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 3pu2_1_E DATA FIRST_RESID 16 DATA SEQUENCE EIQIGPGSAT RLEFRRHFAA TPEQLWAALT SPALLPAWLF ARGWPXTECV DATA SEQUENCE FEPHKGGLIR QVWTGPEGRT RGLTGRVILA EPPHRLIHSE LYDEXXXXGE DATA SEQUENCE TLVTLQLLPV EGGTELAXAV DYATPEARDA VAASAXATEX EEAYRHLDVX DATA SEQUENCE LAALE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.588 176.600 -0.021 0.000 1.382 16 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 16 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 17 I N 3.213 123.804 120.570 0.035 0.000 2.416 17 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 17 I C -0.485 175.706 176.117 0.123 0.000 1.051 17 I CA -0.008 61.355 61.300 0.106 0.000 1.375 17 I CB 0.341 38.472 38.000 0.219 0.000 1.407 17 I HN 0.413 nan 8.210 nan 0.000 0.516 18 Q N 7.838 127.713 119.800 0.126 0.000 2.307 18 Q HA 0.447 4.787 4.340 -0.000 0.000 0.262 18 Q C -0.920 175.147 176.000 0.113 0.000 0.961 18 Q CA -0.847 55.014 55.803 0.096 0.000 0.882 18 Q CB 2.118 30.889 28.738 0.053 0.000 1.264 18 Q HN 0.514 nan 8.270 nan 0.000 0.446 19 I N 1.998 122.608 120.570 0.067 0.000 2.529 19 I HA 0.252 4.422 4.170 -0.000 0.000 0.284 19 I C 0.956 177.013 176.117 -0.099 0.000 1.082 19 I CA 0.167 61.435 61.300 -0.054 0.000 1.406 19 I CB 0.301 38.273 38.000 -0.047 0.000 1.405 19 I HN 0.677 nan 8.210 nan 0.000 0.548 20 G N 6.445 115.131 108.800 -0.189 0.000 2.522 20 G HA2 0.517 4.476 3.960 -0.000 0.000 0.304 20 G HA3 0.517 4.476 3.960 -0.000 0.000 0.304 20 G C -1.270 173.561 174.900 -0.115 0.000 1.210 20 G CA -0.754 44.276 45.100 -0.117 0.000 0.960 20 G HN 0.497 nan 8.290 nan 0.000 0.497 21 P HA 0.005 nan 4.420 nan 0.000 0.215 21 P C 1.399 178.661 177.300 -0.063 0.000 1.157 21 P CA 1.748 64.815 63.100 -0.055 0.000 0.863 21 P CB -0.055 31.626 31.700 -0.032 0.000 0.787 22 G N 0.070 108.836 108.800 -0.057 0.000 2.514 22 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.265 22 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.265 22 G C 0.035 174.925 174.900 -0.015 0.000 1.150 22 G CA 0.757 45.831 45.100 -0.043 0.000 0.959 22 G HN 0.868 nan 8.290 nan 0.000 0.556 23 S N -2.827 112.868 115.700 -0.008 0.000 2.761 23 S HA 0.769 5.239 4.470 -0.000 0.000 0.290 23 S C 1.113 175.713 174.600 0.000 0.000 1.222 23 S CA 0.963 59.165 58.200 0.003 0.000 0.954 23 S CB 0.503 63.714 63.200 0.019 0.000 1.281 23 S HN 2.443 nan 8.310 nan 0.000 0.527 24 A N 0.327 123.151 122.820 0.007 0.000 2.169 24 A HA 0.308 4.628 4.320 -0.000 0.000 0.212 24 A C 1.430 179.023 177.584 0.014 0.000 1.153 24 A CA 1.547 53.584 52.037 -0.000 0.000 0.756 24 A CB -0.810 18.191 19.000 0.002 0.000 0.813 24 A HN 1.499 nan 8.150 nan 0.000 0.471 25 T N -3.704 110.881 114.554 0.052 0.000 3.275 25 T HA 0.428 4.777 4.350 -0.000 0.000 0.298 25 T C 0.063 174.884 174.700 0.201 0.000 0.988 25 T CA -0.395 61.776 62.100 0.118 0.000 0.936 25 T CB -0.090 68.843 68.868 0.108 0.000 1.159 25 T HN 0.311 nan 8.240 nan 0.000 0.519 26 R N 1.033 121.621 120.500 0.146 0.000 2.533 26 R HA 0.635 4.974 4.340 -0.000 0.000 0.288 26 R C -1.853 174.515 176.300 0.112 0.000 1.039 26 R CA -0.767 55.433 56.100 0.166 0.000 0.909 26 R CB 1.329 31.684 30.300 0.092 0.000 1.195 26 R HN 0.242 nan 8.270 nan 0.000 0.438 27 L N 3.608 124.940 121.223 0.181 0.000 2.322 27 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 27 L C -0.281 176.539 176.870 -0.083 0.000 1.014 27 L CA -0.696 54.160 54.840 0.026 0.000 0.815 27 L CB 2.020 44.206 42.059 0.211 0.000 1.247 27 L HN 0.620 nan 8.230 nan 0.000 0.421 28 E N 2.406 122.391 120.200 -0.358 0.000 2.244 28 E HA 0.731 5.081 4.350 -0.000 0.000 0.266 28 E C -1.554 174.649 176.600 -0.662 0.000 0.914 28 E CA -0.542 55.696 56.400 -0.270 0.000 0.794 28 E CB 2.435 32.063 29.700 -0.120 0.000 1.210 28 E HN 0.225 nan 8.360 nan 0.000 0.414 29 F N 0.035 120.051 119.950 0.111 0.000 2.645 29 F HA 0.556 5.083 4.527 -0.001 0.000 0.310 29 F C -0.326 175.539 175.800 0.108 0.000 1.102 29 F CA -0.906 57.168 58.000 0.124 0.000 0.952 29 F CB 1.974 41.083 39.000 0.183 0.000 1.326 29 F HN 0.108 nan 8.300 nan 0.000 