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 1rmh_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.123 176.094 0.048 0.000 1.182 2 V CA 0.000 62.322 62.300 0.036 0.000 1.235 2 V CB 0.000 31.843 31.823 0.034 0.000 1.184 3 N N 3.883 122.622 118.700 0.064 0.000 2.468 3 N HA 0.240 nan 4.740 nan 0.000 0.265 3 N C -2.188 173.361 175.510 0.065 0.000 1.199 3 N CA -1.143 51.956 53.050 0.082 0.000 0.928 3 N CB 0.258 38.820 38.487 0.125 0.000 1.059 3 N HN 0.004 8.423 8.380 0.066 0.000 0.467 4 P HA -0.015 nan 4.420 nan 0.000 0.269 4 P C -1.468 175.868 177.300 0.060 0.000 1.215 4 P CA -0.288 62.847 63.100 0.059 0.000 0.780 4 P CB 0.678 32.416 31.700 0.064 0.000 0.898 5 T N 2.142 116.739 114.554 0.072 0.000 2.815 5 T HA 0.449 nan 4.350 nan 0.000 0.289 5 T C -1.327 173.449 174.700 0.127 0.000 1.000 5 T CA -0.350 61.797 62.100 0.079 0.000 0.958 5 T CB 1.229 70.134 68.868 0.061 0.000 0.944 5 T HN -0.223 7.949 8.240 0.072 0.110 0.442 6 V N 1.188 121.204 119.914 0.170 0.000 3.096 6 V HA 1.211 nan 4.120 nan 0.000 0.319 6 V C -2.104 174.132 176.094 0.237 0.000 1.103 6 V CA -3.857 58.552 62.300 0.182 0.000 1.016 6 V CB 2.492 34.426 31.823 0.185 0.000 1.090 6 V HN 0.015 8.316 8.190 0.185 0.000 0.449 7 F N -3.892 116.147 119.950 0.150 0.000 2.629 7 F HA 1.000 nan 4.527 nan 0.000 0.316 7 F C -2.383 173.631 175.800 0.355 0.000 1.081 7 F CA -2.992 55.067 58.000 0.097 0.000 0.954 7 F CB 3.520 42.552 39.000 0.054 0.000 1.337 7 F HN 0.037 8.216 8.300 -0.202 0.000 0.474 8 F N -1.341 118.836 119.950 0.378 0.000 2.547 8 F HA 0.469 nan 4.527 nan 0.000 0.316 8 F C -1.505 174.507 175.800 0.354 0.000 1.121 8 F CA -2.894 55.294 58.000 0.313 0.000 0.911 8 F CB 3.079 42.308 39.000 0.380 0.000 1.179 8 F HN 0.543 9.132 8.300 0.482 0.000 0.443 9 D N 3.822 124.517 120.400 0.491 0.000 2.233 9 D HA 0.566 nan 4.640 nan 0.000 0.240 9 D C -1.224 175.218 176.300 0.237 0.000 1.074 9 D CA -0.172 54.016 54.000 0.313 0.000 0.838 9 D CB 1.885 42.844 40.800 0.265 0.000 1.124 9 D HN 0.589 9.228 8.370 0.448 0.000 0.475 10 I N 2.273 122.954 120.570 0.186 0.000 2.498 10 I HA 0.698 nan 4.170 nan 0.000 0.301 10 I C -1.587 174.581 176.117 0.085 0.000 0.984 10 I CA -2.194 59.194 61.300 0.146 0.000 1.204 10 I CB 1.416 39.485 38.000 0.115 0.000 1.362 10 I HN 0.702 8.899 8.210 0.160 0.108 0.471 11 A N 4.993 127.848 122.820 0.058 0.000 2.449 11 A HA 0.689 nan 4.320 nan 0.000 0.302 11 A C -2.222 175.338 177.584 -0.041 0.000 1.048 11 A CA -1.249 50.797 52.037 0.014 0.000 0.708 11 A CB 3.343 22.357 19.000 0.023 0.000 1.274 11 A HN 0.528 8.723 8.150 0.076 0.000 0.410 12 V N 1.481 121.328 119.914 -0.110 0.000 2.370 12 V HA 0.336 nan 4.120 nan 0.000 0.279 12 V C -0.212 175.778 176.094 -0.173 0.000 1.029 12 V CA -1.790 60.357 62.300 -0.255 0.000 0.870 12 V CB 0.385 31.922 31.823 -0.477 0.000 0.984 12 V HN 0.706 8.846 8.190 -0.083 0.000 0.451 13 D N 6.666 126.981 120.400 -0.142 0.000 2.745 13 D HA -0.445 nan 4.640 nan 0.000 0.225 13 D C 1.125 177.394 176.300 -0.052 0.000 1.212 13 D CA 1.952 55.903 54.000 -0.083 0.000 0.632 13 D CB -1.201 39.547 40.800 -0.086 0.000 0.994 13 D HN 0.702 8.874 8.370 -0.156 0.103 0.407 14 G N -3.841 104.938 108.800 -0.035 0.000 2.377 14 G HA2 -0.532 nan 3.960 nan 0.000 0.250 14 G HA3 -0.532 nan 3.960 nan 0.000 0.250 14 G C -0.391 174.500 174.900 -0.014 0.000 1.039 14 G CA 0.436 45.527 45.100 -0.016 0.000 0.625 14 G HN 0.358 8.616 8.290 -0.036 0.010 0.526 15 E N 2.928 123.112 120.200 -0.026 0.000 2.220 15 E HA 0.157 nan 4.350 nan 0.000 0.272 15 E C -1.931 174.664 176.600 -0.008 0.000 1.099 15 E CA -2.699 53.691 56.400 -0.015 0.000 0.907 15 E CB 0.098 29.785 29.700 -0.021 0.000 1.022 15 E HN -0.352 7.886 8.360 -0.043 0.096 0.428 16 P HA 0.012 nan 4.420 nan 0.000 0.271 16 P C -1.616 175.699 177.300 0.026 0.000 1.220 16 P CA 0.377 63.490 63.100 0.022 0.000 0.768 16 P CB 0.738 32.455 31.700 0.028 0.000 0.848 17 L N 4.370 125.614 121.223 0.034 0.000 2.562 17 L HA 0.069 nan 4.340 nan 0.000 0.188 17 L C -1.075 175.821 176.870 0.043 0.000 1.342 17 L CA -0.100 54.767 54.840 0.044 0.000 1.104 17 L CB 1.156 43.247 42.059 0.054 0.000 1.257 17 L HN 0.777 8.917 8.230 0.039 0.113 0.632 18 G N -5.527 103.303 108.800 0.051 0.000 2.782 18 G HA2 0.136 nan 3.960 nan 0.000 0.304 18 G HA3 0.136 nan 3.960 nan 0.000 0.304 18 G C -2.825 172.113 174.900 0.063 0.000 1.315 18 G CA -0.375 44.749 45.100 0.040 0.000 0.791 18 G HN -0.670 7.657 8.290 0.061 0.000 0.519 19 R N -1.265 119.258 120.500 0.039 0.000 2.474 19 R HA 0.770 nan 4.340 nan 0.000 0.295 19 R C -1.034 175.268 176.300 0.004 0.000 0.980 19 R CA -0.337 55.801 56.100 0.063 0.000 0.934 19 R CB 1.960 32.259 30.300 -0.003 0.000 1.101 19 R HN 0.139 8.414 8.270 0.008 0.000 0.469 20 V N 5.499 125.408 119.914 -0.007 0.000 2.628 20 V HA 0.579 nan 4.120 nan 0.000 0.306 20 V C -1.562 174.281 176.094 -0.419 0.000 1.045 20 V CA -1.673 60.478 62.300 -0.249 0.000 0.905 20 V CB 2.706 34.336 31.823 -0.321 0.000 0.997 20 V HN 0.565 8.829 8.190 0.123 0.000 0.436 21 S N 2.506 117.880 115.700 -0.544 0.000 2.536 21 S HA 0.898 nan 4.470 nan 0.000 0.287 21 S C -1.291 172.927 174.600 -0.637 0.000 1.101 21 S CA -1.851 56.087 58.200 -0.438 0.000 0.950 21 S CB 2.610 65.730 63.200 -0.134 0.000 1.056 21 S HN 0.533 8.547 8.310 -0.493 0.000 0.481 22 F N 0.313 120.178 119.950 -0.143 0.000 2.561 22 F HA 0.641 nan 4.527 nan 0.000 0.321 22 F C -1.212 174.463 175.800 -0.208 0.000 1.065 22 F CA -1.358 56.496 58.000 -0.244 0.000 0.934 22 F CB 3.642 42.408 39.000 -0.390 0.000 1.215 22 F HN 0.754 9.011 8.300 -0.071 0.000 0.471 23 E N 1.080 121.224 120.200 -0.092 0.000 2.175 23 E HA 0.637 nan 4.350 nan 0.000 0.278 23 E C -1.502 174.873 