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 1dvo_1_A DATA FIRST_RESID 33 DATA SEQUENCE PPKWKVKKQK LAEKAAREAE LTAKKAQARQ ALSIYLNLPT LDEAVNTLKP DATA SEQUENCE WWPGLFDGDT PRLLACGIRD VLLEDVAQRN IPLSHKKLRR AMKAITRSES DATA SEQUENCE YLCAMKAGAC RYDTEGYVTE HISQEEEVYA AERLDKIRRQ NRIKAELQAV DATA SEQUENCE LD 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.185 177.300 -0.191 0.000 1.155 33 P CA 0.000 63.013 63.100 -0.144 0.000 0.800 33 P CB 0.000 31.590 31.700 -0.182 0.000 0.726 34 P HA 0.270 nan 4.420 nan 0.000 0.272 34 P C 0.448 177.526 177.300 -0.370 0.000 1.254 34 P CA -0.280 62.631 63.100 -0.315 0.000 0.795 34 P CB 0.636 32.084 31.700 -0.419 0.000 1.022 35 K N -0.111 120.153 120.400 -0.226 0.000 2.044 35 K HA -0.058 4.262 4.320 0.000 0.000 0.204 35 K C 2.047 178.577 176.600 -0.116 0.000 1.049 35 K CA 1.392 57.605 56.287 -0.125 0.000 0.945 35 K CB -0.384 32.114 32.500 -0.004 0.000 0.724 35 K HN 0.676 nan 8.250 nan 0.000 0.440 36 W N 2.307 123.608 121.300 0.000 0.000 2.363 36 W HA -0.166 4.493 4.660 -0.000 0.000 0.296 36 W C 1.509 178.028 176.519 0.000 0.000 1.212 36 W CA 0.821 58.166 57.345 0.000 0.000 1.260 36 W CB -0.695 28.765 29.460 0.000 0.000 1.131 36 W HN -0.043 nan 8.180 nan 0.000 0.530 37 K N 1.580 121.325 120.400 -1.092 0.000 2.057 37 K HA -0.154 4.166 4.320 0.000 0.000 0.207 37 K C 1.936 178.298 176.600 -0.397 0.000 1.049 37 K CA 2.365 58.014 56.287 -1.064 0.000 0.931 37 K CB -0.490 31.246 32.500 -1.272 0.000 0.714 37 K HN 0.054 nan 8.250 nan 0.000 0.440 38 V N 1.075 120.813 119.914 -0.293 0.000 2.488 38 V HA -0.125 3.995 4.120 0.000 0.000 0.246 38 V C 2.376 178.426 176.094 -0.074 0.000 1.046 38 V CA 1.808 64.017 62.300 -0.152 0.000 1.053 38 V CB -0.436 31.313 31.823 -0.124 0.000 0.679 38 V HN 0.405 nan 8.190 nan 0.000 0.458 39 K N 0.635 121.011 120.400 -0.040 0.000 2.148 39 K HA -0.208 4.112 4.320 0.000 0.000 0.204 39 K C 2.221 178.840 176.600 0.031 0.000 1.050 39 K CA 1.553 57.847 56.287 0.012 0.000 0.942 39 K CB -0.051 32.478 32.500 0.048 0.000 0.724 39 K HN 0.388 nan 8.250 nan 0.000 0.446 40 K N 0.406 120.834 120.400 0.048 0.000 2.167 40 K HA -0.103 4.217 4.320 0.000 0.000 0.203 40 K C 2.003 178.621 176.600 0.031 0.000 1.052 40 K CA 0.957 57.288 56.287 0.073 0.000 0.956 40 K CB 0.165 32.758 32.500 0.157 0.000 0.735 40 K HN 0.195 nan 8.250 nan 0.000 0.451 41 Q N 0.366 120.161 119.800 -0.008 0.000 2.049 41 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 41 Q C 1.889 177.883 176.000 -0.010 0.000 0.971 41 Q CA 1.435 57.227 55.803 -0.019 0.000 0.833 41 Q CB 0.144 28.852 28.738 -0.050 0.000 0.896 41 Q HN 0.179 nan 8.270 nan 0.000 0.434 42 K N 0.268 120.660 120.400 -0.013 0.000 2.147 42 K HA -0.155 4.166 4.320 0.000 0.000 0.205 42 K C 1.955 178.557 176.600 0.003 0.000 1.049 42 K CA 0.733 57.016 56.287 -0.007 0.000 0.936 42 K CB -0.082 32.413 32.500 -0.009 0.000 0.722 42 K HN 0.094 nan 8.250 nan 0.000 0.446 43 L N 0.564 121.793 121.223 0.011 0.000 2.217 43 L HA -0.040 4.300 4.340 0.000 0.000 0.211 43 L C 2.058 178.937 176.870 0.015 0.000 1.107 43 L CA 1.274 56.124 54.840 0.016 0.000 0.783 43 L CB -0.322 41.753 42.059 0.026 0.000 0.919 43 L HN 0.058 nan 8.230 nan 0.000 0.442 44 A N -0.965 121.864 122.820 0.015 0.000 1.897 44 A HA -0.141 4.179 4.320 0.000 0.000 0.215 44 A C 2.147 179.736 177.584 0.008 0.000 1.181 44 A CA 1.353 53.399 52.037 0.014 0.000 0.620 44 A CB -0.436 18.573 19.000 0.015 0.000 0.821 44 A HN 0.521 nan 8.150 nan 0.000 0.443 45 E N -0.223 119.980 120.200 0.004 0.000 2.077 45 E HA -0.218 4.132 4.350 0.000 0.000 0.193 45 E C 2.068 178.669 176.600 0.003 0.000 0.989 45 E CA 1.412 57.813 56.400 0.001 0.000 0.800 45 E CB -0.157 29.541 29.700 -0.003 0.000 0.746 45 E HN 0.666 nan 8.360 nan 0.000 0.452 46 K N 0.951 121.353 120.400 0.004 0.000 2.057 46 K HA -0.145 4.175 4.320 0.000 0.000 0.207 46 K C 2.112 178.716 176.600 0.006 0.000 1.049 46 K CA 1.256 57.545 56.287 0.004 0.000 0.931 46 K CB -0.102 32.401 32.500 0.006 0.000 0.714 46 K HN 0.081 nan 8.250 nan 0.000 0.440 47 A N 0.891 123.716 122.820 0.008 0.000 1.969 47 A HA -0.035 4.285 4.320 0.000 0.000 0.218 47 A C 2.284 179.873 177.584 0.007 0.000 1.169 47 A CA 1.619 53.661 52.037 0.008 0.000 0.635 47 A CB -0.666 18.340 19.000 0.011 0.000 0.810 47 A HN 0.499 nan 8.150 nan 0.000 0.445 48 A N 0.339 123.163 122.820 0.006 0.000 1.858 48 A HA -0.160 4.160 4.320 0.000 0.000 0.216 48 A C 2.214 179.800 177.584 0.004 0.000 1.190 48 A CA 1.539 53.580 52.037 0.005 0.000 0.617 48 A CB -0.523 18.480 19.000 0.004 0.000 0.827 48 A HN 0.549 nan 8.150 nan 0.000 0.443 49 R N -0.049 120.453 120.500 0.004 0.000 2.096 49 R HA -0.175 4.166 4.340 0.000 0.000 0.240 49 R C 2.034 178.336 176.300 0.004 0.000 1.139 49 R CA 1.778 57.880 56.100 0.003 0.000 0.952 49 R CB -0.448 29.854 30.300 0.002 0.000 0.854 49 R HN 0.677 nan 8.270 nan 0.000 0.436 50 E N 0.165 120.368 120.200 0.004 0.000 2.268 50 E HA -0.106 4.244 4.350 0.000 0.000 0.195 50 E C 1.825 178.428 176.600 0.005 0.000 0.995 50 E CA 0.905 57.308 56.400 0.005 0.000 0.836 50 E CB 0.052 29.755 29.700 0.005 0.000 0.763 50 E HN 0.416 nan 8.360 nan 0.000 0.491 51 A N 1.117 123.940 122.820 0.006 0.000 1.984 51 A HA -0.114 4.206 4.320 0.000 0.000 0.214 51 A C 2.034 179.621 177.584 0.006 0.000 1.173 51 A CA 0.689 52.730 52.037 0.006 