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 1mmf_1_M DATA FIRST_RESID 11 DATA SEQUENCE YPLATRCPEH ILTPTGKPLT DITLEKVLSG EVGPQDVRIS RQTLEYQAQI DATA SEQUENCE AEQMQRHAVA RNFRRAAELI AIPDERILAI YNALRPFRSS QAELLAIADE DATA SEQUENCE LEHTWHATVN AAFVRESAEV YQQRHKLRKG S 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.916 175.900 0.026 0.000 1.272 11 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 11 Y CB 0.000 38.473 38.460 0.021 0.000 1.050 12 P HA -0.001 nan 4.420 nan 0.000 0.255 12 P C 0.795 177.920 177.300 -0.291 0.000 1.151 12 P CA 0.943 63.619 63.100 -0.707 0.000 0.767 12 P CB 0.766 32.214 31.700 -0.421 0.000 0.736 13 L N 2.490 123.599 121.223 -0.191 0.000 2.291 13 L HA -0.127 4.213 4.340 -0.001 0.000 0.214 13 L C 2.246 179.099 176.870 -0.030 0.000 1.120 13 L CA 1.208 56.044 54.840 -0.007 0.000 0.799 13 L CB -0.585 41.545 42.059 0.119 0.000 0.925 13 L HN 0.432 nan 8.230 nan 0.000 0.446 14 A N 0.148 122.914 122.820 -0.090 0.000 1.940 14 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 14 A C 1.875 179.422 177.584 -0.062 0.000 1.176 14 A CA 2.003 53.991 52.037 -0.081 0.000 0.631 14 A CB -0.802 18.143 19.000 -0.090 0.000 0.814 14 A HN 0.456 nan 8.150 nan 0.000 0.446 15 T N -2.754 111.758 114.554 -0.069 0.000 3.285 15 T HA 0.539 4.889 4.350 -0.001 0.000 0.232 15 T C 0.039 174.726 174.700 -0.023 0.000 0.973 15 T CA -0.382 61.690 62.100 -0.047 0.000 1.023 15 T CB -0.471 68.363 68.868 -0.058 0.000 1.158 15 T HN 0.338 nan 8.240 nan 0.000 0.590 16 R N 0.367 120.870 120.500 0.004 0.000 3.190 16 R HA 0.359 4.698 4.340 -0.001 0.000 0.244 16 R C -0.894 175.462 176.300 0.094 0.000 1.788 16 R CA -0.474 55.648 56.100 0.037 0.000 1.160 16 R CB -0.317 30.005 30.300 0.036 0.000 1.494 16 R HN 0.437 nan 8.270 nan 0.000 0.499 17 C N 3.936 123.274 119.300 0.064 0.000 3.268 17 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 17 C C -1.233 173.807 174.990 0.083 0.000 1.259 17 C CA -0.246 58.820 59.018 0.081 0.000 2.353 17 C CB -0.704 27.099 27.740 0.105 0.000 1.482 17 C HN 0.691 nan 8.230 nan 0.000 0.513 18 P HA -0.105 nan 4.420 nan 0.000 0.229 18 P C 1.158 178.410 177.300 -0.080 0.000 1.150 18 P CA 1.710 64.766 63.100 -0.072 0.000 0.765 18 P CB 0.149 31.817 31.700 -0.054 0.000 0.783 19 E N -0.863 119.329 120.200 -0.013 0.000 2.152 19 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 19 E C 1.819 178.433 176.600 0.023 0.000 0.983 19 E CA 1.384 57.788 56.400 0.006 0.000 0.818 19 E CB -1.455 28.265 29.700 0.033 0.000 0.758 19 E HN 0.457 nan 8.360 nan 0.000 0.467 20 H N 0.910 119.995 119.070 0.026 0.000 2.403 20 H HA 0.155 4.711 4.556 -0.001 0.000 0.298 20 H C 0.539 175.894 175.328 0.044 0.000 1.059 20 H CA 0.291 56.366 56.048 0.045 0.000 1.363 20 H CB -0.234 29.572 29.762 0.075 0.000 1.410 20 H HN 0.108 nan 8.280 nan 0.000 0.528 21 I N 2.493 122.535 120.570 -0.880 0.000 2.587 21 I HA 0.026 4.196 4.170 -0.001 0.000 0.284 21 I C -0.363 175.623 176.117 -0.218 0.000 1.134 21 I CA 0.420 61.354 61.300 -0.611 0.000 1.410 21 I CB 0.298 37.994 38.000 -0.507 0.000 1.392 21 I HN 0.232 nan 8.210 nan 0.000 0.545 22 L N 5.759 126.910 121.223 -0.119 0.000 2.341 22 L HA 0.503 4.843 4.340 -0.001 0.000 0.267 22 L C 0.478 177.307 176.870 -0.068 0.000 1.009 22 L CA -0.817 53.982 54.840 -0.069 0.000 0.819 22 L CB 2.068 44.109 42.059 -0.029 0.000 1.323 22 L HN 0.569 nan 8.230 nan 0.000 0.425 23 T N -2.677 111.844 114.554 -0.055 0.000 2.874 23 T HA 0.307 4.657 4.350 -0.001 0.000 0.281 23 T C -2.051 172.625 174.700 -0.041 0.000 0.994 23 T CA -1.695 60.374 62.100 -0.051 0.000 1.015 23 T CB 1.323 70.166 68.868 -0.042 0.000 1.028 23 T HN 0.335 nan 8.240 nan 0.000 0.523 24 P HA -0.072 nan 4.420 nan 0.000 0.218 24 P C 1.609 178.899 177.300 -0.015 0.000 1.148 24 P CA 1.255 64.339 63.100 -0.028 0.000 0.822 24 P CB -0.338 31.346 31.700 -0.027 0.000 0.784 25 T N -5.222 109.323 114.554 -0.016 0.000 3.163 25 T HA 0.184 4.534 4.350 -0.001 0.000 0.260 25 T C 1.647 176.342 174.700 -0.008 0.000 1.156 25 T CA 0.799 62.894 62.100 -0.009 0.000 1.072 25 T CB -0.997 67.865 68.868 -0.010 0.000 0.937 25 T HN 0.268 nan 8.240 nan 0.000 0.528 26 G N 1.239 110.032 108.800 -0.012 0.000 2.217 26 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.246 26 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.246 26 G C 0.077 174.970 174.900 -0.012 0.000 0.990 26 G CA -0.062 45.032 45.100 -0.009 0.000 0.627 26 G HN 0.643 nan 8.290 nan 0.000 0.522 27 K N 1.545 121.935 120.400 -0.017 0.000 2.382 27 K HA 0.390 4.709 4.320 -0.001 0.000 0.275 27 K C -2.482 174.101 176.600 -0.028 0.000 1.009 27 K CA -1.303 54.973 56.287 -0.019 