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 1dmq_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM FADDATVEDP 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 0.000 175.490 175.510 -0.033 0.000 1.280 2 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 2 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 3 L N 2.556 123.756 121.223 -0.037 0.000 2.562 3 L HA 0.341 4.681 4.340 0.001 0.000 0.271 3 L C -1.585 175.263 176.870 -0.037 0.000 1.167 3 L CA -1.006 53.821 54.840 -0.022 0.000 0.917 3 L CB -0.034 42.020 42.059 -0.009 0.000 1.187 3 L HN 0.636 nan 8.230 nan 0.000 0.482 4 P HA 0.051 nan 4.420 nan 0.000 0.266 4 P C -0.373 176.874 177.300 -0.089 0.000 1.195 4 P CA -0.259 62.758 63.100 -0.138 0.000 0.768 4 P CB 0.166 31.667 31.700 -0.330 0.000 0.838 5 T N -0.867 113.647 114.554 -0.066 0.000 2.732 5 T HA 0.336 4.686 4.350 0.001 0.000 0.287 5 T C 1.624 176.300 174.700 -0.041 0.000 0.993 5 T CA -0.007 62.085 62.100 -0.014 0.000 0.966 5 T CB 0.169 69.038 68.868 0.001 0.000 1.047 5 T HN 0.383 nan 8.240 nan 0.000 0.527 6 A N 0.077 122.896 122.820 -0.002 0.000 1.940 6 A HA -0.150 4.171 4.320 0.001 0.000 0.219 6 A C 2.456 179.999 177.584 -0.070 0.000 1.176 6 A CA 1.851 53.843 52.037 -0.074 0.000 0.631 6 A CB -1.133 17.793 19.000 -0.123 0.000 0.814 6 A HN 0.913 nan 8.150 nan 0.000 0.446 7 Q N -0.855 118.920 119.800 -0.043 0.000 2.230 7 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 7 Q C 1.869 177.821 176.000 -0.079 0.000 0.963 7 Q CA 1.327 57.101 55.803 -0.048 0.000 0.866 7 Q CB -0.068 28.653 28.738 -0.028 0.000 0.931 7 Q HN 0.780 nan 8.270 nan 0.000 0.452 8 E N -0.131 120.005 120.200 -0.107 0.000 2.112 8 E HA -0.104 4.246 4.350 0.001 0.000 0.190 8 E C 2.069 178.519 176.600 -0.249 0.000 0.979 8 E CA 0.840 57.146 56.400 -0.156 0.000 0.814 8 E CB 0.171 29.776 29.700 -0.159 0.000 0.762 8 E HN 0.099 nan 8.360 nan 0.000 0.460 9 V N 1.790 121.540 119.914 -0.274 0.000 2.332 9 V HA -0.300 3.820 4.120 0.001 0.000 0.248 9 V C 2.303 178.285 176.094 -0.186 0.000 1.055 9 V CA 1.832 63.919 62.300 -0.355 0.000 1.038 9 V CB -0.501 31.196 31.823 -0.210 0.000 0.651 9 V HN 0.268 nan 8.190 nan 0.000 0.450 10 Q N -0.174 119.560 119.800 -0.109 0.000 2.084 10 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 10 Q C 2.383 178.353 176.000 -0.051 0.000 0.978 10 Q CA 1.734 57.505 55.803 -0.054 0.000 0.844 10 Q CB -0.524 28.190 28.738 -0.039 0.000 0.898 10 Q HN 0.731 nan 8.270 nan 0.000 0.426 11 G N 0.687 109.441 108.800 -0.078 0.000 2.402 11 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 11 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 11 G C 1.412 176.276 174.900 -0.060 0.000 1.162 11 G CA 0.351 45.414 45.100 -0.062 0.000 0.777 11 G HN 0.150 nan 8.290 nan 0.000 0.539 12 L N -0.189 120.962 121.223 -0.121 0.000 2.017 12 L HA -0.029 4.311 4.340 0.001 0.000 0.208 12 L C 3.090 180.000 176.870 0.067 0.000 1.073 12 L CA 1.093 55.883 54.840 -0.083 0.000 0.745 12 L CB -0.298 41.559 42.059 -0.337 0.000 0.894 12 L HN 0.220 nan 8.230 nan 0.000 0.432 13 M N -0.935 118.714 119.600 0.081 0.000 2.229 13 M HA -0.147 4.333 4.480 0.001 0.000 0.264 13 M C 2.453 178.823 176.300 0.117 0.000 1.063 13 M CA 1.599 56.981 55.300 0.137 0.000 1.114 13 M CB -0.450 32.220 32.600 0.117 0.000 1.387 13 M HN 0.310 nan 8.290 nan 0.000 0.420 14 A N 0.490 123.345 122.820 0.058 0.000 1.898 14 A HA -0.176 4.144 4.320 0.001 0.000 0.216 14 A C 2.142 179.741 177.584 0.025 0.000 1.181 14 A CA 1.742 53.800 52.037 0.034 0.000 0.620 14 A CB -0.659 18.349 19.000 0.013 0.000 0.819 14 A HN 0.462 nan 8.150 nan 0.000 0.442 15 R N -1.824 118.694 120.500 0.030 0.000 2.081 15 R HA -0.205 4.136 4.340 0.001 0.000 0.235 15 R C 2.041 178.347 176.300 0.010 0.000 1.131 15 R CA 1.939 58.046 56.100 0.011 0.000 0.960 15 R CB -0.605 29.702 30.300 0.013 0.000 0.856 15 R HN 0.594 nan 8.270 nan 0.000 0.436 16 Y N 0.940 121.203 120.300 -0.060 0.000 2.114 16 Y HA -0.250 4.301 4.550 0.001 0.000 0.282 16 Y C 1.851 177.684 175.900 -0.112 0.000 1.165 16 Y CA 1.779 59.828 58.100 -0.085 0.000 1.148 16 Y CB -0.127 38.284 38.460 -0.081 0.000 0.972 16 Y HN 0.052 nan 8.280 nan 