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 2e2j_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 0.000 174.742 174.700 0.069 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.942 68.868 0.124 0.000 0.612 3 T N 3.175 117.754 114.554 0.043 0.000 2.626 3 T HA -0.087 4.263 4.350 -0.000 0.000 0.494 3 T C -0.650 174.010 174.700 -0.068 0.000 0.803 3 T CA 0.863 62.921 62.100 -0.070 0.000 2.618 3 T CB -1.641 67.193 68.868 -0.057 0.000 1.693 3 T HN 0.597 nan 8.240 nan 0.000 0.539 4 F N -0.112 119.707 119.950 -0.219 0.000 2.557 4 F HA 0.936 5.463 4.527 -0.000 0.000 0.336 4 F C 0.041 175.541 175.800 -0.499 0.000 1.058 4 F CA -1.921 55.851 58.000 -0.381 0.000 0.988 4 F CB 1.229 39.971 39.000 -0.430 0.000 1.275 4 F HN 0.297 nan 8.300 nan 0.000 0.488 5 R N 0.473 120.694 120.500 -0.465 0.000 2.828 5 R HA 0.674 5.014 4.340 -0.000 0.000 0.264 5 R C -2.020 173.928 176.300 -0.586 0.000 1.022 5 R CA -0.687 55.132 56.100 -0.469 0.000 1.021 5 R CB 1.318 31.445 30.300 -0.288 0.000 1.163 5 R HN 0.688 nan 8.270 nan 0.000 0.494 6 F N 0.960 120.813 119.950 -0.162 0.000 2.495 6 F HA 0.334 4.861 4.527 -0.000 0.000 0.327 6 F C 0.129 175.787 175.800 -0.237 0.000 1.103 6 F CA -0.869 57.038 58.000 -0.155 0.000 0.949 6 F CB 1.578 40.500 39.000 -0.131 0.000 1.142 6 F HN 0.467 nan 8.300 nan 0.000 0.457 7 C N 5.292 124.519 119.300 -0.123 0.000 2.648 7 C HA 0.367 4.827 4.460 -0.000 0.000 0.406 7 C C 0.681 175.481 174.990 -0.317 0.000 1.406 7 C CA -0.962 57.757 59.018 -0.499 0.000 1.610 7 C CB -1.289 26.213 27.740 -0.397 0.000 2.451 7 C HN 0.925 nan 8.230 nan 0.000 0.608 8 R N 4.658 124.941 120.500 -0.363 0.000 2.615 8 R HA 0.562 4.902 4.340 -0.000 0.000 0.270 8 R C 0.506 176.749 176.300 -0.095 0.000 1.081 8 R CA -0.097 55.920 56.100 -0.138 0.000 1.154 8 R CB 0.351 30.630 30.300 -0.036 0.000 1.063 8 R HN 0.775 nan 8.270 nan 0.000 0.519 9 D N -0.751 119.637 120.400 -0.020 0.000 1.943 9 D HA -0.148 4.492 4.640 -0.000 0.000 0.224 9 D C 0.531 176.835 176.300 0.007 0.000 1.186 9 D CA 1.576 55.589 54.000 0.021 0.000 1.453 9 D CB -1.301 39.549 40.800 0.083 0.000 1.424 9 D HN 0.657 nan 8.370 nan 0.000 0.666 10 C N 0.295 119.586 119.300 -0.015 0.000 3.449 10 C HA 0.377 4.837 4.460 -0.000 0.000 0.404 10 C C 0.725 175.698 174.990 -0.028 0.000 1.383 10 C CA -0.027 58.986 59.018 -0.008 0.000 1.936 10 C CB -0.626 27.122 27.740 0.013 0.000 2.738 10 C HN 0.529 nan 8.230 nan 0.000 0.663 11 N N 2.449 121.119 118.700 -0.050 0.000 2.473 11 N HA -0.183 4.557 4.740 -0.000 0.000 0.298 11 N C -0.943 174.548 175.510 -0.032 0.000 1.390 11 N CA 0.695 53.701 53.050 -0.074 0.000 0.659 11 N CB -0.435 37.969 38.487 -0.138 0.000 0.968 11 N HN 0.756 nan 8.380 nan 0.000 0.508 12 N N 1.952 120.692 118.700 0.067 0.000 3.116 12 N HA 0.327 5.067 4.740 -0.000 0.000 0.244 12 N C -1.358 174.333 175.510 0.302 0.000 1.485 12 N CA -0.617 52.523 53.050 0.150 0.000 0.884 12 N CB 1.179 39.732 38.487 0.109 0.000 1.415 12 N HN 0.291 nan 8.380 nan 0.000 0.524 13 M N 2.096 121.839 119.600 0.238 0.000 2.180 13 M HA 0.336 4.816 4.480 -0.000 0.000 0.358 13 M C -0.483 175.737 176.300 -0.133 0.000 1.233 13 M CA -0.366 54.966 55.300 0.053 0.000 1.114 13 M CB 0.556 33.107 32.600 -0.083 0.000 1.594 13 M HN 0.384 nan 8.290 nan 0.000 0.467 14 L N 4.471 125.549 121.223 -0.242 0.000 2.350 14 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 14 L C -1.299 175.404 176.870 -0.277 0.000 1.099 14 L CA -0.486 54.270 54.840 -0.138 0.000 0.808 14 L CB 0.727 42.705 42.059 -0.136 0.000 1.149 14 L HN 0.549 nan 8.230 nan 0.000 0.442 15 Y N 2.599 122.981 120.300 0.137 0.000 2.393 15 Y HA 0.395 4.945 4.550 -0.000 0.000 0.341 15 Y C -2.030 174.052 175.900 0.303 0.000 0.988 15 Y CA -2.514 55.682 58.100 0.160 0.000 1.078 15 Y CB 1.372 39.882 38.460 0.084 0.000 1.203 15 Y HN 0.385 nan 8.280 nan 0.000 0.453 16 P HA 0.276 nan 4.420 nan 0.000 0.274 16 P C -0.689 176.656 177.300 0.075 0.000 1.237 16 P CA -0.274 62.920 63.100 0.157 0.000 0.793 16 P CB 1.542 33.288 31.700 0.076 0.000 0.977 17 R N 0.418 120.895 120.500 -0.038 0.000 2.687 17 R HA 0.197 4.537 4.340 -0.000 0.000 0.265 17 R C -1.014 175.247 176.300 -0.065 0.000 1.048 17 R CA -0.608 55.477 56.100 -0.023 0.000 0.884 17 R CB 1.756 32.067 30.300 0.018 0.000 1.258 17 R HN 0.520 nan 8.270 nan 0.000 0.469 18 E N 1.287 121.460 120.200 -0.044 0.000 2.289 18 E HA 0.025 4.375 4.350 -0.000 0.000 0.278 18 E C -1.005 175.572 176.600 -0.039 0.000 1.032 18 E CA -0.238 56.133 56.400 -0.048 0.000 0.854 18 E CB 1.036 30.716 29.700 -0.033 0.000 1.046 18 E HN 0.274 nan 8.360 nan 0.000 0.409 19 D N 4.142 124.515 120.400 -0.045 0.000 2.402 19 D HA 0.007 4.647 4.640 -0.000 0.000 0.235 19 D C 0.758 177.043 176.300 -0.026 0.000 1.226 19 D CA -0.067 53.914 54.000 -0.033 0.000 0.918 19 D CB 0.421 41.199 40.800 -0.036 0.000 1.043 19 D HN 0.205 nan 8.370 nan 0.000 0.506 20 K N 2.790 123.178 120.400 -0.020 0.000 2.001 20 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 20 K C 1.527 178.119 176.600 -0.015 0.000 1.050 20 K CA 1.426 57.703 56.287 -0.016 0.000 0.934 20 K CB -0.038 32.454 32.500 -0.013 0.000 0.718 20 K HN 0.568 nan 8.250 nan 0.000 0.443 21 E N 0.421 120.613 120.200 -0.013 0.000 2.015 21 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 21 E C 1.812 178.405 176.600 -0.011 0.000 0.991 21 E CA 0.689 57.082 56.400 -0.011 0.000 0.802 21 E CB -0.090 29.604 29.700 -0.010 0.000 0.759 21 E HN 0.227 nan 8.360 nan 0.000 0.447 22 N N 0.484 119.177 118.700 -0.013 0.000 2.336 22 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 22 N C -0.616 174.886 175.510 -0.014 0.000 1.113 22 N CA 0.129 53.172 53.050 -0.012 0.000 0.858 22 N CB 0.189 38.669 38.487 -0.012 0.000 0.970 22 N HN 0.026 nan 8.380 nan 0.000 0.471 23 N N 0.843 119.533 118.700 -0.017 0.000 2.726 23 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 23 N C -0.881 174.614 175.510 -0.025 0.000 1.059 23 N CA 0.671 53.709 53.050 -0.020 0.000 0.701 23 N CB -1.123 37.355 38.487 -0.015 0.000 0.899 23 N HN 0.457 nan 8.380 nan 0.000 0.548 24 R N -0.473 120.007 120.500 -0.033 0.000 2.930 24 R HA 0.657 4.997 4.340 -0.000 0.000 0.257 24 R C -0.569 175.689 176.300 -0.070 0.000 1.107 24 R CA -1.085 54.989 56.100 -0.043 0.000 0.999 24 R CB 1.205 31.484 30.300 -0.035 0.000 1.209 24 R HN 0.059 nan 8.270 nan 0.000 0.486 25 L N 1.917 123.080 121.223 -0.099 0.000 2.296 25 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 25 L C -1.427 175.298 176.870 -0.242 0.000 1.023 25 L CA -0.156 54.574 54.840 -0.184 0.000 0.812 25 L CB 1.141 43.070 42.059 -0.217 0.000 1.223 25 L HN 0.401 nan 8.230 nan 0.000 0.421 26 L N 6.231 127.296 121.223 -0.263 0.000 2.372 26 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 26 L C -0.823 175.945 176.870 -0.170 0.000 0.989 26 L CA -0.407 54.330 54.840 -0.172 0.000 0.841 26 L CB 1.285 43.309 42.059 -0.058 0.000 1.225 26 L HN 0.468 nan 8.230 nan 0.000 0.414 27 F N 2.193 122.192 119.950 0.083 0.000 2.389 27 F HA 0.336 4.863 4.527 0.000 0.000 0.337 27 F C 0.710 176.603 175.800 0.155 0.000 1.112 27 F CA -0.185 57.881 58.000 0.110 0.000 1.192 27 F CB 1.210 40.272 39.000 0.104 0.000 1.185 27 F HN 0.521 nan 8.300 nan 0.000 0.552 28 E N 0.618 121.051 120.200 0.389 0.000 2.458 28 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 28 E C -1.495 175.302 176.600 0.329 0.000 1.004 28 E CA -1.101 55.496 56.400 0.327 0.000 0.823 28 E CB 1.427 31.258 29.700 0.219 0.000 1.396 28 E HN 0.630 nan 8.360 nan 0.000 0.463 29 C N 0.048 119.515 119.300 0.279 0.000 2.913 29 C HA 0.831 5.291 4.460 -0.000 0.000 0.322 29 C C -0.177 174.917 174.990 0.174 0.000 1.292 29 C CA -0.887 58.291 59.018 0.267 0.000 1.649 29 C CB 1.701 29.558 27.740 0.196 0.000 2.139 29 C HN 0.894 nan 8.230 nan 0.000 0.475 30 R N 0.929 121.508 120.500 0.131 0.000 2.997 30 R HA 0.347 4.687 4.340 -0.000 0.000 0.358 30 R C -0.020 176.319 176.300 0.065 0.000 1.191 30 R CA -0.157 55.978 56.100 0.057 0.000 1.113 30 R CB -1.164 29.122 30.300 -0.024 0.000 1.433 30 R HN 0.881 nan 8.270 nan 0.000 0.584 31 T N -0.982 113.624 114.554 0.087 0.000 3.182 31 T HA 0.088 4.438 4.350 -0.000 0.000 0.244 31 T C 1.292 176.034 174.700 0.069 0.000 0.981 31 T CA 0.879 63.021 62.100 0.070 0.000 1.182 31 T CB -0.077 68.834 68.868 0.071 