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 1oto_1_A DATA FIRST_RESID 36 DATA SEQUENCE ETITVSTPIK QIFPDDAFAE TIKANLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LTNLKNLGWL FLDENKIKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQISDIVPLA GLTKLQNLYL SKNHISDLRA LAGLKNLDVL DATA SEQUENCE ELFSQEC 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.501 176.600 -0.164 0.000 1.382 36 E CA 0.000 56.221 56.400 -0.299 0.000 0.976 36 E CB 0.000 29.574 29.700 -0.210 0.000 0.812 37 T N -0.804 113.820 114.554 0.116 0.000 2.864 37 T HA 0.709 5.059 4.350 0.000 0.000 0.299 37 T C -0.410 174.485 174.700 0.324 0.000 1.166 37 T CA -0.616 61.672 62.100 0.313 0.000 1.007 37 T CB 0.586 69.538 68.868 0.140 0.000 1.219 37 T HN 0.748 nan 8.240 nan 0.000 0.506 38 I N -0.614 120.063 120.570 0.177 0.000 2.359 38 I HA 0.581 4.751 4.170 0.000 0.000 0.294 38 I C 1.020 177.159 176.117 0.036 0.000 0.987 38 I CA -0.673 60.649 61.300 0.036 0.000 1.225 38 I CB 1.902 39.841 38.000 -0.103 0.000 1.366 38 I HN 0.778 nan 8.210 nan 0.000 0.466 39 T N 3.965 118.536 114.554 0.028 0.000 3.067 39 T HA 0.125 4.475 4.350 0.000 0.000 0.257 39 T C 0.347 175.053 174.700 0.010 0.000 1.105 39 T CA 0.499 62.612 62.100 0.022 0.000 1.104 39 T CB 0.069 68.950 68.868 0.022 0.000 0.925 39 T HN 0.522 nan 8.240 nan 0.000 0.498 40 V N 0.199 120.112 119.914 -0.002 0.000 3.078 40 V HA 0.631 4.751 4.120 0.000 0.000 0.311 40 V C -0.324 175.761 176.094 -0.015 0.000 1.138 40 V CA -0.970 61.327 62.300 -0.006 0.000 1.007 40 V CB 1.923 33.742 31.823 -0.006 0.000 1.045 40 V HN 0.203 nan 8.190 nan 0.000 0.432 41 S N 2.664 118.357 115.700 -0.011 0.000 2.593 41 S HA 0.313 4.783 4.470 0.000 0.000 0.300 41 S C -0.095 174.491 174.600 -0.023 0.000 1.267 41 S CA 0.666 58.857 58.200 -0.014 0.000 1.065 41 S CB -0.333 62.861 63.200 -0.009 0.000 0.807 41 S HN 0.984 nan 8.310 nan 0.000 0.499 42 T N 7.257 121.792 114.554 -0.031 0.000 2.956 42 T HA 0.453 4.803 4.350 0.000 0.000 0.312 42 T C -2.944 171.740 174.700 -0.027 0.000 1.151 42 T CA -0.925 61.150 62.100 -0.041 0.000 1.024 42 T CB 1.875 70.694 68.868 -0.081 0.000 1.140 42 T HN 0.304 nan 8.240 nan 0.000 0.473 43 P HA 0.242 nan 4.420 nan 0.000 0.265 43 P C 0.830 178.143 177.300 0.023 0.000 1.193 43 P CA -0.140 62.960 63.100 -0.000 0.000 0.765 43 P CB 0.435 32.135 31.700 -0.000 0.000 0.823 44 I N 3.292 123.891 120.570 0.049 0.000 2.194 44 I HA -0.335 3.835 4.170 0.000 0.000 0.246 44 I C 2.197 178.422 176.117 0.180 0.000 1.093 44 I CA 1.805 63.184 61.300 0.132 0.000 1.355 44 I CB -0.573 37.450 38.000 0.039 0.000 1.046 44 I HN 0.484 nan 8.210 nan 0.000 0.413 45 K N 0.315 120.770 120.400 0.091 0.000 2.280 45 K HA -0.192 4.129 4.320 0.000 0.000 0.202 45 K C 1.821 178.460 176.600 0.065 0.000 1.047 45 K CA 1.048 57.387 56.287 0.087 0.000 0.942 45 K CB -0.208 32.321 32.500 0.049 0.000 0.739 45 K HN 0.311 nan 8.250 nan 0.000 0.457 46 Q N 0.644 120.459 119.800 0.025 0.000 2.331 46 Q HA 0.117 4.458 4.340 0.000 0.000 0.203 46 Q C 2.043 177.989 176.000 -0.089 0.000 0.944 46 Q CA 0.898 56.688 55.803 -0.023 0.000 0.892 46 Q CB 0.118 28.833 28.738 -0.039 0.000 0.983 46 Q HN 0.500 nan 8.270 nan 0.000 0.482 47 I N -1.181 119.303 120.570 -0.144 0.000 2.628 47 I HA -0.048 4.122 4.170 0.000 0.000 0.255 47 I C 0.018 175.805 176.117 -0.551 0.000 1.119 47 I CA 0.418 61.445 61.300 -0.455 0.000 1.448 47 I CB 0.246 37.824 38.000 -0.703 0.000 1.133 47 I HN -0.093 nan 8.210 nan 0.000 0.438 48 F N 1.532 121.491 119.950 0.014 0.000 2.311 48 F HA 0.349 4.877 4.527 0.001 0.000 0.371 48 F C -1.800 174.059 175.800 0.098 0.000 1.083 48 F CA -2.345 55.717 58.000 0.103 0.000 1.113 48 F CB 0.234 39.260 39.000 0.044 0.000 1.349 48 F HN -0.241 nan 8.300 nan 0.000 0.470 49 P HA -0.196 nan 4.420 nan 0.000 0.215 49 P C 0.296 177.691 177.300 0.158 0.000 1.153 49 P CA 1.228 64.409 63.100 0.136 0.000 0.853 49 P CB 0.194 31.951 31.700 0.096 0.000 0.788 50 D N 0.069 120.597 120.400 0.215 0.000 2.382 50 D HA -0.068 4.572 4.640 0.000 0.000 0.259 50 D C 0.482 176.903 176.300 0.201 0.000 1.224 50 D CA 0.246 54.363 54.000 0.194 0.000 0.894 50 D CB 0.361 41.291 40.800 0.216 0.000 1.127 50 D HN 0.022 nan 8.370 nan 0.000 0.487 51 D N 3.490 123.967 120.400 0.128 0.000 2.178 51 D HA -0.137 4.503 4.640 0.000 0.000 0.201 51 D C 1.708 178.061 176.300 0.090 0.000 0.980 51 D CA 0.824 54.881 54.000 0.095 0.000 0.842 51 D CB 0.067 40.904 40.800 0.062 0.000 0.948 51 D HN 0.555 nan 8.370 nan 0.000 0.472 52 A N 0.504 123.391 122.820 0.112 0.000 1.898 52 A HA -0.142 4.178 4.320 0.000 0.000 0.216 52 A C 2.000 179.680 177.584 0.160 0.000 1.181 52 A CA 0.697 52.799 52.037 0.108 0.000 0.620 52 A CB -0.785 18.277 19.000 0.103 0.000 0.819 52 A HN 0.174 nan 8.150 nan 0.000 0.442 53 F N 1.024 120.988 119.950 0.023 0.000 2.186 53 F HA 0.028 4.555 4.527 0.000 0.000 0.299 53 F C 2.524 178.278 175.800 -0.076 0.000 1.090 53 F CA 0.542 58.546 58.000 0.006 0.000 1.307 53 F CB -0.657 38.394 39.000 0.085 0.000 1.019 53 F HN 0.249 nan 8.300 nan 0.000 0.489 54 A N -0.048 122.762 122.820 -0.017 0.000 1.908 54 A HA -0.260 4.060 4.320 0.000 0.000 0.218 54 A C 2.109 179.562 177.584 -0.217 0.000 1.181 54 A CA 1.954 53.896 52.037 -0.158 0.000 0.627 54 A CB -0.949 18.070 19.000 0.033 0.000 0.818 54 A HN 0.419 nan 8.150 nan 0.000 0.445 55 E N -0.170 119.967 120.200 -0.104 0.000 2.110 55 E HA -0.123 4.227 4.350 0.000 0.000 0.193 55 E C 1.937 178.453 176.600 -0.140 0.000 0.988 55 E CA 2.075 58.420 56.400 -0.093 0.000 0.804 55 E CB -0.780 28.900 29.700 -0.033 0.000 0.745 55 E HN 0.486 nan 8.360 nan 0.000 0.458 56 T N 1.216 115.674 114.554 -0.161 0.000 2.684 56 T HA -0.115 4.236 4.350 0.000 0.000 0.267 56 T C 1.689 176.209 174.700 -0.300 0.000 1.036 56 T CA 1.456 63.452 62.100 -0.172 0.000 1.148 56 T CB -0.174 68.640 68.868 -0.090 0.000 0.863 56 T HN 0.136 nan 8.240 nan 0.000 0.436 57 I N 1.390 121.630 120.570 -0.550 0.000 2.226 57 I HA -0.112 4.058 4.170 0.000 0.000 0.245 57 I C 2.457 178.366 176.117 -0.347 0.000 1.100 57 I CA 1.363 62.300 61.300 -0.606 0.000 1.374 57 I CB -1.043 36.277 38.000 -1.134 0.000 1.057 57 I HN 0.290 nan 8.210 nan 0.000 0.413 58 K N 1.394 121.627 120.400 -0.279 0.000 2.032 58 K HA -0.193 4.128 4.320 0.000 0.000 0.209 58 K C 2.177 178.702 176.600 -0.125 0.000 1.048 58 K CA 1.849 58.037 56.287 -0.164 0.000 0.927 58 K CB 0.002 32.430 32.500 -0.121 0.000 0.712 58 K HN 0.238 nan 8.250 nan 0.000 0.441 59 A N 1.937 124.685 122.820 -0.121 0.000 1.902 59 A HA -0.209 4.111 4.320 0.000 0.000 0.217 59 A C 2.010 179.543 177.584 -0.085 0.000 1.181 59 A CA 1.723 53.708 52.037 -0.087 0.000 0.623 59 A CB -0.809 18.146 19.000 -0.075 0.000 0.818 59 A HN 0.515 nan 8.150 nan 0.000 0.443 60 N N 0.406 119.040 118.700 -0.110 0.000 2.120 60 N HA -0.098 4.642 4.740 0.000 0.000 0.188 60 N C 1.388 176.853 175.510 -0.074 0.000 1.024 60 N CA 1.466 54.462 53.050 -0.090 0.000 0.852 60 N CB -0.240 38.179 38.487 -0.115 0.000 1.003 60 N HN 0.500 nan 8.380 nan 0.000 0.424 61 L N 0.784 121.954 121.223 -0.089 0.000 2.612 61 L HA 0.126 4.466 4.340 0.000 0.000 0.230 61 L C 0.248 177.088 176.870 -0.051 0.000 1.140 61 L CA 0.018 54.820 54.840 -0.063 0.000 0.896 61 L CB -0.007 42.011 42.059 -0.068 0.000 1.065 61 L HN -0.017 nan 8.230 nan 0.000 0.447 62 K