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 1vha_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX XNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.663 174.600 0.104 0.000 1.055 0 S CA 0.000 58.249 58.200 0.081 0.000 1.107 0 S CB 0.000 63.261 63.200 0.102 0.000 0.593 1 L N -0.292 120.991 121.223 0.100 0.000 2.731 1 L HA 0.714 5.054 4.340 -0.000 0.000 0.240 1 L C 0.193 177.171 176.870 0.180 0.000 1.120 1 L CA 0.043 54.944 54.840 0.103 0.000 0.913 1 L CB 0.312 42.398 42.059 0.044 0.000 1.213 1 L HN 0.748 nan 8.230 nan 0.000 0.515 2 I N 0.850 121.517 120.570 0.163 0.000 2.534 2 I HA 0.586 4.756 4.170 -0.000 0.000 0.288 2 I C -1.238 174.925 176.117 0.076 0.000 1.077 2 I CA -0.560 60.815 61.300 0.124 0.000 1.051 2 I CB 1.230 39.273 38.000 0.072 0.000 1.234 2 I HN 0.046 nan 8.210 nan 0.000 0.425 3 R N 7.125 127.627 120.500 0.004 0.000 2.750 3 R HA 0.611 4.951 4.340 -0.000 0.000 0.281 3 R C -1.274 174.983 176.300 -0.071 0.000 0.972 3 R CA -0.778 55.272 56.100 -0.084 0.000 0.912 3 R CB 2.583 32.708 30.300 -0.291 0.000 1.187 3 R HN 0.702 nan 8.270 nan 0.000 0.464 4 I N 0.189 120.731 120.570 -0.047 0.000 2.603 4 I HA 0.728 4.898 4.170 -0.000 0.000 0.300 4 I C -0.450 175.657 176.117 -0.017 0.000 1.017 4 I CA -0.439 60.848 61.300 -0.020 0.000 1.098 4 I CB 2.192 40.193 38.000 0.002 0.000 1.279 4 I HN 0.675 nan 8.210 nan 0.000 0.437 5 G N 4.664 113.469 108.800 0.009 0.000 2.690 5 G HA2 0.413 4.373 3.960 -0.000 0.000 0.293 5 G HA3 0.413 4.373 3.960 -0.000 0.000 0.293 5 G C -2.169 172.789 174.900 0.097 0.000 1.399 5 G CA -0.318 44.802 45.100 0.033 0.000 0.890 5 G HN 0.725 nan 8.290 nan 0.000 0.485 6 H N -0.472 118.602 119.070 0.007 0.000 2.851 6 H HA 0.760 5.316 4.556 -0.000 0.000 0.372 6 H C -0.851 174.506 175.328 0.050 0.000 1.158 6 H CA -0.195 55.870 56.048 0.028 0.000 1.159 6 H CB 2.121 31.897 29.762 0.024 0.000 1.757 6 H HN 0.978 nan 8.280 nan 0.000 0.546 7 G N 2.431 110.787 108.800 -0.740 0.000 2.667 7 G HA2 0.485 4.444 3.960 -0.000 0.000 0.298 7 G HA3 0.485 4.444 3.960 -0.000 0.000 0.298 7 G C -2.329 172.344 174.900 -0.379 0.000 1.377 7 G CA -0.622 44.239 45.100 -0.399 0.000 0.964 7 G HN 0.396 nan 8.290 nan 0.000 0.493 8 F N 0.976 120.805 119.950 -0.202 0.000 2.581 8 F HA 0.709 5.236 4.527 -0.000 0.000 0.311 8 F C -1.587 174.213 175.800 0.000 0.000 1.113 8 F CA -0.907 57.059 58.000 -0.056 0.000 0.935 8 F CB 2.728 41.776 39.000 0.080 0.000 1.232 8 F HN 0.560 nan 8.300 nan 0.000 0.445 9 D N 3.323 123.294 120.400 -0.715 0.000 2.661 9 D HA 0.731 5.371 4.640 -0.000 0.000 0.228 9 D C -1.950 173.987 176.300 -0.605 0.000 1.210 9 D CA -0.279 53.432 54.000 -0.481 0.000 0.826 9 D CB 2.683 43.399 40.800 -0.141 0.000 1.542 9 D HN 0.400 nan 8.370 nan 0.000 0.447 10 V N 1.781 121.476 119.914 -0.366 0.000 2.841 10 V HA 0.500 4.620 4.120 -0.000 0.000 0.310 10 V C -1.224 174.776 176.094 -0.158 0.000 1.090 10 V CA -0.741 61.395 62.300 -0.272 0.000 0.930 10 V CB 1.950 33.596 31.823 -0.296 0.000 1.014 10 V HN 0.710 nan 8.190 nan 0.000 0.425 11 H N 2.752 121.682 119.070 -0.234 0.000 2.658 11 H HA 0.795 5.351 4.556 -0.000 0.000 0.337 11 H C -0.283 174.842 175.328 -0.339 0.000 1.009 11 H CA 0.096 56.015 56.048 -0.214 0.000 1.231 11 H CB 1.557 31.262 29.762 -0.094 0.000 1.508 11 H HN 0.937 nan 8.280 nan 0.000 0.517 12 A N 4.861 127.190 122.820 -0.818 0.000 2.309 12 A HA 0.454 4.774 4.320 -0.000 0.000 0.298 12 A C -0.871 176.304 177.584 -0.683 0.000 1.165 12 A CA -0.559 51.057 52.037 -0.702 0.000 0.821 12 A CB -0.085 18.643 19.000 -0.454 0.000 1.102 12 A HN 0.552 nan 8.150 nan 0.000 0.500 13 F N 1.369 121.146 119.950 -0.289 0.000 2.518 13 F HA 0.485 5.012 4.527 -0.000 0.000 0.359 13 F C 1.185 176.944 175.800 -0.069 0.000 1.118 13 F CA 0.341 58.255 58.000 -0.143 0.000 1.287 13 F CB 0.766 39.747 39.000 -0.032 0.000 1.132 13 F HN 0.683 nan 8.300 nan 0.000 0.587 14 G N 1.719 110.650 108.800 0.219 0.000 2.690 14 G HA2 0.659 4.619 3.960 -0.000 0.000 0.291 14 G HA3 0.659 4.619 3.960 -0.000 0.000 0.291 14 G C -1.685 173.248 174.900 0.056 0.000 1.403 14 G CA -0.860 44.280 45.100 0.067 0.000 0.864 14 G HN 0.453 nan 8.290 nan 0.000 0.480 15 E N 0.478 120.606 120.200 -0.120 0.000 2.393 15 E HA 0.593 4.943 4.350 -0.000 0.000 0.273 15 E C -1.681 174.918 176.600 -0.000 0.000 0.918 15 E CA -0.841 55.553 56.400 -0.011 0.000 0.773 15 E CB 2.517 32.217 29.700 0.000 0.000 1.275 15 E HN 0.332 nan 8.360 nan 0.000 0.451 16 D N 0.102 120.563 120.400 0.102 0.000 2.340 16 D HA 0.533 5.173 4.640 -0.000 0.000 0.240 16 D C -0.471 175.892 176.300 0.106 0.000 1.001 16 D CA -0.605 53.480 54.000 0.141 0.000 0.888 16 D CB 1.656 42.552 40.800 0.161 0.000 1.310 16 D HN 0.399 nan 8.370 nan 0.000 0.474 17 R N 1.400 121.979 120.500 0.131 0.000 2.604 17 R HA 0.446 4.786 4.340 -0.000 0.000 0.270 17 R C -3.356 173.003 176.300 0.098 0.000 1.052 17 R CA -1.644 54.511 56.100 0.093 0.000 0.902 17 R CB 1.995 32.338 30.300 0.071 0.000 1.233 17 R HN 0.197 nan 8.270 nan 0.000 0.455 18 P HA 0.339 nan 4.420 nan 0.000 0.284 18 P C -0.858 176.461 177.300 0.031 0.000 1.253 18 P CA -0.485 62.645 63.100 