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 3cg6_1_B DATA FIRST_RESID 18 DATA SEQUENCE RMQGAGKALH ELLLSAQRQG CLTAGVYESA KVLNVDPDNV TFCVLAADEE DATA SEQUENCE DEGDIALQIH FTLIQAFCCE NDIDIVRVGD VQRLAAIVGX XXXXXXXXDL DATA SEQUENCE HCILISNPXX XXXKDPALEK LSLFCEESRS FNDWVPSITL PE 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.387 176.300 0.145 0.000 0.893 18 R CA 0.000 56.176 56.100 0.127 0.000 0.921 18 R CB 0.000 30.370 30.300 0.117 0.000 0.687 19 M N 0.451 120.175 119.600 0.206 0.000 2.207 19 M HA 0.279 4.762 4.480 0.004 0.000 0.311 19 M C -0.152 176.269 176.300 0.202 0.000 1.127 19 M CA -0.051 55.363 55.300 0.189 0.000 1.181 19 M CB 0.410 33.132 32.600 0.204 0.000 1.409 19 M HN 0.354 nan 8.290 nan 0.000 0.461 20 Q N 0.468 120.337 119.800 0.115 0.000 2.237 20 Q HA 0.373 4.715 4.340 0.004 0.000 0.219 20 Q C 0.845 176.868 176.000 0.037 0.000 0.999 20 Q CA 0.801 56.648 55.803 0.074 0.000 0.959 20 Q CB 1.101 29.863 28.738 0.041 0.000 1.173 20 Q HN 1.183 nan 8.270 nan 0.000 0.527 21 G N -0.108 108.687 108.800 -0.008 0.000 2.155 21 G HA2 -0.349 3.614 3.960 0.004 0.000 0.257 21 G HA3 -0.349 3.614 3.960 0.004 0.000 0.257 21 G C 0.876 175.717 174.900 -0.099 0.000 0.983 21 G CA 0.839 45.914 45.100 -0.042 0.000 0.676 21 G HN 0.700 nan 8.290 nan 0.000 0.528 22 A N 0.022 122.730 122.820 -0.185 0.000 1.933 22 A HA 0.270 4.592 4.320 0.004 0.000 0.218 22 A C 2.785 180.195 177.584 -0.290 0.000 1.175 22 A CA 2.280 54.075 52.037 -0.402 0.000 0.628 22 A CB -0.927 17.403 19.000 -1.117 0.000 0.814 22 A HN 1.601 nan 8.150 nan 0.000 0.444 23 G N -0.370 108.310 108.800 -0.200 0.000 2.418 23 G HA2 -0.275 3.688 3.960 0.004 0.000 0.217 23 G HA3 -0.275 3.688 3.960 0.004 0.000 0.217 23 G C 1.629 176.494 174.900 -0.058 0.000 1.158 23 G CA 1.244 46.279 45.100 -0.108 0.000 0.771 23 G HN 0.598 nan 8.290 nan 0.000 0.545 24 K N 0.526 120.885 120.400 -0.067 0.000 2.032 24 K HA -0.022 4.300 4.320 0.004 0.000 0.209 24 K C 2.757 179.345 176.600 -0.020 0.000 1.048 24 K CA 1.460 57.718 56.287 -0.048 0.000 0.927 24 K CB -0.324 32.138 32.500 -0.062 0.000 0.712 24 K HN 0.217 nan 8.250 nan 0.000 0.441 25 A N 0.899 123.678 122.820 -0.069 0.000 1.898 25 A HA -0.117 4.205 4.320 0.004 0.000 0.216 25 A C 2.014 179.533 177.584 -0.109 0.000 1.181 25 A CA 1.160 53.145 52.037 -0.086 0.000 0.620 25 A CB -0.574 18.357 19.000 -0.116 0.000 0.819 25 A HN 0.372 nan 8.150 nan 0.000 0.442 26 L N -0.552 120.600 121.223 -0.118 0.000 2.046 26 L HA -0.158 4.185 4.340 0.004 0.000 0.208 26 L C 2.278 179.119 176.870 -0.049 0.000 1.077 26 L CA 2.776 57.547 54.840 -0.115 0.000 0.747 26 L CB -1.052 40.966 42.059 -0.069 0.000 0.896 26 L HN 0.652 nan 8.230 nan 0.000 0.432 27 H N -0.454 118.566 119.070 -0.083 0.000 2.290 27 H HA -0.195 4.364 4.556 0.005 0.000 0.298 27 H C 2.127 177.419 175.328 -0.061 0.000 1.087 27 H CA 2.399 58.411 56.048 -0.059 0.000 1.291 27 H CB 0.078 29.810 29.762 -0.049 0.000 1.369 27 H HN 0.502 nan 8.280 nan 0.000 0.492 28 E N -0.330 119.922 120.200 0.088 0.000 2.058 28 E HA -0.185 4.167 4.350 0.004 0.000 0.194 28 E C 2.214 178.777 176.600 -0.063 0.000 0.997 28 E CA 1.192 57.605 56.400 0.023 0.000 0.801 28 E CB -0.167 29.541 29.700 0.014 0.000 0.746 28 E HN 0.351 nan 8.360 nan 0.000 0.450 29 L N 0.980 122.145 121.223 -0.097 0.000 2.046 29 L HA -0.158 4.184 4.340 0.004 0.000 0.208 29 L C 2.034 178.835 176.870 -0.114 0.000 1.077 29 L CA 1.503 56.265 54.840 -0.129 0.000 0.747 29 L CB -0.340 41.587 42.059 -0.220 0.000 0.896 29 L HN 0.131 nan 8.230 nan 0.000 0.432 30 L N -1.343 119.805 121.223 -0.124 0.000 2.012 30 L HA -0.258 4.084 4.340 0.004 0.000 0.210 30 L C 2.508 179.309 176.870 -0.114 0.000 1.073 30 L CA 1.405 56.179 54.840 -0.110 0.000 0.748 30 L CB -0.573 41.411 42.059 -0.124 0.000 0.891 30 L HN 0.300 nan 8.230 nan 0.000 0.431 31 L N -1.386 119.746 121.223 -0.152 0.000 2.056 31 L HA -0.195 4.148 4.340 0.004 0.000 0.207 31 L C 2.820 179.648 176.870 -0.071 0.000 1.078 31 L CA 1.171 55.938 54.840 -0.121 0.000 0.749 31 L CB -0.534 41.441 42.059 -0.140 0.000 0.901 31 L HN 0.233 nan 8.230 nan 0.000 0.433 32 S N -0.239 115.423 115.700 -0.063 0.000 2.345 32 S HA -0.168 4.305 4.470 0.004 0.000 0.220 32 S C 2.166 176.743 174.600 -0.038 0.000 1.031 32 S CA 1.269 59.443 58.200 -0.044 0.000 0.996 32 S CB -0.106 63.067 