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 2uun_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAAAGLSA ATALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 K N 2.583 122.934 120.400 -0.081 0.000 3.538 2 K HA -0.122 4.198 4.320 -0.000 0.000 0.251 2 K C -0.495 176.054 176.600 -0.085 0.000 1.061 2 K CA 1.562 57.804 56.287 -0.074 0.000 1.095 2 K CB -0.444 32.018 32.500 -0.064 0.000 1.448 2 K HN 0.566 nan 8.250 nan 0.000 0.483 3 T N 1.400 115.906 114.554 -0.080 0.000 2.909 3 T HA 0.420 4.770 4.350 -0.000 0.000 0.299 3 T C -2.058 172.593 174.700 -0.082 0.000 1.073 3 T CA -1.978 60.073 62.100 -0.082 0.000 0.999 3 T CB 1.940 70.754 68.868 -0.091 0.000 1.098 3 T HN 0.033 nan 8.240 nan 0.000 0.477 4 P HA -0.129 nan 4.420 nan 0.000 0.217 4 P C 1.787 179.020 177.300 -0.112 0.000 1.162 4 P CA 1.202 64.242 63.100 -0.100 0.000 0.901 4 P CB -0.039 31.583 31.700 -0.130 0.000 0.793 5 L N -1.287 119.853 121.223 -0.138 0.000 2.017 5 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 5 L C 2.545 179.369 176.870 -0.077 0.000 1.073 5 L CA 2.514 57.284 54.840 -0.117 0.000 0.745 5 L CB -1.842 40.145 42.059 -0.121 0.000 0.894 5 L HN 0.188 nan 8.230 nan 0.000 0.432 6 T N -4.727 109.784 114.554 -0.073 0.000 3.014 6 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 6 T C 1.472 176.138 174.700 -0.056 0.000 1.078 6 T CA 0.943 63.007 62.100 -0.060 0.000 1.135 6 T CB -0.164 68.667 68.868 -0.061 0.000 0.895 6 T HN 0.121 nan 8.240 nan 0.000 0.480 7 D N 1.941 122.306 120.400 -0.058 0.000 2.097 7 D HA 0.062 4.702 4.640 -0.000 0.000 0.195 7 D C 2.390 178.662 176.300 -0.046 0.000 0.989 7 D CA 1.433 55.403 54.000 -0.049 0.000 0.827 7 D CB -0.560 40.211 40.800 -0.049 0.000 0.966 7 D HN 0.486 nan 8.370 nan 0.000 0.456 8 A N -0.037 122.751 122.820 -0.052 0.000 1.851 8 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 8 A C 2.540 180.098 177.584 -0.042 0.000 1.195 8 A CA 1.923 53.932 52.037 -0.047 0.000 0.622 8 A CB -1.082 17.884 19.000 -0.057 0.000 0.831 8 A HN 0.182 nan 8.150 nan 0.000 0.444 9 V N -0.452 119.434 119.914 -0.046 0.000 2.332 9 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 9 V C 2.821 178.887 176.094 -0.046 0.000 1.055 9 V CA 2.388 64.660 62.300 -0.046 0.000 1.038 9 V CB -0.835 30.960 31.823 -0.047 0.000 0.651 9 V HN 0.603 nan 8.190 nan 0.000 0.450 10 S N -0.353 115.321 115.700 -0.043 0.000 2.359 10 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 10 S C 2.112 176.691 174.600 -0.035 0.000 1.035 10 S CA 2.185 60.361 58.200 -0.040 0.000 1.018 10 S CB -0.363 62.815 63.200 -0.038 0.000 0.876 10 S HN 0.819 nan 8.310 nan 0.000 0.448 11 T N 2.164 116.700 114.554 -0.031 0.000 2.674 11 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 11 T C 2.066 176.751 174.700 -0.025 0.000 1.039 11 T CA 1.241 63.326 62.100 -0.024 0.000 1.150 11 T CB -0.866 67.990 68.868 -0.020 0.000 0.864 11 T HN 0.442 nan 8.240 nan 0.000 0.427 12 A N 2.176 124.979 122.820 -0.028 0.000 1.884 12 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 12 A C 2.196 179.754 177.584 -0.044 0.000 1.197 12 A CA 2.333 54.353 52.037 -0.029 0.000 0.637 12 A CB -1.152 17.828 19.000 -0.032 0.000 0.827 12 A HN 0.493 nan 8.150 nan 0.000 0.450 13 D N -0.313 120.053 120.400 -0.056 0.000 2.117 13 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 13 D C 2.333 178.605 176.300 -0.047 0.000 0.987 13 D CA 2.026 55.987 54.000 -0.064 0.000 0.829 13 D CB -0.184 40.577 40.800 -0.064 0.000 0.961 13 D HN 0.501 nan 8.370 nan 0.000 0.460 14 S N -0.857 114.821 115.700 -0.035 0.000 2.447 14 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 14 S C 1.611 176.198 174.600 -0.021 0.000 1.006 14 S CA 0.741 58.925 58.200 -0.027 0.000 0.957 14 S CB -0.347 62.839 63.200 -0.022 0.000 0.773 14 S HN 0.348 nan 8.310 nan 0.000 0.507 15 Q N 0.404 120.193 119.800 -0.019 0.000 2.319 15 Q HA 0.399 4.739 4.340 -0.000 0.000 0.202 15 Q C 1.163 177.158 176.000 -0.009 0.000 0.896 15 Q CA 0.206 56.003 55.803 -0.010 0.000 0.942 15 Q CB 0.277 29.014 28.738 -0.002 0.000 1.083 15 Q HN 0.673 nan 8.270 nan 0.000 0.510 16 G N 2.256 111.041 108.800 -0.025 0.000 2.225 16 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 16 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 16 G C -0.187 174.699 174.900 -0.023 0.000 1.024 16 G CA 0.526 45.606 45.100 -0.032 0.000 0.784 16 G HN 0.385 nan 8.290 nan 0.000 0.507 17 R N -1.326 119.164 120.500 -0.017 0.000 2.778 17 R HA 0.755 5.095 4.340 -0.000 0.000 0.277 17 R C -0.024 176.281 176.300 0.008 0.000 0.977 17 R CA -1.234 54.894 56.100 0.045 0.000 0.950 17 R CB 1.148 31.493 30.300 0.076 0.000 1.165 17 R HN -0.024 nan 8.270 nan 0.000 0.474 18 F N 1.119 121.062 119.950 -0.011 0.000 2.633 18 F HA 0.022 4.549 4.527 -0.000 0.000 0.338 18 F C 0.909 176.699 175.800 -0.016 0.000 1.206 18 F CA 0.091 58.083 58.000 -0.013 0.000 1.378 18 F CB 0.302 39.296 39.000 -0.011 0.000 1.116 18 F HN 0.225 nan 8.300 nan 0.000 0.615 19 L N 2.183 123.503 121.223 0.162 0.000 2.367 19 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 19 L C 0.454 177.371 176.870 0.078 0.000 1.129 19 L CA -0.268 54.618 54.840 0.077 0.000 0.839 19 L CB 0.428 42.509 42.059 0.038 0.000 1.133 19 L HN 0.727 nan 8.230 nan 0.000 0.453 20 S N 0.426 116.151 115.700 0.041 0.000 2.745 20 S HA 0.258 4.728 4.470 -0.000 0.000 0.292 20 S C 1.220 175.820 174.600 -0.001 0.000 1.127 20 S CA -0.089 58.126 58.200 0.025 0.000 1.007 20 S CB 1.470 64.685 63.200 0.026 0.000 1.165 20 S HN 0.691 nan 8.310 nan 0.000 0.544 21 S N 0.359 116.059 115.700 -0.001 0.000 2.402 21 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 21 S C 1.681 176.273 174.600 -0.014 0.000 1.030 21 S CA 1.970 60.165 58.200 -0.008 0.000 1.003 21 S CB -1.844 61.366 63.200 0.017 0.000 0.813 21 S HN 0.794 nan 8.310 nan 0.000 