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 1d5w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQDYTVHIVD DEEPVRKSLA FMLTMNGFAV KMHQSAEAFL AFAPDVRNGV DATA SEQUENCE LVTXLRMPDM SGVELLRNLG DLKINIPSIV ITGHGDVPMA VEAMKAGAVD DATA SEQUENCE FIEKPFEDTV IIEAIERASE HL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.518 32.600 -0.136 0.000 1.302 2 Q N 1.014 120.625 119.800 -0.316 0.000 2.171 2 Q HA 0.367 4.709 4.340 0.004 0.000 0.217 2 Q C 0.168 176.031 176.000 -0.229 0.000 0.995 2 Q CA -0.312 55.287 55.803 -0.341 0.000 0.979 2 Q CB 0.701 28.932 28.738 -0.845 0.000 1.152 2 Q HN 0.693 nan 8.270 nan 0.000 0.525 3 D N -1.403 118.947 120.400 -0.083 0.000 2.424 3 D HA 0.080 4.722 4.640 0.004 0.000 0.220 3 D C -0.670 175.708 176.300 0.130 0.000 1.150 3 D CA -0.207 53.814 54.000 0.034 0.000 0.831 3 D CB -0.180 40.680 40.800 0.099 0.000 0.981 3 D HN 0.455 nan 8.370 nan 0.000 0.500 4 Y N -2.505 117.839 120.300 0.072 0.000 2.638 4 Y HA 0.767 5.320 4.550 0.005 0.000 0.339 4 Y C -0.644 175.326 175.900 0.116 0.000 1.084 4 Y CA -1.417 56.748 58.100 0.109 0.000 1.068 4 Y CB 1.005 39.541 38.460 0.127 0.000 1.294 4 Y HN -0.269 nan 8.280 nan 0.000 0.480 5 T N 1.959 116.695 114.554 0.303 0.000 2.823 5 T HA 0.529 4.881 4.350 0.004 0.000 0.279 5 T C -0.935 173.863 174.700 0.163 0.000 0.998 5 T CA -0.695 61.487 62.100 0.136 0.000 0.994 5 T CB 1.495 70.390 68.868 0.044 0.000 0.960 5 T HN 0.587 nan 8.240 nan 0.000 0.448 6 V N 4.703 124.659 119.914 0.069 0.000 2.432 6 V HA 0.247 4.369 4.120 0.004 0.000 0.271 6 V C 0.118 176.111 176.094 -0.167 0.000 1.046 6 V CA -0.640 61.687 62.300 0.045 0.000 0.945 6 V CB 0.261 32.102 31.823 0.031 0.000 0.992 6 V HN 0.804 nan 8.190 nan 0.000 0.471 7 H N 5.441 124.589 119.070 0.130 0.000 2.556 7 H HA 0.478 5.036 4.556 0.003 0.000 0.310 7 H C -0.370 174.953 175.328 -0.009 0.000 1.057 7 H CA -0.307 55.824 56.048 0.137 0.000 1.264 7 H CB 1.601 31.470 29.762 0.177 0.000 1.404 7 H HN 0.496 nan 8.280 nan 0.000 0.462 8 I N 4.147 124.793 120.570 0.126 0.000 2.321 8 I HA 0.147 4.319 4.170 0.004 0.000 0.291 8 I C -0.041 176.126 176.117 0.082 0.000 0.998 8 I CA -0.706 60.622 61.300 0.045 0.000 1.227 8 I CB 1.442 39.455 38.000 0.022 0.000 1.368 8 I HN 0.137 nan 8.210 nan 0.000 0.466 9 V N 5.698 125.598 119.914 -0.023 0.000 2.448 9 V HA 0.550 4.672 4.120 0.004 0.000 0.295 9 V C -0.564 175.530 176.094 -0.001 0.000 1.025 9 V CA -0.374 61.921 62.300 -0.009 0.000 0.859 9 V CB 1.849 33.594 31.823 -0.131 0.000 0.988 9 V HN 0.689 nan 8.190 nan 0.000 0.431 10 D N 2.405 122.823 120.400 0.030 0.000 2.787 10 D HA 0.101 4.743 4.640 0.004 0.000 0.215 10 D C 0.208 176.528 176.300 0.034 0.000 1.246 10 D CA -0.261 53.753 54.000 0.022 0.000 0.798 10 D CB 2.317 43.124 40.800 0.011 0.000 1.649 10 D HN 0.668 nan 8.370 nan 0.000 0.507 11 D N 1.492 121.912 120.400 0.033 0.000 2.269 11 D HA -0.110 4.533 4.640 0.004 0.000 0.208 11 D C -0.119 176.196 176.300 0.026 0.000 0.963 11 D CA 0.506 54.527 54.000 0.035 0.000 0.864 11 D CB 0.357 41.178 40.800 0.036 0.000 0.936 11 D HN 0.344 nan 8.370 nan 0.000 0.505 12 E N 1.533 121.745 120.200 0.021 0.000 1.865 12 E HA -0.001 4.351 4.350 0.004 0.000 0.269 12 E C 1.020 177.624 176.600 0.006 0.000 1.177 12 E CA -0.245 56.162 56.400 0.012 0.000 0.932 12 E CB 0.923 30.628 29.700 0.010 0.000 1.066 12 E HN 0.130 nan 8.360 nan 0.000 0.405 13 E N 4.612 124.816 120.200 0.006 0.000 2.108 13 E HA -0.220 4.132 4.350 0.004 0.000 0.203 13 E C -0.786 175.811 176.600 -0.005 0.000 1.022 13 E CA 1.724 58.125 56.400 0.002 0.000 0.823 13 E CB -0.505 29.195 29.700 0.000 0.000 0.744 13 E HN 0.446 nan 8.360 nan 0.000 0.456 14 P HA -0.077 nan 4.420 nan 0.000 0.219 14 P C 1.837 179.125 177.300 -0.019 0.000 1.150 14 P CA 0.912 64.000 63.100 -0.019 0.000 0.814 14 P CB -0.050 31.636 31.700 -0.024 0.000 0.787 15 V N 0.950 120.854 119.914 -0.017 0.000 2.358 15 V HA -0.169 3.954 4.120 0.004 0.000 0.246 15 V C 3.044 179.134 176.094 -0.007 0.000 1.047 15 V CA 1.684 63.971 62.300 -0.022 0.000 1.035 15 V CB -1.147 30.661 31.823 -0.026 0.000 0.658 15 V HN 0.073 