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 2qkk_1_R DATA FIRST_RESID 135 DATA SEQUENCE HMGDFVVVYT DGCCSSNGRR RPRAGIGVYW GPGHPLNVGI RLPGRQTNQR DATA SEQUENCE AEIHAACKAI EQAKTQNINK LVLYTNSMFT INGITNWVQG WKKNGWKTSA DATA SEQUENCE GKEVINKEDF VALERLTQGM DIQWMHVPGH SGFIGNEEAD RLAREGAK 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 135 H HA 0.000 nan 4.556 nan 0.000 0.296 135 H C 0.000 175.402 175.328 0.124 0.000 0.993 135 H CA 0.000 56.118 56.048 0.117 0.000 1.023 135 H CB 0.000 29.828 29.762 0.109 0.000 1.292 136 M N 3.455 123.236 119.600 0.302 0.000 3.265 136 M HA -0.005 4.478 4.480 0.006 0.000 0.371 136 M C 0.327 176.761 176.300 0.223 0.000 1.795 136 M CA 1.481 56.907 55.300 0.210 0.000 1.483 136 M CB -1.021 31.681 32.600 0.170 0.000 1.837 136 M HN 0.619 nan 8.290 nan 0.000 0.483 137 G N 4.668 113.582 108.800 0.191 0.000 2.292 137 G HA2 -0.253 3.711 3.960 0.006 0.000 0.221 137 G HA3 -0.253 3.711 3.960 0.006 0.000 0.221 137 G C 0.149 175.205 174.900 0.260 0.000 0.657 137 G CA 0.129 45.344 45.100 0.192 0.000 1.036 137 G HN 0.977 nan 8.290 nan 0.000 0.309 138 D N -0.568 119.899 120.400 0.112 0.000 2.527 138 D HA -0.224 4.420 4.640 0.006 0.000 0.160 138 D C 0.777 176.990 176.300 -0.146 0.000 1.646 138 D CA 2.456 56.430 54.000 -0.044 0.000 1.652 138 D CB -1.202 39.520 40.800 -0.131 0.000 1.337 138 D HN 0.632 nan 8.370 nan 0.000 0.432 139 F N 0.754 120.707 119.950 0.005 0.000 2.411 139 F HA 0.421 4.951 4.527 0.005 0.000 0.355 139 F C 0.888 176.699 175.800 0.018 0.000 1.117 139 F CA -0.656 57.340 58.000 -0.007 0.000 1.139 139 F CB 1.229 40.210 39.000 -0.032 0.000 1.120 139 F HN -0.250 nan 8.300 nan 0.000 0.493 140 V N 5.541 125.543 119.914 0.146 0.000 2.686 140 V HA 0.364 4.488 4.120 0.006 0.000 0.295 140 V C -0.403 175.786 176.094 0.158 0.000 1.055 140 V CA -0.307 62.074 62.300 0.134 0.000 1.050 140 V CB 1.464 33.378 31.823 0.152 0.000 0.984 140 V HN 0.492 nan 8.190 nan 0.000 0.482 141 V N 6.554 126.593 119.914 0.209 0.000 2.483 141 V HA 0.580 4.703 4.120 0.006 0.000 0.295 141 V C -0.162 175.812 176.094 -0.200 0.000 1.035 141 V CA -0.291 62.048 62.300 0.066 0.000 0.896 141 V CB 1.723 33.655 31.823 0.182 0.000 0.986 141 V HN 0.706 nan 8.190 nan 0.000 0.447 142 V N 5.392 125.020 119.914 -0.477 0.000 2.841 142 V HA 0.604 4.728 4.120 0.006 0.000 0.310 142 V C -1.719 174.015 176.094 -0.601 0.000 1.090 142 V CA -0.509 61.323 62.300 -0.780 0.000 0.930 142 V CB 2.339 33.386 31.823 -1.294 0.000 1.014 142 V HN 0.759 nan 8.190 nan 0.000 0.425 143 Y N 2.959 123.117 120.300 -0.238 0.000 2.360 143 Y HA 0.721 5.274 4.550 0.005 0.000 0.337 143 Y C 0.555 176.398 175.900 -0.095 0.000 1.039 143 Y CA -0.360 57.692 58.100 -0.080 0.000 1.109 143 Y CB 2.245 40.677 38.460 -0.047 0.000 1.201 143 Y HN 0.683 nan 8.280 nan 0.000 0.458 144 T N -0.229 114.388 114.554 0.105 0.000 2.971 144 T HA 0.530 4.884 4.350 0.006 0.000 0.304 144 T C -1.610 173.150 174.700 0.100 0.000 1.038 144 T CA -0.750 61.397 62.100 0.078 0.000 1.007 144 T CB 1.879 70.781 68.868 0.057 0.000 1.055 144 T HN 0.498 nan 8.240 nan 0.000 0.451 145 D N 1.252 121.702 120.400 0.085 0.000 2.671 145 D HA 0.687 5.331 4.640 0.006 0.000 0.232 145 D C 0.230 176.574 176.300 0.073 0.000 1.114 145 D CA -0.119 53.923 54.000 0.069 0.000 0.858 145 D CB 2.163 42.986 40.800 0.038 0.000 1.544 145 D HN 0.908 nan 8.370 nan 0.000 0.471 146 G N 0.101 108.945 108.800 0.072 0.000 2.521 146 G HA2 0.593 4.556 3.960 0.006 0.000 0.323 146 G HA3 0.593 4.556 3.960 0.006 0.000 0.323 146 G C -1.005 173.930 174.900 0.058 0.000 1.211 146 G CA -0.520 44.626 45.100 0.076 0.000 0.979 146 G HN 0.679 nan 8.290 nan 0.000 0.490 147 C N -0.588 118.746 119.300 0.057 0.000 3.094 147 C HA 0.550 5.014 4.460 0.006 0.000 0.414 147 C C -0.828 174.189 174.990 0.045 0.000 0.993 147 C CA -1.017 58.029 59.018 0.047 0.000 1.217 147 C CB 0.240 28.006 27.740 0.043 0.000 1.603 147 C HN 0.987 nan 8.230 nan 0.000 0.564 148 C N 7.157 126.482 119.300 0.041 0.000 3.328 148 C HA 0.652 5.116 4.460 0.006 0.000 0.230 148 C C 0.663 175.671 174.990 0.031 0.000 1.232 148 C CA 0.197 59.236 59.018 0.036 0.000 1.431 148 C CB -1.032 26.730 27.740 0.036 0.000 1.818 148 C HN 1.337 nan 8.230 nan 0.000 0.484 149 S N 2.818 118.536 115.700 0.029 0.000 2.550 149 S HA 0.182 4.656 4.470 0.006 0.000 0.285 149 S C 0.599 175.212 174.600 0.022 0.000 1.326 149 S CA 0.991 59.207 58.200 0.026 0.000 1.037 149 S CB 0.594 63.808 63.200 0.023 0.000 0.838 149 S HN 2.127 nan 8.310 nan 0.000 0.519 150 S N 0.836 116.548 115.700 0.020 0.000 3.356 150 S HA -0.251 4.223 4.470 0.006 0.000 0.376 150 S C -0.214 174.395 174.600 0.016 0.000 0.924 150 S CA 0.676 58.886 58.200 0.016 0.000 1.316 150 S CB -1.941 61.267 63.200 0.013 0.000 0.922 150 S HN 1.065 nan 8.310 nan 0.000 0.553 151 N N 1.444 120.154 118.700 0.017 0.000 2.456 151 N HA 0.580 5.324 4.740 0.006 0.000 0.288 151 N C 0.834 176.351 175.510 0.011 0.000 1.059 151 N CA 0.884 53.943 53.050 0.015 0.000 0.946 151 N CB 1.094 39.592 38.487 0.018 0.000 1.150 151 N HN 0.978 nan 8.380 nan 0.000 0.479 152 G N 1.862 110.666 108.800 0.007 0.000 2.147 152 G HA2 -0.249 3.714 3.960 0.006 0.000 0.244 152 G HA3 -0.249 3.714 3.960 0.006 0.000 0.244 152 G C -0.072 