176.600 -0.375 0.000 0.969 23 E CA -1.693 54.626 56.400 -0.135 0.000 0.796 23 E CB 2.771 32.426 29.700 -0.074 0.000 1.104 23 E HN 0.462 8.736 8.360 -0.144 0.000 0.395 24 L N 4.456 125.542 121.223 -0.229 0.000 2.313 24 L HA 0.449 nan 4.340 nan 0.000 0.283 24 L C -0.147 176.660 176.870 -0.105 0.000 1.013 24 L CA -1.635 53.047 54.840 -0.264 0.000 0.816 24 L CB 1.729 43.782 42.059 -0.010 0.000 1.236 24 L HN 0.185 8.369 8.230 -0.077 0.000 0.419 25 F N 3.498 123.466 119.950 0.030 0.000 2.626 25 F HA 0.153 nan 4.527 nan 0.000 0.353 25 F C -0.047 175.782 175.800 0.049 0.000 1.230 25 F CA -2.595 55.419 58.000 0.024 0.000 1.298 25 F CB -2.785 36.214 39.000 -0.001 0.000 1.670 25 F HN 0.938 8.942 8.300 -0.312 0.109 0.633 26 A N 4.844 127.782 122.820 0.197 0.000 2.015 26 A HA -0.283 nan 4.320 nan 0.000 0.219 26 A C 0.712 178.356 177.584 0.101 0.000 1.163 26 A CA 2.711 54.823 52.037 0.125 0.000 0.646 26 A CB -0.636 18.417 19.000 0.089 0.000 0.806 26 A HN 0.148 8.472 8.150 0.184 -0.063 0.448 27 D N -3.211 117.251 120.400 0.104 0.000 2.312 27 D HA -0.155 nan 4.640 nan 0.000 0.211 27 D C 1.028 177.356 176.300 0.047 0.000 0.964 27 D CA 1.566 55.602 54.000 0.061 0.000 0.877 27 D CB -0.108 40.719 40.800 0.046 0.000 0.924 27 D HN -0.320 8.285 8.370 0.134 -0.155 0.515 28 K N -2.980 117.462 120.400 0.071 0.000 2.387 28 K HA 0.209 nan 4.320 nan 0.000 0.197 28 K C 0.147 176.787 176.600 0.066 0.000 1.127 28 K CA 0.638 56.955 56.287 0.050 0.000 0.950 28 K CB 3.177 35.692 32.500 0.025 0.000 1.017 28 K HN -0.740 7.539 8.250 0.118 0.041 0.519 29 V N -2.308 117.669 119.914 0.106 0.000 2.454 29 V HA 0.570 nan 4.120 nan 0.000 0.255 29 V C -2.402 173.732 176.094 0.066 0.000 1.009 29 V CA -3.412 58.940 62.300 0.087 0.000 1.149 29 V CB -1.422 30.483 31.823 0.138 0.000 1.418 29 V HN -0.054 8.223 8.190 0.145 0.000 0.567 30 P HA -0.143 nan 4.420 nan 0.000 0.218 30 P C 1.167 178.467 177.300 0.000 0.000 1.149 30 P CA 2.864 65.979 63.100 0.026 0.000 0.817 30 P CB 0.224 31.931 31.700 0.012 0.000 0.785 31 K N -2.078 118.303 120.400 -0.032 0.000 2.076 31 K HA -0.165 nan 4.320 nan 0.000 0.204 31 K C 2.115 178.672 176.600 -0.072 0.000 1.051 31 K CA 3.575 59.809 56.287 -0.088 0.000 0.949 31 K CB 0.058 32.434 32.500 -0.206 0.000 0.726 31 K HN -0.116 8.544 8.250 -0.026 -0.426 0.443 32 T N 1.951 116.496 114.554 -0.016 0.000 2.821 32 T HA -0.209 nan 4.350 nan 0.000 0.267 32 T C 1.855 176.411 174.700 -0.240 0.000 1.046 32 T CA 4.441 66.511 62.100 -0.049 0.000 1.139 32 T CB -0.483 68.346 68.868 -0.066 0.000 0.871 32 T HN -0.071 8.494 8.240 0.009 -0.320 0.454 33 A N 0.917 123.690 122.820 -0.078 0.000 1.877 33 A HA -0.257 nan 4.320 nan 0.000 0.216 33 A C 1.596 179.207 177.584 0.045 0.000 1.186 33 A CA 3.281 55.343 52.037 0.042 0.000 0.620 33 A CB -0.800 18.268 19.000 0.114 0.000 0.822 33 A HN 0.177 8.323 8.150 -0.007 0.000 0.443 34 E N -1.260 118.946 120.200 0.011 0.000 2.058 34 E HA -0.392 nan 4.350 nan 0.000 0.194 34 E C 1.935 178.496 176.600 -0.065 0.000 0.997 34 E CA 2.516 58.908 56.400 -0.012 0.000 0.801 34 E CB -0.303 29.394 29.700 -0.006 0.000 0.746 34 E HN -0.243 8.121 8.360 0.007 0.000 0.450 35 N N -0.455 118.186 118.700 -0.100 0.000 2.060 35 N HA -0.361 nan 4.740 nan 0.000 0.195 35 N C 2.060 177.528 175.510 -0.070 0.000 1.028 35 N CA 3.280 56.229 53.050 -0.169 0.000 0.861 35 N CB -0.103 38.343 38.487 -0.067 0.000 1.029 35 N HN -0.527 7.813 8.380 -0.066 0.000 0.428 36 F N 0.061 119.946 119.950 -0.109 0.000 2.146 36 F HA -0.256 nan 4.527 nan 0.000 0.298 36 F C 1.645 177.439 175.800 -0.011 0.000 1.096 36 F CA 3.314 61.326 58.000 0.019 0.000 1.275 36 F CB 0.372 39.408 39.000 0.061 0.000 1.008 36 F HN -0.711 7.649 8.300 0.100 0.000 0.480 37 R N -0.112 120.453 120.500 0.108 0.000 2.070 37 R HA -0.509 nan 4.340 nan 0.000 0.233 37 R C 1.976 178.184 176.300 -0.153 0.000 1.137 37 R CA 3.627 59.731 56.100 0.006 0.000 0.945 37 R CB -0.071 30.243 30.300 0.023 0.000 0.845 37 R HN 0.113 8.402 8.270 0.151 0.071 0.430 38 A N -1.456 121.242 122.820 -0.203 0.000 1.940 38 A HA -0.223 nan 4.320 nan 0.000 0.219 38 A C 2.478 179.794 177.584 -0.446 0.000 1.176 38 A CA 2.962 54.818 52.037 -0.302 0.000 0.631 38 A CB -0.735 18.068 19.000 -0.328 0.000 0.814 38 A HN 0.234 8.287 8.150 -0.161 0.000 0.446 39 L N -3.756 117.146 121.223 -0.534 0.000 2.240 39 L HA -0.244 nan 4.340 nan 0.000 0.211 39 L C 2.251 178.665 176.870 -0.760 0.000 1.106 39 L CA 2.355 56.706 54.840 -0.813 0.000 0.793 39 L CB -0.316 41.105 42.059 -1.065 0.000 0.927 39 L HN -0.280 7.675 8.230 -0.436 0.013 0.446 40 S N -0.927 114.483 115.700 -0.483 0.000 2.436 40 S HA -0.241 nan 4.470 nan 0.000 0.228 40 S C 1.129 175.571 174.600 -0.263 0.000 1.014 40 S CA 3.619 61.662 58.200 -0.261 0.000 0.950 40 S CB 0.132 63.242 63.200 -0.151 0.000 0.784 40 S HN 0.009 7.967 8.310 -0.438 0.090 0.504 41 T N -6.258 108.133 114.554 -0.272 0.000 3.051 41 T HA 0.260 nan 4.350 nan 0.000 0.255 41 T C 1.441 175.995 174.700 -0.243 0.000 1.085 41 T CA 0.086 62.055 62.100 -0.219 0.000 1.109 41 T CB 0.885 69.649 68.868 -0.173 0.000 0.921 41 T HN -0.536 7.434 8.240 -0.292 0.095 0.488 42 G N 2.451 111.049 108.800 -0.337 0.000 2.143 42 G HA2 -0.301 nan 3.960 nan 0.000 0.248 42 G HA3 -0.301 nan 3.960 nan 0.000 0.248 42 G C 0.773 175.491 174.900 -0.302 0.000 0.991 42 G CA 0.699 45.591 45.100 -0.347 0.000 0.689 42 G HN -0.181 7.865 8.290 -0.406 0.000 0.522 43 E N -0.574 119.450 120.200 -0.293 0.000 2.478 43 E HA -0.125 nan 4.350 nan 0.000 0.198 43 E C 0.496 176.949 176.600 -0.245 0.000 1.046 43 E CA 1.544 57.809 56.400 -0.226 0.000 0.870 43 E CB -0.312 29.276 29.700 -0.187 0.000 0.818 43 E HN -0.331 7.814 8.360 -0.316 0.026 0.527 