nan 8.190 nan 0.000 0.452 16 R N 0.286 120.787 120.500 0.001 0.000 2.083 16 R HA -0.215 4.127 4.340 0.004 0.000 0.237 16 R C 2.430 178.741 176.300 0.018 0.000 1.137 16 R CA 1.961 58.068 56.100 0.010 0.000 0.951 16 R CB -0.212 30.095 30.300 0.011 0.000 0.851 16 R HN 0.417 nan 8.270 nan 0.000 0.434 17 K N -0.348 120.062 120.400 0.016 0.000 2.057 17 K HA -0.100 4.223 4.320 0.004 0.000 0.206 17 K C 2.240 178.882 176.600 0.070 0.000 1.050 17 K CA 1.489 57.797 56.287 0.035 0.000 0.935 17 K CB -0.153 32.352 32.500 0.009 0.000 0.715 17 K HN 0.088 nan 8.250 nan 0.000 0.439 18 S N 1.042 116.764 115.700 0.037 0.000 2.356 18 S HA -0.146 4.326 4.470 0.004 0.000 0.223 18 S C 1.885 176.545 174.600 0.099 0.000 1.032 18 S CA 1.108 59.341 58.200 0.054 0.000 1.005 18 S CB -0.244 62.953 63.200 -0.005 0.000 0.867 18 S HN 0.240 nan 8.310 nan 0.000 0.449 19 L N 1.977 123.232 121.223 0.054 0.000 2.017 19 L HA 0.080 4.423 4.340 0.004 0.000 0.208 19 L C 2.484 179.388 176.870 0.058 0.000 1.073 19 L CA 2.288 57.160 54.840 0.052 0.000 0.745 19 L CB -1.417 40.665 42.059 0.040 0.000 0.894 19 L HN 0.314 nan 8.230 nan 0.000 0.432 20 A N -1.000 121.855 122.820 0.059 0.000 1.908 20 A HA -0.288 4.034 4.320 0.004 0.000 0.218 20 A C 2.303 179.927 177.584 0.067 0.000 1.181 20 A CA 1.985 54.050 52.037 0.047 0.000 0.627 20 A CB -1.257 17.768 19.000 0.042 0.000 0.818 20 A HN 0.554 nan 8.150 nan 0.000 0.445 21 F N -0.202 119.744 119.950 -0.005 0.000 2.102 21 F HA -0.199 4.329 4.527 0.003 0.000 0.298 21 F C 2.333 178.141 175.800 0.013 0.000 1.105 21 F CA 2.218 60.219 58.000 0.001 0.000 1.239 21 F CB -0.170 38.826 39.000 -0.006 0.000 0.991 21 F HN 0.248 nan 8.300 nan 0.000 0.474 22 M N 0.122 119.765 119.600 0.072 0.000 2.117 22 M HA -0.180 4.302 4.480 0.004 0.000 0.262 22 M C 2.115 178.388 176.300 -0.044 0.000 1.065 22 M CA 1.803 57.106 55.300 0.005 0.000 1.114 22 M CB -0.934 31.715 32.600 0.081 0.000 1.361 22 M HN 0.318 nan 8.290 nan 0.000 0.408 23 L N -0.751 120.458 121.223 -0.023 0.000 2.056 23 L HA -0.201 4.141 4.340 0.004 0.000 0.207 23 L C 2.334 179.258 176.870 0.089 0.000 1.078 23 L CA 1.546 56.392 54.840 0.010 0.000 0.749 23 L CB -1.100 40.913 42.059 -0.076 0.000 0.901 23 L HN 0.276 nan 8.230 nan 0.000 0.433 24 T N -0.380 114.152 114.554 -0.037 0.000 2.708 24 T HA -0.161 4.191 4.350 0.004 0.000 0.266 24 T C 1.928 176.545 174.700 -0.138 0.000 1.037 24 T CA 1.214 63.267 62.100 -0.078 0.000 1.146 24 T CB -0.088 68.693 68.868 -0.145 0.000 0.865 24 T HN 0.137 nan 8.240 nan 0.000 0.435 25 M N 1.526 120.961 119.600 -0.275 0.000 2.358 25 M HA 0.019 4.501 4.480 0.004 0.000 0.264 25 M C 1.525 177.767 176.300 -0.096 0.000 1.064 25 M CA 0.942 56.089 55.300 -0.255 0.000 1.093 25 M CB -0.979 31.400 32.600 -0.368 0.000 1.401 25 M HN 0.207 nan 8.290 nan 0.000 0.440 26 N N -0.183 118.513 118.700 -0.006 0.000 2.270 26 N HA 0.130 4.872 4.740 0.004 0.000 0.198 26 N C 0.971 176.508 175.510 0.045 0.000 1.117 26 N CA 0.741 53.837 53.050 0.078 0.000 0.845 26 N CB 0.733 39.335 38.487 0.191 0.000 0.980 26 N HN 0.543 nan 8.380 nan 0.000 0.486 27 G N 0.407 109.187 108.800 -0.033 0.000 2.159 27 G HA2 -0.226 3.736 3.960 0.004 0.000 0.227 27 G HA3 -0.226 3.736 3.960 0.004 0.000 0.227 27 G C -0.170 174.521 174.900 -0.349 0.000 0.986 27 G CA -0.411 44.570 45.100 -0.199 0.000 0.651 27 G HN 0.189 nan 8.290 nan 0.000 0.523 28 F N 1.115 121.004 119.950 -0.101 0.000 2.403 28 F HA 0.751 5.280 4.527 0.003 0.000 0.326 28 F C 0.802 176.531 175.800 -0.119 0.000 1.081 28 F CA -0.354 57.575 58.000 -0.119 0.000 1.041 28 F CB 1.610 40.564 39.000 -0.077 0.000 1.234 28 F HN 0.254 nan 8.300 nan 0.000 0.503 29 A N 1.861 124.705 122.820 0.040 0.000 2.276 29 A HA 0.672 4.994 4.320 0.004 0.000 0.300 29 A C -0.998 176.595 177.584 0.015 0.000 1.235 29 A CA -0.442 51.588 52.037 -0.010 0.000 0.867 29 A CB 0.143 19.111 19.000 -0.053 0.000 1.137 29 A HN 0.530 nan 8.150 nan 0.000 0.527 30 V N 2.929 122.835 119.914 -0.014 0.000 2.656 30 V HA 0.528 4.650 4.120 0.004 0.000 0.307 30 V C -0.096 175.946 176.094 -0.086 0.000 1.051 30 V CA -0.744 61.528 