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 1hpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNVLDGLKYA PSHEWVKHEG SVATIGITDH AQDHLGEVVF VELPEPGVSV DATA SEQUENCE TKGKGFGAVE SVKATSDVNS PISGEVIEVN TGLTGKPGLI NSSPYEDGWM DATA SEQUENCE IKIKPTSPDE LESLLGAKEY TKFCEEEDAA H 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.707 174.600 0.179 0.000 1.055 1 S CA 0.000 58.309 58.200 0.182 0.000 1.107 1 S CB 0.000 63.272 63.200 0.120 0.000 0.593 2 N N 4.311 123.142 118.700 0.219 0.000 2.458 2 N HA 0.026 nan 4.740 nan 0.000 0.270 2 N C -1.884 173.788 175.510 0.269 0.000 1.102 2 N CA 0.548 53.722 53.050 0.208 0.000 0.967 2 N CB 1.054 39.677 38.487 0.227 0.000 1.078 2 N HN -0.384 8.482 8.380 0.234 -0.345 0.471 3 V N 5.082 125.076 119.914 0.133 0.000 2.495 3 V HA 0.454 nan 4.120 nan 0.000 0.298 3 V C -0.527 175.533 176.094 -0.056 0.000 1.031 3 V CA -1.110 61.243 62.300 0.088 0.000 0.871 3 V CB 1.674 33.533 31.823 0.059 0.000 0.988 3 V HN 0.239 8.477 8.190 0.080 0.000 0.432 4 L N 5.181 126.297 121.223 -0.179 0.000 2.307 4 L HA 0.339 nan 4.340 nan 0.000 0.282 4 L C 0.914 177.764 176.870 -0.035 0.000 1.051 4 L CA -0.680 54.026 54.840 -0.223 0.000 0.804 4 L CB 1.241 42.973 42.059 -0.544 0.000 1.197 4 L HN 0.515 8.683 8.230 -0.103 0.000 0.431 5 D N 2.875 123.250 120.400 -0.043 0.000 2.368 5 D HA -0.110 nan 4.640 nan 0.000 0.250 5 D C 0.481 176.786 176.300 0.009 0.000 1.142 5 D CA 1.827 55.830 54.000 0.005 0.000 0.925 5 D CB -0.473 40.321 40.800 -0.010 0.000 0.896 5 D HN 0.648 8.973 8.370 -0.075 0.000 0.525 6 G N -2.744 106.046 108.800 -0.017 0.000 4.750 6 G HA2 0.259 nan 3.960 nan 0.000 0.266 6 G HA3 0.259 nan 3.960 nan 0.000 0.266 6 G C -1.560 173.302 174.900 -0.064 0.000 1.000 6 G CA -0.119 44.959 45.100 -0.037 0.000 0.776 6 G HN -0.636 7.645 8.290 0.021 0.021 0.357 7 L N -1.133 120.040 121.223 -0.084 0.000 2.286 7 L HA 0.693 nan 4.340 nan 0.000 0.265 7 L C -2.072 174.662 176.870 -0.227 0.000 1.012 7 L CA -1.328 53.376 54.840 -0.228 0.000 0.818 7 L CB 2.378 44.127 42.059 -0.516 0.000 1.337 7 L HN -0.929 7.307 8.230 0.009 0.000 0.438 8 K N -2.036 118.187 120.400 -0.295 0.000 2.207 8 K HA 0.542 nan 4.320 nan 0.000 0.255 8 K C -1.637 174.757 176.600 -0.344 0.000 0.941 8 K CA -1.927 54.267 56.287 -0.155 0.000 0.825 8 K CB 2.715 35.179 32.500 -0.060 0.000 1.119 8 K HN 0.096 8.192 8.250 -0.257 0.000 0.430 9 Y N 1.068 121.339 120.300 -0.048 0.000 2.499 9 Y HA 0.529 nan 4.550 nan 0.000 0.347 9 Y C -1.531 174.293 175.900 -0.126 0.000 0.987 9 Y CA -1.729 56.281 58.100 -0.151 0.000 1.044 9 Y CB 4.395 42.606 38.460 -0.415 0.000 1.245 9 Y HN 0.734 9.137 8.280 0.205 0.000 0.461 10 A N 0.827 123.654 122.820 0.011 0.000 2.312 10 A HA 0.599 nan 4.320 nan 0.000 0.328 10 A C -1.803 175.713 177.584 -0.114 0.000 1.158 10 A CA -3.470 48.537 52.037 -0.051 0.000 0.821 10 A CB -0.203 18.770 19.000 -0.044 0.000 1.170 10 A HN 0.669 8.825 8.150 0.010 0.000 0.490 11 P HA -0.272 nan 4.420 nan 0.000 0.217 11 P C -0.696 176.358 177.300 -0.410 0.000 1.148 11 P CA 2.721 65.454 63.100 -0.611 0.000 0.828 11 P CB 0.074 31.418 31.700 -0.594 0.000 0.783 12 S N -4.399 111.171 115.700 -0.216 0.000 2.701 12 S HA -0.059 nan 4.470 nan 0.000 0.220 12 S C -0.222 174.369 174.600 -0.016 0.000 0.954 12 S CA 0.320 58.446 58.200 -0.123 0.000 0.936 12 S CB -0.064 63.123 63.200 -0.020 0.000 0.777 12 S HN 0.068 8.273 8.310 -0.150 0.016 0.518 13 H N -2.791 116.414 119.070 0.226 0.000 2.933 13 H HA -0.299 nan 4.556 nan 0.000 0.301 13 H C -1.520 173.915 175.328 0.178 0.000 1.280 13 H CA 1.042 57.261 56.048 0.283 0.000 1.155 13 H CB -2.685 27.281 29.762 0.340 0.000 1.379 13 H HN 0.233 8.228 8.280 -0.138 0.202 0.419 14 E N -2.424 117.868 120.200 0.153 0.000 2.244 14 E HA 0.683 nan 4.350 nan 0.000 0.266 14 E C -1.722 174.900 176.600 0.036 0.000 0.914 14 E CA -1.461 54.963 56.400 0.039 0.000 0.794 14 E CB 2.445 32.134 29.700 -0.019 0.000 1.210 14 E HN -0.638 7.781 8.360 0.097 0.000 0.414 15 W N -2.591 118.681 121.300 -0.046 0.000 2.719 15 W HA 0.899 nan 4.660 nan 0.000 0.352 15 W C -1.640 174.775 176.519 -0.172 0.000 1.085 15 W CA -1.822 55.367 57.345 -0.259 0.000 1.187 15 W CB 2.583 31.909 29.460 -0.223 0.000 1.417 15 W HN 0.536 8.435 8.180 -0.468 0.000 0.557 16 V N -1.342 118.658 119.914 0.143 0.000 2.709 16 V HA 0.534 nan 4.120 nan 0.000 0.308 16 V C -1.968 174.261 176.094 0.225 0.000 1.062 16 V CA -1.590 60.788 62.300 0.130 0.000 0.901 16 V CB 2.469 34.281 31.823 -0.019 0.000 1.003 16 V HN 0.660 8.828 8.190 -0.037 0.000 