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 8paz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTP HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA SAK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.552 176.600 -0.080 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 2 N N 2.540 121.191 118.700 -0.082 0.000 2.361 2 N HA 0.582 5.321 4.740 -0.002 0.000 0.302 2 N C -1.628 173.815 175.510 -0.112 0.000 1.074 2 N CA -0.400 52.590 53.050 -0.101 0.000 0.850 2 N CB 1.213 39.648 38.487 -0.086 0.000 1.228 2 N HN 0.436 nan 8.380 nan 0.000 0.491 3 I N 1.383 121.863 120.570 -0.150 0.000 2.436 3 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 3 I C -0.078 175.920 176.117 -0.199 0.000 1.010 3 I CA -0.567 60.634 61.300 -0.166 0.000 1.098 3 I CB 1.879 39.764 38.000 -0.192 0.000 1.266 3 I HN 0.466 nan 8.210 nan 0.000 0.434 4 E N 4.259 124.366 120.200 -0.155 0.000 2.216 4 E HA 0.647 4.996 4.350 -0.002 0.000 0.279 4 E C -1.265 175.245 176.600 -0.151 0.000 0.997 4 E CA -0.387 55.936 56.400 -0.128 0.000 0.817 4 E CB 1.535 31.212 29.700 -0.039 0.000 1.096 4 E HN 0.327 nan 8.360 nan 0.000 0.393 5 V N 3.947 123.785 119.914 -0.127 0.000 2.588 5 V HA 0.266 4.385 4.120 -0.002 0.000 0.304 5 V C -0.688 175.571 176.094 0.275 0.000 1.042 5 V CA -0.714 61.561 62.300 -0.041 0.000 0.877 5 V CB 1.674 33.334 31.823 -0.271 0.000 0.996 5 V HN 0.743 nan 8.190 nan 0.000 0.425 6 H N 4.591 123.719 119.070 0.096 0.000 2.467 6 H HA 0.541 5.096 4.556 -0.002 0.000 0.331 6 H C -0.522 174.863 175.328 0.094 0.000 1.120 6 H CA -0.827 55.277 56.048 0.094 0.000 1.270 6 H CB 1.621 31.408 29.762 0.042 0.000 1.466 6 H HN 0.460 nan 8.280 nan 0.000 0.504 7 M N 4.915 124.590 119.600 0.125 0.000 2.088 7 M HA 0.322 4.801 4.480 -0.002 0.000 0.346 7 M C -1.083 175.049 176.300 -0.280 0.000 1.111 7 M CA -0.237 54.948 55.300 -0.192 0.000 1.017 7 M CB 0.958 33.485 32.600 -0.123 0.000 1.568 7 M HN 0.285 nan 8.290 nan 0.000 0.445 8 L N 2.006 122.986 121.223 -0.404 0.000 2.350 8 L HA 0.492 4.831 4.340 -0.002 0.000 0.260 8 L C 0.801 177.525 176.870 -0.243 0.000 1.015 8 L CA -0.829 53.882 54.840 -0.216 0.000 0.821 8 L CB 1.893 43.904 42.059 -0.079 0.000 1.370 8 L HN 0.546 nan 8.230 nan 0.000 0.416 9 N N 0.238 118.936 118.700 -0.004 0.000 2.331 9 N HA 0.023 4.762 4.740 -0.002 0.000 0.180 9 N C -0.156 175.324 175.510 -0.050 0.000 1.019 9 N CA 1.049 54.105 53.050 0.010 0.000 0.881 9 N CB 0.227 38.742 38.487 0.047 0.000 0.972 9 N HN 0.359 nan 8.380 nan 0.000 0.435 10 K N -0.490 119.887 120.400 -0.038 0.000 2.543 10 K HA 0.543 4.862 4.320 -0.002 0.000 0.255 10 K C -0.666 175.924 176.600 -0.017 0.000 0.934 10 K CA -0.398 55.872 56.287 -0.029 0.000 0.810 10 K CB 2.283 34.775 32.500 -0.013 0.000 1.315 10 K HN 0.161 nan 8.250 nan 0.000 0.433 11 G N 0.219 109.012 108.800 -0.013 0.000 2.846 11 G HA2 0.510 4.469 3.960 -0.002 0.000 0.299 11 G HA3 0.510 4.469 3.960 -0.002 0.000 0.299 11 G C 0.283 175.187 174.900 0.007 0.000 1.242 11 G CA 0.097 45.198 45.100 0.002 0.000 0.800 11 G HN 0.468 nan 8.290 nan 0.000 0.538 12 A N -0.649 122.180 122.820 0.014 0.000 1.940 12 A HA 0.033 4.352 4.320 -0.002 0.000 0.219 12 A C 1.778 179.370 177.584 0.014 0.000 1.176 12 A CA 2.143 54.188 52.037 0.014 0.000 0.631 12 A CB -0.312 18.699 19.000 0.017 0.000 0.814 12 A HN 0.423 nan 8.150 nan 0.000 0.446 13 E N -0.952 119.259 120.200 0.018 0.000 2.489 13 E HA 0.326 4.675 4.350 -0.002 0.000 0.193 13 E C 1.063 177.670 176.600 0.011 0.000 1.057 13 E CA 0.759 57.171 56.400 0.019 0.000 0.866 13 E CB 0.102 29.822 29.700 0.033 0.000 0.916 13 E HN 0.694 nan 8.360 nan 0.000 0.500 14 G N 0.686 109.488 108.800 0.003 0.000 2.265 14 G HA2 0.092 4.051 3.960 -0.002 0.000 0.246 14 G HA3 0.092 4.051 3.960 -0.002 0.000 0.246 14 G C -0.945 173.945 174.900 -0.017 0.000 1.299 14 G CA -0.453 44.645 45.100 -0.005 0.000 1.117 14 G HN 0.315 nan 8.290 nan 0.000 0.485 15 A N -0.585 122.220 122.820 -0.026 0.000 2.322 15 A HA 0.714 5.033 4.320 -0.002 0.000 0.269 15 A C 0.936 178.476 177.584 -0.073 0.000 1.094 15 A CA 0.779 52.786 52.037 -0.049 0.000 0.807 15 A CB 0.054 19.026 19.000 -0.047 0.000 1.047 15 A HN 2.028 nan 8.150 nan 0.000 0.487 16 M N -0.315 119.208 119.600 -0.130 0.000 3.844 16 M HA -0.135 