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 2uul_1_S DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA 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 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 K N 2.712 123.055 120.400 -0.095 0.000 2.075 2 K HA 0.016 4.336 4.320 -0.000 0.000 0.246 2 K C -0.130 176.415 176.600 -0.092 0.000 1.293 2 K CA 1.003 57.241 56.287 -0.082 0.000 1.342 2 K CB -0.118 32.342 32.500 -0.068 0.000 0.820 2 K HN 0.550 nan 8.250 nan 0.000 0.436 3 T N 1.274 115.776 114.554 -0.087 0.000 2.908 3 T HA 0.381 4.731 4.350 -0.000 0.000 0.290 3 T C -2.006 172.641 174.700 -0.088 0.000 1.034 3 T CA -2.245 59.801 62.100 -0.089 0.000 1.010 3 T CB 1.831 70.640 68.868 -0.098 0.000 1.068 3 T HN 0.082 nan 8.240 nan 0.000 0.481 4 P HA -0.113 nan 4.420 nan 0.000 0.215 4 P C 1.816 179.046 177.300 -0.116 0.000 1.163 4 P CA 1.207 64.243 63.100 -0.106 0.000 0.894 4 P CB -0.072 31.546 31.700 -0.136 0.000 0.791 5 L N -1.171 119.964 121.223 -0.147 0.000 1.989 5 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 5 L C 2.639 179.462 176.870 -0.078 0.000 1.071 5 L CA 2.667 57.434 54.840 -0.120 0.000 0.749 5 L CB -2.144 39.841 42.059 -0.123 0.000 0.890 5 L HN 0.180 nan 8.230 nan 0.000 0.431 6 T N -3.820 110.689 114.554 -0.075 0.000 2.777 6 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 6 T C 1.534 176.200 174.700 -0.057 0.000 1.040 6 T CA 1.311 63.374 62.100 -0.062 0.000 1.141 6 T CB -0.356 68.474 68.868 -0.063 0.000 0.868 6 T HN 0.149 nan 8.240 nan 0.000 0.444 7 D N 2.033 122.398 120.400 -0.060 0.000 2.103 7 D HA -0.046 4.594 4.640 -0.000 0.000 0.190 7 D C 2.446 178.718 176.300 -0.046 0.000 0.997 7 D CA 1.804 55.773 54.000 -0.051 0.000 0.833 7 D CB -0.724 40.045 40.800 -0.051 0.000 0.961 7 D HN 0.523 nan 8.370 nan 0.000 0.447 8 A N -0.065 122.724 122.820 -0.051 0.000 1.865 8 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 8 A C 2.562 180.122 177.584 -0.039 0.000 1.191 8 A CA 1.986 53.996 52.037 -0.044 0.000 0.623 8 A CB -1.040 17.929 19.000 -0.052 0.000 0.826 8 A HN 0.192 nan 8.150 nan 0.000 0.444 9 V N -0.493 119.396 119.914 -0.042 0.000 2.380 9 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 9 V C 2.792 178.860 176.094 -0.043 0.000 1.063 9 V CA 2.408 64.684 62.300 -0.040 0.000 1.055 9 V CB -0.802 30.998 31.823 -0.040 0.000 0.657 9 V HN 0.623 nan 8.190 nan 0.000 0.455 10 S N -0.563 115.112 115.700 -0.042 0.000 2.368 10 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 10 S C 2.108 176.686 174.600 -0.037 0.000 1.029 10 S CA 1.949 60.124 58.200 -0.041 0.000 0.988 10 S CB -0.301 62.875 63.200 -0.040 0.000 0.838 10 S HN 0.801 nan 8.310 nan 0.000 0.462 11 T N 2.073 116.607 114.554 -0.033 0.000 2.708 11 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 11 T C 2.075 176.758 174.700 -0.029 0.000 1.037 11 T CA 1.206 63.290 62.100 -0.027 0.000 1.146 11 T CB -0.831 68.023 68.868 -0.022 0.000 0.865 11 T HN 0.442 nan 8.240 nan 0.000 0.435 12 A N 2.121 124.923 122.820 -0.031 0.000 1.873 12 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 12 A C 2.194 179.746 177.584 -0.052 0.000 1.193 12 A CA 2.240 54.256 52.037 -0.034 0.000 0.629 12 A CB -1.078 17.901 19.000 -0.033 0.000 0.826 12 A HN 0.479 nan 8.150 nan 0.000 0.447 13 D N -0.433 119.931 120.400 -0.060 0.000 2.144 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 13 D C 2.284 178.550 176.300 -0.055 0.000 0.984 13 D CA 1.804 55.762 54.000 -0.070 0.000 0.834 13 D CB -0.139 40.621 40.800 -0.066 0.000 0.955 13 D HN 0.477 nan 8.370 nan 0.000 0.465 14 S N -0.858 114.817 115.700 -0.042 0.000 2.447 14 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 14 S C 1.429 176.012 174.600 -0.028 0.000 1.006 14 S CA 0.685 58.865 58.200 -0.033 0.000 0.957 14 S CB -0.285 62.899 63.200 -0.027 0.000 0.773 14 S HN 0.326 nan 8.310 nan 0.000 0.507 15 Q N 0.414 120.197 119.800 -0.028 0.000 2.188 15 Q HA 0.406 4.745 4.340 -0.000 0.000 0.212 15 Q C 0.958 176.943 176.000 -0.025 0.000 0.846 15 Q CA 0.113 55.904 55.803 -0.020 0.000 0.989 15 Q CB 0.359 29.090 28.738 -0.012 0.000 1.114 15 Q HN 0.612 nan 8.270 nan 0.000 0.488 16 G N 2.545 111.319 108.800 -0.043 0.000 2.379 16 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.297 16 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.297 16 G C -0.160 174.699 174.900 -0.069 0.000 1.004 16 G CA 0.793 45.855 45.100 -0.062 0.000 0.921 16 G HN 0.424 nan 8.290 nan 0.000 0.511 17 R N -1.726 118.735 120.500 -0.065 0.000 2.854 17 R HA 0.764 5.104 4.340 -0.000 0.000 0.271 17 R C -0.308 175.960 176.300 -0.053 0.000 0.994 17 R CA -1.299 54.791 56.100 -0.017 0.000 0.945 17 R CB 1.184 31.509 30.300 0.040 0.000 1.194 17 R HN -0.029 nan 8.270 nan 0.000 0.476 18 F N 1.063 121.006 119.950 -0.012 0.000 2.490 18 F HA 0.145 4.672 4.527 0.000 0.000 0.336 18 F C 0.914 176.704 175.800 -0.017 0.000 1.178 18 F CA -0.223 57.769 58.000 -0.013 0.000 1.301 18 F CB 0.492 39.485 39.000 -0.012 0.000 1.175 18 F HN 0.206 nan 8.300 nan 0.000 0.593 19 L N 2.428 123.760 121.223 0.182 0.000 2.499 19 L HA 0.108 4.448 4.340 -0.000 0.000 0.273 19 L C 0.547 177.466 176.870 0.082 0.000 1.195 19 L CA -0.066 54.826 54.840 0.087 0.000 0.882 19 L CB 0.187 42.279 42.059 0.056 0.000 1.133 19 L HN 0.726 nan 8.230 nan 0.000 0.483 20 S N 0.744 116.469 115.700 0.043 0.000 2.758 20 S HA 0.256 4.726 4.470 -0.000 0.000 0.292 20 S C 1.226 175.826 174.600 -0.000 0.000 1.131 20 S CA -0.110 58.106 58.200 0.027 0.000 0.997 20 S CB 1.578 64.794 63.200 0.026 0.000 1.111 20 S HN 0.701 nan 8.310 nan 0.000 0.552 21 S N 0.517 116.216 115.700 -0.002 0.000 2.402 21 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 21 S C 1.738 176.328 174.600 -0.018 0.000 1.030 21 S CA 1.998 60.191 58.200 -0.012 0.000 1.003 21 S CB -1.838 61.370 