63.200 -0.044 0.000 0.882 32 S HN 0.426 nan 8.310 nan 0.000 0.445 33 A N 1.031 123.825 122.820 -0.044 0.000 1.883 33 A HA -0.212 4.111 4.320 0.004 0.000 0.217 33 A C 2.171 179.741 177.584 -0.024 0.000 1.186 33 A CA 2.046 54.065 52.037 -0.030 0.000 0.624 33 A CB -1.103 17.881 19.000 -0.027 0.000 0.822 33 A HN 0.740 nan 8.150 nan 0.000 0.444 34 Q N 0.017 119.797 119.800 -0.033 0.000 2.061 34 Q HA -0.279 4.064 4.340 0.004 0.000 0.204 34 Q C 2.248 178.235 176.000 -0.022 0.000 0.984 34 Q CA 2.204 57.989 55.803 -0.028 0.000 0.846 34 Q CB -0.215 28.499 28.738 -0.040 0.000 0.902 34 Q HN 0.815 nan 8.270 nan 0.000 0.421 35 R N -0.573 119.912 120.500 -0.025 0.000 2.189 35 R HA -0.105 4.238 4.340 0.004 0.000 0.223 35 R C 1.516 177.808 176.300 -0.013 0.000 1.092 35 R CA 1.505 57.594 56.100 -0.018 0.000 0.989 35 R CB -0.109 30.180 30.300 -0.019 0.000 0.876 35 R HN 0.343 nan 8.270 nan 0.000 0.457 36 Q N 0.277 120.069 119.800 -0.013 0.000 2.319 36 Q HA 0.163 4.505 4.340 0.004 0.000 0.202 36 Q C 0.287 176.284 176.000 -0.005 0.000 0.896 36 Q CA 0.330 56.128 55.803 -0.009 0.000 0.942 36 Q CB 1.169 29.901 28.738 -0.009 0.000 1.083 36 Q HN 0.668 nan 8.270 nan 0.000 0.510 37 G N 0.448 109.245 108.800 -0.006 0.000 2.182 37 G HA2 -0.269 3.694 3.960 0.004 0.000 0.248 37 G HA3 -0.269 3.694 3.960 0.004 0.000 0.248 37 G C 0.413 175.313 174.900 0.001 0.000 1.042 37 G CA 0.198 45.297 45.100 -0.002 0.000 0.775 37 G HN 0.454 nan 8.290 nan 0.000 0.501 38 C N 0.014 119.315 119.300 0.001 0.000 3.038 38 C HA 0.512 4.974 4.460 0.004 0.000 0.279 38 C C 1.254 176.252 174.990 0.012 0.000 1.276 38 C CA -0.357 58.666 59.018 0.007 0.000 1.697 38 C CB -0.899 26.844 27.740 0.006 0.000 2.032 38 C HN 0.529 nan 8.230 nan 0.000 0.636 39 L N 0.972 122.199 121.223 0.007 0.000 2.343 39 L HA 0.449 4.791 4.340 0.004 0.000 0.275 39 L C -0.016 176.862 176.870 0.012 0.000 1.056 39 L CA 0.501 55.348 54.840 0.011 0.000 0.804 39 L CB 1.393 43.453 42.059 0.002 0.000 1.203 39 L HN 0.037 nan 8.230 nan 0.000 0.440 40 T N 1.767 116.331 114.554 0.016 0.000 2.841 40 T HA 0.663 5.015 4.350 0.004 0.000 0.285 40 T C -0.533 174.175 174.700 0.013 0.000 0.991 40 T CA -0.515 61.593 62.100 0.013 0.000 0.966 40 T CB 1.848 70.724 68.868 0.013 0.000 0.962 40 T HN 0.658 nan 8.240 nan 0.000 0.438 41 A N 1.981 124.809 122.820 0.012 0.000 2.350 41 A HA 1.014 5.337 4.320 0.004 0.000 0.324 41 A C 0.398 177.994 177.584 0.021 0.000 1.118 41 A CA -0.213 51.832 52.037 0.013 0.000 0.783 41 A CB 0.896 19.900 19.000 0.007 0.000 1.236 41 A HN 1.645 nan 8.150 nan 0.000 0.457 42 G N -0.165 108.650 108.800 0.025 0.000 2.770 42 G HA2 0.173 4.136 3.960 0.004 0.000 0.686 42 G HA3 0.173 4.136 3.960 0.004 0.000 0.686 42 G C 0.271 175.166 174.900 -0.009 0.000 1.180 42 G CA -0.308 44.813 45.100 0.035 0.000 0.767 42 G HN 1.367 nan 8.290 nan 0.000 0.646 43 V N 1.573 121.442 119.914 -0.076 0.000 2.332 43 V HA -0.210 3.913 4.120 0.004 0.000 0.248 43 V C 2.434 178.312 176.094 -0.360 0.000 1.055 43 V CA 2.924 65.072 62.300 -0.253 0.000 1.038 43 V CB -0.883 30.667 31.823 -0.454 0.000 0.651 43 V HN 0.713 nan 8.190 nan 0.000 0.450 44 Y N 0.144 120.386 120.300 -0.096 0.000 2.153 44 Y HA -0.140 4.412 4.550 0.003 0.000 0.289 44 Y C 2.566 178.433 175.900 -0.054 0.000 1.127 44 Y CA 1.605 59.647 58.100 -0.098 0.000 1.131 44 Y CB -0.580 37.826 38.460 -0.090 0.000 0.995 44 Y HN 0.232 nan 8.280 nan 0.000 0.505 45 E N 0.220 120.484 120.200 0.106 0.000 2.077 45 E HA -0.150 4.203 4.350 0.004 0.000 0.193 45 E C 2.217 178.820 176.600 0.006 0.000 0.989 45 E CA 1.738 58.167 56.400 0.049 0.000 0.800 45 E CB -0.305 29.420 29.700 0.042 0.000 0.746 45 E HN 0.258 nan 8.360 nan 0.000 0.452 46 S N 0.106 115.799 115.700 -0.013 0.000 2.359 46 S HA -0.195 4.277 4.470 0.004 0.000 0.224 46 S C 2.040 176.601 174.600 -0.065 0.000 1.035 46 S CA 1.184 59.364 58.200 -0.033 0.000 1.018 46 S CB -0.583 62.597 63.200 -0.033 0.000 0.876 46 S HN 0.518 nan 8.310 nan 0.000 0.448 47 A N 1.540 124.316 122.820 -0.073 0.000 1.933 47 A HA -0.142 4.180 4.320 0.004 0.000 0.218 47 A C 2.035 179.549 177.584 -0.116 0.000 1.175 47 A CA 1.800 53.775 52.037 -0.103 0.000 0.628 47 A CB -0.514 18.458 19.000 -0.048 0.000 0.814 47 A HN 0.472 nan 8.150 nan 0.000 0.444 48 K N -0.273 120.096 120.400 -0.053 0.000 2.002 48 K HA -0.113 4.210 