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 2uzh_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPRVGLGTDV HPIEAGRPCR LLCLEFDDAD GCAXXSDGDV AAHALCDALL DATA SEQUENCE SAAGLGDLGT IFGTDRPQWR GASGADMIRH VRGLVENAGF VIGNATVQVI DATA SEQUENCE GNRPKVGPRR EEAQQVLSEL VGAPVSVSAT TTDGLGLTGR GEGLAAIATA DATA SEQUENCE LVAAE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.902 176.870 0.053 0.000 1.165 3 L CA 0.000 54.861 54.840 0.035 0.000 0.813 3 L CB 0.000 42.076 42.059 0.028 0.000 0.961 4 P HA 0.284 nan 4.420 nan 0.000 0.269 4 P C -1.200 176.123 177.300 0.040 0.000 1.217 4 P CA -0.271 62.860 63.100 0.052 0.000 0.783 4 P CB 0.665 32.385 31.700 0.032 0.000 0.898 5 R N 0.039 120.555 120.500 0.025 0.000 2.599 5 R HA 0.512 4.852 4.340 0.000 0.000 0.295 5 R C -0.386 175.885 176.300 -0.049 0.000 0.963 5 R CA -1.064 55.026 56.100 -0.016 0.000 0.883 5 R CB 2.090 32.360 30.300 -0.049 0.000 1.171 5 R HN 0.376 nan 8.270 nan 0.000 0.450 6 V N -0.593 119.296 119.914 -0.043 0.000 2.713 6 V HA 0.965 5.085 4.120 0.000 0.000 0.307 6 V C 0.214 176.271 176.094 -0.060 0.000 1.052 6 V CA -0.520 61.753 62.300 -0.045 0.000 0.967 6 V CB 1.645 33.453 31.823 -0.026 0.000 1.019 6 V HN 0.840 nan 8.190 nan 0.000 0.459 7 G N 1.955 110.720 108.800 -0.059 0.000 2.672 7 G HA2 0.735 4.695 3.960 0.000 0.000 0.292 7 G HA3 0.735 4.695 3.960 0.000 0.000 0.292 7 G C -1.859 173.017 174.900 -0.041 0.000 1.375 7 G CA -0.847 44.217 45.100 -0.060 0.000 0.890 7 G HN 1.200 nan 8.290 nan 0.000 0.476 8 L N 0.048 121.250 121.223 -0.035 0.000 2.472 8 L HA 0.872 5.212 4.340 0.000 0.000 0.260 8 L C -0.216 176.641 176.870 -0.021 0.000 0.963 8 L CA -0.465 54.360 54.840 -0.024 0.000 0.829 8 L CB 2.339 44.385 42.059 -0.021 0.000 1.348 8 L HN 0.973 nan 8.230 nan 0.000 0.408 9 G N 0.792 109.584 108.800 -0.013 0.000 2.682 9 G HA2 0.575 4.535 3.960 0.000 0.000 0.300 9 G HA3 0.575 4.535 3.960 0.000 0.000 0.300 9 G C -1.673 173.224 174.900 -0.005 0.000 1.391 9 G CA -0.332 44.764 45.100 -0.007 0.000 0.990 9 G HN 0.558 nan 8.290 nan 0.000 0.501 10 T N -0.549 114.000 114.554 -0.008 0.000 2.916 10 T HA 0.685 5.036 4.350 0.000 0.000 0.292 10 T C -1.809 172.879 174.700 -0.020 0.000 1.064 10 T CA -0.474 61.616 62.100 -0.016 0.000 1.011 10 T CB 2.261 71.114 68.868 -0.025 0.000 1.152 10 T HN 0.629 nan 8.240 nan 0.000 0.510 11 D N 0.626 121.002 120.400 -0.041 0.000 2.717 11 D HA 0.584 5.224 4.640 0.000 0.000 0.223 11 D C -1.726 174.479 176.300 -0.158 0.000 1.240 11 D CA -0.266 53.682 54.000 -0.086 0.000 0.801 11 D CB 1.983 42.785 40.800 0.003 0.000 1.556 11 D HN 0.429 nan 8.370 nan 0.000 0.462 12 V N 3.578 123.313 119.914 -0.298 0.000 2.686 12 V HA 0.521 4.641 4.120 0.000 0.000 0.306 12 V C -0.875 174.931 176.094 -0.480 0.000 1.065 12 V CA -0.705 61.439 62.300 -0.260 0.000 0.894 12 V CB 1.966 33.698 31.823 -0.151 0.000 1.004 12 V HN 0.625 nan 8.190 nan 0.000 0.424 13 H N 3.276 122.329 119.070 -0.027 0.000 2.821 13 H HA 0.515 5.071 4.556 0.000 0.000 0.373 13 H C -2.731 172.581 175.328 -0.028 0.000 1.165 13 H CA -2.031 54.002 56.048 -0.024 0.000 1.154 13 H CB 2.817 32.555 29.762 -0.039 0.000 1.765 13 H HN 0.354 nan 8.280 nan 0.000 0.549 14 P HA 0.123 nan 4.420 nan 0.000 0.271 14 P C 0.235 177.558 177.300 0.039 0.000 1.216 14 P CA -0.153 62.981 63.100 0.057 0.000 0.776 14 P CB 0.649 32.377 31.700 0.047 0.000 0.881 15 I N 1.784 122.362 120.570 0.013 0.000 2.618 15 I HA 0.022 4.192 4.170 0.000 0.000 0.284 15 I C 1.188 177.304 176.117 -0.003 0.000 1.146 15 I CA 0.435 61.734 61.300 -0.002 0.000 1.425 15 I CB 0.088 38.080 38.000 -0.013 0.000 1.383 15 I HN 0.366 nan 8.210 nan 0.000 0.562 16 E N 6.487 126.682 120.200 -0.009 0.000 2.102 16 E HA 0.497 4.847 4.350 0.000 0.000 0.263 16 E C -0.621 175.974 176.600 -0.008 0.000 0.894 16 E CA -0.938 55.457 56.400 -0.008 0.000 0.746 16 E CB 1.158 30.850 29.700 -0.014 0.000 1.129 16 E HN 0.730 nan 8.360 nan 0.000 0.416 17 A N 3.218 126.034 122.820 -0.005 0.000 2.546 17 A HA 0.394 4.714 4.320 0.000 0.000 0.243 17 A C 1.298 178.880 177.584 -0.003 0.000 1.063 17 A CA 0.854 52.888 52.037 -0.004 0.000 0.757 17 A CB -0.304 18.694 19.000 -0.003 0.000 0.991 17 A HN 1.122 nan 8.150 nan 0.000 0.503 18 G N 1.517 110.316 108.800 -0.002 0.000 2.199 18 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 18 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 18 G C 0.524 175.424 174.900 -0.000 0.000 0.982 18 G CA 0.621 45.721 45.100 0.000 0.000 0.632 18 G HN 1.062 nan 8.290 nan 0.000 0.529 19 R N 1.443 121.941 120.500 -0.003 0.000 2.438 19 R HA 0.471 4.811 4.340 0.000 0.000 0.287 19 R C -2.167 174.135 176.300 0.003 0.000 1.077 19 R CA -1.542 54.556 56.100 -0.004 0.000 1.034 19 R CB 0.509 30.802 30.300 -0.012 0.000 0.993 19 R HN 0.063 nan 8.270 nan 0.000 0.459 20 P HA -0.094 nan 4.420 nan 0.000 0.264 20 P C -0.664 176.651 177.300 0.025 0.000 1.183 20 P CA -0.130 62.981 63.100 0.017 0.000 0.763 20 P CB 0.450 32.159 31.700 0.014 0.000 0.807 21 C N 6.609 125.940 119.300 0.051 0.000 2.345 21 C HA 0.212 4.672 4.460 0.000 0.000 0.349 21 C C 0.262 175.325 174.990 0.122 0.000 1.130 21 C CA -0.565 58.497 59.018 0.073 0.000 1.574 21 C CB -1.807 25.988 27.740 0.091 0.000 2.108 21 C HN 0.333 nan 8.230 nan 0.000 0.516 22 R N 5.763 126.306 