0.050 0.000 0.800 18 P CB 1.382 33.102 31.700 0.032 0.000 0.961 19 L N 2.951 124.196 121.223 0.036 0.000 2.422 19 L HA 0.526 4.866 4.340 -0.000 0.000 0.264 19 L C 0.095 176.972 176.870 0.012 0.000 0.984 19 L CA -1.012 53.833 54.840 0.008 0.000 0.819 19 L CB 2.364 44.423 42.059 0.000 0.000 1.330 19 L HN 0.251 nan 8.230 nan 0.000 0.410 20 I N 4.020 124.589 120.570 -0.001 0.000 2.307 20 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 20 I C -0.611 175.506 176.117 0.001 0.000 1.021 20 I CA -0.169 61.132 61.300 0.003 0.000 1.224 20 I CB 1.071 39.070 38.000 -0.002 0.000 1.376 20 I HN 0.364 nan 8.210 nan 0.000 0.470 21 I N 5.052 125.627 120.570 0.009 0.000 2.478 21 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 21 I C 0.798 176.921 176.117 0.009 0.000 1.042 21 I CA -0.545 60.760 61.300 0.009 0.000 1.067 21 I CB 1.969 39.980 38.000 0.018 0.000 1.233 21 I HN 0.810 nan 8.210 nan 0.000 0.431 22 G N 4.121 112.924 108.800 0.006 0.000 2.249 22 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.273 22 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.273 22 G C 0.990 175.894 174.900 0.005 0.000 1.036 22 G CA 0.606 45.709 45.100 0.006 0.000 0.824 22 G HN 1.610 nan 8.290 nan 0.000 0.504 23 G N -3.293 105.510 108.800 0.004 0.000 2.168 23 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.263 23 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.263 23 G C 0.352 175.256 174.900 0.006 0.000 0.977 23 G CA 0.739 45.841 45.100 0.004 0.000 0.659 23 G HN 1.700 nan 8.290 nan 0.000 0.533 24 V N 0.176 120.095 119.914 0.008 0.000 2.680 24 V HA 0.570 4.690 4.120 -0.000 0.000 0.309 24 V C 0.252 176.354 176.094 0.014 0.000 1.052 24 V CA -0.809 61.498 62.300 0.011 0.000 0.908 24 V CB 2.000 33.830 31.823 0.012 0.000 1.001 24 V HN 0.401 nan 8.190 nan 0.000 0.431 25 E N 3.154 123.363 120.200 0.016 0.000 2.229 25 E HA 0.548 4.898 4.350 -0.000 0.000 0.283 25 E C -0.904 175.713 176.600 0.028 0.000 1.030 25 E CA -0.402 56.010 56.400 0.020 0.000 0.836 25 E CB 1.553 31.264 29.700 0.018 0.000 1.068 25 E HN 0.635 nan 8.360 nan 0.000 0.401 26 V N 2.277 122.215 119.914 0.041 0.000 2.735 26 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 26 V C -2.628 173.513 176.094 0.078 0.000 1.061 26 V CA -2.406 59.925 62.300 0.053 0.000 0.913 26 V CB 1.553 33.412 31.823 0.059 0.000 1.005 26 V HN 0.630 nan 8.190 nan 0.000 0.428 27 P HA 0.317 nan 4.420 nan 0.000 0.284 27 P C -1.801 175.592 177.300 0.155 0.000 1.253 27 P CA -0.040 63.120 63.100 0.100 0.000 0.800 27 P CB 0.982 32.720 31.700 0.063 0.000 0.961 28 Y N 2.344 122.670 120.300 0.043 0.000 2.331 28 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 28 Y C -0.600 175.347 175.900 0.077 0.000 0.960 28 Y CA -0.860 57.269 58.100 0.048 0.000 1.130 28 Y CB 1.320 39.792 38.460 0.020 0.000 1.164 28 Y HN 0.452 nan 8.280 nan 0.000 0.458 29 H N 3.194 122.038 119.070 -0.376 0.000 2.458 29 H HA 0.552 5.108 4.556 -0.000 0.000 0.330 29 H C -0.956 174.188 175.328 -0.307 0.000 1.111 29 H CA -0.135 55.773 56.048 -0.234 0.000 1.245 29 H CB 1.312 30.953 29.762 -0.201 0.000 1.456 29 H HN 0.685 nan 8.280 nan 0.000 0.488 30 T N 4.099 118.276 114.554 -0.627 0.000 2.807 30 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 30 T C -0.170 174.239 174.700 -0.484 0.000 0.993 30 T CA 0.188 62.081 62.100 -0.346 0.000 0.970 30 T CB 1.049 69.881 68.868 -0.060 0.000 0.950 30 T HN 1.086 nan 8.240 nan 0.000 0.441 31 G N 2.518 111.188 108.800 -0.216 0.000 2.631 31 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.504 31 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.504 31 G C -0.603 174.332 174.900 0.058 0.000 1.306 31 G CA -1.019 44.040 45.100 -0.069 0.000 0.897 31 G HN 0.750 nan 8.290 nan 0.000 0.520 32 F N 0.380 120.326 119.950 -0.007 0.000 2.629 32 F HA 0.416 4.943 4.527 -0.000 0.000 0.377 32 F C 1.435 177.305 175.800 0.118 0.000 1.101 32 F CA 0.194 58.202 58.000 0.014 0.000 1.301 32 F CB 0.239 39.203 39.000 -0.060 0.000 1.062 32 F HN 0.418 nan 8.300 nan 0.000 0.583 33 I N 6.369 126.630 120.570 -0.514 0.000 2.396 33 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 33 I C 0.404 176.254 176.117 -0.445 0.000 1.056 33 I CA -0.382 60.632 61.300 -0.477 0.000 1.365 33 I CB 0.470 38.130 38.000 -0.566 0.000 1.407 33 I HN 0.689 nan 8.210 nan 0.000 0.509 34 A N 6.420 129.087 122.820 -0.254 0.000 2.340 34 A HA 0.355 4.675 4.320 -0.000 0.000 0.268 34 A C 0.116 177.530 177.584 -0.284 0.000 1.100 34 A CA -0.218 51.786 52.037 -0.056 0.000 0.803 34 A CB 0.133 19.211 19.000 0.129 0.000 1.043 34 A HN 0.776 nan 8.150 nan 0.000 0.488 35 H N 0.728 119.865 119.070 0.112 0.000 2.637 35 H HA 0.362 4.918 4.556 -0.000 0.000 0.245 35 H C -0.200 175.170 175.328 0.070 0.000 1.190 35 H CA 0.600 56.682 56.048 0.057 0.000 0.934 35 H CB 0.147 29.937 29.762 0.047 0.000 1.950 35 H HN 0.871 nan 8.280 nan 0.000 0.614 36 S N -0.790 115.013 115.700 0.172 0.000 2.656 36 S HA 0.028 4.498 4.470 -0.000 0.000 0.265 36 S C -0.064 174.596 174.600 0.100 0.000 1.132 36 S CA -0.626 57.672 58.200 0.163 0.000 0.819 36 S CB 1.199 64.548 63.200 0.248 0.000 1.119 36 S