4.320 0.004 0.000 0.209 48 K C 1.825 178.386 176.600 -0.065 0.000 1.048 48 K CA 1.731 57.992 56.287 -0.044 0.000 0.930 48 K CB -0.311 32.187 32.500 -0.003 0.000 0.714 48 K HN 0.224 nan 8.250 nan 0.000 0.438 49 V N 1.826 121.709 119.914 -0.053 0.000 2.392 49 V HA -0.257 3.866 4.120 0.004 0.000 0.249 49 V C 2.296 178.347 176.094 -0.073 0.000 1.059 49 V CA 1.581 63.856 62.300 -0.042 0.000 1.051 49 V CB -0.348 31.464 31.823 -0.018 0.000 0.658 49 V HN 0.333 nan 8.190 nan 0.000 0.455 50 L N 0.177 121.308 121.223 -0.154 0.000 2.093 50 L HA -0.173 4.170 4.340 0.004 0.000 0.208 50 L C 2.516 179.122 176.870 -0.439 0.000 1.085 50 L CA 1.879 56.542 54.840 -0.295 0.000 0.755 50 L CB -0.751 40.992 42.059 -0.527 0.000 0.904 50 L HN 0.488 nan 8.230 nan 0.000 0.435 51 N N 0.213 118.683 118.700 -0.383 0.000 2.084 51 N HA -0.160 4.583 4.740 0.004 0.000 0.190 51 N C 1.776 177.238 175.510 -0.079 0.000 1.030 51 N CA 1.640 54.540 53.050 -0.250 0.000 0.849 51 N CB 0.194 38.583 38.487 -0.164 0.000 1.012 51 N HN 0.092 nan 8.380 nan 0.000 0.423 52 V N 0.890 120.771 119.914 -0.055 0.000 2.302 52 V HA -0.149 3.974 4.120 0.004 0.000 0.243 52 V C -0.120 175.984 176.094 0.017 0.000 1.036 52 V CA 1.984 64.278 62.300 -0.010 0.000 1.020 52 V CB -0.464 31.353 31.823 -0.010 0.000 0.657 52 V HN 0.558 nan 8.190 nan 0.000 0.453 53 D N -1.579 118.834 120.400 0.021 0.000 2.621 53 D HA 0.200 4.843 4.640 0.004 0.000 0.274 53 D C -2.040 174.303 176.300 0.072 0.000 1.215 53 D CA -1.529 52.498 54.000 0.045 0.000 0.810 53 D CB 0.752 41.571 40.800 0.032 0.000 1.248 53 D HN 0.188 nan 8.370 nan 0.000 0.517 54 P HA -0.108 nan 4.420 nan 0.000 0.219 54 P C 0.474 177.849 177.300 0.125 0.000 1.150 54 P CA 0.825 64.044 63.100 0.199 0.000 0.814 54 P CB 0.439 32.380 31.700 0.401 0.000 0.787 55 D N -0.559 119.893 120.400 0.088 0.000 2.221 55 D HA -0.147 4.495 4.640 0.004 0.000 0.204 55 D C 1.754 178.085 176.300 0.051 0.000 0.982 55 D CA 0.932 54.966 54.000 0.057 0.000 0.857 55 D CB -0.799 40.027 40.800 0.043 0.000 0.934 55 D HN 0.162 nan 8.370 nan 0.000 0.475 56 N N 0.098 118.830 118.700 0.053 0.000 2.412 56 N HA -0.012 4.731 4.740 0.004 0.000 0.184 56 N C -0.574 174.969 175.510 0.055 0.000 1.101 56 N CA 0.041 53.118 53.050 0.047 0.000 0.881 56 N CB 0.744 39.254 38.487 0.038 0.000 0.969 56 N HN -0.020 nan 8.380 nan 0.000 0.459 57 V N 1.277 121.232 119.914 0.069 0.000 2.461 57 V HA 0.136 4.258 4.120 0.004 0.000 0.275 57 V C 0.995 177.142 176.094 0.088 0.000 1.047 57 V CA 0.142 62.490 62.300 0.079 0.000 0.955 57 V CB 1.514 33.390 31.823 0.088 0.000 0.988 57 V HN 0.128 nan 8.190 nan 0.000 0.471 58 T N 3.297 117.918 114.554 0.112 0.000 2.971 58 T HA 0.324 4.677 4.350 0.004 0.000 0.252 58 T C -0.254 174.596 174.700 0.250 0.000 1.022 58 T CA 0.281 62.467 62.100 0.143 0.000 0.980 58 T CB 0.142 69.084 68.868 0.123 0.000 1.044 58 T HN 0.349 nan 8.240 nan 0.000 0.501 59 F N 1.043 121.007 119.950 0.023 0.000 2.628 59 F HA 0.581 5.110 4.527 0.003 0.000 0.309 59 F C -1.556 174.253 175.800 0.014 0.000 1.108 59 F CA -1.728 56.284 58.000 0.020 0.000 0.971 59 F CB 1.552 40.560 39.000 0.014 0.000 1.279 59 F HN 0.004 nan 8.300 nan 0.000 0.441 60 C N 5.574 124.655 119.300 -0.365 0.000 2.547 60 C HA 0.914 5.376 4.460 0.004 0.000 0.313 60 C C -1.563 173.253 174.990 -0.289 0.000 1.191 60 C CA -0.444 58.449 59.018 -0.209 0.000 1.474 60 C CB 0.744 28.386 27.740 -0.163 0.000 2.081 60 C HN 0.597 nan 8.230 nan 0.000 0.476 61 V N 7.196 127.055 119.914 -0.091 0.000 2.384 61 V HA 0.444 4.566 4.120 0.004 0.000 0.287 61 V C -0.171 175.840 176.094 -0.139 0.000 1.020 61 V CA -0.295 61.970 62.300 -0.060 0.000 0.850 61 V CB 1.336 33.199 31.823 0.066 0.000 0.987 61 V HN 0.783 nan 8.190 nan 0.000 0.436 62 L N 4.380 125.464 121.223 -0.233 0.000 2.295 62 L HA 0.858 5.200 4.340 0.004 0.000 0.285 62 L C 0.260 177.019 176.870 -0.185 0.000 1.035 62 L CA -0.417 54.161 54.840 -0.435 0.000 0.806 62 L CB 1.677 43.214 42.059 -0.871 0.000 1.214 62 L HN 0.723 nan 8.230 nan 0.000 0.426 63 A N 3.139 125.966 122.820 0.012 0.000 2.335 63 A HA 0.900 5.223 4.320 0.004 0.000 0.304 63 A C -0.739 177.121 177.584 0.460 0.000 1.118 63 A CA -0.396 51.759 52.037 0.197 0.000 0.757 63 A CB 1.533 20.612 19.000 0.131 0.000 1.188 63 A HN 0.762 nan 8.150 nan 0.000 0.460 64 A N 3.038 126.069 122.820 