63.200 0.013 0.000 0.813 21 S HN 0.798 nan 8.310 nan 0.000 0.477 22 T N 2.434 116.986 114.554 -0.004 0.000 2.624 22 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 22 T C 1.699 176.384 174.700 -0.025 0.000 1.041 22 T CA 2.146 64.244 62.100 -0.003 0.000 1.159 22 T CB -0.642 68.227 68.868 0.001 0.000 0.863 22 T HN 0.602 nan 8.240 nan 0.000 0.434 23 E N 0.527 120.706 120.200 -0.034 0.000 2.204 23 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 23 E C 2.164 178.704 176.600 -0.101 0.000 0.989 23 E CA 0.518 56.887 56.400 -0.052 0.000 0.824 23 E CB -0.290 29.389 29.700 -0.036 0.000 0.756 23 E HN 0.480 nan 8.360 nan 0.000 0.477 24 I N 0.530 121.015 120.570 -0.142 0.000 2.202 24 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 24 I C 2.150 177.993 176.117 -0.456 0.000 1.091 24 I CA 1.284 62.393 61.300 -0.318 0.000 1.368 24 I CB -0.763 37.037 38.000 -0.333 0.000 1.058 24 I HN 0.194 nan 8.210 nan 0.000 0.410 25 Q N 0.577 120.267 119.800 -0.184 0.000 2.112 25 Q HA -0.187 4.152 4.340 -0.000 0.000 0.206 25 Q C 2.435 178.460 176.000 0.042 0.000 0.987 25 Q CA 1.838 57.666 55.803 0.043 0.000 0.858 25 Q CB -0.233 28.567 28.738 0.104 0.000 0.905 25 Q HN 0.353 nan 8.270 nan 0.000 0.420 26 V N 0.867 120.766 119.914 -0.025 0.000 2.252 26 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 26 V C 2.250 178.307 176.094 -0.062 0.000 1.056 26 V CA 2.026 64.304 62.300 -0.036 0.000 1.022 26 V CB -1.142 30.647 31.823 -0.057 0.000 0.641 26 V HN 0.483 nan 8.190 nan 0.000 0.445 27 A N -0.671 122.085 122.820 -0.107 0.000 1.933 27 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 27 A C 2.057 179.706 177.584 0.107 0.000 1.175 27 A CA 1.792 53.758 52.037 -0.118 0.000 0.628 27 A CB -0.673 18.349 19.000 0.037 0.000 0.814 27 A HN 0.426 nan 8.150 nan 0.000 0.444 28 F N 0.457 120.497 119.950 0.149 0.000 2.043 28 F HA -0.112 4.415 4.527 0.000 0.000 0.297 28 F C 2.726 178.587 175.800 0.102 0.000 1.121 28 F CA 0.818 58.922 58.000 0.174 0.000 1.199 28 F CB -1.404 37.656 39.000 0.100 0.000 0.968 28 F HN 0.266 nan 8.300 nan 0.000 0.478 29 G N -0.710 108.243 108.800 0.255 0.000 2.505 29 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.220 29 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.220 29 G C 1.779 176.705 174.900 0.043 0.000 1.145 29 G CA 1.388 46.555 45.100 0.111 0.000 0.761 29 G HN 0.287 nan 8.290 nan 0.000 0.571 30 R N -0.109 120.354 120.500 -0.062 0.000 2.066 30 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 30 R C 2.245 178.472 176.300 -0.121 0.000 1.131 30 R CA 1.330 57.318 56.100 -0.187 0.000 0.955 30 R CB -0.872 29.163 30.300 -0.442 0.000 0.851 30 R HN 0.313 nan 8.270 nan 0.000 0.432 31 F N 0.916 120.916 119.950 0.085 0.000 2.234 31 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 31 F C 2.522 178.362 175.800 0.067 0.000 1.087 31 F CA 1.093 59.141 58.000 0.081 0.000 1.340 31 F CB -0.523 38.544 39.000 0.111 0.000 1.031 31 F HN 0.033 nan 8.300 nan 0.000 0.500 32 R N 0.706 121.350 120.500 0.240 0.000 2.073 32 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 32 R C 2.185 178.540 176.300 0.092 0.000 1.134 32 R CA 1.602 57.780 56.100 0.131 0.000 0.952 32 R CB -0.679 29.674 30.300 0.088 0.000 0.850 32 R HN 0.251 nan 8.270 nan 0.000 0.433 33 Q N 0.261 120.105 119.800 0.075 0.000 2.061 33 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 33 Q C 1.893 177.929 176.000 0.059 0.000 0.984 33 Q CA 2.305 58.137 55.803 0.049 0.000 0.846 33 Q CB -0.501 28.254 28.738 0.028 0.000 0.902 33 Q HN 0.379 nan 8.270 nan 0.000 0.421 34 A N 0.389 123.255 122.820 0.078 0.000 2.009 34 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 34 A C 2.230 179.862 177.584 0.079 0.000 1.175 34 A CA 2.883 54.972 52.037 0.087 0.000 0.651 34 A CB -1.368 17.714 19.000 0.136 0.000 0.815 34 A HN 0.518 nan 8.150 nan 0.000 0.459 35 K N -0.739 119.707 120.400 0.077 0.000 1.969 35 K HA -0.010 4.310 4.320 -0.000 0.000 0.223 35 K C 2.552 179.179 176.600 0.045 0.000 1.048 35 K CA 2.630 58.951 56.287 0.057 0.000 0.983 35 K CB -1.709 30.820 32.500 0.048 0.000 0.738 35 K HN 1.243 nan 8.250 nan 0.000 0.446 36 A N 0.789 123.632 122.820 0.037 0.000 1.896 36 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 36 A C 2.870 180.473 177.584 0.033 0.000 1.206 36 A CA 2.777 54.830 52.037 0.027 0.000 0.647 36 A CB -1.576 17.435 19.000 0.018 0.000 0.828 36 A HN 0.990 nan 8.150 nan 0.000 0.455 37 G N -0.464 108.364 108.800 0.047 0.000 2.476 37 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 37 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 37 G C 1.573 176.508 174.900 0.060 0.000 1.164 37 G CA 1.247 46.385 45.100 0.064 0.000 0.768 37 G HN 0.472 nan 8.290 nan 0.000 0.560 38 L N 0.549 121.806 121.223 0.057 0.000 2.109 38 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 38 L C 3.424 180.320 176.870 0.044 0.000 1.086 38 L CA 0.771 55.643 54.840 0.054 0.000 0.760 38 L CB -0.461 41.632 42.059 0.057 0.000 0.910 38 L HN 0.302 nan 8.230 nan 0.000 0.437 39 A N 0.556 123.398 122.820 0.037 0.000 1.859 39 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 39 A C 2.575 180.173 177.584 0.023 0.000 1.198 39 A CA 2.176 54.230 52.037 0.028 0.000 0.629 39 A CB -1.015 17.999 19.000 0.023 0.000 0.830 39 A HN 0.396 nan 8.150 nan 0.000 0.446 40 A N -0.408 122.422 122.820 0.018 0.000 1.927 40 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 40 A C 2.491 180.084 177.584 0.016 0.000 1.185 40 A CA 2.726 54.765 52.037 0.002 0.000 0.639 40 A CB -1.058 17.939 19.000 -0.004 0.000 0.820 40 A HN 1.256 nan 8.150 nan 0.000 0.451 41 A N 0.782 123.623 122.820 0.035 0.000 1.929 41 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 41 A C 1.975 179.581 177.584 0.037 0.000 1.176 41 A CA 1.592 53.654 52.037 0.042 0.000 0.628 41 A