N -0.109 120.258 120.400 -0.054 0.000 3.071 62 K HA -0.142 4.178 4.320 0.000 0.000 0.265 62 K C -0.208 176.368 176.600 -0.040 0.000 1.060 62 K CA 0.782 57.043 56.287 -0.043 0.000 0.767 62 K CB -1.506 30.974 32.500 -0.033 0.000 1.241 62 K HN 0.222 nan 8.250 nan 0.000 0.486 63 K N 0.861 121.232 120.400 -0.048 0.000 2.098 63 K HA 0.247 4.567 4.320 0.000 0.000 0.257 63 K C 1.441 178.019 176.600 -0.038 0.000 0.999 63 K CA -0.408 55.854 56.287 -0.041 0.000 0.924 63 K CB 0.720 33.192 32.500 -0.048 0.000 1.028 63 K HN 0.017 nan 8.250 nan 0.000 0.466 64 K N 0.093 120.475 120.400 -0.030 0.000 2.305 64 K HA 0.001 4.321 4.320 0.000 0.000 0.199 64 K C 0.714 177.298 176.600 -0.026 0.000 1.047 64 K CA 0.422 56.693 56.287 -0.026 0.000 0.976 64 K CB 0.383 32.871 32.500 -0.020 0.000 0.765 64 K HN 0.467 nan 8.250 nan 0.000 0.474 65 S N -0.624 115.060 115.700 -0.027 0.000 2.537 65 S HA 0.136 4.606 4.470 0.000 0.000 0.270 65 S C 0.510 175.093 174.600 -0.027 0.000 1.142 65 S CA -0.842 57.343 58.200 -0.024 0.000 0.870 65 S CB 1.734 64.924 63.200 -0.016 0.000 1.112 65 S HN -0.026 nan 8.310 nan 0.000 0.466 66 V N 1.796 121.695 119.914 -0.026 0.000 3.241 66 V HA 0.090 4.210 4.120 0.000 0.000 0.269 66 V C 1.743 177.835 176.094 -0.003 0.000 1.151 66 V CA 1.918 64.204 62.300 -0.022 0.000 1.158 66 V CB -1.695 30.118 31.823 -0.015 0.000 0.764 66 V HN 0.988 nan 8.190 nan 0.000 0.508 67 T N -3.635 110.917 114.554 -0.004 0.000 3.081 67 T HA 0.105 4.455 4.350 0.000 0.000 0.250 67 T C 0.462 175.160 174.700 -0.003 0.000 1.100 67 T CA -0.086 62.014 62.100 0.000 0.000 1.038 67 T CB -0.406 68.461 68.868 -0.001 0.000 0.962 67 T HN 0.472 nan 8.240 nan 0.000 0.516 68 D N 2.391 122.786 120.400 -0.008 0.000 2.382 68 D HA 0.514 5.155 4.640 0.000 0.000 0.240 68 D C 0.155 176.452 176.300 -0.006 0.000 1.146 68 D CA 0.019 54.013 54.000 -0.010 0.000 0.897 68 D CB 1.059 41.849 40.800 -0.016 0.000 1.197 68 D HN 0.490 nan 8.370 nan 0.000 0.432 69 A N 0.943 123.759 122.820 -0.007 0.000 2.316 69 A HA 0.571 4.892 4.320 0.000 0.000 0.284 69 A C -0.069 177.512 177.584 -0.005 0.000 1.115 69 A CA -0.525 51.509 52.037 -0.006 0.000 0.812 69 A CB 0.657 19.652 19.000 -0.008 0.000 1.064 69 A HN 0.389 nan 8.150 nan 0.000 0.489 70 V N -0.399 119.514 119.914 -0.002 0.000 2.962 70 V HA 0.904 5.024 4.120 0.000 0.000 0.313 70 V C -0.014 176.081 176.094 0.000 0.000 1.099 70 V CA -0.062 62.240 62.300 0.003 0.000 0.971 70 V CB 1.256 33.089 31.823 0.018 0.000 1.028 70 V HN 1.252 nan 8.190 nan 0.000 0.430 71 T N -0.464 114.095 114.554 0.007 0.000 2.937 71 T HA 0.454 4.804 4.350 0.000 0.000 0.283 71 T C 0.661 175.375 174.700 0.024 0.000 1.012 71 T CA 0.062 62.167 62.100 0.009 0.000 0.997 71 T CB 1.758 70.632 68.868 0.010 0.000 1.136 71 T HN 0.767 nan 8.240 nan 0.000 0.551 72 Q N 0.407 120.225 119.800 0.031 0.000 2.167 72 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 72 Q C 1.924 177.956 176.000 0.054 0.000 0.970 72 Q CA 1.677 57.513 55.803 0.056 0.000 0.855 72 Q CB -0.619 28.158 28.738 0.065 0.000 0.911 72 Q HN 0.665 nan 8.270 nan 0.000 0.438 73 N N 0.441 119.164 118.700 0.038 0.000 2.149 73 N HA -0.168 4.572 4.740 0.000 0.000 0.188 73 N C 1.412 176.942 175.510 0.033 0.000 1.019 73 N CA 1.547 54.617 53.050 0.033 0.000 0.857 73 N CB -0.103 38.398 38.487 0.023 0.000 0.997 73 N HN 0.495 nan 8.380 nan 0.000 0.426 74 E N 0.611 120.829 120.200 0.030 0.000 2.072 74 E HA -0.030 4.320 4.350 0.000 0.000 0.191 74 E C 2.062 178.685 176.600 0.038 0.000 0.985 74 E CA 0.469 56.884 56.400 0.025 0.000 0.801 74 E CB -0.073 29.635 29.700 0.015 0.000 0.750 74 E HN 0.303 nan 8.360 nan 0.000 0.452 75 L N 0.980 122.241 121.223 0.063 0.000 2.141 75 L HA -0.158 4.182 4.340 0.000 0.000 0.209 75 L C 1.862 178.789 176.870 0.095 0.000 1.094 75 L CA 0.975 55.875 54.840 0.101 0.000 0.763 75 L CB -0.469 41.680 42.059 0.151 0.000 0.908 75 L HN 0.181 nan 8.230 nan 0.000 0.437 76 N N -0.422 118.324 118.700 0.077 0.000 2.381 76 N HA -0.152 4.588 4.740 0.000 0.000 0.182 76 N C 1.918 177.462 175.510 0.056 0.000 1.025 76 N CA 1.118 54.209 53.050 0.068 0.000 0.888 76 N CB 0.039 38.560 38.487 0.056 0.000 0.965 76 N HN 0.325 nan 8.380 nan 0.000 0.438 77 S N 0.517 116.244 115.700 0.045 0.000 2.481 77 S HA 0.027 4.497 4.470 0.000 0.000 0.231 77 S C 0.711 175.333 174.600 0.036 0.000 0.996 77 S CA 0.149 58.370 58.200 0.035 0.000 0.942 77 S CB -0.316 62.897 63.200 0.021 0.000 0.768 77 S HN 0.152 nan 8.310 nan 0.000 0.520 78 I N 3.537 124.135 120.570 0.046 0.000 2.379 78 I HA 0.173 4.343 4.170 0.000 0.000 0.290 78 I C 0.660 176.819 176.117 0.068 0.000 1.063 78 I CA -0.245 61.084 61.300 0.048 0.000 1.351 78 I CB 0.800 38.827 38.000 0.046 0.000 1.410 78 I HN 0.320 nan 8.210 nan 0.000 0.505 79 D N 5.198 125.638 120.400 0.067 0.000 2.500 79 D HA 0.016 4.657 4.640 0.000 0.000 0.217 79 D C 0.231 176.589 176.300 0.096 0.000 1.159 79 D CA -0.003 54.047 54.000 0.083 0.000 0.828 79 D CB 0.794 41.640 40.800 0.075 0.000 1.039 79 D HN 0.592 nan 8.370 nan 0.000 0.512 80 Q N 0.398 120.251 119.800 0.089 0.000 2.320 80 Q HA 0.507 4.847 4.340 0.000 0.000 0.272 80 Q C -1.947 174.124 176.000 0.119 0.000 1.023 80 Q CA -0.678 55.193 55.803 0.114 0.000 0.855 80 Q CB 2.171 30.973 28.738 0.107 0.000 1.367 80 Q HN 0.067 nan 8.270 nan 0.000 0.406 81 I N 4.434 125.105 120.570 0.170 0.000 2.439 81 I HA 0.372 4.542 4.170 0.000 0.000 0.285 81 I C -0.977 175.293 176.117 0.256 0.000 1.021 81 I CA -0.935 60.469 61.300 0.174 0.000 1.091 81 I CB 1.926 40.050 38.000 0.206 0.000 1.242 81 I HN 0.601 nan 8.210 nan 0.000 0.439 82 I N 6.886 127.564 120.570 0.180 0.000 2.359 82 I HA 0.628 4.798 4.170 0.000 0.000 0.284 82 I C -0.097 176.085 176.117 0.108 0.000 1.018 82 I CA -0.038 61.359 61.300 0.161 0.000 1.173 82 I CB 1.096 39.092 38.000 -0.007 0.000 1.326 82 I HN 0.610 nan 8.210 nan 0.000 0.462 83 A N 6.213 129.122 122.820 0.149 0.000 3.453 83 A HA 0.457 4.778 4.320 0.000 0.000 0.262 83 A C -0.644 177.001 177.584 0.101 0.000 1.026 83 A CA -0.682 51.424 52.037 0.115 0.000 0.938 83 A CB -0.424 18.677 19.000 0.168 0.000 1.246 83 A HN 0.578 nan 8.150 nan 0.000 0.546 84 N N 1.102 119.842 118.700 0.067 0.000 2.482 84 N HA 0.119 4.859 4.740 0.000 0.000 0.260 84 N C -0.068 175.460 175.510 0.030 0.000 1.236 84 N CA 0.180 53.261 53.050 0.051 0.000 0.938 84 N CB 0.170 38.664 38.487 0.012 0.000 1.128 84 N HN 0.475 nan 8.380 nan 0.000 0.448 85 N N -0.515 118.201 118.700 0.027 0.000 2.689 85 N HA -0.176 4.564 4.740 0.000 0.000 0.263 85 N C -0.589 174.933 175.510 0.020 0.000 0.987 85 N CA 0.637 53.697 53.050 0.015 0.000 0.782 85 N CB -1.065 37.422 38.487 -0.001 0.000 0.903 85 N HN 0.368 nan 8.380 nan 0.000 0.547 86 S N -0.468 115.253 115.700 0.035 0.000 2.593 86 S HA 0.109 4.579 4.470 0.000 0.000 0.236 86 S C 0.364 174.990 174.600 0.044 0.000 0.991 86 S CA -0.036 58.189 58.200 0.042 0.000 0.963 86 S CB 0.301 63.540 63.200 0.065 0.000 0.865 86 S HN 0.631 nan 8.310 nan 0.000 0.488 87 D N 1.232 121.652 120.400 0.034 0.000 2.870 87 D HA -0.183 4.457 4.640 0.000 0.000 0.228 87 D C -0.526 175.799 176.300 0.041 0.000 1.147 87 D CA 0.420 54.439 54.000 0.032 0.000 0.757 87 D CB -1.652 39.165 40.800 0.028 0.000 1.091 87 D HN 0.470 nan 8.370 nan 0.000 0.429 88 I N 0.350 120.945 120.570 0.042 0.000 2.395 88 I HA 