HN 0.036 nan 8.310 nan 0.000 0.476 37 D N 0.044 120.485 120.400 0.068 0.000 2.363 37 D HA 0.285 4.925 4.640 -0.000 0.000 0.220 37 D C 1.500 177.715 176.300 -0.142 0.000 0.994 37 D CA 0.970 54.956 54.000 -0.024 0.000 0.890 37 D CB -0.868 39.911 40.800 -0.034 0.000 0.906 37 D HN 1.814 nan 8.370 nan 0.000 0.530 38 G N 0.430 109.154 108.800 -0.126 0.000 2.143 38 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 38 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 38 G C -0.203 174.476 174.900 -0.367 0.000 0.991 38 G CA 0.064 44.922 45.100 -0.403 0.000 0.689 38 G HN 0.504 nan 8.290 nan 0.000 0.522 39 D N 0.563 120.714 120.400 -0.414 0.000 2.398 39 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 39 D C 1.526 177.464 176.300 -0.603 0.000 1.287 39 D CA 0.461 54.191 54.000 -0.450 0.000 0.992 39 D CB 0.928 41.497 40.800 -0.386 0.000 1.071 39 D HN 0.147 nan 8.370 nan 0.000 0.514 40 V N 4.504 124.251 119.914 -0.280 0.000 2.515 40 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 40 V C 2.023 178.032 176.094 -0.141 0.000 1.058 40 V CA 2.284 64.492 62.300 -0.154 0.000 1.064 40 V CB -0.147 31.627 31.823 -0.080 0.000 0.675 40 V HN 0.620 nan 8.190 nan 0.000 0.461 41 A N -0.283 122.452 122.820 -0.141 0.000 1.873 41 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 41 A C 2.113 179.642 177.584 -0.091 0.000 1.186 41 A CA 1.842 53.822 52.037 -0.095 0.000 0.616 41 A CB -0.481 18.475 19.000 -0.074 0.000 0.823 41 A HN 0.549 nan 8.150 nan 0.000 0.442 42 L N -1.523 119.617 121.223 -0.138 0.000 2.109 42 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 42 L C 2.498 179.363 176.870 -0.008 0.000 1.086 42 L CA 1.359 56.146 54.840 -0.088 0.000 0.760 42 L CB -0.881 41.114 42.059 -0.107 0.000 0.910 42 L HN 0.541 nan 8.230 nan 0.000 0.437 43 H N -0.206 118.840 119.070 -0.040 0.000 2.321 43 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 43 H C 2.390 177.686 175.328 -0.053 0.000 1.087 43 H CA 0.915 56.939 56.048 -0.041 0.000 1.319 43 H CB 0.079 29.812 29.762 -0.049 0.000 1.379 43 H HN 0.376 nan 8.280 nan 0.000 0.501 44 A N 1.020 123.871 122.820 0.051 0.000 1.902 44 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 44 A C 2.278 179.843 177.584 -0.032 0.000 1.181 44 A CA 1.316 53.339 52.037 -0.024 0.000 0.623 44 A CB -0.611 18.347 19.000 -0.070 0.000 0.818 44 A HN 0.320 nan 8.150 nan 0.000 0.443 45 L N -0.187 121.025 121.223 -0.019 0.000 2.046 45 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 45 L C 2.427 179.299 176.870 0.002 0.000 1.077 45 L CA 2.770 57.601 54.840 -0.016 0.000 0.747 45 L CB -1.034 41.016 42.059 -0.015 0.000 0.896 45 L HN 0.368 nan 8.230 nan 0.000 0.432 46 T N -0.541 114.027 114.554 0.022 0.000 2.708 46 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 46 T C 1.536 176.242 174.700 0.010 0.000 1.037 46 T CA 1.558 63.675 62.100 0.029 0.000 1.146 46 T CB -0.365 68.533 68.868 0.050 0.000 0.865 46 T HN 0.390 nan 8.240 nan 0.000 0.435 47 D N 1.206 121.609 120.400 0.005 0.000 2.123 47 D HA -0.042 4.598 4.640 -0.000 0.000 0.196 47 D C 2.364 178.659 176.300 -0.007 0.000 0.992 47 D CA 1.261 55.260 54.000 -0.003 0.000 0.833 47 D CB -0.396 40.405 40.800 0.001 0.000 0.954 47 D HN 0.398 nan 8.370 nan 0.000 0.455 48 A N 0.686 123.491 122.820 -0.024 0.000 1.902 48 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 48 A C 2.399 179.976 177.584 -0.011 0.000 1.181 48 A CA 0.954 52.978 52.037 -0.021 0.000 0.623 48 A CB -0.659 18.317 19.000 -0.040 0.000 0.818 48 A HN 0.195 nan 8.150 nan 0.000 0.443 49 I N -0.466 120.101 120.570 -0.005 0.000 2.202 49 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 49 I C 2.383 178.485 176.117 -0.025 0.000 1.091 49 I CA 0.969 62.267 61.300 -0.003 0.000 1.368 49 I CB -0.299 37.727 38.000 0.043 0.000 1.058 49 I HN 0.279 nan 8.210 nan 0.000 0.410 50 L N 0.372 121.586 121.223 -0.016 0.000 2.046 50 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 50 L C 2.677 179.528 176.870 -0.032 0.000 1.077 50 L CA 1.599 56.423 54.840 -0.027 0.000 0.747 50 L CB -1.166 40.878 42.059 -0.025 0.000 0.896 50 L HN 0.337 nan 8.230 nan 0.000 0.432 51 G N -0.395 108.394 108.800 -0.018 0.000 2.418 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 51 G C 1.754 176.635 174.900 -0.031 0.000 1.158 51 G CA 0.789 45.884 45.100 -0.008 0.000 0.771 51 G HN 0.473 nan 8.290 nan 0.000 0.545 52 A N 0.808 123.594 122.820 -0.058 0.000 1.972 52 A HA 0.337 4.657 4.320 -0.000 0.000 0.219 52 A C 2.525 180.000 177.584 -0.183 0.000 1.169 52 A CA 2.045 54.016 52.037 -0.109 0.000 0.635 52 A CB -0.404 18.515 19.000 -0.135 0.000 0.810 52 A HN 0.837 nan 8.150 nan 0.000 0.446 53 A N -1.971 120.743 122.820 -0.176 0.000 2.275 53 A HA 0.533 4.853 4.320 -0.000 0.000 0.212 53 A C 1.330 178.883 177.584 -0.052 0.000 1.201 53 A CA 1.017 52.952 52.037 -0.170 0.000 0.843 53 A CB -0.833 18.087 19.000 -0.134 0.000 0.873 53 A HN 1.999 nan 8.150 nan 0.000 0.492 54 A N -1.167 121.627 122.820 -0.042 0.000 2.869 54 A HA -0.149 4.171 4.320 -0.000 0.000 0.280 54 A C 0.656 178.234 177.584 -0.010 0.000 1.458 54 A CA 1.120 53.148 52.037 -0.015 0.000 0.776 