0.456 30 R N 1.117 121.785 120.500 0.279 0.000 2.626 30 R HA 0.752 5.092 4.340 -0.000 0.000 0.274 30 R C -1.670 174.683 176.300 0.088 0.000 1.031 30 R CA -1.248 54.944 56.100 0.154 0.000 0.898 30 R CB 3.137 33.496 30.300 0.098 0.000 1.222 30 R HN 0.655 nan 8.270 nan 0.000 0.455 31 R N 1.268 121.763 120.500 -0.009 0.000 2.522 31 R HA 0.197 4.536 4.340 -0.000 0.000 0.273 31 R C -1.800 174.340 176.300 -0.268 0.000 1.133 31 R CA -0.692 55.290 56.100 -0.197 0.000 0.969 31 R CB 0.762 30.808 30.300 -0.424 0.000 1.235 31 R HN 0.715 nan 8.270 nan 0.000 0.433 32 H N 3.054 121.918 119.070 -0.342 0.000 2.551 32 H HA 0.583 5.139 4.556 -0.001 0.000 0.358 32 H C -1.174 173.846 175.328 -0.512 0.000 1.151 32 H CA 0.416 56.309 56.048 -0.259 0.000 1.374 32 H CB 0.519 30.190 29.762 -0.151 0.000 1.473 32 H HN 0.440 nan 8.280 nan 0.000 0.574 33 F N 1.305 120.727 119.950 -0.880 0.000 2.591 33 F HA 0.443 4.970 4.527 -0.000 0.000 0.309 33 F C -0.334 175.139 175.800 -0.545 0.000 1.098 33 F CA -0.823 56.859 58.000 -0.530 0.000 0.937 33 F CB 1.889 40.664 39.000 -0.374 0.000 1.250 33 F HN 0.715 nan 8.300 nan 0.000 0.447 34 A N 2.712 125.513 122.820 -0.031 0.000 3.004 34 A HA 0.779 5.099 4.320 -0.000 0.000 0.286 34 A C -0.205 177.383 177.584 0.007 0.000 1.632 34 A CA 0.436 52.480 52.037 0.012 0.000 1.339 34 A CB -0.863 18.176 19.000 0.064 0.000 1.136 34 A HN 1.064 nan 8.150 nan 0.000 0.577 35 A N 0.665 123.473 122.820 -0.021 0.000 2.586 35 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 35 A C -0.030 177.541 177.584 -0.021 0.000 1.062 35 A CA -0.002 52.020 52.037 -0.025 0.000 0.666 35 A CB -0.005 18.958 19.000 -0.062 0.000 1.281 35 A HN 1.312 nan 8.150 nan 0.000 0.421 36 T N -0.016 114.532 114.554 -0.010 0.000 2.913 36 T HA 0.495 4.844 4.350 -0.000 0.000 0.297 36 T C -1.293 173.409 174.700 0.002 0.000 1.029 36 T CA -0.833 61.270 62.100 0.005 0.000 1.104 36 T CB 0.974 69.848 68.868 0.009 0.000 0.964 36 T HN 0.401 nan 8.240 nan 0.000 0.532 37 P HA -0.135 nan 4.420 nan 0.000 0.220 37 P C 0.830 178.167 177.300 0.062 0.000 1.144 37 P CA 1.103 64.230 63.100 0.045 0.000 0.800 37 P CB 0.212 31.956 31.700 0.072 0.000 0.772 38 E N 0.195 120.415 120.200 0.032 0.000 2.106 38 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 38 E C 2.374 179.018 176.600 0.073 0.000 0.984 38 E CA 1.227 57.650 56.400 0.038 0.000 0.806 38 E CB -0.744 28.959 29.700 0.004 0.000 0.750 38 E HN 0.444 nan 8.360 nan 0.000 0.458 39 Q N -0.288 119.526 119.800 0.023 0.000 2.049 39 Q HA -0.045 4.294 4.340 -0.000 0.000 0.198 39 Q C 2.044 178.011 176.000 -0.055 0.000 0.971 39 Q CA 0.724 56.521 55.803 -0.011 0.000 0.833 39 Q CB -0.149 28.566 28.738 -0.039 0.000 0.896 39 Q HN 0.161 nan 8.270 nan 0.000 0.434 40 L N 0.636 121.807 121.223 -0.088 0.000 2.191 40 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 40 L C 1.774 178.571 176.870 -0.122 0.000 1.103 40 L CA 1.536 56.252 54.840 -0.207 0.000 0.769 40 L CB -0.548 41.369 42.059 -0.238 0.000 0.908 40 L HN 0.456 nan 8.230 nan 0.000 0.438 41 W N -0.056 121.165 121.300 -0.132 0.000 2.418 41 W HA -0.143 4.516 4.660 -0.000 0.000 0.292 41 W C 2.100 178.575 176.519 -0.075 0.000 1.213 41 W CA 1.599 58.894 57.345 -0.084 0.000 1.283 41 W CB -0.188 29.234 29.460 -0.064 0.000 1.119 41 W HN 0.301 nan 8.180 nan 0.000 0.542 42 A N 0.966 123.833 122.820 0.079 0.000 1.930 42 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 42 A C 2.152 179.676 177.584 -0.100 0.000 1.175 42 A CA 2.297 54.342 52.037 0.013 0.000 0.627 42 A CB -1.177 17.857 19.000 0.056 0.000 0.815 42 A HN 0.266 nan 8.150 nan 0.000 0.443 43 A N -0.750 121.984 122.820 -0.143 0.000 2.014 43 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 43 A C 1.960 179.523 177.584 -0.035 0.000 1.163 43 A CA 1.183 53.134 52.037 -0.145 0.000 0.652 43 A CB -0.365 18.404 19.000 -0.385 0.000 0.808 43 A HN 0.444 nan 8.150 nan 0.000 0.449 44 L N -0.639 120.457 121.223 -0.213 0.000 2.529 44 L HA 0.023 4.363 4.340 -0.000 0.000 0.223 44 L C 2.241 178.778 176.870 -0.555 0.000 1.113 44 L CA 1.331 56.061 54.840 -0.184 0.000 0.861 44 L