0.425 17 K N 5.036 125.619 120.400 0.304 0.000 2.425 17 K HA 0.472 nan 4.320 nan 0.000 0.259 17 K C -2.161 174.531 176.600 0.154 0.000 0.978 17 K CA -1.398 54.996 56.287 0.178 0.000 0.883 17 K CB 2.581 35.196 32.500 0.190 0.000 1.110 17 K HN 0.553 9.007 8.250 0.340 0.000 0.436 18 H N 7.721 126.790 119.070 -0.002 0.000 2.640 18 H HA 0.287 nan 4.556 nan 0.000 0.297 18 H C -0.982 174.329 175.328 -0.030 0.000 1.073 18 H CA -1.558 54.477 56.048 -0.021 0.000 1.305 18 H CB 1.063 30.810 29.762 -0.025 0.000 1.404 18 H HN 0.636 9.006 8.280 0.151 0.000 0.459 19 E N 8.029 128.140 120.200 -0.149 0.000 2.186 19 E HA 0.246 nan 4.350 nan 0.000 0.255 19 E C -0.420 176.024 176.600 -0.259 0.000 0.881 19 E CA -1.098 55.179 56.400 -0.204 0.000 0.752 19 E CB 1.126 30.758 29.700 -0.112 0.000 1.176 19 E HN -0.087 8.252 8.360 -0.035 0.000 0.421 20 G N 6.183 114.767 108.800 -0.359 0.000 2.596 20 G HA2 -0.505 nan 3.960 nan 0.000 0.304 20 G HA3 -0.505 nan 3.960 nan 0.000 0.304 20 G C -0.484 174.308 174.900 -0.180 0.000 1.189 20 G CA 1.619 46.573 45.100 -0.243 0.000 0.986 20 G HN 0.376 8.424 8.290 -0.404 0.000 0.548 21 S N 2.804 118.476 115.700 -0.047 0.000 2.572 21 S HA 0.196 nan 4.470 nan 0.000 0.228 21 S C -0.337 174.297 174.600 0.058 0.000 0.963 21 S CA -0.236 57.990 58.200 0.043 0.000 0.939 21 S CB 0.189 63.397 63.200 0.012 0.000 0.804 21 S HN 0.089 8.365 8.310 -0.057 0.000 0.480 22 V N -5.278 114.665 119.914 0.049 0.000 3.001 22 V HA 0.768 nan 4.120 nan 0.000 0.314 22 V C -2.571 173.592 176.094 0.115 0.000 1.099 22 V CA -2.928 59.396 62.300 0.040 0.000 0.989 22 V CB 3.625 35.433 31.823 -0.026 0.000 1.040 22 V HN -0.527 7.611 8.190 0.007 0.055 0.434 23 A N 0.129 122.982 122.820 0.056 0.000 2.398 23 A HA 0.715 nan 4.320 nan 0.000 0.301 23 A C -1.971 175.606 177.584 -0.013 0.000 1.041 23 A CA -1.166 50.906 52.037 0.057 0.000 0.711 23 A CB 2.814 21.806 19.000 -0.013 0.000 1.240 23 A HN 0.396 8.547 8.150 0.002 0.000 0.420 24 T N 5.355 119.924 114.554 0.026 0.000 2.824 24 T HA 0.812 nan 4.350 nan 0.000 0.280 24 T C -1.352 173.308 174.700 -0.067 0.000 0.995 24 T CA -0.399 61.712 62.100 0.018 0.000 1.009 24 T CB 0.958 69.884 68.868 0.098 0.000 0.955 24 T HN 0.573 8.866 8.240 0.089 0.000 0.452 25 I N 4.755 125.152 120.570 -0.289 0.000 2.569 25 I HA 0.746 nan 4.170 nan 0.000 0.296 25 I C -1.728 173.830 176.117 -0.932 0.000 1.028 25 I CA -1.535 59.386 61.300 -0.632 0.000 1.082 25 I CB 3.533 41.282 38.000 -0.418 0.000 1.264 25 I HN 0.628 8.753 8.210 -0.141 0.000 0.429 26 G N 2.864 110.696 108.800 -1.614 0.000 2.682 26 G HA2 0.625 nan 3.960 nan 0.000 0.303 26 G HA3 0.625 nan 3.960 nan 0.000 0.303 26 G C -2.719 171.717 174.900 -0.773 0.000 1.341 26 G CA -0.745 43.743 45.100 -1.020 0.000 0.784 26 G HN -0.307 6.820 8.290 -1.938 0.000 0.497 27 I N -5.747 114.716 120.570 -0.178 0.000 2.707 27 I HA 0.946 nan 4.170 nan 0.000 0.309 27 I C -0.457 175.829 176.117 0.281 0.000 1.001 27 I CA -2.511 58.819 61.300 0.050 0.000 1.129 27 I CB 2.979 41.023 38.000 0.073 0.000 1.308 27 I HN 0.220 8.421 8.210 -0.014 0.000 0.466 28 T N -2.573 112.201 114.554 0.366 0.000 2.788 28 T HA 0.107 nan 4.350 nan 0.000 0.280 28 T C 0.747 175.516 174.700 0.116 0.000 0.984 28 T CA -0.601 61.703 62.100 0.340 0.000 0.972 28 T CB 1.146 70.372 68.868 0.596 0.000 1.039 28 T HN 0.185 8.644 8.240 0.365 0.000 0.530 29 D N 1.527 121.949 120.400 0.036 0.000 2.144 29 D HA -0.303 nan 4.640 nan 0.000 0.199 29 D C 1.011 177.432 176.300 0.202 0.000 0.984 29 D CA 3.588 57.641 54.000 0.088 0.000 0.834 29 D CB 0.215 41.137 40.800 0.203 0.000 0.955 29 D HN -0.079 8.332 8.370 0.068 0.000 0.465 30 H N -0.067 119.121 119.070 0.196 0.000 2.353 30 H HA -0.238 nan 4.556 nan 0.000 0.300 30 H C 1.427 176.780 175.328 0.041 0.000 1.090 30 H CA 3.393 59.507 56.048 0.109 0.000 1.327 30 H CB 0.158 29.928 29.762 0.014 0.000 1.383 30 H HN 0.022 8.569 8.280 0.478 0.020 0.508 31 A N -1.679 121.282 122.820 0.235 0.000 1.858 31 A HA -0.408 nan 4.320 nan 0.000 0.216 31 A C 2.051 179.705 177.584 0.118 0.000 1.190 31 A CA 3.208 55.340 52.037 0.158 0.000 0.617 31 A CB -0.682 18.450 19.000 0.220 0.000 0.827 31 A HN -0.430 7.827 8.150 0.321 0.086 0.443 32 Q N -2.114 117.744 119.800 0.097 0.000 2.119 32 Q HA -0.344 nan 4.340 nan 0.000 0.201 32 Q C 2.026 178.053 176.000 0.044 0.000 0.972 32 Q CA 2.498 58.337 55.803 0.060 0.000 0.847 32 Q CB -0.742 28.018 28.738 0.038 0.000 0.903 32 Q HN -0.151 8.182 8.270 0.105 0.000 0.433 33 D N -0.499 119.928 120.400 0.046 0.000 2.144 33 D HA -0.223 nan 4.640 nan 0.000 0.200 33 D C 1.987 178.246 176.300 -0.069 0.000 0.978 33 D CA 2.492 56.489 54.000 -0.006 0.000 0.833 33 D CB 0.066 40.866 40.800 -0.000 0.000 0.961 33 D HN -0.405 7.992 8.370 0.069 0.014 0.470 34 H N -2.182 116.808 119.070 -0.134 0.000 2.482 34 H HA -0.044 nan 4.556 nan 0.000 0.286 34 H C 1.647 176.949 175.328 -0.043 0.000 1.017 34 H CA 2.164 58.143 56.048 -0.116 0.000 1.322 34 H CB 0.604 30.270 29.762 -0.160 0.000 1.426 34 H HN -0.571 7.780 8.280 0.152 0.021 0.546 35 L N -3.499 117.772 121.223 0.080 0.000 2.179 35 L HA -0.195 nan 4.340 nan 0.000 0.208 35 L C -0.023 176.859 176.870 0.020 0.000 1.096 35 L CA 1.340 56.212 54.840 0.054 0.000 0.779 35 L CB 0.796 42.887 42.059 0.054 0.000 0.922 35 L HN -0.521 7.656 8.230 0.084 0.104 0.443 36 G N -2.426 106.377 108.800 0.004 0.000 2.587 36 G HA2 -0.377 nan 3.960 nan 0.000 0.212 36 G HA3 -0.377 nan 3.960 nan 0.000 0.212 36 G C -2.169 172.734 174.900 0.005 0.000 1.327 36 G CA -0.896 44.199 45.100 -0.008 0.000 0.898 36 G HN -0.679 7.615 8.290 0.008 0.000 0.551 37 E N 1.682 121.884 120.200 0.004 0.000 2.415 37 E HA -0.176 nan 4.350 nan 0.000 0.260 37 E C -0.491 176.120 176.600 0.019 0.000 1.016 37 E CA 0.546 56.952 56.400 0.010 0.000 0.924 37 E CB 0.313 30.018 29.700 0.009 0.000 0.961 37 E HN -0.125 8.234 8.360 -0.001 0.000 0.459 38 V N 7.631 127.558 119.914 0.020 0.000 2.432 38 V HA 0.053 nan 4.120 nan 0.000 0.271 38 V C 0.163 176.280 176.094 0.039 0.000 1.046 38 V CA 0.637 62.953 62.300 0.027 0.000 0.945 38 V CB -0.385 31.446 31.823 0.013 0.000 0.992 38 V HN 0.304 8.889 8.190 0.016 -0.385 0.471 39 V N 3.439 123.394 119.914 0.068 0.000 3.645 39 V HA 0.449 nan 4.120 nan 0.000 0.275 39 V C -0.676 175.548 176.094 0.216 0.000 1.356 39 V CA -0.847 61.514 62.300 0.101 0.000 1.051 39 V CB 0.923 32.790 31.823 0.074 0.000 0.828 39 V HN 0.551 8.783 8.190 0.070 0.000 0.441 40 F N -0.071 119.866 119.950 -0.023 0.000 2.703 40 F HA 0.167 nan 4.527 nan 0.000 0.308 40 F C -2.673 173.105 175.800 -0.035 0.000 1.126 40 F CA -0.175 57.808 58.000 -0.028 0.000 0.959 40 F CB 3.952 42.937 39.000 -0.025 0.000 1.297 40 F HN -0.675 7.719 8.300 0.156 0.000 0.441 41 V N 3.043 122.562 119.914 -0.659 0.000 2.760 41 V HA 0.478 nan 4.120 nan 0.000 0.309 41 V C -1.798 173.958 176.094 -0.564 0.000 1.077 41 V CA -1.365 60.678 62.300 -0.428 0.000 0.910 41 V CB 2.864 34.498 31.823 -0.316 0.000 1.008 41 V HN 0.141 7.448 8.190 -1.472 0.000 0.424 42 E N 5.735 125.771 120.200 -0.274 0.000 2.165 42 E HA 0.423 nan 4.350 nan 0.000 0.266 42 E C -1.469 175.061 176.600 -0.117 0.000 0.889 42 E CA -1.335 54.962 56.400 -0.171 0.000 0.756 42 E CB 2.414 32.091 29.700 -0.038 0.000 1.131 42 E HN 0.507 8.750 8.360 -0.195 0.000 0.411 43 L N 3.302 124.478 121.223 -0.079 0.000 2.319 43 L HA 0.570 nan 4.340 nan 0.000 0.267 43 L C -1.604 175.294 176.870 0.046 0.000 1.011 43 L CA -2.919 51.926 54.840 0.007 0.000 0.818 43 L CB 0.795 42.834 42.059 -0.034 0.000 1.316 43 L HN 0.330 8.504 8.230 -0.093 0.000 0.432 44 P HA 0.143 nan 4.420 nan 0.000 0.277 44 P C -2.002 175.320 177.300 0.038 0.000 1.276 44 P CA -0.384 62.763 63.100 0.078 0.000 0.788 44 P CB 0.975 32.742 31.700 0.110 0.000 1.114 45 E N -1.376 118.841 120.200 0.030 0.000 2.242 45 E HA 0.408 nan 4.350 nan 0.000 0.275 45 E C -2.147 174.462 176.600 0.016 0.000 1.002 45 E CA -2.810 53.601 56.400 0.019 0.000 0.841 45 E CB 0.074 29.785 29.700 0.018 0.000 1.109 45 E HN 0.205 8.585 8.360 0.034 0.000 0.394 46 P HA -0.291 nan 4.420 nan 0.000 0.265 46 P C -0.282 177.023 177.300 0.008 0.000 1.193 46 P CA 0.727 63.835 63.100 0.013 0.000 0.765 46 P CB 0.149 31.860 31.700 0.019 0.000 0.823 47 G N 2.680 111.481 108.800 0.002 0.000 2.217 47 G HA2 -0.472 nan 3.960 nan 0.000 0.246 47 G HA3 -0.472 nan 3.960 nan 0.000 0.246 47 G C -0.485 174.414 174.900 -0.002 0.000 0.990 47 G CA 0.015 45.115 45.100 -0.000 0.000 0.627 47 G HN 0.435 8.612 8.290 -0.000 0.112 0.522 48 V N 0.686 120.600 119.914 -0.001 0.000 2.881 48 V HA 0.061 nan 4.120 nan 0.000 0.303 48 V C -0.527 175.561 176.094 -0.009 0.000 1.070 48 V CA 0.180 62.481 62.300 0.001 0.000 1.074 48 V CB 1.463 33.293 31.823 0.012 0.000 1.012 48 V HN -0.712 7.397 8.190 0.001 0.082 0.482 49 S N 3.525 119.221 115.700 -0.006 0.000 2.541 49 S HA 0.638 nan 4.470 nan 0.000 0.283 49 S C -1.377 173.217 174.600 -0.010 0.000 1.196 49 S CA -0.320 57.871 58.200 -0.015 0.000 1.062 49 S CB 0.981 64.175 63.200 -0.010 0.000 1.009 49 S HN -0.161 8.150 8.310 0.001 0.000 0.502 50 V N 0.200 120.098 