 0.000 0.929 89 E CB 0.523 29.914 29.700 -0.515 0.000 0.971 89 E HN 0.320 nan 8.360 nan 0.000 0.438 90 R N 2.443 122.847 120.500 -0.160 0.000 2.566 90 R HA -0.057 4.284 4.340 0.002 0.000 0.273 90 R C -0.308 175.700 176.300 -0.487 0.000 0.981 90 R CA 0.390 56.301 56.100 -0.316 0.000 1.091 90 R CB 0.330 30.387 30.300 -0.405 0.000 0.924 90 R HN 0.409 nan 8.270 nan 0.000 0.411 91 K N 3.535 123.684 120.400 -0.418 0.000 2.350 91 K HA -0.002 4.319 4.320 0.002 0.000 0.279 91 K C -0.474 175.807 176.600 -0.531 0.000 1.027 91 K CA 0.166 56.247 56.287 -0.342 0.000 0.969 91 K CB 0.609 32.980 32.500 -0.214 0.000 0.954 91 K HN 0.582 nan 8.250 nan 0.000 0.474 92 Y N 0.929 121.181 120.300 -0.080 0.000 2.557 92 Y HA 0.127 4.678 4.550 0.002 0.000 0.247 92 Y C 1.326 177.182 175.900 -0.073 0.000 1.164 92 Y CA 0.211 58.265 58.100 -0.075 0.000 1.218 92 Y CB 0.644 39.070 38.460 -0.056 0.000 1.210 92 Y HN 1.080 nan 8.280 nan 0.000 0.529 93 G N 1.166 109.975 108.800 0.015 0.000 2.651 93 G HA2 -0.435 3.526 3.960 0.002 0.000 0.315 93 G HA3 -0.435 3.526 3.960 0.002 0.000 0.315 93 G C 1.291 176.198 174.900 0.011 0.000 1.258 93 G CA 1.606 46.700 45.100 -0.009 0.000 1.002 93 G HN 0.625 nan 8.290 nan 0.000 0.551 94 V N -0.159 119.760 119.914 0.008 0.000 3.078 94 V HA 0.101 4.222 4.120 0.002 0.000 0.265 94 V C 2.653 178.756 176.094 0.015 0.000 1.122 94 V CA 2.708 65.014 62.300 0.009 0.000 1.141 94 V CB -0.767 31.064 31.823 0.013 0.000 0.735 94 V HN 1.885 nan 8.190 nan 0.000 0.498 95 V N -2.568 117.368 119.914 0.037 0.000 3.647 95 V HA 0.319 4.441 4.120 0.002 0.000 0.279 95 V C 0.841 176.922 176.094 -0.022 0.000 1.314 95 V CA -0.312 61.999 62.300 0.019 0.000 1.125 95 V CB -0.839 31.012 31.823 0.046 0.000 0.907 95 V HN 0.487 nan 8.190 nan 0.000 0.434 96 E N 2.190 122.387 120.200 -0.005 0.000 2.480 96 E HA 0.271 4.622 4.350 0.002 0.000 0.258 96 E C 1.360 177.881 176.600 -0.131 0.000 0.984 96 E CA 1.209 57.578 56.400 -0.052 0.000 0.930 96 E CB 0.646 30.330 29.700 -0.026 0.000 0.936 96 E HN 0.781 nan 8.360 nan 0.000 0.466 97 G N 2.968 111.630 108.800 -0.231 0.000 2.159 97 G HA2 -0.237 3.724 3.960 0.002 0.000 0.256 97 G HA3 -0.237 3.724 3.960 0.002 0.000 0.256 97 G C 0.206 174.966 174.900 -0.233 0.000 0.977 97 G CA 0.171 45.065 45.100 -0.342 0.000 0.652 97 G HN 0.358 nan 8.290 nan 0.000 0.531 98 K N 0.342 120.647 120.400 -0.158 0.000 2.139 98 K HA 0.775 5.097 4.320 0.002 0.000 0.243 98 K C 0.696 177.238 176.600 -0.098 0.000 0.983 98 K CA -0.061 56.165 56.287 -0.102 0.000 0.890 98 K CB 1.413 33.876 32.500 -0.062 0.000 1.090 98 K HN 0.682 nan 8.250 nan 0.000 0.445 99 A N 1.569 124.352 122.820 -0.061 0.000 2.498 99 A HA -0.010 4.311 4.320 0.002 0.000 0.239 99 A C 1.409 178.960 177.584 -0.055 0.000 1.068 99 A CA -0.198 51.812 52.037 -0.046 0.000 0.766 99 A CB -0.068 18.918 19.000 -0.024 0.000 1.003 99 A HN 0.774 nan 8.150 nan 0.000 0.497 100 L N 3.458 124.647 121.223 -0.058 0.000 2.064 100 L HA -0.276 4.066 4.340 0.002 0.000 0.216 100 L C 2.671 179.520 176.870 -0.036 0.000 1.077 100 L CA 3.245 58.049 54.840 -0.059 0.000 0.766 100 L CB -0.760 41.270 42.059 -0.048 0.000 0.890 100 L HN 0.930 nan 8.230 nan 0.000 0.435 101 S N -1.656 114.028 115.700 -0.027 0.000 2.400 101 S HA -0.223 4.248 4.470 0.002 0.000 0.232 101 S C 1.804 176.391 174.600 -0.023 0.000 1.025 101 S CA 1.317 59.504 58.200 -0.022 0.000 0.993 101 S CB -0.739 62.450 63.200 -0.018 0.000 0.808 101 S HN 0.684 nan 8.310 nan 0.000 0.478 102 E N 0.564 120.752 120.200 -0.021 0.000 2.106 102 E HA -0.056 4.295 4.350 0.002 0.000 0.192 102 E C 2.016 178.616 176.600 0.001 0.000 0.984 102 E CA 1.071 57.462 56.400 -0.014 0.000 0.806 102 E CB -0.276 29.416 29.700 -0.014 0.000 0.750 102 E HN 0.492 nan 8.360 nan 0.000 0.458 103 L N 1.465 122.695 121.223 0.011 0.000 2.056 103 L HA -0.139 4.202 4.340 0.002 0.000 0.207 103 L C 2.172 179.061 176.870 0.032 0.000 1.078 103 L CA 1.637 56.520 54.840 0.073 0.000 0.749 103 L CB -0.202 41.894 42.059 0.061 0.000 0.901 103 L HN -0.085 nan 8.230 nan 0.000 0.433 104 R N 0.313 120.807 120.500 -0.009 0.000 2.081 104 R HA 0.009 4.350 4.340 0.002 0.000 0.235 104 R C 1.298 177.538 176.300 -0.101 0.000 1.131 104 R CA 0.773 56.846 56.100 -0.045 0.000 0.960 104 R CB -0.825 29.458 30.300 -0.029 0.000 0.856 104 R HN 0.502 nan 8.270 nan 0.000 0.436 108 K N 1.767 121.981 120.400 -0.311 0.000 2.077 108 K HA -0.103 4.218 4.320 0.002 0.000 0.213 108 K C 1.858 178.358 176.600 -0.166 0.000 1.051 108 K CA 3.023 59.202 56.287 -0.180 0.000 0.929 108 K CB -0.733 31.695 32.500 -0.121 0.000 0.715 108 K HN 