44 K N -3.259 116.918 120.400 -0.373 0.000 2.373 44 K HA 0.161 nan 4.320 nan 0.000 0.202 44 K C 0.354 176.806 176.600 -0.247 0.000 1.025 44 K CA -1.235 54.848 56.287 -0.339 0.000 1.115 44 K CB -0.004 32.170 32.500 -0.542 0.000 0.858 44 K HN -0.212 7.679 8.250 -0.494 0.062 0.525 45 G N 0.212 108.876 108.800 -0.227 0.000 2.175 45 G HA2 -0.259 nan 3.960 nan 0.000 0.244 45 G HA3 -0.259 nan 3.960 nan 0.000 0.244 45 G C -1.199 173.717 174.900 0.027 0.000 0.982 45 G CA 0.375 45.437 45.100 -0.064 0.000 0.641 45 G HN 0.068 8.014 8.290 -0.278 0.178 0.527 46 F N -5.109 114.706 119.950 -0.226 0.000 2.645 46 F HA 0.418 nan 4.527 nan 0.000 0.310 46 F C -2.071 173.353 175.800 -0.627 0.000 1.102 46 F CA -2.615 55.181 58.000 -0.340 0.000 0.952 46 F CB 1.707 40.592 39.000 -0.190 0.000 1.326 46 F HN -0.880 7.002 8.300 -0.612 0.050 0.456 47 G N -1.364 106.913 108.800 -0.871 0.000 2.336 47 G HA2 -0.098 nan 3.960 nan 0.000 0.286 47 G HA3 -0.098 nan 3.960 nan 0.000 0.286 47 G C -1.461 172.823 174.900 -1.026 0.000 1.269 47 G CA 0.277 44.677 45.100 -1.166 0.000 0.873 47 G HN -0.487 7.301 8.290 -0.835 0.000 0.494 48 Y N -1.409 118.589 120.300 -0.503 0.000 2.373 48 Y HA -0.190 nan 4.550 nan 0.000 0.293 48 Y C 0.847 176.603 175.900 -0.239 0.000 1.129 48 Y CA 0.411 58.324 58.100 -0.312 0.000 1.226 48 Y CB 0.753 38.991 38.460 -0.370 0.000 1.000 48 Y HN -0.032 7.762 8.280 -0.809 0.000 0.549 49 K N -0.161 120.181 120.400 -0.096 0.000 2.453 49 K HA -0.384 nan 4.320 nan 0.000 0.280 49 K C 0.728 177.323 176.600 -0.008 0.000 1.045 49 K CA 1.945 58.197 56.287 -0.058 0.000 1.059 49 K CB -0.335 32.120 32.500 -0.074 0.000 0.901 49 K HN -0.396 7.746 8.250 -0.180 0.000 0.475 50 G N 5.816 114.628 108.800 0.021 0.000 2.194 50 G HA2 -0.273 nan 3.960 nan 0.000 0.236 50 G HA3 -0.273 nan 3.960 nan 0.000 0.236 50 G C -0.210 174.749 174.900 0.099 0.000 0.987 50 G CA -0.141 44.989 45.100 0.050 0.000 0.635 50 G HN 0.676 8.972 8.290 0.009 0.000 0.520 51 S N 0.740 116.517 115.700 0.129 0.000 2.655 51 S HA 0.376 nan 4.470 nan 0.000 0.265 51 S C -1.025 173.652 174.600 0.128 0.000 1.240 51 S CA -0.228 58.094 58.200 0.204 0.000 0.986 51 S CB 2.266 65.624 63.200 0.264 0.000 0.985 51 S HN -0.164 8.126 8.310 0.087 0.073 0.562 52 C N -1.641 117.746 119.300 0.145 0.000 2.913 52 C HA 0.843 nan 4.460 nan 0.000 0.322 52 C C -0.725 174.328 174.990 0.105 0.000 1.292 52 C CA -1.079 58.038 59.018 0.165 0.000 1.649 52 C CB 3.535 31.381 27.740 0.176 0.000 2.139 52 C HN 0.487 8.828 8.230 0.185 0.000 0.475 53 F N 1.326 121.330 119.950 0.091 0.000 2.411 53 F HA 0.206 nan 4.527 nan 0.000 0.355 53 F C 0.154 175.989 175.800 0.057 0.000 1.117 53 F CA -0.019 58.007 58.000 0.044 0.000 1.139 53 F CB 0.348 39.374 39.000 0.044 0.000 1.120 53 F HN 0.223 8.841 8.300 0.530 0.000 0.493 54 H N 2.139 121.271 119.070 0.104 0.000 2.648 54 H HA 0.198 nan 4.556 nan 0.000 0.265 54 H C -0.492 174.885 175.328 0.081 0.000 0.961 54 H CA -0.452 55.644 56.048 0.080 0.000 1.185 54 H CB 1.786 31.568 29.762 0.034 0.000 1.449 54 H HN 0.169 8.347 8.280 -0.171 0.000 0.523 55 R N -0.186 120.129 120.500 -0.309 0.000 2.507 55 R HA 0.350 nan 4.340 nan 0.000 0.298 55 R C -2.682 173.577 176.300 -0.067 0.000 1.087 55 R CA -0.530 55.467 56.100 -0.171 0.000 0.917 55 R CB 2.468 32.591 30.300 -0.296 0.000 1.173 55 R HN -0.836 7.223 8.270 -0.351 0.000 0.472 56 I N 7.552 128.135 120.570 0.021 0.000 2.410 56 I HA 0.584 nan 4.170 nan 0.000 0.286 56 I C -1.808 174.344 176.117 0.060 0.000 1.009 56 I CA -0.806 60.521 61.300 0.044 0.000 1.111 56 I CB 3.004 41.050 38.000 0.076 0.000 1.262 56 I HN 0.749 8.889 8.210 0.041 0.094 0.443 57 I N 7.098 127.713 120.570 0.074 0.000 2.390 57 I HA 0.395 nan 4.170 nan 0.000 0.283 57 I C -2.405 173.798 176.117 0.144 0.000 1.016 57 I CA -3.456 57.927 61.300 0.138 0.000 1.151 57 I CB 1.964 40.123 38.000 0.265 0.000 1.293 57 I HN 0.691 8.925 8.210 0.040 0.000 0.458 58 P HA -0.255 nan 4.420 nan 0.000 0.263 58 P C -0.187 177.186 177.300 0.122 0.000 1.175 58 P CA 1.432 64.580 63.100 0.081 0.000 0.761 58 P CB -0.341 31.386 31.700 0.044 0.000 0.794 59 G N 2.499 111.371 108.800 0.121 0.000 2.153 59 G HA2 -0.425 nan 3.960 nan 0.000 0.252 59 G HA3 -0.425 nan 3.960 nan 0.000 0.252 59 G C -1.485 173.579 174.900 0.274 0.000 0.994 59 G CA 0.663 45.855 45.100 0.154 0.000 0.698 59 G HN 0.578 9.442 8.290 0.092 -0.518 0.521 60 F N -0.981 119.018 119.950 0.081 0.000 1.885 60 F HA 0.377 nan 4.527 nan 0.000 0.228 60 F C -2.587 173.255 175.800 0.070 0.000 1.217 60 F CA -0.454 57.602 58.000 0.094 0.000 1.307 60 F CB 2.575 41.633 39.000 0.095 0.000 1.822 60 F HN -0.560 7.835 8.300 0.234 0.045 0.336 61 M N -7.133 112.317 119.600 -0.249 0.000 2.790 61 M HA 0.355 nan 4.480 nan 0.000 0.272 61 M C -2.819 173.417 176.300 -0.107 0.000 1.168 61 M CA -0.975 54.171 55.300 -0.255 0.000 0.829 61 M CB 2.865 35.148 32.600 -0.528 0.000 1.675 61 M HN -0.258 7.992 8.290 -0.068 0.000 0.505 62 C N 0.108 119.431 119.300 0.038 0.000 2.298 62 C HA 0.708 nan 4.460 nan 0.000 0.323 62 C C -1.318 173.813 174.990 0.234 0.000 1.284 62 C CA -0.904 58.198 59.018 0.140 0.000 1.577 62 C CB 0.025 27.845 27.740 0.133 0.000 2.249 62 C HN 0.486 8.772 8.230 0.094 0.000 0.497 63 Q N 5.347 125.194 119.800 0.077 0.000 2.337 63 Q HA 0.794 nan 4.340 nan 0.000 0.266 63 Q C -1.676 174.069 176.000 -0.424 0.000 1.023 63 Q CA -1.492 54.211 55.803 -0.166 0.000 0.829 63 Q CB 3.714 32.278 28.738 -0.290 0.000 1.306 63 Q HN 0.857 9.145 8.270 0.030 0.000 0.449 64 G N 1.131 109.397 108.800 -0.890 0.000 2.782 64 G HA2 0.726 nan 3.960 nan 0.000 0.304 64 G HA3 0.726 nan 3.960 nan 0.000 0.304 64 G C -2.052 172.307 174.900 -0.901 0.000 1.315 64 G CA -0.696 43.820 