4.344 4.480 -0.002 0.000 0.160 16 M C -0.299 175.903 176.300 -0.163 0.000 1.495 16 M CA 0.728 55.908 55.300 -0.201 0.000 1.034 16 M CB -3.020 29.459 32.600 -0.201 0.000 1.329 16 M HN 1.474 nan 8.290 nan 0.000 0.375 17 V N -0.803 118.978 119.914 -0.222 0.000 3.078 17 V HA 0.893 5.012 4.120 -0.002 0.000 0.311 17 V C -0.456 175.499 176.094 -0.230 0.000 1.138 17 V CA -1.173 61.052 62.300 -0.125 0.000 1.007 17 V CB 2.863 34.675 31.823 -0.018 0.000 1.045 17 V HN 0.309 nan 8.190 nan 0.000 0.432 18 F N 0.672 120.645 119.950 0.039 0.000 2.421 18 F HA 0.679 5.205 4.527 -0.003 0.000 0.337 18 F C 0.601 176.440 175.800 0.066 0.000 1.105 18 F CA -0.173 57.877 58.000 0.083 0.000 1.049 18 F CB 1.674 40.767 39.000 0.156 0.000 1.139 18 F HN 0.603 nan 8.300 nan 0.000 0.479 19 E N 4.820 125.162 120.200 0.237 0.000 2.244 19 E HA 0.287 4.636 4.350 -0.002 0.000 0.260 19 E C -2.530 174.096 176.600 0.044 0.000 0.884 19 E CA -2.122 54.346 56.400 0.114 0.000 0.777 19 E CB 2.119 31.852 29.700 0.054 0.000 1.197 19 E HN 0.210 nan 8.360 nan 0.000 0.416 20 P HA 0.122 nan 4.420 nan 0.000 0.276 20 P C -0.329 177.044 177.300 0.121 0.000 1.252 20 P CA -0.200 62.935 63.100 0.059 0.000 0.802 20 P CB 1.280 32.992 31.700 0.021 0.000 1.035 21 A N 0.433 123.344 122.820 0.152 0.000 2.348 21 A HA 0.129 4.448 4.320 -0.002 0.000 0.224 21 A C -0.018 177.680 177.584 0.191 0.000 1.227 21 A CA 0.326 52.473 52.037 0.183 0.000 0.885 21 A CB -0.522 18.597 19.000 0.198 0.000 0.933 21 A HN 0.552 nan 8.150 nan 0.000 0.506 22 Y N -0.203 120.119 120.300 0.036 0.000 2.326 22 Y HA 0.649 5.198 4.550 -0.002 0.000 0.329 22 Y C -1.376 174.523 175.900 -0.001 0.000 0.973 22 Y CA -1.913 56.201 58.100 0.023 0.000 1.162 22 Y CB 0.948 39.421 38.460 0.023 0.000 1.147 22 Y HN 0.038 nan 8.280 nan 0.000 0.456 23 I N 6.638 126.864 120.570 -0.574 0.000 2.436 23 I HA 0.372 4.541 4.170 -0.002 0.000 0.289 23 I C -0.806 174.939 176.117 -0.621 0.000 1.010 23 I CA -0.832 60.188 61.300 -0.467 0.000 1.098 23 I CB 1.553 39.384 38.000 -0.281 0.000 1.266 23 I HN 0.319 nan 8.210 nan 0.000 0.434 24 K N 5.103 125.216 120.400 -0.479 0.000 2.213 24 K HA 0.915 5.234 4.320 -0.002 0.000 0.270 24 K C -1.045 175.445 176.600 -0.182 0.000 1.002 24 K CA -0.430 55.668 56.287 -0.315 0.000 0.868 24 K CB 1.441 33.843 32.500 -0.164 0.000 1.093 24 K HN 0.738 nan 8.250 nan 0.000 0.454 25 A N 3.808 126.545 122.820 -0.137 0.000 2.583 25 A HA 0.695 5.014 4.320 -0.002 0.000 0.289 25 A C -1.204 176.341 177.584 -0.065 0.000 1.151 25 A CA -0.857 51.114 52.037 -0.111 0.000 0.695 25 A CB 1.065 19.976 19.000 -0.149 0.000 1.290 25 A HN 0.756 nan 8.150 nan 0.000 0.419 26 N N -0.207 118.459 118.700 -0.058 0.000 2.381 26 N HA 0.645 5.384 4.740 -0.002 0.000 0.294 26 N C -3.048 172.443 175.510 -0.031 0.000 1.216 26 N CA -1.634 51.397 53.050 -0.031 0.000 0.803 26 N CB 1.881 40.352 38.487 -0.027 0.000 1.372 26 N HN 0.330 nan 8.380 nan 0.000 0.500 27 P HA 0.093 nan 4.420 nan 0.000 0.264 27 P C 0.603 177.888 177.300 -0.024 0.000 1.193 27 P CA 0.834 63.929 63.100 -0.008 0.000 0.763 27 P CB 0.516 32.221 31.700 0.009 0.000 0.810 28 G N 2.150 110.928 108.800 -0.036 0.000 2.259 28 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 28 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 28 G C 0.099 174.961 174.900 -0.063 0.000 1.001 28 G CA -0.359 44.715 45.100 -0.043 0.000 0.627 28 G HN 0.480 nan 8.290 nan 0.000 0.501 29 D N 1.554 121.909 120.400 -0.076 0.000 2.360 29 D HA 0.536 5.175 4.640 -0.002 0.000 0.242 29 D C 1.019 177.245 176.300 -0.123 0.000 1.184 29 D CA 1.215 55.157 54.000 -0.095 0.000 0.930 29 D CB 1.083 41.821 40.800 -0.103 0.000 1.161 29 D HN 0.531 nan 8.370 nan 0.000 0.447 30 T N -2.826 111.649 114.554 -0.133 0.000 2.912 30 T HA 0.645 4.994 4.350 -0.002 0.000 0.288 30 T C -0.435 174.150 174.700 -0.191 0.000 1.030 30 T CA -0.892 61.111 62.100 -0.161 0.000 1.020 30 T CB 1.304 70.085 68.868 -0.145 0.000 1.056 30 T HN 0.024 nan 8.240 nan 0.000 0.480 31 V N 2.111 121.889 119.914 -0.225 0.000 2.444 31 V HA 0.495 4.614 4.120 -0.002 0.000 0.294 31 V C -0.004 175.892 176.094 -0.331 0.000 1.022 31 V CA -0.700 61.406 62.300 -0.324 0.000 0.850 31 V CB 1.657 33.256 31.823 -0.373 0.000 0.992 31 V HN 1.133 nan 8.190 nan 0.000 0.426 32 