CB 0.181 42.088 42.059 -0.253 0.000 1.012 44 L HN 0.599 nan 8.230 nan 0.000 0.461 45 T N -6.519 107.660 114.554 -0.625 0.000 2.958 45 T HA 0.087 4.437 4.350 -0.000 0.000 0.256 45 T C 0.843 175.276 174.700 -0.446 0.000 0.983 45 T CA -0.136 61.503 62.100 -0.768 0.000 0.924 45 T CB 0.277 68.788 68.868 -0.595 0.000 1.136 45 T HN 0.001 nan 8.240 nan 0.000 0.506 46 S N 2.662 118.205 115.700 -0.262 0.000 2.523 46 S HA 0.389 4.859 4.470 -0.000 0.000 0.275 46 S C -1.934 172.584 174.600 -0.137 0.000 1.281 46 S CA -1.433 56.697 58.200 -0.116 0.000 1.050 46 S CB 1.217 64.389 63.200 -0.046 0.000 0.937 46 S HN 0.036 nan 8.310 nan 0.000 0.492 47 P HA 0.101 nan 4.420 nan 0.000 0.226 47 P C 0.820 178.064 177.300 -0.093 0.000 1.153 47 P CA 0.572 63.613 63.100 -0.098 0.000 0.777 47 P CB 0.123 31.794 31.700 -0.049 0.000 0.794 48 A N -1.401 121.384 122.820 -0.059 0.000 2.021 48 A HA -0.009 4.310 4.320 -0.000 0.000 0.216 48 A C 1.718 179.283 177.584 -0.032 0.000 1.163 48 A CA 1.190 53.202 52.037 -0.042 0.000 0.676 48 A CB -0.921 18.067 19.000 -0.019 0.000 0.818 48 A HN 0.083 nan 8.150 nan 0.000 0.453 49 L N -1.198 120.013 121.223 -0.019 0.000 2.388 49 L HA 0.250 4.590 4.340 -0.000 0.000 0.209 49 L C 2.148 179.065 176.870 0.078 0.000 1.061 49 L CA 0.727 55.600 54.840 0.055 0.000 0.834 49 L CB -0.818 41.293 42.059 0.085 0.000 1.029 49 L HN 0.254 nan 8.230 nan 0.000 0.473 50 L N 0.316 121.507 121.223 -0.054 0.000 2.021 50 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 50 L C -0.348 176.240 176.870 -0.470 0.000 1.074 50 L CA 1.819 56.469 54.840 -0.318 0.000 0.760 50 L CB -1.539 40.291 42.059 -0.382 0.000 0.889 50 L HN 0.233 nan 8.230 nan 0.000 0.433 51 P HA -0.161 nan 4.420 nan 0.000 0.221 51 P C 1.110 178.184 177.300 -0.377 0.000 1.145 51 P CA 1.543 64.417 63.100 -0.378 0.000 0.795 51 P CB -0.027 31.509 31.700 -0.272 0.000 0.775 52 A N -1.334 121.395 122.820 -0.152 0.000 2.167 52 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 52 A C 1.486 179.231 177.584 0.268 0.000 1.151 52 A CA 0.781 52.850 52.037 0.052 0.000 0.735 52 A CB -1.124 17.957 19.000 0.135 0.000 0.802 52 A HN 0.460 nan 8.150 nan 0.000 0.467 53 W N -3.749 117.601 121.300 0.083 0.000 2.166 53 W HA 0.324 4.984 4.660 -0.001 0.000 0.196 53 W C -0.485 176.213 176.519 0.299 0.000 0.895 53 W CA -0.238 57.249 57.345 0.238 0.000 1.069 53 W CB -0.217 29.355 29.460 0.186 0.000 0.798 53 W HN 0.096 nan 8.180 nan 0.000 0.647 54 L N 3.282 124.007 121.223 -0.830 0.000 2.422 54 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 54 L C -0.940 175.845 176.870 -0.142 0.000 1.202 54 L CA -1.148 53.264 54.840 -0.712 0.000 1.119 54 L CB -1.283 40.094 42.059 -1.137 0.000 1.383 54 L HN -0.175 nan 8.230 nan 0.000 0.411 55 F N 2.073 121.962 119.950 -0.103 0.000 2.378 55 F HA 0.640 5.167 4.527 -0.001 0.000 0.325 55 F C 0.853 176.551 175.800 -0.171 0.000 1.097 55 F CA -0.499 57.487 58.000 -0.022 0.000 1.079 55 F CB 1.284 40.230 39.000 -0.090 0.000 1.240 55 F HN 0.417 nan 8.300 nan 0.000 0.519 56 A N 2.093 124.848 122.820 -0.108 0.000 2.360 56 A HA 0.699 5.019 4.320 -0.000 0.000 0.309 56 A C -0.041 177.547 177.584 0.007 0.000 1.311 56 A CA -0.746 51.063 52.037 -0.381 0.000 0.805 56 A CB 0.325 18.649 19.000 -1.127 0.000 1.144 56 A HN 0.839 nan 8.150 nan 0.000 0.486 57 R N 0.931 121.427 120.500 -0.007 0.000 3.776 57 R HA -0.204 4.135 4.340 -0.000 0.000 0.312 57 R C 1.212 177.358 176.300 -0.257 0.000 1.181 57 R CA 1.949 58.045 56.100 -0.007 0.000 0.836 57 R CB -2.130 28.319 30.300 0.247 0.000 1.324 57 R HN 2.510 nan 8.270 nan 0.000 0.501 58 G N -2.829 105.888 108.800 -0.138 0.000 2.225 58 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.254 58 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.254 58 G C 0.132 174.954 174.900 -0.129 0.000 0.988 58 G CA 0.167 45.112 45.100 -0.259 0.000 0.625 58 G HN 0.326 nan 8.290 nan 0.000 0.527 59 W N 3.092 124.543 121.300 0.252 0.000 2.266 59 W HA 0.500 5.159 4.660 -0.001 0.000 0.317 59 W C -0.875 175.826 176.519 0.302 0.000 1.310 59 W CA -1.638 55.851 57.345 0.240 0.000 1.207 59 W CB 