0.000 0.673 51 A CB -0.100 18.904 19.000 0.007 0.000 0.830 51 A HN 0.187 nan 8.150 nan 0.000 0.453 52 E N 0.284 120.487 120.200 0.005 0.000 2.028 52 E HA -0.197 4.153 4.350 0.000 0.000 0.191 52 E C 2.026 178.629 176.600 0.005 0.000 0.988 52 E CA 1.367 57.770 56.400 0.005 0.000 0.799 52 E CB -0.271 29.431 29.700 0.004 0.000 0.755 52 E HN 0.563 nan 8.360 nan 0.000 0.447 53 L N 0.901 122.126 121.223 0.004 0.000 2.012 53 L HA -0.177 4.163 4.340 0.000 0.000 0.210 53 L C 2.346 179.219 176.870 0.005 0.000 1.073 53 L CA 2.138 56.980 54.840 0.004 0.000 0.748 53 L CB -0.562 41.499 42.059 0.003 0.000 0.891 53 L HN 0.172 nan 8.230 nan 0.000 0.431 54 T N 0.151 114.708 114.554 0.005 0.000 2.881 54 T HA -0.097 4.254 4.350 0.000 0.000 0.270 54 T C 1.842 176.546 174.700 0.007 0.000 1.068 54 T CA 1.099 63.203 62.100 0.006 0.000 1.131 54 T CB -0.292 68.579 68.868 0.006 0.000 0.871 54 T HN 0.607 nan 8.240 nan 0.000 0.479 55 A N 2.270 125.094 122.820 0.007 0.000 1.897 55 A HA -0.058 4.262 4.320 0.000 0.000 0.215 55 A C 2.209 179.798 177.584 0.008 0.000 1.181 55 A CA 1.629 53.670 52.037 0.007 0.000 0.620 55 A CB -0.394 18.610 19.000 0.007 0.000 0.821 55 A HN 0.633 nan 8.150 nan 0.000 0.443 56 K N -0.189 120.215 120.400 0.007 0.000 2.228 56 K HA -0.012 4.308 4.320 0.000 0.000 0.202 56 K C 1.691 178.296 176.600 0.009 0.000 1.051 56 K CA 1.342 57.634 56.287 0.008 0.000 0.960 56 K CB -0.144 32.360 32.500 0.006 0.000 0.743 56 K HN 0.328 nan 8.250 nan 0.000 0.458 57 K N 0.596 121.001 120.400 0.008 0.000 2.062 57 K HA -0.004 4.316 4.320 0.000 0.000 0.205 57 K C 2.291 178.898 176.600 0.012 0.000 1.051 57 K CA 1.126 57.418 56.287 0.009 0.000 0.941 57 K CB -0.141 32.363 32.500 0.007 0.000 0.719 57 K HN 0.281 nan 8.250 nan 0.000 0.440 58 A N 1.310 124.137 122.820 0.011 0.000 1.972 58 A HA -0.229 4.091 4.320 0.000 0.000 0.219 58 A C 2.086 179.680 177.584 0.016 0.000 1.169 58 A CA 1.363 53.408 52.037 0.013 0.000 0.635 58 A CB -0.409 18.598 19.000 0.011 0.000 0.810 58 A HN 0.339 nan 8.150 nan 0.000 0.446 59 Q N -0.684 119.126 119.800 0.015 0.000 2.083 59 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 59 Q C 2.206 178.220 176.000 0.024 0.000 0.969 59 Q CA 1.281 57.095 55.803 0.019 0.000 0.838 59 Q CB -0.300 28.447 28.738 0.016 0.000 0.900 59 Q HN 0.603 nan 8.270 nan 0.000 0.436 60 A N 0.625 123.457 122.820 0.021 0.000 1.972 60 A HA -0.192 4.128 4.320 0.000 0.000 0.219 60 A C 2.027 179.631 177.584 0.034 0.000 1.169 60 A CA 1.446 53.497 52.037 0.024 0.000 0.635 60 A CB -0.429 18.579 19.000 0.013 0.000 0.810 60 A HN 0.296 nan 8.150 nan 0.000 0.446 61 R N 0.041 120.558 120.500 0.029 0.000 2.073 61 R HA -0.183 4.157 4.340 0.000 0.000 0.234 61 R C 2.622 178.946 176.300 0.040 0.000 1.134 61 R CA 1.909 58.029 56.100 0.032 0.000 0.952 61 R CB -0.344 29.970 30.300 0.023 0.000 0.850 61 R HN 0.869 nan 8.270 nan 0.000 0.433 62 Q N -0.854 118.967 119.800 0.035 0.000 2.079 62 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 62 Q C 1.915 177.944 176.000 0.049 0.000 0.974 62 Q CA 1.532 57.355 55.803 0.034 0.000 0.840 62 Q CB -0.269 28.484 28.738 0.025 0.000 0.898 62 Q HN 0.298 nan 8.270 nan 0.000 0.430 63 A N 1.202 124.061 122.820 0.065 0.000 1.969 63 A HA -0.087 4.233 4.320 0.000 0.000 0.218 63 A C 2.074 179.772 177.584 0.190 0.000 1.169 63 A CA 1.100 53.200 52.037 0.105 0.000 0.635 63 A CB -0.468 18.592 19.000 0.100 0.000 0.810 63 A HN 0.388 nan 8.150 nan 0.000 0.445 64 L N -0.451 120.870 121.223 0.163 0.000 2.217 64 L HA -0.021 4.319 4.340 0.000 0.000 0.211 64 L C 2.447 179.440 176.870 0.204 0.000 1.107 64 L CA 1.909 56.886 54.840 0.228 0.000 0.783 64 L CB -0.734 41.391 42.059 0.109 0.000 0.919 64 L HN 0.356 nan 8.230 nan 0.000 0.442 65 S N -0.119 115.642 115.700 0.103 0.000 2.393 65 S HA -0.332 4.138 4.470 0.000 0.000 0.235 65 S C 2.126 176.735 174.600 0.016 0.000 1.061 65 S CA 2.332 60.562 58.200 0.050 0.000 1.129 65 S CB -0.602 62.612 63.200 0.023 0.000 1.011 65 S HN 0.577 nan 8.310 nan 0.000 0.436 66 I N -0.352 120.183 120.570 -0.058 0.000 2.423 66 I HA -0.187 3.983 4.170 0.000 0.000 0.254 66 I C 1.148 177.126 176.117 -0.232 0.000 1.151 66 I CA 1.488 62.675 61.300 -0.187 0.000 1.421 66 I CB -0.107 37.698 38.000 -0.325 0.000 1.079 66 I HN 0.463 nan 8.210 nan 0.000 0.431 67 Y N -0.505 119.798 120.300 0.006 0.000 2.529 67 Y HA 0.039 4.590 4.550 0.000 0.000 0.290 67 Y C 1.044 176.949 175.900 0.008 0.000 1.177 67 Y CA -0.023 58.081 58.100 0.007 0.000 1.305 67 Y CB 0.171 38.635 38.460 0.007 0.000 1.047 67 Y HN 0.110 nan 8.280 nan 0.000 0.522 68 L N -0.536 120.756 121.223 0.116 0.000 2.965 68 L HA 0.158 4.498 4.340 0.000 0.000 0.254 68 L C 1.335 178.230 176.870 0.042 0.000 1.220 68 L CA 0.234 55.120 54.840 0.078 0.000 1.023 68 L CB -0.719 41.383 42.059 0.071 0.000 1.355 68 L HN 0.253 nan 8.230 nan 0.000 0.545 69 N N -0.654 118.060 118.700 0.024 0.000 2.494 69 N HA -0.031 4.709 4.740 0.000 0.000 0.182 69 N C 0.252 175.771 175.510 0.016 0.000 1.076 69 N CA 0.158 53.213 53.050 0.008 0.000 0.908 69 N CB 0.544 39.022 38.487 -0.015 0.000 0.967 69 N HN 0.082 nan 8.380 nan 0.000 0.449 70 L N 1.001 122.240 121.223 0.027 0.000 2.319 70 L HA 0.552 4.892 4.340 0.000 0.000 0.267 70 L C -1.967 174.925 176.870 0.037 0.000 1.011 70 L CA -2.394 52.463 54.840 0.030 0.000 0.818 70 L CB 1.514 