174.831 174.900 0.005 0.000 1.005 152 G CA 0.625 45.727 45.100 0.004 0.000 0.713 152 G HN 0.730 nan 8.290 nan 0.000 0.515 153 R N -2.428 118.076 120.500 0.006 0.000 3.080 153 R HA 0.750 5.093 4.340 0.006 0.000 0.248 153 R C 1.296 177.599 176.300 0.006 0.000 1.324 153 R CA -1.018 55.085 56.100 0.006 0.000 1.036 153 R CB 0.357 30.662 30.300 0.007 0.000 1.360 153 R HN -0.037 nan 8.270 nan 0.000 0.479 154 R N 0.849 121.352 120.500 0.005 0.000 2.113 154 R HA -0.050 4.294 4.340 0.006 0.000 0.231 154 R C 0.371 176.674 176.300 0.006 0.000 1.129 154 R CA 1.692 57.795 56.100 0.005 0.000 0.915 154 R CB -0.446 29.857 30.300 0.005 0.000 0.837 154 R HN 0.244 nan 8.270 nan 0.000 0.430 155 R N 0.342 120.846 120.500 0.007 0.000 2.287 155 R HA 0.332 4.676 4.340 0.006 0.000 0.316 155 R C -2.489 173.817 176.300 0.009 0.000 1.050 155 R CA -1.656 54.449 56.100 0.007 0.000 0.983 155 R CB 1.291 31.595 30.300 0.007 0.000 1.140 155 R HN 0.115 nan 8.270 nan 0.000 0.528 156 P HA 0.345 nan 4.420 nan 0.000 0.284 156 P C -0.774 176.535 177.300 0.014 0.000 1.253 156 P CA -0.408 62.700 63.100 0.013 0.000 0.800 156 P CB 1.253 32.961 31.700 0.013 0.000 0.961 157 R N 1.235 121.745 120.500 0.017 0.000 2.473 157 R HA 0.771 5.115 4.340 0.006 0.000 0.303 157 R C -0.570 175.743 176.300 0.022 0.000 1.002 157 R CA -0.698 55.412 56.100 0.017 0.000 0.884 157 R CB 0.760 31.070 30.300 0.017 0.000 1.173 157 R HN 0.649 nan 8.270 nan 0.000 0.464 158 A N 1.037 123.871 122.820 0.023 0.000 2.324 158 A HA 0.964 5.288 4.320 0.006 0.000 0.330 158 A C 0.477 178.079 177.584 0.030 0.000 1.165 158 A CA -0.235 51.821 52.037 0.030 0.000 0.813 158 A CB 1.584 20.604 19.000 0.034 0.000 1.197 158 A HN 1.615 nan 8.150 nan 0.000 0.484 159 G N 0.152 108.975 108.800 0.039 0.000 2.680 159 G HA2 0.621 4.584 3.960 0.006 0.000 0.290 159 G HA3 0.621 4.584 3.960 0.006 0.000 0.290 159 G C -1.205 173.728 174.900 0.055 0.000 1.355 159 G CA -0.509 44.615 45.100 0.041 0.000 0.903 159 G HN 0.500 nan 8.290 nan 0.000 0.474 160 I N -0.038 120.568 120.570 0.060 0.000 2.646 160 I HA 0.747 4.920 4.170 0.006 0.000 0.299 160 I C 0.428 176.592 176.117 0.079 0.000 1.036 160 I CA -0.710 60.637 61.300 0.077 0.000 1.074 160 I CB 1.512 39.563 38.000 0.086 0.000 1.258 160 I HN 0.731 nan 8.210 nan 0.000 0.430 161 G N 2.468 111.320 108.800 0.086 0.000 2.667 161 G HA2 0.627 4.591 3.960 0.006 0.000 0.298 161 G HA3 0.627 4.591 3.960 0.006 0.000 0.298 161 G C -1.922 173.037 174.900 0.099 0.000 1.377 161 G CA -0.678 44.476 45.100 0.090 0.000 0.964 161 G HN 0.530 nan 8.290 nan 0.000 0.493 162 V N 2.017 122.002 119.914 0.119 0.000 2.739 162 V HA 0.624 4.747 4.120 0.006 0.000 0.293 162 V C -2.230 173.937 176.094 0.121 0.000 1.199 162 V CA -0.900 61.451 62.300 0.086 0.000 0.931 162 V CB 1.082 32.955 31.823 0.084 0.000 1.052 162 V HN 0.941 nan 8.190 nan 0.000 0.441 163 Y N 6.307 126.557 120.300 -0.084 0.000 2.342 163 Y HA 0.607 5.160 4.550 0.005 0.000 0.334 163 Y C -0.131 175.646 175.900 -0.205 0.000 1.067 163 Y CA -0.127 57.952 58.100 -0.035 0.000 1.128 163 Y CB 2.112 40.575 38.460 0.005 0.000 1.200 163 Y HN 0.808 nan 8.280 nan 0.000 0.464 164 W N 3.397 124.391 121.300 -0.510 0.000 2.870 164 W HA 0.548 5.211 4.660 0.005 0.000 0.358 164 W C 0.362 176.646 176.519 -0.393 0.000 1.043 164 W CA 0.467 57.571 57.345 -0.402 0.000 1.692 164 W CB 0.938 29.941 29.460 -0.760 0.000 1.100 164 W HN 0.958 nan 8.180 nan 0.000 0.557 165 G N -0.450 107.731 108.800 -1.031 0.000 2.347 165 G HA2 0.029 3.992 3.960 0.006 0.000 0.477 165 G HA3 0.029 3.992 3.960 0.006 0.000 0.477 165 G C -3.154 171.514 174.900 -0.388 0.000 1.349 165 G CA -1.510 43.235 45.100 -0.592 0.000 1.000 165 G HN -0.408 nan 8.290 nan 0.000 0.605 166 P HA 0.353 nan 4.420 nan 0.000 0.264 166 P C 1.031 178.385 177.300 0.090 0.000 1.193 166 P CA 1.922 65.106 63.100 0.140 0.000 0.763 166 P CB 0.772 32.550 31.700 0.130 0.000 0.810 167 G N 1.982 110.848 108.800 0.110 0.000 2.361 167 G HA2 -0.277 3.686 3.960 0.006 0.000 0.294 167 G HA3 -0.277 3.686 3.960 0.006 0.000 0.294 167 G C 0.290 175.235 174.900 0.075 0.000 1.004 167 G CA -0.009 45.140 45.100 0.082 0.000 0.870 167 G HN 0.736 nan 8.290 nan 0.000 0.510 168 H N 1.006 120.071 119.070 -0.008 0.000 2.767 168 H HA 0.250 4.809 4.556 0.006 0.000 0.316 168 H C -0.728 174.587 175.328 -0.021 0.000 1.059 168 H CA -1.351 54.684 56.048 -0.021 0.000 1.461 168 H CB 1.543 31.299 29.762 -0.011 0.000 1.475 168 H HN 0.126 nan 8.280 nan 0.000 0.531 169 P HA -0.139 nan 4.420 nan 0.000 0.231 169 P C 0.792 178.181 177.300 0.149 0.000 1.154 169 P CA 0.594 63.772 63.100 0.130 0.000 0.762 169 P CB 0.449 32.142 31.700 -0.011 0.000 0.790 170 L N -1.158 120.196 121.223 0.218 0.000 2.664 170 L HA 0.218 4.562 4.340 0.006 0.000 0.233 170 L C 0.535 177.451 176.870 0.076 0.000 1.113 170 L CA 0.060 54.821 54.840 -0.132 0.000 0.896 170 L CB -0.919 40.597 42.059 -0.904 0.000 1.163 170 L HN -0.191 nan 8.230 nan 0.000 0.497 171 N N 0.768 119.565 118.700 0.163 0.000 2.418 171 N HA 0.055 4.798 4.740 0.006 0.000 0.277 171 N C -0.443 175.168 175.510 0.169 0.000 1.317 171 N CA 0.306 53.484 53.050 0.213 0.000 0.922 171 N CB 0.618 39.222 38.487 0.194 0.000 1.194 171 N HN -0.152 nan 8.380 nan 0.000 