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 1oho_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARFIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.491 175.510 -0.032 0.000 1.280 2 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 2 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 3 L N 2.655 123.872 121.223 -0.010 0.000 2.562 3 L HA 0.334 4.675 4.340 0.001 0.000 0.271 3 L C -1.524 175.339 176.870 -0.013 0.000 1.167 3 L CA -1.139 53.710 54.840 0.016 0.000 0.917 3 L CB -0.235 41.842 42.059 0.030 0.000 1.187 3 L HN 0.654 nan 8.230 nan 0.000 0.482 4 P HA 0.034 nan 4.420 nan 0.000 0.265 4 P C -0.366 176.887 177.300 -0.078 0.000 1.187 4 P CA -0.195 62.839 63.100 -0.111 0.000 0.766 4 P CB 0.087 31.626 31.700 -0.269 0.000 0.820 5 T N -0.803 113.714 114.554 -0.062 0.000 2.754 5 T HA 0.346 4.697 4.350 0.001 0.000 0.286 5 T C 1.599 176.270 174.700 -0.047 0.000 0.997 5 T CA -0.030 62.063 62.100 -0.012 0.000 0.982 5 T CB 0.307 69.176 68.868 0.003 0.000 1.027 5 T HN 0.399 nan 8.240 nan 0.000 0.529 6 A N 0.221 123.032 122.820 -0.014 0.000 1.908 6 A HA -0.134 4.186 4.320 0.001 0.000 0.218 6 A C 2.491 180.023 177.584 -0.086 0.000 1.181 6 A CA 1.761 53.739 52.037 -0.099 0.000 0.627 6 A CB -1.125 17.763 19.000 -0.186 0.000 0.818 6 A HN 0.921 nan 8.150 nan 0.000 0.445 7 Q N -0.731 119.038 119.800 -0.051 0.000 2.124 7 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 7 Q C 1.956 177.907 176.000 -0.081 0.000 0.977 7 Q CA 1.573 57.344 55.803 -0.052 0.000 0.850 7 Q CB -0.178 28.543 28.738 -0.029 0.000 0.901 7 Q HN 0.779 nan 8.270 nan 0.000 0.429 8 E N -0.025 120.113 120.200 -0.103 0.000 2.106 8 E HA -0.125 4.225 4.350 0.001 0.000 0.192 8 E C 2.069 178.523 176.600 -0.242 0.000 0.984 8 E CA 0.916 57.228 56.400 -0.147 0.000 0.806 8 E CB 0.147 29.759 29.700 -0.145 0.000 0.750 8 E HN 0.101 nan 8.360 nan 0.000 0.458 9 V N 1.404 121.152 119.914 -0.277 0.000 2.407 9 V HA -0.279 3.841 4.120 0.001 0.000 0.248 9 V C 2.262 178.230 176.094 -0.210 0.000 1.055 9 V CA 1.706 63.774 62.300 -0.388 0.000 1.049 9 V CB -0.441 31.226 31.823 -0.260 0.000 0.662 9 V HN 0.269 nan 8.190 nan 0.000 0.455 10 Q N -0.163 119.563 119.800 -0.123 0.000 2.124 10 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 10 Q C 2.362 178.330 176.000 -0.054 0.000 0.977 10 Q CA 1.723 57.489 55.803 -0.063 0.000 0.850 10 Q CB -0.463 28.246 28.738 -0.047 0.000 0.901 10 Q HN 0.734 nan 8.270 nan 0.000 0.429 11 G N 0.598 109.352 108.800 -0.077 0.000 2.394 11 G HA2 -0.187 3.773 3.960 0.001 0.000 0.215 11 G HA3 -0.187 3.773 3.960 0.001 0.000 0.215 11 G C 1.406 176.277 174.900 -0.049 0.000 1.165 11 G CA 0.299 45.364 45.100 -0.057 0.000 0.784 11 G HN 0.158 nan 8.290 nan 0.000 0.535 12 L N -0.124 121.037 121.223 -0.104 0.000 2.046 12 L HA -0.045 4.295 4.340 0.001 0.000 0.208 12 L C 3.093 180.012 176.870 0.082 0.000 1.077 12 L CA 1.102 55.910 54.840 -0.054 0.000 0.747 12 L CB -0.308 41.597 42.059 -0.256 0.000 0.896 12 L HN 0.221 nan 8.230 nan 0.000 0.432 13 M N -0.939 118.708 119.600 0.078 0.000 2.229 13 M HA -0.142 4.338 4.480 0.001 0.000 0.264 13 M C 2.460 178.832 176.300 0.120 0.000 1.063 13 M CA 1.607 56.991 55.300 0.140 0.000 1.114 13 M CB -0.437 32.233 32.600 0.117 0.000 1.387 13 M HN 0.310 nan 8.290 nan 0.000 0.420 14 A N 0.374 123.230 122.820 0.060 0.000 1.930 14 A HA -0.164 4.157 4.320 0.001 0.000 0.217 14 A C 2.155 179.758 177.584 0.032 0.000 1.175 14 A CA 1.604 53.663 52.037 0.037 0.000 0.627 14 A CB -0.648 18.360 19.000 0.014 0.000 0.815 14 A HN 0.460 nan 8.150 nan 0.000 0.443 15 R N -1.619 118.906 120.500 0.041 0.000 2.096 15 R HA -0.145 4.195 4.340 0.001 0.000 0.235 15 R C 1.913 178.228 176.300 0.025 0.000 1.127 15 R CA 1.703 57.817 56.100 0.023 0.000 0.968 15 R CB -0.475 29.840 30.300 0.026 0.000 0.861 15 R HN 0.462 nan 8.270 nan 0.000 0.440 16 F N 1.272 121.181 119.950 -0.068 0.000 2.091 16 F HA -0.254 4.273 4.527 0.001 0.000 0.299 16 F C 1.880 177.597 175.800 -0.137 0.000 1.103 16 F CA 1.499 59.437 58.000 -0.103 0.000 1.228 16 F CB -0.169 38.771 39.000 -0.101 0.000 0.984 16 F HN -0.007 nan 8.300 nan 0.000 0.477 17 I N 0.597 121.096 120.570 -0.117 0.000 2.286 17 I HA -0.248 3.922 4.170 0.001 0.000 0.248 17 I C 2.282 178.267 176.117 -0.220 0.000 1.115 17 I CA 1.463 62.614 61.300 -0.248 0.000 1.392 17 I CB -1.425 36.483 38.000 -0.153 0.000 1.065 17 I HN 0.332 nan 8.210 nan 0.000 0.418 18 E N 0.587 120.701 120.200 -0.143 0.000 2.077 18 E HA -0.184 4.166 4.350 0.001 0.000 0.193 18 E C 2.411 178.919 176.600 -0.155 0.000 0.989 18 E CA 0.942 57.274 56.400 -0.114 0.000 0.800 18 E CB -0.085 29.573 29.700 -0.070 0.000 0.746 18 E HN 0.441 nan 8.360 nan 0.000 0.452 19 L N 0.479 121.574 121.223 -0.213 0.000 2.093 19 L HA -0.157 4.184 4.340 0.001 0.000 0.208 19 L C 2.468 179.161 176.870 -0.294 0.000 1.085 19 L CA 0.634 55.331 54.840 -0.238 0.000 0.755 19 L CB -0.326 41.574 42.059 -0.264 0.000 0.904 19 L HN 0.053 nan 8.230 nan 0.000 0.435 20 V N 0.001 119.663 119.914 -0.419 0.000 2.358 20 V HA -0.307 3.813 4.120 0.001 0.000 0.246 20 V C 2.174 178.155 176.094 -0.188 0.000 1.047 20 V CA 2.115 64.202 62.300 -0.355 0.000 1.035 20 V CB -0.430 31.137 31.823 -0.426 0.000 0.658 20 V HN 0.476 nan 8.190 nan 0.000 0.452 21 D N 0.450 120.753 120.400 -0.162 0.000 2.097 21 D HA -0.165 4.475 4.640 0.001 0.000 0.195 21 D C 2.011 178.265 176.300 -0.077 0.000 0.989 21 D CA 1.903 55.848 54.000 -0.092 0.000 0.827 21 D CB -0.077 40.680 40.800 -0.073 0.000 0.966 21 D HN 0.372 nan 8.370 nan 0.000 0.456 22 V N -3.010 116.851 119.914 -0.088 0.000 2.871 22 V HA 0.282 4.402 4.120 0.001 0.000 0.256 22 V C 1.656 177.708 176.094 -0.070 0.000 1.082 22 V CA 0.953 63.212 62.300 -0.069 0.000 1.105 22 V CB -0.735 31.049 31.823 -0.065 0.000 0.713 22 V HN 0.365 nan 8.190 nan 0.000 0.473 23 G N 0.636 109.379 108.800 -0.095 0.000 2.171 23 G HA2 -0.236 3.724 3.960 0.001 0.000 0.238 23 G HA3 -0.236 3.724 3.960 0.001 0.000 0.238 23 G C -0.121 174.729 174.900 -0.083 0.000 1.039 23 G CA 0.303 45.351 45.100 -0.086 0.000 0.759 23 G HN 0.652 nan 8.290 nan 0.000 0.501 24 D N 0.334 120.672 120.400 -0.103 0.000 2.483 24 D HA 0.337 4.977 4.640 0.001 0.000 0.220 24 D C 1.934 178.174 176.300 -0.100 0.000 1.173 24 D CA -0.491 53.459 54.000 -0.084 0.000 0.964 24 D CB -0.147 40.607 40.800 -0.077 0.000 1.046 24 D HN 0.351 nan 8.370 nan 0.000 0.517 25 I N 2.036 122.561 120.570 -0.075 0.000 2.151 25 I HA -0.310 3.860 4.170 0.001 0.000 0.243 25 I C 2.100 178.188 176.117 -0.049 0.000 1.080 25 I CA 1.178 62.438 61.300 -0.067 0.000 1.339 25 I CB 0.012 38.005 38.000 -0.012 0.000 1.039 25 I HN 0.374 nan 8.210 nan 0.000 0.409 26 E N 0.769 120.953 120.200 -0.026 0.000 2.110 26 E HA -0.205 4.146 4.350 0.001 0.000 0.193 26 E C 2.327 178.921 176.600 -0.010 0.000 0.988 26 E CA 1.269 57.664 56.400 -0.008 0.000 0.804 26 E CB -0.205 29.493 29.700 -0.003 0.000 0.745 26 E HN 0.549 nan 8.360 nan 0.000 0.458 27 A N 1.004 123.805 122.820 -0.032 0.000 1.969 27 A HA -0.117 4.203 4.320 0.001 0.000 0.218 27 A C 2.133 179.696 177.584 -0.034 0.000 1.169 27 A CA 0.795 52.813 52.037 -0.030 0.000 0.635 27 A CB -0.415 18.556 19.000 -0.048 0.000 0.810 27 A HN 0.119 nan 8.150 nan 0.000 0.445 28 I N -0.431 120.084 120.570 -0.091 0.000 2.202 28 I HA -0.199 3.971 4.170 0.001 0.000 0.242 28 I C 2.304 178.472 176.117 0.084 0.000 1.091 28 I CA 1.119 62.346 61.300 -0.123 0.000 1.368 28 I CB -0.331 37.421 38.000 -0.412 0.000 1.058 28 I HN 0.140 nan 8.210 nan 0.000 0.410 29 V N 0.443 120.403 119.914 0.077 0.000 2.407 29 V HA -0.296 3.824 4.120 0.001 0.000 0.248 29 V C 2.321 178.535 176.094 0.200 0.000 1.055 29 V CA 1.723 64.135 62.300 0.187 0.000 1.049 29 V CB -0.759 31.123 31.823 0.097 0.000 0.662 29 V HN 0.492 nan 8.190 nan 0.000 0.455 30 Q N -1.014 118.853 119.800 0.111 0.000 2.364 30 Q HA -0.070 4.270 4.340 0.001 0.000 0.207 30 Q C 2.130 178.184 176.000 0.091 0.000 0.970 30 Q CA 1.062 56.917 55.803 0.086 0.000 0.888 30 Q CB -0.138 28.630 28.738 0.050 0.000 0.951 30 Q HN 0.599 nan 8.270 nan 0.000 0.469 31 M N -0.617 119.038 119.600 0.093 0.000 2.492 31 M HA -0.026 4.455 4.480 0.001 0.000 0.262 31 M C -0.196 176.068 176.300 -0.060 0.000 1.090 31 M CA 0.634 55.949 55.300 0.024 0.000 1.110 31 M CB 0.298 32.904 32.600 0.011 0.000 1.407 31 M HN 0.060 nan 8.290 