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 3m4o_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDcN NMLYPREDKE NNRLLFEcRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLScSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.900 68.868 0.053 0.000 0.612 3 T N 4.547 119.026 114.554 -0.125 0.000 2.429 3 T HA -0.141 4.209 4.350 0.000 0.000 0.508 3 T C -0.051 174.492 174.700 -0.262 0.000 0.811 3 T CA 0.927 62.863 62.100 -0.272 0.000 2.907 3 T CB -1.562 67.179 68.868 -0.210 0.000 1.522 3 T HN 0.465 nan 8.240 nan 0.000 0.389 4 F N -0.026 119.819 119.950 -0.175 0.000 2.348 4 F HA 0.823 5.350 4.527 0.000 0.000 0.308 4 F C 0.597 176.137 175.800 -0.434 0.000 1.175 4 F CA -1.952 55.906 58.000 -0.236 0.000 1.080 4 F CB 0.828 39.769 39.000 -0.097 0.000 1.341 4 F HN 0.235 nan 8.300 nan 0.000 0.518 5 R N 0.079 120.511 120.500 -0.113 0.000 2.807 5 R HA 0.589 4.929 4.340 0.000 0.000 0.276 5 R C -1.278 174.827 176.300 -0.324 0.000 0.979 5 R CA -0.765 55.119 56.100 -0.361 0.000 0.928 5 R CB 1.567 31.700 30.300 -0.278 0.000 1.191 5 R HN 0.684 nan 8.270 nan 0.000 0.471 6 F N -0.029 119.961 119.950 0.066 0.000 2.390 6 F HA 0.503 5.030 4.527 0.000 0.000 0.314 6 F C 0.347 176.109 175.800 -0.063 0.000 1.012 6 F CA -0.826 57.183 58.000 0.015 0.000 1.122 6 F CB 0.263 39.265 39.000 0.003 0.000 1.829 6 F HN 0.247 nan 8.300 nan 0.000 0.557 7 C N 1.550 120.913 119.300 0.105 0.000 2.345 7 C HA 0.629 5.089 4.460 0.000 0.000 0.323 7 C C -0.078 174.784 174.990 -0.213 0.000 1.276 7 C CA -1.074 57.815 59.018 -0.216 0.000 1.543 7 C CB -0.359 27.229 27.740 -0.254 0.000 2.211 7 C HN 0.777 nan 8.230 nan 0.000 0.493 8 R N 4.183 124.503 120.500 -0.300 0.000 2.543 8 R HA 0.547 4.887 4.340 0.000 0.000 0.277 8 R C 0.216 176.362 176.300 -0.257 0.000 1.074 8 R CA 0.267 56.249 56.100 -0.197 0.000 1.076 8 R CB 0.348 30.577 30.300 -0.118 0.000 0.993 8 R HN 0.782 nan 8.270 nan 0.000 0.459 9 D N 0.124 120.447 120.400 -0.128 0.000 2.724 9 D HA -0.201 4.439 4.640 0.000 0.000 0.239 9 D C 0.962 177.224 176.300 -0.064 0.000 0.968 9 D CA 1.911 55.862 54.000 -0.082 0.000 1.859 9 D CB -1.559 39.196 40.800 -0.076 0.000 1.327 9 D HN 0.702 nan 8.370 nan 0.000 0.636 10 c N 0.760 119.307 118.600 -0.088 0.000 2.912 10 c HA 0.477 5.047 4.570 0.000 0.000 0.274 10 c C 0.953 175.013 174.090 -0.049 0.000 1.248 10 c CA 0.062 56.364 56.329 -0.045 0.000 1.694 10 c CB -1.079 41.423 42.510 -0.013 0.000 2.024 10 c HN 0.543 nan 8.230 nan 0.000 0.605 11 N N 3.009 121.668 118.700 -0.069 0.000 2.780 11 N HA -0.226 4.514 4.740 0.000 0.000 0.296 11 N C -0.731 174.727 175.510 -0.087 0.000 1.074 11 N CA 0.803 53.806 53.050 -0.079 0.000 0.806 11 N CB -0.932 37.490 38.487 -0.109 0.000 0.966 11 N HN 0.835 nan 8.380 nan 0.000 0.585 12 N N 1.624 120.310 118.700 -0.023 0.000 2.610 12 N HA 0.283 5.024 4.740 0.000 0.000 0.264 12 N C -0.838 174.728 175.510 0.095 0.000 1.348 12 N CA -0.649 52.401 53.050 0.001 0.000 0.819 12 N CB 0.951 39.459 38.487 0.035 0.000 1.521 12 N HN 0.172 nan 8.380 nan 0.000 0.497 13 M N 2.602 122.235 119.600 0.055 0.000 2.268 13 M HA 0.114 4.594 4.480 0.000 0.000 0.349 13 M C -0.677 175.467 176.300 -0.260 0.000 1.485 13 M CA -0.148 55.133 55.300 -0.032 0.000 1.094 13 M CB -0.532 31.923 32.600 -0.241 0.000 1.843 13 M HN 0.322 nan 8.290 nan 0.000 0.460 14 L N 3.957 125.099 121.223 -0.135 0.000 2.309 14 L HA 0.562 4.902 4.340 0.000 0.000 0.282 14 L C -0.659 176.118 176.870 -0.156 0.000 1.036 14 L CA -0.651 54.161 54.840 -0.046 0.000 0.806 14 L CB 0.063 42.247 42.059 0.207 0.000 1.220 14 L HN 0.440 nan 8.230 nan 0.000 0.429 15 Y N 1.542 121.900 120.300 0.096 0.000 2.771 15 Y HA 0.782 5.332 4.550 0.000 0.000 0.389 15 Y C -2.042 173.753 175.900 -0.174 0.000 1.289 15 Y CA -1.380 56.704 58.100 -0.027 0.000 1.485 15 Y CB 0.173 38.609 38.460 -0.039 0.000 1.596 15 Y HN 0.499 nan 8.280 nan 0.000 0.721 16 P HA 0.497 nan 4.420 nan 0.000 0.304 16 P C -1.650 175.583 177.300 -0.111 0.000 1.330 16 P CA -0.975 61.960 63.100 -0.275 0.000 1.137 16 P CB 3.291 34.736 31.700 -0.426 0.000 1.658 17 R N -0.014 