0.000 0.970 27 K CB 0.786 33.273 32.500 -0.020 0.000 0.934 27 K HN 0.129 nan 8.250 nan 0.000 0.479 28 P HA 0.005 nan 4.420 nan 0.000 0.277 28 P C 0.458 177.727 177.300 -0.051 0.000 1.240 28 P CA -0.495 62.580 63.100 -0.041 0.000 0.798 28 P CB 0.577 32.260 31.700 -0.028 0.000 0.979 29 L N 2.769 123.947 121.223 -0.075 0.000 2.129 29 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 29 L C 1.545 178.382 176.870 -0.055 0.000 1.087 29 L CA 2.288 57.083 54.840 -0.074 0.000 0.757 29 L CB -1.627 40.371 42.059 -0.102 0.000 0.896 29 L HN 0.298 nan 8.230 nan 0.000 0.434 30 T N -1.060 113.465 114.554 -0.049 0.000 3.098 30 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 30 T C 0.992 175.675 174.700 -0.028 0.000 1.145 30 T CA 1.253 63.332 62.100 -0.035 0.000 1.092 30 T CB -0.374 68.477 68.868 -0.029 0.000 0.908 30 T HN 0.422 nan 8.240 nan 0.000 0.526 31 D N 0.403 120.786 120.400 -0.029 0.000 2.367 31 D HA 0.104 4.744 4.640 -0.001 0.000 0.207 31 D C 0.413 176.699 176.300 -0.023 0.000 1.034 31 D CA 0.092 54.078 54.000 -0.023 0.000 0.861 31 D CB 0.147 40.934 40.800 -0.021 0.000 0.943 31 D HN 0.254 nan 8.370 nan 0.000 0.515 32 I N 2.548 123.101 120.570 -0.029 0.000 2.397 32 I HA 0.059 4.229 4.170 -0.001 0.000 0.291 32 I C 0.778 176.880 176.117 -0.024 0.000 1.125 32 I CA 0.253 61.536 61.300 -0.028 0.000 1.961 32 I CB -2.096 35.884 38.000 -0.033 0.000 1.508 32 I HN -0.071 nan 8.210 nan 0.000 0.886 33 T N -0.577 113.964 114.554 -0.020 0.000 2.943 33 T HA 0.361 4.710 4.350 -0.001 0.000 0.284 33 T C 1.043 175.734 174.700 -0.016 0.000 1.015 33 T CA -0.751 61.339 62.100 -0.018 0.000 1.042 33 T CB 2.324 71.182 68.868 -0.016 0.000 1.055 33 T HN 0.190 nan 8.240 nan 0.000 0.500 34 L N 1.321 122.535 121.223 -0.015 0.000 2.079 34 L HA -0.020 4.320 4.340 -0.001 0.000 0.210 34 L C 2.542 179.405 176.870 -0.011 0.000 1.081 34 L CA 2.329 57.161 54.840 -0.013 0.000 0.752 34 L CB -1.117 40.935 42.059 -0.012 0.000 0.896 34 L HN 0.968 nan 8.230 nan 0.000 0.433 35 E N -1.322 118.871 120.200 -0.011 0.000 2.216 35 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 35 E C 1.805 178.399 176.600 -0.009 0.000 0.988 35 E CA 0.930 57.324 56.400 -0.009 0.000 0.834 35 E CB -0.348 29.347 29.700 -0.008 0.000 0.772 35 E HN 0.455 nan 8.360 nan 0.000 0.479 36 K N 0.611 121.004 120.400 -0.010 0.000 2.418 36 K HA 0.062 4.381 4.320 -0.001 0.000 0.195 36 K C 1.750 178.344 176.600 -0.011 0.000 1.035 36 K CA 0.430 56.711 56.287 -0.010 0.000 1.003 36 K CB 0.491 32.984 32.500 -0.012 0.000 0.793 36 K HN 0.026 nan 8.250 nan 0.000 0.494 37 V N 1.268 121.175 119.914 -0.011 0.000 2.599 37 V HA -0.116 4.004 4.120 -0.001 0.000 0.245 37 V C 1.983 178.071 176.094 -0.010 0.000 1.046 37 V CA 1.116 63.409 62.300 -0.012 0.000 1.065 37 V CB -0.159 31.656 31.823 -0.013 0.000 0.703 37 V HN 0.233 nan 8.190 nan 0.000 0.464 38 L N 0.770 121.988 121.223 -0.009 0.000 2.056 38 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 38 L C 2.441 179.308 176.870 -0.007 0.000 1.078 38 L CA 1.769 56.604 54.840 -0.007 0.000 0.749 38 L CB -0.630 41.425 42.059 -0.007 0.000 0.901 38 L HN 0.512 nan 8.230 nan 0.000 0.433 39 S N -0.181 115.515 115.700 -0.007 0.000 2.727 39 S HA 0.049 4.519 4.470 -0.001 0.000 0.226 39 S C 1.616 176.212 174.600 -0.006 0.000 0.963 39 S CA 0.397 58.594 58.200 -0.006 0.000 0.950 39 S CB -0.368 62.829 63.200 -0.006 0.000 0.779 39 S HN 0.602 nan 8.310 nan 0.000 0.532 40 G N 0.931 109.728 108.800 -0.006 0.000 2.228 40 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.270 40 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.270 40 G C 0.724 175.620 174.900 -0.006 0.000 0.976 40 G CA 0.695 45.791 45.100 -0.006 0.000 0.636 40 G HN 0.546 nan 8.290 nan 0.000 0.542 41 E N -0.189 120.007 120.200 -0.007 0.000 2.000 41 E HA -0.049 4.301 4.350 -0.001 0.000 0.199 41 E C 1.269 177.864 176.600 -0.009 0.000 1.011 41 E CA 1.389 57.784 56.400 -0.007 0.000 0.836 41 E CB -0.201 29.495 29.700 -0.008 0.000 0.778 41 E HN 0.361 nan 8.360 nan 0.000 0.462 42 V N 0.758 120.665 119.914 -0.011 0.000 2.572 42 V HA 0.237 4.356 4.120 -0.001 0.000 0.291 42 V C 0.632 176.719 176.094 -0.013 0.000 1.039 42 V CA 0.507 62.799 62.300 -0.013 0.000 1.055 42 V CB 1.016 32.829 31.823 -0.016 0.000 0.969 42 V HN 0.359 nan 8.190 nan 0.000 0.482 43 G N 4.376 113.168 108.800 -0.013 0.000 2.816 43 G HA2 0.566 4.526 3.960 -0.001 0.000 0.288 43 G HA3 0.566 4.526 3.960 -0.001 0.000 0.288 43 G C -2.273 172.618 174.900 -0.015 0.000 1.334 43 G CA -1.173 43.919 45.100 -0.012 0.000 0.978 43 G HN 0.494 nan 8.290 nan 0.000 0.493 44 P HA -0.126 nan 4.420 nan 0.000 0.217 44 P C 