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 1tq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM XXRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 1.303 121.509 120.200 0.010 0.000 2.249 2 E HA 0.241 4.606 4.350 0.024 0.000 0.280 2 E C -0.503 176.110 176.600 0.021 0.000 1.016 2 E CA -0.412 55.997 56.400 0.015 0.000 0.830 2 E CB 1.189 30.897 29.700 0.014 0.000 1.081 2 E HN 0.572 nan 8.360 nan 0.000 0.395 3 S N 3.046 118.761 115.700 0.025 0.000 2.603 3 S HA 0.268 4.753 4.470 0.024 0.000 0.268 3 S C 1.060 175.688 174.600 0.046 0.000 1.317 3 S CA 0.028 58.246 58.200 0.030 0.000 1.012 3 S CB 1.556 64.772 63.200 0.026 0.000 0.926 3 S HN 0.651 nan 8.310 nan 0.000 0.539 4 A N 2.210 125.058 122.820 0.046 0.000 1.969 4 A HA 0.232 4.567 4.320 0.024 0.000 0.218 4 A C 2.323 179.967 177.584 0.101 0.000 1.169 4 A CA 1.525 53.603 52.037 0.068 0.000 0.635 4 A CB -1.475 17.552 19.000 0.046 0.000 0.810 4 A HN 1.339 nan 8.150 nan 0.000 0.445 5 A N -0.355 122.508 122.820 0.070 0.000 1.970 5 A HA 0.319 4.654 4.320 0.024 0.000 0.216 5 A C 2.416 180.087 177.584 0.144 0.000 1.170 5 A CA 1.587 53.673 52.037 0.083 0.000 0.645 5 A CB -0.741 18.275 19.000 0.028 0.000 0.816 5 A HN 0.882 nan 8.150 nan 0.000 0.447 6 A N 0.072 122.952 122.820 0.100 0.000 1.897 6 A HA -0.101 4.234 4.320 0.024 0.000 0.215 6 A C 2.101 179.744 177.584 0.098 0.000 1.181 6 A CA 1.828 53.917 52.037 0.087 0.000 0.620 6 A CB -0.443 18.587 19.000 0.050 0.000 0.821 6 A HN 0.512 nan 8.150 nan 0.000 0.443 7 K N -1.311 119.148 120.400 0.099 0.000 2.063 7 K HA -0.193 4.141 4.320 0.024 0.000 0.208 7 K C 1.771 178.442 176.600 0.119 0.000 1.048 7 K CA 1.829 58.165 56.287 0.082 0.000 0.928 7 K CB -0.365 32.184 32.500 0.082 0.000 0.713 7 K HN 0.406 nan 8.250 nan 0.000 0.442 8 F N 1.919 121.911 119.950 0.070 0.000 2.216 8 F HA -0.147 4.401 4.527 0.034 0.000 0.300 8 F C 1.814 177.690 175.800 0.127 0.000 1.085 8 F CA 1.597 59.688 58.000 0.152 0.000 1.326 8 F CB 0.115 39.183 39.000 0.113 0.000 1.027 8 F HN 0.148 nan 8.300 nan 0.000 0.497 9 E N -0.120 120.200 120.200 0.200 0.000 2.076 9 E HA -0.202 4.163 4.350 0.024 0.000 0.190 9 E C 2.283 178.858 176.600 -0.042 0.000 0.979 9 E CA 0.817 57.270 56.400 0.088 0.000 0.807 9 E CB -0.241 29.537 29.700 0.130 0.000 0.761 9 E HN 0.392 nan 8.360 nan 0.000 0.454 10 R N 1.075 121.552 120.500 -0.039 0.000 2.115 10 R HA -0.158 4.197 4.340 0.024 0.000 0.230 10 R C 1.916 178.119 176.300 -0.162 0.000 1.111 10 R CA 1.474 57.529 56.100 -0.075 0.000 0.976 10 R CB 0.097 30.367 30.300 -0.049 0.000 0.870 10 R HN 0.182 nan 8.270 nan 0.000 0.445 11 Q N -1.454 118.187 119.800 -0.265 0.000 2.250 11 Q HA -0.015 4.340 4.340 0.024 0.000 0.200 11 Q C 1.079 176.648 176.000 -0.717 0.000 0.941 11 Q CA 0.707 56.210 55.803 -0.500 0.000 0.872 11 Q CB 0.499 28.844 28.738 -0.654 0.000 0.965 11 Q HN 0.578 nan 8.270 nan 0.000 0.480 12 H N -1.641 117.179 119.070 -0.417 0.000 2.986 12 H HA 0.256 4.827 4.556 0.026 0.000 0.267 12 H C 0.108 175.252 175.328 -0.307 0.000 1.072 12 H CA 0.068 55.841 56.048 -0.458 0.000 1.202 12 H CB 0.936 30.160 29.762 -0.897 0.000 1.535 12 H HN 0.104 nan 8.280 nan 0.000 0.522 13 M N 1.262 120.776 119.600 -0.143 0.000 2.238 13 M HA 0.209 4.704 4.480 0.024 0.000 0.350 13 M C -0.510 175.770 176.300 -0.034 0.000 1.138 13 M CA -0.140 55.133 55.300 -0.045 0.000 1.040 13 M CB 1.610 34.217 32.600 0.012 0.000 1.639 13 M HN -0.020 nan 8.290 nan 0.000 0.451 14 D N 1.727 122.119 120.400 -0.013 0.000 3.118 14 D HA 0.187 4.842 4.640 0.024 0.000 0.259 14 D C -0.968 175.333 176.300 0.003 0.000 1.292 14 D CA -0.017 53.977 54.000 -0.010 0.000 0.784 14 D CB 0.720 41.508 40.800 -0.019 0.000 1.413 14 D HN 0.425 nan 8.370 nan 0.000 0.583 15 S N -0.533 115.174 115.700 0.011 0.000 2.564 15 S HA 0.529 5.014 4.470 0.024 0.000 0.278 15 S C 1.546 176.153 174.600 0.012 0.000 1.333 15 S CA 0.187 58.396 58.200 0.015 0.000 1.048 15 S CB 1.407 64.620 63.200 0.022 0.000 0.900 15 S HN 0.701 nan 8.310 nan 0.000 0.505 16 G N 1.804 110.610 108.800 0.011 0.000 2.143 16 G HA2 -0.211 3.764 3.960 0.024 0.000 0.249 16 G HA3 -0.211 