0.351 0.000 2.459 64 A HA 0.694 5.016 4.320 0.004 0.000 0.296 64 A C -0.780 176.920 177.584 0.192 0.000 1.039 64 A CA -0.511 51.724 52.037 0.329 0.000 0.698 64 A CB 0.997 20.210 19.000 0.356 0.000 1.261 64 A HN 0.970 nan 8.150 nan 0.000 0.405 65 D N 0.756 121.251 120.400 0.157 0.000 2.478 65 D HA 0.251 4.893 4.640 0.004 0.000 0.269 65 D C 0.868 177.213 176.300 0.075 0.000 1.232 65 D CA -0.140 53.922 54.000 0.103 0.000 1.059 65 D CB 0.445 41.299 40.800 0.089 0.000 1.104 65 D HN 0.555 nan 8.370 nan 0.000 0.566 66 E N -0.714 119.520 120.200 0.057 0.000 2.051 66 E HA -0.278 4.074 4.350 0.004 0.000 0.192 66 E C 1.726 178.344 176.600 0.029 0.000 0.991 66 E CA 1.413 57.838 56.400 0.042 0.000 0.799 66 E CB -0.012 29.709 29.700 0.035 0.000 0.748 66 E HN 0.648 nan 8.360 nan 0.000 0.449 67 E N 0.612 120.829 120.200 0.029 0.000 2.058 67 E HA -0.264 4.088 4.350 0.004 0.000 0.194 67 E C 1.595 178.194 176.600 -0.001 0.000 0.997 67 E CA 1.809 58.219 56.400 0.016 0.000 0.801 67 E CB -0.194 29.519 29.700 0.022 0.000 0.746 67 E HN 0.217 nan 8.360 nan 0.000 0.450 68 D N 0.707 121.108 120.400 0.002 0.000 2.280 68 D HA -0.195 4.448 4.640 0.004 0.000 0.206 68 D C 1.635 177.882 176.300 -0.089 0.000 0.988 68 D CA 0.967 54.930 54.000 -0.061 0.000 0.886 68 D CB -0.164 40.604 40.800 -0.054 0.000 0.914 68 D HN 0.384 nan 8.370 nan 0.000 0.473 69 E N -0.130 120.050 120.200 -0.035 0.000 2.209 69 E HA -0.112 4.240 4.350 0.004 0.000 0.196 69 E C 1.978 178.553 176.600 -0.042 0.000 0.993 69 E CA 0.921 57.304 56.400 -0.028 0.000 0.819 69 E CB -0.260 29.443 29.700 0.005 0.000 0.745 69 E HN 0.336 nan 8.360 nan 0.000 0.477 70 G N 0.731 109.506 108.800 -0.040 0.000 3.042 70 G HA2 -0.095 3.868 3.960 0.004 0.000 0.212 70 G HA3 -0.095 3.868 3.960 0.004 0.000 0.212 70 G C 0.254 175.122 174.900 -0.054 0.000 1.166 70 G CA -0.285 44.793 45.100 -0.038 0.000 0.767 70 G HN -0.017 nan 8.290 nan 0.000 0.546 71 D N 1.583 121.930 120.400 -0.087 0.000 2.494 71 D HA 0.127 4.770 4.640 0.004 0.000 0.217 71 D C 1.670 177.895 176.300 -0.126 0.000 1.153 71 D CA -0.641 53.294 54.000 -0.108 0.000 0.954 71 D CB 0.100 40.808 40.800 -0.154 0.000 1.034 71 D HN -0.058 nan 8.370 nan 0.000 0.518 72 I N 2.438 122.957 120.570 -0.084 0.000 2.163 72 I HA -0.258 3.914 4.170 0.004 0.000 0.243 72 I C 2.328 178.387 176.117 -0.097 0.000 1.085 72 I CA 0.912 62.164 61.300 -0.080 0.000 1.347 72 I CB -1.485 36.483 38.000 -0.052 0.000 1.044 72 I HN 0.373 nan 8.210 nan 0.000 0.408 73 A N 0.885 123.660 122.820 -0.074 0.000 1.908 73 A HA -0.229 4.093 4.320 0.004 0.000 0.218 73 A C 2.363 179.913 177.584 -0.057 0.000 1.181 73 A CA 1.699 53.701 52.037 -0.057 0.000 0.627 73 A CB -0.944 18.069 19.000 0.022 0.000 0.818 73 A HN 0.396 nan 8.150 nan 0.000 0.445 74 L N -0.496 120.643 121.223 -0.140 0.000 2.017 74 L HA -0.199 4.143 4.340 0.004 0.000 0.208 74 L C 2.477 179.056 176.870 -0.485 0.000 1.073 74 L CA 2.258 56.895 54.840 -0.339 0.000 0.745 74 L CB -0.617 41.114 42.059 -0.547 0.000 0.894 74 L HN 0.379 nan 8.230 nan 0.000 0.432 75 Q N -0.371 119.203 119.800 -0.377 0.000 2.124 75 Q HA -0.149 4.193 4.340 0.004 0.000 0.202 75 Q C 2.280 178.241 176.000 -0.065 0.000 0.977 75 Q CA 1.460 57.120 55.803 -0.238 0.000 0.850 75 Q CB -0.355 28.305 28.738 -0.130 0.000 0.901 75 Q HN 0.525 nan 8.270 nan 0.000 0.429 76 I N 0.478 120.990 120.570 -0.095 0.000 2.226 76 I HA -0.251 3.921 4.170 0.004 0.000 0.245 76 I C 2.274 178.351 176.117 -0.066 0.000 1.100 76 I CA 1.344 62.592 61.300 -0.087 0.000 1.374 76 I CB -1.306 36.605 38.000 -0.149 0.000 1.057 76 I HN 0.284 nan 8.210 nan 0.000 0.413 77 H N 0.147 119.201 119.070 -0.027 0.000 2.352 77 H HA -0.180 4.378 4.556 0.004 0.000 0.299 77 H C 2.286 177.715 175.328 0.169 0.000 1.097 77 H CA 1.515 57.569 56.048 0.010 0.000 1.311 77 H CB -0.351 29.355 29.762 -0.094 0.000 1.377 77 H HN 0.164 nan 8.280 nan 0.000 0.504 78 F N 1.184 121.163 119.950 0.048 0.000 2.095 78 F HA -0.197 4.332 4.527 0.004 0.000 0.298 78 F C 2.780 178.590 175.800 0.018 0.000 1.104 78 F CA 1.282 59.293 58.000 0.019 0.000 1.232 78 F CB -1.192 37.810 39.000 0.004 0.000 0.987 78 F HN 0.086 nan 8.300 nan 0.000 0.475 79 T N 0.902 115.585 114.554 0.215 0.000 2.720 79 T HA -0.188 4.165 4.350 0.004 0.000 0.268 79 T C 2.340 177.094 174.700 0.089 0.000 1.037 79 T CA 1.323 63.491 