0.821 nan 8.250 nan 0.000 0.451 109 A N 0.172 122.882 122.820 -0.184 0.000 1.972 109 A HA 0.021 4.342 4.320 0.002 0.000 0.219 109 A C 2.239 179.750 177.584 -0.121 0.000 1.169 109 A CA 1.890 53.850 52.037 -0.129 0.000 0.635 109 A CB -0.868 18.067 19.000 -0.108 0.000 0.810 109 A HN 0.490 nan 8.150 nan 0.000 0.446 110 A N -1.438 121.264 122.820 -0.197 0.000 2.238 110 A HA 0.260 4.582 4.320 0.002 0.000 0.208 110 A C 1.077 178.624 177.584 -0.062 0.000 1.177 110 A CA 0.441 52.415 52.037 -0.105 0.000 0.804 110 A CB -0.388 18.562 19.000 -0.084 0.000 0.823 110 A HN 0.492 nan 8.150 nan 0.000 0.482 111 R N -0.681 119.767 120.500 -0.087 0.000 3.422 111 R HA -0.161 4.181 4.340 0.002 0.000 0.267 111 R C -0.862 175.420 176.300 -0.031 0.000 1.074 111 R CA 1.283 57.353 56.100 -0.050 0.000 0.718 111 R CB -2.077 28.210 30.300 -0.022 0.000 1.157 111 R HN 0.779 nan 8.270 nan 0.000 0.440 112 E N -0.132 120.030 120.200 -0.064 0.000 2.423 112 E HA 0.443 4.794 4.350 0.002 0.000 0.269 112 E C -0.691 175.891 176.600 -0.030 0.000 0.948 112 E CA -1.020 55.380 56.400 0.001 0.000 0.802 112 E CB 1.716 31.494 29.700 0.129 0.000 1.339 112 E HN 0.133 nan 8.360 nan 0.000 0.445 113 E N 0.193 120.419 120.200 0.043 0.000 2.256 113 E HA 0.393 4.744 4.350 0.002 0.000 0.267 113 E C -1.047 175.620 176.600 0.112 0.000 0.892 113 E CA -0.792 55.632 56.400 0.039 0.000 0.775 113 E CB 1.847 31.567 29.700 0.033 0.000 1.207 113 E HN 0.331 nan 8.360 nan 0.000 0.420 114 C N 2.512 121.871 119.300 0.099 0.000 2.605 114 C HA 0.200 4.662 4.460 0.002 0.000 0.404 114 C C -0.532 174.513 174.990 0.092 0.000 1.284 114 C CA -0.819 58.280 59.018 0.135 0.000 2.199 114 C CB -0.279 27.530 27.740 0.116 0.000 2.647 114 C HN 0.747 nan 8.230 nan 0.000 0.604 115 P HA 0.036 nan 4.420 nan 0.000 0.249 115 P C 1.200 178.563 177.300 0.106 0.000 1.229 115 P CA 0.534 63.703 63.100 0.116 0.000 0.788 115 P CB 0.079 31.832 31.700 0.089 0.000 1.072 116 V N 0.264 120.238 119.914 0.099 0.000 2.343 116 V HA -0.168 3.953 4.120 0.002 0.000 0.247 116 V C 1.458 177.609 176.094 0.096 0.000 1.051 116 V CA 0.898 63.245 62.300 0.077 0.000 1.036 116 V CB -1.125 30.741 31.823 0.071 0.000 0.654 116 V HN 0.107 nan 8.190 nan 0.000 0.451 117 F N 1.818 121.781 119.950 0.021 0.000 2.608 117 F HA 0.144 4.671 4.527 0.001 0.000 0.380 117 F C 0.422 176.240 175.800 0.030 0.000 1.083 117 F CA 0.402 58.415 58.000 0.021 0.000 1.266 117 F CB 0.224 39.238 39.000 0.024 0.000 1.076 117 F HN -0.073 nan 8.300 nan 0.000 0.574 118 T N 8.552 122.550 114.554 -0.925 0.000 2.791 118 T HA 0.346 4.698 4.350 0.002 0.000 0.288 118 T C -2.437 171.625 174.700 -1.064 0.000 0.999 118 T CA -1.117 60.522 62.100 -0.768 0.000 0.952 118 T CB 1.235 69.875 68.868 -0.380 0.000 0.938 118 T HN 0.393 nan 8.240 nan 0.000 0.444 119 P HA 0.325 nan 4.420 nan 0.000 0.274 119 P C -2.811 174.374 177.300 -0.192 0.000 1.246 119 P CA -1.917 60.961 63.100 -0.370 0.000 0.795 119 P CB -0.561 31.116 31.700 -0.039 0.000 1.006 120 P HA 0.040 nan 4.420 nan 0.000 0.262 120 P C 1.038 178.305 177.300 -0.055 0.000 1.182 120 P CA 1.549 64.619 63.100 -0.050 0.000 0.761 120 P CB -0.346 31.350 31.700 -0.006 0.000 0.795 121 G N 1.905 110.665 108.800 -0.066 0.000 2.179 121 G HA2 -0.162 3.799 3.960 0.002 0.000 0.260 121 G HA3 -0.162 3.799 3.960 0.002 0.000 0.260 121 G C 0.588 175.433 174.900 -0.093 0.000 0.977 121 G CA -0.138 44.923 45.100 -0.065 0.000 0.641 121 G HN 0.899 nan 8.290 nan 0.000 0.533 122 G N -0.600 108.125 108.800 -0.126 0.000 2.502 122 G HA2 0.606 4.567 3.960 0.002 0.000 0.305 122 G HA3 0.606 4.567 3.960 0.002 0.000 0.305 122 G C -0.336 174.444 174.900 -0.200 0.000 1.190 122 G CA -0.367 44.623 45.100 -0.185 0.000 0.933 122 G HN 0.380 nan 8.290 nan 0.000 0.503 123 E N -0.281 119.769 120.200 -0.249 0.000 2.242 123 E HA 0.367 4.719 4.350 0.002 0.000 0.275 123 E C 0.442 176.919 176.600 -0.205 0.000 1.002 123 E CA -0.437 55.841 56.400 -0.204 0.000 0.841 123 E CB 1.328 30.908 29.700 -0.200 0.000 1.109 123 E HN 0.593 nan 8.360 nan 0.000 0.394 124 T N -0.453 114.010 114.554 -0.153 0.000 2.860 124 T HA 0.123 4.474 4.350 0.002 0.000 0.299 124 T C 1.438 176.069 174.700 -0.115 0.000 1.045 124 T CA -0.522 61.501 62.100 -0.127 0.000 1.071 124 T CB 0.497 69.308 68.868 -0.095 0.000 0.985 124 T HN 0.414 nan 8.240 nan 0.000 0.537 125 L N 0.300 121.470 121.223 -0.089 0.000 2.079 125 L HA -0.109 4.232 4.340 0.002 0.000 0.210 125 L C 2.432 179.250 176.870 -0.086 0.000 1.081 125 L CA 1.472 56.264 54.840 -0.081 0.000 0.752 125 L CB -0.558 41.470 42.059 -0.052 0.000 0.896 125 L HN 0.695 nan 8.230 