120.500 0.071 0.000 2.215 22 R HA 0.598 4.938 4.340 0.000 0.000 0.336 22 R C -0.851 175.495 176.300 0.075 0.000 0.996 22 R CA -0.242 55.904 56.100 0.076 0.000 0.847 22 R CB 1.003 31.317 30.300 0.023 0.000 1.127 22 R HN 0.762 nan 8.270 nan 0.000 0.465 23 L N 4.057 125.379 121.223 0.165 0.000 2.526 23 L HA 0.256 4.596 4.340 0.000 0.000 0.263 23 L C 0.007 177.010 176.870 0.222 0.000 0.943 23 L CA -0.656 54.268 54.840 0.140 0.000 0.859 23 L CB 1.412 43.510 42.059 0.066 0.000 1.313 23 L HN 0.680 nan 8.230 nan 0.000 0.406 24 L N 4.000 125.295 121.223 0.121 0.000 3.843 24 L HA -0.303 4.037 4.340 0.000 0.000 0.411 24 L C 0.802 177.722 176.870 0.085 0.000 1.205 24 L CA 0.503 55.409 54.840 0.111 0.000 0.945 24 L CB -1.855 40.299 42.059 0.159 0.000 1.929 24 L HN 0.935 nan 8.230 nan 0.000 0.934 25 C N -1.654 117.685 119.300 0.066 0.000 4.358 25 C HA -0.209 4.251 4.460 0.000 0.000 0.287 25 C C 1.033 176.032 174.990 0.015 0.000 1.414 25 C CA 0.981 60.021 59.018 0.038 0.000 1.949 25 C CB -2.657 25.101 27.740 0.031 0.000 1.274 25 C HN 0.525 nan 8.230 nan 0.000 0.793 26 L N -0.238 120.999 121.223 0.023 0.000 2.286 26 L HA 0.671 5.011 4.340 0.000 0.000 0.265 26 L C 0.112 176.955 176.870 -0.044 0.000 1.012 26 L CA -0.355 54.433 54.840 -0.086 0.000 0.818 26 L CB 1.246 43.132 42.059 -0.290 0.000 1.337 26 L HN 0.254 nan 8.230 nan 0.000 0.438 27 E N 0.695 120.815 120.200 -0.133 0.000 2.165 27 E HA 0.416 4.766 4.350 0.000 0.000 0.266 27 E C -1.786 174.737 176.600 -0.127 0.000 0.889 27 E CA -0.569 55.807 56.400 -0.039 0.000 0.756 27 E CB 1.273 30.959 29.700 -0.023 0.000 1.131 27 E HN 0.278 nan 8.360 nan 0.000 0.411 28 F N 3.108 123.052 119.950 -0.010 0.000 2.415 28 F HA 0.240 4.767 4.527 -0.000 0.000 0.348 28 F C 0.626 176.421 175.800 -0.008 0.000 1.119 28 F CA -0.619 57.376 58.000 -0.009 0.000 1.069 28 F CB 1.065 40.059 39.000 -0.010 0.000 1.124 28 F HN 0.342 nan 8.300 nan 0.000 0.472 29 D N 3.077 123.558 120.400 0.135 0.000 2.382 29 D HA 0.011 4.651 4.640 0.000 0.000 0.240 29 D C 0.112 176.473 176.300 0.103 0.000 1.146 29 D CA 0.505 54.557 54.000 0.087 0.000 0.897 29 D CB 0.562 41.391 40.800 0.049 0.000 1.197 29 D HN 0.589 nan 8.370 nan 0.000 0.432 30 D N -0.955 119.482 120.400 0.062 0.000 2.800 30 D HA -0.145 4.495 4.640 0.000 0.000 0.232 30 D C -0.424 175.900 176.300 0.040 0.000 1.137 30 D CA 1.108 55.135 54.000 0.045 0.000 0.718 30 D CB -0.984 39.841 40.800 0.042 0.000 1.084 30 D HN 0.532 nan 8.370 nan 0.000 0.432 31 A N -0.182 122.664 122.820 0.043 0.000 2.581 31 A HA 0.638 4.958 4.320 0.000 0.000 0.290 31 A C -1.514 176.080 177.584 0.016 0.000 1.119 31 A CA -0.851 51.194 52.037 0.015 0.000 0.670 31 A CB 1.535 20.527 19.000 -0.013 0.000 1.280 31 A HN -0.056 nan 8.150 nan 0.000 0.425 32 D N -0.234 120.163 120.400 -0.004 0.000 2.350 32 D HA 0.540 5.181 4.640 0.000 0.000 0.245 32 D C 0.564 176.857 176.300 -0.012 0.000 1.036 32 D CA 0.225 54.223 54.000 -0.003 0.000 0.848 32 D CB 1.757 42.553 40.800 -0.007 0.000 1.307 32 D HN 0.786 nan 8.370 nan 0.000 0.469 33 G N 0.039 108.835 108.800 -0.007 0.000 2.535 33 G HA2 0.408 4.368 3.960 0.000 0.000 0.282 33 G HA3 0.408 4.368 3.960 0.000 0.000 0.282 33 G C -0.449 174.435 174.900 -0.027 0.000 1.350 33 G CA -0.392 44.698 45.100 -0.017 0.000 1.039 33 G HN 0.608 nan 8.290 nan 0.000 0.509 34 C N -0.634 118.640 119.300 -0.042 0.000 2.391 34 C HA 0.787 5.247 4.460 0.000 0.000 0.339 34 C C 1.146 176.087 174.990 -0.083 0.000 1.205 34 C CA -0.288 58.706 59.018 -0.041 0.000 1.937 34 C CB 0.680 28.411 27.740 -0.015 0.000 2.341 34 C HN 0.967 nan 8.230 nan 0.000 0.516 39 D N 0.892 121.287 120.400 -0.008 0.000 2.349 39 D HA 0.298 4.938 4.640 0.000 0.000 0.224 39 D C 1.287 177.541 176.300 -0.077 0.000 1.029 39 D CA 1.177 55.159 54.000 -0.031 0.000 0.879 39 D CB -0.605 40.186 40.800 -0.015 0.000 0.906 39 D HN 1.519 nan 8.370 nan 0.000 0.528 40 G N 0.764 109.484 108.800 -0.133 0.000 2.160 40 G HA2 -0.287 3.673 3.960 0.000 0.000 0.251 40 G HA3 -0.287 3.673 3.960 0.000 0.000 0.251 40 G C -0.256 174.463 174.900 -0.302 0.000 1.008 40 G CA 0.098 45.039 45.100 -0.265 0.000 0.724 40 G HN 0.553 nan 8.290 nan 0.000 0.514 41 D N 0.808 121.006 120.400 -0.337 0.000 2.359 41 D HA 0.341 4.981 4.640 0.000 0.000 0.250 41 D C 1.950 178.011 176.300 -0.398 0.000 1.264 41 D CA 0.264 54.120 54.000 -0.241 0.000 0.911 41 D CB 0.894 41.635 40.800 -0.099 0.000 1.056 41 D HN 0.551 nan 8.370 nan 0.000 0.499 42 V N 2.951 122.731 119.914 -0.222 0.000 2.626 42 V HA -0.087 4.033 4.120 0.000 0.000 0.252 42 V C 2.077 178.137 176.094 -0.055 0.000 1.067 42 V CA 1.457 63.676 62.300 -0.136 0.000 1.081 42 V CB -0.951 30.841 31.823 -0.050 0.000 0.686 42 V HN 0.462 nan 8.190 nan 0.000 0.468 43 A N 0.817 123.613 122.820 -0.040 0.000 1.897 43 A HA 0.215 4.535 4.320 0.000 0.000 0.215 43 A C 2.495 180.101 177.584 0.037 0.000 1.181 43 A CA 1.903 53.942 52.037 0.003 0.000 0.620 43 A CB -1.013 17.993 19.000 0.009 0.000 0.821 43 A HN 0.841 nan 8.150 nan 0.000 0.443 44 A N -0.463 122.382 122.820 0.043 0.000 1.908 44 A HA -0.219 4.101 4.320 0.000 0.000 0.218 44 A C 1.964 179.651 177.584 0.173 0.000 1.181 44 A CA 1.717 53.810 52.037 0.093 0.000 0.627 44 A CB -1.134 17.923 19.000 0.094 0.000 0.818 44 A HN 0.762 nan 8.150 nan 0.000 