43.591 42.059 0.030 0.000 1.316 70 L HN -0.026 nan 8.230 nan 0.000 0.432 71 P HA 0.179 nan 4.420 nan 0.000 0.272 71 P C -0.741 176.585 177.300 0.043 0.000 1.240 71 P CA -0.334 62.791 63.100 0.042 0.000 0.791 71 P CB 0.207 31.936 31.700 0.048 0.000 0.978 72 T N -1.379 113.199 114.554 0.040 0.000 2.828 72 T HA 0.065 4.415 4.350 0.000 0.000 0.290 72 T C 1.281 176.007 174.700 0.044 0.000 1.019 72 T CA -0.639 61.485 62.100 0.039 0.000 1.031 72 T CB 0.257 69.144 68.868 0.032 0.000 1.001 72 T HN 0.228 nan 8.240 nan 0.000 0.531 73 L N 0.754 122.005 121.223 0.047 0.000 2.046 73 L HA 0.011 4.351 4.340 0.000 0.000 0.208 73 L C 2.223 179.124 176.870 0.053 0.000 1.077 73 L CA 2.268 57.143 54.840 0.059 0.000 0.747 73 L CB -1.176 40.922 42.059 0.065 0.000 0.896 73 L HN 0.977 nan 8.230 nan 0.000 0.432 74 D N -0.931 119.489 120.400 0.034 0.000 2.144 74 D HA -0.223 4.417 4.640 0.000 0.000 0.199 74 D C 1.990 178.293 176.300 0.005 0.000 0.984 74 D CA 1.519 55.527 54.000 0.014 0.000 0.834 74 D CB 0.038 40.841 40.800 0.005 0.000 0.955 74 D HN 0.545 nan 8.370 nan 0.000 0.465 75 E N -0.225 119.986 120.200 0.018 0.000 2.072 75 E HA -0.125 4.226 4.350 0.000 0.000 0.191 75 E C 2.150 178.771 176.600 0.035 0.000 0.985 75 E CA 0.863 57.276 56.400 0.021 0.000 0.801 75 E CB -0.142 29.576 29.700 0.030 0.000 0.750 75 E HN 0.364 nan 8.360 nan 0.000 0.452 76 A N 0.957 123.809 122.820 0.054 0.000 1.877 76 A HA -0.146 4.174 4.320 0.000 0.000 0.216 76 A C 2.508 180.147 177.584 0.091 0.000 1.186 76 A CA 1.189 53.280 52.037 0.089 0.000 0.620 76 A CB -0.701 18.357 19.000 0.098 0.000 0.822 76 A HN 0.115 nan 8.150 nan 0.000 0.443 77 V N 1.172 121.114 119.914 0.047 0.000 2.343 77 V HA -0.250 3.870 4.120 0.000 0.000 0.247 77 V C 2.077 178.023 176.094 -0.246 0.000 1.051 77 V CA 2.054 64.295 62.300 -0.098 0.000 1.036 77 V CB -0.917 30.848 31.823 -0.097 0.000 0.654 77 V HN 0.559 nan 8.190 nan 0.000 0.451 78 N N -0.220 118.400 118.700 -0.134 0.000 2.512 78 N HA -0.092 4.648 4.740 0.000 0.000 0.183 78 N C 1.766 177.224 175.510 -0.087 0.000 1.073 78 N CA 1.438 54.401 53.050 -0.145 0.000 0.911 78 N CB -0.009 38.422 38.487 -0.093 0.000 0.964 78 N HN 0.480 nan 8.380 nan 0.000 0.447 79 T N 0.787 115.350 114.554 0.014 0.000 2.937 79 T HA 0.157 4.507 4.350 0.000 0.000 0.260 79 T C 2.042 176.894 174.700 0.254 0.000 1.051 79 T CA 0.460 62.643 62.100 0.139 0.000 1.141 79 T CB 0.292 69.265 68.868 0.174 0.000 0.879 79 T HN 0.123 nan 8.240 nan 0.000 0.459 80 L N 0.173 121.540 121.223 0.239 0.000 2.316 80 L HA 0.268 4.609 4.340 0.000 0.000 0.207 80 L C 2.519 179.541 176.870 0.252 0.000 1.070 80 L CA 0.536 55.677 54.840 0.501 0.000 0.820 80 L CB -0.447 42.032 42.059 0.700 0.000 0.992 80 L HN 0.095 nan 8.230 nan 0.000 0.466 81 K N 1.070 121.300 120.400 -0.283 0.000 2.074 81 K HA -0.187 4.134 4.320 0.000 0.000 0.209 81 K C -0.537 175.870 176.600 -0.323 0.000 1.048 81 K CA 1.768 57.771 56.287 -0.473 0.000 0.926 81 K CB -0.710 31.281 32.500 -0.849 0.000 0.713 81 K HN 0.158 nan 8.250 nan 0.000 0.444 82 P HA -0.147 nan 4.420 nan 0.000 0.216 82 P C 0.280 177.063 177.300 -0.862 0.000 1.150 82 P CA 1.417 64.034 63.100 -0.804 0.000 0.837 82 P CB -0.099 30.862 31.700 -1.232 0.000 0.786 83 W N -2.600 118.442 121.300 -0.430 0.000 2.576 83 W HA 0.120 4.780 4.660 0.000 0.000 0.275 83 W C 0.663 176.629 176.519 -0.922 0.000 1.241 83 W CA -0.150 56.670 57.345 -0.875 0.000 1.328 83 W CB -0.269 28.196 29.460 -1.659 0.000 1.092 83 W HN -0.130 nan 8.180 nan 0.000 0.586 84 W N 2.048 123.512 121.300 0.273 0.000 1.890 84 W HA 0.249 4.909 4.660 0.000 0.000 0.293 84 W C -1.918 174.765 176.519 0.274 0.000 0.895 84 W CA -1.951 55.543 57.345 0.249 0.000 1.968 84 W CB -0.287 29.333 29.460 0.267 0.000 2.198 84 W HN -0.194 nan 8.180 nan 0.000 0.401 85 P HA -0.138 nan 4.420 nan 0.000 0.221 85 P C 1.747 179.209 177.300 0.270 0.000 1.145 85 P CA 1.739 64.986 63.100 0.245 0.000 0.795 85 P CB 0.177 31.920 31.700 0.072 0.000 0.775 86 G N 0.389 109.318 108.800 0.215 0.000 2.470 86 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 86 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 86 G C 1.490 176.420 174.900 0.050 0.000 1.121 86 G CA 0.126 45.293 45.100 0.112 0.000 0.766 86 G HN 0.270 nan 8.290 nan 0.000 0.553 87 L N -0.567 120.715 121.223 0.098 0.000 2.599 87 L HA 0.321 4.661 4.340 0.000 0.000 0.230 87 L C -0.281 176.182 176.870 -0.677 0.000 1.141 87 L CA -0.099 54.598 54.840 -0.237 0.000 0.877 87 L CB -0.102 41.796 42.059 -0.268 0.000 1.009 87 L HN 0.044 nan 8.230 nan 0.000 0.447 88 F N -1.442 118.529 119.950 0.036 0.000 2.565 88 F HA 0.309 4.837 4.527 0.000 0.000 0.313 88 F C -0.094 175.688 175.800 -0.030 0.000 1.091 88 F CA -1.436 56.574 58.000 0.016 0.000 0.915 88 F CB 1.294 40.315 39.000 0.035 0.000 1.208 88 F HN -0.294 nan 8.300 nan 0.000 0.453 89 D N 1.910 122.377 120.400 0.111 0.000 2.485 89 D HA 0.486 5.126 4.640 0.000 0.000 0.229 89 D C 0.674 177.022 176.300 0.079 0.000 1.101 89 D CA 0.902 54.925 54.000 0.038 0.000 0.906 89 D CB 0.479 41.267 40.800 -0.021 0.000 1.019 89 D HN 0.820 nan 8.370 nan 0.000 0.516 90 G N 4.608 113.452 108.800 0.073 0.000 2.536 90 G HA2 -0.351 3.609 3.960 0.000 0.000 0.280 90 G HA3 -0.351 3.609 3.960 0.000 0.000 0.280 90 G C 0.693 175.641 174.900 0.080 0.000 1.152 90 G CA 0.355 45.485 45.100 