1.505 178.793 177.300 -0.020 0.000 1.148 44 P CA 1.216 64.305 63.100 -0.018 0.000 0.828 44 P CB 0.245 31.935 31.700 -0.015 0.000 0.783 45 Q N -1.296 118.493 119.800 -0.017 0.000 2.472 45 Q HA -0.071 4.268 4.340 -0.001 0.000 0.208 45 Q C 1.005 176.992 176.000 -0.022 0.000 0.958 45 Q CA 0.667 56.459 55.803 -0.018 0.000 0.932 45 Q CB -0.221 28.511 28.738 -0.011 0.000 1.007 45 Q HN 0.392 nan 8.270 nan 0.000 0.508 46 D N 0.497 120.884 120.400 -0.023 0.000 2.262 46 D HA -0.054 4.585 4.640 -0.001 0.000 0.212 46 D C 0.986 177.266 176.300 -0.033 0.000 0.964 46 D CA 0.572 54.557 54.000 -0.026 0.000 0.875 46 D CB 0.349 41.136 40.800 -0.023 0.000 0.996 46 D HN 0.124 nan 8.370 nan 0.000 0.497 47 V N 0.354 120.248 119.914 -0.033 0.000 2.054 47 V HA 0.349 4.469 4.120 -0.001 0.000 0.243 47 V C 0.162 176.229 176.094 -0.045 0.000 1.480 47 V CA -0.193 62.083 62.300 -0.039 0.000 1.440 47 V CB -1.272 30.531 31.823 -0.034 0.000 1.489 47 V HN -0.050 nan 8.190 nan 0.000 0.502 48 R N 2.351 122.821 120.500 -0.050 0.000 2.846 48 R HA 0.694 5.034 4.340 -0.001 0.000 0.263 48 R C -1.225 175.034 176.300 -0.068 0.000 1.080 48 R CA -1.029 55.036 56.100 -0.058 0.000 0.961 48 R CB 2.474 32.741 30.300 -0.054 0.000 1.231 48 R HN 0.523 nan 8.270 nan 0.000 0.465 49 I N 0.924 121.446 120.570 -0.079 0.000 2.460 49 I HA 0.321 4.490 4.170 -0.001 0.000 0.298 49 I C -0.209 175.854 176.117 -0.090 0.000 0.989 49 I CA -0.223 61.021 61.300 -0.094 0.000 1.173 49 I CB 1.703 39.632 38.000 -0.118 0.000 1.338 49 I HN 0.754 nan 8.210 nan 0.000 0.456 50 S N 5.236 120.878 115.700 -0.096 0.000 2.654 50 S HA 0.356 4.826 4.470 -0.001 0.000 0.283 50 S C 0.845 175.379 174.600 -0.111 0.000 1.180 50 S CA -0.743 57.403 58.200 -0.090 0.000 1.021 50 S CB 1.649 64.797 63.200 -0.087 0.000 1.018 50 S HN 0.768 nan 8.310 nan 0.000 0.532 51 R N 0.667 121.114 120.500 -0.089 0.000 2.193 51 R HA -0.008 4.332 4.340 -0.001 0.000 0.229 51 R C 1.843 178.060 176.300 -0.139 0.000 1.110 51 R CA 1.266 57.314 56.100 -0.087 0.000 0.988 51 R CB -1.046 29.226 30.300 -0.045 0.000 0.871 51 R HN 0.627 nan 8.270 nan 0.000 0.458 52 Q N 0.713 120.396 119.800 -0.194 0.000 2.049 52 Q HA -0.005 4.335 4.340 -0.001 0.000 0.198 52 Q C 1.672 177.301 176.000 -0.618 0.000 0.971 52 Q CA 2.389 57.969 55.803 -0.372 0.000 0.833 52 Q CB -0.444 28.105 28.738 -0.316 0.000 0.896 52 Q HN 0.447 nan 8.270 nan 0.000 0.434 53 T N 0.795 115.120 114.554 -0.382 0.000 2.746 53 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 53 T C 1.738 176.338 174.700 -0.167 0.000 1.039 53 T CA 1.199 63.141 62.100 -0.263 0.000 1.142 53 T CB -0.273 68.514 68.868 -0.134 0.000 0.866 53 T HN 0.194 nan 8.240 nan 0.000 0.444 54 L N 0.761 121.882 121.223 -0.170 0.000 2.083 54 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 54 L C 2.792 179.654 176.870 -0.013 0.000 1.083 54 L CA 1.179 55.929 54.840 -0.150 0.000 0.752 54 L CB -0.388 41.587 42.059 -0.141 0.000 0.899 54 L HN 0.222 nan 8.230 nan 0.000 0.433 55 E N -0.155 120.027 120.200 -0.030 0.000 2.150 55 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 55 E C 2.016 178.758 176.600 0.237 0.000 0.985 55 E CA 1.531 57.977 56.400 0.077 0.000 0.814 55 E CB -0.284 29.430 29.700 0.024 0.000 0.752 55 E HN 0.519 nan 8.360 nan 0.000 0.466 56 Y N -0.040 120.300 120.300 0.068 0.000 2.200 56 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 56 Y C 2.345 178.315 175.900 0.117 0.000 1.137 56 Y CA 0.633 58.782 58.100 0.081 0.000 1.163 56 Y CB 0.081 38.591 38.460 0.082 0.000 0.988 56 Y HN 0.112 nan 8.280 nan 0.000 0.518 57 Q N 0.186 120.156 119.800 0.283 0.000 2.167 57 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 57 Q C 2.480 178.726 176.000 0.410 0.000 0.970 57 Q CA 1.070 57.049 55.803 0.292 0.000 0.855 57 Q CB -0.519 28.279 28.738 0.100 0.000 0.911 57 Q HN 0.490 nan 8.270 nan 0.000 0.438 58 A N 1.338 124.399 122.820 0.402 0.000 1.902 58 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 58 A C 2.141 179.837 177.584 0.186 0.000 1.181 58 A CA 1.596 53.830 52.037 0.329 0.000 0.623 58 A CB -0.474 18.679 19.000 0.256 0.000 0.818 58 A HN 0.383 nan 8.150 nan 0.000 0.443 59 Q N -0.631 119.278 119.800 0.181 0.000 2.046 59 Q HA -0.108 4.232 4.340 -0.001 0.000 0.200 59 Q C 2.067 178.116 176.000 0.082 0.000 0.975 59 Q CA 1.308 57.185 55.803 0.122 0.000 0.836 59 Q CB -0.287 28.524 28.738 0.121 0.000 0.896 59 Q HN 0.588 nan 8.270 nan 0.000 0.428 60 I N 1.035 121.667 120.570 0.104 0.000 2.091 60 I HA -0.322 3.848 4.170 -0.001 0.000 0.239 60 I C 2.412 178.516 176.117 -0.022 0.000 1.061 60 I CA 1.705 63.033 61.300 0.046 0.000 1.317 60 I CB -1.509 36.541 38.000 