0.130 4.300 4.170 0.000 0.000 0.289 88 I C 1.642 177.762 176.117 0.004 0.000 1.023 88 I CA -0.212 61.111 61.300 0.038 0.000 1.350 88 I CB 1.231 39.246 38.000 0.024 0.000 1.409 88 I HN 0.007 nan 8.210 nan 0.000 0.507 89 K N 2.899 123.304 120.400 0.009 0.000 2.370 89 K HA 0.169 4.489 4.320 0.000 0.000 0.194 89 K C 0.387 176.973 176.600 -0.023 0.000 1.070 89 K CA 0.248 56.535 56.287 -0.001 0.000 0.998 89 K CB 0.672 33.181 32.500 0.015 0.000 0.911 89 K HN 0.558 nan 8.250 nan 0.000 0.533 90 S N 0.322 115.999 115.700 -0.038 0.000 2.546 90 S HA 0.229 4.700 4.470 0.000 0.000 0.272 90 S C -0.178 174.317 174.600 -0.176 0.000 1.140 90 S CA -0.872 57.290 58.200 -0.064 0.000 0.920 90 S CB 1.841 65.044 63.200 0.004 0.000 1.083 90 S HN -0.005 nan 8.310 nan 0.000 0.476 91 V N 1.690 121.444 119.914 -0.266 0.000 3.177 91 V HA 0.439 4.560 4.120 0.000 0.000 0.342 91 V C 0.456 176.543 176.094 -0.013 0.000 1.379 91 V CA -0.310 61.665 62.300 -0.543 0.000 1.191 91 V CB -0.612 30.847 31.823 -0.608 0.000 1.167 91 V HN 0.786 nan 8.190 nan 0.000 0.471 92 Q N 2.132 121.979 119.800 0.077 0.000 2.283 92 Q HA 0.409 4.749 4.340 0.000 0.000 0.301 92 Q C 1.246 177.367 176.000 0.203 0.000 1.063 92 Q CA 1.783 57.657 55.803 0.119 0.000 0.952 92 Q CB 0.350 29.137 28.738 0.082 0.000 1.166 92 Q HN 1.077 nan 8.270 nan 0.000 0.381 93 G N 3.915 112.790 108.800 0.125 0.000 2.284 93 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 93 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 93 G C 0.732 175.751 174.900 0.198 0.000 1.009 93 G CA 0.106 45.153 45.100 -0.089 0.000 0.625 93 G HN 0.719 nan 8.290 nan 0.000 0.501 94 I N 1.386 122.236 120.570 0.468 0.000 2.700 94 I HA -0.128 4.042 4.170 0.000 0.000 0.261 94 I C 2.478 178.754 176.117 0.264 0.000 1.219 94 I CA 2.023 63.633 61.300 0.517 0.000 1.463 94 I CB 0.053 38.324 38.000 0.452 0.000 1.092 94 I HN 0.360 nan 8.210 nan 0.000 0.452 95 Q N -0.275 119.595 119.800 0.116 0.000 2.297 95 Q HA -0.202 4.139 4.340 0.000 0.000 0.208 95 Q C 1.126 177.039 176.000 -0.145 0.000 0.981 95 Q CA 1.531 57.290 55.803 -0.073 0.000 0.876 95 Q CB -0.326 28.269 28.738 -0.238 0.000 0.921 95 Q HN 0.621 nan 8.270 nan 0.000 0.446 96 Y N -0.463 119.860 120.300 0.039 0.000 2.471 96 Y HA 0.164 4.714 4.550 0.000 0.000 0.286 96 Y C 0.107 176.062 175.900 0.091 0.000 1.188 96 Y CA 0.068 58.191 58.100 0.039 0.000 1.286 96 Y CB 0.328 38.782 38.460 -0.010 0.000 1.072 96 Y HN -0.014 nan 8.280 nan 0.000 0.517 97 L N 3.159 124.519 121.223 0.228 0.000 2.504 97 L HA 0.253 4.593 4.340 0.000 0.000 0.249 97 L C -1.523 175.421 176.870 0.124 0.000 1.120 97 L CA -1.389 53.566 54.840 0.191 0.000 0.997 97 L CB 0.799 42.992 42.059 0.223 0.000 1.349 97 L HN -0.050 nan 8.230 nan 0.000 0.439 98 P HA -0.158 nan 4.420 nan 0.000 0.219 98 P C 0.453 177.791 177.300 0.064 0.000 1.146 98 P CA 1.257 64.394 63.100 0.062 0.000 0.808 98 P CB 0.314 32.044 31.700 0.050 0.000 0.779 99 N N -0.328 118.417 118.700 0.075 0.000 2.276 99 N HA 0.080 4.820 4.740 0.000 0.000 0.212 99 N C -0.007 175.555 175.510 0.087 0.000 1.127 99 N CA -0.060 53.035 53.050 0.074 0.000 0.834 99 N CB 0.448 38.975 38.487 0.067 0.000 1.014 99 N HN 0.056 nan 8.380 nan 0.000 0.491 100 V N 1.613 121.586 119.914 0.097 0.000 2.572 100 V HA 0.058 4.179 4.120 0.000 0.000 0.291 100 V C 1.584 177.749 176.094 0.118 0.000 1.039 100 V CA 0.540 62.907 62.300 0.111 0.000 1.055 100 V CB 1.063 32.961 31.823 0.124 0.000 0.969 100 V HN 0.357 nan 8.190 nan 0.000 0.482 101 T N 1.049 115.692 114.554 0.148 0.000 2.954 101 T HA 0.297 4.647 4.350 0.000 0.000 0.252 101 T C 0.384 175.261 174.700 0.295 0.000 0.983 101 T CA -0.214 62.014 62.100 0.213 0.000 0.941 101 T CB 0.302 69.332 68.868 0.270 0.000 1.141 101 T HN 0.511 nan 8.240 nan 0.000 0.500 102 K N 0.933 121.450 120.400 0.195 0.000 2.426 102 K HA 0.692 5.012 4.320 0.000 0.000 0.254 102 K C -2.110 174.486 176.600 -0.007 0.000 0.936 102 K CA -0.868 55.476 56.287 0.096 0.000 0.801 102 K CB 2.601 35.124 32.500 0.039 0.000 1.139 102 K HN 0.042 nan 8.250 nan 0.000 0.424 103 L N 4.017 125.148 121.223 -0.153 0.000 2.446 103 L HA 0.478 4.818 4.340 0.000 0.000 0.268 103 L C -1.890 174.870 176.870 -0.185 0.000 0.975 103 L CA -0.365 54.441 54.840 -0.057 0.000 0.848 103 L CB 0.776 42.859 42.059 0.039 0.000 1.225 103 L HN 0.502 nan 8.230 nan 0.000 0.410 104 F N 6.298 126.340 119.950 0.153 0.000 2.332 104 F HA 0.496 5.023 4.527 0.000 0.000 0.368 104 F C 0.356 176.215 175.800 0.098 0.000 1.110 104 F CA -0.351 57.721 58.000 0.119 0.000 1.087 104 F CB 1.024 40.014 39.000 -0.017 0.000 1.235 104 F HN 0.260 nan 8.300 nan 0.000 0.470 105 L N 3.491 124.854 121.223 0.234 0.000 3.193 105 L HA 0.276 4.616 4.340 0.000 0.000 0.305 105 L C -0.190 176.757 176.870 0.128 0.000 1.299 105 L CA -0.180 54.749 54.840 0.148 0.000 0.904 105 L CB -0.080 42.029 42.059 0.083 0.000 1.331 105 L HN 0.528 nan 8.230 nan 0.000 0.588 106 N N 0.601 119.393 118.700 0.154 0.000 2.518 106 N HA 0.294 5.034 4.740 0.000 0.000 0.266 106 N C 0.963 176.514 175.510 0.068 0.000 1.196 106 N CA 0.490 53.613 53.050 0.120 0.000 0.947 106 N CB 0.795 39.357 38.487 0.125 0.000 1.098 106 N HN 0.368 nan 8.380 nan 0.000 0.450 107 G N 0.870 109.699 108.800 0.049 0.000 2.333 107 G HA2 -0.253 3.707 3.960 0.000 0.000 0.296 107 G HA3 -0.253 3.707 3.960 0.000 0.000 0.296 107 G C -0.304 174.610 174.900 0.023 0.000 1.059 107 G CA -0.185 44.928 45.100 0.022 0.000 1.050 107 G HN 0.655 nan 8.290 nan 0.000 0.508 108 N N -0.727 117.989 118.700 0.027 0.000 3.255 108 N HA 0.482 5.223 4.740 0.000 0.000 0.359 108 N C 0.592 176.111 175.510 0.015 0.000 1.463 108 N CA -0.644 52.418 53.050 0.021 0.000 0.695 108 N CB 0.696 39.195 38.487 0.021 0.000 1.581 108 N HN 0.199 nan 8.380 nan 0.000 0.622 109 K N 0.778 121.184 120.400 0.009 0.000 2.758 109 K HA 0.414 4.735 4.320 0.000 0.000 0.208 109 K C -0.461 176.139 176.600 0.000 0.000 1.091 109 K CA -0.106 56.185 56.287 0.008 0.000 1.059 109 K CB 0.263 32.769 32.500 0.010 0.000 0.801 109 K HN 0.260 nan 8.250 nan 0.000 0.470 110 L N 0.911 122.131 121.223 -0.005 0.000 2.439 110 L HA 0.121 4.461 4.340 0.000 0.000 0.269 110 L C 1.407 178.273 176.870 -0.006 0.000 1.179 110 L CA 0.314 55.144 54.840 -0.017 0.000 0.828 110 L CB 0.817 42.859 42.059 -0.028 0.000 1.106 110 L HN 0.324 nan 8.230 nan 0.000 0.467 111 T N -3.652 110.896 114.554 -0.010 0.000 3.254 111 T HA 0.081 4.431 4.350 0.000 0.000 0.267 111 T C 0.018 174.714 174.700 -0.008 0.000 0.946 111 T CA -0.305 61.792 62.100 -0.004 0.000 0.991 111 T CB 0.206 69.074 68.868 -0.000 0.000 1.205 111 T HN 0.451 nan 8.240 nan 0.000 0.494 112 D N 1.598 121.990 120.400 -0.014 0.000 2.256 112 D HA 0.461 5.102 4.640 0.000 0.000 0.240 112 D C 0.491 176.775 176.300 -0.026 0.000 1.062 112 D CA -1.080 52.910 54.000 -0.017 0.000 0.832 112 D CB 1.172 41.964 40.800 -0.014 0.000 1.135 112 D HN 0.559 nan 8.370 nan 0.000 0.484 113 I N 0.181 120.736 120.570 -0.024 0.000 3.833 113 I HA 0.291 4.461 4.170 0.000 0.000 0.328 113 I C 1.194 177.297 176.117 -0.025 0.000 1.554 113 I CA -0.713 60.570 61.300 -0.028 0.000 1.116 113 I CB 0.393 38.378 38.000 -0.024 0.000 1.182 113 I HN 0.110 nan 8.210 nan 0.000 0.459 114 K N 1.897 122.283 120.400 -0.023 0.000 2.103 114 K HA -0.061 4.260 4.320 0.000 0.000 0.207 114 K C -0.641 