45.100 -0.973 0.000 0.791 64 G HN 0.352 7.960 8.290 -1.137 0.000 0.519 65 G N -2.732 105.811 108.800 -0.429 0.000 2.179 65 G HA2 -0.464 nan 3.960 nan 0.000 0.220 65 G HA3 -0.464 nan 3.960 nan 0.000 0.220 65 G C -1.563 173.453 174.900 0.194 0.000 0.990 65 G CA 0.062 45.222 45.100 0.100 0.000 0.646 65 G HN -0.139 7.938 8.290 -0.355 0.000 0.517 66 D N 0.798 121.178 120.400 -0.033 0.000 2.393 66 D HA 0.030 nan 4.640 nan 0.000 0.232 66 D C -0.509 175.661 176.300 -0.216 0.000 1.192 66 D CA -1.789 52.072 54.000 -0.232 0.000 0.882 66 D CB -0.651 39.927 40.800 -0.371 0.000 1.038 66 D HN -0.302 8.043 8.370 -0.042 0.000 0.499 67 F N 1.992 121.851 119.950 -0.151 0.000 2.678 67 F HA 0.415 nan 4.527 nan 0.000 0.305 67 F C -0.632 174.912 175.800 -0.427 0.000 1.090 67 F CA -0.879 56.991 58.000 -0.217 0.000 1.272 67 F CB 0.188 39.198 39.000 0.017 0.000 1.060 67 F HN -0.542 7.292 8.300 -0.776 0.000 0.576 68 T N -1.206 112.926 114.554 -0.703 0.000 2.990 68 T HA -0.007 nan 4.350 nan 0.000 0.237 68 T C 1.533 175.948 174.700 -0.476 0.000 1.009 68 T CA 1.413 63.232 62.100 -0.468 0.000 1.195 68 T CB 0.059 68.672 68.868 -0.426 0.000 0.885 68 T HN -0.088 7.905 8.240 -0.797 -0.231 0.424 69 R N -1.590 118.659 120.500 -0.418 0.000 2.300 69 R HA 0.042 nan 4.340 nan 0.000 0.199 69 R C -0.003 176.197 176.300 -0.168 0.000 0.920 69 R CA -0.283 55.678 56.100 -0.232 0.000 1.046 69 R CB 0.772 30.969 30.300 -0.172 0.000 0.984 69 R HN -0.213 8.040 8.270 -0.433 -0.243 0.493 70 H N -4.843 114.147 119.070 -0.134 0.000 3.580 70 H HA -0.283 nan 4.556 nan 0.000 0.224 70 H C -0.398 174.826 175.328 -0.173 0.000 1.047 70 H CA 2.003 57.981 56.048 -0.117 0.000 1.204 70 H CB -1.613 28.125 29.762 -0.039 0.000 1.193 70 H HN -0.218 8.066 8.280 -0.557 -0.339 0.319 71 N N -2.966 115.636 118.700 -0.164 0.000 2.181 71 N HA 0.016 nan 4.740 nan 0.000 0.207 71 N C 0.251 175.547 175.510 -0.356 0.000 1.182 71 N CA -0.194 52.760 53.050 -0.159 0.000 0.893 71 N CB 2.243 40.697 38.487 -0.056 0.000 1.032 71 N HN -0.492 7.823 8.380 -0.198 -0.054 0.513 72 G N -1.193 107.282 108.800 -0.542 0.000 2.205 72 G HA2 -0.227 nan 3.960 nan 0.000 0.180 72 G HA3 -0.227 nan 3.960 nan 0.000 0.180 72 G C -0.066 174.719 174.900 -0.192 0.000 1.004 72 G CA 0.140 44.948 45.100 -0.487 0.000 0.670 72 G HN 0.226 8.574 8.290 -0.437 -0.320 0.496 73 T N -3.249 111.199 114.554 -0.177 0.000 3.134 73 T HA 0.305 nan 4.350 nan 0.000 0.260 73 T C 0.251 174.864 174.700 -0.146 0.000 1.027 73 T CA -0.910 61.120 62.100 -0.117 0.000 0.913 73 T CB 0.349 69.166 68.868 -0.085 0.000 1.046 73 T HN 0.141 8.637 8.240 -0.207 -0.381 0.553 74 G N 1.759 110.432 108.800 -0.211 0.000 3.259 74 G HA2 0.598 nan 3.960 nan 0.000 0.178 74 G HA3 0.598 nan 3.960 nan 0.000 0.178 74 G C -1.328 173.392 174.900 -0.301 0.000 1.129 74 G CA -1.456 43.489 45.100 -0.259 0.000 0.816 74 G HN -0.562 7.731 8.290 -0.245 -0.150 0.634 75 G N -0.134 108.366 108.800 -0.500 0.000 2.712 75 G HA2 -0.289 nan 3.960 nan 0.000 0.686 75 G HA3 -0.289 nan 3.960 nan 0.000 0.686 75 G C -2.292 172.369 174.900 -0.398 0.000 1.321 75 G CA -0.425 44.307 45.100 -0.613 0.000 0.813 75 G HN 0.037 8.051 8.290 -0.600 -0.084 0.599 76 K N -2.736 117.493 120.400 -0.285 0.000 2.557 76 K HA 0.338 nan 4.320 nan 0.000 0.261 76 K C -1.509 175.221 176.600 0.216 0.000 0.932 76 K CA -1.387 54.867 56.287 -0.056 0.000 0.829 76 K CB 3.153 35.540 32.500 -0.188 0.000 1.358 76 K HN -0.514 7.543 8.250 -0.321 0.000 0.430 77 S N 0.468 116.309 115.700 0.236 0.000 2.707 77 S HA 0.588 nan 4.470 nan 0.000 0.276 77 S C 1.521 176.225 174.600 0.174 0.000 1.179 77 S CA -1.142 57.214 58.200 0.260 0.000 0.992 77 S CB 2.479 65.917 63.200 0.396 0.000 1.030 77 S HN 0.614 8.927 8.310 0.192 0.112 0.554 78 I N -5.465 114.994 120.570 -0.186 0.000 3.444 78 I HA -0.050 nan 4.170 nan 0.000 0.287 78 I C -0.271 175.588 176.117 -0.430 0.000 1.302 78 I CA 1.842 62.964 61.300 -0.297 0.000 1.368 78 I CB -0.348 37.305 38.000 -0.578 0.000 1.048 78 I HN 0.350 8.694 8.210 -0.334 -0.334 0.487 79 Y N -0.617 119.712 120.300 0.048 0.000 2.458 79 Y HA 0.224 nan 4.550 nan 0.000 0.256 79 Y C 0.030 175.966 175.900 0.059 0.000 1.159 79 Y CA -1.209 56.899 58.100 0.013 0.000 1.261 79 Y CB 0.192 38.620 38.460 -0.053 0.000 1.119 79 Y HN -0.629 7.434 8.280 -0.275 0.052 0.524 80 G N -0.521 108.386 108.800 0.178 0.000 2.992 80 G HA2 -0.261 nan 3.960 nan 0.000 0.677 80 G HA3 -0.261 nan 3.960 nan 0.000 0.677 80 G C -0.172 174.807 174.900 0.132 0.000 1.191 80 G CA -0.414 44.759 45.100 0.122 0.000 1.178 80 G HN -0.759 7.568 8.290 0.148 0.052 0.506 81 E N 1.656 121.903 120.200 0.079 0.000 4.001 81 E HA -0.560 nan 4.350 nan 0.000 0.234 81 E C -0.849 175.835 176.600 0.140 0.000 1.285 81 E CA 2.718 59.155 56.400 0.062 0.000 2.099 81 E CB -0.046 29.666 29.700 0.020 0.000 1.843 81 E HN 0.561 8.942 8.360 0.034 0.000 0.275 82 K N -0.942 119.549 120.400 0.153 0.000 2.471 82 K HA 0.612 nan 4.320 nan 0.000 0.252 82 K C -0.813 175.912 176.600 0.207 0.000 0.938 82 K CA -1.097 55.282 56.287 0.152 0.000 0.796 82 K CB 2.006 34.530 32.500 0.039 0.000 1.161 82 K HN -0.618 7.714 8.250 0.138 0.000 0.425 83 F N 0.807 120.821 119.950 0.107 0.000 2.518 83 F HA 0.493 nan 4.527 nan 0.000 0.338 83 F C -1.482 174.330 175.800 0.021 0.000 1.065 83 F CA -2.676 55.358 58.000 0.057 0.000 1.012 83 F CB 1.739 40.773 39.000 0.056 0.000 1.297 83 F HN 0.865 9.092 8.300 0.027 0.089 0.489 84 E N -2.539 117.741 120.200 0.134 0.000 2.374 84 E HA -0.092 nan 4.350 nan 0.000 0.260 84 E C -0.645 175.936 176.600 -0.031 0.000 1.101 84 E CA -1.062 55.352 56.400 0.023 0.000 0.907 84 E CB 0.383 30.114 29.700 0.051 0.000 1.014 84 E HN 0.007 8.540 8.360 0.288 0.000 0.427 