62.300 -0.047 0.000 0.893 30 V CB 1.931 33.742 31.823 -0.019 0.000 0.999 30 V HN 0.930 nan 8.190 nan 0.000 0.426 31 K N 4.485 124.798 120.400 -0.146 0.000 2.426 31 K HA 0.719 5.041 4.320 0.004 0.000 0.254 31 K C -0.986 175.517 176.600 -0.162 0.000 0.936 31 K CA -0.640 55.547 56.287 -0.167 0.000 0.801 31 K CB 1.706 34.110 32.500 -0.160 0.000 1.139 31 K HN 0.693 nan 8.250 nan 0.000 0.424 32 M N 2.922 122.376 119.600 -0.243 0.000 2.444 32 M HA 0.373 4.855 4.480 0.004 0.000 0.319 32 M C -0.472 175.539 176.300 -0.482 0.000 1.183 32 M CA -0.590 54.594 55.300 -0.193 0.000 1.032 32 M CB 1.356 33.898 32.600 -0.096 0.000 1.569 32 M HN 0.512 nan 8.290 nan 0.000 0.468 33 H N 0.941 120.015 119.070 0.007 0.000 2.954 33 H HA 0.155 4.714 4.556 0.005 0.000 0.361 33 H C -0.439 174.906 175.328 0.027 0.000 1.122 33 H CA -0.468 55.598 56.048 0.030 0.000 1.217 33 H CB 1.658 31.485 29.762 0.109 0.000 1.776 33 H HN 0.737 nan 8.280 nan 0.000 0.533 34 Q N 0.936 120.811 119.800 0.126 0.000 2.331 34 Q HA 0.084 4.426 4.340 0.004 0.000 0.203 34 Q C 0.133 176.186 176.000 0.089 0.000 0.944 34 Q CA 0.481 56.333 55.803 0.082 0.000 0.892 34 Q CB 0.585 29.355 28.738 0.054 0.000 0.983 34 Q HN 0.424 nan 8.270 nan 0.000 0.482 35 S N -2.023 113.750 115.700 0.121 0.000 2.570 35 S HA 0.668 5.140 4.470 0.004 0.000 0.270 35 S C 0.309 174.984 174.600 0.124 0.000 1.149 35 S CA -0.457 57.803 58.200 0.100 0.000 0.837 35 S CB 1.309 64.559 63.200 0.083 0.000 1.124 35 S HN 0.118 nan 8.310 nan 0.000 0.465 36 A N 1.003 123.881 122.820 0.097 0.000 1.978 36 A HA -0.045 4.277 4.320 0.004 0.000 0.220 36 A C 1.761 179.428 177.584 0.137 0.000 1.170 36 A CA 2.090 54.195 52.037 0.113 0.000 0.636 36 A CB -1.134 17.913 19.000 0.079 0.000 0.810 36 A HN 0.886 nan 8.150 nan 0.000 0.448 37 E N 0.155 120.418 120.200 0.104 0.000 2.051 37 E HA -0.027 4.326 4.350 0.004 0.000 0.192 37 E C 2.306 178.971 176.600 0.107 0.000 0.991 37 E CA 1.379 57.832 56.400 0.089 0.000 0.799 37 E CB -0.541 29.200 29.700 0.068 0.000 0.748 37 E HN 0.574 nan 8.360 nan 0.000 0.449 38 A N 0.546 123.448 122.820 0.136 0.000 1.851 38 A HA -0.211 4.112 4.320 0.004 0.000 0.216 38 A C 2.168 179.877 177.584 0.207 0.000 1.195 38 A CA 1.587 53.726 52.037 0.170 0.000 0.622 38 A CB -1.038 18.078 19.000 0.194 0.000 0.831 38 A HN 0.344 nan 8.150 nan 0.000 0.444 39 F N 0.078 120.051 119.950 0.037 0.000 2.161 39 F HA -0.172 4.357 4.527 0.003 0.000 0.300 39 F C 1.853 177.652 175.800 -0.002 0.000 1.089 39 F CA 1.707 59.629 58.000 -0.129 0.000 1.282 39 F CB -0.287 38.507 39.000 -0.343 0.000 1.010 39 F HN 0.201 nan 8.300 nan 0.000 0.485 40 L N 0.655 121.894 121.223 0.028 0.000 2.083 40 L HA -0.064 4.279 4.340 0.004 0.000 0.209 40 L C 2.339 179.149 176.870 -0.100 0.000 1.083 40 L CA 2.059 56.867 54.840 -0.053 0.000 0.752 40 L CB -1.383 40.698 42.059 0.037 0.000 0.899 40 L HN 0.169 nan 8.230 nan 0.000 0.433 41 A N -1.977 120.829 122.820 -0.024 0.000 2.067 41 A HA -0.143 4.179 4.320 0.004 0.000 0.217 41 A C 2.105 179.676 177.584 -0.022 0.000 1.156 41 A CA 1.186 53.218 52.037 -0.009 0.000 0.683 41 A CB -0.795 18.233 19.000 0.046 0.000 0.808 41 A HN 0.515 nan 8.150 nan 0.000 0.455 42 F N 0.247 120.068 119.950 -0.214 0.000 2.530 42 F HA 0.292 4.820 4.527 0.002 0.000 0.292 42 F C 2.308 177.862 175.800 -0.409 0.000 1.109 42 F CA 0.531 58.391 58.000 -0.233 0.000 1.450 42 F CB -0.137 38.785 39.000 -0.130 0.000 1.114 42 F HN 0.221 nan 8.300 nan 0.000 0.560 43 A N 1.378 123.846 122.820 -0.587 0.000 2.009 43 A HA -0.214 4.108 4.320 0.004 0.000 0.222 43 A C -0.388 176.934 177.584 -0.437 0.000 1.175 43 A CA 2.135 53.773 52.037 -0.665 0.000 0.651 43 A CB -2.173 16.489 19.000 -0.562 0.000 0.815 43 A HN 0.378 nan 8.150 nan 0.000 0.459 44 P HA -0.058 nan 4.420 nan 0.000 0.225 44 P C 0.288 177.412 177.300 -0.294 0.000 1.148 44 P CA 1.176 64.119 63.100 -0.260 0.000 0.779 44 P CB 0.038 31.619 31.700 -0.199 0.000 0.780 45 D N -1.694 118.418 120.400 -0.479 0.000 2.379 45 D HA 0.044 4.686 4.640 0.004 0.000 0.208 45 D C 0.319 176.401 176.300 -0.363 0.000 1.065 45 D CA 0.227 53.956 54.000 -0.452 0.000 0.848 45 D CB 0.403 40.822 40.800 -0.636 0.000 0.949 45 D HN 0.015 nan 8.370 nan 0.000 0.509 46 V N 2.662 122.360 119.914 -0.360 0.000 2.585 46 V HA 0.019 4.141 4.120 0.004 0.000 0.296 46 V C 1.330 177.408 176.094 -0.027 0.000 1.035 46 V CA 0.177 62.405 62.300 -0.120 0.000 1.084 46 V CB 1.346 33.095 31.823 -0.125 0.000 0.953 46 V HN 0.001 nan 8.190 nan 0.000 0.483 47 R N 3.216 123.757 120.500 0.068 0.000 1.904 47 R HA 0.224 4.566 4.340 0.004 0.000 0.178 47 R C 0.557 176.924 176.300 0.112 0.000 1.718 47 R CA 0.231 56.371 56.100 0.067 0.000 1.331 47 R CB -0.294 30.048 30.300 0.071 0.000 1.089 47 R HN 0.612 nan 8.270 nan 0.000 0.479 48 N N 1.117 119.917 118.700 0.166 0.000 2.817 48 N HA 0.340 5.083 4.740 0.004 0.000 0.234 48 N C -0.889 174.802 175.510 0.301 0.000 1.066 48 N CA -0.209 52.962 53.050 0.201 0.000 0.926 48 N CB 1.101 39.716 38.487 0.213 0.000 1.176 48 N HN 0.235 nan 8.380 nan 0.000 0.506 49 G N 0.509 109.479 108.800 0.284 0.000 2.519 49 G HA2 0.567 4.530 3.960 0.004 0.000 0.307 49 G HA3 0.567 4.530 3.960 0.004 0.000 0.307 49 G C -0.956 174.115 174.900 0.286 0.000 1.266 49 G CA -0.276 45.076 45.100 0.419 0.000 0.970 49 G HN 0.181 nan 8.290 nan 0.000 0.481 50 V N 1.668 121.766 119.914 0.306 0.000 2.444 50 V HA 0.410 4.532 4.120 0.004 0.000 0.294 50 V C -0.616 175.571 176.094 0.154 0.000 1.022 50 V CA -0.751 61.627 62.300 0.130 0.000 0.850 50 V CB 1.416 33.240 31.823 0.003 0.000 0.992 50 V HN 0.718 nan 8.190 nan 0.000 0.426 51 L N 7.062 128.320 121.223 0.060 0.000 2.275 51 L HA 0.678 5.020 4.340 0.004 0.000 0.288 51 L C -0.461 176.344 176.870 -0.108 0.000 1.046 51 L CA 0.215 55.009 54.840 -0.077 0.000 0.805 51 L CB 1.565 43.502 42.059 -0.203 0.000 1.193 51 L HN 0.423 nan 8.230 nan 0.000 0.426 52 V N 5.377 125.214 119.914 -0.127 0.000 2.325 52 V HA 0.479 4.601 4.120 0.004 0.000 0.280 52 V C 0.239 176.252 176.094 -0.134 0.000 1.016 52 V CA -0.267 61.963 62.300 -0.117 0.000 0.818 52 V CB 0.980 32.748 31.823 -0.092 0.000 1.019 52 V HN 0.958 nan 8.190 nan 0.000 0.434 56 R N 1.968 122.532 120.500 0.107 0.000 2.419 56 R HA 0.626 4.968 4.340 0.004 0.000 0.305 56 R C -0.593 175.761 176.300 0.089 0.000 1.242 56 R CA 0.041 56.213 56.100 0.120 0.000 1.105 56 R CB -0.785 29.633 30.300 0.197 0.000 1.116 56 R HN 0.297 nan 8.270 nan 0.000 0.523 57 M N 2.973 122.610 119.600 0.062 0.000 2.383 57 M HA 0.341 4.823 4.480 0.004 0.000 0.325 57 M C -1.544 174.781 176.300 0.041 0.000 1.092 57 M CA -1.995 53.334 55.300 0.049 0.000 0.961 57 M CB 2.506 35.133 32.600 0.045 0.000 1.672 57 M HN 0.204 nan 8.290 nan 0.000 0.438 58 P HA -0.300 nan 4.420 nan 0.000 0.224 58 P C 0.235 177.551 177.300 0.027 0.000 1.130 58 P CA 1.814 64.930 63.100 0.027 0.000 0.976 58 P CB 0.146 31.862 31.700 0.027 0.000 0.781 59 D N -2.288 118.131 120.400 0.031 0.000 2.845 59 D HA 0.091 4.733 4.640 0.004 0.000 0.272 59 D C 1.086 177.406 176.300 0.033 0.000 1.275 59 D CA 0.320 54.338 54.000 0.030 0.000 1.029 59 D CB -0.469 40.350 40.800 0.031 0.000 1.131 59 D HN 0.122 nan 8.370 nan 0.000 0.423 60 M N 2.145 121.768 119.600 0.039 0.000 2.144 60 M HA 0.161 4.643 4.480 0.004 0.000 0.356 60 M C 0.184 176.511 176.300 0.045 0.000 1.217 60 M CA -0.283 55.042 55.300 0.042 0.000 1.087 60 M CB 1.136 33.765 32.600 0.048 0.000 1.609 60 M HN -0.015 nan 8.290 nan 0.000 0.467 61 S N 3.351 119.077 115.700 0.045 0.000 2.608 61 S HA 0.353 4.826 4.470 0.004 0.000 0.261 61 S C 1.136 175.766 174.600 0.050 0.000 1.314 61 S CA -0.231 58.000 58.200 0.051 0.000 0.992 61 S CB 1.093 64.326 63.200 0.057 0.000 0.935 61 S HN 0.895 nan 8.310 nan 0.000 0.564 62 G N 0.030 108.861 108.800 0.052 0.000 2.422 62 G HA2 -0.119 3.844 3.960 0.004 0.000 0.218 62 G HA3 -0.119 3.844 3.960 0.004 0.000 0.218 62 G C 1.175 176.107 174.900 0.053 0.000 1.146 62 G CA 0.849 45.973 45.100 0.039 0.000 0.769 62 G HN 0.626 nan 8.290 nan 0.000 0.547 63 V N 0.612 120.571 119.914 0.075 0.000 2.453 63 V HA -0.120 4.003 4.120 0.004 0.000 0.247 63 V C 2.620 178.742 176.094 0.047 0.000 1.048 63 V CA 1.988 64.329 62.300 0.068 0.000 1.049 63 V CB -0.444 31.424 31.823 0.074 0.000 0.672 63 V HN 0.452 nan 8.190 nan 0.000 0.457 64 E N 0.059 120.286 120.200 0.045 0.000 2.077 64 E HA -0.258 4.095 4.350 0.004 0.000 0.193 64 E C 2.146 178.771 176.600 0.042 0.000 0.989 64 E CA 1.416 57.839 56.400 0.038 0.000 0.800 64 E CB -0.268 29.454 29.700 0.037 0.000 0.746 64 E HN 0.432 nan 8.360 nan 0.000 0.452 65 L N 1.235 122.489 121.223 0.051 0.000 2.012 65 L HA -0.205 4.137 4.340 0.004 0.000 0.210 65 L C 2.018 178.928 176.870 0.066 0.000 1.073 65 L CA 1.670 56.551 54.840 0.067 0.000 0.748 65 L CB -0.448 41.655 42.059 0.073 0.000 0.891 65 L HN 0.124 nan 8.230 nan 0.000 0.431 66 L N -0.925 120.330 121.223 0.052 0.000 2.046 66 L HA -0.214 4.128 4.340 0.004 0.000 0.208 66 L C 2.821 179.711 176.870 0.034 0.000 1.077 66 L CA 1.474 56.341 54.840 0.044 0.000 0.747 66 L CB -0.680 41.398 42.059 0.033 0.000 0.896 66 L HN 0.283 nan 8.230 nan 0.000 0.432 67 R N 0.306 120.822 120.500 0.028 0.000 2.081 67 R HA -0.144 4.199 4.340 0.004 0.000 0.235 67 R C 2.037 178.349 176.300 0.019 0.000 1.131 67 R CA 1.778 57.889 56.100 0.019 0.000 0.960 67 R CB -0.424 29.885 30.300 0.015 0.000 0.856 67 R HN 0.527 nan 8.270 nan 0.000 0.436 68 N N 0.409 119.125 118.700 0.027 0.000 2.120 68 N HA -0.135 4.607 4.740 0.004 0.000 0.188 68 N C 1.819 177.341 175.510 0.021 0.000 1.024 68 N CA 0.795 53.860 53.050 0.024 0.000 0.852 68 N CB -0.049 38.458 38.487 0.032 0.000 1.003 68 N HN 0.114 nan 8.380 nan 0.000 0.424 69 L N 0.348 121.592 121.223 0.034 0.000 2.046 69 L HA -0.093 4.249 4.340 0.004 0.000 0.208 69 L C 2.589 179.466 176.870 0.012 0.000 1.077 69 L CA 1.094 55.951 54.840 0.029 0.000 0.747 69 L CB -0.853 41.245 42.059 0.066 0.000 0.896 69 L HN 0.290 nan 8.230 nan 0.000 0.432 70 G N -0.294 108.514 108.800 0.014 0.000 2.476 70 G HA2 -0.305 3.657 3.960 0.004 0.000 0.218 70 G HA3 -0.305 3.657 3.960 0.004 0.000 0.218 70 G C 1.201 176.100 174.900 -0.001 0.000 1.164 70 G CA 1.082 46.185 45.100 0.004 0.000 0.768 70 G HN 0.322 nan 8.290 nan 0.000 0.560 71 D N 0.307 120.707 120.400 0.000 0.000 2.123 71 D HA -0.084 4.559 4.640 0.004 0.000 0.196 71 D C 2.229 178.524 176.300 -0.009 0.000 0.992 71 D CA 0.542 54.540 54.000 -0.004 0.000 0.833 71 D CB -0.106 40.693 40.800 -0.001 0.000 0.954 71 D HN 0.105 nan 8.370 nan 0.000 0.455 72 L N 0.781 121.997 121.223 -0.012 0.000 2.675 72 L HA -0.044 4.298 4.340 0.004 0.000 0.238 72 L C 0.705 177.562 176.870 -0.022 0.000 1.155 72 L CA 0.785 55.613 54.840 -0.021 0.000 0.881 72 L CB -0.900 41.141 42.059 -0.031 0.000 1.008 72 L HN 0.045 nan 8.230 nan 0.000 0.443 73 K N -0.348 120.042 120.400 -0.016 0.000 3.129 73 K HA -0.172 4.150 4.320 0.004 0.000 0.273 73 K C 0.023 176.612 176.600 -0.017 0.000 1.123 73 K CA 0.610 56.888 56.287 -0.015 0.000 0.800 73 K CB -2.148 30.342 32.500 -0.016 0.000 1.238 73 K HN 0.319 nan 8.250 nan 0.000 0.492 74 I N 1.478 122.038 120.570 -0.017 0.000 2.328 74 I HA 0.134 4.306 4.170 0.004 0.000 0.287 74 I C -0.014 176.103 176.117 -0.001 0.000 1.012 74 I CA -0.692 60.596 61.300 -0.019 0.000 1.195 74 I CB 1.049 39.027 38.000 -0.037 0.000 1.350 74 I HN -0.060 nan 8.210 nan 0.000 0.464 75 N N 7.819 126.520 118.700 0.002 0.000 2.469 75 N HA 0.569 5.311 4.740 0.004 0.000 0.253 75 N C -0.975 174.550 175.510 0.025 0.000 0.970 75 N CA -0.234 52.822 53.050 0.010 0.000 0.940 75 N CB 1.367 39.855 38.487 0.001 0.000 1.128 75 N HN 0.439 nan 8.380 nan 0.000 0.503 76 I N 2.919 123.514 120.570 0.042 0.000 2.447 76 I HA 0.367 4.540 4.170 0.004 0.000 0.287 76 I C -2.131 174.013 176.117 0.044 0.000 1.023 76 I CA -2.324 59.017 61.300 0.068 0.000 1.083 76 I CB 2.384 40.466 38.000 0.136 0.000 1.245 76 I HN 0.231 nan 8.210 nan 0.000 0.434 77 P HA 0.050 nan 4.420 nan 0.000 0.263 77 P C -0.795 176.507 177.300 0.003 0.000 1.195 77 P CA 0.173 63.276 63.100 0.004 0.000 0.762 77 P CB 0.626 32.344 31.700 0.031 0.000 0.799 78 S N 3.252 118.941 115.700 -0.019 0.000 2.536 78 S HA 0.609 5.082 4.470 0.004 0.000 0.287 78 S C -0.004 174.574 174.600 -0.036 0.000 1.101 78 S CA -0.650 57.533 58.200 -0.028 0.000 0.950 78 S CB 1.258 