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 3gxg_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXNIESIEN LQGIRALQQQ APQLLSSGLP DATA SEQUENCE NEQQFSLLKQ AGVDVVINLX PDSSKDAHPD EGKLVTQAGX DYVYIPVDWQ DATA SEQUENCE NPKVEDVEAF FAAXDQHKGK DVLVHCLANY RASAFAYLYQ LKQGQNPNXA DATA SEQUENCE QTXTPWNDEL AIYPKWQALL TEVSAKYGH 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.896 174.900 -0.007 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 24 I N 1.338 121.902 120.570 -0.009 0.000 2.598 24 I HA 0.060 4.231 4.170 0.001 0.000 0.284 24 I C 0.875 176.985 176.117 -0.012 0.000 1.140 24 I CA 0.513 61.807 61.300 -0.010 0.000 1.420 24 I CB -0.190 37.804 38.000 -0.011 0.000 1.387 24 I HN 0.395 nan 8.210 nan 0.000 0.553 25 E N 4.467 124.659 120.200 -0.013 0.000 2.166 25 E HA 0.318 4.668 4.350 0.001 0.000 0.275 25 E C 0.087 176.677 176.600 -0.017 0.000 0.941 25 E CA -0.597 55.794 56.400 -0.014 0.000 0.784 25 E CB 1.324 31.016 29.700 -0.013 0.000 1.115 25 E HN 0.672 nan 8.360 nan 0.000 0.399 26 S N 3.262 118.951 115.700 -0.018 0.000 3.608 26 S HA -0.232 4.239 4.470 0.001 0.000 0.382 26 S C 0.936 175.522 174.600 -0.022 0.000 0.945 26 S CA 0.650 58.837 58.200 -0.022 0.000 1.256 26 S CB -1.858 61.328 63.200 -0.023 0.000 0.913 26 S HN 0.793 nan 8.310 nan 0.000 0.518 27 I N 1.478 122.035 120.570 -0.021 0.000 2.530 27 I HA -0.264 3.906 4.170 0.001 0.000 0.257 27 I C 2.478 178.580 176.117 -0.024 0.000 1.179 27 I CA 2.021 63.308 61.300 -0.021 0.000 1.440 27 I CB -0.069 37.920 38.000 -0.018 0.000 1.087 27 I HN 0.702 nan 8.210 nan 0.000 0.440 28 E N 0.496 120.680 120.200 -0.028 0.000 2.209 28 E HA -0.277 4.073 4.350 0.001 0.000 0.196 28 E C 1.183 177.761 176.600 -0.036 0.000 0.993 28 E CA 1.255 57.635 56.400 -0.033 0.000 0.819 28 E CB -0.841 28.837 29.700 -0.037 0.000 0.745 28 E HN 0.552 nan 8.360 nan 0.000 0.477 29 N N 0.752 119.432 118.700 -0.033 0.000 2.520 29 N HA -0.021 4.720 4.740 0.001 0.000 0.185 29 N C 1.530 177.021 175.510 -0.032 0.000 1.068 29 N CA 0.633 53.663 53.050 -0.034 0.000 0.911 29 N CB -0.013 38.456 38.487 -0.029 0.000 0.961 29 N HN 0.337 nan 8.380 nan 0.000 0.446 30 L N -0.072 121.134 121.223 -0.028 0.000 2.640 30 L HA 0.180 4.521 4.340 0.001 0.000 0.230 30 L C 0.744 177.598 176.870 -0.027 0.000 1.123 30 L CA 0.210 55.034 54.840 -0.026 0.000 0.900 30 L CB 0.195 42.242 42.059 -0.021 0.000 1.146 30 L HN -0.045 nan 8.230 nan 0.000 0.484 31 Q N 0.204 119.985 119.800 -0.032 0.000 2.157 31 Q HA 0.343 4.684 4.340 0.001 0.000 0.229 31 Q C 0.866 176.843 176.000 -0.038 0.000 0.827 31 Q CA 0.225 56.009 55.803 -0.032 0.000 1.055 31 Q CB 1.387 30.107 28.738 -0.030 0.000 1.157 31 Q HN 0.411 nan 8.270 nan 0.000 0.482 32 G N 1.602 110.375 108.800 -0.044 0.000 2.584 32 G HA2 -0.283 3.678 3.960 0.001 0.000 0.229 32 G HA3 -0.283 3.678 3.960 0.001 0.000 0.229 32 G C -0.254 174.604 174.900 -0.071 0.000 1.320 32 G CA -0.805 44.262 45.100 -0.054 0.000 0.891 32 G HN 0.257 nan 8.290 nan 0.000 0.573 33 I N 1.598 122.118 120.570 -0.082 0.000 2.598 33 I HA 0.126 4.297 4.170 0.001 0.000 0.284 33 I C 1.584 177.648 176.117 -0.087 0.000 1.140 33 I CA -0.151 61.084 61.300 -0.107 0.000 1.420 33 I CB 0.596 38.523 38.000 -0.121 0.000 1.387 33 I HN 0.580 nan 8.210 nan 0.000 0.553 34 R N 6.206 126.649 120.500 -0.095 0.000 2.494 34 R HA 0.028 4.368 4.340 0.001 0.000 0.291 34 R C 0.886 177.142 176.300 -0.074 0.000 0.953 34 R CA 0.847 56.898 56.100 -0.081 0.000 1.098 34 R CB 0.176 30.424 30.300 -0.086 0.000 0.911 34 R HN 0.941 nan 8.270 nan 0.000 0.407 35 A N 3.448 126.225 122.820 -0.071 0.000 2.799 35 A HA -0.212 4.108 4.320 0.001 0.000 0.287 35 A C 0.044 177.595 177.584 -0.054 0.000 1.484 35 A CA 0.751 52.741 52.037 -0.077 0.000 0.813 35 A CB -1.671 17.263 19.000 -0.109 0.000 1.009 35 A HN 0.660 nan 8.150 nan 0.000 0.545 36 L N -0.095 121.103 121.223 -0.043 0.000 2.410 36 L HA 0.521 4.861 4.340 0.001 0.000 0.273 36 L C 0.340 177.205 176.870 -0.008 0.000 1.144 36 L CA 1.268 56.094 54.840 -0.023 0.000 0.863 36 L CB 0.827 42.869 42.059 -0.027 0.000 1.140 36 L HN 0.502 nan 8.230 nan 0.000 0.463 37 Q N 4.076 123.884 119.800 0.013 0.000 2.269 37 Q HA 0.248 4.588 4.340 0.001 0.000 0.263 37 Q C -1.207 174.822 176.000 0.049 0.000 0.983 37 Q CA -0.598 55.221 55.803 0.027 0.000 0.777 37 Q CB 1.360 30.115 28.738 0.029 0.000 1.273 37 Q HN 0.752 nan 8.270 nan 0.000 0.440 38 Q N 2.218 122.045 119.800 0.046 0.000 2.311 38 Q HA 0.020 4.360 4.340 0.001 0.000 0.272 38 Q C 0.144 176.188 176.000 0.074 0.000 1.012 38 Q CA 0.543 56.380 55.803 0.058 0.000 0.891 38 Q CB 0.831 29.597 28.738 0.047 0.000 1.201 38 Q HN 0.651 nan 8.270 nan 0.000 0.391 39 Q N 1.591 121.447 119.800 0.094 0.000 2.316 39 Q HA 0.349 4.690 4.340 0.001 0.000 0.235 39 Q C -0.590 175.472 176.000 0.105 0.000 0.863 39 Q CA 0.621 56.492 55.803 0.113 0.000 0.939 39 Q CB 1.536 30.366 28.738 0.154 0.000 1.108 39 Q HN 