0.000 1.043 31 T HN 0.615 nan 8.240 nan 0.000 0.424 32 C N 0.694 120.049 119.300 0.091 0.000 2.370 32 C HA 0.755 5.215 4.460 -0.000 0.000 0.371 32 C C 1.945 177.005 174.990 0.116 0.000 2.631 32 C CA -0.479 58.601 59.018 0.103 0.000 1.819 32 C CB 0.194 28.014 27.740 0.133 0.000 2.131 32 C HN 0.306 nan 8.230 nan 0.000 0.400 33 S N -1.959 113.819 115.700 0.131 0.000 2.526 33 S HA 0.170 4.640 4.470 -0.000 0.000 0.220 33 S C 0.128 174.829 174.600 0.169 0.000 1.017 33 S CA -0.282 57.989 58.200 0.119 0.000 0.930 33 S CB -0.571 62.673 63.200 0.072 0.000 0.856 33 S HN 0.668 nan 8.310 nan 0.000 0.497 34 Y N 2.726 123.063 120.300 0.062 0.000 3.225 34 Y HA -0.152 4.398 4.550 0.000 0.000 0.366 34 Y C -0.686 175.265 175.900 0.084 0.000 1.207 34 Y CA 0.604 58.746 58.100 0.070 0.000 1.570 34 Y CB 0.240 38.747 38.460 0.078 0.000 1.092 34 Y HN -0.038 nan 8.280 nan 0.000 0.615 35 V N 7.187 126.998 119.914 -0.171 0.000 2.567 35 V HA 0.218 4.338 4.120 -0.000 0.000 0.298 35 V C -0.465 175.576 176.094 -0.089 0.000 1.047 35 V CA -1.138 61.175 62.300 0.023 0.000 0.880 35 V CB 1.706 33.540 31.823 0.017 0.000 1.009 35 V HN 0.765 nan 8.190 nan 0.000 0.429 36 E N 2.526 122.845 120.200 0.198 0.000 2.283 36 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 36 E C -0.188 176.504 176.600 0.153 0.000 1.045 36 E CA -0.566 55.959 56.400 0.209 0.000 0.884 36 E CB 1.589 31.542 29.700 0.422 0.000 1.106 36 E HN 0.880 nan 8.360 nan 0.000 0.408 37 E N 0.407 120.671 120.200 0.108 0.000 2.314 37 E HA 0.525 4.875 4.350 -0.000 0.000 0.262 37 E C -0.943 175.736 176.600 0.132 0.000 1.093 37 E CA -0.944 55.498 56.400 0.069 0.000 0.908 37 E CB 0.975 30.697 29.700 0.037 0.000 1.091 37 E HN 0.375 nan 8.360 nan 0.000 0.425 38 A N 1.190 124.043 122.820 0.055 0.000 2.340 38 A HA 0.446 4.766 4.320 -0.000 0.000 0.268 38 A C 0.957 178.623 177.584 0.137 0.000 1.100 38 A CA 0.024 52.138 52.037 0.127 0.000 0.803 38 A CB 0.737 19.720 19.000 -0.029 0.000 1.043 38 A HN 0.807 nan 8.150 nan 0.000 0.488 39 G N 0.390 109.303 108.800 0.188 0.000 2.459 39 G HA2 0.304 4.264 3.960 -0.000 0.000 0.213 39 G HA3 0.304 4.264 3.960 -0.000 0.000 0.213 39 G C 0.684 175.639 174.900 0.092 0.000 1.155 39 G CA 1.111 46.283 45.100 0.119 0.000 0.811 39 G HN 1.391 nan 8.290 nan 0.000 0.534 40 S N -1.149 114.619 115.700 0.112 0.000 2.627 40 S HA 0.585 5.055 4.470 -0.000 0.000 0.283 40 S C -2.450 172.201 174.600 0.086 0.000 1.127 40 S CA -1.064 57.185 58.200 0.083 0.000 0.863 40 S CB 1.833 65.076 63.200 0.072 0.000 1.121 40 S HN -0.124 nan 8.310 nan 0.000 0.479 41 P HA 0.121 nan 4.420 nan 0.000 0.225 41 P C 0.060 177.401 177.300 0.067 0.000 1.148 41 P CA 0.270 63.395 63.100 0.042 0.000 0.779 41 P CB -0.043 31.676 31.700 0.031 0.000 0.780 42 L N 0.021 121.299 121.223 0.093 0.000 2.361 42 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 42 L C 0.940 177.899 176.870 0.148 0.000 1.113 42 L CA 0.386 55.287 54.840 0.101 0.000 0.849 42 L CB 0.581 42.688 42.059 0.082 0.000 1.155 42 L HN -0.241 nan 8.230 nan 0.000 0.452 43 V N 5.561 125.565 119.914 0.150 0.000 3.307 43 V HA 0.189 4.309 4.120 -0.000 0.000 0.244 43 V C -0.593 175.627 176.094 0.209 0.000 1.196 43 V CA -0.070 62.343 62.300 0.188 0.000 1.132 43 V CB -0.093 31.821 31.823 0.152 0.000 0.875 43 V HN 0.746 nan 8.190 nan 0.000 0.468 44 Y N 0.842 121.164 120.300 0.037 0.000 2.358 44 Y HA 0.636 5.186 4.550 -0.000 0.000 0.324 44 Y C -0.553 175.369 175.900 0.037 0.000 1.123 44 Y CA -1.063 57.048 58.100 0.019 0.000 1.067 44 Y CB 1.122 39.592 38.460 0.016 0.000 1.230 44 Y HN 0.015 nan 8.280 nan 0.000 0.429 45 R N 3.735 123.916 120.500 -0.531 0.000 2.854 45 R HA 0.393 4.733 4.340 -0.000 0.000 0.271 45 R C -0.599 175.335 176.300 -0.610 0.000 0.996 45 R CA -0.415 55.447 56.100 -0.397 0.000 0.961 45 R CB 1.438 31.635 30.300 -0.171 0.000 1.182 45 R HN 0.916 nan 8.270 nan 0.000 0.479 46 H N 1.224 120.092 119.070 -0.337 0.000 2.162 46 H HA 0.235 4.791 4.556 -0.000 0.000 0.228 46 H C -0.679 174.586 175.328 -0.105 0.000 0.941 46 H CA 0.627 56.541 56.048 -0.223 0.000 1.213 46 H CB 0.976 30.689 29.762 -0.082 0.000 1.318 46 H HN 0.713 nan 