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 1q7l_1_A DATA FIRST_RESID 7 DATA SEQUENCE EEEHPSVTLF RQYLRIRTVQ PKPDYGAAVA FFEETARQLG LGCQKVEVAP DATA SEQUENCE GYVVTVLTWP GTNPTLSSIL LNSHTDVVPV FKEHWSHDPF EAFKDSEGYI DATA SEQUENCE YARGAQDMKC VSIQYLEAVR RLKVEGHRFP RTIHMTFVPD EEVGGHQGME DATA SEQUENCE LFVQRPEFHA LRAGFALDEG IANPTDAFTV FYSERSPWWV RV 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.596 176.600 -0.007 0.000 1.382 7 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 7 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 8 E N 1.533 121.729 120.200 -0.006 0.000 2.324 8 E HA 0.149 4.490 4.350 -0.014 0.000 0.271 8 E C -0.898 175.704 176.600 0.002 0.000 1.028 8 E CA 0.286 56.683 56.400 -0.004 0.000 0.890 8 E CB 0.830 30.528 29.700 -0.003 0.000 1.004 8 E HN 0.444 nan 8.360 nan 0.000 0.431 9 E N 3.015 123.222 120.200 0.011 0.000 2.380 9 E HA 0.046 4.387 4.350 -0.014 0.000 0.281 9 E C -1.487 175.151 176.600 0.064 0.000 0.999 9 E CA -0.794 55.630 56.400 0.039 0.000 0.800 9 E CB 0.762 30.483 29.700 0.034 0.000 1.228 9 E HN 0.563 nan 8.360 nan 0.000 0.436 10 H N 5.064 124.142 119.070 0.014 0.000 2.964 10 H HA 0.088 4.635 4.556 -0.014 0.000 0.328 10 H C -1.667 173.681 175.328 0.033 0.000 1.030 10 H CA -1.033 55.028 56.048 0.021 0.000 1.445 10 H CB 1.401 31.176 29.762 0.021 0.000 1.449 10 H HN 0.390 nan 8.280 nan 0.000 0.581 11 P HA -0.109 nan 4.420 nan 0.000 0.220 11 P C 1.349 178.786 177.300 0.228 0.000 1.148 11 P CA 0.844 63.997 63.100 0.089 0.000 0.803 11 P CB 0.382 32.071 31.700 -0.018 0.000 0.782 12 S N -0.071 115.902 115.700 0.455 0.000 2.368 12 S HA -0.080 4.382 4.470 -0.014 0.000 0.225 12 S C 2.118 176.855 174.600 0.228 0.000 1.030 12 S CA 1.133 59.495 58.200 0.270 0.000 0.999 12 S CB -1.118 62.166 63.200 0.139 0.000 0.844 12 S HN 0.002 nan 8.310 nan 0.000 0.459 13 V N 1.883 121.937 119.914 0.233 0.000 2.343 13 V HA -0.175 3.936 4.120 -0.014 0.000 0.247 13 V C 2.506 178.735 176.094 0.225 0.000 1.051 13 V CA 2.071 64.518 62.300 0.244 0.000 1.036 13 V CB -1.398 30.529 31.823 0.173 0.000 0.654 13 V HN 0.510 nan 8.190 nan 0.000 0.451 14 T N 0.550 115.206 114.554 0.169 0.000 2.720 14 T HA -0.209 4.132 4.350 -0.014 0.000 0.268 14 T C 1.888 176.677 174.700 0.149 0.000 1.037 14 T CA 1.804 63.976 62.100 0.120 0.000 1.144 14 T CB -0.357 68.564 68.868 0.088 0.000 0.864 14 T HN 0.281 nan 8.240 nan 0.000 0.444 15 L N 0.661 122.003 121.223 0.197 0.000 2.056 15 L HA 0.065 4.397 4.340 -0.014 0.000 0.207 15 L C 2.014 179.079 176.870 0.325 0.000 1.078 15 L CA 1.503 56.492 54.840 0.249 0.000 0.749 15 L CB -0.919 41.281 42.059 0.236 0.000 0.901 15 L HN 0.198 nan 8.230 nan 0.000 0.433 16 F N 0.731 120.762 119.950 0.135 0.000 2.095 16 F HA -0.227 4.292 4.527 -0.014 0.000 0.298 16 F C 2.560 178.411 175.800 0.085 0.000 1.104 16 F CA 1.836 59.913 58.000 0.130 0.000 1.232 16 F CB -0.507 38.546 39.000 0.089 0.000 0.987 16 F HN 0.062 nan 8.300 nan 0.000 0.475 17 R N -0.164 120.320 120.500 -0.027 0.000 2.092 17 R HA -0.189 4.142 4.340 -0.014 0.000 0.231 17 R C 2.354 178.590 176.300 -0.106 0.000 1.119 17 R CA 1.446 57.431 56.100 -0.193 0.000 0.970 17 R CB -0.691 29.541 30.300 -0.113 0.000 0.864 17 R HN 0.477 nan 8.270 nan 0.000 0.440 18 Q N 0.021 119.817 119.800 -0.007 0.000 2.077 18 Q HA -0.258 4.073 4.340 -0.014 0.000 0.206 18 Q C 1.832 177.763 176.000 -0.115 0.000 0.989 18 Q CA 1.790 57.583 55.803 -0.018 0.000 0.853 18 Q CB -0.181 28.605 28.738 0.080 0.000 0.907 18 Q HN 0.364 nan 8.270 nan 0.000 0.418 19 Y N 0.775 120.880 120.300 -0.325 0.000 2.314 19 Y HA -0.092 4.450 4.550 -0.015 0.000 0.293 19 Y C 1.748 177.474 175.900 -0.291 0.000 1.129 19 Y CA 1.028 58.785 58.100 -0.572 0.000 1.201 19 Y CB -0.263 37.870 38.460 -0.546 0.000 0.999 19 Y HN 0.127 nan 8.280 nan 0.000 0.541 20 L N -0.177 120.859 121.223 -0.312 0.000 2.187 20 L HA -0.217 4.115 4.340 -0.014 0.000 0.213 20 L C 2.252 179.015 176.870 -0.177 0.000 1.100 20 L CA 1.366 56.007 54.840 -0.332 0.000 0.765 20 L CB -0.389 41.429 42.059 -0.402 0.000 0.904 20 L HN 0.112 nan 8.230 nan 0.000 0.437 21 R N -0.267 120.146 120.500 -0.145 0.000 2.275 21 R HA 0.151 4.482 4.340 -0.014 0.000 0.199 21 R C 0.450 176.699 176.300 -0.084 0.000 0.989 21 R CA 0.106 56.172 56.100 -0.057 0.000 1.016 21 R CB 0.003 30.270 30.300 -0.056 0.000 0.918 21 R HN 0.282 nan 8.270 nan 0.000 0.473 22 I N 2.082 122.549 120.570 -0.172 0.000 2.452 22 I HA 0.042 4.204 4.170 -0.014 0.000 0.287 22 I C 0.476 176.463 176.117 -0.217 0.000 1.079 22 I CA 0.023 61.210 61.300 -0.188 0.000 1.387 22 I CB 0.818 38.698 38.000 -0.199 0.000 1.404 22 I HN -0.105 nan 8.210 nan 0.000 0.522 23 R N 4.314 124.638 120.500 -0.294 0.000 3.701 23 R HA 0.085 4.417 4.340 -0.014 0.000 0.210 23 R C 0.509 176.550 176.300 -0.431 0.000 1.598 23 R CA -0.103 55.665 56.100 -0.553 0.000 1.427 23 R CB -0.353 29.555 30.300 -0.654 0.000 1.339 23 R HN 0.656 nan 8.270 nan 0.000 0.720 24 T N -2.506 111.874 114.554 -0.290 0.000 3.418 24 T HA 0.081 4.423 4.350 -0.014 0.000 0.239 24 T C 0.539 175.111 174.700 -0.213 0.000 0.905 24 T CA -0.380 61.570 62.100 -0.250 0.000 0.929 24 T CB 0.012 68.834 68.868 -0.077 0.000 1.121 24 T HN 0.086 nan 8.240 nan 0.000 0.608 25 V N 2.116 121.859 119.914 -0.285 0.000 2.498 25 V HA 0.245 4.357 4.120 -0.014 0.000 0.279 25 V C 0.242 176.246 176.094 -0.151 0.000 1.048 25 V CA -0.717 61.490 62.300 -0.155 0.000 0.967 25 V CB 1.043 32.728 31.823 -0.230 0.000 0.988 25 V HN 0.522 nan 8.190 nan 0.000 0.473 26 Q N 7.689 127.456 119.800 -0.056 0.000 2.474 26 Q HA 0.207 4.539 4.340 -0.014 0.000 0.256 26 Q C -1.635 174.342 176.000 -0.038 0.000 1.048 26 Q CA -1.182 54.599 55.803 -0.036 0.000 0.922 26 Q CB 0.469 29.218 28.738 0.018 0.000 1.288 26 Q HN 0.636 nan 8.270 nan 0.000 0.484 27 P HA 0.090 nan 4.420 nan 0.000 0.255 27 P C -0.457 176.829 177.300 -0.024 0.000 1.248 27 P CA 0.570 63.669 63.100 -0.002 0.000 0.807 27 P CB 0.612 32.323 31.700 0.018 0.000 1.150 28 K N 0.982 121.328 120.400 -0.089 0.000 2.842 28 K HA 0.362 4.673 4.320 -0.014 0.000 0.176 28 K C -2.706 173.741 176.600 -0.255 0.000 1.080 28 K CA -1.740 54.470 56.287 -0.128 0.000 0.954 28 K CB 1.127 33.572 32.500 -0.091 0.000 1.203 28 K HN 0.024 nan 8.250 nan 0.000 0.611 29 P HA -0.063 nan 4.420 nan 0.000 0.269 29 P C -0.385 176.577 177.300 -0.562 0.000 1.209 29 P CA -0.215 62.504 63.100 -0.635 0.000 0.776 29 P CB 0.541 31.503 31.700 -1.231 0.000 0.876 30 D N 1.579 121.748 120.400 -0.385 0.000 2.688 30 D HA 0.009 4.640 4.640 -0.014 0.000 0.228 30 D C 0.334 176.573 176.300 -0.101 0.000 1.116 30 D CA 0.009 53.880 54.000 -0.216 0.000 1.023 30 D CB -0.511 40.180 40.800 -0.181 0.000 1.100 30 D HN 