0.477 22 T N 2.524 117.076 114.554 -0.003 0.000 2.580 22 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 22 T C 1.698 176.382 174.700 -0.026 0.000 1.063 22 T CA 2.046 64.144 62.100 -0.004 0.000 1.170 22 T CB -0.680 68.188 68.868 0.000 0.000 0.863 22 T HN 0.592 nan 8.240 nan 0.000 0.418 23 E N 0.598 120.777 120.200 -0.034 0.000 2.204 23 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 23 E C 2.150 178.690 176.600 -0.100 0.000 0.990 23 E CA 0.530 56.898 56.400 -0.053 0.000 0.821 23 E CB -0.299 29.378 29.700 -0.038 0.000 0.750 23 E HN 0.404 nan 8.360 nan 0.000 0.477 24 I N 0.676 121.164 120.570 -0.136 0.000 2.315 24 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 24 I C 2.127 177.989 176.117 -0.425 0.000 1.117 24 I CA 1.403 62.524 61.300 -0.299 0.000 1.404 24 I CB -0.960 36.848 38.000 -0.320 0.000 1.071 24 I HN 0.224 nan 8.210 nan 0.000 0.419 25 Q N 0.326 120.021 119.800 -0.174 0.000 2.079 25 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 25 Q C 2.470 178.482 176.000 0.020 0.000 0.974 25 Q CA 1.409 57.220 55.803 0.013 0.000 0.840 25 Q CB -0.035 28.754 28.738 0.085 0.000 0.898 25 Q HN 0.324 nan 8.270 nan 0.000 0.430 26 V N 0.977 120.871 119.914 -0.034 0.000 2.282 26 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 26 V C 2.255 178.300 176.094 -0.082 0.000 1.057 26 V CA 2.031 64.304 62.300 -0.045 0.000 1.032 26 V CB -1.104 30.682 31.823 -0.062 0.000 0.645 26 V HN 0.450 nan 8.190 nan 0.000 0.447 27 A N -0.643 122.099 122.820 -0.130 0.000 1.933 27 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 27 A C 2.040 179.644 177.584 0.033 0.000 1.175 27 A CA 1.706 53.637 52.037 -0.176 0.000 0.628 27 A CB -0.666 18.299 19.000 -0.057 0.000 0.814 27 A HN 0.431 nan 8.150 nan 0.000 0.444 28 F N 0.562 120.577 119.950 0.109 0.000 2.095 28 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 28 F C 2.657 178.501 175.800 0.074 0.000 1.104 28 F CA 0.674 58.758 58.000 0.140 0.000 1.232 28 F CB -1.383 37.669 39.000 0.087 0.000 0.987 28 F HN 0.261 nan 8.300 nan 0.000 0.475 29 G N -0.473 108.460 108.800 0.222 0.000 2.553 29 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.218 29 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.218 29 G C 1.782 176.697 174.900 0.026 0.000 1.195 29 G CA 1.352 46.507 45.100 0.092 0.000 0.779 29 G HN 0.248 nan 8.290 nan 0.000 0.577 30 R N 0.102 120.549 120.500 -0.088 0.000 2.094 30 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 30 R C 2.309 178.520 176.300 -0.149 0.000 1.137 30 R CA 1.782 57.757 56.100 -0.209 0.000 0.943 30 R CB -0.962 29.072 30.300 -0.443 0.000 0.850 30 R HN 0.354 nan 8.270 nan 0.000 0.433 31 F N 0.675 120.675 119.950 0.083 0.000 2.293 31 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 31 F C 2.515 178.355 175.800 0.067 0.000 1.086 31 F CA 1.105 59.152 58.000 0.079 0.000 1.375 31 F CB -0.520 38.544 39.000 0.107 0.000 1.045 31 F HN 0.068 nan 8.300 nan 0.000 0.516 32 R N 0.709 121.343 120.500 0.223 0.000 2.066 32 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 32 R C 2.114 178.466 176.300 0.088 0.000 1.131 32 R CA 1.560 57.738 56.100 0.130 0.000 0.955 32 R CB -0.565 29.793 30.300 0.096 0.000 0.851 32 R HN 0.234 nan 8.270 nan 0.000 0.432 33 Q N 0.395 120.236 119.800 0.068 0.000 2.224 33 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 33 Q C 1.798 177.831 176.000 0.056 0.000 0.970 33 Q CA 1.777 57.607 55.803 0.046 0.000 0.865 33 Q CB -0.307 28.447 28.738 0.025 0.000 0.922 33 Q HN 0.407 nan 8.270 nan 0.000 0.445 34 A N 0.343 123.209 122.820 0.077 0.000 1.948 34 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 34 A C 2.268 179.900 177.584 0.079 0.000 1.177 34 A CA 1.970 54.059 52.037 0.088 0.000 0.636 34 A CB -1.214 17.872 19.000 0.145 0.000 0.815 34 A HN 0.526 nan 8.150 nan 0.000 0.449 35 A N -0.106 122.760 122.820 0.077 0.000 1.851 35 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 35 A C 2.579 180.190 177.584 0.045 0.000 1.195 35 A CA 2.611 54.683 52.037 0.058 0.000 0.622 35 A CB -1.265 17.766 19.000 0.051 0.000 0.831 35 A HN 1.173 nan 8.150 nan 0.000 0.444 36 A N -0.671 122.173 122.820 0.040 0.000 1.858 36 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 36 A C 2.522 180.127 177.584 0.036 0.000 1.190 36 A CA 2.183 54.238 52.037 0.031 0.000 0.617 36 A CB -1.635 17.379 19.000 0.023 0.000 0.827 36 A HN 0.886 nan 8.150 nan 0.000 0.443 37 G N -0.043 108.786 108.800 0.047 0.000 2.529 37 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 37 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 37 G C 1.562 176.493 174.900 0.051 0.000 1.177 37 G CA 1.264 46.400 45.100 0.059 0.000 0.773 37 G HN 0.446 nan 8.290 nan 0.000 0.573 38 L N 0.309 121.563 121.223 0.051 0.000 2.083 38 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 38 L C 3.186 180.079 176.870 0.038 0.000 1.083 38 L CA 1.029 55.898 54.840 0.047 0.000 0.752 38 L CB -0.387 41.703 42.059 0.052 0.000 0.899 38 L HN 0.213 nan 8.230 nan 0.000 0.433 39 S N -0.215 115.506 115.700 0.034 0.000 2.348 39 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 39 S C 2.220 176.832 174.600 0.021 0.000 1.033 39 S CA 1.281 59.497 58.200 0.027 0.000 1.010 39 S CB -0.234 62.981 63.200 0.024 0.000 0.891 39 S HN 0.491 nan 8.310 nan 0.000 0.442 40 A N 1.506 124.336 122.820 0.016 0.000 1.917 40 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 40 A C 2.328 179.916 177.584 0.006 0.000 1.182 40 A CA 2.081 54.118 52.037 -0.001 0.000 0.633 40 A CB -1.214 17.780 19.000 -0.010 0.000 0.819 40 A HN 0.569 nan 8.150 nan 0.000 0.448 41 A N -1.006 121.827 122.820 0.022 0.000 1.883 41 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 41 A C 2.330 179.929 177.584 0.025 0.000 1.186 41 A CA 2.442 54.494 52.037 0.025 0.000 0.624 41 A CB -1.459 17.565 19.000 0.039 0.000 0.822 