CB -0.682 18.353 19.000 0.058 0.000 0.816 41 A HN 0.854 nan 8.150 nan 0.000 0.444 42 N N 0.632 119.354 118.700 0.036 0.000 2.216 42 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 42 N C 1.857 177.386 175.510 0.031 0.000 1.017 42 N CA 1.454 54.524 53.050 0.034 0.000 0.861 42 N CB -0.417 38.091 38.487 0.036 0.000 0.986 42 N HN 0.295 nan 8.380 nan 0.000 0.428 43 A N 2.335 125.172 122.820 0.029 0.000 1.865 43 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 43 A C 2.588 180.195 177.584 0.039 0.000 1.191 43 A CA 1.265 53.321 52.037 0.032 0.000 0.623 43 A CB -0.952 18.064 19.000 0.027 0.000 0.826 43 A HN 0.302 nan 8.150 nan 0.000 0.444 44 L N -0.759 120.485 121.223 0.035 0.000 2.012 44 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 44 L C 2.828 179.723 176.870 0.042 0.000 1.073 44 L CA 1.916 56.783 54.840 0.046 0.000 0.748 44 L CB -1.095 40.987 42.059 0.039 0.000 0.891 44 L HN 0.391 nan 8.230 nan 0.000 0.431 45 T N -0.859 113.715 114.554 0.033 0.000 2.759 45 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 45 T C 2.110 176.829 174.700 0.033 0.000 1.042 45 T CA 1.685 63.803 62.100 0.029 0.000 1.140 45 T CB -0.230 68.656 68.868 0.029 0.000 0.864 45 T HN 0.563 nan 8.240 nan 0.000 0.455 46 S N 1.806 117.526 115.700 0.035 0.000 2.377 46 S HA 0.187 4.657 4.470 -0.000 0.000 0.223 46 S C 2.244 176.867 174.600 0.038 0.000 1.030 46 S CA 0.607 58.827 58.200 0.033 0.000 0.970 46 S CB -0.473 62.745 63.200 0.031 0.000 0.830 46 S HN 0.440 nan 8.310 nan 0.000 0.473 47 A N 1.362 124.209 122.820 0.045 0.000 2.255 47 A HA 0.599 4.919 4.320 -0.000 0.000 0.206 47 A C 2.159 179.779 177.584 0.060 0.000 1.193 47 A CA 0.942 53.011 52.037 0.054 0.000 0.794 47 A CB -1.271 17.767 19.000 0.064 0.000 0.794 47 A HN 0.837 nan 8.150 nan 0.000 0.481 48 A N 0.862 123.713 122.820 0.050 0.000 1.881 48 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 48 A C 1.797 179.411 177.584 0.051 0.000 1.215 48 A CA 2.210 54.277 52.037 0.049 0.000 0.648 48 A CB -0.560 18.461 19.000 0.035 0.000 0.832 48 A HN 0.494 nan 8.150 nan 0.000 0.455 49 D N -0.517 119.907 120.400 0.042 0.000 2.103 49 D HA 0.069 4.709 4.640 -0.000 0.000 0.199 49 D C 2.319 178.645 176.300 0.043 0.000 0.978 49 D CA 1.451 55.472 54.000 0.035 0.000 0.829 49 D CB -0.690 40.126 40.800 0.026 0.000 0.981 49 D HN 0.433 nan 8.370 nan 0.000 0.464 50 A N 1.189 124.041 122.820 0.053 0.000 1.873 50 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 50 A C 2.411 180.059 177.584 0.107 0.000 1.193 50 A CA 1.208 53.287 52.037 0.069 0.000 0.629 50 A CB -1.013 18.028 19.000 0.069 0.000 0.826 50 A HN 0.204 nan 8.150 nan 0.000 0.447 51 L N -0.738 120.560 121.223 0.124 0.000 2.013 51 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 51 L C 2.576 179.539 176.870 0.156 0.000 1.073 51 L CA 1.620 56.576 54.840 0.194 0.000 0.753 51 L CB -0.568 41.585 42.059 0.157 0.000 0.890 51 L HN 0.436 nan 8.230 nan 0.000 0.432 52 I N -1.081 119.533 120.570 0.074 0.000 2.072 52 I HA -0.305 3.865 4.170 -0.000 0.000 0.235 52 I C 2.670 178.755 176.117 -0.053 0.000 1.058 52 I CA 1.270 62.578 61.300 0.015 0.000 1.320 52 I CB -0.469 37.540 38.000 0.016 0.000 1.047 52 I HN 0.145 nan 8.210 nan 0.000 0.397 53 S N 0.847 116.528 115.700 -0.033 0.000 2.407 53 S HA -0.314 4.156 4.470 -0.000 0.000 0.244 53 S C 2.041 176.554 174.600 -0.146 0.000 1.077 53 S CA 1.968 60.135 58.200 -0.055 0.000 1.159 53 S CB -1.278 61.913 63.200 -0.015 0.000 1.045 53 S HN 0.714 nan 8.310 nan 0.000 0.438 54 G N 1.140 109.862 108.800 -0.131 0.000 2.514 54 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 54 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 54 G C 1.609 175.896 174.900 -1.022 0.000 1.198 54 G CA 1.437 46.340 45.100 -0.328 0.000 0.780 54 G HN 0.680 nan 8.290 nan 0.000 0.565 55 A N 1.244 123.544 122.820 -0.866 0.000 1.865 55 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 55 A C 2.902 180.144 177.584 -0.571 0.000 1.191 55 A CA 2.820 54.401 52.037 -0.759 0.000 0.623 55 A CB -1.156 17.744 19.000 -0.168 0.000 0.826 55 A HN 1.095 nan 8.150 nan 0.000 0.444 56 A N -1.182 121.366 122.820 -0.453 0.000 1.881 56 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 56 A C 2.146 179.195 177.584 -0.892 0.000 1.215 56 A CA 2.649 54.300 52.037 -0.643 0.000 0.648 56 A CB -0.807 17.981 19.000 -0.354 0.000 0.832 56 A HN 0.529 nan 8.150 nan 0.000 0.455 57 Q N -0.675 118.871 119.800 -0.422 0.000 2.077 57 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 57 Q C 2.205 178.039 176.000 -0.277 0.000 0.989 57 Q CA 2.382 58.080 55.803 -0.175 0.000 0.853 57 Q CB -0.749 27.916 28.738 -0.121 0.000 0.907 57 Q HN 0.646 nan 8.270 nan 0.000 0.418 58 A N -0.932 121.628 122.820 -0.432 0.000 1.933 58 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 58 A C 2.251 179.693 177.584 -0.237 0.000 1.175 58 A CA 1.647 53.499 52.037 -0.310 0.000 0.628 58 A CB -0.669 18.116 19.000 -0.359 0.000 0.814 58 A HN 0.260 nan 8.150 nan 0.000 0.444 59 V N -1.285 118.430 119.914 -0.333 0.000 2.270 59 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 59 V C 2.355 178.354 176.094 -0.158 0.000 1.043 59 V CA 1.796 63.971 62.300 -0.209 0.000 1.014 59 V CB -1.223 30.383 31.823 -0.360 0.000 0.645 59 V HN 0.633 nan 8.190 nan 0.000 0.447 60 Y N 1.302 121.487 120.300 -0.191 0.000 2.241 60 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 60 Y C 2.479 178.268 175.900 -0.185 0.000 1.166 60 Y CA 1.027 58.998 58.100 -0.215 0.000 1.203 60 Y CB -1.099 37.242 38.460 -0.199 0.000 0.977 60 Y HN 0.353 nan 8.280 nan 0.000 0.529 61 N N -1.100 117.582 118.700 -0.030 0.000 2.207 61 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 61 N C 2.157 177.574 175.510 -0.156 0.000 1.020 61 N CA 1.249 54.252 53.050 -0.077 0.000 0.858 61 N CB -0.610 