0.445 45 H N -0.820 118.255 119.070 0.008 0.000 2.293 45 H HA -0.086 4.470 4.556 0.000 0.000 0.300 45 H C 2.607 177.943 175.328 0.014 0.000 1.082 45 H CA 0.820 56.878 56.048 0.016 0.000 1.308 45 H CB -0.060 29.733 29.762 0.051 0.000 1.375 45 H HN 0.572 nan 8.280 nan 0.000 0.495 46 A N 1.230 124.136 122.820 0.143 0.000 1.908 46 A HA -0.173 4.147 4.320 0.000 0.000 0.218 46 A C 2.356 179.966 177.584 0.045 0.000 1.181 46 A CA 1.364 53.439 52.037 0.064 0.000 0.627 46 A CB -0.678 18.341 19.000 0.032 0.000 0.818 46 A HN 0.276 nan 8.150 nan 0.000 0.445 47 L N -0.168 121.085 121.223 0.049 0.000 2.017 47 L HA -0.172 4.168 4.340 0.000 0.000 0.208 47 L C 2.546 179.435 176.870 0.032 0.000 1.073 47 L CA 2.106 56.967 54.840 0.035 0.000 0.745 47 L CB -0.965 41.117 42.059 0.039 0.000 0.894 47 L HN 0.493 nan 8.230 nan 0.000 0.432 48 C N -0.348 118.983 119.300 0.051 0.000 2.413 48 C HA -0.176 4.284 4.460 0.000 0.000 0.276 48 C C 2.403 177.407 174.990 0.024 0.000 1.236 48 C CA 1.000 60.048 59.018 0.050 0.000 1.735 48 C CB -1.110 26.681 27.740 0.085 0.000 2.031 48 C HN 0.580 nan 8.230 nan 0.000 0.474 49 D N 0.425 120.839 120.400 0.024 0.000 2.144 49 D HA -0.043 4.597 4.640 0.000 0.000 0.200 49 D C 2.265 178.555 176.300 -0.016 0.000 0.978 49 D CA 1.510 55.512 54.000 0.003 0.000 0.833 49 D CB -0.399 40.408 40.800 0.011 0.000 0.961 49 D HN 0.486 nan 8.370 nan 0.000 0.470 50 A N 0.339 123.152 122.820 -0.012 0.000 1.902 50 A HA -0.110 4.210 4.320 0.000 0.000 0.217 50 A C 2.363 179.917 177.584 -0.050 0.000 1.181 50 A CA 0.888 52.909 52.037 -0.028 0.000 0.623 50 A CB -0.742 18.247 19.000 -0.018 0.000 0.818 50 A HN 0.224 nan 8.150 nan 0.000 0.443 51 L N -0.744 120.453 121.223 -0.044 0.000 2.056 51 L HA -0.156 4.184 4.340 0.000 0.000 0.207 51 L C 2.562 179.369 176.870 -0.104 0.000 1.078 51 L CA 0.974 55.772 54.840 -0.070 0.000 0.749 51 L CB -0.470 41.563 42.059 -0.043 0.000 0.901 51 L HN 0.364 nan 8.230 nan 0.000 0.433 52 L N -0.638 120.539 121.223 -0.078 0.000 2.056 52 L HA -0.179 4.161 4.340 0.000 0.000 0.207 52 L C 2.884 179.692 176.870 -0.104 0.000 1.078 52 L CA 1.495 56.281 54.840 -0.090 0.000 0.749 52 L CB -0.520 41.499 42.059 -0.066 0.000 0.901 52 L HN 0.392 nan 8.230 nan 0.000 0.433 53 S N 0.016 115.664 115.700 -0.087 0.000 2.368 53 S HA -0.143 4.327 4.470 0.000 0.000 0.224 53 S C 2.205 176.730 174.600 -0.126 0.000 1.029 53 S CA 0.748 58.896 58.200 -0.086 0.000 0.988 53 S CB -0.523 62.642 63.200 -0.059 0.000 0.838 53 S HN 0.331 nan 8.310 nan 0.000 0.462 54 A N 2.063 124.792 122.820 -0.152 0.000 1.948 54 A HA 0.205 4.525 4.320 0.000 0.000 0.220 54 A C 2.358 179.707 177.584 -0.391 0.000 1.177 54 A CA 1.883 53.791 52.037 -0.215 0.000 0.636 54 A CB -1.267 17.614 19.000 -0.198 0.000 0.815 54 A HN 1.005 nan 8.150 nan 0.000 0.449 55 A N -2.119 120.426 122.820 -0.457 0.000 2.275 55 A HA 0.439 4.759 4.320 0.000 0.000 0.212 55 A C 1.693 179.103 177.584 -0.291 0.000 1.201 55 A CA 1.091 52.689 52.037 -0.732 0.000 0.843 55 A CB -0.848 17.794 19.000 -0.597 0.000 0.873 55 A HN 1.946 nan 8.150 nan 0.000 0.492 56 G N -0.679 108.023 108.800 -0.165 0.000 2.176 56 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 56 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 56 G C 0.466 175.347 174.900 -0.032 0.000 1.024 56 G CA 0.541 45.606 45.100 -0.058 0.000 0.755 56 G HN 0.545 nan 8.290 nan 0.000 0.507 57 L N -0.349 120.840 121.223 -0.056 0.000 2.667 57 L HA 0.497 4.837 4.340 0.000 0.000 0.232 57 L C 1.755 178.593 176.870 -0.053 0.000 1.138 57 L CA 0.441 55.254 54.840 -0.046 0.000 0.921 57 L CB -0.205 41.819 42.059 -0.057 0.000 1.180 57 L HN 1.028 nan 8.230 nan 0.000 0.487 58 G N 1.233 110.004 108.800 -0.048 0.000 2.464 58 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 58 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 58 G C -1.207 173.668 174.900 -0.042 0.000 1.186 58 G CA -0.052 45.023 45.100 -0.041 0.000 1.010 58 G HN 0.376 nan 8.290 nan 0.000 0.585 59 D N -1.404 118.974 120.400 -0.038 0.000 2.781 59 D HA 0.624 5.264 4.640 0.000 0.000 0.295 59 D C 1.691 177.979 176.300 -0.020 0.000 1.143 59 D CA -0.304 53.681 54.000 -0.025 0.000 1.076 59 D CB 0.036 40.828 40.800 -0.013 0.000 1.444 59 D HN 0.549 nan 8.370 nan 0.000 0.567 60 L N -0.176 121.055 121.223 0.015 0.000 2.013 60 L HA -0.047 4.293 4.340 0.000 0.000 0.212 60 L C 2.444 179.357 176.870 0.072 0.000 1.073 60 L CA 2.140 57.030 54.840 0.083 0.000 0.753 60 L CB -0.809 41.263 42.059 0.022 0.000 0.890 60 L HN 0.703 nan 8.230 nan 0.000 0.432 61 G N -0.994 107.823 108.800 0.028 0.000 2.422 61 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 61 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 61 G C 1.547 176.448 174.900 0.002 0.000 1.146 61 G CA 1.206 46.322 45.100 0.025 0.000 0.769 61 G HN 0.310 nan 8.290 nan 0.000 0.547 62 T N 1.491 116.030 114.554 -0.024 0.000 2.665 62 T HA -0.110 4.240 4.350 0.000 0.000 0.268 62 T C 2.231 176.881 174.700 -0.083 0.000 1.035 62 T CA 1.123 63.198 62.100 -0.042 0.000 1.151 62 T CB -0.032 68.806 68.868 -0.050 0.000 0.862 62 T HN 0.123 nan 8.240 nan 0.000 0.438 63 I N -0.699 119.764 120.570 -0.178 0.000 2.628 63 I HA 0.168 4.338 4.170 0.000 0.000 0.255 63 I C 1.717 177.530 176.117 -0.507 0.000 1.119 63 I CA 1.070 