54 A CB -2.385 16.614 19.000 -0.001 0.000 1.028 54 A HN 0.643 nan 8.150 nan 0.000 0.547 55 L N -1.314 119.897 121.223 -0.019 0.000 2.741 55 L HA 0.449 4.789 4.340 -0.000 0.000 0.237 55 L C 1.767 178.624 176.870 -0.022 0.000 1.178 55 L CA 0.511 55.339 54.840 -0.020 0.000 0.973 55 L CB -0.522 41.521 42.059 -0.027 0.000 1.255 55 L HN 1.401 nan 8.230 nan 0.000 0.498 56 G N 1.660 110.451 108.800 -0.015 0.000 2.728 56 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.269 56 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.269 56 G C -0.541 174.353 174.900 -0.010 0.000 1.334 56 G CA 0.204 45.297 45.100 -0.012 0.000 0.974 56 G HN 0.522 nan 8.290 nan 0.000 0.550 57 D N -2.070 118.318 120.400 -0.020 0.000 2.792 57 D HA 0.521 5.161 4.640 -0.000 0.000 0.335 57 D C 0.820 177.096 176.300 -0.040 0.000 1.353 57 D CA 0.015 54.003 54.000 -0.019 0.000 0.839 57 D CB 0.046 40.844 40.800 -0.003 0.000 1.396 57 D HN 0.990 nan 8.370 nan 0.000 0.479 58 I N 0.807 121.352 120.570 -0.042 0.000 2.315 58 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 58 I C 2.090 178.164 176.117 -0.070 0.000 1.125 58 I CA 2.347 63.608 61.300 -0.065 0.000 1.392 58 I CB -0.604 37.350 38.000 -0.077 0.000 1.065 58 I HN 0.661 nan 8.210 nan 0.000 0.424 59 G N -0.334 108.437 108.800 -0.049 0.000 2.509 59 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 59 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 59 G C 1.394 176.271 174.900 -0.038 0.000 1.124 59 G CA 0.268 45.347 45.100 -0.036 0.000 0.776 59 G HN 0.405 nan 8.290 nan 0.000 0.547 60 K N 0.111 120.480 120.400 -0.053 0.000 2.570 60 K HA 0.392 4.712 4.320 -0.000 0.000 0.210 60 K C 1.007 177.546 176.600 -0.101 0.000 1.048 60 K CA -0.321 55.933 56.287 -0.056 0.000 1.167 60 K CB 0.348 32.823 32.500 -0.042 0.000 0.892 60 K HN 0.255 nan 8.250 nan 0.000 0.480 61 L N -0.358 120.771 121.223 -0.157 0.000 2.255 61 L HA 0.184 4.524 4.340 -0.000 0.000 0.196 61 L C 0.180 176.848 176.870 -0.337 0.000 1.202 61 L CA 0.527 55.161 54.840 -0.343 0.000 0.819 61 L CB -0.019 41.728 42.059 -0.520 0.000 1.006 61 L HN 0.053 nan 8.230 nan 0.000 0.480 62 F N 2.395 122.340 119.950 -0.008 0.000 2.335 62 F HA 0.311 4.838 4.527 -0.000 0.000 0.365 62 F C -1.141 174.648 175.800 -0.018 0.000 1.122 62 F CA -2.633 55.361 58.000 -0.011 0.000 1.151 62 F CB -0.727 38.267 39.000 -0.010 0.000 1.282 62 F HN 0.129 nan 8.300 nan 0.000 0.513 72 A N 0.265 123.131 122.820 0.078 0.000 1.956 72 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 72 A C 0.614 178.263 177.584 0.108 0.000 1.188 72 A CA 0.660 52.756 52.037 0.098 0.000 0.675 72 A CB -0.197 18.843 19.000 0.067 0.000 0.845 72 A HN 0.463 nan 8.150 nan 0.000 0.455 73 D N 0.650 121.098 120.400 0.081 0.000 2.358 73 D HA 0.147 4.787 4.640 -0.000 0.000 0.258 73 D C 0.421 176.784 176.300 0.106 0.000 1.223 73 D CA 0.200 54.242 54.000 0.070 0.000 0.886 73 D CB 0.998 41.826 40.800 0.046 0.000 1.120 73 D HN 0.173 nan 8.370 nan 0.000 0.482 74 S N 4.117 119.872 115.700 0.092 0.000 2.423 74 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 74 S C 1.823 176.470 174.600 0.078 0.000 1.014 74 S CA 0.626 58.893 58.200 0.112 0.000 0.965 74 S CB 0.142 63.317 63.200 -0.040 0.000 0.785 74 S HN 0.569 nan 8.310 nan 0.000 0.495 75 R N 0.721 121.248 120.500 0.045 0.000 2.115 75 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 75 R C 2.643 178.987 176.300 0.073 0.000 1.111 75 R CA 1.149 57.273 56.100 0.040 0.000 0.976 75 R CB -0.674 29.638 30.300 0.020 0.000 0.870 75 R HN 0.474 nan 8.270 nan 0.000 0.445 76 G N 1.281 110.141 108.800 0.100 0.000 2.402 76 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 76 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 76 G C 1.458 176.467 174.900 0.182 0.000 1.162 76 G CA 0.367 45.552 45.100 0.142 0.000 0.777 76 G HN 0.113 nan 8.290 nan 0.000 0.539 77 L N -0.311 121.021 121.223 0.181 0.000 2.046 77 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 77 L C 2.677 179.589 176.870 0.070 0.000 1.077 77 L CA 0.491 55.404 54.840 0.122 0.000 0.747 77 L CB -0.524 41.614 42.059 0.130 0.000 0.896 77 L HN 0.209 nan 8.230 nan 0.000 0.432 78 L N 0.132 121.406 121.223 0.085 0.000 2.012 78 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 78 L C 2.734 179.664 176.870 0.101 0.000 1.073 78 L CA 1.773 56.657 54.840 0.073 0.000 0.748 78 L CB -0.503 41.585 42.059 0.048 0.000 0.891 78 L HN 0.087 nan 8.230 nan 0.000 0.431 79 R N -0.785 119.779 120.500 0.106 0.000 2.092 79 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 79 R C 2.194 178.586 176.300 0.154 0.000 1.119 79 R CA 1.259 57.449 56.100 0.149 0.000 0.970 79 R CB -0.311 30.064 30.300 0.123 0.000 0.864 79 R HN 0.383 nan 8.270 nan 0.000 0.440 80 E N 1.073 121.332 120.200 0.098 0.000 2.051 80 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 80 E C 1.802 178.401 176.600 -0.002 0.000 0.991 80 E CA 1.734 58.152 56.400 0.031 0.000 0.799 80 E CB -0.181 29.473 29.700 -0.077 0.000 0.748 80 E HN 0.308 nan 8.360 nan 0.000 0.449 81 A N -0.102 122.725 122.820 0.010 0.000 1.902 81 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 