119.914 -0.028 0.000 2.919 50 V HA 0.564 nan 4.120 nan 0.000 0.316 50 V C -1.959 174.126 176.094 -0.016 0.000 1.077 50 V CA -2.991 59.301 62.300 -0.013 0.000 0.977 50 V CB 3.684 35.465 31.823 -0.071 0.000 1.039 50 V HN 0.570 8.733 8.190 -0.044 0.000 0.441 51 T N 2.518 117.076 114.554 0.007 0.000 2.861 51 T HA 0.335 nan 4.350 nan 0.000 0.287 51 T C -1.272 173.430 174.700 0.005 0.000 1.003 51 T CA -0.795 61.304 62.100 -0.001 0.000 0.977 51 T CB 2.144 71.015 68.868 0.005 0.000 0.996 51 T HN 0.062 8.322 8.240 0.034 0.000 0.448 52 K N 5.473 125.865 120.400 -0.012 0.000 2.511 52 K HA -0.581 nan 4.320 nan 0.000 0.277 52 K C 1.334 177.934 176.600 0.001 0.000 1.025 52 K CA 1.701 57.980 56.287 -0.013 0.000 1.112 52 K CB 0.247 32.732 32.500 -0.025 0.000 0.859 52 K HN 0.340 8.577 8.250 -0.021 0.000 0.485 53 G N 5.595 114.401 108.800 0.010 0.000 2.184 53 G HA2 -0.460 nan 3.960 nan 0.000 0.264 53 G HA3 -0.460 nan 3.960 nan 0.000 0.264 53 G C -0.533 174.379 174.900 0.021 0.000 0.975 53 G CA 0.754 45.861 45.100 0.011 0.000 0.642 53 G HN 0.883 9.182 8.290 0.014 0.000 0.536 54 K N 1.341 121.763 120.400 0.036 0.000 2.156 54 K HA 0.342 nan 4.320 nan 0.000 0.250 54 K C -0.687 175.952 176.600 0.066 0.000 0.955 54 K CA -1.940 54.370 56.287 0.038 0.000 0.855 54 K CB 1.605 34.127 32.500 0.035 0.000 1.101 54 K HN -0.244 7.965 8.250 0.042 0.066 0.434 55 G N 0.475 109.292 108.800 0.030 0.000 2.432 55 G HA2 0.161 nan 3.960 nan 0.000 0.257 55 G HA3 0.161 nan 3.960 nan 0.000 0.257 55 G C -0.770 174.158 174.900 0.047 0.000 1.238 55 G CA -0.074 45.016 45.100 -0.016 0.000 0.838 55 G HN 0.035 8.334 8.290 0.016 0.000 0.547 56 F N 1.062 120.994 119.950 -0.029 0.000 2.746 56 F HA 0.589 nan 4.527 nan 0.000 0.313 56 F C -0.810 174.969 175.800 -0.034 0.000 1.095 56 F CA -1.244 56.737 58.000 -0.032 0.000 1.224 56 F CB 1.488 40.463 39.000 -0.041 0.000 1.060 56 F HN 0.438 8.505 8.300 -0.388 0.000 0.584 57 G N -1.537 106.904 108.800 -0.597 0.000 2.490 57 G HA2 0.159 nan 3.960 nan 0.000 0.308 57 G HA3 0.159 nan 3.960 nan 0.000 0.308 57 G C -3.304 171.362 174.900 -0.390 0.000 1.286 57 G CA 0.488 45.342 45.100 -0.409 0.000 0.825 57 G HN -0.890 6.965 8.290 -0.726 0.000 0.479 58 A N -2.975 119.689 122.820 -0.260 0.000 2.594 58 A HA 0.880 nan 4.320 nan 0.000 0.295 58 A C -2.453 175.054 177.584 -0.127 0.000 1.071 58 A CA -0.581 51.354 52.037 -0.171 0.000 0.685 58 A CB 3.288 22.241 19.000 -0.078 0.000 1.285 58 A HN -0.103 7.912 8.150 -0.225 0.000 0.405 59 V N 0.865 120.729 119.914 -0.085 0.000 2.495 59 V HA 0.578 nan 4.120 nan 0.000 0.298 59 V C -1.525 174.573 176.094 0.006 0.000 1.031 59 V CA -0.884 61.388 62.300 -0.047 0.000 0.871 59 V CB 2.460 34.257 31.823 -0.044 0.000 0.988 59 V HN 0.658 8.800 8.190 -0.080 0.000 0.432 60 E N 6.324 126.553 120.200 0.048 0.000 2.176 60 E HA 0.730 nan 4.350 nan 0.000 0.267 60 E C -1.507 175.131 176.600 0.062 0.000 0.893 60 E CA -1.852 54.590 56.400 0.071 0.000 0.761 60 E CB 3.101 32.876 29.700 0.125 0.000 1.133 60 E HN 0.698 9.089 8.360 0.051 0.000 0.409 61 S N 4.160 119.886 115.700 0.043 0.000 2.745 61 S HA 0.740 nan 4.470 nan 0.000 0.292 61 S C 1.275 175.892 174.600 0.028 0.000 1.127 61 S CA -1.553 56.667 58.200 0.034 0.000 1.007 61 S CB 2.044 65.261 63.200 0.027 0.000 1.165 61 S HN 0.560 8.892 8.310 0.037 0.000 0.544 62 V N -7.444 112.481 119.914 0.019 0.000 2.594 62 V HA -0.104 nan 4.120 nan 0.000 0.253 62 V C 0.761 176.859 176.094 0.007 0.000 1.069 62 V CA 2.628 64.934 62.300 0.011 0.000 1.082 62 V CB -0.545 31.282 31.823 0.006 0.000 0.680 62 V HN 0.188 8.389 8.190 0.018 0.000 0.469 63 K N -2.690 117.715 120.400 0.010 0.000 2.370 63 K HA 0.096 nan 4.320 nan 0.000 0.194 63 K C -0.285 176.322 176.600 0.012 0.000 1.070 63 K CA -0.055 56.237 56.287 0.008 0.000 0.998 63 K CB 1.400 33.904 32.500 0.007 0.000 0.911 63 K HN -0.428 7.791 8.250 0.013 0.039 0.533 64 A N -0.355 122.476 122.820 0.018 0.000 2.608 64 A HA 0.248 nan 4.320 nan 0.000 0.292 64 A C -2.406 175.192 177.584 0.024 0.000 1.066 64 A CA 0.033 52.082 52.037 0.020 0.000 0.676 64 A CB 2.025 21.040 19.000 0.025 0.000 1.277 64 A HN -0.767 7.395 8.150 0.020 0.000 0.413 65 T N 1.870 116.436 114.554 0.020 0.000 2.799 65 T HA 0.544 nan 4.350 nan 0.000 0.286 65 T C -0.977 173.730 174.700 0.013 0.000 0.973 65 T CA -0.148 61.963 62.100 0.018 0.000 1.035 65 T CB 0.462 69.338 68.868 0.014 0.000 0.932 65 T HN 0.237 8.487 8.240 0.018 0.000 0.469 66 S N 4.755 120.458 115.700 0.004 0.000 2.659 66 S HA 0.293 nan 4.470 nan 0.000 0.312 66 S C -1.627 172.948 174.600 -0.042 0.000 1.114 66 S CA -0.937 57.262 58.200 -0.000 0.000 1.063 66 S CB 1.679 64.892 63.200 0.021 0.000 0.996 66 S HN 0.769 9.080 8.310 0.002 0.000 0.478 67 D N 7.466 127.834 120.400 -0.054 0.000 2.304 67 D HA 0.335 nan 4.640 nan 0.000 0.250 67 D C -0.445 175.766 176.300 -0.148 0.000 1.107 67 D CA 0.024 53.957 54.000 -0.112 0.000 0.885 67 D CB 0.949 41.698 40.800 -0.084 0.000 1.192 67 D HN 0.151 8.503 8.370 -0.029 0.000 0.436 68 V N -1.086 118.648 119.914 -0.301 0.000 2.398 68 V HA 0.356 nan 4.120 nan 0.000 0.286 68 V C -0.816 175.066 176.094 -0.354 0.000 1.026 68 V CA -2.823 59.272 62.300 -0.342 0.000 0.868 68 V CB 0.959 32.476 31.823 -0.510 0.000 0.982 68 V HN 0.438 8.391 8.190 -0.395 0.000 0.443 69 N N 5.468 124.121 118.700 -0.079 0.000 2.498 69 N HA 0.410 nan 4.740 nan 0.000 0.287 69 N C -1.112 174.547 175.510 0.248 0.000 1.097 69 N CA -1.149 51.936 53.050 0.058 0.000 0.973 69 N CB 1.439 39.946 38.487 0.034 0.000 1.153 69 N HN -0.142 8.382 8.380 -0.040 -0.168 0.472 70 S N 2.047 117.935 115.700 0.315 0.000 2.531 70 S HA 0.327 nan 4.470 nan 0.000 0.279 70 S C 0.139 174.769 174.600 0.050 0.000 1.305 70 S CA -2.398 55.916 58.200 0.190 0.000 1.058 70 S CB 0.901 64.138 63.200 0.062 0.000 0.899 70 S HN 0.507 8.869 8.310 0.251 0.099 0.493 71 P HA 0.051 nan 4.420 nan 0.000 0.229 71 P C -1.364 175.903 177.300 -0.055 0.000 1.160 71 P CA 1.133 64.211 63.100 -0.036 0.000 0.777 71 P CB 0.206 31.873 31.700 -0.055 0.000 0.814 72 I N -8.444 112.081 120.570 -0.074 0.000 3.279 72 I HA 0.512 nan 4.170 nan 0.000 0.315 72 I C -2.354 173.715 176.117 -0.079 0.000 1.187 72 I CA -2.325 58.927 61.300 -0.081 0.000 0.953 72 I CB 3.410 41.343 38.000 -0.111 0.000 1.279 72 I HN -0.918 7.199 8.210 -0.086 0.042 0.465 73 S N -0.014 115.643 115.700 -0.071 0.000 2.585 73 S HA 0.617 nan 4.470 nan 0.000 0.277 73 S C -0.596 173.960 174.600 -0.072 0.000 1.241 73 S CA -0.440 57.723 58.200 -0.061 0.000 1.041 73 S CB 1.073 64.247 63.200 -0.044 0.000 0.987 73 S HN 0.270 8.894 8.310 -0.072 -0.357 0.512 74 G N 1.256 110.016 108.800 -0.067 0.000 2.321 74 G HA2 0.133 nan 3.960 nan 0.000 0.296 74 G HA3 0.133 nan 3.960 nan 0.000 0.296 74 G C -3.577 171.288 174.900 -0.058 0.000 1.287 74 G CA 0.673 45.733 45.100 -0.066 0.000 0.846 74 G HN 0.252 8.507 8.290 -0.058 0.000 0.508 75 E N -0.931 119.238 120.200 -0.051 0.000 2.176 75 E HA 0.661 nan 4.350 nan 0.000 0.267 75 E C -0.615 175.956 176.600 -0.048 0.000 0.893 75 E CA -2.443 53.933 56.400 -0.041 0.000 0.761 75 E CB 3.103 32.787 29.700 -0.027 0.000 1.133 75 E HN -0.257 8.073 8.360 -0.051 0.000 0.409 76 V N 6.326 126.211 119.914 -0.048 0.000 2.529 76 V HA 0.031 nan 4.120 nan 0.000 0.292 76 V C 0.468 176.552 176.094 -0.017 0.000 1.028 76 V CA 1.940 64.213 62.300 -0.045 0.000 1.074 76 V CB -0.896 30.903 31.823 -0.040 0.000 0.958 76 V HN 0.901 9.066 8.190 -0.042 0.000 0.481 77 I N 2.580 123.145 120.570 -0.008 0.000 4.124 77 I HA 0.425 nan 4.170 nan 0.000 0.311 77 I C -0.012 176.123 176.117 0.031 0.000 1.259 77 I CA 0.864 62.167 61.300 0.005 0.000 1.315 77 I CB 2.016 40.012 38.000 -0.006 0.000 1.223 77 I HN 0.823 9.025 8.210 -0.014 0.000 0.441 78 E N -1.064 119.174 120.200 0.063 0.000 2.314 78 E HA 0.301 nan 4.350 nan 0.000 0.272 78 E C -2.317 174.424 176.600 0.234 0.000 0.884 78 E CA -1.544 54.940 56.400 0.140 0.000 0.753 78 E CB 4.724 34.514 29.700 0.151 0.000 1.213 78 E HN -0.677 7.714 8.360 0.053 0.000 0.432 79 V N 2.053 122.086 119.914 0.199 0.000 2.604 79 V HA 0.356 nan 4.120 nan 0.000 0.305 79 V C -0.839 175.198 176.094 -0.095 0.000 1.043 79 V CA -1.666 60.675 62.300 0.069 0.000 0.888 79 V CB 3.410 35.240 31.823 0.012 0.000 0.995 79 V HN 0.192 8.487 8.190 0.176 0.000 0.429 80 N N 7.110 125.468 118.700 -0.570 0.000 2.498 80 N HA 0.066 nan 4.740 nan 0.000 0.277 80 N C 1.583 176.857 175.510 -0.394 0.000 1.208 80 N CA -0.217 52.309 53.050 -0.874 0.000 1.029 80 N CB -0.278 37.295 38.487 -1.525 0.000 1.403 80 N HN 0.302 8.340 8.380 -0.569 0.000 0.500 81 T N 0.987 115.426 114.554 -0.192 0.000 3.007 81 T HA -0.082 nan 4.350 nan 0.000 0.270 81 T C 1.481 176.106 174.700 -0.125 0.000 1.107 81 T CA 2.351 64.376 62.100 -0.125 0.000 1.118 81 T CB -0.462 68.375 68.868 -0.050 0.000 0.889 81 T HN -0.047 8.122 8.240 -0.119 0.000 0.506 82 G N 1.956 110.672 108.800 -0.139 0.000 2.448 82 G HA2 -0.241 nan 3.960 nan 0.000 0.219 82 G HA3 -0.241 nan 3.960 nan 0.000 0.219 82 G C 0.821 175.643 174.900 -0.130 0.000 1.127 82 G CA 1.533 46.570 45.100 -0.105 0.000 0.766 