0.000 0.504 17 I N 0.489 120.963 120.570 -0.160 0.000 2.493 17 I HA -0.215 3.956 4.170 0.001 0.000 0.254 17 I C 2.203 178.199 176.117 -0.203 0.000 1.160 17 I CA 1.453 62.595 61.300 -0.263 0.000 1.445 17 I CB -1.219 36.691 38.000 -0.149 0.000 1.086 17 I HN 0.344 nan 8.210 nan 0.000 0.433 18 E N 1.101 121.220 120.200 -0.136 0.000 2.051 18 E HA -0.146 4.204 4.350 0.001 0.000 0.192 18 E C 2.371 178.893 176.600 -0.130 0.000 0.991 18 E CA 1.049 57.389 56.400 -0.099 0.000 0.799 18 E CB -0.130 29.531 29.700 -0.065 0.000 0.748 18 E HN 0.376 nan 8.360 nan 0.000 0.449 19 L N -0.388 120.729 121.223 -0.177 0.000 2.046 19 L HA -0.161 4.180 4.340 0.001 0.000 0.208 19 L C 2.308 179.043 176.870 -0.225 0.000 1.077 19 L CA 0.735 55.461 54.840 -0.189 0.000 0.747 19 L CB -0.436 41.501 42.059 -0.204 0.000 0.896 19 L HN 0.106 nan 8.230 nan 0.000 0.432 20 V N -0.148 119.568 119.914 -0.329 0.000 2.427 20 V HA -0.280 3.841 4.120 0.001 0.000 0.248 20 V C 2.182 178.192 176.094 -0.140 0.000 1.051 20 V CA 1.986 64.129 62.300 -0.261 0.000 1.048 20 V CB -0.465 31.155 31.823 -0.338 0.000 0.666 20 V HN 0.447 nan 8.190 nan 0.000 0.456 21 D N 0.707 121.029 120.400 -0.129 0.000 2.104 21 D HA -0.164 4.476 4.640 0.001 0.000 0.194 21 D C 2.037 178.302 176.300 -0.057 0.000 0.994 21 D CA 1.950 55.908 54.000 -0.071 0.000 0.830 21 D CB -0.105 40.660 40.800 -0.058 0.000 0.959 21 D HN 0.372 nan 8.370 nan 0.000 0.452 22 V N -3.036 116.838 119.914 -0.066 0.000 2.667 22 V HA 0.262 4.383 4.120 0.001 0.000 0.252 22 V C 1.754 177.818 176.094 -0.049 0.000 1.065 22 V CA 1.081 63.350 62.300 -0.050 0.000 1.083 22 V CB -0.746 31.048 31.823 -0.049 0.000 0.692 22 V HN 0.370 nan 8.190 nan 0.000 0.468 23 G N 0.440 109.201 108.800 -0.065 0.000 2.142 23 G HA2 -0.229 3.731 3.960 0.001 0.000 0.225 23 G HA3 -0.229 3.731 3.960 0.001 0.000 0.225 23 G C -0.121 174.747 174.900 -0.054 0.000 1.015 23 G CA 0.233 45.301 45.100 -0.053 0.000 0.716 23 G HN 0.626 nan 8.290 nan 0.000 0.508 24 D N 0.426 120.784 120.400 -0.070 0.000 2.470 24 D HA 0.366 5.006 4.640 0.001 0.000 0.226 24 D C 1.888 178.144 176.300 -0.074 0.000 1.196 24 D CA -0.458 53.506 54.000 -0.060 0.000 0.979 24 D CB -0.152 40.614 40.800 -0.057 0.000 1.059 24 D HN 0.338 nan 8.370 nan 0.000 0.515 25 I N 2.099 122.638 120.570 -0.052 0.000 2.226 25 I HA -0.262 3.908 4.170 0.001 0.000 0.245 25 I C 2.107 178.200 176.117 -0.039 0.000 1.100 25 I CA 1.003 62.274 61.300 -0.047 0.000 1.374 25 I CB 0.055 38.057 38.000 0.004 0.000 1.057 25 I HN 0.362 nan 8.210 nan 0.000 0.413 26 E N 0.914 121.102 120.200 -0.020 0.000 2.072 26 E HA -0.183 4.167 4.350 0.001 0.000 0.191 26 E C 2.364 178.960 176.600 -0.006 0.000 0.985 26 E CA 1.249 57.646 56.400 -0.005 0.000 0.801 26 E CB -0.210 29.489 29.700 -0.001 0.000 0.750 26 E HN 0.528 nan 8.360 nan 0.000 0.452 27 A N 1.081 123.888 122.820 -0.023 0.000 1.969 27 A HA -0.119 4.202 4.320 0.001 0.000 0.218 27 A C 2.133 179.705 177.584 -0.019 0.000 1.169 27 A CA 0.818 52.843 52.037 -0.020 0.000 0.635 27 A CB -0.441 18.540 19.000 -0.033 0.000 0.810 27 A HN 0.112 nan 8.150 nan 0.000 0.445 28 I N -0.589 119.941 120.570 -0.066 0.000 2.163 28 I HA -0.188 3.983 4.170 0.001 0.000 0.240 28 I C 2.292 178.469 176.117 0.100 0.000 1.081 28 I CA 1.048 62.297 61.300 -0.085 0.000 1.353 28 I CB -0.371 37.414 38.000 -0.358 0.000 1.054 28 I HN 0.125 nan 8.210 nan 0.000 0.407 29 V N 0.381 120.325 119.914 0.050 0.000 2.469 29 V HA -0.309 3.812 4.120 0.001 0.000 0.251 29 V C 2.346 178.584 176.094 0.240 0.000 1.064 29 V CA 1.797 64.188 62.300 0.152 0.000 1.066 29 V CB -0.654 31.209 31.823 0.067 0.000 0.667 29 V HN 0.439 nan 8.190 nan 0.000 0.461 30 Q N -0.934 118.951 119.800 0.142 0.000 2.436 30 Q HA 0.026 4.366 4.340 0.001 0.000 0.209 30 Q C 1.979 178.042 176.000 0.105 0.000 0.965 30 Q CA 1.127 56.994 55.803 0.107 0.000 0.910 30 Q CB -0.205 28.565 28.738 0.053 0.000 0.980 30 Q HN 0.596 nan 8.270 nan 0.000 0.491 31 M N -0.851 118.813 119.600 0.107 0.000 2.419 31 M HA 0.049 4.530 4.480 0.001 0.000 0.264 31 M C -0.399 175.831 176.300 -0.117 0.000 1.082 31 M CA 0.293 55.582 55.300 -0.018 0.000 1.119 31 M CB 0.234 32.775 32.600 -0.099 0.000 1.398 31 M HN 0.025 nan 8.290 nan 0.000 0.453 32 F N 0.305 120.277 119.950 0.037 0.000 2.370 32 F HA 0.453 4.980 4.527 0.000 0.000 0.324 32 F C 0.900 176.707 175.800 0.012 0.000 1.116 32 F CA -1.217 56.791 58.000 0.013 0.000 1.123 32 F CB 0.403 39.413 39.000 0.016 0.000 1.238 32 F HN -0.091 nan 8.300 nan 0.000 0.536 33 A N 1.313 124.247 122.820 0.189 0.000 2.386 33 A HA 0.137 4.457 4.320 0.001 0.000 0.248 33 A C 1.331 178.966 177.584 0.086 0.000 1.082 33 A CA -0.081 52.026 52.037 0.117 0.000 0.789 33 A CB -0.036 19.024 19.000 0.099 0.000 1.025 33 A HN 0.900 nan 8.150 nan 0.000 0.490 34 D N 0.612 121.039 120.400 0.045 0.000 2.221 34 D HA -0.201 4.440 4.640 0.001 0.000 0.204 34 D C 0.060 176.316 176.300 -0.072 0.000 0.982 34 D CA 1.527 55.531 54.000 0.006 0.000 0.857 34 D CB -0.074 40.734 40.800 0.014 0.000 0.934 34 D HN 0.626 nan 8.370 nan 0.000 0.475 35 D N 0.274 120.623 120.400 -0.085 0.000 2.593 35 D HA 0.299 4.940 4.640 0.001 0.000 0.241 35 D C 0.354 176.477 176.300 -0.296 0.000 1.257 35 D CA -0.595 53.249 54.000 -0.261 0.000 0.828 35 D CB -0.024 40.804 40.800 0.047 0.000 1.049 35 D HN 0.237 nan 8.370 nan 0.000 0.490 36 A N 0.729 123.457 122.820 -0.153 0.000 2.406 36 A HA 0.531 4.851 4.320 0.001 0.000 0.243 36 A C 0.682 178.210 177.584 -0.092 0.000 1.082 36 A CA 0.052 52.073 52.037 -0.026 0.000 0.786 36 A CB 0.199 19.303 19.000 0.174 0.000 1.029 36 A HN 0.372 nan 8.150 nan 0.000 0.495 37 T N -1.689 112.872 114.554 0.012 0.000 2.887 37 T HA 0.643 4.994 4.350 0.001 0.000 0.288 37 T C -0.778 173.910 174.700 -0.020 0.000 1.021 37 T CA -0.684 61.418 62.100 0.004 0.000 1.000 37 T CB 1.302 70.211 68.868 0.069 0.000 1.034 37 T HN 0.691 nan 8.240 nan 0.000 0.467 38 V N 2.360 122.212 119.914 -0.103 0.000 2.588 38 V HA 0.510 4.630 4.120 0.001 0.000 0.304 38 V C -0.582 175.404 176.094 -0.180 0.000 1.042 38 V CA -0.799 61.415 62.300 -0.142 0.000 0.877 38 V CB 1.877 33.513 31.823 -0.312 0.000 0.996 38 V HN 1.028 nan 8.190 nan 0.000 0.425 39 E N 3.280 123.415 120.200 -0.109 0.000 2.207 39 E HA 0.440 4.790 4.350 0.001 0.000 0.250 39 E C -1.444 175.106 176.600 -0.083 0.000 0.890 39 E CA -0.423 55.907 56.400 -0.117 0.000 0.749 39 E CB 1.702 31.369 29.700 -0.055 0.000 1.193 39 E HN 0.554 nan 8.360 nan 0.000 0.423 40 D N 4.122 124.443 120.400 -0.132 0.000 2.479 40 D HA 0.204 4.845 4.640 0.001 0.000 0.246 40 D C -2.570 173.770 176.300 0.066 0.000 1.336 40 D CA -1.783 52.243 54.000 0.044 0.000 0.967 40 D CB 1.816 42.664 40.800 0.079 0.000 1.275 40 D HN 0.159 nan 8.370 nan 0.000 0.577 41 P HA 0.268 nan 4.420 nan 0.000 0.276 41 P C -0.050 177.085 177.300 -0.275 0.000 1.244 41 P CA -0.606 62.299 63.100 -0.325 0.000 0.801 41 P CB 0.816 31.904 31.700 -1.022 0.000 1.006 42 F N 1.128 120.805 119.950 -0.456 0.000 2.602 42 F HA 0.316 4.843 4.527 0.000 0.000 0.367 42 F C 1.485 177.069 175.800 -0.360 0.000 1.126 42 F CA 2.224 59.946 58.000 -0.463 0.000 1.321 42 F CB 0.031 38.526 39.000 -0.842 0.000 1.094 42 F HN 0.742 nan 8.300 nan 0.000 0.594 43 G N 3.231 111.456 108.800 -0.958 0.000 2.307 43 G HA2 -0.234 3.726 3.960 0.001 0.000 0.210 43 G HA3 -0.234 3.726 3.960 0.001 0.000 0.210 43 G C 0.005 174.647 174.900 -0.430 0.000 1.005 43 G CA -0.006 44.709 45.100 -0.642 0.000 0.634 43 G HN 0.750 nan 8.290 nan 0.000 0.496 44 Q N 2.156 121.735 119.800 -0.368 0.000 2.260 44 Q HA 0.582 4.923 4.340 0.001 0.000 0.242 44 Q C -2.061 173.793 176.000 -0.243 0.000 0.932 44 Q CA -1.739 53.911 55.803 -0.254 0.000 0.891 44 Q CB 1.316 29.931 28.738 -0.206 0.000 1.222 44 Q HN 0.331 nan 8.270 nan 0.000 0.453 45 P HA 0.121 nan 4.420 nan 0.000 0.271 45 P C -2.516 174.698 177.300 -0.143 0.000 1.216 45 P CA -0.994 62.015 63.100 -0.153 0.000 0.776 45 P CB 0.121 31.752 31.700 -0.114 0.000 0.881 46 P HA 0.197 nan 4.420 nan 0.000 0.272 46 P C -0.177 177.065 177.300 -0.096 0.000 1.240 46 P CA -0.093 62.940 63.100 -0.113 0.000 0.791 46 P CB 0.682 32.343 31.700 -0.066 0.000 0.978 47 I N -1.699 118.797 120.570 -0.124 0.000 2.441 47 I HA 0.597 4.768 4.170 0.001 0.000 0.295 47 I C -0.488 175.608 176.117 -0.035 0.000 0.994 47 I CA -1.011 60.232 61.300 -0.096 0.000 1.144 