120.416 120.500 -0.116 0.000 2.687 17 R HA 0.265 4.605 4.340 0.000 0.000 0.265 17 R C -1.327 174.939 176.300 -0.055 0.000 1.048 17 R CA -0.481 55.581 56.100 -0.064 0.000 0.884 17 R CB 1.957 32.241 30.300 -0.028 0.000 1.258 17 R HN 0.582 nan 8.270 nan 0.000 0.469 18 E N 1.785 121.959 120.200 -0.042 0.000 2.227 18 E HA 0.040 4.390 4.350 0.000 0.000 0.282 18 E C -1.028 175.563 176.600 -0.016 0.000 1.015 18 E CA -0.455 55.927 56.400 -0.030 0.000 0.823 18 E CB 1.039 30.722 29.700 -0.029 0.000 1.081 18 E HN 0.347 nan 8.360 nan 0.000 0.396 19 D N 4.957 125.352 120.400 -0.007 0.000 2.348 19 D HA -0.019 4.621 4.640 0.000 0.000 0.259 19 D C 0.715 177.013 176.300 -0.004 0.000 1.296 19 D CA 0.029 54.027 54.000 -0.002 0.000 0.931 19 D CB 0.606 41.408 40.800 0.004 0.000 1.067 19 D HN 0.316 nan 8.370 nan 0.000 0.503 20 K N 3.365 123.762 120.400 -0.006 0.000 1.969 20 K HA -0.193 4.127 4.320 0.000 0.000 0.223 20 K C 1.675 178.272 176.600 -0.004 0.000 1.048 20 K CA 1.425 57.709 56.287 -0.006 0.000 0.983 20 K CB -0.299 32.197 32.500 -0.007 0.000 0.738 20 K HN 0.559 nan 8.250 nan 0.000 0.446 21 E N 0.592 120.790 120.200 -0.003 0.000 2.118 21 E HA -0.139 4.211 4.350 0.000 0.000 0.195 21 E C 1.321 177.921 176.600 -0.000 0.000 0.992 21 E CA 0.852 57.251 56.400 -0.002 0.000 0.804 21 E CB -0.034 29.665 29.700 -0.002 0.000 0.741 21 E HN 0.238 nan 8.360 nan 0.000 0.458 22 N N 0.628 119.328 118.700 0.001 0.000 2.238 22 N HA 0.031 4.771 4.740 0.000 0.000 0.222 22 N C -0.750 174.762 175.510 0.005 0.000 1.133 22 N CA 0.002 53.053 53.050 0.003 0.000 0.854 22 N CB 0.445 38.933 38.487 0.003 0.000 1.041 22 N HN 0.002 nan 8.380 nan 0.000 0.510 23 N N 1.683 120.385 118.700 0.004 0.000 2.669 23 N HA -0.230 4.510 4.740 0.000 0.000 0.266 23 N C -0.557 174.959 175.510 0.010 0.000 1.024 23 N CA 0.899 53.952 53.050 0.005 0.000 0.766 23 N CB -0.751 37.739 38.487 0.005 0.000 0.898 23 N HN 0.605 nan 8.380 nan 0.000 0.548 24 R N -2.121 118.386 120.500 0.012 0.000 2.733 24 R HA 0.634 4.974 4.340 0.000 0.000 0.272 24 R C -1.466 174.848 176.300 0.024 0.000 1.029 24 R CA -1.157 54.956 56.100 0.022 0.000 0.888 24 R CB 0.769 31.084 30.300 0.026 0.000 1.251 24 R HN -0.011 nan 8.270 nan 0.000 0.464 25 L N 1.427 122.677 121.223 0.045 0.000 2.312 25 L HA 0.519 4.859 4.340 0.000 0.000 0.281 25 L C -1.183 175.740 176.870 0.088 0.000 1.070 25 L CA -0.628 54.238 54.840 0.043 0.000 0.805 25 L CB 1.284 43.377 42.059 0.056 0.000 1.174 25 L HN 0.622 nan 8.230 nan 0.000 0.434 26 L N 5.939 127.191 121.223 0.049 0.000 2.427 26 L HA 0.365 4.705 4.340 0.000 0.000 0.264 26 L C -0.900 176.031 176.870 0.102 0.000 0.989 26 L CA -0.482 54.419 54.840 0.102 0.000 0.865 26 L CB 1.019 43.108 42.059 0.050 0.000 1.209 26 L HN 0.420 nan 8.230 nan 0.000 0.430 27 F N 2.282 122.258 119.950 0.044 0.000 2.518 27 F HA 0.224 4.751 4.527 0.000 0.000 0.359 27 F C 0.668 176.529 175.800 0.101 0.000 1.118 27 F CA 0.064 58.107 58.000 0.072 0.000 1.287 27 F CB 0.727 39.769 39.000 0.071 0.000 1.132 27 F HN 0.455 nan 8.300 nan 0.000 0.587 28 E N 1.183 121.561 120.200 0.298 0.000 2.311 28 E HA 0.388 4.738 4.350 0.000 0.000 0.281 28 E C -1.377 175.409 176.600 0.311 0.000 0.905 28 E CA -1.039 55.526 56.400 0.274 0.000 0.778 28 E CB 0.553 30.355 29.700 0.171 0.000 1.240 28 E HN 0.641 nan 8.360 nan 0.000 0.410 29 c N 4.546 123.334 118.600 0.313 0.000 2.527 29 c HA 0.565 5.135 4.570 0.000 0.000 0.396 29 c C 0.887 175.116 174.090 0.232 0.000 1.289 29 c CA -0.518 55.973 56.329 0.271 0.000 2.047 29 c CB 0.119 42.742 42.510 0.188 0.000 2.568 29 c HN 0.932 nan 8.230 nan 0.000 0.573 30 R N 3.676 124.318 120.500 0.237 0.000 2.831 30 R HA 0.186 4.526 4.340 0.000 0.000 0.337 30 R C 0.389 176.755 176.300 0.109 0.000 1.200 30 R CA -0.081 56.104 56.100 0.141 0.000 1.088 30 R CB -0.860 29.485 30.300 0.075 0.000 1.397 30 R HN 0.805 nan 8.270 nan 0.000 0.581 31 T N 0.021 114.640 114.554 0.109 0.000 2.953 31 T HA 0.010 4.360 4.350 0.000 0.000 0.247 31 T C 1.441 176.181 174.700 0.066 0.000 1.029 31 T CA 1.076 63.219 62.100 0.072 0.000 1.144 31 T CB -0.030 