37.833 38.487 -0.073 0.000 0.991 61 N HN 0.200 nan 8.380 nan 0.000 0.427 62 S N -0.356 115.184 115.700 -0.267 0.000 2.368 62 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 62 S C 0.095 174.293 174.600 -0.670 0.000 1.029 62 S CA 0.850 58.728 58.200 -0.538 0.000 0.988 62 S CB -0.076 62.673 63.200 -0.751 0.000 0.838 62 S HN 0.197 nan 8.310 nan 0.000 0.462 63 F N 1.773 121.638 119.950 -0.141 0.000 2.438 63 F HA 0.424 4.951 4.527 -0.000 0.000 0.315 63 F C -1.784 173.743 175.800 -0.456 0.000 1.258 63 F CA -2.325 55.490 58.000 -0.307 0.000 1.180 63 F CB 1.159 39.847 39.000 -0.520 0.000 1.412 63 F HN 0.107 nan 8.300 nan 0.000 0.544 64 P HA -0.257 nan 4.420 nan 0.000 0.218 64 P C 1.647 178.873 177.300 -0.124 0.000 1.148 64 P CA 1.608 64.651 63.100 -0.094 0.000 0.822 64 P CB -0.259 31.424 31.700 -0.027 0.000 0.784 65 Y N 0.952 121.239 120.300 -0.021 0.000 2.228 65 Y HA -0.222 4.328 4.550 -0.000 0.000 0.285 65 Y C 2.094 177.853 175.900 -0.234 0.000 1.178 65 Y CA 1.773 59.806 58.100 -0.113 0.000 1.202 65 Y CB -2.703 35.704 38.460 -0.088 0.000 0.974 65 Y HN 0.005 nan 8.280 nan 0.000 0.527 66 T N -2.696 111.484 114.554 -0.624 0.000 3.007 66 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 66 T C 1.474 175.995 174.700 -0.298 0.000 1.107 66 T CA 1.285 63.082 62.100 -0.504 0.000 1.118 66 T CB -0.931 67.487 68.868 -0.750 0.000 0.889 66 T HN 0.677 nan 8.240 nan 0.000 0.506 67 T N -1.559 112.825 114.554 -0.284 0.000 3.044 67 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 67 T C 1.997 176.581 174.700 -0.194 0.000 1.081 67 T CA 0.344 62.270 62.100 -0.291 0.000 1.040 67 T CB -0.640 68.008 68.868 -0.368 0.000 0.962 67 T HN 0.727 nan 8.240 nan 0.000 0.506 68 C N -0.562 118.643 119.300 -0.159 0.000 3.294 68 C HA 0.559 5.019 4.460 -0.000 0.000 0.441 68 C C 1.080 176.005 174.990 -0.108 0.000 1.364 68 C CA -1.072 57.879 59.018 -0.111 0.000 2.059 68 C CB -1.176 26.515 27.740 -0.082 0.000 2.925 68 C HN 0.381 nan 8.230 nan 0.000 0.633 69 M N 3.045 122.530 119.600 -0.191 0.000 2.261 69 M HA 0.053 4.533 4.480 -0.000 0.000 0.350 69 M C 0.267 176.547 176.300 -0.033 0.000 1.343 69 M CA 1.131 56.294 55.300 -0.228 0.000 1.003 69 M CB 0.452 32.642 32.600 -0.685 0.000 1.848 69 M HN 0.427 nan 8.290 nan 0.000 0.456 70 Q N 2.169 121.994 119.800 0.041 0.000 2.454 70 Q HA 0.500 4.840 4.340 -0.000 0.000 0.247 70 Q C 0.405 176.534 176.000 0.216 0.000 1.028 70 Q CA 0.709 56.572 55.803 0.101 0.000 0.910 70 Q CB 0.857 29.637 28.738 0.070 0.000 1.276 70 Q HN 0.966 nan 8.270 nan 0.000 0.489 71 G N 1.582 110.485 108.800 0.173 0.000 2.699 71 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 71 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 71 G C -2.295 172.713 174.900 0.181 0.000 1.301 71 G CA -0.480 44.726 45.100 0.177 0.000 0.816 71 G HN 0.457 nan 8.290 nan 0.000 0.595 72 P HA 0.045 nan 4.420 nan 0.000 0.235 72 P C 1.440 178.797 177.300 0.094 0.000 1.177 72 P CA 1.101 64.264 63.100 0.105 0.000 0.785 72 P CB -0.003 31.762 31.700 0.108 0.000 0.885 73 N N -1.269 117.447 118.700 0.026 0.000 2.515 73 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 73 N C 0.038 175.522 175.510 -0.043 0.000 1.109 73 N CA 0.583 53.613 53.050 -0.032 0.000 0.903 73 N CB -0.603 37.783 38.487 -0.167 0.000 0.969 73 N HN 0.145 nan 8.380 nan 0.000 0.450 74 Y N -0.023 120.357 120.300 0.133 0.000 2.631 74 Y HA 0.647 5.197 4.550 -0.000 0.000 0.328 74 Y C 0.334 176.206 175.900 -0.047 0.000 1.118 74 Y CA -1.740 56.371 58.100 0.017 0.000 1.206 74 Y CB 1.353 39.844 38.460 0.052 0.000 1.337 74 Y HN 0.034 nan 8.280 nan 0.000 0.515 75 A N 0.150 123.006 122.820 0.060 0.000 3.154 75 A HA 0.622 4.942 4.320 -0.000 0.000 0.310 75 A C 0.882 178.387 177.584 -0.131 0.000 1.093 75 A CA 0.254 52.261 52.037 -0.049 0.000 1.006 75 A CB -0.905 18.056 19.000 -0.065 0.000 1.084 75 A HN 0.785 nan 8.150 nan 0.000 0.549 76 A N 0.274 123.058 122.820 -0.060 0.000 1.970 76 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 76 A C 1.066 178.603 177.584 -0.078 0.000 1.170 76 A CA 1.231 53.216 52.037 -0.086 0.000 0.645 76 A CB -0.193 18.780 19.000 -0.045 0.000 0.816 76 A HN 0.640 nan 8.150 nan 0.000 0.447 77 D N -2.081 118.292 120.400 -0.044 0.000 2.506 77 D HA 0.303 4.943 4.640 -0.000 0.000 0.272 77 D C 0.820 177.088 176.300 -0.054 0.000 1.214 77 D CA -0.442 53.533 54.000 -0.041 0.000 1.067 77 D CB 0.163 40.955 40.800 -0.013 0.000 1.117 77 D HN -0.033 nan 8.370 nan 0.000 0.578 78 Q N -0.352 119.424 119.800 -0.041 0.000 2.049 78 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 78 Q C 2.086 178.071 176.000 -0.025 0.000 0.971 78 Q CA 1.643 57.422 55.803 -0.039 0.000 0.833 78 Q CB -0.279 28.441 28.738 -0.030 0.000 0.896 78 Q HN 0.551 nan 8.270 nan 0.000 0.434 79 R N -0.662 119.830 120.500 -0.013 0.000 2.113 79 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 79 R C 1.993 178.293 176.300 -0.001 0.000 1.142 79 R CA 1.882 57.980 56.100 -0.003 0.000 0.953 79 R CB -0.885 29.419 30.300 0.007 0.000 0.860 79 R HN 0.443 nan 8.270 nan 0.000 0.438 80 G N 0.595 109.395 108.800 0.001 0.000 2.414 80 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 80 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 80 G C 1.429 176.334 174.900 0.008 0.000 1.188 80 G CA 0.811 45.917 45.100 0.010 0.000 0.783 80 G HN 0.257 nan 8.290 nan 0.000 0.537 81 K N 0.447 120.838 120.400 -0.016 0.000 2.074 81 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 81 K C 2.161 178.779 176.600 0.030 0.000 1.048 81 K CA 1.648 57.943 56.287 0.012 0.000 0.926 81 K CB -0.179 32.286 32.500 -0.059 0.000 0.713 81 K HN 0.188 nan 8.250 nan 0.000 0.444 82 D N 0.128 120.528 120.400 -0.000 0.000 2.078 82 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 82 D C 1.719 178.003 176.300 -0.026 0.000 0.990 