0.545 30.097 29.460 0.154 0.000 1.199 59 W HN 0.041 nan 8.180 nan 0.000 0.544 63 E N -0.202 119.819 120.200 -0.299 0.000 2.308 63 E HA 0.581 4.930 4.350 -0.000 0.000 0.275 63 E C -1.933 174.465 176.600 -0.338 0.000 0.890 63 E CA -0.888 55.354 56.400 -0.263 0.000 0.754 63 E CB 2.512 32.079 29.700 -0.221 0.000 1.207 63 E HN 0.368 nan 8.360 nan 0.000 0.426 64 C N 5.189 124.338 119.300 -0.252 0.000 2.679 64 C HA 0.536 4.996 4.460 -0.000 0.000 0.354 64 C C -1.447 173.461 174.990 -0.137 0.000 1.067 64 C CA -0.250 58.625 59.018 -0.238 0.000 1.317 64 C CB -0.066 27.523 27.740 -0.252 0.000 1.843 64 C HN 0.470 nan 8.230 nan 0.000 0.459 65 V N 5.966 125.813 119.914 -0.113 0.000 2.459 65 V HA 0.664 4.784 4.120 -0.000 0.000 0.295 65 V C -0.602 175.489 176.094 -0.006 0.000 1.029 65 V CA -0.334 61.924 62.300 -0.070 0.000 0.874 65 V CB 1.686 33.447 31.823 -0.103 0.000 0.985 65 V HN 0.753 nan 8.190 nan 0.000 0.438 66 F N 3.400 123.247 119.950 -0.172 0.000 3.152 66 F HA 0.410 4.937 4.527 -0.001 0.000 0.367 66 F C -0.172 175.513 175.800 -0.191 0.000 1.272 66 F CA -0.311 57.569 58.000 -0.200 0.000 1.172 66 F CB 1.448 40.323 39.000 -0.208 0.000 1.552 66 F HN 0.530 nan 8.300 nan 0.000 0.616 67 E N 7.252 127.234 120.200 -0.362 0.000 2.063 67 E HA 0.252 4.602 4.350 -0.000 0.000 0.265 67 E C -2.300 173.952 176.600 -0.580 0.000 0.919 67 E CA -1.979 54.165 56.400 -0.425 0.000 0.756 67 E CB 1.044 30.413 29.700 -0.552 0.000 1.120 67 E HN 0.235 nan 8.360 nan 0.000 0.414 68 P HA -0.023 nan 4.420 nan 0.000 0.225 68 P C -1.305 176.063 177.300 0.114 0.000 1.768 68 P CA 0.141 63.269 63.100 0.047 0.000 0.943 68 P CB -0.411 31.494 31.700 0.341 0.000 1.936 69 H N -2.301 116.821 119.070 0.087 0.000 3.016 69 H HA 0.429 4.985 4.556 -0.000 0.000 0.362 69 H C -0.410 174.938 175.328 0.035 0.000 1.233 69 H CA -1.542 54.552 56.048 0.076 0.000 1.124 69 H CB 0.708 30.503 29.762 0.056 0.000 1.850 69 H HN -0.222 nan 8.280 nan 0.000 0.549 70 K N 0.776 121.316 120.400 0.234 0.000 2.440 70 K HA 0.166 4.486 4.320 -0.000 0.000 0.275 70 K C 0.907 177.610 176.600 0.172 0.000 1.082 70 K CA 1.679 58.055 56.287 0.149 0.000 1.135 70 K CB -0.659 31.901 32.500 0.099 0.000 0.864 70 K HN 1.088 nan 8.250 nan 0.000 0.479 71 G N 2.620 111.476 108.800 0.095 0.000 2.241 71 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 71 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 71 G C 0.458 175.389 174.900 0.051 0.000 0.998 71 G CA -0.128 45.015 45.100 0.072 0.000 0.621 71 G HN 1.001 nan 8.290 nan 0.000 0.519 72 G N 0.338 109.156 108.800 0.029 0.000 2.287 72 G HA2 0.466 4.425 3.960 -0.000 0.000 0.235 72 G HA3 0.466 4.425 3.960 -0.000 0.000 0.235 72 G C 0.354 175.105 174.900 -0.249 0.000 1.258 72 G CA 0.578 45.530 45.100 -0.247 0.000 0.884 72 G HN 1.232 nan 8.290 nan 0.000 0.518 73 L N 2.321 123.419 121.223 -0.208 0.000 2.453 73 L HA 0.672 5.012 4.340 -0.000 0.000 0.261 73 L C 0.038 176.701 176.870 -0.345 0.000 1.179 73 L CA -0.278 54.435 54.840 -0.211 0.000 0.813 73 L CB 0.773 42.753 42.059 -0.131 0.000 1.110 73 L HN 0.457 nan 8.230 nan 0.000 0.466 74 I N 3.219 123.595 120.570 -0.323 0.000 2.534 74 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 74 I C -1.046 174.930 176.117 -0.236 0.000 1.077 74 I CA -0.795 60.272 61.300 -0.389 0.000 1.051 74 I CB 1.906 39.591 38.000 -0.526 0.000 1.234 74 I HN 0.554 nan 8.210 nan 0.000 0.425 75 R N 5.290 125.672 120.500 -0.197 0.000 2.512 75 R HA 0.478 4.817 4.340 -0.000 0.000 0.291 75 R C -1.921 174.234 176.300 -0.243 0.000 1.097 75 R CA -0.508 55.479 56.100 -0.189 0.000 0.940 75 R CB 1.472 31.679 30.300 -0.156 0.000 1.198 75 R HN 0.605 nan 8.270 nan 0.000 0.429 76 Q N 3.057 122.657 119.800 -0.333 0.000 2.285 76 Q HA 0.587 4.926 4.340 -0.000 0.000 0.269 76 Q C -1.145 174.389 176.000 -0.778 0.000 1.030 76 Q CA -1.192 54.239 55.803 -0.619 0.000 0.788 76 Q CB 3.092 31.381 28.738 -0.749 0.000 1.266 76 Q HN 0.340 nan 8.270 nan 0.000 0.438 77 V N 1.744 121.194 119.914 -0.773 0.000 2.604 77 V HA 0.535 4.655 4.120 -0.000 0.000 0.305 77 V C -0.789 174.952 176.094 -0.589 0.000 1.043 