175.945 176.600 -0.023 0.000 1.048 114 K CA 1.588 57.861 56.287 -0.024 0.000 0.930 114 K CB -1.063 31.424 32.500 -0.022 0.000 0.716 114 K HN 0.355 nan 8.250 nan 0.000 0.444 115 P HA -0.138 nan 4.420 nan 0.000 0.223 115 P C 0.838 178.136 177.300 -0.003 0.000 1.144 115 P CA 1.052 64.147 63.100 -0.009 0.000 0.783 115 P CB 0.050 31.755 31.700 0.008 0.000 0.771 116 L N -2.294 118.925 121.223 -0.007 0.000 2.418 116 L HA -0.042 4.299 4.340 0.000 0.000 0.218 116 L C 2.041 178.903 176.870 -0.013 0.000 1.125 116 L CA 0.874 55.713 54.840 -0.001 0.000 0.835 116 L CB -1.452 40.604 42.059 -0.005 0.000 0.953 116 L HN 0.008 nan 8.230 nan 0.000 0.454 117 T N 0.504 115.043 114.554 -0.025 0.000 2.653 117 T HA -0.230 4.120 4.350 0.000 0.000 0.267 117 T C 1.350 176.029 174.700 -0.036 0.000 1.037 117 T CA 1.809 63.888 62.100 -0.036 0.000 1.159 117 T CB -0.239 68.603 68.868 -0.043 0.000 0.859 117 T HN 0.349 nan 8.240 nan 0.000 0.449 118 N N 1.073 119.752 118.700 -0.034 0.000 2.279 118 N HA 0.192 4.932 4.740 0.000 0.000 0.226 118 N C -0.242 175.257 175.510 -0.018 0.000 1.126 118 N CA 0.028 53.058 53.050 -0.033 0.000 0.846 118 N CB 0.147 38.606 38.487 -0.047 0.000 1.050 118 N HN 0.414 nan 8.380 nan 0.000 0.502 119 L N 1.383 122.603 121.223 -0.005 0.000 2.437 119 L HA 0.176 4.516 4.340 0.000 0.000 0.243 119 L C 1.377 178.253 176.870 0.009 0.000 1.346 119 L CA -0.092 54.757 54.840 0.015 0.000 1.233 119 L CB -0.094 41.986 42.059 0.035 0.000 1.436 119 L HN -0.138 nan 8.230 nan 0.000 0.416 120 K N 0.294 120.695 120.400 0.002 0.000 2.286 120 K HA -0.156 4.164 4.320 0.000 0.000 0.203 120 K C 1.092 177.693 176.600 0.002 0.000 1.045 120 K CA 1.051 57.336 56.287 -0.004 0.000 0.935 120 K CB 0.023 32.520 32.500 -0.005 0.000 0.737 120 K HN 0.532 nan 8.250 nan 0.000 0.460 121 N N 0.665 119.377 118.700 0.020 0.000 2.336 121 N HA -0.011 4.729 4.740 0.000 0.000 0.189 121 N C -0.117 175.418 175.510 0.041 0.000 1.113 121 N CA -0.002 53.067 53.050 0.032 0.000 0.858 121 N CB 0.143 38.661 38.487 0.052 0.000 0.970 121 N HN 0.030 nan 8.380 nan 0.000 0.471 122 L N 1.087 122.329 121.223 0.031 0.000 2.584 122 L HA 0.073 4.413 4.340 0.000 0.000 0.272 122 L C 1.427 178.287 176.870 -0.017 0.000 1.195 122 L CA 0.485 55.347 54.840 0.037 0.000 0.920 122 L CB 0.489 42.558 42.059 0.017 0.000 1.173 122 L HN 0.122 nan 8.230 nan 0.000 0.489 123 G N 4.581 113.391 108.800 0.017 0.000 2.747 123 G HA2 0.047 4.007 3.960 0.000 0.000 0.202 123 G HA3 0.047 4.007 3.960 0.000 0.000 0.202 123 G C -0.188 174.448 174.900 -0.440 0.000 1.090 123 G CA -0.215 44.715 45.100 -0.284 0.000 0.779 123 G HN 0.509 nan 8.290 nan 0.000 0.535 124 W N 0.074 121.355 121.300 -0.031 0.000 2.683 124 W HA 0.668 5.328 4.660 0.000 0.000 0.329 124 W C -1.605 174.831 176.519 -0.138 0.000 1.037 124 W CA -0.885 56.429 57.345 -0.052 0.000 1.232 124 W CB 2.129 31.629 29.460 0.066 0.000 1.390 124 W HN -0.101 nan 8.180 nan 0.000 0.465 125 L N 4.372 125.558 121.223 -0.061 0.000 2.457 125 L HA 0.557 4.897 4.340 0.000 0.000 0.266 125 L C -1.888 174.840 176.870 -0.237 0.000 0.979 125 L CA -0.567 54.218 54.840 -0.091 0.000 0.857 125 L CB 0.665 42.675 42.059 -0.081 0.000 1.213 125 L HN 0.143 nan 8.230 nan 0.000 0.418 126 F N 5.997 125.904 119.950 -0.072 0.000 2.402 126 F HA 0.526 5.053 4.527 0.000 0.000 0.355 126 F C 0.334 176.154 175.800 0.033 0.000 1.123 126 F CA -0.411 57.597 58.000 0.015 0.000 1.021 126 F CB 1.456 40.502 39.000 0.078 0.000 1.160 126 F HN 0.293 nan 8.300 nan 0.000 0.451 127 L N 2.932 124.240 121.223 0.143 0.000 3.291 127 L HA 0.278 4.618 4.340 0.000 0.000 0.307 127 L C -0.515 176.419 176.870 0.106 0.000 1.303 127 L CA -0.394 54.508 54.840 0.104 0.000 0.949 127 L CB -0.111 41.976 42.059 0.047 0.000 1.375 127 L HN 0.412 nan 8.230 nan 0.000 0.596 128 D N 1.527 122.015 120.400 0.147 0.000 2.378 128 D HA 0.039 4.679 4.640 0.000 0.000 0.238 128 D C 0.630 176.997 176.300 0.112 0.000 1.180 128 D CA 0.376 54.463 54.000 0.144 0.000 0.895 128 D CB 0.575 41.477 40.800 0.169 0.000 1.192 128 D HN 0.051 nan 8.370 nan 0.000 0.438 129 E N 0.674 120.949 120.200 0.124 0.000 2.246 129 E HA -0.189 4.161 4.350 0.000 0.000 0.211 129 E C -0.510 176.121 176.600 0.051 0.000 1.278 129 E CA 0.625 57.064 56.400 0.066 0.000 0.694 129 E CB -1.129 28.571 29.700 0.000 0.000 1.166 129 E HN 0.449 nan 8.360 nan 0.000 0.370 130 N N -0.052 118.684 118.700 0.060 0.000 3.387 130 N HA 0.365 5.105 4.740 0.000 0.000 0.322 130 N C -0.087 175.447 175.510 0.039 0.000 1.588 130 N CA -0.672 52.401 53.050 0.040 0.000 0.778 130 N CB 0.890 39.397 38.487 0.034 0.000 1.883 130 N HN -0.058 nan 8.380 nan 0.000 0.628 131 K N 1.023 121.439 120.400 0.027 0.000 3.271 131 K HA 0.475 4.795 4.320 0.000 0.000 0.192 131 K C -0.683 175.927 176.600 0.017 0.000 1.108 131 K CA -0.065 56.237 56.287 0.024 0.000 0.902 131 K CB 0.340 32.852 32.500 0.020 0.000 0.889 131 K HN 0.378 nan 8.250 nan 0.000 0.520 132 I N 1.330 121.910 120.570 0.017 0.000 2.352 132 I HA 0.114 4.285 4.170 0.000 0.000 0.290 132 I C 0.914 177.037 176.117 0.009 0.000 1.036 132 I CA 0.026 61.332 61.300 0.009 0.000 1.336 132 I CB 1.008 39.013 38.000 0.007 0.000 1.407 132 I HN 0.200 nan 8.210 nan 0.000 0.497 133 K N 2.265 122.668 120.400 0.005 0.000 2.511 133 K HA 0.085 4.405 4.320 0.000 0.000 0.206 133 K C 0.025 176.626 176.600 0.003 0.000 1.333 133 K CA -0.187 56.103 56.287 0.005 0.000 0.957 133 K CB 0.505 33.009 32.500 0.006 0.000 1.172 133 K HN 0.463 nan 8.250 nan 0.000 0.547 134 D N 2.095 122.495 120.400 0.001 0.000 2.374 134 D HA 0.073 4.713 4.640 0.000 0.000 0.240 134 D C 0.418 176.717 176.300 -0.002 0.000 1.229 134 D CA 0.057 54.057 54.000 -0.001 0.000 0.895 134 D CB 0.621 41.419 40.800 -0.004 0.000 1.046 134 D HN 0.092 nan 8.370 nan 0.000 0.498 135 L N 2.685 123.910 121.223 0.003 0.000 2.611 135 L HA 0.004 4.344 4.340 0.000 0.000 0.229 135 L C 2.207 179.082 176.870 0.008 0.000 1.137 135 L CA -0.073 54.770 54.840 0.005 0.000 0.901 135 L CB -0.229 41.836 42.059 0.010 0.000 1.098 135 L HN 0.286 nan 8.230 nan 0.000 0.456 136 S N -1.078 114.623 115.700 0.001 0.000 2.399 136 S HA -0.158 4.313 4.470 0.000 0.000 0.231 136 S C 1.954 176.526 174.600 -0.046 0.000 1.022 136 S CA 1.296 59.485 58.200 -0.017 0.000 0.983 136 S CB -0.344 62.843 63.200 -0.022 0.000 0.803 136 S HN 0.420 nan 8.310 nan 0.000 0.480 137 S N 2.078 117.758 115.700 -0.034 0.000 2.500 137 S HA 0.173 4.643 4.470 0.000 0.000 0.239 137 S C 1.482 176.057 174.600 -0.041 0.000 0.989 137 S CA 0.871 59.047 58.200 -0.040 0.000 0.951 137 S CB -0.508 62.675 63.200 -0.029 0.000 0.759 137 S HN 0.523 nan 8.310 nan 0.000 0.523 138 L N 1.368 122.571 121.223 -0.034 0.000 2.529 138 L HA 0.111 4.451 4.340 0.000 0.000 0.223 138 L C 2.266 179.116 176.870 -0.033 0.000 1.113 138 L CA 0.294 55.117 54.840 -0.029 0.000 0.861 138 L CB -0.422 41.628 42.059 -0.015 0.000 1.012 138 L HN 0.345 nan 8.230 nan 0.000 0.461 139 K N -0.221 120.136 120.400 -0.072 0.000 2.218 139 K HA -0.199 4.121 4.320 0.000 0.000 0.205 139 K C 0.505 177.041 176.600 -0.106 0.000 1.046 139 K CA 1.743 57.942 56.287 -0.145 0.000 0.933 139 K CB -0.146 32.067 32.500 -0.478 0.000 0.728 139 K HN 0.256 nan 8.250 nan 0.000 0.454 140 D N 0.794 121.143 120.400 -0.085 0.000 2.402 140 D HA 0.116 4.756 4.640 0.000 0.000 0.216 