nan 0.000 0.433 126 D N -0.558 119.798 120.400 -0.073 0.000 2.183 126 D HA -0.151 4.491 4.640 0.002 0.000 0.203 126 D C 2.319 178.571 176.300 -0.081 0.000 0.969 126 D CA 0.867 54.825 54.000 -0.071 0.000 0.842 126 D CB -0.010 40.759 40.800 -0.051 0.000 0.957 126 D HN 0.387 nan 8.370 nan 0.000 0.484 127 Q N 0.112 119.863 119.800 -0.081 0.000 2.084 127 Q HA -0.091 4.251 4.340 0.002 0.000 0.202 127 Q C 2.334 178.287 176.000 -0.078 0.000 0.978 127 Q CA 0.827 56.583 55.803 -0.078 0.000 0.844 127 Q CB 0.142 28.829 28.738 -0.084 0.000 0.898 127 Q HN 0.142 nan 8.270 nan 0.000 0.426 128 V N 1.240 121.098 119.914 -0.093 0.000 2.261 128 V HA -0.215 3.907 4.120 0.002 0.000 0.246 128 V C 1.524 177.531 176.094 -0.146 0.000 1.047 128 V CA 1.391 63.643 62.300 -0.081 0.000 1.015 128 V CB -0.556 31.207 31.823 -0.099 0.000 0.642 128 V HN 0.308 nan 8.190 nan 0.000 0.446 132 G N 1.748 110.522 108.800 -0.044 0.000 2.394 132 G HA2 -0.128 3.833 3.960 0.002 0.000 0.214 132 G HA3 -0.128 3.833 3.960 0.002 0.000 0.214 132 G C 1.365 176.233 174.900 -0.053 0.000 1.176 132 G CA 0.769 45.757 45.100 -0.187 0.000 0.786 132 G HN 0.060 nan 8.290 nan 0.000 0.533 133 I N 0.949 121.356 120.570 -0.272 0.000 2.163 133 I HA -0.179 3.992 4.170 0.002 0.000 0.243 133 I C 2.517 178.653 176.117 0.032 0.000 1.085 133 I CA 1.499 62.607 61.300 -0.320 0.000 1.347 133 I CB -0.218 37.473 38.000 -0.515 0.000 1.044 133 I HN 0.127 nan 8.210 nan 0.000 0.408 134 D N 0.972 121.404 120.400 0.052 0.000 2.092 134 D HA -0.272 4.369 4.640 0.002 0.000 0.193 134 D C 2.101 178.512 176.300 0.185 0.000 0.994 134 D CA 1.582 55.644 54.000 0.102 0.000 0.828 134 D CB -0.250 40.597 40.800 0.078 0.000 0.963 134 D HN 0.269 nan 8.370 nan 0.000 0.450 135 F N 0.115 120.148 119.950 0.137 0.000 2.102 135 F HA -0.151 4.377 4.527 0.002 0.000 0.298 135 F C 2.150 178.125 175.800 0.291 0.000 1.105 135 F CA 1.357 59.475 58.000 0.196 0.000 1.239 135 F CB -0.728 38.391 39.000 0.199 0.000 0.991 135 F HN -0.021 nan 8.300 nan 0.000 0.474 136 F N 1.530 121.586 119.950 0.177 0.000 2.102 136 F HA -0.160 4.368 4.527 0.002 0.000 0.298 136 F C 2.313 178.149 175.800 0.060 0.000 1.105 136 F CA 2.146 60.240 58.000 0.157 0.000 1.239 136 F CB -0.739 38.477 39.000 0.360 0.000 0.991 136 F HN 0.078 nan 8.300 nan 0.000 0.474 137 E N -0.490 119.750 120.200 0.067 0.000 2.077 137 E HA -0.262 4.089 4.350 0.002 0.000 0.193 137 E C 2.166 178.669 176.600 -0.162 0.000 0.989 137 E CA 1.539 57.910 56.400 -0.048 0.000 0.800 137 E CB -0.687 29.062 29.700 0.082 0.000 0.746 137 E HN 0.524 nan 8.360 nan 0.000 0.452 138 F N 1.987 121.781 119.950 -0.260 0.000 2.065 138 F HA -0.279 4.249 4.527 0.002 0.000 0.298 138 F C 2.163 177.675 175.800 -0.479 0.000 1.112 138 F CA 1.389 59.191 58.000 -0.331 0.000 1.212 138 F CB -0.452 38.345 39.000 -0.338 0.000 0.975 138 F HN -0.001 nan 8.300 nan 0.000 0.476 139 L N 0.455 121.089 121.223 -0.981 0.000 2.012 139 L HA -0.209 4.132 4.340 0.002 0.000 0.210 139 L C 2.492 178.851 176.870 -0.852 0.000 1.073 139 L CA 1.975 56.166 54.840 -1.081 0.000 0.748 139 L CB -1.341 40.215 42.059 -0.839 0.000 0.891 139 L HN 0.441 nan 8.230 nan 0.000 0.431 140 C N -0.697 118.207 119.300 -0.659 0.000 2.413 140 C HA -0.175 4.286 4.460 0.002 0.000 0.277 140 C C 2.780 177.404 174.990 -0.609 0.000 1.228 140 C CA 0.732 59.457 59.018 -0.489 0.000 1.731 140 C CB -0.973 26.609 27.740 -0.263 0.000 2.042 140 C HN 0.599 nan 8.230 nan 0.000 0.468 141 Q N 0.161 119.648 119.800 -0.521 0.000 2.096 141 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 141 Q C 2.165 177.859 176.000 -0.510 0.000 0.982 141 Q CA 1.265 56.796 55.803 -0.453 0.000 0.850 141 Q CB -0.887 27.693 28.738 -0.264 0.000 0.901 141 Q HN 0.708 nan 8.270 nan 0.000 0.422 142 L N 0.557 121.400 121.223 -0.632 0.000 1.989 142 L HA -0.201 4.140 4.340 0.002 0.000 0.211 142 L C 2.064 178.627 176.870 -0.512 0.000 1.071 142 L CA 1.540 56.034 54.840 -0.577 0.000 0.749 142 L CB -0.554 41.027 42.059 -0.798 0.000 0.890 142 L HN 0.116 nan 8.230 nan 0.000 0.431 143 I N -0.642 119.517 120.570 -0.684 0.000 2.252 143 I HA -0.267 3.904 4.170 0.002 0.000 0.245 143 I C 2.556 178.330 176.117 -0.570 0.000 1.102 143 I CA 1.404 62.296 61.300 -0.680 0.000 1.385 143 I CB -1.249 36.096 38.000 -1.092 0.000 1.064 143 I HN 0.324 nan 8.210 nan 0.000 0.414 144 L N 0.282 121.061 121.223 -0.740 0.000 2.017 144 L HA -0.219 4.122 4.340 0.002 0.000 0.208 144 L C 2.567 178.961 176.870 -0.792 0.000 1.073 144 L CA 1.460 55.693 54.840 -1.011 0.000 0.745 144 L CB -0.554 40.480 42.059 -1.707 0.000 0.894 144 L HN 0.186 