85 D N 3.436 123.789 120.400 -0.079 0.000 2.344 85 D HA -0.054 nan 4.640 nan 0.000 0.253 85 D C -0.014 176.170 176.300 -0.193 0.000 1.255 85 D CA 0.760 54.649 54.000 -0.186 0.000 0.894 85 D CB -0.734 39.959 40.800 -0.177 0.000 1.067 85 D HN -0.218 8.461 8.370 -0.035 -0.330 0.492 86 E N 6.307 126.424 120.200 -0.138 0.000 2.070 86 E HA -0.412 nan 4.350 nan 0.000 0.197 86 E C -1.038 175.455 176.600 -0.178 0.000 1.004 86 E CA 2.442 58.783 56.400 -0.099 0.000 0.805 86 E CB 0.562 30.245 29.700 -0.028 0.000 0.744 86 E HN 0.281 8.603 8.360 -0.064 0.000 0.451 87 N N -7.238 111.239 118.700 -0.371 0.000 3.717 87 N HA -0.081 nan 4.740 nan 0.000 0.239 87 N C -1.905 173.284 175.510 -0.535 0.000 1.388 87 N CA -0.267 52.594 53.050 -0.314 0.000 0.828 87 N CB 0.608 39.044 38.487 -0.085 0.000 1.468 87 N HN -0.641 7.435 8.380 -0.507 0.000 0.445 88 F N -3.735 116.250 119.950 0.059 0.000 2.733 88 F HA 0.394 nan 4.527 nan 0.000 0.380 88 F C -0.129 175.702 175.800 0.053 0.000 1.324 88 F CA -1.013 57.027 58.000 0.067 0.000 1.178 88 F CB 0.559 39.600 39.000 0.068 0.000 1.093 88 F HN 0.225 8.625 8.300 0.166 0.000 0.512 89 I N -0.342 120.324 120.570 0.159 0.000 2.208 89 I HA -0.392 nan 4.170 nan 0.000 0.245 89 I C -0.231 175.933 176.117 0.077 0.000 1.097 89 I CA 3.787 65.145 61.300 0.096 0.000 1.363 89 I CB 0.118 38.145 38.000 0.046 0.000 1.051 89 I HN -0.329 8.266 8.210 0.099 -0.326 0.413 90 L N -2.804 118.467 121.223 0.080 0.000 2.325 90 L HA 0.071 nan 4.340 nan 0.000 0.279 90 L C -1.222 175.681 176.870 0.054 0.000 1.054 90 L CA -0.526 54.335 54.840 0.035 0.000 0.804 90 L CB 0.761 42.841 42.059 0.034 0.000 1.200 90 L HN -0.251 8.014 8.230 0.108 0.030 0.436 91 K N -0.590 119.827 120.400 0.028 0.000 2.211 91 K HA 0.246 nan 4.320 nan 0.000 0.237 91 K C -0.481 176.108 176.600 -0.017 0.000 1.002 91 K CA -2.308 54.020 56.287 0.069 0.000 0.885 91 K CB 1.934 34.487 32.500 0.088 0.000 1.136 91 K HN 0.042 8.295 8.250 0.005 0.000 0.448 92 H N 1.667 120.776 119.070 0.065 0.000 2.726 92 H HA 0.186 nan 4.556 nan 0.000 0.244 92 H C 0.276 175.627 175.328 0.040 0.000 1.669 92 H CA -0.475 55.600 56.048 0.046 0.000 1.293 92 H CB -1.737 28.044 29.762 0.031 0.000 1.640 92 H HN 0.255 9.146 8.280 0.301 -0.431 0.553 93 T N -2.426 112.178 114.554 0.083 0.000 3.085 93 T HA -0.006 nan 4.350 nan 0.000 0.263 93 T C -0.161 174.584 174.700 0.075 0.000 1.127 93 T CA 0.510 62.655 62.100 0.076 0.000 1.103 93 T CB 0.320 69.216 68.868 0.046 0.000 0.921 93 T HN -0.151 8.085 8.240 0.037 0.026 0.510 94 G N 0.492 109.337 108.800 0.076 0.000 2.430 94 G HA2 0.200 nan 3.960 nan 0.000 0.300 94 G HA3 0.200 nan 3.960 nan 0.000 0.300 94 G C -3.540 171.401 174.900 0.069 0.000 1.330 94 G CA -0.773 44.369 45.100 0.071 0.000 0.813 94 G HN -0.682 7.655 8.290 0.078 0.000 0.487 95 P HA -0.044 nan 4.420 nan 0.000 0.265 95 P C -0.527 176.795 177.300 0.038 0.000 1.193 95 P CA 0.344 63.478 63.100 0.057 0.000 0.765 95 P CB -0.286 31.444 31.700 0.050 0.000 0.823 96 G N 2.608 111.427 108.800 0.032 0.000 2.307 96 G HA2 -0.353 nan 3.960 nan 0.000 0.210 96 G HA3 -0.353 nan 3.960 nan 0.000 0.210 96 G C -0.520 174.364 174.900 -0.026 0.000 1.005 96 G CA -0.127 44.980 45.100 0.011 0.000 0.634 96 G HN 0.770 9.087 8.290 0.044 0.000 0.496 97 I N 3.851 124.396 120.570 -0.041 0.000 2.598 97 I HA -0.076 nan 4.170 nan 0.000 0.284 97 I C -1.474 174.482 176.117 -0.268 0.000 1.140 97 I CA -0.213 61.002 61.300 -0.141 0.000 1.420 97 I CB -1.098 36.840 38.000 -0.102 0.000 1.387 97 I HN -0.633 7.512 8.210 0.001 0.066 0.553 98 L N 9.134 130.065 121.223 -0.487 0.000 2.264 98 L HA 0.577 nan 4.340 nan 0.000 0.289 98 L C -2.032 174.266 176.870 -0.953 0.000 1.044 98 L CA -0.830 53.553 54.840 -0.761 0.000 0.807 98 L CB 1.712 43.101 42.059 -1.118 0.000 1.192 98 L HN 0.275 8.093 8.230 -0.507 0.107 0.425 99 S N 5.242 120.413 115.700 -0.881 0.000 2.632 99 S HA 0.756 nan 4.470 nan 0.000 0.289 99 S C -1.888 172.477 174.600 -0.391 0.000 1.115 99 S CA -2.175 55.611 58.200 -0.689 0.000 0.889 99 S CB 2.650 65.369 63.200 -0.802 0.000 1.116 99 S HN 0.799 8.565 8.310 -0.907 0.000 0.486 100 M N 2.209 121.904 119.600 0.158 0.000 2.146 100 M HA 0.323 nan 4.480 nan 0.000 0.357 100 M C -1.140 175.473 176.300 0.522 0.000 1.261 100 M CA -2.505 53.004 55.300 0.349 0.000 1.106 100 M CB -0.150 32.610 32.600 0.267 0.000 1.612 100 M HN 0.405 8.850 8.290 0.258 0.000 0.470 101 A N 5.086 128.199 122.820 0.489 0.000 2.272 101 A HA 0.202 nan 4.320 nan 0.000 0.275 101 A C -2.150 175.645 177.584 0.351 0.000 1.096 101 A CA -0.636 51.698 52.037 0.495 0.000 0.822 101 A CB 0.936 20.127 19.000 0.319 0.000 1.088 101 A HN 0.802 9.076 8.150 0.386 0.108 0.495 102 N N -3.697 115.189 118.700 0.311 0.000 3.308 102 N HA 0.079 nan 4.740 nan 0.000 0.276 102 N C -2.064 173.529 175.510 0.139 0.000 1.533 102 N CA -0.335 52.817 53.050 0.170 0.000 0.878 102 N CB 1.375 39.930 38.487 0.113 0.000 1.566 102 N HN -0.304 8.266 8.380 0.317 0.000 0.546 103 A N -0.929 121.937 122.820 0.077 0.000 3.214 103 A HA 0.354 nan 4.320 nan 0.000 0.304 103 A C -1.008 176.603 177.584 0.044 0.000 0.969 103 A CA -0.554 51.520 52.037 0.062 0.000 0.986 103 A CB -0.060 18.963 19.000 0.038 0.000 1.073 103 A HN 0.173 8.353 8.150 0.050 0.000 0.487 104 G N 0.561 109.387 108.800 0.045 0.000 2.549 104 G HA2 -0.195 nan 3.960 nan 0.000 0.404 104 G HA3 -0.195 nan 3.960 nan 0.000 0.404 104 G C -3.243 171.665 174.900 0.013 0.000 1.292 104 G CA -0.576 44.538 45.100 0.024 0.000 0.935 104 G HN -0.402 8.221 8.290 0.062 -0.296 0.512 105 P HA -0.088 nan 4.420 nan 0.000 0.271 105 P C -0.856 176.455 177.300 0.019 0.000 1.216 105 P CA -0.218 62.906 63.100 0.040 0.000 0.771 105 P CB -0.222 31.511 31.700 