41 A HN 0.470 nan 8.150 nan 0.000 0.444 42 T N 0.566 115.137 114.554 0.028 0.000 2.665 42 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 42 T C 2.200 176.916 174.700 0.026 0.000 1.035 42 T CA 1.939 64.056 62.100 0.028 0.000 1.151 42 T CB -0.600 68.285 68.868 0.028 0.000 0.862 42 T HN 0.635 nan 8.240 nan 0.000 0.438 43 A N 1.337 124.171 122.820 0.023 0.000 1.858 43 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 43 A C 2.373 179.976 177.584 0.031 0.000 1.190 43 A CA 1.315 53.367 52.037 0.026 0.000 0.617 43 A CB -0.970 18.045 19.000 0.024 0.000 0.827 43 A HN 0.471 nan 8.150 nan 0.000 0.443 44 L N -0.699 120.539 121.223 0.025 0.000 2.042 44 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 44 L C 2.807 179.697 176.870 0.033 0.000 1.076 44 L CA 1.834 56.695 54.840 0.035 0.000 0.749 44 L CB -1.024 41.049 42.059 0.023 0.000 0.893 44 L HN 0.367 nan 8.230 nan 0.000 0.432 45 T N -0.902 113.666 114.554 0.024 0.000 2.720 45 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 45 T C 2.129 176.845 174.700 0.027 0.000 1.037 45 T CA 1.775 63.889 62.100 0.022 0.000 1.144 45 T CB -0.209 68.672 68.868 0.023 0.000 0.864 45 T HN 0.544 nan 8.240 nan 0.000 0.444 46 S N 1.590 117.308 115.700 0.029 0.000 2.387 46 S HA 0.144 4.614 4.470 -0.000 0.000 0.226 46 S C 2.105 176.725 174.600 0.034 0.000 1.026 46 S CA 0.760 58.977 58.200 0.029 0.000 0.972 46 S CB -0.362 62.854 63.200 0.027 0.000 0.814 46 S HN 0.434 nan 8.310 nan 0.000 0.477 47 A N 0.878 123.723 122.820 0.041 0.000 2.261 47 A HA 0.699 5.019 4.320 -0.000 0.000 0.208 47 A C 2.086 179.703 177.584 0.055 0.000 1.223 47 A CA 0.787 52.854 52.037 0.049 0.000 0.833 47 A CB -1.117 17.919 19.000 0.059 0.000 0.830 47 A HN 0.796 nan 8.150 nan 0.000 0.483 48 A N 0.843 123.690 122.820 0.045 0.000 1.873 48 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 48 A C 1.751 179.361 177.584 0.043 0.000 1.193 48 A CA 2.053 54.115 52.037 0.043 0.000 0.629 48 A CB -0.455 18.563 19.000 0.030 0.000 0.826 48 A HN 0.489 nan 8.150 nan 0.000 0.447 49 D N -0.231 120.190 120.400 0.035 0.000 2.123 49 D HA 0.041 4.681 4.640 -0.000 0.000 0.200 49 D C 2.238 178.559 176.300 0.035 0.000 0.976 49 D CA 1.415 55.431 54.000 0.028 0.000 0.831 49 D CB -0.618 40.194 40.800 0.021 0.000 0.974 49 D HN 0.437 nan 8.370 nan 0.000 0.469 50 A N 0.908 123.756 122.820 0.047 0.000 1.908 50 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 50 A C 2.377 180.021 177.584 0.100 0.000 1.181 50 A CA 0.977 53.052 52.037 0.063 0.000 0.627 50 A CB -0.813 18.225 19.000 0.062 0.000 0.818 50 A HN 0.182 nan 8.150 nan 0.000 0.445 51 L N -0.655 120.635 121.223 0.113 0.000 2.056 51 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 51 L C 2.487 179.435 176.870 0.130 0.000 1.078 51 L CA 1.225 56.172 54.840 0.178 0.000 0.749 51 L CB -0.474 41.678 42.059 0.155 0.000 0.901 51 L HN 0.389 nan 8.230 nan 0.000 0.433 52 I N -0.824 119.780 120.570 0.057 0.000 2.113 52 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 52 I C 2.635 178.708 176.117 -0.074 0.000 1.070 52 I CA 1.427 62.727 61.300 0.000 0.000 1.332 52 I CB -0.411 37.591 38.000 0.003 0.000 1.044 52 I HN 0.186 nan 8.210 nan 0.000 0.402 53 S N 1.111 116.776 115.700 -0.058 0.000 2.359 53 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 53 S C 2.201 176.684 174.600 -0.196 0.000 1.035 53 S CA 1.362 59.505 58.200 -0.096 0.000 1.018 53 S CB -1.248 61.926 63.200 -0.043 0.000 0.876 53 S HN 0.632 nan 8.310 nan 0.000 0.448 54 G N 1.879 110.577 108.800 -0.171 0.000 2.529 54 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 54 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 54 G C 1.610 175.856 174.900 -1.089 0.000 1.177 54 G CA 1.309 46.162 45.100 -0.413 0.000 0.773 54 G HN 0.645 nan 8.290 nan 0.000 0.573 55 A N 1.132 123.444 122.820 -0.847 0.000 1.858 55 A HA 0.253 4.572 4.320 -0.000 0.000 0.216 55 A C 2.896 180.138 177.584 -0.570 0.000 1.190 55 A CA 2.569 54.168 52.037 -0.731 0.000 0.617 55 A CB -1.049 17.840 19.000 -0.185 0.000 0.827 55 A HN 1.021 nan 8.150 nan 0.000 0.443 56 A N -1.179 121.353 122.820 -0.481 0.000 1.903 56 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 56 A C 2.160 179.115 177.584 -1.049 0.000 1.191 56 A CA 2.407 54.037 52.037 -0.678 0.000 0.638 56 A CB -0.610 18.113 19.000 -0.463 0.000 0.823 56 A HN 0.512 nan 8.150 nan 0.000 0.451 57 Q N -0.621 118.804 119.800 -0.625 0.000 2.119 57 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 57 Q C 2.171 177.957 176.000 -0.357 0.000 0.972 57 Q CA 1.889 57.465 55.803 -0.378 0.000 0.847 57 Q CB -0.676 27.940 28.738 -0.204 0.000 0.903 57 Q HN 0.603 nan 8.270 nan 0.000 0.433 58 A N -0.714 121.835 122.820 -0.451 0.000 1.908 58 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 58 A C 2.258 179.701 177.584 -0.234 0.000 1.181 58 A CA 1.757 53.613 52.037 -0.302 0.000 0.627 58 A CB -0.889 17.913 19.000 -0.329 0.000 0.818 58 A HN 0.253 nan 8.150 nan 0.000 0.445 59 V N -1.009 118.707 119.914 -0.330 0.000 2.261 59 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 59 V C 2.443 178.460 176.094 -0.130 0.000 1.047 59 V CA 2.057 64.237 62.300 -0.200 0.000 1.015 59 V CB -1.202 30.427 31.823 -0.324 0.000 0.642 59 V HN 0.662 nan 8.190 nan 0.000 0.446 60 Y N 1.152 121.351 120.300 -0.169 0.000 2.256 60 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 60 Y C 2.483 178.286 175.900 -0.162 0.000 1.155 60 Y CA 0.772 58.758 58.100 -0.190 0.000 1.203 60 Y CB -1.252 37.099 38.460 -0.181 0.000 0.980 60 Y HN 0.356 nan 8.280 nan 0.000 0.530 61 N N -0.700 117.987 118.700 -0.022 0.000 2.106 61 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 61 N C 2.163 177.581 175.510 -0.153 0.000 1.029 61 N CA 1.446 54.453 53.050 -0.072 0.000 0.848 61 N CB -0.807 37.636 38.487 -0.074 0.000 1.007 61 N HN 0.214 nan 