3.764 3.960 0.024 0.000 0.249 16 G C -0.197 174.709 174.900 0.009 0.000 0.981 16 G CA -0.117 44.989 45.100 0.010 0.000 0.665 16 G HN 0.665 nan 8.290 nan 0.000 0.528 17 N N -0.816 117.889 118.700 0.007 0.000 2.708 17 N HA 0.758 5.513 4.740 0.024 0.000 0.257 17 N C -0.555 174.956 175.510 0.001 0.000 1.373 17 N CA 0.327 53.381 53.050 0.006 0.000 0.843 17 N CB 2.065 40.558 38.487 0.010 0.000 1.503 17 N HN 0.989 nan 8.380 nan 0.000 0.504 18 S N -1.150 114.549 115.700 -0.002 0.000 2.627 18 S HA 0.444 4.928 4.470 0.024 0.000 0.268 18 S C -2.733 171.860 174.600 -0.011 0.000 1.130 18 S CA -0.714 57.482 58.200 -0.007 0.000 0.819 18 S CB 1.568 64.763 63.200 -0.008 0.000 1.100 18 S HN 0.177 nan 8.310 nan 0.000 0.465 19 P HA 0.001 nan 4.420 nan 0.000 0.223 19 P C 0.985 178.261 177.300 -0.039 0.000 1.144 19 P CA 1.476 64.562 63.100 -0.023 0.000 0.783 19 P CB -0.130 31.556 31.700 -0.023 0.000 0.771 20 S N -3.684 111.994 115.700 -0.036 0.000 2.557 20 S HA 0.280 4.764 4.470 0.024 0.000 0.223 20 S C 0.736 175.308 174.600 -0.047 0.000 0.969 20 S CA -0.178 57.994 58.200 -0.047 0.000 0.927 20 S CB -0.163 63.015 63.200 -0.036 0.000 0.806 20 S HN -0.029 nan 8.310 nan 0.000 0.489 21 S N 0.964 116.642 115.700 -0.037 0.000 2.777 21 S HA 0.295 4.780 4.470 0.024 0.000 0.140 21 S C -0.731 173.862 174.600 -0.011 0.000 1.233 21 S CA -0.437 57.746 58.200 -0.028 0.000 1.157 21 S CB 0.314 63.504 63.200 -0.016 0.000 1.600 21 S HN 0.247 nan 8.310 nan 0.000 0.432 22 S N 2.348 118.041 115.700 -0.011 0.000 3.729 22 S HA 0.223 4.708 4.470 0.024 0.000 0.235 22 S C 1.512 176.156 174.600 0.073 0.000 1.367 22 S CA 0.142 58.365 58.200 0.038 0.000 0.907 22 S CB -0.254 62.992 63.200 0.077 0.000 1.471 22 S HN 0.842 nan 8.310 nan 0.000 0.476 23 S N 3.275 119.007 115.700 0.053 0.000 2.469 23 S HA -0.037 4.448 4.470 0.024 0.000 0.238 23 S C 1.254 175.910 174.600 0.093 0.000 0.998 23 S CA 0.926 59.166 58.200 0.067 0.000 0.957 23 S CB -0.245 62.982 63.200 0.046 0.000 0.764 23 S HN 0.635 nan 8.310 nan 0.000 0.514 24 N N 0.094 118.844 118.700 0.084 0.000 2.280 24 N HA 0.195 4.950 4.740 0.024 0.000 0.192 24 N C 0.728 176.279 175.510 0.068 0.000 1.109 24 N CA -0.015 53.078 53.050 0.071 0.000 0.855 24 N CB -0.499 38.009 38.487 0.035 0.000 0.974 24 N HN 0.546 nan 8.380 nan 0.000 0.482 25 Y N 0.901 121.188 120.300 -0.021 0.000 2.030 25 Y HA -0.414 4.119 4.550 -0.029 0.000 0.272 25 Y C 2.174 178.035 175.900 -0.066 0.000 1.185 25 Y CA 1.747 59.810 58.100 -0.063 0.000 1.120 25 Y CB -0.606 37.812 38.460 -0.070 0.000 0.955 25 Y HN 0.116 nan 8.280 nan 0.000 0.495 26 c N 0.626 119.235 118.600 0.015 0.000 2.413 26 c HA -0.213 4.371 4.570 0.024 0.000 0.276 26 c C 2.555 176.573 174.090 -0.120 0.000 1.236 26 c CA 1.333 57.623 56.329 -0.065 0.000 1.735 26 c CB -1.468 41.105 42.510 0.105 0.000 2.031 26 c HN 0.650 nan 8.230 nan 0.000 0.474 27 N N 1.061 119.787 118.700 0.044 0.000 2.061 27 N HA -0.109 4.645 4.740 0.024 0.000 0.193 27 N C 1.568 177.067 175.510 -0.017 0.000 1.030 27 N CA 1.364 54.480 53.050 0.110 0.000 0.856 27 N CB -0.606 37.942 38.487 0.102 0.000 1.023 27 N HN 0.508 nan 8.380 nan 0.000 0.424 28 L N 0.030 121.188 121.223 -0.108 0.000 2.005 28 L HA -0.068 4.287 4.340 0.024 0.000 0.207 28 L C 2.392 179.119 176.870 -0.238 0.000 1.072 28 L CA 0.896 55.639 54.840 -0.161 0.000 0.744 28 L CB -0.325 41.620 42.059 -0.191 0.000 0.895 28 L HN 0.125 nan 8.230 nan 0.000 0.433 29 M N -1.094 118.246 119.600 -0.433 0.000 2.175 29 M HA -0.067 4.427 4.480 0.024 0.000 0.264 29 M C 1.353 177.545 176.300 -0.179 0.000 1.063 29 M CA 1.196 56.196 55.300 -0.500 0.000 1.119 29 M CB -0.529 31.381 32.600 -1.150 0.000 1.377 29 M HN 0.152 nan 8.290 nan 0.000 0.415 34 K N 0.285 120.703 120.400 0.029 0.000 3.161 34 K HA -0.137 4.198 4.320 0.024 0.000 0.270 34 K C 0.338 176.960 176.600 0.038 0.000 1.115 34 K CA 0.957 57.264 56.287 0.033 0.000 0.789 34 K CB -2.130 30.387 32.500 0.027 0.000 1.256 34 K HN 0.347 nan 8.250 nan 0.000 0.492 35 M N -0.169 119.456 119.600 0.041 0.000 2.576 35 M HA 0.032 4.527 4.480 0.024 0.000 0.322 35 M C 0.864 177.223 176.300 0.098 0.000 