0.083 0.000 1.031 60 I HN 0.198 nan 8.210 nan 0.000 0.401 61 A N 0.526 123.346 122.820 -0.000 0.000 1.865 61 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 61 A C 2.220 179.705 177.584 -0.165 0.000 1.191 61 A CA 1.942 53.922 52.037 -0.096 0.000 0.623 61 A CB -0.830 18.088 19.000 -0.136 0.000 0.826 61 A HN 0.537 nan 8.150 nan 0.000 0.444 62 E N -0.304 119.829 120.200 -0.111 0.000 2.130 62 E HA -0.253 4.096 4.350 -0.001 0.000 0.196 62 E C 2.116 178.616 176.600 -0.166 0.000 0.998 62 E CA 1.452 57.754 56.400 -0.163 0.000 0.806 62 E CB -0.246 29.522 29.700 0.113 0.000 0.738 62 E HN 0.747 nan 8.360 nan 0.000 0.459 63 Q N -0.511 119.247 119.800 -0.069 0.000 2.436 63 Q HA -0.036 4.304 4.340 -0.001 0.000 0.209 63 Q C 1.270 177.218 176.000 -0.088 0.000 0.965 63 Q CA 0.537 56.313 55.803 -0.045 0.000 0.910 63 Q CB 0.097 28.824 28.738 -0.019 0.000 0.980 63 Q HN 0.169 nan 8.270 nan 0.000 0.491 64 M N -0.018 119.496 119.600 -0.144 0.000 2.419 64 M HA 0.048 4.528 4.480 -0.001 0.000 0.252 64 M C -0.355 175.830 176.300 -0.192 0.000 1.143 64 M CA 0.438 55.650 55.300 -0.147 0.000 0.985 64 M CB 0.655 33.163 32.600 -0.153 0.000 1.489 64 M HN -0.043 nan 8.290 nan 0.000 0.484 65 Q N -0.769 118.856 119.800 -0.292 0.000 2.416 65 Q HA -0.232 4.108 4.340 -0.001 0.000 0.235 65 Q C -0.344 175.376 176.000 -0.467 0.000 0.773 65 Q CA 0.959 56.529 55.803 -0.388 0.000 1.286 65 Q CB -1.876 26.787 28.738 -0.126 0.000 1.556 65 Q HN 0.538 nan 8.270 nan 0.000 0.650 66 R N 0.812 121.048 120.500 -0.441 0.000 4.017 66 R HA 0.188 4.528 4.340 -0.001 0.000 0.272 66 R C 0.895 177.007 176.300 -0.313 0.000 1.516 66 R CA -0.397 55.524 56.100 -0.297 0.000 1.519 66 R CB 0.256 30.430 30.300 -0.210 0.000 1.422 66 R HN 0.265 nan 8.270 nan 0.000 0.719 67 H N 0.986 120.013 119.070 -0.070 0.000 2.353 67 H HA -0.119 4.436 4.556 -0.001 0.000 0.300 67 H C 2.036 177.313 175.328 -0.085 0.000 1.090 67 H CA 1.684 57.693 56.048 -0.064 0.000 1.327 67 H CB 0.129 29.868 29.762 -0.037 0.000 1.383 67 H HN 0.463 nan 8.280 nan 0.000 0.508 68 A N 0.896 123.729 122.820 0.022 0.000 1.940 68 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 68 A C 2.868 180.382 177.584 -0.117 0.000 1.176 68 A CA 1.757 53.779 52.037 -0.025 0.000 0.631 68 A CB -0.877 18.109 19.000 -0.023 0.000 0.814 68 A HN 0.228 nan 8.150 nan 0.000 0.446 69 V N -0.389 119.398 119.914 -0.213 0.000 2.358 69 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 69 V C 3.047 178.784 176.094 -0.595 0.000 1.047 69 V CA 1.794 63.833 62.300 -0.435 0.000 1.035 69 V CB -1.136 30.393 31.823 -0.491 0.000 0.658 69 V HN 0.623 nan 8.190 nan 0.000 0.452 70 A N -0.289 122.322 122.820 -0.349 0.000 1.940 70 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 70 A C 2.372 179.925 177.584 -0.052 0.000 1.176 70 A CA 2.027 53.960 52.037 -0.173 0.000 0.631 70 A CB -0.543 18.446 19.000 -0.017 0.000 0.814 70 A HN 0.475 nan 8.150 nan 0.000 0.446 71 R N -0.613 119.861 120.500 -0.043 0.000 2.081 71 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 71 R C 2.261 178.565 176.300 0.007 0.000 1.131 71 R CA 1.694 57.798 56.100 0.007 0.000 0.960 71 R CB -0.336 29.973 30.300 0.015 0.000 0.856 71 R HN 0.709 nan 8.270 nan 0.000 0.436 72 N N 0.323 118.993 118.700 -0.050 0.000 2.120 72 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 72 N C 1.452 177.053 175.510 0.150 0.000 1.024 72 N CA 1.609 54.656 53.050 -0.005 0.000 0.852 72 N CB -0.304 38.145 38.487 -0.064 0.000 1.003 72 N HN 0.219 nan 8.380 nan 0.000 0.424 73 F N 0.610 120.554 119.950 -0.010 0.000 2.171 73 F HA -0.113 4.414 4.527 0.000 0.000 0.300 73 F C 2.217 178.009 175.800 -0.013 0.000 1.090 73 F CA 0.684 58.678 58.000 -0.010 0.000 1.293 73 F CB -0.022 38.983 39.000 0.008 0.000 1.013 73 F HN 0.206 nan 8.300 nan 0.000 0.486 74 R N 0.283 120.899 120.500 0.194 0.000 2.240 74 R HA -0.002 4.337 4.340 -0.001 0.000 0.203 74 R C 1.895 178.228 176.300 0.055 0.000 1.011 74 R CA 0.402 56.565 56.100 0.104 0.000 1.007 74 R CB -0.430 29.924 30.300 0.089 0.000 0.911 74 R HN 0.219 nan 8.270 nan 0.000 0.468 75 R N 1.071 121.596 120.500 0.042 0.000 2.161 75 R HA 0.092 4.431 4.340 -0.001 0.000 0.213 75 R C 1.997 178.274 176.300 -0.039 0.000 1.055 75 R CA 1.032 57.121 56.100 -0.018 0.000 0.996 75 R CB -0.026 30.238 30.300 -0.059 0.000 0.901 75 R HN 0.292 nan 8.270 nan 0.000 0.456 76 A N 0.374 123.194 122.820 -0.001 0.000 1.970 76 A HA 0.054 4.374 4.320 -0.001 0.000 0.216 76 A C 2.212 179.773 177.584 -0.037 0.000 1.170 76 A CA 1.139 53.161 52.037 -0.025 0.000 0.645 76 A CB -0.409 18.600 19.000 0.015 0.000 0.816 76 A HN 0.436 nan 8.150 nan 0.000 0.447 77 A N 0.524 