nan 8.230 nan 0.000 0.432 145 K N -0.100 119.987 120.400 -0.522 0.000 2.057 145 K HA -0.173 4.148 4.320 0.002 0.000 0.207 145 K C 2.015 178.562 176.600 -0.087 0.000 1.049 145 K CA 1.340 57.552 56.287 -0.125 0.000 0.931 145 K CB -0.070 32.391 32.500 -0.066 0.000 0.714 145 K HN 0.356 nan 8.250 nan 0.000 0.440 146 E N 0.507 120.619 120.200 -0.147 0.000 2.077 146 E HA -0.176 4.175 4.350 0.002 0.000 0.193 146 E C 2.088 178.650 176.600 -0.063 0.000 0.989 146 E CA 0.995 57.349 56.400 -0.077 0.000 0.800 146 E CB -0.110 29.558 29.700 -0.052 0.000 0.746 146 E HN 0.318 nan 8.360 nan 0.000 0.452 147 A N 1.527 124.278 122.820 -0.116 0.000 1.940 147 A HA -0.269 4.052 4.320 0.002 0.000 0.219 147 A C 1.876 179.453 177.584 -0.012 0.000 1.176 147 A CA 2.027 54.020 52.037 -0.073 0.000 0.631 147 A CB -0.532 18.396 19.000 -0.121 0.000 0.814 147 A HN 0.217 nan 8.150 nan 0.000 0.446 148 D N -1.084 119.327 120.400 0.019 0.000 2.117 148 D HA -0.135 4.506 4.640 0.002 0.000 0.198 148 D C 1.958 178.300 176.300 0.070 0.000 0.982 148 D CA 1.246 55.316 54.000 0.117 0.000 0.828 148 D CB -0.053 40.913 40.800 0.275 0.000 0.967 148 D HN 0.307 nan 8.370 nan 0.000 0.464 149 Q N -0.001 119.825 119.800 0.044 0.000 2.436 149 Q HA 0.005 4.346 4.340 0.002 0.000 0.209 149 Q C 0.325 176.337 176.000 0.019 0.000 0.965 149 Q CA 0.734 56.555 55.803 0.030 0.000 0.910 149 Q CB 0.170 28.920 28.738 0.021 0.000 0.980 149 Q HN 0.405 nan 8.270 nan 0.000 0.491 161 C N 2.222 121.493 119.300 -0.048 0.000 2.398 161 C HA 0.044 4.506 4.460 0.002 0.000 0.276 161 C C 2.516 177.449 174.990 -0.096 0.000 1.222 161 C CA 0.528 59.496 59.018 -0.084 0.000 1.746 161 C CB -1.655 26.024 27.740 -0.102 0.000 2.039 161 C HN 0.352 nan 8.230 nan 0.000 0.470 162 L N 0.803 121.988 121.223 -0.063 0.000 2.056 162 L HA -0.095 4.246 4.340 0.002 0.000 0.207 162 L C 3.002 179.851 176.870 -0.034 0.000 1.078 162 L CA 2.182 56.992 54.840 -0.051 0.000 0.749 162 L CB -0.900 41.162 42.059 0.005 0.000 0.901 162 L HN 0.460 nan 8.230 nan 0.000 0.433 163 E N 0.240 120.432 120.200 -0.014 0.000 2.072 163 E HA -0.210 4.141 4.350 0.002 0.000 0.191 163 E C 2.157 178.750 176.600 -0.012 0.000 0.985 163 E CA 1.893 58.293 56.400 -0.000 0.000 0.801 163 E CB 0.087 29.789 29.700 0.004 0.000 0.750 163 E HN 0.523 nan 8.360 nan 0.000 0.452 164 T N -1.005 113.530 114.554 -0.031 0.000 2.720 164 T HA -0.231 4.120 4.350 0.002 0.000 0.268 164 T C 2.134 176.804 174.700 -0.051 0.000 1.037 164 T CA 1.891 63.969 62.100 -0.037 0.000 1.144 164 T CB -0.759 68.082 68.868 -0.044 0.000 0.864 164 T HN 0.222 nan 8.240 nan 0.000 0.444 165 S N 1.961 117.614 115.700 -0.078 0.000 2.383 165 S HA 0.042 4.513 4.470 0.002 0.000 0.227 165 S C 2.144 176.690 174.600 -0.090 0.000 1.026 165 S CA 0.926 59.063 58.200 -0.105 0.000 0.981 165 S CB -0.965 62.142 63.200 -0.156 0.000 0.818 165 S HN 0.538 nan 8.310 nan 0.000 0.472 166 L N 1.431 122.638 121.223 -0.026 0.000 2.056 166 L HA 0.012 4.353 4.340 0.002 0.000 0.207 166 L C 3.179 180.119 176.870 0.117 0.000 1.078 166 L CA 1.202 56.114 54.840 0.119 0.000 0.749 166 L CB -0.807 41.354 42.059 0.169 0.000 0.901 166 L HN 0.472 nan 8.230 nan 0.000 0.433 167 A N -0.467 122.382 122.820 0.049 0.000 2.070 167 A HA -0.200 4.121 4.320 0.002 0.000 0.220 167 A C 2.120 179.697 177.584 -0.012 0.000 1.159 167 A CA 1.308 53.367 52.037 0.036 0.000 0.656 167 A CB -0.411 18.597 19.000 0.014 0.000 0.800 167 A HN 0.448 nan 8.150 nan 0.000 0.453 168 E N -0.591 119.571 120.200 -0.063 0.000 2.160 168 E HA -0.171 4.180 4.350 0.002 0.000 0.195 168 E C 1.660 178.154 176.600 -0.176 0.000 0.991 168 E CA 1.648 57.981 56.400 -0.112 0.000 0.810 168 E CB -0.169 29.446 29.700 -0.141 0.000 0.742 168 E HN 0.951 nan 8.360 nan 0.000 0.466 169 I N -4.629 115.778 120.570 -0.271 0.000 4.730 169 I HA 0.227 4.399 4.170 0.002 0.000 0.332 169 I C -0.139 175.754 176.117 -0.375 0.000 1.299 169 I CA -0.370 60.651 61.300 -0.466 0.000 1.294 169 I CB 0.632 38.018 38.000 -1.024 0.000 1.317 169 I HN -0.238 nan 8.210 nan 0.000 0.457 170 F N 3.655 123.617 119.950 0.019 0.000 2.492 170 F HA 0.558 5.087 4.527 0.003 0.000 0.327 170 F C -2.127 173.683 175.800 0.017 0.000 1.079 170 F CA -2.871 55.161 58.000 0.053 0.000 0.967 170 F CB 0.805 39.828 39.000 0.038 0.000 1.169 170 F HN -0.197 nan 8.300 nan 0.000 0.472 171 P HA 0.103 nan 4.420 nan 0.000 0.232 171 P C -0.238 177.099 177.300 0.062 0.000 1.738 171 P CA 0.483 63.647 63.100 0.106 0.000 0.948 171 P CB -0.205 31.542 31.700 0.078 0.000 1.943 187 P HA 0.282 nan 4.420 nan 0.000 0.268 187 P C 0.050 177.365 177.300 0.026 0.000 