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 3gtl_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 0.000 174.710 174.700 0.017 0.000 1.109 2 T CA 0.000 62.129 62.100 0.049 0.000 1.349 2 T CB 0.000 68.939 68.868 0.119 0.000 0.612 3 T N 3.607 118.131 114.554 -0.049 0.000 2.183 3 T HA -0.083 4.267 4.350 0.000 0.000 0.552 3 T C -0.456 174.159 174.700 -0.142 0.000 0.866 3 T CA 0.742 62.747 62.100 -0.158 0.000 2.936 3 T CB -1.583 67.223 68.868 -0.103 0.000 1.770 3 T HN 0.615 nan 8.240 nan 0.000 0.456 4 F N 0.119 119.965 119.950 -0.174 0.000 2.461 4 F HA 0.929 5.456 4.527 -0.000 0.000 0.332 4 F C 0.274 175.833 175.800 -0.402 0.000 1.073 4 F CA -2.043 55.756 58.000 -0.335 0.000 1.017 4 F CB 0.815 39.571 39.000 -0.406 0.000 1.301 4 F HN 0.366 nan 8.300 nan 0.000 0.492 5 R N 0.289 120.642 120.500 -0.245 0.000 2.732 5 R HA 0.611 4.951 4.340 0.000 0.000 0.278 5 R C -2.117 173.966 176.300 -0.362 0.000 0.976 5 R CA -0.738 55.201 56.100 -0.269 0.000 0.963 5 R CB 0.970 31.119 30.300 -0.252 0.000 1.150 5 R HN 0.707 nan 8.270 nan 0.000 0.478 6 F N 1.665 121.582 119.950 -0.054 0.000 2.508 6 F HA 0.372 4.899 4.527 -0.000 0.000 0.325 6 F C -0.001 175.724 175.800 -0.125 0.000 1.090 6 F CA -0.783 57.177 58.000 -0.066 0.000 0.945 6 F CB 1.696 40.657 39.000 -0.065 0.000 1.156 6 F HN 0.480 nan 8.300 nan 0.000 0.463 7 C N 6.124 125.464 119.300 0.066 0.000 2.629 7 C HA 0.454 4.914 4.460 0.000 0.000 0.410 7 C C 0.678 175.526 174.990 -0.236 0.000 1.339 7 C CA -0.801 58.051 59.018 -0.276 0.000 1.810 7 C CB -0.807 26.802 27.740 -0.219 0.000 2.549 7 C HN 0.955 nan 8.230 nan 0.000 0.589 8 R N 4.423 124.698 120.500 -0.376 0.000 2.574 8 R HA 0.503 4.843 4.340 0.000 0.000 0.266 8 R C 0.428 176.599 176.300 -0.216 0.000 1.157 8 R CA -0.196 55.773 56.100 -0.218 0.000 1.187 8 R CB 0.278 30.490 30.300 -0.147 0.000 1.179 8 R HN 0.779 nan 8.270 nan 0.000 0.600 9 D N -1.553 118.786 120.400 -0.102 0.000 3.927 9 D HA -0.227 4.413 4.640 0.000 0.000 0.204 9 D C 1.366 177.644 176.300 -0.036 0.000 1.093 9 D CA 2.054 56.025 54.000 -0.049 0.000 2.340 9 D CB -1.567 39.218 40.800 -0.025 0.000 1.185 9 D HN 0.675 nan 8.370 nan 0.000 0.443 10 C N -0.258 119.015 119.300 -0.045 0.000 3.096 10 C HA 0.462 4.922 4.460 0.000 0.000 0.284 10 C C 1.236 176.209 174.990 -0.028 0.000 1.379 10 C CA 0.787 59.796 59.018 -0.016 0.000 1.686 10 C CB -0.949 26.799 27.740 0.015 0.000 2.129 10 C HN 0.715 nan 8.230 nan 0.000 0.586 11 N N 0.868 119.550 118.700 -0.029 0.000 3.643 11 N HA -0.101 4.639 4.740 0.000 0.000 0.249 11 N C -0.801 174.710 175.510 0.002 0.000 1.141 11 N CA 0.254 53.278 53.050 -0.044 0.000 0.792 11 N CB -1.771 36.665 38.487 -0.084 0.000 1.216 11 N HN 0.721 nan 8.380 nan 0.000 0.564 12 N N -0.581 118.174 118.700 0.092 0.000 2.938 12 N HA 0.463 5.203 4.740 0.000 0.000 0.335 12 N C -0.519 175.156 175.510 0.274 0.000 1.358 12 N CA -0.713 52.427 53.050 0.150 0.000 0.812 12 N CB 0.853 39.417 38.487 0.128 0.000 1.233 12 N HN 0.034 nan 8.380 nan 0.000 0.593 13 M N 1.737 121.417 119.600 0.133 0.000 2.314 13 M HA 0.306 4.786 4.480 0.000 0.000 0.342 13 M C -0.937 175.146 176.300 -0.361 0.000 1.171 13 M CA -0.426 54.781 55.300 -0.156 0.000 1.098 13 M CB 0.798 33.143 32.600 -0.424 0.000 1.559 13 M HN 0.334 nan 8.290 nan 0.000 0.459 14 L N 5.255 126.206 121.223 -0.454 0.000 2.288 14 L HA 0.286 4.626 4.340 0.000 0.000 0.283 14 L C -1.138 175.549 176.870 -0.305 0.000 1.072 14 L CA -0.547 54.140 54.840 -0.255 0.000 0.862 14 L CB -0.064 41.891 42.059 -0.175 0.000 1.245 14 L HN 0.572 nan 8.230 nan 0.000 0.432 15 Y N 4.037 124.350 120.300 0.022 0.000 2.300 15 Y HA 0.425 4.974 4.550 -0.000 0.000 0.328 15 Y C -1.950 174.093 175.900 0.238 0.000 1.270 15 Y CA -2.556 55.581 58.100 0.063 0.000 1.352 15 Y CB -0.078 38.389 38.460 0.012 0.000 1.286 15 Y HN 0.374 nan 8.280 nan 0.000 0.536 16 P HA 0.532 nan 4.420 nan 0.000 0.285 16 P C -1.192 176.137 177.300 0.048 0.000 1.285 16 P CA -0.910 62.294 63.100 0.174 0.000 0.854 16 P CB 2.364 34.090 31.700 0.044 0.000 1.180 17 R N -0.474 119.993 120.500 -0.055 0.000 2.692 17 