123.337 122.820 -0.012 0.000 1.908 77 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 77 A C 1.795 179.369 177.584 -0.017 0.000 1.181 77 A CA 1.601 53.625 52.037 -0.021 0.000 0.627 77 A CB -0.573 18.425 19.000 -0.002 0.000 0.818 77 A HN 0.632 nan 8.150 nan 0.000 0.445 78 E N -0.302 119.895 120.200 -0.006 0.000 2.401 78 E HA -0.079 4.270 4.350 -0.001 0.000 0.199 78 E C 1.279 177.866 176.600 -0.022 0.000 1.023 78 E CA 0.737 57.145 56.400 0.012 0.000 0.859 78 E CB -0.228 29.484 29.700 0.021 0.000 0.780 78 E HN 0.672 nan 8.360 nan 0.000 0.523 79 L N 0.195 121.373 121.223 -0.075 0.000 2.585 79 L HA 0.117 4.456 4.340 -0.001 0.000 0.226 79 L C 2.010 178.787 176.870 -0.155 0.000 1.113 79 L CA -0.101 54.651 54.840 -0.147 0.000 0.876 79 L CB -0.012 41.953 42.059 -0.156 0.000 1.072 79 L HN 0.093 nan 8.230 nan 0.000 0.468 80 I N 0.953 121.465 120.570 -0.095 0.000 2.248 80 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 80 I C 2.658 178.724 176.117 -0.085 0.000 1.107 80 I CA 1.567 62.816 61.300 -0.085 0.000 1.373 80 I CB -0.348 37.618 38.000 -0.055 0.000 1.055 80 I HN 0.282 nan 8.210 nan 0.000 0.418 81 A N 0.610 123.395 122.820 -0.058 0.000 2.072 81 A HA 0.139 4.459 4.320 -0.001 0.000 0.216 81 A C 1.225 178.703 177.584 -0.176 0.000 1.156 81 A CA 0.116 52.151 52.037 -0.004 0.000 0.701 81 A CB -0.482 18.627 19.000 0.181 0.000 0.816 81 A HN 0.286 nan 8.150 nan 0.000 0.458 82 I N 1.429 121.697 120.570 -0.504 0.000 2.618 82 I HA 0.107 4.277 4.170 -0.001 0.000 0.284 82 I C -2.164 173.699 176.117 -0.423 0.000 1.146 82 I CA -1.705 59.041 61.300 -0.922 0.000 1.425 82 I CB 0.587 37.972 38.000 -1.025 0.000 1.383 82 I HN 0.057 nan 8.210 nan 0.000 0.562 83 P HA 0.013 nan 4.420 nan 0.000 0.269 83 P C 0.029 177.253 177.300 -0.127 0.000 1.215 83 P CA -0.126 62.896 63.100 -0.131 0.000 0.780 83 P CB 0.554 32.228 31.700 -0.044 0.000 0.898 84 D N 1.102 121.453 120.400 -0.082 0.000 2.116 84 D HA -0.193 4.447 4.640 -0.001 0.000 0.193 84 D C 1.622 177.891 176.300 -0.052 0.000 0.998 84 D CA 1.545 55.504 54.000 -0.069 0.000 0.836 84 D CB -0.292 40.480 40.800 -0.047 0.000 0.951 84 D HN 0.528 nan 8.370 nan 0.000 0.449 85 E N -0.129 120.052 120.200 -0.033 0.000 2.160 85 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 85 E C 1.928 178.520 176.600 -0.012 0.000 0.991 85 E CA 0.914 57.307 56.400 -0.012 0.000 0.810 85 E CB 0.125 29.826 29.700 0.002 0.000 0.742 85 E HN -0.081 nan 8.360 nan 0.000 0.466 86 R N -0.157 120.319 120.500 -0.040 0.000 2.200 86 R HA 0.080 4.419 4.340 -0.001 0.000 0.208 86 R C 1.702 177.960 176.300 -0.070 0.000 1.033 86 R CA 0.598 56.670 56.100 -0.048 0.000 1.000 86 R CB -0.159 30.093 30.300 -0.081 0.000 0.906 86 R HN 0.197 nan 8.270 nan 0.000 0.462 87 I N 0.350 120.867 120.570 -0.090 0.000 2.233 87 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 87 I C 1.997 178.120 176.117 0.010 0.000 1.093 87 I CA 1.101 62.356 61.300 -0.076 0.000 1.380 87 I CB -0.908 37.031 38.000 -0.102 0.000 1.067 87 I HN 0.188 nan 8.210 nan 0.000 0.413 88 L N 0.753 121.987 121.223 0.019 0.000 2.043 88 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 88 L C 2.788 179.726 176.870 0.114 0.000 1.075 88 L CA 1.549 56.440 54.840 0.085 0.000 0.752 88 L CB -0.670 41.420 42.059 0.052 0.000 0.891 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 A N 0.153 123.009 122.820 0.059 0.000 1.873 89 A HA -0.163 4.157 4.320 -0.001 0.000 0.215 89 A C 2.191 179.804 177.584 0.049 0.000 1.186 89 A CA 1.519 53.584 52.037 0.048 0.000 0.616 89 A CB -0.640 18.381 19.000 0.035 0.000 0.823 89 A HN 0.352 nan 8.150 nan 0.000 0.442 90 I N -1.734 118.865 120.570 0.048 0.000 2.286 90 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 90 I C 2.470 178.638 176.117 0.085 0.000 1.115 90 I CA 1.629 62.959 61.300 0.050 0.000 1.392 90 I CB -0.383 37.632 38.000 0.026 0.000 1.065 90 I HN 0.573 nan 8.210 nan 0.000 0.418 91 Y N 2.281 122.581 120.300 0.000 0.000 2.114 91 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 91 Y C 2.357 178.277 175.900 0.033 0.000 1.143 91 Y CA 1.625 59.735 58.100 0.016 0.000 1.135 91 Y CB -0.602 37.857 38.460 -0.001 0.000 0.980 91 Y HN 0.135 nan 8.280 nan 0.000 0.499 92 N N 0.604 119.193 118.700 -0.186 0.000 2.348 92 N HA -0.151 4.588 4.740 -0.001 0.000 0.185 92 N C 1.743 177.148 175.510 -0.176 0.000 1.019 92 N CA 1.222 54.108 53.050 -0.275 0.000 0.880 92 N CB -0.407 38.049 38.487 -0.051 0.000 0.965 92 N HN 0.567 nan 8.380 nan 0.000 0.437 93 A N 0.163 122.933 122.820 -0.083 0.000 2.123 93 A HA 0.111 4.430 4.320 -0.001 0.000 0.214 93 A C 2.122 179.704 177.584 -0.003 0.000 1.152 93 A CA 0.321 