8.280 nan 0.000 0.496 47 E N 0.596 120.897 120.200 0.168 0.000 6.165 47 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 47 E C 0.312 177.002 176.600 0.150 0.000 1.399 47 E CA 0.425 56.886 56.400 0.103 0.000 1.382 47 E CB -0.696 29.024 29.700 0.033 0.000 0.979 47 E HN 0.368 nan 8.360 nan 0.000 0.311 48 L N 2.400 123.686 121.223 0.105 0.000 2.253 48 L HA 0.227 4.567 4.340 -0.000 0.000 0.205 48 L C 1.165 178.066 176.870 0.052 0.000 1.078 48 L CA 0.568 55.458 54.840 0.083 0.000 0.805 48 L CB 0.184 42.257 42.059 0.024 0.000 0.963 48 L HN 0.396 nan 8.230 nan 0.000 0.459 49 I N 0.696 121.290 120.570 0.040 0.000 2.287 49 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 49 I C -0.449 175.689 176.117 0.034 0.000 1.069 49 I CA 0.017 61.337 61.300 0.034 0.000 1.237 49 I CB 0.840 38.856 38.000 0.027 0.000 1.418 49 I HN 0.018 nan 8.210 nan 0.000 0.481 50 T N 3.007 117.581 114.554 0.033 0.000 2.855 50 T HA 0.325 4.675 4.350 -0.000 0.000 0.281 50 T C 0.613 175.328 174.700 0.026 0.000 1.007 50 T CA -0.730 61.385 62.100 0.026 0.000 1.009 50 T CB 1.997 70.876 68.868 0.019 0.000 0.983 50 T HN 0.332 nan 8.240 nan 0.000 0.455 51 N N 0.597 119.310 118.700 0.021 0.000 2.414 51 N HA 0.167 4.907 4.740 -0.000 0.000 0.177 51 N C 0.314 175.821 175.510 -0.005 0.000 1.062 51 N CA -0.207 52.857 53.050 0.023 0.000 0.890 51 N CB -0.010 38.499 38.487 0.036 0.000 1.070 51 N HN 0.663 nan 8.380 nan 0.000 0.454 52 I N 0.511 121.075 120.570 -0.010 0.000 2.581 52 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 52 I C 1.105 177.201 176.117 -0.036 0.000 1.129 52 I CA 0.736 62.021 61.300 -0.026 0.000 1.397 52 I CB -0.098 37.889 38.000 -0.021 0.000 1.399 52 I HN 0.379 nan 8.210 nan 0.000 0.537 53 G N 4.561 113.327 108.800 -0.058 0.000 2.367 53 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.181 53 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.181 53 G C 0.769 175.603 174.900 -0.109 0.000 1.000 53 G CA 0.215 45.276 45.100 -0.066 0.000 0.693 53 G HN 0.556 nan 8.290 nan 0.000 0.480 54 E N 0.431 120.529 120.200 -0.170 0.000 1.998 54 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 54 E C 0.603 176.895 176.600 -0.513 0.000 0.994 54 E CA 1.261 57.435 56.400 -0.376 0.000 0.835 54 E CB -0.148 29.284 29.700 -0.447 0.000 0.786 54 E HN 0.244 nan 8.360 nan 0.000 0.467 55 T N 1.484 115.734 114.554 -0.507 0.000 2.750 55 T HA 0.367 4.717 4.350 -0.000 0.000 0.286 55 T C -0.614 174.019 174.700 -0.112 0.000 0.911 55 T CA -0.189 61.754 62.100 -0.262 0.000 1.130 55 T CB 0.355 69.123 68.868 -0.167 0.000 0.873 55 T HN 0.221 nan 8.240 nan 0.000 0.536 56 A N 2.529 125.312 122.820 -0.062 0.000 2.449 56 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 56 A C 0.864 178.393 177.584 -0.092 0.000 1.048 56 A CA -0.300 51.695 52.037 -0.070 0.000 0.708 56 A CB 1.159 20.113 19.000 -0.076 0.000 1.274 56 A HN 1.186 nan 8.150 nan 0.000 0.410 57 G N 0.473 109.224 108.800 -0.082 0.000 2.295 57 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.287 57 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.287 57 G C -0.003 174.829 174.900 -0.114 0.000 1.055 57 G CA 0.274 45.314 45.100 -0.101 0.000 0.922 57 G HN 1.484 nan 8.290 nan 0.000 0.503 58 V N 0.681 120.559 119.914 -0.060 0.000 2.353 58 V HA 0.425 4.545 4.120 -0.000 0.000 0.264 58 V C 1.090 177.173 176.094 -0.017 0.000 1.049 58 V CA -0.413 61.870 62.300 -0.027 0.000 0.896 58 V CB 1.087 32.940 31.823 0.048 0.000 1.025 58 V HN 0.318 nan 8.190 nan 0.000 0.475 59 V N 4.251 124.147 119.914 -0.029 0.000 3.553 59 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 59 V C 0.915 177.012 176.094 0.004 0.000 1.111 59 V CA -0.567 61.723 62.300 -0.017 0.000 0.950 59 V CB 1.487 33.290 31.823 -0.033 0.000 1.243 59 V HN 0.740 nan 8.190 nan 0.000 0.443 60 Q N -0.545 119.258 119.800 0.006 0.000 2.282 60 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 60 Q C 0.890 176.896 176.000 0.010 0.000 0.878 60 Q CA 0.670 56.483 55.803 0.017 0.000 0.944 60 Q CB 0.251 29.000 28.738 0.019 0.000 1.100 60 Q HN 0.738 nan 8.270 nan 0.000 0.509 61 D N -0.249 120.148 120.400 -0.005 0.000 2.340 61 