R HA 0.271 4.611 4.340 0.000 0.000 0.269 17 R C -0.896 175.348 176.300 -0.093 0.000 1.030 17 R CA -0.676 55.394 56.100 -0.051 0.000 0.882 17 R CB 1.844 32.133 30.300 -0.018 0.000 1.250 17 R HN 0.529 nan 8.270 nan 0.000 0.465 18 E N 1.260 121.419 120.200 -0.068 0.000 2.354 18 E HA 0.002 4.352 4.350 0.000 0.000 0.269 18 E C -1.093 175.471 176.600 -0.059 0.000 1.036 18 E CA -0.325 56.034 56.400 -0.068 0.000 0.876 18 E CB 0.943 30.615 29.700 -0.047 0.000 1.009 18 E HN 0.333 nan 8.360 nan 0.000 0.416 19 D N 4.241 124.604 120.400 -0.062 0.000 2.411 19 D HA 0.035 4.675 4.640 0.000 0.000 0.225 19 D C 0.606 176.885 176.300 -0.036 0.000 1.156 19 D CA -0.176 53.796 54.000 -0.047 0.000 0.874 19 D CB 0.688 41.458 40.800 -0.049 0.000 1.034 19 D HN 0.357 nan 8.370 nan 0.000 0.502 20 K N 3.383 123.765 120.400 -0.030 0.000 1.965 20 K HA -0.195 4.125 4.320 0.000 0.000 0.218 20 K C 1.596 178.183 176.600 -0.020 0.000 1.048 20 K CA 1.382 57.655 56.287 -0.023 0.000 0.960 20 K CB -0.261 32.227 32.500 -0.020 0.000 0.732 20 K HN 0.447 nan 8.250 nan 0.000 0.444 21 E N 1.092 121.281 120.200 -0.019 0.000 2.033 21 E HA -0.179 4.171 4.350 0.000 0.000 0.199 21 E C 1.864 178.455 176.600 -0.016 0.000 1.011 21 E CA 1.338 57.728 56.400 -0.016 0.000 0.815 21 E CB -0.193 29.498 29.700 -0.015 0.000 0.755 21 E HN 0.300 nan 8.360 nan 0.000 0.451 22 N N 0.064 118.753 118.700 -0.018 0.000 2.336 22 N HA -0.026 4.714 4.740 0.000 0.000 0.189 22 N C -0.644 174.854 175.510 -0.019 0.000 1.113 22 N CA 0.100 53.139 53.050 -0.017 0.000 0.858 22 N CB 0.193 38.669 38.487 -0.018 0.000 0.970 22 N HN 0.029 nan 8.380 nan 0.000 0.471 23 N N 1.168 119.855 118.700 -0.022 0.000 2.699 23 N HA -0.169 4.572 4.740 0.000 0.000 0.257 23 N C -0.818 174.674 175.510 -0.029 0.000 1.077 23 N CA 0.767 53.802 53.050 -0.023 0.000 0.702 23 N CB -0.926 37.551 38.487 -0.017 0.000 0.886 23 N HN 0.622 nan 8.380 nan 0.000 0.549 24 R N -1.866 118.610 120.500 -0.040 0.000 2.929 24 R HA 0.732 5.072 4.340 0.000 0.000 0.259 24 R C -1.295 174.955 176.300 -0.082 0.000 1.141 24 R CA -1.110 54.959 56.100 -0.051 0.000 0.991 24 R CB 0.898 31.173 30.300 -0.042 0.000 1.287 24 R HN 0.003 nan 8.270 nan 0.000 0.450 25 L N 1.207 122.362 121.223 -0.113 0.000 2.322 25 L HA 0.552 4.892 4.340 0.000 0.000 0.281 25 L C -1.460 175.253 176.870 -0.261 0.000 1.014 25 L CA -0.749 53.968 54.840 -0.205 0.000 0.815 25 L CB 1.585 43.500 42.059 -0.240 0.000 1.247 25 L HN 0.571 nan 8.230 nan 0.000 0.421 26 L N 5.914 126.956 121.223 -0.302 0.000 2.457 26 L HA 0.438 4.778 4.340 0.000 0.000 0.266 26 L C -0.828 175.912 176.870 -0.216 0.000 0.979 26 L CA -0.385 54.325 54.840 -0.218 0.000 0.857 26 L CB 1.270 43.268 42.059 -0.101 0.000 1.213 26 L HN 0.432 nan 8.230 nan 0.000 0.418 27 F N 1.927 121.899 119.950 0.037 0.000 2.410 27 F HA 0.410 4.937 4.527 0.000 0.000 0.334 27 F C 0.683 176.536 175.800 0.087 0.000 1.134 27 F CA -0.126 57.911 58.000 0.060 0.000 1.227 27 F CB 1.144 40.182 39.000 0.064 0.000 1.194 27 F HN 0.516 nan 8.300 nan 0.000 0.571 28 E N 0.359 120.760 120.200 0.336 0.000 2.392 28 E HA 0.479 4.829 4.350 0.000 0.000 0.279 28 E C -1.603 175.174 176.600 0.295 0.000 0.964 28 E CA -1.163 55.400 56.400 0.272 0.000 0.777 28 E CB 1.295 31.098 29.700 0.172 0.000 1.249 28 E HN 0.690 nan 8.360 nan 0.000 0.449 29 C N 1.460 120.928 119.300 0.281 0.000 2.328 29 C HA 0.582 5.042 4.460 0.000 0.000 0.378 29 C C 0.757 175.883 174.990 0.226 0.000 1.249 29 C CA -0.520 58.652 59.018 0.256 0.000 2.204 29 C CB 0.758 28.619 27.740 0.201 0.000 2.218 29 C HN 0.913 nan 8.230 nan 0.000 0.564 30 R N 0.305 120.937 120.500 0.220 0.000 2.404 30 R HA 0.092 4.432 4.340 0.000 0.000 0.237 30 R C 1.715 178.077 176.300 0.104 0.000 0.907 30 R CA 0.404 56.588 56.100 0.139 0.000 1.063 30 R CB -0.363 30.010 30.300 0.122 0.000 1.134 30 R HN 0.786 nan 8.270 nan 0.000 0.529 31 T N 0.648 115.270 114.554 0.112 0.000 2.942 31 T HA -0.066 4.284 4.350 0.000 0.000 0.265 31 T C 1.653 176.397 174.700 0.074 0.000 1.062 31 T CA 1.381 63.530 62.100 0.082 0.000 1.139 31 T CB 0.041 68.953 68.868 0.073 0.000 