81 A C 2.283 179.904 177.584 0.062 0.000 1.181 81 A CA 1.484 53.528 52.037 0.011 0.000 0.623 81 A CB -1.035 17.979 19.000 0.023 0.000 0.818 81 A HN 0.494 nan 8.150 nan 0.000 0.443 82 F N 0.471 120.419 119.950 -0.004 0.000 2.134 82 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 82 F C 2.437 178.249 175.800 0.020 0.000 1.097 82 F CA 1.756 59.763 58.000 0.011 0.000 1.264 82 F CB -0.135 38.874 39.000 0.015 0.000 1.001 82 F HN 0.090 nan 8.300 nan 0.000 0.479 83 R N 0.121 120.566 120.500 -0.091 0.000 2.091 83 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 83 R C 2.264 178.447 176.300 -0.194 0.000 1.136 83 R CA 2.049 58.042 56.100 -0.177 0.000 0.959 83 R CB -0.649 29.644 30.300 -0.011 0.000 0.856 83 R HN 0.483 nan 8.270 nan 0.000 0.437 84 Q N -0.019 119.710 119.800 -0.118 0.000 2.170 84 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 84 Q C 2.103 178.047 176.000 -0.093 0.000 0.976 84 Q CA 1.245 56.994 55.803 -0.089 0.000 0.858 84 Q CB 0.118 28.817 28.738 -0.066 0.000 0.907 84 Q HN 0.200 nan 8.270 nan 0.000 0.433 85 V N 0.812 120.647 119.914 -0.132 0.000 2.667 85 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 85 V C 2.080 178.108 176.094 -0.110 0.000 1.065 85 V CA 1.400 63.657 62.300 -0.071 0.000 1.083 85 V CB -0.369 31.416 31.823 -0.064 0.000 0.692 85 V HN 0.347 nan 8.190 nan 0.000 0.468 86 Q N -0.440 119.154 119.800 -0.342 0.000 2.049 86 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 86 Q C 2.372 178.277 176.000 -0.158 0.000 0.971 86 Q CA 1.190 56.798 55.803 -0.324 0.000 0.833 86 Q CB -0.133 28.331 28.738 -0.458 0.000 0.896 86 Q HN 0.616 nan 8.270 nan 0.000 0.434 87 E N 0.973 121.095 120.200 -0.130 0.000 2.187 87 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 87 E C 1.558 178.121 176.600 -0.062 0.000 1.004 87 E CA 1.190 57.543 56.400 -0.078 0.000 0.813 87 E CB -0.056 29.609 29.700 -0.058 0.000 0.736 87 E HN 0.283 nan 8.360 nan 0.000 0.468 88 K N -0.852 119.525 120.400 -0.037 0.000 2.459 88 K HA 0.043 4.363 4.320 -0.000 0.000 0.193 88 K C 0.957 177.462 176.600 -0.158 0.000 1.030 88 K CA 0.517 56.789 56.287 -0.025 0.000 1.026 88 K CB 0.478 33.049 32.500 0.119 0.000 0.809 88 K HN 0.237 nan 8.250 nan 0.000 0.504 89 G N 0.596 109.298 108.800 -0.163 0.000 2.131 89 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.201 89 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.201 89 G C -0.505 174.199 174.900 -0.327 0.000 1.000 89 G CA -0.415 44.536 45.100 -0.248 0.000 0.680 89 G HN 0.212 nan 8.290 nan 0.000 0.514 90 Y N 0.323 120.583 120.300 -0.067 0.000 2.528 90 Y HA 0.686 5.236 4.550 -0.000 0.000 0.335 90 Y C 0.707 176.598 175.900 -0.015 0.000 1.093 90 Y CA -0.338 57.744 58.100 -0.031 0.000 1.134 90 Y CB 1.666 40.114 38.460 -0.021 0.000 1.253 90 Y HN 0.342 nan 8.280 nan 0.000 0.478 91 K N 0.084 120.642 120.400 0.264 0.000 2.439 91 K HA 0.683 5.003 4.320 -0.000 0.000 0.260 91 K C -1.765 175.005 176.600 0.283 0.000 1.032 91 K CA -1.000 55.468 56.287 0.303 0.000 0.882 91 K CB 1.572 34.205 32.500 0.221 0.000 1.420 91 K HN 0.394 nan 8.250 nan 0.000 0.455 92 I N 1.867 122.599 120.570 0.271 0.000 2.441 92 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 92 I C 1.170 177.344 176.117 0.096 0.000 1.049 92 I CA 0.508 61.898 61.300 0.151 0.000 1.381 92 I CB 1.436 39.481 38.000 0.074 0.000 1.409 92 I HN 0.966 nan 8.210 nan 0.000 0.523 93 G N 5.636 114.482 108.800 0.076 0.000 2.508 93 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 93 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 93 G C 0.292 175.213 174.900 0.036 0.000 1.206 93 G CA 0.382 45.515 45.100 0.056 0.000 0.822 93 G HN 0.678 nan 8.290 nan 0.000 0.550 94 N N -1.503 117.214 118.700 0.029 0.000 3.265 94 N HA 0.334 5.074 4.740 -0.000 0.000 0.235 94 N C -1.473 174.045 175.510 0.013 0.000 1.343 94 N CA -0.074 52.986 53.050 0.016 0.000 0.904 94 N CB 1.902 40.397 38.487 0.014 0.000 1.492 94 N HN 0.664 nan 8.380 nan 0.000 0.504 95 V N -2.018 117.900 119.914 0.006 0.000 2.962 95 V HA 0.763 4.883 4.120 -0.000 0.000 0.313 95 V C -1.413 174.683 176.094 0.003 0.000 1.099 95 V CA -0.619 61.684 62.300 0.004 0.000 0.971 95 V CB 1.901 33.722 31.823 -0.003 0.000 1.028 95 V HN 0.840 nan 8.190 nan 0.000 0.430 96 D N 2.073 122.477 120.400 0.005 0.000 2.788 96 D HA 0.674 5.314 4.640 -0.000 0.000 0.247 96 D C -1.412 174.891 176.300 0.005 0.000 1.236 96 D CA -0.146 53.858 54.000 0.007 0.000 0.898 96 D CB 1.822 42.631 40.800 0.015 0.000 1.401 96 D HN 0.584 nan 8.370 nan 0.000 0.549 97 I N 2.032 122.603 120.570 0.002 0.000 2.441 97 I HA 0.369 4.539 4.170 -0.000 0.000 0.295 97 I C 0.198 176.319 176.117 0.007 0.000 0.994 97 I CA -0.338 60.961 61.300 -0.002 0.000 1.144 97 I CB 2.257 40.250 38.000 -0.012 0.000 1.314 97 I HN 0.229 nan 8.210 nan 0.000 0.445 98 T N 6.829 121.391 114.554 0.014 0.000 2.991 98 T HA 0.545 4.895 4.350 -0.000 0.000 0.347 98 T C 0.044 174.757 174.700 0.021 0.000 1.122 98 T CA -0.297 61.816 62.100 0.023 0.000 1.062 98 T CB 0.019 68.911 68.868 0.039 0.000 1.043 98 T HN 0.220 nan 8.240 nan 0.000 0.491 99 I N 3.739 124.316 120.570 0.012 0.000 2.471 