52.344 52.037 -0.024 0.000 0.728 93 A CB -0.146 18.860 19.000 0.010 0.000 0.814 93 A HN 0.172 nan 8.150 nan 0.000 0.464 94 L N -0.861 120.343 121.223 -0.031 0.000 2.509 94 L HA 0.124 4.464 4.340 -0.001 0.000 0.222 94 L C 1.099 178.017 176.870 0.080 0.000 1.123 94 L CA -0.128 54.758 54.840 0.077 0.000 0.856 94 L CB -0.059 42.062 42.059 0.104 0.000 0.985 94 L HN 0.225 nan 8.230 nan 0.000 0.456 95 R N 0.632 121.045 120.500 -0.144 0.000 2.694 95 R HA 0.130 4.470 4.340 -0.001 0.000 0.268 95 R C -2.129 174.050 176.300 -0.202 0.000 1.061 95 R CA -1.734 54.236 56.100 -0.216 0.000 1.133 95 R CB 0.015 30.136 30.300 -0.298 0.000 1.020 95 R HN -0.182 nan 8.270 nan 0.000 0.475 96 P HA -0.155 nan 4.420 nan 0.000 0.257 96 P C -0.599 176.365 177.300 -0.561 0.000 1.162 96 P CA 1.036 63.686 63.100 -0.750 0.000 0.762 96 P CB -0.042 31.102 31.700 -0.926 0.000 0.753 97 F N -0.067 119.856 119.950 -0.046 0.000 2.871 97 F HA -0.324 4.203 4.527 -0.000 0.000 0.326 97 F C 1.616 177.424 175.800 0.013 0.000 0.675 97 F CA 0.053 58.050 58.000 -0.005 0.000 1.188 97 F CB -1.125 37.865 39.000 -0.016 0.000 1.567 97 F HN 0.377 nan 8.300 nan 0.000 0.325 98 R N 0.509 121.083 120.500 0.123 0.000 2.119 98 R HA 0.172 4.512 4.340 -0.001 0.000 0.222 98 R C 0.749 177.103 176.300 0.090 0.000 1.088 98 R CA 1.032 57.183 56.100 0.085 0.000 0.984 98 R CB -0.180 30.136 30.300 0.025 0.000 0.884 98 R HN 0.240 nan 8.270 nan 0.000 0.447 99 S N 0.127 115.894 115.700 0.111 0.000 2.638 99 S HA 0.405 4.875 4.470 -0.001 0.000 0.302 99 S C -0.185 174.478 174.600 0.106 0.000 1.096 99 S CA -0.793 57.463 58.200 0.093 0.000 0.953 99 S CB 2.358 65.598 63.200 0.068 0.000 1.107 99 S HN 0.274 nan 8.310 nan 0.000 0.503 100 S N 0.191 115.934 115.700 0.072 0.000 2.687 100 S HA 0.333 4.802 4.470 -0.001 0.000 0.283 100 S C 0.875 175.501 174.600 0.043 0.000 1.170 100 S CA -0.626 57.611 58.200 0.063 0.000 1.008 100 S CB 1.121 64.349 63.200 0.046 0.000 1.026 100 S HN 0.797 nan 8.310 nan 0.000 0.541 101 Q N 0.809 120.630 119.800 0.034 0.000 2.124 101 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 101 Q C 2.129 178.131 176.000 0.002 0.000 0.977 101 Q CA 1.634 57.442 55.803 0.008 0.000 0.850 101 Q CB -0.706 28.035 28.738 0.006 0.000 0.901 101 Q HN 0.948 nan 8.270 nan 0.000 0.429 102 A N 0.632 123.459 122.820 0.012 0.000 1.933 102 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 102 A C 1.764 179.357 177.584 0.015 0.000 1.175 102 A CA 1.637 53.681 52.037 0.013 0.000 0.628 102 A CB -0.469 18.540 19.000 0.016 0.000 0.814 102 A HN 0.527 nan 8.150 nan 0.000 0.444 103 E N -0.189 120.022 120.200 0.019 0.000 2.047 103 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 103 E C 1.975 178.584 176.600 0.015 0.000 0.987 103 E CA 1.127 57.540 56.400 0.022 0.000 0.799 103 E CB -0.265 29.452 29.700 0.029 0.000 0.752 103 E HN 0.616 nan 8.360 nan 0.000 0.449 104 L N 0.677 121.899 121.223 -0.002 0.000 2.017 104 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 104 L C 2.480 179.343 176.870 -0.012 0.000 1.073 104 L CA 0.933 55.758 54.840 -0.026 0.000 0.745 104 L CB -0.420 41.584 42.059 -0.090 0.000 0.894 104 L HN 0.202 nan 8.230 nan 0.000 0.432 105 L N -0.357 120.860 121.223 -0.010 0.000 2.127 105 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 105 L C 2.828 179.713 176.870 0.025 0.000 1.089 105 L CA 1.122 55.964 54.840 0.003 0.000 0.757 105 L CB -0.739 41.322 42.059 0.002 0.000 0.899 105 L HN 0.272 nan 8.230 nan 0.000 0.434 106 A N 0.091 122.928 122.820 0.028 0.000 1.969 106 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 106 A C 2.191 179.809 177.584 0.056 0.000 1.169 106 A CA 1.212 53.274 52.037 0.040 0.000 0.635 106 A CB -0.483 18.538 19.000 0.035 0.000 0.810 106 A HN 0.353 nan 8.150 nan 0.000 0.445 107 I N -0.404 120.197 120.570 0.051 0.000 2.315 107 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 107 I C 2.948 179.111 176.117 0.076 0.000 1.117 107 I CA 0.850 62.192 61.300 0.069 0.000 1.404 107 I CB -0.274 37.758 38.000 0.052 0.000 1.071 107 I HN 0.355 nan 8.210 nan 0.000 0.419 108 A N 0.703 123.554 122.820 0.052 0.000 1.883 108 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 108 A C 1.978 179.591 177.584 0.048 0.000 1.186 108 A CA 2.120 54.184 52.037 0.045 0.000 0.624 108 A CB -0.636 18.380 19.000 0.026 0.000 0.822 108 A HN 0.350 nan 8.150 nan 0.000 0.444 109 D N -0.688 119.756 120.400 0.072 0.000 2.104 109 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 109 D C 1.903 178.276 176.300 0.122 0.000 0.994 109 D CA 1.595 55.675 54.000 0.132 0.000 0.830 109 D CB -0.434 40.445 40.800 0.132 0.000 0.959 109 D HN 0.739 nan 8.370 