0.220 nan 8.370 nan 0.000 0.487 31 Y N 0.504 120.782 120.300 -0.036 0.000 2.293 31 Y HA 0.014 4.555 4.550 -0.015 0.000 0.291 31 Y C 2.507 178.418 175.900 0.019 0.000 1.137 31 Y CA 1.060 59.164 58.100 0.007 0.000 1.202 31 Y CB -0.541 37.901 38.460 -0.030 0.000 0.990 31 Y HN 0.363 nan 8.280 nan 0.000 0.537 32 G N -0.357 108.527 108.800 0.140 0.000 2.440 32 G HA2 -0.254 3.698 3.960 -0.014 0.000 0.218 32 G HA3 -0.254 3.698 3.960 -0.014 0.000 0.218 32 G C 1.937 176.884 174.900 0.077 0.000 1.154 32 G CA 1.101 46.252 45.100 0.086 0.000 0.767 32 G HN 0.465 nan 8.290 nan 0.000 0.552 33 A N 0.920 123.770 122.820 0.051 0.000 1.930 33 A HA 0.384 4.695 4.320 -0.014 0.000 0.217 33 A C 2.777 180.401 177.584 0.066 0.000 1.175 33 A CA 1.994 54.052 52.037 0.035 0.000 0.627 33 A CB -0.615 18.377 19.000 -0.013 0.000 0.815 33 A HN 0.713 nan 8.150 nan 0.000 0.443 34 A N -0.447 122.442 122.820 0.115 0.000 1.873 34 A HA 0.014 4.326 4.320 -0.014 0.000 0.215 34 A C 2.203 179.900 177.584 0.188 0.000 1.186 34 A CA 1.700 53.833 52.037 0.159 0.000 0.616 34 A CB -0.954 18.266 19.000 0.368 0.000 0.823 34 A HN 0.362 nan 8.150 nan 0.000 0.442 35 V N 0.008 120.071 119.914 0.248 0.000 2.332 35 V HA -0.278 3.833 4.120 -0.014 0.000 0.248 35 V C 3.055 179.237 176.094 0.146 0.000 1.055 35 V CA 2.011 64.456 62.300 0.242 0.000 1.038 35 V CB -1.240 30.682 31.823 0.166 0.000 0.651 35 V HN 0.619 nan 8.190 nan 0.000 0.450 36 A N -0.522 122.355 122.820 0.095 0.000 1.933 36 A HA -0.244 4.068 4.320 -0.014 0.000 0.218 36 A C 2.111 179.705 177.584 0.018 0.000 1.175 36 A CA 2.017 54.085 52.037 0.052 0.000 0.628 36 A CB -0.709 18.318 19.000 0.045 0.000 0.814 36 A HN 0.563 nan 8.150 nan 0.000 0.444 37 F N -0.256 119.581 119.950 -0.188 0.000 2.134 37 F HA -0.144 4.374 4.527 -0.014 0.000 0.299 37 F C 1.782 177.337 175.800 -0.408 0.000 1.097 37 F CA 1.679 59.479 58.000 -0.334 0.000 1.264 37 F CB -0.319 38.388 39.000 -0.488 0.000 1.001 37 F HN 0.195 nan 8.300 nan 0.000 0.479 38 F N 1.109 120.962 119.950 -0.162 0.000 2.186 38 F HA -0.083 4.435 4.527 -0.014 0.000 0.299 38 F C 2.413 178.070 175.800 -0.239 0.000 1.090 38 F CA 1.455 59.241 58.000 -0.357 0.000 1.307 38 F CB -1.080 37.703 39.000 -0.361 0.000 1.019 38 F HN 0.048 nan 8.300 nan 0.000 0.489 39 E N -0.081 120.133 120.200 0.022 0.000 2.051 39 E HA -0.261 4.080 4.350 -0.014 0.000 0.192 39 E C 2.069 178.632 176.600 -0.061 0.000 0.991 39 E CA 1.488 57.892 56.400 0.006 0.000 0.799 39 E CB -0.181 29.534 29.700 0.024 0.000 0.748 39 E HN 0.272 nan 8.360 nan 0.000 0.449 40 E N 0.449 120.576 120.200 -0.123 0.000 2.106 40 E HA -0.120 4.222 4.350 -0.014 0.000 0.192 40 E C 1.919 178.399 176.600 -0.201 0.000 0.984 40 E CA 1.586 57.901 56.400 -0.142 0.000 0.806 40 E CB -0.220 29.395 29.700 -0.142 0.000 0.750 40 E HN 0.052 nan 8.360 nan 0.000 0.458 41 T N 0.266 114.617 114.554 -0.339 0.000 2.746 41 T HA -0.124 4.217 4.350 -0.014 0.000 0.267 41 T C 1.820 176.425 174.700 -0.157 0.000 1.039 41 T CA 1.528 63.432 62.100 -0.327 0.000 1.142 41 T CB -0.549 68.006 68.868 -0.522 0.000 0.866 41 T HN 0.360 nan 8.240 nan 0.000 0.444 42 A N 1.679 124.443 122.820 -0.093 0.000 1.908 42 A HA -0.148 4.163 4.320 -0.014 0.000 0.218 42 A C 2.307 179.866 177.584 -0.041 0.000 1.181 42 A CA 1.840 53.859 52.037 -0.029 0.000 0.627 42 A CB -0.595 18.416 19.000 0.020 0.000 0.818 42 A HN 0.418 nan 8.150 nan 0.000 0.445 43 R N -0.518 119.952 120.500 -0.051 0.000 2.066 43 R HA -0.151 4.181 4.340 -0.014 0.000 0.232 43 R C 2.345 178.612 176.300 -0.055 0.000 1.131 43 R CA 1.710 57.785 56.100 -0.042 0.000 0.955 43 R CB -0.326 29.951 30.300 -0.039 0.000 0.851 43 R HN 0.698 nan 8.270 nan 0.000 0.432 44 Q N 0.059 119.813 119.800 -0.077 0.000 2.124 44 Q HA -0.123 4.208 4.340 -0.014 0.000 0.202 44 Q C 1.976 177.929 176.000 -0.078 0.000 0.977 44 Q CA 1.259 57.016 55.803 -0.076 0.000 0.850 44 Q CB 0.062 28.744 28.738 -0.092 0.000 0.901 44 Q HN 0.407 nan 8.270 nan 0.000 0.429 45 L N -0.858 120.311 121.223 -0.089 0.000 2.567 45 L HA 0.161 4.493 4.340 -0.014 0.000 0.225 45 L C 0.864 177.665 176.870 -0.116 0.000 1.119 45 L CA 0.211 54.985 54.840 -0.111 0.000 0.871 45 L CB -0.049 41.937 42.059 -0.120 0.000 1.036 45 L HN 0.337 nan 8.230 nan 0.000 0.459 46 G N 1.650 110.405 108.800 -0.076 0.000 2.314 46 G HA2 -0.265 3.687 3.960 -0.014 0.000 0.292 46 G HA3 -0.265 3.687 3.960 -0.014 0.000 0.292 46 G C -0.231 174.641 174.900 -0.047 0.000 1.059 46 G CA 0.019 45.086 45.100 -0.055 0.000 0.982 46 G HN 0.233 nan 8.290 nan 0.000 0.505 47 L N -0.198 121.009 121.223 -0.026 0.000 2.334 47 L HA 0.762 5.093 4.340 -0.014 0.000 0.273 47 L C 1.231 178.133 176.870 0.055 0.000 1.013 47 L CA -0.750 54.102 54.840 0.020 0.000 0.816 47 L CB 1.818 43.892 42.059 0.026 0.000 1.278 47 L HN 0.276 nan 8.230 nan 0.000 0.431 48 G N 0.070 108.924 108.800 0.090 0.000 2.503 48 G HA2 0.345 4.296 3.960 -0.014 0.000 0.257 48 G HA3 0.345 4.296 3.960 -0.014 0.000 0.257 48 G C -0.998 173.963 174.900 0.101 0.000 1.214 48 G CA -0.159 44.996 45.100 0.091 0.000 0.839 48 G HN 0.642 nan 8.290 nan 0.000 0.559 49 C N 1.889 121.241 119.300 0.086 0.000 2.431 49 C HA 0.734 5.186 4.460 -0.014 0.000 0.321 49 C C -0.461 174.579 174.990 0.083 0.000 1.202 49 C CA -0.684 58.388 59.018 0.090 0.000 1.398 49 C CB 0.637 28.421 27.740 0.074 0.000 2.047 49 C HN 0.849 nan 8.230 nan 0.000 0.465 50 Q N 4.505 124.358 119.800 0.089 0.000 2.337 50 Q HA 0.508 4.839 4.340 -0.014 0.000 0.270 50 Q C -1.200 174.843 176.000 0.072 0.000 1.043 50 Q CA -0.426 55.425 55.803 0.080 0.000 0.794 50 Q CB 1.246 30.036 28.738 0.086 0.000 1.281 50 Q HN 0.752 nan 8.270 nan 0.000 0.446 51 K N 2.425 122.865 120.400 0.065 0.000 2.235 51 K HA 0.493 4.805 4.320 -0.014 0.000 0.266 51 K C -1.251 175.386 176.600 0.060 0.000 0.980 51 K CA -0.616 55.703 56.287 0.054 0.000 0.849 51 K CB 1.949 34.481 32.500 0.054 0.000 1.098 51 K HN 0.320 nan 8.250 nan 0.000 0.445 52 V N 2.877 122.821 119.914 0.050 0.000 2.349 52 V HA 0.142 4.253 4.120 -0.014 0.000 0.284 52 V C -0.316 175.820 176.094 0.071 0.000 1.014 52 V CA -0.740 61.618 62.300 0.097 0.000 0.826 52 V CB 1.235 33.188 31.823 0.216 0.000 1.009 52 V HN 0.763 nan 8.190 nan 0.000 0.431 53 E N 3.389 123.635 120.200 0.077 0.000 1.924 53 E HA 0.202 4.544 4.350 -0.014 0.000 0.261 53 E C 1.053 177.709 176.600 0.094 0.000 1.088 53 E CA -0.298 56.145 56.400 0.072 0.000 0.909 53 E CB 1.169 30.907 29.700 0.063 0.000 1.112 53 E HN 0.725 nan 8.360 nan 0.000 0.425 54 V N 1.720 121.695 119.914 0.103 0.000 2.626 54 V HA 0.177 4.289 4.120 -0.014 0.000 0.252 54 V C 0.658 176.802 176.094 0.083 0.000 1.067 54 V CA 1.030 63.391 62.300 0.102 0.000 1.081 54 V CB -0.481 