T N 5.852 120.208 114.554 -0.330 0.000 2.756 32 T HA 0.586 4.935 4.350 -0.002 0.000 0.290 32 T C -0.554 174.029 174.700 -0.196 0.000 0.985 32 T CA -0.003 61.994 62.100 -0.171 0.000 0.955 32 T CB 0.250 69.064 68.868 -0.090 0.000 0.930 32 T HN 0.302 nan 8.240 nan 0.000 0.451 33 F N 3.394 123.407 119.950 0.106 0.000 2.405 33 F HA 0.509 5.036 4.527 0.000 0.000 0.355 33 F C 0.468 176.371 175.800 0.170 0.000 1.121 33 F CA -0.977 57.137 58.000 0.190 0.000 1.112 33 F CB 0.676 39.839 39.000 0.272 0.000 1.126 33 F HN 0.341 nan 8.300 nan 0.000 0.481 34 I N 6.094 126.836 120.570 0.288 0.000 2.339 34 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 34 I C -2.193 173.986 176.117 0.104 0.000 0.994 34 I CA -2.173 59.215 61.300 0.148 0.000 1.191 34 I CB 1.911 39.928 38.000 0.029 0.000 1.343 34 I HN 0.305 nan 8.210 nan 0.000 0.458 35 P HA 0.102 nan 4.420 nan 0.000 0.247 35 P C 0.863 178.180 177.300 0.029 0.000 1.756 35 P CA -0.096 63.063 63.100 0.099 0.000 1.117 35 P CB 0.795 32.564 31.700 0.115 0.000 1.869 36 V N 1.296 121.190 119.914 -0.034 0.000 2.343 36 V HA -0.123 3.996 4.120 -0.002 0.000 0.247 36 V C 0.987 177.086 176.094 0.009 0.000 1.051 36 V CA 1.805 64.061 62.300 -0.074 0.000 1.036 36 V CB -0.586 31.153 31.823 -0.140 0.000 0.654 36 V HN 0.390 nan 8.190 nan 0.000 0.451 37 D N -0.316 120.131 120.400 0.079 0.000 2.269 37 D HA 0.374 5.013 4.640 -0.002 0.000 0.244 37 D C -0.180 176.207 176.300 0.146 0.000 0.992 37 D CA -0.602 53.467 54.000 0.115 0.000 0.894 37 D CB 1.294 42.193 40.800 0.164 0.000 1.248 37 D HN 0.032 nan 8.370 nan 0.000 0.468 38 K N -0.228 120.195 120.400 0.039 0.000 2.138 38 K HA 0.502 4.821 4.320 -0.002 0.000 0.251 38 K C 1.107 177.586 176.600 -0.201 0.000 1.015 38 K CA -0.426 55.847 56.287 -0.024 0.000 0.917 38 K CB 0.595 33.078 32.500 -0.027 0.000 1.021 38 K HN 0.722 nan 8.250 nan 0.000 0.485 39 G N 0.937 109.612 108.800 -0.208 0.000 2.159 39 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.227 39 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.227 39 G C -0.166 174.495 174.900 -0.398 0.000 0.986 39 G CA -0.173 44.742 45.100 -0.307 0.000 0.651 39 G HN 0.608 nan 8.290 nan 0.000 0.523 40 H N 0.233 119.339 119.070 0.060 0.000 2.771 40 H HA 0.737 5.292 4.556 -0.002 0.000 0.367 40 H C 0.364 175.703 175.328 0.018 0.000 1.172 40 H CA 0.086 56.162 56.048 0.047 0.000 1.186 40 H CB 2.106 31.879 29.762 0.018 0.000 1.790 40 H HN 0.512 nan 8.280 nan 0.000 0.556 41 N N -0.572 118.219 118.700 0.152 0.000 3.344 41 N HA 0.332 5.071 4.740 -0.002 0.000 0.296 41 N C -1.407 174.157 175.510 0.089 0.000 1.571 41 N CA -0.568 52.522 53.050 0.067 0.000 0.844 41 N CB 1.480 39.956 38.487 -0.018 0.000 1.718 41 N HN 0.348 nan 8.380 nan 0.000 0.589 42 V N -3.486 116.390 119.914 -0.063 0.000 2.709 42 V HA 0.802 4.921 4.120 -0.002 0.000 0.308 42 V C -0.651 175.351 176.094 -0.153 0.000 1.062 42 V CA -0.649 61.578 62.300 -0.121 0.000 0.901 42 V CB 1.378 32.885 31.823 -0.527 0.000 1.003 42 V HN 0.936 nan 8.190 nan 0.000 0.425 43 E N 2.356 122.471 120.200 -0.142 0.000 2.290 43 E HA 0.567 4.916 4.350 -0.002 0.000 0.274 43 E C -0.474 175.872 176.600 -0.424 0.000 0.889 43 E CA -0.501 55.747 56.400 -0.254 0.000 0.760 43 E CB 2.357 31.933 29.700 -0.206 0.000 1.206 43 E HN 1.120 nan 8.360 nan 0.000 0.419 44 S N 3.715 118.909 115.700 -0.844 0.000 2.576 44 S HA 0.340 4.809 4.470 -0.002 0.000 0.276 44 S C 0.353 174.702 174.600 -0.419 0.000 1.339 44 S CA -0.532 57.197 58.200 -0.786 0.000 1.039 44 S CB 0.455 62.997 63.200 -1.097 0.000 0.902 44 S HN 0.443 nan 8.310 nan 0.000 0.516 45 I N 1.793 122.187 120.570 -0.292 0.000 2.396 45 I HA 0.423 4.592 4.170 -0.002 0.000 0.292 45 I C 0.971 176.983 176.117 -0.176 0.000 0.999 45 I CA -0.597 60.556 61.300 -0.244 0.000 1.310 45 I CB 0.932 38.803 38.000 -0.216 0.000 1.404 45 I HN 0.873 nan 8.210 nan 0.000 0.496 46 K N 3.889 124.199 120.400 -0.150 0.000 2.451 46 K HA 0.039 4.358 4.320 -0.002 0.000 0.280 46 K C 0.537 177.092 176.600 -0.075 0.000 1.020 46 K CA 0.085 56.309 56.287 -0.105 0.000 1.008 46 K CB -0.269 32.182 32.500 -0.082 0.000 0.917 46 K HN 0.855 nan 8.250 nan 0.000 0.478 47 D N 0.216 120.574 120.400 -0.070 0.000 3.079 47 D HA -0.165 4.474 4.640 -0.002 0.000 0.214 47 D C 0.152 176.418 