1.184 35 M CA 0.500 55.825 55.300 0.042 0.000 0.967 35 M CB 0.529 33.125 32.600 -0.006 0.000 1.372 35 M HN 0.249 nan 8.290 nan 0.000 0.509 36 T N -3.841 110.787 114.554 0.124 0.000 3.262 36 T HA 0.209 4.573 4.350 0.024 0.000 0.300 36 T C 0.054 174.901 174.700 0.245 0.000 0.959 36 T CA -0.533 61.689 62.100 0.203 0.000 0.936 36 T CB 0.276 69.267 68.868 0.206 0.000 1.169 36 T HN 0.127 nan 8.240 nan 0.000 0.532 37 Q N 1.469 121.362 119.800 0.156 0.000 2.314 37 Q HA 0.589 4.943 4.340 0.024 0.000 0.257 37 Q C 1.182 177.234 176.000 0.086 0.000 0.975 37 Q CA 0.443 56.338 55.803 0.154 0.000 0.933 37 Q CB 1.067 29.856 28.738 0.086 0.000 1.195 37 Q HN 0.551 nan 8.270 nan 0.000 0.426 38 G N 3.423 112.262 108.800 0.065 0.000 3.400 38 G HA2 -0.294 3.681 3.960 0.024 0.000 0.209 38 G HA3 -0.294 3.681 3.960 0.024 0.000 0.209 38 G C -0.119 174.279 174.900 -0.837 0.000 1.411 38 G CA 0.327 45.281 45.100 -0.243 0.000 0.917 38 G HN 0.679 nan 8.290 nan 0.000 0.570 39 K N -0.935 119.185 120.400 -0.468 0.000 2.571 39 K HA 0.707 5.041 4.320 0.024 0.000 0.289 39 K C -0.750 175.876 176.600 0.043 0.000 1.028 39 K CA -0.339 55.695 56.287 -0.423 0.000 0.895 39 K CB 0.723 33.056 32.500 -0.279 0.000 1.534 39 K HN 0.550 nan 8.250 nan 0.000 0.421 40 c N 1.480 120.163 118.600 0.139 0.000 2.373 40 c HA 0.380 4.964 4.570 0.024 0.000 0.354 40 c C 0.116 174.304 174.090 0.163 0.000 1.249 40 c CA -0.564 55.884 56.329 0.199 0.000 1.784 40 c CB -0.700 41.893 42.510 0.139 0.000 2.408 40 c HN 0.793 nan 8.230 nan 0.000 0.542 41 K N 4.485 125.001 120.400 0.194 0.000 2.472 41 K HA 0.042 4.377 4.320 0.024 0.000 0.280 41 K C -1.444 175.287 176.600 0.218 0.000 1.028 41 K CA -0.648 55.723 56.287 0.139 0.000 1.045 41 K CB 0.716 33.262 32.500 0.077 0.000 0.902 41 K HN 0.368 nan 8.250 nan 0.000 0.478 42 P HA -0.149 nan 4.420 nan 0.000 0.214 42 P C -0.528 176.875 177.300 0.172 0.000 1.163 42 P CA 0.786 63.962 63.100 0.126 0.000 0.883 42 P CB 0.250 31.990 31.700 0.068 0.000 0.788 43 V N -1.453 118.531 119.914 0.117 0.000 2.888 43 V HA 0.563 4.698 4.120 0.024 0.000 0.309 43 V C -0.794 175.287 176.094 -0.023 0.000 1.114 43 V CA -0.674 61.674 62.300 0.079 0.000 0.940 43 V CB 1.963 33.823 31.823 0.061 0.000 1.021 43 V HN -0.036 nan 8.190 nan 0.000 0.426 44 N N 0.507 119.135 118.700 -0.119 0.000 2.431 44 N HA 0.583 5.338 4.740 0.024 0.000 0.275 44 N C -1.277 173.960 175.510 -0.454 0.000 1.091 44 N CA -0.257 52.600 53.050 -0.322 0.000 0.922 44 N CB 2.396 40.626 38.487 -0.427 0.000 1.666 44 N HN 0.714 nan 8.380 nan 0.000 0.484 45 T N 2.418 116.557 114.554 -0.691 0.000 2.823 45 T HA 0.512 4.877 4.350 0.024 0.000 0.279 45 T C -1.050 173.146 174.700 -0.840 0.000 0.998 45 T CA -0.118 61.523 62.100 -0.765 0.000 0.994 45 T CB 0.254 68.377 68.868 -1.242 0.000 0.960 45 T HN 0.231 nan 8.240 nan 0.000 0.448 46 F N 1.978 121.719 119.950 -0.348 0.000 2.436 46 F HA 0.535 5.087 4.527 0.042 0.000 0.340 46 F C -0.029 175.448 175.800 -0.538 0.000 1.113 46 F CA -1.017 56.802 58.000 -0.302 0.000 1.022 46 F CB 1.492 40.473 39.000 -0.032 0.000 1.128 46 F HN 0.174 nan 8.300 nan 0.000 0.466 47 V N 4.070 123.840 119.914 -0.239 0.000 2.347 47 V HA 0.226 4.361 4.120 0.024 0.000 0.280 47 V C -0.263 175.683 176.094 -0.245 0.000 1.021 47 V CA -0.865 61.267 62.300 -0.281 0.000 0.847 47 V CB 0.803 32.588 31.823 -0.064 0.000 0.990 47 V HN 0.581 nan 8.190 nan 0.000 0.444 48 H N 4.222 123.321 119.070 0.049 0.000 2.588 48 H HA 0.545 5.117 4.556 0.026 0.000 0.223 48 H C -0.103 175.233 175.328 0.014 0.000 1.804 48 H CA -0.189 55.871 56.048 0.020 0.000 1.269 48 H CB 0.128 29.876 29.762 -0.024 0.000 1.670 48 H HN 0.639 nan 8.280 nan 0.000 0.539 49 E N 0.517 120.768 120.200 0.085 0.000 2.449 49 E HA 0.206 4.570 4.350 0.024 0.000 0.278 49 E C -0.172 176.457 176.600 0.049 0.000 0.992 49 E CA -0.770 55.664 56.400 0.057 0.000 0.807 49 E CB 1.816 31.540 29.700 0.040 0.000 1.350 49 E HN 0.367 nan 8.360 nan 0.000 0.462 50 S N 0.112 115.834 115.700 0.037 0.000 2.579 50 S HA 0.045 4.530 4.470 0.024 0.000 0.275 50 S C 1.167 175.784 174.600 0.029 0.000 1.345 50 S CA -0.503 57.715 58.200 