31.405 31.823 0.106 0.000 0.686 54 V HN 0.463 nan 8.190 nan 0.000 0.468 55 A N -0.585 122.308 122.820 0.122 0.000 2.594 55 A HA 0.796 5.107 4.320 -0.014 0.000 0.295 55 A C -3.300 174.428 177.584 0.241 0.000 1.071 55 A CA -1.732 50.388 52.037 0.138 0.000 0.685 55 A CB 1.160 20.181 19.000 0.036 0.000 1.285 55 A HN 0.138 nan 8.150 nan 0.000 0.405 56 P HA 0.351 nan 4.420 nan 0.000 0.266 56 P C 0.958 178.363 177.300 0.175 0.000 1.215 56 P CA 2.097 65.289 63.100 0.154 0.000 0.763 56 P CB 0.688 32.456 31.700 0.114 0.000 0.806 57 G N 2.282 111.101 108.800 0.031 0.000 2.176 57 G HA2 -0.248 3.704 3.960 -0.014 0.000 0.232 57 G HA3 -0.248 3.704 3.960 -0.014 0.000 0.232 57 G C -0.396 174.222 174.900 -0.470 0.000 0.986 57 G CA -0.465 44.522 45.100 -0.188 0.000 0.643 57 G HN 0.471 nan 8.290 nan 0.000 0.522 58 Y N 0.222 120.503 120.300 -0.031 0.000 2.749 58 Y HA 0.555 5.097 4.550 -0.014 0.000 0.343 58 Y C 0.175 176.000 175.900 -0.125 0.000 1.015 58 Y CA -0.849 57.170 58.100 -0.135 0.000 1.270 58 Y CB 1.703 40.104 38.460 -0.098 0.000 1.097 58 Y HN 0.082 nan 8.280 nan 0.000 0.571 59 V N 4.139 124.005 119.914 -0.080 0.000 2.383 59 V HA 0.311 4.423 4.120 -0.014 0.000 0.275 59 V C 0.065 176.106 176.094 -0.087 0.000 1.036 59 V CA -0.886 61.389 62.300 -0.042 0.000 0.889 59 V CB 1.405 33.221 31.823 -0.011 0.000 0.985 59 V HN 0.358 nan 8.190 nan 0.000 0.459 60 V N 4.695 124.533 119.914 -0.126 0.000 2.498 60 V HA 0.329 4.440 4.120 -0.014 0.000 0.279 60 V C 0.515 176.511 176.094 -0.163 0.000 1.048 60 V CA -0.065 62.080 62.300 -0.258 0.000 0.967 60 V CB 1.638 33.071 31.823 -0.650 0.000 0.988 60 V HN 0.963 nan 8.190 nan 0.000 0.473 61 T N 4.750 119.255 114.554 -0.081 0.000 2.779 61 T HA 0.568 4.909 4.350 -0.014 0.000 0.280 61 T C -0.405 174.319 174.700 0.040 0.000 0.987 61 T CA -0.379 61.740 62.100 0.030 0.000 0.966 61 T CB 1.491 70.433 68.868 0.124 0.000 0.933 61 T HN 0.351 nan 8.240 nan 0.000 0.442 62 V N 4.653 124.597 119.914 0.050 0.000 2.409 62 V HA 0.471 4.582 4.120 -0.014 0.000 0.291 62 V C -0.705 175.473 176.094 0.141 0.000 1.020 62 V CA -0.888 61.447 62.300 0.059 0.000 0.848 62 V CB 1.422 33.280 31.823 0.059 0.000 0.990 62 V HN 0.618 nan 8.190 nan 0.000 0.430 63 L N 4.271 125.603 121.223 0.181 0.000 2.307 63 L HA 0.708 5.040 4.340 -0.014 0.000 0.284 63 L C 0.324 177.319 176.870 0.207 0.000 1.023 63 L CA 0.428 55.388 54.840 0.200 0.000 0.810 63 L CB 2.048 44.262 42.059 0.258 0.000 1.231 63 L HN 0.691 nan 8.230 nan 0.000 0.423 64 T N 2.170 116.848 114.554 0.207 0.000 2.848 64 T HA 0.288 4.630 4.350 -0.014 0.000 0.285 64 T C -1.549 173.283 174.700 0.221 0.000 0.995 64 T CA -0.266 61.968 62.100 0.224 0.000 0.970 64 T CB 1.068 70.114 68.868 0.297 0.000 0.976 64 T HN 0.439 nan 8.240 nan 0.000 0.441 65 W N 7.083 128.352 121.300 -0.052 0.000 2.394 65 W HA 0.485 5.136 4.660 -0.015 0.000 0.312 65 W C -3.020 173.454 176.519 -0.076 0.000 0.981 65 W CA -3.249 54.072 57.345 -0.040 0.000 1.519 65 W CB 0.150 29.602 29.460 -0.013 0.000 1.304 65 W HN 0.369 nan 8.180 nan 0.000 0.412 66 P HA 0.155 nan 4.420 nan 0.000 0.268 66 P C 0.572 177.716 177.300 -0.261 0.000 1.204 66 P CA 0.535 63.583 63.100 -0.087 0.000 0.768 66 P CB 0.888 32.591 31.700 0.005 0.000 0.842 67 G N 1.052 109.694 108.800 -0.263 0.000 2.588 67 G HA2 0.277 4.228 3.960 -0.014 0.000 0.281 67 G HA3 0.277 4.228 3.960 -0.014 0.000 0.281 67 G C 1.048 175.838 174.900 -0.183 0.000 1.236 67 G CA -0.125 44.805 45.100 -0.283 0.000 0.969 67 G HN 0.489 nan 8.290 nan 0.000 0.504 68 T N -2.538 111.918 114.554 -0.165 0.000 3.085 68 T HA 0.012 4.354 4.350 -0.014 0.000 0.263 68 T C 0.900 175.557 174.700 -0.071 0.000 1.127 68 T CA 0.560 62.597 62.100 -0.105 0.000 1.103 68 T CB 0.053 68.863 68.868 -0.097 0.000 0.921 68 T HN 0.322 nan 8.240 nan 0.000 0.510 69 N N 2.120 120.778 118.700 -0.069 0.000 2.904 69 N HA 0.302 5.034 4.740 -0.014 0.000 0.257 69 N C -2.317 173.164 175.510 -0.048 0.000 1.363 69 N CA -2.256 50.765 53.050 -0.048 0.000 0.856 69 N CB 1.796 40.259 38.487 -0.039 0.000 1.166 69 N HN 0.101 nan 8.380 nan 0.000 0.499 70 P HA -0.010 nan 4.420 nan 0.000 0.242 70 P C 0.942 178.229 177.300 -0.022 0.000 1.197 70 P CA 0.761 63.839 63.100 -0.037 0.000 0.765 70 P CB 0.030 31.714 31.700 -0.027 0.000 0.936 71 T N -3.383 111.159 114.554 -0.021 0.000 3.067 71 T HA 0.095 4.437 4.350 -0.014 0.000 0.261 71 T C 0.992 175.681 174.700 -0.018 0.000 1.110 71 T CA -0.062 62.028 62.100 -0.016 0.000 1.113 71 T CB -0.669 68.190 68.868 -0.016 0.000 0.917 71 T HN -0.037 nan 8.240 nan 0.000 0.499 72 L N 2.453 123.662 121.223 -0.023 0.000 2.467 72 L HA 0.240 4.572 4.340 -0.014 0.000 0.270 72 L C 0.709 177.568 176.870 -0.017 0.000 1.205 72 L CA -0.590 54.237 54.840 -0.022 0.000 0.828 72 L CB 0.294 42.336 42.059 -0.028 0.000 1.101 72 L HN 0.167 nan 8.230 nan 0.000 0.479 73 S N 0.523 116.216 115.700 -0.011 0.000 2.579 73 S HA 0.167 4.629 4.470 -0.014 0.000 0.275 73 S C 0.170 174.772 174.600 0.003 0.000 1.345 73 S CA -0.800 57.398 58.200 -0.003 0.000 1.031 73 S CB 1.071 64.272 63.200 0.002 0.000 0.892 73 S HN 0.739 nan 8.310 nan 0.000 0.529 74 S N 1.409 117.121 115.700 0.020 0.000 2.713 74 S HA 0.595 5.057 4.470 -0.014 0.000 0.283 74 S C -0.371 174.253 174.600 0.041 0.000 1.161 74 S CA -0.920 57.289 58.200 0.016 0.000 0.999 74 S CB 0.350 63.605 63.200 0.092 0.000 1.039 74 S HN 0.440 nan 8.310 nan 0.000 0.548 75 I N 1.793 122.370 120.570 0.012 0.000 2.315 75 I HA 0.320 4.481 4.170 -0.014 0.000 0.291 75 I C -0.332 175.787 176.117 0.003 0.000 1.006 75 I CA -0.730 60.594 61.300 0.040 0.000 1.265 75 I CB 0.529 38.542 38.000 0.022 0.000 1.387 75 I HN 0.616 nan 8.210 nan 0.000 0.475 76 L N 7.073 128.282 121.223 -0.023 0.000 2.282 76 L HA 0.460 4.792 4.340 -0.014 0.000 0.288 76 L C -0.288 176.458 176.870 -0.207 0.000 1.033 76 L CA -0.548 54.254 54.840 -0.064 0.000 0.807 76 L CB 1.190 43.236 42.059 -0.021 0.000 1.209 76 L HN 0.354 nan 8.230 nan 0.000 0.423 77 L N 4.703 125.716 121.223 -0.350 0.000 2.297 77 L HA 0.394 4.726 4.340 -0.014 0.000 0.277 77 L C -0.273 176.231 176.870 -0.609 0.000 1.040 77 L CA -0.093 54.281 54.840 -0.778 0.000 0.867 77 L CB 0.475 41.746 42.059 -1.313 0.000 1.244 77 L HN 0.665 nan 8.230 nan 0.000 0.433 78 N N 1.495 120.070 118.700 -0.209 0.000 2.430 78 N HA 0.717 5.448 4.740 -0.014 0.000 0.298 78 N C -0.701 174.890 175.510 0.135 0.000 1.130 78 N CA -0.510 52.493 53.050 -0.078 0.000 0.894 78 N CB 2.025 40.495 38.487 -0.029 0.000 1.209 78 N HN 0.552 nan 8.380 nan 0.000 0.503 79 S N -0.748 114.978 115.700 0.043 0.000 2.587 79 S HA 0.328 4.789 4.470 -0.014 0.000 0.269 79 S C -1.489 173.204 174.600 0.155 0.000 1.154 79 S CA -1.082 