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 1sjn_1_A DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSFD E 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 T N 4.188 118.746 114.554 0.008 0.000 2.884 3 T HA 0.462 4.807 4.350 -0.009 0.000 0.298 3 T C 0.646 175.352 174.700 0.011 0.000 0.998 3 T CA -0.040 62.066 62.100 0.011 0.000 1.124 3 T CB 0.735 69.609 68.868 0.009 0.000 0.931 3 T HN 0.748 nan 8.240 nan 0.000 0.531 4 T N 1.168 115.730 114.554 0.014 0.000 2.928 4 T HA 0.675 5.020 4.350 -0.009 0.000 0.284 4 T C -0.648 174.061 174.700 0.016 0.000 1.008 4 T CA -0.999 61.109 62.100 0.013 0.000 1.057 4 T CB 1.122 69.998 68.868 0.013 0.000 1.018 4 T HN 0.310 nan 8.240 nan 0.000 0.493 5 L N 2.306 123.538 121.223 0.015 0.000 2.406 5 L HA 0.708 5.043 4.340 -0.009 0.000 0.270 5 L C -0.052 176.829 176.870 0.017 0.000 0.982 5 L CA -0.668 54.183 54.840 0.018 0.000 0.843 5 L CB 1.081 43.149 42.059 0.015 0.000 1.225 5 L HN 1.054 nan 8.230 nan 0.000 0.412 6 A N 5.838 128.669 122.820 0.018 0.000 2.488 6 A HA 0.524 4.839 4.320 -0.009 0.000 0.249 6 A C -0.410 177.184 177.584 0.016 0.000 1.083 6 A CA 0.065 52.111 52.037 0.015 0.000 0.768 6 A CB -0.013 18.995 19.000 0.013 0.000 1.017 6 A HN 0.811 nan 8.150 nan 0.000 0.496 7 I N 2.940 123.519 120.570 0.014 0.000 2.619 7 I HA 0.526 4.690 4.170 -0.009 0.000 0.292 7 I C -1.230 174.894 176.117 0.011 0.000 1.100 7 I CA -0.724 60.586 61.300 0.017 0.000 1.043 7 I CB 2.114 40.128 38.000 0.024 0.000 1.239 7 I HN 0.357 nan 8.210 nan 0.000 0.420 8 V N 7.402 127.321 119.914 0.009 0.000 2.398 8 V HA 0.471 4.585 4.120 -0.009 0.000 0.286 8 V C 0.200 176.299 176.094 0.009 0.000 1.026 8 V CA -0.663 61.639 62.300 0.003 0.000 0.868 8 V CB 1.515 33.334 31.823 -0.006 0.000 0.982 8 V HN 0.633 nan 8.190 nan 0.000 0.443 9 R N 4.137 124.641 120.500 0.006 0.000 2.308 9 R HA 0.313 4.648 4.340 -0.009 0.000 0.325 9 R C 0.854 177.156 176.300 0.002 0.000 1.161 9 R CA -0.246 55.858 56.100 0.007 0.000 1.022 9 R CB 0.386 30.685 30.300 -0.001 0.000 1.091 9 R HN 0.686 nan 8.270 nan 0.000 0.497 10 L N 0.563 121.790 121.223 0.006 0.000 2.083 10 L HA -0.124 4.211 4.340 -0.009 0.000 0.209 10 L C 0.986 177.858 176.870 0.003 0.000 1.083 10 L CA 1.233 56.075 54.840 0.003 0.000 0.752 10 L CB -0.079 41.984 42.059 0.007 0.000 0.899 10 L HN 0.468 nan 8.230 nan 0.000 0.433 11 D N 0.115 120.518 120.400 0.005 0.000 2.454 11 D HA 0.141 4.776 4.640 -0.009 0.000 0.225 11 D C -1.688 174.603 176.300 -0.015 0.000 1.081 11 D CA -2.079 51.919 54.000 -0.002 0.000 0.864 11 D CB 1.625 42.427 40.800 0.004 0.000 1.040 11 D HN -0.041 nan 8.370 nan 0.000 0.517 12 P HA 0.042 nan 4.420 nan 0.000 0.233 12 P C 1.132 178.408 177.300 -0.040 0.000 1.167 12 P CA 0.223 63.308 63.100 -0.026 0.000 0.770 12 P CB 0.396 32.084 31.700 -0.019 0.000 0.837 13 G N -0.212 108.562 108.800 -0.042 0.000 2.813 13 G HA2 0.094 4.048 3.960 -0.009 0.000 0.209 13 G HA3 0.094 4.048 3.960 -0.009 0.000 0.209 13 G C 0.653 175.496 174.900 -0.095 0.000 1.150 13 G CA -0.020 45.047 45.100 -0.056 0.000 0.785 13 G HN 0.215 nan 8.290 nan 0.000 0.535 14 L N 0.810 121.962 121.223 -0.118 0.000 2.360 14 L HA 0.385 4.720 4.340 -0.009 0.000 0.271 14 L C -2.119 174.584 176.870 -0.278 0.000 1.057 14 L CA -2.213 52.486 54.840 -0.235 0.000 0.803 14 L CB 1.639 43.583 42.059 -0.191 0.000 1.207 14 L HN -0.142 nan 8.230 nan 0.000 0.445 15 P HA 0.078 nan 4.420 nan 0.000 0.272 15 P C -0.605 176.596 177.300 -0.166 0.000 1.223 15 P CA -0.571 62.333 63.100 -0.328 0.000 0.784 15 P CB 0.498 31.958 31.700 -0.400 0.000 0.923 16 L N 4.920 126.129 121.223 -0.024 0.000 2.453 16 L HA 0.246 4.581 4.340 -0.009 0.000 0.272 16 L C -2.039 174.932 176.870 0.167 0.000 1.182 16 L CA -1.548 53.326 54.840 0.057 0.000 0.858 16 L CB -0.826 41.252 42.059 0.032 0.000 1.120 16 L HN 0.326 nan 8.230 nan 0.000 0.474 17 P HA 0.134 nan 4.420 nan 0.000 0.265 17 P C -1.260 176.095 177.300 0.092 0.000 1.187 17 P CA 0.108 63.313 63.100 0.175 0.000 0.766 17 P CB 0.565 32.317 31.700 0.088 0.000 0.820 18 S N 1.550 117.283 115.700 0.055 0.000 2.607 18 S HA 0.516 4.981 4.470 -0.009 0.000 0.273 18 S C -0.770 173.819 174.600 -0.018 0.000 1.148 18 S CA -1.183 57.030 58.200 0.022 0.000 0.833 18 S CB 1.490 64.712 63.200 0.036 0.000 1.130 18 S HN 0.235 nan 8.310 nan 0.000 0.470 19 R N 0.880 121.366 120.500 -0.023 0.000 2.291 19 R HA 0.458 4.793 4.340 -0.009 0.000 0.333 19 R C 1.574 177.821 176.300 -0.088 0.000 1.082 19 R CA 0.372 56.448 56.100 -0.040 0.000 