0.485 172 V N 0.513 120.537 119.914 0.183 0.000 2.513 172 V HA 0.731 4.855 4.120 0.006 0.000 0.299 172 V C 0.832 176.997 176.094 0.119 0.000 1.035 172 V CA -0.852 61.529 62.300 0.135 0.000 0.889 172 V CB 1.981 33.884 31.823 0.133 0.000 0.988 172 V HN 0.670 nan 8.190 nan 0.000 0.440 173 G N 5.106 113.961 108.800 0.091 0.000 3.712 173 G HA2 0.602 4.566 3.960 0.006 0.000 0.327 173 G HA3 0.602 4.566 3.960 0.006 0.000 0.327 173 G C -0.701 174.235 174.900 0.061 0.000 1.566 173 G CA -0.264 44.882 45.100 0.077 0.000 0.953 173 G HN 0.780 nan 8.290 nan 0.000 0.488 174 I N -1.702 118.904 120.570 0.059 0.000 2.750 174 I HA 0.784 4.958 4.170 0.006 0.000 0.308 174 I C 0.005 176.145 176.117 0.037 0.000 1.016 174 I CA -1.560 59.767 61.300 0.045 0.000 1.098 174 I CB 1.977 40.003 38.000 0.042 0.000 1.279 174 I HN 0.200 nan 8.210 nan 0.000 0.454 175 R N 2.958 123.473 120.500 0.025 0.000 2.500 175 R HA 0.475 4.818 4.340 0.006 0.000 0.275 175 R C -1.055 175.247 176.300 0.004 0.000 1.051 175 R CA -0.728 55.383 56.100 0.018 0.000 1.088 175 R CB 1.249 31.557 30.300 0.013 0.000 1.063 175 R HN 0.743 nan 8.270 nan 0.000 0.511 176 L N 6.178 127.401 121.223 -0.000 0.000 2.278 176 L HA 0.387 4.730 4.340 0.006 0.000 0.287 176 L C -2.141 174.702 176.870 -0.045 0.000 1.072 176 L CA -1.729 53.094 54.840 -0.029 0.000 0.819 176 L CB 1.056 43.109 42.059 -0.010 0.000 1.176 176 L HN 0.580 nan 8.230 nan 0.000 0.435 177 P HA 0.469 nan 4.420 nan 0.000 0.278 177 P C -0.117 177.134 177.300 -0.082 0.000 1.238 177 P CA 0.189 63.248 63.100 -0.068 0.000 0.794 177 P CB 1.350 33.005 31.700 -0.074 0.000 0.955 178 G N 1.973 110.746 108.800 -0.045 0.000 2.655 178 G HA2 -0.116 3.848 3.960 0.006 0.000 0.680 178 G HA3 -0.116 3.848 3.960 0.006 0.000 0.680 178 G C -0.582 174.312 174.900 -0.010 0.000 1.302 178 G CA -0.532 44.551 45.100 -0.029 0.000 0.872 178 G HN 0.950 nan 8.290 nan 0.000 0.540 179 R N -0.138 120.366 120.500 0.006 0.000 2.522 179 R HA 0.411 4.754 4.340 0.006 0.000 0.284 179 R C -0.131 176.181 176.300 0.019 0.000 1.032 179 R CA 0.060 56.168 56.100 0.013 0.000 1.049 179 R CB 0.473 30.783 30.300 0.018 0.000 0.956 179 R HN 0.414 nan 8.270 nan 0.000 0.422 180 Q N 2.601 122.410 119.800 0.015 0.000 2.325 180 Q HA 0.136 4.479 4.340 0.006 0.000 0.256 180 Q C -0.846 175.169 176.000 0.025 0.000 1.142 180 Q CA 0.548 56.363 55.803 0.020 0.000 0.902 180 Q CB 1.155 29.901 28.738 0.015 0.000 1.350 180 Q HN 0.805 nan 8.270 nan 0.000 0.449 181 T N -0.522 114.054 114.554 0.035 0.000 3.041 181 T HA 0.292 4.646 4.350 0.006 0.000 0.321 181 T C 0.794 175.522 174.700 0.047 0.000 1.184 181 T CA -0.899 61.221 62.100 0.034 0.000 1.050 181 T CB 0.956 69.841 68.868 0.029 0.000 1.159 181 T HN 0.468 nan 8.240 nan 0.000 0.469 182 N N 3.228 121.951 118.700 0.038 0.000 2.043 182 N HA -0.345 4.399 4.740 0.006 0.000 0.195 182 N C 1.446 177.000 175.510 0.074 0.000 1.052 182 N CA 1.977 55.056 53.050 0.049 0.000 0.891 182 N CB -0.986 37.522 38.487 0.035 0.000 1.078 182 N HN 0.768 nan 8.380 nan 0.000 0.532 183 Q N 0.590 120.426 119.800 0.060 0.000 2.135 183 Q HA -0.298 4.045 4.340 0.006 0.000 0.218 183 Q C 2.249 178.352 176.000 0.171 0.000 1.058 183 Q CA 2.332 58.209 55.803 0.124 0.000 0.926 183 Q CB -0.941 27.802 28.738 0.009 0.000 1.065 183 Q HN 0.635 nan 8.270 nan 0.000 0.433 184 R N 0.077 120.669 120.500 0.153 0.000 2.112 184 R HA -0.195 4.148 4.340 0.006 0.000 0.242 184 R C 2.296 178.734 176.300 0.231 0.000 1.137 184 R CA 1.800 58.016 56.100 0.193 0.000 0.944 184 R CB -0.337 30.071 30.300 0.179 0.000 0.857 184 R HN 0.374 nan 8.270 nan 0.000 0.435 185 A N 0.427 123.344 122.820 0.163 0.000 1.873 185 A HA -0.207 4.117 4.320 0.006 0.000 0.215 185 A C 1.952 179.625 177.584 0.150 0.000 1.186 185 A CA 1.666 53.793 52.037 0.151 0.000 0.616 185 A CB -0.625 18.433 19.000 0.097 0.000 0.823 185 A HN 0.457 nan 8.150 nan 0.000 0.442 186 E N 0.335 120.611 120.200 0.127 0.000 2.055 186 E HA -0.249 4.104 4.350 0.006 0.000 0.209 186 E C 1.882 178.547 176.600 0.109 0.000 1.036 186 E CA 2.203 58.676 56.400 0.122 0.000 0.849 186 E CB -0.448 29.337 29.700 0.141 0.000 0.767 186 E HN 0.721 nan 8.360 nan 0.000 0.461 187 I N -1.403 119.206 120.570 0.065 0.000 2.252 187 I HA -0.233 3.940 4.170 0.006 0.000 0.245 187 I C 2.030 178.123 176.117 -0.040 0.000 1.102 187 I CA 1.653 62.923 61.300 -0.049 0.000 1.385 187 I CB -0.513 37.313 38.000 -0.290 0.000 1.064 187 I HN 0.160 nan 8.210 nan 0.000 0.414 188 H N 1.526 120.614 119.070 0.030 0.000 2.489 188 H HA -0.026 4.534 4.556 0.006 0.000 0.295 188 H C 2.386 177.755 175.328 0.069 0.000 1.082 188 H CA 1.479 57.554 56.048 0.046 0.000 1.295 188 H CB 0.040 29.826 29.762 0.041 0.000 1.380 188 H HN 0.590 nan 8.280 nan 0.000 0.548 189 A N 0.680 123.605 122.820 0.176 0.000 1.969 189 A HA -0.036 4.288 4.320 0.006 0.000 0.218 189 A C 2.676 180.337 177.584 0.127 0.000 1.169 189 A CA 1.330 53.451 52.037 0.141 0.000 0.635 189 A CB -0.513 18.559 19.000 0.120 0.000 0.810 189 A HN 0.421 nan 8.150 nan 0.000 0.445 190 A N -0.893 122.011 122.820 0.139 0.000 1.897 190 A HA -0.104 4.220 4.320 0.006 0.000 0.215 190 A C 2.299 179.971 177.584 0.146 0.000 1.181 190 A CA 1.494 53.635 52.037 0.173 0.000 0.620 190 A CB -1.230 17.973 