57.188 58.200 0.117 0.000 0.824 79 S CB 1.022 64.314 63.200 0.154 0.000 1.118 79 S HN 0.767 nan 8.310 nan 0.000 0.462 80 H N -1.420 117.754 119.070 0.174 0.000 2.499 80 H HA 0.749 5.296 4.556 -0.015 0.000 0.340 80 H C 1.001 176.511 175.328 0.303 0.000 1.148 80 H CA -0.195 55.967 56.048 0.190 0.000 1.215 80 H CB 1.419 31.263 29.762 0.136 0.000 1.529 80 H HN 0.747 nan 8.280 nan 0.000 0.510 81 T N -1.326 113.510 114.554 0.470 0.000 3.037 81 T HA -0.001 4.340 4.350 -0.014 0.000 0.251 81 T C 0.362 175.332 174.700 0.451 0.000 1.079 81 T CA 0.013 62.428 62.100 0.526 0.000 1.067 81 T CB -0.338 68.908 68.868 0.630 0.000 0.948 81 T HN 0.782 nan 8.240 nan 0.000 0.496 82 D N 2.513 123.230 120.400 0.530 0.000 2.329 82 D HA 0.396 5.027 4.640 -0.014 0.000 0.246 82 D C 0.218 176.725 176.300 0.344 0.000 1.111 82 D CA -0.629 53.593 54.000 0.370 0.000 0.941 82 D CB 1.801 42.813 40.800 0.353 0.000 1.169 82 D HN 0.352 nan 8.370 nan 0.000 0.441 83 V N -1.963 118.071 119.914 0.201 0.000 3.040 83 V HA 0.623 4.735 4.120 -0.014 0.000 0.312 83 V C 0.495 176.672 176.094 0.138 0.000 1.115 83 V CA -1.138 61.280 62.300 0.196 0.000 0.998 83 V CB 1.151 33.081 31.823 0.179 0.000 1.042 83 V HN 0.629 nan 8.190 nan 0.000 0.433 84 V N -0.393 119.595 119.914 0.122 0.000 3.185 84 V HA 0.549 4.660 4.120 -0.014 0.000 0.305 84 V C -2.017 174.120 176.094 0.072 0.000 1.090 84 V CA -1.195 61.149 62.300 0.073 0.000 1.107 84 V CB -0.215 31.637 31.823 0.049 0.000 1.061 84 V HN 0.889 nan 8.190 nan 0.000 0.480 85 P HA 0.376 nan 4.420 nan 0.000 0.274 85 P C -0.598 176.690 177.300 -0.019 0.000 1.264 85 P CA -0.042 63.065 63.100 0.011 0.000 0.795 85 P CB 0.420 32.102 31.700 -0.029 0.000 1.064 86 V N -3.559 116.345 119.914 -0.016 0.000 2.962 86 V HA 0.593 4.705 4.120 -0.014 0.000 0.313 86 V C -1.148 174.972 176.094 0.043 0.000 1.099 86 V CA -0.773 61.530 62.300 0.004 0.000 0.971 86 V CB 1.790 33.546 31.823 -0.112 0.000 1.028 86 V HN 0.117 nan 8.190 nan 0.000 0.430 87 F N 2.990 123.104 119.950 0.273 0.000 2.291 87 F HA 0.510 5.028 4.527 -0.014 0.000 0.368 87 F C 1.456 177.380 175.800 0.206 0.000 1.085 87 F CA -1.462 56.654 58.000 0.194 0.000 1.165 87 F CB 1.278 40.444 39.000 0.276 0.000 1.429 87 F HN 0.818 nan 8.300 nan 0.000 0.503 88 K N 1.444 121.968 120.400 0.207 0.000 2.283 88 K HA -0.130 4.182 4.320 -0.014 0.000 0.202 88 K C 1.316 178.006 176.600 0.150 0.000 1.048 88 K CA 1.382 57.706 56.287 0.063 0.000 0.948 88 K CB -0.146 32.306 32.500 -0.079 0.000 0.742 88 K HN 0.496 nan 8.250 nan 0.000 0.458 89 E N 1.577 121.802 120.200 0.041 0.000 2.267 89 E HA -0.233 4.108 4.350 -0.014 0.000 0.197 89 E C 0.661 177.248 176.600 -0.021 0.000 0.998 89 E CA 1.401 57.764 56.400 -0.063 0.000 0.830 89 E CB -0.541 29.039 29.700 -0.200 0.000 0.751 89 E HN 0.714 nan 8.360 nan 0.000 0.491 90 H N -1.537 117.695 119.070 0.270 0.000 2.539 90 H HA 0.160 4.708 4.556 -0.014 0.000 0.269 90 H C -0.332 175.076 175.328 0.134 0.000 0.980 90 H CA -0.510 55.646 56.048 0.180 0.000 1.152 90 H CB 0.070 29.933 29.762 0.168 0.000 1.407 90 H HN 0.063 nan 8.280 nan 0.000 0.564 91 W N 0.065 121.414 121.300 0.081 0.000 2.448 91 W HA 0.251 4.903 4.660 -0.014 0.000 0.339 91 W C 1.151 177.620 176.519 -0.083 0.000 1.124 91 W CA -0.530 56.832 57.345 0.028 0.000 1.262 91 W CB 1.349 30.820 29.460 0.019 0.000 1.251 91 W HN -0.141 nan 8.180 nan 0.000 0.597 92 S N 0.252 115.970 115.700 0.030 0.000 2.436 92 S HA -0.024 4.438 4.470 -0.014 0.000 0.228 92 S C -0.031 174.150 174.600 -0.699 0.000 1.014 92 S CA 0.756 58.745 58.200 -0.352 0.000 0.950 92 S CB -0.310 62.611 63.200 -0.464 0.000 0.784 92 S HN 0.326 nan 8.310 nan 0.000 0.504 93 H N 0.261 119.309 119.070 -0.036 0.000 2.895 93 H HA 0.237 4.784 4.556 -0.014 0.000 0.373 93 H C -1.268 174.091 175.328 0.051 0.000 1.174 93 H CA -1.190 54.791 56.048 -0.111 0.000 1.144 93 H CB 0.905 30.518 29.762 -0.249 0.000 1.793 93 H HN 0.055 nan 8.280 nan 0.000 0.551 94 D N 3.311 123.749 120.400 0.063 0.000 2.520 94 D HA -0.034 4.598 4.640 -0.014 0.000 0.243 94 D C -1.383 174.789 176.300 -0.214 0.000 1.160 94 D CA -1.158 52.801 54.000 -0.068 0.000 0.877 94 D CB 1.020 41.799 40.800 -0.035 0.000 1.150 94 D HN 0.234 nan 8.370 nan 0.000 0.494 95 P HA -0.092 nan 4.420 nan 0.000 0.225 95 P C 0.557 177.166 177.300 -1.152 0.000 1.148 95 P CA 0.796 63.150 63.100 -1.244 0.000 0.779 95 P CB -0.022 30.343 31.700 -2.224 0.000 0.780 96 F N -0.742 119.044 119.950 -0.274 0.000 2.654 96 F HA 0.262 4.780 4.527 -0.014 0.000 0.303 96 F C 2.131 177.853 175.800 -0.130 0.000 1.099 96 F CA -0.287 57.593 58.000 -0.199 0.000 1.270 96 F CB -0.155 38.725 39.000 -0.201 0.000 1.024 96 F HN -0.086 nan 8.300 nan 0.000 0.548 97 E N 1.313 121.504 120.200 -0.015 0.000 2.230 97 E HA 0.126 4.467 4.350 -0.014 0.000 0.192 97 E C 1.444 178.051 176.600 0.013 0.000 0.987 97 E CA 0.828 57.244 56.400 0.027 0.000 0.841 97 E CB 0.074 29.813 29.700 0.064 0.000 0.783 97 E HN 0.143 nan 8.360 nan 0.000 0.481 98 A N 0.405 123.213 122.820 -0.019 0.000 2.745 98 A HA -0.251 4.061 4.320 -0.014 0.000 0.296 98 A C 0.108 177.699 177.584 0.011 0.000 1.500 98 A CA 0.712 52.719 52.037 -0.051 0.000 0.766 98 A CB -2.863 16.035 19.000 -0.170 0.000 1.030 98 A HN 0.523 nan 8.150 nan 0.000 0.489 99 F N 0.210 120.123 119.950 -0.062 0.000 2.607 99 F HA 0.381 4.899 4.527 -0.015 0.000 0.374 99 F C 0.765 176.519 175.800 -0.077 0.000 1.104 99 F CA 1.376 59.300 58.000 -0.127 0.000 1.296 99 F CB 0.441 39.258 39.000 -0.306 0.000 1.085 99 F HN 0.389 nan 8.300 nan 0.000 0.584 100 K N 5.524 125.454 120.400 -0.784 0.000 2.307 100 K HA 0.235 4.547 4.320 -0.014 0.000 0.263 100 K C -0.900 175.218 176.600 -0.804 0.000 0.973 100 K CA -0.951 55.045 56.287 -0.484 0.000 0.846 100 K CB 0.612 32.946 32.500 -0.277 0.000 1.100 100 K HN 0.743 nan 8.250 nan 0.000 0.438 101 D N 2.000 122.242 120.400 -0.262 0.000 2.398 101 D HA -0.051 4.581 4.640 -0.014 0.000 0.247 101 D C 0.857 177.154 176.300 -0.005 0.000 1.227 101 D CA -0.322 53.656 54.000 -0.036 0.000 0.980 101 D CB 0.999 42.010 40.800 0.350 0.000 1.106 101 D HN 0.402 nan 8.370 nan 0.000 0.493 102 S N -1.208 114.538 115.700 0.078 0.000 2.515 102 S HA -0.113 4.348 4.470 -0.014 0.000 0.231 102 S C 1.036 175.677 174.600 0.068 0.000 0.987 102 S CA 0.434 58.664 58.200 0.051 0.000 0.936 102 S CB -0.551 62.692 63.200 0.072 0.000 0.766 102 S HN 0.589 nan 8.310 nan 0.000 0.528 103 E N 0.624 120.908 120.200 0.140 0.000 2.479 103 E HA 0.308 4.650 4.350 -0.014 0.000 0.193 103 E C 1.151 177.728 176.600 -0.038 0.000 1.049 103 E CA 0.197 56.678 56.400 0.135 0.000 0.870 103 E CB 0.062 29.954 29.700 0.321 0.000 0.944 103 E HN 0.698 nan 8.360 nan 0.000 0.492 104 