77 V CA -0.786 61.214 62.300 -0.500 0.000 0.888 77 V CB 1.703 33.378 31.823 -0.246 0.000 0.995 77 V HN 0.677 nan 8.190 nan 0.000 0.429 78 W N 1.218 122.497 121.300 -0.035 0.000 2.689 78 W HA 0.577 5.237 4.660 -0.000 0.000 0.340 78 W C -0.384 176.128 176.519 -0.012 0.000 1.060 78 W CA -0.566 56.775 57.345 -0.007 0.000 1.218 78 W CB 2.431 31.921 29.460 0.051 0.000 1.410 78 W HN 0.360 nan 8.180 nan 0.000 0.528 79 T N 1.732 116.410 114.554 0.207 0.000 2.786 79 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 79 T C 0.467 175.150 174.700 -0.030 0.000 0.992 79 T CA -0.251 61.884 62.100 0.058 0.000 0.954 79 T CB 1.781 70.670 68.868 0.035 0.000 0.934 79 T HN 0.549 nan 8.240 nan 0.000 0.440 80 G N 3.448 111.996 108.800 -0.420 0.000 2.940 80 G HA2 0.651 4.610 3.960 -0.000 0.000 0.164 80 G HA3 0.651 4.610 3.960 -0.000 0.000 0.164 80 G C -2.723 171.393 174.900 -1.306 0.000 1.326 80 G CA -1.452 42.799 45.100 -1.416 0.000 1.020 80 G HN 0.426 nan 8.290 nan 0.000 0.586 81 P HA 0.229 nan 4.420 nan 0.000 0.268 81 P C -0.602 176.511 177.300 -0.312 0.000 1.204 81 P CA 0.218 62.966 63.100 -0.586 0.000 0.768 81 P CB 0.748 32.263 31.700 -0.308 0.000 0.842 82 E N 2.142 122.242 120.200 -0.167 0.000 3.286 82 E HA -0.244 4.106 4.350 -0.000 0.000 0.292 82 E C 1.094 177.630 176.600 -0.107 0.000 0.928 82 E CA 1.293 57.631 56.400 -0.104 0.000 0.982 82 E CB -2.320 27.326 29.700 -0.090 0.000 1.500 82 E HN 0.942 nan 8.360 nan 0.000 0.441 83 G N 0.730 109.448 108.800 -0.136 0.000 2.189 83 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.267 83 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.267 83 G C 0.426 175.261 174.900 -0.109 0.000 0.975 83 G CA 1.022 46.060 45.100 -0.102 0.000 0.644 83 G HN 0.578 nan 8.290 nan 0.000 0.537 84 R N 0.566 120.982 120.500 -0.139 0.000 2.698 84 R HA 0.439 4.778 4.340 -0.000 0.000 0.266 84 R C 0.447 176.684 176.300 -0.105 0.000 1.026 84 R CA 0.620 56.653 56.100 -0.111 0.000 1.102 84 R CB -0.072 30.156 30.300 -0.120 0.000 0.978 84 R HN 0.509 nan 8.270 nan 0.000 0.436 85 T N -0.656 113.869 114.554 -0.048 0.000 2.950 85 T HA 0.531 4.880 4.350 -0.000 0.000 0.288 85 T C -0.392 174.338 174.700 0.049 0.000 1.035 85 T CA -1.185 60.914 62.100 -0.003 0.000 1.028 85 T CB 1.886 70.754 68.868 0.001 0.000 1.109 85 T HN 0.803 nan 8.240 nan 0.000 0.514 86 R N 0.131 120.715 120.500 0.140 0.000 2.533 86 R HA 0.650 4.990 4.340 -0.000 0.000 0.288 86 R C -0.821 175.688 176.300 0.348 0.000 1.039 86 R CA -0.537 55.706 56.100 0.237 0.000 0.909 86 R CB 1.488 31.942 30.300 0.256 0.000 1.195 86 R HN 1.111 nan 8.270 nan 0.000 0.438 87 G N 3.001 111.964 108.800 0.271 0.000 2.690 87 G HA2 0.620 4.579 3.960 -0.000 0.000 0.291 87 G HA3 0.620 4.579 3.960 -0.000 0.000 0.291 87 G C -1.797 173.138 174.900 0.059 0.000 1.403 87 G CA -0.785 44.410 45.100 0.158 0.000 0.864 87 G HN 0.564 nan 8.290 nan 0.000 0.480 88 L N -1.771 119.394 121.223 -0.096 0.000 2.393 88 L HA 0.974 5.314 4.340 -0.000 0.000 0.260 88 L C -0.322 176.445 176.870 -0.173 0.000 1.002 88 L CA -0.898 53.796 54.840 -0.244 0.000 0.818 88 L CB 1.741 43.467 42.059 -0.555 0.000 1.369 88 L HN 0.521 nan 8.230 nan 0.000 0.412 89 T N 0.063 114.535 114.554 -0.137 0.000 2.907 89 T HA 0.973 5.322 4.350 -0.000 0.000 0.292 89 T C -0.117 174.523 174.700 -0.100 0.000 1.043 89 T CA -0.264 61.766 62.100 -0.117 0.000 1.003 89 T CB 1.766 70.585 68.868 -0.081 0.000 1.084 89 T HN 1.185 nan 8.240 nan 0.000 0.483 90 G N 0.421 109.149 108.800 -0.120 0.000 2.663 90 G HA2 0.705 4.665 3.960 -0.000 0.000 0.299 90 G HA3 0.705 4.665 3.960 -0.000 0.000 0.299 90 G C -1.974 172.856 174.900 -0.117 0.000 1.372 90 G CA -0.873 44.176 45.100 -0.085 0.000 0.781 90 G HN 0.611 nan 8.290 nan 0.000 0.491 91 R N -0.763 119.692 120.500 -0.075 0.000 2.564 91 R HA 0.567 4.907 4.340 -0.000 0.000 0.284 91 R C -1.042 175.226 176.300 -0.053 0.000 1.031 91 R CA -0.598 55.450 56.100 -0.086 0.000 0.904 91 R CB 1.843 32.120 30.300 -0.039 0.000 1.199 91 R HN 0.448 nan 8.270 nan 0.000 0.443 92 V N 6.764 126.612 119.914 -0.111 0.000 2.439 92 V HA 0.075 4.194 4.120 -0.000 