47 I CB 1.807 39.699 38.000 -0.179 0.000 1.314 47 I HN 0.359 nan 8.210 nan 0.000 0.445 48 H N 3.860 122.881 119.070 -0.082 0.000 2.572 48 H HA 0.745 5.301 4.556 0.001 0.000 0.359 48 H C -0.031 175.273 175.328 -0.039 0.000 1.134 48 H CA 0.707 56.722 56.048 -0.055 0.000 1.187 48 H CB 1.812 31.552 29.762 -0.037 0.000 1.597 48 H HN 1.239 nan 8.280 nan 0.000 0.524 49 G N 3.071 111.484 108.800 -0.645 0.000 2.716 49 G HA2 -0.225 3.735 3.960 0.001 0.000 0.686 49 G HA3 -0.225 3.735 3.960 0.001 0.000 0.686 49 G C 0.484 175.281 174.900 -0.171 0.000 1.337 49 G CA -0.088 44.779 45.100 -0.389 0.000 0.829 49 G HN 0.807 nan 8.290 nan 0.000 0.599 50 R N 0.299 120.736 120.500 -0.105 0.000 2.117 50 R HA -0.137 4.203 4.340 0.001 0.000 0.243 50 R C 2.466 178.754 176.300 -0.020 0.000 1.143 50 R CA 1.926 57.997 56.100 -0.049 0.000 0.968 50 R CB -0.164 30.135 30.300 -0.002 0.000 0.863 50 R HN 0.793 nan 8.270 nan 0.000 0.444 51 E N 1.088 121.283 120.200 -0.009 0.000 2.038 51 E HA -0.268 4.082 4.350 0.001 0.000 0.195 51 E C 1.923 178.533 176.600 0.017 0.000 1.000 51 E CA 1.483 57.890 56.400 0.012 0.000 0.803 51 E CB 0.061 29.772 29.700 0.018 0.000 0.750 51 E HN 0.384 nan 8.360 nan 0.000 0.448 52 Q N -0.049 119.754 119.800 0.005 0.000 2.170 52 Q HA -0.127 4.214 4.340 0.001 0.000 0.203 52 Q C 2.279 178.291 176.000 0.020 0.000 0.976 52 Q CA 1.294 57.103 55.803 0.010 0.000 0.858 52 Q CB -0.012 28.724 28.738 -0.004 0.000 0.907 52 Q HN 0.441 nan 8.270 nan 0.000 0.433 53 I N 0.028 120.587 120.570 -0.018 0.000 2.353 53 I HA -0.194 3.977 4.170 0.001 0.000 0.248 53 I C 2.289 178.522 176.117 0.193 0.000 1.119 53 I CA 0.706 62.011 61.300 0.008 0.000 1.417 53 I CB -0.274 37.603 38.000 -0.205 0.000 1.078 53 I HN 0.138 nan 8.210 nan 0.000 0.421 54 A N 0.809 123.701 122.820 0.120 0.000 1.930 54 A HA -0.070 4.250 4.320 0.001 0.000 0.217 54 A C 2.532 180.196 177.584 0.132 0.000 1.175 54 A CA 1.598 53.721 52.037 0.144 0.000 0.627 54 A CB -0.646 18.400 19.000 0.075 0.000 0.815 54 A HN 0.399 nan 8.150 nan 0.000 0.443 55 A N -0.999 121.878 122.820 0.095 0.000 1.930 55 A HA -0.009 4.311 4.320 0.001 0.000 0.217 55 A C 2.012 179.634 177.584 0.063 0.000 1.175 55 A CA 1.531 53.608 52.037 0.067 0.000 0.627 55 A CB -0.706 18.327 19.000 0.055 0.000 0.815 55 A HN 0.719 nan 8.150 nan 0.000 0.443 56 F N -0.505 119.402 119.950 -0.072 0.000 2.102 56 F HA -0.197 4.330 4.527 0.000 0.000 0.298 56 F C 2.027 177.696 175.800 -0.218 0.000 1.105 56 F CA 1.695 59.591 58.000 -0.173 0.000 1.239 56 F CB -0.526 38.308 39.000 -0.278 0.000 0.991 56 F HN 0.304 nan 8.300 nan 0.000 0.474 57 Y N -0.177 120.029 120.300 -0.156 0.000 2.373 57 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 57 Y C 2.713 178.504 175.900 -0.181 0.000 1.129 57 Y CA 1.440 59.404 58.100 -0.227 0.000 1.226 57 Y CB -0.400 38.036 38.460 -0.041 0.000 1.000 57 Y HN -0.001 nan 8.280 nan 0.000 0.549 58 R N 0.053 120.563 120.500 0.016 0.000 2.090 58 R HA -0.173 4.167 4.340 0.001 0.000 0.228 58 R C 2.206 178.471 176.300 -0.059 0.000 1.110 58 R CA 1.240 57.338 56.100 -0.004 0.000 0.973 58 R CB -0.063 30.246 30.300 0.014 0.000 0.869 58 R HN 0.238 nan 8.270 nan 0.000 0.440 59 Q N -0.694 119.041 119.800 -0.108 0.000 2.050 59 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 59 Q C 1.786 177.688 176.000 -0.164 0.000 0.980 59 Q CA 2.157 57.888 55.803 -0.120 0.000 0.840 59 Q CB -0.422 28.236 28.738 -0.133 0.000 0.898 59 Q HN 0.427 nan 8.270 nan 0.000 0.424 60 G N -0.661 107.965 108.800 -0.290 0.000 2.408 60 G HA2 0.045 4.005 3.960 0.001 0.000 0.215 60 G HA3 0.045 4.005 3.960 0.001 0.000 0.215 60 G C 0.223 175.027 174.900 -0.161 0.000 1.156 60 G CA 0.302 45.228 45.100 -0.290 0.000 0.793 60 G HN 0.194 nan 8.290 nan 0.000 0.535 66 V N 3.624 123.533 119.914 -0.008 0.000 2.686 66 V HA 0.588 4.708 4.120 0.001 0.000 0.306 66 V C -0.840 175.250 176.094 -0.007 0.000 1.065 66 V CA -0.790 61.504 62.300 -0.009 0.000 0.894 66 V CB 1.966 33.777 31.823 -0.020 0.000 1.004 66 V HN 0.627 nan 8.190 nan 0.000 0.424 67 R N 3.508 124.010 120.500 0.003 0.000 2.628 67 R HA 0.941 5.282 4.340 0.001 0.000 0.288 67 R C -0.946 175.372 176.300 0.030 