62.141 61.300 -0.382 0.000 1.448 63 I CB -0.961 36.650 38.000 -0.648 0.000 1.133 63 I HN 0.236 nan 8.210 nan 0.000 0.438 64 F N 0.648 120.503 119.950 -0.159 0.000 2.678 64 F HA 0.401 4.928 4.527 0.000 0.000 0.291 64 F C 1.818 177.587 175.800 -0.052 0.000 1.123 64 F CA 0.489 58.321 58.000 -0.281 0.000 1.395 64 F CB -0.299 38.422 39.000 -0.466 0.000 1.121 64 F HN 0.188 nan 8.300 nan 0.000 0.592 65 G N 0.969 109.835 108.800 0.111 0.000 2.578 65 G HA2 -0.232 3.728 3.960 0.000 0.000 0.275 65 G HA3 -0.232 3.728 3.960 0.000 0.000 0.275 65 G C -0.226 174.738 174.900 0.107 0.000 1.271 65 G CA 0.005 45.166 45.100 0.102 0.000 0.941 65 G HN 0.424 nan 8.290 nan 0.000 0.564 66 T N -2.875 111.737 114.554 0.096 0.000 2.881 66 T HA 0.584 4.934 4.350 0.000 0.000 0.290 66 T C -0.270 174.483 174.700 0.089 0.000 1.000 66 T CA 0.466 62.614 62.100 0.080 0.000 0.978 66 T CB 2.070 70.970 68.868 0.054 0.000 0.997 66 T HN 1.224 nan 8.240 nan 0.000 0.443 67 D N 0.854 121.309 120.400 0.091 0.000 2.811 67 D HA -0.152 4.488 4.640 0.000 0.000 0.231 67 D C 0.147 176.507 176.300 0.099 0.000 1.157 67 D CA 0.728 54.779 54.000 0.084 0.000 0.716 67 D CB -0.616 40.216 40.800 0.053 0.000 1.077 67 D HN 0.666 nan 8.370 nan 0.000 0.428 68 R N 0.498 121.094 120.500 0.159 0.000 2.489 68 R HA 0.113 4.453 4.340 0.000 0.000 0.287 68 R C -0.958 175.392 176.300 0.084 0.000 1.053 68 R CA -1.001 55.188 56.100 0.149 0.000 1.036 68 R CB 0.552 31.010 30.300 0.264 0.000 0.966 68 R HN 0.026 nan 8.270 nan 0.000 0.432 69 P HA -0.214 nan 4.420 nan 0.000 0.220 69 P C 0.709 177.940 177.300 -0.116 0.000 1.148 69 P CA 1.220 64.299 63.100 -0.034 0.000 0.803 69 P CB 0.231 31.907 31.700 -0.040 0.000 0.782 70 Q N -1.231 118.425 119.800 -0.239 0.000 2.435 70 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 70 Q C 0.941 176.486 176.000 -0.758 0.000 0.956 70 Q CA 0.996 56.486 55.803 -0.521 0.000 0.917 70 Q CB -0.930 27.404 28.738 -0.673 0.000 0.997 70 Q HN 0.418 nan 8.270 nan 0.000 0.497 71 W N 1.415 122.719 121.300 0.008 0.000 3.005 71 W HA 0.337 4.997 4.660 -0.000 0.000 0.374 71 W C 0.525 177.032 176.519 -0.021 0.000 1.076 71 W CA -1.025 56.322 57.345 0.002 0.000 1.794 71 W CB 0.824 30.315 29.460 0.051 0.000 1.113 71 W HN -0.113 nan 8.180 nan 0.000 0.584 72 R N 1.369 121.932 120.500 0.105 0.000 2.458 72 R HA 0.207 4.547 4.340 0.000 0.000 0.303 72 R C 1.203 177.535 176.300 0.053 0.000 1.013 72 R CA 1.563 57.702 56.100 0.064 0.000 1.026 72 R CB 0.029 30.341 30.300 0.020 0.000 0.948 72 R HN 0.367 nan 8.270 nan 0.000 0.417 73 G N 2.334 111.164 108.800 0.051 0.000 2.199 73 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 73 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 73 G C 0.151 175.079 174.900 0.046 0.000 0.982 73 G CA 0.154 45.276 45.100 0.037 0.000 0.632 73 G HN 0.954 nan 8.290 nan 0.000 0.529 74 A N 0.486 123.354 122.820 0.080 0.000 2.477 74 A HA 0.679 4.999 4.320 0.000 0.000 0.246 74 A C 1.016 178.612 177.584 0.019 0.000 1.078 74 A CA 1.118 53.209 52.037 0.091 0.000 0.770 74 A CB 0.322 19.452 19.000 0.216 0.000 1.011 74 A HN 1.963 nan 8.150 nan 0.000 0.494 75 S N 1.720 117.432 115.700 0.020 0.000 2.713 75 S HA 0.561 5.031 4.470 0.000 0.000 0.277 75 S C 1.392 175.980 174.600 -0.020 0.000 1.168 75 S CA -0.129 58.073 58.200 0.003 0.000 0.994 75 S CB 0.961 64.172 63.200 0.018 0.000 1.054 75 S HN 1.286 nan 8.310 nan 0.000 0.555 76 G N 0.312 109.114 108.800 0.003 0.000 2.442 76 G HA2 -0.051 3.909 3.960 0.000 0.000 0.219 76 G HA3 -0.051 3.909 3.960 0.000 0.000 0.219 76 G C 1.509 176.419 174.900 0.016 0.000 1.141 76 G CA 0.880 45.992 45.100 0.019 0.000 0.763 76 G HN 1.090 nan 8.290 nan 0.000 0.554 77 A N 1.063 123.899 122.820 0.027 0.000 1.902 77 A HA -0.059 4.261 4.320 0.000 0.000 0.217 77 A C 2.102 179.722 177.584 0.060 0.000 1.181 77 A CA 2.002 54.064 52.037 0.042 0.000 0.623 77 A CB -0.396 18.628 19.000 0.039 0.000 0.818 77 A HN 0.299 nan 8.150 nan 0.000 0.443 78 D N -0.333 120.105 120.400 0.062 0.000 2.117 78 D HA -0.149 4.491 4.640 0.000 0.000 0.197 78 D C 2.029 178.401 176.300 0.121 0.000 0.987 78 D CA 1.541 55.612 54.000 0.119 0.000 0.829 78 D CB -0.310 40.578 40.800 0.148 0.000 0.961 78 D HN 0.512 nan 8.370 nan 0.000 0.460 79 M N 0.179 119.758 119.600 -0.035 0.000 2.099 79 M HA -0.088 4.392 4.480 0.000 0.000 0.262 79 M C 2.405 178.791 176.300 0.143 0.000 1.067 79 M CA 1.050 56.282 55.300 -0.113 0.000 1.124 79 M CB -0.158 32.133 32.600 -0.516 0.000 1.353 79 M HN -0.043 nan 8.290 nan 0.000 0.410 80 I N -0.185 120.436 120.570 0.084 0.000 2.163 80 I HA -0.317 3.853 4.170 0.000 0.000 0.243 80 I C 2.558 178.742 176.117 0.111 0.000 1.085 80 I CA 1.469 62.824 61.300 0.092 0.000 1.347 80 I CB -0.489 37.549 38.000 0.064 0.000 1.044 80 I HN 0.284 nan 8.210 nan 0.000 0.408 81 R N -0.438 120.140 120.500 0.130 0.000 2.091 81 R HA -0.237 4.103 4.340 0.000 0.000 0.238 81 R C 2.393 178.803 176.300 0.182 0.000 1.136 81 R CA 1.813 57.996 56.100 0.139 0.000 0.959 81 R CB -0.639 29.748 30.300 0.145 0.000 0.856 81 R HN 0.428 nan 8.270 nan 0.000 0.437 82 H N 0.509 119.673 119.070 0.155 0.000 2.326 82 H HA -0.031 4.526 4.556 0.000 0.000 0.301 82 H C 1.900 177.278 175.328 0.083 0.000 1.081 82 H CA 1.525 57.674 56.048 0.168 0.000 1.334 82 H CB -0.113 29.799 