0.948 19 R CB 0.320 30.611 30.300 -0.015 0.000 1.009 19 R HN 0.857 nan 8.270 nan 0.000 0.460 20 A N 4.183 126.913 122.820 -0.150 0.000 1.958 20 A HA -0.169 4.146 4.320 -0.009 0.000 0.221 20 A C 0.431 177.645 177.584 -0.617 0.000 1.178 20 A CA 1.393 53.219 52.037 -0.352 0.000 0.642 20 A CB -0.210 18.567 19.000 -0.371 0.000 0.816 20 A HN 0.679 nan 8.150 nan 0.000 0.453 21 H N -1.425 117.646 119.070 0.001 0.000 2.985 21 H HA 0.280 4.829 4.556 -0.012 0.000 0.360 21 H C -1.456 173.874 175.328 0.002 0.000 1.221 21 H CA -1.318 54.732 56.048 0.003 0.000 1.121 21 H CB 0.621 30.384 29.762 0.002 0.000 1.854 21 H HN 0.207 nan 8.280 nan 0.000 0.551 22 D N 0.276 120.757 120.400 0.136 0.000 2.455 22 D HA 0.186 4.820 4.640 -0.009 0.000 0.241 22 D C 1.513 177.850 176.300 0.061 0.000 1.138 22 D CA 1.454 55.497 54.000 0.071 0.000 0.877 22 D CB 0.591 41.423 40.800 0.052 0.000 1.187 22 D HN 0.889 nan 8.370 nan 0.000 0.451 23 G N 1.945 110.769 108.800 0.039 0.000 2.212 23 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.266 23 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.266 23 G C 0.180 175.099 174.900 0.032 0.000 0.978 23 G CA 0.174 45.291 45.100 0.030 0.000 0.632 23 G HN 0.553 nan 8.290 nan 0.000 0.537 24 D N 0.137 120.565 120.400 0.047 0.000 2.443 24 D HA 0.518 5.153 4.640 -0.009 0.000 0.239 24 D C 1.539 177.848 176.300 0.016 0.000 1.136 24 D CA 0.750 54.776 54.000 0.044 0.000 0.879 24 D CB 0.964 41.794 40.800 0.050 0.000 1.195 24 D HN 0.418 nan 8.370 nan 0.000 0.443 25 A N 2.489 125.315 122.820 0.010 0.000 1.969 25 A HA 0.234 4.548 4.320 -0.009 0.000 0.218 25 A C 1.115 178.678 177.584 -0.035 0.000 1.169 25 A CA 1.490 53.522 52.037 -0.009 0.000 0.635 25 A CB -0.181 18.817 19.000 -0.005 0.000 0.810 25 A HN 0.524 nan 8.150 nan 0.000 0.445 26 G N -1.800 106.977 108.800 -0.038 0.000 2.730 26 G HA2 0.539 4.493 3.960 -0.009 0.000 0.289 26 G HA3 0.539 4.493 3.960 -0.009 0.000 0.289 26 G C -0.809 174.060 174.900 -0.051 0.000 1.341 26 G CA 0.118 45.180 45.100 -0.063 0.000 0.932 26 G HN 0.904 nan 8.290 nan 0.000 0.481 27 V N -1.533 118.347 119.914 -0.058 0.000 2.581 27 V HA 0.625 4.740 4.120 -0.009 0.000 0.303 27 V C -0.978 175.065 176.094 -0.085 0.000 1.041 27 V CA -1.189 61.077 62.300 -0.056 0.000 0.907 27 V CB 1.802 33.607 31.823 -0.030 0.000 0.994 27 V HN 0.472 nan 8.190 nan 0.000 0.442 28 D N 3.569 123.893 120.400 -0.127 0.000 2.302 28 D HA 0.535 5.169 4.640 -0.009 0.000 0.248 28 D C -0.185 175.948 176.300 -0.278 0.000 1.094 28 D CA 0.188 54.065 54.000 -0.205 0.000 0.897 28 D CB 1.607 42.242 40.800 -0.275 0.000 1.200 28 D HN 0.605 nan 8.370 nan 0.000 0.429 29 L N 2.241 123.325 121.223 -0.231 0.000 2.325 29 L HA 0.346 4.680 4.340 -0.009 0.000 0.279 29 L C -0.278 176.437 176.870 -0.259 0.000 1.054 29 L CA -0.896 53.846 54.840 -0.163 0.000 0.804 29 L CB 0.577 42.607 42.059 -0.047 0.000 1.200 29 L HN 0.278 nan 8.230 nan 0.000 0.436 30 Y N 0.521 120.827 120.300 0.010 0.000 2.335 30 Y HA 0.213 4.761 4.550 -0.004 0.000 0.323 30 Y C 0.784 176.694 175.900 0.017 0.000 1.224 30 Y CA -0.054 58.053 58.100 0.013 0.000 1.241 30 Y CB 1.694 40.161 38.460 0.012 0.000 1.235 30 Y HN 0.487 nan 8.280 nan 0.000 0.492 31 S N 1.032 116.834 115.700 0.169 0.000 2.523 31 S HA 0.408 4.873 4.470 -0.009 0.000 0.275 31 S C 0.806 175.476 174.600 0.117 0.000 1.281 31 S CA -0.227 58.041 58.200 0.113 0.000 1.050 31 S CB 0.561 63.809 63.200 0.080 0.000 0.937 31 S HN 0.831 nan 8.310 nan 0.000 0.492 32 A N 4.252 127.123 122.820 0.084 0.000 2.238 32 A HA 0.260 4.575 4.320 -0.009 0.000 0.208 32 A C 0.378 177.993 177.584 0.051 0.000 1.177 32 A CA 0.302 52.375 52.037 0.060 0.000 0.804 32 A CB -0.122 18.907 19.000 0.048 0.000 0.823 32 A HN 0.870 nan 8.150 nan 0.000 0.482 33 E N -0.029 120.204 120.200 0.054 0.000 2.367 33 E HA 0.368 4.713 4.350 -0.009 0.000 0.273 33 E C -1.858 174.771 176.600 0.048 0.000 0.903 33 E CA -1.134 55.293 56.400 0.045 0.000 0.764 33 E CB 1.069 30.788 29.700 0.032 0.000 1.252 33 E HN 0.050 nan 8.360 nan 0.000 0.446 34 D N 1.439 121.868 120.400 0.049 0.000 2.312 34 D HA 0.337 4.972 4.640 -0.009 0.000 0.252 34 D C -0.947 175.351 176.300 -0.003 0.000 1.150 34 D CA 0.027 54.046 54.000 0.033 0.000 0.870 34 D CB 1.639 42.481 40.800 0.071 0.000 1.153 34 D HN 0.136 nan 8.370 nan 0.000 0.457 35 V N 1.821 121.710 119.914 -0.041 0.000 3.048 35 V HA 0.348 4.463 4.120 -0.009 0.000 0.303 35 V C -1.607 174.447 176.094 -0.067 0.000 1.214 35 V CA -0.756 61.522 62.300 -0.037 0.000 0.984 