0.051 0.000 0.970 90 G HN 0.506 nan 8.290 nan 0.000 0.549 91 D N 1.102 121.543 120.400 0.067 0.000 2.339 91 D HA 0.327 4.967 4.640 0.000 0.000 0.217 91 D C 0.909 177.318 176.300 0.181 0.000 1.050 91 D CA 0.946 54.990 54.000 0.072 0.000 0.856 91 D CB 0.240 41.056 40.800 0.027 0.000 0.922 91 D HN 0.391 nan 8.370 nan 0.000 0.518 92 T N 2.314 116.981 114.554 0.187 0.000 2.749 92 T HA 0.308 4.658 4.350 0.000 0.000 0.295 92 T C -2.510 172.334 174.700 0.240 0.000 0.936 92 T CA -1.520 60.694 62.100 0.190 0.000 1.060 92 T CB 1.584 70.512 68.868 0.099 0.000 0.904 92 T HN -0.115 nan 8.240 nan 0.000 0.500 93 P HA 0.236 nan 4.420 nan 0.000 0.271 93 P C 0.051 177.344 177.300 -0.011 0.000 1.220 93 P CA -0.385 62.739 63.100 0.041 0.000 0.768 93 P CB 0.617 32.448 31.700 0.217 0.000 0.848 94 R N 2.134 122.535 120.500 -0.165 0.000 2.560 94 R HA 0.370 4.710 4.340 0.000 0.000 0.270 94 R C 0.202 176.506 176.300 0.007 0.000 1.074 94 R CA -0.984 55.066 56.100 -0.083 0.000 1.140 94 R CB 0.335 30.548 30.300 -0.145 0.000 1.073 94 R HN 0.446 nan 8.270 nan 0.000 0.527 95 L N 2.864 124.062 121.223 -0.042 0.000 2.490 95 L HA 0.036 4.376 4.340 0.000 0.000 0.274 95 L C 0.026 176.972 176.870 0.127 0.000 1.201 95 L CA 0.209 54.974 54.840 -0.124 0.000 0.869 95 L CB 0.015 41.973 42.059 -0.169 0.000 1.123 95 L HN 0.322 nan 8.230 nan 0.000 0.484 96 L N 3.389 124.750 121.223 0.230 0.000 2.292 96 L HA 0.428 4.768 4.340 0.000 0.000 0.284 96 L C 0.688 177.610 176.870 0.086 0.000 1.065 96 L CA -0.503 54.426 54.840 0.147 0.000 0.806 96 L CB 1.297 43.436 42.059 0.134 0.000 1.175 96 L HN 0.706 nan 8.230 nan 0.000 0.431 97 A N 2.371 125.222 122.820 0.050 0.000 2.561 97 A HA 0.069 4.389 4.320 0.000 0.000 0.234 97 A C 0.276 177.862 177.584 0.003 0.000 1.055 97 A CA -0.364 51.682 52.037 0.015 0.000 0.756 97 A CB -0.115 18.892 19.000 0.012 0.000 0.986 97 A HN 0.830 nan 8.150 nan 0.000 0.505 98 C N 1.535 120.829 119.300 -0.010 0.000 2.657 98 C HA 0.453 4.913 4.460 0.000 0.000 0.420 98 C C 1.823 176.798 174.990 -0.026 0.000 1.323 98 C CA 0.947 59.955 59.018 -0.017 0.000 1.894 98 C CB -0.566 27.157 27.740 -0.028 0.000 2.681 98 C HN 1.966 nan 8.230 nan 0.000 0.613 99 G N 2.626 111.410 108.800 -0.027 0.000 2.166 99 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 99 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 99 G C 0.717 175.588 174.900 -0.048 0.000 0.986 99 G CA 0.507 45.587 45.100 -0.033 0.000 0.683 99 G HN 0.865 nan 8.290 nan 0.000 0.527 100 I N -0.076 120.461 120.570 -0.054 0.000 2.423 100 I HA -0.151 4.019 4.170 0.000 0.000 0.254 100 I C 2.693 178.727 176.117 -0.139 0.000 1.151 100 I CA 2.052 63.298 61.300 -0.090 0.000 1.421 100 I CB -0.162 37.785 38.000 -0.089 0.000 1.079 100 I HN 0.413 nan 8.210 nan 0.000 0.431 101 R N 0.763 121.198 120.500 -0.109 0.000 2.103 101 R HA -0.248 4.092 4.340 0.000 0.000 0.242 101 R C 1.752 177.966 176.300 -0.144 0.000 1.142 101 R CA 2.347 58.373 56.100 -0.123 0.000 0.960 101 R CB -0.260 30.018 30.300 -0.036 0.000 0.858 101 R HN 0.353 nan 8.270 nan 0.000 0.439 102 D N -0.373 119.966 120.400 -0.101 0.000 2.178 102 D HA -0.119 4.521 4.640 0.000 0.000 0.201 102 D C 1.845 178.080 176.300 -0.108 0.000 0.980 102 D CA 1.148 55.089 54.000 -0.098 0.000 0.842 102 D CB 0.003 40.768 40.800 -0.058 0.000 0.948 102 D HN 0.123 nan 8.370 nan 0.000 0.472 103 V N 0.742 120.587 119.914 -0.114 0.000 2.453 103 V HA -0.154 3.967 4.120 0.000 0.000 0.247 103 V C 2.537 178.542 176.094 -0.148 0.000 1.048 103 V CA 0.908 63.146 62.300 -0.103 0.000 1.049 103 V CB -0.361 31.407 31.823 -0.092 0.000 0.672 103 V HN 0.215 nan 8.190 nan 0.000 0.457 104 L N -0.944 120.103 121.223 -0.292 0.000 2.046 104 L HA -0.169 4.171 4.340 0.000 0.000 0.208 104 L C 2.480 179.259 176.870 -0.153 0.000 1.077 104 L CA 1.077 55.635 54.840 -0.470 0.000 0.747 104 L CB -0.651 40.888 42.059 -0.867 0.000 0.896 104 L HN 0.296 nan 8.230 nan 0.000 0.432 105 L N 0.220 121.342 121.223 -0.168 0.000 2.042 105 L HA -0.239 4.101 4.340 0.000 0.000 0.210 105 L C 2.638 179.470 176.870 -0.063 0.000 1.076 105 L CA 1.755 56.508 54.840 -0.144 0.000 0.749 105 L CB -0.676 41.232 42.059 -0.252 0.000 0.893 105 L HN 0.300 nan 8.230 nan 0.000 0.432 106 E N -0.860 119.310 120.200 -0.050 0.000 2.077 106 E HA -0.283 4.067 4.350 0.000 0.000 0.193 106 E C 1.750 178.370 176.600 0.035 0.000 0.989 106 E CA 1.513 57.905 56.400 -0.013 0.000 0.800 106 E CB -0.014 29.679 29.700 -0.012 0.000 0.746 106 E HN 0.479 nan 8.360 nan 0.000 0.452 107 D N -0.542 119.914 120.400 0.094 0.000 2.144 107 D HA -0.116 4.524 4.640 0.000 0.000 0.200 107 D C 1.942 178.334 176.300 0.154 0.000 0.978 107 D CA 0.753 54.865 54.000 0.187 0.000 0.833 107 D CB 0.128 41.167 40.800 0.400 0.000 0.961 107 D HN 0.059 nan 8.370 nan 0.000 0.470 108 V N 0.478 120.487 119.914 0.158 0.000 2.332 108 V HA -0.240 3.880 4.120 0.000 0.000 0.248 108 V C 2.442 178.504 176.094 -0.053 0.000 1.055 108 V CA 1.903 64.218 62.300 0.025 0.000 1.038 108 V CB -0.720 31.128 31.823 0.043 0.000 0.651 108 V HN 0.318 nan 8.190 nan 0.000 0.450 109 A N -1.376 121.430 122.820 -0.024 0.000 1.897 109 A HA -0.213 4.107 4.320 0.000 0.000 0.215 109 A C 2.150 179.718 177.584 -0.026 0.000 1.181 109 A CA 1.466 53.483 52.037 -0.033 0.000 0.620 109 A CB -0.403 18.582 19.000 -0.025 0.000 0.821 109 A HN 0.596 