82 G HN -0.249 8.081 8.290 -0.171 -0.142 0.552 83 L N -1.180 119.923 121.223 -0.200 0.000 2.201 83 L HA -0.263 nan 4.340 nan 0.000 0.212 83 L C 1.087 177.846 176.870 -0.185 0.000 1.105 83 L CA 2.026 56.749 54.840 -0.195 0.000 0.775 83 L CB -0.244 41.665 42.059 -0.251 0.000 0.913 83 L HN -0.723 7.441 8.230 -0.266 -0.093 0.440 84 T N -5.315 109.127 114.554 -0.187 0.000 2.746 84 T HA -0.103 nan 4.350 nan 0.000 0.267 84 T C 1.366 176.020 174.700 -0.076 0.000 1.039 84 T CA 1.980 63.964 62.100 -0.194 0.000 1.142 84 T CB 0.148 68.933 68.868 -0.138 0.000 0.866 84 T HN -0.614 7.493 8.240 -0.173 0.029 0.444 85 G N 0.824 109.596 108.800 -0.046 0.000 2.603 85 G HA2 -0.000 nan 3.960 nan 0.000 0.214 85 G HA3 -0.000 nan 3.960 nan 0.000 0.214 85 G C 0.071 174.968 174.900 -0.006 0.000 1.140 85 G CA 0.104 45.202 45.100 -0.004 0.000 0.800 85 G HN -0.352 7.900 8.290 -0.064 0.000 0.533 86 K N 0.955 121.335 120.400 -0.033 0.000 3.022 86 K HA 0.593 nan 4.320 nan 0.000 0.178 86 K C -2.032 174.544 176.600 -0.039 0.000 1.089 86 K CA -3.232 53.041 56.287 -0.024 0.000 0.916 86 K CB 0.740 33.226 32.500 -0.023 0.000 1.159 86 K HN -0.524 7.576 8.250 -0.062 0.113 0.592 87 P HA -0.099 nan 4.420 nan 0.000 0.221 87 P C 0.939 178.223 177.300 -0.027 0.000 1.145 87 P CA 1.744 64.813 63.100 -0.052 0.000 0.795 87 P CB -0.029 31.656 31.700 -0.024 0.000 0.775 88 G N -2.010 106.786 108.800 -0.007 0.000 2.470 88 G HA2 -0.246 nan 3.960 nan 0.000 0.220 88 G HA3 -0.246 nan 3.960 nan 0.000 0.220 88 G C 0.856 175.757 174.900 0.002 0.000 1.121 88 G CA 1.192 46.293 45.100 0.003 0.000 0.766 88 G HN 0.214 8.456 8.290 -0.002 0.047 0.553 89 L N 1.023 122.243 121.223 -0.006 0.000 2.261 89 L HA -0.404 nan 4.340 nan 0.000 0.216 89 L C 1.904 178.782 176.870 0.012 0.000 1.114 89 L CA 2.391 57.233 54.840 0.004 0.000 0.777 89 L CB -0.372 41.681 42.059 -0.010 0.000 0.910 89 L HN -0.346 7.835 8.230 -0.018 0.038 0.440 90 I N -2.161 118.408 120.570 -0.001 0.000 2.315 90 I HA -0.499 nan 4.170 nan 0.000 0.248 90 I C 0.877 177.003 176.117 0.015 0.000 1.117 90 I CA 3.448 64.754 61.300 0.010 0.000 1.404 90 I CB -0.369 37.628 38.000 -0.005 0.000 1.071 90 I HN -0.268 7.901 8.210 -0.016 0.032 0.419 91 N N -2.121 116.587 118.700 0.013 0.000 2.250 91 N HA -0.129 nan 4.740 nan 0.000 0.181 91 N C 1.261 176.782 175.510 0.019 0.000 1.017 91 N CA 2.372 55.432 53.050 0.015 0.000 0.866 91 N CB 0.602 39.097 38.487 0.014 0.000 0.985 91 N HN -0.415 7.863 8.380 0.010 0.107 0.429 92 S N -2.083 113.631 115.700 0.023 0.000 2.446 92 S HA -0.039 nan 4.470 nan 0.000 0.225 92 S C 0.754 175.380 174.600 0.044 0.000 1.016 92 S CA 1.941 60.160 58.200 0.032 0.000 0.943 92 S CB 0.962 64.180 63.200 0.030 0.000 0.786 92 S HN -0.285 8.037 8.310 0.021 0.000 0.508 93 S N 0.813 116.542 115.700 0.048 0.000 2.407 93 S HA 0.538 nan 4.470 nan 0.000 0.166 93 S C -1.834 172.810 174.600 0.074 0.000 1.445 93 S CA -3.039 55.205 58.200 0.073 0.000 1.260 93 S CB 0.255 63.509 63.200 0.089 0.000 1.401 93 S HN -0.220 8.009 8.310 0.040 0.105 0.379 94 P HA -0.047 nan 4.420 nan 0.000 0.220 94 P C 0.595 177.952 177.300 0.095 0.000 1.148 94 P CA 1.928 65.006 63.100 -0.037 0.000 0.803 94 P CB 0.183 31.735 31.700 -0.247 0.000 0.782 95 Y N -5.347 115.026 120.300 0.122 0.000 2.478 95 Y HA -0.015 nan 4.550 nan 0.000 0.261 95 Y C 0.317 176.157 175.900 -0.101 0.000 1.127 95 Y CA 0.434 58.390 58.100 -0.240 0.000 1.288 95 Y CB -0.099 38.114 38.460 -0.413 0.000 1.084 95 Y HN -0.237 7.997 8.280 -0.009 0.041 0.530 96 E N -2.311 118.025 120.200 0.226 0.000 2.907 96 E HA 0.141 nan 4.350 nan 0.000 0.197 96 E C 1.347 178.160 176.600 0.355 0.000 1.150 96 E CA 0.346 56.878 56.400 0.219 0.000 1.134 96 E CB 1.571 31.356 29.700 0.141 0.000 2.214 96 E HN -0.766 7.731 8.360 0.228 0.000 0.541 97 D N -0.481 120.076 120.400 0.261 0.000 2.317 97 D HA -0.056 nan 4.640 nan 0.000 0.211 97 D C 1.573 177.971 176.300 0.163 0.000 0.966 97 D CA 1.910 56.056 54.000 0.243 0.000 0.876 97 D CB 0.121 41.002 40.800 0.135 0.000 0.927 97 D HN 0.180 8.665 8.370 0.191 0.000 0.519 98 G N -1.786 107.123 108.800 0.181 0.000 3.262 98 G HA2 0.171 nan 3.960 nan 0.000 0.228 98 G HA3 0.171 nan 3.960 nan 0.000 0.228 98 G C -0.367 174.624 174.900 0.151 0.000 1.197 98 G CA -0.621 44.534 45.100 0.093 0.000 0.819 98 G HN -0.111 8.278 8.290 0.224 0.036 0.531 99 W N -2.272 119.158 121.300 0.215 0.000 2.148 99 W HA -0.196 nan 4.660 nan 0.000 0.347 99 W C -1.926 174.612 176.519 0.031 0.000 1.288 99 W CA -0.150 57.304 57.345 0.183 0.000 1.252 99 W