nan 0.000 0.452 110 E N 0.446 120.708 120.200 0.103 0.000 2.077 110 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 110 E C 2.417 179.115 176.600 0.164 0.000 0.989 110 E CA 0.523 56.986 56.400 0.105 0.000 0.800 110 E CB -0.085 29.722 29.700 0.178 0.000 0.746 110 E HN 0.222 nan 8.360 nan 0.000 0.452 111 L N 0.662 122.013 121.223 0.214 0.000 2.056 111 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 111 L C 2.764 179.684 176.870 0.083 0.000 1.078 111 L CA 1.311 56.308 54.840 0.261 0.000 0.749 111 L CB -0.362 41.779 42.059 0.138 0.000 0.901 111 L HN 0.254 nan 8.230 nan 0.000 0.433 112 E N -0.700 119.454 120.200 -0.076 0.000 2.028 112 E HA -0.193 4.157 4.350 -0.001 0.000 0.190 112 E C 2.042 178.400 176.600 -0.404 0.000 0.984 112 E CA 1.070 57.309 56.400 -0.268 0.000 0.800 112 E CB 0.149 29.564 29.700 -0.477 0.000 0.758 112 E HN 0.585 nan 8.360 nan 0.000 0.448 113 H N -1.304 117.688 119.070 -0.131 0.000 2.520 113 H HA 0.120 4.676 4.556 -0.000 0.000 0.279 113 H C 1.740 176.784 175.328 -0.473 0.000 0.990 113 H CA 1.109 57.015 56.048 -0.236 0.000 1.288 113 H CB 0.490 30.177 29.762 -0.125 0.000 1.446 113 H HN 0.129 nan 8.280 nan 0.000 0.538 114 T N -0.652 113.663 114.554 -0.397 0.000 3.031 114 T HA -0.031 4.319 4.350 -0.001 0.000 0.254 114 T C 1.287 175.398 174.700 -0.982 0.000 1.060 114 T CA 0.486 62.158 62.100 -0.713 0.000 1.135 114 T CB 0.024 68.397 68.868 -0.824 0.000 0.896 114 T HN 0.415 nan 8.240 nan 0.000 0.472 115 W N -0.195 120.951 121.300 -0.256 0.000 2.975 115 W HA 0.340 5.000 4.660 -0.000 0.000 0.316 115 W C 0.477 176.943 176.519 -0.089 0.000 1.131 115 W CA -0.583 56.678 57.345 -0.140 0.000 1.624 115 W CB 0.042 29.465 29.460 -0.062 0.000 1.038 115 W HN 0.343 nan 8.180 nan 0.000 0.571 116 H N -0.640 118.500 119.070 0.117 0.000 2.958 116 H HA -0.180 4.375 4.556 -0.001 0.000 0.274 116 H C 0.877 176.246 175.328 0.069 0.000 1.184 116 H CA 0.478 56.560 56.048 0.056 0.000 1.143 116 H CB -1.601 28.190 29.762 0.047 0.000 1.297 116 H HN 0.162 nan 8.280 nan 0.000 0.356 117 A N 0.722 123.637 122.820 0.158 0.000 3.077 117 A HA 0.202 4.522 4.320 -0.001 0.000 0.255 117 A C 1.692 179.313 177.584 0.062 0.000 1.728 117 A CA 0.565 52.666 52.037 0.106 0.000 1.383 117 A CB -0.351 18.704 19.000 0.093 0.000 1.097 117 A HN 0.445 nan 8.150 nan 0.000 0.634 118 T N 0.150 114.740 114.554 0.059 0.000 2.592 118 T HA -0.217 4.133 4.350 -0.001 0.000 0.267 118 T C 1.930 176.652 174.700 0.037 0.000 1.060 118 T CA 2.234 64.353 62.100 0.033 0.000 1.167 118 T CB -0.271 68.620 68.868 0.039 0.000 0.863 118 T HN 0.332 nan 8.240 nan 0.000 0.431 119 V N 2.317 122.257 119.914 0.044 0.000 2.407 119 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 119 V C 2.444 178.583 176.094 0.076 0.000 1.055 119 V CA 1.468 63.802 62.300 0.057 0.000 1.049 119 V CB -0.588 31.264 31.823 0.047 0.000 0.662 119 V HN 0.494 nan 8.190 nan 0.000 0.455 120 N N 0.404 119.126 118.700 0.037 0.000 2.188 120 N HA -0.111 4.629 4.740 -0.001 0.000 0.184 120 N C 1.967 177.540 175.510 0.106 0.000 1.018 120 N CA 1.548 54.612 53.050 0.023 0.000 0.858 120 N CB -0.243 38.219 38.487 -0.042 0.000 0.989 120 N HN 0.497 nan 8.380 nan 0.000 0.426 121 A N 1.441 124.303 122.820 0.071 0.000 1.865 121 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 121 A C 2.410 180.038 177.584 0.073 0.000 1.191 121 A CA 2.091 54.162 52.037 0.058 0.000 0.623 121 A CB -0.920 18.083 19.000 0.005 0.000 0.826 121 A HN 0.320 nan 8.150 nan 0.000 0.444 122 A N -1.505 121.359 122.820 0.073 0.000 1.972 122 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 122 A C 2.038 179.672 177.584 0.084 0.000 1.169 122 A CA 1.621 53.694 52.037 0.060 0.000 0.635 122 A CB -0.716 18.317 19.000 0.054 0.000 0.810 122 A HN 0.707 nan 8.150 nan 0.000 0.446 123 F N 0.820 120.757 119.950 -0.021 0.000 2.102 123 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 123 F C 2.156 177.926 175.800 -0.050 0.000 1.105 123 F CA 2.170 60.156 58.000 -0.024 0.000 1.239 123 F CB -0.186 38.808 39.000 -0.011 0.000 0.991 123 F HN 0.037 nan 8.300 nan 0.000 0.474 124 V N 0.145 120.188 119.914 0.214 0.000 2.548 124 V HA -0.213 3.907 4.120 -0.001 0.000 0.249 124 V C 2.404 178.444 176.094 -0.091 0.000 1.055 124 V CA 1.898 64.228 62.300 0.049 0.000 1.065 124 V CB -0.814 31.059 31.823 0.083 0.000 0.681 124 V HN 0.190 nan 8.190 nan 0.000 0.462 125 R N 0.528 120.998 120.500 -0.050 0.000 2.081 125 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 125 R C 2.374 178.604 176.300 -0.118 0.000 1.131 125 R CA 1.929 57.989 56.100 -0.067 0.000 0.960 125 R CB -0.417 29.865 30.300 -0.030 0.000 0.856 125 R HN 