nan 8.150 nan 0.000 0.443 110 Q N -0.648 119.149 119.800 -0.005 0.000 2.124 110 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 110 Q C 1.814 177.807 176.000 -0.011 0.000 0.977 110 Q CA 1.391 57.195 55.803 0.002 0.000 0.850 110 Q CB -0.091 28.662 28.738 0.024 0.000 0.901 110 Q HN 0.598 nan 8.270 nan 0.000 0.429 111 R N 0.398 120.881 120.500 -0.030 0.000 2.317 111 R HA 0.047 4.387 4.340 0.000 0.000 0.208 111 R C 0.137 176.369 176.300 -0.113 0.000 0.914 111 R CA 0.037 56.100 56.100 -0.061 0.000 1.060 111 R CB 0.061 30.315 30.300 -0.077 0.000 1.015 111 R HN 0.170 nan 8.270 nan 0.000 0.498 112 N N 1.382 120.017 118.700 -0.108 0.000 2.725 112 N HA -0.200 4.540 4.740 0.000 0.000 0.251 112 N C -0.905 174.477 175.510 -0.212 0.000 1.031 112 N CA 0.424 53.401 53.050 -0.120 0.000 0.720 112 N CB -1.119 37.323 38.487 -0.076 0.000 0.930 112 N HN 0.277 nan 8.380 nan 0.000 0.543 113 I N 0.979 121.343 120.570 -0.342 0.000 2.496 113 I HA 0.147 4.317 4.170 0.000 0.000 0.285 113 I C -1.277 174.597 176.117 -0.405 0.000 1.080 113 I CA -1.568 59.347 61.300 -0.641 0.000 1.404 113 I CB 0.759 38.125 38.000 -1.058 0.000 1.403 113 I HN 0.124 nan 8.210 nan 0.000 0.539 114 P HA 0.160 nan 4.420 nan 0.000 0.249 114 P C -0.935 176.310 177.300 -0.091 0.000 1.737 114 P CA -0.064 62.955 63.100 -0.134 0.000 1.128 114 P CB 0.149 31.821 31.700 -0.047 0.000 1.942 115 L N 2.160 123.328 121.223 -0.091 0.000 2.580 115 L HA 0.341 4.681 4.340 0.000 0.000 0.266 115 L C -0.062 176.822 176.870 0.024 0.000 0.955 115 L CA -0.417 54.420 54.840 -0.006 0.000 0.886 115 L CB 1.917 43.978 42.059 0.005 0.000 1.263 115 L HN 0.169 nan 8.230 nan 0.000 0.406 116 S N 2.111 117.843 115.700 0.053 0.000 2.614 116 S HA 0.183 4.653 4.470 0.000 0.000 0.265 116 S C 1.194 175.870 174.600 0.128 0.000 1.303 116 S CA 0.486 58.729 58.200 0.073 0.000 1.000 116 S CB 0.504 63.744 63.200 0.067 0.000 0.935 116 S HN 0.885 nan 8.310 nan 0.000 0.551 117 H N 1.152 120.233 119.070 0.018 0.000 2.352 117 H HA -0.112 4.444 4.556 0.000 0.000 0.299 117 H C 2.177 177.517 175.328 0.020 0.000 1.097 117 H CA 1.879 57.937 56.048 0.016 0.000 1.311 117 H CB -0.048 29.717 29.762 0.005 0.000 1.377 117 H HN 0.776 nan 8.280 nan 0.000 0.504 118 K N 0.899 121.375 120.400 0.127 0.000 2.032 118 K HA -0.182 4.138 4.320 0.000 0.000 0.209 118 K C 2.318 178.958 176.600 0.067 0.000 1.048 118 K CA 1.774 58.085 56.287 0.040 0.000 0.927 118 K CB -0.008 32.501 32.500 0.016 0.000 0.712 118 K HN 0.122 nan 8.250 nan 0.000 0.441 119 K N 0.213 120.665 120.400 0.086 0.000 2.148 119 K HA -0.136 4.184 4.320 0.000 0.000 0.204 119 K C 2.071 178.743 176.600 0.120 0.000 1.050 119 K CA 1.043 57.385 56.287 0.092 0.000 0.942 119 K CB -0.095 32.461 32.500 0.093 0.000 0.724 119 K HN 0.140 nan 8.250 nan 0.000 0.446 120 L N 1.465 122.775 121.223 0.145 0.000 1.994 120 L HA -0.130 4.210 4.340 0.000 0.000 0.208 120 L C 2.356 179.302 176.870 0.128 0.000 1.071 120 L CA 1.688 56.624 54.840 0.160 0.000 0.745 120 L CB -0.632 41.517 42.059 0.150 0.000 0.892 120 L HN 0.100 nan 8.230 nan 0.000 0.431 121 R N -0.608 119.972 120.500 0.133 0.000 2.083 121 R HA -0.185 4.155 4.340 0.000 0.000 0.237 121 R C 2.459 178.788 176.300 0.048 0.000 1.137 121 R CA 1.949 58.098 56.100 0.081 0.000 0.951 121 R CB -0.165 30.156 30.300 0.035 0.000 0.851 121 R HN 0.390 nan 8.270 nan 0.000 0.434 122 R N -0.393 120.137 120.500 0.050 0.000 2.075 122 R HA -0.065 4.275 4.340 0.000 0.000 0.232 122 R C 2.325 178.656 176.300 0.051 0.000 1.126 122 R CA 1.344 57.468 56.100 0.040 0.000 0.963 122 R CB -0.301 30.023 30.300 0.040 0.000 0.858 122 R HN 0.248 nan 8.270 nan 0.000 0.435 123 A N 0.997 123.864 122.820 0.079 0.000 1.898 123 A HA -0.143 4.177 4.320 0.000 0.000 0.216 123 A C 2.164 179.794 177.584 0.077 0.000 1.181 123 A CA 1.263 53.357 52.037 0.095 0.000 0.620 123 A CB -0.390 18.697 19.000 0.144 0.000 0.819 123 A HN 0.178 nan 8.150 nan 0.000 0.442 124 M N -0.841 118.796 119.600 0.062 0.000 2.159 124 M HA -0.167 4.313 4.480 0.000 0.000 0.263 124 M C 2.174 178.447 176.300 -0.044 0.000 1.063 124 M CA 1.657 56.965 55.300 0.012 0.000 1.110 124 M CB -0.331 32.272 32.600 0.005 0.000 1.374 124 M HN 0.334 nan 8.290 nan 0.000 0.411 125 K N 0.287 120.676 120.400 -0.018 0.000 2.057 125 K HA -0.088 4.232 4.320 0.000 0.000 0.207 125 K C 2.102 178.681 176.600 -0.035 0.000 1.049 125 K CA 1.423 57.692 56.287 -0.030 0.000 0.931 125 K CB -0.229 32.268 32.500 -0.005 0.000 0.714 125 K HN 0.287 nan 8.250 nan 0.000 0.440 126 A N 1.283 124.100 122.820 -0.005 0.000 1.940 126 A HA -0.171 4.149 4.320 0.000 0.000 0.219 126 A C 2.068 179.643 177.584 -0.014 0.000 1.176 126 A CA 1.370 53.412 52.037 0.009 0.000 0.631 126 A CB -0.533 18.489 19.000 0.036 0.000 0.814 126 A HN 0.195 nan 8.150 nan 0.000 0.446 127 I N -0.089 120.456 120.570 -0.043 0.000 2.193 127 I HA -0.196 3.975 4.170 0.000 0.000 0.240 127 I C 2.773 178.671 176.117 -0.364 0.000 1.084 127 I CA 1.795 63.038 61.300 -0.096 0.000 1.365 127 I CB -0.453 37.520 38.000 -0.046 0.000 1.064 127 I HN 0.519 nan 8.210 nan 0.000 0.410 128 T N -1.776 112.455 114.554 -0.538 0.000 3.051 128 T HA -0.074 4.277 4.350 0.000 0.000 0.269 128 T C 1.679 176.235 174.700 -0.240 0.000 1.127 128 T CA 0.738 62.343 62.100 -0.826 0.000 1.107 128 T CB -0.149 68.403 68.868 -0.527 0.000 0.898 128 T HN 