19.000 0.339 0.000 0.821 190 A HN 0.571 nan 8.150 nan 0.000 0.443 191 C N -0.441 118.939 119.300 0.133 0.000 2.413 191 C HA -0.113 4.351 4.460 0.006 0.000 0.278 191 C C 2.712 177.784 174.990 0.137 0.000 1.224 191 C CA 1.656 60.751 59.018 0.128 0.000 1.732 191 C CB -0.880 26.930 27.740 0.117 0.000 2.050 191 C HN 0.716 nan 8.230 nan 0.000 0.463 192 K N 1.727 122.219 120.400 0.154 0.000 2.127 192 K HA -0.150 4.173 4.320 0.006 0.000 0.208 192 K C 1.824 178.518 176.600 0.155 0.000 1.047 192 K CA 2.093 58.466 56.287 0.144 0.000 0.927 192 K CB -0.625 31.959 32.500 0.141 0.000 0.716 192 K HN 0.446 nan 8.250 nan 0.000 0.450 193 A N 1.021 123.927 122.820 0.144 0.000 1.824 193 A HA -0.119 4.205 4.320 0.006 0.000 0.215 193 A C 2.207 179.904 177.584 0.189 0.000 1.209 193 A CA 1.951 54.089 52.037 0.169 0.000 0.614 193 A CB -1.011 17.996 19.000 0.012 0.000 0.852 193 A HN 0.331 nan 8.150 nan 0.000 0.447 194 I N -0.273 120.352 120.570 0.092 0.000 2.130 194 I HA -0.425 3.748 4.170 0.006 0.000 0.241 194 I C 2.634 178.809 176.117 0.096 0.000 1.023 194 I CA 2.424 63.767 61.300 0.072 0.000 1.293 194 I CB -0.721 37.309 38.000 0.051 0.000 1.001 194 I HN 0.688 nan 8.210 nan 0.000 0.407 195 E N 0.945 121.203 120.200 0.097 0.000 2.033 195 E HA -0.331 4.023 4.350 0.006 0.000 0.199 195 E C 2.263 178.904 176.600 0.069 0.000 1.011 195 E CA 1.861 58.309 56.400 0.080 0.000 0.815 195 E CB -0.218 29.534 29.700 0.086 0.000 0.755 195 E HN 0.468 nan 8.360 nan 0.000 0.451 196 Q N -0.265 119.594 119.800 0.097 0.000 2.096 196 Q HA -0.278 4.066 4.340 0.006 0.000 0.208 196 Q C 2.183 178.174 176.000 -0.014 0.000 0.993 196 Q CA 1.931 57.766 55.803 0.054 0.000 0.862 196 Q CB -0.297 28.522 28.738 0.135 0.000 0.915 196 Q HN 0.460 nan 8.270 nan 0.000 0.416 197 A N 0.803 123.670 122.820 0.079 0.000 1.908 197 A HA -0.259 4.065 4.320 0.006 0.000 0.218 197 A C 2.248 179.823 177.584 -0.016 0.000 1.181 197 A CA 2.466 54.523 52.037 0.033 0.000 0.627 197 A CB -1.090 18.046 19.000 0.226 0.000 0.818 197 A HN 0.451 nan 8.150 nan 0.000 0.445 198 K N -0.402 120.004 120.400 0.009 0.000 2.113 198 K HA -0.202 4.121 4.320 0.006 0.000 0.208 198 K C 2.260 178.844 176.600 -0.028 0.000 1.047 198 K CA 2.663 58.947 56.287 -0.005 0.000 0.928 198 K CB -2.143 30.363 32.500 0.010 0.000 0.716 198 K HN 0.942 nan 8.250 nan 0.000 0.446 199 T N -1.043 113.489 114.554 -0.038 0.000 2.699 199 T HA -0.211 4.142 4.350 0.006 0.000 0.268 199 T C 1.824 176.481 174.700 -0.072 0.000 1.036 199 T CA 1.522 63.591 62.100 -0.051 0.000 1.147 199 T CB -0.282 68.550 68.868 -0.060 0.000 0.862 199 T HN 0.431 nan 8.240 nan 0.000 0.446 200 Q N 1.574 121.310 119.800 -0.106 0.000 2.515 200 Q HA 0.140 4.483 4.340 0.006 0.000 0.214 200 Q C 0.567 176.518 176.000 -0.083 0.000 0.971 200 Q CA 0.119 55.852 55.803 -0.118 0.000 0.952 200 Q CB -0.813 27.812 28.738 -0.188 0.000 0.999 200 Q HN 0.682 nan 8.270 nan 0.000 0.524 201 N N -0.250 118.413 118.700 -0.061 0.000 2.714 201 N HA -0.242 4.501 4.740 0.006 0.000 0.250 201 N C -0.452 175.028 175.510 -0.051 0.000 1.117 201 N CA 0.437 53.459 53.050 -0.048 0.000 0.719 201 N CB -1.279 37.181 38.487 -0.047 0.000 1.081 201 N HN 0.249 nan 8.380 nan 0.000 0.557 202 I N 2.403 122.944 120.570 -0.050 0.000 2.331 202 I HA 0.149 4.323 4.170 0.006 0.000 0.292 202 I C 1.153 177.249 176.117 -0.035 0.000 0.998 202 I CA -0.805 60.469 61.300 -0.044 0.000 1.267 202 I CB 1.010 38.995 38.000 -0.025 0.000 1.386 202 I HN 0.112 nan 8.210 nan 0.000 0.476 203 N N 6.730 125.393 118.700 -0.061 0.000 2.205 203 N HA 0.069 4.813 4.740 0.006 0.000 0.201 203 N C -0.934 174.525 175.510 -0.085 0.000 1.128 203 N CA -0.227 52.786 53.050 -0.060 0.000 0.867 203 N CB 0.149 38.599 38.487 -0.063 0.000 0.996 203 N HN 0.639 nan 8.380 nan 0.000 0.503 204 K N 0.711 121.039 120.400 -0.120 0.000 2.588 204 K HA 0.505 4.829 4.320 0.006 0.000 0.250 204 K C -1.125 175.460 176.600 -0.026 0.000 0.972 204 K CA -0.885 55.312 56.287 -0.150 0.000 0.821 204 K CB 1.691 33.898 32.500 -0.489 0.000 1.249 204 K HN 0.112 nan 8.250 nan 0.000 0.442 205 L N -0.881 120.421 121.223 0.131 0.000 2.466 205 L HA 0.694 5.038 4.340 0.006 0.000 0.258 205 L C -1.152 175.722 176.870 0.007 0.000 0.973 205 L CA -1.374 53.546 54.840 0.133 0.000 0.826 205 L CB 2.025 44.094 42.059 0.016 0.000 1.372 205 L HN 0.327 nan 8.230 nan 0.000 0.409 206 V N 2.908 122.779 119.914 -0.071 0.000 2.432 206 V HA 0.296 4.419 4.120 0.006 0.000 0.271 206 V C 0.057 175.896 176.094 -0.424 0.000 1.046 206 V CA -0.050 62.052 62.300 -0.330 0.000 0.945 206 V CB 1.183 32.797 31.823 -0.348 0.000 0.992 206 V HN 0.588 nan 8.190 nan 0.000 0.471 207 L N 6.468 127.372 121.223 -0.531 0.000 2.301 207 L HA 0.491 4.835 4.340 0.006 0.000 0.278 207 L C -0.918 175.756 176.870 -0.327 0.000 1.022 207 L CA -0.305 54.255 54.840 -0.468 0.000 0.854 207 L CB 0.561 42.228 42.059 -0.653 0.000 1.226 207 L HN 0.544 nan 8.230 nan 0.000 0.429 208 Y N 2.723 122.842 120.300 -0.302 0.000 2.316 208 Y HA 0.511 5.064 4.550 0.005 0.000 0.331 208 Y C 0.698 176.584 175.900 -0.023 0.000 1.083 208 Y CA -0.040 57.969 58.100 -0.152 0.000 1.206 208 Y CB 1.693 40.016 38.460 -0.228 0.000 1.195 208 Y HN 0.401 nan 8.280 nan 0.000 0.497 209 T N 2.369 117.041 114.554 