82 D CA 1.096 55.089 54.000 -0.012 0.000 0.827 82 D CB -0.059 40.732 40.800 -0.016 0.000 0.975 82 D HN 0.079 nan 8.370 nan 0.000 0.451 83 K N 0.341 120.729 120.400 -0.021 0.000 2.059 83 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 83 K C 2.374 178.962 176.600 -0.021 0.000 1.050 83 K CA 0.957 57.227 56.287 -0.029 0.000 0.927 83 K CB -1.027 31.469 32.500 -0.008 0.000 0.714 83 K HN 0.255 nan 8.250 nan 0.000 0.447 84 C N 0.831 120.135 119.300 0.007 0.000 2.436 84 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 84 C C 2.953 177.923 174.990 -0.033 0.000 1.241 84 C CA 1.187 60.204 59.018 -0.002 0.000 1.721 84 C CB -1.058 26.678 27.740 -0.007 0.000 2.043 84 C HN 0.568 nan 8.230 nan 0.000 0.472 85 A N 0.534 123.334 122.820 -0.033 0.000 1.884 85 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 85 A C 2.364 179.892 177.584 -0.093 0.000 1.197 85 A CA 2.213 54.218 52.037 -0.053 0.000 0.637 85 A CB -0.976 18.006 19.000 -0.032 0.000 0.827 85 A HN 0.747 nan 8.150 nan 0.000 0.450 86 R N -0.471 119.940 120.500 -0.149 0.000 2.112 86 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 86 R C 1.657 177.617 176.300 -0.566 0.000 1.137 86 R CA 2.346 58.236 56.100 -0.350 0.000 0.944 86 R CB -0.554 29.538 30.300 -0.347 0.000 0.857 86 R HN 0.562 nan 8.270 nan 0.000 0.435 87 D N 0.280 120.522 120.400 -0.263 0.000 2.097 87 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 87 D C 1.963 178.426 176.300 0.271 0.000 0.989 87 D CA 1.393 55.404 54.000 0.018 0.000 0.827 87 D CB -0.303 40.728 40.800 0.385 0.000 0.966 87 D HN 0.332 nan 8.370 nan 0.000 0.456 88 I N 0.915 121.610 120.570 0.208 0.000 2.264 88 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 88 I C 2.508 178.751 176.117 0.210 0.000 1.111 88 I CA 1.375 62.808 61.300 0.222 0.000 1.382 88 I CB -1.014 37.014 38.000 0.047 0.000 1.060 88 I HN 0.023 nan 8.210 nan 0.000 0.418 89 G N 0.730 109.578 108.800 0.081 0.000 2.459 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 89 G C 1.481 176.493 174.900 0.186 0.000 1.183 89 G CA 0.659 45.802 45.100 0.071 0.000 0.776 89 G HN 0.178 nan 8.290 nan 0.000 0.552 90 Y N 0.344 120.683 120.300 0.065 0.000 2.014 90 Y HA -0.197 4.353 4.550 -0.000 0.000 0.272 90 Y C 2.720 178.609 175.900 -0.019 0.000 1.164 90 Y CA 0.797 58.892 58.100 -0.009 0.000 1.114 90 Y CB -1.553 36.883 38.460 -0.040 0.000 0.961 90 Y HN 0.282 nan 8.280 nan 0.000 0.489 91 Y N -0.799 119.620 120.300 0.199 0.000 2.062 91 Y HA -0.300 4.250 4.550 -0.000 0.000 0.276 91 Y C 2.585 178.537 175.900 0.087 0.000 1.189 91 Y CA 1.715 59.896 58.100 0.134 0.000 1.130 91 Y CB -1.133 37.418 38.460 0.150 0.000 0.959 91 Y HN 0.098 nan 8.280 nan 0.000 0.499 92 L N 0.245 121.610 121.223 0.237 0.000 2.012 92 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 92 L C 2.562 179.429 176.870 -0.006 0.000 1.073 92 L CA 1.873 56.788 54.840 0.125 0.000 0.748 92 L CB -0.734 41.389 42.059 0.105 0.000 0.891 92 L HN 0.124 nan 8.230 nan 0.000 0.431 93 R N -1.394 119.061 120.500 -0.075 0.000 2.094 93 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 93 R C 2.210 178.169 176.300 -0.569 0.000 1.137 93 R CA 2.055 57.949 56.100 -0.344 0.000 0.943 93 R CB -0.201 29.895 30.300 -0.340 0.000 0.850 93 R HN 0.260 nan 8.270 nan 0.000 0.433 94 M N 0.034 119.458 119.600 -0.293 0.000 2.143 94 M HA -0.171 4.309 4.480 -0.000 0.000 0.258 94 M C 2.273 178.539 176.300 -0.057 0.000 1.071 94 M CA 1.401 56.646 55.300 -0.091 0.000 1.088 94 M CB -0.881 31.715 32.600 -0.006 0.000 1.360 94 M HN 0.114 nan 8.290 nan 0.000 0.404 95 V N 0.380 120.279 119.914 -0.024 0.000 2.427 95 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 95 V C 2.704 178.785 176.094 -0.021 0.000 1.051 95 V CA 2.160 64.474 62.300 0.023 0.000 1.048 95 V CB -1.454 30.451 31.823 0.136 0.000 0.666 95 V HN 0.651 nan 8.190 nan 0.000 0.456 96 T N -1.681 112.841 114.554 -0.055 0.000 2.674 96 T HA -0.273 4.077 4.350 -0.000 0.000 0.265 96 T C 1.899 176.644 174.700 0.076 0.000 1.039 96 T CA 1.763 63.855 62.100 -0.014 0.000 1.150 96 T CB -0.618 68.218 68.868 -0.054 0.000 0.864 96 T HN 0.343 nan 8.240 nan 0.000 0.427 97 Y N 1.476 121.754 120.300 -0.037 0.000 2.062 97 Y HA -0.179 4.371 4.550 -0.000 0.000 0.276 97 Y C 3.349 179.158 175.900 -0.151 0.000 1.189 97 Y CA 0.121 58.187 58.100 -0.056 0.000 1.130 97 Y CB -1.661 36.789 38.460 -0.016 0.000 0.959 97 Y HN 0.371 nan 8.280 nan 0.000 0.499 98 C N -0.161 119.066 119.300 -0.120 0.000 2.398 98 C HA -0.227 4.233 4.460 -0.000 0.000 0.276 98 C C 2.963 177.710 174.990 -0.404 0.000 1.222 98 C CA 1.069 59.751 59.018 -0.561 0.000 1.746 98 C CB -1.572 25.298 27.740 -1.450 0.000 2.039 98 C HN 0.498 nan 8.230 nan 0.000 0.470 99 L N 0.261 121.392 121.223 -0.153 0.000 2.046 99 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 99 L C 2.443 179.351 176.870 0.064 0.000 1.077 99 L CA 1.508 56.406 54.840 0.097 0.000 0.747 99 L CB -0.510 41.623 42.059 0.123 0.000 0.896 99 L HN 0.380 nan 8.230 nan 0.000 0.432 100 I N -0.394 120.203 120.570 0.044 0.000 2.353 100 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 100 I C 2.503 178.626 176.117 0.010 0.000 1.119 100 I CA 1.185 62.512 61.300 0.046 0.000 1.417 100 I CB -0.498 37.545 38.000 0.071 0.000 1.078 100 I HN 0.200 nan 8.210 nan 0.000 0.421 101 A N 0.141 122.944 122.820 -0.028 0.000 2.147 101 A HA 0.329 4.649 4.320 -0.000 0.000 0.211 101 A C 1.894 179.443 177.584 -0.058 0.000 1.160 101 A CA 0.837 52.840 52.037 -0.058 0.000 0.781 101 A CB -0.261 18.683 19.000 -0.093 0.000 0.842 101 A HN 0.527 nan 8.150 nan 0.000 0.475 102 G N -2.394 106.392 108.800 -0.024 0.000 2.143 102 G HA2 0.144 4.104 3.960 -0.000 0.000 0.249 102 G HA3 0.144 4.104 3.960 -0.000 0.000 0.249 102 G C 0.624 175.544 174.900 0.034 0.000 0.981 102 G CA 0.393 45.504 45.100 