140 D C -0.075 176.201 176.300 -0.041 0.000 1.128 140 D CA 0.037 54.000 54.000 -0.061 0.000 0.833 140 D CB 0.373 41.134 40.800 -0.065 0.000 0.971 140 D HN 0.220 nan 8.370 nan 0.000 0.503 141 L N 1.552 122.753 121.223 -0.037 0.000 2.466 141 L HA 0.167 4.507 4.340 0.000 0.000 0.248 141 L C 1.359 178.205 176.870 -0.041 0.000 1.240 141 L CA -0.238 54.580 54.840 -0.037 0.000 1.180 141 L CB 0.278 42.313 42.059 -0.039 0.000 1.413 141 L HN -0.392 nan 8.230 nan 0.000 0.406 142 K N 0.749 121.127 120.400 -0.036 0.000 2.504 142 K HA -0.031 4.289 4.320 0.000 0.000 0.195 142 K C 1.123 177.691 176.600 -0.053 0.000 1.036 142 K CA 0.717 56.982 56.287 -0.037 0.000 0.984 142 K CB 0.157 32.641 32.500 -0.026 0.000 0.788 142 K HN 0.433 nan 8.250 nan 0.000 0.488 143 K N 0.289 120.651 120.400 -0.064 0.000 2.358 143 K HA 0.111 4.431 4.320 0.000 0.000 0.200 143 K C 0.045 176.557 176.600 -0.146 0.000 1.030 143 K CA -0.366 55.868 56.287 -0.088 0.000 1.097 143 K CB 0.324 32.786 32.500 -0.063 0.000 0.862 143 K HN -0.097 nan 8.250 nan 0.000 0.534 144 L N 2.010 123.152 121.223 -0.135 0.000 2.477 144 L HA -0.025 4.315 4.340 0.000 0.000 0.272 144 L C 0.734 177.466 176.870 -0.230 0.000 1.157 144 L CA 0.777 55.508 54.840 -0.183 0.000 0.889 144 L CB 0.559 42.542 42.059 -0.127 0.000 1.158 144 L HN -0.092 nan 8.230 nan 0.000 0.473 145 K N 1.869 122.050 120.400 -0.365 0.000 2.365 145 K HA 0.242 4.562 4.320 0.000 0.000 0.195 145 K C 0.102 176.526 176.600 -0.293 0.000 1.079 145 K CA 0.236 56.316 56.287 -0.346 0.000 0.979 145 K CB 0.590 32.807 32.500 -0.472 0.000 0.929 145 K HN 0.535 nan 8.250 nan 0.000 0.523 146 S N 0.908 116.398 115.700 -0.350 0.000 2.594 146 S HA 0.570 5.040 4.470 0.000 0.000 0.296 146 S C -1.735 172.706 174.600 -0.266 0.000 1.124 146 S CA -0.735 57.342 58.200 -0.205 0.000 1.011 146 S CB 0.634 63.814 63.200 -0.034 0.000 1.016 146 S HN 0.103 nan 8.310 nan 0.000 0.485 147 L N 4.155 125.247 121.223 -0.218 0.000 2.410 147 L HA 0.821 5.161 4.340 0.000 0.000 0.270 147 L C -0.812 175.951 176.870 -0.179 0.000 0.983 147 L CA 0.092 54.792 54.840 -0.234 0.000 0.822 147 L CB 2.150 44.128 42.059 -0.135 0.000 1.285 147 L HN 0.577 nan 8.230 nan 0.000 0.409 148 S N 4.858 120.404 115.700 -0.256 0.000 2.647 148 S HA 0.705 5.175 4.470 0.000 0.000 0.300 148 S C -0.583 174.022 174.600 0.008 0.000 1.129 148 S CA -0.392 57.767 58.200 -0.069 0.000 1.029 148 S CB 0.641 63.752 63.200 -0.148 0.000 1.007 148 S HN 0.693 nan 8.310 nan 0.000 0.484 149 L N 4.055 125.310 121.223 0.054 0.000 3.186 149 L HA 0.340 4.680 4.340 0.000 0.000 0.317 149 L C -0.007 176.901 176.870 0.064 0.000 1.296 149 L CA -0.198 54.672 54.840 0.050 0.000 0.870 149 L CB 0.631 42.702 42.059 0.019 0.000 1.302 149 L HN 0.572 nan 8.230 nan 0.000 0.590 150 E N -0.071 120.188 120.200 0.098 0.000 2.383 150 E HA 0.138 4.488 4.350 0.000 0.000 0.264 150 E C -0.187 176.498 176.600 0.142 0.000 1.050 150 E CA -0.448 55.997 56.400 0.074 0.000 0.896 150 E CB 0.357 30.126 29.700 0.116 0.000 0.982 150 E HN 0.197 nan 8.360 nan 0.000 0.424 151 H N 1.615 120.705 119.070 0.033 0.000 2.748 151 H HA -0.144 4.412 4.556 0.000 0.000 0.322 151 H C -0.162 175.180 175.328 0.023 0.000 1.208 151 H CA 0.296 56.359 56.048 0.026 0.000 1.151 151 H CB -1.251 28.527 29.762 0.027 0.000 1.505 151 H HN 0.567 nan 8.280 nan 0.000 0.429 152 N N -0.185 118.569 118.700 0.090 0.000 2.170 152 N HA 0.111 4.851 4.740 0.000 0.000 0.222 152 N C 1.375 176.909 175.510 0.041 0.000 1.218 152 N CA 0.729 53.818 53.050 0.064 0.000 0.889 152 N CB 1.125 39.640 38.487 0.046 0.000 1.083 152 N HN 0.650 nan 8.380 nan 0.000 0.520 153 G N 1.929 110.751 108.800 0.036 0.000 2.198 153 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 153 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 153 G C 0.120 175.027 174.900 0.011 0.000 1.025 153 G CA 0.064 45.178 45.100 0.023 0.000 0.769 153 G HN 0.312 nan 8.290 nan 0.000 0.507 154 I N 0.825 121.398 120.570 0.004 0.000 2.575 154 I HA 0.337 4.507 4.170 0.000 0.000 0.285 154 I C 1.555 177.668 176.117 -0.008 0.000 1.085 154 I CA 0.533 61.832 61.300 -0.001 0.000 1.403 154 I CB 1.484 39.482 38.000 -0.003 0.000 1.409 154 I HN 0.290 nan 8.210 nan 0.000 0.557 155 S N 1.803 117.499 115.700 -0.006 0.000 2.818 155 S HA 0.079 4.549 4.470 0.000 0.000 0.251 155 S C 0.141 174.736 174.600 -0.010 0.000 1.083 155 S CA -0.381 57.814 58.200 -0.008 0.000 0.871 155 S CB 0.165 63.364 63.200 -0.003 0.000 0.831 155 S HN 0.669 nan 8.310 nan 0.000 0.470 156 D N 2.042 122.438 120.400 -0.007 0.000 2.373 156 D HA 0.416 5.056 4.640 0.000 0.000 0.227 156 D C 0.508 176.802 176.300 -0.010 0.000 1.091 156 D CA -0.659 53.336 54.000 -0.008 0.000 0.840 156 D CB 0.880 41.678 40.800 -0.004 0.000 1.060 156 D HN 0.511 nan 8.370 nan 0.000 0.502 157 I N 0.454 121.015 120.570 -0.016 0.000 3.927 157 I HA 0.323 4.493 4.170 0.000 0.000 0.332 157 I C 0.599 176.702 176.117 -0.024 0.000 1.485 157 I CA -0.584 60.705 61.300 -0.019 0.000 1.131 157 I CB 0.116 38.100 38.000 -0.027 0.000 1.092 157 I HN 0.076 nan 8.210 nan 0.000 0.410 158 N N 2.585 121.272 118.700 -0.022 0.000 2.443 158 N HA -0.087 4.653 4.740 0.000 0.000 0.184 158 N C 1.830 177.319 175.510 -0.035 0.000 1.037 158 N CA 1.448 54.477 53.050 -0.034 0.000 0.896 158 N CB -0.078 38.393 38.487 -0.028 0.000 0.959 158 N HN 0.669 nan 8.380 nan 0.000 0.442 159 G N 0.295 109.097 108.800 0.004 0.000 2.598 159 G HA2 -0.056 3.905 3.960 0.000 0.000 0.215 159 G HA3 -0.056 3.905 3.960 0.000 0.000 0.215 159 G C 1.439 176.373 174.900 0.057 0.000 1.131 159 G CA -0.070 45.069 45.100 0.066 0.000 0.785 159 G HN 0.254 nan 8.290 nan 0.000 0.539 160 L N 0.412 121.629 121.223 -0.011 0.000 2.552 160 L HA 0.052 4.392 4.340 0.000 0.000 0.227 160 L C 2.642 179.471 176.870 -0.069 0.000 1.146 160 L CA -0.097 54.727 54.840 -0.026 0.000 0.858 160 L CB -0.129 41.907 42.059 -0.039 0.000 0.969 160 L HN 0.159 nan 8.230 nan 0.000 0.451 161 V N -0.128 119.696 119.914 -0.149 0.000 2.568 161 V HA -0.285 3.835 4.120 0.000 0.000 0.253 161 V C 2.268 178.214 176.094 -0.247 0.000 1.072 161 V CA 1.702 63.867 62.300 -0.226 0.000 1.084 161 V CB -0.582 31.051 31.823 -0.317 0.000 0.676 161 V HN 0.531 nan 8.190 nan 0.000 0.469 162 H N -0.194 118.855 119.070 -0.035 0.000 2.556 162 H HA 0.184 4.741 4.556 0.000 0.000 0.268 162 H C 0.696 175.998 175.328 -0.042 0.000 0.996 162 H CA 0.605 56.632 56.048 -0.035 0.000 1.157 162 H CB -0.024 29.719 29.762 -0.033 0.000 1.355 162 H HN 0.395 nan 8.280 nan 0.000 0.597 163 L N 2.503 123.740 121.223 0.024 0.000 2.892 163 L HA 0.184 4.524 4.340 0.000 0.000 0.251 163 L C -1.487 175.360 176.870 -0.039 0.000 1.339 163 L CA -1.198 53.635 54.840 -0.011 0.000 0.900 163 L CB 1.171 43.215 42.059 -0.025 0.000 1.246 163 L HN -0.074 nan 8.230 nan 0.000 0.524 164 P HA -0.212 nan 4.420 nan 0.000 0.222 164 P C 1.110 178.380 177.300 -0.049 0.000 1.147 164 P CA 1.084 64.157 63.100 -0.045 0.000 0.790 164 P CB 0.294 31.971 31.700 -0.039 0.000 0.780 165 Q N -0.482 119.287 119.800 -0.052 0.000 2.451 165 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 165 Q C 0.731 176.684 176.000 -0.079 0.000 0.947 165 Q CA -0.063 55.703 55.803 -0.061 0.000 0.937 165 Q CB -1.031 27.669 28.738 -0.063 0.000 1.025 165 Q HN 0.163 nan 8.270 nan 0.000 0.511 166 L N 2.581 123.754 