35 V CB 2.428 34.240 31.823 -0.019 0.000 1.054 35 V HN 0.524 nan 8.190 nan 0.000 0.430 36 E N 4.832 125.002 120.200 -0.051 0.000 2.165 36 E HA 0.600 4.945 4.350 -0.009 0.000 0.266 36 E C -1.588 174.991 176.600 -0.034 0.000 0.889 36 E CA -0.676 55.692 56.400 -0.054 0.000 0.756 36 E CB 1.668 31.340 29.700 -0.046 0.000 1.131 36 E HN 0.739 nan 8.360 nan 0.000 0.411 37 L N 3.951 125.155 121.223 -0.033 0.000 2.265 37 L HA 0.561 4.896 4.340 -0.009 0.000 0.289 37 L C 0.392 177.250 176.870 -0.019 0.000 1.033 37 L CA -0.842 53.985 54.840 -0.022 0.000 0.814 37 L CB 1.343 43.390 42.059 -0.020 0.000 1.203 37 L HN 0.613 nan 8.230 nan 0.000 0.423 38 A N 5.615 128.427 122.820 -0.014 0.000 2.386 38 A HA 0.480 4.795 4.320 -0.009 0.000 0.246 38 A C -2.292 175.286 177.584 -0.010 0.000 1.089 38 A CA -1.142 50.888 52.037 -0.011 0.000 0.790 38 A CB -0.379 18.616 19.000 -0.009 0.000 1.042 38 A HN 0.464 nan 8.150 nan 0.000 0.497 39 P HA 0.210 nan 4.420 nan 0.000 0.261 39 P C 0.918 178.213 177.300 -0.007 0.000 1.183 39 P CA 2.058 65.154 63.100 -0.008 0.000 0.761 39 P CB 0.424 32.120 31.700 -0.006 0.000 0.785 40 G N 2.005 110.800 108.800 -0.008 0.000 2.179 40 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.260 40 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.260 40 G C 0.292 175.188 174.900 -0.007 0.000 0.977 40 G CA -0.360 44.736 45.100 -0.007 0.000 0.641 40 G HN 0.492 nan 8.290 nan 0.000 0.533 41 R N 0.369 120.864 120.500 -0.008 0.000 2.573 41 R HA 0.721 5.056 4.340 -0.009 0.000 0.272 41 R C 0.890 177.185 176.300 -0.008 0.000 1.009 41 R CA -0.296 55.799 56.100 -0.008 0.000 1.059 41 R CB 0.990 31.285 30.300 -0.008 0.000 1.112 41 R HN 0.744 nan 8.270 nan 0.000 0.517 42 R N -0.641 119.854 120.500 -0.007 0.000 2.912 42 R HA 0.893 5.228 4.340 -0.009 0.000 0.262 42 R C -1.269 175.028 176.300 -0.005 0.000 1.057 42 R CA -1.041 55.054 56.100 -0.007 0.000 0.981 42 R CB 1.861 32.158 30.300 -0.006 0.000 1.201 42 R HN 0.561 nan 8.270 nan 0.000 0.484 43 A N 0.837 123.654 122.820 -0.004 0.000 2.604 43 A HA 0.494 4.809 4.320 -0.009 0.000 0.295 43 A C -1.988 175.597 177.584 0.001 0.000 1.067 43 A CA -0.796 51.240 52.037 -0.002 0.000 0.683 43 A CB 1.963 20.961 19.000 -0.003 0.000 1.281 43 A HN 0.546 nan 8.150 nan 0.000 0.407 44 L N 2.057 123.283 121.223 0.005 0.000 2.262 44 L HA 0.638 4.973 4.340 -0.009 0.000 0.288 44 L C -0.930 175.948 176.870 0.014 0.000 1.035 44 L CA -0.189 54.656 54.840 0.009 0.000 0.820 44 L CB 1.082 43.148 42.059 0.011 0.000 1.204 44 L HN 0.446 nan 8.230 nan 0.000 0.424 45 V N 5.880 125.803 119.914 0.016 0.000 2.398 45 V HA 0.488 4.602 4.120 -0.009 0.000 0.286 45 V C 0.493 176.606 176.094 0.032 0.000 1.026 45 V CA -0.832 61.481 62.300 0.022 0.000 0.868 45 V CB 1.413 33.247 31.823 0.018 0.000 0.982 45 V HN 0.638 nan 8.190 nan 0.000 0.443 46 R N 2.163 122.685 120.500 0.037 0.000 2.537 46 R HA 0.199 4.534 4.340 -0.009 0.000 0.280 46 R C 1.182 177.515 176.300 0.055 0.000 1.058 46 R CA 0.517 56.645 56.100 0.046 0.000 1.057 46 R CB 0.599 30.924 30.300 0.043 0.000 0.973 46 R HN 0.927 nan 8.270 nan 0.000 0.438 47 T N -1.401 113.191 114.554 0.064 0.000 3.040 47 T HA 0.151 4.496 4.350 -0.009 0.000 0.250 47 T C 1.333 176.085 174.700 0.087 0.000 1.058 47 T CA 0.251 62.399 62.100 0.080 0.000 0.988 47 T CB 0.508 69.420 68.868 0.075 0.000 0.993 47 T HN 0.815 nan 8.240 nan 0.000 0.519 48 G N 1.127 109.966 108.800 0.065 0.000 2.148 48 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.254 48 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.254 48 G C 0.142 175.071 174.900 0.049 0.000 0.981 48 G CA 0.478 45.608 45.100 0.051 0.000 0.670 48 G HN 1.640 nan 8.290 nan 0.000 0.528 49 V N -3.483 116.466 119.914 0.060 0.000 3.040 49 V HA 1.023 5.138 4.120 -0.009 0.000 0.312 49 V C -0.054 176.071 176.094 0.053 0.000 1.115 49 V CA -0.415 61.917 62.300 0.053 0.000 0.998 49 V CB 2.023 33.884 31.823 0.064 0.000 1.042 49 V HN 1.888 nan 8.190 nan 0.000 0.433 50 A N 2.547 125.387 122.820 0.034 0.000 2.435 50 A HA 1.008 5.323 4.320 -0.009 0.000 0.304 50 A C -0.469 177.132 177.584 0.028 0.000 1.064 50 A CA -0.162 51.890 52.037 0.024 0.000 0.727 50 A CB 1.924 20.904 19.000 -0.033 0.000 1.284 50 A HN 2.393 nan 8.150 nan 0.000 0.415 51 V N -2.177 117.765 119.914 0.046 0.000 3.102 51 V HA 0.962 5.077 4.120 -0.009 0.000 0.312 51 V C -0.063 176.058 176.094 0.044 0.000 1.135 51 V CA -0.435 61.891 62.300 0.045 0.000 1.022 51 V CB 1.713 33.569 31.823 0.055 0.000 1.056 51 V HN 1.900 