0.031 0.000 1.031 50 S CB 0.637 63.850 63.200 0.022 0.000 0.892 50 S HN 0.528 nan 8.310 nan 0.000 0.529 51 L N 2.299 123.538 121.223 0.027 0.000 2.083 51 L HA 0.043 4.398 4.340 0.024 0.000 0.209 51 L C 2.565 179.444 176.870 0.015 0.000 1.083 51 L CA 2.278 57.132 54.840 0.024 0.000 0.752 51 L CB -1.628 40.444 42.059 0.022 0.000 0.899 51 L HN 0.960 nan 8.230 nan 0.000 0.433 52 A N -0.883 121.944 122.820 0.012 0.000 1.877 52 A HA -0.234 4.100 4.320 0.024 0.000 0.216 52 A C 2.046 179.633 177.584 0.005 0.000 1.186 52 A CA 1.940 53.981 52.037 0.006 0.000 0.620 52 A CB -0.846 18.158 19.000 0.006 0.000 0.822 52 A HN 0.496 nan 8.150 nan 0.000 0.443 53 D N -0.564 119.843 120.400 0.012 0.000 2.178 53 D HA -0.076 4.579 4.640 0.024 0.000 0.201 53 D C 2.007 178.316 176.300 0.016 0.000 0.980 53 D CA 1.299 55.308 54.000 0.014 0.000 0.842 53 D CB -0.116 40.695 40.800 0.019 0.000 0.948 53 D HN 0.245 nan 8.370 nan 0.000 0.472 54 V N 0.534 120.459 119.914 0.019 0.000 2.446 54 V HA -0.124 4.011 4.120 0.024 0.000 0.244 54 V C 2.254 178.350 176.094 0.004 0.000 1.039 54 V CA 1.107 63.421 62.300 0.024 0.000 1.045 54 V CB -0.229 31.618 31.823 0.039 0.000 0.681 54 V HN 0.096 nan 8.190 nan 0.000 0.459 55 K N 0.811 121.208 120.400 -0.005 0.000 2.103 55 K HA -0.125 4.210 4.320 0.024 0.000 0.207 55 K C 2.240 178.810 176.600 -0.051 0.000 1.048 55 K CA 1.458 57.728 56.287 -0.027 0.000 0.930 55 K CB -0.451 32.035 32.500 -0.022 0.000 0.716 55 K HN 0.452 nan 8.250 nan 0.000 0.444 56 A N 0.997 123.797 122.820 -0.033 0.000 2.076 56 A HA -0.127 4.208 4.320 0.024 0.000 0.220 56 A C 2.192 179.748 177.584 -0.047 0.000 1.160 56 A CA 1.263 53.278 52.037 -0.037 0.000 0.653 56 A CB -0.588 18.404 19.000 -0.013 0.000 0.801 56 A HN 0.092 nan 8.150 nan 0.000 0.455 57 V N -1.106 118.785 119.914 -0.038 0.000 2.594 57 V HA -0.291 3.843 4.120 0.024 0.000 0.253 57 V C 2.309 178.336 176.094 -0.111 0.000 1.069 57 V CA 1.751 64.038 62.300 -0.021 0.000 1.082 57 V CB -1.112 30.718 31.823 0.011 0.000 0.680 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N -0.324 118.125 118.600 -0.251 0.000 2.449 58 c HA -0.032 4.553 4.570 0.024 0.000 0.283 58 c C 2.550 176.288 174.090 -0.587 0.000 1.453 58 c CA 0.967 56.920 56.329 -0.626 0.000 1.779 58 c CB -1.286 40.968 42.510 -0.427 0.000 1.779 58 c HN 0.543 nan 8.230 nan 0.000 0.546 59 S N -0.535 115.025 115.700 -0.232 0.000 2.539 59 S HA 0.116 4.600 4.470 0.024 0.000 0.221 59 S C 0.738 175.346 174.600 0.013 0.000 0.987 59 S CA 0.009 58.149 58.200 -0.099 0.000 0.929 59 S CB 0.223 63.388 63.200 -0.058 0.000 0.832 59 S HN 0.691 nan 8.310 nan 0.000 0.492 60 Q N 1.097 120.938 119.800 0.069 0.000 2.665 60 Q HA 0.355 4.710 4.340 0.024 0.000 0.176 60 Q C -0.086 176.034 176.000 0.200 0.000 1.025 60 Q CA -0.737 55.138 55.803 0.120 0.000 0.953 60 Q CB 0.378 29.167 28.738 0.086 0.000 2.143 60 Q HN 0.025 nan 8.270 nan 0.000 0.464 61 K N 1.943 122.411 120.400 0.112 0.000 2.320 61 K HA -0.071 4.264 4.320 0.024 0.000 0.273 61 K C -0.565 176.033 176.600 -0.003 0.000 1.146 61 K CA 0.328 56.645 56.287 0.049 0.000 1.144 61 K CB 0.103 32.603 32.500 -0.001 0.000 0.878 61 K HN 0.199 nan 8.250 nan 0.000 0.458 62 K N 3.337 123.690 120.400 -0.079 0.000 2.451 62 K HA 0.038 4.373 4.320 0.024 0.000 0.280 62 K C -0.227 176.217 176.600 -0.260 0.000 1.020 62 K CA -0.062 56.004 56.287 -0.368 0.000 1.008 62 K CB 0.537 32.864 32.500 -0.289 0.000 0.917 62 K HN 0.483 nan 8.250 nan 0.000 0.478 63 V N -0.287 119.441 119.914 -0.310 0.000 3.202 63 V HA 0.451 4.586 4.120 0.024 0.000 0.306 63 V C -0.476 175.514 176.094 -0.173 0.000 1.283 63 V CA -1.068 61.121 62.300 -0.184 0.000 1.065 63 V CB 1.826 33.569 31.823 -0.133 0.000 1.079 63 V HN 0.639 nan 8.190 nan 0.000 0.448 64 T N 1.155 115.641 114.554 -0.113 0.000 2.845 64 T HA 0.456 4.821 4.350 0.024 0.000 0.288 64 T C 0.196 174.856 174.700 -0.067 0.000 0.980 64 T CA -0.104 61.944 62.100 -0.088 0.000 1.071 64 T CB 0.746 69.575 68.868 -0.065 0.000 0.941 64 T HN 0.994 nan 8.240 nan 0.000 0.487 65 c N 2.606 121.176 118.600 -0.050 0.000 2.705 65 c HA 0.161 4.746 4.570 0.024 0.000 0.348 