8.380 nan 0.000 0.423 62 S N -0.403 115.141 115.700 -0.261 0.000 2.399 62 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 62 S C 0.010 174.151 174.600 -0.765 0.000 1.022 62 S CA 0.886 58.749 58.200 -0.562 0.000 0.983 62 S CB -0.097 62.668 63.200 -0.726 0.000 0.803 62 S HN 0.231 nan 8.310 nan 0.000 0.480 63 F N 0.985 120.877 119.950 -0.097 0.000 2.531 63 F HA 0.418 4.945 4.527 -0.000 0.000 0.333 63 F C -2.025 173.559 175.800 -0.360 0.000 1.292 63 F CA -2.184 55.682 58.000 -0.223 0.000 1.184 63 F CB 1.291 40.039 39.000 -0.420 0.000 1.426 63 F HN 0.029 nan 8.300 nan 0.000 0.559 64 P HA -0.227 nan 4.420 nan 0.000 0.218 64 P C 1.703 178.951 177.300 -0.087 0.000 1.149 64 P CA 1.458 64.522 63.100 -0.059 0.000 0.817 64 P CB -0.249 31.447 31.700 -0.006 0.000 0.785 65 Y N 0.609 120.906 120.300 -0.004 0.000 2.241 65 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 65 Y C 2.042 177.842 175.900 -0.167 0.000 1.166 65 Y CA 1.727 59.782 58.100 -0.074 0.000 1.203 65 Y CB -2.629 35.810 38.460 -0.035 0.000 0.977 65 Y HN -0.006 nan 8.280 nan 0.000 0.529 66 T N -2.496 111.661 114.554 -0.662 0.000 2.977 66 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 66 T C 1.412 175.922 174.700 -0.317 0.000 1.105 66 T CA 1.363 63.156 62.100 -0.511 0.000 1.116 66 T CB -1.012 67.382 68.868 -0.790 0.000 0.878 66 T HN 0.658 nan 8.240 nan 0.000 0.509 67 T N -3.252 111.119 114.554 -0.305 0.000 3.069 67 T HA 0.303 4.653 4.350 -0.000 0.000 0.252 67 T C 1.677 176.257 174.700 -0.201 0.000 1.053 67 T CA -0.130 61.784 62.100 -0.310 0.000 0.964 67 T CB -0.464 68.168 68.868 -0.393 0.000 1.005 67 T HN 0.451 nan 8.240 nan 0.000 0.532 68 C N 0.366 119.564 119.300 -0.170 0.000 2.553 68 C HA 0.502 4.962 4.460 -0.000 0.000 0.447 68 C C 1.141 176.048 174.990 -0.138 0.000 1.351 68 C CA -0.574 58.368 59.018 -0.126 0.000 2.354 68 C CB -0.353 27.333 27.740 -0.090 0.000 2.905 68 C HN 0.514 nan 8.230 nan 0.000 0.554 69 M N 2.747 122.205 119.600 -0.236 0.000 2.255 69 M HA -0.013 4.467 4.480 -0.000 0.000 0.356 69 M C 0.167 176.389 176.300 -0.129 0.000 1.338 69 M CA 1.004 56.115 55.300 -0.315 0.000 0.962 69 M CB 0.302 32.408 32.600 -0.823 0.000 1.877 69 M HN 0.405 nan 8.290 nan 0.000 0.463 70 Q N 1.947 121.729 119.800 -0.030 0.000 2.382 70 Q HA 0.585 4.925 4.340 -0.000 0.000 0.229 70 Q C 0.413 176.518 176.000 0.175 0.000 1.006 70 Q CA 0.351 56.187 55.803 0.056 0.000 0.916 70 Q CB 1.124 29.886 28.738 0.039 0.000 1.235 70 Q HN 0.955 nan 8.270 nan 0.000 0.512 71 G N 1.046 109.950 108.800 0.172 0.000 2.629 71 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 71 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 71 G C -2.429 172.607 174.900 0.226 0.000 1.232 71 G CA -0.614 44.610 45.100 0.206 0.000 0.803 71 G HN 0.430 nan 8.290 nan 0.000 0.638 72 P HA 0.051 nan 4.420 nan 0.000 0.235 72 P C 1.550 178.908 177.300 0.097 0.000 1.177 72 P CA 1.027 64.199 63.100 0.120 0.000 0.785 72 P CB 0.028 31.802 31.700 0.122 0.000 0.885 73 N N -1.091 117.622 118.700 0.021 0.000 2.512 73 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 73 N C 0.103 175.520 175.510 -0.155 0.000 1.073 73 N CA 0.783 53.781 53.050 -0.087 0.000 0.911 73 N CB -0.738 37.618 38.487 -0.217 0.000 0.964 73 N HN 0.190 nan 8.380 nan 0.000 0.447 74 Y N -0.366 120.006 120.300 0.120 0.000 2.631 74 Y HA 0.647 5.197 4.550 -0.000 0.000 0.328 74 Y C 0.588 176.442 175.900 -0.077 0.000 1.118 74 Y CA -1.353 56.740 58.100 -0.012 0.000 1.206 74 Y CB 1.187 39.648 38.460 0.001 0.000 1.337 74 Y HN -0.001 nan 8.280 nan 0.000 0.515 75 A N -0.026 122.800 122.820 0.011 0.000 2.965 75 A HA 0.587 4.907 4.320 -0.000 0.000 0.304 75 A C 1.027 178.504 177.584 -0.178 0.000 1.214 75 A CA 0.267 52.236 52.037 -0.113 0.000 0.977 75 A CB -1.037 17.836 19.000 -0.212 0.000 1.127 75 A HN 0.756 nan 8.150 nan 0.000 0.572 76 A N 0.151 122.919 122.820 -0.086 0.000 2.169 76 A HA 0.265 4.585 4.320 -0.000 0.000 0.212 76 A C 0.770 178.302 177.584 -0.087 0.000 1.153 76 A CA 0.957 52.929 52.037 -0.108 0.000 0.756 76 A CB -0.228 18.729 19.000 -0.072 0.000 0.813 76 A HN 0.631 nan 8.150 nan 0.000 0.471 77 D N -3.025 117.339 120.400 -0.060 0.000 2.506 77 D HA 0.366 5.006 4.640 -0.000 0.000 0.254 77 D C 0.681 176.944 176.300 -0.061 0.000 1.089 77 D CA -0.684 53.286 54.000 -0.049 0.000 1.050 77 D CB 0.314 41.104 40.800 -0.017 0.000 1.221 77 D HN -0.134 nan 8.370 nan 0.000 0.589 78 Q N -0.253 119.520 119.800 -0.046 0.000 2.119 78 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 78 Q C 1.985 177.971 176.000 -0.024 0.000 0.972 78 Q CA 1.678 57.458 55.803 -0.039 0.000 0.847 78 Q CB -0.172 28.549 28.738 -0.027 0.000 0.903 78 Q HN 0.566 nan 8.270 nan 0.000 0.433 79 R N -0.935 119.557 120.500 -0.013 0.000 2.080 79 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 79 R C 2.007 178.307 176.300 -0.000 0.000 1.137 79 R CA 1.763 57.862 56.100 -0.002 0.000 0.943 79 R CB -0.780 29.526 30.300 0.009 0.000 0.846 79 R HN 0.423 nan 8.270 nan 0.000 0.431 80 G N 0.538 109.338 108.800 -0.001 0.000 2.394 80 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 80 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 80 G C 1.429 176.328 174.900 -0.001 0.000 1.165 80 G CA 0.573 45.677 45.100 0.006 0.000 0.784 80 G HN 0.237 nan 8.290 nan 0.000 0.535 81 K N 0.543 120.923 120.400 -0.034 0.000 2.089 81 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 81 K C 2.061 178.682 176.600 0.035 0.000 1.048 81 K CA 1.764 58.044 56.287 -0.010 0.000 0.926 81 K CB -0.123 32.332 32.500 -0.075 0.000 0.714 81 K HN 0.180 nan 8.250 nan 0.000 0.448 82 D N -0.203 120.199 120.400 0.004 0.000 2.123 82 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 82 D C 1.712 178.002 176.300 -0.018 0.000 0.976 82 D CA 0.848 54.844 54.000 -0.006 0.000 0.831 82 D CB 0.019 40.812 40.800 -0.012 0.000 0.974 82 D HN 0.090 nan 8.370 nan 0.000 0.469 83 K N 0.591 120.985 120.400 -0.009 0.000 2.044 83 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 83 K C 2.331 178.930 176.600 -0.002 0.000 1.049 83 K CA 0.578 56.857 56.287 -0.014 0.000 0.927 83 K CB -1.017 31.487 32.500 0.007 0.000 0.713 83 K HN 0.223 nan 8.250 nan 0.000 0.443 84 C N 1.021 120.338 119.300 0.028 0.000 2.413 84 C HA -0.136 4.324 4.460 -0.000 0.000 0.278 84 C C 2.925 177.913 174.990 -0.003 0.000 1.224 84 C CA 1.403 60.440 59.018 0.032 0.000 1.732 84 C CB -1.045 26.729 27.740 0.056 0.000 2.050 84 C HN 0.567 nan 8.230 nan 0.000 0.463 85 A N 0.416 123.226 122.820 -0.016 0.000 1.917 85 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 85 A C 2.361 179.892 177.584 -0.089 0.000 1.182 85 A CA 2.067 54.076 52.037 -0.046 0.000 0.633 85 A CB -0.910 18.072 19.000 -0.031 0.000 0.819 85 A HN 0.761 nan 8.150 nan 0.000 0.448 86 R N -0.348 120.065 120.500 -0.145 0.000 2.112 86 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 86 R C 1.605 177.594 176.300 -0.519 0.000 1.137 86 R CA 2.348 58.239 56.100 -0.348 0.000 0.944 86 R CB -0.534 29.562 30.300 -0.341 0.000 0.857 86 R HN 0.510 nan 8.270 nan 0.000 0.435 87 D N 0.229 120.498 120.400 -0.218 0.000 2.084 87 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 87 D C 1.970 178.432 176.300 0.269 0.000 0.990 87 D CA 1.427 55.456 54.000 0.047 0.000 0.826 87 D CB -0.282 40.747 40.800 0.382 0.000 0.971 87 D HN 0.329 nan 8.370 nan 0.000 0.453 88 I N 0.987 121.689 120.570 0.221 0.000 2.194 88 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 88 I C 2.525 178.750 176.117 0.180 0.000 1.093 88 I CA 1.424 62.852 61.300 0.214 0.000 1.355 88 I CB -0.669 37.365 38.000 0.056 0.000 1.046 88 I HN 0.044 nan 8.210 nan 0.000 0.413 89 G N 0.345 109.175 108.800 0.050 0.000 2.476 89 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 89 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 89 G C 1.473 176.461 174.900 0.146 0.000 1.164 89 G CA 0.814 45.935 45.100 0.035 0.000 0.768 89 G HN 0.227 nan 8.290 nan 0.000 0.560 90 Y N 0.005 120.347 120.300 0.070 0.000 2.145 90 Y HA -0.061 4.489 4.550 -0.000 0.000 0.286 90 Y C 2.687 178.562 175.900 -0.041 0.000 1.145 90 Y CA 0.364 58.455 58.100 -0.016 0.000 1.148 90 Y CB -1.299 37.129 38.460 -0.053 0.000 0.981 90 Y HN 0.279 nan 8.280 nan 0.000 0.507 91 Y N -0.805 119.611 120.300 0.194 0.000 2.081 91 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 91 Y C 2.540 178.487 175.900 0.079 0.000 1.163 91 Y CA 1.604 59.779 58.100 0.125 0.000 1.135 91 Y CB -1.018 37.525 38.460 0.138 0.000 0.970 91 Y HN 0.075 nan 8.280 nan 0.000 0.498 92 L N 0.431 121.790 121.223 0.228 0.000 2.012 92 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 92 L C 2.534 179.403 176.870 -0.001 0.000 1.073 92 L CA 1.832 56.743 54.840 0.118 0.000 0.748 92 L CB -0.717 41.404 42.059 0.103 0.000 0.891 92 L HN 0.127 nan 8.230 nan 0.000 0.431 93 R N -1.347 119.118 120.500 -0.058 0.000 2.083 93 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 93 R C 2.152 178.143 176.300 -0.514 0.000 1.137 93 R CA 1.905 57.830 56.100 -0.292 0.000 0.951 93 R CB -0.154 29.997 30.300 -0.248 0.000 0.851 93 R HN 0.297 nan 8.270 nan 0.000 0.434 94 M N 0.048 119.494 119.600 -0.256 0.000 2.159 94 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 94 M C 2.271 178.513 176.300 -0.097 0.000 1.063 94 M CA 1.200 56.425 55.300 -0.124 0.000 1.110 94 M CB -0.652 31.937 32.600 -0.018 0.000 1.374 94 M HN 0.094 nan 8.290 nan 0.000 0.411 95 V N 0.707 120.589 119.914 -0.053 0.000 2.407 95 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 95 V C 2.728 178.768 176.094 -0.089 0.000 1.055 95 V CA 2.254 64.532 62.300 -0.036 0.000 1.049 95 V CB -1.597 30.279 31.823 0.088 0.000 0.662 95 V HN 0.625 nan 8.190 nan 0.000 0.455 96 T N -2.046 112.450 114.554 -0.098 0.000 2.746 96 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 96 T C 1.882 176.589 174.700 0.012 0.000 1.039 96 T CA 1.683 63.747 62.100 -0.060 0.000 1.142 96 T CB -0.558 68.264 68.868 -0.078 0.000 0.866 96 T HN 0.381 nan 8.240 nan 0.000 0.444 97 Y N 1.122 121.380 120.300 -0.070 0.000 2.181 97 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 97 Y C 3.245 179.034 175.900 -0.185 0.000 1.146 97 Y CA -0.557 57.494 58.100 -0.082 0.000 1.164 97 Y CB -1.420 37.021 38.460 -0.032 0.000 0.982 97 Y HN 0.355 nan 8.280 nan 0.000 0.515 98 C N -0.334 118.858 119.300 -0.181 0.000 2.429 98 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 98 C C 2.903 177.585 174.990 -0.514 0.000 1.262 98 C CA 0.608 59.277 59.018 -0.582 0.000 1.733 98 C CB -1.448 25.530 27.740 -1.270 0.000 2.010 98 C HN 0.480 nan 8.230 nan 0.000 0.483 99 L N 0.341 121.396 121.223 -0.280 0.000 2.042 99 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 99 L C 2.374 179.256 176.870 0.020 0.000 1.076 99 L CA 1.592 56.438 54.840 0.010 0.000 0.749 99 L CB -0.514 41.584 42.059 0.066 0.000 0.893 99 L HN 0.369 nan 8.230 nan 0.000 0.432 100 I N -0.281 120.296 120.570 0.012 0.000 2.202 100 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 100 I C 2.682 178.800 176.117 0.002 0.000 1.091 100 I CA 1.193 62.511 61.300 0.030 0.000 1.368 100 I CB -0.444 37.593 38.000 0.062 0.000 1.058 100 I HN 0.173 nan 8.210 nan 0.000 0.410 101 A N 0.332 123.132 122.820 -0.034 0.000 2.119 101 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 101 A C 1.917 179.467 177.584 -0.056 0.000 1.153 101 A CA 1.029 53.031 52.037 -0.058 0.000 0.692 101 A CB -0.796 18.149 19.000 -0.092 0.000 0.799 101 A HN 0.617 nan 8.150 nan 0.000 0.458 102 G N -2.483 106.301 108.800 -0.028 0.000 2.160 102 G HA2 0.220 4.180 3.960 -0.000 0.000 0.244 102 G HA3 0.220 4.180 3.960 -0.000 0.000 0.244 102 G C 0.591 175.515 174.900 0.041 0.000 1.022 102 G CA 