G N 0.729 109.503 108.800 -0.044 0.000 2.176 104 G HA2 -0.270 3.682 3.960 -0.014 0.000 0.232 104 G HA3 -0.270 3.682 3.960 -0.014 0.000 0.232 104 G C -0.303 174.473 174.900 -0.207 0.000 0.986 104 G CA -0.418 44.582 45.100 -0.167 0.000 0.643 104 G HN 0.231 nan 8.290 nan 0.000 0.522 105 Y N 0.416 120.762 120.300 0.077 0.000 2.336 105 Y HA 0.615 5.157 4.550 -0.015 0.000 0.335 105 Y C 1.142 177.119 175.900 0.129 0.000 1.046 105 Y CA -0.602 57.548 58.100 0.084 0.000 1.198 105 Y CB 0.782 39.301 38.460 0.099 0.000 1.182 105 Y HN 0.116 nan 8.280 nan 0.000 0.502 106 I N 4.615 125.298 120.570 0.188 0.000 2.312 106 I HA 0.169 4.330 4.170 -0.014 0.000 0.290 106 I C -1.010 175.198 176.117 0.151 0.000 1.008 106 I CA -0.661 60.723 61.300 0.140 0.000 1.226 106 I CB 0.426 38.443 38.000 0.027 0.000 1.371 106 I HN 0.473 nan 8.210 nan 0.000 0.468 107 Y N 5.543 125.922 120.300 0.133 0.000 2.341 107 Y HA 0.709 5.251 4.550 -0.013 0.000 0.340 107 Y C 0.376 176.372 175.900 0.161 0.000 0.997 107 Y CA -0.439 57.798 58.100 0.227 0.000 1.149 107 Y CB 1.511 40.197 38.460 0.377 0.000 1.171 107 Y HN 0.631 nan 8.280 nan 0.000 0.494 108 A N 2.949 125.927 122.820 0.263 0.000 2.594 108 A HA 0.628 4.940 4.320 -0.014 0.000 0.296 108 A C -1.328 176.273 177.584 0.028 0.000 1.056 108 A CA -1.119 50.916 52.037 -0.004 0.000 0.693 108 A CB 1.047 19.937 19.000 -0.185 0.000 1.278 108 A HN 0.610 nan 8.150 nan 0.000 0.408 109 R N 0.785 121.061 120.500 -0.374 0.000 2.421 109 R HA 0.467 4.798 4.340 -0.014 0.000 0.305 109 R C 1.222 177.454 176.300 -0.112 0.000 1.039 109 R CA 1.833 57.813 56.100 -0.199 0.000 1.003 109 R CB -0.230 29.749 30.300 -0.535 0.000 0.959 109 R HN 2.422 nan 8.270 nan 0.000 0.427 110 G N 2.432 111.251 108.800 0.033 0.000 2.195 110 G HA2 -0.305 3.646 3.960 -0.014 0.000 0.224 110 G HA3 -0.305 3.646 3.960 -0.014 0.000 0.224 110 G C 0.881 175.840 174.900 0.099 0.000 0.990 110 G CA 0.299 45.427 45.100 0.047 0.000 0.639 110 G HN 0.853 nan 8.290 nan 0.000 0.514 111 A N -0.080 122.798 122.820 0.098 0.000 1.972 111 A HA 0.113 4.425 4.320 -0.014 0.000 0.219 111 A C 2.169 179.913 177.584 0.267 0.000 1.169 111 A CA 2.291 54.461 52.037 0.220 0.000 0.635 111 A CB -0.252 18.825 19.000 0.129 0.000 0.810 111 A HN 0.598 nan 8.150 nan 0.000 0.446 112 Q N -1.857 118.033 119.800 0.149 0.000 2.324 112 Q HA 0.036 4.368 4.340 -0.014 0.000 0.207 112 Q C -0.308 175.749 176.000 0.094 0.000 0.928 112 Q CA 0.681 56.548 55.803 0.107 0.000 0.890 112 Q CB 0.456 29.238 28.738 0.072 0.000 1.001 112 Q HN 0.519 nan 8.270 nan 0.000 0.517 113 D N 0.588 121.052 120.400 0.106 0.000 2.408 113 D HA 0.198 4.830 4.640 -0.014 0.000 0.261 113 D C -0.390 175.963 176.300 0.089 0.000 1.190 113 D CA -0.279 53.789 54.000 0.114 0.000 0.910 113 D CB 0.442 41.336 40.800 0.156 0.000 1.097 113 D HN 0.178 nan 8.370 nan 0.000 0.522 114 M N 0.774 120.349 119.600 -0.042 0.000 3.262 114 M HA 0.349 4.820 4.480 -0.014 0.000 0.450 114 M C 0.216 176.532 176.300 0.028 0.000 1.524 114 M CA -0.627 54.643 55.300 -0.050 0.000 0.770 114 M CB 0.837 33.343 32.600 -0.157 0.000 1.459 114 M HN -0.154 nan 8.290 nan 0.000 0.517 115 K N 0.809 121.292 120.400 0.139 0.000 2.283 115 K HA -0.058 4.254 4.320 -0.014 0.000 0.202 115 K C 2.014 178.838 176.600 0.372 0.000 1.048 115 K CA 1.687 58.175 56.287 0.335 0.000 0.948 115 K CB -0.192 32.409 32.500 0.168 0.000 0.742 115 K HN 0.824 nan 8.250 nan 0.000 0.458 116 C N -0.447 118.988 119.300 0.224 0.000 2.398 116 C HA -0.105 4.347 4.460 -0.014 0.000 0.276 116 C C 2.478 177.324 174.990 -0.241 0.000 1.222 116 C CA 0.261 59.112 59.018 -0.278 0.000 1.746 116 C CB -1.189 26.368 27.740 -0.305 0.000 2.039 116 C HN 0.106 nan 8.230 nan 0.000 0.470 117 V N 1.794 121.594 119.914 -0.190 0.000 2.343 117 V HA -0.178 3.934 4.120 -0.014 0.000 0.247 117 V C 2.929 178.715 176.094 -0.513 0.000 1.051 117 V CA 2.520 64.582 62.300 -0.397 0.000 1.036 117 V CB -0.936 30.646 31.823 -0.402 0.000 0.654 117 V HN 0.697 nan 8.190 nan 0.000 0.451 118 S N 0.168 115.793 115.700 -0.126 0.000 2.370 118 S HA -0.147 4.315 4.470 -0.014 0.000 0.226 118 S C 1.888 176.639 174.600 0.251 0.000 1.033 118 S CA 1.490 59.815 58.200 0.208 0.000 1.011 118 S CB -0.277 63.254 63.200 0.553 0.000 0.852 118 S HN 0.405 nan 8.310 nan 0.000 0.457 119 I N 1.810 122.489 120.570 0.181 0.000 2.439 119 I HA -0.102 4.059 4.170 -0.014 0.000 0.251 119 I C 2.397 178.553 176.117 0.064 0.000 1.139 119 I CA 1.115 62.515 61.300 0.167 0.000 1.438 119 I CB -1.509 36.622 38.000 0.218 0.000 1.085 119 I HN 0.370 nan 8.210 nan 0.000 0.427 120 Q N -0.221 119.536 119.800 -0.071 0.000 2.084 120 Q HA -0.222 4.109 4.340 -0.014 0.000 0.202 120 Q C 2.271 178.325 176.000 0.091 0.000 0.978 120 Q CA 1.638 57.404 55.803 -0.061 0.000 0.844 120 Q CB -0.242 28.401 28.738 -0.158 0.000 0.898 120 Q HN 0.409 nan 8.270 nan 0.000 0.426 121 Y N 0.547 120.892 120.300 0.076 0.000 2.145 121 Y HA -0.201 4.340 4.550 -0.015 0.000 0.286 121 Y C 2.059 178.024 175.900 0.108 0.000 1.145 121 Y CA 0.771 58.923 58.100 0.087 0.000 1.148 121 Y CB -0.695 37.824 38.460 0.099 0.000 0.981 121 Y HN 0.083 nan 8.280 nan 0.000 0.507 122 L N -0.449 120.973 121.223 0.332 0.000 2.046 122 L HA -0.180 4.152 4.340 -0.014 0.000 0.208 122 L C 2.392 179.334 176.870 0.121 0.000 1.077 122 L CA 1.365 56.339 54.840 0.223 0.000 0.747 122 L CB -0.397 41.792 42.059 0.216 0.000 0.896 122 L HN 0.145 nan 8.230 nan 0.000 0.432 123 E N -0.022 120.244 120.200 0.111 0.000 2.152 123 E HA -0.118 4.223 4.350 -0.014 0.000 0.192 123 E C 2.269 178.906 176.600 0.061 0.000 0.983 123 E CA 1.141 57.585 56.400 0.072 0.000 0.818 123 E CB -0.075 29.668 29.700 0.071 0.000 0.758 123 E HN 0.455 nan 8.360 nan 0.000 0.467 124 A N 1.052 123.922 122.820 0.084 0.000 1.898 124 A HA -0.117 4.195 4.320 -0.014 0.000 0.216 124 A C 2.591 180.224 177.584 0.081 0.000 1.181 124 A CA 1.222 53.308 52.037 0.082 0.000 0.620 124 A CB -0.652 18.412 19.000 0.107 0.000 0.819 124 A HN 0.118 nan 8.150 nan 0.000 0.442 125 V N 0.170 120.135 119.914 0.086 0.000 2.295 125 V HA -0.262 3.850 4.120 -0.014 0.000 0.246 125 V C 2.676 178.653 176.094 -0.194 0.000 1.049 125 V CA 2.321 64.618 62.300 -0.004 0.000 1.024 125 V CB -0.790 31.044 31.823 0.019 0.000 0.648 125 V HN 0.692 nan 8.190 nan 0.000 0.447 126 R N 0.007 120.439 120.500 -0.112 0.000 2.083 126 R HA -0.194 4.138 4.340 -0.014 0.000 0.237 126 R C 2.527 178.766 176.300 -0.100 0.000 1.137 126 R CA 1.864 57.883 56.100 -0.135 0.000 0.951 126 R CB -0.209 30.055 30.300 -0.060 0.000 0.851 126 R HN 0.427 nan 8.270 nan 0.000 0.434 127 R N 0.143 120.625 120.500 -0.030 0.000 2.073 127 R HA -0.093 4.238 4.340 -0.014 0.000 0.234 127 R C 2.466 