0.000 0.271 92 V C 1.355 177.461 176.094 0.020 0.000 1.040 92 V CA -0.149 62.119 62.300 -0.053 0.000 1.002 92 V CB 0.823 32.555 31.823 -0.152 0.000 1.000 92 V HN 0.700 nan 8.190 nan 0.000 0.477 93 I N 5.512 126.118 120.570 0.059 0.000 2.333 93 I HA 0.059 4.229 4.170 -0.000 0.000 0.246 93 I C 0.417 176.577 176.117 0.071 0.000 1.106 93 I CA 1.501 62.835 61.300 0.056 0.000 1.411 93 I CB -0.450 37.581 38.000 0.052 0.000 1.082 93 I HN 0.613 nan 8.210 nan 0.000 0.420 94 L N -2.080 119.201 121.223 0.096 0.000 2.556 94 L HA 0.859 5.199 4.340 -0.000 0.000 0.257 94 L C -1.213 175.754 176.870 0.162 0.000 0.955 94 L CA -1.087 53.819 54.840 0.111 0.000 0.850 94 L CB 1.875 43.990 42.059 0.095 0.000 1.398 94 L HN -0.100 nan 8.230 nan 0.000 0.412 95 A N 1.678 124.600 122.820 0.171 0.000 2.375 95 A HA 0.838 5.158 4.320 -0.000 0.000 0.295 95 A C -0.872 176.784 177.584 0.122 0.000 1.066 95 A CA -0.298 51.889 52.037 0.249 0.000 0.722 95 A CB 1.117 20.300 19.000 0.306 0.000 1.206 95 A HN 0.803 nan 8.150 nan 0.000 0.435 96 E N 3.652 123.882 120.200 0.049 0.000 3.108 96 E HA 0.238 4.588 4.350 -0.000 0.000 0.228 96 E C -2.779 173.482 176.600 -0.566 0.000 1.176 96 E CA -1.764 54.553 56.400 -0.138 0.000 0.881 96 E CB 1.700 31.422 29.700 0.035 0.000 1.354 96 E HN 0.517 nan 8.360 nan 0.000 0.400 97 P HA 0.024 nan 4.420 nan 0.000 0.267 97 P C -2.140 174.499 177.300 -1.102 0.000 1.205 97 P CA -0.879 61.211 63.100 -1.683 0.000 0.765 97 P CB 0.908 31.616 31.700 -1.653 0.000 0.828 98 P HA 0.123 nan 4.420 nan 0.000 0.280 98 P C 0.595 177.714 177.300 -0.303 0.000 1.431 98 P CA 0.286 62.860 63.100 -0.877 0.000 1.058 98 P CB 0.034 31.495 31.700 -0.398 0.000 1.521 99 H N -0.733 118.291 119.070 -0.076 0.000 2.563 99 H HA 0.343 4.899 4.556 -0.001 0.000 0.264 99 H C 0.617 176.052 175.328 0.180 0.000 0.957 99 H CA -0.015 56.082 56.048 0.080 0.000 1.173 99 H CB 0.918 30.697 29.762 0.028 0.000 1.420 99 H HN 0.097 nan 8.280 nan 0.000 0.551 100 R N 0.538 121.233 120.500 0.326 0.000 2.536 100 R HA 0.415 4.754 4.340 -0.000 0.000 0.269 100 R C -2.317 174.261 176.300 0.462 0.000 1.113 100 R CA -0.720 55.595 56.100 0.357 0.000 0.948 100 R CB 2.085 32.530 30.300 0.242 0.000 1.237 100 R HN 0.136 nan 8.270 nan 0.000 0.441 101 L N 5.347 126.809 121.223 0.398 0.000 2.464 101 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 101 L C -1.764 175.244 176.870 0.230 0.000 0.965 101 L CA -0.354 54.698 54.840 0.354 0.000 0.833 101 L CB 1.985 44.214 42.059 0.283 0.000 1.296 101 L HN 0.652 nan 8.230 nan 0.000 0.405 102 I N 5.316 125.999 120.570 0.189 0.000 2.466 102 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 102 I C -0.921 175.264 176.117 0.114 0.000 1.026 102 I CA -0.483 60.873 61.300 0.093 0.000 1.078 102 I CB 1.607 39.651 38.000 0.073 0.000 1.249 102 I HN 0.697 nan 8.210 nan 0.000 0.429 103 H N 2.678 121.764 119.070 0.026 0.000 2.990 103 H HA 0.601 5.157 4.556 -0.000 0.000 0.343 103 H C -1.395 173.922 175.328 -0.018 0.000 1.270 103 H CA -1.006 55.029 56.048 -0.021 0.000 1.118 103 H CB 1.523 31.240 29.762 -0.076 0.000 1.861 103 H HN 0.458 nan 8.280 nan 0.000 0.544 104 S N 0.370 116.145 115.700 0.126 0.000 2.578 104 S HA 0.453 4.922 4.470 -0.000 0.000 0.283 104 S C -0.232 174.456 174.600 0.147 0.000 1.195 104 S CA -0.865 57.369 58.200 0.056 0.000 1.050 104 S CB 2.264 65.482 63.200 0.030 0.000 1.012 104 S HN 0.671 nan 8.310 nan 0.000 0.511 105 E N 0.406 120.654 120.200 0.080 0.000 2.256 105 E HA 0.560 4.909 4.350 -0.000 0.000 0.268 105 E C -2.015 174.614 176.600 0.048 0.000 0.877 105 E CA -0.717 55.733 56.400 0.083 0.000 0.757 105 E CB 1.838 31.608 29.700 0.116 0.000 1.183 105 E HN 0.541 nan 8.360 nan 0.000 0.418 106 L N 4.339 125.563 121.223 0.001 0.000 2.482 106 L HA 0.405 4.745 4.340 -0.000 0.000 0.269 106 L C -1.836 175.043 176.870 0.016 0.000 0.967 106 L CA -0.437 54.434 54.840 0.052 0.000 0.851 106 L CB 0.838 42.919 42.059 0.036 0.000 1.242 106 L HN 0.448 nan 8.230 nan 0.000 0.404 107 Y N 2.243 122.582 120.300 0.065 0.000 2.304 107 Y HA 0.347 4.897 4.550 -0.000 0.000 0.327 107 Y C 0.343 176.276 