0.623 nan 8.270 nan 0.000 0.522 40 A N 0.136 123.012 122.820 0.093 0.000 2.566 40 A HA 0.480 4.800 4.320 0.001 0.000 0.290 40 A C -2.405 175.220 177.584 0.068 0.000 1.071 40 A CA -0.862 51.223 52.037 0.080 0.000 0.658 40 A CB 0.293 19.351 19.000 0.097 0.000 1.285 40 A HN -0.210 nan 8.150 nan 0.000 0.427 41 P HA -0.122 nan 4.420 nan 0.000 0.217 41 P C 0.692 178.024 177.300 0.052 0.000 1.148 41 P CA 1.540 64.669 63.100 0.047 0.000 0.828 41 P CB 0.281 32.005 31.700 0.039 0.000 0.783 42 Q N -1.769 118.068 119.800 0.062 0.000 2.159 42 Q HA 0.264 4.605 4.340 0.001 0.000 0.217 42 Q C -0.457 175.587 176.000 0.073 0.000 0.818 42 Q CA -0.298 55.542 55.803 0.062 0.000 1.008 42 Q CB 0.581 29.354 28.738 0.059 0.000 1.148 42 Q HN 0.128 nan 8.270 nan 0.000 0.491 43 L N 1.120 122.395 121.223 0.087 0.000 2.404 43 L HA 0.446 4.787 4.340 0.001 0.000 0.272 43 L C -1.550 175.383 176.870 0.105 0.000 0.980 43 L CA -0.459 54.444 54.840 0.105 0.000 0.836 43 L CB 1.351 43.495 42.059 0.141 0.000 1.238 43 L HN -0.022 nan 8.230 nan 0.000 0.408 44 L N 3.652 124.936 121.223 0.103 0.000 2.334 44 L HA 0.745 5.086 4.340 0.001 0.000 0.275 44 L C 0.074 177.015 176.870 0.119 0.000 1.036 44 L CA -0.544 54.353 54.840 0.096 0.000 0.807 44 L CB 2.017 44.123 42.059 0.078 0.000 1.231 44 L HN 0.763 nan 8.230 nan 0.000 0.438 45 S N 0.868 116.632 115.700 0.107 0.000 2.566 45 S HA 0.911 5.381 4.470 0.001 0.000 0.298 45 S C -0.539 174.106 174.600 0.076 0.000 1.083 45 S CA -0.511 57.754 58.200 0.109 0.000 0.978 45 S CB 2.129 65.399 63.200 0.116 0.000 1.073 45 S HN 0.746 nan 8.310 nan 0.000 0.491 46 S N 1.015 116.765 115.700 0.083 0.000 2.661 46 S HA 0.816 5.286 4.470 0.001 0.000 0.268 46 S C 0.220 174.850 174.600 0.050 0.000 1.162 46 S CA -0.549 57.674 58.200 0.039 0.000 0.817 46 S CB 0.541 63.746 63.200 0.007 0.000 1.141 46 S HN 1.363 nan 8.310 nan 0.000 0.477 47 G N -0.284 108.511 108.800 -0.008 0.000 2.504 47 G HA2 0.501 4.462 3.960 0.001 0.000 0.257 47 G HA3 0.501 4.462 3.960 0.001 0.000 0.257 47 G C -0.646 174.241 174.900 -0.021 0.000 1.451 47 G CA -0.683 44.416 45.100 -0.002 0.000 1.059 47 G HN 0.932 nan 8.290 nan 0.000 0.550 48 L N 1.765 122.959 121.223 -0.049 0.000 2.315 48 L HA 0.416 4.756 4.340 0.001 0.000 0.283 48 L C -1.989 174.739 176.870 -0.238 0.000 1.089 48 L CA -1.807 52.956 54.840 -0.127 0.000 0.833 48 L CB 0.669 42.686 42.059 -0.071 0.000 1.170 48 L HN 0.125 nan 8.230 nan 0.000 0.442 49 P HA 0.259 nan 4.420 nan 0.000 0.275 49 P C -1.238 175.837 177.300 -0.374 0.000 1.228 49 P CA -0.388 62.377 63.100 -0.560 0.000 0.786 49 P CB 0.548 31.594 31.700 -1.090 0.000 0.927 50 N N -0.016 118.520 118.700 -0.273 0.000 2.448 50 N HA 0.072 4.813 4.740 0.001 0.000 0.274 50 N C 1.039 176.464 175.510 -0.142 0.000 1.239 50 N CA -0.470 52.554 53.050 -0.045 0.000 0.982 50 N CB -0.024 38.460 38.487 -0.005 0.000 1.199 50 N HN 0.467 nan 8.380 nan 0.000 0.576 51 E N -1.051 119.150 120.200 0.001 0.000 2.058 51 E HA -0.333 4.017 4.350 0.001 0.000 0.194 51 E C 1.454 178.086 176.600 0.053 0.000 0.997 51 E CA 1.175 57.620 56.400 0.076 0.000 0.801 51 E CB -0.052 29.652 29.700 0.006 0.000 0.746 51 E HN 0.662 nan 8.360 nan 0.000 0.450 52 Q N 0.359 120.151 119.800 -0.013 0.000 2.135 52 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 52 Q C 2.030 178.001 176.000 -0.049 0.000 0.981 52 Q CA 1.819 57.610 55.803 -0.021 0.000 0.856 52 Q CB -0.043 28.677 28.738 -0.030 0.000 0.902 52 Q HN 0.479 nan 8.270 nan 0.000 0.425 53 Q N -0.883 118.834 119.800 -0.139 0.000 2.224 53 Q HA -0.111 4.229 4.340 0.001 0.000 0.203 53 Q C 1.793 177.661 176.000 -0.220 0.000 0.970 53 Q CA 1.118 56.793 55.803 -0.213 0.000 0.865 53 Q CB -0.050 28.498 28.738 -0.317 0.000 0.922 53 Q HN 0.326 nan 8.270 nan 0.000 0.445 54 F N -0.025 119.893 119.950 -0.054 0.000 2.234 54 F HA -0.149 4.379 4.527 0.001 0.000 0.299 54 F C 2.427 178.208 175.800 -0.032 0.000 1.087 54 F CA 0.930 58.901 58.000 -0.048 0.000 1.340 54 F CB -0.344 38.612 39.000 -0.074 0.000 1.031 54 F HN -0.071 nan 8.300 nan 0.000 0.500 55 S N 0.311 116.086 115.700 0.125 0.000 2.383 55 S HA -0.119 4.352 4.470 0.001 0.000 0.227 55 S C 2.183 176.806 174.600 0.038 0.000 1.026 55 S CA 0.949 59.188 58.200 0.065 0.000 0.981 55 S CB -0.490 62.732 63.200 0.037 0.000 0.818 55 S HN 0.277 nan 8.310 nan 0.000 0.472 56 L N 0.918 122.149 121.223 0.012 0.000 2.046 56 L HA -0.095 4.246 4.340 0.001 0.000 0.208 56 L C 2.225 179.101 176.870 0.010 0.000 1.077 56 L CA 0.964 55.803 54.840 -0.002 0.000 0.747 56 L CB -0.631 41.410 42.059 -0.029 0.000 0.896 56 L HN 0.273 nan 8.230 nan 0.000 0.432 57 L N -0.040 121.194 121.223 0.019 0.000 2.042 57 L HA -0.240 4.100 4.340 0.001 0.000 0.210 57 L C 2.713 179.619 176.870 0.060 0.000 1.076 57 L CA 1.243 56.109 54.840 0.043 0.000 0.749 57 L CB -0.424 41.683 42.059 0.079 0.000 0.893 57 L HN 0.191 nan 8.230 nan 0.000 0.432 58 K N 0.341 120.784 