0.196 0.000 2.982 209 T HA 0.174 4.527 4.350 0.006 0.000 0.321 209 T C 0.153 174.890 174.700 0.063 0.000 1.229 209 T CA -1.001 61.190 62.100 0.152 0.000 1.044 209 T CB 0.555 69.538 68.868 0.192 0.000 1.184 209 T HN 0.720 nan 8.240 nan 0.000 0.477 210 N N 1.964 120.668 118.700 0.006 0.000 2.461 210 N HA 0.051 4.795 4.740 0.006 0.000 0.188 210 N C 0.548 176.119 175.510 0.101 0.000 1.134 210 N CA -0.106 52.879 53.050 -0.108 0.000 0.878 210 N CB 0.196 38.621 38.487 -0.104 0.000 0.972 210 N HN 0.304 nan 8.380 nan 0.000 0.456 211 S N 0.787 116.578 115.700 0.152 0.000 2.416 211 S HA 0.201 4.674 4.470 0.006 0.000 0.302 211 S C 1.120 175.860 174.600 0.233 0.000 1.120 211 S CA -0.575 57.745 58.200 0.201 0.000 1.067 211 S CB -0.007 63.306 63.200 0.189 0.000 1.057 211 S HN 0.144 nan 8.310 nan 0.000 0.518 212 M N 6.013 125.765 119.600 0.253 0.000 2.084 212 M HA -0.022 4.462 4.480 0.006 0.000 0.259 212 M C 1.428 177.806 176.300 0.130 0.000 1.072 212 M CA 1.788 57.177 55.300 0.149 0.000 1.107 212 M CB -0.932 31.730 32.600 0.104 0.000 1.299 212 M HN 0.819 nan 8.290 nan 0.000 0.413 213 F N 0.486 120.507 119.950 0.119 0.000 2.050 213 F HA -0.397 4.133 4.527 0.006 0.000 0.294 213 F C 2.082 178.022 175.800 0.234 0.000 1.113 213 F CA 2.645 60.806 58.000 0.269 0.000 1.225 213 F CB -1.396 37.792 39.000 0.313 0.000 0.953 213 F HN 0.257 nan 8.300 nan 0.000 0.501 214 T N 2.154 116.764 114.554 0.093 0.000 2.544 214 T HA -0.277 4.077 4.350 0.006 0.000 0.264 214 T C 2.063 176.572 174.700 -0.318 0.000 1.096 214 T CA 2.504 64.510 62.100 -0.157 0.000 1.181 214 T CB -0.801 68.019 68.868 -0.080 0.000 0.864 214 T HN 0.343 nan 8.240 nan 0.000 0.415 215 I N 1.290 121.669 120.570 -0.318 0.000 2.044 215 I HA -0.306 3.868 4.170 0.006 0.000 0.234 215 I C 2.557 178.329 176.117 -0.574 0.000 1.031 215 I CA 1.802 62.805 61.300 -0.494 0.000 1.305 215 I CB -0.698 37.163 38.000 -0.232 0.000 1.026 215 I HN 0.362 nan 8.210 nan 0.000 0.392 216 N N 0.230 118.577 118.700 -0.587 0.000 2.133 216 N HA -0.207 4.537 4.740 0.006 0.000 0.193 216 N C 1.714 176.455 175.510 -1.281 0.000 1.012 216 N CA 1.185 53.613 53.050 -1.037 0.000 0.871 216 N CB -0.192 37.515 38.487 -1.301 0.000 1.011 216 N HN 0.509 nan 8.380 nan 0.000 0.435 217 G N 1.177 109.545 108.800 -0.720 0.000 2.679 217 G HA2 -0.230 3.734 3.960 0.006 0.000 0.214 217 G HA3 -0.230 3.734 3.960 0.006 0.000 0.214 217 G C 1.334 175.973 174.900 -0.436 0.000 1.315 217 G CA 0.625 45.499 45.100 -0.376 0.000 0.836 217 G HN 0.257 nan 8.290 nan 0.000 0.580 218 I N 1.660 122.104 120.570 -0.210 0.000 2.236 218 I HA -0.232 3.942 4.170 0.006 0.000 0.249 218 I C 2.953 178.849 176.117 -0.368 0.000 1.102 218 I CA 2.774 63.914 61.300 -0.268 0.000 1.365 218 I CB -0.477 37.252 38.000 -0.452 0.000 1.051 218 I HN 0.383 nan 8.210 nan 0.000 0.420 219 T N -2.495 111.758 114.554 -0.502 0.000 2.937 219 T HA -0.056 4.298 4.350 0.006 0.000 0.260 219 T C 1.872 176.367 174.700 -0.341 0.000 1.051 219 T CA 1.241 63.120 62.100 -0.369 0.000 1.141 219 T CB -0.403 68.254 68.868 -0.353 0.000 0.879 219 T HN 0.527 nan 8.240 nan 0.000 0.459 220 N N -1.124 117.291 118.700 -0.475 0.000 2.672 220 N HA 0.040 4.783 4.740 0.006 0.000 0.229 220 N C 1.560 176.812 175.510 -0.429 0.000 1.043 220 N CA 0.181 52.971 53.050 -0.434 0.000 0.932 220 N CB 0.079 38.270 38.487 -0.493 0.000 1.500 220 N HN 0.309 nan 8.380 nan 0.000 0.445 221 W N 2.837 123.712 121.300 -0.707 0.000 2.329 221 W HA -0.125 4.539 4.660 0.007 0.000 0.324 221 W C 2.414 178.060 176.519 -1.455 0.000 1.222 221 W CA 1.442 58.075 57.345 -1.188 0.000 1.270 221 W CB -1.394 27.092 29.460 -1.624 0.000 1.167 221 W HN 0.007 nan 8.180 nan 0.000 0.467 222 V N -0.031 119.264 119.914 -1.032 0.000 2.428 222 V HA -0.370 3.754 4.120 0.006 0.000 0.255 222 V C 2.091 177.922 176.094 -0.439 0.000 1.080 222 V CA 2.395 64.317 62.300 -0.629 0.000 1.083 222 V CB -1.568 30.116 31.823 -0.230 0.000 0.665 222 V HN 0.301 nan 8.190 nan 0.000 0.461 223 Q N 1.141 120.724 119.800 -0.363 0.000 2.096 223 Q HA -0.183 4.161 4.340 0.006 0.000 0.208 223 Q C 2.411 178.275 176.000 -0.228 0.000 0.993 223 Q CA 2.198 57.863 55.803 -0.231 0.000 0.862 223 Q CB -0.607 28.012 28.738 -0.198 0.000 0.915 223 Q HN 0.791 nan 8.270 nan 0.000 0.416 224 G N -0.708 107.906 108.800 -0.311 0.000 2.453 224 G HA2 -0.153 3.811 3.960 0.006 0.000 0.215 224 G HA3 -0.153 3.811 3.960 0.006 0.000 0.215 224 G C 0.740 175.523 174.900 -0.195 0.000 1.147 224 G CA 0.024 44.988 45.100 -0.227 0.000 0.802 224 G HN 0.255 nan 8.290 nan 0.000 0.535 225 W N 2.078 123.069 121.300 -0.515 0.000 2.342 225 W HA -0.036 4.627 4.660 0.006 0.000 0.297 225 W C 2.499 178.356 176.519 -1.103 0.000 1.213 225 W CA 1.338 58.153 57.345 -0.883 0.000 1.251 225 W CB -0.471 28.201 29.460 -1.315 0.000 1.136 225 W HN 0.417 nan 8.180 nan 0.000 0.526 226 K N 0.352 120.425 120.400 -0.544 0.000 2.525 226 K HA 0.018 4.342 4.320 0.006 0.000 0.192 226 K C 1.274 177.884 176.600 0.015 0.000 1.029 226 K CA 1.004 57.229 56.287 -0.103 0.000 1.029 226 K CB -0.144 32.417 32.500 0.102 0.000 0.814 226 K HN -0.035 nan 8.250 nan 0.000 0.503 227 K N 0.417 120.782 120.400 -0.058 0.000 2.450 227 K HA 0.050 4.374 4.320 0.006 0.000 0.206 227 K C 0.514 177.117 