62.100 0.115 0.000 1.144 79 T CB -0.558 68.351 68.868 0.070 0.000 0.864 79 T HN 0.152 nan 8.240 nan 0.000 0.444 80 L N 0.009 121.284 121.223 0.088 0.000 2.056 80 L HA -0.016 4.326 4.340 0.004 0.000 0.207 80 L C 2.472 179.412 176.870 0.115 0.000 1.078 80 L CA 1.165 56.056 54.840 0.085 0.000 0.749 80 L CB -0.541 41.555 42.059 0.062 0.000 0.901 80 L HN 0.260 nan 8.230 nan 0.000 0.433 81 I N -0.438 120.195 120.570 0.106 0.000 2.179 81 I HA -0.346 3.827 4.170 0.004 0.000 0.242 81 I C 2.775 178.948 176.117 0.093 0.000 1.088 81 I CA 1.421 62.771 61.300 0.083 0.000 1.357 81 I CB -0.262 37.759 38.000 0.035 0.000 1.051 81 I HN 0.381 nan 8.210 nan 0.000 0.409 82 Q N 0.990 120.820 119.800 0.050 0.000 2.020 82 Q HA -0.250 4.093 4.340 0.004 0.000 0.202 82 Q C 2.333 178.356 176.000 0.038 0.000 0.982 82 Q CA 2.117 57.932 55.803 0.019 0.000 0.838 82 Q CB -0.158 28.587 28.738 0.011 0.000 0.899 82 Q HN 0.537 nan 8.270 nan 0.000 0.423 83 A N 0.203 123.057 122.820 0.057 0.000 1.908 83 A HA -0.205 4.118 4.320 0.004 0.000 0.218 83 A C 1.871 179.477 177.584 0.037 0.000 1.181 83 A CA 1.396 53.453 52.037 0.033 0.000 0.627 83 A CB -1.009 18.015 19.000 0.041 0.000 0.818 83 A HN 0.624 nan 8.150 nan 0.000 0.445 84 F N 0.318 120.252 119.950 -0.026 0.000 2.102 84 F HA -0.237 4.291 4.527 0.003 0.000 0.298 84 F C 2.549 178.327 175.800 -0.038 0.000 1.105 84 F CA 1.754 59.738 58.000 -0.026 0.000 1.239 84 F CB -0.591 38.400 39.000 -0.014 0.000 0.991 84 F HN 0.312 nan 8.300 nan 0.000 0.474 85 C N -0.135 119.239 119.300 0.123 0.000 2.398 85 C HA -0.256 4.206 4.460 0.004 0.000 0.276 85 C C 3.086 178.011 174.990 -0.107 0.000 1.222 85 C CA 1.240 60.263 59.018 0.009 0.000 1.746 85 C CB -1.680 26.067 27.740 0.011 0.000 2.039 85 C HN 0.720 nan 8.230 nan 0.000 0.470 86 C N 0.333 119.575 119.300 -0.097 0.000 2.432 86 C HA -0.125 4.337 4.460 0.004 0.000 0.277 86 C C 2.469 177.354 174.990 -0.175 0.000 1.249 86 C CA 1.068 60.013 59.018 -0.122 0.000 1.725 86 C CB -1.537 26.139 27.740 -0.107 0.000 2.028 86 C HN 0.633 nan 8.230 nan 0.000 0.477 87 E N 0.628 120.698 120.200 -0.216 0.000 2.265 87 E HA -0.123 4.230 4.350 0.004 0.000 0.196 87 E C 1.181 177.600 176.600 -0.301 0.000 0.996 87 E CA 0.821 57.068 56.400 -0.254 0.000 0.832 87 E CB -0.114 29.419 29.700 -0.278 0.000 0.756 87 E HN 0.661 nan 8.360 nan 0.000 0.491 88 N N 0.613 119.094 118.700 -0.364 0.000 2.235 88 N HA -0.011 4.731 4.740 0.004 0.000 0.231 88 N C -0.881 174.525 175.510 -0.174 0.000 1.177 88 N CA 0.147 53.000 53.050 -0.328 0.000 0.874 88 N CB 0.919 39.077 38.487 -0.549 0.000 1.097 88 N HN -0.025 nan 8.380 nan 0.000 0.518 89 D N 1.001 121.316 120.400 -0.142 0.000 2.772 89 D HA -0.176 4.466 4.640 0.004 0.000 0.233 89 D C -0.175 176.095 176.300 -0.050 0.000 1.143 89 D CA 0.768 54.718 54.000 -0.084 0.000 0.700 89 D CB -1.514 39.247 40.800 -0.065 0.000 1.076 89 D HN 0.447 nan 8.370 nan 0.000 0.430 90 I N 1.109 121.644 120.570 -0.058 0.000 2.304 90 I HA 0.058 4.230 4.170 0.004 0.000 0.291 90 I C 0.722 176.798 176.117 -0.069 0.000 1.018 90 I CA -0.638 60.644 61.300 -0.030 0.000 1.260 90 I CB 0.862 38.861 38.000 -0.000 0.000 1.390 90 I HN -0.224 nan 8.210 nan 0.000 0.475 91 D N 7.254 127.621 120.400 -0.055 0.000 2.533 91 D HA 0.174 4.817 4.640 0.004 0.000 0.236 91 D C -0.283 175.733 176.300 -0.474 0.000 1.137 91 D CA 0.838 54.751 54.000 -0.145 0.000 0.867 91 D CB 1.313 42.150 40.800 0.061 0.000 1.170 91 D HN 0.385 nan 8.370 nan 0.000 0.474 92 I N 1.485 121.810 120.570 -0.409 0.000 2.722 92 I HA 0.418 4.591 4.170 0.004 0.000 0.295 92 I C -1.038 174.898 176.117 -0.301 0.000 1.161 92 I CA -0.716 60.313 61.300 -0.453 0.000 1.032 92 I CB 1.829 39.688 38.000 -0.234 0.000 1.244 92 I HN 0.187 nan 8.210 nan 0.000 0.421 93 V N 3.475 123.219 119.914 -0.284 0.000 3.160 93 V HA 0.693 4.816 4.120 0.004 0.000 0.310 93 V C -0.920 175.143 176.094 -0.052 0.000 1.181 93 V CA -0.925 61.342 62.300 -0.055 0.000 1.047 93 V CB 2.055 33.947 31.823 0.114 0.000 1.068 93 V HN 0.806 nan 8.190 nan 0.000 0.441 94 R N 0.531 121.039 120.500 0.014 0.000 2.589 94 R HA 0.849 5.192 4.340 0.004 0.000 0.293 94 R C -1.551 174.780 176.300 0.052 0.000 0.963 94 R CA -0.675 55.432 56.100 0.012 0.000 0.905 94 R CB 2.183 32.505 30.300 0.037 0.000 1.144 94 R HN 0.674 nan 8.270 nan 0.000 0.459 95 V N 1.696 121.641 