0.000 0.980 67 R CA -0.602 55.502 56.100 0.007 0.000 0.891 67 R CB 2.326 32.630 30.300 0.007 0.000 1.188 67 R HN 0.728 nan 8.270 nan 0.000 0.450 68 A N 2.260 125.098 122.820 0.031 0.000 2.365 68 A HA 0.764 5.084 4.320 0.001 0.000 0.318 68 A C -0.590 177.038 177.584 0.074 0.000 1.091 68 A CA -0.746 51.344 52.037 0.088 0.000 0.763 68 A CB 1.209 20.248 19.000 0.064 0.000 1.248 68 A HN 1.040 nan 8.150 nan 0.000 0.442 69 C N 1.020 120.403 119.300 0.138 0.000 2.686 69 C HA 0.715 5.175 4.460 0.001 0.000 0.318 69 C C -0.341 174.753 174.990 0.174 0.000 1.160 69 C CA -1.020 58.062 59.018 0.106 0.000 1.396 69 C CB -0.276 27.507 27.740 0.072 0.000 1.924 69 C HN 0.884 nan 8.230 nan 0.000 0.471 70 L N 3.014 124.316 121.223 0.132 0.000 2.455 70 L HA 0.258 4.598 4.340 0.001 0.000 0.272 70 L C 1.580 178.529 176.870 0.132 0.000 1.174 70 L CA 0.697 55.634 54.840 0.163 0.000 0.869 70 L CB 1.469 43.588 42.059 0.099 0.000 1.130 70 L HN 1.061 nan 8.230 nan 0.000 0.474 71 T N -1.091 113.549 114.554 0.142 0.000 3.134 71 T HA 0.445 4.795 4.350 0.001 0.000 0.260 71 T C 0.390 175.132 174.700 0.069 0.000 1.027 71 T CA 0.046 62.199 62.100 0.088 0.000 0.913 71 T CB 0.370 69.282 68.868 0.073 0.000 1.046 71 T HN 0.734 nan 8.240 nan 0.000 0.553 72 G N 1.673 110.519 108.800 0.077 0.000 2.466 72 G HA2 0.554 4.514 3.960 0.001 0.000 0.291 72 G HA3 0.554 4.514 3.960 0.001 0.000 0.291 72 G C -3.337 171.598 174.900 0.059 0.000 1.460 72 G CA -1.138 43.996 45.100 0.056 0.000 0.791 72 G HN 0.009 nan 8.290 nan 0.000 0.505 73 P HA 0.357 nan 4.420 nan 0.000 0.272 73 P C 0.001 177.326 177.300 0.041 0.000 1.230 73 P CA -0.222 62.899 63.100 0.035 0.000 0.788 73 P CB 1.308 33.020 31.700 0.020 0.000 0.949 74 V N 3.496 123.432 119.914 0.037 0.000 2.508 74 V HA 0.119 4.240 4.120 0.001 0.000 0.281 74 V C 0.966 177.069 176.094 0.015 0.000 1.041 74 V CA 0.029 62.352 62.300 0.038 0.000 1.016 74 V CB -0.126 31.718 31.823 0.034 0.000 0.984 74 V HN 0.461 nan 8.190 nan 0.000 0.478 75 R N 3.637 124.145 120.500 0.014 0.000 2.254 75 R HA 0.716 5.057 4.340 0.001 0.000 0.318 75 R C -0.113 176.175 176.300 -0.020 0.000 1.031 75 R CA 0.109 56.203 56.100 -0.010 0.000 0.905 75 R CB 1.306 31.599 30.300 -0.011 0.000 1.050 75 R HN 0.893 nan 8.270 nan 0.000 0.456 76 A N 1.530 124.317 122.820 -0.054 0.000 2.401 76 A HA 0.693 5.013 4.320 0.001 0.000 0.310 76 A C -0.478 177.012 177.584 -0.157 0.000 1.075 76 A CA -0.623 51.368 52.037 -0.077 0.000 0.746 76 A CB 1.418 20.370 19.000 -0.081 0.000 1.277 76 A HN 0.761 nan 8.150 nan 0.000 0.425 77 S N 0.177 115.784 115.700 -0.155 0.000 2.748 77 S HA 0.533 5.003 4.470 0.001 0.000 0.299 77 S C 0.152 174.564 174.600 -0.313 0.000 1.119 77 S CA -0.537 57.517 58.200 -0.244 0.000 0.997 77 S CB 0.506 63.648 63.200 -0.095 0.000 1.223 77 S HN 0.669 nan 8.310 nan 0.000 0.541 78 H N 0.587 119.658 119.070 0.002 0.000 2.551 78 H HA 0.241 4.797 4.556 0.001 0.000 0.271 78 H C 0.553 175.881 175.328 0.001 0.000 0.984 78 H CA 0.578 56.624 56.048 -0.003 0.000 1.164 78 H CB -0.397 29.362 29.762 -0.005 0.000 1.437 78 H HN 0.840 nan 8.280 nan 0.000 0.550 79 N N -0.770 117.977 118.700 0.078 0.000 2.389 79 N HA 0.176 4.916 4.740 0.001 0.000 0.260 79 N C 0.774 176.319 175.510 0.058 0.000 1.191 79 N CA 0.228 53.315 53.050 0.062 0.000 0.885 79 N CB 0.861 39.379 38.487 0.052 0.000 1.162 79 N HN 0.061 nan 8.380 nan 0.000 0.512 80 G N -0.050 108.785 108.800 0.058 0.000 2.147 80 G HA2 -0.276 3.684 3.960 0.001 0.000 0.244 80 G HA3 -0.276 3.684 3.960 0.001 0.000 0.244 80 G C -0.071 174.945 174.900 0.193 0.000 1.005 80 G CA 0.155 45.317 45.100 0.104 0.000 0.713 80 G HN 0.485 nan 8.290 nan 0.000 0.515 81 C N -0.887 118.483 119.300 0.118 0.000 2.595 81 C HA 1.046 5.506 4.460 0.001 0.000 0.338 81 C C 0.813 175.862 174.990 0.097 0.000 1.219 81 C CA 0.164 59.254 59.018 0.120 0.000 1.811 81 C CB 1.522 29.293 27.740 0.052 0.000 2.313 81 C HN 1.315 nan 8.230 nan 0.000 0.499 82 G N -0.310 108.551 108.800 0.102 0.000 2.646 82 G HA2 0.828 4.789 3.960 0.001 0.000 0.291 82 G HA3 0.828 4.789 3.960 0.001 0.000 0.291 82 G C -1.958 172.977 174.900 0.058 0.000 1.445 82 G CA 0.029 45.173 45.100 0.073 0.000 