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 61 D C 1.033 177.321 176.300 -0.020 0.000 1.081 61 D CA 0.054 54.047 54.000 -0.011 0.000 0.842 61 D CB 0.534 41.323 40.800 -0.019 0.000 0.934 61 D HN 0.323 nan 8.370 nan 0.000 0.511 62 I N 1.177 121.735 120.570 -0.020 0.000 2.493 62 I HA -0.111 4.059 4.170 -0.000 0.000 0.254 62 I C 2.310 178.418 176.117 -0.014 0.000 1.160 62 I CA 0.744 62.023 61.300 -0.035 0.000 1.445 62 I CB 0.142 38.118 38.000 -0.039 0.000 1.086 62 I HN -0.035 nan 8.210 nan 0.000 0.433 63 G N -0.365 108.441 108.800 0.010 0.000 2.501 63 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 63 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 63 G C 1.686 176.591 174.900 0.007 0.000 1.114 63 G CA 1.073 46.185 45.100 0.021 0.000 0.757 63 G HN 0.541 nan 8.290 nan 0.000 0.559 64 S N -0.346 115.350 115.700 -0.007 0.000 2.468 64 S HA 0.032 4.502 4.470 -0.000 0.000 0.226 64 S C 0.854 175.439 174.600 -0.025 0.000 1.051 64 S CA 0.378 58.571 58.200 -0.012 0.000 0.943 64 S CB -0.056 63.136 63.200 -0.013 0.000 0.810 64 S HN 0.140 nan 8.310 nan 0.000 0.509 65 D N 4.151 124.528 120.400 -0.040 0.000 2.479 65 D HA 0.147 4.787 4.640 -0.000 0.000 0.257 65 D C -1.776 174.492 176.300 -0.054 0.000 1.230 65 D CA -1.311 52.656 54.000 -0.056 0.000 0.912 65 D CB 1.280 42.029 40.800 -0.084 0.000 1.130 65 D HN 0.195 nan 8.370 nan 0.000 0.515 66 P HA 0.002 nan 4.420 nan 0.000 0.240 66 P C 0.856 178.123 177.300 -0.054 0.000 1.190 66 P CA 0.558 63.634 63.100 -0.040 0.000 0.781 66 P CB 0.126 31.808 31.700 -0.029 0.000 0.931 67 T N -3.194 111.319 114.554 -0.068 0.000 3.194 67 T HA 0.162 4.512 4.350 -0.000 0.000 0.251 67 T C 0.424 175.058 174.700 -0.111 0.000 1.132 67 T CA 0.158 62.211 62.100 -0.079 0.000 1.028 67 T CB -0.731 68.092 68.868 -0.075 0.000 0.976 67 T HN -0.027 nan 8.240 nan 0.000 0.535 68 L N 1.710 122.858 121.223 -0.125 0.000 2.333 68 L HA 0.515 4.855 4.340 -0.000 0.000 0.280 68 L C -2.305 174.445 176.870 -0.199 0.000 1.004 68 L CA -2.756 51.977 54.840 -0.180 0.000 0.820 68 L CB 1.773 43.730 42.059 -0.170 0.000 1.247 68 L HN -0.079 nan 8.230 nan 0.000 0.416 69 P HA 0.168 nan 4.420 nan 0.000 0.273 69 P C -0.959 176.244 177.300 -0.161 0.000 1.252 69 P CA -0.326 62.567 63.100 -0.346 0.000 0.809 69 P CB 0.487 31.678 31.700 -0.848 0.000 1.017 70 R N -0.337 120.214 120.500 0.086 0.000 2.564 70 R HA 0.524 4.864 4.340 -0.000 0.000 0.284 70 R C -0.412 176.116 176.300 0.380 0.000 1.031 70 R CA -0.379 55.861 56.100 0.233 0.000 0.904 70 R CB 1.554 31.936 30.300 0.138 0.000 1.199 70 R HN 0.629 nan 8.270 nan 0.000 0.443 71 S N 0.183 116.140 115.700 0.428 0.000 2.766 71 S HA 0.282 4.752 4.470 -0.000 0.000 0.307 71 S C 0.216 174.936 174.600 0.201 0.000 1.121 71 S CA -0.625 57.759 58.200 0.306 0.000 0.980 71 S CB 1.395 64.750 63.200 0.258 0.000 1.159 71 S HN 0.695 nan 8.310 nan 0.000 0.546 72 D N -0.873 119.601 120.400 0.124 0.000 2.369 72 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 72 D C 0.273 176.599 176.300 0.043 0.000 1.077 72 D CA -0.316 53.731 54.000 0.077 0.000 0.842 72 D CB -0.089 40.740 40.800 0.048 0.000 0.947 72 D HN 0.342 nan 8.370 nan 0.000 0.509 73 R N 1.147 121.669 120.500 0.037 0.000 2.594 73 R HA 0.211 4.551 4.340 -0.000 0.000 0.272 73 R C 0.265 176.551 176.300 -0.022 0.000 1.074 73 R CA -0.161 55.909 56.100 -0.049 0.000 1.105 73 R CB 1.062 31.223 30.300 -0.232 0.000 1.008 73 R HN 0.184 nan 8.270 nan 0.000 0.472 74 E N 0.808 120.928 120.200 -0.133 0.000 2.374 74 E HA 0.037 4.387 4.350 -0.000 0.000 0.260 74 E C -0.490 175.791 176.600 -0.533 0.000 1.101 74 E CA -0.400 55.862 56.400 -0.230 0.000 0.907 74 E CB 1.016 30.551 29.700 -0.275 0.000 1.014 74 E HN 0.419 nan 8.360 nan 0.000 0.427 75 C N 3.700 122.677 119.300 -0.539 0.000 2.415 75 C HA 0.207 4.667 4.460 -0.000 0.000 0.369 75 C C -1.360 173.203 174.990 -0.711 0.000 1.279 75 C CA -1.900 56.618 59.018 -0.834 0.000 1.886 75 C CB -0.221 27.348 27.740 -0.284 0.000 2.468 75 C HN 0.584 nan 8.230 nan 0.000 0.553 76 P HA -0.147 nan 4.420 nan 0.000 0.216 76 P C 1.320 178.405 177.300 -0.359 0.000 1.153 76 P CA 1.685 64.522 63.100 -0.439 