65 c C 2.443 176.526 174.090 -0.011 0.000 1.386 65 c CA -0.601 55.718 56.329 -0.015 0.000 2.361 65 c CB -0.053 42.461 42.510 0.007 0.000 2.486 65 c HN 0.993 nan 8.230 nan 0.000 0.728 66 K N 1.291 121.698 120.400 0.012 0.000 2.057 66 K HA -0.162 4.173 4.320 0.024 0.000 0.207 66 K C 1.725 178.326 176.600 0.001 0.000 1.049 66 K CA 1.981 58.274 56.287 0.010 0.000 0.931 66 K CB -0.208 32.310 32.500 0.031 0.000 0.714 66 K HN 0.816 nan 8.250 nan 0.000 0.440 67 N N -0.756 117.941 118.700 -0.004 0.000 2.461 67 N HA -0.032 4.723 4.740 0.024 0.000 0.188 67 N C 0.935 176.431 175.510 -0.024 0.000 1.134 67 N CA 1.290 54.331 53.050 -0.016 0.000 0.878 67 N CB 0.646 39.116 38.487 -0.029 0.000 0.972 67 N HN 0.344 nan 8.380 nan 0.000 0.456 68 G N -0.707 108.078 108.800 -0.026 0.000 2.218 68 G HA2 -0.252 3.723 3.960 0.024 0.000 0.216 68 G HA3 -0.252 3.723 3.960 0.024 0.000 0.216 68 G C -0.209 174.669 174.900 -0.036 0.000 0.994 68 G CA -0.077 45.005 45.100 -0.030 0.000 0.637 68 G HN 0.472 nan 8.290 nan 0.000 0.505 69 Q N 0.659 120.435 119.800 -0.041 0.000 2.421 69 Q HA 0.449 4.804 4.340 0.024 0.000 0.255 69 Q C 1.387 177.357 176.000 -0.050 0.000 1.013 69 Q CA 0.982 56.759 55.803 -0.044 0.000 0.895 69 Q CB 0.561 29.268 28.738 -0.052 0.000 1.271 69 Q HN 0.459 nan 8.270 nan 0.000 0.460 70 T N -2.107 112.415 114.554 -0.053 0.000 3.215 70 T HA 0.091 4.456 4.350 0.024 0.000 0.271 70 T C 0.174 174.810 174.700 -0.107 0.000 1.012 70 T CA -0.515 61.536 62.100 -0.082 0.000 0.899 70 T CB -0.121 68.703 68.868 -0.072 0.000 1.089 70 T HN 0.588 nan 8.240 nan 0.000 0.552 71 N N 0.443 119.105 118.700 -0.062 0.000 2.451 71 N HA 0.194 4.948 4.740 0.024 0.000 0.264 71 N C -0.471 175.029 175.510 -0.016 0.000 1.167 71 N CA -0.490 52.551 53.050 -0.014 0.000 0.898 71 N CB -0.753 37.783 38.487 0.081 0.000 1.176 71 N HN 0.278 nan 8.380 nan 0.000 0.507 72 c N 0.509 118.991 118.600 -0.195 0.000 2.365 72 c HA 0.599 5.184 4.570 0.024 0.000 0.349 72 c C -0.717 173.108 174.090 -0.443 0.000 1.191 72 c CA -0.326 55.927 56.329 -0.127 0.000 2.114 72 c CB -0.135 42.332 42.510 -0.073 0.000 2.367 72 c HN 0.447 nan 8.230 nan 0.000 0.530 73 Y N 0.711 120.988 120.300 -0.040 0.000 2.492 73 Y HA 0.496 5.061 4.550 0.024 0.000 0.346 73 Y C -0.063 175.802 175.900 -0.058 0.000 0.997 73 Y CA -0.499 57.577 58.100 -0.040 0.000 1.025 73 Y CB 1.183 39.627 38.460 -0.027 0.000 1.263 73 Y HN 0.600 nan 8.280 nan 0.000 0.454 74 Q N 1.915 121.761 119.800 0.077 0.000 2.316 74 Q HA 0.521 4.876 4.340 0.024 0.000 0.264 74 Q C -0.641 175.395 176.000 0.061 0.000 0.987 74 Q CA -0.897 54.923 55.803 0.027 0.000 0.852 74 Q CB 1.399 30.120 28.738 -0.028 0.000 1.287 74 Q HN 0.803 nan 8.270 nan 0.000 0.448 75 S N 2.972 118.719 115.700 0.078 0.000 2.549 75 S HA 0.039 4.524 4.470 0.024 0.000 0.283 75 S C 0.803 175.495 174.600 0.153 0.000 1.320 75 S CA -0.369 57.895 58.200 0.106 0.000 1.058 75 S CB 1.360 64.623 63.200 0.105 0.000 0.882 75 S HN 0.883 nan 8.310 nan 0.000 0.498 76 K N 2.380 122.851 120.400 0.118 0.000 2.155 76 K HA -0.008 4.327 4.320 0.024 0.000 0.203 76 K C 0.277 177.010 176.600 0.221 0.000 1.052 76 K CA 0.803 57.162 56.287 0.119 0.000 0.948 76 K CB -0.094 32.447 32.500 0.067 0.000 0.728 76 K HN 0.583 nan 8.250 nan 0.000 0.448 77 S N 0.808 116.610 115.700 0.169 0.000 2.681 77 S HA 0.210 4.695 4.470 0.024 0.000 0.299 77 S C -0.368 174.224 174.600 -0.014 0.000 1.113 77 S CA -0.715 57.544 58.200 0.097 0.000 1.013 77 S CB 1.745 64.969 63.200 0.039 0.000 1.076 77 S HN 0.479 nan 8.310 nan 0.000 0.534 78 T N 0.288 114.710 114.554 -0.219 0.000 2.788 78 T HA 0.565 4.930 4.350 0.024 0.000 0.287 78 T C -0.242 174.386 174.700 -0.119 0.000 1.007 78 T CA -0.618 61.274 62.100 -0.347 0.000 1.005 78 T CB 0.146 68.798 68.868 -0.360 0.000 1.012 78 T HN 0.365 nan 8.240 nan 0.000 0.530 79 M N 0.576 120.130 119.600 -0.078 0.000 2.572 79 M HA 0.411 4.906 4.480 0.024 0.000 0.299 79 M C -0.284 176.014 176.300 -0.003 0.000 1.205 79 M CA -0.704 54.587 55.300 -0.014 0.000 0.876 79 M CB 2.377 34.990 32.600 0.021 0.000 1.728 79 M HN 0.658 nan 8.290 nan 0.000 0.458 80 R N 2.226 122.739 