120.400 0.071 0.000 2.026 58 K HA -0.217 4.103 4.320 0.001 0.000 0.208 58 K C 2.083 178.707 176.600 0.041 0.000 1.048 58 K CA 1.624 57.946 56.287 0.060 0.000 0.929 58 K CB -0.163 32.371 32.500 0.057 0.000 0.713 58 K HN 0.280 nan 8.250 nan 0.000 0.439 59 Q N -0.722 119.097 119.800 0.033 0.000 2.170 59 Q HA -0.008 4.333 4.340 0.001 0.000 0.203 59 Q C 1.776 177.789 176.000 0.022 0.000 0.976 59 Q CA 1.350 57.167 55.803 0.023 0.000 0.858 59 Q CB -0.121 28.627 28.738 0.016 0.000 0.907 59 Q HN 0.444 nan 8.270 nan 0.000 0.433 60 A N -0.149 122.685 122.820 0.023 0.000 2.235 60 A HA 0.268 4.589 4.320 0.001 0.000 0.208 60 A C 1.486 179.088 177.584 0.029 0.000 1.172 60 A CA 0.851 52.902 52.037 0.023 0.000 0.786 60 A CB -0.308 18.704 19.000 0.020 0.000 0.804 60 A HN 0.464 nan 8.150 nan 0.000 0.479 61 G N -1.899 106.921 108.800 0.034 0.000 2.176 61 G HA2 -0.185 3.776 3.960 0.001 0.000 0.232 61 G HA3 -0.185 3.776 3.960 0.001 0.000 0.232 61 G C 0.162 175.089 174.900 0.045 0.000 0.986 61 G CA -0.045 45.077 45.100 0.037 0.000 0.643 61 G HN 0.734 nan 8.290 nan 0.000 0.522 62 V N 1.639 121.585 119.914 0.053 0.000 2.529 62 V HA 0.216 4.337 4.120 0.001 0.000 0.292 62 V C 1.121 177.254 176.094 0.065 0.000 1.028 62 V CA 0.887 63.226 62.300 0.065 0.000 1.074 62 V CB 1.258 33.131 31.823 0.083 0.000 0.958 62 V HN 0.309 nan 8.190 nan 0.000 0.481 63 D N 2.625 123.060 120.400 0.060 0.000 2.338 63 D HA 0.141 4.781 4.640 0.001 0.000 0.208 63 D C 0.219 176.549 176.300 0.050 0.000 0.997 63 D CA 0.807 54.842 54.000 0.059 0.000 0.880 63 D CB 1.374 42.213 40.800 0.066 0.000 0.980 63 D HN 0.362 nan 8.370 nan 0.000 0.509 64 V N 0.991 120.921 119.914 0.026 0.000 2.851 64 V HA 0.335 4.456 4.120 0.001 0.000 0.307 64 V C -1.536 174.580 176.094 0.038 0.000 1.129 64 V CA -0.679 61.604 62.300 -0.029 0.000 0.932 64 V CB 2.475 34.141 31.823 -0.262 0.000 1.024 64 V HN -0.245 nan 8.190 nan 0.000 0.426 65 V N 7.738 127.714 119.914 0.104 0.000 2.384 65 V HA 0.552 4.673 4.120 0.001 0.000 0.287 65 V C -0.142 176.041 176.094 0.149 0.000 1.020 65 V CA -0.388 62.045 62.300 0.221 0.000 0.850 65 V CB 1.575 33.622 31.823 0.374 0.000 0.987 65 V HN 0.698 nan 8.190 nan 0.000 0.436 66 I N 4.634 125.285 120.570 0.134 0.000 2.330 66 I HA 0.385 4.556 4.170 0.001 0.000 0.289 66 I C -0.230 175.887 176.117 -0.001 0.000 1.001 66 I CA -0.347 60.983 61.300 0.051 0.000 1.193 66 I CB 1.467 39.565 38.000 0.164 0.000 1.345 66 I HN 0.548 nan 8.210 nan 0.000 0.461 67 N N 8.082 126.726 118.700 -0.093 0.000 2.444 67 N HA 0.511 5.252 4.740 0.001 0.000 0.262 67 N C -0.995 174.412 175.510 -0.172 0.000 0.974 67 N CA -0.280 52.631 53.050 -0.231 0.000 0.933 67 N CB 0.996 39.560 38.487 0.129 0.000 1.137 67 N HN 0.479 nan 8.380 nan 0.000 0.498 71 D N -0.129 120.448 120.400 0.296 0.000 2.221 71 D HA -0.134 4.506 4.640 0.001 0.000 0.204 71 D C 1.481 177.833 176.300 0.087 0.000 0.982 71 D CA 1.862 55.934 54.000 0.120 0.000 0.857 71 D CB -0.099 40.716 40.800 0.025 0.000 0.934 71 D HN 0.466 nan 8.370 nan 0.000 0.475 72 S N -0.363 115.397 115.700 0.101 0.000 2.515 72 S HA -0.061 4.410 4.470 0.001 0.000 0.231 72 S C 1.189 175.817 174.600 0.047 0.000 0.987 72 S CA -0.021 58.219 58.200 0.066 0.000 0.936 72 S CB -0.124 63.118 63.200 0.070 0.000 0.766 72 S HN 0.085 nan 8.310 nan 0.000 0.528 73 S N 2.317 118.045 115.700 0.048 0.000 2.560 73 S HA 0.085 4.555 4.470 0.001 0.000 0.284 73 S C 1.400 176.001 174.600 0.000 0.000 1.327 73 S CA -0.361 57.850 58.200 0.018 0.000 1.055 73 S CB 0.576 63.782 63.200 0.009 0.000 0.868 73 S HN 0.628 nan 8.310 nan 0.000 0.506 74 K N 2.876 123.268 120.400 -0.014 0.000 2.209 74 K HA -0.096 4.225 4.320 0.001 0.000 0.204 74 K C 0.384 176.962 176.600 -0.036 0.000 1.048 74 K CA 1.517 57.792 56.287 -0.021 0.000 0.940 74 K CB -0.206 32.280 32.500 -0.024 0.000 0.729 74 K HN 0.596 nan 8.250 nan 0.000 0.451 75 D N 1.388 121.757 120.400 -0.053 0.000 2.349 75 D HA 0.078 4.719 4.640 0.001 0.000 0.215 75 D C 0.435 176.667 176.300 -0.115 0.000 1.016 75 D CA 0.234 54.184 54.000 -0.082 0.000 0.870 75 D CB 0.308 41.053 40.800 -0.092 0.000 0.917 75 D HN 0.339 nan 8.370 nan 0.000 0.524 76 A N 1.496 124.276 122.820 -0.067 0.000 2.445 76 A HA 0.052 4.372 4.320 0.001 0.000 0.242 76 A C 0.367 177.905 177.584 -0.077 0.000 1.075 76 A CA -0.155 51.847 52.037 -0.058 0.000 0.777 76 A CB 0.153 19.169 19.000 0.026 0.000 1.013 76 A HN 0.135 nan 8.150 nan 0.000 0.493 77 H N 1.946 121.051 119.070 0.058 0.000 2.871 77 H HA 0.063 4.620 4.556 0.001 0.000 0.355 77 H C -1.335 173.989 175.328 -0.005 0.000 1.092 77 H CA -0.989 55.077 56.048 0.030 0.000 1.420 77 H CB 0.182 29.968 29.762 0.040 0.000 1.400 77 H HN 0.433 nan 8.280 nan 0.000 0.604 78 P HA -0.091 nan 4.420 nan 0.000 0.218 78 P C 0.239 177.537 177.300 -0.003 0.000 1.149 78 P CA 1.455 64.578 63.100 0.038 0.000 0.817 78 P CB 0.500 32.214 31.700 0.024 0.000 0.785 79 D N -1.395 118.991 