119.914 0.051 0.000 2.487 95 V HA 0.317 4.440 4.120 0.004 0.000 0.298 95 V C 0.730 176.874 176.094 0.084 0.000 1.028 95 V CA -0.332 62.007 62.300 0.065 0.000 0.860 95 V CB 1.814 33.672 31.823 0.058 0.000 0.991 95 V HN 1.088 nan 8.190 nan 0.000 0.427 96 G N 1.870 110.718 108.800 0.079 0.000 2.796 96 G HA2 -0.009 3.953 3.960 0.004 0.000 0.210 96 G HA3 -0.009 3.953 3.960 0.004 0.000 0.210 96 G C 0.407 175.352 174.900 0.075 0.000 1.146 96 G CA 0.083 45.234 45.100 0.085 0.000 0.779 96 G HN 0.623 nan 8.290 nan 0.000 0.535 97 D N 1.246 121.683 120.400 0.061 0.000 2.563 97 D HA 0.275 4.917 4.640 0.004 0.000 0.222 97 D C 1.628 177.956 176.300 0.048 0.000 1.145 97 D CA -0.306 53.724 54.000 0.050 0.000 1.001 97 D CB 0.999 41.823 40.800 0.041 0.000 1.049 97 D HN -0.028 nan 8.370 nan 0.000 0.515 98 V N 2.773 122.720 119.914 0.054 0.000 2.515 98 V HA -0.227 3.896 4.120 0.004 0.000 0.250 98 V C 2.464 178.567 176.094 0.015 0.000 1.058 98 V CA 1.354 63.677 62.300 0.039 0.000 1.064 98 V CB -0.397 31.456 31.823 0.051 0.000 0.675 98 V HN 0.471 nan 8.190 nan 0.000 0.461 99 Q N -0.039 119.774 119.800 0.021 0.000 2.030 99 Q HA -0.289 4.054 4.340 0.004 0.000 0.204 99 Q C 2.527 178.537 176.000 0.016 0.000 0.986 99 Q CA 2.191 58.003 55.803 0.015 0.000 0.843 99 Q CB -0.263 28.486 28.738 0.019 0.000 0.904 99 Q HN 0.412 nan 8.270 nan 0.000 0.420 100 R N 0.637 121.152 120.500 0.025 0.000 2.115 100 R HA -0.124 4.218 4.340 0.004 0.000 0.230 100 R C 1.930 178.248 176.300 0.031 0.000 1.111 100 R CA 0.922 57.041 56.100 0.032 0.000 0.976 100 R CB -0.631 29.692 30.300 0.038 0.000 0.870 100 R HN 0.256 nan 8.270 nan 0.000 0.445 101 L N 0.111 121.348 121.223 0.023 0.000 2.017 101 L HA 0.048 4.391 4.340 0.004 0.000 0.208 101 L C 2.091 178.957 176.870 -0.007 0.000 1.073 101 L CA 2.243 57.090 54.840 0.011 0.000 0.745 101 L CB -1.012 41.055 42.059 0.014 0.000 0.894 101 L HN 0.238 nan 8.230 nan 0.000 0.432 102 A N -0.473 122.341 122.820 -0.010 0.000 1.902 102 A HA -0.114 4.208 4.320 0.004 0.000 0.217 102 A C 2.436 180.013 177.584 -0.012 0.000 1.181 102 A CA 1.781 53.807 52.037 -0.018 0.000 0.623 102 A CB -1.214 17.772 19.000 -0.023 0.000 0.818 102 A HN 0.574 nan 8.150 nan 0.000 0.443 103 A N -0.360 122.460 122.820 0.001 0.000 2.019 103 A HA -0.058 4.264 4.320 0.004 0.000 0.219 103 A C 2.080 179.668 177.584 0.006 0.000 1.164 103 A CA 1.484 53.526 52.037 0.008 0.000 0.644 103 A CB -0.545 18.467 19.000 0.021 0.000 0.805 103 A HN 0.526 nan 8.150 nan 0.000 0.449 104 I N -0.068 120.499 120.570 -0.006 0.000 2.193 104 I HA -0.178 3.994 4.170 0.004 0.000 0.240 104 I C 2.365 178.433 176.117 -0.083 0.000 1.084 104 I CA 1.552 62.816 61.300 -0.060 0.000 1.365 104 I CB -0.200 37.730 38.000 -0.116 0.000 1.064 104 I HN 0.292 nan 8.210 nan 0.000 0.410 105 V N -1.047 118.829 119.914 -0.062 0.000 3.041 105 V HA 0.190 4.313 4.120 0.004 0.000 0.260 105 V C 1.331 177.403 176.094 -0.037 0.000 1.105 105 V CA 0.504 62.771 62.300 -0.056 0.000 1.125 105 V CB -1.865 29.932 31.823 -0.044 0.000 0.730 105 V HN 0.279 nan 8.190 nan 0.000 0.479 117 L N 1.008 122.078 121.223 -0.255 0.000 3.938 117 L HA -0.160 4.183 4.340 0.004 0.000 0.405 117 L C 0.571 177.383 176.870 -0.097 0.000 1.202 117 L CA 0.459 55.219 54.840 -0.134 0.000 0.920 117 L CB -1.537 40.463 42.059 -0.099 0.000 2.054 117 L HN 0.562 nan 8.230 nan 0.000 0.815 118 H N -2.374 116.759 119.070 0.106 0.000 2.495 118 H HA 0.224 4.782 4.556 0.004 0.000 0.287 118 H C 0.985 176.419 175.328 0.176 0.000 1.033 118 H CA 1.225 57.407 56.048 0.223 0.000 1.307 118 H CB 0.271 30.201 29.762 0.280 0.000 1.401 118 H HN 0.491 nan 8.280 nan 0.000 0.555 119 C N 0.774 120.171 119.300 0.161 0.000 2.686 119 C HA 0.596 5.058 4.460 0.004 0.000 0.318 119 C C -0.883 174.115 174.990 0.014 0.000 1.160 119 C CA -0.714 58.322 59.018 0.029 0.000 1.396 119 C CB 0.168 27.914 27.740 0.010 0.000 1.924 119 C HN 0.205 nan 8.230 nan 0.000 0.471 120 I N 5.941 126.510 120.570 -0.002 0.000 2.499 120 I HA 0.442 4.614 4.170 0.004 0.000 0.288 120 I C -0.724 175.410 176.117 0.028 0.000 1.048 120 I CA -0.429 60.882 61.300 0.018 0.000 1.062 120 I CB 1.698 39.718 38.000 0.032 0.000 1.238 120 I HN 0.465 nan 8.210 nan 0.000 0.426 121 L N 6.562 127.804 121.223 0.032 0.000 2.325 121 L HA 0.612 4.955 4.340 0.004 0.000 0.278 121 L C -0.622 