176.300 -0.055 0.000 1.145 47 D CA 1.725 55.692 54.000 -0.055 0.000 0.958 47 D CB -1.005 39.773 40.800 -0.036 0.000 1.117 47 D HN 0.765 nan 8.370 nan 0.000 0.416 48 M N 0.475 120.033 119.600 -0.070 0.000 2.785 48 M HA 0.233 4.712 4.480 -0.002 0.000 0.374 48 M C 0.210 176.455 176.300 -0.091 0.000 1.221 48 M CA -0.171 55.094 55.300 -0.058 0.000 0.912 48 M CB 1.044 33.629 32.600 -0.024 0.000 1.355 48 M HN 0.076 nan 8.290 nan 0.000 0.513 49 I N -2.406 118.073 120.570 -0.151 0.000 2.969 49 I HA 0.794 4.963 4.170 -0.002 0.000 0.307 49 I C -3.136 172.785 176.117 -0.327 0.000 1.149 49 I CA -2.446 58.668 61.300 -0.309 0.000 1.008 49 I CB 1.596 39.471 38.000 -0.208 0.000 1.232 49 I HN -0.127 nan 8.210 nan 0.000 0.435 50 P HA 0.192 nan 4.420 nan 0.000 0.272 50 P C -0.694 176.514 177.300 -0.153 0.000 1.240 50 P CA -0.070 62.862 63.100 -0.280 0.000 0.791 50 P CB 0.466 31.985 31.700 -0.302 0.000 0.978 51 E N 0.540 120.685 120.200 -0.092 0.000 2.384 51 E HA 0.269 4.618 4.350 -0.002 0.000 0.266 51 E C 0.926 177.508 176.600 -0.031 0.000 1.012 51 E CA 0.570 56.938 56.400 -0.052 0.000 0.901 51 E CB -0.540 29.139 29.700 -0.035 0.000 0.967 51 E HN 0.721 nan 8.360 nan 0.000 0.435 52 G N 2.500 111.292 108.800 -0.013 0.000 2.234 52 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.235 52 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.235 52 G C 0.284 175.204 174.900 0.034 0.000 0.997 52 G CA 0.022 45.128 45.100 0.010 0.000 0.623 52 G HN 0.901 nan 8.290 nan 0.000 0.514 53 A N 0.339 123.177 122.820 0.031 0.000 2.351 53 A HA 0.629 4.948 4.320 -0.002 0.000 0.257 53 A C 0.407 178.063 177.584 0.119 0.000 1.087 53 A CA 0.008 52.109 52.037 0.107 0.000 0.798 53 A CB 0.417 19.483 19.000 0.110 0.000 1.033 53 A HN 0.339 nan 8.150 nan 0.000 0.488 54 E N 0.519 120.827 120.200 0.180 0.000 2.301 54 E HA 0.234 4.583 4.350 -0.002 0.000 0.275 54 E C -0.262 176.474 176.600 0.228 0.000 1.030 54 E CA -0.467 56.031 56.400 0.165 0.000 0.852 54 E CB 1.257 31.053 29.700 0.161 0.000 1.060 54 E HN 0.644 nan 8.360 nan 0.000 0.401 55 K N 1.519 121.984 120.400 0.109 0.000 2.258 55 K HA 0.335 4.654 4.320 -0.002 0.000 0.264 55 K C -0.549 176.124 176.600 0.122 0.000 1.007 55 K CA -0.122 56.166 56.287 0.002 0.000 0.941 55 K CB 0.309 32.759 32.500 -0.083 0.000 0.966 55 K HN 0.332 nan 8.250 nan 0.000 0.480 56 F N -1.783 118.179 119.950 0.020 0.000 2.645 56 F HA 0.651 5.177 4.527 -0.002 0.000 0.310 56 F C -1.158 174.585 175.800 -0.096 0.000 1.102 56 F CA -1.224 56.782 58.000 0.010 0.000 0.952 56 F CB 1.977 41.038 39.000 0.102 0.000 1.326 56 F HN 0.592 nan 8.300 nan 0.000 0.456 57 K N 1.523 121.942 120.400 0.031 0.000 2.571 57 K HA 0.522 4.841 4.320 -0.002 0.000 0.252 57 K C -1.246 175.183 176.600 -0.284 0.000 0.956 57 K CA -0.446 55.756 56.287 -0.141 0.000 0.822 57 K CB 2.001 34.431 32.500 -0.116 0.000 1.286 57 K HN 1.041 nan 8.250 nan 0.000 0.439 58 S N 2.317 117.741 115.700 -0.460 0.000 2.713 58 S HA 0.510 4.979 4.470 -0.002 0.000 0.283 58 S C -0.428 174.052 174.600 -0.200 0.000 1.161 58 S CA -0.834 57.057 58.200 -0.514 0.000 0.999 58 S CB 1.035 63.783 63.200 -0.754 0.000 1.039 58 S HN 0.574 nan 8.310 nan 0.000 0.548 59 K N 0.750 121.091 120.400 -0.098 0.000 2.118 59 K HA 0.433 4.752 4.320 -0.002 0.000 0.264 59 K C -0.187 176.398 176.600 -0.025 0.000 1.000 59 K CA -0.858 55.401 56.287 -0.046 0.000 0.929 59 K CB 0.268 32.761 32.500 -0.011 0.000 1.021 59 K HN 0.458 nan 8.250 nan 0.000 0.463 60 I N 3.126 123.681 120.570 -0.025 0.000 2.752 60 I HA -0.162 4.007 4.170 -0.002 0.000 0.289 60 I C 0.314 176.437 176.117 0.010 0.000 1.197 60 I CA 0.652 61.944 61.300 -0.012 0.000 1.432 60 I CB -0.732 37.246 38.000 -0.037 0.000 1.359 60 I HN 0.794 nan 8.210 nan 0.000 0.571 61 N N 2.505 121.227 118.700 0.037 0.000 2.965 61 N HA -0.195 4.544 4.740 -0.002 0.000 0.232 61 N C 0.177 175.726 175.510 0.066 0.000 0.913 61 N CA 1.271 54.351 53.050 0.050 0.000 0.981 61 N CB -0.994 37.507 38.487 0.023 0.000 1.077 61 N HN 0.896 nan 8.380 nan 0.000 0.589 62 E N 0.340 120.586 120.200 0.077 0.000 2.277 62 E HA 0.460 4.809 4.350 -0.002 0.000 0.274 62 E C -0.281 176.412 176.600 0.155 0.000 1.022 62 E CA -0.802 55.659 56.400 0.101 0.000 0.853 62 E CB 0.825 30.586 29.700 0.102 0.000 