176.600 0.005 0.000 1.148 227 K CA 0.430 56.713 56.287 -0.007 0.000 1.014 227 K CB 0.561 33.043 32.500 -0.029 0.000 0.966 227 K HN 0.461 nan 8.250 nan 0.000 0.566 228 N N -0.973 117.723 118.700 -0.008 0.000 2.187 228 N HA 0.062 4.806 4.740 0.006 0.000 0.212 228 N C 0.579 176.125 175.510 0.061 0.000 1.152 228 N CA 0.219 53.281 53.050 0.019 0.000 0.872 228 N CB 1.179 39.673 38.487 0.012 0.000 1.025 228 N HN 0.007 nan 8.380 nan 0.000 0.514 229 G N 0.556 109.430 108.800 0.124 0.000 2.212 229 G HA2 -0.268 3.696 3.960 0.006 0.000 0.255 229 G HA3 -0.268 3.696 3.960 0.006 0.000 0.255 229 G C -0.438 174.659 174.900 0.329 0.000 1.062 229 G CA -0.270 44.979 45.100 0.249 0.000 0.815 229 G HN 0.439 nan 8.290 nan 0.000 0.497 230 W N -1.247 120.044 121.300 -0.015 0.000 6.691 230 W HA -0.201 4.463 4.660 0.006 0.000 0.427 230 W C 1.078 177.466 176.519 -0.219 0.000 1.730 230 W CA 1.101 58.355 57.345 -0.153 0.000 1.093 230 W CB -1.551 27.810 29.460 -0.165 0.000 2.949 230 W HN 0.637 nan 8.180 nan 0.000 1.461 231 K N -0.881 119.483 120.400 -0.060 0.000 2.750 231 K HA 0.785 5.109 4.320 0.006 0.000 0.272 231 K C 0.643 177.162 176.600 -0.135 0.000 0.975 231 K CA -0.225 56.020 56.287 -0.070 0.000 1.410 231 K CB 1.409 33.901 32.500 -0.014 0.000 3.286 231 K HN -0.028 nan 8.250 nan 0.000 1.039 232 T N -1.352 113.167 114.554 -0.058 0.000 2.646 232 T HA 0.102 4.456 4.350 0.006 0.000 0.297 232 T C -0.396 174.291 174.700 -0.021 0.000 1.363 232 T CA -0.450 61.626 62.100 -0.039 0.000 1.056 232 T CB 0.686 69.506 68.868 -0.079 0.000 1.779 232 T HN 0.326 nan 8.240 nan 0.000 0.459 233 S N 0.629 116.308 115.700 -0.035 0.000 2.650 233 S HA 0.455 4.929 4.470 0.006 0.000 0.219 233 S C 0.839 175.424 174.600 -0.024 0.000 0.960 233 S CA 0.455 58.638 58.200 -0.030 0.000 0.925 233 S CB 0.041 63.218 63.200 -0.038 0.000 0.775 233 S HN 0.895 nan 8.310 nan 0.000 0.525 234 A N -0.351 122.453 122.820 -0.026 0.000 2.554 234 A HA 0.618 4.942 4.320 0.006 0.000 0.266 234 A C 1.262 178.833 177.584 -0.021 0.000 0.938 234 A CA 0.223 52.246 52.037 -0.022 0.000 1.045 234 A CB -0.500 18.485 19.000 -0.024 0.000 1.198 234 A HN 0.663 nan 8.150 nan 0.000 0.528 235 G N 0.574 109.362 108.800 -0.022 0.000 2.302 235 G HA2 -0.342 3.622 3.960 0.006 0.000 0.263 235 G HA3 -0.342 3.622 3.960 0.006 0.000 0.263 235 G C 0.353 175.238 174.900 -0.026 0.000 0.995 235 G CA 0.878 45.967 45.100 -0.018 0.000 0.622 235 G HN 0.633 nan 8.290 nan 0.000 0.538 236 K N 1.971 122.350 120.400 -0.034 0.000 2.436 236 K HA 0.265 4.589 4.320 0.006 0.000 0.282 236 K C 0.390 176.954 176.600 -0.060 0.000 1.044 236 K CA 0.056 56.319 56.287 -0.040 0.000 1.028 236 K CB 0.441 32.917 32.500 -0.040 0.000 0.919 236 K HN 0.564 nan 8.250 nan 0.000 0.474 237 E N 1.722 121.892 120.200 -0.049 0.000 2.465 237 E HA -0.058 4.296 4.350 0.006 0.000 0.260 237 E C -0.174 176.365 176.600 -0.102 0.000 0.980 237 E CA -0.252 56.112 56.400 -0.060 0.000 0.927 237 E CB 0.431 30.112 29.700 -0.032 0.000 0.934 237 E HN 0.208 nan 8.360 nan 0.000 0.459 238 V N 5.198 125.000 119.914 -0.187 0.000 2.678 238 V HA -0.181 3.943 4.120 0.006 0.000 0.304 238 V C 1.500 177.525 176.094 -0.113 0.000 1.086 238 V CA 0.833 62.962 62.300 -0.284 0.000 1.246 238 V CB -0.125 31.331 31.823 -0.612 0.000 0.861 238 V HN 0.673 nan 8.190 nan 0.000 0.491 239 I N 3.541 124.078 120.570 -0.056 0.000 2.676 239 I HA -0.074 4.100 4.170 0.006 0.000 0.259 239 I C 0.930 177.101 176.117 0.090 0.000 1.194 239 I CA 1.093 62.403 61.300 0.016 0.000 1.473 239 I CB -0.237 37.777 38.000 0.023 0.000 1.096 239 I HN 0.703 nan 8.210 nan 0.000 0.443 240 N N 0.368 119.175 118.700 0.179 0.000 2.401 240 N HA 0.065 4.809 4.740 0.006 0.000 0.264 240 N C 1.193 176.921 175.510 0.363 0.000 1.238 240 N CA -0.157 53.083 53.050 0.318 0.000 0.889 240 N CB 0.400 39.233 38.487 0.576 0.000 1.196 240 N HN 0.137 nan 8.380 nan 0.000 0.511 241 K N 1.479 121.989 120.400 0.183 0.000 2.020 241 K HA -0.216 4.108 4.320 0.006 0.000 0.212 241 K C 1.587 178.229 176.600 0.071 0.000 1.050 241 K CA 1.510 57.870 56.287 0.123 0.000 0.929 241 K CB 0.084 32.483 32.500 -0.169 0.000 0.714 241 K HN 0.232 nan 8.250 nan 0.000 0.443 242 E N 0.108 120.322 120.200 0.023 0.000 2.130 242 E HA -0.231 4.123 4.350 0.006 0.000 0.196 242 E C 1.594 178.249 176.600 0.092 0.000 0.998 242 E CA 1.833 58.252 56.400 0.030 0.000 0.806 242 E CB 0.057 29.783 29.700 0.042 0.000 0.738 242 E HN 0.401 nan 8.360 nan 0.000 0.459 243 D N -0.513 119.957 120.400 0.117 0.000 2.084 243 D HA -0.138 4.505 4.640 0.006 0.000 0.196 243 D C 1.785 178.034 176.300 -0.084 0.000 0.985 243 D CA 0.930 54.915 54.000 -0.026 0.000 0.826 243 D CB -0.365 40.395 40.800 -0.066 0.000 0.978 243 D HN 0.200 nan 8.370 nan 0.000 0.456 244 F N 1.096 121.120 119.950 0.123 0.000 2.234 244 F HA -0.132 4.398 4.527 0.006 0.000 0.299 244 F C 2.490 178.422 175.800 0.220 0.000 1.087 244 F CA 0.486 58.603 58.000 0.195 0.000 1.340 244 F CB -0.419 38.819 39.000 0.396 0.000 1.031 244 F HN -0.186 nan 8.300 nan 0.000 0.500 245 V N -0.335 119.802 119.914 0.372 0.000 2.379 245 V HA -0.255 3.868 4.120 0.006 0.000 0.245 245 V C 2.596 178.788 176.094 0.163 0.000 1.044 245 V CA 1.527 63.983 62.300 0.259 0.000 1.036 245 V CB -1.435 