176.292 176.870 0.073 0.000 1.023 121 L CA -0.738 54.132 54.840 0.049 0.000 0.811 121 L CB 1.964 44.042 42.059 0.031 0.000 1.249 121 L HN 0.433 nan 8.230 nan 0.000 0.431 122 I N 1.414 122.053 120.570 0.115 0.000 2.389 122 I HA 0.306 4.479 4.170 0.004 0.000 0.288 122 I C -0.143 176.028 176.117 0.090 0.000 0.999 122 I CA -0.005 61.355 61.300 0.100 0.000 1.129 122 I CB 1.919 39.995 38.000 0.126 0.000 1.288 122 I HN 0.561 nan 8.210 nan 0.000 0.444 123 S N 4.010 119.744 115.700 0.057 0.000 2.690 123 S HA 0.414 4.886 4.470 0.004 0.000 0.291 123 S C -0.307 174.316 174.600 0.038 0.000 1.138 123 S CA -0.869 57.361 58.200 0.050 0.000 1.013 123 S CB 1.145 64.368 63.200 0.038 0.000 1.053 123 S HN 0.549 nan 8.310 nan 0.000 0.539 124 N N 2.465 121.187 118.700 0.037 0.000 2.513 124 N HA 0.248 4.991 4.740 0.004 0.000 0.268 124 N C -2.215 173.306 175.510 0.018 0.000 1.180 124 N CA -0.891 52.174 53.050 0.026 0.000 0.948 124 N CB 0.184 38.687 38.487 0.026 0.000 1.083 124 N HN 0.397 nan 8.380 nan 0.000 0.455 132 D N 6.429 126.822 120.400 -0.012 0.000 2.464 132 D HA 0.257 4.900 4.640 0.004 0.000 0.243 132 D C -1.896 174.387 176.300 -0.027 0.000 1.104 132 D CA -1.935 52.051 54.000 -0.023 0.000 0.883 132 D CB 1.693 42.472 40.800 -0.034 0.000 1.050 132 D HN 0.138 nan 8.370 nan 0.000 0.524 133 P HA -0.129 nan 4.420 nan 0.000 0.216 133 P C 1.128 178.407 177.300 -0.035 0.000 1.150 133 P CA 0.958 64.045 63.100 -0.021 0.000 0.837 133 P CB 0.339 32.029 31.700 -0.016 0.000 0.786 134 A N -0.677 122.111 122.820 -0.053 0.000 1.902 134 A HA -0.172 4.151 4.320 0.004 0.000 0.217 134 A C 2.131 179.639 177.584 -0.127 0.000 1.181 134 A CA 1.428 53.415 52.037 -0.084 0.000 0.623 134 A CB -1.622 17.323 19.000 -0.093 0.000 0.818 134 A HN 0.160 nan 8.150 nan 0.000 0.443 135 L N 0.186 121.333 121.223 -0.127 0.000 2.046 135 L HA -0.139 4.203 4.340 0.004 0.000 0.208 135 L C 2.149 178.978 176.870 -0.069 0.000 1.077 135 L CA 2.342 57.091 54.840 -0.152 0.000 0.747 135 L CB -0.727 41.271 42.059 -0.101 0.000 0.896 135 L HN 0.524 nan 8.230 nan 0.000 0.432 136 E N -0.543 119.639 120.200 -0.030 0.000 2.085 136 E HA -0.305 4.048 4.350 0.004 0.000 0.194 136 E C 2.160 178.772 176.600 0.021 0.000 0.994 136 E CA 1.572 57.976 56.400 0.006 0.000 0.801 136 E CB -0.130 29.574 29.700 0.007 0.000 0.743 136 E HN 0.454 nan 8.360 nan 0.000 0.453 137 K N 0.726 121.127 120.400 0.003 0.000 2.097 137 K HA -0.100 4.223 4.320 0.004 0.000 0.205 137 K C 2.083 178.727 176.600 0.072 0.000 1.050 137 K CA 0.682 56.987 56.287 0.031 0.000 0.938 137 K CB 0.058 32.559 32.500 0.002 0.000 0.718 137 K HN 0.059 nan 8.250 nan 0.000 0.442 138 L N 0.125 121.352 121.223 0.007 0.000 2.109 138 L HA -0.125 4.218 4.340 0.004 0.000 0.207 138 L C 2.541 179.562 176.870 0.252 0.000 1.086 138 L CA 0.873 55.754 54.840 0.068 0.000 0.760 138 L CB -0.357 41.549 42.059 -0.256 0.000 0.910 138 L HN 0.219 nan 8.230 nan 0.000 0.437 139 S N 0.071 115.873 115.700 0.169 0.000 2.368 139 S HA -0.189 4.284 4.470 0.004 0.000 0.225 139 S C 1.982 176.679 174.600 0.161 0.000 1.030 139 S CA 1.259 59.574 58.200 0.190 0.000 0.999 139 S CB -0.166 63.106 63.200 0.121 0.000 0.844 139 S HN 0.310 nan 8.310 nan 0.000 0.459 140 L N -0.037 121.269 121.223 0.139 0.000 2.017 140 L HA -0.047 4.296 4.340 0.004 0.000 0.208 140 L C 2.161 179.118 176.870 0.145 0.000 1.073 140 L CA 1.704 56.614 54.840 0.117 0.000 0.745 140 L CB -0.461 41.657 42.059 0.099 0.000 0.894 140 L HN 0.434 nan 8.230 nan 0.000 0.432 141 F N 0.027 120.014 119.950 0.062 0.000 2.065 141 F HA -0.367 4.162 4.527 0.004 0.000 0.298 141 F C 2.502 178.335 175.800 0.055 0.000 1.112 141 F CA 2.091 60.133 58.000 0.069 0.000 1.212 141 F CB -0.668 38.382 39.000 0.083 0.000 0.975 141 F HN 0.159 nan 8.300 nan 0.000 0.476 142 C N 0.517 119.928 119.300 0.186 0.000 2.429 142 C HA -0.192 4.270 4.460 0.004 0.000 0.277 142 C C 2.753 177.700 174.990 -0.072 0.000 1.262 142 C CA 1.343 60.382 59.018 0.035 0.000 1.733 142 C CB -1.334 26.505 27.740 0.164 0.000 2.010 142 C HN 0.670 nan 8.230 nan 0.000 0.483 143 E N 1.220 121.414 120.200 -0.010 0.000 2.070 143 E HA -0.278 4.075 4.350 0.004 0.000 0.197 143 E C 1.890 178.431 176.600 -0.098 0.000 1.004 143 E CA 1.665 58.049 56.400 -0.027 0.000 0.805 143 E CB -0.224 29.486 29.700 0.017 0.000 0.744 143 E HN 0.667 nan 8.360 