68.872 68.868 0.055 0.000 0.870 31 T HN 0.665 nan 8.240 nan 0.000 0.446 32 C N 0.167 119.518 119.300 0.085 0.000 3.002 32 C HA 0.730 5.190 4.460 0.000 0.000 0.298 32 C C 1.637 176.692 174.990 0.109 0.000 3.043 32 C CA -0.443 58.629 59.018 0.090 0.000 1.888 32 C CB 0.702 28.503 27.740 0.102 0.000 3.007 32 C HN 0.219 nan 8.230 nan 0.000 0.425 33 S N -1.327 114.446 115.700 0.122 0.000 2.603 33 S HA 0.190 4.660 4.470 0.000 0.000 0.232 33 S C -0.053 174.635 174.600 0.146 0.000 1.016 33 S CA -0.264 58.003 58.200 0.112 0.000 0.976 33 S CB -0.592 62.650 63.200 0.070 0.000 0.921 33 S HN 0.677 nan 8.310 nan 0.000 0.516 34 Y N 2.917 123.251 120.300 0.057 0.000 3.073 34 Y HA 0.069 4.619 4.550 0.000 0.000 0.344 34 Y C -0.420 175.524 175.900 0.074 0.000 1.277 34 Y CA 0.662 58.798 58.100 0.060 0.000 1.534 34 Y CB 0.342 38.840 38.460 0.063 0.000 1.273 34 Y HN -0.007 nan 8.280 nan 0.000 0.633 35 V N 5.770 125.374 119.914 -0.516 0.000 2.817 35 V HA 0.292 4.412 4.120 0.000 0.000 0.303 35 V C -0.893 174.906 176.094 -0.491 0.000 1.151 35 V CA -0.949 61.182 62.300 -0.281 0.000 0.929 35 V CB 1.803 33.563 31.823 -0.106 0.000 1.030 35 V HN 0.789 nan 8.190 nan 0.000 0.427 36 E N 2.972 123.082 120.200 -0.150 0.000 2.299 36 E HA 0.659 5.009 4.350 0.000 0.000 0.260 36 E C -0.469 176.158 176.600 0.045 0.000 0.944 36 E CA -0.965 55.388 56.400 -0.079 0.000 0.815 36 E CB 2.176 31.893 29.700 0.029 0.000 1.252 36 E HN 0.744 nan 8.360 nan 0.000 0.418 37 E N 0.714 120.930 120.200 0.028 0.000 3.136 37 E HA 0.365 4.715 4.350 0.000 0.000 0.271 37 E C -0.183 176.490 176.600 0.122 0.000 1.454 37 E CA -0.839 55.604 56.400 0.071 0.000 1.194 37 E CB 0.124 29.844 29.700 0.032 0.000 1.175 37 E HN 0.548 nan 8.360 nan 0.000 0.726 38 A N -0.064 122.835 122.820 0.131 0.000 2.425 38 A HA 0.352 4.672 4.320 0.000 0.000 0.249 38 A C 0.992 178.587 177.584 0.020 0.000 1.084 38 A CA 0.204 52.347 52.037 0.176 0.000 0.781 38 A CB 0.468 19.566 19.000 0.163 0.000 1.019 38 A HN 0.685 nan 8.150 nan 0.000 0.490 39 G N 1.001 109.756 108.800 -0.074 0.000 2.456 39 G HA2 0.277 4.237 3.960 0.000 0.000 0.213 39 G HA3 0.277 4.237 3.960 0.000 0.000 0.213 39 G C 0.669 175.564 174.900 -0.007 0.000 1.215 39 G CA 1.296 46.326 45.100 -0.117 0.000 0.805 39 G HN 1.222 nan 8.290 nan 0.000 0.537 40 S N -0.840 114.897 115.700 0.062 0.000 2.794 40 S HA 0.542 5.012 4.470 0.000 0.000 0.299 40 S C -2.482 172.200 174.600 0.137 0.000 1.179 40 S CA -0.922 57.326 58.200 0.080 0.000 0.838 40 S CB 1.424 64.657 63.200 0.055 0.000 1.206 40 S HN -0.026 nan 8.310 nan 0.000 0.523 41 P HA 0.160 nan 4.420 nan 0.000 0.229 41 P C 0.279 177.651 177.300 0.120 0.000 1.160 41 P CA 0.053 63.218 63.100 0.108 0.000 0.777 41 P CB -0.120 31.623 31.700 0.072 0.000 0.814 42 L N 0.647 121.941 121.223 0.119 0.000 2.774 42 L HA -0.038 4.302 4.340 0.000 0.000 0.279 42 L C 1.012 177.987 176.870 0.175 0.000 1.137 42 L CA 0.683 55.599 54.840 0.126 0.000 1.021 42 L CB -0.339 41.779 42.059 0.098 0.000 1.366 42 L HN -0.214 nan 8.230 nan 0.000 0.471 43 V N 5.549 125.564 119.914 0.169 0.000 3.174 43 V HA 0.074 4.194 4.120 0.000 0.000 0.254 43 V C 0.026 176.265 176.094 0.242 0.000 1.120 43 V CA 0.411 62.818 62.300 0.179 0.000 1.114 43 V CB -0.859 31.010 31.823 0.078 0.000 0.756 43 V HN 0.780 nan 8.190 nan 0.000 0.467 44 Y N -0.106 120.240 120.300 0.077 0.000 2.480 44 Y HA 0.628 5.178 4.550 0.000 0.000 0.329 44 Y C -0.627 175.316 175.900 0.071 0.000 1.127 44 Y CA -1.123 57.018 58.100 0.068 0.000 1.037 44 Y CB 1.265 39.751 38.460 0.043 0.000 1.320 44 Y HN -0.032 nan 8.280 nan 0.000 0.446 45 R N 3.620 123.860 120.500 -0.434 0.000 2.725 45 R HA 0.307 4.647 4.340 0.000 0.000 0.277 45 R C -0.906 175.145 176.300 -0.416 0.000 0.987 45 R CA -0.436 55.534 56.100 -0.217 0.000 0.901 45 R CB 1.455 31.709 30.300 -0.076 0.000 1.207 45 R HN 0.915 nan 8.270 nan 0.000 0.463 46 H N 1.889 120.886 119.070 -0.122 0.000 2.338 46 H HA 0.242 4.798 4.556 0.000 0.000 0.291 46 H C -0.661 174.658 175.328 -0.015 0.000 0.989 46 H CA 0.942 56.967 56.048 -0.039 0.000 1.281 46 H CB 0.735 30.590 