CB -0.080 29.528 29.460 0.247 0.000 1.156 99 W HN -1.024 7.351 8.180 0.462 0.082 0.580 100 M N -0.462 119.163 119.600 0.040 0.000 2.906 100 M HA 0.215 nan 4.480 nan 0.000 0.252 100 M C -0.335 175.943 176.300 -0.037 0.000 1.359 100 M CA 2.179 57.404 55.300 -0.125 0.000 1.239 100 M CB 3.349 35.963 32.600 0.023 0.000 1.229 100 M HN 0.395 8.752 8.290 0.112 0.000 0.547 101 I N -7.275 113.394 120.570 0.164 0.000 3.095 101 I HA 0.753 nan 4.170 nan 0.000 0.310 101 I C -2.469 173.768 176.117 0.200 0.000 1.196 101 I CA -1.753 59.645 61.300 0.165 0.000 0.985 101 I CB 3.849 41.748 38.000 -0.168 0.000 1.250 101 I HN -0.621 7.668 8.210 0.131 0.000 0.446 102 K N 0.079 120.557 120.400 0.130 0.000 2.378 102 K HA 0.844 nan 4.320 nan 0.000 0.252 102 K C -1.864 174.709 176.600 -0.044 0.000 0.931 102 K CA -1.169 55.110 56.287 -0.014 0.000 0.794 102 K CB 3.785 36.236 32.500 -0.082 0.000 1.181 102 K HN 0.498 8.842 8.250 0.155 0.000 0.425 103 I N 2.568 123.095 120.570 -0.071 0.000 2.785 103 I HA 0.477 nan 4.170 nan 0.000 0.302 103 I C -2.128 173.959 176.117 -0.050 0.000 1.069 103 I CA -2.232 59.022 61.300 -0.077 0.000 1.045 103 I CB 4.757 42.681 38.000 -0.127 0.000 1.236 103 I HN 0.900 9.069 8.210 -0.069 0.000 0.429 104 K N 5.569 125.943 120.400 -0.043 0.000 2.264 104 K HA 0.497 nan 4.320 nan 0.000 0.277 104 K C -2.369 174.206 176.600 -0.040 0.000 1.067 104 K CA -2.900 53.370 56.287 -0.027 0.000 0.900 104 K CB -0.008 32.479 32.500 -0.021 0.000 1.124 104 K HN 0.349 8.571 8.250 -0.047 0.000 0.469 105 P HA -0.025 nan 4.420 nan 0.000 0.266 105 P C -0.853 176.414 177.300 -0.056 0.000 1.215 105 P CA 0.312 63.366 63.100 -0.078 0.000 0.763 105 P CB -0.160 31.459 31.700 -0.135 0.000 0.806 106 T N 0.939 115.460 114.554 -0.054 0.000 3.051 106 T HA 0.028 nan 4.350 nan 0.000 0.255 106 T C 0.782 175.459 174.700 -0.038 0.000 1.085 106 T CA 0.542 62.618 62.100 -0.038 0.000 1.109 106 T CB 0.331 69.179 68.868 -0.034 0.000 0.921 106 T HN 0.264 8.360 8.240 -0.061 0.108 0.488 107 S N 2.161 117.830 115.700 -0.051 0.000 2.112 107 S HA 0.575 nan 4.470 nan 0.000 0.151 107 S C -1.661 172.901 174.600 -0.064 0.000 1.723 107 S CA -3.129 55.043 58.200 -0.046 0.000 1.263 107 S CB 0.079 63.255 63.200 -0.040 0.000 1.194 107 S HN -0.454 7.819 8.310 -0.061 0.000 0.419 108 P HA 0.012 nan 4.420 nan 0.000 0.225 108 P C 0.157 177.402 177.300 -0.091 0.000 1.148 108 P CA 1.594 64.627 63.100 -0.112 0.000 0.779 108 P CB -0.070 31.580 31.700 -0.083 0.000 0.780 109 D N -2.414 117.954 120.400 -0.053 0.000 2.363 109 D HA -0.121 nan 4.640 nan 0.000 0.226 109 D C 1.805 178.078 176.300 -0.044 0.000 1.020 109 D CA 1.175 55.151 54.000 -0.040 0.000 0.892 109 D CB -1.838 38.948 40.800 -0.022 0.000 0.900 109 D HN 0.322 8.630 8.370 -0.044 0.036 0.531 110 E N 1.040 121.206 120.200 -0.056 0.000 2.265 110 E HA -0.270 nan 4.350 nan 0.000 0.196 110 E C 2.167 178.733 176.600 -0.058 0.000 0.996 110 E CA 2.284 58.652 56.400 -0.053 0.000 0.832 110 E CB -0.372 29.292 29.700 -0.060 0.000 0.756 110 E HN -0.099 8.177 8.360 -0.064 0.046 0.491 111 L N -1.759 119.419 121.223 -0.076 0.000 2.450 111 L HA -0.292 nan 4.340 nan 0.000 0.224 111 L C 1.980 178.830 176.870 -0.032 0.000 1.149 111 L CA 2.117 56.916 54.840 -0.068 0.000 0.816 111 L CB -0.444 41.555 42.059 -0.100 0.000 0.932 111 L HN -0.528 7.613 8.230 -0.092 0.034 0.449 112 E N -0.923 119.262 120.200 -0.025 0.000 2.106 112 E HA -0.215 nan 4.350 nan 0.000 0.192 112 E C 1.183 177.778 176.600 -0.008 0.000 0.984 112 E CA 2.076 58.470 56.400 -0.011 0.000 0.806 112 E CB -0.345 29.348 29.700 -0.010 0.000 0.750 112 E HN -0.176 7.983 8.360 -0.032 0.181 0.458 113 S N -2.788 112.902 115.700 -0.017 0.000 2.650 113 S HA -0.037 nan 4.470 nan 0.000 0.219 113 S C -0.106 174.482 174.600 -0.019 0.000 0.960 113 S CA 0.665 58.855 58.200 -0.018 0.000 0.925 113 S CB 0.316 63.502 63.200 -0.024 0.000 0.775 113 S HN -0.480 7.816 8.310 -0.024 0.000 0.525 114 L N 0.172 121.388 121.223 -0.010 0.000 2.344 114 L HA 0.180 nan 4.340 nan 0.000 0.272 114 L C -0.664 176.227 176.870 0.035 0.000 1.035 114 L CA -1.061 53.778 54.840 -0.000 0.000 0.807 114 L CB 1.677 43.731 42.059 -0.008 0.000 1.237 114 L HN -0.923 7.217 8.230 -0.006 0.087 0.442 115 L N 0.153 121.413 121.223 0.062 0.000 2.397 115 L HA 0.150 nan 4.340 nan 0.000 0.271 115 L C 0.101 177.091 176.870 0.201 0.000 1.148 115 L CA -0.314 54.592 54.840 0.108 0.000 0.825 115 L CB -0.028 42.101 42.059 0.116 0.000 1.117 115 L HN 0.222 8.483 8.230 0.051 0.000 0.456 116 G N -0.196 108.706 108.800 