0.513 45.627 45.100 0.024 0.000 0.741 102 G HN 1.855 nan 8.290 nan 0.000 0.508 103 G N -2.504 106.295 108.800 -0.001 0.000 2.550 103 G HA2 0.705 4.665 3.960 -0.000 0.000 0.293 103 G HA3 0.705 4.665 3.960 -0.000 0.000 0.293 103 G C 0.620 175.443 174.900 -0.128 0.000 1.402 103 G CA 0.824 45.929 45.100 0.008 0.000 0.784 103 G HN 1.263 nan 8.290 nan 0.000 0.482 104 T N -2.035 112.439 114.554 -0.133 0.000 3.113 104 T HA 0.195 4.545 4.350 -0.000 0.000 0.256 104 T C 2.354 176.931 174.700 -0.206 0.000 1.131 104 T CA 1.606 63.541 62.100 -0.275 0.000 1.074 104 T CB -0.123 68.388 68.868 -0.595 0.000 0.944 104 T HN 1.252 nan 8.240 nan 0.000 0.516 105 G N 3.071 111.766 108.800 -0.176 0.000 2.732 105 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.222 105 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.222 105 G C -0.554 174.191 174.900 -0.257 0.000 1.203 105 G CA 1.237 46.228 45.100 -0.181 0.000 0.780 105 G HN 0.479 nan 8.290 nan 0.000 0.621 106 P HA -0.063 nan 4.420 nan 0.000 0.216 106 P C 2.034 179.154 177.300 -0.300 0.000 1.150 106 P CA 1.214 64.079 63.100 -0.391 0.000 0.837 106 P CB -0.104 31.525 31.700 -0.118 0.000 0.786 107 M N -0.922 118.599 119.600 -0.132 0.000 2.254 107 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 107 M C 1.071 177.352 176.300 -0.031 0.000 1.066 107 M CA 1.713 56.990 55.300 -0.038 0.000 1.123 107 M CB -0.305 32.312 32.600 0.028 0.000 1.388 107 M HN -0.177 nan 8.290 nan 0.000 0.425 108 D N 0.281 120.654 120.400 -0.045 0.000 2.144 108 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 108 D C 1.712 177.960 176.300 -0.088 0.000 0.984 108 D CA 1.325 55.320 54.000 -0.009 0.000 0.834 108 D CB -0.121 40.673 40.800 -0.010 0.000 0.955 108 D HN 0.549 nan 8.370 nan 0.000 0.465 109 E N -1.178 118.885 120.200 -0.228 0.000 2.140 109 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 109 E C 1.381 177.918 176.600 -0.105 0.000 0.973 109 E CA 0.338 56.589 56.400 -0.248 0.000 0.829 109 E CB 0.245 29.688 29.700 -0.429 0.000 0.781 109 E HN 0.218 nan 8.360 nan 0.000 0.466 110 Y N -0.468 119.797 120.300 -0.059 0.000 2.476 110 Y HA 0.142 4.692 4.550 -0.000 0.000 0.283 110 Y C 1.794 177.620 175.900 -0.123 0.000 1.109 110 Y CA 0.270 58.317 58.100 -0.088 0.000 1.246 110 Y CB 0.020 38.433 38.460 -0.078 0.000 1.068 110 Y HN 0.072 nan 8.280 nan 0.000 0.552 111 L N -1.809 119.419 121.223 0.008 0.000 2.588 111 L HA 0.201 4.541 4.340 -0.000 0.000 0.194 111 L C 1.704 178.523 176.870 -0.085 0.000 1.070 111 L CA 0.542 55.320 54.840 -0.102 0.000 0.852 111 L CB -0.131 41.788 42.059 -0.233 0.000 1.199 111 L HN -0.070 nan 8.230 nan 0.000 0.486 112 I N 1.201 121.745 120.570 -0.044 0.000 2.286 112 I HA -0.057 4.113 4.170 -0.000 0.000 0.245 112 I C 1.307 177.414 176.117 -0.018 0.000 1.104 112 I CA 0.659 61.947 61.300 -0.020 0.000 1.397 112 I CB -0.201 37.814 38.000 0.025 0.000 1.072 112 I HN 0.230 nan 8.210 nan 0.000 0.417 113 A N 0.815 123.627 122.820 -0.014 0.000 2.476 113 A HA 0.423 4.743 4.320 -0.000 0.000 0.275 113 A C 1.192 178.771 177.584 -0.009 0.000 1.133 113 A CA 0.662 52.693 52.037 -0.010 0.000 0.797 113 A CB -0.806 18.188 19.000 -0.010 0.000 1.081 113 A HN 0.721 nan 8.150 nan 0.000 0.510 114 G N 2.090 110.886 108.800 -0.007 0.000 2.218 114 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 114 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 114 G C 0.891 175.791 174.900 -0.000 0.000 0.994 114 G CA 0.429 45.529 45.100 0.000 0.000 0.637 114 G HN 0.842 nan 8.290 nan 0.000 0.505 115 I N 2.155 122.716 120.570 -0.015 0.000 2.163 115 I HA -0.023 4.147 4.170 -0.000 0.000 0.243 115 I C 2.261 178.373 176.117 -0.008 0.000 1.085 115 I CA 2.533 63.820 61.300 -0.021 0.000 1.347 115 I CB -0.240 37.738 38.000 -0.038 0.000 1.044 115 I HN 0.240 nan 8.210 nan 0.000 0.408 116 D N 0.221 120.616 120.400 -0.009 0.000 2.158 116 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 116 D C 2.142 178.445 176.300 0.005 0.000 0.995 116 D CA 1.419 55.414 54.000 -0.008 0.000 0.846 116 D CB -0.197 40.596 40.800 -0.013 0.000 0.941 116 D HN 0.486 nan 8.370 nan 0.000 0.456 117 E N -0.121 120.088 120.200 0.015 0.000 2.107 117 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 117 E C 2.281 178.922 176.600 0.068 0.000 0.982 117 E CA 0.250 56.666 56.400 0.028 0.000 0.809 117 E CB 0.140 29.856 29.700 0.026 0.000 0.756 117 E HN 0.035 nan 8.360 nan 0.000 0.459 118 V N 1.811 121.780 119.914 0.091 0.000 2.261 118 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 118 V C 1.706 177.921 176.094 0.201 0.000 1.047 118 V CA 1.788 64.197 62.300 0.181 0.000 1.015 118 V CB -0.471 31.413 31.823 0.101 0.000 0.642 118 V HN 0.302 nan 8.190 nan 0.000 0.446 119 N N -0.230 118.525 118.700 0.091 0.000 2.244 119 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 119 N C 1.926 177.457 175.510 0.034 0.000 1.016 119 N CA 1.026 54.114 53.050 0.063 0.000 0.866 119 N CB -0.386 38.101 38.487 0.000 0.000 0.980 119 N HN 0.395 nan 8.380 nan 0.000 0.430 120 R N 0.418 120.931 120.500 0.020 0.000 2.057 120 R HA -0.000 4.340 4.340 -0.000 0.000 0.229 120 R C 1.695 177.985 176.300 -0.017 0.000 1.136 120 R CA 1.368 57.462 56.100 -0.010 0.000 0.952 120 R CB -0.349 29.942 30.300 -0.015 0.000 0.848 120 R HN 0.148 nan 8.270 nan 0.000 0.430 121 T N 0.313 114.860 114.554 -0.011 0.000 2.684 121 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 121 T C 1.184 175.735 174.700 -0.249 0.000 1.036 121 T CA 1.435 63.454 62.100 -0.135 0.000 1.148 121 T CB -0.190 68.581 68.868 -0.161 0.000 0.863 121 T HN 0.164 nan 8.240 nan 0.000 0.436 122 F N 0.828 120.773 119.950 -0.009 0.000 2.765 122 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 122 F C 0.880 176.663 175.800 -0.028 0.000 1.111 122 F CA -0.226 57.771 58.000 -0.004 0.000 1.359 122 F CB -0.231 38.782 