29.762 0.249 0.000 1.385 82 H HN -0.105 nan 8.280 nan 0.000 0.504 83 V N 1.264 121.197 119.914 0.032 0.000 2.332 83 V HA -0.273 3.847 4.120 0.000 0.000 0.248 83 V C 2.700 178.755 176.094 -0.064 0.000 1.055 83 V CA 2.184 64.443 62.300 -0.068 0.000 1.038 83 V CB -0.639 31.204 31.823 0.034 0.000 0.651 83 V HN 0.462 nan 8.190 nan 0.000 0.450 84 R N 0.366 120.864 120.500 -0.004 0.000 2.091 84 R HA -0.166 4.174 4.340 0.000 0.000 0.238 84 R C 2.291 178.586 176.300 -0.008 0.000 1.136 84 R CA 2.014 58.118 56.100 0.005 0.000 0.959 84 R CB -0.753 29.567 30.300 0.032 0.000 0.856 84 R HN 0.527 nan 8.270 nan 0.000 0.437 85 G N 1.058 109.843 108.800 -0.025 0.000 2.408 85 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 85 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 85 G C 1.543 176.403 174.900 -0.066 0.000 1.150 85 G CA 0.548 45.632 45.100 -0.028 0.000 0.776 85 G HN 0.244 nan 8.290 nan 0.000 0.542 86 L N 0.234 121.362 121.223 -0.158 0.000 2.046 86 L HA -0.077 4.263 4.340 0.000 0.000 0.208 86 L C 2.966 179.819 176.870 -0.029 0.000 1.077 86 L CA 0.445 55.203 54.840 -0.136 0.000 0.747 86 L CB -0.518 41.398 42.059 -0.239 0.000 0.896 86 L HN 0.083 nan 8.230 nan 0.000 0.432 87 V N -0.116 119.790 119.914 -0.012 0.000 2.307 87 V HA -0.254 3.866 4.120 0.000 0.000 0.245 87 V C 2.364 178.547 176.094 0.148 0.000 1.045 87 V CA 1.790 64.130 62.300 0.067 0.000 1.024 87 V CB -0.452 31.376 31.823 0.008 0.000 0.651 87 V HN 0.446 nan 8.190 nan 0.000 0.449 88 E N 0.292 120.539 120.200 0.078 0.000 2.110 88 E HA -0.258 4.092 4.350 0.000 0.000 0.193 88 E C 2.060 178.686 176.600 0.043 0.000 0.988 88 E CA 1.490 57.931 56.400 0.070 0.000 0.804 88 E CB -0.265 29.460 29.700 0.042 0.000 0.745 88 E HN 0.627 nan 8.360 nan 0.000 0.458 89 N N 0.749 119.466 118.700 0.029 0.000 2.309 89 N HA -0.104 4.636 4.740 0.000 0.000 0.182 89 N C 1.412 176.928 175.510 0.010 0.000 1.018 89 N CA 1.112 54.169 53.050 0.011 0.000 0.876 89 N CB -0.004 38.485 38.487 0.004 0.000 0.972 89 N HN 0.093 nan 8.380 nan 0.000 0.434 90 A N -0.797 122.055 122.820 0.054 0.000 2.239 90 A HA 0.350 4.670 4.320 0.000 0.000 0.209 90 A C 1.431 178.953 177.584 -0.102 0.000 1.171 90 A CA 0.686 52.763 52.037 0.067 0.000 0.768 90 A CB -0.861 18.281 19.000 0.236 0.000 0.790 90 A HN 0.532 nan 8.150 nan 0.000 0.478 91 G N -2.355 106.374 108.800 -0.118 0.000 2.131 91 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 91 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 91 G C -0.168 174.504 174.900 -0.380 0.000 0.990 91 G CA 0.015 44.957 45.100 -0.262 0.000 0.671 91 G HN 0.310 nan 8.290 nan 0.000 0.521 92 F N -0.210 119.732 119.950 -0.013 0.000 2.458 92 F HA 0.675 5.203 4.527 0.000 0.000 0.330 92 F C 0.685 176.480 175.800 -0.008 0.000 1.082 92 F CA -1.062 56.932 58.000 -0.011 0.000 0.995 92 F CB 2.028 41.020 39.000 -0.013 0.000 1.170 92 F HN -0.021 nan 8.300 nan 0.000 0.478 93 V N 4.217 124.244 119.914 0.187 0.000 2.481 93 V HA 0.332 4.453 4.120 0.000 0.000 0.286 93 V C 0.117 176.277 176.094 0.111 0.000 1.042 93 V CA -0.786 61.581 62.300 0.112 0.000 0.928 93 V CB 1.591 33.454 31.823 0.068 0.000 0.986 93 V HN 0.482 nan 8.190 nan 0.000 0.462 94 I N 3.580 124.191 120.570 0.070 0.000 2.325 94 I HA 0.347 4.517 4.170 0.000 0.000 0.291 94 I C 1.407 177.543 176.117 0.032 0.000 1.019 94 I CA 0.207 61.531 61.300 0.041 0.000 1.302 94 I CB 1.359 39.375 38.000 0.026 0.000 1.401 94 I HN 0.767 nan 8.210 nan 0.000 0.485 95 G N 5.826 114.641 108.800 0.025 0.000 2.447 95 G HA2 -0.024 3.936 3.960 0.000 0.000 0.211 95 G HA3 -0.024 3.936 3.960 0.000 0.000 0.211 95 G C 0.399 175.307 174.900 0.014 0.000 1.184 95 G CA 0.334 45.446 45.100 0.021 0.000 0.813 95 G HN 0.688 nan 8.290 nan 0.000 0.540 96 N N -1.235 117.470 118.700 0.008 0.000 3.185 96 N HA 0.539 5.279 4.740 0.000 0.000 0.238 96 N C -1.574 173.937 175.510 0.001 0.000 1.451 96 N CA 0.069 53.123 53.050 0.006 0.000 0.888 96 N CB 1.251 39.742 38.487 0.007 0.000 1.413 96 N HN 0.541 nan 8.380 nan 0.000 0.511 97 A N -0.408 122.414 122.820 0.003 0.000 2.587 97 A HA 0.836 5.156 4.320 0.000 0.000 0.293 97 A C -0.879 176.707 177.584 0.004 0.000 1.087 97 A CA -0.205 51.833 52.037 0.001 0.000 0.692 97 A CB 1.268 20.269 19.000 0.003 0.000 1.291 97 A HN 1.207 nan 8.150 nan 0.000 0.407 98 T N -2.122 112.434 114.554 0.003 0.000 2.903 98 T HA 0.732 5.082 4.350 0.000 0.000 0.299 98 T C -1.344 173.360 174.700 0.006 0.000 1.093 98 T CA -0.672 61.431 62.100 0.005 0.000 1.002 98 T CB 1.320 70.189 68.868 0.002 0.000 1.127 98 T HN 1.976 nan 8.240 nan 0.000 0.488 99 V N 1.435 121.354 119.914 0.008 0.000 2.808 99 V HA 0.634 4.754 4.120 0.000 0.000 0.308 99 V C -1.489 174.607 176.094 0.004 0.000 1.099 99 V CA -0.537 61.767 62.300 0.007 0.000 0.920 99 V CB 1.997 33.828 31.823 0.013 0.000 1.014 99 V HN 1.159 nan 8.190 nan 0.000 0.425 100 Q N 4.172 123.970 119.800 -0.003 0.000 2.331 100 Q HA 0.638 4.978 4.340 0.000 0.000 0.267 100 Q C -1.485 174.505 176.000 -0.016 0.000 1.006 100 Q CA -0.576 55.222 55.803 -0.008 0.000 0.818 100 Q CB 2.142 30.875 28.738 -0.010 0.000 1.276 100 Q HN 0.694 nan 8.270 nan 0.000 0.450 101 V N 5.930 125.830 119.914 -0.023 0.000 2.530 101 V HA 0.284 4.404 4.120 0.000 0.000 0.282 101 V C 0.003 176.071 176.094 -0.043 0.000 