64.446 63.200 -0.020 0.000 1.056 78 S HN 0.315 nan 8.310 nan 0.000 0.481 79 I N 2.127 122.662 120.570 -0.058 0.000 2.465 79 I HA 0.445 4.617 4.170 0.004 0.000 0.291 79 I C -0.884 175.178 176.117 -0.092 0.000 1.014 79 I CA -0.960 60.296 61.300 -0.073 0.000 1.093 79 I CB 1.856 39.787 38.000 -0.115 0.000 1.267 79 I HN 0.258 nan 8.210 nan 0.000 0.431 80 V N 6.916 126.783 119.914 -0.080 0.000 2.394 80 V HA 0.480 4.603 4.120 0.004 0.000 0.282 80 V C 0.047 175.943 176.094 -0.330 0.000 1.031 80 V CA -0.509 61.710 62.300 -0.135 0.000 0.881 80 V CB 1.522 33.350 31.823 0.009 0.000 0.982 80 V HN 0.534 nan 8.190 nan 0.000 0.451 81 I N 2.056 122.462 120.570 -0.274 0.000 2.603 81 I HA 0.957 5.130 4.170 0.004 0.000 0.300 81 I C -0.411 175.562 176.117 -0.239 0.000 1.017 81 I CA -0.311 60.838 61.300 -0.251 0.000 1.098 81 I CB 2.448 40.437 38.000 -0.020 0.000 1.279 81 I HN 0.589 nan 8.210 nan 0.000 0.437 82 T N 2.077 116.488 114.554 -0.238 0.000 2.827 82 T HA 0.517 4.869 4.350 0.004 0.000 0.328 82 T C 0.008 174.596 174.700 -0.187 0.000 1.598 82 T CA 0.006 61.978 62.100 -0.213 0.000 1.043 82 T CB 1.522 70.251 68.868 -0.230 0.000 1.447 82 T HN 0.991 nan 8.240 nan 0.000 0.491 83 G N 0.682 109.300 108.800 -0.304 0.000 3.192 83 G HA2 0.215 4.177 3.960 0.004 0.000 0.239 83 G HA3 0.215 4.177 3.960 0.004 0.000 0.239 83 G C 0.189 174.899 174.900 -0.317 0.000 1.084 83 G CA -0.162 44.744 45.100 -0.324 0.000 0.784 83 G HN 0.709 nan 8.290 nan 0.000 0.540 84 H N 0.327 119.408 119.070 0.019 0.000 2.587 84 H HA 0.361 4.919 4.556 0.004 0.000 0.245 84 H C 0.919 176.303 175.328 0.093 0.000 1.238 84 H CA -0.535 55.540 56.048 0.044 0.000 0.963 84 H CB 0.452 30.235 29.762 0.035 0.000 1.904 84 H HN 0.240 nan 8.280 nan 0.000 0.584 85 G N 0.403 109.325 108.800 0.202 0.000 2.531 85 G HA2 0.507 4.470 3.960 0.004 0.000 0.313 85 G HA3 0.507 4.470 3.960 0.004 0.000 0.313 85 G C -0.677 174.360 174.900 0.229 0.000 1.238 85 G CA -0.473 44.817 45.100 0.318 0.000 0.994 85 G HN 0.371 nan 8.290 nan 0.000 0.493 86 D N -3.369 117.154 120.400 0.205 0.000 2.755 86 D HA 0.157 4.799 4.640 0.004 0.000 0.277 86 D C 0.646 176.951 176.300 0.008 0.000 1.261 86 D CA -0.633 53.423 54.000 0.093 0.000 0.759 86 D CB 0.744 41.582 40.800 0.062 0.000 1.279 86 D HN 0.231 nan 8.370 nan 0.000 0.420 87 V N 0.201 120.107 119.914 -0.012 0.000 2.252 87 V HA -0.124 3.998 4.120 0.004 0.000 0.249 87 V C -0.950 175.075 176.094 -0.115 0.000 1.056 87 V CA 2.419 64.681 62.300 -0.063 0.000 1.022 87 V CB -1.503 30.300 31.823 -0.033 0.000 0.641 87 V HN 0.617 nan 8.190 nan 0.000 0.445 88 P HA -0.219 nan 4.420 nan 0.000 0.213 88 P C 1.925 179.148 177.300 -0.129 0.000 1.170 88 P CA 1.683 64.734 63.100 -0.081 0.000 0.902 88 P CB -0.200 31.475 31.700 -0.042 0.000 0.789 89 M N -0.558 118.967 119.600 -0.126 0.000 2.213 89 M HA -0.051 4.432 4.480 0.004 0.000 0.263 89 M C 1.890 177.917 176.300 -0.455 0.000 1.062 89 M CA 1.618 56.825 55.300 -0.156 0.000 1.105 89 M CB -1.431 31.165 32.600 -0.007 0.000 1.385 89 M HN -0.147 nan 8.290 nan 0.000 0.417 90 A N -1.118 121.246 122.820 -0.759 0.000 1.933 90 A HA -0.101 4.221 4.320 0.004 0.000 0.218 90 A C 2.163 179.370 177.584 -0.629 0.000 1.175 90 A CA 1.967 53.186 52.037 -1.363 0.000 0.628 90 A CB -1.148 17.282 19.000 -0.950 0.000 0.814 90 A HN 0.363 nan 8.150 nan 0.000 0.444 91 V N -0.050 119.656 119.914 -0.347 0.000 2.358 91 V HA -0.242 3.880 4.120 0.004 0.000 0.246 91 V C 2.483 178.481 176.094 -0.160 0.000 1.047 91 V CA 2.172 64.354 62.300 -0.197 0.000 1.035 91 V CB -0.702 31.044 31.823 -0.128 0.000 0.658 91 V HN 0.802 nan 8.190 nan 0.000 0.452 92 E N 0.493 120.595 120.200 -0.162 0.000 2.110 92 E HA -0.232 4.120 4.350 0.004 0.000 0.193 92 E C 2.176 178.727 176.600 -0.081 0.000 0.988 92 E CA 1.447 57.787 56.400 -0.100 0.000 0.804 92 E CB -0.198 29.456 29.700 -0.076 0.000 0.745 92 E HN 0.574 nan 8.360 nan 0.000 0.458 93 A N 0.889 123.638 122.820 -0.118 0.000 1.873 93 A HA -0.147 4.175 4.320 0.004 0.000 0.215 93 A C 2.172 179.740 177.584 -0.026 0.000 1.186 93 A CA 1.499 53.520 52.037 -0.026 0.000 0.616 93 A