0.018 0.000 0.665 102 G HN 1.752 nan 8.290 nan 0.000 0.528 103 G N -2.272 106.509 108.800 -0.032 0.000 2.645 103 G HA2 0.698 4.658 3.960 -0.000 0.000 0.292 103 G HA3 0.698 4.658 3.960 -0.000 0.000 0.292 103 G C 0.693 175.478 174.900 -0.192 0.000 1.415 103 G CA 0.832 45.910 45.100 -0.036 0.000 0.785 103 G HN 1.139 nan 8.290 nan 0.000 0.483 104 T N -2.131 112.320 114.554 -0.172 0.000 3.118 104 T HA 0.137 4.487 4.350 -0.000 0.000 0.260 104 T C 2.342 176.930 174.700 -0.187 0.000 1.139 104 T CA 1.581 63.512 62.100 -0.282 0.000 1.085 104 T CB -0.146 68.397 68.868 -0.542 0.000 0.934 104 T HN 1.043 nan 8.240 nan 0.000 0.518 105 G N 3.086 111.781 108.800 -0.174 0.000 2.599 105 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 105 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 105 G C -0.529 174.231 174.900 -0.234 0.000 1.193 105 G CA 1.119 46.117 45.100 -0.172 0.000 0.778 105 G HN 0.516 nan 8.290 nan 0.000 0.589 106 P HA 0.050 nan 4.420 nan 0.000 0.225 106 P C 1.894 179.071 177.300 -0.205 0.000 1.156 106 P CA 0.754 63.639 63.100 -0.358 0.000 0.787 106 P CB -0.020 31.613 31.700 -0.113 0.000 0.802 107 M N -0.507 119.048 119.600 -0.075 0.000 2.193 107 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 107 M C 1.190 177.486 176.300 -0.007 0.000 1.071 107 M CA 1.741 57.046 55.300 0.008 0.000 1.140 107 M CB -0.378 32.263 32.600 0.069 0.000 1.369 107 M HN -0.197 nan 8.290 nan 0.000 0.423 108 D N 0.484 120.881 120.400 -0.004 0.000 2.106 108 D HA -0.240 4.400 4.640 -0.000 0.000 0.191 108 D C 1.748 177.994 176.300 -0.089 0.000 0.997 108 D CA 1.628 55.630 54.000 0.003 0.000 0.834 108 D CB -0.321 40.485 40.800 0.010 0.000 0.956 108 D HN 0.538 nan 8.370 nan 0.000 0.448 109 E N -1.119 118.943 120.200 -0.229 0.000 2.112 109 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 109 E C 1.625 178.125 176.600 -0.166 0.000 0.979 109 E CA 0.533 56.769 56.400 -0.273 0.000 0.814 109 E CB 0.141 29.564 29.700 -0.462 0.000 0.762 109 E HN 0.272 nan 8.360 nan 0.000 0.460 110 Y N -0.506 119.762 120.300 -0.055 0.000 2.476 110 Y HA 0.119 4.669 4.550 -0.000 0.000 0.283 110 Y C 1.780 177.611 175.900 -0.115 0.000 1.109 110 Y CA 0.359 58.410 58.100 -0.082 0.000 1.246 110 Y CB 0.042 38.459 38.460 -0.072 0.000 1.068 110 Y HN 0.085 nan 8.280 nan 0.000 0.552 111 L N -1.870 119.365 121.223 0.021 0.000 2.738 111 L HA 0.182 4.522 4.340 -0.000 0.000 0.175 111 L C 1.744 178.563 176.870 -0.085 0.000 1.125 111 L CA 0.488 55.271 54.840 -0.094 0.000 0.857 111 L CB -0.330 41.594 42.059 -0.225 0.000 1.300 111 L HN -0.100 nan 8.230 nan 0.000 0.499 112 I N 1.574 122.111 120.570 -0.056 0.000 2.226 112 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 112 I C 1.330 177.429 176.117 -0.031 0.000 1.100 112 I CA 0.906 62.182 61.300 -0.039 0.000 1.374 112 I CB -0.338 37.654 38.000 -0.014 0.000 1.057 112 I HN 0.276 nan 8.210 nan 0.000 0.413 113 A N 0.868 123.674 122.820 -0.023 0.000 2.473 113 A HA 0.429 4.749 4.320 -0.000 0.000 0.282 113 A C 1.252 178.829 177.584 -0.012 0.000 1.163 113 A CA 0.589 52.616 52.037 -0.017 0.000 0.827 113 A CB -0.937 18.052 19.000 -0.019 0.000 1.098 113 A HN 0.735 nan 8.150 nan 0.000 0.515 114 G N 2.176 110.970 108.800 -0.010 0.000 2.194 114 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 114 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 114 G C 0.899 175.799 174.900 0.001 0.000 0.987 114 G CA 0.431 45.531 45.100 -0.001 0.000 0.635 114 G HN 0.891 nan 8.290 nan 0.000 0.520 115 I N 2.065 122.626 120.570 -0.015 0.000 2.151 115 I HA -0.084 4.086 4.170 -0.000 0.000 0.243 115 I C 2.290 178.402 176.117 -0.009 0.000 1.080 115 I CA 2.584 63.871 61.300 -0.022 0.000 1.339 115 I CB -0.297 37.678 38.000 -0.042 0.000 1.039 115 I HN 0.275 nan 8.210 nan 0.000 0.409 116 D N 0.278 120.671 120.400 -0.012 0.000 2.133 116 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 116 D C 2.169 178.470 176.300 0.001 0.000 1.001 116 D CA 1.745 55.738 54.000 -0.012 0.000 0.844 116 D CB -0.244 40.547 40.800 -0.015 0.000 0.944 116 D HN 0.482 nan 8.370 nan 0.000 0.447 117 E N -0.225 119.982 120.200 0.012 0.000 2.107 117 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 117 E C 2.310 178.944 176.600 0.057 0.000 0.982 117 E CA 0.186 56.598 56.400 0.019 0.000 0.809 117 E CB 0.082 29.793 29.700 0.018 0.000 0.756 117 E HN 0.030 nan 8.360 nan 0.000 0.459 118 V N 1.913 121.882 119.914 0.091 0.000 2.255 118 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 118 V C 1.764 177.995 176.094 0.229 0.000 1.051 118 V CA 1.913 64.334 62.300 0.201 0.000 1.018 118 V CB -0.567 31.338 31.823 0.136 0.000 0.641 118 V HN 0.309 nan 8.190 nan 0.000 0.445 119 N N -0.083 118.680 118.700 0.105 0.000 2.104 119 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 119 N C 1.966 177.497 175.510 0.035 0.000 1.024 119 N CA 1.391 54.482 53.050 0.067 0.000 0.853 119 N CB -0.465 38.021 38.487 -0.002 0.000 1.008 119 N HN 0.397 nan 8.380 nan 0.000 0.424 120 R N 0.401 120.907 120.500 0.010 0.000 2.070 120 R HA -0.053 4.287 4.340 -0.000 0.000 0.233 120 R C 1.859 178.136 176.300 -0.037 0.000 1.137 120 R CA 1.646 57.732 56.100 -0.023 0.000 0.945 120 R CB -0.460 29.823 30.300 -0.028 0.000 0.845 120 R HN 0.207 nan 8.270 nan 0.000 0.430 121 T N 0.384 114.910 114.554 -0.046 0.000 2.652 121 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 121 T C 1.270 175.799 174.700 -0.285 0.000 1.039 121 T CA 1.525 63.513 62.100 -0.187 0.000 1.153 121 T CB -0.255 68.462 68.868 -0.253 0.000 0.863 121 T HN 0.172 nan 8.240 nan 0.000 0.428 122 F N 1.122 121.065 119.950 -0.011 0.000 2.773 122 F HA 0.247 4.774 4.527 -0.000 0.000 0.304 122 F C 0.903 176.686 175.800 -0.029 0.000 1.129 122 F CA -0.147 57.850 58.000 -0.004 0.000 1.378 122 F CB -0.602 38.413 39.000 0.026 0.000 1.095 