178.782 176.300 0.027 0.000 1.134 127 R CA 1.663 57.769 56.100 0.010 0.000 0.952 127 R CB -0.393 29.928 30.300 0.035 0.000 0.850 127 R HN 0.257 nan 8.270 nan 0.000 0.433 128 L N 0.632 121.868 121.223 0.022 0.000 2.056 128 L HA -0.172 4.159 4.340 -0.014 0.000 0.207 128 L C 2.635 179.612 176.870 0.177 0.000 1.078 128 L CA 1.372 56.269 54.840 0.095 0.000 0.749 128 L CB -0.315 41.921 42.059 0.295 0.000 0.901 128 L HN 0.163 nan 8.230 nan 0.000 0.433 129 K N -0.289 120.011 120.400 -0.167 0.000 2.031 129 K HA -0.146 4.166 4.320 -0.014 0.000 0.205 129 K C 2.044 178.594 176.600 -0.083 0.000 1.049 129 K CA 1.116 57.224 56.287 -0.298 0.000 0.939 129 K CB -0.017 31.886 32.500 -0.997 0.000 0.717 129 K HN 0.071 nan 8.250 nan 0.000 0.438 130 V N 1.634 121.496 119.914 -0.087 0.000 2.809 130 V HA -0.135 3.977 4.120 -0.014 0.000 0.256 130 V C 0.976 177.084 176.094 0.023 0.000 1.080 130 V CA 1.698 63.975 62.300 -0.037 0.000 1.102 130 V CB -0.251 31.544 31.823 -0.047 0.000 0.705 130 V HN 0.343 nan 8.190 nan 0.000 0.475 131 E N -0.199 120.055 120.200 0.090 0.000 2.502 131 E HA 0.227 4.568 4.350 -0.014 0.000 0.194 131 E C 1.386 178.041 176.600 0.092 0.000 1.062 131 E CA 0.539 57.017 56.400 0.130 0.000 0.867 131 E CB 0.180 30.014 29.700 0.224 0.000 0.888 131 E HN 0.674 nan 8.360 nan 0.000 0.510 132 G N 1.642 110.496 108.800 0.090 0.000 2.131 132 G HA2 -0.222 3.729 3.960 -0.014 0.000 0.223 132 G HA3 -0.222 3.729 3.960 -0.014 0.000 0.223 132 G C -0.133 174.739 174.900 -0.046 0.000 0.990 132 G CA -0.371 44.733 45.100 0.007 0.000 0.671 132 G HN 0.381 nan 8.290 nan 0.000 0.521 133 H N 0.236 119.325 119.070 0.031 0.000 2.551 133 H HA 0.602 5.150 4.556 -0.014 0.000 0.358 133 H C 0.415 175.554 175.328 -0.315 0.000 1.151 133 H CA -0.004 55.989 56.048 -0.092 0.000 1.374 133 H CB 0.897 30.662 29.762 0.006 0.000 1.473 133 H HN 0.108 nan 8.280 nan 0.000 0.574 134 R N 2.068 122.268 120.500 -0.501 0.000 2.651 134 R HA 0.339 4.671 4.340 -0.014 0.000 0.278 134 R C -1.261 174.520 176.300 -0.865 0.000 1.010 134 R CA -0.662 55.011 56.100 -0.711 0.000 0.896 134 R CB 1.542 31.662 30.300 -0.301 0.000 1.211 134 R HN 0.472 nan 8.270 nan 0.000 0.456 135 F N 1.373 121.150 119.950 -0.287 0.000 2.579 135 F HA 0.440 4.959 4.527 -0.013 0.000 0.324 135 F C -1.277 174.386 175.800 -0.229 0.000 1.058 135 F CA -2.171 55.692 58.000 -0.229 0.000 0.944 135 F CB 1.541 40.383 39.000 -0.265 0.000 1.245 135 F HN 0.257 nan 8.300 nan 0.000 0.477 136 P HA -0.078 nan 4.420 nan 0.000 0.215 136 P C -0.265 176.996 177.300 -0.065 0.000 1.157 136 P CA 1.381 64.461 63.100 -0.034 0.000 0.863 136 P CB 0.206 31.897 31.700 -0.015 0.000 0.787 137 R N -0.232 120.237 120.500 -0.051 0.000 2.357 137 R HA 0.336 4.667 4.340 -0.014 0.000 0.296 137 R C 0.157 176.371 176.300 -0.144 0.000 1.052 137 R CA -0.248 55.803 56.100 -0.082 0.000 0.988 137 R CB 0.126 30.390 30.300 -0.060 0.000 1.025 137 R HN -0.031 nan 8.270 nan 0.000 0.469 138 T N 3.420 117.871 114.554 -0.172 0.000 2.946 138 T HA 0.109 4.451 4.350 -0.014 0.000 0.311 138 T C 0.548 175.082 174.700 -0.277 0.000 1.063 138 T CA 0.342 62.283 62.100 -0.265 0.000 1.139 138 T CB 0.284 68.978 68.868 -0.289 0.000 0.994 138 T HN 0.314 nan 8.240 nan 0.000 0.547 139 I N 3.360 123.775 120.570 -0.259 0.000 2.404 139 I HA 0.299 4.461 4.170 -0.014 0.000 0.293 139 I C -0.021 175.956 176.117 -0.233 0.000 0.992 139 I CA -0.815 60.393 61.300 -0.152 0.000 1.149 139 I CB 1.163 39.199 38.000 0.059 0.000 1.315 139 I HN 0.548 nan 8.210 nan 0.000 0.446 140 H N 7.126 126.194 119.070 -0.003 0.000 2.489 140 H HA 0.481 5.028 4.556 -0.014 0.000 0.343 140 H C -0.790 174.465 175.328 -0.121 0.000 1.086 140 H CA -0.668 55.369 56.048 -0.018 0.000 1.198 140 H CB 2.057 31.811 29.762 -0.014 0.000 1.490 140 H HN 0.396 nan 8.280 nan 0.000 0.504 141 M N 2.525 122.105 119.600 -0.032 0.000 2.113 141 M HA 0.216 4.688 4.480 -0.014 0.000 0.352 141 M C -0.209 175.790 176.300 -0.501 0.000 1.170 141 M CA -0.225 54.872 55.300 -0.339 0.000 1.053 141 M CB 1.023 33.467 32.600 -0.260 0.000 1.601 141 M HN 0.389 nan 8.290 nan 0.000 0.459 142 T N 3.906 118.097 114.554 -0.605 0.000 2.779 142 T HA 0.595 4.937 4.350 -0.014 0.000 0.280 142 T C -0.910 173.348 174.700 -0.737 0.000 0.987 142 T CA -0.348 61.457 62.100 -0.492 0.000 0.966 142 T CB 0.497 69.239 68.868 -0.210 0.000 0.933 142 T HN 0.266 nan 8.240 nan 0.000 0.442 143 F N 2.959 122.747 119.950 -0.270 0.000 2.382 143 F HA 0.510 5.028 4.527 -0.014 0.000 0.361 143 F C 0.335 176.020 175.800 -0.191 0.000 1.109 143 F CA -1.165 56.665 58.000 -0.284 0.000 1.031 143 F CB 1.162 39.731 39.000 -0.717 0.000 1.234 143 F HN 0.342 nan 8.300 nan 0.000 0.445 144 V N 2.067 121.996 119.914 0.026 0.000 2.630 144 V HA 0.771 4.882 4.120 -0.014 0.000 0.305 144 V C -2.573 173.560 176.094 0.065 0.000 1.046 144 V CA -2.612 59.666 62.300 -0.036 0.000 0.934 144 V CB 1.720 33.500 31.823 -0.072 0.000 1.003 144 V HN 0.402 nan 8.190 nan 0.000 0.451 145 P HA 0.315 nan 4.420 nan 0.000 0.277 145 P C -0.241 177.109 177.300 0.083 0.000 1.271 145 P CA 0.389 63.431 63.100 -0.096 0.000 0.795 145 P CB 0.655 31.955 31.700 -0.667 0.000 1.101 146 D N -2.271 118.274 120.400 0.242 0.000 3.006 146 D HA -0.156 4.476 4.640 -0.014 0.000 0.205 146 D C 1.081 177.380 176.300 -0.001 0.000 1.075 146 D CA 1.178 55.275 54.000 0.162 0.000 1.000 146 D CB -1.364 39.468 40.800 0.052 0.000 1.097 146 D HN 0.484 nan 8.370 nan 0.000 0.426 147 E N 0.546 120.709 120.200 -0.060 0.000 2.110 147 E HA -0.189 4.153 4.350 -0.014 0.000 0.193 147 E C 1.289 177.733 176.600 -0.259 0.000 0.988 147 E CA 1.092 57.351 56.400 -0.235 0.000 0.804 147 E CB 0.073 29.498 29.700 -0.457 0.000 0.745 147 E HN 0.497 nan 8.360 nan 0.000 0.458 148 E N 0.193 120.269 120.200 -0.205 0.000 2.478 148 E HA -0.063 4.279 4.350 -0.014 0.000 0.198 148 E C 1.596 178.155 176.600 -0.067 0.000 1.046 148 E CA 0.673 56.991 56.400 -0.137 0.000 0.870 148 E CB 0.448 30.117 29.700 -0.052 0.000 0.818 148 E HN 0.265 nan 8.360 nan 0.000 0.527 149 V N -4.354 115.527 119.914 -0.055 0.000 3.176 149 V HA 0.585 4.696 4.120 -0.014 0.000 0.332 149 V C 1.047 177.097 176.094 -0.074 0.000 1.414 149 V CA 0.225 62.512 62.300 -0.022 0.000 1.133 149 V CB 0.374 32.218 31.823 0.035 0.000 1.088 149 V HN 0.141 nan 8.190 nan 0.000 0.473 150 G N -0.415 108.267 108.800 -0.196 0.000 2.192 150 G HA2 0.121 4.073 3.960 -0.014 0.000 0.193 150 G HA3 0.121 4.073 3.960 -0.014 0.000 0.193 150 G C 1.240 175.714 174.900 -0.710 0.000 0.999 150 G CA 0.168 45.025 45.100 -0.406 0.000 0.659 150 G HN 1.965 nan 8.290 nan 0.000 0.503 151 G N -0.426 108.112 108.800 -0.436 0.000 2.148 151 G HA2 -0.320 3.631 3.960 -0.014 0.000 