nan 8.190 nan 0.000 0.436 52 A N 1.929 124.772 122.820 0.038 0.000 2.802 52 A HA 0.710 5.025 4.320 -0.009 0.000 0.344 52 A C -0.298 177.317 177.584 0.052 0.000 1.215 52 A CA -0.498 51.565 52.037 0.044 0.000 0.821 52 A CB 0.202 19.221 19.000 0.030 0.000 1.099 52 A HN 1.167 nan 8.150 nan 0.000 0.479 53 V N 3.671 123.623 119.914 0.062 0.000 2.540 53 V HA 0.076 4.191 4.120 -0.009 0.000 0.297 53 V C -1.894 174.237 176.094 0.061 0.000 1.024 53 V CA -0.540 61.790 62.300 0.050 0.000 1.105 53 V CB 0.414 32.263 31.823 0.044 0.000 0.938 53 V HN 0.673 nan 8.190 nan 0.000 0.482 54 P HA 0.026 nan 4.420 nan 0.000 0.267 54 P C -0.304 177.059 177.300 0.105 0.000 1.200 54 P CA -0.307 62.846 63.100 0.087 0.000 0.772 54 P CB 0.289 32.029 31.700 0.068 0.000 0.855 55 F N 2.379 122.338 119.950 0.015 0.000 2.623 55 F HA 0.255 4.778 4.527 -0.007 0.000 0.383 55 F C 1.563 177.370 175.800 0.012 0.000 1.077 55 F CA 2.079 60.087 58.000 0.014 0.000 1.268 55 F CB -0.258 38.750 39.000 0.013 0.000 1.053 55 F HN 0.664 nan 8.300 nan 0.000 0.571 56 G N 4.727 113.136 108.800 -0.652 0.000 2.176 56 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.232 56 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.232 56 G C -0.070 174.713 174.900 -0.195 0.000 0.986 56 G CA 0.182 45.053 45.100 -0.382 0.000 0.643 56 G HN 0.647 nan 8.290 nan 0.000 0.522 57 M N -0.598 118.912 119.600 -0.149 0.000 2.796 57 M HA 0.806 5.281 4.480 -0.009 0.000 0.303 57 M C -0.609 175.645 176.300 -0.077 0.000 1.240 57 M CA -1.119 54.132 55.300 -0.083 0.000 0.831 57 M CB 2.747 35.325 32.600 -0.036 0.000 1.750 57 M HN 0.267 nan 8.290 nan 0.000 0.484 58 V N 0.071 119.955 119.914 -0.051 0.000 2.888 58 V HA 0.849 4.964 4.120 -0.009 0.000 0.309 58 V C -0.849 175.226 176.094 -0.032 0.000 1.114 58 V CA -0.315 61.961 62.300 -0.040 0.000 0.940 58 V CB 2.239 34.036 31.823 -0.043 0.000 1.021 58 V HN 0.905 nan 8.190 nan 0.000 0.426 59 G N 5.397 114.182 108.800 -0.025 0.000 2.348 59 G HA2 0.658 4.612 3.960 -0.009 0.000 0.312 59 G HA3 0.658 4.612 3.960 -0.009 0.000 0.312 59 G C -1.279 173.595 174.900 -0.044 0.000 1.126 59 G CA -0.527 44.553 45.100 -0.033 0.000 0.865 59 G HN 0.756 nan 8.290 nan 0.000 0.474 60 L N 2.052 123.226 121.223 -0.081 0.000 2.362 60 L HA 0.413 4.748 4.340 -0.009 0.000 0.275 60 L C -0.453 176.349 176.870 -0.114 0.000 0.998 60 L CA -1.066 53.733 54.840 -0.067 0.000 0.820 60 L CB 2.549 44.574 42.059 -0.055 0.000 1.270 60 L HN 0.188 nan 8.230 nan 0.000 0.415 61 V N 2.549 122.470 119.914 0.013 0.000 2.333 61 V HA 0.344 4.459 4.120 -0.009 0.000 0.274 61 V C -0.249 175.958 176.094 0.188 0.000 1.028 61 V CA -0.370 61.950 62.300 0.033 0.000 0.851 61 V CB 0.677 32.510 31.823 0.016 0.000 1.000 61 V HN 0.644 nan 8.190 nan 0.000 0.456 62 H N 5.192 124.247 119.070 -0.025 0.000 2.529 62 H HA 0.424 4.977 4.556 -0.005 0.000 0.348 62 H C -2.439 172.873 175.328 -0.026 0.000 1.152 62 H CA -2.338 53.696 56.048 -0.024 0.000 1.202 62 H CB 2.560 32.310 29.762 -0.021 0.000 1.562 62 H HN 0.424 nan 8.280 nan 0.000 0.515 63 P HA 0.080 nan 4.420 nan 0.000 0.274 63 P C -0.470 176.849 177.300 0.031 0.000 1.231 63 P CA -0.301 62.817 63.100 0.030 0.000 0.790 63 P CB 0.860 32.560 31.700 0.000 0.000 0.951 64 R N 0.704 121.211 120.500 0.012 0.000 2.441 64 R HA 0.158 4.493 4.340 -0.009 0.000 0.284 64 R C 1.622 177.925 176.300 0.005 0.000 1.070 64 R CA -0.043 56.062 56.100 0.008 0.000 1.047 64 R CB 0.433 30.729 30.300 -0.007 0.000 1.016 64 R HN 0.573 nan 8.270 nan 0.000 0.477 65 S N 1.852 117.557 115.700 0.009 0.000 2.368 65 S HA -0.115 4.350 4.470 -0.009 0.000 0.224 65 S C 1.951 176.553 174.600 0.003 0.000 1.029 65 S CA 1.061 59.264 58.200 0.004 0.000 0.988 65 S CB -0.312 62.892 63.200 0.008 0.000 0.838 65 S HN 0.782 nan 8.310 nan 0.000 0.462 66 G N 1.863 110.666 108.800 0.006 0.000 2.421 66 G HA2 -0.020 3.935 3.960 -0.009 0.000 0.216 66 G HA3 -0.020 3.935 3.960 -0.009 0.000 0.216 66 G C 1.500 176.402 174.900 0.003 0.000 1.171 66 G CA 0.895 45.999 45.100 0.007 0.000 0.775 66 G HN 0.505 nan 8.290 nan 0.000 0.543 67 L N 0.738 121.962 121.223 0.001 0.000 2.141 67 L HA -0.003 4.332 4.340 -0.009 0.000 0.209 67 L C 3.402 180.270 176.870 -0.003 0.000 1.094 67 L CA 0.779 55.619 54.840 -0.001 0.000 0.763 67 L CB -0.357 41.700 42.059 -0.003 0.000 0.908 67 L HN 0.301 nan 8.230 nan 0.000 0.437 68 A N -0.385 122.433 122.820 -0.004 0.000 1.892 68 A HA -0.244 4.070 4.320 -0.009 0.000 0.218 68 A C 2.384 179.965 177.584 -0.006 0.000 1.188 68 A CA 2.645 