nan 0.000 0.470 32 Y N 0.125 120.450 120.300 0.041 0.000 2.320 32 Y HA 0.460 5.010 4.550 0.000 0.000 0.324 32 Y C 0.677 176.569 175.900 -0.013 0.000 1.190 32 Y CA -1.168 56.933 58.100 0.001 0.000 1.215 32 Y CB 0.634 39.107 38.460 0.022 0.000 1.221 32 Y HN 0.021 nan 8.280 nan 0.000 0.486 33 A N 1.752 124.651 122.820 0.132 0.000 2.406 33 A HA 0.031 4.352 4.320 0.001 0.000 0.243 33 A C 1.310 178.911 177.584 0.029 0.000 1.082 33 A CA 0.055 52.119 52.037 0.045 0.000 0.786 33 A CB 0.000 19.010 19.000 0.016 0.000 1.029 33 A HN 0.930 nan 8.150 nan 0.000 0.495 34 D N 0.533 120.924 120.400 -0.014 0.000 2.221 34 D HA -0.197 4.444 4.640 0.001 0.000 0.204 34 D C 0.050 176.289 176.300 -0.101 0.000 0.982 34 D CA 1.532 55.510 54.000 -0.036 0.000 0.857 34 D CB -0.161 40.621 40.800 -0.031 0.000 0.934 34 D HN 0.627 nan 8.370 nan 0.000 0.475 35 D N 0.373 120.706 120.400 -0.112 0.000 2.559 35 D HA 0.322 4.962 4.640 0.001 0.000 0.234 35 D C 0.386 176.519 176.300 -0.277 0.000 1.226 35 D CA -0.620 53.228 54.000 -0.253 0.000 0.830 35 D CB -0.091 40.710 40.800 0.003 0.000 1.028 35 D HN 0.260 nan 8.370 nan 0.000 0.492 36 A N 0.772 123.498 122.820 -0.156 0.000 2.448 36 A HA 0.491 4.812 4.320 0.001 0.000 0.239 36 A C 0.735 178.266 177.584 -0.090 0.000 1.080 36 A CA 0.131 52.144 52.037 -0.040 0.000 0.779 36 A CB 0.044 19.119 19.000 0.126 0.000 1.026 36 A HN 0.386 nan 8.150 nan 0.000 0.499 37 T N -1.365 113.205 114.554 0.026 0.000 2.856 37 T HA 0.634 4.984 4.350 0.001 0.000 0.283 37 T C -0.708 173.998 174.700 0.010 0.000 1.008 37 T CA -0.707 61.417 62.100 0.040 0.000 0.997 37 T CB 1.314 70.242 68.868 0.100 0.000 0.992 37 T HN 0.673 nan 8.240 nan 0.000 0.454 38 V N 2.478 122.363 119.914 -0.050 0.000 2.588 38 V HA 0.476 4.597 4.120 0.001 0.000 0.304 38 V C -0.500 175.529 176.094 -0.107 0.000 1.042 38 V CA -0.800 61.461 62.300 -0.065 0.000 0.877 38 V CB 1.822 33.550 31.823 -0.158 0.000 0.996 38 V HN 1.015 nan 8.190 nan 0.000 0.425 39 E N 4.021 124.188 120.200 -0.056 0.000 2.149 39 E HA 0.413 4.764 4.350 0.001 0.000 0.255 39 E C -0.863 175.691 176.600 -0.077 0.000 0.888 39 E CA -0.409 55.940 56.400 -0.085 0.000 0.742 39 E CB 1.219 30.913 29.700 -0.010 0.000 1.164 39 E HN 0.499 nan 8.360 nan 0.000 0.422 40 N N 4.108 122.716 118.700 -0.154 0.000 2.558 40 N HA 0.244 4.985 4.740 0.001 0.000 0.285 40 N C -2.790 172.664 175.510 -0.094 0.000 1.112 40 N CA -1.509 51.513 53.050 -0.046 0.000 0.857 40 N CB 1.864 40.352 38.487 0.003 0.000 1.376 40 N HN 0.265 nan 8.380 nan 0.000 0.526 41 P HA 0.242 nan 4.420 nan 0.000 0.278 41 P C -0.232 176.847 177.300 -0.368 0.000 1.258 41 P CA -0.480 62.294 63.100 -0.543 0.000 0.811 41 P CB 0.957 31.799 31.700 -1.430 0.000 1.063 42 F N 0.969 120.618 119.950 -0.501 0.000 2.608 42 F HA 0.296 4.824 4.527 0.000 0.000 0.380 42 F C 1.444 177.021 175.800 -0.372 0.000 1.083 42 F CA 2.223 59.931 58.000 -0.487 0.000 1.266 42 F CB -0.255 38.230 39.000 -0.858 0.000 1.076 42 F HN 0.736 nan 8.300 nan 0.000 0.574 43 G N 3.946 112.194 108.800 -0.921 0.000 2.352 43 G HA2 -0.181 3.779 3.960 0.001 0.000 0.204 43 G HA3 -0.181 3.779 3.960 0.001 0.000 0.204 43 G C 0.098 174.739 174.900 -0.433 0.000 1.004 43 G CA -0.133 44.571 45.100 -0.661 0.000 0.648 43 G HN 0.659 nan 8.290 nan 0.000 0.491 44 Q N 1.598 121.173 119.800 -0.375 0.000 2.205 44 Q HA 0.491 4.831 4.340 0.001 0.000 0.249 44 Q C -2.233 173.621 176.000 -0.243 0.000 0.948 44 Q CA -1.765 53.875 55.803 -0.271 0.000 0.895 44 Q CB 1.593 30.186 28.738 -0.241 0.000 1.249 44 Q HN 0.259 nan 8.270 nan 0.000 0.458 45 P HA 0.012 nan 4.420 nan 0.000 0.262 45 P C -2.489 174.718 177.300 -0.154 0.000 1.182 45 P CA -0.644 62.363 63.100 -0.155 0.000 0.761 45 P CB -0.112 31.516 31.700 -0.120 0.000 0.795 46 P HA 0.238 nan 4.420 nan 0.000 0.274 46 P C 0.024 177.266 177.300 -0.097 0.000 1.231 46 P CA -0.280 62.750 63.100 -0.117 0.000 0.790 46 P CB 0.862 32.517 31.700 -0.074 0.000 0.951 47 I N -0.903 119.596 120.570 -0.119 0.000 2.577 47 I HA 0.614 4.784 4.170 0.001 0.000 0.305 47 I C -0.416 175.693 176.117 -0.013 0.000 0.986 47 I CA -0.908 60.338 61.300 -0.091 0.000 1.189 47 I CB 1.511 39.405 38.000 -0.178 