29.762 0.154 0.000 1.484 46 H HN 0.750 nan 8.280 nan 0.000 0.576 47 E N 0.684 121.012 120.200 0.214 0.000 3.179 47 E HA -0.177 4.173 4.350 0.000 0.000 0.148 47 E C 0.689 177.359 176.600 0.115 0.000 1.916 47 E CA 0.301 56.770 56.400 0.114 0.000 0.709 47 E CB -0.770 28.974 29.700 0.074 0.000 1.081 47 E HN 0.375 nan 8.360 nan 0.000 0.351 48 L N 2.017 123.236 121.223 -0.007 0.000 2.095 48 L HA 0.090 4.430 4.340 0.000 0.000 0.204 48 L C 1.274 178.149 176.870 0.008 0.000 1.080 48 L CA 1.002 55.815 54.840 -0.044 0.000 0.759 48 L CB 0.070 42.033 42.059 -0.159 0.000 0.914 48 L HN 0.394 nan 8.230 nan 0.000 0.439 49 I N -0.351 120.223 120.570 0.007 0.000 2.353 49 I HA 0.232 4.402 4.170 0.000 0.000 0.293 49 I C -0.315 175.820 176.117 0.030 0.000 0.992 49 I CA -0.131 61.180 61.300 0.020 0.000 1.268 49 I CB 1.391 39.400 38.000 0.015 0.000 1.387 49 I HN 0.034 nan 8.210 nan 0.000 0.478 50 T N 2.493 117.068 114.554 0.035 0.000 2.887 50 T HA 0.384 4.734 4.350 0.000 0.000 0.292 50 T C 0.192 174.913 174.700 0.035 0.000 1.087 50 T CA -0.747 61.374 62.100 0.035 0.000 1.009 50 T CB 1.939 70.827 68.868 0.035 0.000 1.203 50 T HN 0.386 nan 8.240 nan 0.000 0.518 51 N N -0.311 118.405 118.700 0.026 0.000 2.210 51 N HA 0.221 4.961 4.740 0.000 0.000 0.203 51 N C 0.023 175.530 175.510 -0.005 0.000 1.175 51 N CA -0.276 52.787 53.050 0.022 0.000 0.894 51 N CB 0.294 38.797 38.487 0.026 0.000 1.041 51 N HN 0.681 nan 8.380 nan 0.000 0.506 52 I N 0.699 121.265 120.570 -0.007 0.000 2.494 52 I HA 0.315 4.485 4.170 0.000 0.000 0.289 52 I C 1.034 177.136 176.117 -0.025 0.000 1.106 52 I CA 0.806 62.093 61.300 -0.023 0.000 1.369 52 I CB -0.285 37.703 38.000 -0.021 0.000 1.410 52 I HN 0.348 nan 8.210 nan 0.000 0.523 53 G N 4.330 113.104 108.800 -0.043 0.000 2.205 53 G HA2 -0.201 3.759 3.960 0.000 0.000 0.180 53 G HA3 -0.201 3.759 3.960 0.000 0.000 0.180 53 G C 0.692 175.561 174.900 -0.052 0.000 1.004 53 G CA 0.220 45.295 45.100 -0.042 0.000 0.670 53 G HN 0.587 nan 8.290 nan 0.000 0.496 54 E N 0.318 120.464 120.200 -0.089 0.000 1.996 54 E HA -0.018 4.332 4.350 0.000 0.000 0.197 54 E C 0.778 177.232 176.600 -0.244 0.000 1.002 54 E CA 1.251 57.552 56.400 -0.165 0.000 0.840 54 E CB -0.175 29.346 29.700 -0.298 0.000 0.786 54 E HN 0.270 nan 8.360 nan 0.000 0.469 55 T N 1.099 115.428 114.554 -0.375 0.000 2.765 55 T HA 0.273 4.624 4.350 0.000 0.000 0.284 55 T C -0.635 174.004 174.700 -0.102 0.000 0.946 55 T CA -0.048 61.939 62.100 -0.188 0.000 1.185 55 T CB 0.315 69.069 68.868 -0.190 0.000 0.887 55 T HN 0.234 nan 8.240 nan 0.000 0.532 56 A N 3.120 125.885 122.820 -0.092 0.000 2.402 56 A HA 0.703 5.023 4.320 0.000 0.000 0.291 56 A C 0.799 178.283 177.584 -0.167 0.000 1.051 56 A CA -0.229 51.737 52.037 -0.118 0.000 0.716 56 A CB 0.942 19.878 19.000 -0.108 0.000 1.223 56 A HN 1.294 nan 8.150 nan 0.000 0.425 57 G N 1.249 109.979 108.800 -0.118 0.000 2.298 57 G HA2 -0.055 3.905 3.960 0.000 0.000 0.287 57 G HA3 -0.055 3.905 3.960 0.000 0.000 0.287 57 G C 0.046 174.877 174.900 -0.115 0.000 1.075 57 G CA 0.120 45.150 45.100 -0.117 0.000 0.960 57 G HN 1.520 nan 8.290 nan 0.000 0.502 58 V N 0.851 120.726 119.914 -0.065 0.000 2.364 58 V HA 0.298 4.418 4.120 0.000 0.000 0.252 58 V C 0.995 177.081 176.094 -0.014 0.000 1.075 58 V CA -0.214 62.075 62.300 -0.019 0.000 1.033 58 V CB 0.825 32.665 31.823 0.029 0.000 1.116 58 V HN 0.370 nan 8.190 nan 0.000 0.488 59 V N 4.401 124.302 119.914 -0.022 0.000 2.713 59 V HA 0.206 4.326 4.120 0.000 0.000 0.307 59 V C 1.085 177.181 176.094 0.004 0.000 1.052 59 V CA -0.502 61.789 62.300 -0.015 0.000 0.967 59 V CB 1.808 33.614 31.823 -0.029 0.000 1.019 59 V HN 0.765 nan 8.190 nan 0.000 0.459 60 Q N 1.175 120.980 119.800 0.009 0.000 2.364 60 Q HA -0.134 4.206 4.340 0.000 0.000 0.207 60 Q C 1.318 177.327 176.000 0.015 0.000 0.970 60 Q CA 1.588 57.403 55.803 0.019 0.000 0.888 60 Q CB 0.018 28.767 28.738 0.018 0.000 0.951 60 Q HN 0.800 nan 8.270 nan 0.000 0.469 61 D N -0.342 120.060 120.400 0.004 0.000 2.347 61 D HA -0.054 4.586 4.640 0.000 0.000 0.213 61 D C 1.414 177.712 