0.814 82 G HN 1.284 nan 8.290 nan 0.000 0.495 83 A N 0.355 123.203 122.820 0.047 0.000 2.486 83 A HA 0.895 5.215 4.320 0.001 0.000 0.300 83 A C -0.462 177.169 177.584 0.079 0.000 1.048 83 A CA -0.396 51.674 52.037 0.055 0.000 0.696 83 A CB 1.561 20.567 19.000 0.010 0.000 1.278 83 A HN 1.866 nan 8.150 nan 0.000 0.405 84 M N 1.527 121.210 119.600 0.138 0.000 2.470 84 M HA 0.776 5.256 4.480 0.001 0.000 0.285 84 M C -3.193 173.265 176.300 0.264 0.000 1.213 84 M CA -1.810 53.595 55.300 0.175 0.000 0.901 84 M CB 2.977 35.685 32.600 0.180 0.000 1.718 84 M HN 0.332 nan 8.290 nan 0.000 0.469 85 P HA 0.626 nan 4.420 nan 0.000 0.298 85 P C -1.777 175.700 177.300 0.296 0.000 1.314 85 P CA -0.174 63.032 63.100 0.178 0.000 0.854 85 P CB 0.957 32.708 31.700 0.084 0.000 1.019 86 F N -0.100 119.895 119.950 0.075 0.000 2.713 86 F HA 0.735 5.262 4.527 0.001 0.000 0.311 86 F C -1.293 174.536 175.800 0.049 0.000 1.141 86 F CA -1.442 56.597 58.000 0.066 0.000 0.939 86 F CB 1.736 40.789 39.000 0.088 0.000 1.325 86 F HN 0.253 nan 8.300 nan 0.000 0.453 87 R N 1.809 122.392 120.500 0.139 0.000 2.670 87 R HA 0.841 5.181 4.340 0.001 0.000 0.289 87 R C -2.254 174.126 176.300 0.133 0.000 0.965 87 R CA -0.773 55.339 56.100 0.019 0.000 0.899 87 R CB 2.231 32.545 30.300 0.023 0.000 1.173 87 R HN 0.752 nan 8.270 nan 0.000 0.456 88 V N 3.268 123.204 119.914 0.036 0.000 2.555 88 V HA 0.378 4.498 4.120 0.001 0.000 0.302 88 V C -0.538 175.553 176.094 -0.005 0.000 1.038 88 V CA -0.648 61.686 62.300 0.057 0.000 0.887 88 V CB 1.821 33.661 31.823 0.027 0.000 0.991 88 V HN 0.826 nan 8.190 nan 0.000 0.434 89 E N 5.621 125.826 120.200 0.009 0.000 2.199 89 E HA 0.633 4.983 4.350 0.001 0.000 0.265 89 E C -0.581 176.019 176.600 -0.001 0.000 0.882 89 E CA -0.504 55.897 56.400 0.003 0.000 0.759 89 E CB 2.006 31.715 29.700 0.014 0.000 1.148 89 E HN 0.688 nan 8.360 nan 0.000 0.412 90 M N -0.002 119.599 119.600 0.002 0.000 2.970 90 M HA 0.635 5.115 4.480 0.001 0.000 0.284 90 M C -1.228 175.100 176.300 0.048 0.000 1.254 90 M CA -0.982 54.325 55.300 0.012 0.000 0.744 90 M CB 1.237 33.831 32.600 -0.011 0.000 1.758 90 M HN 0.165 nan 8.290 nan 0.000 0.428 91 V N 1.530 121.488 119.914 0.074 0.000 2.501 91 V HA 0.241 4.362 4.120 0.001 0.000 0.277 91 V C -1.835 174.366 176.094 0.177 0.000 1.004 91 V CA -0.214 62.146 62.300 0.100 0.000 0.862 91 V CB 1.199 33.057 31.823 0.058 0.000 1.035 91 V HN 0.807 nan 8.190 nan 0.000 0.448 92 W N 5.489 126.778 121.300 -0.018 0.000 2.388 92 W HA 0.361 5.021 4.660 0.000 0.000 0.308 92 W C 0.894 177.408 176.519 -0.009 0.000 1.263 92 W CA -0.860 56.476 57.345 -0.015 0.000 1.286 92 W CB -0.203 29.248 29.460 -0.015 0.000 1.294 92 W HN 0.830 nan 8.180 nan 0.000 0.493 93 N N 4.785 123.552 118.700 0.111 0.000 2.699 93 N HA -0.261 4.480 4.740 0.001 0.000 0.256 93 N C 1.032 176.469 175.510 -0.121 0.000 0.993 93 N CA 0.893 53.883 53.050 -0.101 0.000 0.759 93 N CB -0.889 37.400 38.487 -0.331 0.000 0.906 93 N HN 1.008 nan 8.380 nan 0.000 0.541 94 G N -0.257 108.522 108.800 -0.034 0.000 2.383 94 G HA2 -0.390 3.570 3.960 0.001 0.000 0.229 94 G HA3 -0.390 3.570 3.960 0.001 0.000 0.229 94 G C -0.004 174.879 174.900 -0.028 0.000 1.089 94 G CA 0.522 45.601 45.100 -0.035 0.000 0.640 94 G HN 0.537 nan 8.290 nan 0.000 0.510 95 Q N 2.746 122.513 119.800 -0.055 0.000 2.294 95 Q HA 0.494 4.835 4.340 0.001 0.000 0.257 95 Q C -2.267 173.762 176.000 0.049 0.000 0.955 95 Q CA -2.033 53.754 55.803 -0.027 0.000 0.936 95 Q CB 1.608 30.295 28.738 -0.085 0.000 1.188 95 Q HN 0.358 nan 8.270 nan 0.000 0.420 96 P HA 0.062 nan 4.420 nan 0.000 0.276 96 P C -0.822 176.525 177.300 0.079 0.000 1.235 96 P CA -0.217 62.921 63.100 0.063 0.000 0.772 96 P CB 0.536 32.258 31.700 0.037 0.000 0.871 97 C N 1.019 120.375 119.300 0.092 0.000 3.236 97 C HA 0.961 5.422 4.460 0.001 0.000 0.312 97 C C -0.436 174.575 174.990 0.035 0.000 1.374 97 C CA -1.027 58.042 59.018 0.086 0.000 1.455 97 C CB 1.357 29.194 27.740 0.161 0.000 1.834 97 C HN 0.674 nan 8.230 nan 0.000 0.460 98 A N 0.625 123.455 122.820 0.016 0.000 2.413 98 A HA 0.917 5.237 4.320 0.001 0.000 0.307 98 A C -1.498 176.052 177.584 -0.056 0.000 1.087 98 A CA -0.485 51.541 52.037 -0.018 0.000 0.750 98 A CB 1.490 20.488 19.000 -0.003 0.000 1.296 98 A HN 1.552 nan 8.150 nan 0.000 0.423 99 L N 1.347 122.505 121.223 -0.108 0.000 2.438 99 L HA 0.504 4.844 4.340 0.001 0.000 0.270 99 L C -1.644 175.115 176.870 -0.185 0.000 0.972 99 L CA -0.212 54.522 54.840 -0.176 0.000 0.831 99 L CB 2.075 43.921 42.059 -0.355 0.000 1.273 99 L HN 0.653 nan 8.230 nan 0.000 0.405 100 D N 4.442 124.764 120.400 -0.130 0.000 2.280 100 D HA 0.514 5.154 4.640 0.001 0.000 0.243 100 D C -0.663 175.523 176.300 -0.189 0.000 1.129 100 D CA 0.106 54.015 54.000 -0.152 0.000 0.848 100 D CB 2.180 42.945 40.800 -0.059 0.000 1.107 100 D HN 0.254 nan 8.370 nan 0.000 0.471 101 V N 2.959 122.607 119.914 -0.443 0.000 2.914 101 V HA 0.506 4.626 4.120 0.001 0.000 0.314 101 V C 0.095 175.965 176.094 -0.374 0.000 1.084 101 V CA -0.849 61.205 62.300 -0.410 0.000 0.963 101 V CB 2.601 33.992 31.823 -0.720 0.000 1.025 101 V HN 0.387 nan 8.190 nan 0.000 0.432 102 I N 2.171 122.752 120.570 0.018 0.000 2.418 102 I HA 0.430 4.600 4.170 0.001 0.000 0.287 102 I C -1.235 175.081 176.117 0.332 0.000 1.008 102 I CA -0.358 61.028 61.300 0.145 0.000 1.104 102 I CB 1.935 39.985 38.000 0.083 0.000 1.264 102 I HN 0.561 nan 8.210 nan 0.000 0.438 103 D N 5.522 126.178 120.400 0.427 0.000 2.193 103 D HA 0.450 5.090 4.640 0.001 0.000 0.244 103 D C -0.722 175.704 176.300 0.210 0.000 1.064 103 D CA -0.036 54.185 54.000 0.368 0.000 0.845 103 D CB 2.460 43.489 40.800 0.381 0.000 1.148 103 D HN 0.003 nan 8.370 nan 0.000 0.464 104 V N 4.002 124.015 119.914 0.167 0.000 2.448 104 V HA 0.495 4.616 4.120 0.001 0.000 0.295 104 V C -0.035 176.069 176.094 0.015 0.000 1.025 104 V CA -0.496 61.857 62.300 0.088 0.000 0.859 104 V CB 1.332 33.216 31.823 0.102 0.000 0.988 104 V HN 0.465 nan 8.190 nan 0.000 0.431 105 M N 4.660 124.234 119.600 -0.044 0.000 2.530 105 M HA 0.630 5.110 4.480 0.001 0.000 0.307 105 M C -0.621 175.570 176.300 -0.181 0.000 1.161 105 M CA -0.601 54.582 55.300 -0.195 0.000 0.903 105 M CB 2.961 35.312 32.600 -0.416 0.000 1.711 105 M HN 0.532 nan 8.290 nan 0.000 0.451 106 R N 1.616 121.958 120.500 -0.263 0.000 2.480 106 R HA 0.643 4.984 4.340 0.001 0.000 0.306 106 R C -1.935 174.194 176.300 -0.285 0.000 0.958 106 R CA -0.333 55.684 56.100 -0.137 0.000 0.861 106 R CB 1.216 31.487 30.300 -0.049 0.000 1.171 106 R HN 0.528 nan 8.270 nan 0.000 0.445 107 F N 2.385 122.312 119.950 -0.038 0.000 2.399 107 F HA 0.240 4.767 4.527 0.001 0.000 0.328 107 F C 0.756 176.539 175.800 -0.028 0.000 1.084 107 F CA -0.234 57.740 58.000 -0.042 0.000 1.053 107 F CB 1.100 40.069 39.000 -0.052 0.000 1.209 107 F HN 0.618 nan 8.300 nan 0.000 0.502 108 D N 0.173 120.664 120.400 0.152 0.000 2.529 108 D HA 0.081 4.721 4.640 0.001 0.000 0.273 108 D C 0.623 176.924 176.300 0.002 0.000 1.197 108 D CA -0.538 53.498 54.000 0.060 0.000 1.070 108 D CB 0.198 41.032 40.800 0.056 0.000 1.134 108 D HN 0.557 nan 8.370 nan 0.000 0.590 109 E N -0.676 119.431 120.200 -0.155 0.000 2.520 109 E HA -0.187 4.164 4.350 0.001 0.000 0.201 109 E C 0.028 176.390 176.600 -0.397 0.000 1.122 109 E CA 0.767 57.005 56.400 -0.269 0.000 0.896 109 E CB -0.913 28.592 29.700 -0.325 0.000 0.891 109 E HN 0.651 nan 8.360 nan 0.000 0.533 110 H N -1.074 118.027 119.070 0.052 0.000 3.078 110 H HA 0.331 4.887 4.556 0.001 0.000 0.263 110 H C 0.908 176.266 175.328 0.049 0.000 1.177 110 H CA -0.068 56.006 56.048 0.042 0.000 1.128 110 H CB 1.397 31.185 29.762 0.042 0.000 1.623 110 H HN 0.292 nan 8.280 nan 0.000 0.592 111 G N 1.592 110.475 108.800 0.139 0.000 2.160 111 G HA2 -0.308 3.653 3.960 0.001 0.000 0.251 111 G HA3 -0.308 3.653 3.960 0.001 0.000 0.251 111 G C 0.048 175.106 174.900 0.264 0.000 1.008 111 G CA -0.129 45.043 45.100 0.119 0.000 0.724 111 G HN 0.321 nan 8.290 nan 0.000 0.514 112 R N -0.771 119.897 120.500 0.281 0.000 2.664 112 R HA 0.566 4.906 4.340 0.001 0.000 0.286 112 R C 0.611 176.945 176.300 0.057 0.000 0.967 112 R CA -1.069 55.143 56.100 0.186 0.000 0.933 112 R CB 1.268 31.648 30.300 0.133 0.000 1.146 112 R HN 0.241 nan 8.270 nan 0.000 0.468 113 I N 2.641 123.059 