122 F HN 0.141 nan 8.300 nan 0.000 0.565 123 E N 1.134 121.365 120.200 0.053 0.000 2.210 123 E HA -0.218 4.132 4.350 -0.000 0.000 0.201 123 E C -0.699 175.859 176.600 -0.070 0.000 1.339 123 E CA -0.034 56.344 56.400 -0.036 0.000 0.699 123 E CB -1.353 28.309 29.700 -0.064 0.000 1.126 123 E HN 0.373 nan 8.360 nan 0.000 0.355 124 L N 0.066 121.252 121.223 -0.061 0.000 2.344 124 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 124 L C 0.645 177.160 176.870 -0.593 0.000 1.035 124 L CA -0.743 53.992 54.840 -0.175 0.000 0.807 124 L CB 1.811 43.984 42.059 0.190 0.000 1.237 124 L HN 0.024 nan 8.230 nan 0.000 0.442 125 S N 1.431 116.210 115.700 -1.534 0.000 2.475 125 S HA 0.330 4.800 4.470 -0.000 0.000 0.281 125 S C -1.732 172.546 174.600 -0.536 0.000 1.198 125 S CA -1.504 55.948 58.200 -1.246 0.000 1.063 125 S CB 1.324 63.424 63.200 -1.833 0.000 0.972 125 S HN 0.337 nan 8.310 nan 0.000 0.486 126 P HA -0.095 nan 4.420 nan 0.000 0.216 126 P C 1.423 178.696 177.300 -0.046 0.000 1.153 126 P CA 1.171 64.249 63.100 -0.036 0.000 0.858 126 P CB 0.052 31.719 31.700 -0.056 0.000 0.789 127 S N -1.690 113.890 115.700 -0.202 0.000 2.383 127 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 127 S C 1.589 176.197 174.600 0.014 0.000 1.030 127 S CA 1.123 59.277 58.200 -0.076 0.000 1.002 127 S CB -1.040 62.124 63.200 -0.059 0.000 0.829 127 S HN 0.206 nan 8.310 nan 0.000 0.467 128 W N 1.006 122.065 121.300 -0.402 0.000 2.333 128 W HA -0.091 4.569 4.660 -0.000 0.000 0.316 128 W C 2.109 178.458 176.519 -0.284 0.000 1.215 128 W CA 0.401 57.492 57.345 -0.422 0.000 1.278 128 W CB -1.777 27.324 29.460 -0.599 0.000 1.154 128 W HN 0.402 nan 8.180 nan 0.000 0.486 129 Y N -0.189 120.162 120.300 0.085 0.000 2.242 129 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 129 Y C 2.527 178.356 175.900 -0.118 0.000 1.137 129 Y CA 1.221 59.250 58.100 -0.118 0.000 1.181 129 Y CB -1.269 37.029 38.460 -0.269 0.000 0.989 129 Y HN -0.166 nan 8.280 nan 0.000 0.527 130 I N -0.004 120.638 120.570 0.120 0.000 2.151 130 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 130 I C 2.513 178.697 176.117 0.112 0.000 1.080 130 I CA 1.785 63.143 61.300 0.097 0.000 1.339 130 I CB -0.228 37.838 38.000 0.110 0.000 1.039 130 I HN 0.183 nan 8.210 nan 0.000 0.409 131 E N 1.126 121.430 120.200 0.173 0.000 2.038 131 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 131 E C 2.127 178.783 176.600 0.094 0.000 1.000 131 E CA 1.830 58.325 56.400 0.159 0.000 0.803 131 E CB -0.311 29.534 29.700 0.242 0.000 0.750 131 E HN 0.425 nan 8.360 nan 0.000 0.448 132 A N 0.607 123.445 122.820 0.029 0.000 1.903 132 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 132 A C 2.373 180.004 177.584 0.078 0.000 1.191 132 A CA 2.021 54.050 52.037 -0.014 0.000 0.638 132 A CB -1.047 17.898 19.000 -0.093 0.000 0.823 132 A HN 0.358 nan 8.150 nan 0.000 0.451 133 L N -1.016 120.236 121.223 0.049 0.000 2.017 133 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 133 L C 2.628 179.567 176.870 0.115 0.000 1.073 133 L CA 1.951 56.843 54.840 0.086 0.000 0.745 133 L CB -0.554 41.541 42.059 0.060 0.000 0.894 133 L HN 0.347 nan 8.230 nan 0.000 0.432 134 K N -0.819 119.643 120.400 0.104 0.000 2.113 134 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 134 K C 2.131 178.777 176.600 0.076 0.000 1.047 134 K CA 1.911 58.249 56.287 0.084 0.000 0.928 134 K CB -0.312 32.236 32.500 0.080 0.000 0.716 134 K HN 0.232 nan 8.250 nan 0.000 0.446 135 Y N 1.358 121.652 120.300 -0.011 0.000 2.109 135 Y HA -0.196 4.354 4.550 0.000 0.000 0.285 135 Y C 1.959 177.843 175.900 -0.027 0.000 1.131 135 Y CA 1.463 59.545 58.100 -0.030 0.000 1.121 135 Y CB -0.251 38.186 38.460 -0.039 0.000 0.987 135 Y HN -0.092 nan 8.280 nan 0.000 0.495 136 I N 0.542 121.220 120.570 0.179 0.000 2.185 136 I HA -0.402 3.768 4.170 -0.000 0.000 0.246 136 I C 2.480 178.574 176.117 -0.039 0.000 1.088 136 I CA 1.765 63.124 61.300 0.098 0.000 1.347 136 I CB -0.461 37.660 38.000 0.201 0.000 1.041 136 I HN 0.241 nan 8.210 nan 0.000 0.415 137 K N 0.692 121.087 120.400 -0.009 0.000 2.001 137 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 137 K C 1.815 178.149 176.600 -0.443 0.000 1.050 137 K CA 1.806 58.047 56.287 -0.077 0.000 0.934 137 K CB -0.276 32.228 32.500 0.006 0.000 0.718 137 K HN 0.352 nan 8.250 nan 0.000 0.443 138 A N 0.500 123.113 122.820 -0.345 0.000 2.265 138 A HA 0.024 4.344 4.320 -0.000 0.000 0.213 138 A C 0.715 178.022 177.584 -0.462 0.000 1.255 138 A CA 0.537 52.355 52.037 -0.365 0.000 0.862 138 A CB -0.095 18.757 19.000 -0.246 0.000 0.852 138 A HN 0.326 nan 8.150 nan 0.000 0.484 139 N N -1.644 116.724 118.700 -0.554 0.000 1.952 139 N HA -0.027 4.713 4.740 -0.000 0.000 0.228 139 N C 0.877 176.240 175.510 -0.245 0.000 1.398 139 N CA 0.714 53.504 53.050 -0.433 0.000 0.817 139 N CB 0.050 38.150 38.487 -0.644 0.000 1.101 139 N HN 0.766 nan 8.380 nan 0.000 0.498 140 H N 0.465 119.483 119.070 -0.087 0.000 2.489 140 H HA 0.173 4.729 4.556 -0.000 0.000 0.293 140 H C 1.304 176.617 175.328 -0.025 0.000 1.066 140 H CA 1.201 57.232 56.048 -0.029 0.000 1.305 140 H CB -0.742 29.021 29.762 0.002 0.000 1.386 140 H HN 0.086 nan 8.280 nan 0.000 0.551 141 G N 0.821 109.633 108.800 0.020 0.000 2.366 141 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.299 141 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.299 141 G C -0.253 174.768 174.900 0.200 0.000 1.020 141 G CA 0.590 45.739 45.100 0.083 0.000 1.026 141 G HN 0.487 nan 8.290 nan 0.000 0.512 142 L N -0.365 121.092 121.223 0.390 0.000 2.375 142 L HA 0.770 5.110 4.340 -0.000 0.000 0.268 142 L C 0.893 177.824 176.870 0.101 0.000 1.058 142 L CA -0.547 54.380 54.840 0.145 0.000 0.803 142 L CB 1.578 43.610 42.059 -0.044 0.000 1.212 142 L HN 0.355 nan 