0.000 0.858 76 P CB 0.087 31.664 31.700 -0.205 0.000 0.789 77 K N -0.643 119.543 120.400 -0.356 0.000 1.993 77 K HA -0.050 4.270 4.320 -0.000 0.000 0.220 77 K C 0.715 177.226 176.600 -0.148 0.000 1.028 77 K CA 1.364 57.475 56.287 -0.294 0.000 0.994 77 K CB -0.864 31.392 32.500 -0.406 0.000 0.788 77 K HN 0.216 nan 8.250 nan 0.000 0.445 78 C N 2.136 121.375 119.300 -0.103 0.000 2.394 78 C HA 0.287 4.747 4.460 -0.000 0.000 0.362 78 C C 0.297 175.268 174.990 -0.032 0.000 1.268 78 C CA -1.049 57.965 59.018 -0.007 0.000 1.828 78 C CB -0.900 26.848 27.740 0.013 0.000 2.442 78 C HN 0.372 nan 8.230 nan 0.000 0.549 79 H N 4.152 123.184 119.070 -0.064 0.000 3.362 79 H HA 0.224 4.780 4.556 -0.000 0.000 0.248 79 H C 0.609 175.917 175.328 -0.033 0.000 1.276 79 H CA 0.900 56.909 56.048 -0.065 0.000 1.520 79 H CB 0.287 30.014 29.762 -0.059 0.000 1.624 79 H HN 0.942 nan 8.280 nan 0.000 0.502 80 S N 3.202 118.913 115.700 0.018 0.000 2.614 80 S HA 0.310 4.780 4.470 -0.000 0.000 0.288 80 S C 0.151 174.781 174.600 0.050 0.000 1.137 80 S CA -1.175 57.054 58.200 0.048 0.000 0.992 80 S CB 2.038 65.273 63.200 0.058 0.000 1.026 80 S HN 0.575 nan 8.310 nan 0.000 0.486 81 R N 1.957 122.495 120.500 0.064 0.000 4.263 81 R HA 0.205 4.545 4.340 -0.000 0.000 0.248 81 R C -0.464 175.906 176.300 0.117 0.000 1.796 81 R CA 0.047 56.196 56.100 0.082 0.000 1.518 81 R CB -0.052 30.288 30.300 0.066 0.000 1.342 81 R HN 0.617 nan 8.270 nan 0.000 0.706 82 E N 1.853 122.135 120.200 0.138 0.000 2.216 82 E HA 0.247 4.597 4.350 -0.000 0.000 0.260 82 E C -0.618 176.112 176.600 0.216 0.000 0.880 82 E CA -0.461 56.031 56.400 0.153 0.000 0.765 82 E CB 1.685 31.455 29.700 0.117 0.000 1.174 82 E HN 0.450 nan 8.360 nan 0.000 0.417 83 N N -0.054 118.794 118.700 0.246 0.000 3.277 83 N HA 0.568 5.308 4.740 -0.000 0.000 0.278 83 N C -1.401 174.268 175.510 0.264 0.000 1.544 83 N CA -0.832 52.405 53.050 0.310 0.000 0.869 83 N CB 2.220 40.992 38.487 0.474 0.000 1.584 83 N HN 0.184 nan 8.380 nan 0.000 0.564 84 V N 0.240 120.306 119.914 0.254 0.000 2.882 84 V HA 0.694 4.814 4.120 -0.000 0.000 0.295 84 V C -1.865 174.315 176.094 0.143 0.000 1.273 84 V CA -0.711 61.688 62.300 0.166 0.000 0.949 84 V CB 1.235 33.114 31.823 0.093 0.000 1.071 84 V HN 0.772 nan 8.190 nan 0.000 0.432 85 F N 5.393 125.275 119.950 -0.113 0.000 2.631 85 F HA 1.051 5.578 4.527 -0.000 0.000 0.328 85 F C -1.054 174.714 175.800 -0.053 0.000 1.067 85 F CA -1.347 56.379 58.000 -0.458 0.000 0.969 85 F CB 1.975 40.260 39.000 -1.191 0.000 1.332 85 F HN 0.707 nan 8.300 nan 0.000 0.490 86 F N -1.800 118.079 119.950 -0.118 0.000 2.714 86 F HA 0.386 4.913 4.527 -0.000 0.000 0.313 86 F C -1.342 174.512 175.800 0.090 0.000 1.104 86 F CA -1.382 56.573 58.000 -0.075 0.000 1.005 86 F CB 0.761 39.693 39.000 -0.113 0.000 1.268 86 F HN 0.701 nan 8.300 nan 0.000 0.449 87 Q N 0.882 120.804 119.800 0.204 0.000 2.443 87 Q HA 0.248 4.588 4.340 -0.000 0.000 0.232 87 Q C 0.244 176.435 176.000 0.319 0.000 1.026 87 Q CA -0.383 55.540 55.803 0.200 0.000 0.924 87 Q CB 1.101 29.915 28.738 0.127 0.000 1.256 87 Q HN 0.798 nan 8.270 nan 0.000 0.519 88 S N 0.988 116.911 115.700 0.373 0.000 2.885 88 S HA -0.120 4.350 4.470 -0.000 0.000 0.334 88 S C 1.059 175.733 174.600 0.124 0.000 1.224 88 S CA -0.014 58.349 58.200 0.271 0.000 1.080 88 S CB 0.270 63.631 63.200 0.268 0.000 0.801 88 S HN 0.490 nan 8.310 nan 0.000 0.510 89 Q N 2.794 122.627 119.800 0.055 0.000 2.364 89 Q HA -0.067 4.273 4.340 -0.000 0.000 0.207 89 Q C 0.786 176.786 176.000 0.001 0.000 0.970 89 Q CA 0.673 56.493 55.803 0.029 0.000 0.888 89 Q CB -0.016 28.717 28.738 -0.009 0.000 0.951 89 Q HN 0.770 nan 8.270 nan 0.000 0.469 90 Q N 1.687 121.484 119.800 -0.004 0.000 2.409 90 Q HA -0.005 4.335 4.340 -0.000 0.000 0.240 90 Q C -0.393 175.618 176.000 0.019 0.000 1.226 90 Q CA -0.050 55.753 55.803 0.001 0.000 0.895 90 Q CB 0.257 28.995 28.738 0.001 0.000 1.491 90 Q HN -0.032 nan 8.270 nan 0.000 0.509 91 R N 3.570 124.078 120.500 0.013 0.000 4.556 91 R HA 0.102 4.442 4.340 -0.000 0.000 0.197 91 R C 0.123 176.433 176.300 0.017 0.000 1.791 91 R CA 0.146 56.257 