120.400 -0.022 0.000 2.668 79 D HA 0.013 4.653 4.640 0.001 0.000 0.247 79 D C 0.633 176.811 176.300 -0.204 0.000 1.268 79 D CA -0.231 53.702 54.000 -0.111 0.000 0.842 79 D CB 0.049 40.781 40.800 -0.113 0.000 1.399 79 D HN -0.077 nan 8.370 nan 0.000 0.530 80 E N 1.306 121.390 120.200 -0.194 0.000 2.110 80 E HA -0.122 4.228 4.350 0.001 0.000 0.193 80 E C 1.791 177.910 176.600 -0.802 0.000 0.988 80 E CA 1.491 57.688 56.400 -0.339 0.000 0.804 80 E CB 0.023 29.706 29.700 -0.029 0.000 0.745 80 E HN 0.511 nan 8.360 nan 0.000 0.458 81 G N 1.366 109.544 108.800 -1.037 0.000 2.450 81 G HA2 -0.328 3.633 3.960 0.001 0.000 0.220 81 G HA3 -0.328 3.633 3.960 0.001 0.000 0.220 81 G C 1.526 176.046 174.900 -0.633 0.000 1.130 81 G CA 0.973 45.276 45.100 -1.328 0.000 0.760 81 G HN 0.254 nan 8.290 nan 0.000 0.557 82 K N 0.135 120.279 120.400 -0.428 0.000 2.026 82 K HA 0.011 4.332 4.320 0.001 0.000 0.208 82 K C 2.483 178.894 176.600 -0.315 0.000 1.048 82 K CA 0.955 57.072 56.287 -0.284 0.000 0.929 82 K CB -0.299 32.081 32.500 -0.200 0.000 0.713 82 K HN 0.346 nan 8.250 nan 0.000 0.439 83 L N 0.620 121.596 121.223 -0.413 0.000 2.046 83 L HA -0.183 4.157 4.340 0.001 0.000 0.208 83 L C 2.459 179.013 176.870 -0.526 0.000 1.077 83 L CA 0.959 55.540 54.840 -0.432 0.000 0.747 83 L CB -0.530 41.210 42.059 -0.532 0.000 0.896 83 L HN 0.052 nan 8.230 nan 0.000 0.432 84 V N -0.007 119.459 119.914 -0.746 0.000 2.307 84 V HA -0.248 3.873 4.120 0.001 0.000 0.245 84 V C 2.769 178.708 176.094 -0.259 0.000 1.045 84 V CA 2.377 64.318 62.300 -0.598 0.000 1.024 84 V CB -0.891 30.603 31.823 -0.549 0.000 0.651 84 V HN 0.673 nan 8.190 nan 0.000 0.449 85 T N -2.137 112.277 114.554 -0.233 0.000 2.904 85 T HA -0.203 4.148 4.350 0.001 0.000 0.267 85 T C 1.762 176.408 174.700 -0.089 0.000 1.059 85 T CA 1.206 63.241 62.100 -0.109 0.000 1.137 85 T CB -0.329 68.489 68.868 -0.083 0.000 0.879 85 T HN 0.501 nan 8.240 nan 0.000 0.467 86 Q N 0.989 120.718 119.800 -0.119 0.000 2.224 86 Q HA 0.146 4.487 4.340 0.001 0.000 0.203 86 Q C 2.475 178.443 176.000 -0.053 0.000 0.970 86 Q CA 1.208 56.964 55.803 -0.079 0.000 0.865 86 Q CB -0.328 28.357 28.738 -0.088 0.000 0.922 86 Q HN 0.740 nan 8.270 nan 0.000 0.445 87 A N 0.531 123.316 122.820 -0.058 0.000 2.235 87 A HA 0.340 4.660 4.320 0.001 0.000 0.208 87 A C 0.953 178.539 177.584 0.004 0.000 1.172 87 A CA 0.817 52.848 52.037 -0.009 0.000 0.786 87 A CB -0.384 18.634 19.000 0.030 0.000 0.804 87 A HN 0.395 nan 8.150 nan 0.000 0.479 91 Y N 1.097 121.397 120.300 -0.000 0.000 2.341 91 Y HA 0.604 5.154 4.550 0.001 0.000 0.338 91 Y C -1.265 174.663 175.900 0.046 0.000 0.965 91 Y CA -0.534 57.568 58.100 0.004 0.000 1.108 91 Y CB 1.407 39.854 38.460 -0.023 0.000 1.180 91 Y HN 0.167 nan 8.280 nan 0.000 0.458 92 V N 7.615 127.253 119.914 -0.460 0.000 2.443 92 V HA 0.206 4.326 4.120 0.001 0.000 0.293 92 V C -1.480 174.328 176.094 -0.476 0.000 1.021 92 V CA -0.956 61.137 62.300 -0.345 0.000 0.848 92 V CB 1.107 32.847 31.823 -0.137 0.000 0.998 92 V HN 0.644 nan 8.190 nan 0.000 0.424 93 Y N 6.409 126.376 120.300 -0.555 0.000 2.369 93 Y HA 0.702 5.252 4.550 0.001 0.000 0.337 93 Y C -0.339 175.481 175.900 -0.133 0.000 0.961 93 Y CA -1.350 56.522 58.100 -0.380 0.000 1.186 93 Y CB 1.198 39.504 38.460 -0.257 0.000 1.139 93 Y HN 0.585 nan 8.280 nan 0.000 0.494 94 I N 10.024 130.365 120.570 -0.381 0.000 2.595 94 I HA 0.278 4.448 4.170 0.001 0.000 0.275 94 I C -2.519 173.357 176.117 -0.402 0.000 1.092 94 I CA -1.996 59.114 61.300 -0.317 0.000 1.145 94 I CB 1.355 39.332 38.000 -0.039 0.000 1.276 94 I HN 0.449 nan 8.210 nan 0.000 0.497 95 P HA 0.113 nan 4.420 nan 0.000 0.276 95 P C -0.424 176.778 177.300 -0.164 0.000 1.253 95 P CA 0.020 62.876 63.100 -0.407 0.000 0.766 95 P CB 1.484 32.921 31.700 -0.439 0.000 0.845 96 V N 4.130 123.990 119.914 -0.090 0.000 2.370 96 V HA 0.147 4.268 4.120 0.001 0.000 0.283 96 V C 0.536 176.687 176.094 0.095 0.000 1.023 96 V CA -0.513 61.792 62.300 0.008 0.000 0.857 96 V CB 1.314 33.121 31.823 -0.026 0.000 0.985 96 V HN 0.483 nan 8.190 nan 0.000 0.443 97 D N 4.105 124.561 120.400 0.093 0.000 2.358 97 D HA -0.050 4.590 4.640 0.001 0.000 0.258 97 D C 0.865 177.309 176.300 0.240 0.000 1.223 97 D CA -0.127 53.953 54.000 0.135 0.000 0.886 97 D CB 0.685 41.526 40.800 0.068 0.000 1.120 97 D HN 0.738 nan 8.370 nan 0.000 0.482 98 W N 3.971 125.356 121.300 0.141 0.000 2.350 98 W HA -0.198 4.462 4.660 0.001 0.000 0.289 98 W C 0.712 177.414 176.519 0.305 0.000 1.215 98 W CA 0.853 58.352 57.345 0.257 0.000 1.236 98 W CB 0.292 29.770 29.460 0.030 0.000 1.130 98 W HN 0.559 nan 8.180 nan 0.000 0.541 99 Q N -0.495 119.386 119.800 0.134 0.000 2.360 99 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 99 Q C -0.036 175.936 176.000 -0.046 0.000 0.915 99 Q CA 0.309 56.125 55.803 0.022 0.000 0.943 99 Q CB 0.001 28.805 28.738 0.111 0.000 1.064 99 Q HN 