0.883 31 T HN 0.463 nan 8.240 nan 0.000 0.468 32 C N -1.442 117.915 119.300 0.094 0.000 3.556 32 C HA 0.695 5.155 4.460 0.000 0.000 0.089 32 C C 0.788 175.838 174.990 0.099 0.000 2.529 32 C CA -0.186 58.885 59.018 0.090 0.000 1.460 32 C CB 0.884 28.684 27.740 0.099 0.000 2.626 32 C HN 0.134 nan 8.230 nan 0.000 0.451 33 S N -0.842 114.933 115.700 0.125 0.000 3.088 33 S HA 0.226 4.696 4.470 0.000 0.000 0.249 33 S C -0.684 173.996 174.600 0.133 0.000 0.877 33 S CA -0.275 57.990 58.200 0.108 0.000 1.184 33 S CB -0.419 62.820 63.200 0.066 0.000 1.170 33 S HN 0.640 nan 8.310 nan 0.000 0.603 34 Y N 2.864 123.201 120.300 0.062 0.000 2.526 34 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 34 Y C -0.117 175.831 175.900 0.079 0.000 1.156 34 Y CA 0.484 58.623 58.100 0.066 0.000 1.419 34 Y CB 0.376 38.878 38.460 0.070 0.000 1.250 34 Y HN 0.046 nan 8.280 nan 0.000 0.540 35 V N 5.464 125.077 119.914 -0.503 0.000 3.158 35 V HA 0.607 4.727 4.120 0.000 0.000 0.315 35 V C -0.787 174.994 176.094 -0.522 0.000 1.148 35 V CA -0.716 61.408 62.300 -0.293 0.000 1.042 35 V CB 2.065 33.801 31.823 -0.145 0.000 1.101 35 V HN 0.864 nan 8.190 nan 0.000 0.448 36 E N -0.159 119.954 120.200 -0.144 0.000 2.403 36 E HA 0.348 4.698 4.350 0.000 0.000 0.280 36 E C -1.423 175.206 176.600 0.048 0.000 1.101 36 E CA -0.933 55.437 56.400 -0.051 0.000 0.856 36 E CB 1.463 31.218 29.700 0.091 0.000 1.303 36 E HN 0.774 nan 8.360 nan 0.000 0.441 37 E N 1.133 121.363 120.200 0.049 0.000 2.342 37 E HA 0.600 4.950 4.350 0.000 0.000 0.257 37 E C -0.518 176.154 176.600 0.121 0.000 1.150 37 E CA -0.822 55.602 56.400 0.040 0.000 0.926 37 E CB 1.098 30.810 29.700 0.020 0.000 1.074 37 E HN 0.589 nan 8.360 nan 0.000 0.449 38 A N 0.947 123.809 122.820 0.071 0.000 2.331 38 A HA 0.441 4.761 4.320 0.000 0.000 0.283 38 A C 0.957 178.630 177.584 0.148 0.000 1.142 38 A CA -0.031 52.113 52.037 0.177 0.000 0.812 38 A CB 0.816 19.841 19.000 0.041 0.000 1.074 38 A HN 0.792 nan 8.150 nan 0.000 0.497 39 G N 0.597 109.506 108.800 0.183 0.000 2.484 39 G HA2 0.279 4.239 3.960 0.000 0.000 0.218 39 G HA3 0.279 4.239 3.960 0.000 0.000 0.218 39 G C 0.689 175.644 174.900 0.092 0.000 1.130 39 G CA 1.229 46.397 45.100 0.114 0.000 0.784 39 G HN 1.616 nan 8.290 nan 0.000 0.543 40 S N -1.277 114.491 115.700 0.114 0.000 2.588 40 S HA 0.537 5.007 4.470 0.000 0.000 0.269 40 S C -2.395 172.261 174.600 0.094 0.000 1.157 40 S CA -0.593 57.658 58.200 0.085 0.000 0.824 40 S CB 1.733 64.976 63.200 0.072 0.000 1.126 40 S HN -0.107 nan 8.310 nan 0.000 0.464 41 P HA 0.156 nan 4.420 nan 0.000 0.233 41 P C 0.275 177.621 177.300 0.078 0.000 1.167 41 P CA 0.069 63.200 63.100 0.051 0.000 0.770 41 P CB -0.149 31.571 31.700 0.033 0.000 0.837 42 L N 1.141 122.423 121.223 0.097 0.000 2.433 42 L HA 0.044 4.384 4.340 0.000 0.000 0.275 42 L C 1.189 178.159 176.870 0.166 0.000 1.128 42 L CA 0.235 55.139 54.840 0.106 0.000 0.875 42 L CB 0.334 42.441 42.059 0.080 0.000 1.171 42 L HN -0.265 nan 8.230 nan 0.000 0.463 43 V N 6.217 126.236 119.914 0.173 0.000 2.690 43 V HA 0.107 4.227 4.120 0.000 0.000 0.240 43 V C -0.208 176.042 176.094 0.260 0.000 1.078 43 V CA 0.274 62.713 62.300 0.233 0.000 1.102 43 V CB -0.237 31.701 31.823 0.192 0.000 0.800 43 V HN 0.755 nan 8.190 nan 0.000 0.479 44 Y N 0.626 120.973 120.300 0.079 0.000 2.544 44 Y HA 0.723 5.273 4.550 -0.000 0.000 0.342 44 Y C -0.705 175.233 175.900 0.062 0.000 1.062 44 Y CA -1.551 56.584 58.100 0.059 0.000 1.023 44 Y CB 1.437 39.921 38.460 0.041 0.000 1.308 44 Y HN 0.043 nan 8.280 nan 0.000 0.457 45 R N 4.101 124.183 120.500 -0.697 0.000 2.584 45 R HA 0.239 4.580 4.340 0.000 0.000 0.276 45 R C -0.961 174.970 176.300 -0.615 0.000 1.046 45 R CA -0.405 55.363 56.100 -0.553 0.000 0.906 45 R CB 1.233 31.417 30.300 -0.194 0.000 1.215 45 R HN 0.990 nan 8.270 nan 0.000 0.449 46 H N 2.382 121.156 119.070 -0.493 0.000 2.422 46 H HA 0.220 4.776 4.556 -0.000 0.000 0.303 46 H C -0.624 174.638 175.328 -0.110 0.000 1.033 46 H CA 1.064 56.956 56.048 -0.259 0.000 1.335 46 H CB 0.766 30.444 29.762 -0.141 0.000 