0.063 nan 8.240 nan 0.000 0.517 129 R N 1.897 122.335 120.500 -0.104 0.000 2.362 129 R HA 0.327 4.667 4.340 0.000 0.000 0.227 129 R C 0.821 177.142 176.300 0.036 0.000 0.905 129 R CA -0.138 55.963 56.100 0.002 0.000 1.067 129 R CB 0.101 30.408 30.300 0.011 0.000 1.078 129 R HN 0.641 nan 8.270 nan 0.000 0.516 130 S N -0.356 115.371 115.700 0.045 0.000 2.580 130 S HA 0.113 4.583 4.470 0.000 0.000 0.274 130 S C 0.908 175.575 174.600 0.112 0.000 1.329 130 S CA -0.612 57.636 58.200 0.081 0.000 1.036 130 S CB 1.533 64.791 63.200 0.097 0.000 0.919 130 S HN 0.219 nan 8.310 nan 0.000 0.515 131 E N 1.480 121.729 120.200 0.082 0.000 2.085 131 E HA -0.175 4.175 4.350 0.000 0.000 0.194 131 E C 2.114 178.766 176.600 0.087 0.000 0.994 131 E CA 1.451 57.893 56.400 0.070 0.000 0.801 131 E CB -0.291 29.436 29.700 0.045 0.000 0.743 131 E HN 0.774 nan 8.360 nan 0.000 0.453 132 S N -0.005 115.755 115.700 0.100 0.000 2.368 132 S HA -0.222 4.248 4.470 0.000 0.000 0.225 132 S C 1.958 176.631 174.600 0.123 0.000 1.030 132 S CA 1.101 59.360 58.200 0.097 0.000 0.999 132 S CB -0.319 62.940 63.200 0.098 0.000 0.844 132 S HN 0.401 nan 8.310 nan 0.000 0.459 133 Y N 1.694 122.020 120.300 0.043 0.000 2.145 133 Y HA 0.012 4.562 4.550 0.000 0.000 0.286 133 Y C 2.040 177.967 175.900 0.046 0.000 1.145 133 Y CA 1.861 59.989 58.100 0.047 0.000 1.148 133 Y CB -0.373 38.120 38.460 0.055 0.000 0.981 133 Y HN 0.245 nan 8.280 nan 0.000 0.507 134 L N -1.383 119.992 121.223 0.254 0.000 2.083 134 L HA -0.305 4.035 4.340 0.000 0.000 0.209 134 L C 2.526 179.424 176.870 0.048 0.000 1.083 134 L CA 1.237 56.164 54.840 0.145 0.000 0.752 134 L CB -0.819 41.298 42.059 0.097 0.000 0.899 134 L HN 0.353 nan 8.230 nan 0.000 0.433 135 C N -0.301 119.022 119.300 0.037 0.000 2.435 135 C HA -0.071 4.389 4.460 0.000 0.000 0.279 135 C C 2.987 177.970 174.990 -0.012 0.000 1.321 135 C CA 0.671 59.696 59.018 0.012 0.000 1.752 135 C CB -0.999 26.751 27.740 0.017 0.000 1.959 135 C HN 0.594 nan 8.230 nan 0.000 0.500 136 A N -0.436 122.358 122.820 -0.042 0.000 2.167 136 A HA 0.113 4.433 4.320 0.000 0.000 0.214 136 A C 1.331 178.859 177.584 -0.092 0.000 1.151 136 A CA 0.633 52.621 52.037 -0.081 0.000 0.735 136 A CB -0.425 18.490 19.000 -0.141 0.000 0.802 136 A HN 0.635 nan 8.150 nan 0.000 0.467 137 M N 1.627 121.182 119.600 -0.075 0.000 3.237 137 M HA 0.122 4.602 4.480 0.000 0.000 0.266 137 M C -0.713 175.586 176.300 -0.001 0.000 1.456 137 M CA 0.554 55.832 55.300 -0.036 0.000 1.593 137 M CB -0.260 32.357 32.600 0.029 0.000 1.129 137 M HN 0.148 nan 8.290 nan 0.000 0.547 138 K N 1.094 121.485 120.400 -0.014 0.000 2.203 138 K HA 0.687 5.007 4.320 0.000 0.000 0.251 138 K C -0.099 176.498 176.600 -0.006 0.000 0.944 138 K CA -0.789 55.495 56.287 -0.006 0.000 0.829 138 K CB 1.814 34.306 32.500 -0.013 0.000 1.125 138 K HN 0.485 nan 8.250 nan 0.000 0.430 139 A N 1.014 123.834 122.820 0.001 0.000 2.567 139 A HA 0.331 4.652 4.320 0.000 0.000 0.240 139 A C 1.247 178.819 177.584 -0.020 0.000 1.053 139 A CA 1.193 53.230 52.037 0.001 0.000 0.755 139 A CB -0.968 18.035 19.000 0.005 0.000 0.978 139 A HN 0.984 nan 8.150 nan 0.000 0.507 140 G N 0.749 109.534 108.800 -0.024 0.000 2.199 140 G HA2 0.137 4.097 3.960 0.000 0.000 0.254 140 G HA3 0.137 4.097 3.960 0.000 0.000 0.254 140 G C 0.628 175.447 174.900 -0.135 0.000 0.982 140 G CA 0.567 45.614 45.100 -0.089 0.000 0.632 140 G HN 2.226 nan 8.290 nan 0.000 0.529 141 A N -0.633 122.146 122.820 -0.068 0.000 2.332 141 A HA 0.590 4.910 4.320 0.000 0.000 0.258 141 A C 0.838 178.388 177.584 -0.056 0.000 1.087 141 A CA 0.624 52.624 52.037 -0.063 0.000 0.802 141 A CB 0.467 19.442 19.000 -0.041 0.000 1.042 141 A HN 1.090 nan 8.150 nan 0.000 0.489 142 C N 1.129 120.387 119.300 -0.070 0.000 2.350 142 C HA 0.584 5.044 4.460 0.000 0.000 0.348 142 C C 0.803 175.658 174.990 -0.224 0.000 1.260 142 C CA -0.595 58.328 59.018 -0.159 0.000 1.966 142 C CB 0.163 27.664 27.740 -0.398 0.000 2.380 142 C HN 0.875 nan 8.230 nan 0.000 0.535 143 R N 1.178 121.542 120.500 -0.226 0.000 2.428 143 R HA 0.580 4.920 4.340 0.000 0.000 0.294 143 R C -1.487 174.642 176.300 -0.285 0.000 1.000 143 R CA -0.287 55.735 56.100 -0.131 0.000 0.960 143 R CB 1.093 31.362 30.300 -0.052 0.000 1.076 143 R HN 0.671 nan 8.270 nan 0.000 0.475 144 Y N 0.248 120.555 120.300 0.011 0.000 2.485 144 Y HA 0.191 4.741 4.550 0.000 0.000 0.345 144 Y C 0.182 176.095 175.900 0.022 0.000 0.998 144 Y CA -1.053 57.060 58.100 0.022 0.000 1.059 144 Y CB 1.507 39.967 38.460 -0.000 0.000 1.234 144 Y HN 0.654 nan 8.280 nan 0.000 0.461 145 D N -1.856 118.672 120.400 0.214 0.000 2.487 145 D HA 0.154 4.794 4.640 0.000 0.000 0.262 145 D C 1.088 177.483 176.300 0.158 0.000 1.130 145 D CA -0.348 53.738 54.000 0.144 0.000 1.038 145 D CB 0.370 41.254 40.800 0.139 0.000 1.142 145 D HN 0.571 nan 8.370 nan 0.000 0.575 146 T N -2.774 111.859 114.554 0.131 0.000 2.929 146 T HA -0.153 4.197 4.350 0.000 0.000 0.271 146 T C 1.008 175.818 174.700 0.183 0.000 1.085 146 T CA 1.183 63.391 62.100 0.180 0.000 1.125 146 T CB -0.497 68.517 68.868 0.242 0.000 0.874 146 T HN 0.548 nan 8.240 nan 0.000 0.494 147 E N 0.802 121.114 120.200 0.186 0.000 2.489 147 E HA 0.366 4.717 4.350 0.000 0.000 0.193 147 E C 1.498 178.068 176.600 -0.050 0.000 1.057 147 E CA 0.122 56.598 56.400 