120.500 0.022 0.000 2.248 80 R HA 0.630 4.985 4.340 0.024 0.000 0.328 80 R C -0.307 176.020 176.300 0.046 0.000 1.067 80 R CA -0.089 56.047 56.100 0.061 0.000 0.924 80 R CB 0.172 30.535 30.300 0.105 0.000 1.013 80 R HN 0.692 nan 8.270 nan 0.000 0.454 81 I N -1.927 118.664 120.570 0.035 0.000 3.145 81 I HA 0.613 4.798 4.170 0.024 0.000 0.313 81 I C -0.774 175.367 176.117 0.040 0.000 1.122 81 I CA -0.818 60.440 61.300 -0.069 0.000 0.987 81 I CB 2.903 40.874 38.000 -0.048 0.000 1.236 81 I HN 0.176 nan 8.210 nan 0.000 0.453 82 T N 1.781 116.353 114.554 0.030 0.000 2.881 82 T HA 0.278 4.643 4.350 0.024 0.000 0.291 82 T C -1.260 173.500 174.700 0.099 0.000 0.990 82 T CA -0.172 62.023 62.100 0.158 0.000 0.976 82 T CB 1.147 70.230 68.868 0.358 0.000 0.970 82 T HN 0.773 nan 8.240 nan 0.000 0.438 83 D N 1.931 122.377 120.400 0.077 0.000 2.280 83 D HA 0.381 5.036 4.640 0.024 0.000 0.243 83 D C -0.589 175.767 176.300 0.093 0.000 1.129 83 D CA -0.286 53.738 54.000 0.041 0.000 0.848 83 D CB 0.451 41.279 40.800 0.048 0.000 1.107 83 D HN 0.441 nan 8.370 nan 0.000 0.471 84 c N 4.798 123.432 118.600 0.058 0.000 2.281 84 c HA 0.658 5.243 4.570 0.024 0.000 0.325 84 c C 0.139 174.339 174.090 0.184 0.000 1.282 84 c CA -0.740 55.654 56.329 0.107 0.000 1.640 84 c CB -0.024 42.461 42.510 -0.041 0.000 2.288 84 c HN 0.634 nan 8.230 nan 0.000 0.507 85 R N 1.651 122.338 120.500 0.311 0.000 2.621 85 R HA 0.322 4.677 4.340 0.024 0.000 0.284 85 R C -0.509 175.929 176.300 0.230 0.000 0.998 85 R CA -0.428 55.830 56.100 0.263 0.000 0.895 85 R CB 1.266 31.646 30.300 0.134 0.000 1.195 85 R HN 0.789 nan 8.270 nan 0.000 0.450 86 E N 1.214 121.445 120.200 0.052 0.000 2.437 86 E HA -0.018 4.347 4.350 0.024 0.000 0.263 86 E C 0.023 176.552 176.600 -0.118 0.000 1.030 86 E CA 0.572 56.820 56.400 -0.253 0.000 0.934 86 E CB 0.826 30.401 29.700 -0.208 0.000 0.943 86 E HN 0.605 nan 8.360 nan 0.000 0.444 87 T N -0.803 113.661 114.554 -0.149 0.000 2.884 87 T HA 0.336 4.700 4.350 0.024 0.000 0.277 87 T C 1.314 175.980 174.700 -0.058 0.000 0.976 87 T CA -0.368 61.693 62.100 -0.066 0.000 0.956 87 T CB 1.367 70.205 68.868 -0.049 0.000 1.113 87 T HN 0.443 nan 8.240 nan 0.000 0.554 88 G N 0.569 109.350 108.800 -0.031 0.000 2.446 88 G HA2 -0.188 3.786 3.960 0.024 0.000 0.217 88 G HA3 -0.188 3.786 3.960 0.024 0.000 0.217 88 G C 1.649 176.532 174.900 -0.029 0.000 1.168 88 G CA 0.969 46.055 45.100 -0.023 0.000 0.771 88 G HN 0.888 nan 8.290 nan 0.000 0.551 89 S N -0.016 115.666 115.700 -0.031 0.000 2.522 89 S HA 0.162 4.646 4.470 0.024 0.000 0.227 89 S C 1.348 175.921 174.600 -0.045 0.000 0.986 89 S CA 0.451 58.632 58.200 -0.031 0.000 0.929 89 S CB -0.076 63.110 63.200 -0.025 0.000 0.769 89 S HN 0.305 nan 8.310 nan 0.000 0.529 90 S N 2.418 118.074 115.700 -0.073 0.000 2.544 90 S HA 0.198 4.683 4.470 0.024 0.000 0.290 90 S C -0.290 174.275 174.600 -0.058 0.000 1.276 90 S CA -0.173 57.966 58.200 -0.102 0.000 1.075 90 S CB -0.015 63.063 63.200 -0.202 0.000 0.849 90 S HN 0.555 nan 8.310 nan 0.000 0.494 91 K N 4.714 125.094 120.400 -0.033 0.000 2.571 91 K HA 0.130 4.465 4.320 0.024 0.000 0.252 91 K C -1.452 175.173 176.600 0.041 0.000 0.956 91 K CA -0.762 55.534 56.287 0.015 0.000 0.822 91 K CB 0.856 33.362 32.500 0.009 0.000 1.286 91 K HN 0.667 nan 8.250 nan 0.000 0.439 92 Y N 5.262 125.547 120.300 -0.025 0.000 2.683 92 Y HA 0.045 4.610 4.550 0.025 0.000 0.340 92 Y C -1.515 174.380 175.900 -0.007 0.000 1.245 92 Y CA -0.453 57.641 58.100 -0.010 0.000 1.485 92 Y CB 0.833 39.292 38.460 -0.002 0.000 1.328 92 Y HN 0.505 nan 8.280 nan 0.000 0.603 93 P HA 0.116 nan 4.420 nan 0.000 0.253 93 P C -1.413 175.608 177.300 -0.464 0.000 1.459 93 P CA 0.273 62.652 63.100 -1.201 0.000 0.908 93 P CB -0.204 30.813 31.700 -1.138 0.000 1.470 94 N N 0.002 118.564 118.700 -0.231 0.000 2.936 94 N HA 0.196 4.951 4.740 0.024 0.000 0.243 94 N C -0.716 174.750 175.510 -0.072 0.000 1.149 94 N CA -0.435 52.542 53.050 -0.121 0.000 0.914 94 N CB 0.145 38.579 38.487 -0.088 0.000 1.179 94 N HN 0.019 nan 8.380 nan 0.000 0.502 95 c N 1.845 120.423 118.600 -0.036 0.000 