54.678 52.037 -0.007 0.000 0.631 68 A CB -0.922 18.072 19.000 -0.009 0.000 0.822 68 A HN 0.368 nan 8.150 nan 0.000 0.447 69 T N -1.126 113.426 114.554 -0.004 0.000 2.851 69 T HA -0.027 4.318 4.350 -0.009 0.000 0.262 69 T C 2.122 176.821 174.700 -0.002 0.000 1.043 69 T CA 1.163 63.261 62.100 -0.003 0.000 1.140 69 T CB -0.146 68.721 68.868 -0.002 0.000 0.872 69 T HN 0.457 nan 8.240 nan 0.000 0.446 70 R N 0.604 121.104 120.500 -0.000 0.000 2.075 70 R HA -0.007 4.328 4.340 -0.009 0.000 0.232 70 R C 2.233 178.533 176.300 -0.000 0.000 1.126 70 R CA 1.518 57.619 56.100 0.001 0.000 0.963 70 R CB -0.098 30.204 30.300 0.004 0.000 0.858 70 R HN 0.424 nan 8.270 nan 0.000 0.435 71 V N -5.026 114.887 119.914 -0.002 0.000 3.398 71 V HA 0.462 4.576 4.120 -0.009 0.000 0.298 71 V C 0.708 176.799 176.094 -0.006 0.000 1.496 71 V CA 0.388 62.686 62.300 -0.004 0.000 1.044 71 V CB 0.784 32.605 31.823 -0.004 0.000 0.880 71 V HN 0.369 nan 8.190 nan 0.000 0.443 72 G N 1.261 110.057 108.800 -0.007 0.000 2.147 72 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.244 72 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.244 72 G C -0.299 174.596 174.900 -0.010 0.000 1.005 72 G CA 0.354 45.449 45.100 -0.008 0.000 0.713 72 G HN 0.860 nan 8.290 nan 0.000 0.515 73 L N 1.426 122.643 121.223 -0.009 0.000 2.360 73 L HA 0.749 5.083 4.340 -0.009 0.000 0.276 73 L C 0.480 177.344 176.870 -0.011 0.000 1.121 73 L CA 0.873 55.706 54.840 -0.010 0.000 0.845 73 L CB 1.293 43.346 42.059 -0.010 0.000 1.143 73 L HN 0.324 nan 8.230 nan 0.000 0.452 74 S N 4.485 120.178 115.700 -0.011 0.000 2.806 74 S HA 0.749 5.214 4.470 -0.009 0.000 0.306 74 S C -0.906 173.687 174.600 -0.011 0.000 1.167 74 S CA -0.722 57.471 58.200 -0.013 0.000 0.847 74 S CB 0.959 64.150 63.200 -0.016 0.000 1.216 74 S HN 0.475 nan 8.310 nan 0.000 0.532 75 I N 2.011 122.574 120.570 -0.012 0.000 2.466 75 I HA 0.328 4.493 4.170 -0.009 0.000 0.289 75 I C 0.792 176.901 176.117 -0.013 0.000 1.026 75 I CA -0.647 60.647 61.300 -0.009 0.000 1.078 75 I CB 2.173 40.171 38.000 -0.003 0.000 1.249 75 I HN 0.458 nan 8.210 nan 0.000 0.429 76 V N 4.088 123.994 119.914 -0.012 0.000 2.407 76 V HA -0.208 3.906 4.120 -0.009 0.000 0.248 76 V C 1.691 177.776 176.094 -0.016 0.000 1.055 76 V CA 1.857 64.149 62.300 -0.014 0.000 1.049 76 V CB -0.680 31.136 31.823 -0.012 0.000 0.662 76 V HN 0.948 nan 8.190 nan 0.000 0.455 77 N N -0.464 118.226 118.700 -0.016 0.000 2.279 77 N HA 0.037 4.771 4.740 -0.009 0.000 0.226 77 N C 0.464 175.964 175.510 -0.016 0.000 1.126 77 N CA 0.137 53.176 53.050 -0.018 0.000 0.846 77 N CB 0.297 38.772 38.487 -0.021 0.000 1.050 77 N HN 0.309 nan 8.380 nan 0.000 0.502 78 S N 2.364 118.053 115.700 -0.018 0.000 2.549 78 S HA 0.208 4.673 4.470 -0.009 0.000 0.286 78 S C -2.134 172.445 174.600 -0.035 0.000 1.314 78 S CA -0.834 57.355 58.200 -0.020 0.000 1.062 78 S CB 0.096 63.276 63.200 -0.034 0.000 0.865 78 S HN 0.277 nan 8.310 nan 0.000 0.498 79 P HA 0.308 nan 4.420 nan 0.000 0.280 79 P C -0.066 177.258 177.300 0.039 0.000 1.244 79 P CA -0.397 62.726 63.100 0.038 0.000 0.784 79 P CB 0.535 32.285 31.700 0.082 0.000 0.913 80 G N 1.751 110.576 108.800 0.042 0.000 2.442 80 G HA2 0.366 4.320 3.960 -0.009 0.000 0.249 80 G HA3 0.366 4.320 3.960 -0.009 0.000 0.249 80 G C -0.466 174.429 174.900 -0.009 0.000 1.263 80 G CA -0.189 44.911 45.100 -0.001 0.000 0.846 80 G HN 0.435 nan 8.290 nan 0.000 0.555 81 T N 3.400 117.929 114.554 -0.041 0.000 2.756 81 T HA 0.352 4.697 4.350 -0.009 0.000 0.290 81 T C 0.078 174.725 174.700 -0.088 0.000 0.985 81 T CA -0.308 61.763 62.100 -0.047 0.000 0.955 81 T CB 0.860 69.702 68.868 -0.043 0.000 0.930 81 T HN 0.228 nan 8.240 nan 0.000 0.451 82 I N 3.983 124.510 120.570 -0.071 0.000 2.328 82 I HA 0.285 4.450 4.170 -0.009 0.000 0.287 82 I C 0.406 176.507 176.117 -0.027 0.000 1.012 82 I CA -0.897 60.355 61.300 -0.080 0.000 1.195 82 I CB 0.840 38.825 38.000 -0.023 0.000 1.350 82 I HN 0.542 nan 8.210 nan 0.000 0.464 83 D N 4.632 125.018 120.400 -0.022 0.000 2.339 83 D HA 0.221 4.856 4.640 -0.009 0.000 0.245 83 D C 1.095 177.445 176.300 0.082 0.000 1.115 83 D CA -0.175 53.840 54.000 0.024 0.000 0.917 83 D CB 1.907 42.724 40.800 0.030 0.000 1.192 83 D HN 0.572 nan 8.370 nan 0.000 0.428 84 A N 1.894 124.748 122.820 0.057 0.000 1.940 84 A HA -0.123 4.192 4.320 -0.009 0.000 0.219 84 A C 1.975 179.637 177.584 0.131 0.000 1.176 84 A CA 1.957 54.046 52.037 0.087 0.000 0.631 84 A CB -0.756 18.287 19.000 0.071 0.000 