0.033 nan 8.270 nan 0.000 0.511 100 N N 0.614 119.273 118.700 -0.069 0.000 2.679 100 N HA 0.105 4.845 4.740 0.001 0.000 0.240 100 N C -2.954 172.455 175.510 -0.168 0.000 1.537 100 N CA -1.388 51.591 53.050 -0.119 0.000 0.793 100 N CB 0.859 39.313 38.487 -0.055 0.000 1.391 100 N HN -0.140 nan 8.380 nan 0.000 0.524 101 P HA 0.157 nan 4.420 nan 0.000 0.268 101 P C -0.838 176.285 177.300 -0.295 0.000 1.205 101 P CA 0.217 63.069 63.100 -0.414 0.000 0.771 101 P CB 1.164 32.193 31.700 -1.118 0.000 0.858 102 K N 1.354 121.650 120.400 -0.173 0.000 2.318 102 K HA 0.293 4.613 4.320 0.001 0.000 0.249 102 K C 1.198 177.711 176.600 -0.146 0.000 0.942 102 K CA -1.009 55.193 56.287 -0.142 0.000 0.808 102 K CB 1.963 34.410 32.500 -0.088 0.000 1.189 102 K HN -0.055 nan 8.250 nan 0.000 0.428 103 V N 1.963 121.787 119.914 -0.151 0.000 2.392 103 V HA -0.302 3.819 4.120 0.001 0.000 0.249 103 V C 2.222 178.221 176.094 -0.158 0.000 1.059 103 V CA 2.368 64.568 62.300 -0.166 0.000 1.051 103 V CB -0.850 30.895 31.823 -0.130 0.000 0.658 103 V HN 0.922 nan 8.190 nan 0.000 0.455 104 E N 0.082 120.220 120.200 -0.104 0.000 2.160 104 E HA -0.279 4.072 4.350 0.001 0.000 0.195 104 E C 1.544 178.108 176.600 -0.060 0.000 0.991 104 E CA 1.730 58.085 56.400 -0.075 0.000 0.810 104 E CB -0.397 29.275 29.700 -0.046 0.000 0.742 104 E HN 0.578 nan 8.360 nan 0.000 0.466 105 D N 1.133 121.511 120.400 -0.036 0.000 2.097 105 D HA -0.118 4.523 4.640 0.001 0.000 0.197 105 D C 2.260 178.576 176.300 0.027 0.000 0.984 105 D CA 1.350 55.395 54.000 0.074 0.000 0.826 105 D CB -0.262 40.665 40.800 0.212 0.000 0.973 105 D HN 0.149 nan 8.370 nan 0.000 0.460 106 V N 1.788 121.520 119.914 -0.303 0.000 2.343 106 V HA -0.194 3.926 4.120 0.001 0.000 0.247 106 V C 2.411 178.078 176.094 -0.712 0.000 1.051 106 V CA 1.522 63.356 62.300 -0.776 0.000 1.036 106 V CB -0.364 30.912 31.823 -0.911 0.000 0.654 106 V HN 0.112 nan 8.190 nan 0.000 0.451 107 E N 0.326 120.263 120.200 -0.439 0.000 2.110 107 E HA -0.174 4.176 4.350 0.001 0.000 0.193 107 E C 2.360 178.930 176.600 -0.050 0.000 0.988 107 E CA 1.505 57.761 56.400 -0.240 0.000 0.804 107 E CB -0.499 29.143 29.700 -0.097 0.000 0.745 107 E HN 0.585 nan 8.360 nan 0.000 0.458 108 A N 0.732 123.547 122.820 -0.008 0.000 1.930 108 A HA -0.164 4.156 4.320 0.001 0.000 0.217 108 A C 2.062 179.732 177.584 0.143 0.000 1.175 108 A CA 1.115 53.193 52.037 0.067 0.000 0.627 108 A CB -0.738 18.300 19.000 0.063 0.000 0.815 108 A HN 0.270 nan 8.150 nan 0.000 0.443 109 F N 0.084 120.059 119.950 0.040 0.000 2.102 109 F HA -0.155 4.372 4.527 0.001 0.000 0.298 109 F C 1.900 177.839 175.800 0.230 0.000 1.105 109 F CA 1.355 59.437 58.000 0.137 0.000 1.239 109 F CB -0.456 38.693 39.000 0.249 0.000 0.991 109 F HN 0.224 nan 8.300 nan 0.000 0.474 110 F N 0.811 120.725 119.950 -0.059 0.000 2.126 110 F HA -0.149 4.379 4.527 0.001 0.000 0.299 110 F C 2.696 178.437 175.800 -0.098 0.000 1.096 110 F CA 0.909 58.855 58.000 -0.089 0.000 1.255 110 F CB -1.899 37.133 39.000 0.052 0.000 0.997 110 F HN 0.113 nan 8.300 nan 0.000 0.479 111 A N -0.137 122.779 122.820 0.159 0.000 1.930 111 A HA 0.205 4.526 4.320 0.001 0.000 0.217 111 A C 1.830 179.435 177.584 0.034 0.000 1.175 111 A CA 0.931 53.018 52.037 0.084 0.000 0.627 111 A CB -1.163 17.881 19.000 0.073 0.000 0.815 111 A HN 0.238 nan 8.150 nan 0.000 0.443 115 Q N -0.120 119.653 119.800 -0.046 0.000 2.444 115 Q HA 0.070 4.411 4.340 0.001 0.000 0.206 115 Q C 0.089 175.831 176.000 -0.430 0.000 0.948 115 Q CA 0.880 56.567 55.803 -0.193 0.000 0.946 115 Q CB 0.180 28.800 28.738 -0.197 0.000 1.027 115 Q HN 0.339 nan 8.270 nan 0.000 0.513 116 H N -0.905 118.142 119.070 -0.037 0.000 2.549 116 H HA 0.236 4.793 4.556 0.001 0.000 0.253 116 H C -0.847 174.467 175.328 -0.023 0.000 1.170 116 H CA -0.434 55.597 56.048 -0.028 0.000 0.943 116 H CB 0.418 30.159 29.762 -0.036 0.000 1.849 116 H HN -0.103 nan 8.280 nan 0.000 0.603 117 K N 0.305 120.726 120.400 0.035 0.000 2.436 117 K HA 0.191 4.512 4.320 0.001 0.000 0.275 117 K C 1.100 177.724 176.600 0.040 0.000 0.999 117 K CA 0.993 57.302 56.287 0.036 0.000 0.980 117 K CB 0.505 33.015 32.500 0.015 0.000 0.919 117 K HN 0.621 nan 8.250 nan 0.000 0.484 118 G N 1.757 110.584 108.800 0.044 0.000 2.184 118 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 118 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 118 G C -0.035 174.894 174.900 0.048 0.000 0.975 118 G CA 0.249 45.373 45.100 0.040 0.000 0.642 118 G HN 0.441 nan 8.290 nan 0.000 0.536 119 K N 0.901 121.339 120.400 0.063 0.000 2.087 119 K HA 0.434 4.754 4.320 0.001 0.000 0.255 119 K C -0.432 176.203 176.600 0.057 0.000 0.988 119 K CA -0.672 55.657 56.287 0.069 0.000 0.915 119 K CB 0.763 33.326 32.500 0.106 0.000 1.043 119 K HN 0.133 nan 8.250 nan 0.000 0.457 120 D N 1.368 121.800 120.400 0.053 0.000 2.277 120 D HA 0.223 4.864 4.640 0.001 0.000 