56.100 0.017 0.000 1.526 91 R CB -0.405 29.900 30.300 0.009 0.000 1.410 91 R HN 0.502 nan 8.270 nan 0.000 0.826 92 R N 0.136 120.649 120.500 0.022 0.000 2.541 92 R HA 0.175 4.515 4.340 -0.000 0.000 0.254 92 R C 0.957 177.271 176.300 0.023 0.000 1.130 92 R CA -0.464 55.650 56.100 0.022 0.000 1.152 92 R CB 0.905 31.220 30.300 0.025 0.000 1.222 92 R HN 0.048 nan 8.270 nan 0.000 0.579 93 K N -0.155 120.258 120.400 0.021 0.000 2.137 93 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 93 K C 0.151 176.764 176.600 0.021 0.000 1.052 93 K CA 1.567 57.866 56.287 0.020 0.000 0.961 93 K CB 0.217 32.727 32.500 0.017 0.000 0.741 93 K HN 0.592 nan 8.250 nan 0.000 0.452 94 D N -0.006 120.408 120.400 0.023 0.000 2.615 94 D HA 0.023 4.663 4.640 -0.000 0.000 0.236 94 D C -0.496 175.821 176.300 0.029 0.000 1.233 94 D CA -0.281 53.733 54.000 0.023 0.000 0.829 94 D CB 0.424 41.237 40.800 0.021 0.000 1.024 94 D HN -0.190 nan 8.370 nan 0.000 0.490 95 T N 0.039 114.614 114.554 0.035 0.000 2.904 95 T HA 0.424 4.774 4.350 -0.000 0.000 0.290 95 T C 0.630 175.356 174.700 0.044 0.000 1.018 95 T CA -0.872 61.256 62.100 0.047 0.000 1.075 95 T CB 1.351 70.253 68.868 0.057 0.000 0.986 95 T HN 0.303 nan 8.240 nan 0.000 0.523 96 S N 1.268 116.998 115.700 0.051 0.000 2.617 96 S HA 0.317 4.787 4.470 -0.000 0.000 0.269 96 S C 0.532 175.152 174.600 0.032 0.000 1.292 96 S CA -0.907 57.313 58.200 0.033 0.000 1.010 96 S CB 0.435 63.648 63.200 0.022 0.000 0.944 96 S HN 0.749 nan 8.310 nan 0.000 0.536 97 M N 2.250 121.854 119.600 0.008 0.000 2.719 97 M HA 0.271 4.751 4.480 -0.000 0.000 0.247 97 M C -1.066 175.213 176.300 -0.035 0.000 1.287 97 M CA -0.217 55.085 55.300 0.003 0.000 1.004 97 M CB -0.557 32.044 32.600 0.003 0.000 1.514 97 M HN 0.555 nan 8.290 nan 0.000 0.462 98 V N 1.182 121.050 119.914 -0.077 0.000 2.785 98 V HA 0.293 4.413 4.120 -0.000 0.000 0.300 98 V C 0.422 176.316 176.094 -0.333 0.000 1.062 98 V CA -0.727 61.443 62.300 -0.216 0.000 1.029 98 V CB 1.372 33.004 31.823 -0.318 0.000 1.024 98 V HN 0.324 nan 8.190 nan 0.000 0.477 99 L N 2.568 123.555 121.223 -0.394 0.000 2.416 99 L HA 0.566 4.906 4.340 -0.000 0.000 0.262 99 L C -0.998 175.372 176.870 -0.833 0.000 1.093 99 L CA -0.222 54.336 54.840 -0.471 0.000 0.801 99 L CB 0.748 42.558 42.059 -0.415 0.000 1.191 99 L HN 0.465 nan 8.230 nan 0.000 0.459 100 F N 0.715 120.281 119.950 -0.640 0.000 2.659 100 F HA 0.408 4.935 4.527 -0.000 0.000 0.342 100 F C -0.419 174.852 175.800 -0.882 0.000 1.168 100 F CA -0.358 57.251 58.000 -0.650 0.000 1.003 100 F CB 1.065 39.604 39.000 -0.768 0.000 1.267 100 F HN 0.089 nan 8.300 nan 0.000 0.463 101 F N 2.250 121.812 119.950 -0.647 0.000 2.375 101 F HA 0.641 5.169 4.527 0.000 0.000 0.333 101 F C 0.092 175.560 175.800 -0.553 0.000 1.104 101 F CA -1.093 56.441 58.000 -0.776 0.000 1.149 101 F CB 1.242 39.213 39.000 -1.714 0.000 1.190 101 F HN -0.037 nan 8.300 nan 0.000 0.533 102 V N 2.456 122.368 119.914 -0.004 0.000 2.409 102 V HA 0.179 4.299 4.120 -0.000 0.000 0.290 102 V C -0.209 176.046 176.094 0.269 0.000 1.017 102 V CA -1.157 61.234 62.300 0.151 0.000 0.841 102 V CB 1.360 33.308 31.823 0.208 0.000 1.003 102 V HN 0.984 nan 8.190 nan 0.000 0.426 103 C N 5.240 124.764 119.300 0.374 0.000 2.665 103 C HA 0.217 4.677 4.460 -0.000 0.000 0.416 103 C C 1.734 176.861 174.990 0.228 0.000 1.305 103 C CA 0.165 59.398 59.018 0.359 0.000 1.903 103 C CB -0.370 27.566 27.740 0.327 0.000 2.704 103 C HN 0.939 nan 8.230 nan 0.000 0.629 104 L N 3.876 125.213 121.223 0.190 0.000 2.607 104 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 104 L C 2.029 178.963 176.870 0.107 0.000 1.123 104 L CA 0.440 55.361 54.840 0.136 0.000 0.890 104 L CB -0.038 42.094 42.059 0.122 0.000 1.103 104 L HN 0.786 nan 8.230 nan 0.000 0.468 105 S N -1.392 114.374 115.700 0.110 0.000 2.512 105 S HA -0.007 4.463 4.470 -0.000 0.000 0.216 105 S C 1.201 175.849 174.600 0.080 0.000 1.006 105 S CA 0.308 58.557 58.200 0.082 0.000 0.915 105 S CB 0.323 63.565 63.200 0.070 0.000 0.824 105 S HN 0.668 nan 8.310 nan 0.000 0.497 106 C N -1.217 118.146 119.300 0.106 0.000 4.154 106 C