0.254 151 G HA3 -0.320 3.631 3.960 -0.014 0.000 0.254 151 G C 0.809 175.509 174.900 -0.333 0.000 0.981 151 G CA 1.362 46.261 45.100 -0.335 0.000 0.670 151 G HN 0.990 nan 8.290 nan 0.000 0.528 152 H N -0.061 118.942 119.070 -0.112 0.000 2.524 152 H HA 0.063 4.610 4.556 -0.015 0.000 0.282 152 H C 2.068 177.294 175.328 -0.169 0.000 1.016 152 H CA 1.479 57.454 56.048 -0.121 0.000 1.270 152 H CB 0.338 30.037 29.762 -0.105 0.000 1.394 152 H HN 0.641 nan 8.280 nan 0.000 0.568 153 Q N 0.065 119.754 119.800 -0.185 0.000 2.165 153 Q HA 0.286 4.618 4.340 -0.014 0.000 0.245 153 Q C 0.707 176.550 176.000 -0.262 0.000 0.841 153 Q CA -0.170 55.412 55.803 -0.368 0.000 1.078 153 Q CB 1.676 29.843 28.738 -0.952 0.000 1.169 153 Q HN 0.346 nan 8.270 nan 0.000 0.475 154 G N 0.235 108.952 108.800 -0.139 0.000 3.341 154 G HA2 0.054 4.006 3.960 -0.014 0.000 0.186 154 G HA3 0.054 4.006 3.960 -0.014 0.000 0.186 154 G C 0.480 175.352 174.900 -0.048 0.000 1.430 154 G CA -0.153 44.900 45.100 -0.079 0.000 0.961 154 G HN 0.126 nan 8.290 nan 0.000 0.767 155 M N 0.914 120.479 119.600 -0.059 0.000 2.213 155 M HA 0.108 4.580 4.480 -0.014 0.000 0.263 155 M C 2.073 178.331 176.300 -0.069 0.000 1.062 155 M CA 2.078 57.359 55.300 -0.032 0.000 1.105 155 M CB -0.354 32.215 32.600 -0.053 0.000 1.385 155 M HN 0.590 nan 8.290 nan 0.000 0.417 156 E N -0.389 119.754 120.200 -0.095 0.000 2.110 156 E HA -0.189 4.153 4.350 -0.014 0.000 0.193 156 E C 1.868 178.423 176.600 -0.074 0.000 0.988 156 E CA 1.298 57.644 56.400 -0.089 0.000 0.804 156 E CB -0.168 29.497 29.700 -0.058 0.000 0.745 156 E HN 0.598 nan 8.360 nan 0.000 0.458 157 L N -0.082 121.115 121.223 -0.042 0.000 2.109 157 L HA -0.088 4.244 4.340 -0.014 0.000 0.207 157 L C 2.372 179.232 176.870 -0.016 0.000 1.086 157 L CA 0.486 55.312 54.840 -0.023 0.000 0.760 157 L CB -0.365 41.695 42.059 0.001 0.000 0.910 157 L HN 0.211 nan 8.230 nan 0.000 0.437 158 F N 1.092 120.935 119.950 -0.178 0.000 2.216 158 F HA -0.173 4.345 4.527 -0.015 0.000 0.300 158 F C 2.251 177.815 175.800 -0.393 0.000 1.085 158 F CA 1.559 59.437 58.000 -0.203 0.000 1.326 158 F CB -0.256 38.637 39.000 -0.178 0.000 1.027 158 F HN -0.052 nan 8.300 nan 0.000 0.497 159 V N -1.795 117.731 119.914 -0.647 0.000 3.305 159 V HA -0.119 3.992 4.120 -0.014 0.000 0.269 159 V C 1.493 177.200 176.094 -0.645 0.000 1.157 159 V CA 1.362 62.939 62.300 -1.204 0.000 1.157 159 V CB -0.884 30.371 31.823 -0.946 0.000 0.772 159 V HN 0.320 nan 8.190 nan 0.000 0.498 160 Q N -0.032 119.563 119.800 -0.340 0.000 2.319 160 Q HA 0.265 4.597 4.340 -0.014 0.000 0.202 160 Q C 0.752 176.699 176.000 -0.088 0.000 0.896 160 Q CA 0.026 55.756 55.803 -0.121 0.000 0.942 160 Q CB 0.275 28.992 28.738 -0.034 0.000 1.083 160 Q HN 0.499 nan 8.270 nan 0.000 0.510 161 R N 0.833 121.205 120.500 -0.214 0.000 2.490 161 R HA 0.122 4.454 4.340 -0.014 0.000 0.278 161 R C -1.752 174.523 176.300 -0.040 0.000 1.069 161 R CA -1.893 54.150 56.100 -0.095 0.000 1.080 161 R CB -0.128 30.107 30.300 -0.108 0.000 1.030 161 R HN -0.019 nan 8.270 nan 0.000 0.491 162 P HA -0.096 nan 4.420 nan 0.000 0.218 162 P C 0.290 177.602 177.300 0.021 0.000 1.149 162 P CA 1.201 64.364 63.100 0.104 0.000 0.817 162 P CB 0.398 32.142 31.700 0.073 0.000 0.785 163 E N -1.002 119.194 120.200 -0.006 0.000 2.150 163 E HA -0.135 4.207 4.350 -0.014 0.000 0.193 163 E C 1.754 178.271 176.600 -0.139 0.000 0.985 163 E CA 0.765 57.160 56.400 -0.008 0.000 0.814 163 E CB -0.978 28.792 29.700 0.117 0.000 0.752 163 E HN 0.241 nan 8.360 nan 0.000 0.466 164 F N 0.915 120.534 119.950 -0.552 0.000 2.113 164 F HA -0.181 4.338 4.527 -0.014 0.000 0.297 164 F C 2.147 177.679 175.800 -0.446 0.000 1.103 164 F CA 1.585 59.102 58.000 -0.804 0.000 1.248 164 F CB -0.121 38.071 39.000 -1.347 0.000 0.999 164 F HN 0.078 nan 8.300 nan 0.000 0.475 165 H N 0.106 118.995 119.070 -0.301 0.000 2.387 165 H HA -0.062 4.485 4.556 -0.014 0.000 0.299 165 H C 2.350 177.499 175.328 -0.298 0.000 1.099 165 H CA 1.277 57.145 56.048 -0.300 0.000 1.315 165 H CB -0.899 28.803 29.762 -0.101 0.000 1.380 165 H HN 0.412 nan 8.280 nan 0.000 0.513 166 A N 1.066 123.814 122.820 -0.121 0.000 2.067 166 A HA -0.069 4.243 4.320 -0.014 0.000 0.219 166 A C 2.604 180.090 177.584 -0.163 0.000 1.158 166 A CA 0.596 52.571 52.037 -0.103 0.000 0.661 166 A CB -0.748 18.218 19.000 -0.057 0.000 0.801 166 A HN 0.298 nan 8.150 nan 0.000 0.452 167 L N -1.761 119.271 121.223 -0.318 0.000 2.191 167 L HA -0.086 4.245 4.340 -0.014 0.000 0.212 167 L C 0.759 177.523 176.870 -0.176 0.000 1.103 167 L CA 0.633 55.253 54.840 -0.367 0.000 0.769 167 L CB -0.438 41.261 42.059 -0.601 0.000 0.908 167 L HN 0.401 nan 8.230 nan 0.000 0.438 168 R N -0.180 120.178 120.500 -0.238 0.000 3.264 168 R HA -0.147 4.184 4.340 -0.014 0.000 0.251 168 R C 0.246 176.478 176.300 -0.113 0.000 0.971 168 R CA 0.200 56.216 56.100 -0.141 0.000 0.658 168 R CB -1.833 28.433 30.300 -0.058 0.000 1.095 168 R HN 0.372 nan 8.270 nan 0.000 0.443 169 A N 0.090 122.785 122.820 -0.208 0.000 2.520 169 A HA 0.364 4.676 4.320 -0.014 0.000 0.245 169 A C 1.453 179.024 177.584 -0.022 0.000 1.072 169 A CA 0.661 52.635 52.037 -0.106 0.000 0.761 169 A CB 0.538 19.441 19.000 -0.161 0.000 1.004 169 A HN 0.571 nan 8.150 nan 0.000 0.499 170 G N 0.624 109.445 108.800 0.034 0.000 2.709 170 G HA2 0.404 4.355 3.960 -0.014 0.000 0.208 170 G HA3 0.404 4.355 3.960 -0.014 0.000 0.208 170 G C -0.126 174.882 174.900 0.179 0.000 1.129 170 G CA 0.415 45.562 45.100 0.078 0.000 0.793 170 G HN 0.848 nan 8.290 nan 0.000 0.524 171 F N 0.195 120.139 119.950 -0.010 0.000 2.672 171 F HA 0.653 5.171 4.527 -0.016 0.000 0.311 171 F C -1.411 174.390 175.800 0.001 0.000 1.113 171 F CA -1.355 56.640 58.000 -0.007 0.000 0.996 171 F CB 1.083 40.069 39.000 -0.024 0.000 1.286 171 F HN 0.180 nan 8.300 nan 0.000 0.441 172 A N 5.966 128.190 122.820 -0.994 0.000 2.365 172 A HA 0.863 5.175 4.320 -0.014 0.000 0.318 172 A C -1.869 175.181 177.584 -0.891 0.000 1.091 172 A CA -0.729 50.891 52.037 -0.695 0.000 0.763 172 A CB 1.419 20.248 19.000 -0.286 0.000 1.248 172 A HN 0.794 nan 8.150 nan 0.000 0.442 173 L N 1.543 122.523 121.223 -0.405 0.000 2.331 173 L HA 0.595 4.927 4.340 -0.014 0.000 0.275 173 L C -0.206 176.669 176.870 0.008 0.000 1.022 173 L CA -0.556 54.200 54.840 -0.140 0.000 0.812 173 L CB 1.763 43.847 42.059 0.041 0.000 1.257 173 L HN 0.833 nan 8.230 nan 0.000 0.435 174 D N -0.268 120.184 120.400 0.087 0.000 3.057 174 D HA 0.144 4.776 4.640 -0.014 0.000 0.328 174 D C -1.166 175.220 176.300 0.143 0.000 1.317 174 D CA -0.384 53.706 54.000 0.150 0.000 0.973 174 D CB 1.471 42.340 40.800 0.114 0.000 1.424 174 D