0.249 120 D C -0.457 175.871 176.300 0.047 0.000 1.134 120 D CA -0.215 53.816 54.000 0.051 0.000 0.863 120 D CB 1.296 42.126 40.800 0.050 0.000 1.143 120 D HN -0.022 nan 8.370 nan 0.000 0.458 121 V N 2.938 122.881 119.914 0.047 0.000 2.604 121 V HA 0.333 4.453 4.120 0.001 0.000 0.305 121 V C -0.329 175.817 176.094 0.087 0.000 1.043 121 V CA -0.981 61.346 62.300 0.044 0.000 0.888 121 V CB 2.191 34.018 31.823 0.008 0.000 0.995 121 V HN 0.316 nan 8.190 nan 0.000 0.429 122 L N 5.356 126.648 121.223 0.116 0.000 2.296 122 L HA 0.772 5.113 4.340 0.001 0.000 0.286 122 L C -0.602 176.387 176.870 0.199 0.000 1.023 122 L CA -0.101 54.834 54.840 0.158 0.000 0.812 122 L CB 1.708 43.873 42.059 0.178 0.000 1.223 122 L HN 0.506 nan 8.230 nan 0.000 0.421 123 V N 6.270 126.306 119.914 0.204 0.000 2.398 123 V HA 0.686 4.806 4.120 0.001 0.000 0.286 123 V C -0.837 175.356 176.094 0.166 0.000 1.026 123 V CA -0.016 62.395 62.300 0.185 0.000 0.868 123 V CB 1.163 33.106 31.823 0.201 0.000 0.982 123 V HN 1.137 nan 8.190 nan 0.000 0.443 124 H N 4.927 124.036 119.070 0.064 0.000 2.977 124 H HA 0.878 5.435 4.556 0.001 0.000 0.350 124 H C -0.148 175.185 175.328 0.009 0.000 1.238 124 H CA -0.080 55.993 56.048 0.041 0.000 1.124 124 H CB 1.573 31.384 29.762 0.082 0.000 1.866 124 H HN 0.854 nan 8.280 nan 0.000 0.550 125 C N 0.124 119.470 119.300 0.076 0.000 3.961 125 C HA 0.476 4.936 4.460 0.001 0.000 0.314 125 C C 1.285 176.372 174.990 0.161 0.000 5.085 125 C CA -0.129 58.887 59.018 -0.003 0.000 1.563 125 C CB -0.093 27.583 27.740 -0.108 0.000 5.892 125 C HN 0.809 nan 8.230 nan 0.000 0.504 126 L N 1.435 122.659 121.223 0.002 0.000 2.145 126 L HA 0.541 4.881 4.340 0.001 0.000 0.201 126 L C 1.828 178.667 176.870 -0.052 0.000 1.075 126 L CA 2.623 57.445 54.840 -0.030 0.000 0.773 126 L CB -0.506 41.489 42.059 -0.108 0.000 0.936 126 L HN 0.897 nan 8.230 nan 0.000 0.451 127 A N -1.477 121.298 122.820 -0.076 0.000 2.605 127 A HA 0.301 4.622 4.320 0.001 0.000 0.292 127 A C 0.636 178.118 177.584 -0.170 0.000 1.055 127 A CA 0.306 52.292 52.037 -0.085 0.000 0.969 127 A CB -0.379 18.602 19.000 -0.032 0.000 1.236 127 A HN 0.451 nan 8.150 nan 0.000 0.534 128 N N -1.827 116.796 118.700 -0.129 0.000 2.782 128 N HA -0.245 4.496 4.740 0.001 0.000 0.251 128 N C 0.149 175.506 175.510 -0.255 0.000 1.101 128 N CA 1.552 54.515 53.050 -0.145 0.000 0.764 128 N CB -2.037 36.374 38.487 -0.126 0.000 1.122 128 N HN 0.610 nan 8.380 nan 0.000 0.561 129 Y N 0.245 120.313 120.300 -0.386 0.000 2.138 129 Y HA 0.090 4.641 4.550 0.001 0.000 0.286 129 Y C 2.436 178.284 175.900 -0.087 0.000 1.115 129 Y CA 1.708 59.448 58.100 -0.599 0.000 1.105 129 Y CB -0.342 37.384 38.460 -1.224 0.000 1.004 129 Y HN 0.054 nan 8.280 nan 0.000 0.494 130 R N 0.059 120.534 120.500 -0.042 0.000 2.096 130 R HA -0.213 4.128 4.340 0.001 0.000 0.240 130 R C 2.460 178.735 176.300 -0.043 0.000 1.139 130 R CA 1.469 57.524 56.100 -0.075 0.000 0.952 130 R CB -0.757 29.445 30.300 -0.163 0.000 0.854 130 R HN 0.374 nan 8.270 nan 0.000 0.436 131 A N 0.845 123.624 122.820 -0.068 0.000 1.898 131 A HA -0.187 4.133 4.320 0.001 0.000 0.216 131 A C 2.230 179.888 177.584 0.123 0.000 1.181 131 A CA 1.920 53.927 52.037 -0.050 0.000 0.620 131 A CB -0.630 18.354 19.000 -0.027 0.000 0.819 131 A HN 0.469 nan 8.150 nan 0.000 0.442 132 S N 0.114 115.928 115.700 0.190 0.000 2.402 132 S HA 0.074 4.545 4.470 0.001 0.000 0.229 132 S C 2.062 176.872 174.600 0.350 0.000 1.021 132 S CA 1.258 59.614 58.200 0.260 0.000 0.974 132 S CB -0.594 62.754 63.200 0.247 0.000 0.800 132 S HN 0.855 nan 8.310 nan 0.000 0.484 133 A N 1.029 124.115 122.820 0.443 0.000 1.898 133 A HA 0.165 4.486 4.320 0.001 0.000 0.216 133 A C 1.884 179.807 177.584 0.565 0.000 1.181 133 A CA 1.164 53.464 52.037 0.440 0.000 0.620 133 A CB -0.952 18.359 19.000 0.518 0.000 0.819 133 A HN 0.497 nan 8.150 nan 0.000 0.442 134 F N 0.222 120.290 119.950 0.197 0.000 2.186 134 F HA -0.011 4.516 4.527 0.001 0.000 0.299 134 F C 2.788 178.747 175.800 0.265 0.000 1.090 134 F CA 0.323 58.365 58.000 0.070 0.000 1.307 134 F CB -0.914 37.800 39.000 -0.476 0.000 1.019 134 F HN 0.264 nan 8.300 nan 0.000 0.489 135 A N -0.705 122.367 122.820 0.420 0.000 1.883 135 A HA -0.282 4.039 4.320 0.001 0.000 0.217 135 A C 2.143 179.982 177.584 0.425 0.000 1.186 135 A CA 1.717 54.035 52.037 0.469 0.000 0.624 135 A CB -1.595 17.609 19.000 0.339 0.000 0.822 135 A HN 0.458 nan 8.150 nan 0.000 0.444 136 Y N 0.677 121.139 120.300 0.270 0.000 2.081 136 Y HA -0.248 4.302 4.550 0.001 0.000 0.280 136 Y C 1.993 178.005 175.900 0.187 0.000 1.163 136 Y CA 2.147 60.360 58.100 0.187 0.000 1.135 136 Y CB -0.480 38.056 38.460 0.128 0.000 0.970 136 Y HN 0.223 nan 8.280 nan 0.000 0.498 137 L N -1.182 120.143 121.223 0.170 0.000 2.046 137 L HA -0.244 4.097 4.340 0.001 0.000 0.208 137 L C 2.393 179.332 176.870 0.116 0.000 1.077 137 L CA 