HA 0.544 5.004 4.460 -0.000 0.000 0.359 106 C C 0.720 175.791 174.990 0.135 0.000 1.702 106 C CA -0.104 58.977 59.018 0.104 0.000 1.900 106 C CB -0.460 27.334 27.740 0.091 0.000 3.051 106 C HN 0.188 nan 8.230 nan 0.000 0.670 107 S N 1.392 117.185 115.700 0.155 0.000 3.682 107 S HA -0.236 4.234 4.470 -0.000 0.000 0.354 107 S C -0.250 174.473 174.600 0.205 0.000 1.034 107 S CA 1.145 59.438 58.200 0.156 0.000 1.084 107 S CB -1.977 61.288 63.200 0.107 0.000 0.903 107 S HN 1.077 nan 8.310 nan 0.000 0.470 108 H N 0.256 119.419 119.070 0.155 0.000 2.517 108 H HA 0.603 5.159 4.556 0.000 0.000 0.317 108 H C -0.327 175.174 175.328 0.289 0.000 1.080 108 H CA -0.558 55.595 56.048 0.174 0.000 1.301 108 H CB 0.342 30.180 29.762 0.127 0.000 1.425 108 H HN 0.236 nan 8.280 nan 0.000 0.471 109 I N 8.219 128.634 120.570 -0.259 0.000 2.291 109 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 109 I C -0.566 175.426 176.117 -0.207 0.000 1.050 109 I CA -0.211 61.006 61.300 -0.139 0.000 1.245 109 I CB -0.394 37.610 38.000 0.006 0.000 1.405 109 I HN 0.456 nan 8.210 nan 0.000 0.478 110 F N 2.691 122.482 119.950 -0.264 0.000 2.541 110 F HA 0.918 5.445 4.527 0.000 0.000 0.331 110 F C 0.045 175.864 175.800 0.031 0.000 1.057 110 F CA -0.657 57.255 58.000 -0.148 0.000 0.975 110 F CB 1.175 40.077 39.000 -0.163 0.000 1.246 110 F HN 0.157 nan 8.300 nan 0.000 0.484 111 T N -0.299 114.299 114.554 0.072 0.000 2.907 111 T HA 0.320 4.670 4.350 -0.000 0.000 0.290 111 T C 0.409 175.078 174.700 -0.051 0.000 1.066 111 T CA -0.237 61.822 62.100 -0.068 0.000 1.012 111 T CB 1.696 70.464 68.868 -0.167 0.000 1.184 111 T HN 0.764 nan 8.240 nan 0.000 0.522 112 S N -0.516 115.136 115.700 -0.080 0.000 2.524 112 S HA 0.115 4.585 4.470 -0.000 0.000 0.215 112 S C 0.425 174.972 174.600 -0.088 0.000 0.986 112 S CA -0.331 57.830 58.200 -0.064 0.000 0.911 112 S CB -0.063 63.162 63.200 0.042 0.000 0.805 112 S HN 0.688 nan 8.310 nan 0.000 0.501 113 D N 2.534 122.863 120.400 -0.119 0.000 2.472 113 D HA 0.010 4.650 4.640 -0.000 0.000 0.248 113 D C 0.116 176.383 176.300 -0.055 0.000 1.174 113 D CA 0.565 54.509 54.000 -0.092 0.000 0.883 113 D CB 0.588 41.327 40.800 -0.101 0.000 1.149 113 D HN 0.429 nan 8.370 nan 0.000 0.488 114 Q N 2.781 122.554 119.800 -0.045 0.000 2.189 114 Q HA 0.130 4.470 4.340 -0.000 0.000 0.221 114 Q C 0.551 176.537 176.000 -0.022 0.000 0.848 114 Q CA -0.082 55.701 55.803 -0.032 0.000 1.007 114 Q CB 0.986 29.704 28.738 -0.033 0.000 1.116 114 Q HN 0.382 nan 8.270 nan 0.000 0.481 115 K N -0.555 119.833 120.400 -0.020 0.000 2.720 115 K HA 0.152 4.472 4.320 -0.000 0.000 0.231 115 K C 0.002 176.599 176.600 -0.004 0.000 1.638 115 K CA -0.390 55.891 56.287 -0.011 0.000 0.935 115 K CB 0.536 33.030 32.500 -0.010 0.000 1.982 115 K HN 0.074 nan 8.250 nan 0.000 0.400 116 N N 3.095 121.793 118.700 -0.003 0.000 2.416 116 N HA 0.007 4.747 4.740 -0.000 0.000 0.246 116 N C -0.554 174.964 175.510 0.014 0.000 1.260 116 N CA 0.590 53.645 53.050 0.008 0.000 0.897 116 N CB 0.444 38.939 38.487 0.013 0.000 1.110 116 N HN 0.117 nan 8.380 nan 0.000 0.439 117 K N 1.776 122.189 120.400 0.022 0.000 2.270 117 K HA 0.255 4.575 4.320 -0.000 0.000 0.276 117 K C -0.001 176.625 176.600 0.042 0.000 1.023 117 K CA -0.276 56.028 56.287 0.029 0.000 0.955 117 K CB 0.833 33.349 32.500 0.027 0.000 0.975 117 K HN 0.183 nan 8.250 nan 0.000 0.471 118 R N 1.673 122.203 120.500 0.051 0.000 2.473 118 R HA 0.118 4.458 4.340 -0.000 0.000 0.303 118 R C 0.187 176.530 176.300 0.072 0.000 1.002 118 R CA -0.354 55.789 56.100 0.071 0.000 0.884 118 R CB 1.581 31.932 30.300 0.086 0.000 1.173 118 R HN 0.696 nan 8.270 nan 0.000 0.464 119 T N 1.260 115.855 114.554 0.067 0.000 3.023 119 T HA 0.071 4.421 4.350 -0.000 0.000 0.253 119 T C -0.063 174.676 174.700 0.066 0.000 1.038 119 T CA 0.459 62.596 62.100 0.062 0.000 0.962 119 T CB 0.225 69.121 68.868 0.046 0.000 1.018 119 T HN 0.482 nan 8.240 nan 0.000 0.521 120 Q N 0.000 119.844 119.800 0.073 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.841 55.803 0.064 0.000 1.022 120 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481