2.482 95 c HA 0.655 5.240 4.570 0.024 0.000 0.378 95 c C 1.006 175.048 174.090 -0.080 0.000 1.284 95 c CA -0.829 55.474 56.329 -0.043 0.000 1.826 95 c CB -1.358 41.218 42.510 0.110 0.000 2.473 95 c HN 0.635 nan 8.230 nan 0.000 0.562 96 A N 3.624 126.300 122.820 -0.241 0.000 2.337 96 A HA 0.873 5.208 4.320 0.024 0.000 0.329 96 A C -1.290 176.060 177.584 -0.390 0.000 1.146 96 A CA -0.350 51.587 52.037 -0.166 0.000 0.800 96 A CB 0.688 19.631 19.000 -0.094 0.000 1.220 96 A HN 0.809 nan 8.150 nan 0.000 0.472 97 Y N 0.364 120.684 120.300 0.033 0.000 2.524 97 Y HA 0.482 5.040 4.550 0.013 0.000 0.347 97 Y C 0.162 176.092 175.900 0.050 0.000 1.005 97 Y CA -0.733 57.394 58.100 0.045 0.000 1.025 97 Y CB 2.205 40.701 38.460 0.059 0.000 1.275 97 Y HN 0.669 nan 8.280 nan 0.000 0.460 98 K N 1.784 122.312 120.400 0.213 0.000 2.234 98 K HA 0.411 4.746 4.320 0.024 0.000 0.277 98 K C -0.993 175.709 176.600 0.171 0.000 1.038 98 K CA -0.232 56.143 56.287 0.146 0.000 0.888 98 K CB 0.786 33.345 32.500 0.098 0.000 1.091 98 K HN 0.739 nan 8.250 nan 0.000 0.467 99 T N 3.234 117.878 114.554 0.152 0.000 2.771 99 T HA 0.238 4.603 4.350 0.024 0.000 0.291 99 T C -0.807 173.958 174.700 0.109 0.000 0.954 99 T CA -0.155 62.040 62.100 0.158 0.000 1.045 99 T CB 1.128 70.097 68.868 0.168 0.000 0.917 99 T HN 0.539 nan 8.240 nan 0.000 0.484 100 T N 4.465 119.081 114.554 0.103 0.000 2.949 100 T HA 0.320 4.685 4.350 0.024 0.000 0.300 100 T C -0.478 174.261 174.700 0.064 0.000 0.988 100 T CA -0.785 61.357 62.100 0.070 0.000 0.993 100 T CB 1.420 70.327 68.868 0.065 0.000 0.984 100 T HN 0.469 nan 8.240 nan 0.000 0.442 101 Q N 2.160 121.984 119.800 0.040 0.000 2.256 101 Q HA 0.732 5.086 4.340 0.024 0.000 0.254 101 Q C -0.158 175.860 176.000 0.030 0.000 0.916 101 Q CA -0.759 55.064 55.803 0.033 0.000 0.932 101 Q CB 1.892 30.627 28.738 -0.005 0.000 1.207 101 Q HN 0.657 nan 8.270 nan 0.000 0.426 102 V N -1.139 118.797 119.914 0.036 0.000 3.253 102 V HA 0.535 4.669 4.120 0.024 0.000 0.300 102 V C -1.386 174.721 176.094 0.021 0.000 1.398 102 V CA -1.118 61.197 62.300 0.026 0.000 1.067 102 V CB 2.456 34.299 31.823 0.032 0.000 1.102 102 V HN 0.741 nan 8.190 nan 0.000 0.455 103 E N 0.897 121.098 120.200 0.003 0.000 2.220 103 E HA 0.688 5.052 4.350 0.024 0.000 0.256 103 E C -1.239 175.328 176.600 -0.055 0.000 0.881 103 E CA -0.645 55.741 56.400 -0.023 0.000 0.766 103 E CB 2.240 31.921 29.700 -0.032 0.000 1.187 103 E HN 0.683 nan 8.360 nan 0.000 0.419 104 K N 0.992 121.352 120.400 -0.066 0.000 2.522 104 K HA 0.411 4.745 4.320 0.024 0.000 0.275 104 K C -1.236 175.283 176.600 -0.136 0.000 1.006 104 K CA -0.998 55.232 56.287 -0.094 0.000 0.890 104 K CB 1.416 33.939 32.500 0.038 0.000 1.475 104 K HN 0.385 nan 8.250 nan 0.000 0.441 105 H N 0.788 119.876 119.070 0.029 0.000 2.652 105 H HA 0.299 4.871 4.556 0.026 0.000 0.349 105 H C -0.033 175.300 175.328 0.008 0.000 1.099 105 H CA -0.435 55.623 56.048 0.017 0.000 1.417 105 H CB 0.309 30.073 29.762 0.004 0.000 1.457 105 H HN 0.399 nan 8.280 nan 0.000 0.568 106 I N 0.014 120.643 120.570 0.099 0.000 2.607 106 I HA 0.564 4.749 4.170 0.024 0.000 0.305 106 I C -0.748 175.288 176.117 -0.135 0.000 0.995 106 I CA -0.948 60.336 61.300 -0.026 0.000 1.148 106 I CB 1.622 39.658 38.000 0.060 0.000 1.323 106 I HN 0.399 nan 8.210 nan 0.000 0.461 107 I N 5.468 125.823 120.570 -0.359 0.000 2.466 107 I HA 0.531 4.716 4.170 0.024 0.000 0.289 107 I C -0.386 175.466 176.117 -0.442 0.000 1.026 107 I CA -0.869 60.265 61.300 -0.277 0.000 1.078 107 I CB 1.980 39.859 38.000 -0.201 0.000 1.249 107 I HN 0.595 nan 8.210 nan 0.000 0.429 108 V N 2.691 122.478 119.914 -0.213 0.000 3.102 108 V HA 0.959 5.094 4.120 0.024 0.000 0.312 108 V C -0.345 175.782 176.094 0.055 0.000 1.135 108 V CA -0.738 61.460 62.300 -0.170 0.000 1.022 108 V CB 1.843 33.613 31.823 -0.089 0.000 1.056 108 V HN 0.744 nan 8.190 nan 0.000 0.436 109 A N 1.353 124.259 122.820 0.143 0.000 2.305 109 A HA 0.787 5.122 4.320 0.024 0.000 0.322 109 A C -0.188 177.509 177.584 0.187 0.000 1.187 109 A CA -0.354 51.825 52.037 0.236 0.000 0.825 109 A CB 0.585 