121.223 -0.083 0.000 2.578 166 L HA -0.074 4.266 4.340 0.000 0.000 0.279 166 L C 1.038 177.853 176.870 -0.091 0.000 1.227 166 L CA 1.032 55.812 54.840 -0.099 0.000 0.900 166 L CB 0.491 42.494 42.059 -0.093 0.000 1.144 166 L HN 0.179 nan 8.230 nan 0.000 0.496 167 E N 0.771 120.912 120.200 -0.098 0.000 2.290 167 E HA 0.109 4.459 4.350 0.000 0.000 0.197 167 E C -0.235 176.329 176.600 -0.060 0.000 0.948 167 E CA 0.514 56.873 56.400 -0.069 0.000 0.895 167 E CB 0.456 30.122 29.700 -0.057 0.000 0.865 167 E HN 0.712 nan 8.360 nan 0.000 0.486 168 S N 0.529 116.186 115.700 -0.072 0.000 2.571 168 S HA 0.616 5.086 4.470 0.000 0.000 0.284 168 S C -1.144 173.350 174.600 -0.176 0.000 1.128 168 S CA -1.005 57.133 58.200 -0.104 0.000 0.970 168 S CB 2.132 65.375 63.200 0.072 0.000 1.039 168 S HN 0.057 nan 8.310 nan 0.000 0.485 169 L N 2.684 123.695 121.223 -0.354 0.000 2.438 169 L HA 0.667 5.007 4.340 0.000 0.000 0.270 169 L C -2.298 174.302 176.870 -0.451 0.000 0.972 169 L CA -0.508 54.167 54.840 -0.275 0.000 0.831 169 L CB 1.355 43.314 42.059 -0.167 0.000 1.273 169 L HN 0.827 nan 8.230 nan 0.000 0.405 170 Y N 6.016 126.292 120.300 -0.039 0.000 2.345 170 Y HA 0.559 5.109 4.550 0.000 0.000 0.331 170 Y C 0.212 176.095 175.900 -0.027 0.000 0.959 170 Y CA -0.593 57.498 58.100 -0.014 0.000 1.204 170 Y CB 1.547 40.013 38.460 0.009 0.000 1.135 170 Y HN 0.478 nan 8.280 nan 0.000 0.477 171 L N 3.076 124.337 121.223 0.064 0.000 3.289 171 L HA 0.386 4.726 4.340 0.000 0.000 0.291 171 L C 1.083 177.944 176.870 -0.015 0.000 1.279 171 L CA -0.378 54.472 54.840 0.016 0.000 1.025 171 L CB 0.506 42.553 42.059 -0.019 0.000 1.413 171 L HN 0.803 nan 8.230 nan 0.000 0.593 172 G N -0.652 108.149 108.800 0.002 0.000 2.554 172 G HA2 0.129 4.090 3.960 0.000 0.000 0.238 172 G HA3 0.129 4.090 3.960 0.000 0.000 0.238 172 G C 0.202 174.982 174.900 -0.201 0.000 1.259 172 G CA 0.017 45.077 45.100 -0.066 0.000 0.843 172 G HN 0.571 nan 8.290 nan 0.000 0.582 173 N N 0.397 118.948 118.700 -0.248 0.000 2.681 173 N HA -0.162 4.578 4.740 0.000 0.000 0.259 173 N C -0.103 175.248 175.510 -0.265 0.000 1.066 173 N CA 1.119 53.940 53.050 -0.382 0.000 0.717 173 N CB -0.761 37.098 38.487 -1.047 0.000 0.885 173 N HN 0.599 nan 8.380 nan 0.000 0.547 174 N N 0.058 118.676 118.700 -0.138 0.000 3.513 174 N HA 0.402 5.143 4.740 0.000 0.000 0.351 174 N C -0.304 175.173 175.510 -0.054 0.000 1.624 174 N CA -0.560 52.445 53.050 -0.075 0.000 0.712 174 N CB 0.769 39.223 38.487 -0.056 0.000 2.106 174 N HN 0.084 nan 8.380 nan 0.000 0.649 175 K N 0.901 121.281 120.400 -0.034 0.000 3.084 175 K HA 0.471 4.791 4.320 0.000 0.000 0.210 175 K C -0.506 176.080 176.600 -0.023 0.000 1.137 175 K CA -0.075 56.198 56.287 -0.024 0.000 1.010 175 K CB 0.310 32.806 32.500 -0.006 0.000 0.806 175 K HN 0.372 nan 8.250 nan 0.000 0.460 176 I N 1.217 121.765 120.570 -0.037 0.000 2.474 176 I HA 0.023 4.193 4.170 0.000 0.000 0.287 176 I C 1.485 177.581 176.117 -0.035 0.000 1.048 176 I CA 0.114 61.394 61.300 -0.034 0.000 1.383 176 I CB 1.370 39.346 38.000 -0.040 0.000 1.412 176 I HN 0.277 nan 8.210 nan 0.000 0.531 177 T N -0.801 113.742 114.554 -0.019 0.000 3.075 177 T HA 0.088 4.438 4.350 0.000 0.000 0.251 177 T C 0.317 175.010 174.700 -0.011 0.000 0.979 177 T CA -0.179 61.916 62.100 -0.008 0.000 1.033 177 T CB 0.129 69.005 68.868 0.013 0.000 1.104 177 T HN 0.455 nan 8.240 nan 0.000 0.473 178 D N 2.015 122.408 120.400 -0.013 0.000 2.317 178 D HA 0.327 4.967 4.640 0.000 0.000 0.234 178 D C 0.607 176.893 176.300 -0.025 0.000 1.112 178 D CA -1.036 52.954 54.000 -0.016 0.000 0.840 178 D CB 0.869 41.660 40.800 -0.014 0.000 1.078 178 D HN 0.621 nan 8.370 nan 0.000 0.486 179 I N 0.617 121.170 120.570 -0.028 0.000 3.856 179 I HA 0.183 4.353 4.170 0.000 0.000 0.330 179 I C 0.974 177.069 176.117 -0.036 0.000 1.546 179 I CA -0.523 60.756 61.300 -0.035 0.000 1.132 179 I CB 0.329 38.305 38.000 -0.040 0.000 1.157 179 I HN 0.044 nan 8.210 nan 0.000 0.440 180 T N 1.160 115.695 114.554 -0.032 0.000 2.685 180 T HA -0.226 4.124 4.350 0.000 0.000 0.268 180 T C 1.942 176.617 174.700 -0.041 0.000 1.034 180 T CA 2.139 64.219 62.100 -0.034 0.000 1.149 180 T CB -0.226 68.624 68.868 -0.030 0.000 0.860 180 T HN 0.412 nan 8.240 nan 0.000 0.449 181 V N 1.365 121.252 119.914 -0.046 0.000 2.568 181 V HA -0.083 4.037 4.120 0.000 0.000 0.253 181 V C 2.087 178.146 176.094 -0.059 0.000 1.072 181 V CA 1.381 63.647 62.300 -0.057 0.000 1.084 181 V CB -0.571 31.215 31.823 -0.061 0.000 0.676 181 V HN 0.534 nan 8.190 nan 0.000 0.469 182 L N 0.739 121.930 121.223 -0.053 0.000 2.353 182 L HA -0.089 4.251 4.340 0.000 0.000 0.220 182 L C 2.570 179.408 176.870 -0.053 0.000 1.133 182 L CA 1.437 56.244 54.840 -0.055 0.000 0.798 182 L CB -0.739 41.287 42.059 -0.055 0.000 0.922 182 L HN 0.599 nan 8.230 nan 0.000 0.445 183 S N -0.679 114.992 115.700 -0.049 0.000 2.474 183 S HA -0.085 4.385 4.470 0.000 0.000 0.235 183 S C 1.951 176.523 174.600 -0.047 0.000 0.997 183 S CA 0.344 58.518 58.200 -0.045 0.000 0.949 183 S CB -0.163 63.014 63.200 -0.040 0.000 0.766 183 S HN 0.378 nan 8.310 nan 0.000 0.517 184 R N 0.269 120.736 120.500 -0.054 0.000 2.240 184 R HA 0.290 4.630 4.340 0.000 0.000 0.203 184 R C -0.066 176.201 176.300 -0.055 0.000 1.011 184 R CA 0.178 56.244 56.100 -0.056 0.000 1.007 184 R CB -0.781 29.477 30.300 -0.070 0.000 0.911 184 R HN 0.374 nan 8.270 nan 0.000 0.468 185 L N 2.347 123.536 121.223 -0.057 0.000 2.583 185 L HA 0.087 4.427 4.340 0.000 0.000 0.239 185 L C 1.384 178.222 176.870 -0.053 0.000 1.347 185 L CA 0.387 55.193 54.840 -0.058 0.000 1.246 185 L CB -0.059 41.961 42.059 -0.065 0.000 1.496 185 L HN 0.101 nan 8.230 nan 0.000 0.413 186 T N -3.808 110.718 114.554 -0.047 0.000 3.098 186 T HA -0.065 4.285 4.350 0.000 0.000 0.266 186 T C 1.533 176.209 174.700 -0.040 0.000 1.145 186 T CA 0.649 62.725 62.100 -0.041 0.000 1.092 186 T CB -0.074 68.773 68.868 -0.035 0.000 0.908 186 T HN 0.163 nan 8.240 nan 0.000 0.526 187 K N 0.619 120.992 120.400 -0.044 0.000 2.393 187 K HA 0.336 4.656 4.320 0.000 0.000 0.193 187 K C 0.641 177.213 176.600 -0.046 0.000 1.026 187 K CA -0.130 56.132 56.287 -0.042 0.000 1.064 187 K CB -0.069 32.404 32.500 -0.046 0.000 0.833 187 K HN 0.461 nan 8.250 nan 0.000 0.521 188 L N 2.637 123.828 121.223 -0.053 0.000 2.513 188 L HA -0.088 4.252 4.340 0.000 0.000 0.272 188 L C 0.947 177.788 176.870 -0.049 0.000 1.187 188 L CA 0.224 55.028 54.840 -0.060 0.000 0.895 188 L CB 0.265 42.280 42.059 -0.074 0.000 1.147 188 L HN 0.213 nan 8.230 nan 0.000 0.483 189 D N -1.243 119.134 120.400 -0.039 0.000 2.479 189 D HA 0.050 4.690 4.640 0.000 0.000 0.216 189 D C 0.004 176.290 176.300 -0.023 0.000 1.110 189 D CA -0.048 53.938 54.000 -0.024 0.000 0.841 189 D CB 0.674 41.474 40.800 -0.001 0.000 1.040 189 D HN 0.335 nan 8.370 nan 0.000 0.505 190 T N 0.583 115.112 114.554 -0.042 0.000 2.937 190 T HA 0.546 4.897 4.350 0.000 0.000 0.297 190 T C -1.706 172.896 174.700 -0.164 0.000 0.991 190 T CA -0.602 61.469 62.100 -0.049 0.000 0.990 190 T CB 1.855 70.737 68.868 0.023 0.000 0.991 190 T HN 0.106 nan 8.240 nan 0.000 0.440 191 L N 2.724 123.870 121.223 -0.128 0.000 2.470 191 L HA 0.796 5.136 4.340 0.000 0.000 0.268 191 L C -0.890 175.962 176.870 -0.030 0.000 0.964 191 L