nan 0.000 0.451 144 E N 0.076 120.205 120.200 -0.118 0.000 2.077 144 E HA -0.143 4.209 4.350 0.004 0.000 0.193 144 E C 2.308 178.686 176.600 -0.371 0.000 0.989 144 E CA 1.374 57.694 56.400 -0.132 0.000 0.800 144 E CB 0.001 29.666 29.700 -0.059 0.000 0.746 144 E HN 0.175 nan 8.360 nan 0.000 0.452 145 S N 0.637 115.976 115.700 -0.602 0.000 2.359 145 S HA -0.175 4.297 4.470 0.004 0.000 0.224 145 S C 1.812 175.783 174.600 -1.047 0.000 1.035 145 S CA 1.063 58.615 58.200 -1.081 0.000 1.018 145 S CB -0.214 62.533 63.200 -0.756 0.000 0.876 145 S HN 0.225 nan 8.310 nan 0.000 0.448 146 R N 1.306 121.501 120.500 -0.509 0.000 2.127 146 R HA -0.092 4.251 4.340 0.004 0.000 0.238 146 R C 2.702 178.825 176.300 -0.296 0.000 1.134 146 R CA 1.523 57.458 56.100 -0.274 0.000 0.975 146 R CB -0.583 29.760 30.300 0.073 0.000 0.865 146 R HN 0.578 nan 8.270 nan 0.000 0.447 147 S N 0.932 116.468 115.700 -0.273 0.000 2.442 147 S HA -0.138 4.335 4.470 0.004 0.000 0.236 147 S C 1.279 175.825 174.600 -0.091 0.000 1.007 147 S CA 0.856 58.986 58.200 -0.116 0.000 0.965 147 S CB -0.295 62.891 63.200 -0.024 0.000 0.773 147 S HN 0.481 nan 8.310 nan 0.000 0.504 148 F N 0.568 120.400 119.950 -0.196 0.000 2.772 148 F HA 0.588 5.118 4.527 0.005 0.000 0.302 148 F C 0.069 175.647 175.800 -0.369 0.000 1.136 148 F CA -1.210 56.660 58.000 -0.217 0.000 1.322 148 F CB -1.464 37.435 39.000 -0.168 0.000 0.967 148 F HN 0.098 nan 8.300 nan 0.000 0.513 149 N N 0.191 118.450 118.700 -0.734 0.000 2.818 149 N HA -0.240 4.502 4.740 0.004 0.000 0.250 149 N C -0.919 173.623 175.510 -1.614 0.000 1.108 149 N CA 0.941 53.194 53.050 -1.328 0.000 0.745 149 N CB -1.146 37.005 38.487 -0.561 0.000 1.104 149 N HN 0.510 nan 8.380 nan 0.000 0.557 150 D N -0.258 119.389 120.400 -1.256 0.000 2.493 150 D HA 0.200 4.843 4.640 0.004 0.000 0.235 150 D C 0.517 176.426 176.300 -0.651 0.000 1.117 150 D CA -0.607 52.892 54.000 -0.835 0.000 0.930 150 D CB -0.053 40.391 40.800 -0.592 0.000 1.010 150 D HN 0.309 nan 8.370 nan 0.000 0.514 151 W N 2.180 123.389 121.300 -0.152 0.000 2.402 151 W HA 0.032 4.695 4.660 0.005 0.000 0.286 151 W C 0.775 177.226 176.519 -0.114 0.000 1.221 151 W CA -0.119 57.147 57.345 -0.133 0.000 1.257 151 W CB 0.321 29.725 29.460 -0.093 0.000 1.120 151 W HN 0.142 nan 8.180 nan 0.000 0.551 152 V N 2.643 122.597 119.914 0.066 0.000 2.465 152 V HA 0.222 4.345 4.120 0.004 0.000 0.263 152 V C -2.015 174.089 176.094 0.016 0.000 0.981 152 V CA -1.783 60.536 62.300 0.032 0.000 0.838 152 V CB 0.550 32.396 31.823 0.038 0.000 1.068 152 V HN -0.275 nan 8.190 nan 0.000 0.458 153 P HA 0.309 nan 4.420 nan 0.000 0.274 153 P C -0.103 177.298 177.300 0.169 0.000 1.231 153 P CA -0.022 63.123 63.100 0.075 0.000 0.790 153 P CB 1.244 32.970 31.700 0.043 0.000 0.951 154 S N 1.114 116.919 115.700 0.175 0.000 2.562 154 S HA 0.459 4.931 4.470 0.004 0.000 0.275 154 S C 0.371 175.101 174.600 0.217 0.000 1.281 154 S CA -0.436 57.862 58.200 0.163 0.000 1.045 154 S CB 0.015 63.286 63.200 0.118 0.000 0.962 154 S HN 0.292 nan 8.310 nan 0.000 0.503 155 I N 2.050 122.697 120.570 0.128 0.000 2.465 155 I HA 0.248 4.420 4.170 0.004 0.000 0.291 155 I C -0.195 175.938 176.117 0.028 0.000 1.014 155 I CA -0.463 60.857 61.300 0.033 0.000 1.093 155 I CB 2.133 40.093 38.000 -0.066 0.000 1.267 155 I HN 0.441 nan 8.210 nan 0.000 0.431 156 T N 7.072 121.633 114.554 0.011 0.000 2.728 156 T HA 0.404 4.756 4.350 0.004 0.000 0.296 156 T C 0.158 174.856 174.700 -0.003 0.000 0.940 156 T CA -0.440 61.670 62.100 0.016 0.000 1.013 156 T CB 0.164 69.046 68.868 0.022 0.000 0.912 156 T HN 0.263 nan 8.240 nan 0.000 0.484 157 L N 6.504 127.735 121.223 0.013 0.000 2.453 157 L HA 0.243 4.586 4.340 0.004 0.000 0.272 157 L C -1.418 175.456 176.870 0.007 0.000 1.182 157 L CA -1.634 53.217 54.840 0.018 0.000 0.858 157 L CB 0.008 42.092 42.059 0.043 0.000 1.120 157 L HN 0.388 nan 8.230 nan 0.000 0.474 158 P HA 0.115 nan 4.420 nan 0.000 0.278 158 P C -0.261 177.016 177.300 -0.039 0.000 1.238 158 P CA -0.539 62.536 63.100 -0.042 0.000 0.794 158 P CB 0.867 32.514 31.700 -0.090 0.000 0.955 159 E N 0.000 120.177 120.200 -0.038 0.000 2.725 159 E HA 0.000 4.353 4.350 0.004 0.000 0.291 159 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 159 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440