1.048 101 V CA -0.103 62.173 62.300 -0.039 0.000 0.997 101 V CB 1.046 32.834 31.823 -0.058 0.000 0.987 101 V HN 0.669 nan 8.190 nan 0.000 0.477 102 I N 4.866 125.409 120.570 -0.046 0.000 2.390 102 I HA 0.797 4.967 4.170 0.000 0.000 0.283 102 I C 0.545 176.631 176.117 -0.050 0.000 1.016 102 I CA 0.101 61.376 61.300 -0.043 0.000 1.151 102 I CB 1.315 39.294 38.000 -0.035 0.000 1.293 102 I HN 0.812 nan 8.210 nan 0.000 0.458 103 G N 4.087 112.854 108.800 -0.054 0.000 2.320 103 G HA2 0.079 4.039 3.960 0.000 0.000 0.296 103 G HA3 0.079 4.039 3.960 0.000 0.000 0.296 103 G C -0.491 174.371 174.900 -0.062 0.000 1.306 103 G CA -0.522 44.544 45.100 -0.057 0.000 0.836 103 G HN 0.338 nan 8.290 nan 0.000 0.517 104 N N -0.452 118.212 118.700 -0.060 0.000 2.368 104 N HA 0.137 4.877 4.740 0.000 0.000 0.178 104 N C 0.449 175.917 175.510 -0.070 0.000 1.021 104 N CA 0.762 53.780 53.050 -0.054 0.000 0.875 104 N CB 0.151 38.614 38.487 -0.041 0.000 1.020 104 N HN 0.318 nan 8.380 nan 0.000 0.433 105 R N 0.721 121.169 120.500 -0.086 0.000 2.621 105 R HA 0.447 4.787 4.340 0.000 0.000 0.284 105 R C -2.506 173.694 176.300 -0.166 0.000 0.998 105 R CA -1.437 54.598 56.100 -0.108 0.000 0.895 105 R CB 1.985 32.243 30.300 -0.069 0.000 1.195 105 R HN 0.075 nan 8.270 nan 0.000 0.450 106 P HA 0.205 nan 4.420 nan 0.000 0.276 106 P C -0.773 176.368 177.300 -0.264 0.000 1.261 106 P CA -0.581 62.346 63.100 -0.289 0.000 0.800 106 P CB 0.717 32.082 31.700 -0.559 0.000 1.066 107 K N 0.958 121.275 120.400 -0.138 0.000 2.349 107 K HA 0.127 4.447 4.320 0.000 0.000 0.288 107 K C 1.093 177.662 176.600 -0.051 0.000 1.058 107 K CA -0.307 55.935 56.287 -0.076 0.000 0.953 107 K CB 0.286 32.781 32.500 -0.009 0.000 0.997 107 K HN 0.144 nan 8.250 nan 0.000 0.477 108 V N 2.567 122.445 119.914 -0.059 0.000 2.649 108 V HA -0.115 4.005 4.120 0.000 0.000 0.248 108 V C 2.218 178.390 176.094 0.129 0.000 1.054 108 V CA 2.036 64.360 62.300 0.040 0.000 1.073 108 V CB -0.504 31.313 31.823 -0.011 0.000 0.699 108 V HN 0.980 nan 8.190 nan 0.000 0.463 109 G N 1.363 110.203 108.800 0.067 0.000 2.574 109 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 109 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 109 G C -0.094 174.847 174.900 0.068 0.000 1.173 109 G CA 1.349 46.483 45.100 0.057 0.000 0.772 109 G HN 0.531 nan 8.290 nan 0.000 0.585 110 P HA 0.022 nan 4.420 nan 0.000 0.222 110 P C 1.385 178.721 177.300 0.060 0.000 1.147 110 P CA 0.861 64.000 63.100 0.064 0.000 0.790 110 P CB 0.157 31.898 31.700 0.068 0.000 0.780 111 R N -1.386 119.174 120.500 0.100 0.000 2.577 111 R HA 0.246 4.586 4.340 0.000 0.000 0.344 111 R C 1.875 178.216 176.300 0.069 0.000 1.037 111 R CA -0.289 55.840 56.100 0.048 0.000 1.102 111 R CB 0.070 30.339 30.300 -0.051 0.000 1.313 111 R HN 0.056 nan 8.270 nan 0.000 0.561 112 R N 1.654 122.202 120.500 0.080 0.000 2.081 112 R HA -0.141 4.199 4.340 0.000 0.000 0.235 112 R C 1.078 177.403 176.300 0.041 0.000 1.131 112 R CA 1.663 57.804 56.100 0.069 0.000 0.960 112 R CB 0.209 30.542 30.300 0.055 0.000 0.856 112 R HN 0.265 nan 8.270 nan 0.000 0.436 113 E N 0.003 120.219 120.200 0.027 0.000 2.072 113 E HA -0.214 4.136 4.350 0.000 0.000 0.191 113 E C 1.898 178.503 176.600 0.009 0.000 0.985 113 E CA 1.157 57.567 56.400 0.016 0.000 0.801 113 E CB -0.030 29.677 29.700 0.011 0.000 0.750 113 E HN 0.434 nan 8.360 nan 0.000 0.452 114 E N 0.786 120.986 120.200 -0.000 0.000 2.058 114 E HA -0.240 4.110 4.350 0.000 0.000 0.194 114 E C 2.059 178.654 176.600 -0.010 0.000 0.997 114 E CA 1.092 57.482 56.400 -0.016 0.000 0.801 114 E CB -0.076 29.598 29.700 -0.044 0.000 0.746 114 E HN 0.211 nan 8.360 nan 0.000 0.450 115 A N 0.923 123.747 122.820 0.007 0.000 1.883 115 A HA -0.269 4.051 4.320 0.000 0.000 0.217 115 A C 2.106 179.705 177.584 0.026 0.000 1.186 115 A CA 1.802 53.855 52.037 0.027 0.000 0.624 115 A CB -0.646 18.399 19.000 0.074 0.000 0.822 115 A HN 0.373 nan 8.150 nan 0.000 0.444 116 Q N -0.826 118.989 119.800 0.025 0.000 2.096 116 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 116 Q C 2.361 178.370 176.000 0.015 0.000 0.982 116 Q CA 1.920 57.736 55.803 0.021 0.000 0.850 116 Q CB -0.212 28.537 28.738 0.019 0.000 0.901 116 Q HN 0.805 nan 8.270 nan 0.000 0.422 117 Q N -0.337 119.469 119.800 0.010 0.000 2.046 117 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 117 Q C 2.264 178.268 176.000 0.008 0.000 0.975 117 Q CA 1.425 57.233 55.803 0.007 0.000 0.836 117 Q CB -0.012 28.727 28.738 0.002 0.000 0.896 117 Q HN 0.185 nan 8.270 nan 0.000 0.428 118 V N 1.153 121.070 119.914 0.006 0.000 2.287 118 V HA -0.272 3.848 4.120 0.000 0.000 0.248 118 V C 2.164 178.268 176.094 0.017 0.000 1.053 118 V CA 1.680 63.985 62.300 0.008 0.000 1.027 118 V CB -0.493 31.330 31.823 0.000 0.000 0.646 118 V HN 0.334 nan 8.190 nan 0.000 0.447 119 L N -0.382 120.853 121.223 0.020 0.000 2.109 119 L HA -0.096 4.244 4.340 0.000 0.000 0.207 119 L C 2.594 179.478 176.870 0.024 0.000 1.086 119 L CA 1.372 56.227 54.840 0.025 0.000 0.760 119 L CB -0.555 41.522 42.059 0.029 0.000 0.910 119 L HN 0.287 nan 8.230 nan 0.000 0.437 120 S N 0.092 115.804 115.700 0.020 0.000 2.382 120 S HA -0.208 4.262 4.470 0.000 0.000 0.228 120 S C 1.802 176.414 174.600 0.020 0.000 1.027 