1.204 187 P CA 0.278 63.394 63.100 0.027 0.000 0.768 187 P CB 0.370 32.093 31.700 0.038 0.000 0.842 188 G N 2.389 111.203 108.800 0.024 0.000 2.554 188 G HA2 0.175 4.136 3.960 0.002 0.000 0.238 188 G HA3 0.175 4.136 3.960 0.002 0.000 0.238 188 G C -0.130 174.794 174.900 0.039 0.000 1.259 188 G CA -0.728 44.386 45.100 0.023 0.000 0.843 188 G HN 0.519 nan 8.290 nan 0.000 0.582 189 L N 1.259 122.510 121.223 0.046 0.000 2.559 189 L HA 0.071 4.412 4.340 0.002 0.000 0.274 189 L C 1.863 178.784 176.870 0.086 0.000 1.205 189 L CA -0.127 54.761 54.840 0.080 0.000 0.907 189 L CB 0.737 42.848 42.059 0.088 0.000 1.153 189 L HN 0.699 nan 8.230 nan 0.000 0.490 190 A N 3.532 126.418 122.820 0.110 0.000 2.014 190 A HA 0.394 4.715 4.320 0.002 0.000 0.218 190 A C 0.927 178.561 177.584 0.083 0.000 1.163 190 A CA 1.305 53.385 52.037 0.071 0.000 0.652 190 A CB -0.052 18.969 19.000 0.035 0.000 0.808 190 A HN 0.827 nan 8.150 nan 0.000 0.449 191 A N -2.103 120.805 122.820 0.147 0.000 2.601 191 A HA 0.633 4.954 4.320 0.002 0.000 0.291 191 A C -0.601 177.150 177.584 0.277 0.000 1.075 191 A CA 0.273 52.420 52.037 0.185 0.000 0.671 191 A CB 0.462 19.489 19.000 0.046 0.000 1.277 191 A HN 0.697 nan 8.150 nan 0.000 0.417 192 S N 0.409 116.309 115.700 0.333 0.000 2.721 192 S HA 0.555 5.027 4.470 0.002 0.000 0.264 192 S C -1.295 173.632 174.600 0.545 0.000 1.161 192 S CA -0.320 58.122 58.200 0.403 0.000 1.113 192 S CB 0.526 63.904 63.200 0.296 0.000 1.079 192 S HN 1.121 nan 8.310 nan 0.000 0.479 193 V N 5.442 125.657 119.914 0.501 0.000 2.427 193 V HA 0.575 4.696 4.120 0.002 0.000 0.286 193 V C -0.195 176.093 176.094 0.323 0.000 1.034 193 V CA -0.807 61.756 62.300 0.437 0.000 0.893 193 V CB 1.432 33.499 31.823 0.406 0.000 0.982 193 V HN 0.765 nan 8.190 nan 0.000 0.452 194 L N 6.490 127.757 121.223 0.073 0.000 2.296 194 L HA 0.721 5.063 4.340 0.002 0.000 0.286 194 L C -0.547 176.370 176.870 0.077 0.000 1.023 194 L CA 0.109 54.818 54.840 -0.219 0.000 0.812 194 L CB 1.655 43.190 42.059 -0.874 0.000 1.223 194 L HN 0.437 nan 8.230 nan 0.000 0.421 195 V N 5.794 125.791 119.914 0.138 0.000 2.531 195 V HA 0.532 4.653 4.120 0.002 0.000 0.301 195 V C -0.623 175.532 176.094 0.102 0.000 1.034 195 V CA -0.691 61.719 62.300 0.183 0.000 0.865 195 V CB 2.071 34.046 31.823 0.253 0.000 0.995 195 V HN 0.508 nan 8.190 nan 0.000 0.424 196 V N 4.021 123.966 119.914 0.052 0.000 2.384 196 V HA 0.773 4.895 4.120 0.002 0.000 0.287 196 V C 0.171 176.243 176.094 -0.037 0.000 1.020 196 V CA 0.253 62.567 62.300 0.023 0.000 0.850 196 V CB 1.517 33.353 31.823 0.023 0.000 0.987 196 V HN 0.999 nan 8.190 nan 0.000 0.436 197 S N 3.215 118.881 115.700 -0.056 0.000 3.576 197 S HA 0.604 5.075 4.470 0.002 0.000 0.321 197 S C -1.349 173.149 174.600 -0.170 0.000 1.174 197 S CA -0.539 57.578 58.200 -0.138 0.000 1.102 197 S CB 1.430 64.620 63.200 -0.017 0.000 1.467 197 S HN 0.773 nan 8.310 nan 0.000 0.701 198 H N -0.882 118.257 119.070 0.116 0.000 2.865 198 H HA 0.378 4.935 4.556 0.002 0.000 0.372 198 H C 1.063 176.453 175.328 0.103 0.000 1.173 198 H CA -0.139 56.015 56.048 0.177 0.000 1.147 198 H CB 1.535 31.387 29.762 0.150 0.000 1.805 198 H HN 0.775 nan 8.280 nan 0.000 0.553 199 G N 0.627 109.552 108.800 0.209 0.000 2.433 199 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 199 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 199 G C 1.550 176.493 174.900 0.073 0.000 1.186 199 G CA 1.070 46.229 45.100 0.099 0.000 0.779 199 G HN 0.626 nan 8.290 nan 0.000 0.543 200 A N -0.394 122.502 122.820 0.128 0.000 1.898 200 A HA 0.163 4.484 4.320 0.002 0.000 0.216 200 A C 1.452 179.040 177.584 0.007 0.000 1.181 200 A CA 0.697 52.781 52.037 0.077 0.000 0.620 200 A CB -0.619 18.467 19.000 0.142 0.000 0.819 200 A HN 0.430 nan 8.150 nan 0.000 0.442 204 S N 1.609 117.109 115.700 -0.334 0.000 2.387 204 S HA -0.060 4.411 4.470 0.002 0.000 0.226 204 S C 1.662 176.014 174.600 -0.412 0.000 1.026 204 S CA 1.200 59.214 58.200 -0.311 0.000 0.972 204 S CB -0.029 62.981 63.200 -0.316 0.000 0.814 204 S HN 0.141 nan 8.310 nan 0.000 0.477 205 L N 0.979 121.800 121.223 -0.669 0.000 2.046 205 L HA -0.001 4.341 4.340 0.002 0.000 0.208 205 L C 1.700 178.123 176.870 -0.745 0.000 1.077 205 L CA 1.821 56.196 54.840 -0.775 0.000 0.747 205 L CB -0.680 40.839 42.059 -0.899 0.000 0.896 205 L HN 0.168 nan 8.230 nan 0.000 0.432 206 F N -0.140 119.480 119.950 -0.550 0.000 2.186 206 F HA -0.113 4.415 4.527 0.002 0.000 0.299 206 F C 2.419 178.090 175.800 -0.215 0.000 1.090 206 F CA 1.107 58.884 58.000 -0.371 0.000 1.307 206 F CB -1.341 37.632 39.000 -0.045 0.000 1.019 206 F HN 0.262 nan 8.300 nan 0.000 0.489 207 D N -0.888 119.509 120.400 -0.005 0.000 2.117 207 D HA -0.264 4.377 4.640 0.002 0.000 0.197 207 D C 2.208 178.503 176.300 -0.008 0.000 0.987 207 D CA 1.025 55.025 54.000 -0.001 0.000 0.829 207 D CB -0.338 40.451 40.800 -0.019 0.000 0.961 207 D HN 0.233 nan 8.370 nan 0.000 0.460 208 Y N 0.173 120.340 120.300 -0.221 0.000 2.128 208 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 208 Y C 1.779 177.634 175.900 -0.077 0.000 1.154 208 Y CA 1.538 59.522 58.100 -0.193 0.000 1.149 208 Y CB -0.661 37.611 38.460 -0.313 0.000 0.976 208 Y HN -0.039 nan 8.280 nan 0.000 0.505 209 F N -0.700 119.032 119.950 -0.364 0.000 2.134 209 F HA -0.165 4.363 4.527 0.002 0.000 0.299 209 F C 2.235 177.845 175.800 -0.317 0.000 1.097 209 F CA 1.183 58.881 58.000 -0.503 0.000 1.264 209 F CB -1.417 37.299 39.000 -0.473 0.000 1.001 209 F HN 0.235 nan 8.300 nan 0.000 0.479 210 L N -0.513 120.727 121.223 0.028 0.000 2.071 210 L HA -0.047 4.294 4.340 0.002 0.000 0.201 210 L C 2.252 179.102 176.870 -0.034 0.000 1.076 210 L CA 2.035 56.879 54.840 0.007 0.000 0.755 210 L CB -1.288 40.799 42.059 0.047 0.000 0.915 210 L HN 0.029 nan 8.230 nan 0.000 0.445 211 T N -0.273 114.265 114.554 -0.027 0.000 2.777 211 T HA -0.098 4.253 4.350 0.002 0.000 0.266 211 T C 1.321 175.993 174.700 -0.046 0.000 1.040 211 T CA 1.646 63.732 62.100 -0.023 0.000 1.141 211 T CB -0.184 68.685 68.868 0.002 0.000 0.868 211 T HN 0.415 nan 8.240 nan 0.000 0.444 212 D N 0.661 121.004 120.400 -0.095 0.000 2.369 212 D HA 0.165 4.807 4.640 0.002 0.000 0.231 212 D C 1.965 178.142 176.300 -0.205 0.000 0.967 212 D CA 0.497 54.428 54.000 -0.115 0.000 0.905 212 D CB 0.026 40.812 40.800 -0.023 0.000 1.044 212 D HN 0.287 nan 8.370 nan 0.000 0.487 213 L N 0.586 121.598 121.223 -0.352 0.000 2.558 213 L HA 0.057 4.398 4.340 0.002 0.000 0.225 213 L C 0.023 176.780 176.870 -0.190 0.000 1.128 213 L CA 0.134 54.794 54.840 -0.300 0.000 0.868 213 L CB -0.019 41.779 42.059 -0.435 0.000 1.006 213 L HN -0.134 nan 8.230 nan 0.000 0.454 214 K N -0.168 120.147 120.400 -0.142 0.000 3.125 214 K HA -0.207 4.114 4.320 0.002 0.000 0.268 214 K C 0.082 176.624 176.600 -0.096 0.000 1.078 214 K CA 0.468 56.699 56.287 -0.094 0.000 0.775 214 K CB -2.847 29.607 32.500 -0.077 0.000 1.253 214 K HN 0.457 nan 8.250 nan 0.000 0.486 215 C N 1.880 121.118 119.300 -0.102 0.000 2.665 215 C HA 0.210 4.671 4.460 0.002 0.000 0.416 215 C C 1.483 176.441 174.990 -0.053 0.000 1.305 215 C CA 0.413 59.376 59.018 -0.092 0.000 1.903 215 C CB -0.111 27.595 27.740 -0.056 0.000 2.704 215 C HN 0.648 nan 8.230 nan 0.000 0.629 216 S N 5.814 121.478 115.700 -0.059 0.000 2.601 216 S HA 0.655 5.126 4.470 0.002 0.000 0.271 216 S C -0.705 173.872 174.600 -0.039 0.000 1.305 216 S CA -0.606 57.565 58.200 -0.048 0.000 1.022 216 S CB 0.581 63.747 63.200 -0.057 0.000 0.940 216 S HN 0.785 nan 8.310 nan 0.000 0.525 217 L N 1.665 122.866 121.223 -0.036 0.000 2.362 217 L HA 0.540 4.881 4.340 0.002 0.000 0.271 217 L C -2.381 174.461 176.870 -0.046 0.000 1.002 217 L CA -2.508 52.308 54.840 -0.040 0.000 0.818 217 L CB 1.878 43.924 42.059 -0.022 0.000 1.298 217 L HN 0.501 nan 8.230 nan 0.000 0.420 218 P HA 0.075 nan 4.420 nan 0.000 0.270 218 P C 0.266 177.547 177.300 -0.031 0.000 1.223 218 P CA -0.282 62.790 63.100 -0.047 0.000 0.785 218 P CB 0.743 32.411 31.700 -0.055 0.000 0.923 219 A N 1.285 124.091 122.820 -0.023 0.000 2.070 219 A HA -0.130 4.191 4.320 0.002 0.000 0.220 219 A C 1.653 179.230 177.584 -0.012 0.000 1.159 219 A CA 2.041 54.069 52.037 -0.015 0.000 0.656 219 A CB -1.584 17.408 19.000 -0.012 0.000 0.800 219 A HN 0.666 nan 8.150 nan 0.000 0.453 220 T N -2.417 112.129 114.554 -0.013 0.000 3.129 220 T HA 0.407 4.759 4.350 0.002 0.000 0.251 220 T C 0.359 175.053 174.700 -0.010 0.000 1.117 220 T CA 0.042 62.137 62.100 -0.009 0.000 1.034 220 T CB -0.229 68.635 68.868 -0.007 0.000 0.968 220 T HN 0.203 nan 8.240 nan 0.000 0.526 221 L N 3.146 124.360 121.223 -0.016 0.000 2.294 221 L HA 0.436 4.778 4.340 0.002 0.000 0.283 221 L C 0.328 177.195 176.870 -0.005 0.000 1.015 221 L CA -0.850 53.982 54.840 -0.014 0.000 0.831 221 L CB 1.525 43.565 42.059 -0.032 0.000 1.217 221 L HN 0.277 nan 8.230 nan 0.000 0.420 222 S N 2.728 118.431 115.700 0.004 0.000 2.603 222 S HA 0.274 4.745 4.470 0.002 0.000 0.268 222 S C 1.101 175.711 174.600 0.017 0.000 1.317 222 S CA -0.643 57.563 58.200 0.009 0.000 1.012 222 S CB 1.308 64.515 63.200 0.012 0.000 0.926 222 S HN 0.642 nan 8.310 nan 0.000 0.539 