1.086 62 E HN 0.155 nan 8.360 nan 0.000 0.397 63 N N 1.520 120.308 118.700 0.146 0.000 2.452 63 N HA 0.070 4.809 4.740 -0.002 0.000 0.266 63 N C -1.849 173.809 175.510 0.248 0.000 1.175 63 N CA -0.065 53.090 53.050 0.174 0.000 0.945 63 N CB 0.316 38.866 38.487 0.105 0.000 1.063 63 N HN 0.470 nan 8.380 nan 0.000 0.472 64 Y N 3.371 123.764 120.300 0.155 0.000 2.409 64 Y HA 0.532 5.081 4.550 -0.002 0.000 0.343 64 Y C -1.196 174.807 175.900 0.171 0.000 0.973 64 Y CA -0.930 57.253 58.100 0.138 0.000 1.064 64 Y CB 1.142 39.678 38.460 0.127 0.000 1.207 64 Y HN 0.193 nan 8.280 nan 0.000 0.452 65 V N 7.802 127.416 119.914 -0.500 0.000 2.357 65 V HA 0.320 4.439 4.120 -0.002 0.000 0.284 65 V C -0.844 174.858 176.094 -0.654 0.000 1.018 65 V CA -0.769 61.299 62.300 -0.387 0.000 0.841 65 V CB 1.185 32.861 31.823 -0.246 0.000 0.991 65 V HN 0.646 nan 8.190 nan 0.000 0.437 66 L N 5.446 126.422 121.223 -0.412 0.000 2.275 66 L HA 0.629 4.968 4.340 -0.002 0.000 0.288 66 L C 0.330 177.020 176.870 -0.301 0.000 1.046 66 L CA 0.759 55.352 54.840 -0.412 0.000 0.805 66 L CB 1.649 43.558 42.059 -0.250 0.000 1.193 66 L HN 0.652 nan 8.230 nan 0.000 0.426 67 T N 5.105 119.497 114.554 -0.270 0.000 2.799 67 T HA 0.538 4.887 4.350 -0.002 0.000 0.286 67 T C -0.481 174.109 174.700 -0.182 0.000 0.973 67 T CA -0.387 61.599 62.100 -0.190 0.000 1.035 67 T CB 1.078 69.866 68.868 -0.133 0.000 0.932 67 T HN 0.543 nan 8.240 nan 0.000 0.469 68 V N 1.902 121.712 119.914 -0.173 0.000 2.435 68 V HA 0.640 4.759 4.120 -0.002 0.000 0.290 68 V C 0.338 176.400 176.094 -0.053 0.000 1.030 68 V CA -0.451 61.751 62.300 -0.163 0.000 0.881 68 V CB 1.348 33.004 31.823 -0.279 0.000 0.983 68 V HN 0.845 nan 8.190 nan 0.000 0.445 69 T N 1.892 116.464 114.554 0.030 0.000 3.138 69 T HA 0.156 4.505 4.350 -0.002 0.000 0.245 69 T C 0.620 175.376 174.700 0.093 0.000 0.982 69 T CA 0.225 62.354 62.100 0.048 0.000 1.134 69 T CB 0.119 69.016 68.868 0.048 0.000 1.032 69 T HN 0.714 nan 8.240 nan 0.000 0.442 70 Q N 2.739 122.638 119.800 0.166 0.000 2.314 70 Q HA 0.290 4.629 4.340 -0.002 0.000 0.258 70 Q C -2.423 173.691 176.000 0.191 0.000 0.954 70 Q CA -2.044 53.848 55.803 0.149 0.000 0.890 70 Q CB 0.553 29.364 28.738 0.123 0.000 1.210 70 Q HN 0.304 nan 8.270 nan 0.000 0.410 71 P HA 0.381 nan 4.420 nan 0.000 0.274 71 P C 0.016 177.367 177.300 0.085 0.000 1.237 71 P CA 0.186 63.353 63.100 0.112 0.000 0.793 71 P CB 1.023 32.760 31.700 0.062 0.000 0.977 72 G N -0.272 108.589 108.800 0.103 0.000 2.343 72 G HA2 0.381 4.340 3.960 -0.002 0.000 0.465 72 G HA3 0.381 4.340 3.960 -0.002 0.000 0.465 72 G C -1.603 173.360 174.900 0.105 0.000 1.282 72 G CA -0.271 44.852 45.100 0.039 0.000 0.996 72 G HN 0.583 nan 8.290 nan 0.000 0.521 73 A N -0.728 122.114 122.820 0.037 0.000 2.312 73 A HA 0.880 5.199 4.320 -0.002 0.000 0.328 73 A C -1.291 176.332 177.584 0.065 0.000 1.158 73 A CA -0.453 51.666 52.037 0.137 0.000 0.821 73 A CB 0.942 20.003 19.000 0.101 0.000 1.170 73 A HN 1.314 nan 8.150 nan 0.000 0.490 74 Y N 0.660 120.995 120.300 0.059 0.000 2.361 74 Y HA 0.521 5.069 4.550 -0.003 0.000 0.337 74 Y C -0.470 175.463 175.900 0.055 0.000 0.965 74 Y CA -0.887 57.253 58.100 0.068 0.000 1.091 74 Y CB 1.892 40.429 38.460 0.128 0.000 1.182 74 Y HN 0.565 nan 8.280 nan 0.000 0.450 75 L N 5.617 126.931 121.223 0.152 0.000 2.272 75 L HA 0.768 5.107 4.340 -0.002 0.000 0.289 75 L C -0.551 176.348 176.870 0.047 0.000 1.032 75 L CA -0.697 54.206 54.840 0.104 0.000 0.810 75 L CB 0.842 42.952 42.059 0.084 0.000 1.205 75 L HN 0.476 nan 8.230 nan 0.000 0.422 76 V N 2.560 122.491 119.914 0.027 0.000 2.769 76 V HA 0.798 4.917 4.120 -0.002 0.000 0.312 76 V C -0.596 175.475 176.094 -0.038 0.000 1.058 76 V CA -0.776 61.488 62.300 -0.060 0.000 0.952 76 V CB 1.649 33.436 31.823 -0.061 0.000 1.019 76 V HN 0.858 nan 8.190 nan 0.000 0.445 77 K N 1.848 122.220 120.400 -0.046 0.000 2.395 77 K HA 0.743 5.062 4.320 -0.002 0.000 0.245 77 K C -1.074 175.681 176.600 0.258 0.000 1.017 77 K CA -0.638 55.730 56.287 0.135 0.000 0.852 77 K CB 1.871 34.294 32.500 -0.128 0.000 1.311 77 K HN 0.803 nan 8.250 nan 0.000 0.452 78 C N 2.278 121.815 119.300 0.395 0.000 2.285 78 C HA 0.263 4.722 4.460 -0.002 0.000 0.335 78 C C 1.484 176.551 174.990 