39.000 0.022 0.000 1.097 122 F HN 0.092 nan 8.300 nan 0.000 0.577 123 E N 1.137 121.375 120.200 0.063 0.000 2.271 123 E HA -0.210 4.140 4.350 -0.000 0.000 0.223 123 E C -0.847 175.693 176.600 -0.099 0.000 1.223 123 E CA 0.005 56.387 56.400 -0.030 0.000 0.704 123 E CB -1.487 28.190 29.700 -0.040 0.000 1.194 123 E HN 0.340 nan 8.360 nan 0.000 0.375 124 L N 0.383 121.547 121.223 -0.097 0.000 2.317 124 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 124 L C 0.541 177.093 176.870 -0.531 0.000 1.024 124 L CA -0.691 54.010 54.840 -0.231 0.000 0.810 124 L CB 1.859 44.004 42.059 0.143 0.000 1.240 124 L HN 0.009 nan 8.230 nan 0.000 0.427 125 S N 2.787 117.656 115.700 -1.384 0.000 2.475 125 S HA 0.352 4.822 4.470 -0.000 0.000 0.281 125 S C -1.733 172.483 174.600 -0.640 0.000 1.198 125 S CA -1.374 56.158 58.200 -1.113 0.000 1.063 125 S CB 1.289 63.580 63.200 -1.514 0.000 0.972 125 S HN 0.371 nan 8.310 nan 0.000 0.486 126 P HA -0.045 nan 4.420 nan 0.000 0.219 126 P C 1.314 178.590 177.300 -0.040 0.000 1.146 126 P CA 0.885 63.962 63.100 -0.039 0.000 0.808 126 P CB 0.079 31.750 31.700 -0.049 0.000 0.779 127 S N -1.757 113.829 115.700 -0.191 0.000 2.400 127 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 127 S C 1.426 176.022 174.600 -0.006 0.000 1.025 127 S CA 0.927 59.076 58.200 -0.084 0.000 0.993 127 S CB -0.795 62.326 63.200 -0.132 0.000 0.808 127 S HN 0.244 nan 8.310 nan 0.000 0.478 128 W N 0.633 121.729 121.300 -0.340 0.000 2.407 128 W HA 0.075 4.735 4.660 0.000 0.000 0.305 128 W C 1.945 178.305 176.519 -0.266 0.000 1.196 128 W CA 0.036 57.129 57.345 -0.420 0.000 1.311 128 W CB -1.603 27.512 29.460 -0.575 0.000 1.135 128 W HN 0.381 nan 8.180 nan 0.000 0.514 129 Y N 0.053 120.396 120.300 0.072 0.000 2.263 129 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 129 Y C 2.497 178.323 175.900 -0.122 0.000 1.130 129 Y CA 1.116 59.151 58.100 -0.109 0.000 1.179 129 Y CB -1.148 37.167 38.460 -0.242 0.000 0.998 129 Y HN -0.191 nan 8.280 nan 0.000 0.532 130 I N 0.008 120.644 120.570 0.110 0.000 2.194 130 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 130 I C 2.467 178.649 176.117 0.108 0.000 1.093 130 I CA 1.923 63.276 61.300 0.088 0.000 1.355 130 I CB -0.235 37.823 38.000 0.098 0.000 1.046 130 I HN 0.207 nan 8.210 nan 0.000 0.413 131 E N 1.246 121.543 120.200 0.163 0.000 2.072 131 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 131 E C 2.098 178.759 176.600 0.101 0.000 0.985 131 E CA 1.598 58.099 56.400 0.168 0.000 0.801 131 E CB -0.199 29.676 29.700 0.292 0.000 0.750 131 E HN 0.406 nan 8.360 nan 0.000 0.452 132 A N 0.675 123.519 122.820 0.040 0.000 1.892 132 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 132 A C 2.325 179.962 177.584 0.089 0.000 1.188 132 A CA 1.792 53.836 52.037 0.010 0.000 0.631 132 A CB -0.897 18.071 19.000 -0.053 0.000 0.822 132 A HN 0.359 nan 8.150 nan 0.000 0.447 133 L N -1.097 120.160 121.223 0.056 0.000 2.093 133 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 133 L C 2.567 179.504 176.870 0.112 0.000 1.085 133 L CA 1.614 56.504 54.840 0.084 0.000 0.755 133 L CB -0.458 41.633 42.059 0.053 0.000 0.904 133 L HN 0.335 nan 8.230 nan 0.000 0.435 134 K N -0.675 119.788 120.400 0.104 0.000 2.103 134 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 134 K C 2.149 178.800 176.600 0.085 0.000 1.048 134 K CA 1.715 58.054 56.287 0.088 0.000 0.930 134 K CB -0.262 32.289 32.500 0.084 0.000 0.716 134 K HN 0.202 nan 8.250 nan 0.000 0.444 135 Y N 1.527 121.826 120.300 -0.002 0.000 2.163 135 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 135 Y C 1.798 177.689 175.900 -0.015 0.000 1.136 135 Y CA 1.334 59.422 58.100 -0.020 0.000 1.147 135 Y CB -0.141 38.299 38.460 -0.033 0.000 0.987 135 Y HN -0.072 nan 8.280 nan 0.000 0.509 136 I N 0.348 121.030 120.570 0.185 0.000 2.315 136 I HA -0.359 3.810 4.170 -0.000 0.000 0.251 136 I C 2.305 178.433 176.117 0.019 0.000 1.125 136 I CA 1.625 62.996 61.300 0.118 0.000 1.392 136 I CB -0.468 37.653 38.000 0.202 0.000 1.065 136 I HN 0.233 nan 8.210 nan 0.000 0.424 137 K N 0.953 121.360 120.400 0.011 0.000 2.026 137 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 137 K C 2.273 178.654 176.600 -0.365 0.000 1.048 137 K CA 1.624 57.874 56.287 -0.061 0.000 0.929 137 K CB -0.255 32.255 32.500 0.017 0.000 0.713 137 K HN 0.318 nan 8.250 nan 0.000 0.439 138 A N 1.221 123.862 122.820 -0.298 0.000 2.014 138 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 138 A C 1.396 178.727 177.584 -0.422 0.000 1.163 138 A CA 1.224 53.065 52.037 -0.326 0.000 0.652 138 A CB -0.103 18.741 19.000 -0.260 0.000 0.808 138 A HN 0.277 nan 8.150 nan 0.000 0.449 139 N N -1.090 117.302 118.700 -0.513 0.000 2.184 139 N HA 0.016 4.756 4.740 -0.000 0.000 0.206 139 N C 0.956 176.314 175.510 -0.253 0.000 1.151 139 N CA 0.691 53.484 53.050 -0.428 0.000 0.878 139 N CB 0.045 38.157 38.487 -0.626 0.000 1.014 139 N HN 0.831 nan 8.380 nan 0.000 0.512 140 H N 0.096 119.114 119.070 -0.087 0.000 2.423 140 H HA 0.136 4.692 4.556 -0.000 0.000 0.297 140 H C 1.497 176.812 175.328 -0.021 0.000 1.075 140 H CA 1.263 57.294 56.048 -0.028 0.000 1.342 140 H CB -0.608 29.156 29.762 0.003 0.000 1.395 140 H HN 0.106 nan 8.280 nan 0.000 0.530 141 G N 0.223 109.052 108.800 0.048 0.000 2.160 141 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 141 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 141 G C -0.029 174.979 174.900 0.180 0.000 1.008 141 G CA 0.369 45.516 45.100 0.079 0.000 0.724 141 G HN 0.468 nan 8.290 nan 0.000 0.514 142 L N -0.237 121.216 121.223 0.384 0.000 2.456 142 L HA 0.735 5.075 4.340 -0.000 0.000 0.257 142 L C 0.870 177.817 176.870 0.129 0.000 1.162 142 L CA -0.199 54.744 54.840 0.172 0.000 0.808 142 L CB 1.245 43.311 42.059 0.011 0.000 1.136 142 L