120.570 -0.253 0.000 2.581 113 I HA -0.125 4.045 4.170 0.001 0.000 0.285 113 I C 1.620 177.607 176.117 -0.216 0.000 1.129 113 I CA 0.639 61.574 61.300 -0.608 0.000 1.397 113 I CB 0.646 38.069 38.000 -0.963 0.000 1.399 113 I HN 0.617 nan 8.210 nan 0.000 0.537 114 Q N 3.410 123.105 119.800 -0.176 0.000 2.324 114 Q HA 0.059 4.400 4.340 0.001 0.000 0.207 114 Q C 0.387 176.387 176.000 0.000 0.000 0.928 114 Q CA 0.745 56.532 55.803 -0.027 0.000 0.890 114 Q CB 0.768 29.501 28.738 -0.010 0.000 1.001 114 Q HN 0.714 nan 8.270 nan 0.000 0.517 115 T N 0.383 114.902 114.554 -0.058 0.000 2.912 115 T HA 0.521 4.871 4.350 0.001 0.000 0.299 115 T C -1.677 172.997 174.700 -0.042 0.000 1.052 115 T CA -0.572 61.522 62.100 -0.010 0.000 0.996 115 T CB 1.448 70.317 68.868 0.003 0.000 1.070 115 T HN 0.107 nan 8.240 nan 0.000 0.465 116 M N 3.766 123.383 119.600 0.028 0.000 2.324 116 M HA 0.477 4.957 4.480 0.001 0.000 0.288 116 M C -1.976 174.360 176.300 0.060 0.000 1.097 116 M CA -0.403 54.916 55.300 0.031 0.000 0.928 116 M CB 2.140 34.814 32.600 0.124 0.000 1.648 116 M HN 0.734 nan 8.290 nan 0.000 0.460 117 Q N 2.408 122.252 119.800 0.074 0.000 2.323 117 Q HA 0.801 5.142 4.340 0.001 0.000 0.271 117 Q C -1.115 174.945 176.000 0.101 0.000 1.048 117 Q CA -0.635 55.211 55.803 0.072 0.000 0.792 117 Q CB 2.616 31.378 28.738 0.039 0.000 1.280 117 Q HN 0.762 nan 8.270 nan 0.000 0.441 118 A N 2.491 125.369 122.820 0.095 0.000 2.287 118 A HA 0.625 4.946 4.320 0.001 0.000 0.317 118 A C -1.608 176.036 177.584 0.100 0.000 1.220 118 A CA -0.401 51.785 52.037 0.249 0.000 0.835 118 A CB 0.412 19.676 19.000 0.441 0.000 1.180 118 A HN 0.667 nan 8.150 nan 0.000 0.500 119 Y N 3.872 124.286 120.300 0.191 0.000 2.367 119 Y HA 0.574 5.124 4.550 0.000 0.000 0.342 119 Y C 0.178 176.206 175.900 0.212 0.000 0.979 119 Y CA 0.198 58.357 58.100 0.099 0.000 1.161 119 Y CB 0.787 39.249 38.460 0.004 0.000 1.155 119 Y HN 0.788 nan 8.280 nan 0.000 0.503 120 W N 1.284 122.652 121.300 0.113 0.000 3.138 120 W HA 0.538 5.199 4.660 0.001 0.000 0.332 120 W C -1.801 174.742 176.519 0.041 0.000 1.090 120 W CA -0.745 56.632 57.345 0.053 0.000 1.091 120 W CB 0.520 29.982 29.460 0.002 0.000 1.445 120 W HN 0.567 nan 8.180 nan 0.000 0.559 121 S N -0.491 115.302 115.700 0.156 0.000 2.757 121 S HA 0.352 4.822 4.470 0.001 0.000 0.285 121 S C 0.111 174.876 174.600 0.275 0.000 1.196 121 S CA -0.290 57.868 58.200 -0.070 0.000 0.856 121 S CB 2.125 65.261 63.200 -0.105 0.000 1.212 121 S HN 0.441 nan 8.310 nan 0.000 0.516 122 E N 0.856 121.156 120.200 0.166 0.000 2.333 122 E HA -0.063 4.287 4.350 0.001 0.000 0.198 122 E C 1.784 178.469 176.600 0.141 0.000 1.007 122 E CA 1.222 57.730 56.400 0.180 0.000 0.845 122 E CB -0.683 29.089 29.700 0.120 0.000 0.766 122 E HN 0.653 nan 8.360 nan 0.000 0.507 123 V N -1.622 118.362 119.914 0.117 0.000 3.141 123 V HA -0.087 4.033 4.120 0.001 0.000 0.265 123 V C 0.788 176.941 176.094 0.099 0.000 1.126 123 V CA 1.489 63.843 62.300 0.090 0.000 1.141 123 V CB -0.426 31.438 31.823 0.068 0.000 0.743 123 V HN 0.115 nan 8.190 nan 0.000 0.492 124 N N 0.151 118.935 118.700 0.140 0.000 2.203 124 N HA 0.388 5.129 4.740 0.001 0.000 0.207 124 N C -0.023 175.534 175.510 0.079 0.000 1.130 124 N CA -0.111 53.008 53.050 0.114 0.000 0.861 124 N CB 0.786 39.367 38.487 0.156 0.000 1.005 124 N HN 0.464 nan 8.380 nan 0.000 0.507 125 L N 0.856 122.134 121.223 0.092 0.000 2.295 125 L HA 0.458 4.798 4.340 0.001 0.000 0.285 125 L C -0.750 176.159 176.870 0.065 0.000 1.035 125 L CA -0.341 54.533 54.840 0.057 0.000 0.806 125 L CB 1.147 43.254 42.059 0.080 0.000 1.214 125 L HN -0.056 nan 8.230 nan 0.000 0.426 126 S N 3.896 119.628 115.700 0.052 0.000 2.718 126 S HA 0.324 4.794 4.470 0.001 0.000 0.294 126 S C -0.288 174.358 174.600 0.078 0.000 1.157 126 S CA -0.383 57.852 58.200 0.058 0.000 1.121 126 S CB 1.517 64.740 63.200 0.038 0.000 1.015 126 S HN 0.433 nan 8.310 nan 0.000 0.479 127 V N 0.000 119.979 119.914 0.109 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.383 62.300 0.139 0.000 1.235 127 V CB 0.000 31.964 31.823 0.235 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556