0.000 1.355 47 I HN 0.364 nan 8.210 nan 0.000 0.476 48 H N 2.800 121.819 119.070 -0.085 0.000 2.679 48 H HA 0.709 5.265 4.556 0.001 0.000 0.360 48 H C -0.220 175.079 175.328 -0.049 0.000 1.105 48 H CA 0.610 56.621 56.048 -0.062 0.000 1.196 48 H CB 1.725 31.459 29.762 -0.046 0.000 1.636 48 H HN 1.235 nan 8.280 nan 0.000 0.531 49 G N 3.088 111.508 108.800 -0.633 0.000 2.705 49 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 49 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 49 G C 0.431 175.216 174.900 -0.190 0.000 1.285 49 G CA -0.159 44.701 45.100 -0.400 0.000 0.800 49 G HN 0.778 nan 8.290 nan 0.000 0.611 50 R N 0.252 120.678 120.500 -0.123 0.000 2.127 50 R HA -0.104 4.236 4.340 0.001 0.000 0.238 50 R C 2.470 178.757 176.300 -0.021 0.000 1.134 50 R CA 1.856 57.922 56.100 -0.055 0.000 0.975 50 R CB -0.108 30.186 30.300 -0.011 0.000 0.865 50 R HN 0.787 nan 8.270 nan 0.000 0.447 51 E N 1.038 121.227 120.200 -0.018 0.000 2.051 51 E HA -0.249 4.102 4.350 0.001 0.000 0.192 51 E C 1.887 178.496 176.600 0.016 0.000 0.991 51 E CA 1.318 57.722 56.400 0.007 0.000 0.799 51 E CB 0.110 29.815 29.700 0.009 0.000 0.748 51 E HN 0.364 nan 8.360 nan 0.000 0.449 52 Q N 0.068 119.867 119.800 -0.002 0.000 2.119 52 Q HA -0.123 4.218 4.340 0.001 0.000 0.201 52 Q C 2.349 178.366 176.000 0.028 0.000 0.972 52 Q CA 1.383 57.190 55.803 0.007 0.000 0.847 52 Q CB -0.022 28.707 28.738 -0.015 0.000 0.903 52 Q HN 0.433 nan 8.270 nan 0.000 0.433 53 I N 0.395 120.961 120.570 -0.008 0.000 2.252 53 I HA -0.261 3.910 4.170 0.001 0.000 0.245 53 I C 2.388 178.636 176.117 0.217 0.000 1.102 53 I CA 0.893 62.216 61.300 0.038 0.000 1.385 53 I CB -0.370 37.528 38.000 -0.169 0.000 1.064 53 I HN 0.158 nan 8.210 nan 0.000 0.414 54 A N 0.811 123.717 122.820 0.144 0.000 1.902 54 A HA -0.159 4.161 4.320 0.001 0.000 0.217 54 A C 2.555 180.225 177.584 0.143 0.000 1.181 54 A CA 1.819 53.952 52.037 0.159 0.000 0.623 54 A CB -0.824 18.228 19.000 0.087 0.000 0.818 54 A HN 0.424 nan 8.150 nan 0.000 0.443 55 A N -1.032 121.853 122.820 0.108 0.000 1.902 55 A HA -0.065 4.256 4.320 0.001 0.000 0.217 55 A C 2.036 179.682 177.584 0.105 0.000 1.181 55 A CA 1.720 53.809 52.037 0.088 0.000 0.623 55 A CB -0.730 18.313 19.000 0.073 0.000 0.818 55 A HN 0.737 nan 8.150 nan 0.000 0.443 56 F N -0.536 119.389 119.950 -0.041 0.000 2.102 56 F HA -0.179 4.348 4.527 0.001 0.000 0.298 56 F C 2.081 177.793 175.800 -0.148 0.000 1.105 56 F CA 1.600 59.524 58.000 -0.127 0.000 1.239 56 F CB -0.723 38.136 39.000 -0.236 0.000 0.991 56 F HN 0.312 nan 8.300 nan 0.000 0.474 57 Y N 0.239 120.414 120.300 -0.207 0.000 2.293 57 Y HA -0.096 4.454 4.550 0.001 0.000 0.291 57 Y C 2.671 178.450 175.900 -0.202 0.000 1.137 57 Y CA 1.434 59.354 58.100 -0.300 0.000 1.202 57 Y CB -0.374 38.028 38.460 -0.096 0.000 0.990 57 Y HN -0.059 nan 8.280 nan 0.000 0.537 58 R N -0.310 120.209 120.500 0.031 0.000 2.092 58 R HA -0.209 4.131 4.340 0.001 0.000 0.231 58 R C 2.129 178.408 176.300 -0.035 0.000 1.119 58 R CA 1.570 57.675 56.100 0.008 0.000 0.970 58 R CB -0.264 30.051 30.300 0.025 0.000 0.864 58 R HN 0.300 nan 8.270 nan 0.000 0.440 59 Q N -0.155 119.605 119.800 -0.067 0.000 2.123 59 Q HA -0.045 4.295 4.340 0.001 0.000 0.199 59 Q C 1.874 177.802 176.000 -0.119 0.000 0.966 59 Q CA 1.791 57.554 55.803 -0.066 0.000 0.845 59 Q CB -0.273 28.445 28.738 -0.034 0.000 0.907 59 Q HN 0.353 nan 8.270 nan 0.000 0.439 60 G N -0.185 108.458 108.800 -0.261 0.000 2.408 60 G HA2 0.081 4.041 3.960 0.001 0.000 0.215 60 G HA3 0.081 4.041 3.960 0.001 0.000 0.215 60 G C 0.475 175.284 174.900 -0.151 0.000 1.156 60 G CA 0.239 45.169 45.100 -0.284 0.000 0.793 60 G HN 0.258 nan 8.290 nan 0.000 0.535 66 V N 1.864 121.772 119.914 -0.010 0.000 2.680 66 V HA 0.569 4.689 4.120 0.001 0.000 0.309 66 V C -0.008 176.080 176.094 -0.010 0.000 1.052 66 V CA -0.881 61.413 62.300 -0.010 0.000 0.908 66 V CB 2.368 34.180 31.823 -0.017 0.000 1.001 66 V HN 0.390 nan 8.190 nan 0.000 0.431 67 R N 2.094 122.593 120.500 -0.001 0.000 2.670 67 R HA 0.876 5.216 4.340 0.001 0.000 0.289 67 R C -0.872 175.441 176.300 0.022 0.000 0.965 67 R CA -0.558 55.543 56.100 