1.790 56.709 54.840 0.132 0.000 0.747 137 L CB -0.957 41.292 42.059 0.316 0.000 0.896 137 L HN 0.359 nan 8.230 nan 0.000 0.432 138 Y N 0.992 121.421 120.300 0.215 0.000 2.145 138 Y HA -0.289 4.261 4.550 0.001 0.000 0.286 138 Y C 2.678 178.400 175.900 -0.297 0.000 1.145 138 Y CA 1.683 59.702 58.100 -0.134 0.000 1.148 138 Y CB -0.273 38.313 38.460 0.210 0.000 0.981 138 Y HN 0.171 nan 8.280 nan 0.000 0.507 139 Q N -0.437 119.215 119.800 -0.246 0.000 2.124 139 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 139 Q C 2.206 177.934 176.000 -0.453 0.000 0.977 139 Q CA 1.504 57.091 55.803 -0.360 0.000 0.850 139 Q CB -0.327 28.345 28.738 -0.109 0.000 0.901 139 Q HN 0.523 nan 8.270 nan 0.000 0.429 140 L N 1.585 122.497 121.223 -0.518 0.000 1.994 140 L HA -0.215 4.126 4.340 0.001 0.000 0.208 140 L C 2.312 178.816 176.870 -0.610 0.000 1.071 140 L CA 1.868 56.395 54.840 -0.522 0.000 0.745 140 L CB -0.473 41.234 42.059 -0.587 0.000 0.892 140 L HN 0.010 nan 8.230 nan 0.000 0.431 141 K N -0.648 119.243 120.400 -0.849 0.000 2.103 141 K HA -0.200 4.121 4.320 0.001 0.000 0.207 141 K C 1.834 177.961 176.600 -0.789 0.000 1.048 141 K CA 1.568 57.149 56.287 -1.177 0.000 0.930 141 K CB -0.217 31.448 32.500 -1.392 0.000 0.716 141 K HN 0.511 nan 8.250 nan 0.000 0.444 142 Q N -0.615 118.728 119.800 -0.761 0.000 2.515 142 Q HA 0.003 4.343 4.340 0.001 0.000 0.212 142 Q C 0.845 176.625 176.000 -0.366 0.000 0.970 142 Q CA 0.927 56.379 55.803 -0.585 0.000 0.941 142 Q CB 0.130 28.432 28.738 -0.726 0.000 0.998 142 Q HN 0.637 nan 8.270 nan 0.000 0.518 143 G N 1.229 109.833 108.800 -0.326 0.000 2.147 143 G HA2 -0.330 3.631 3.960 0.001 0.000 0.244 143 G HA3 -0.330 3.631 3.960 0.001 0.000 0.244 143 G C 0.617 175.433 174.900 -0.140 0.000 1.005 143 G CA 0.543 45.531 45.100 -0.188 0.000 0.713 143 G HN 0.440 nan 8.290 nan 0.000 0.515 144 Q N -0.563 119.132 119.800 -0.174 0.000 2.425 144 Q HA 0.134 4.474 4.340 0.001 0.000 0.204 144 Q C 1.246 177.215 176.000 -0.053 0.000 0.933 144 Q CA 0.289 56.027 55.803 -0.109 0.000 0.939 144 Q CB 0.214 28.879 28.738 -0.123 0.000 1.044 144 Q HN 0.560 nan 8.270 nan 0.000 0.513 145 N N 1.386 120.064 118.700 -0.036 0.000 2.667 145 N HA -0.105 4.636 4.740 0.001 0.000 0.263 145 N C -2.614 172.930 175.510 0.057 0.000 1.038 145 N CA 0.133 53.213 53.050 0.051 0.000 0.749 145 N CB -0.138 38.377 38.487 0.045 0.000 0.892 145 N HN 0.189 nan 8.380 nan 0.000 0.546 146 P HA 0.084 nan 4.420 nan 0.000 0.269 146 P C 0.183 177.627 177.300 0.241 0.000 1.209 146 P CA -0.148 63.025 63.100 0.120 0.000 0.776 146 P CB 0.621 32.373 31.700 0.087 0.000 0.876 150 Q N 1.046 120.865 119.800 0.031 0.000 2.062 150 Q HA 0.073 4.414 4.340 0.001 0.000 0.196 150 Q C 0.867 176.907 176.000 0.067 0.000 0.967 150 Q CA 1.632 57.464 55.803 0.048 0.000 0.832 150 Q CB -0.692 28.079 28.738 0.055 0.000 0.899 150 Q HN 0.630 nan 8.270 nan 0.000 0.442 154 P HA 0.004 nan 4.420 nan 0.000 0.221 154 P C 0.428 177.443 177.300 -0.475 0.000 1.145 154 P CA 0.870 63.785 63.100 -0.308 0.000 0.795 154 P CB -0.176 31.244 31.700 -0.467 0.000 0.775 155 W N 0.316 121.452 121.300 -0.273 0.000 2.678 155 W HA -0.062 4.599 4.660 0.001 0.000 0.256 155 W C 1.485 178.054 176.519 0.084 0.000 1.280 155 W CA 1.146 58.485 57.345 -0.011 0.000 1.345 155 W CB -1.432 28.080 29.460 0.086 0.000 1.118 155 W HN 0.127 nan 8.180 nan 0.000 0.629 156 N N 0.444 119.262 118.700 0.198 0.000 1.111 156 N HA -0.378 4.363 4.740 0.001 0.000 0.131 156 N C 0.325 175.950 175.510 0.192 0.000 0.608 156 N CA 2.242 55.383 53.050 0.152 0.000 0.899 156 N CB -1.313 37.234 38.487 0.100 0.000 1.303 156 N HN 0.001 nan 8.380 nan 0.000 0.543 157 D N 0.000 120.503 120.400 0.171 0.000 2.342 157 D HA 0.128 4.768 4.640 0.001 0.000 0.221 157 D C 0.498 176.919 176.300 0.203 0.000 1.101 157 D CA 0.226 54.318 54.000 0.153 0.000 0.837 157 D CB -0.087 40.773 40.800 0.099 0.000 0.938 157 D HN 0.536 nan 8.370 nan 0.000 0.508 158 E N -0.014 120.380 120.200 0.323 0.000 2.435 158 E HA -0.035 4.315 4.350 0.001 0.000 0.195 158 E C 1.726 178.631 176.600 0.508 0.000 1.029 158 E CA -0.112 56.515 56.400 0.380 0.000 0.865 158 E CB 0.320 30.321 29.700 0.502 0.000 0.833 158 E HN 0.116 nan 8.360 nan 0.000 0.510 159 L N 1.427 122.964 121.223 0.524 0.000 2.042 159 L HA -0.189 4.152 4.340 0.001 0.000 0.210 159 L C 2.251 179.307 176.870 0.310 0.000 1.076 159 L CA 2.017 57.138 54.840 0.467 0.000 0.749 159 L CB -0.535 41.601 42.059 0.129 0.000 0.893 159 L HN 0.054 nan 8.230 nan 0.000 0.432 160 A N -0.556 122.375 122.820 0.184 0.000 2.024 160 A HA -0.153 4.168 4.320 0.001 0.000 0.220 160 A C 1.989 179.612 177.584 0.065 0.000 1.164 160 A CA 1.745 53.845 52.037 0.105 0.000 0.643 160 A CB -0.780 18.262 19.000 0.069 0.000 0.806 160 A HN 0.463 nan 8.150 nan 0.000 0.451 161 I N -1.807 118.773 120.570 0.017 0.000 3.428 161 I HA -0.023 4.147 4.170 0.001 0.000 0.286 161 I C -0.202 