120 S CA 1.664 59.876 58.200 0.019 0.000 0.991 120 S CB -0.234 62.975 63.200 0.016 0.000 0.823 120 S HN 0.557 nan 8.310 nan 0.000 0.469 121 E N 2.024 122.235 120.200 0.019 0.000 2.152 121 E HA -0.035 4.315 4.350 0.000 0.000 0.192 121 E C 1.754 178.370 176.600 0.027 0.000 0.983 121 E CA 0.911 57.324 56.400 0.021 0.000 0.818 121 E CB -0.742 28.968 29.700 0.018 0.000 0.758 121 E HN 0.472 nan 8.360 nan 0.000 0.467 122 L N 0.146 121.386 121.223 0.030 0.000 2.027 122 L HA -0.097 4.243 4.340 0.000 0.000 0.206 122 L C 2.424 179.317 176.870 0.038 0.000 1.074 122 L CA 1.069 55.932 54.840 0.038 0.000 0.745 122 L CB -0.309 41.774 42.059 0.040 0.000 0.898 122 L HN 0.114 nan 8.230 nan 0.000 0.433 123 V N -0.521 119.412 119.914 0.032 0.000 2.591 123 V HA 0.049 4.169 4.120 0.000 0.000 0.249 123 V C 1.655 177.766 176.094 0.027 0.000 1.053 123 V CA 1.228 63.545 62.300 0.029 0.000 1.068 123 V CB -0.543 31.295 31.823 0.024 0.000 0.689 123 V HN 0.712 nan 8.190 nan 0.000 0.462 124 G N -0.110 108.705 108.800 0.026 0.000 2.147 124 G HA2 0.008 3.968 3.960 0.000 0.000 0.244 124 G HA3 0.008 3.968 3.960 0.000 0.000 0.244 124 G C 0.038 174.951 174.900 0.022 0.000 1.005 124 G CA 0.432 45.547 45.100 0.024 0.000 0.713 124 G HN 1.324 nan 8.290 nan 0.000 0.515 125 A N -0.993 121.839 122.820 0.020 0.000 2.609 125 A HA 0.897 5.217 4.320 0.000 0.000 0.291 125 A C -3.063 174.531 177.584 0.016 0.000 1.096 125 A CA -1.229 50.819 52.037 0.018 0.000 0.684 125 A CB 1.403 20.414 19.000 0.018 0.000 1.282 125 A HN 0.115 nan 8.150 nan 0.000 0.412 126 P HA 0.312 nan 4.420 nan 0.000 0.266 126 P C -0.763 176.544 177.300 0.013 0.000 1.215 126 P CA 0.207 63.315 63.100 0.013 0.000 0.763 126 P CB 0.592 32.299 31.700 0.011 0.000 0.806 127 V N 4.121 124.044 119.914 0.014 0.000 2.384 127 V HA 0.236 4.356 4.120 0.000 0.000 0.287 127 V C 0.331 176.434 176.094 0.015 0.000 1.020 127 V CA -0.304 62.005 62.300 0.015 0.000 0.850 127 V CB 1.562 33.395 31.823 0.018 0.000 0.987 127 V HN 0.428 nan 8.190 nan 0.000 0.436 128 S N 3.814 119.521 115.700 0.013 0.000 2.537 128 S HA 0.629 5.099 4.470 0.000 0.000 0.275 128 S C -0.235 174.374 174.600 0.016 0.000 1.272 128 S CA -0.493 57.715 58.200 0.013 0.000 1.050 128 S CB 1.642 64.847 63.200 0.009 0.000 0.961 128 S HN 0.472 nan 8.310 nan 0.000 0.496 129 V N 3.205 123.131 119.914 0.019 0.000 2.495 129 V HA 0.743 4.863 4.120 0.000 0.000 0.298 129 V C -0.040 176.065 176.094 0.019 0.000 1.031 129 V CA -0.472 61.842 62.300 0.023 0.000 0.871 129 V CB 1.603 33.448 31.823 0.037 0.000 0.988 129 V HN 1.045 nan 8.190 nan 0.000 0.432 130 S N 2.923 118.631 115.700 0.013 0.000 2.685 130 S HA 1.013 5.483 4.470 0.000 0.000 0.282 130 S C -0.681 173.918 174.600 -0.001 0.000 1.159 130 S CA -0.391 57.813 58.200 0.007 0.000 0.833 130 S CB 2.368 65.570 63.200 0.003 0.000 1.151 130 S HN 1.570 nan 8.310 nan 0.000 0.485 131 A N 0.004 122.820 122.820 -0.007 0.000 2.594 131 A HA 0.903 5.223 4.320 0.000 0.000 0.295 131 A C -0.636 176.936 177.584 -0.020 0.000 1.071 131 A CA -0.519 51.506 52.037 -0.020 0.000 0.685 131 A CB 1.516 20.499 19.000 -0.029 0.000 1.285 131 A HN 1.301 nan 8.150 nan 0.000 0.405 132 T N 0.095 114.633 114.554 -0.026 0.000 2.889 132 T HA 0.699 5.049 4.350 0.000 0.000 0.315 132 T C -0.022 174.660 174.700 -0.030 0.000 1.291 132 T CA 0.391 62.477 62.100 -0.024 0.000 1.028 132 T CB 1.386 70.243 68.868 -0.019 0.000 1.235 132 T HN 1.753 nan 8.240 nan 0.000 0.491 133 T N -0.179 114.359 114.554 -0.027 0.000 2.862 133 T HA 0.502 4.852 4.350 0.000 0.000 0.276 133 T C 1.086 175.773 174.700 -0.023 0.000 0.974 133 T CA 0.140 62.223 62.100 -0.027 0.000 0.966 133 T CB 0.931 69.783 68.868 -0.025 0.000 1.072 133 T HN 0.758 nan 8.240 nan 0.000 0.538 134 T N -2.346 112.195 114.554 -0.022 0.000 3.215 134 T HA 0.224 4.574 4.350 0.000 0.000 0.271 134 T C 0.321 175.011 174.700 -0.016 0.000 1.012 134 T CA -0.082 62.007 62.100 -0.019 0.000 0.899 134 T CB -0.605 68.251 68.868 -0.019 0.000 1.089 134 T HN 0.765 nan 8.240 nan 0.000 0.552 135 D N 1.370 121.761 120.400 -0.016 0.000 2.723 135 D HA -0.178 4.462 4.640 0.000 0.000 0.236 135 D C 1.285 177.578 176.300 -0.013 0.000 1.138 135 D CA 1.690 55.682 54.000 -0.013 0.000 0.676 135 D CB -1.567 39.226 40.800 -0.011 0.000 1.069 135 D HN 1.008 nan 8.370 nan 0.000 0.430 136 G N -1.369 107.423 108.800 -0.014 0.000 2.176 136 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 136 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 136 G C 0.426 175.319 174.900 -0.013 0.000 0.979 136 G CA 0.428 45.520 45.100 -0.013 0.000 0.641 136 G HN 0.499 nan 8.290 nan 0.000 0.530 137 L N 0.560 121.775 121.223 -0.013 0.000 2.325 137 L HA 0.639 4.979 4.340 0.000 0.000 0.279 137 L C 1.357 178.219 176.870 -0.014 0.000 1.054 137 L CA -0.003 54.830 54.840 -0.013 0.000 0.804 137 L CB 1.253 43.305 42.059 -0.012 0.000 1.200 137 L HN 1.094 nan 8.230 nan 0.000 0.436 138 G N 1.626 110.418 108.800 -0.013 0.000 2.750 138 G HA2 -0.292 3.668 3.960 0.000 0.000 0.228 138 G HA3 -0.292 3.668 3.960 0.000 0.000 0.228 138 G C 0.347 175.238 174.900 -0.015 0.000 1.367 138 G CA 0.067 45.159 45.100 -0.014 0.000 0.871 138 G HN 0.862 nan 8.290 nan 0.000 0.560 139 L N -2.828 118.385 121.223 -0.017 0.000 2.131 139 L HA 0.171 4.511 4.340 0.000 