1.458 46 H HN 0.719 nan 8.280 nan 0.000 0.556 47 E N 0.644 120.913 120.200 0.114 0.000 3.702 47 E HA -0.189 4.161 4.350 0.000 0.000 0.159 47 E C 0.726 177.385 176.600 0.099 0.000 1.963 47 E CA 0.380 56.822 56.400 0.069 0.000 0.824 47 E CB -0.712 29.011 29.700 0.038 0.000 1.065 47 E HN 0.422 nan 8.360 nan 0.000 0.346 48 L N 2.412 123.645 121.223 0.016 0.000 2.127 48 L HA 0.115 4.455 4.340 0.000 0.000 0.203 48 L C 1.368 178.245 176.870 0.012 0.000 1.080 48 L CA 0.895 55.729 54.840 -0.010 0.000 0.768 48 L CB 0.125 42.130 42.059 -0.089 0.000 0.924 48 L HN 0.401 nan 8.230 nan 0.000 0.444 49 I N 0.116 120.691 120.570 0.007 0.000 2.315 49 I HA 0.166 4.336 4.170 0.000 0.000 0.291 49 I C -0.370 175.760 176.117 0.021 0.000 1.006 49 I CA -0.125 61.183 61.300 0.014 0.000 1.265 49 I CB 1.256 39.261 38.000 0.010 0.000 1.387 49 I HN 0.057 nan 8.210 nan 0.000 0.475 50 T N 3.225 117.793 114.554 0.025 0.000 2.930 50 T HA 0.383 4.733 4.350 0.000 0.000 0.290 50 T C 0.288 175.003 174.700 0.025 0.000 1.052 50 T CA -0.698 61.416 62.100 0.024 0.000 1.017 50 T CB 1.968 70.851 68.868 0.024 0.000 1.137 50 T HN 0.405 nan 8.240 nan 0.000 0.511 51 N N -0.432 118.281 118.700 0.022 0.000 2.193 51 N HA 0.244 4.984 4.740 0.000 0.000 0.210 51 N C -0.296 175.216 175.510 0.004 0.000 1.215 51 N CA -0.288 52.776 53.050 0.024 0.000 0.901 51 N CB 0.304 38.815 38.487 0.040 0.000 1.060 51 N HN 0.594 nan 8.380 nan 0.000 0.508 52 I N 0.473 121.044 120.570 0.001 0.000 2.436 52 I HA 0.413 4.583 4.170 0.000 0.000 0.289 52 I C 1.121 177.226 176.117 -0.019 0.000 1.083 52 I CA 0.675 61.970 61.300 -0.009 0.000 1.372 52 I CB -0.030 37.967 38.000 -0.004 0.000 1.408 52 I HN 0.362 nan 8.210 nan 0.000 0.516 53 G N 4.608 113.387 108.800 -0.036 0.000 2.255 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.196 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.196 53 G C 0.774 175.625 174.900 -0.082 0.000 0.998 53 G CA 0.224 45.296 45.100 -0.046 0.000 0.656 53 G HN 0.561 nan 8.290 nan 0.000 0.490 54 E N 0.497 120.624 120.200 -0.121 0.000 1.969 54 E HA -0.003 4.347 4.350 0.000 0.000 0.204 54 E C 0.852 177.247 176.600 -0.342 0.000 0.982 54 E CA 1.115 57.349 56.400 -0.276 0.000 0.871 54 E CB -0.400 29.111 29.700 -0.315 0.000 0.815 54 E HN 0.223 nan 8.360 nan 0.000 0.527 55 T N 0.866 115.188 114.554 -0.386 0.000 2.765 55 T HA 0.160 4.510 4.350 0.000 0.000 0.275 55 T C -0.549 174.113 174.700 -0.062 0.000 1.007 55 T CA 0.305 62.323 62.100 -0.137 0.000 1.175 55 T CB 0.012 68.855 68.868 -0.042 0.000 0.993 55 T HN 0.346 nan 8.240 nan 0.000 0.510 56 A N 3.505 126.308 122.820 -0.028 0.000 2.437 56 A HA 0.714 5.034 4.320 0.000 0.000 0.293 56 A C 0.558 178.088 177.584 -0.090 0.000 1.038 56 A CA -0.196 51.805 52.037 -0.061 0.000 0.708 56 A CB 1.224 20.180 19.000 -0.073 0.000 1.251 56 A HN 1.457 nan 8.150 nan 0.000 0.409 57 G N 0.960 109.719 108.800 -0.067 0.000 2.220 57 G HA2 0.044 4.004 3.960 0.000 0.000 0.248 57 G HA3 0.044 4.004 3.960 0.000 0.000 0.248 57 G C 0.031 174.878 174.900 -0.089 0.000 0.791 57 G CA 0.329 45.384 45.100 -0.074 0.000 1.197 57 G HN 1.640 nan 8.290 nan 0.000 0.336 58 V N 3.228 123.118 119.914 -0.039 0.000 2.776 58 V HA 0.193 4.313 4.120 0.000 0.000 0.332 58 V C 1.048 177.142 176.094 -0.001 0.000 1.201 58 V CA -0.451 61.840 62.300 -0.015 0.000 1.401 58 V CB 0.566 32.423 31.823 0.057 0.000 1.552 58 V HN 0.605 nan 8.190 nan 0.000 0.605 59 V N 0.613 120.513 119.914 -0.023 0.000 2.843 59 V HA -0.006 4.114 4.120 0.000 0.000 0.305 59 V C 1.762 177.855 176.094 -0.001 0.000 1.065 59 V CA 0.024 62.316 62.300 -0.012 0.000 1.116 59 V CB 0.760 32.568 31.823 -0.025 0.000 0.968 59 V HN 0.677 nan 8.190 nan 0.000 0.487 60 Q N 1.637 121.443 119.800 0.010 0.000 2.308 60 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 60 Q C 1.545 177.553 176.000 0.013 0.000 0.985 60 Q CA 1.937 57.752 55.803 0.020 0.000 0.881 60 Q CB -0.179 28.571 28.738 0.021 0.000 0.917 60 Q HN 0.828 nan 8.270 nan 0.000 0.443 61 D N -0.397 120.002 120.400 -0.002 0.000 2.350 61 D HA -0.112 4.528 4.640 0.000 0.000 0.216 61 D C 1.410 