0.128 0.000 1.267 78 C CA -0.131 59.045 59.018 0.263 0.000 1.762 78 C CB -0.353 27.517 27.740 0.218 0.000 2.365 78 C HN 0.917 nan 8.230 nan 0.000 0.527 79 T N 6.375 120.942 114.554 0.022 0.000 2.635 79 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 79 T C -0.631 174.041 174.700 -0.047 0.000 1.040 79 T CA 2.374 64.453 62.100 -0.035 0.000 1.156 79 T CB -1.001 67.824 68.868 -0.071 0.000 0.863 79 T HN 0.766 nan 8.240 nan 0.000 0.430 80 P HA -0.048 nan 4.420 nan 0.000 0.221 80 P C 0.414 177.535 177.300 -0.299 0.000 1.150 80 P CA 1.357 64.267 63.100 -0.316 0.000 0.800 80 P CB -0.180 31.154 31.700 -0.609 0.000 0.787 81 H N -3.342 115.796 119.070 0.114 0.000 2.486 81 H HA 0.130 4.686 4.556 -0.000 0.000 0.284 81 H C 1.315 176.745 175.328 0.170 0.000 1.103 81 H CA -0.455 55.664 56.048 0.119 0.000 1.089 81 H CB -0.162 29.672 29.762 0.118 0.000 1.603 81 H HN -0.048 nan 8.280 nan 0.000 0.557 82 Y N 1.857 122.227 120.300 0.117 0.000 2.165 82 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 82 Y C 2.297 178.248 175.900 0.086 0.000 1.155 82 Y CA 1.513 59.673 58.100 0.100 0.000 1.164 82 Y CB -0.448 38.046 38.460 0.058 0.000 0.978 82 Y HN 0.280 nan 8.280 nan 0.000 0.513 83 A N -0.333 122.502 122.820 0.026 0.000 2.121 83 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 83 A C 2.005 179.559 177.584 -0.049 0.000 1.154 83 A CA 1.499 53.474 52.037 -0.103 0.000 0.679 83 A CB -0.799 18.187 19.000 -0.023 0.000 0.795 83 A HN 0.561 nan 8.150 nan 0.000 0.458 84 M N -1.411 118.211 119.600 0.036 0.000 2.495 84 M HA 0.232 4.711 4.480 -0.002 0.000 0.237 84 M C 1.206 177.525 176.300 0.030 0.000 1.131 84 M CA 0.767 56.091 55.300 0.039 0.000 1.032 84 M CB 0.456 33.103 32.600 0.077 0.000 1.513 84 M HN 0.545 nan 8.290 nan 0.000 0.488 85 G N 1.431 110.247 108.800 0.027 0.000 2.159 85 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.227 85 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.227 85 G C 0.088 175.069 174.900 0.135 0.000 0.986 85 G CA -0.342 44.786 45.100 0.046 0.000 0.651 85 G HN 0.467 nan 8.290 nan 0.000 0.523 86 M N 1.519 121.235 119.600 0.193 0.000 2.557 86 M HA 0.612 5.091 4.480 -0.002 0.000 0.328 86 M C 0.324 176.908 176.300 0.472 0.000 1.423 86 M CA -0.295 55.144 55.300 0.232 0.000 1.418 86 M CB -0.388 32.289 32.600 0.128 0.000 1.381 86 M HN 0.393 nan 8.290 nan 0.000 0.467 87 I N 1.245 122.118 120.570 0.506 0.000 3.174 87 I HA 1.047 5.216 4.170 -0.002 0.000 0.313 87 I C -1.263 175.065 176.117 0.353 0.000 1.155 87 I CA -0.962 60.606 61.300 0.447 0.000 0.977 87 I CB 2.234 40.421 38.000 0.311 0.000 1.248 87 I HN 0.462 nan 8.210 nan 0.000 0.453 88 A N 2.537 125.385 122.820 0.048 0.000 2.539 88 A HA 0.841 5.160 4.320 -0.002 0.000 0.296 88 A C -1.886 175.726 177.584 0.047 0.000 1.073 88 A CA -0.564 51.470 52.037 -0.004 0.000 0.700 88 A CB 1.833 20.679 19.000 -0.257 0.000 1.296 88 A HN 0.821 nan 8.150 nan 0.000 0.405 89 L N 2.138 123.423 121.223 0.105 0.000 2.305 89 L HA 0.722 5.061 4.340 -0.002 0.000 0.284 89 L C -1.109 175.796 176.870 0.058 0.000 1.013 89 L CA -0.266 54.658 54.840 0.139 0.000 0.819 89 L CB 0.804 43.003 42.059 0.233 0.000 1.227 89 L HN 0.558 nan 8.230 nan 0.000 0.417 90 I N 5.110 125.723 120.570 0.071 0.000 2.354 90 I HA 0.619 4.788 4.170 -0.002 0.000 0.292 90 I C -0.035 176.119 176.117 0.062 0.000 0.989 90 I CA -0.605 60.673 61.300 -0.037 0.000 1.188 90 I CB 1.758 39.702 38.000 -0.094 0.000 1.342 90 I HN 0.772 nan 8.210 nan 0.000 0.457 91 A N 6.847 129.630 122.820 -0.061 0.000 2.285 91 A HA 0.682 5.002 4.320 -0.002 0.000 0.310 91 A C -0.662 176.936 177.584 0.022 0.000 1.266 91 A CA -0.472 51.594 52.037 0.049 0.000 0.832 91 A CB 0.840 19.885 19.000 0.076 0.000 1.163 91 A HN 0.457 nan 8.150 nan 0.000 0.499 92 V N 2.951 122.931 119.914 0.109 0.000 2.347 92 V HA 0.726 4.845 4.120 -0.002 0.000 0.280 92 V C 0.902 177.041 176.094 0.074 0.000 1.021 92 V CA 0.787 63.134 62.300 0.078 0.000 0.847 92 V CB 0.207 32.118 31.823 0.147 0.000 0.990 92 V HN 1.964 nan 8.190 nan 0.000 0.444 93 G N 4.760 113.584 108.800 0.040 0.000 2.760 93 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.246 93 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.246 93 G C -0.810 174.117 174.900 0.044 0.000 1.359 93 G CA -0.565 44.557 45.100 0.037 0.000 0.861 93 G HN 0.631 nan 8.290 nan 0.000 0.541 94 D N 0.412 120.835 120.400 0.039 0.000 2.312 94 D HA 0.478 5.117 4.640 -0.002 0.000 0.248 94 D C 1.091 177.418 176.300 0.044 0.000 1.086 94 D CA 0.686 54.712 54.000 0.042 0.000 0.948 94 D CB 0.960 41.779 40.800 0.032 0.000 1.162 94 D HN 1.379 nan 8.370 nan 0.000 0.446 95 S N 0.160 115.888 115.700 0.047 0.000 3.247 95 S HA -0.140 4.329 4.470 -0.002 0.000 0.341 95 S C -2.226 172.399 174.600 0.042 0.000 0.924 95 S CA -0.603 57.622 58.200 0.042 0.000 1.323 95 S CB -1.786 61.432 63.200 0.030 0.000 0.918 95 S HN 0.381 nan 8.310 nan 0.000 0.523 96 P HA 0.272 nan 4.420 nan 0.000 0.260 96 P C 1.030 178.349 177.300 0.032 0.000 1.185 96 P CA 0.506 63.636 63.100 0.050 0.000 0.763 96 P CB 0.539 32.283 31.700 0.073 0.000 0.776 97 A N 4.486 127.317 122.820 0.018 0.000 2.019 97 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 97 A C 1.528 179.114 177.584 0.004 0.000 1.164 97 A CA 1.557 53.599 52.037 0.009 0.000 0.644 97 A CB -0.750 18.251 19.000 0.002 0.000 0.805 97 A HN 0.664 nan 8.150 nan 0.000 0.449 98 N N -0.479 118.220 118.700 -0.002 0.000 2.230 98 N HA 0.057 4.796 4.740 -0.002 0.000 0.202 98 N C 1.024 176.537 175.510 0.006 0.000 1.119 98 N CA 0.238 53.283 53.050 -0.009 0.000 0.851 98 N CB -0.225 38.240 38.487 -0.036 0.000 0.990 98 N HN 0.271 nan 8.380 nan 0.000 0.497 99 L N 1.492 122.729 121.223 0.023 0.000 2.017 99 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 99 L C 1.280 178.168 176.870 0.030 0.000 1.073 99 L CA 1.950 56.813 54.840 0.038 0.000 0.745 99 L CB -0.712 41.379 42.059 0.053 0.000 0.894 99 L HN -0.012 nan 8.230 nan 0.000 0.432 100 D N -0.882 119.531 120.400 0.022 0.000 2.144 100 D HA -0.224 4.415 4.640 -0.002 0.000 0.199 100 D C 2.015 178.324 176.300 0.015 0.000 0.984 100 D CA 1.078 55.089 54.000 0.017 0.000 0.834 100 D CB -0.128 40.679 40.800 0.013 0.000 0.955 100 D HN 0.519 nan 8.370 nan 0.000 0.465 101 Q N 0.800 120.607 119.800 0.011 0.000 2.061 101 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 101 Q C 2.404 178.412 176.000 0.013 0.000 0.984 101 Q CA 0.969 56.777 55.803 0.007 0.000 0.846 101 Q CB -0.298 28.439 28.738 -0.001 0.000 0.902 101 Q HN 0.334 nan 8.270 nan 0.000 0.421 102 I N 0.363 120.944 120.570 0.017 0.000 2.286 102 I HA -0.259 3.910 4.170 -0.002 0.000 0.248 102 I C 2.413 178.552 176.117 0.038 0.000 1.115 102 I CA 0.719 62.036 61.300 0.028 0.000 1.392 102 I CB -0.182 37.840 38.000 0.037 0.000 1.065 102 I HN 0.028 nan 8.210 nan 0.000 0.418 103 V N -0.190 119.745 119.914 0.035 0.000 2.407 103 V HA -0.274 3.846 4.120 -0.002 0.000 0.248 103 V C 2.481 178.591 176.094 0.027 0.000 1.055 103 V CA 2.202 64.522 62.300 0.034 0.000 1.049 103 V CB -0.408 31.432 31.823 0.028 0.000 0.662 103 V HN 0.487 nan 8.190 nan 0.000 0.455 104 S N -0.496 115.217 115.700 0.022 0.000 2.496 104 S HA 0.200 4.669 4.470 -0.002 0.000 0.224 104 S C 1.114 175.726 174.600 0.020 0.000 0.996 104 S CA 0.451 58.662 58.200 0.018 0.000 0.927 104 S CB -0.302 62.906 63.200 0.013 0.000 0.774 104 S HN 0.577 nan 8.310 nan 0.000 0.524 105 A N 1.707 124.542 122.820 0.025 0.000 2.425 105 A HA 0.345 4.664 4.320 -0.002 0.000 0.242 105 A C 0.215 177.820 177.584 0.035 0.000 1.077 105 A CA -0.317 51.737 52.037 0.027 0.000 0.781 105 A CB -0.021 18.997 19.000 0.030 0.000 1.020 105 A HN 0.581 nan 8.150 nan 0.000 0.494 106 K N 1.075 121.495 120.400 0.033 0.000 2.451 106 K HA 0.187 4.506 4.320 -0.002 0.000 0.280 106 K C -0.051 176.584 176.600 0.058 0.000 1.020 106 K CA 0.636 56.944 56.287 0.035 0.000 1.008 106 K CB 0.081 32.600 32.500 0.031 0.000 0.917 106 K HN 0.791 nan 8.250 nan 0.000 0.478 107 K N 2.842 123.268 120.400 0.043 0.000 2.607 107 K HA 0.394 4.713 4.320 -0.002 0.000 0.287 107 K C -3.007 173.568 176.600 -0.042 0.000 0.996 107 K CA -1.765 54.548 56.287 0.044 0.000 0.876 107 K CB 0.560 33.119 32.500 0.099 0.000 1.496 107 K HN 0.223 nan 8.250 nan 0.000 0.415 108 P HA 0.041 nan 4.420 nan 0.000 0.267 108 P C 0.103 177.342 177.300 -0.102 0.000 1.200 108 P CA -0.361 62.648 63.100 -0.152 0.000 0.772 108 P CB 0.893 32.423 31.700 -0.284 0.000 0.855 109 K N 2.362 122.723 120.400 -0.064 0.000 2.074 109 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 