HN 0.352 nan 8.230 nan 0.000 0.466 143 A N 0.281 123.140 122.820 0.065 0.000 2.386 143 A HA 0.810 5.130 4.320 -0.000 0.000 0.308 143 A C 0.284 177.886 177.584 0.031 0.000 1.128 143 A CA 0.048 52.114 52.037 0.047 0.000 0.789 143 A CB 1.070 20.090 19.000 0.033 0.000 1.325 143 A HN 0.949 nan 8.150 nan 0.000 0.437 144 G N 0.824 109.639 108.800 0.025 0.000 2.581 144 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.291 144 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.291 144 G C 0.421 175.327 174.900 0.010 0.000 1.277 144 G CA 0.989 46.098 45.100 0.015 0.000 0.959 144 G HN 0.785 nan 8.290 nan 0.000 0.554 145 D N 0.395 120.798 120.400 0.005 0.000 2.158 145 D HA 0.017 4.657 4.640 -0.000 0.000 0.197 145 D C 2.790 179.085 176.300 -0.008 0.000 0.995 145 D CA 2.506 56.505 54.000 -0.001 0.000 0.846 145 D CB -0.821 39.981 40.800 0.003 0.000 0.941 145 D HN 0.850 nan 8.370 nan 0.000 0.456 146 A N 0.994 123.811 122.820 -0.005 0.000 1.883 146 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 146 A C 2.322 179.873 177.584 -0.056 0.000 1.186 146 A CA 2.625 54.650 52.037 -0.019 0.000 0.624 146 A CB -0.916 18.075 19.000 -0.015 0.000 0.822 146 A HN 0.260 nan 8.150 nan 0.000 0.444 147 A N -0.194 122.604 122.820 -0.035 0.000 1.845 147 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 147 A C 2.583 180.160 177.584 -0.012 0.000 1.195 147 A CA 2.475 54.500 52.037 -0.019 0.000 0.616 147 A CB -1.326 17.729 19.000 0.091 0.000 0.832 147 A HN 1.243 nan 8.150 nan 0.000 0.443 148 A N -0.695 122.121 122.820 -0.007 0.000 1.927 148 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 148 A C 2.070 179.611 177.584 -0.072 0.000 1.185 148 A CA 2.108 54.131 52.037 -0.023 0.000 0.639 148 A CB -0.573 18.415 19.000 -0.021 0.000 0.820 148 A HN 0.699 nan 8.150 nan 0.000 0.451 149 E N -0.686 119.463 120.200 -0.085 0.000 2.033 149 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 149 E C 2.329 178.818 176.600 -0.185 0.000 0.979 149 E CA 0.750 57.056 56.400 -0.156 0.000 0.802 149 E CB -0.220 29.443 29.700 -0.063 0.000 0.763 149 E HN 0.530 nan 8.360 nan 0.000 0.449 150 A N 1.529 124.319 122.820 -0.050 0.000 1.908 150 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 150 A C 1.907 179.508 177.584 0.028 0.000 1.181 150 A CA 1.852 53.908 52.037 0.032 0.000 0.627 150 A CB -0.766 18.154 19.000 -0.133 0.000 0.818 150 A HN 0.244 nan 8.150 nan 0.000 0.445 151 N N 0.352 119.049 118.700 -0.005 0.000 2.104 151 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 151 N C 2.098 177.611 175.510 0.005 0.000 1.024 151 N CA 1.842 54.927 53.050 0.060 0.000 0.853 151 N CB -0.541 37.993 38.487 0.079 0.000 1.008 151 N HN 0.651 nan 8.380 nan 0.000 0.424 152 S N -0.155 115.469 115.700 -0.126 0.000 2.387 152 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 152 S C 1.862 176.370 174.600 -0.153 0.000 1.035 152 S CA 0.996 59.073 58.200 -0.205 0.000 1.014 152 S CB -0.559 62.416 63.200 -0.376 0.000 0.836 152 S HN 0.340 nan 8.310 nan 0.000 0.466 153 Y N 0.985 121.326 120.300 0.070 0.000 2.243 153 Y HA 0.228 4.778 4.550 -0.000 0.000 0.293 153 Y C 2.419 178.431 175.900 0.186 0.000 1.124 153 Y CA 0.054 58.216 58.100 0.103 0.000 1.159 153 Y CB -0.886 37.601 38.460 0.046 0.000 1.008 153 Y HN 0.201 nan 8.280 nan 0.000 0.527 154 L N 0.449 121.844 121.223 0.285 0.000 2.013 154 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 154 L C 1.842 178.831 176.870 0.200 0.000 1.073 154 L CA 1.794 56.773 54.840 0.233 0.000 0.753 154 L CB -1.211 40.965 42.059 0.195 0.000 0.890 154 L HN 0.239 nan 8.230 nan 0.000 0.432 155 D N -2.126 118.373 120.400 0.166 0.000 2.144 155 D HA -0.233 4.407 4.640 -0.000 0.000 0.200 155 D C 2.095 178.490 176.300 0.159 0.000 0.978 155 D CA 0.943 55.023 54.000 0.132 0.000 0.833 155 D CB -0.151 40.704 40.800 0.092 0.000 0.961 155 D HN 0.345 nan 8.370 nan 0.000 0.470 156 Y N 2.013 122.364 120.300 0.085 0.000 2.097 156 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 156 Y C 2.367 178.336 175.900 0.115 0.000 1.152 156 Y CA 2.085 60.243 58.100 0.096 0.000 1.136 156 Y CB -0.455 38.084 38.460 0.132 0.000 0.975 156 Y HN -0.043 nan 8.280 nan 0.000 0.498 157 A N 0.363 123.338 122.820 0.258 0.000 1.892 157 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 157 A C 2.291 179.927 177.584 0.086 0.000 1.188 157 A CA 2.306 54.462 52.037 0.199 0.000 0.631 157 A CB -1.299 17.909 19.000 0.347 0.000 0.822 157 A HN 0.606 nan 8.150 nan 0.000 0.447 158 I N 0.062 120.684 120.570 0.086 0.000 2.226 158 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 158 I C 2.193 178.313 176.117 0.005 0.000 1.100 158 I CA 1.257 62.585 61.300 0.048 0.000 1.374 158 I CB -0.425 37.612 38.000 0.061 0.000 1.057 158 I HN 0.353 nan 8.210 nan 0.000 0.413 159 N N 0.778 119.462 118.700 -0.027 0.000 2.272 159 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 159 N C 1.813 177.256 175.510 -0.111 0.000 1.014 159 N CA 1.563 54.571 53.050 -0.070 0.000 0.870 159 N CB -0.080 38.352 38.487 -0.092 0.000 0.975 159 N HN 0.397 nan 8.380 nan 0.000 0.433 160 A N 0.712 123.438 122.820 -0.156 0.000 1.970 160 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 160 A C 1.256 178.800 177.584 -0.066 0.000 1.170 160 A CA 0.392 52.335 52.037 -0.156 0.000 0.645 160 A CB -0.048 18.837 19.000 -0.193 0.000 0.816 160 A HN 0.106 nan 8.150 nan 0.000 0.447 161 L N -0.800 120.407 121.223 -0.027 0.000 2.375 161 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 161 L C 0.369 177.232 176.870 -0.011 0.000 1.058 161 L CA -0.224 54.612 54.840 -0.005 0.000 0.803 161 L CB 1.592 43.664 42.059 0.022 0.000 1.212 161 L HN 0.337 nan 8.230 nan 0.000 0.451 162 S N 0.000 115.694 115.700 -0.011 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 162 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517