0.814 84 A HN 0.661 nan 8.150 nan 0.000 0.446 85 G N -2.722 106.164 108.800 0.143 0.000 2.744 85 G HA2 0.103 4.058 3.960 -0.009 0.000 0.211 85 G HA3 0.103 4.058 3.960 -0.009 0.000 0.211 85 G C 0.400 175.389 174.900 0.148 0.000 1.143 85 G CA 0.250 45.432 45.100 0.137 0.000 0.788 85 G HN 0.479 nan 8.290 nan 0.000 0.534 86 Y N 1.519 121.837 120.300 0.031 0.000 2.359 86 Y HA 0.435 4.980 4.550 -0.008 0.000 0.334 86 Y C 0.986 176.898 175.900 0.021 0.000 1.058 86 Y CA -0.940 57.173 58.100 0.023 0.000 1.244 86 Y CB 0.802 39.272 38.460 0.017 0.000 1.187 86 Y HN -0.109 nan 8.280 nan 0.000 0.510 87 R N 4.103 124.305 120.500 -0.497 0.000 2.565 87 R HA 0.245 4.580 4.340 -0.009 0.000 0.347 87 R C 0.521 176.482 176.300 -0.565 0.000 1.010 87 R CA 0.266 56.128 56.100 -0.396 0.000 1.126 87 R CB 0.561 30.746 30.300 -0.191 0.000 1.331 87 R HN 0.856 nan 8.270 nan 0.000 0.552 88 G N 0.698 108.768 108.800 -1.217 0.000 2.563 88 G HA2 0.080 4.035 3.960 -0.009 0.000 0.283 88 G HA3 0.080 4.035 3.960 -0.009 0.000 0.283 88 G C -0.552 174.165 174.900 -0.306 0.000 1.309 88 G CA -0.400 44.258 45.100 -0.737 0.000 1.022 88 G HN 0.117 nan 8.290 nan 0.000 0.501 89 E N -0.851 119.342 120.200 -0.012 0.000 2.360 89 E HA 0.139 4.484 4.350 -0.009 0.000 0.269 89 E C 0.132 176.882 176.600 0.250 0.000 1.022 89 E CA -0.308 56.153 56.400 0.101 0.000 0.887 89 E CB 0.421 30.165 29.700 0.073 0.000 0.990 89 E HN 0.224 nan 8.360 nan 0.000 0.426 90 I N 4.927 125.621 120.570 0.206 0.000 2.533 90 I HA 0.041 4.205 4.170 -0.009 0.000 0.284 90 I C 0.294 176.471 176.117 0.100 0.000 1.109 90 I CA 0.465 61.866 61.300 0.168 0.000 1.412 90 I CB 0.434 38.502 38.000 0.113 0.000 1.396 90 I HN 0.382 nan 8.210 nan 0.000 0.543 91 K N 5.484 125.925 120.400 0.068 0.000 2.316 91 K HA 0.666 4.981 4.320 -0.009 0.000 0.251 91 K C -1.288 175.322 176.600 0.017 0.000 0.934 91 K CA -0.783 55.529 56.287 0.043 0.000 0.802 91 K CB 2.836 35.363 32.500 0.045 0.000 1.171 91 K HN 0.253 nan 8.250 nan 0.000 0.426 92 V N 1.768 121.692 119.914 0.016 0.000 2.409 92 V HA 0.357 4.471 4.120 -0.009 0.000 0.291 92 V C -0.269 175.828 176.094 0.004 0.000 1.020 92 V CA -0.943 61.361 62.300 0.007 0.000 0.848 92 V CB 1.469 33.297 31.823 0.008 0.000 0.990 92 V HN 0.906 nan 8.190 nan 0.000 0.430 93 A N 6.784 129.603 122.820 -0.002 0.000 2.922 93 A HA 0.573 4.888 4.320 -0.009 0.000 0.298 93 A C -0.023 177.558 177.584 -0.005 0.000 1.588 93 A CA -0.223 51.811 52.037 -0.004 0.000 1.288 93 A CB -0.534 18.461 19.000 -0.008 0.000 1.130 93 A HN 0.806 nan 8.150 nan 0.000 0.557 94 L N 1.683 122.904 121.223 -0.004 0.000 2.417 94 L HA 0.471 4.806 4.340 -0.009 0.000 0.268 94 L C 0.167 177.032 176.870 -0.008 0.000 1.158 94 L CA 0.043 54.880 54.840 -0.006 0.000 0.819 94 L CB 1.023 43.078 42.059 -0.006 0.000 1.112 94 L HN 0.652 nan 8.230 nan 0.000 0.458 95 I N 2.126 122.690 120.570 -0.009 0.000 2.769 95 I HA 0.304 4.469 4.170 -0.009 0.000 0.298 95 I C -0.909 175.202 176.117 -0.011 0.000 1.128 95 I CA -0.646 60.648 61.300 -0.010 0.000 1.031 95 I CB 2.253 40.247 38.000 -0.010 0.000 1.235 95 I HN 0.524 nan 8.210 nan 0.000 0.423 96 N N 7.119 125.812 118.700 -0.011 0.000 2.462 96 N HA 0.311 5.045 4.740 -0.009 0.000 0.242 96 N C -0.148 175.356 175.510 -0.010 0.000 1.010 96 N CA -0.197 52.846 53.050 -0.012 0.000 0.939 96 N CB 0.761 39.241 38.487 -0.013 0.000 1.127 96 N HN 0.690 nan 8.380 nan 0.000 0.509 97 L N 1.318 122.535 121.223 -0.010 0.000 2.611 97 L HA 0.210 4.545 4.340 -0.009 0.000 0.229 97 L C 0.384 177.249 176.870 -0.009 0.000 1.137 97 L CA -0.135 54.699 54.840 -0.010 0.000 0.901 97 L CB -0.311 41.742 42.059 -0.011 0.000 1.098 97 L HN 0.474 nan 8.230 nan 0.000 0.456 98 D N 0.826 121.221 120.400 -0.008 0.000 2.345 98 D HA 0.069 4.704 4.640 -0.009 0.000 0.247 98 D C -1.197 175.099 176.300 -0.007 0.000 1.108 98 D CA -1.435 52.561 54.000 -0.007 0.000 0.894 98 D CB 1.331 42.127 40.800 -0.007 0.000 1.203 98 D HN -0.111 nan 8.370 nan 0.000 0.430 99 P HA -0.001 nan 4.420 nan 0.000 0.225 99 P C 0.142 177.439 177.300 -0.005 0.000 1.156 99 P CA 0.674 63.771 63.100 -0.005 0.000 0.787 99 P CB 0.427 32.125 31.700 -0.005 0.000 0.802 100 A N -1.185 121.633 122.820 -0.004 0.000 2.140 100 A HA 0.613 4.928 4.320 -0.009 0.000 0.199 100 A C 1.159 178.741 177.584 -0.004 0.000 1.416 100 A CA 0.445 52.480 52.037 -0.004 0.000 1.018 100 A CB -0.053 18.945 19.000 -0.003 0.000 1.117 100 A HN 0.231 nan 8.150 nan 0.000 0.480 101 A N 1.321 124.138 122.820 -0.005 0.000 2.337 101 A HA 