176.300 -0.004 0.000 0.985 61 D CA 0.270 54.269 54.000 -0.001 0.000 0.879 61 D CB 0.137 40.930 40.800 -0.010 0.000 0.919 61 D HN 0.369 nan 8.370 nan 0.000 0.526 62 I N 1.473 122.041 120.570 -0.004 0.000 2.530 62 I HA -0.180 3.990 4.170 0.000 0.000 0.257 62 I C 2.255 178.378 176.117 0.010 0.000 1.179 62 I CA 0.765 62.060 61.300 -0.008 0.000 1.440 62 I CB 0.040 38.036 38.000 -0.007 0.000 1.087 62 I HN -0.047 nan 8.210 nan 0.000 0.440 63 G N -0.069 108.746 108.800 0.025 0.000 2.442 63 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 63 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 63 G C 1.688 176.597 174.900 0.015 0.000 1.141 63 G CA 1.044 46.163 45.100 0.031 0.000 0.763 63 G HN 0.550 nan 8.290 nan 0.000 0.554 64 S N -0.075 115.628 115.700 0.005 0.000 2.425 64 S HA 0.015 4.485 4.470 0.000 0.000 0.225 64 S C 0.982 175.574 174.600 -0.013 0.000 1.024 64 S CA 0.215 58.414 58.200 -0.002 0.000 0.951 64 S CB -0.087 63.111 63.200 -0.002 0.000 0.796 64 S HN 0.300 nan 8.310 nan 0.000 0.498 65 D N 4.143 124.530 120.400 -0.021 0.000 2.536 65 D HA 0.033 4.673 4.640 0.000 0.000 0.260 65 D C -1.754 174.524 176.300 -0.036 0.000 1.270 65 D CA -0.859 53.121 54.000 -0.034 0.000 0.934 65 D CB 1.018 41.788 40.800 -0.050 0.000 1.129 65 D HN 0.142 nan 8.370 nan 0.000 0.533 66 P HA -0.051 nan 4.420 nan 0.000 0.229 66 P C 1.174 178.447 177.300 -0.045 0.000 1.160 66 P CA 0.772 63.852 63.100 -0.032 0.000 0.777 66 P CB 0.117 31.802 31.700 -0.025 0.000 0.814 67 T N -3.746 110.776 114.554 -0.052 0.000 3.088 67 T HA 0.103 4.453 4.350 0.000 0.000 0.259 67 T C 0.662 175.308 174.700 -0.091 0.000 1.122 67 T CA 0.139 62.202 62.100 -0.062 0.000 1.095 67 T CB -0.739 68.096 68.868 -0.054 0.000 0.930 67 T HN -0.046 nan 8.240 nan 0.000 0.508 68 L N 2.840 124.002 121.223 -0.101 0.000 2.371 68 L HA 0.419 4.759 4.340 0.000 0.000 0.272 68 L C -1.803 174.930 176.870 -0.228 0.000 1.124 68 L CA -2.473 52.274 54.840 -0.157 0.000 0.816 68 L CB 0.458 42.459 42.059 -0.097 0.000 1.129 68 L HN 0.027 nan 8.230 nan 0.000 0.448 69 P HA 0.227 nan 4.420 nan 0.000 0.274 69 P C -1.099 175.983 177.300 -0.363 0.000 1.260 69 P CA -0.473 62.328 63.100 -0.498 0.000 0.793 69 P CB 0.678 31.756 31.700 -1.035 0.000 1.048 70 R N -0.205 120.222 120.500 -0.122 0.000 2.538 70 R HA 0.421 4.761 4.340 0.000 0.000 0.292 70 R C 0.054 176.495 176.300 0.235 0.000 1.008 70 R CA -0.394 55.752 56.100 0.076 0.000 0.896 70 R CB 1.712 32.052 30.300 0.066 0.000 1.187 70 R HN 0.603 nan 8.270 nan 0.000 0.440 71 S N 0.072 116.015 115.700 0.405 0.000 2.758 71 S HA 0.212 4.682 4.470 0.000 0.000 0.292 71 S C 0.448 175.195 174.600 0.245 0.000 1.131 71 S CA -0.666 57.775 58.200 0.403 0.000 0.997 71 S CB 1.239 64.770 63.200 0.553 0.000 1.111 71 S HN 0.691 nan 8.310 nan 0.000 0.552 72 D N -0.813 119.692 120.400 0.174 0.000 2.342 72 D HA 0.064 4.704 4.640 0.000 0.000 0.221 72 D C 0.114 176.455 176.300 0.069 0.000 1.101 72 D CA -0.301 53.762 54.000 0.105 0.000 0.837 72 D CB -0.161 40.682 40.800 0.073 0.000 0.938 72 D HN 0.313 nan 8.370 nan 0.000 0.508 73 R N 1.131 121.679 120.500 0.079 0.000 2.390 73 R HA 0.211 4.551 4.340 0.000 0.000 0.291 73 R C 0.323 176.619 176.300 -0.007 0.000 1.070 73 R CA -0.324 55.773 56.100 -0.005 0.000 1.014 73 R CB 1.252 31.491 30.300 -0.101 0.000 1.007 73 R HN 0.232 nan 8.270 nan 0.000 0.466 74 E N 1.481 121.624 120.200 -0.094 0.000 2.404 74 E HA 0.034 4.384 4.350 0.000 0.000 0.261 74 E C -0.092 176.218 176.600 -0.483 0.000 1.074 74 E CA -0.120 56.183 56.400 -0.162 0.000 0.917 74 E CB 0.716 30.355 29.700 -0.101 0.000 0.965 74 E HN 0.580 nan 8.360 nan 0.000 0.433 75 C N 1.422 120.391 119.300 -0.552 0.000 2.330 75 C HA 0.347 4.807 4.460 0.000 0.000 0.344 75 C C -1.523 173.054 174.990 -0.687 0.000 1.273 75 C CA -2.064 56.333 59.018 -1.034 0.000 1.879 75 C CB 0.601 27.975 27.740 -0.611 0.000 2.376 75 C HN 0.539 nan 8.230 nan 0.000 0.534 76 P HA -0.181 nan 4.420 nan 0.000 0.219 76 P C 1.398 178.405 177.300 -0.488 0.000 1.145 76 P CA 1.589 64.409 63.100 -0.467 0.000 0.813 76 P CB 0.112 31.690 31.700 -0.204 