0.055 0.000 0.864 106 N N 1.058 119.759 118.700 0.001 0.000 2.754 106 N HA -0.398 nan 4.740 nan 0.000 0.248 106 N C 0.091 175.568 175.510 -0.055 0.000 1.093 106 N CA 1.643 54.672 53.050 -0.035 0.000 0.699 106 N CB -1.601 36.887 38.487 0.002 0.000 1.016 106 N HN 0.385 9.273 8.380 0.016 -0.498 0.552 107 T N -7.309 107.202 114.554 -0.072 0.000 3.296 107 T HA 0.207 nan 4.350 nan 0.000 0.285 107 T C -0.186 174.447 174.700 -0.112 0.000 1.014 107 T CA -1.565 60.499 62.100 -0.061 0.000 0.920 107 T CB 0.144 69.003 68.868 -0.014 0.000 1.143 107 T HN -0.239 7.960 8.240 -0.067 0.000 0.522 108 N N 3.558 122.084 118.700 -0.289 0.000 2.452 108 N HA -0.072 nan 4.740 nan 0.000 0.266 108 N C -0.284 175.057 175.510 -0.282 0.000 1.209 108 N CA 1.484 54.277 53.050 -0.428 0.000 0.929 108 N CB 0.783 38.630 38.487 -1.067 0.000 1.063 108 N HN -0.317 7.791 8.380 -0.352 0.061 0.472 109 G N 2.579 111.365 108.800 -0.022 0.000 2.560 109 G HA2 0.227 nan 3.960 nan 0.000 0.212 109 G HA3 0.227 nan 3.960 nan 0.000 0.212 109 G C -1.123 173.930 174.900 0.253 0.000 2.038 109 G CA 0.213 45.389 45.100 0.127 0.000 0.728 109 G HN 0.138 8.429 8.290 0.003 0.000 0.784 110 S N -1.426 114.421 115.700 0.245 0.000 2.649 110 S HA 0.048 nan 4.470 nan 0.000 0.246 110 S C -0.186 174.732 174.600 0.530 0.000 1.057 110 S CA 0.288 58.754 58.200 0.443 0.000 1.051 110 S CB 1.789 65.299 63.200 0.517 0.000 1.018 110 S HN 0.153 8.548 8.310 0.142 0.000 0.569 111 Q N 2.068 122.048 119.800 0.300 0.000 2.314 111 Q HA 0.408 nan 4.340 nan 0.000 0.258 111 Q C -0.873 175.291 176.000 0.274 0.000 0.954 111 Q CA 0.162 56.080 55.803 0.191 0.000 0.890 111 Q CB 1.173 29.971 28.738 0.100 0.000 1.210 111 Q HN -0.496 7.896 8.270 0.204 0.000 0.410 112 F N -0.752 119.335 119.950 0.229 0.000 2.640 112 F HA 1.065 nan 4.527 nan 0.000 0.324 112 F C -2.385 173.528 175.800 0.188 0.000 1.077 112 F CA -2.773 55.347 58.000 0.200 0.000 0.965 112 F CB 3.499 42.646 39.000 0.245 0.000 1.351 112 F HN 0.339 8.213 8.300 -0.709 0.000 0.487 113 F N -5.757 114.274 119.950 0.136 0.000 2.613 113 F HA 0.858 nan 4.527 nan 0.000 0.310 113 F C -2.501 173.363 175.800 0.106 0.000 1.085 113 F CA -2.250 55.762 58.000 0.020 0.000 0.945 113 F CB 3.413 42.321 39.000 -0.153 0.000 1.298 113 F HN 0.821 8.856 8.300 -0.274 0.101 0.455 114 I N -0.498 120.242 120.570 0.283 0.000 2.382 114 I HA 0.484 nan 4.170 nan 0.000 0.286 114 I C -0.579 175.638 176.117 0.166 0.000 1.002 114 I CA -1.905 59.495 61.300 0.166 0.000 1.135 114 I CB 1.863 40.033 38.000 0.283 0.000 1.288 114 I HN 0.355 8.775 8.210 0.350 0.000 0.448 115 C N 9.312 128.689 119.300 0.128 0.000 2.648 115 C HA 0.014 nan 4.460 nan 0.000 0.419 115 C C 1.475 176.516 174.990 0.085 0.000 1.352 115 C CA 0.982 60.070 59.018 0.116 0.000 1.816 115 C CB -1.369 26.455 27.740 0.139 0.000 2.598 115 C HN 0.714 8.977 8.230 0.056 0.000 0.598 116 T N 0.717 115.319 114.554 0.081 0.000 3.069 116 T HA 0.207 nan 4.350 nan 0.000 0.252 116 T C -0.790 173.973 174.700 0.105 0.000 1.053 116 T CA -0.098 62.051 62.100 0.082 0.000 0.964 116 T CB 0.111 69.023 68.868 0.073 0.000 1.005 116 T HN 0.752 8.912 8.240 0.067 0.120 0.532 117 A N 1.148 124.050 122.820 0.137 0.000 2.552 117 A HA 0.283 nan 4.320 nan 0.000 0.288 117 A C -2.331 175.340 177.584 0.146 0.000 1.193 117 A CA -1.879 50.253 52.037 0.158 0.000 0.713 117 A CB 2.330 21.469 19.000 0.232 0.000 1.305 117 A HN -0.825 7.340 8.150 0.136 0.066 0.424 118 K N -0.453 120.036 120.400 0.148 0.000 2.248 118 K HA 0.058 nan 4.320 nan 0.000 0.281 118 K C -0.199 176.475 176.600 0.124 0.000 1.054 118 K CA -0.373 55.992 56.287 0.129 0.000 0.903 118 K CB 0.490 33.064 32.500 0.124 0.000 1.077 118 K HN 0.173 8.523 8.250 0.166 0.000 0.474 119 T N 3.931 118.488 114.554 0.004 0.000 3.438 119 T HA 0.331 nan 4.350 nan 0.000 0.244 119 T C 0.995 175.489 174.700 -0.343 0.000 1.269 119 T CA -2.214 59.649 62.100 -0.395 0.000 1.371 119 T CB -0.219 68.255 68.868 -0.657 0.000 1.002 119 T HN 0.434 8.714 8.240 0.066 0.000 0.637 120 E N 2.122 122.346 120.200 0.039 0.000 2.339 120 E HA -0.321 nan 4.350 nan 0.000 0.201 120 E C 1.073 177.758 176.600 0.141 0.000 1.015 120 E CA 2.649 59.118 56.400 0.115 0.000 0.841 120 E CB -1.427 28.375 29.700 0.170 0.000 0.754 120 E HN 0.605 9.046 8.360 0.135 0.000 0.508 121 W N -3.123 118.189 121.300 0.021 0.000 2.699 121 W HA -0.010 nan 4.660 nan 0.000 0.249 121 W C 0.280 176.796 176.519 -0.005 0.000 1.280 121 W CA 0.212 57.555 57.345 -0.003 0.000 1.345 121 W CB -0.593 28.849 29.460 -0.030 0.000 1.128 121 W HN -0.624 7.793 8.180 0.471 0.046 0.642 122 L N -2.420 118.596 121.223 -0.346 0.000 2.529 122 L HA -0.032 nan 4.340 nan 0.000 0.223 122 L C -0.038 176.770 176.870 -0.104 0.000 1.113 122 L CA 0.084 54.737 54.840 -0.311 0.000 0.861 122 L CB -0.233 41.395 42.059 -0.718 0.000 1.012 122 L HN 0.051 7.915 8.230 -0.494 0.070 0.461 123 D N -0.405 120.000 120.400 0.009 0.000 2.525 123 D HA -0.200 nan 4.640 nan 0.000 0.235 123 D C 0.918 177.217 176.300 -0.002 0.000 1.137 123 D CA 2.225 56.330 54.000 0.175 0.000 0.868 123 D CB -0.153 40.742 40.800 0.158 0.000 1.180 123 D HN -0.942 7.422 8.370 -0.009 0.000 0.465 124 G N 1.470 110.187 108.800 -0.139 0.000 2.179 124 G HA2 -0.406 nan 3.960 nan 0.000 0.260 124 G HA3 -0.406 nan 3.960 nan 0.000 0.260 124 G C -0.143 174.238 174.900 -0.864 0.000 0.977 124 G CA 1.328 45.977 45.100 -0.751 0.000 0.641 124 G HN 0.586 8.940 8.290 0.107 0.000 0.533 125 K N -2.165 118.058 120.400 -0.294 0.000 2.435 125 K HA 0.121 nan 4.320 nan 0.000 0.199 125 K C -0.711 175.760 176.600 -0.215 0.000 1.153 125 K CA 0.202 56.361 56.287 -0.213 0.000 0.974 125 K CB 2.357 34.798 32.500 -0.098 0.000 0.997 125 K HN -0.078 