223 R N 1.229 121.740 120.500 0.018 0.000 2.127 223 R HA -0.068 4.274 4.340 0.002 0.000 0.238 223 R C 2.359 178.680 176.300 0.035 0.000 1.134 223 R CA 1.523 57.639 56.100 0.027 0.000 0.975 223 R CB -0.742 29.571 30.300 0.021 0.000 0.865 223 R HN 0.673 nan 8.270 nan 0.000 0.447 224 S N 0.945 116.663 115.700 0.029 0.000 2.402 224 S HA -0.172 4.299 4.470 0.002 0.000 0.229 224 S C 1.796 176.422 174.600 0.043 0.000 1.021 224 S CA 1.357 59.576 58.200 0.033 0.000 0.974 224 S CB -0.072 63.142 63.200 0.025 0.000 0.800 224 S HN 0.388 nan 8.310 nan 0.000 0.484 225 E N 1.230 121.455 120.200 0.042 0.000 2.058 225 E HA -0.099 4.253 4.350 0.002 0.000 0.194 225 E C 1.000 177.649 176.600 0.083 0.000 0.997 225 E CA 0.630 57.061 56.400 0.052 0.000 0.801 225 E CB -0.225 29.498 29.700 0.040 0.000 0.746 225 E HN 0.479 nan 8.360 nan 0.000 0.450 229 V N 1.061 121.016 119.914 0.068 0.000 2.781 229 V HA 0.122 4.243 4.120 0.002 0.000 0.407 229 V C -0.724 175.424 176.094 0.091 0.000 0.687 229 V CA 0.014 62.354 62.300 0.068 0.000 1.935 229 V CB -0.146 31.714 31.823 0.061 0.000 2.447 229 V HN 1.349 nan 8.190 nan 0.000 0.480 230 T N 6.080 120.679 114.554 0.074 0.000 3.187 230 T HA 0.518 4.870 4.350 0.002 0.000 0.328 230 T C -2.608 172.118 174.700 0.042 0.000 0.951 230 T CA -1.061 61.089 62.100 0.083 0.000 1.049 230 T CB 2.249 71.167 68.868 0.083 0.000 1.015 230 T HN 0.455 nan 8.240 nan 0.000 0.461 231 P HA 0.247 nan 4.420 nan 0.000 0.272 231 P C -0.149 177.143 177.300 -0.013 0.000 1.223 231 P CA -0.586 62.521 63.100 0.012 0.000 0.784 231 P CB 0.415 32.125 31.700 0.016 0.000 0.923 232 N N 0.596 119.271 118.700 -0.042 0.000 2.412 232 N HA 0.115 4.857 4.740 0.002 0.000 0.258 232 N C 0.550 176.063 175.510 0.005 0.000 1.236 232 N CA 1.165 54.167 53.050 -0.079 0.000 0.882 232 N CB -0.362 38.087 38.487 -0.063 0.000 1.066 232 N HN 0.672 nan 8.380 nan 0.000 0.465 233 T N -2.087 112.475 114.554 0.013 0.000 5.060 233 T HA -0.229 4.122 4.350 0.002 0.000 0.309 233 T C 0.733 175.550 174.700 0.195 0.000 1.248 233 T CA 0.660 62.835 62.100 0.126 0.000 2.322 233 T CB -2.273 66.745 68.868 0.250 0.000 1.982 233 T HN 0.684 nan 8.240 nan 0.000 0.955 237 L N 4.715 125.520 121.223 -0.696 0.000 2.362 237 L HA 0.903 5.245 4.340 0.002 0.000 0.275 237 L C -1.877 174.473 176.870 -0.866 0.000 0.998 237 L CA -0.167 54.288 54.840 -0.640 0.000 0.820 237 L CB 1.152 42.722 42.059 -0.815 0.000 1.270 237 L HN 0.649 nan 8.230 nan 0.000 0.415 238 F N 5.241 125.083 119.950 -0.180 0.000 2.551 238 F HA 0.593 5.122 4.527 0.003 0.000 0.316 238 F C -0.296 175.368 175.800 -0.227 0.000 1.089 238 F CA -0.854 57.010 58.000 -0.226 0.000 0.915 238 F CB 1.795 40.621 39.000 -0.289 0.000 1.186 238 F HN 0.128 nan 8.300 nan 0.000 0.456 239 I N 4.832 125.349 120.570 -0.088 0.000 2.339 239 I HA 0.318 4.489 4.170 0.002 0.000 0.290 239 I C -0.386 175.571 176.117 -0.265 0.000 0.994 239 I CA -0.666 60.539 61.300 -0.158 0.000 1.191 239 I CB 1.122 39.051 38.000 -0.118 0.000 1.343 239 I HN 0.336 nan 8.210 nan 0.000 0.458 240 I N 6.132 126.432 120.570 -0.451 0.000 2.359 240 I HA 0.331 4.503 4.170 0.002 0.000 0.294 240 I C -0.191 175.692 176.117 -0.389 0.000 0.987 240 I CA -0.643 60.329 61.300 -0.546 0.000 1.225 240 I CB 0.899 38.332 38.000 -0.945 0.000 1.366 240 I HN 0.482 nan 8.210 nan 0.000 0.466 241 N N 5.867 124.351 118.700 -0.359 0.000 2.346 241 N HA 0.566 5.308 4.740 0.002 0.000 0.289 241 N C -1.351 173.969 175.510 -0.317 0.000 1.027 241 N CA -0.321 52.604 53.050 -0.209 0.000 0.864 241 N CB 1.794 40.182 38.487 -0.165 0.000 1.370 241 N HN 0.272 nan 8.380 nan 0.000 0.481 242 F N 0.734 120.656 119.950 -0.046 0.000 2.467 242 F HA 0.347 4.876 4.527 0.002 0.000 0.336 242 F C 0.917 176.698 175.800 -0.031 0.000 1.123 242 F CA -0.798 57.181 58.000 -0.033 0.000 0.964 242 F CB 1.342 40.321 39.000 -0.036 0.000 1.136 242 F HN 0.270 nan 8.300 nan 0.000 0.447 243 E N 1.871 122.141 120.200 0.117 0.000 2.409 243 E HA 0.040 4.391 4.350 0.002 0.000 0.257 243 E C -0.000 176.643 176.600 0.073 0.000 1.150 243 E CA -0.383 56.061 56.400 0.074 0.000 0.942 243 E CB 0.607 30.331 29.700 0.041 0.000 0.979 243 E HN 0.654 nan 8.360 nan 0.000 0.447 244 E N 0.569 120.779 120.200 0.016 0.000 2.404 244 E HA 0.330 4.681 4.350 0.002 0.000 0.261 244 E C 0.251 176.781 176.600 -0.117 0.000 1.074 244 E CA 0.003 56.349 56.400 -0.090 0.000 0.917 244 E CB 0.755 30.420 29.700 -0.058 0.000 0.965 244 E HN 0.608 nan 8.360 nan 0.000 0.433 245 G N 1.720 110.305 108.800 -0.358 0.000 2.302 245 G HA2 0.011 3.972 3.960 0.002 0.000 0.276 245 G HA3 0.011 3.972 3.960 