177.702 176.300 -0.013 0.000 0.968 61 D CA 0.450 54.445 54.000 -0.008 0.000 0.894 61 D CB 0.045 40.835 40.800 -0.018 0.000 0.909 61 D HN 0.390 nan 8.370 nan 0.000 0.520 62 I N 1.135 121.696 120.570 -0.014 0.000 2.530 62 I HA -0.166 4.004 4.170 0.000 0.000 0.257 62 I C 2.279 178.391 176.117 -0.008 0.000 1.179 62 I CA 0.831 62.115 61.300 -0.027 0.000 1.440 62 I CB 0.036 38.016 38.000 -0.033 0.000 1.087 62 I HN -0.050 nan 8.210 nan 0.000 0.440 63 G N -0.636 108.173 108.800 0.014 0.000 2.535 63 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 63 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 63 G C 1.609 176.514 174.900 0.008 0.000 1.122 63 G CA 0.978 46.092 45.100 0.023 0.000 0.769 63 G HN 0.551 nan 8.290 nan 0.000 0.549 64 S N -0.689 115.007 115.700 -0.005 0.000 2.527 64 S HA 0.079 4.549 4.470 0.000 0.000 0.227 64 S C 0.667 175.252 174.600 -0.024 0.000 1.059 64 S CA 0.049 58.243 58.200 -0.011 0.000 0.919 64 S CB 0.098 63.291 63.200 -0.011 0.000 0.805 64 S HN 0.114 nan 8.310 nan 0.000 0.500 65 D N 4.423 124.801 120.400 -0.037 0.000 2.581 65 D HA 0.099 4.739 4.640 0.000 0.000 0.238 65 D C -1.533 174.737 176.300 -0.050 0.000 1.145 65 D CA -0.990 52.979 54.000 -0.052 0.000 0.866 65 D CB 1.265 42.018 40.800 -0.078 0.000 1.151 65 D HN 0.184 nan 8.370 nan 0.000 0.500 66 P HA 0.003 nan 4.420 nan 0.000 0.239 66 P C 0.732 178.001 177.300 -0.053 0.000 1.188 66 P CA 0.526 63.601 63.100 -0.041 0.000 0.794 66 P CB 0.029 31.711 31.700 -0.031 0.000 0.937 67 T N -2.638 111.879 114.554 -0.062 0.000 3.252 67 T HA 0.209 4.559 4.350 0.000 0.000 0.250 67 T C 0.453 175.096 174.700 -0.094 0.000 1.123 67 T CA 0.036 62.095 62.100 -0.069 0.000 1.006 67 T CB -0.768 68.061 68.868 -0.065 0.000 0.992 67 T HN -0.016 nan 8.240 nan 0.000 0.547 68 L N 2.531 123.688 121.223 -0.110 0.000 2.343 68 L HA 0.455 4.795 4.340 0.000 0.000 0.278 68 L C -2.174 174.570 176.870 -0.211 0.000 0.996 68 L CA -2.601 52.145 54.840 -0.157 0.000 0.831 68 L CB 1.805 43.779 42.059 -0.141 0.000 1.232 68 L HN -0.017 nan 8.230 nan 0.000 0.413 69 P HA 0.037 nan 4.420 nan 0.000 0.270 69 P C -0.971 176.075 177.300 -0.423 0.000 1.216 69 P CA 0.016 62.847 63.100 -0.448 0.000 0.788 69 P CB 0.546 31.723 31.700 -0.872 0.000 0.883 70 R N 0.009 120.414 120.500 -0.159 0.000 2.510 70 R HA 0.457 4.797 4.340 0.000 0.000 0.287 70 R C -0.213 176.246 176.300 0.264 0.000 1.084 70 R CA -0.582 55.558 56.100 0.067 0.000 0.934 70 R CB 1.915 32.249 30.300 0.056 0.000 1.201 70 R HN 0.648 nan 8.270 nan 0.000 0.431 71 S N -0.105 115.857 115.700 0.437 0.000 2.759 71 S HA 0.278 4.748 4.470 0.000 0.000 0.310 71 S C 0.136 174.880 174.600 0.240 0.000 1.123 71 S CA -0.797 57.629 58.200 0.377 0.000 0.959 71 S CB 1.608 65.070 63.200 0.436 0.000 1.172 71 S HN 0.640 nan 8.310 nan 0.000 0.539 72 D N 0.034 120.533 120.400 0.164 0.000 2.881 72 D HA 0.207 4.847 4.640 0.000 0.000 0.240 72 D C 0.663 177.008 176.300 0.074 0.000 1.249 72 D CA -0.473 53.590 54.000 0.105 0.000 0.839 72 D CB -0.071 40.773 40.800 0.073 0.000 1.042 72 D HN 0.190 nan 8.370 nan 0.000 0.475 73 R N 0.849 121.404 120.500 0.092 0.000 0.943 73 R HA 0.401 4.741 4.340 0.000 0.000 0.056 73 R C 0.415 176.720 176.300 0.008 0.000 0.484 73 R CA -0.066 56.042 56.100 0.014 0.000 2.133 73 R CB -0.276 30.006 30.300 -0.029 0.000 0.539 73 R HN 0.444 nan 8.270 nan 0.000 0.790 74 E N -0.321 119.865 120.200 -0.023 0.000 3.097 74 E HA -0.008 4.342 4.350 0.000 0.000 0.325 74 E C -1.609 174.793 176.600 -0.330 0.000 1.093 74 E CA -0.352 55.976 56.400 -0.121 0.000 0.893 74 E CB 0.410 30.027 29.700 -0.138 0.000 1.209 74 E HN 0.679 nan 8.360 nan 0.000 0.462 75 C N 4.393 123.401 119.300 -0.487 0.000 2.388 75 C HA 0.599 5.059 4.460 0.000 0.000 0.362 75 C C -0.992 173.603 174.990 -0.658 0.000 1.266 75 C CA -1.435 56.967 59.018 -1.026 0.000 2.028 75 C CB 0.705 27.863 27.740 -0.969 0.000 2.440 75 C HN 0.672 nan 8.230 nan 0.000 0.547 76 P HA -0.249 nan 4.420 nan 0.000 0.222 76 P C 1.462 178.570 177.300 -0.321 0.000 1.147 76 P CA 2.435 65.341 63.100 -0.324 0.000 0.958 76 P CB 0.007 31.647 31.700 -0.101 0.000 0.788 77 K N -1.352 118.845 120.400 -0.338 0.000 1.967 77 K HA -0.104 4.216 4.320 0.000 0.000 0.212 77 K C 2.404 178.923 176.600 -0.135 0.000 1.044 77 K CA 1.796 57.914 56.287 -0.281 0.000 0.942 77 K CB -1.143 31.090 32.500 -0.445 0.000 0.726 77 K HN 0.177 nan 8.250 nan 0.000 0.440 78 c N -0.843 117.680 118.600 -0.128 0.000 2.581 78 c HA -0.084 4.486 4.570 0.000 0.000 0.287 78 c C 1.124 175.281 174.090 0.112 0.000 1.241 78 c CA 1.504 57.827 56.329 -0.010 0.000 1.747 78 c CB -0.828 41.680 42.510 -0.004 0.000 2.090 78 c HN 0.703 nan 8.230 nan 0.000 0.460 79 H N -1.577 117.447 119.070 -0.077 0.000 4.015 79 H HA -0.131 4.425 4.556 0.000 0.000 0.135 79 H C 0.635 175.948 175.328 -0.025 0.000 0.700 79 H CA 0.740 56.753 56.048 -0.058 0.000 1.234 79 H CB -1.508 28.226 29.762 -0.047 0.000 0.687 79 H HN 0.546 nan 8.280 nan 0.000 0.580 80 S N 1.605 117.356 115.700 0.086 0.000 2.533 80 S HA 0.163 4.633 4.470 0.000 0.000 0.282 80 S C 0.832 175.475 174.600 0.071 0.000 1.304 80 S CA -0.412 57.833 58.200 0.075 0.000 1.063 80 S CB 1.104 64.346 63.200 0.070 0.000 0.881 80 S HN 0.383 nan 8.310 nan 0.000 0.493 81 R N 2.042 122.588 120.500 0.078 0.000 3.907 81 R HA 0.149 4.489 4.340 0.000 0.000 0.241 81 R C -0.266 176.106 176.300 0.120 0.000 1.784 81 R CA 0.027 56.182 56.100 0.091 0.000 1.509 81 R CB -0.152 30.194 30.300 0.076 0.000 1.275 81 R HN 0.679 nan 8.270 nan 0.000 0.642 82 E N 2.071 122.351 120.200 0.133 0.000 2.183 82 E HA 0.296 4.646 4.350 0.000 0.000 0.271 82 E C -0.447 176.281 176.600 0.213 0.000 0.919 82 E CA -0.571 55.918 56.400 0.149 0.000 0.781 82 E CB 1.941 31.711 29.700 0.116 0.000 1.140 82 E HN 0.390 nan 8.360 nan 0.000 0.402 83 N N -0.586 118.257 118.700 0.239 0.000 3.265 83 N HA 0.337 5.077 4.740 0.000 0.000 0.235 83 N C -1.700 173.973 175.510 0.272 0.000 1.343 83 N CA -0.772 52.472 53.050 0.323 0.000 0.904 83 N CB 1.888 40.663 38.487 0.480 0.000 1.492 83 N HN 0.216 nan 8.380 nan 0.000 0.504 84 V N 1.142 121.210 119.914 0.255 0.000 2.610 84 V HA 0.673 4.793 4.120 0.000 0.000 0.298 84 V C -1.560 174.620 176.094 0.143 0.000 1.067 84 V CA -0.580 61.788 62.300 0.113 0.000 0.894 84 V CB 0.749 32.609 31.823 0.062 0.000 1.015 84 V HN 0.732 nan 8.190 nan 0.000 0.432 85 F N 6.053 125.986 119.950 -0.029 0.000 2.631 85 F HA 1.056 5.583 4.527 0.000 0.000 0.350 85 F C -0.830 174.996 175.800 0.044 0.000 1.080 85 F CA -1.444 56.389 58.000 -0.278 0.000 1.026 85 F CB 1.568 40.010 39.000 -0.930 0.000 1.347 85 F HN 0.640 nan 8.300 nan 0.000 0.501 86 F N -2.655 117.334 119.950 0.066 0.000 2.843 86 F HA 0.378 4.905 4.527 -0.000 0.000 0.323 86 F C -1.332 174.535 175.800 0.112 0.000 1.142 86 F CA -1.454 56.562 58.000 0.028 0.000 0.925 86 F CB 0.634 39.600 39.000 -0.057 0.000 1.277 86 F HN 0.690 nan 8.300 nan 0.000 0.446 87 Q N 0.480 120.406 119.800 0.210 0.000 2.407 87 Q HA 0.342 4.682 4.340 0.000 0.000 0.214 87 Q C 0.092 176.207 176.000 0.192 0.000 1.043 87 Q CA -0.537 55.367 55.803 0.167 0.000 0.983 87 Q CB 1.212 30.025 28.738 0.125 0.000 1.211 87 Q HN 0.781 nan 8.270 nan 0.000 0.564 88 S N 1.169 116.974 115.700 0.176 0.000 2.946 88 S HA -0.105 4.365 4.470 0.000 0.000 0.349 88 S C 0.908 175.519 174.600 0.018 0.000 1.189 88 S CA -0.061 58.137 58.200 -0.003 0.000 1.285 88 S CB 0.088 63.336 63.200 0.080 0.000 1.010 88 S HN 0.455 nan 8.310 nan 0.000 0.538 89 Q N 2.827 122.637 119.800 0.017 0.000 2.576 89 Q HA -0.099 4.241 4.340 0.000 0.000 0.218 89 Q C 0.710 176.698 176.000 -0.020 0.000 0.983 89 Q CA 0.667 56.479 55.803 0.014 0.000 0.920 89 Q CB -0.063 28.668 28.738 -0.012 0.000 0.973 89 Q HN 0.775 nan 8.270 nan 0.000 0.528 90 Q N 1.518 121.299 119.800 -0.031 0.000 2.664 90 Q HA 0.031 4.371 4.340 0.000 0.000 0.223 90 Q C -0.302 175.699 176.000 0.001 0.000 1.298 90 Q CA -0.163 55.629 55.803 -0.019 0.000 0.965 90 Q CB 0.220 28.944 28.738 -0.023 0.000 1.510 90 Q HN 0.029 nan 8.270 nan 0.000 0.567 91 R N 2.916 123.417 120.500 0.001 0.000 4.886 91 R HA 0.058 4.398 4.340 0.000 0.000 0.181 91 R C 0.307 176.614 176.300 0.010 0.000 1.989 91 R CA 0.196 56.301 