8.230 nan 0.000 0.451 143 A N 0.982 123.831 122.820 0.048 0.000 2.295 143 A HA 0.726 5.046 4.320 -0.000 0.000 0.318 143 A C 0.650 178.246 177.584 0.021 0.000 1.134 143 A CA 0.219 52.277 52.037 0.035 0.000 0.827 143 A CB 0.738 19.753 19.000 0.025 0.000 1.136 143 A HN 0.945 nan 8.150 nan 0.000 0.493 144 G N 1.349 110.160 108.800 0.019 0.000 2.632 144 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.322 144 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.322 144 G C 0.619 175.519 174.900 0.000 0.000 1.326 144 G CA 1.104 46.209 45.100 0.009 0.000 0.986 144 G HN 0.753 nan 8.290 nan 0.000 0.541 145 D N 0.500 120.898 120.400 -0.003 0.000 2.126 145 D HA -0.085 4.555 4.640 -0.000 0.000 0.190 145 D C 2.863 179.150 176.300 -0.021 0.000 1.001 145 D CA 2.894 56.888 54.000 -0.011 0.000 0.841 145 D CB -1.033 39.765 40.800 -0.004 0.000 0.949 145 D HN 0.873 nan 8.370 nan 0.000 0.446 146 A N 1.064 123.873 122.820 -0.018 0.000 1.896 146 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 146 A C 2.331 179.867 177.584 -0.080 0.000 1.206 146 A CA 3.283 55.299 52.037 -0.034 0.000 0.647 146 A CB -1.074 17.910 19.000 -0.027 0.000 0.828 146 A HN 0.297 nan 8.150 nan 0.000 0.455 147 A N -0.439 122.341 122.820 -0.067 0.000 1.835 147 A HA 0.149 4.469 4.320 -0.000 0.000 0.215 147 A C 2.588 180.143 177.584 -0.048 0.000 1.199 147 A CA 2.557 54.550 52.037 -0.073 0.000 0.615 147 A CB -1.362 17.675 19.000 0.062 0.000 0.838 147 A HN 1.354 nan 8.150 nan 0.000 0.444 148 A N -0.793 122.012 122.820 -0.026 0.000 1.986 148 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 148 A C 2.029 179.561 177.584 -0.087 0.000 1.171 148 A CA 2.050 54.066 52.037 -0.035 0.000 0.640 148 A CB -0.520 18.464 19.000 -0.027 0.000 0.811 148 A HN 0.714 nan 8.150 nan 0.000 0.451 149 E N -0.658 119.477 120.200 -0.109 0.000 2.060 149 E HA 0.020 4.370 4.350 -0.000 0.000 0.189 149 E C 2.264 178.713 176.600 -0.252 0.000 0.974 149 E CA 0.687 56.971 56.400 -0.194 0.000 0.808 149 E CB -0.169 29.467 29.700 -0.106 0.000 0.768 149 E HN 0.544 nan 8.360 nan 0.000 0.453 150 A N 1.534 124.290 122.820 -0.107 0.000 1.877 150 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 150 A C 1.898 179.481 177.584 -0.003 0.000 1.186 150 A CA 1.582 53.610 52.037 -0.015 0.000 0.620 150 A CB -0.692 18.221 19.000 -0.146 0.000 0.822 150 A HN 0.231 nan 8.150 nan 0.000 0.443 151 N N 0.581 119.271 118.700 -0.018 0.000 2.192 151 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 151 N C 2.055 177.567 175.510 0.003 0.000 1.013 151 N CA 1.769 54.854 53.050 0.058 0.000 0.863 151 N CB -0.504 38.031 38.487 0.079 0.000 0.990 151 N HN 0.664 nan 8.380 nan 0.000 0.430 152 S N -0.136 115.480 115.700 -0.141 0.000 2.370 152 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 152 S C 1.861 176.385 174.600 -0.127 0.000 1.033 152 S CA 0.847 58.923 58.200 -0.207 0.000 1.011 152 S CB -0.577 62.390 63.200 -0.389 0.000 0.852 152 S HN 0.314 nan 8.310 nan 0.000 0.457 153 Y N 1.219 121.569 120.300 0.083 0.000 2.263 153 Y HA 0.196 4.746 4.550 -0.000 0.000 0.292 153 Y C 2.341 178.368 175.900 0.211 0.000 1.130 153 Y CA 0.007 58.186 58.100 0.131 0.000 1.179 153 Y CB -0.799 37.710 38.460 0.081 0.000 0.998 153 Y HN 0.213 nan 8.280 nan 0.000 0.532 154 L N 0.279 121.684 121.223 0.303 0.000 1.994 154 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 154 L C 1.991 178.990 176.870 0.215 0.000 1.071 154 L CA 1.721 56.711 54.840 0.251 0.000 0.745 154 L CB -1.311 40.871 42.059 0.206 0.000 0.892 154 L HN 0.189 nan 8.230 nan 0.000 0.431 155 D N -1.788 118.715 120.400 0.173 0.000 2.182 155 D HA -0.258 4.382 4.640 -0.000 0.000 0.201 155 D C 2.111 178.522 176.300 0.185 0.000 0.986 155 D CA 1.058 55.145 54.000 0.145 0.000 0.847 155 D CB -0.072 40.789 40.800 0.103 0.000 0.942 155 D HN 0.343 nan 8.370 nan 0.000 0.467 156 Y N 1.731 122.093 120.300 0.103 0.000 2.097 156 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 156 Y C 2.344 178.323 175.900 0.132 0.000 1.152 156 Y CA 1.877 60.047 58.100 0.117 0.000 1.136 156 Y CB -0.527 38.031 38.460 0.163 0.000 0.975 156 Y HN -0.045 nan 8.280 nan 0.000 0.498 157 A N 0.258 123.216 122.820 0.229 0.000 1.948 157 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 157 A C 2.303 179.939 177.584 0.086 0.000 1.177 157 A CA 2.167 54.307 52.037 0.172 0.000 0.636 157 A CB -1.236 17.988 19.000 0.374 0.000 0.815 157 A HN 0.602 nan 8.150 nan 0.000 0.449 158 I N -0.128 120.497 120.570 0.091 0.000 2.179 158 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 158 I C 2.354 178.478 176.117 0.012 0.000 1.088 158 I CA 1.353 62.688 61.300 0.058 0.000 1.357 158 I CB -0.433 37.609 38.000 0.071 0.000 1.051 158 I HN 0.382 nan 8.210 nan 0.000 0.409 159 N N 0.851 119.542 118.700 -0.015 0.000 2.166 159 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 159 N C 1.889 177.336 175.510 -0.105 0.000 1.019 159 N CA 1.522 54.541 53.050 -0.051 0.000 0.856 159 N CB -0.123 38.339 38.487 -0.042 0.000 0.993 159 N HN 0.349 nan 8.380 nan 0.000 0.426 160 A N 0.904 123.609 122.820 -0.192 0.000 2.070 160 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 160 A C 1.831 179.370 177.584 -0.076 0.000 1.159 160 A CA 0.873 52.797 52.037 -0.189 0.000 0.656 160 A CB -0.327 18.508 19.000 -0.273 0.000 0.800 160 A HN 0.228 nan 8.150 nan 0.000 0.453 161 L N 0.240 121.443 121.223 -0.034 0.000 2.685 161 L HA 0.186 4.526 4.340 -0.000 0.000 0.233 161 L C 0.043 176.907 176.870 -0.010 0.000 1.173 161 L CA -0.185 54.649 54.840 -0.009 0.000 0.961 161 L CB -0.194 41.878 42.059 0.022 0.000 1.217 161 L HN 0.335 nan 8.230 nan 0.000 0.478 162 S N 0.000 115.690 115.700 -0.017 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 162 S CB 0.000 63.203 63.200 0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517