0.003 0.000 0.899 67 R CB 2.289 32.593 30.300 0.007 0.000 1.173 67 R HN 0.838 nan 8.270 nan 0.000 0.456 68 A N 1.493 124.324 122.820 0.019 0.000 2.449 68 A HA 0.734 5.055 4.320 0.001 0.000 0.302 68 A C -0.968 176.646 177.584 0.050 0.000 1.048 68 A CA -0.735 51.339 52.037 0.062 0.000 0.708 68 A CB 1.128 20.138 19.000 0.016 0.000 1.274 68 A HN 0.957 nan 8.150 nan 0.000 0.410 69 C N 0.974 120.343 119.300 0.115 0.000 2.985 69 C HA 0.743 5.203 4.460 0.001 0.000 0.332 69 C C -0.601 174.482 174.990 0.154 0.000 1.164 69 C CA -0.977 58.094 59.018 0.089 0.000 1.347 69 C CB -0.207 27.572 27.740 0.064 0.000 1.764 69 C HN 0.928 nan 8.230 nan 0.000 0.489 70 L N 2.760 124.051 121.223 0.113 0.000 2.426 70 L HA 0.373 4.714 4.340 0.001 0.000 0.271 70 L C 1.548 178.489 176.870 0.119 0.000 1.169 70 L CA 0.702 55.629 54.840 0.145 0.000 0.836 70 L CB 1.618 43.731 42.059 0.090 0.000 1.112 70 L HN 1.054 nan 8.230 nan 0.000 0.465 71 T N -1.714 112.917 114.554 0.128 0.000 3.132 71 T HA 0.470 4.821 4.350 0.001 0.000 0.274 71 T C 0.286 175.024 174.700 0.063 0.000 1.011 71 T CA 0.017 62.165 62.100 0.081 0.000 0.899 71 T CB 0.449 69.359 68.868 0.069 0.000 1.089 71 T HN 0.761 nan 8.240 nan 0.000 0.543 72 G N 1.764 110.607 108.800 0.071 0.000 2.466 72 G HA2 0.571 4.531 3.960 0.001 0.000 0.291 72 G HA3 0.571 4.531 3.960 0.001 0.000 0.291 72 G C -3.316 171.616 174.900 0.053 0.000 1.460 72 G CA -1.083 44.048 45.100 0.052 0.000 0.791 72 G HN 0.044 nan 8.290 nan 0.000 0.505 73 P HA 0.388 nan 4.420 nan 0.000 0.274 73 P C -0.045 177.277 177.300 0.037 0.000 1.237 73 P CA -0.236 62.882 63.100 0.031 0.000 0.793 73 P CB 1.391 33.101 31.700 0.016 0.000 0.977 74 V N 3.284 123.217 119.914 0.032 0.000 2.555 74 V HA 0.134 4.254 4.120 0.001 0.000 0.286 74 V C 0.942 177.042 176.094 0.011 0.000 1.044 74 V CA 0.027 62.347 62.300 0.034 0.000 1.026 74 V CB -0.069 31.770 31.823 0.027 0.000 0.981 74 V HN 0.473 nan 8.190 nan 0.000 0.480 75 R N 3.567 124.073 120.500 0.011 0.000 2.229 75 R HA 0.715 5.055 4.340 0.001 0.000 0.328 75 R C -0.161 176.125 176.300 -0.023 0.000 1.009 75 R CA 0.085 56.177 56.100 -0.013 0.000 0.864 75 R CB 1.403 31.695 30.300 -0.012 0.000 1.085 75 R HN 0.893 nan 8.270 nan 0.000 0.453 76 A N 1.651 124.436 122.820 -0.059 0.000 2.374 76 A HA 0.682 5.002 4.320 0.001 0.000 0.317 76 A C -0.398 177.093 177.584 -0.156 0.000 1.094 76 A CA -0.643 51.344 52.037 -0.084 0.000 0.765 76 A CB 1.325 20.267 19.000 -0.097 0.000 1.268 76 A HN 0.761 nan 8.150 nan 0.000 0.438 77 S N 0.371 115.987 115.700 -0.141 0.000 2.745 77 S HA 0.497 4.968 4.470 0.001 0.000 0.292 77 S C 0.148 174.595 174.600 -0.255 0.000 1.127 77 S CA -0.536 57.548 58.200 -0.193 0.000 1.007 77 S CB 0.487 63.650 63.200 -0.062 0.000 1.165 77 S HN 0.668 nan 8.310 nan 0.000 0.544 78 H N 0.689 119.761 119.070 0.003 0.000 2.529 78 H HA 0.250 4.806 4.556 0.001 0.000 0.277 78 H C 0.356 175.688 175.328 0.005 0.000 1.004 78 H CA 0.344 56.391 56.048 -0.002 0.000 1.167 78 H CB -0.431 29.328 29.762 -0.003 0.000 1.445 78 H HN 0.825 nan 8.280 nan 0.000 0.554 79 N N -0.897 117.858 118.700 0.091 0.000 2.467 79 N HA 0.188 4.928 4.740 0.001 0.000 0.278 79 N C 0.678 176.232 175.510 0.073 0.000 1.306 79 N CA 0.118 53.214 53.050 0.076 0.000 0.905 79 N CB 0.973 39.500 38.487 0.066 0.000 1.236 79 N HN 0.060 nan 8.380 nan 0.000 0.509 80 G N 0.107 108.948 108.800 0.069 0.000 2.153 80 G HA2 -0.280 3.680 3.960 0.001 0.000 0.252 80 G HA3 -0.280 3.680 3.960 0.001 0.000 0.252 80 G C -0.073 174.945 174.900 0.196 0.000 0.994 80 G CA 0.185 45.350 45.100 0.108 0.000 0.698 80 G HN 0.506 nan 8.290 nan 0.000 0.521 81 C N -0.854 118.522 119.300 0.126 0.000 2.667 81 C HA 1.027 5.487 4.460 0.001 0.000 0.323 81 C C 0.782 175.834 174.990 0.103 0.000 1.214 81 C CA 0.135 59.237 59.018 0.140 0.000 1.721 81 C CB 1.542 29.326 27.740 0.073 0.000 2.275 81 C HN 1.244 nan 8.230 nan 0.000 0.491 82 G N -0.142 108.731 108.800 0.121 0.000 2.660 82 G HA2 0.844 4.805 3.960 0.001 0.000 0.290 82 G HA3 0.844 4.805 3.960 0.001 0.000 0.290 82 G C -1.897 173.045 174.900 0.071 0.000 1.432 82 G CA -0.049 45.100 45.100 0.081 0.000 0.807 82 G HN 1.250 nan 8.290 