56.100 0.008 0.000 1.623 91 R CB -0.441 29.860 30.300 0.003 0.000 1.383 91 R HN 0.465 nan 8.270 nan 0.000 0.847 92 R N 0.176 120.685 120.500 0.014 0.000 2.519 92 R HA 0.126 4.466 4.340 0.000 0.000 0.244 92 R C 0.914 177.223 176.300 0.016 0.000 1.241 92 R CA -0.299 55.810 56.100 0.015 0.000 1.120 92 R CB 0.687 30.998 30.300 0.018 0.000 1.333 92 R HN -0.003 nan 8.270 nan 0.000 0.587 93 K N -0.493 119.917 120.400 0.016 0.000 2.352 93 K HA 0.019 4.339 4.320 0.000 0.000 0.194 93 K C -0.425 176.184 176.600 0.015 0.000 1.038 93 K CA 0.765 57.061 56.287 0.014 0.000 1.023 93 K CB 0.514 33.022 32.500 0.012 0.000 0.840 93 K HN 0.507 nan 8.250 nan 0.000 0.519 94 D N -0.287 120.123 120.400 0.016 0.000 2.740 94 D HA 0.028 4.668 4.640 0.000 0.000 0.301 94 D C -0.306 176.006 176.300 0.021 0.000 1.408 94 D CA -0.341 53.669 54.000 0.016 0.000 0.808 94 D CB -0.036 40.772 40.800 0.013 0.000 1.128 94 D HN -0.212 nan 8.370 nan 0.000 0.465 95 T N -0.285 114.285 114.554 0.026 0.000 2.849 95 T HA 0.511 4.861 4.350 0.000 0.000 0.284 95 T C 0.841 175.563 174.700 0.037 0.000 1.004 95 T CA -0.653 61.469 62.100 0.036 0.000 1.021 95 T CB 1.244 70.138 68.868 0.043 0.000 1.013 95 T HN 0.251 nan 8.240 nan 0.000 0.527 96 S N 0.325 116.053 115.700 0.048 0.000 2.661 96 S HA 0.396 4.866 4.470 0.000 0.000 0.265 96 S C 0.353 174.979 174.600 0.043 0.000 1.225 96 S CA -0.958 57.264 58.200 0.036 0.000 0.986 96 S CB 0.270 63.487 63.200 0.028 0.000 1.008 96 S HN 0.651 nan 8.310 nan 0.000 0.565 97 M N 1.473 121.084 119.600 0.018 0.000 2.989 97 M HA 0.253 4.733 4.480 0.000 0.000 0.307 97 M C -0.978 175.307 176.300 -0.025 0.000 1.224 97 M CA -0.277 55.030 55.300 0.012 0.000 0.984 97 M CB 0.244 32.844 32.600 0.001 0.000 1.264 97 M HN 0.396 nan 8.290 nan 0.000 0.525 98 V N 1.322 121.217 119.914 -0.031 0.000 2.881 98 V HA 0.220 4.340 4.120 0.000 0.000 0.303 98 V C 0.375 176.319 176.094 -0.251 0.000 1.070 98 V CA -0.283 61.911 62.300 -0.178 0.000 1.074 98 V CB 1.217 32.871 31.823 -0.281 0.000 1.012 98 V HN 0.383 nan 8.190 nan 0.000 0.482 99 L N 3.643 124.610 121.223 -0.427 0.000 2.295 99 L HA 0.527 4.867 4.340 0.000 0.000 0.285 99 L C -1.095 175.302 176.870 -0.788 0.000 1.035 99 L CA -0.201 54.308 54.840 -0.552 0.000 0.806 99 L CB 1.218 42.834 42.059 -0.738 0.000 1.214 99 L HN 0.496 nan 8.230 nan 0.000 0.426 100 F N 2.628 122.161 119.950 -0.695 0.000 2.382 100 F HA 0.424 4.951 4.527 -0.000 0.000 0.361 100 F C -0.189 175.162 175.800 -0.749 0.000 1.109 100 F CA -0.549 57.083 58.000 -0.614 0.000 1.031 100 F CB 0.783 39.396 39.000 -0.645 0.000 1.234 100 F HN 0.140 nan 8.300 nan 0.000 0.445 101 F N 2.271 121.875 119.950 -0.576 0.000 2.396 101 F HA 0.539 5.066 4.527 0.000 0.000 0.343 101 F C 0.125 175.728 175.800 -0.329 0.000 1.104 101 F CA -1.261 56.402 58.000 -0.562 0.000 1.161 101 F CB 0.987 39.226 39.000 -1.268 0.000 1.146 101 F HN 0.000 nan 8.300 nan 0.000 0.522 102 V N 3.334 123.365 119.914 0.195 0.000 2.284 102 V HA 0.161 4.281 4.120 0.000 0.000 0.274 102 V C 0.152 176.443 176.094 0.327 0.000 1.023 102 V CA -1.132 61.331 62.300 0.272 0.000 0.808 102 V CB 0.844 32.830 31.823 0.271 0.000 1.035 102 V HN 1.049 nan 8.190 nan 0.000 0.445 103 C N 5.398 124.962 119.300 0.441 0.000 2.741 103 C HA 0.219 4.679 4.460 0.000 0.000 0.403 103 C C 1.849 176.978 174.990 0.232 0.000 1.282 103 C CA 0.040 59.276 59.018 0.362 0.000 2.053 103 C CB -0.127 27.804 27.740 0.317 0.000 2.731 103 C HN 0.909 nan 8.230 nan 0.000 0.680 104 L N 3.273 124.603 121.223 0.179 0.000 2.298 104 L HA 0.041 4.381 4.340 0.000 0.000 0.209 104 L C 2.688 179.621 176.870 0.105 0.000 1.084 104 L CA 0.822 55.740 54.840 0.129 0.000 0.816 104 L CB -0.570 41.554 42.059 0.107 0.000 0.967 104 L HN 0.824 nan 8.230 nan 0.000 0.460 105 S N -0.193 115.568 115.700 0.101 0.000 2.436 105 S HA -0.098 4.372 4.470 0.000 0.000 0.228 105 S C 1.480 176.125 174.600 0.076 0.000 1.014 105 S CA 1.093 59.339 58.200 0.076 0.000 0.950 105 S CB -0.081 63.157 63.200 0.064 0.000 0.784 105 S HN 0.642 nan 8.310 nan 0.000 0.504 106 c N 0.361 119.023 118.600 0.103 0.000 3.115 