30.432 31.823 0.072 0.000 0.664 245 V HN 0.329 nan 8.190 nan 0.000 0.453 246 A N 0.084 122.969 122.820 0.108 0.000 1.948 246 A HA -0.255 4.069 4.320 0.006 0.000 0.220 246 A C 2.196 179.828 177.584 0.080 0.000 1.177 246 A CA 2.481 54.568 52.037 0.084 0.000 0.636 246 A CB -0.547 18.504 19.000 0.084 0.000 0.815 246 A HN 0.491 nan 8.150 nan 0.000 0.449 247 L N -0.354 120.906 121.223 0.060 0.000 2.034 247 L HA -0.052 4.292 4.340 0.006 0.000 0.203 247 L C 2.342 179.307 176.870 0.159 0.000 1.074 247 L CA 2.707 57.601 54.840 0.090 0.000 0.748 247 L CB -0.779 41.303 42.059 0.038 0.000 0.905 247 L HN 0.488 nan 8.230 nan 0.000 0.439 248 E N 0.487 120.804 120.200 0.195 0.000 2.149 248 E HA -0.370 3.983 4.350 0.006 0.000 0.215 248 E C 2.189 178.887 176.600 0.164 0.000 1.055 248 E CA 2.743 59.265 56.400 0.202 0.000 0.870 248 E CB -0.362 29.488 29.700 0.250 0.000 0.764 248 E HN 0.633 nan 8.360 nan 0.000 0.463 249 R N 0.311 120.897 120.500 0.144 0.000 2.083 249 R HA -0.146 4.198 4.340 0.006 0.000 0.237 249 R C 2.693 179.055 176.300 0.104 0.000 1.137 249 R CA 1.931 58.099 56.100 0.113 0.000 0.951 249 R CB -1.066 29.292 30.300 0.096 0.000 0.851 249 R HN 0.252 nan 8.270 nan 0.000 0.434 250 L N 1.254 122.543 121.223 0.109 0.000 2.043 250 L HA -0.177 4.167 4.340 0.006 0.000 0.212 250 L C 2.463 179.395 176.870 0.103 0.000 1.075 250 L CA 1.959 56.859 54.840 0.100 0.000 0.752 250 L CB -0.958 41.165 42.059 0.108 0.000 0.891 250 L HN 0.356 nan 8.230 nan 0.000 0.432 251 T N -1.629 113.009 114.554 0.139 0.000 2.721 251 T HA -0.250 4.103 4.350 0.006 0.000 0.268 251 T C 0.897 175.659 174.700 0.103 0.000 1.038 251 T CA 0.844 63.033 62.100 0.149 0.000 1.145 251 T CB -0.310 68.680 68.868 0.204 0.000 0.858 251 T HN 0.178 nan 8.240 nan 0.000 0.459 252 Q N 0.565 120.421 119.800 0.094 0.000 2.269 252 Q HA 0.376 4.719 4.340 0.006 0.000 0.300 252 Q C 1.048 177.080 176.000 0.053 0.000 1.070 252 Q CA 0.968 56.814 55.803 0.071 0.000 0.957 252 Q CB -0.290 28.489 28.738 0.069 0.000 1.131 252 Q HN 0.546 nan 8.270 nan 0.000 0.377 253 G N 2.987 111.813 108.800 0.042 0.000 2.256 253 G HA2 -0.208 3.756 3.960 0.006 0.000 0.272 253 G HA3 -0.208 3.756 3.960 0.006 0.000 0.272 253 G C -0.347 174.565 174.900 0.020 0.000 1.076 253 G CA 0.183 45.299 45.100 0.027 0.000 0.882 253 G HN 0.384 nan 8.290 nan 0.000 0.497 254 M N -0.766 118.850 119.600 0.027 0.000 2.520 254 M HA 0.374 4.858 4.480 0.006 0.000 0.280 254 M C -1.618 174.696 176.300 0.023 0.000 1.232 254 M CA -0.778 54.532 55.300 0.015 0.000 0.892 254 M CB 2.200 34.811 32.600 0.018 0.000 1.728 254 M HN 0.116 nan 8.290 nan 0.000 0.475 255 D N 2.624 123.032 120.400 0.014 0.000 2.438 255 D HA 0.439 5.082 4.640 0.006 0.000 0.257 255 D C -1.074 175.267 176.300 0.068 0.000 1.148 255 D CA -0.232 53.806 54.000 0.063 0.000 0.902 255 D CB 0.536 41.383 40.800 0.078 0.000 1.062 255 D HN 0.306 nan 8.370 nan 0.000 0.518 256 I N 2.721 123.265 120.570 -0.042 0.000 2.307 256 I HA 0.241 4.414 4.170 0.006 0.000 0.289 256 I C 0.215 176.142 176.117 -0.318 0.000 1.021 256 I CA -0.671 60.459 61.300 -0.283 0.000 1.224 256 I CB 1.143 38.747 38.000 -0.659 0.000 1.376 256 I HN 0.238 nan 8.210 nan 0.000 0.470 257 Q N 5.640 125.265 119.800 -0.293 0.000 2.423 257 Q HA 0.118 4.462 4.340 0.006 0.000 0.235 257 Q C -1.010 174.793 176.000 -0.327 0.000 1.100 257 Q CA -0.200 55.429 55.803 -0.290 0.000 0.908 257 Q CB 0.478 28.948 28.738 -0.447 0.000 1.312 257 Q HN 0.420 nan 8.270 nan 0.000 0.497 258 W N 3.455 124.648 121.300 -0.177 0.000 2.529 258 W HA 0.168 4.832 4.660 0.007 0.000 0.319 258 W C 0.303 176.696 176.519 -0.211 0.000 1.362 258 W CA -0.334 56.904 57.345 -0.178 0.000 1.348 258 W CB 0.213 29.600 29.460 -0.121 0.000 1.403 258 W HN 0.334 nan 8.180 nan 0.000 0.519 259 M N 3.323 122.844 119.600 -0.132 0.000 2.364 259 M HA 0.255 4.738 4.480 0.006 0.000 0.334 259 M C -0.639 175.683 176.300 0.037 0.000 1.107 259 M CA -1.216 53.961 55.300 -0.205 0.000 0.988 259 M CB 1.143 33.266 32.600 -0.795 0.000 1.673 259 M HN 0.427 nan 8.290 nan 0.000 0.441 260 H N 2.803 121.911 119.070 0.064 0.000 2.472 260 H HA 0.842 5.402 4.556 0.006 0.000 0.338 260 H C -1.437 174.011 175.328 0.201 0.000 1.133 260 H CA -0.836 55.291 56.048 0.132 0.000 1.216 260 H CB 1.122 30.925 29.762 0.068 0.000 1.497 260 H HN 0.521 nan 8.280 nan 0.000 0.500 261 V N 1.990 121.546 119.914 -0.598 0.000 2.925 261 V HA 0.601 4.725 4.120 0.006 0.000 0.311 261 V C -2.956 172.856 176.094 -0.470 0.000 1.104 261 V CA -2.590 59.535 62.300 -0.292 0.000 0.954 261 V CB 1.655 33.481 31.823 0.006 0.000 1.022 261 V HN 0.716 nan 8.190 nan 0.000 0.427 262 P HA 0.461 nan 4.420 nan 0.000 0.274 262 P C 0.131 177.391 177.300 -0.067 0.000 1.237 262 P CA 0.374 63.462 63.100 -0.021 0.000 0.793 262 P CB 0.851 32.588 31.700 0.061 0.000 0.977 263 G N -0.986 107.762 108.800 -0.087 0.000 2.491 263 G HA2 0.283 4.246 3.960 0.006 0.000 0.327 263 G HA3 0.283 4.246 3.960 0.006 0.000 0.327 263 G C -0.479 174.355 174.900 -0.110 0.000 1.189 263 G CA -0.536 44.453 45.100 -0.185 0.000 0.956 263 G HN 0.780 nan 8.290 nan 0.000 0.491 264 H N -1.393 117.675 119.070 -0.003 0.000 3.100 264 H HA -0.303 4.256 4.556 0.006 0.000 0.271 264 H C 1.968 177.294 175.328 -0.003 