CB -0.359 18.683 19.000 0.071 0.000 0.823 93 A HN 0.267 nan 8.150 nan 0.000 0.442 94 M N 0.033 119.592 119.600 -0.068 0.000 2.149 94 M HA -0.133 4.349 4.480 0.004 0.000 0.261 94 M C 1.862 178.135 176.300 -0.045 0.000 1.064 94 M CA 1.566 56.837 55.300 -0.048 0.000 1.102 94 M CB -1.245 31.317 32.600 -0.064 0.000 1.369 94 M HN 0.399 nan 8.290 nan 0.000 0.408 95 K N 0.113 120.482 120.400 -0.051 0.000 2.097 95 K HA 0.011 4.333 4.320 0.004 0.000 0.205 95 K C 1.926 178.508 176.600 -0.029 0.000 1.050 95 K CA 1.233 57.496 56.287 -0.040 0.000 0.938 95 K CB -0.199 32.276 32.500 -0.041 0.000 0.718 95 K HN 0.297 nan 8.250 nan 0.000 0.442 96 A N 0.332 123.138 122.820 -0.023 0.000 2.216 96 A HA 0.059 4.381 4.320 0.004 0.000 0.214 96 A C 1.456 179.033 177.584 -0.011 0.000 1.160 96 A CA 1.309 53.340 52.037 -0.010 0.000 0.725 96 A CB -0.357 18.645 19.000 0.003 0.000 0.784 96 A HN 0.471 nan 8.150 nan 0.000 0.472 97 G N -2.665 106.122 108.800 -0.023 0.000 2.192 97 G HA2 0.183 4.145 3.960 0.004 0.000 0.193 97 G HA3 0.183 4.145 3.960 0.004 0.000 0.193 97 G C 0.429 175.303 174.900 -0.043 0.000 0.999 97 G CA 0.076 45.155 45.100 -0.035 0.000 0.659 97 G HN 1.519 nan 8.290 nan 0.000 0.503 98 A N 0.089 122.898 122.820 -0.018 0.000 2.531 98 A HA 0.588 4.910 4.320 0.004 0.000 0.236 98 A C 1.601 179.164 177.584 -0.035 0.000 1.062 98 A CA 0.880 52.913 52.037 -0.006 0.000 0.760 98 A CB 0.743 19.776 19.000 0.055 0.000 0.995 98 A HN 0.988 nan 8.150 nan 0.000 0.501 99 V N 1.287 121.173 119.914 -0.046 0.000 3.052 99 V HA 0.091 4.214 4.120 0.004 0.000 0.254 99 V C 0.552 176.648 176.094 0.003 0.000 1.100 99 V CA 1.796 64.061 62.300 -0.058 0.000 1.112 99 V CB -0.657 31.140 31.823 -0.043 0.000 0.738 99 V HN 0.954 nan 8.190 nan 0.000 0.469 100 D N -2.189 118.222 120.400 0.019 0.000 2.694 100 D HA 0.286 4.929 4.640 0.004 0.000 0.260 100 D C -1.944 174.422 176.300 0.110 0.000 1.250 100 D CA -0.446 53.580 54.000 0.044 0.000 0.763 100 D CB 2.234 43.030 40.800 -0.008 0.000 1.311 100 D HN -0.080 nan 8.370 nan 0.000 0.420 101 F N 2.379 122.292 119.950 -0.062 0.000 2.671 101 F HA 0.572 5.101 4.527 0.004 0.000 0.332 101 F C -1.308 174.456 175.800 -0.061 0.000 1.189 101 F CA -0.498 57.470 58.000 -0.053 0.000 0.988 101 F CB 0.759 39.741 39.000 -0.031 0.000 1.258 101 F HN 0.218 nan 8.300 nan 0.000 0.471 102 I N 5.201 125.594 120.570 -0.295 0.000 2.465 102 I HA 0.341 4.513 4.170 0.004 0.000 0.291 102 I C -0.566 175.431 176.117 -0.200 0.000 1.014 102 I CA -0.792 60.376 61.300 -0.220 0.000 1.093 102 I CB 2.043 39.822 38.000 -0.367 0.000 1.267 102 I HN 0.515 nan 8.210 nan 0.000 0.431 103 E N 5.352 125.535 120.200 -0.029 0.000 2.313 103 E HA 0.315 4.667 4.350 0.004 0.000 0.272 103 E C -0.790 175.903 176.600 0.155 0.000 1.038 103 E CA -0.720 55.692 56.400 0.020 0.000 0.863 103 E CB 1.473 31.208 29.700 0.058 0.000 1.060 103 E HN 0.401 nan 8.360 nan 0.000 0.402 104 K N 2.875 123.315 120.400 0.066 0.000 2.144 104 K HA 0.321 4.643 4.320 0.004 0.000 0.270 104 K C -2.032 174.533 176.600 -0.059 0.000 1.005 104 K CA -1.481 54.789 56.287 -0.029 0.000 0.932 104 K CB 0.507 32.911 32.500 -0.161 0.000 1.021 104 K HN 0.370 nan 8.250 nan 0.000 0.462 105 P HA 0.331 nan 4.420 nan 0.000 0.285 105 P C -1.256 175.974 177.300 -0.116 0.000 1.269 105 P CA -0.550 62.406 63.100 -0.240 0.000 0.844 105 P CB 0.621 32.196 31.700 -0.209 0.000 1.094 106 F N -1.734 118.189 119.950 -0.046 0.000 2.603 106 F HA 0.587 5.116 4.527 0.003 0.000 0.317 106 F C -0.006 175.777 175.800 -0.028 0.000 1.066 106 F CA -1.480 56.497 58.000 -0.037 0.000 0.941 106 F CB 0.654 39.626 39.000 -0.048 0.000 1.291 106 F HN 0.049 nan 8.300 nan 0.000 0.472 107 E N 1.011 121.355 120.200 0.239 0.000 2.392 107 E HA 0.052 4.404 4.350 0.004 0.000 0.259 107 E C 0.243 176.977 176.600 0.224 0.000 1.108 107 E CA 0.020 56.509 56.400 0.149 0.000 0.916 107 E CB 0.759 30.516 29.700 0.094 0.000 0.989 107 E HN 0.655 nan 8.360 nan 0.000 0.432 108 D N 0.836 121.319 120.400 0.138 0.000 2.123 108 D HA -0.152 4.490 4.640 0.004 0.000 0.196 108 D C 1.762 178.123 176.300 0.101 0.000 0.992 