106 c HA 0.528 5.098 4.570 0.000 0.000 0.277 106 c C 0.889 175.070 174.090 0.152 0.000 1.460 106 c CA -1.117 55.274 56.329 0.103 0.000 1.789 106 c CB -1.313 41.241 42.510 0.073 0.000 2.674 106 c HN 0.226 nan 8.230 nan 0.000 0.582 107 S N 1.970 117.762 115.700 0.152 0.000 3.311 107 S HA -0.265 4.205 4.470 0.000 0.000 0.373 107 S C 0.032 174.765 174.600 0.223 0.000 0.945 107 S CA 1.264 59.563 58.200 0.165 0.000 1.238 107 S CB -1.505 61.764 63.200 0.116 0.000 0.893 107 S HN 0.978 nan 8.310 nan 0.000 0.478 108 H N 0.338 119.501 119.070 0.156 0.000 2.597 108 H HA 0.563 5.119 4.556 0.000 0.000 0.303 108 H C -0.329 175.191 175.328 0.319 0.000 1.057 108 H CA -0.916 55.232 56.048 0.167 0.000 1.261 108 H CB 0.101 29.907 29.762 0.074 0.000 1.397 108 H HN 0.187 nan 8.280 nan 0.000 0.461 109 I N 8.027 128.608 120.570 0.018 0.000 2.352 109 I HA 0.185 4.355 4.170 0.000 0.000 0.290 109 I C -0.338 175.769 176.117 -0.016 0.000 1.036 109 I CA 0.014 61.352 61.300 0.064 0.000 1.336 109 I CB -0.342 37.741 38.000 0.138 0.000 1.407 109 I HN 0.522 nan 8.210 nan 0.000 0.497 110 F N 2.379 122.210 119.950 -0.198 0.000 2.650 110 F HA 0.894 5.421 4.527 0.000 0.000 0.320 110 F C -0.376 175.432 175.800 0.013 0.000 1.091 110 F CA -0.689 57.213 58.000 -0.164 0.000 0.962 110 F CB 1.773 40.595 39.000 -0.297 0.000 1.363 110 F HN 0.208 nan 8.300 nan 0.000 0.482 111 T N -0.295 114.230 114.554 -0.048 0.000 2.865 111 T HA 0.329 4.679 4.350 0.000 0.000 0.294 111 T C 0.321 174.949 174.700 -0.120 0.000 1.119 111 T CA -0.065 61.921 62.100 -0.190 0.000 1.007 111 T CB 1.781 70.390 68.868 -0.432 0.000 1.225 111 T HN 0.828 nan 8.240 nan 0.000 0.515 112 S N -0.120 115.509 115.700 -0.119 0.000 2.524 112 S HA 0.100 4.570 4.470 0.000 0.000 0.216 112 S C 0.535 175.061 174.600 -0.123 0.000 0.987 112 S CA -0.098 58.055 58.200 -0.077 0.000 0.909 112 S CB -0.012 63.175 63.200 -0.022 0.000 0.781 112 S HN 0.630 nan 8.310 nan 0.000 0.521 113 D N 2.651 122.949 120.400 -0.171 0.000 2.359 113 D HA 0.051 4.691 4.640 0.000 0.000 0.273 113 D C 0.665 176.916 176.300 -0.082 0.000 1.362 113 D CA 0.339 54.260 54.000 -0.132 0.000 1.010 113 D CB 0.370 41.079 40.800 -0.150 0.000 1.090 113 D HN 0.466 nan 8.370 nan 0.000 0.521 114 Q N 2.026 121.787 119.800 -0.066 0.000 2.482 114 Q HA -0.046 4.294 4.340 0.000 0.000 0.209 114 Q C 1.250 177.229 176.000 -0.035 0.000 0.961 114 Q CA 0.592 56.367 55.803 -0.047 0.000 0.945 114 Q CB 0.576 29.288 28.738 -0.044 0.000 1.012 114 Q HN 0.368 nan 8.270 nan 0.000 0.515 115 K N -0.316 120.064 120.400 -0.035 0.000 2.329 115 K HA 0.090 4.410 4.320 0.000 0.000 0.198 115 K C 0.038 176.628 176.600 -0.018 0.000 1.085 115 K CA 0.197 56.470 56.287 -0.023 0.000 0.961 115 K CB 0.676 33.164 32.500 -0.021 0.000 0.971 115 K HN 0.116 nan 8.250 nan 0.000 0.502 116 N N 1.860 120.547 118.700 -0.021 0.000 2.361 116 N HA 0.161 4.901 4.740 0.000 0.000 0.302 116 N C -0.961 174.545 175.510 -0.006 0.000 1.074 116 N CA -0.380 52.664 53.050 -0.010 0.000 0.850 116 N CB 1.613 40.096 38.487 -0.007 0.000 1.228 116 N HN -0.080 nan 8.380 nan 0.000 0.491 117 K N 1.275 121.678 120.400 0.005 0.000 2.319 117 K HA 0.232 4.552 4.320 0.000 0.000 0.265 117 K C 0.054 176.669 176.600 0.025 0.000 1.000 117 K CA -0.102 56.193 56.287 0.014 0.000 0.943 117 K CB 0.707 33.217 32.500 0.017 0.000 0.950 117 K HN 0.224 nan 8.250 nan 0.000 0.485 118 R N 0.733 121.255 120.500 0.035 0.000 2.574 118 R HA 0.207 4.547 4.340 0.000 0.000 0.288 118 R C -0.090 176.251 176.300 0.069 0.000 1.004 118 R CA -0.436 55.698 56.100 0.056 0.000 0.895 118 R CB 1.885 32.218 30.300 0.056 0.000 1.191 118 R HN 0.793 nan 8.270 nan 0.000 0.444 119 T N 0.692 115.292 114.554 0.077 0.000 3.186 119 T HA 0.108 4.458 4.350 0.000 0.000 0.292 119 T C -0.688 174.062 174.700 0.084 0.000 0.915 119 T CA 0.166 62.311 62.100 0.075 0.000 0.902 119 T CB 0.173 69.075 68.868 0.055 0.000 1.192 119 T HN 0.469 nan 8.240 nan 0.000 0.563 120 Q N 0.000 119.859 119.800 0.099 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 120 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481