nan 0.000 0.485 83 A N 0.271 123.122 122.820 0.053 0.000 2.486 83 A HA 0.915 5.235 4.320 0.001 0.000 0.300 83 A C -0.446 177.188 177.584 0.083 0.000 1.048 83 A CA -0.475 51.598 52.037 0.060 0.000 0.696 83 A CB 1.601 20.609 19.000 0.012 0.000 1.278 83 A HN 1.820 nan 8.150 nan 0.000 0.405 84 M N 1.353 121.037 119.600 0.141 0.000 2.470 84 M HA 0.744 5.225 4.480 0.001 0.000 0.285 84 M C -3.203 173.257 176.300 0.267 0.000 1.213 84 M CA -1.728 53.679 55.300 0.178 0.000 0.901 84 M CB 2.958 35.669 32.600 0.185 0.000 1.718 84 M HN 0.335 nan 8.290 nan 0.000 0.469 85 P HA 0.642 nan 4.420 nan 0.000 0.298 85 P C -1.771 175.707 177.300 0.296 0.000 1.314 85 P CA -0.176 63.028 63.100 0.172 0.000 0.854 85 P CB 1.028 32.777 31.700 0.082 0.000 1.019 86 F N -0.107 119.883 119.950 0.066 0.000 2.741 86 F HA 0.738 5.266 4.527 0.001 0.000 0.313 86 F C -1.399 174.424 175.800 0.039 0.000 1.153 86 F CA -1.399 56.635 58.000 0.057 0.000 0.931 86 F CB 1.693 40.740 39.000 0.079 0.000 1.335 86 F HN 0.282 nan 8.300 nan 0.000 0.460 87 R N 1.530 122.135 120.500 0.175 0.000 2.750 87 R HA 0.854 5.194 4.340 0.001 0.000 0.281 87 R C -2.348 174.038 176.300 0.143 0.000 0.972 87 R CA -0.823 55.293 56.100 0.027 0.000 0.912 87 R CB 2.379 32.691 30.300 0.019 0.000 1.187 87 R HN 0.745 nan 8.270 nan 0.000 0.464 88 V N 3.337 123.271 119.914 0.034 0.000 2.487 88 V HA 0.376 4.497 4.120 0.001 0.000 0.298 88 V C -0.727 175.358 176.094 -0.015 0.000 1.028 88 V CA -0.694 61.637 62.300 0.051 0.000 0.860 88 V CB 1.778 33.619 31.823 0.030 0.000 0.991 88 V HN 0.819 nan 8.190 nan 0.000 0.427 89 E N 6.358 126.560 120.200 0.003 0.000 2.176 89 E HA 0.695 5.045 4.350 0.001 0.000 0.267 89 E C -0.606 175.991 176.600 -0.004 0.000 0.893 89 E CA -0.614 55.783 56.400 -0.005 0.000 0.761 89 E CB 2.370 32.074 29.700 0.007 0.000 1.133 89 E HN 0.649 nan 8.360 nan 0.000 0.409 90 M N -0.065 119.533 119.600 -0.003 0.000 3.223 90 M HA 0.570 5.050 4.480 0.001 0.000 0.282 90 M C -1.659 174.667 176.300 0.043 0.000 1.346 90 M CA -1.002 54.304 55.300 0.010 0.000 0.789 90 M CB 0.936 33.531 32.600 -0.008 0.000 1.724 90 M HN 0.189 nan 8.290 nan 0.000 0.447 91 V N 1.046 121.000 119.914 0.067 0.000 2.487 91 V HA 0.481 4.601 4.120 0.001 0.000 0.298 91 V C -1.917 174.293 176.094 0.194 0.000 1.028 91 V CA -0.114 62.248 62.300 0.104 0.000 0.860 91 V CB 1.824 33.686 31.823 0.064 0.000 0.991 91 V HN 0.832 nan 8.190 nan 0.000 0.427 92 W N 5.862 127.156 121.300 -0.011 0.000 2.338 92 W HA 0.459 5.120 4.660 0.000 0.000 0.315 92 W C 0.620 177.138 176.519 -0.002 0.000 1.005 92 W CA -1.318 56.023 57.345 -0.006 0.000 1.380 92 W CB 0.271 29.729 29.460 -0.004 0.000 1.235 92 W HN 0.875 nan 8.180 nan 0.000 0.409 93 N N 4.055 122.695 118.700 -0.101 0.000 2.725 93 N HA -0.250 4.490 4.740 0.001 0.000 0.249 93 N C 0.936 176.357 175.510 -0.149 0.000 1.103 93 N CA 1.014 53.926 53.050 -0.230 0.000 0.707 93 N CB -1.054 37.114 38.487 -0.531 0.000 1.043 93 N HN 0.955 nan 8.380 nan 0.000 0.553 94 G N -0.608 108.159 108.800 -0.055 0.000 2.424 94 G HA2 -0.292 3.668 3.960 0.001 0.000 0.207 94 G HA3 -0.292 3.668 3.960 0.001 0.000 0.207 94 G C -0.165 174.729 174.900 -0.010 0.000 1.061 94 G CA 0.051 45.129 45.100 -0.036 0.000 0.657 94 G HN 0.380 nan 8.290 nan 0.000 0.508 95 Q N 2.762 122.555 119.800 -0.010 0.000 2.288 95 Q HA 0.431 4.771 4.340 0.001 0.000 0.254 95 Q C -2.266 173.782 176.000 0.079 0.000 0.932 95 Q CA -1.519 54.301 55.803 0.029 0.000 0.902 95 Q CB 1.663 30.417 28.738 0.026 0.000 1.203 95 Q HN 0.367 nan 8.270 nan 0.000 0.415 96 P HA 0.075 nan 4.420 nan 0.000 0.275 96 P C -0.830 176.516 177.300 0.077 0.000 1.227 96 P CA -0.149 62.988 63.100 0.062 0.000 0.781 96 P CB 0.787 32.510 31.700 0.038 0.000 0.906 97 C N 1.867 121.207 119.300 0.068 0.000 2.994 97 C HA 0.880 5.341 4.460 0.001 0.000 0.304 97 C C -0.026 174.966 174.990 0.003 0.000 1.273 97 C CA -0.376 58.672 59.018 0.050 0.000 1.537 97 C CB 1.753 29.531 27.740 0.064 0.000 2.001 97 C HN 0.702 nan 8.230 nan 0.000 0.471 98 A N 1.176 123.986 122.820 -0.018 0.000 2.414 98 A HA 0.903 5.223 4.320 0.001 0.000 0.306 98 A C -1.707 175.827 177.584 -0.083 0.000 1.054 98 A CA -0.329 51.684 52.037 -0.041 0.000 0.724 98 A CB 1.345 20.334 19.000 -0.019 0.000 1.267 98 A HN 0.955 nan 8.150 nan 0.000 0.418 99 L N 1.754 122.900 121.223 -0.130 0.000 2.439 99 L HA 0.537 4.878 4.340 0.001 0.000 0.270 99 L C -1.625 175.118 176.870 -0.213 0.000 0.972 99 L CA -0.232 54.486 54.840 -0.204 0.000 0.836 99 L CB 1.961 43.795 42.059 -0.376 0.000 1.255 99 L HN 0.645 nan 8.230 nan 0.000 0.404 100 D N 4.611 124.916 120.400 -0.159 0.000 2.249 100 D HA 0.534 5.175 4.640 0.001 0.000 0.246 100 D C -0.575 175.595 176.300 -0.218 0.000 1.114 100 D CA 0.104 54.000 54.000 -0.174 0.000 0.854 100 D CB 2.215 42.967 40.800 -0.079 0.000 1.132 100 D HN 0.288 nan 8.370 nan 0.000 0.461 101 V N 2.643 122.285 119.914 -0.452 0.000 3.040 101 V HA 0.528 4.648 4.120 0.001 0.000 0.312 101 V C -0.003 175.856 176.094 -0.390 0.000 1.115 101 V CA -0.859 61.179 62.300 -0.436 0.000 0.998 101 V CB 2.676 34.040 31.823 -0.765 0.000 1.042 101 V HN 0.394 nan 8.190 nan 0.000 0.433 102 I N 1.832 122.395 120.570 -0.013 0.000 2.478 102 I HA 0.443 4.613 4.170 0.001 0.000 0.287 102 I C -1.398 174.913 176.117 0.324 0.000 1.042 102 I CA -0.376 61.003 61.300 0.131 0.000 1.067 102 I CB 2.103 40.148 38.000 0.075 0.000 1.233 102 I HN 0.566 nan 8.210 nan 0.000 0.431 103 D N 5.462 126.114 120.400 0.419 0.000 2.192 103 D HA 0.483 5.123 4.640 0.001 0.000 0.246 103 D C -0.707 175.729 176.300 0.227 0.000 1.042 103 D CA -0.116 54.112 54.000 0.379 0.000 0.847 103 D CB 2.717 43.757 40.800 0.400 0.000 1.186 103 D HN -0.004 nan 8.370 nan 0.000 0.461 104 V N 3.554 123.580 119.914 0.187 0.000 2.448 104 V HA 0.489 4.609 4.120 0.001 0.000 0.295 104 V C -0.054 176.060 176.094 0.034 0.000 1.025 104 V CA -0.516 61.846 62.300 0.103 0.000 0.859 104 V CB 1.368 33.258 31.823 0.112 0.000 0.988 104 V HN 0.436 nan 8.190 nan 0.000 0.431 105 M N 4.882 124.473 119.600 -0.016 0.000 2.530 105 M HA 0.622 5.102 4.480 0.001 0.000 0.307 105 M C -0.602 175.627 176.300 -0.119 0.000 1.161 105 M CA -0.589 54.615 55.300 -0.160 0.000 0.903 105 M CB 2.894 35.267 32.600 -0.377 0.000 1.711 105 M HN 0.510 nan 8.290 nan 0.000 0.451 106 R N 1.864 122.244 120.500 -0.201 0.000 2.480 106 R HA 0.642 4.983 4.340 0.001 0.000 0.306 106 R C -1.917 174.265 176.300 -0.197 0.000 0.958 106 R CA -0.327 55.732 56.100 -0.068 0.000 0.861 106 R CB 1.187 31.479 30.300 -0.014 0.000 1.171 106 R HN 0.536 nan 8.270 nan 0.000 0.445 107 F N 2.158 122.098 119.950 -0.015 0.000 2.440 107 F HA 0.245 4.773 4.527 0.001 0.000 0.328 107 F C 0.773 176.584 175.800 0.020 0.000 1.070 107 F CA -0.309 57.684 58.000 -0.012 0.000 1.011 107 F CB 1.090 40.076 39.000 -0.023 0.000 1.226 107 F HN 0.605 nan 8.300 nan 0.000 0.491 108 D N -0.160 120.370 120.400 0.217 0.000 2.529 108 D HA 0.104 4.744 4.640 0.001 0.000 0.273 108 D C 0.807 177.222 176.300 0.192 0.000 1.197 108 D CA -0.506 53.600 54.000 0.177 0.000 1.070 108 D CB 0.128 41.022 40.800 0.156 0.000 1.134 108 D HN 0.586 nan 8.370 nan 0.000 0.590 109 E N -0.449 119.861 120.200 0.185 0.000 2.401 109 E HA -0.231 4.119 4.350 0.001 0.000 0.199 109 E C 0.379 176.975 176.600 -0.007 0.000 1.023 109 E CA 1.126 57.575 56.400 0.081 0.000 0.859 109 E CB -0.608 29.108 29.700 0.028 0.000 0.780 109 E HN 0.556 nan 8.360 nan 0.000 0.523 110 H N -0.201 118.904 119.070 0.058 0.000 2.586 110 H HA 0.343 4.899 4.556 0.001 0.000 0.273 110 H C 1.102 176.467 175.328 0.062 0.000 0.997 110 H CA 0.396 56.474 56.048 0.050 0.000 1.177 110 H CB 1.023 30.814 29.762 0.048 0.000 1.471 110 H HN 0.357 nan 8.280 nan 0.000 0.538 111 G N 0.851 109.762 108.800 0.185 0.000 2.147 111 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 111 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 111 G C 0.223 175.299 174.900 0.292 0.000 1.005 111 G CA -0.154 45.045 45.100 0.165 0.000 0.713 111 G HN 0.360 nan 8.290 nan 0.000 0.515 112 R N -0.818 119.848 120.500 0.277 0.000 2.668 112 R HA 0.614 4.954 4.340 0.001 0.000 0.279 112 R C 0.616 176.930 176.300 0.023 0.000 0.976 112 R CA -1.064 55.138 56.100 0.170 0.000 0.978 112 R CB 1.159 31.515 30.300 0.093 0.000 1.133 112 R HN 0.226 nan 8.270 nan 0.000 0.484 113 I N 2.539 122.956 120.570 -0.255 0.000 2.505 113 I HA -0.108 4.063 4.170 0.001 0.000 0.287 113 I C 1.594 177.590 176.117 -0.200 0.000 1.104 113 I CA 0.566 61.524 61.300 -0.570 0.000 1.387 113 I CB 0.824 38.307 38.000 -0.861 0.000 1.404 113 I HN 0.645 nan 8.210 nan 0.000 0.528 114 Q N 3.941 123.636 119.800 -0.175 0.000 2.226 114 Q HA 0.061 4.401 4.340 0.001 0.000 0.199 114 Q C -0.119 175.879 176.000 -0.004 0.000 0.945 114 Q CA 0.933 56.715 55.803 -0.035 0.000 0.861 114 Q CB 0.642 29.374 28.738 -0.009 0.000 0.953 114 Q HN 0.724 nan 8.270 nan 0.000 0.490 115 T N 0.718 115.240 114.554 -0.053 0.000 2.916 115 T HA 0.505 4.855 4.350 0.001 0.000 0.298 115 T C -1.241 173.438 174.700 -0.035 0.000 1.031 115 T CA -0.545 61.553 62.100 -0.004 0.000 0.993 115 T CB 1.823 70.698 68.868 0.012 0.000 1.045 115 T HN 0.212 nan 8.240 nan 0.000 0.454 116 M N 2.923 122.544 119.600 0.036 0.000 2.327 116 M HA 0.474 4.955 4.480 0.001 0.000 0.298 116 M C -1.830 174.515 176.300 0.075 0.000 1.065 116 M CA -0.482 54.841 55.300 0.038 0.000 0.916 116 M CB 1.936 34.605 32.600 0.114 0.000 1.630 116 M HN 0.571 nan 8.290 nan 0.000 0.442 117 Q N 2.963 122.811 119.800 0.080 0.000 2.310 117 Q HA 0.706 5.047 4.340 0.001 0.000 0.270 117 Q C -1.165 174.885 176.000 0.083 0.000 1.025 117 Q CA -0.682 55.157 55.803 0.058 0.000 0.772 117 Q CB 2.447 31.178 28.738 -0.012 0.000 1.253 117 Q HN 0.765 nan 8.270 nan 0.000 0.450 118 A N 2.899 125.770 122.820 0.084 0.000 2.258 118 A HA 0.552 4.872 4.320 0.001 0.000 0.316 118 A C -1.457 176.189 177.584 0.104 0.000 1.279 118 A CA -0.391 51.796 52.037 0.249 0.000 0.876 118 A CB 0.231 19.495 19.000 0.441 0.000 1.170 118 A HN 0.648 nan 8.150 nan 0.000 0.520 119 Y N 4.034 124.456 120.300 0.203 0.000 2.383 119 Y HA 0.539 5.090 4.550 0.000 0.000 0.344 119 Y C 0.264 176.312 175.900 0.246 0.000 0.986 119 Y CA 0.193 58.369 58.100 0.127 0.000 1.175 119 Y CB 0.615 39.091 38.460 0.026 0.000 1.152 119 Y HN 0.774 nan 8.280 nan 0.000 0.511 120 W N 1.210 122.573 121.300 0.106 0.000 3.079 120 W HA 0.567 5.228 4.660 0.001 0.000 0.329 120 W C -1.740 174.796 176.519 0.028 0.000 1.181 120 W CA -0.785 56.587 57.345 0.045 0.000 1.160 120 W CB 0.638 30.095 29.460 -0.005 0.000 1.423 120 W HN 0.549 nan 8.180 nan 0.000 0.566 121 S N -0.568 115.305 115.700 0.289 0.000 2.727 121 S HA 0.335 4.805 4.470 0.001 0.000 0.278 121 S C 0.146 174.912 174.600 0.276 0.000 1.186 121 S CA -0.286 57.961 58.200 0.078 0.000 0.836 121 S CB 2.208 65.391 63.200 -0.027 0.000 1.186 121 S HN 0.432 nan 8.310 nan 0.000 0.499 122 E N 0.866 121.155 120.200 0.148 0.000 2.209 122 E HA -0.093 4.257 4.350 0.001 0.000 0.196 122 E C 1.893 178.554 176.600 0.100 0.000 0.993 122 E CA 1.501 57.979 56.400 0.129 0.000 0.819 122 E CB -0.717 29.025 29.700 0.069 0.000 0.745 122 E HN 0.689 nan 8.360 nan 0.000 0.477 123 V N -1.272 118.696 119.914 0.089 0.000 2.913 123 V HA -0.142 3.978 4.120 0.001 0.000 0.260 123 V C 0.860 176.997 176.094 0.071 0.000 1.098 123 V CA 1.723 64.064 62.300 0.068 0.000 1.121 123 V CB -0.534 31.322 31.823 0.055 0.000 0.714 123 V HN 0.127 nan 8.190 nan 0.000 0.487 124 N N 0.318 119.080 118.700 0.103 0.000 2.230 124 N HA 0.339 5.079 4.740 0.001 0.000 0.202 124 N C -0.113 175.418 175.510 0.034 0.000 1.119 124 N CA -0.213 52.883 53.050 0.077 0.000 0.851 124 N CB 0.620 39.178 38.487 0.118 0.000 0.990 124 N HN 0.468 nan 8.380 nan 0.000 0.497 125 L N 0.483 121.731 121.223 0.041 0.000 2.325 125 L HA 0.524 4.864 4.340 0.001 0.000 0.279 125 L C -0.662 176.214 176.870 0.010 0.000 1.054 125 L CA -0.179 54.659 54.840 -0.003 0.000 0.804 125 L CB 1.519 43.575 42.059 -0.004 0.000 1.200 125 L HN -0.217 nan 8.230 nan 0.000 0.436 126 S N 3.655 119.356 115.700 0.002 0.000 2.647 126 S HA 0.682 5.152 4.470 0.001 0.000 0.300 126 S C -0.872 173.752 174.600 0.040 0.000 1.129 126 S CA -0.475 57.739 58.200 0.023 0.000 1.029 126 S CB 1.731 64.939 63.200 0.014 0.000 1.007 126 S HN 0.634 nan 8.310 nan 0.000 0.484 127 V N 0.000 119.954 119.914 0.066 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.358 62.300 0.096 0.000 1.235 127 V CB 0.000 31.921 31.823 0.163 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556