175.900 0.054 0.000 1.209 107 Y CA -0.143 58.002 58.100 0.076 0.000 1.299 107 Y CB 0.704 39.209 38.460 0.075 0.000 1.249 107 Y HN 0.537 nan 8.280 nan 0.000 0.519 108 D N 4.221 124.735 120.400 0.190 0.000 2.351 108 D HA 0.147 4.786 4.640 -0.000 0.000 0.251 108 D C -0.041 176.335 176.300 0.127 0.000 1.137 108 D CA 0.226 54.295 54.000 0.116 0.000 0.879 108 D CB 0.543 41.389 40.800 0.078 0.000 1.181 108 D HN 0.449 nan 8.370 nan 0.000 0.448 115 E N 0.138 120.373 120.200 0.057 0.000 2.360 115 E HA 0.470 4.819 4.350 -0.000 0.000 0.269 115 E C 0.295 176.893 176.600 -0.003 0.000 1.022 115 E CA 0.150 56.571 56.400 0.036 0.000 0.887 115 E CB 0.621 30.337 29.700 0.025 0.000 0.990 115 E HN 0.634 nan 8.360 nan 0.000 0.426 116 T N 1.337 115.867 114.554 -0.040 0.000 2.912 116 T HA 0.519 4.868 4.350 -0.000 0.000 0.288 116 T C -0.757 173.869 174.700 -0.124 0.000 1.030 116 T CA -1.004 61.002 62.100 -0.156 0.000 1.020 116 T CB 1.201 69.899 68.868 -0.285 0.000 1.056 116 T HN 0.262 nan 8.240 nan 0.000 0.480 117 L N 2.741 123.872 121.223 -0.152 0.000 2.294 117 L HA 0.636 4.976 4.340 -0.000 0.000 0.283 117 L C -0.887 175.889 176.870 -0.157 0.000 1.015 117 L CA -0.602 54.165 54.840 -0.121 0.000 0.831 117 L CB 1.174 43.194 42.059 -0.065 0.000 1.217 117 L HN 0.689 nan 8.230 nan 0.000 0.420 118 V N 4.024 123.777 119.914 -0.267 0.000 2.439 118 V HA 0.562 4.681 4.120 -0.000 0.000 0.282 118 V C 0.105 176.062 176.094 -0.229 0.000 1.039 118 V CA -0.275 61.847 62.300 -0.295 0.000 0.913 118 V CB 1.655 33.157 31.823 -0.535 0.000 0.983 118 V HN 0.828 nan 8.190 nan 0.000 0.460 119 T N 6.623 121.146 114.554 -0.052 0.000 2.848 119 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 119 T C -0.627 174.134 174.700 0.101 0.000 0.995 119 T CA -0.387 61.732 62.100 0.032 0.000 0.970 119 T CB 1.122 70.022 68.868 0.055 0.000 0.976 119 T HN 0.352 nan 8.240 nan 0.000 0.441 120 L N 3.065 124.373 121.223 0.141 0.000 2.349 120 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 120 L C -0.326 176.664 176.870 0.200 0.000 0.996 120 L CA -0.798 54.146 54.840 0.174 0.000 0.825 120 L CB 1.960 44.124 42.059 0.174 0.000 1.243 120 L HN 0.490 nan 8.230 nan 0.000 0.412 121 Q N 2.967 122.877 119.800 0.182 0.000 2.330 121 Q HA 0.634 4.974 4.340 -0.000 0.000 0.269 121 Q C -1.611 174.495 176.000 0.177 0.000 1.022 121 Q CA -0.519 55.396 55.803 0.186 0.000 0.796 121 Q CB 2.022 30.847 28.738 0.146 0.000 1.271 121 Q HN 0.443 nan 8.270 nan 0.000 0.450 122 L N 5.272 126.617 121.223 0.205 0.000 2.324 122 L HA 0.455 4.794 4.340 -0.000 0.000 0.274 122 L C -1.210 175.757 176.870 0.162 0.000 1.012 122 L CA -0.265 54.679 54.840 0.173 0.000 0.859 122 L CB 0.901 43.075 42.059 0.191 0.000 1.224 122 L HN 0.539 nan 8.230 nan 0.000 0.429 123 L N 1.636 122.933 121.223 0.123 0.000 2.313 123 L HA 0.781 5.121 4.340 -0.000 0.000 0.283 123 L C -2.488 174.437 176.870 0.092 0.000 1.013 123 L CA -2.037 52.863 54.840 0.100 0.000 0.816 123 L CB 1.018 43.122 42.059 0.076 0.000 1.236 123 L HN 0.235 nan 8.230 nan 0.000 0.419 124 P HA 0.177 nan 4.420 nan 0.000 0.264 124 P C -0.651 176.697 177.300 0.081 0.000 1.193 124 P CA 0.074 63.221 63.100 0.078 0.000 0.763 124 P CB 1.218 32.957 31.700 0.065 0.000 0.810 125 V N 1.864 121.843 119.914 0.108 0.000 3.130 125 V HA 0.280 4.400 4.120 -0.000 0.000 0.310 125 V C 0.125 176.286 176.094 0.111 0.000 1.158 125 V CA -0.955 61.409 62.300 0.107 0.000 1.029 125 V CB 2.118 34.027 31.823 0.143 0.000 1.057 125 V HN 0.446 nan 8.190 nan 0.000 0.436 126 E N 0.582 120.818 120.200 0.060 0.000 2.351 126 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 126 E C 0.902 177.535 176.600 0.054 0.000 1.031 126 E CA 1.168 57.593 56.400 0.043 0.000 0.911 126 E CB 0.459 30.162 29.700 0.005 0.000 0.986 126 E HN 0.996 nan 8.360 nan 0.000 0.446 127 G N 2.753 111.617 108.800 0.106 0.000 2.796 127 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.198 127 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.198 127 G C 0.499 175.559 174.900 0.267 0.000 1.062 127 G CA -0.045 45.158 45.100 0.171 0.000 0.752 127 G HN 1.040 nan 