CA -0.190 54.553 54.840 -0.160 0.000 0.839 191 L CB 2.262 44.253 42.059 -0.113 0.000 1.276 191 L HN 0.592 nan 8.230 nan 0.000 0.403 192 S N 5.080 120.731 115.700 -0.082 0.000 2.498 192 S HA 0.698 5.168 4.470 0.000 0.000 0.317 192 S C -0.189 174.423 174.600 0.020 0.000 1.090 192 S CA -0.446 57.809 58.200 0.091 0.000 1.089 192 S CB 0.737 64.016 63.200 0.132 0.000 0.997 192 S HN 0.727 nan 8.310 nan 0.000 0.470 193 L N 4.105 125.340 121.223 0.020 0.000 3.358 193 L HA 0.302 4.642 4.340 0.000 0.000 0.301 193 L C 0.541 177.385 176.870 -0.044 0.000 1.276 193 L CA -0.365 54.459 54.840 -0.026 0.000 1.028 193 L CB 0.314 42.346 42.059 -0.045 0.000 1.421 193 L HN 0.716 nan 8.230 nan 0.000 0.604 194 E N -0.430 119.757 120.200 -0.022 0.000 2.418 194 E HA -0.066 4.284 4.350 0.000 0.000 0.261 194 E C -0.198 176.351 176.600 -0.085 0.000 1.070 194 E CA -0.347 56.016 56.400 -0.061 0.000 0.931 194 E CB 0.448 30.127 29.700 -0.036 0.000 0.954 194 E HN 0.066 nan 8.360 nan 0.000 0.439 195 D N 1.371 121.709 120.400 -0.102 0.000 2.760 195 D HA -0.154 4.486 4.640 0.000 0.000 0.244 195 D C -1.054 175.177 176.300 -0.116 0.000 1.123 195 D CA 0.610 54.550 54.000 -0.099 0.000 0.719 195 D CB -0.920 39.831 40.800 -0.082 0.000 1.045 195 D HN 0.626 nan 8.370 nan 0.000 0.426 196 N N -0.150 118.465 118.700 -0.142 0.000 3.566 196 N HA 0.332 5.072 4.740 0.000 0.000 0.354 196 N C -0.111 175.263 175.510 -0.225 0.000 1.632 196 N CA -0.317 52.649 53.050 -0.140 0.000 0.690 196 N CB 0.500 38.920 38.487 -0.113 0.000 2.273 196 N HN 0.108 nan 8.380 nan 0.000 0.643 197 Q N 0.774 120.453 119.800 -0.202 0.000 2.215 197 Q HA 0.465 4.806 4.340 0.000 0.000 0.337 197 Q C -0.706 175.205 176.000 -0.147 0.000 0.887 197 Q CA -0.071 55.561 55.803 -0.286 0.000 1.134 197 Q CB 0.719 29.438 28.738 -0.031 0.000 1.303 197 Q HN 0.424 nan 8.270 nan 0.000 0.421 198 I N -0.147 120.323 120.570 -0.167 0.000 2.519 198 I HA 0.133 4.303 4.170 0.000 0.000 0.287 198 I C 0.847 176.956 176.117 -0.013 0.000 1.047 198 I CA 0.207 61.468 61.300 -0.065 0.000 1.381 198 I CB 1.616 39.573 38.000 -0.071 0.000 1.417 198 I HN 0.148 nan 8.210 nan 0.000 0.540 199 S N 1.617 117.335 115.700 0.031 0.000 2.830 199 S HA 0.033 4.503 4.470 0.000 0.000 0.249 199 S C 0.029 174.640 174.600 0.018 0.000 1.084 199 S CA -0.064 58.168 58.200 0.054 0.000 0.852 199 S CB 0.215 63.458 63.200 0.071 0.000 0.802 199 S HN 0.765 nan 8.310 nan 0.000 0.481 200 D N 1.992 122.395 120.400 0.006 0.000 2.373 200 D HA 0.298 4.938 4.640 0.000 0.000 0.227 200 D C 0.461 176.751 176.300 -0.016 0.000 1.091 200 D CA -0.437 53.560 54.000 -0.005 0.000 0.840 200 D CB 0.495 41.292 40.800 -0.005 0.000 1.060 200 D HN 0.379 nan 8.370 nan 0.000 0.502 201 I N 1.120 121.678 120.570 -0.020 0.000 3.941 201 I HA 0.156 4.326 4.170 0.000 0.000 0.335 201 I C 0.880 176.980 176.117 -0.028 0.000 1.402 201 I CA -0.443 60.840 61.300 -0.028 0.000 1.112 201 I CB 0.458 38.438 38.000 -0.034 0.000 1.043 201 I HN 0.116 nan 8.210 nan 0.000 0.395 202 V N 2.407 122.307 119.914 -0.023 0.000 2.453 202 V HA -0.128 3.992 4.120 0.000 0.000 0.252 202 V C -0.122 175.956 176.094 -0.026 0.000 1.068 202 V CA 2.101 64.388 62.300 -0.022 0.000 1.070 202 V CB -1.690 30.122 31.823 -0.018 0.000 0.664 202 V HN 0.432 nan 8.190 nan 0.000 0.461 203 P HA -0.081 nan 4.420 nan 0.000 0.228 203 P C 1.435 178.713 177.300 -0.036 0.000 1.151 203 P CA 1.151 64.231 63.100 -0.032 0.000 0.770 203 P CB -0.049 31.631 31.700 -0.034 0.000 0.786 204 L N -2.290 118.911 121.223 -0.037 0.000 2.529 204 L HA 0.167 4.507 4.340 0.000 0.000 0.223 204 L C 2.286 179.133 176.870 -0.038 0.000 1.113 204 L CA 0.369 55.184 54.840 -0.042 0.000 0.861 204 L CB -0.840 41.191 42.059 -0.046 0.000 1.012 204 L HN -0.085 nan 8.230 nan 0.000 0.461 205 A N 1.032 123.832 122.820 -0.033 0.000 1.958 205 A HA -0.193 4.127 4.320 0.000 0.000 0.221 205 A C 2.210 179.777 177.584 -0.028 0.000 1.178 205 A CA 2.067 54.087 52.037 -0.029 0.000 0.642 205 A CB -0.951 18.035 19.000 -0.025 0.000 0.816 205 A HN 0.444 nan 8.150 nan 0.000 0.453 206 G N -1.213 107.569 108.800 -0.030 0.000 3.042 206 G HA2 0.345 4.305 3.960 0.000 0.000 0.212 206 G HA3 0.345 4.305 3.960 0.000 0.000 0.212 206 G C 0.570 175.451 174.900 -0.031 0.000 1.166 206 G CA -0.243 44.840 45.100 -0.028 0.000 0.767 206 G HN 0.400 nan 8.290 nan 0.000 0.546 207 L N 3.012 124.214 121.223 -0.036 0.000 2.437 207 L HA 0.117 4.457 4.340 0.000 0.000 0.243 207 L C 2.192 179.041 176.870 -0.036 0.000 1.346 207 L CA 0.037 54.854 54.840 -0.039 0.000 1.233 207 L CB -0.391 41.640 42.059 -0.046 0.000 1.436 207 L HN 0.219 nan 8.230 nan 0.000 0.416 208 T N -3.108 111.428 114.554 -0.030 0.000 2.897 208 T HA -0.148 4.202 4.350 0.000 0.000 0.271 208 T C 1.665 176.350 174.700 -0.026 0.000 1.084 208 T CA 0.745 62.829 62.100 -0.027 0.000 1.123 208 T CB -0.023 68.832 68.868 -0.022 0.000 0.865 208 T HN 0.240 nan 8.240 nan 0.000 0.496 209 K N 0.823 121.207 120.400 -0.027 0.000 2.432 209 K HA 0.284 4.604 4.320 0.000 0.000 0.196 209 K C 0.854 177.437 176.600 -0.027 0.000 1.038 209 K CA -0.104 56.168 56.287 -0.024 0.000 0.986 209 K CB -0.572 31.914 32.500 -0.023 0.000 0.782 209 K HN 0.492 nan 8.250 nan 0.000 0.485 210 L N 1.858 123.059 121.223 -0.037 0.000 2.601 210 L HA -0.127 4.213 4.340 0.000 0.000 0.277 210 L C 1.465 178.308 176.870 -0.045 0.000 1.219 210 L CA 0.549 55.361 54.840 -0.047 0.000 0.915 210 L CB 0.222 42.244 42.059 -0.060 0.000 1.160 210 L HN 0.192 nan 8.230 nan 0.000 0.494 211 Q N 1.580 121.355 119.800 -0.042 0.000 2.422 211 Q HA 0.199 4.539 4.340 0.000 0.000 0.255 211 Q C -0.303 175.657 176.000 -0.068 0.000 0.864 211 Q CA 0.176 55.957 55.803 -0.036 0.000 0.968 211 Q CB 0.905 29.640 28.738 -0.006 0.000 1.130 211 Q HN 0.628 nan 8.270 nan 0.000 0.556 212 N N 1.078 119.726 118.700 -0.086 0.000 2.448 212 N HA 0.341 5.081 4.740 0.000 0.000 0.279 212 N C -1.784 173.546 175.510 -0.301 0.000 1.025 212 N CA -0.279 52.653 53.050 -0.196 0.000 0.898 212 N CB 2.503 40.977 38.487 -0.022 0.000 1.303 212 N HN -0.018 nan 8.380 nan 0.000 0.495 213 L N 3.187 124.126 121.223 -0.474 0.000 2.372 213 L HA 0.472 4.812 4.340 0.000 0.000 0.274 213 L C -1.751 174.818 176.870 -0.503 0.000 0.988 213 L CA -0.697 53.929 54.840 -0.356 0.000 0.833 213 L CB 0.677 42.616 42.059 -0.199 0.000 1.236 213 L HN 0.359 nan 8.230 nan 0.000 0.410 214 Y N 6.084 126.354 120.300 -0.051 0.000 2.356 214 Y HA 0.499 5.049 4.550 0.000 0.000 0.334 214 Y C 0.490 176.328 175.900 -0.103 0.000 0.958 214 Y CA -0.530 57.534 58.100 -0.060 0.000 1.196 214 Y CB 1.281 39.733 38.460 -0.013 0.000 1.137 214 Y HN 0.487 nan 8.280 nan 0.000 0.485 215 L N 2.104 123.295 121.223 -0.053 0.000 3.184 215 L HA 0.175 4.516 4.340 0.000 0.000 0.283 215 L C 0.677 177.433 176.870 -0.191 0.000 1.218 215 L CA -0.261 54.517 54.840 -0.103 0.000 1.028 215 L CB 0.331 42.331 42.059 -0.100 0.000 1.400 215 L HN 0.593 nan 8.230 nan 0.000 0.591 216 S N 0.272 115.778 115.700 -0.324 0.000 2.572 216 S HA 0.098 4.569 4.470 0.000 0.000 0.267 216 S C 0.518 174.942 174.600 -0.294 0.000 1.361 216 S CA -0.239 57.632 58.200 -0.549 0.000 1.009 216 S CB 0.337 62.773 63.200 -1.274 0.000 0.888 216 S HN 0.360 nan 8.310 nan 0.000 0.553 217 K N 1.133 121.401 120.400 -0.220 0.000 3.653 217 K HA -0.167 4.154 4.320 0.000 0.000 