8.038 8.250 -0.071 0.091 0.547 126 H N -1.473 117.866 119.070 0.449 0.000 2.600 126 H HA 0.141 nan 4.556 nan 0.000 0.357 126 H C -1.134 174.550 175.328 0.593 0.000 1.106 126 H CA -0.715 55.649 56.048 0.527 0.000 1.193 126 H CB 2.904 33.010 29.762 0.574 0.000 1.594 126 H HN -0.702 7.836 8.280 0.429 0.000 0.526 127 V N 4.232 124.378 119.914 0.387 0.000 2.488 127 V HA -0.036 nan 4.120 nan 0.000 0.277 127 V C -0.765 175.474 176.094 0.241 0.000 1.046 127 V CA 0.302 62.719 62.300 0.194 0.000 0.986 127 V CB -0.189 31.619 31.823 -0.026 0.000 0.989 127 V HN 0.691 9.056 8.190 0.291 0.000 0.475 128 V N 6.776 126.766 119.914 0.126 0.000 2.583 128 V HA 0.327 nan 4.120 nan 0.000 0.287 128 V C -0.241 175.918 176.094 0.107 0.000 1.051 128 V CA 0.577 62.841 62.300 -0.061 0.000 1.010 128 V CB 0.067 31.778 31.823 -0.186 0.000 0.988 128 V HN 0.493 8.772 8.190 0.148 0.000 0.478 129 F N 0.889 120.757 119.950 -0.137 0.000 2.993 129 F HA 0.487 nan 4.527 nan 0.000 0.338 129 F C -2.018 173.533 175.800 -0.414 0.000 1.199 129 F CA -1.289 56.647 58.000 -0.107 0.000 1.069 129 F CB 1.983 40.914 39.000 -0.115 0.000 1.294 129 F HN 0.486 8.371 8.300 -0.691 0.000 0.513 130 G N -0.598 107.547 108.800 -1.093 0.000 2.488 130 G HA2 0.492 nan 3.960 nan 0.000 0.301 130 G HA3 0.492 nan 3.960 nan 0.000 0.301 130 G C -3.170 171.161 174.900 -0.948 0.000 1.339 130 G CA 0.532 44.793 45.100 -1.399 0.000 0.803 130 G HN -0.648 7.142 8.290 -0.833 0.000 0.482 131 K N -3.952 116.060 120.400 -0.647 0.000 2.562 131 K HA 0.513 nan 4.320 nan 0.000 0.267 131 K C -1.297 175.253 176.600 -0.084 0.000 0.938 131 K CA -1.206 54.937 56.287 -0.239 0.000 0.840 131 K CB 3.875 36.349 32.500 -0.043 0.000 1.390 131 K HN 0.066 7.929 8.250 -0.645 0.000 0.428 132 V N 3.507 123.404 119.914 -0.029 0.000 2.485 132 V HA -0.146 nan 4.120 nan 0.000 0.287 132 V C -0.340 175.681 176.094 -0.122 0.000 1.022 132 V CA 1.435 63.654 62.300 -0.135 0.000 1.067 132 V CB -0.920 30.833 31.823 -0.116 0.000 0.967 132 V HN 0.466 8.530 8.190 -0.020 0.113 0.479 133 K N 7.844 128.143 120.400 -0.168 0.000 2.168 133 K HA 0.019 nan 4.320 nan 0.000 0.201 133 K C 0.314 176.848 176.600 -0.110 0.000 1.049 133 K CA 0.965 57.190 56.287 -0.104 0.000 0.974 133 K CB 1.297 33.743 32.500 -0.090 0.000 0.792 133 K HN 0.886 8.869 8.250 -0.265 0.108 0.463 134 E N -3.846 116.258 120.200 -0.159 0.000 2.390 134 E HA 0.194 nan 4.350 nan 0.000 0.277 134 E C -1.488 175.019 176.600 -0.155 0.000 0.939 134 E CA -0.689 55.637 56.400 -0.123 0.000 0.769 134 E CB 3.196 32.836 29.700 -0.101 0.000 1.251 134 E HN -0.431 7.787 8.360 -0.236 0.000 0.450 135 G N 1.631 110.367 108.800 -0.106 0.000 2.140 135 G HA2 -0.272 nan 3.960 nan 0.000 0.211 135 G HA3 -0.272 nan 3.960 nan 0.000 0.211 135 G C 0.228 175.079 174.900 -0.082 0.000 1.013 135 G CA 0.872 45.916 45.100 -0.093 0.000 0.705 135 G HN 0.429 8.671 8.290 -0.080 0.000 0.508 136 M N -0.765 118.794 119.600 -0.068 0.000 2.296 136 M HA -0.091 nan 4.480 nan 0.000 0.265 136 M C 0.199 176.486 176.300 -0.022 0.000 1.064 136 M CA 0.381 55.655 55.300 -0.043 0.000 1.109 136 M CB -0.540 32.041 32.600 -0.032 0.000 1.396 136 M HN -0.011 8.241 8.290 -0.063 0.000 0.430 137 N N -1.879 116.809 118.700 -0.020 0.000 2.459 137 N HA -0.163 nan 4.740 nan 0.000 0.181 137 N C 2.301 177.809 175.510 -0.004 0.000 1.046 137 N CA 2.762 55.806 53.050 -0.010 0.000 0.904 137 N CB -0.759 37.722 38.487 -0.009 0.000 0.964 137 N HN 0.421 8.763 8.380 -0.027 0.022 0.444 138 I N 0.530 121.097 120.570 -0.006 0.000 2.286 138 I HA -0.268 nan 4.170 nan 0.000 0.245 138 I C 1.499 177.619 176.117 0.004 0.000 1.104 138 I CA 2.539 63.843 61.300 0.007 0.000 1.397 138 I CB -0.994 37.009 38.000 0.006 0.000 1.072 138 I HN -0.432 7.618 8.210 -0.018 0.149 0.417 139 V N 0.396 120.307 119.914 -0.006 0.000 2.343 139 V HA -0.501 nan 4.120 nan 0.000 0.247 139 V C 2.346 178.440 176.094 -0.001 0.000 1.051 139 V CA 4.704 67.002 62.300 -0.004 0.000 1.036 139 V CB -1.015 30.821 31.823 0.022 0.000 0.654 139 V HN -0.441 7.658 8.190 -0.013 0.084 0.451 140 E N -1.284 118.917 120.200 0.002 0.000 2.051 140 E HA -0.358 nan 4.350 nan 0.000 0.192 140 E C 2.662 179.254 176.600 -0.014 0.000 0.991 140 E CA 2.845 59.244 56.400 -0.001 0.000 0.799 140 E CB -0.189 29.510 29.700 -0.002 0.000 0.748 140 E HN -0.043 8.318 8.360 0.002 0.000 0.449 141 A N -0.357 122.460 122.820 -0.005 0.000 1.978 141 A HA -0.249 nan 4.320 nan 0.000 0.220 141 A C 2.370 179.962 177.584 0.013 0.000 1.170 141 A CA 2.833 54.866 52.037 -0.007 0.000 0.636 141 A CB -0.786 18.240 19.000 0.044 0.000 0.810 141 A HN 0.186 8.153 8.150 0.003 0.185 0.448 142 M N -2.377 117.266 119.600 0.071 0.000 2.202 142 M HA -0.432 nan 4.480 nan 0.000 0.262 142 M C 2.161 178.516 176.300 0.092 0.000 1.063 142 M CA 3.918 59.306 55.300 0.147 0.000 1.097 142 M CB -0.305 32.289 32.600 -0.011 0.000 1.382 142 M HN 0.014 8.317 8.290 0.040 0.011 0.413 143 E N -1.444 118.753 120.200 -0.005 0.000 2.204 143 E HA -0.341 nan 4.350 nan 0.000 0.195 143 E C 2.278 178.822 176.600 -0.093 0.000 0.990 143 E CA 2.484 58.872 56.400 -0.020 0.000 0.821 143 E CB -0.752 28.939 29.700 -0.016 0.000 0.750 143 E HN -0.231 7.986 8.360 -0.011 0.136 0.477 144 R N 0.670 121.011 120.500 -0.264 0.000 2.200 144 R HA -0.241 nan 4.340 nan 0.000 0.234 144 R C 1.158 177.133 176.300 -0.541 0.000 1.127 144 R CA 1.968 57.767 56.100 -0.501 0.000 0.989 144 R CB -0.244 29.570 30.300 -0.809 0.000 0.869 144 R HN -0.531 7.548 8.270 -0.254 0.039 0.459 145 F N -3.404 116.551 119.950 0.008 0.000 2.684 145 F HA 0.178 nan 4.527 nan 0.000 0.298 145 F C -0.896 174.917 175.800 0.021 0.000 1.120 145 F CA -0.764 57.245 58.000 0.015 0.000 1.332 145 F CB 0.025 39.032 