0.000 0.771 77 K N -1.506 118.651 120.400 -0.405 0.000 2.167 77 K HA 0.034 4.354 4.320 0.000 0.000 0.214 77 K C 1.953 178.425 176.600 -0.213 0.000 1.024 77 K CA 0.738 56.830 56.287 -0.325 0.000 0.951 77 K CB -0.597 31.651 32.500 -0.419 0.000 0.907 77 K HN 0.011 nan 8.250 nan 0.000 0.459 78 c N 0.734 119.255 118.600 -0.132 0.000 2.422 78 c HA -0.049 4.521 4.570 0.000 0.000 0.279 78 c C 1.007 175.118 174.090 0.034 0.000 1.305 78 c CA 0.696 57.008 56.329 -0.028 0.000 1.757 78 c CB -1.192 41.325 42.510 0.011 0.000 1.962 78 c HN 0.661 nan 8.230 nan 0.000 0.499 79 H N -0.588 118.441 119.070 -0.068 0.000 3.612 79 H HA -0.184 4.372 4.556 0.000 0.000 0.212 79 H C 0.850 176.152 175.328 -0.043 0.000 1.041 79 H CA 1.290 57.296 56.048 -0.071 0.000 1.205 79 H CB -1.680 28.047 29.762 -0.059 0.000 1.159 79 H HN 0.644 nan 8.280 nan 0.000 0.323 80 S N 0.615 116.350 115.700 0.058 0.000 2.528 80 S HA 0.290 4.760 4.470 0.000 0.000 0.277 80 S C 1.010 175.642 174.600 0.055 0.000 1.297 80 S CA -0.486 57.749 58.200 0.058 0.000 1.052 80 S CB 1.404 64.640 63.200 0.061 0.000 0.917 80 S HN 0.352 nan 8.310 nan 0.000 0.492 81 R N 1.465 122.003 120.500 0.064 0.000 2.535 81 R HA 0.093 4.433 4.340 0.000 0.000 0.233 81 R C -0.317 176.054 176.300 0.117 0.000 1.202 81 R CA 0.101 56.249 56.100 0.080 0.000 1.205 81 R CB -0.045 30.296 30.300 0.069 0.000 1.153 81 R HN 0.645 nan 8.270 nan 0.000 0.512 82 E N 1.589 121.862 120.200 0.121 0.000 2.115 82 E HA 0.118 4.468 4.350 0.000 0.000 0.282 82 E C -0.276 176.444 176.600 0.199 0.000 0.987 82 E CA -0.128 56.355 56.400 0.138 0.000 0.797 82 E CB 0.887 30.650 29.700 0.105 0.000 1.086 82 E HN 0.466 nan 8.360 nan 0.000 0.397 83 N N -0.072 118.766 118.700 0.230 0.000 3.574 83 N HA 0.679 5.419 4.740 0.000 0.000 0.340 83 N C -1.109 174.538 175.510 0.227 0.000 1.650 83 N CA -0.836 52.396 53.050 0.303 0.000 0.762 83 N CB 1.756 40.532 38.487 0.482 0.000 2.206 83 N HN 0.151 nan 8.380 nan 0.000 0.621 84 V N 0.096 120.154 119.914 0.240 0.000 3.002 84 V HA 0.492 4.612 4.120 0.000 0.000 0.259 84 V C -2.028 174.114 176.094 0.079 0.000 1.748 84 V CA -0.812 61.548 62.300 0.099 0.000 0.954 84 V CB 1.737 33.612 31.823 0.087 0.000 1.323 84 V HN 0.865 nan 8.190 nan 0.000 0.458 85 F N 3.799 123.685 119.950 -0.107 0.000 2.745 85 F HA 1.024 5.551 4.527 0.000 0.000 0.316 85 F C -1.461 174.272 175.800 -0.112 0.000 1.155 85 F CA -1.530 56.213 58.000 -0.428 0.000 0.937 85 F CB 1.817 40.216 39.000 -1.002 0.000 1.361 85 F HN 0.799 nan 8.300 nan 0.000 0.472 86 F N -1.477 118.526 119.950 0.088 0.000 2.728 86 F HA 0.436 4.963 4.527 0.000 0.000 0.315 86 F C -1.422 174.410 175.800 0.054 0.000 1.096 86 F CA -1.256 56.770 58.000 0.043 0.000 0.997 86 F CB 0.541 39.533 39.000 -0.014 0.000 1.252 86 F HN 0.801 nan 8.300 nan 0.000 0.458 87 Q N 0.792 120.704 119.800 0.187 0.000 2.471 87 Q HA 0.349 4.689 4.340 0.000 0.000 0.223 87 Q C 0.205 176.400 176.000 0.324 0.000 1.045 87 Q CA -0.481 55.377 55.803 0.092 0.000 0.956 87 Q CB 1.020 29.790 28.738 0.053 0.000 1.249 87 Q HN 0.806 nan 8.270 nan 0.000 0.549 88 S N 0.955 116.841 115.700 0.310 0.000 3.074 88 S HA -0.126 4.344 4.470 0.000 0.000 0.359 88 S C 0.933 175.712 174.600 0.300 0.000 1.207 88 S CA -0.086 58.401 58.200 0.479 0.000 1.061 88 S CB 0.242 63.663 63.200 0.368 0.000 0.769 88 S HN 0.482 nan 8.310 nan 0.000 0.512 89 Q N 2.834 122.802 119.800 0.280 0.000 2.500 89 Q HA -0.017 4.323 4.340 0.000 0.000 0.213 89 Q C 0.475 176.514 176.000 0.064 0.000 0.974 89 Q CA 0.757 56.632 55.803 0.119 0.000 0.918 89 Q CB -0.017 28.726 28.738 0.008 0.000 0.980 89 Q HN 0.747 nan 8.270 nan 0.000 0.505 90 Q N 1.153 121.003 119.800 0.083 0.000 2.262 90 Q HA 0.043 4.383 4.340 0.000 0.000 0.272 90 Q C -0.086 175.947 176.000 0.055 0.000 1.076 90 Q CA 0.242 56.079 55.803 0.057 0.000 0.905 90 Q CB 0.550 29.327 28.738 0.065 0.000 1.182 90 Q HN -0.038 nan 8.270 nan 0.000 0.390 91 R N 3.464 123.985 120.500 0.036 0.000 4.017 91 R HA 0.238 4.578 4.340 0.000 0.000 0.272 91 R C -0.142 176.175 176.300 0.028 0.000 1.516 91 R CA -0.073 56.046 56.100 0.031 