175.719 176.117 -0.327 0.000 1.287 161 I CA 0.632 61.821 61.300 -0.186 0.000 1.396 161 I CB -1.261 36.553 38.000 -0.310 0.000 1.062 161 I HN 0.303 nan 8.210 nan 0.000 0.471 162 Y N 2.113 122.539 120.300 0.210 0.000 2.863 162 Y HA 0.338 4.889 4.550 0.001 0.000 0.348 162 Y C -1.411 174.600 175.900 0.183 0.000 1.028 162 Y CA -2.663 55.574 58.100 0.228 0.000 1.213 162 Y CB 0.274 38.945 38.460 0.351 0.000 1.120 162 Y HN -0.021 nan 8.280 nan 0.000 0.598 163 P HA -0.155 nan 4.420 nan 0.000 0.220 163 P C 0.832 178.173 177.300 0.068 0.000 1.148 163 P CA 1.407 64.573 63.100 0.109 0.000 0.803 163 P CB 0.527 32.259 31.700 0.054 0.000 0.782 164 K N -1.270 119.157 120.400 0.044 0.000 2.097 164 K HA -0.131 4.189 4.320 0.001 0.000 0.205 164 K C 2.082 178.531 176.600 -0.252 0.000 1.050 164 K CA 1.378 57.587 56.287 -0.129 0.000 0.938 164 K CB -0.453 31.920 32.500 -0.212 0.000 0.718 164 K HN 0.201 nan 8.250 nan 0.000 0.442 165 W N 1.528 122.804 121.300 -0.040 0.000 2.453 165 W HA -0.047 4.613 4.660 0.001 0.000 0.289 165 W C 2.496 178.995 176.519 -0.034 0.000 1.215 165 W CA 0.730 58.062 57.345 -0.022 0.000 1.297 165 W CB -0.185 29.323 29.460 0.081 0.000 1.113 165 W HN 0.161 nan 8.180 nan 0.000 0.551 166 Q N 0.595 120.501 119.800 0.178 0.000 2.096 166 Q HA -0.216 4.124 4.340 0.001 0.000 0.204 166 Q C 2.262 178.274 176.000 0.019 0.000 0.982 166 Q CA 2.294 58.144 55.803 0.078 0.000 0.850 166 Q CB -0.383 28.402 28.738 0.079 0.000 0.901 166 Q HN 0.196 nan 8.270 nan 0.000 0.422 167 A N 0.575 123.388 122.820 -0.012 0.000 1.902 167 A HA -0.177 4.144 4.320 0.001 0.000 0.217 167 A C 1.998 179.536 177.584 -0.076 0.000 1.181 167 A CA 1.363 53.371 52.037 -0.049 0.000 0.623 167 A CB -0.802 18.155 19.000 -0.071 0.000 0.818 167 A HN 0.502 nan 8.150 nan 0.000 0.443 168 L N -0.799 120.345 121.223 -0.132 0.000 2.017 168 L HA -0.143 4.198 4.340 0.001 0.000 0.208 168 L C 2.215 179.052 176.870 -0.055 0.000 1.073 168 L CA 1.725 56.470 54.840 -0.158 0.000 0.745 168 L CB -0.461 41.409 42.059 -0.316 0.000 0.894 168 L HN 0.280 nan 8.230 nan 0.000 0.432 169 L N -0.809 120.418 121.223 0.008 0.000 2.046 169 L HA -0.186 4.154 4.340 0.001 0.000 0.208 169 L C 2.461 179.366 176.870 0.058 0.000 1.077 169 L CA 2.176 57.055 54.840 0.065 0.000 0.747 169 L CB -1.414 40.673 42.059 0.046 0.000 0.896 169 L HN 0.289 nan 8.230 nan 0.000 0.432 170 T N -1.117 113.451 114.554 0.023 0.000 2.708 170 T HA -0.178 4.173 4.350 0.001 0.000 0.266 170 T C 1.777 176.480 174.700 0.004 0.000 1.037 170 T CA 1.469 63.580 62.100 0.019 0.000 1.146 170 T CB -0.150 68.720 68.868 0.004 0.000 0.865 170 T HN 0.392 nan 8.240 nan 0.000 0.435 171 E N 0.380 120.568 120.200 -0.021 0.000 2.051 171 E HA -0.089 4.262 4.350 0.001 0.000 0.192 171 E C 2.359 178.937 176.600 -0.037 0.000 0.991 171 E CA 1.004 57.379 56.400 -0.042 0.000 0.799 171 E CB -0.198 29.463 29.700 -0.065 0.000 0.748 171 E HN 0.232 nan 8.360 nan 0.000 0.449 172 V N 0.751 120.662 119.914 -0.005 0.000 2.379 172 V HA -0.192 3.929 4.120 0.001 0.000 0.245 172 V C 2.150 178.317 176.094 0.122 0.000 1.044 172 V CA 1.675 64.007 62.300 0.054 0.000 1.036 172 V CB -0.272 31.600 31.823 0.081 0.000 0.664 172 V HN 0.182 nan 8.190 nan 0.000 0.453 173 S N 0.523 116.296 115.700 0.122 0.000 2.419 173 S HA -0.106 4.364 4.470 0.001 0.000 0.233 173 S C 2.149 176.769 174.600 0.035 0.000 1.016 173 S CA 1.182 59.462 58.200 0.133 0.000 0.974 173 S CB -0.377 62.901 63.200 0.129 0.000 0.786 173 S HN 0.641 nan 8.310 nan 0.000 0.492 174 A N 1.704 124.510 122.820 -0.023 0.000 2.015 174 A HA -0.051 4.270 4.320 0.001 0.000 0.219 174 A C 1.971 179.463 177.584 -0.153 0.000 1.163 174 A CA 1.056 53.054 52.037 -0.066 0.000 0.646 174 A CB -0.284 18.681 19.000 -0.059 0.000 0.806 174 A HN 0.420 nan 8.150 nan 0.000 0.448 175 K N -1.727 118.492 120.400 -0.302 0.000 2.365 175 K HA 0.027 4.348 4.320 0.001 0.000 0.199 175 K C -0.582 175.599 176.600 -0.698 0.000 1.045 175 K CA 0.545 56.482 56.287 -0.584 0.000 0.962 175 K CB -0.034 31.910 32.500 -0.926 0.000 0.759 175 K HN 0.606 nan 8.250 nan 0.000 0.469 176 Y N -1.063 119.197 120.300 -0.065 0.000 2.633 176 Y HA 0.439 4.990 4.550 0.001 0.000 0.339 176 Y C 1.002 176.822 175.900 -0.132 0.000 1.045 176 Y CA -1.192 56.846 58.100 -0.103 0.000 1.098 176 Y CB 1.055 39.431 38.460 -0.141 0.000 1.296 176 Y HN -0.152 nan 8.280 nan 0.000 0.494 177 G N -0.720 108.113 108.800 0.056 0.000 3.022 177 G HA2 0.299 4.260 3.960 0.001 0.000 0.157 177 G HA3 0.299 4.260 3.960 0.001 0.000 0.157 177 G C -0.536 174.248 174.900 -0.194 0.000 1.468 177 G CA -0.229 44.862 45.100 -0.015 0.000 1.058 177 G HN 0.576 nan 8.290 nan 0.000 0.581 178 H N 0.000 119.081 119.070 0.018 0.000 2.539 178 H HA 0.000 4.557 4.556 0.001 0.000 0.296 178 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 178 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 178 H HN 0.000 nan 8.280 nan 0.000 0.496