99 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 99 I C 0.122 176.247 176.117 0.015 0.000 1.079 99 I CA -0.191 61.114 61.300 0.007 0.000 1.398 99 I CB 0.638 38.642 38.000 0.006 0.000 1.403 99 I HN 0.471 nan 8.210 nan 0.000 0.530 100 I N 6.940 127.517 120.570 0.012 0.000 2.359 100 I HA 0.619 4.789 4.170 -0.000 0.000 0.284 100 I C -0.009 176.106 176.117 -0.004 0.000 1.018 100 I CA -0.140 61.163 61.300 0.005 0.000 1.173 100 I CB 1.009 39.017 38.000 0.013 0.000 1.326 100 I HN 0.645 nan 8.210 nan 0.000 0.462 101 A N 4.632 127.458 122.820 0.009 0.000 2.594 101 A HA 0.572 4.892 4.320 -0.000 0.000 0.295 101 A C -0.749 176.856 177.584 0.035 0.000 1.071 101 A CA -0.585 51.472 52.037 0.033 0.000 0.685 101 A CB 1.833 20.875 19.000 0.070 0.000 1.285 101 A HN 0.501 nan 8.150 nan 0.000 0.405 102 Q N 0.709 120.542 119.800 0.055 0.000 3.122 102 Q HA 0.603 4.943 4.340 -0.000 0.000 0.360 102 Q C -0.277 175.759 176.000 0.059 0.000 1.300 102 Q CA 0.626 56.457 55.803 0.047 0.000 0.982 102 Q CB -0.275 28.494 28.738 0.052 0.000 1.534 102 Q HN 1.108 nan 8.270 nan 0.000 0.474 103 A N 1.106 123.958 122.820 0.054 0.000 2.413 103 A HA 0.822 5.142 4.320 -0.000 0.000 0.307 103 A C -2.048 175.558 177.584 0.038 0.000 1.087 103 A CA -1.106 50.961 52.037 0.050 0.000 0.750 103 A CB 0.879 19.916 19.000 0.062 0.000 1.296 103 A HN 0.480 nan 8.150 nan 0.000 0.423 104 P HA 0.329 nan 4.420 nan 0.000 0.239 104 P C 0.781 178.103 177.300 0.037 0.000 1.215 104 P CA 0.620 63.738 63.100 0.030 0.000 0.654 104 P CB -0.370 31.345 31.700 0.025 0.000 1.146 108 P HA -0.034 nan 4.420 nan 0.000 0.222 108 P C 0.305 177.406 177.300 -0.332 0.000 1.147 108 P CA 1.031 63.986 63.100 -0.241 0.000 0.790 108 P CB 0.069 31.556 31.700 -0.355 0.000 0.780 109 H N -2.190 116.877 119.070 -0.006 0.000 2.705 109 H HA 0.185 4.741 4.556 -0.000 0.000 0.269 109 H C 1.806 177.128 175.328 -0.010 0.000 0.998 109 H CA -0.094 55.950 56.048 -0.008 0.000 1.193 109 H CB 0.288 30.046 29.762 -0.008 0.000 1.485 109 H HN 0.060 nan 8.280 nan 0.000 0.521 110 I N 1.558 122.177 120.570 0.081 0.000 2.118 110 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 110 I C 1.734 177.866 176.117 0.025 0.000 1.070 110 I CA 1.410 62.737 61.300 0.045 0.000 1.327 110 I CB -0.662 37.353 38.000 0.024 0.000 1.034 110 I HN 0.130 nan 8.210 nan 0.000 0.405 111 D N 1.010 121.416 120.400 0.011 0.000 2.178 111 D HA -0.019 4.621 4.640 -0.000 0.000 0.201 111 D C 1.307 177.611 176.300 0.007 0.000 0.980 111 D CA 0.837 54.838 54.000 0.002 0.000 0.842 111 D CB -0.126 40.670 40.800 -0.008 0.000 0.948 111 D HN 0.312 nan 8.370 nan 0.000 0.472 115 A N 2.122 124.934 122.820 -0.015 0.000 1.877 115 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 115 A C 1.800 179.370 177.584 -0.025 0.000 1.186 115 A CA 1.631 53.657 52.037 -0.018 0.000 0.620 115 A CB -0.320 18.674 19.000 -0.011 0.000 0.822 115 A HN 0.189 nan 8.150 nan 0.000 0.443 116 K N -0.603 119.784 120.400 -0.021 0.000 2.057 116 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 116 K C 1.825 178.402 176.600 -0.039 0.000 1.050 116 K CA 1.457 57.729 56.287 -0.025 0.000 0.935 116 K CB -0.353 32.136 32.500 -0.019 0.000 0.715 116 K HN 0.530 nan 8.250 nan 0.000 0.439 117 I N 1.068 121.614 120.570 -0.041 0.000 2.226 117 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 117 I C 2.511 178.579 176.117 -0.082 0.000 1.100 117 I CA 1.026 62.292 61.300 -0.055 0.000 1.374 117 I CB -0.348 37.625 38.000 -0.045 0.000 1.057 117 I HN 0.144 nan 8.210 nan 0.000 0.413 118 A N 0.096 122.873 122.820 -0.071 0.000 1.902 118 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 118 A C 2.352 179.871 177.584 -0.108 0.000 1.181 118 A CA 1.642 53.627 52.037 -0.087 0.000 0.623 118 A CB -0.548 18.417 19.000 -0.057 0.000 0.818 118 A HN 0.387 nan 8.150 nan 0.000 0.443 119 E N 0.236 120.388 120.200 -0.079 0.000 2.058 119 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 119 E C 1.277 177.816 176.600 -0.100 0.000 0.997 119 E CA 1.639 57.996 56.400 -0.071 0.000 0.801 119 E CB -0.263 29.412 29.700 -0.042 0.000 0.746 119 E HN 0.553 nan 8.360 nan 0.000 0.450 120 D N 0.009 120.346 120.400 -0.105 0.000 2.183 120 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 120 D C 1.699 177.830 176.300 -0.282 0.000 0.969 120 D CA 0.554 54.484 54.000 -0.116 0.000 0.842 120 D CB 0.017 40.780 40.800 -0.062 0.000 0.957 120 D HN 0.247 nan 8.370 nan 0.000 0.484 121 L N 0.220 121.207 121.223 -0.394 0.000 2.611 121 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 121 L C 0.043 176.353 176.870 -0.933 0.000 1.137 121 L CA 0.028 54.372 54.840 -0.827 0.000 0.901 121 L CB -0.248 41.537 42.059 -0.457 0.000 1.098 121 L HN -0.085 nan 8.230 nan 0.000 0.456 122 Q N 0.043 119.544 119.800 -0.499 0.000 2.435 122 Q HA -0.233 4.107 4.340 -0.000 0.000 0.312 122 Q C 0.002 175.898 176.000 -0.173 0.000 1.333 122 Q CA 0.659 56.305 55.803 -0.261 0.000 0.883 122 Q CB -2.001 26.641 28.738 -0.159 0.000 1.170 122 Q HN 0.754 nan 8.270 nan 0.000 0.443 123 C N -3.601 115.605 119.300 -0.157 0.000 3.235 123 C HA 0.742 5.202 4.460 -0.000 0.000 0.351 123 C C 