39.000 0.013 0.000 0.986 145 F HN -0.412 7.684 8.300 -0.081 0.156 0.524 146 G N -0.316 108.552 108.800 0.114 0.000 2.990 146 G HA2 0.663 nan 3.960 nan 0.000 0.208 146 G HA3 0.663 nan 3.960 nan 0.000 0.208 146 G C -1.907 173.033 174.900 0.067 0.000 1.334 146 G CA -1.531 43.626 45.100 0.095 0.000 1.024 146 G HN -0.599 7.661 8.290 0.045 0.057 0.574 147 S N -2.977 112.761 115.700 0.063 0.000 2.656 147 S HA 0.324 nan 4.470 nan 0.000 0.273 147 S C 0.984 175.617 174.600 0.055 0.000 1.168 147 S CA -0.983 57.248 58.200 0.051 0.000 0.817 147 S CB 2.728 65.957 63.200 0.049 0.000 1.146 147 S HN -0.133 8.218 8.310 0.069 0.000 0.475 148 R N 1.497 122.023 120.500 0.043 0.000 2.119 148 R HA -0.257 nan 4.340 nan 0.000 0.246 148 R C 0.386 176.715 176.300 0.049 0.000 1.146 148 R CA 2.833 58.957 56.100 0.040 0.000 0.962 148 R CB -0.911 29.401 30.300 0.020 0.000 0.863 148 R HN 0.661 8.951 8.270 0.034 0.000 0.442 149 N N -6.019 112.709 118.700 0.046 0.000 2.336 149 N HA -0.037 nan 4.740 nan 0.000 0.189 149 N C 0.053 175.599 175.510 0.061 0.000 1.113 149 N CA -0.315 52.764 53.050 0.049 0.000 0.858 149 N CB -0.066 38.444 38.487 0.038 0.000 0.970 149 N HN -0.443 7.951 8.380 0.042 0.011 0.471 150 G N -0.888 107.951 108.800 0.066 0.000 2.213 150 G HA2 -0.364 nan 3.960 nan 0.000 0.226 150 G HA3 -0.364 nan 3.960 nan 0.000 0.226 150 G C -0.894 174.043 174.900 0.063 0.000 0.992 150 G CA -0.133 45.005 45.100 0.063 0.000 0.632 150 G HN -0.080 8.058 8.290 0.066 0.191 0.511 151 K N 2.922 123.362 120.400 0.067 0.000 2.401 151 K HA 0.014 nan 4.320 nan 0.000 0.278 151 K C -0.992 175.659 176.600 0.085 0.000 1.018 151 K CA 0.516 56.848 56.287 0.074 0.000 0.981 151 K CB 0.706 33.245 32.500 0.065 0.000 0.933 151 K HN -0.783 7.638 8.250 0.061 -0.135 0.477 152 T N -2.925 111.688 114.554 0.098 0.000 2.918 152 T HA 0.340 nan 4.350 nan 0.000 0.283 152 T C 0.316 175.082 174.700 0.110 0.000 1.001 152 T CA -1.907 60.264 62.100 0.119 0.000 1.041 152 T CB 0.982 69.927 68.868 0.129 0.000 1.028 152 T HN -0.092 8.208 8.240 0.099 0.000 0.511 153 S N -0.644 115.141 115.700 0.142 0.000 2.486 153 S HA -0.028 nan 4.470 nan 0.000 0.220 153 S C 0.169 174.821 174.600 0.086 0.000 1.011 153 S CA 1.323 59.596 58.200 0.122 0.000 0.921 153 S CB 0.985 64.281 63.200 0.160 0.000 0.785 153 S HN 0.395 8.825 8.310 0.199 0.000 0.517 154 K N 0.019 120.449 120.400 0.050 0.000 2.395 154 K HA 0.393 nan 4.320 nan 0.000 0.245 154 K C -2.558 174.004 176.600 -0.062 0.000 1.017 154 K CA -1.835 54.414 56.287 -0.063 0.000 0.852 154 K CB 3.152 35.490 32.500 -0.270 0.000 1.311 154 K HN -0.433 7.865 8.250 0.080 0.000 0.452 155 K N 3.161 123.519 120.400 -0.069 0.000 2.273 155 K HA 0.111 nan 4.320 nan 0.000 0.287 155 K C -1.108 175.472 176.600 -0.034 0.000 1.089 155 K CA -0.399 55.874 56.287 -0.023 0.000 0.909 155 K CB 0.374 32.863 32.500 -0.018 0.000 1.123 155 K HN -0.044 8.562 8.250 -0.090 -0.411 0.473 156 I N 7.219 127.803 120.570 0.024 0.000 2.297 156 I HA 0.377 nan 4.170 nan 0.000 0.291 156 I C -1.026 175.190 176.117 0.165 0.000 1.033 156 I CA -1.516 59.809 61.300 0.043 0.000 1.253 156 I CB -0.736 37.300 38.000 0.061 0.000 1.396 156 I HN 0.344 8.596 8.210 0.071 0.000 0.476 157 T N 4.528 119.161 114.554 0.133 0.000 2.924 157 T HA 0.774 nan 4.350 nan 0.000 0.291 157 T C -0.774 174.031 174.700 0.176 0.000 1.045 157 T CA -2.616 59.580 62.100 0.159 0.000 1.015 157 T CB 2.929 71.847 68.868 0.084 0.000 1.103 157 T HN 0.845 9.130 8.240 0.074 0.000 0.496 158 I N 2.431 123.081 120.570 0.133 0.000 2.278 158 I HA 0.206 nan 4.170 nan 0.000 0.296 158 I C -0.338 175.806 176.117 0.046 0.000 1.121 158 I CA -0.495 60.836 61.300 0.051 0.000 1.267 158 I CB -0.660 37.217 38.000 -0.206 0.000 1.447 158 I HN 0.621 8.895 8.210 0.107 0.000 0.509 159 A N 9.676 132.547 122.820 0.085 0.000 1.898 159 A HA -0.183 nan 4.320 nan 0.000 0.216 159 A C -0.520 177.109 177.584 0.075 0.000 1.181 159 A CA 2.343 54.424 52.037 0.074 0.000 0.620 159 A CB 0.257 19.306 19.000 0.082 0.000 0.819 159 A HN 0.621 8.840 8.150 0.115 0.000 0.442 160 D N -5.161 115.307 120.400 0.114 0.000 2.609 160 D HA 0.237 nan 4.640 nan 0.000 0.239 160 D C -2.695 173.657 176.300 0.088 0.000 1.229 160 D CA -0.601 53.467 54.000 0.112 0.000 0.808 160 D CB 3.184 44.102 40.800 0.197 0.000 1.448 160 D HN -0.731 7.733 8.370 0.156 0.000 0.433 161 C N -2.400 116.834 119.300 -0.111 0.000 3.170 161 C HA 1.062 nan 4.460 nan 0.000 0.319 161 C C -1.630 172.951 174.990 -0.681 0.000 1.260 161 C CA -3.577 55.186 59.018 -0.424 0.000 1.374 161 C CB 4.135 31.819 27.740 -0.093 0.000 1.739 161 C HN 0.333 8.510 8.230 -0.089 0.000 0.479 162 G N -1.099 106.979 108.800 -1.203 0.000 2.570 162 G HA2 0.292 nan 3.960 nan 0.000 0.310 162 G HA3 0.292 nan 3.960 nan 0.000 0.310 162 G C -3.610 171.080 174.900 -0.350 0.000 1.266 162 G CA 0.452 45.201 45.100 -0.585 0.000 0.825 162 G HN -0.283 7.049 8.290 -1.595 0.000 0.483 163 Q N -0.905 118.876 119.800 -0.032 0.000 2.337 163 Q HA 0.608 nan 4.340 nan 0.000 0.266 163 Q C -0.701 175.421 176.000 0.203 0.000 1.023 163 Q CA -1.594 54.254 55.803 0.075 0.000 0.829 163 Q CB 2.192 30.948 28.738 0.030 0.000 1.306 163 Q HN -0.176 8.112 8.270 0.031 0.000 0.449 164 L N 5.655 127.005 121.223 0.212 0.000 2.349 164 L HA 0.243 nan 4.340 nan 0.000 0.200 164 L C -0.153 176.774 176.870 0.094 0.000 1.064 164 L CA 1.243 56.187 54.840 0.173 0.000 0.821 164 L CB 1.680 43.830 42.059 0.151 0.000 1.027 164 L HN 0.909 9.244 8.230 0.176 0.000 0.476 165 E N 0.000 120.247 120.200 0.079 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.432 56.400 0.053 0.000 0.976 165 E CB 0.000 29.725 29.700 0.042 0.000 0.812 165 E HN 0.000 8.414 8.360 0.091 0.000 0.440