0.126 0.000 0.866 147 E CB -0.103 29.764 29.700 0.278 0.000 0.916 147 E HN 0.660 nan 8.360 nan 0.000 0.500 148 G N 0.743 109.560 108.800 0.028 0.000 2.157 148 G HA2 -0.299 3.662 3.960 0.000 0.000 0.248 148 G HA3 -0.299 3.662 3.960 0.000 0.000 0.248 148 G C -0.237 174.685 174.900 0.036 0.000 0.979 148 G CA -0.258 44.841 45.100 -0.001 0.000 0.650 148 G HN 0.265 nan 8.290 nan 0.000 0.529 149 Y N -0.245 120.164 120.300 0.183 0.000 2.304 149 Y HA 0.461 5.012 4.550 0.000 0.000 0.327 149 Y C 1.118 177.054 175.900 0.059 0.000 1.209 149 Y CA -0.641 57.530 58.100 0.117 0.000 1.299 149 Y CB 1.381 39.874 38.460 0.054 0.000 1.249 149 Y HN 0.036 nan 8.280 nan 0.000 0.519 150 V N 2.859 122.831 119.914 0.096 0.000 2.488 150 V HA 0.036 4.156 4.120 0.000 0.000 0.277 150 V C 0.759 176.808 176.094 -0.075 0.000 1.046 150 V CA 0.375 62.564 62.300 -0.185 0.000 0.986 150 V CB 0.893 32.613 31.823 -0.171 0.000 0.989 150 V HN 1.075 nan 8.190 nan 0.000 0.475 151 T N 1.336 115.824 114.554 -0.111 0.000 3.023 151 T HA 0.315 4.666 4.350 0.000 0.000 0.249 151 T C 0.346 174.957 174.700 -0.149 0.000 1.050 151 T CA 0.007 62.053 62.100 -0.090 0.000 1.088 151 T CB 0.476 69.316 68.868 -0.047 0.000 0.946 151 T HN 0.585 nan 8.240 nan 0.000 0.480 152 E N -0.630 119.467 120.200 -0.172 0.000 2.437 152 E HA 0.497 4.847 4.350 0.000 0.000 0.280 152 E C -1.652 174.879 176.600 -0.114 0.000 1.044 152 E CA -0.762 55.517 56.400 -0.201 0.000 0.826 152 E CB 1.394 31.032 29.700 -0.104 0.000 1.358 152 E HN 0.496 nan 8.360 nan 0.000 0.459 153 H N 0.423 119.446 119.070 -0.078 0.000 2.495 153 H HA 0.395 4.951 4.556 0.000 0.000 0.348 153 H C -0.209 175.088 175.328 -0.052 0.000 1.113 153 H CA -1.262 54.742 56.048 -0.074 0.000 1.195 153 H CB 1.144 30.871 29.762 -0.058 0.000 1.521 153 H HN 0.198 nan 8.280 nan 0.000 0.509 154 I N 3.005 123.620 120.570 0.075 0.000 2.752 154 I HA -0.097 4.073 4.170 0.000 0.000 0.289 154 I C 1.151 177.291 176.117 0.039 0.000 1.197 154 I CA 0.492 61.814 61.300 0.036 0.000 1.432 154 I CB 0.017 38.026 38.000 0.015 0.000 1.359 154 I HN 0.639 nan 8.210 nan 0.000 0.571 155 S N 5.778 121.496 115.700 0.031 0.000 2.681 155 S HA 0.258 4.728 4.470 0.000 0.000 0.270 155 S C 0.777 175.396 174.600 0.030 0.000 1.209 155 S CA -0.624 57.593 58.200 0.027 0.000 0.988 155 S CB 1.395 64.605 63.200 0.016 0.000 1.006 155 S HN 0.596 nan 8.310 nan 0.000 0.558 156 Q N 0.120 119.935 119.800 0.026 0.000 2.124 156 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 156 Q C 1.721 177.745 176.000 0.040 0.000 0.977 156 Q CA 1.671 57.491 55.803 0.028 0.000 0.850 156 Q CB -0.278 28.473 28.738 0.021 0.000 0.901 156 Q HN 0.751 nan 8.270 nan 0.000 0.429 157 E N 1.029 121.252 120.200 0.038 0.000 2.106 157 E HA -0.158 4.192 4.350 0.000 0.000 0.192 157 E C 1.566 178.218 176.600 0.086 0.000 0.984 157 E CA 1.008 57.438 56.400 0.050 0.000 0.806 157 E CB 0.036 29.752 29.700 0.027 0.000 0.750 157 E HN 0.360 nan 8.360 nan 0.000 0.458 158 E N 0.282 120.526 120.200 0.074 0.000 2.152 158 E HA -0.175 4.175 4.350 0.000 0.000 0.192 158 E C 1.968 178.682 176.600 0.190 0.000 0.983 158 E CA 0.816 57.289 56.400 0.122 0.000 0.818 158 E CB 0.039 29.776 29.700 0.063 0.000 0.758 158 E HN 0.327 nan 8.360 nan 0.000 0.467 159 E N 0.659 120.925 120.200 0.110 0.000 2.072 159 E HA -0.159 4.192 4.350 0.000 0.000 0.191 159 E C 2.040 178.688 176.600 0.079 0.000 0.985 159 E CA 0.934 57.383 56.400 0.081 0.000 0.801 159 E CB 0.200 29.927 29.700 0.045 0.000 0.750 159 E HN 0.034 nan 8.360 nan 0.000 0.452 160 V N 0.780 120.745 119.914 0.086 0.000 2.358 160 V HA -0.251 3.869 4.120 0.000 0.000 0.246 160 V C 2.177 178.320 176.094 0.082 0.000 1.047 160 V CA 2.044 64.385 62.300 0.068 0.000 1.035 160 V CB -0.760 31.103 31.823 0.066 0.000 0.658 160 V HN 0.460 nan 8.190 nan 0.000 0.452 161 Y N 1.656 121.968 120.300 0.020 0.000 2.128 161 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 161 Y C 2.334 178.254 175.900 0.033 0.000 1.154 161 Y CA 1.851 59.967 58.100 0.025 0.000 1.149 161 Y CB -0.632 37.844 38.460 0.028 0.000 0.976 161 Y HN 0.136 nan 8.280 nan 0.000 0.505 162 A N 0.945 123.710 122.820 -0.092 0.000 1.902 162 A HA -0.094 4.226 4.320 0.000 0.000 0.217 162 A C 2.452 179.944 177.584 -0.154 0.000 1.181 162 A CA 1.954 53.888 52.037 -0.173 0.000 0.623 162 A CB -1.570 17.470 19.000 0.065 0.000 0.818 162 A HN 0.692 nan 8.150 nan 0.000 0.443 163 A N -0.603 122.172 122.820 -0.076 0.000 1.902 163 A HA -0.192 4.128 4.320 0.000 0.000 0.217 163 A C 2.100 179.636 177.584 -0.081 0.000 1.181 163 A CA 1.849 53.854 52.037 -0.053 0.000 0.623 163 A CB -0.448 18.540 19.000 -0.021 0.000 0.818 163 A HN 0.521 nan 8.150 nan 0.000 0.443 164 E N -0.178 119.956 120.200 -0.110 0.000 2.072 164 E HA -0.177 4.173 4.350 0.000 0.000 0.191 164 E C 2.140 178.654 176.600 -0.144 0.000 0.985 164 E CA 0.750 57.087 56.400 -0.104 0.000 0.801 164 E CB -0.179 29.472 29.700 -0.081 0.000 0.750 164 E HN 0.343 nan 8.360 nan 0.000 0.452 165 R N 0.672 121.011 120.500 -0.269 0.000 2.081 165 R HA -0.120 4.220 4.340 0.000 0.000 0.235 165 R C 2.459 178.688 176.300 -0.119 0.000 1.131 165 R CA 0.577 56.533 56.100 -0.240 0.000 0.960 165 R CB -1.361 28.688 30.300 -0.418 0.000 0.856 165 R HN 0.239 nan 8.270 nan 0.000 0.436 166 L N 1.653 122.814 121.223 -0.103 0.000 2.079 166 L HA -0.192 