0.108 175.064 174.990 -0.057 0.000 1.520 123 C CA -1.059 57.909 59.018 -0.082 0.000 1.474 123 C CB 1.594 29.285 27.740 -0.081 0.000 2.019 123 C HN 0.437 nan 8.230 nan 0.000 0.446 124 D N -0.454 119.926 120.400 -0.033 0.000 2.264 124 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 124 D C 0.988 177.272 176.300 -0.027 0.000 1.070 124 D CA -0.447 53.539 54.000 -0.024 0.000 0.912 124 D CB 0.829 41.622 40.800 -0.012 0.000 1.193 124 D HN 0.592 nan 8.370 nan 0.000 0.427 125 I N 2.064 122.620 120.570 -0.024 0.000 2.530 125 I HA -0.160 4.010 4.170 -0.000 0.000 0.257 125 I C 1.677 177.785 176.117 -0.016 0.000 1.179 125 I CA 1.065 62.352 61.300 -0.022 0.000 1.440 125 I CB 0.085 38.075 38.000 -0.017 0.000 1.087 125 I HN 0.566 nan 8.210 nan 0.000 0.440 126 E N 0.696 120.889 120.200 -0.012 0.000 2.482 126 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 126 E C 1.442 178.039 176.600 -0.005 0.000 1.047 126 E CA 0.704 57.100 56.400 -0.007 0.000 0.869 126 E CB 0.163 29.860 29.700 -0.004 0.000 0.836 126 E HN 0.661 nan 8.360 nan 0.000 0.520 127 Q N -0.298 119.496 119.800 -0.009 0.000 2.319 127 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 127 Q C -0.440 175.555 176.000 -0.009 0.000 0.896 127 Q CA -0.119 55.681 55.803 -0.005 0.000 0.942 127 Q CB 1.446 30.181 28.738 -0.006 0.000 1.083 127 Q HN -0.055 nan 8.270 nan 0.000 0.510 128 V N 1.368 121.274 119.914 -0.013 0.000 2.487 128 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 128 V C -0.784 175.305 176.094 -0.009 0.000 1.028 128 V CA -0.961 61.330 62.300 -0.015 0.000 0.860 128 V CB 1.695 33.504 31.823 -0.024 0.000 0.991 128 V HN 0.119 nan 8.190 nan 0.000 0.427 129 N N 3.169 121.866 118.700 -0.005 0.000 2.258 129 N HA 0.753 5.493 4.740 -0.000 0.000 0.299 129 N C -1.486 174.023 175.510 -0.001 0.000 1.047 129 N CA -0.320 52.730 53.050 -0.001 0.000 0.814 129 N CB 2.179 40.668 38.487 0.003 0.000 1.413 129 N HN 0.391 nan 8.380 nan 0.000 0.478 130 V N 2.818 122.733 119.914 0.001 0.000 2.709 130 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 130 V C -0.664 175.434 176.094 0.007 0.000 1.062 130 V CA -0.756 61.545 62.300 0.002 0.000 0.901 130 V CB 1.723 33.546 31.823 0.001 0.000 1.003 130 V HN 0.822 nan 8.190 nan 0.000 0.425 131 K N 3.016 123.422 120.400 0.009 0.000 2.512 131 K HA 0.978 5.298 4.320 -0.000 0.000 0.263 131 K C -1.237 175.372 176.600 0.014 0.000 0.966 131 K CA -0.879 55.416 56.287 0.012 0.000 0.851 131 K CB 2.845 35.353 32.500 0.012 0.000 1.395 131 K HN 0.815 nan 8.250 nan 0.000 0.440 132 A N 0.898 123.728 122.820 0.016 0.000 2.393 132 A HA 0.674 4.994 4.320 -0.000 0.000 0.306 132 A C -1.095 176.499 177.584 0.016 0.000 1.050 132 A CA -0.605 51.443 52.037 0.018 0.000 0.724 132 A CB 2.113 21.128 19.000 0.024 0.000 1.248 132 A HN 0.722 nan 8.150 nan 0.000 0.424 133 T N 0.136 114.698 114.554 0.015 0.000 2.865 133 T HA 0.807 5.157 4.350 -0.000 0.000 0.294 133 T C -0.077 174.626 174.700 0.006 0.000 1.119 133 T CA 0.353 62.459 62.100 0.010 0.000 1.007 133 T CB 1.667 70.540 68.868 0.009 0.000 1.225 133 T HN 1.524 nan 8.240 nan 0.000 0.515 134 T N -1.187 113.368 114.554 0.001 0.000 2.940 134 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 134 T C 0.865 175.553 174.700 -0.020 0.000 1.045 134 T CA -0.021 62.075 62.100 -0.007 0.000 1.018 134 T CB 1.247 70.115 68.868 0.000 0.000 1.151 134 T HN 0.688 nan 8.240 nan 0.000 0.529 135 T N -2.065 112.468 114.554 -0.035 0.000 3.186 135 T HA 0.305 4.655 4.350 -0.000 0.000 0.257 135 T C 0.155 174.835 174.700 -0.034 0.000 1.029 135 T CA -0.372 61.699 62.100 -0.049 0.000 0.916 135 T CB -0.871 67.941 68.868 -0.093 0.000 1.041 135 T HN 0.887 nan 8.240 nan 0.000 0.562 136 E N 1.353 121.541 120.200 -0.019 0.000 2.252 136 E HA -0.218 4.132 4.350 -0.000 0.000 0.218 136 E C -0.032 176.562 176.600 -0.010 0.000 1.253 136 E CA 0.083 56.476 56.400 -0.011 0.000 0.705 136 E CB -1.209 28.485 29.700 -0.010 0.000 1.172 136 E HN 0.399 nan 8.360 nan 0.000 0.369 137 K N -2.493 117.902 120.400 -0.008 0.000 3.407 137 K HA -0.193 4.127 4.320 -0.000 0.000 0.312 137 K C -0.185 176.410 176.600 -0.009 0.000 1.302 137 K CA 1.373 57.659 56.287 -0.002 0.000 0.931 137 K CB -1.326 31.177 32.500 0.005 0.000 1.257 137 K HN 0.474 nan 8.250 nan 0.000 0.454 138 L N -0.118 121.088 121.223 -0.027 0.000 2.331 138 L HA 0.681 5.021 4.340 -0.000 0.000 0.275 138 L C 1.250 178.079 176.870 -0.069 0.000 1.022 138 L CA -0.158 54.661 54.840 -0.034 0.000 0.812 138 L CB 1.599 43.638 42.059 -0.033 0.000 1.257 138 L HN 0.349 nan 8.230 nan 0.000 0.435 139 G N 1.329 110.100 108.800 -0.049 0.000 2.796 139 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.226 139 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.226 139 G C 0.092 174.959 174.900 -0.056 0.000 1.381 139 G CA 0.305 45.359 45.100 -0.078 0.000 0.867 139 G HN 0.839 nan 8.290 nan 0.000 0.552 140 F N -0.699 119.252 119.950 0.002 0.000 2.269 140 F HA 0.015 4.542 4.527 -0.000 0.000 0.301 140 F C 2.657 178.444 175.800 -0.022 0.000 1.082 140 F CA 2.246 60.237 58.000 -0.015 0.000 1.360 140 F CB -1.333 37.645 39.000 -0.038 0.000 1.041 