0.169 0.000 2.557 116 G HA2 0.255 nan 3.960 nan 0.000 0.292 116 G HA3 0.255 nan 3.960 nan 0.000 0.292 116 G C -0.490 174.538 174.900 0.213 0.000 1.237 116 G CA -1.520 43.705 45.100 0.207 0.000 0.978 116 G HN -0.393 8.158 8.290 0.117 -0.191 0.498 117 A N -0.045 122.893 122.820 0.196 0.000 1.892 117 A HA -0.366 nan 4.320 nan 0.000 0.218 117 A C 2.129 179.722 177.584 0.015 0.000 1.188 117 A CA 3.450 55.512 52.037 0.042 0.000 0.631 117 A CB -0.662 18.387 19.000 0.081 0.000 0.822 117 A HN 0.740 9.032 8.150 0.238 0.000 0.447 118 K N -2.210 118.213 120.400 0.038 0.000 2.026 118 K HA -0.318 nan 4.320 nan 0.000 0.208 118 K C 2.201 178.820 176.600 0.031 0.000 1.048 118 K CA 2.649 58.950 56.287 0.024 0.000 0.929 118 K CB -0.965 31.550 32.500 0.025 0.000 0.713 118 K HN 0.240 8.521 8.250 0.051 0.000 0.439 119 E N -0.623 119.612 120.200 0.057 0.000 2.118 119 E HA -0.266 nan 4.350 nan 0.000 0.195 119 E C 2.464 179.127 176.600 0.105 0.000 0.992 119 E CA 3.569 60.013 56.400 0.074 0.000 0.804 119 E CB -0.501 29.246 29.700 0.078 0.000 0.741 119 E HN 0.198 8.597 8.360 0.065 0.000 0.458 120 Y N -0.075 120.196 120.300 -0.050 0.000 2.242 120 Y HA -0.315 nan 4.550 nan 0.000 0.291 120 Y C 1.694 177.587 175.900 -0.012 0.000 1.137 120 Y CA 3.352 61.412 58.100 -0.068 0.000 1.181 120 Y CB 0.083 38.306 38.460 -0.396 0.000 0.989 120 Y HN 0.136 8.425 8.280 0.144 0.078 0.527 121 T N 2.911 117.374 114.554 -0.151 0.000 2.708 121 T HA -0.468 nan 4.350 nan 0.000 0.266 121 T C 1.720 176.331 174.700 -0.148 0.000 1.037 121 T CA 5.207 67.201 62.100 -0.177 0.000 1.146 121 T CB -0.682 68.145 68.868 -0.069 0.000 0.865 121 T HN 0.107 8.248 8.240 -0.038 0.077 0.435 122 K N 1.753 122.114 120.400 -0.065 0.000 2.057 122 K HA -0.318 nan 4.320 nan 0.000 0.207 122 K C 1.663 178.226 176.600 -0.063 0.000 1.049 122 K CA 3.345 59.604 56.287 -0.046 0.000 0.931 122 K CB -0.060 32.441 32.500 0.001 0.000 0.714 122 K HN -0.230 8.002 8.250 -0.031 0.000 0.440 123 F N 0.723 120.570 119.950 -0.172 0.000 2.095 123 F HA -0.424 nan 4.527 nan 0.000 0.298 123 F C 1.752 177.405 175.800 -0.245 0.000 1.104 123 F CA 3.587 61.479 58.000 -0.179 0.000 1.232 123 F CB 0.008 38.911 39.000 -0.161 0.000 0.987 123 F HN -0.125 8.243 8.300 0.113 0.000 0.475 124 C N -1.136 117.869 119.300 -0.492 0.000 2.425 124 C HA -0.437 nan 4.460 nan 0.000 0.277 124 C C 2.169 176.934 174.990 -0.375 0.000 1.280 124 C CA 3.981 62.644 59.018 -0.592 0.000 1.744 124 C CB -1.997 25.357 27.740 -0.643 0.000 1.989 124 C HN 0.319 8.317 8.230 -0.387 0.000 0.491 125 E N -0.022 120.019 120.200 -0.264 0.000 2.051 125 E HA -0.446 nan 4.350 nan 0.000 0.192 125 E C 2.551 179.020 176.600 -0.218 0.000 0.991 125 E CA 3.516 59.805 56.400 -0.185 0.000 0.799 125 E CB -0.306 29.319 29.700 -0.126 0.000 0.748 125 E HN -0.037 8.174 8.360 -0.248 0.000 0.449 126 E N -1.675 118.375 120.200 -0.250 0.000 2.077 126 E HA -0.307 nan 4.350 nan 0.000 0.193 126 E C 2.374 178.801 176.600 -0.288 0.000 0.989 126 E CA 2.775 59.035 56.400 -0.234 0.000 0.800 126 E CB -0.432 29.142 29.700 -0.209 0.000 0.746 126 E HN -0.094 8.113 8.360 -0.255 0.000 0.452 127 E N -0.908 119.025 120.200 -0.444 0.000 2.072 127 E HA -0.258 nan 4.350 nan 0.000 0.191 127 E C 2.880 179.331 176.600 -0.250 0.000 0.985 127 E CA 2.688 58.852 56.400 -0.393 0.000 0.801 127 E CB -0.048 29.290 29.700 -0.603 0.000 0.750 127 E HN -0.239 7.764 8.360 -0.595 0.000 0.452 128 D N -0.027 120.221 120.400 -0.254 0.000 2.224 128 D HA -0.143 nan 4.640 nan 0.000 0.205 128 D C 1.171 177.121 176.300 -0.582 0.000 0.965 128 D CA 2.471 56.296 54.000 -0.292 0.000 0.852 128 D CB -0.174 40.510 40.800 -0.194 0.000 0.947 128 D HN 0.006 8.211 8.370 -0.275 0.000 0.494 129 A N -1.333 121.262 122.820 -0.375 0.000 2.238 129 A HA -0.001 nan 4.320 nan 0.000 0.208 129 A C 0.376 177.872 177.584 -0.146 0.000 1.177 129 A CA 0.694 52.557 52.037 -0.289 0.000 0.804 129 A CB -0.053 18.852 19.000 -0.158 0.000 0.823 129 A HN -0.083 7.808 8.150 -0.283 0.089 0.482 130 A N 0.321 123.064 122.820 -0.127 0.000 3.074 130 A HA 0.013 nan 4.320 nan 0.000 0.251 130 A C -1.652 175.960 177.584 0.047 0.000 1.695 130 A CA -0.048 51.968 52.037 -0.037 0.000 1.343 130 A CB -1.505 17.466 19.000 -0.049 0.000 1.078 130 A HN -0.187 7.710 8.150 -0.174 0.148 0.644 131 H N 0.000 119.065 119.070 -0.008 0.000 2.539 131 H HA 0.000 nan 4.556 nan 0.000 0.296 131 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 131 H CB 0.000 29.767 29.762 0.009 0.000 1.292 131 H HN 0.000 8.269 8.280 0.098 0.070 0.496