4.148 4.340 0.000 0.000 0.210 166 L C 1.751 178.604 176.870 -0.029 0.000 1.081 166 L CA 2.146 56.960 54.840 -0.043 0.000 0.752 166 L CB -0.771 41.270 42.059 -0.031 0.000 0.896 166 L HN 0.159 nan 8.230 nan 0.000 0.433 167 D N -1.132 119.246 120.400 -0.038 0.000 2.123 167 D HA -0.210 4.430 4.640 0.000 0.000 0.196 167 D C 1.915 178.207 176.300 -0.014 0.000 0.992 167 D CA 1.305 55.291 54.000 -0.023 0.000 0.833 167 D CB 0.141 40.926 40.800 -0.025 0.000 0.954 167 D HN 0.168 nan 8.370 nan 0.000 0.455 168 K N 0.141 120.530 120.400 -0.018 0.000 2.116 168 K HA 0.010 4.330 4.320 0.000 0.000 0.203 168 K C 2.149 178.758 176.600 0.016 0.000 1.052 168 K CA 0.238 56.525 56.287 0.001 0.000 0.952 168 K CB -0.334 32.165 32.500 -0.002 0.000 0.729 168 K HN 0.294 nan 8.250 nan 0.000 0.446 169 I N 1.413 121.988 120.570 0.008 0.000 2.208 169 I HA -0.231 3.939 4.170 0.000 0.000 0.245 169 I C 2.211 178.341 176.117 0.022 0.000 1.097 169 I CA 1.292 62.607 61.300 0.025 0.000 1.363 169 I CB -0.778 37.234 38.000 0.019 0.000 1.051 169 I HN 0.180 nan 8.210 nan 0.000 0.413 170 R N 0.240 120.746 120.500 0.009 0.000 2.096 170 R HA -0.116 4.224 4.340 0.000 0.000 0.235 170 R C 2.405 178.704 176.300 -0.003 0.000 1.127 170 R CA 0.999 57.100 56.100 0.003 0.000 0.968 170 R CB -0.215 30.085 30.300 -0.001 0.000 0.861 170 R HN 0.409 nan 8.270 nan 0.000 0.440 171 R N 0.616 121.119 120.500 0.004 0.000 2.081 171 R HA -0.143 4.197 4.340 0.000 0.000 0.235 171 R C 2.336 178.635 176.300 -0.002 0.000 1.131 171 R CA 1.468 57.569 56.100 0.003 0.000 0.960 171 R CB -0.222 30.088 30.300 0.017 0.000 0.856 171 R HN 0.343 nan 8.270 nan 0.000 0.436 172 Q N 0.263 120.084 119.800 0.035 0.000 2.084 172 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 172 Q C 1.787 177.733 176.000 -0.090 0.000 0.978 172 Q CA 1.230 57.069 55.803 0.060 0.000 0.844 172 Q CB -0.096 28.763 28.738 0.202 0.000 0.898 172 Q HN 0.294 nan 8.270 nan 0.000 0.426 173 N N 0.558 119.234 118.700 -0.041 0.000 2.166 173 N HA -0.110 4.630 4.740 0.000 0.000 0.186 173 N C 1.538 176.989 175.510 -0.099 0.000 1.019 173 N CA 1.090 54.102 53.050 -0.064 0.000 0.856 173 N CB -0.106 38.369 38.487 -0.020 0.000 0.993 173 N HN 0.201 nan 8.380 nan 0.000 0.426 174 R N 0.241 120.693 120.500 -0.079 0.000 2.115 174 R HA 0.079 4.419 4.340 0.000 0.000 0.230 174 R C 2.142 178.372 176.300 -0.116 0.000 1.111 174 R CA 0.643 56.698 56.100 -0.076 0.000 0.976 174 R CB -0.213 30.059 30.300 -0.047 0.000 0.870 174 R HN 0.259 nan 8.270 nan 0.000 0.445 175 I N 1.483 121.950 120.570 -0.171 0.000 2.202 175 I HA -0.297 3.873 4.170 0.000 0.000 0.242 175 I C 2.549 178.462 176.117 -0.340 0.000 1.091 175 I CA 1.386 62.544 61.300 -0.236 0.000 1.368 175 I CB -0.212 37.624 38.000 -0.274 0.000 1.058 175 I HN 0.166 nan 8.210 nan 0.000 0.410 176 K N 1.680 121.795 120.400 -0.475 0.000 2.217 176 K HA -0.038 4.282 4.320 0.000 0.000 0.202 176 K C 2.037 178.530 176.600 -0.178 0.000 1.051 176 K CA 1.235 57.285 56.287 -0.394 0.000 0.952 176 K CB -0.173 32.074 32.500 -0.422 0.000 0.736 176 K HN 0.211 nan 8.250 nan 0.000 0.453 177 A N 1.878 124.616 122.820 -0.136 0.000 1.898 177 A HA -0.182 4.138 4.320 0.000 0.000 0.216 177 A C 2.120 179.664 177.584 -0.067 0.000 1.181 177 A CA 1.548 53.538 52.037 -0.078 0.000 0.620 177 A CB -0.534 18.430 19.000 -0.060 0.000 0.819 177 A HN 0.607 nan 8.150 nan 0.000 0.442 178 E N -0.066 120.088 120.200 -0.077 0.000 2.051 178 E HA -0.155 4.196 4.350 0.000 0.000 0.192 178 E C 1.929 178.499 176.600 -0.050 0.000 0.991 178 E CA 1.104 57.471 56.400 -0.056 0.000 0.799 178 E CB -0.216 29.451 29.700 -0.055 0.000 0.748 178 E HN 0.614 nan 8.360 nan 0.000 0.449 179 L N 0.586 121.768 121.223 -0.068 0.000 2.083 179 L HA -0.203 4.137 4.340 0.000 0.000 0.209 179 L C 2.795 179.648 176.870 -0.029 0.000 1.083 179 L CA 1.100 55.914 54.840 -0.044 0.000 0.752 179 L CB -0.395 41.632 42.059 -0.052 0.000 0.899 179 L HN 0.225 nan 8.230 nan 0.000 0.433 180 Q N 0.416 120.193 119.800 -0.037 0.000 2.124 180 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 180 Q C 2.192 178.183 176.000 -0.016 0.000 0.977 180 Q CA 1.978 57.768 55.803 -0.021 0.000 0.850 180 Q CB -0.279 28.445 28.738 -0.024 0.000 0.901 180 Q HN 0.425 nan 8.270 nan 0.000 0.429 181 A N -0.620 122.188 122.820 -0.021 0.000 1.933 181 A HA -0.124 4.196 4.320 0.000 0.000 0.218 181 A C 2.270 179.848 177.584 -0.011 0.000 1.175 181 A CA 1.554 53.582 52.037 -0.015 0.000 0.628 181 A CB -0.779 18.210 19.000 -0.018 0.000 0.814 181 A HN 0.262 nan 8.150 nan 0.000 0.444 182 V N -0.191 119.717 119.914 -0.011 0.000 2.287 182 V HA -0.235 3.885 4.120 0.000 0.000 0.248 182 V C 2.449 178.541 176.094 -0.002 0.000 1.053 182 V CA 1.822 64.119 62.300 -0.006 0.000 1.027 182 V CB -0.702 31.119 31.823 -0.005 0.000 0.646 182 V HN 0.485 nan 8.190 nan 0.000 0.447 183 L N -0.484 120.738 121.223 -0.002 0.000 2.141 183 L HA -0.027 4.313 4.340 0.000 0.000 0.209 183 L C 1.122 177.992 176.870 0.001 0.000 1.094 183 L CA 1.187 56.027 54.840 0.001 0.000 0.763 183 L CB -1.163 40.898 42.059 0.004 0.000 0.908 183 L HN 0.376 nan 8.230 nan 0.000 0.437 184 D N 0.000 120.399 120.400 -0.002 0.000 6.856 184 D HA 0.000 4.640 4.640 0.000 0.000 0.175 184 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 184 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683