0.275 217 K C -0.359 176.151 176.600 -0.150 0.000 0.962 217 K CA 0.624 56.847 56.287 -0.106 0.000 0.773 217 K CB -1.820 30.645 32.500 -0.059 0.000 1.463 217 K HN 0.668 nan 8.250 nan 0.000 0.450 218 N N -0.637 117.964 118.700 -0.164 0.000 3.550 218 N HA 0.322 5.063 4.740 0.000 0.000 0.345 218 N C -0.523 174.854 175.510 -0.221 0.000 1.647 218 N CA -0.706 52.168 53.050 -0.292 0.000 0.737 218 N CB 0.795 39.162 38.487 -0.199 0.000 2.178 218 N HN 0.339 nan 8.380 nan 0.000 0.638 219 H N 0.074 119.130 119.070 -0.023 0.000 2.591 219 H HA 0.469 5.025 4.556 0.000 0.000 0.241 219 H C -0.536 174.782 175.328 -0.017 0.000 1.292 219 H CA -0.136 55.903 56.048 -0.015 0.000 1.022 219 H CB 0.445 30.200 29.762 -0.011 0.000 1.875 219 H HN 0.198 nan 8.280 nan 0.000 0.570 220 I N 0.753 121.361 120.570 0.063 0.000 2.342 220 I HA 0.128 4.298 4.170 0.000 0.000 0.291 220 I C 0.438 176.570 176.117 0.025 0.000 1.010 220 I CA 0.078 61.394 61.300 0.027 0.000 1.308 220 I CB 1.809 39.803 38.000 -0.010 0.000 1.400 220 I HN 0.314 nan 8.210 nan 0.000 0.488 221 S N 2.237 117.949 115.700 0.021 0.000 2.807 221 S HA 0.042 4.512 4.470 0.000 0.000 0.247 221 S C 0.381 174.986 174.600 0.007 0.000 1.078 221 S CA -0.073 58.137 58.200 0.015 0.000 0.867 221 S CB 0.247 63.456 63.200 0.015 0.000 0.797 221 S HN 0.675 nan 8.310 nan 0.000 0.515 222 D N 1.644 122.046 120.400 0.004 0.000 2.316 222 D HA 0.244 4.884 4.640 0.000 0.000 0.245 222 D C -0.045 176.251 176.300 -0.006 0.000 1.171 222 D CA 0.023 54.023 54.000 -0.001 0.000 0.856 222 D CB 0.776 41.574 40.800 -0.002 0.000 1.090 222 D HN 0.191 nan 8.370 nan 0.000 0.476 223 L N 3.887 125.106 121.223 -0.007 0.000 2.769 223 L HA 0.168 4.508 4.340 0.000 0.000 0.240 223 L C 1.995 178.857 176.870 -0.014 0.000 1.163 223 L CA -0.332 54.501 54.840 -0.012 0.000 0.962 223 L CB 0.101 42.154 42.059 -0.011 0.000 1.258 223 L HN 0.198 nan 8.230 nan 0.000 0.513 224 R N 2.134 122.628 120.500 -0.012 0.000 2.127 224 R HA -0.132 4.208 4.340 0.000 0.000 0.238 224 R C 2.094 178.384 176.300 -0.016 0.000 1.134 224 R CA 1.735 57.828 56.100 -0.012 0.000 0.975 224 R CB -0.410 29.884 30.300 -0.010 0.000 0.865 224 R HN 0.312 nan 8.270 nan 0.000 0.447 225 A N 0.188 122.997 122.820 -0.018 0.000 2.125 225 A HA -0.047 4.273 4.320 0.000 0.000 0.219 225 A C 1.923 179.492 177.584 -0.026 0.000 1.156 225 A CA 1.231 53.255 52.037 -0.022 0.000 0.671 225 A CB -0.479 18.506 19.000 -0.025 0.000 0.794 225 A HN 0.386 nan 8.150 nan 0.000 0.459 226 L N -1.501 119.707 121.223 -0.026 0.000 2.509 226 L HA 0.039 4.379 4.340 0.000 0.000 0.222 226 L C 2.804 179.660 176.870 -0.024 0.000 1.123 226 L CA 0.445 55.268 54.840 -0.029 0.000 0.856 226 L CB -0.514 41.527 42.059 -0.030 0.000 0.985 226 L HN 0.387 nan 8.230 nan 0.000 0.456 227 A N 1.100 123.908 122.820 -0.019 0.000 1.892 227 A HA -0.176 4.145 4.320 0.000 0.000 0.218 227 A C 2.252 179.826 177.584 -0.017 0.000 1.188 227 A CA 2.021 54.048 52.037 -0.016 0.000 0.631 227 A CB -1.090 17.902 19.000 -0.013 0.000 0.822 227 A HN 0.424 nan 8.150 nan 0.000 0.447 228 G N -1.037 107.752 108.800 -0.018 0.000 2.920 228 G HA2 0.316 4.276 3.960 0.000 0.000 0.208 228 G HA3 0.316 4.276 3.960 0.000 0.000 0.208 228 G C 0.510 175.398 174.900 -0.021 0.000 1.159 228 G CA -0.254 44.835 45.100 -0.018 0.000 0.784 228 G HN 0.404 nan 8.290 nan 0.000 0.535 229 L N 1.236 122.445 121.223 -0.024 0.000 2.395 229 L HA 0.188 4.528 4.340 0.000 0.000 0.268 229 L C 1.217 178.072 176.870 -0.025 0.000 1.223 229 L CA -0.276 54.547 54.840 -0.028 0.000 1.093 229 L CB 0.415 42.452 42.059 -0.036 0.000 1.349 229 L HN 0.157 nan 8.230 nan 0.000 0.427 230 K N 1.058 121.446 120.400 -0.020 0.000 2.280 230 K HA -0.113 4.208 4.320 0.000 0.000 0.202 230 K C 0.714 177.305 176.600 -0.016 0.000 1.047 230 K CA 1.210 57.488 56.287 -0.016 0.000 0.942 230 K CB -0.010 32.483 32.500 -0.013 0.000 0.739 230 K HN 0.565 nan 8.250 nan 0.000 0.457 231 N N 0.255 118.944 118.700 -0.019 0.000 2.203 231 N HA 0.124 4.864 4.740 0.000 0.000 0.207 231 N C -0.549 174.947 175.510 -0.023 0.000 1.130 231 N CA -0.157 52.883 53.050 -0.017 0.000 0.861 231 N CB 0.415 38.893 38.487 -0.014 0.000 1.005 231 N HN -0.026 nan 8.380 nan 0.000 0.507 232 L N 0.981 122.185 121.223 -0.032 0.000 2.513 232 L HA 0.003 4.343 4.340 0.000 0.000 0.272 232 L C 0.436 177.285 176.870 -0.036 0.000 1.187 232 L CA 0.449 55.262 54.840 -0.045 0.000 0.895 232 L CB 0.649 42.675 42.059 -0.055 0.000 1.147 232 L HN 0.236 nan 8.230 nan 0.000 0.483 233 D N 1.704 122.080 120.400 -0.039 0.000 2.597 233 D HA 0.114 4.754 4.640 0.000 0.000 0.261 233 D C -0.042 176.238 176.300 -0.033 0.000 1.023 233 D CA 0.679 54.666 54.000 -0.022 0.000 0.927 233 D CB 0.882 41.680 40.800 -0.004 0.000 1.168 233 D HN 0.182 nan 8.370 nan 0.000 0.491 234 V N 2.183 122.053 119.914 -0.072 0.000 2.448 234 V HA 0.465 4.585 4.120 0.000 0.000 0.295 234 V C -0.839 175.124 176.094 -0.218 0.000 1.025 234 V CA -0.742 61.490 62.300 -0.113 0.000 0.859 234 V CB 2.287 34.040 31.823 -0.115 0.000 0.988 234 V HN 0.011 nan 8.190 nan 0.000 0.431 235 L N 4.880 126.008 121.223 -0.159 0.000 2.476 235 L HA 0.625 4.965 4.340 0.000 0.000 0.269 235 L C -0.747 176.072 176.870 -0.085 0.000 0.965 235 L CA 0.042 54.783 54.840 -0.166 0.000 0.845 235 L CB 2.136 44.138 42.059 -0.096 0.000 1.259 235 L HN 0.702 nan 8.230 nan 0.000 0.403 236 E N 5.999 126.134 120.200 -0.109 0.000 2.165 236 E HA 0.447 4.797 4.350 0.000 0.000 0.266 236 E C -0.364 176.148 176.600 -0.147 0.000 0.889 236 E CA -0.350 56.035 56.400 -0.024 0.000 0.756 236 E CB 2.195 31.937 29.700 0.071 0.000 1.131 236 E HN 0.679 nan 8.360 nan 0.000 0.411 237 L N 2.954 124.110 121.223 -0.112 0.000 3.259 237 L HA 0.208 4.548 4.340 0.000 0.000 0.292 237 L C 0.125 176.928 176.870 -0.111 0.000 1.219 237 L CA -0.395 54.367 54.840 -0.129 0.000 1.035 237 L CB 0.252 42.287 42.059 -0.040 0.000 1.424 237 L HN 0.473 nan 8.230 nan 0.000 0.603 238 F N -1.085 118.882 119.950 0.028 0.000 2.485 238 F HA 0.329 4.857 4.527 0.000 0.000 0.327 238 F C 1.319 177.137 175.800 0.030 0.000 1.203 238 F CA -0.502 57.515 58.000 0.028 0.000 1.295 238 F CB -0.090 38.929 39.000 0.032 0.000 1.191 238 F HN -0.004 nan 8.300 nan 0.000 0.588 239 S N 0.358 116.238 115.700 0.300 0.000 3.706 239 S HA -0.189 4.281 4.470 0.000 0.000 0.363 239 S C -0.400 174.244 174.600 0.073 0.000 0.999 239 S CA 0.336 58.653 58.200 0.194 0.000 1.143 239 S CB -1.609 61.760 63.200 0.281 0.000 0.902 239 S HN 0.720 nan 8.310 nan 0.000 0.476 240 Q N 0.912 120.748 119.800 0.061 0.000 2.259 240 Q HA 0.537 4.877 4.340 0.000 0.000 0.249 240 Q C 0.244 176.299 176.000 0.093 0.000 0.914 240 Q CA -0.226 55.609 55.803 0.052 0.000 0.904 240 Q CB 1.195 29.956 28.738 0.038 0.000 1.213 240 Q HN 0.481 nan 8.270 nan 0.000 0.428 241 E N 1.239 121.533 120.200 0.158 0.000 2.149 241 E HA 0.343 4.693 4.350 0.000 0.000 0.255 241 E C -1.334 175.328 176.600 0.103 0.000 0.888 241 E CA -0.239 56.250 56.400 0.147 0.000 0.742 241 E CB 0.210 30.023 29.700 0.188 0.000 1.164 241 E HN 0.586 nan 8.360 nan 0.000 0.422 242 C N 0.000 119.322 119.300 0.037 0.000 2.653 242 C HA 0.000 4.460 4.460 0.000 0.000 0.325 242 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 242 C CB 0.000 27.751 27.740 0.018 0.000 2.134 242 C HN 0.000 nan 8.230 nan 0.000 0.568