0.730 5.045 4.320 -0.009 0.000 0.329 101 A C -2.903 174.676 177.584 -0.008 0.000 1.146 101 A CA -1.917 50.117 52.037 -0.005 0.000 0.800 101 A CB 0.730 19.728 19.000 -0.004 0.000 1.220 101 A HN 0.137 nan 8.150 nan 0.000 0.472 102 P HA 0.355 nan 4.420 nan 0.000 0.274 102 P C -0.807 176.482 177.300 -0.019 0.000 1.237 102 P CA 0.035 63.126 63.100 -0.015 0.000 0.793 102 P CB 0.735 32.426 31.700 -0.016 0.000 0.977 103 I N 1.111 121.665 120.570 -0.026 0.000 2.354 103 I HA 0.215 4.380 4.170 -0.009 0.000 0.292 103 I C -0.069 176.013 176.117 -0.058 0.000 0.989 103 I CA -1.057 60.223 61.300 -0.033 0.000 1.188 103 I CB 1.790 39.773 38.000 -0.028 0.000 1.342 103 I HN -0.030 nan 8.210 nan 0.000 0.457 104 V N 7.567 127.432 119.914 -0.080 0.000 2.364 104 V HA 0.272 4.386 4.120 -0.009 0.000 0.272 104 V C 0.086 176.054 176.094 -0.210 0.000 1.036 104 V CA -0.587 61.615 62.300 -0.164 0.000 0.880 104 V CB 1.536 33.245 31.823 -0.188 0.000 0.991 104 V HN 0.375 nan 8.190 nan 0.000 0.460 105 V N 5.371 125.157 119.914 -0.214 0.000 2.370 105 V HA 0.409 4.524 4.120 -0.009 0.000 0.283 105 V C -0.281 175.679 176.094 -0.225 0.000 1.023 105 V CA -0.595 61.614 62.300 -0.152 0.000 0.857 105 V CB 1.186 32.973 31.823 -0.060 0.000 0.985 105 V HN 0.894 nan 8.190 nan 0.000 0.443 106 H N 2.997 122.083 119.070 0.027 0.000 2.463 106 H HA 0.475 5.026 4.556 -0.009 0.000 0.332 106 H C 0.433 175.785 175.328 0.040 0.000 1.127 106 H CA -0.772 55.293 56.048 0.029 0.000 1.238 106 H CB 1.017 30.795 29.762 0.026 0.000 1.478 106 H HN 0.586 nan 8.280 nan 0.000 0.499 107 R N 1.475 122.079 120.500 0.173 0.000 2.523 107 R HA 0.022 4.357 4.340 -0.009 0.000 0.281 107 R C 0.626 176.998 176.300 0.119 0.000 0.969 107 R CA 1.375 57.545 56.100 0.116 0.000 1.093 107 R CB -0.273 30.073 30.300 0.078 0.000 0.917 107 R HN 1.073 nan 8.270 nan 0.000 0.408 108 G N 2.788 111.667 108.800 0.132 0.000 2.175 108 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.244 108 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.244 108 G C -0.424 174.644 174.900 0.280 0.000 0.982 108 G CA 0.227 45.421 45.100 0.157 0.000 0.641 108 G HN 0.688 nan 8.290 nan 0.000 0.527 109 D N 0.406 120.934 120.400 0.213 0.000 2.372 109 D HA 0.462 5.097 4.640 -0.009 0.000 0.243 109 D C 0.955 177.317 176.300 0.104 0.000 1.121 109 D CA -0.034 54.060 54.000 0.156 0.000 0.898 109 D CB 0.467 41.330 40.800 0.105 0.000 1.202 109 D HN 0.312 nan 8.370 nan 0.000 0.428 110 R N 1.687 122.176 120.500 -0.018 0.000 2.196 110 R HA 0.284 4.619 4.340 -0.009 0.000 0.340 110 R C 0.869 177.110 176.300 -0.099 0.000 1.043 110 R CA -0.167 55.816 56.100 -0.195 0.000 0.883 110 R CB 0.512 30.644 30.300 -0.279 0.000 1.078 110 R HN 0.503 nan 8.270 nan 0.000 0.462 111 I N -1.196 119.323 120.570 -0.084 0.000 4.018 111 I HA 0.494 4.659 4.170 -0.009 0.000 0.337 111 I C 0.259 176.354 176.117 -0.037 0.000 1.327 111 I CA -0.184 61.093 61.300 -0.039 0.000 1.100 111 I CB 0.820 38.812 38.000 -0.012 0.000 1.025 111 I HN 0.428 nan 8.210 nan 0.000 0.396 112 A N 0.873 123.658 122.820 -0.057 0.000 2.515 112 A HA 0.624 4.939 4.320 -0.009 0.000 0.292 112 A C -1.685 175.866 177.584 -0.054 0.000 1.065 112 A CA -0.570 51.448 52.037 -0.032 0.000 0.641 112 A CB 1.036 20.027 19.000 -0.015 0.000 1.306 112 A HN 0.307 nan 8.150 nan 0.000 0.441 113 Q N -0.001 119.781 119.800 -0.029 0.000 2.394 113 Q HA 0.708 5.043 4.340 -0.009 0.000 0.273 113 Q C -2.161 173.790 176.000 -0.082 0.000 1.089 113 Q CA -0.776 54.992 55.803 -0.058 0.000 0.812 113 Q CB 1.968 30.683 28.738 -0.038 0.000 1.353 113 Q HN 1.002 nan 8.270 nan 0.000 0.438 114 L N 3.948 125.114 121.223 -0.096 0.000 2.305 114 L HA 0.479 4.813 4.340 -0.009 0.000 0.284 114 L C -1.905 174.882 176.870 -0.138 0.000 1.013 114 L CA -0.373 54.402 54.840 -0.110 0.000 0.819 114 L CB 1.301 43.325 42.059 -0.058 0.000 1.227 114 L HN 0.655 nan 8.230 nan 0.000 0.417 115 L N 5.340 126.434 121.223 -0.214 0.000 2.334 115 L HA 0.677 5.012 4.340 -0.009 0.000 0.272 115 L C -0.501 176.298 176.870 -0.119 0.000 1.020 115 L CA -0.484 54.245 54.840 -0.185 0.000 0.812 115 L CB 2.045 43.931 42.059 -0.288 0.000 1.264 115 L HN 0.304 nan 8.230 nan 0.000 0.439 116 V N 1.948 121.817 119.914 -0.076 0.000 2.495 116 V HA 0.579 4.694 4.120 -0.009 0.000 0.298 116 V C -0.392 175.678 176.094 -0.041 0.000 1.031 116 V CA -0.632 61.639 62.300 -0.049 0.000 0.871 116 V CB 1.609 33.414 31.823 -0.028 0.000 0.988 116 V HN 0.757 nan 8.190 nan 0.000 0.432 117 Q N 2.789 122.566 119.800 -0.037 0.000 