140 F HN 0.813 nan 8.300 nan 0.000 0.512 141 T N -2.270 112.066 114.554 -0.364 0.000 2.896 141 T HA 0.114 4.464 4.350 -0.000 0.000 0.263 141 T C 2.240 176.914 174.700 -0.043 0.000 1.050 141 T CA 0.829 62.835 62.100 -0.156 0.000 1.140 141 T CB -1.276 67.437 68.868 -0.259 0.000 0.877 141 T HN 0.383 nan 8.240 nan 0.000 0.457 142 G N 1.375 110.128 108.800 -0.077 0.000 2.422 142 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 142 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 142 G C 1.808 176.724 174.900 0.026 0.000 1.146 142 G CA 0.012 45.100 45.100 -0.021 0.000 0.769 142 G HN 0.498 nan 8.290 nan 0.000 0.547 143 R N -0.008 120.521 120.500 0.047 0.000 2.313 143 R HA 0.111 4.451 4.340 -0.000 0.000 0.199 143 R C 0.501 176.869 176.300 0.114 0.000 0.958 143 R CA 0.209 56.354 56.100 0.074 0.000 1.047 143 R CB 0.001 30.350 30.300 0.083 0.000 0.955 143 R HN 0.417 nan 8.270 nan 0.000 0.481 144 Q N -0.398 119.484 119.800 0.138 0.000 2.487 144 Q HA -0.233 4.107 4.340 -0.000 0.000 0.279 144 Q C -0.117 176.084 176.000 0.335 0.000 1.228 144 Q CA 0.784 56.733 55.803 0.245 0.000 0.873 144 Q CB -1.306 27.556 28.738 0.208 0.000 1.260 144 Q HN 0.510 nan 8.270 nan 0.000 0.471 145 E N -0.521 119.801 120.200 0.203 0.000 2.385 145 E HA 0.182 4.532 4.350 -0.000 0.000 0.194 145 E C 0.992 177.478 176.600 -0.190 0.000 1.013 145 E CA 0.649 57.129 56.400 0.134 0.000 0.866 145 E CB 0.606 30.365 29.700 0.099 0.000 0.832 145 E HN 0.518 nan 8.360 nan 0.000 0.500 146 G N 0.782 109.339 108.800 -0.404 0.000 2.342 146 G HA2 0.417 4.377 3.960 -0.000 0.000 0.297 146 G HA3 0.417 4.377 3.960 -0.000 0.000 0.297 146 G C -1.574 173.048 174.900 -0.464 0.000 1.313 146 G CA -0.846 43.635 45.100 -1.033 0.000 0.830 146 G HN 0.098 nan 8.290 nan 0.000 0.506 147 I N -2.671 117.696 120.570 -0.337 0.000 3.002 147 I HA 0.968 5.138 4.170 -0.000 0.000 0.310 147 I C -0.027 176.084 176.117 -0.009 0.000 1.087 147 I CA -1.329 59.936 61.300 -0.058 0.000 1.017 147 I CB 2.081 40.099 38.000 0.030 0.000 1.226 147 I HN 1.117 nan 8.210 nan 0.000 0.443 148 A N 2.307 125.120 122.820 -0.012 0.000 2.530 148 A HA 0.898 5.218 4.320 -0.000 0.000 0.288 148 A C -1.443 176.084 177.584 -0.096 0.000 1.172 148 A CA -0.601 51.381 52.037 -0.092 0.000 0.733 148 A CB 1.718 20.714 19.000 -0.007 0.000 1.320 148 A HN 1.034 nan 8.150 nan 0.000 0.419 149 C N -0.401 118.791 119.300 -0.181 0.000 3.181 149 C HA 0.714 5.174 4.460 -0.000 0.000 0.362 149 C C -1.170 173.809 174.990 -0.018 0.000 1.125 149 C CA -0.230 58.745 59.018 -0.072 0.000 1.265 149 C CB 0.870 28.562 27.740 -0.080 0.000 1.632 149 C HN 1.058 nan 8.230 nan 0.000 0.525 150 E N 2.229 122.473 120.200 0.074 0.000 2.238 150 E HA 0.843 5.193 4.350 -0.000 0.000 0.267 150 E C -0.775 175.825 176.600 0.000 0.000 0.887 150 E CA -0.288 56.177 56.400 0.108 0.000 0.769 150 E CB 1.964 31.792 29.700 0.214 0.000 1.187 150 E HN 1.076 nan 8.360 nan 0.000 0.416 151 A N 2.214 124.975 122.820 -0.098 0.000 2.549 151 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 151 A C -1.299 176.240 177.584 -0.075 0.000 1.061 151 A CA -0.632 51.364 52.037 -0.069 0.000 0.690 151 A CB 1.381 20.342 19.000 -0.066 0.000 1.287 151 A HN 0.566 nan 8.150 nan 0.000 0.402 152 V N -1.537 118.376 119.914 -0.002 0.000 2.735 152 V HA 1.007 5.127 4.120 -0.000 0.000 0.310 152 V C -0.143 175.961 176.094 0.017 0.000 1.061 152 V CA -0.310 62.010 62.300 0.034 0.000 0.913 152 V CB 1.175 33.039 31.823 0.068 0.000 1.005 152 V HN 2.210 nan 8.190 nan 0.000 0.428 153 A N 3.980 126.810 122.820 0.017 0.000 2.449 153 A HA 0.895 5.215 4.320 -0.000 0.000 0.302 153 A C -1.459 176.127 177.584 0.003 0.000 1.048 153 A CA -0.635 51.407 52.037 0.008 0.000 0.708 153 A CB 1.839 20.840 19.000 0.002 0.000 1.274 153 A HN 1.552 nan 8.150 nan 0.000 0.410 154 L N 2.605 123.832 121.223 0.007 0.000 2.325 154 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 154 L C -1.224 175.651 176.870 0.008 0.000 1.004 154 L CA -0.260 54.582 54.840 0.004 0.000 0.823 154 L CB 1.062 43.132 42.059 0.017 0.000 1.236 154 L HN 0.654 nan 8.230 nan 0.000 0.415 155 L N 5.842 127.050 121.223 -0.025 0.000 2.331 155 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 155 L C -0.522 176.412 176.870 0.105 0.000 1.022 155 L CA -0.613 54.227 54.840 0.001 0.000 0.812 155 L CB 1.864 43.793 42.059 -0.217 0.000 1.257 155 L HN 0.550 nan 8.230 nan 0.000 0.435 156 I N 1.635 122.326 120.570 0.203 0.000 2.569 156 I HA 0.381 4.551 4.170 -0.000 0.000 0.296 156 I C -0.119 176.158 176.117 0.266 0.000 1.028 156 I CA -0.968 60.456 61.300 0.208 0.000 1.082 156 I CB 2.146 40.217 38.000 0.120 0.000 1.264 156 I HN 0.479 nan 8.210 nan 0.000 0.429 157 R N 4.032 124.632 120.500 0.166 0.000 2.449 157 R HA 0.104 4.444 4.340 -0.000 0.000 0.296 157 R C -0.280 176.007 176.300 -0.021 0.000 1.047 157 R CA 0.277 56.362 56.100 -0.025 0.000 1.018 157 R CB 0.345 30.599 30.300 -0.076 0.000 0.962 157 R HN 0.569 nan 8.270 nan 0.000 0.428 158 Q N 0.000 119.760 119.800 -0.066 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 158 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481