0.000 1.116 264 H CA 0.431 56.477 56.048 -0.003 0.000 1.177 264 H CB -1.257 28.509 29.762 0.006 0.000 1.294 264 H HN 0.546 nan 8.280 nan 0.000 0.334 265 S N -0.461 115.286 115.700 0.079 0.000 2.163 265 S HA 0.220 4.694 4.470 0.006 0.000 0.151 265 S C 1.960 176.580 174.600 0.033 0.000 1.382 265 S CA 0.479 58.706 58.200 0.044 0.000 2.383 265 S CB 0.003 63.215 63.200 0.019 0.000 0.325 265 S HN 0.513 nan 8.310 nan 0.000 0.349 266 G N -1.362 107.452 108.800 0.024 0.000 3.584 266 G HA2 0.255 4.218 3.960 0.006 0.000 0.201 266 G HA3 0.255 4.218 3.960 0.006 0.000 0.201 266 G C -0.271 174.693 174.900 0.106 0.000 1.176 266 G CA -0.471 44.646 45.100 0.028 0.000 0.902 266 G HN 0.478 nan 8.290 nan 0.000 0.678 267 F N 3.532 123.404 119.950 -0.129 0.000 2.410 267 F HA 0.243 4.773 4.527 0.005 0.000 0.349 267 F C 2.031 177.652 175.800 -0.298 0.000 1.117 267 F CA -1.525 56.360 58.000 -0.191 0.000 1.104 267 F CB 0.998 39.883 39.000 -0.191 0.000 1.122 267 F HN -0.077 nan 8.300 nan 0.000 0.483 268 I N 3.471 123.860 120.570 -0.302 0.000 2.151 268 I HA -0.354 3.819 4.170 0.006 0.000 0.236 268 I C 2.361 178.010 176.117 -0.780 0.000 1.000 268 I CA 1.949 62.940 61.300 -0.515 0.000 1.285 268 I CB -2.391 35.268 38.000 -0.569 0.000 0.994 268 I HN 0.753 nan 8.210 nan 0.000 0.396 269 G N 1.907 109.970 108.800 -1.228 0.000 2.867 269 G HA2 -0.471 3.493 3.960 0.006 0.000 0.244 269 G HA3 -0.471 3.493 3.960 0.006 0.000 0.244 269 G C 1.564 175.784 174.900 -1.133 0.000 1.151 269 G CA 1.886 45.731 45.100 -2.091 0.000 0.750 269 G HN 0.621 nan 8.290 nan 0.000 0.652 270 N N 0.816 119.118 118.700 -0.665 0.000 2.043 270 N HA -0.109 4.635 4.740 0.006 0.000 0.193 270 N C 2.240 177.596 175.510 -0.256 0.000 1.037 270 N CA 1.819 54.715 53.050 -0.257 0.000 0.851 270 N CB -0.413 37.993 38.487 -0.134 0.000 1.027 270 N HN 0.632 nan 8.380 nan 0.000 0.422 271 E N 0.259 120.293 120.200 -0.277 0.000 2.095 271 E HA -0.235 4.119 4.350 0.006 0.000 0.212 271 E C 1.761 178.211 176.600 -0.250 0.000 1.044 271 E CA 1.351 57.620 56.400 -0.218 0.000 0.857 271 E CB -0.096 29.474 29.700 -0.216 0.000 0.764 271 E HN 0.386 nan 8.360 nan 0.000 0.462 272 E N -0.053 119.887 120.200 -0.434 0.000 2.077 272 E HA -0.154 4.200 4.350 0.006 0.000 0.193 272 E C 1.972 178.439 176.600 -0.222 0.000 0.989 272 E CA 1.014 57.144 56.400 -0.450 0.000 0.800 272 E CB -0.311 28.721 29.700 -1.113 0.000 0.746 272 E HN 0.287 nan 8.360 nan 0.000 0.452 273 A N 1.296 124.003 122.820 -0.189 0.000 1.877 273 A HA -0.239 4.084 4.320 0.006 0.000 0.216 273 A C 2.066 179.644 177.584 -0.010 0.000 1.186 273 A CA 2.052 54.080 52.037 -0.014 0.000 0.620 273 A CB -0.719 18.303 19.000 0.036 0.000 0.822 273 A HN 0.281 nan 8.150 nan 0.000 0.443 274 D N -0.929 119.444 120.400 -0.044 0.000 2.104 274 D HA -0.203 4.441 4.640 0.006 0.000 0.194 274 D C 2.160 178.456 176.300 -0.007 0.000 0.994 274 D CA 1.511 55.500 54.000 -0.018 0.000 0.830 274 D CB -0.173 40.610 40.800 -0.027 0.000 0.959 274 D HN 0.362 nan 8.370 nan 0.000 0.452 275 R N -0.207 120.275 120.500 -0.030 0.000 2.091 275 R HA -0.129 4.215 4.340 0.006 0.000 0.238 275 R C 2.419 178.726 176.300 0.012 0.000 1.136 275 R CA 1.044 57.136 56.100 -0.014 0.000 0.959 275 R CB -0.384 29.895 30.300 -0.036 0.000 0.856 275 R HN 0.321 nan 8.270 nan 0.000 0.437 276 L N -0.073 121.164 121.223 0.024 0.000 2.072 276 L HA -0.096 4.248 4.340 0.006 0.000 0.205 276 L C 2.700 179.600 176.870 0.051 0.000 1.079 276 L CA 1.193 56.065 54.840 0.053 0.000 0.752 276 L CB -0.455 41.656 42.059 0.087 0.000 0.906 276 L HN 0.262 nan 8.230 nan 0.000 0.436 277 A N 0.157 123.005 122.820 0.047 0.000 1.917 277 A HA -0.266 4.058 4.320 0.006 0.000 0.219 277 A C 2.339 179.948 177.584 0.041 0.000 1.182 277 A CA 1.888 53.955 52.037 0.049 0.000 0.633 277 A CB -0.531 18.498 19.000 0.048 0.000 0.819 277 A HN 0.324 nan 8.150 nan 0.000 0.448 278 R N -0.422 120.099 120.500 0.034 0.000 2.096 278 R HA -0.064 4.279 4.340 0.006 0.000 0.235 278 R C 1.478 177.796 176.300 0.030 0.000 1.127 278 R CA 1.173 57.291 56.100 0.031 0.000 0.968 278 R CB -0.196 30.120 30.300 0.027 0.000 0.861 278 R HN 0.432 nan 8.270 nan 0.000 0.440 279 E N -0.012 120.207 120.200 0.031 0.000 2.533 279 E HA -0.073 4.280 4.350 0.006 0.000 0.203 279 E C 1.409 178.029 176.600 0.034 0.000 1.101 279 E CA 0.668 57.087 56.400 0.031 0.000 0.894 279 E CB 0.065 29.786 29.700 0.036 0.000 0.843 279 E HN 0.488 nan 8.360 nan 0.000 0.552 280 G N 0.183 109.004 108.800 0.035 0.000 2.939 280 G HA2 0.238 4.201 3.960 0.006 0.000 0.210 280 G HA3 0.238 4.201 3.960 0.006 0.000 0.210 280 G C 0.517 175.434 174.900 0.028 0.000 1.160 280 G CA 0.453 45.574 45.100 0.035 0.000 0.770 280 G HN 0.256 nan 8.290 nan 0.000 0.543 281 A N -1.240 121.595 122.820 0.026 0.000 2.380 281 A HA 0.971 5.295 4.320 0.006 0.000 0.315 281 A C -0.119 177.476 177.584 0.019 0.000 1.101 281 A CA 0.303 52.353 52.037 0.021 0.000 0.771 281 A CB 1.691 20.704 19.000 0.022 0.000 1.287 281 A HN 0.884 nan 8.150 nan 0.000 0.436 282 K N 0.000 120.410 120.400 0.016 0.000 2.780 282 K HA 0.000 4.324 4.320 0.006 0.000 0.191 282 K CA 0.000 56.295 56.287 0.014 0.000 0.838 282 K CB 0.000 32.509 32.500 0.015 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543