19.773 19.000 0.312 0.000 1.164 109 A HN 1.179 nan 8.150 nan 0.000 0.498 110 c N 1.298 120.026 118.600 0.215 0.000 2.456 110 c HA 0.974 5.559 4.570 0.024 0.000 0.325 110 c C 0.815 174.960 174.090 0.091 0.000 1.217 110 c CA 0.110 56.492 56.329 0.088 0.000 1.687 110 c CB 1.089 43.542 42.510 -0.094 0.000 2.270 110 c HN 1.225 nan 8.230 nan 0.000 0.499 111 G N 0.373 109.200 108.800 0.044 0.000 2.649 111 G HA2 0.803 4.777 3.960 0.024 0.000 0.290 111 G HA3 0.803 4.777 3.960 0.024 0.000 0.290 111 G C -0.517 174.394 174.900 0.018 0.000 1.426 111 G CA 0.445 45.569 45.100 0.039 0.000 0.794 111 G HN 1.809 nan 8.290 nan 0.000 0.483 112 G N -0.782 108.028 108.800 0.016 0.000 2.757 112 G HA2 0.150 4.125 3.960 0.024 0.000 0.638 112 G HA3 0.150 4.125 3.960 0.024 0.000 0.638 112 G C -0.791 174.111 174.900 0.003 0.000 1.344 112 G CA -0.175 44.930 45.100 0.009 0.000 0.855 112 G HN 0.807 nan 8.290 nan 0.000 0.537 113 K N 1.462 121.862 120.400 0.001 0.000 2.604 113 K HA 0.525 4.860 4.320 0.024 0.000 0.247 113 K C -2.019 174.579 176.600 -0.004 0.000 0.956 113 K CA -1.230 55.056 56.287 -0.002 0.000 0.896 113 K CB 1.730 34.230 32.500 0.001 0.000 1.131 113 K HN 0.591 nan 8.250 nan 0.000 0.440 114 P HA 0.114 nan 4.420 nan 0.000 0.274 114 P C -0.512 176.776 177.300 -0.021 0.000 1.246 114 P CA -0.731 62.360 63.100 -0.015 0.000 0.795 114 P CB 0.896 32.584 31.700 -0.019 0.000 1.006 115 S N 0.117 115.796 115.700 -0.035 0.000 2.498 115 S HA 0.399 4.884 4.470 0.024 0.000 0.281 115 S C -0.034 174.524 174.600 -0.069 0.000 1.265 115 S CA -0.475 57.694 58.200 -0.051 0.000 1.071 115 S CB -0.912 62.238 63.200 -0.083 0.000 0.894 115 S HN 0.396 nan 8.310 nan 0.000 0.491 116 V N 2.891 122.778 119.914 -0.046 0.000 3.181 116 V HA 0.762 4.897 4.120 0.024 0.000 0.308 116 V C -3.063 173.020 176.094 -0.018 0.000 1.214 116 V CA -2.919 59.356 62.300 -0.041 0.000 1.053 116 V CB 1.189 33.002 31.823 -0.018 0.000 1.069 116 V HN 0.562 nan 8.190 nan 0.000 0.441 117 P HA 0.292 nan 4.420 nan 0.000 0.267 117 P C 0.337 177.667 177.300 0.049 0.000 1.205 117 P CA 0.386 63.501 63.100 0.026 0.000 0.765 117 P CB 0.929 32.645 31.700 0.028 0.000 0.828 118 V N -0.036 119.927 119.914 0.082 0.000 3.337 118 V HA 0.442 4.577 4.120 0.024 0.000 0.307 118 V C -0.272 175.929 176.094 0.178 0.000 1.505 118 V CA -0.001 62.359 62.300 0.099 0.000 1.072 118 V CB -0.903 30.968 31.823 0.081 0.000 0.929 118 V HN 0.680 nan 8.190 nan 0.000 0.455 119 H N -0.468 118.634 119.070 0.053 0.000 3.114 119 H HA 0.520 5.091 4.556 0.025 0.000 0.325 119 H C -2.357 173.030 175.328 0.099 0.000 1.206 119 H CA -0.664 55.425 56.048 0.067 0.000 1.316 119 H CB 1.357 31.143 29.762 0.041 0.000 1.981 119 H HN 0.143 nan 8.280 nan 0.000 0.527 120 F N 4.346 123.895 119.950 -0.668 0.000 2.404 120 F HA 0.288 4.834 4.527 0.033 0.000 0.354 120 F C 0.404 175.706 175.800 -0.831 0.000 1.122 120 F CA -0.219 57.451 58.000 -0.551 0.000 1.080 120 F CB 1.317 40.142 39.000 -0.292 0.000 1.131 120 F HN 0.815 nan 8.300 nan 0.000 0.471 121 D N 3.485 123.349 120.400 -0.894 0.000 2.290 121 D HA 0.419 5.073 4.640 0.024 0.000 0.224 121 D C -0.192 175.965 176.300 -0.239 0.000 0.967 121 D CA 1.233 55.000 54.000 -0.389 0.000 0.893 121 D CB 0.478 41.190 40.800 -0.147 0.000 1.037 121 D HN 0.653 nan 8.370 nan 0.000 0.477 122 A N -1.249 121.275 122.820 -0.494 0.000 2.483 122 A HA 0.580 4.915 4.320 0.024 0.000 0.294 122 A C -1.377 176.079 177.584 -0.213 0.000 1.077 122 A CA -0.274 51.667 52.037 -0.160 0.000 0.633 122 A CB 0.590 19.553 19.000 -0.060 0.000 1.318 122 A HN 0.165 nan 8.150 nan 0.000 0.455 123 S N -0.988 114.740 115.700 0.046 0.000 2.599 123 S HA 0.912 5.397 4.470 0.024 0.000 0.294 123 S C -0.620 174.024 174.600 0.073 0.000 1.094 123 S CA -0.166 58.089 58.200 0.092 0.000 0.931 123 S CB 1.414 64.732 63.200 0.197 0.000 1.093 123 S HN 2.338 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.978 119.914 0.106 0.000 2.409 124 V HA 0.000 4.135 4.120 0.024 0.000 0.244 124 V CA 0.000 62.366 62.300 0.110 0.000 1.235 124 V CB 0.000 31.853 31.823 0.050 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556