2.423 117 Q HA 0.572 4.907 4.340 -0.009 0.000 0.278 117 Q C -0.736 175.245 176.000 -0.031 0.000 1.097 117 Q CA -1.028 54.757 55.803 -0.029 0.000 0.809 117 Q CB 3.032 31.756 28.738 -0.023 0.000 1.391 117 Q HN 0.611 nan 8.270 nan 0.000 0.428 118 R N 0.302 120.785 120.500 -0.028 0.000 2.734 118 R HA 0.326 4.660 4.340 -0.009 0.000 0.266 118 R C -0.578 175.694 176.300 -0.046 0.000 1.044 118 R CA -0.052 56.026 56.100 -0.038 0.000 1.128 118 R CB 0.626 30.909 30.300 -0.028 0.000 1.010 118 R HN 0.303 nan 8.270 nan 0.000 0.461 119 V N 1.777 121.650 119.914 -0.069 0.000 2.925 119 V HA 0.196 4.310 4.120 -0.009 0.000 0.311 119 V C -1.040 175.005 176.094 -0.080 0.000 1.104 119 V CA -0.808 61.450 62.300 -0.070 0.000 0.954 119 V CB 2.305 34.080 31.823 -0.079 0.000 1.022 119 V HN 0.653 nan 8.190 nan 0.000 0.427 120 E N 5.494 125.658 120.200 -0.058 0.000 2.152 120 E HA 0.303 4.648 4.350 -0.009 0.000 0.285 120 E C -0.548 176.016 176.600 -0.060 0.000 1.043 120 E CA -0.115 56.255 56.400 -0.051 0.000 0.839 120 E CB 1.360 31.043 29.700 -0.028 0.000 1.069 120 E HN 0.566 nan 8.360 nan 0.000 0.399 121 L N 4.270 125.446 121.223 -0.078 0.000 2.423 121 L HA 0.094 4.429 4.340 -0.009 0.000 0.249 121 L C 0.400 177.257 176.870 -0.022 0.000 1.276 121 L CA -0.678 54.117 54.840 -0.075 0.000 1.199 121 L CB -0.341 41.637 42.059 -0.136 0.000 1.407 121 L HN 0.218 nan 8.230 nan 0.000 0.410 122 V N -1.010 118.896 119.914 -0.014 0.000 2.740 122 V HA 0.113 4.227 4.120 -0.009 0.000 0.303 122 V C 0.412 176.514 176.094 0.013 0.000 1.054 122 V CA -0.617 61.685 62.300 0.003 0.000 1.106 122 V CB 1.045 32.870 31.823 0.004 0.000 0.957 122 V HN 0.672 nan 8.190 nan 0.000 0.486 123 E N 3.365 123.577 120.200 0.020 0.000 2.194 123 E HA 0.358 4.703 4.350 -0.009 0.000 0.284 123 E C -0.960 175.655 176.600 0.024 0.000 1.035 123 E CA -0.904 55.511 56.400 0.024 0.000 0.836 123 E CB 1.121 30.838 29.700 0.027 0.000 1.070 123 E HN 0.687 nan 8.360 nan 0.000 0.401 124 L N 4.586 125.823 121.223 0.023 0.000 2.410 124 L HA 0.130 4.464 4.340 -0.009 0.000 0.273 124 L C -0.424 176.461 176.870 0.025 0.000 1.152 124 L CA 0.153 55.009 54.840 0.026 0.000 0.855 124 L CB 1.277 43.350 42.059 0.024 0.000 1.129 124 L HN 0.383 nan 8.230 nan 0.000 0.463 125 V N 3.396 123.328 119.914 0.029 0.000 2.409 125 V HA 0.256 4.371 4.120 -0.009 0.000 0.290 125 V C 0.113 176.218 176.094 0.018 0.000 1.017 125 V CA -0.906 61.408 62.300 0.023 0.000 0.841 125 V CB 1.453 33.293 31.823 0.028 0.000 1.003 125 V HN 0.751 nan 8.190 nan 0.000 0.426 126 E N 3.900 124.102 120.200 0.003 0.000 2.344 126 E HA 0.434 4.779 4.350 -0.009 0.000 0.270 126 E C -0.490 176.090 176.600 -0.034 0.000 1.021 126 E CA -0.255 56.134 56.400 -0.018 0.000 0.887 126 E CB 1.326 31.013 29.700 -0.021 0.000 0.997 126 E HN 0.643 nan 8.360 nan 0.000 0.429 127 V N 1.378 121.248 119.914 -0.073 0.000 2.960 127 V HA 0.369 4.483 4.120 -0.009 0.000 0.315 127 V C 0.780 176.782 176.094 -0.153 0.000 1.087 127 V CA 0.012 62.253 62.300 -0.098 0.000 0.982 127 V CB 1.607 33.372 31.823 -0.097 0.000 1.039 127 V HN 0.765 nan 8.190 nan 0.000 0.437 128 S N 0.986 116.611 115.700 -0.126 0.000 2.436 128 S HA 0.189 4.654 4.470 -0.009 0.000 0.228 128 S C 0.805 175.293 174.600 -0.185 0.000 1.014 128 S CA 0.562 58.686 58.200 -0.126 0.000 0.950 128 S CB -0.525 62.629 63.200 -0.076 0.000 0.784 128 S HN 1.984 nan 8.310 nan 0.000 0.504 129 S N -0.719 114.844 115.700 -0.228 0.000 2.587 129 S HA 0.659 5.124 4.470 -0.009 0.000 0.269 129 S C -0.993 173.448 174.600 -0.266 0.000 1.154 129 S CA -1.212 56.819 58.200 -0.280 0.000 0.824 129 S CB 0.089 63.223 63.200 -0.111 0.000 1.118 129 S HN 0.199 nan 8.310 nan 0.000 0.462 130 F N 1.170 121.120 119.950 -0.000 0.000 2.370 130 F HA 0.411 4.934 4.527 -0.008 0.000 0.319 130 F C 0.997 176.797 175.800 -0.000 0.000 1.129 130 F CA -0.588 57.412 58.000 -0.000 0.000 1.109 130 F CB 0.560 39.560 39.000 -0.001 0.000 1.262 130 F HN 0.628 nan 8.300 nan 0.000 0.534 131 D N 2.368 122.900 120.400 0.219 0.000 2.359 131 D HA 0.035 4.670 4.640 -0.009 0.000 0.250 131 D C -0.170 176.184 176.300 0.091 0.000 1.264 131 D CA -0.123 53.943 54.000 0.111 0.000 0.911 131 D CB 0.125 40.973 40.800 0.081 0.000 1.056 131 D HN 0.503 nan 8.370 nan 0.000 0.499 132 E N 0.000 120.245 120.200 0.076 0.000 2.725 132 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 132 E CA 0.000 56.433 56.400 0.055 0.000 0.976 132 E CB 0.000 29.732 29.700 0.054 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440