0.000 0.210 139 L C 2.549 179.408 176.870 -0.019 0.000 1.092 139 L CA 3.044 57.874 54.840 -0.017 0.000 0.759 139 L CB -1.204 40.845 42.059 -0.017 0.000 0.903 139 L HN 0.610 nan 8.230 nan 0.000 0.435 140 T N 0.183 114.723 114.554 -0.023 0.000 2.851 140 T HA 0.062 4.412 4.350 0.000 0.000 0.262 140 T C 1.789 176.474 174.700 -0.025 0.000 1.043 140 T CA 1.208 63.292 62.100 -0.027 0.000 1.140 140 T CB -0.515 68.335 68.868 -0.031 0.000 0.872 140 T HN 0.618 nan 8.240 nan 0.000 0.446 141 G N 1.167 109.954 108.800 -0.022 0.000 2.403 141 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 141 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 141 G C 1.605 176.494 174.900 -0.018 0.000 1.154 141 G CA 0.062 45.150 45.100 -0.020 0.000 0.784 141 G HN 0.388 nan 8.290 nan 0.000 0.538 142 R N 0.159 120.650 120.500 -0.016 0.000 2.328 142 R HA 0.110 4.450 4.340 0.000 0.000 0.207 142 R C 1.763 178.054 176.300 -0.015 0.000 1.056 142 R CA 0.451 56.543 56.100 -0.014 0.000 1.016 142 R CB -0.141 30.152 30.300 -0.012 0.000 0.872 142 R HN 0.391 nan 8.270 nan 0.000 0.471 143 G N 1.287 110.076 108.800 -0.018 0.000 2.198 143 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 143 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 143 G C 0.407 175.298 174.900 -0.016 0.000 1.025 143 G CA 0.630 45.718 45.100 -0.020 0.000 0.769 143 G HN 0.474 nan 8.290 nan 0.000 0.507 144 E N -0.707 119.485 120.200 -0.014 0.000 2.190 144 E HA 0.350 4.700 4.350 0.000 0.000 0.191 144 E C 1.535 178.131 176.600 -0.006 0.000 0.978 144 E CA 0.665 57.060 56.400 -0.009 0.000 0.839 144 E CB 0.365 30.060 29.700 -0.007 0.000 0.787 144 E HN 0.709 nan 8.360 nan 0.000 0.473 145 G N 0.008 108.801 108.800 -0.012 0.000 2.684 145 G HA2 0.520 4.480 3.960 0.000 0.000 0.290 145 G HA3 0.520 4.480 3.960 0.000 0.000 0.290 145 G C -1.901 172.985 174.900 -0.023 0.000 1.425 145 G CA -0.678 44.417 45.100 -0.009 0.000 0.822 145 G HN -0.102 nan 8.290 nan 0.000 0.482 146 L N 0.325 121.535 121.223 -0.022 0.000 2.342 146 L HA 0.905 5.245 4.340 0.000 0.000 0.271 146 L C 0.405 177.247 176.870 -0.046 0.000 1.008 146 L CA -0.927 53.890 54.840 -0.039 0.000 0.818 146 L CB 1.571 43.602 42.059 -0.046 0.000 1.296 146 L HN 0.955 nan 8.230 nan 0.000 0.427 147 A N 2.060 124.849 122.820 -0.052 0.000 2.469 147 A HA 1.027 5.347 4.320 0.000 0.000 0.299 147 A C -1.325 176.230 177.584 -0.048 0.000 1.098 147 A CA -0.102 51.901 52.037 -0.057 0.000 0.737 147 A CB 1.836 20.805 19.000 -0.051 0.000 1.312 147 A HN 0.940 nan 8.150 nan 0.000 0.414 148 A N 0.424 123.218 122.820 -0.043 0.000 2.549 148 A HA 0.759 5.080 4.320 0.000 0.000 0.297 148 A C -1.315 176.256 177.584 -0.021 0.000 1.061 148 A CA -0.271 51.749 52.037 -0.028 0.000 0.690 148 A CB 1.058 20.045 19.000 -0.021 0.000 1.287 148 A HN 1.681 nan 8.150 nan 0.000 0.402 149 I N 0.985 121.545 120.570 -0.016 0.000 2.533 149 I HA 0.781 4.951 4.170 0.000 0.000 0.290 149 I C -0.263 175.851 176.117 -0.007 0.000 1.056 149 I CA -0.508 60.784 61.300 -0.012 0.000 1.057 149 I CB 1.742 39.733 38.000 -0.015 0.000 1.240 149 I HN 0.995 nan 8.210 nan 0.000 0.423 150 A N 4.325 127.143 122.820 -0.004 0.000 2.413 150 A HA 0.872 5.192 4.320 0.000 0.000 0.307 150 A C -0.556 177.023 177.584 -0.007 0.000 1.087 150 A CA -0.390 51.646 52.037 -0.002 0.000 0.750 150 A CB 1.719 20.723 19.000 0.006 0.000 1.296 150 A HN 0.692 nan 8.150 nan 0.000 0.423 151 T N -1.423 113.126 114.554 -0.008 0.000 2.924 151 T HA 0.891 5.241 4.350 0.000 0.000 0.291 151 T C -0.363 174.327 174.700 -0.016 0.000 1.045 151 T CA -0.133 61.959 62.100 -0.014 0.000 1.015 151 T CB 1.806 70.667 68.868 -0.013 0.000 1.103 151 T HN 2.125 nan 8.240 nan 0.000 0.496 152 A N 1.465 124.269 122.820 -0.026 0.000 2.572 152 A HA 0.814 5.134 4.320 0.000 0.000 0.295 152 A C -1.561 176.001 177.584 -0.037 0.000 1.072 152 A CA -0.947 51.072 52.037 -0.030 0.000 0.691 152 A CB 1.707 20.683 19.000 -0.042 0.000 1.291 152 A HN 1.113 nan 8.150 nan 0.000 0.404 153 L N 2.521 123.727 121.223 -0.029 0.000 2.406 153 L HA 0.774 5.114 4.340 0.000 0.000 0.272 153 L C -0.757 176.101 176.870 -0.020 0.000 0.980 153 L CA -0.732 54.093 54.840 -0.026 0.000 0.831 153 L CB 1.726 43.780 42.059 -0.009 0.000 1.253 153 L HN 0.928 nan 8.230 nan 0.000 0.406 154 V N 1.818 121.711 119.914 -0.034 0.000 3.113 154 V HA 1.052 5.172 4.120 0.000 0.000 0.316 154 V C -0.579 175.570 176.094 0.092 0.000 1.125 154 V CA -0.250 62.055 62.300 0.008 0.000 1.026 154 V CB 1.729 33.490 31.823 -0.103 0.000 1.080 154 V HN 0.906 nan 8.190 nan 0.000 0.444 155 A N 1.064 124.005 122.820 0.202 0.000 2.455 155 A HA 0.951 5.271 4.320 0.000 0.000 0.300 155 A C -0.112 177.639 177.584 0.278 0.000 1.040 155 A CA -0.326 51.846 52.037 0.225 0.000 0.697 155 A CB 1.352 20.417 19.000 0.108 0.000 1.265 155 A HN 2.352 nan 8.150 nan 0.000 0.407 156 A N 1.886 124.822 122.820 0.195 0.000 2.462 156 A HA 0.519 4.839 4.320 0.000 0.000 0.243 156 A C 0.585 178.110 177.584 -0.098 0.000 1.076 156 A CA -0.209 51.732 52.037 -0.160 0.000 0.773 156 A CB -0.042 18.806 19.000 -0.254 0.000 1.010 156 A HN 0.811 nan 8.150 nan 0.000 0.493 157 E N 0.000 120.112 120.200 -0.147 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 157 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440