109 K C 1.647 178.225 176.600 -0.038 0.000 1.048 109 K CA 1.434 57.697 56.287 -0.039 0.000 0.926 109 K CB -0.518 31.965 32.500 -0.028 0.000 0.713 109 K HN 0.339 nan 8.250 nan 0.000 0.444 110 I N 0.360 120.899 120.570 -0.052 0.000 2.394 110 I HA -0.153 4.016 4.170 -0.002 0.000 0.251 110 I C 1.611 177.711 176.117 -0.030 0.000 1.136 110 I CA 1.041 62.320 61.300 -0.035 0.000 1.425 110 I CB -0.162 37.818 38.000 -0.034 0.000 1.079 110 I HN 0.029 nan 8.210 nan 0.000 0.425 111 V N 0.578 120.451 119.914 -0.069 0.000 2.295 111 V HA -0.302 3.817 4.120 -0.002 0.000 0.246 111 V C 2.549 178.650 176.094 0.013 0.000 1.049 111 V CA 2.090 64.369 62.300 -0.034 0.000 1.024 111 V CB -0.885 30.866 31.823 -0.120 0.000 0.648 111 V HN 0.499 nan 8.190 nan 0.000 0.447 112 Q N 0.348 120.147 119.800 -0.003 0.000 2.084 112 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 112 Q C 2.094 178.105 176.000 0.018 0.000 0.978 112 Q CA 2.021 57.833 55.803 0.016 0.000 0.844 112 Q CB -0.273 28.468 28.738 0.006 0.000 0.898 112 Q HN 0.703 nan 8.270 nan 0.000 0.426 113 E N -0.359 119.847 120.200 0.009 0.000 2.051 113 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 113 E C 2.184 178.797 176.600 0.022 0.000 0.991 113 E CA 1.155 57.562 56.400 0.011 0.000 0.799 113 E CB -0.099 29.604 29.700 0.005 0.000 0.748 113 E HN 0.324 nan 8.360 nan 0.000 0.449 114 R N 0.310 120.829 120.500 0.032 0.000 2.092 114 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 114 R C 2.466 178.801 176.300 0.059 0.000 1.119 114 R CA 0.606 56.735 56.100 0.049 0.000 0.970 114 R CB -0.296 30.045 30.300 0.069 0.000 0.864 114 R HN 0.103 nan 8.270 nan 0.000 0.440 115 L N 1.717 122.979 121.223 0.065 0.000 2.012 115 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 115 L C 1.667 178.564 176.870 0.044 0.000 1.073 115 L CA 1.881 56.763 54.840 0.071 0.000 0.748 115 L CB -0.341 41.764 42.059 0.076 0.000 0.891 115 L HN 0.124 nan 8.230 nan 0.000 0.431 116 E N -0.756 119.462 120.200 0.029 0.000 2.110 116 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 116 E C 2.108 178.709 176.600 0.002 0.000 0.988 116 E CA 1.142 57.550 56.400 0.013 0.000 0.804 116 E CB 0.000 29.706 29.700 0.010 0.000 0.745 116 E HN 0.386 nan 8.360 nan 0.000 0.458 117 K N 0.335 120.740 120.400 0.009 0.000 2.002 117 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 117 K C 2.242 178.836 176.600 -0.011 0.000 1.048 117 K CA 1.333 57.621 56.287 0.002 0.000 0.930 117 K CB -0.515 31.994 32.500 0.014 0.000 0.714 117 K HN 0.139 nan 8.250 nan 0.000 0.438 118 V N -0.741 119.178 119.914 0.008 0.000 2.407 118 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 118 V C 1.828 177.852 176.094 -0.117 0.000 1.055 118 V CA 1.655 63.951 62.300 -0.007 0.000 1.049 118 V CB -0.577 31.295 31.823 0.082 0.000 0.662 118 V HN 0.239 nan 8.190 nan 0.000 0.455 119 I N 0.797 121.315 120.570 -0.086 0.000 2.353 119 I HA -0.022 4.147 4.170 -0.002 0.000 0.248 119 I C 2.870 178.902 176.117 -0.141 0.000 1.119 119 I CA 1.293 62.507 61.300 -0.143 0.000 1.417 119 I CB -0.639 37.328 38.000 -0.056 0.000 1.078 119 I HN 0.401 nan 8.210 nan 0.000 0.421 120 A N 0.056 122.825 122.820 -0.084 0.000 1.821 120 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 120 A C 1.349 178.885 177.584 -0.080 0.000 1.214 120 A CA 1.210 53.206 52.037 -0.067 0.000 0.608 120 A CB -0.517 18.460 19.000 -0.038 0.000 0.862 120 A HN 0.343 nan 8.150 nan 0.000 0.448 121 S N -1.214 114.447 115.700 -0.066 0.000 2.577 121 S HA 0.625 5.094 4.470 -0.002 0.000 0.294 121 S C -0.038 174.526 174.600 -0.060 0.000 1.161 121 S CA 0.151 58.317 58.200 -0.056 0.000 1.143 121 S CB 1.081 64.263 63.200 -0.030 0.000 0.991 121 S HN 1.577 nan 8.310 nan 0.000 0.475 122 A N 2.326 125.087 122.820 -0.098 0.000 2.420 122 A HA -0.005 4.314 4.320 -0.002 0.000 0.220 122 A C 0.423 177.830 177.584 -0.294 0.000 2.886 122 A CA -0.020 51.962 52.037 -0.092 0.000 1.570 122 A CB -1.224 17.758 19.000 -0.029 0.000 0.158 122 A HN 0.663 nan 8.150 nan 0.000 0.550 123 K N 0.000 120.177 120.400 -0.371 0.000 2.780 123 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 123 K CA 0.000 55.950 56.287 -0.561 0.000 0.838 123 K CB 0.000 32.316 32.500 -0.306 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543