0.000 1.519 91 R CB 0.115 30.426 30.300 0.019 0.000 1.422 91 R HN 0.424 nan 8.270 nan 0.000 0.719 92 R N 0.107 120.627 120.500 0.033 0.000 2.832 92 R HA 0.276 4.616 4.340 0.000 0.000 0.271 92 R C 0.565 176.882 176.300 0.028 0.000 0.996 92 R CA -0.607 55.511 56.100 0.030 0.000 0.977 92 R CB 1.490 31.810 30.300 0.033 0.000 1.168 92 R HN 0.029 nan 8.270 nan 0.000 0.482 93 K N 0.147 120.561 120.400 0.023 0.000 2.167 93 K HA -0.075 4.245 4.320 0.000 0.000 0.203 93 K C 0.708 177.319 176.600 0.019 0.000 1.052 93 K CA 1.440 57.739 56.287 0.020 0.000 0.956 93 K CB 0.201 32.711 32.500 0.016 0.000 0.735 93 K HN 0.550 nan 8.250 nan 0.000 0.451 94 D N 0.072 120.484 120.400 0.020 0.000 2.328 94 D HA -0.037 4.603 4.640 0.000 0.000 0.226 94 D C -0.092 176.221 176.300 0.021 0.000 1.066 94 D CA 0.123 54.133 54.000 0.018 0.000 0.861 94 D CB -0.309 40.501 40.800 0.016 0.000 0.912 94 D HN -0.120 nan 8.370 nan 0.000 0.521 95 T N 0.401 114.972 114.554 0.028 0.000 2.882 95 T HA 0.371 4.721 4.350 0.000 0.000 0.287 95 T C 0.509 175.224 174.700 0.025 0.000 1.014 95 T CA -0.689 61.433 62.100 0.037 0.000 1.049 95 T CB 1.253 70.155 68.868 0.056 0.000 1.001 95 T HN 0.226 nan 8.240 nan 0.000 0.525 96 S N 1.532 117.245 115.700 0.022 0.000 2.562 96 S HA 0.109 4.579 4.470 0.000 0.000 0.281 96 S C 0.837 175.419 174.600 -0.030 0.000 1.333 96 S CA -0.774 57.421 58.200 -0.008 0.000 1.052 96 S CB 0.119 63.306 63.200 -0.020 0.000 0.884 96 S HN 0.775 nan 8.310 nan 0.000 0.506 97 M N 2.804 122.376 119.600 -0.047 0.000 2.696 97 M HA 0.141 4.621 4.480 0.000 0.000 0.220 97 M C -0.571 175.651 176.300 -0.129 0.000 1.133 97 M CA 0.017 55.280 55.300 -0.062 0.000 1.016 97 M CB -0.507 32.065 32.600 -0.047 0.000 1.740 97 M HN 0.593 nan 8.290 nan 0.000 0.502 98 V N 2.005 121.803 119.914 -0.192 0.000 2.740 98 V HA 0.049 4.169 4.120 0.000 0.000 0.303 98 V C 0.274 176.040 176.094 -0.547 0.000 1.054 98 V CA -0.161 61.933 62.300 -0.343 0.000 1.106 98 V CB 0.646 32.228 31.823 -0.402 0.000 0.957 98 V HN 0.293 nan 8.190 nan 0.000 0.486 99 L N 5.022 125.906 121.223 -0.566 0.000 2.334 99 L HA 0.539 4.879 4.340 0.000 0.000 0.277 99 L C -0.637 175.659 176.870 -0.957 0.000 1.075 99 L CA -0.062 54.336 54.840 -0.736 0.000 0.804 99 L CB 0.686 42.251 42.059 -0.824 0.000 1.174 99 L HN 0.424 nan 8.230 nan 0.000 0.438 100 F N 1.782 121.276 119.950 -0.760 0.000 2.458 100 F HA 0.490 5.017 4.527 0.000 0.000 0.336 100 F C -0.349 174.840 175.800 -1.019 0.000 1.114 100 F CA -0.408 57.161 58.000 -0.718 0.000 0.987 100 F CB 1.335 39.952 39.000 -0.638 0.000 1.130 100 F HN 0.151 nan 8.300 nan 0.000 0.458 101 F N 2.615 122.171 119.950 -0.657 0.000 2.402 101 F HA 0.460 4.987 4.527 0.000 0.000 0.355 101 F C -0.322 175.145 175.800 -0.555 0.000 1.123 101 F CA -1.131 56.378 58.000 -0.818 0.000 1.021 101 F CB 1.381 39.288 39.000 -1.822 0.000 1.160 101 F HN 0.014 nan 8.300 nan 0.000 0.451 102 V N 3.952 123.853 119.914 -0.022 0.000 2.339 102 V HA 0.061 4.181 4.120 0.000 0.000 0.261 102 V C 0.631 176.855 176.094 0.217 0.000 1.058 102 V CA -0.970 61.404 62.300 0.125 0.000 0.897 102 V CB 0.504 32.441 31.823 0.190 0.000 1.052 102 V HN 0.998 nan 8.190 nan 0.000 0.480 103 C N 5.603 125.091 119.300 0.314 0.000 2.796 103 C HA 0.084 4.544 4.460 0.000 0.000 0.394 103 C C 1.755 176.870 174.990 0.209 0.000 1.276 103 C CA 0.176 59.392 59.018 0.330 0.000 2.038 103 C CB -0.267 27.667 27.740 0.323 0.000 2.709 103 C HN 0.915 nan 8.230 nan 0.000 0.709 104 L N 2.942 124.268 121.223 0.172 0.000 2.638 104 L HA 0.102 4.442 4.340 0.000 0.000 0.232 104 L C 2.210 179.139 176.870 0.099 0.000 1.099 104 L CA 0.417 55.330 54.840 0.122 0.000 0.883 104 L CB -0.066 42.056 42.059 0.105 0.000 1.136 104 L HN 0.848 nan 8.230 nan 0.000 0.492 105 S N -0.653 115.108 115.700 0.103 0.000 2.506 105 S HA -0.055 4.415 4.470 0.000 0.000 0.230 105 S C 1.532 176.179 174.600 0.079 0.000 1.066 105 S CA 0.417 58.664 58.200 0.079 0.000 0.940 105 S CB 0.151 63.391 63.200 0.068 0.000 0.818 105 S HN 0.571 nan 8.310 nan 0.000 0.518 106 c N 1.106 119.768 118.600 0.102 0.000 2.906 106 c