108 D CA 2.123 56.202 54.000 0.133 0.000 0.833 108 D CB -0.357 40.492 40.800 0.082 0.000 0.954 108 D HN 0.566 nan 8.370 nan 0.000 0.455 109 T N -0.640 113.962 114.554 0.079 0.000 2.803 109 T HA -0.130 4.223 4.350 0.004 0.000 0.269 109 T C 2.242 176.962 174.700 0.034 0.000 1.052 109 T CA 1.049 63.183 62.100 0.057 0.000 1.136 109 T CB -0.760 68.137 68.868 0.049 0.000 0.864 109 T HN -0.004 nan 8.240 nan 0.000 0.467 110 V N 1.294 121.231 119.914 0.039 0.000 2.261 110 V HA -0.081 4.042 4.120 0.004 0.000 0.246 110 V C 2.477 178.494 176.094 -0.128 0.000 1.047 110 V CA 1.606 63.891 62.300 -0.026 0.000 1.015 110 V CB -0.717 31.104 31.823 -0.003 0.000 0.642 110 V HN 0.407 nan 8.190 nan 0.000 0.446 111 I N -0.405 120.061 120.570 -0.174 0.000 2.315 111 I HA -0.145 4.027 4.170 0.004 0.000 0.248 111 I C 2.057 178.068 176.117 -0.176 0.000 1.117 111 I CA 1.345 62.473 61.300 -0.287 0.000 1.404 111 I CB -0.272 37.555 38.000 -0.287 0.000 1.071 111 I HN 0.179 nan 8.210 nan 0.000 0.419 112 I N 0.376 120.885 120.570 -0.101 0.000 2.127 112 I HA -0.321 3.851 4.170 0.004 0.000 0.241 112 I C 2.360 178.470 176.117 -0.012 0.000 1.075 112 I CA 1.714 62.962 61.300 -0.087 0.000 1.334 112 I CB -0.571 37.459 38.000 0.050 0.000 1.040 112 I HN 0.278 nan 8.210 nan 0.000 0.405 113 E N 0.891 121.092 120.200 0.002 0.000 2.085 113 E HA -0.239 4.113 4.350 0.004 0.000 0.194 113 E C 2.311 178.901 176.600 -0.017 0.000 0.994 113 E CA 1.359 57.767 56.400 0.013 0.000 0.801 113 E CB -0.224 29.480 29.700 0.006 0.000 0.743 113 E HN 0.537 nan 8.360 nan 0.000 0.453 114 A N 1.294 124.074 122.820 -0.067 0.000 1.902 114 A HA -0.176 4.146 4.320 0.004 0.000 0.217 114 A C 2.188 179.732 177.584 -0.067 0.000 1.181 114 A CA 1.098 53.088 52.037 -0.079 0.000 0.623 114 A CB -0.576 18.338 19.000 -0.142 0.000 0.818 114 A HN 0.135 nan 8.150 nan 0.000 0.443 115 I N -0.495 120.022 120.570 -0.088 0.000 2.179 115 I HA -0.263 3.909 4.170 0.004 0.000 0.242 115 I C 2.506 178.618 176.117 -0.007 0.000 1.088 115 I CA 1.652 62.908 61.300 -0.074 0.000 1.357 115 I CB -0.481 37.425 38.000 -0.158 0.000 1.051 115 I HN 0.435 nan 8.210 nan 0.000 0.409 116 E N 0.543 120.793 120.200 0.083 0.000 2.110 116 E HA -0.206 4.146 4.350 0.004 0.000 0.193 116 E C 2.361 178.962 176.600 0.001 0.000 0.988 116 E CA 0.971 57.449 56.400 0.129 0.000 0.804 116 E CB -0.041 29.769 29.700 0.183 0.000 0.745 116 E HN 0.448 nan 8.360 nan 0.000 0.458 117 R N 0.428 120.914 120.500 -0.023 0.000 2.075 117 R HA -0.033 4.309 4.340 0.004 0.000 0.232 117 R C 2.427 178.661 176.300 -0.110 0.000 1.126 117 R CA 0.987 57.043 56.100 -0.073 0.000 0.963 117 R CB -0.301 29.971 30.300 -0.048 0.000 0.858 117 R HN 0.085 nan 8.270 nan 0.000 0.435 118 A N 1.391 124.195 122.820 -0.027 0.000 1.940 118 A HA -0.206 4.117 4.320 0.004 0.000 0.219 118 A C 2.182 179.748 177.584 -0.031 0.000 1.176 118 A CA 2.047 54.131 52.037 0.078 0.000 0.631 118 A CB -0.589 18.423 19.000 0.020 0.000 0.814 118 A HN 0.458 nan 8.150 nan 0.000 0.446 119 S N -0.270 115.306 115.700 -0.207 0.000 2.474 119 S HA -0.107 4.365 4.470 0.004 0.000 0.235 119 S C 1.355 175.846 174.600 -0.182 0.000 0.997 119 S CA 1.169 59.158 58.200 -0.353 0.000 0.949 119 S CB -0.358 62.324 63.200 -0.863 0.000 0.766 119 S HN 0.695 nan 8.310 nan 0.000 0.517 120 E N 0.234 120.331 120.200 -0.172 0.000 2.358 120 E HA -0.051 4.301 4.350 0.004 0.000 0.195 120 E C 1.623 178.118 176.600 -0.174 0.000 1.010 120 E CA 0.657 56.956 56.400 -0.169 0.000 0.856 120 E CB -0.101 29.472 29.700 -0.212 0.000 0.795 120 E HN 0.647 nan 8.360 nan 0.000 0.504 121 H N 0.276 119.316 119.070 -0.050 0.000 2.436 121 H HA 0.050 4.608 4.556 0.004 0.000 0.294 121 H C 1.262 176.573 175.328 -0.028 0.000 1.048 121 H CA 0.364 56.392 56.048 -0.034 0.000 1.353 121 H CB -0.055 29.686 29.762 -0.035 0.000 1.414 121 H HN 0.107 nan 8.280 nan 0.000 0.536 122 L N 0.000 121.262 121.223 0.065 0.000 2.949 122 L HA 0.000 4.342 4.340 0.004 0.000 0.249 122 L CA 0.000 54.863 54.840 0.038 0.000 0.813 122 L CB 0.000 42.061 42.059 0.004 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502