0.002 0.000 0.276 245 G C -1.282 173.518 174.900 -0.166 0.000 1.316 245 G CA -0.891 44.091 45.100 -0.197 0.000 0.988 245 G HN 0.573 nan 8.290 nan 0.000 0.479 246 R N 0.247 120.752 120.500 0.008 0.000 2.460 246 R HA 0.625 4.966 4.340 0.002 0.000 0.303 246 R C 0.103 176.439 176.300 0.061 0.000 0.968 246 R CA -0.331 55.783 56.100 0.024 0.000 0.889 246 R CB 1.460 31.790 30.300 0.049 0.000 1.123 246 R HN 0.844 nan 8.270 nan 0.000 0.455 247 E N 0.686 120.935 120.200 0.082 0.000 2.269 247 E HA -0.190 4.161 4.350 0.002 0.000 0.223 247 E C -1.009 175.672 176.600 0.135 0.000 1.244 247 E CA -0.015 56.449 56.400 0.106 0.000 0.713 247 E CB -0.424 29.323 29.700 0.079 0.000 1.178 247 E HN 0.262 nan 8.360 nan 0.000 0.370 248 V N 1.655 121.680 119.914 0.186 0.000 2.530 248 V HA 0.064 4.186 4.120 0.002 0.000 0.282 248 V C 0.777 177.033 176.094 0.269 0.000 1.048 248 V CA 0.148 62.580 62.300 0.220 0.000 0.997 248 V CB 1.406 33.389 31.823 0.267 0.000 0.987 248 V HN 0.193 nan 8.190 nan 0.000 0.477 249 K N 7.517 127.993 120.400 0.128 0.000 2.349 249 K HA 0.287 4.608 4.320 0.002 0.000 0.288 249 K C -2.179 174.343 176.600 -0.131 0.000 1.058 249 K CA -1.328 54.990 56.287 0.052 0.000 0.953 249 K CB 0.843 33.359 32.500 0.027 0.000 0.997 249 K HN 0.468 nan 8.250 nan 0.000 0.477 250 P HA 0.066 nan 4.420 nan 0.000 0.274 250 P C -0.772 176.294 177.300 -0.390 0.000 1.246 250 P CA -0.380 62.272 63.100 -0.747 0.000 0.795 250 P CB 0.935 31.966 31.700 -1.115 0.000 1.006 251 T N -2.041 112.290 114.554 -0.372 0.000 2.945 251 T HA 0.627 4.978 4.350 0.002 0.000 0.286 251 T C -0.299 174.217 174.700 -0.305 0.000 1.025 251 T CA -0.731 61.208 62.100 -0.269 0.000 1.039 251 T CB 1.044 69.799 68.868 -0.189 0.000 1.068 251 T HN 0.185 nan 8.240 nan 0.000 0.497 252 V N 1.651 121.399 119.914 -0.278 0.000 2.709 252 V HA 0.458 4.579 4.120 0.002 0.000 0.308 252 V C -0.748 175.234 176.094 -0.188 0.000 1.062 252 V CA -0.919 61.193 62.300 -0.314 0.000 0.901 252 V CB 1.897 33.411 31.823 -0.514 0.000 1.003 252 V HN 0.970 nan 8.190 nan 0.000 0.425 253 Q N 2.262 121.977 119.800 -0.143 0.000 2.341 253 Q HA 0.430 4.771 4.340 0.002 0.000 0.268 253 Q C -0.708 175.251 176.000 -0.069 0.000 1.013 253 Q CA -0.355 55.390 55.803 -0.096 0.000 0.798 253 Q CB 2.154 30.829 28.738 -0.105 0.000 1.253 253 Q HN 0.833 nan 8.270 nan 0.000 0.457 254 C N 5.197 124.459 119.300 -0.064 0.000 2.464 254 C HA 0.267 4.728 4.460 0.002 0.000 0.370 254 C C 1.466 176.279 174.990 -0.295 0.000 1.267 254 C CA -0.435 58.429 59.018 -0.257 0.000 1.781 254 C CB -0.867 26.777 27.740 -0.160 0.000 2.431 254 C HN 0.861 nan 8.230 nan 0.000 0.556 255 I N 4.859 125.190 120.570 -0.399 0.000 2.494 255 I HA 0.135 4.306 4.170 0.002 0.000 0.250 255 I C 1.278 177.256 176.117 -0.231 0.000 1.112 255 I CA 1.047 62.191 61.300 -0.260 0.000 1.438 255 I CB -1.349 36.509 38.000 -0.238 0.000 1.111 255 I HN 0.899 nan 8.210 nan 0.000 0.431 259 L N 1.981 123.257 121.223 0.088 0.000 2.499 259 L HA 0.066 4.407 4.340 0.002 0.000 0.273 259 L C 0.863 177.789 176.870 0.093 0.000 1.195 259 L CA 1.345 56.243 54.840 0.097 0.000 0.882 259 L CB 0.355 42.528 42.059 0.190 0.000 1.133 259 L HN 0.189 nan 8.230 nan 0.000 0.483 260 Q N 2.147 121.947 119.800 -0.000 0.000 2.129 260 Q HA 0.159 4.501 4.340 0.002 0.000 0.274 260 Q C 0.043 175.879 176.000 -0.273 0.000 0.854 260 Q CA -0.352 55.373 55.803 -0.130 0.000 1.123 260 Q CB 0.479 29.123 28.738 -0.156 0.000 1.226 260 Q HN 0.623 nan 8.270 nan 0.000 0.454 261 D N 1.265 121.532 120.400 -0.223 0.000 2.263 261 D HA -0.170 4.471 4.640 0.002 0.000 0.208 261 D C 1.720 177.846 176.300 -0.289 0.000 0.971 261 D CA 1.186 55.045 54.000 -0.235 0.000 0.867 261 D CB 0.056 40.749 40.800 -0.178 0.000 0.929 261 D HN 0.535 nan 8.370 nan 0.000 0.492 262 H N -0.368 118.359 119.070 -0.573 0.000 2.547 262 H HA 0.072 4.630 4.556 0.002 0.000 0.272 262 H C 1.764 177.020 175.328 -0.120 0.000 0.989 262 H CA 0.350 56.209 56.048 -0.315 0.000 1.214 262 H CB -0.412 29.138 29.762 -0.354 0.000 1.389 262 H HN 0.197 nan 8.280 nan 0.000 0.577 263 L N 1.130 122.014 121.223 -0.565 0.000 2.590 263 L HA 0.049 4.390 4.340 0.002 0.000 0.227 263 L C 0.337 177.101 176.870 -0.177 0.000 1.099 263 L CA -0.206 54.408 54.840 -0.377 0.000 0.872 263 L CB -0.063 41.729 42.059 -0.445 0.000 1.088 263 L HN 0.199 nan 8.230 nan 0.000 0.479 264 N N 0.000 118.616 118.700 -0.140 0.000 1.763 264 N HA 0.000 4.741 4.740 0.002 0.000 0.220 264 N CA 0.000 53.004 53.050 -0.076 0.000 0.885 264 N CB 0.000 38.451 38.487 -0.059 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667