HA 0.605 5.175 4.570 0.000 0.000 0.274 106 c C 1.340 175.515 174.090 0.141 0.000 1.257 106 c CA -0.527 55.864 56.329 0.104 0.000 1.695 106 c CB -0.980 41.583 42.510 0.088 0.000 1.958 106 c HN 0.406 nan 8.230 nan 0.000 0.619 107 S N 0.649 116.437 115.700 0.146 0.000 3.270 107 S HA -0.298 4.173 4.470 0.000 0.000 0.330 107 S C 0.204 174.918 174.600 0.190 0.000 1.222 107 S CA 1.160 59.447 58.200 0.145 0.000 0.971 107 S CB -1.906 61.353 63.200 0.100 0.000 1.007 107 S HN 1.012 nan 8.310 nan 0.000 0.614 108 H N 0.626 119.780 119.070 0.140 0.000 2.878 108 H HA 0.475 5.031 4.556 0.000 0.000 0.290 108 H C 0.002 175.489 175.328 0.266 0.000 1.065 108 H CA -0.086 56.059 56.048 0.161 0.000 1.477 108 H CB 0.035 29.869 29.762 0.119 0.000 1.484 108 H HN 0.315 nan 8.280 nan 0.000 0.504 109 I N 8.528 129.031 120.570 -0.113 0.000 2.329 109 I HA 0.101 4.271 4.170 0.000 0.000 0.295 109 I C -0.190 175.796 176.117 -0.219 0.000 1.109 109 I CA -0.028 61.201 61.300 -0.118 0.000 1.297 109 I CB -0.733 37.259 38.000 -0.013 0.000 1.433 109 I HN 0.466 nan 8.210 nan 0.000 0.509 110 F N 3.114 122.871 119.950 -0.321 0.000 2.518 110 F HA 0.904 5.431 4.527 0.000 0.000 0.338 110 F C 0.089 175.958 175.800 0.115 0.000 1.065 110 F CA -0.688 57.217 58.000 -0.159 0.000 1.012 110 F CB 0.805 39.682 39.000 -0.204 0.000 1.297 110 F HN 0.155 nan 8.300 nan 0.000 0.489 111 T N -0.541 114.121 114.554 0.180 0.000 2.930 111 T HA 0.301 4.651 4.350 0.000 0.000 0.290 111 T C 0.345 175.081 174.700 0.060 0.000 1.052 111 T CA -0.251 61.907 62.100 0.097 0.000 1.017 111 T CB 1.510 70.427 68.868 0.083 0.000 1.137 111 T HN 0.760 nan 8.240 nan 0.000 0.511 112 S N -0.511 115.213 115.700 0.041 0.000 2.605 112 S HA 0.097 4.567 4.470 0.000 0.000 0.217 112 S C 0.101 174.666 174.600 -0.057 0.000 0.958 112 S CA -0.287 57.926 58.200 0.023 0.000 0.919 112 S CB -0.192 63.060 63.200 0.087 0.000 0.780 112 S HN 0.608 nan 8.310 nan 0.000 0.507 113 D N 1.805 122.169 120.400 -0.059 0.000 2.347 113 D HA 0.257 4.897 4.640 0.000 0.000 0.235 113 D C 0.599 176.884 176.300 -0.024 0.000 1.149 113 D CA -0.004 53.963 54.000 -0.054 0.000 0.850 113 D CB 1.312 42.081 40.800 -0.050 0.000 1.061 113 D HN 0.339 nan 8.370 nan 0.000 0.487 114 Q N 2.134 121.917 119.800 -0.028 0.000 2.354 114 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 114 Q C 1.442 177.436 176.000 -0.010 0.000 0.933 114 Q CA 0.652 56.444 55.803 -0.018 0.000 0.901 114 Q CB 0.801 29.526 28.738 -0.023 0.000 1.007 114 Q HN 0.333 nan 8.270 nan 0.000 0.495 115 K N 0.313 120.706 120.400 -0.012 0.000 2.054 115 K HA 0.044 4.364 4.320 0.000 0.000 0.207 115 K C 0.101 176.704 176.600 0.006 0.000 1.031 115 K CA 0.296 56.581 56.287 -0.004 0.000 0.952 115 K CB 0.245 32.741 32.500 -0.007 0.000 0.775 115 K HN 0.112 nan 8.250 nan 0.000 0.447 116 N N 3.292 121.997 118.700 0.008 0.000 2.475 116 N HA -0.004 4.736 4.740 0.000 0.000 0.267 116 N C -0.845 174.687 175.510 0.037 0.000 1.169 116 N CA 0.283 53.347 53.050 0.024 0.000 0.947 116 N CB 0.655 39.161 38.487 0.033 0.000 1.061 116 N HN 0.164 nan 8.380 nan 0.000 0.466 117 K N 1.691 122.114 120.400 0.038 0.000 2.202 117 K HA 0.455 4.775 4.320 0.000 0.000 0.264 117 K C -0.172 176.466 176.600 0.062 0.000 1.010 117 K CA -0.424 55.891 56.287 0.047 0.000 0.940 117 K CB 1.378 33.901 32.500 0.037 0.000 0.983 117 K HN 0.358 nan 8.250 nan 0.000 0.475 118 R N 1.158 121.703 120.500 0.074 0.000 2.584 118 R HA 0.167 4.507 4.340 0.000 0.000 0.276 118 R C -0.211 176.135 176.300 0.076 0.000 1.046 118 R CA -0.660 55.492 56.100 0.086 0.000 0.906 118 R CB 2.185 32.563 30.300 0.130 0.000 1.215 118 R HN 0.785 nan 8.270 nan 0.000 0.449 119 T N 0.935 115.524 114.554 0.058 0.000 2.953 119 T HA 0.050 4.400 4.350 0.000 0.000 0.247 119 T C -0.004 174.722 174.700 0.043 0.000 1.029 119 T CA 0.472 62.601 62.100 0.048 0.000 1.144 119 T CB 0.198 69.085 68.868 0.032 0.000 0.870 119 T HN 0.439 nan 8.240 nan 0.000 0.446 120 Q N 0.000 119.814 119.800 0.023 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 120 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481