HN 0.614 nan 8.370 nan 0.000 0.569 175 E N -0.256 120.033 120.200 0.148 0.000 2.408 175 E HA 0.458 4.799 4.350 -0.014 0.000 0.259 175 E C 0.184 176.839 176.600 0.092 0.000 1.110 175 E CA -0.542 55.925 56.400 0.111 0.000 0.929 175 E CB 1.031 30.822 29.700 0.152 0.000 0.971 175 E HN 0.374 nan 8.360 nan 0.000 0.438 176 G N 1.982 110.747 108.800 -0.057 0.000 3.410 176 G HA2 0.540 4.491 3.960 -0.014 0.000 0.189 176 G HA3 0.540 4.491 3.960 -0.014 0.000 0.189 176 G C -0.677 174.132 174.900 -0.150 0.000 1.404 176 G CA -0.549 44.312 45.100 -0.399 0.000 0.898 176 G HN 0.638 nan 8.290 nan 0.000 0.650 177 I N -1.281 119.197 120.570 -0.153 0.000 2.882 177 I HA 0.585 4.746 4.170 -0.014 0.000 0.298 177 I C -0.327 175.792 176.117 0.003 0.000 1.462 177 I CA -1.088 60.224 61.300 0.021 0.000 1.000 177 I CB 1.906 40.003 38.000 0.160 0.000 1.340 177 I HN 0.740 nan 8.210 nan 0.000 0.462 178 A N 4.242 127.076 122.820 0.024 0.000 2.466 178 A HA 0.318 4.629 4.320 -0.014 0.000 0.238 178 A C -0.451 177.124 177.584 -0.016 0.000 1.074 178 A CA 0.029 52.067 52.037 0.001 0.000 0.774 178 A CB 0.108 19.108 19.000 0.002 0.000 1.015 178 A HN 0.696 nan 8.150 nan 0.000 0.498 179 N N 1.228 119.891 118.700 -0.062 0.000 2.346 179 N HA 0.385 5.116 4.740 -0.014 0.000 0.289 179 N C -2.098 173.350 175.510 -0.103 0.000 1.027 179 N CA -1.607 51.395 53.050 -0.080 0.000 0.864 179 N CB 2.035 40.453 38.487 -0.116 0.000 1.370 179 N HN 0.359 nan 8.380 nan 0.000 0.481 180 P HA 0.023 nan 4.420 nan 0.000 0.241 180 P C 0.572 177.824 177.300 -0.079 0.000 1.191 180 P CA 0.463 63.524 63.100 -0.065 0.000 0.771 180 P CB 0.209 31.884 31.700 -0.042 0.000 0.929 181 T N -3.107 111.388 114.554 -0.098 0.000 2.888 181 T HA 0.223 4.565 4.350 -0.014 0.000 0.283 181 T C 0.896 175.503 174.700 -0.155 0.000 1.013 181 T CA -0.442 61.600 62.100 -0.097 0.000 0.938 181 T CB 0.685 69.512 68.868 -0.069 0.000 1.298 181 T HN -0.301 nan 8.240 nan 0.000 0.580 182 D N 0.514 120.838 120.400 -0.127 0.000 2.312 182 D HA 0.208 4.840 4.640 -0.014 0.000 0.211 182 D C 1.102 177.250 176.300 -0.252 0.000 0.964 182 D CA 0.565 54.467 54.000 -0.164 0.000 0.877 182 D CB -0.551 40.205 40.800 -0.073 0.000 0.924 182 D HN 0.769 nan 8.370 nan 0.000 0.515 183 A N -0.086 122.619 122.820 -0.193 0.000 2.313 183 A HA 0.483 4.794 4.320 -0.014 0.000 0.261 183 A C -0.409 176.980 177.584 -0.325 0.000 1.090 183 A CA -0.240 51.716 52.037 -0.134 0.000 0.807 183 A CB 0.297 19.285 19.000 -0.021 0.000 1.055 183 A HN -0.029 nan 8.150 nan 0.000 0.492 184 F N -0.310 119.634 119.950 -0.009 0.000 2.469 184 F HA 0.406 4.924 4.527 -0.015 0.000 0.332 184 F C 0.847 176.632 175.800 -0.025 0.000 1.103 184 F CA -0.220 57.767 58.000 -0.022 0.000 0.979 184 F CB 2.191 41.176 39.000 -0.025 0.000 1.137 184 F HN 0.447 nan 8.300 nan 0.000 0.463 185 T N 2.768 117.386 114.554 0.107 0.000 2.897 185 T HA 0.433 4.774 4.350 -0.014 0.000 0.294 185 T C -0.865 173.815 174.700 -0.033 0.000 1.004 185 T CA -0.336 61.784 62.100 0.033 0.000 1.106 185 T CB 1.402 70.257 68.868 -0.023 0.000 0.949 185 T HN 0.442 nan 8.240 nan 0.000 0.520 186 V N 4.622 124.539 119.914 0.005 0.000 2.623 186 V HA 0.536 4.647 4.120 -0.014 0.000 0.304 186 V C -1.564 174.619 176.094 0.148 0.000 1.054 186 V CA -1.012 61.284 62.300 -0.006 0.000 0.882 186 V CB 1.041 32.923 31.823 0.098 0.000 1.002 186 V HN 0.727 nan 8.190 nan 0.000 0.424 187 F N 7.159 127.224 119.950 0.190 0.000 2.444 187 F HA 0.430 4.948 4.527 -0.015 0.000 0.360 187 F C -0.127 175.825 175.800 0.253 0.000 1.106 187 F CA -0.624 57.506 58.000 0.217 0.000 1.170 187 F CB 0.279 39.390 39.000 0.185 0.000 1.113 187 F HN 0.579 nan 8.300 nan 0.000 0.521 188 Y N 2.225 122.733 120.300 0.348 0.000 2.409 188 Y HA 0.592 5.134 4.550 -0.014 0.000 0.339 188 Y C -0.311 175.742 175.900 0.254 0.000 1.033 188 Y CA -0.500 57.753 58.100 0.255 0.000 1.094 188 Y CB 1.660 40.234 38.460 0.190 0.000 1.210 188 Y HN 0.568 nan 8.280 nan 0.000 0.456 189 S N 4.396 119.870 115.700 -0.377 0.000 2.537 189 S HA 0.613 5.074 4.470 -0.014 0.000 0.270 189 S C -1.625 172.731 174.600 -0.406 0.000 1.142 189 S CA -0.608 57.500 58.200 -0.154 0.000 0.870 189 S CB 1.183 64.388 63.200 0.010 0.000 1.112 189 S HN 0.874 nan 8.310 nan 0.000 0.466 190 E N 2.214 122.324 120.200 -0.149 0.000 2.460 190 E HA 0.722 5.064 4.350 -0.014 0.000 0.277 190 E C -0.038 176.540 176.600 -0.035 0.000 1.010 190 E CA -1.095 55.250 56.400 -0.091 0.000 0.838 190 E CB 0.944 30.670 29.700 0.044 0.000 1.448 190 E HN 0.741 nan 8.360 nan 0.000 0.462 191 R N -0.419 120.071 120.500 -0.017 0.000 3.750 191 R HA -0.196 4.136 4.340 -0.014 0.000 0.495 191 R C -0.374 175.884 176.300 -0.071 0.000 0.241 191 R CA 1.664 57.750 56.100 -0.023 0.000 1.551 191 R CB -1.767 28.533 30.300 0.001 0.000 0.956 191 R HN 0.602 nan 8.270 nan 0.000 0.584 192 S N 3.023 118.668 115.700 -0.093 0.000 2.525 192 S HA 0.368 4.829 4.470 -0.014 0.000 0.278 192 S C -2.140 172.294 174.600 -0.277 0.000 1.234 192 S CA -1.139 56.959 58.200 -0.170 0.000 1.058 192 S CB 1.482 64.597 63.200 -0.143 0.000 0.983 192 S HN 0.230 nan 8.310 nan 0.000 0.495 193 P HA 0.038 nan 4.420 nan 0.000 0.270 193 P C 1.114 177.932 177.300 -0.804 0.000 1.223 193 P CA -0.446 62.119 63.100 -0.892 0.000 0.785 193 P CB 0.352 30.950 31.700 -1.837 0.000 0.923 194 W N 1.849 122.845 121.300 -0.506 0.000 2.392 194 W HA -0.111 4.555 4.660 0.011 0.000 0.279 194 W C 1.224 177.681 176.519 -0.103 0.000 1.225 194 W CA 0.503 57.743 57.345 -0.175 0.000 1.233 194 W CB -1.668 27.803 29.460 0.018 0.000 1.122 194 W HN 0.448 nan 8.180 nan 0.000 0.561 195 W N 2.331 123.281 121.300 -0.583 0.000 3.077 195 W HA 0.237 4.885 4.660 -0.020 0.000 0.245 195 W C 1.458 177.855 176.519 -0.202 0.000 1.316 195 W CA 1.410 58.434 57.345 -0.535 0.000 1.537 195 W CB -1.247 27.656 29.460 -0.928 0.000 1.131 195 W HN -0.142 nan 8.180 nan 0.000 0.695 196 V N -1.103 118.568 119.914 -0.404 0.000 3.483 196 V HA 0.355 4.466 4.120 -0.014 0.000 0.301 196 V C 1.711 177.747 176.094 -0.095 0.000 1.389 196 V CA -0.146 62.036 62.300 -0.196 0.000 1.101 196 V CB -0.370 31.298 31.823 -0.259 0.000 0.971 196 V HN 0.186 nan 8.190 nan 0.000 0.434 197 R N 0.940 121.413 120.500 -0.046 0.000 2.297 197 R HA 0.300 4.632 4.340 -0.014 0.000 0.197 197 R C 0.758 177.086 176.300 0.046 0.000 0.943 197 R CA 0.991 57.097 56.100 0.010 0.000 1.038 197 R CB 0.752 31.080 30.300 0.047 0.000 0.957 197 R HN 0.676 nan 8.270 nan 0.000 0.484 198 V N 0.000 119.953 119.914 0.065 0.000 2.409 198 V HA 0.000 4.112 4.120 -0.014 0.000 0.244 198 V CA 0.000 62.340 62.300 0.066 0.000 1.235 198 V CB 0.000 31.850 31.823 0.045 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556