0.682 nan 8.270 nan 0.000 0.436 126 E N -0.381 119.734 120.200 -0.141 0.000 2.077 126 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 126 E C 1.691 178.144 176.600 -0.245 0.000 0.989 126 E CA 1.592 57.886 56.400 -0.175 0.000 0.800 126 E CB -0.042 29.538 29.700 -0.199 0.000 0.746 126 E HN 0.451 nan 8.360 nan 0.000 0.452 127 S N 0.691 116.168 115.700 -0.371 0.000 2.356 127 S HA -0.149 4.321 4.470 -0.001 0.000 0.223 127 S C 2.273 176.527 174.600 -0.576 0.000 1.032 127 S CA 1.132 59.010 58.200 -0.537 0.000 1.005 127 S CB -0.568 62.203 63.200 -0.715 0.000 0.867 127 S HN 0.391 nan 8.310 nan 0.000 0.449 128 A N 2.087 124.654 122.820 -0.422 0.000 1.884 128 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 128 A C 2.258 179.761 177.584 -0.134 0.000 1.197 128 A CA 2.075 53.952 52.037 -0.267 0.000 0.637 128 A CB -1.210 17.698 19.000 -0.155 0.000 0.827 128 A HN 0.769 nan 8.150 nan 0.000 0.450 129 E N -0.487 119.646 120.200 -0.111 0.000 2.077 129 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 129 E C 1.925 178.507 176.600 -0.029 0.000 0.989 129 E CA 1.531 57.894 56.400 -0.061 0.000 0.800 129 E CB -0.143 29.520 29.700 -0.060 0.000 0.746 129 E HN 0.343 nan 8.360 nan 0.000 0.452 130 V N 0.508 120.411 119.914 -0.017 0.000 2.307 130 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 130 V C 2.101 178.296 176.094 0.169 0.000 1.045 130 V CA 1.701 64.038 62.300 0.063 0.000 1.024 130 V CB -0.705 31.171 31.823 0.089 0.000 0.651 130 V HN 0.360 nan 8.190 nan 0.000 0.449 131 Y N 0.109 120.363 120.300 -0.076 0.000 2.256 131 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 131 Y C 2.640 178.495 175.900 -0.075 0.000 1.155 131 Y CA 0.982 59.047 58.100 -0.058 0.000 1.203 131 Y CB -0.815 37.618 38.460 -0.044 0.000 0.980 131 Y HN 0.262 nan 8.280 nan 0.000 0.530 132 Q N 0.796 120.638 119.800 0.069 0.000 1.967 132 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 132 Q C 2.020 177.905 176.000 -0.191 0.000 0.985 132 Q CA 1.918 57.693 55.803 -0.045 0.000 0.839 132 Q CB -0.304 28.411 28.738 -0.038 0.000 0.906 132 Q HN 0.580 nan 8.270 nan 0.000 0.423 133 Q N -0.306 119.416 119.800 -0.131 0.000 2.135 133 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 133 Q C 1.617 177.495 176.000 -0.203 0.000 0.981 133 Q CA 1.092 56.801 55.803 -0.156 0.000 0.856 133 Q CB -0.031 28.673 28.738 -0.057 0.000 0.902 133 Q HN 0.134 nan 8.270 nan 0.000 0.425 134 R N 0.060 120.495 120.500 -0.108 0.000 2.388 134 R HA 0.084 4.424 4.340 -0.001 0.000 0.247 134 R C -0.574 175.780 176.300 0.090 0.000 0.931 134 R CA 0.006 56.109 56.100 0.006 0.000 1.082 134 R CB -0.111 30.197 30.300 0.014 0.000 1.135 134 R HN 0.387 nan 8.270 nan 0.000 0.525 135 H N 0.295 119.409 119.070 0.072 0.000 2.750 135 H HA -0.118 4.437 4.556 -0.001 0.000 0.327 135 H C 0.403 175.842 175.328 0.186 0.000 1.199 135 H CA 0.397 56.507 56.048 0.103 0.000 1.149 135 H CB -0.606 29.200 29.762 0.073 0.000 1.543 135 H HN 0.065 nan 8.280 nan 0.000 0.427 136 K N 0.360 120.872 120.400 0.186 0.000 2.402 136 K HA 0.270 4.590 4.320 -0.001 0.000 0.203 136 K C 1.220 177.961 176.600 0.234 0.000 1.077 136 K CA -0.067 56.277 56.287 0.094 0.000 1.051 136 K CB 0.927 33.135 32.500 -0.487 0.000 0.907 136 K HN 0.280 nan 8.250 nan 0.000 0.554 137 L N 1.556 122.949 121.223 0.284 0.000 2.476 137 L HA 0.181 4.520 4.340 -0.001 0.000 0.264 137 L C 1.181 178.223 176.870 0.287 0.000 1.224 137 L CA -0.419 54.582 54.840 0.268 0.000 0.821 137 L CB 0.205 42.371 42.059 0.179 0.000 1.101 137 L HN 0.037 nan 8.230 nan 0.000 0.488 138 R N 1.126 121.755 120.500 0.215 0.000 2.538 138 R HA -0.158 4.182 4.340 -0.001 0.000 0.273 138 R C 0.834 177.190 176.300 0.094 0.000 0.967 138 R CA -0.043 56.158 56.100 0.168 0.000 1.101 138 R CB 0.444 30.807 30.300 0.106 0.000 0.908 138 R HN 0.547 nan 8.270 nan 0.000 0.411 139 K N 2.571 122.981 120.400 0.017 0.000 2.026 139 K HA -0.293 4.027 4.320 -0.001 0.000 0.225 139 K C 1.442 178.027 176.600 -0.026 0.000 0.925 139 K CA 2.595 58.836 56.287 -0.077 0.000 1.000 139 K CB -0.807 31.645 32.500 -0.080 0.000 0.806 139 K HN 0.884 nan 8.250 nan 0.000 0.500 140 G N -2.814 105.984 108.800 -0.003 0.000 2.443 140 G HA2 0.404 4.364 3.960 -0.001 0.000 0.188 140 G HA3 0.404 4.364 3.960 -0.001 0.000 0.188 140 G C -0.188 174.725 174.900 0.022 0.000 1.654 140 G CA 0.298 45.403 45.100 0.008 0.000 0.685 140 G HN 0.309 nan 8.290 nan 0.000 0.694 141 S N 0.000 115.710 115.700 0.017 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 141 S CA 0.000 58.212 58.200 0.021 0.000 1.107 141 S CB 0.000 63.210 63.200 0.017 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517