8.290 nan 0.000 0.487 128 G N -1.415 107.555 108.800 0.284 0.000 2.492 128 G HA2 0.524 4.484 3.960 -0.000 0.000 0.065 128 G HA3 0.524 4.484 3.960 -0.000 0.000 0.065 128 G C -0.791 174.158 174.900 0.081 0.000 0.956 128 G CA 1.074 46.232 45.100 0.097 0.000 1.223 128 G HN 1.141 nan 8.290 nan 0.000 0.511 129 T N 0.640 115.151 114.554 -0.073 0.000 2.906 129 T HA 0.638 4.988 4.350 -0.000 0.000 0.295 129 T C -1.341 173.349 174.700 -0.016 0.000 1.061 129 T CA -0.402 61.697 62.100 -0.002 0.000 1.000 129 T CB 2.481 71.350 68.868 0.001 0.000 1.103 129 T HN 0.497 nan 8.240 nan 0.000 0.486 130 E N 1.881 122.136 120.200 0.093 0.000 2.145 130 E HA 0.472 4.821 4.350 -0.000 0.000 0.270 130 E C -1.395 175.273 176.600 0.113 0.000 0.906 130 E CA -0.808 55.663 56.400 0.118 0.000 0.761 130 E CB 1.008 30.794 29.700 0.142 0.000 1.116 130 E HN 0.313 nan 8.360 nan 0.000 0.408 131 L N 4.525 125.822 121.223 0.125 0.000 2.255 131 L HA 0.560 4.899 4.340 -0.000 0.000 0.289 131 L C -0.665 176.283 176.870 0.130 0.000 1.046 131 L CA 0.025 54.941 54.840 0.127 0.000 0.816 131 L CB 0.620 42.763 42.059 0.140 0.000 1.197 131 L HN 0.613 nan 8.230 nan 0.000 0.427 135 V N 3.178 123.189 119.914 0.162 0.000 2.349 135 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 135 V C -0.989 175.098 176.094 -0.012 0.000 1.014 135 V CA -0.648 61.681 62.300 0.050 0.000 0.826 135 V CB 1.492 33.387 31.823 0.121 0.000 1.009 135 V HN 0.816 nan 8.190 nan 0.000 0.431 136 D N 4.168 124.513 120.400 -0.092 0.000 2.313 136 D HA 0.358 4.998 4.640 -0.000 0.000 0.239 136 D C -0.369 175.834 176.300 -0.161 0.000 1.142 136 D CA 0.142 54.125 54.000 -0.030 0.000 0.847 136 D CB 1.320 42.120 40.800 0.001 0.000 1.082 136 D HN 0.405 nan 8.370 nan 0.000 0.480 137 Y N 0.418 120.746 120.300 0.046 0.000 2.334 137 Y HA 0.338 4.888 4.550 0.000 0.000 0.325 137 Y C 1.543 177.465 175.900 0.036 0.000 1.308 137 Y CA -0.808 57.319 58.100 0.045 0.000 1.389 137 Y CB 0.924 39.409 38.460 0.043 0.000 1.328 137 Y HN 0.410 nan 8.280 nan 0.000 0.532 138 A N 0.289 123.214 122.820 0.175 0.000 1.832 138 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 138 A C 1.098 178.743 177.584 0.101 0.000 1.204 138 A CA 1.731 53.832 52.037 0.106 0.000 0.606 138 A CB -0.968 18.084 19.000 0.086 0.000 0.849 138 A HN 0.722 nan 8.150 nan 0.000 0.445 139 T N -5.073 109.545 114.554 0.106 0.000 2.938 139 T HA 0.562 4.911 4.350 -0.000 0.000 0.285 139 T C -2.534 172.205 174.700 0.065 0.000 1.028 139 T CA -1.594 60.548 62.100 0.071 0.000 1.005 139 T CB 1.546 70.444 68.868 0.050 0.000 1.157 139 T HN -0.062 nan 8.240 nan 0.000 0.550 140 P HA 0.041 nan 4.420 nan 0.000 0.233 140 P C 1.273 178.558 177.300 -0.025 0.000 1.167 140 P CA 0.402 63.505 63.100 0.006 0.000 0.770 140 P CB 0.137 31.840 31.700 0.004 0.000 0.837 141 E N -0.686 119.507 120.200 -0.012 0.000 2.400 141 E HA 0.083 4.432 4.350 -0.000 0.000 0.195 141 E C 1.587 178.167 176.600 -0.035 0.000 1.012 141 E CA 0.567 56.951 56.400 -0.026 0.000 0.875 141 E CB -0.711 28.984 29.700 -0.009 0.000 0.859 141 E HN 0.092 nan 8.360 nan 0.000 0.498 142 A N 2.108 124.926 122.820 -0.004 0.000 2.016 142 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 142 A C 2.252 179.749 177.584 -0.145 0.000 1.162 142 A CA 0.768 52.825 52.037 0.034 0.000 0.662 142 A CB -0.443 18.654 19.000 0.161 0.000 0.812 142 A HN 0.063 nan 8.150 nan 0.000 0.450 143 R N -0.191 120.141 120.500 -0.280 0.000 2.307 143 R HA -0.064 4.275 4.340 -0.000 0.000 0.199 143 R C 0.218 176.273 176.300 -0.409 0.000 1.000 143 R CA 1.149 56.833 56.100 -0.694 0.000 1.023 143 R CB -0.168 29.900 30.300 -0.387 0.000 0.908 143 R HN 0.425 nan 8.270 nan 0.000 0.473 144 D N 0.288 120.559 120.400 -0.215 0.000 2.202 144 D HA 0.034 4.674 4.640 -0.000 0.000 0.214 144 D C 1.663 177.900 176.300 -0.105 0.000 0.967 144 D CA 1.312 55.233 54.000 -0.131 0.000 0.871 144 D CB -0.384 40.370 40.800 -0.077 0.000 1.020 144 D HN 0.178 nan 8.370 nan 0.000 0.474 145 A N 0.822 123.591 122.820 -0.084 0.000 2.139 145 A HA -0.137 4.182 4.320 -0.000 0.000 0.221 145 A C 2.287 179.835 177.584 -0.059 0.000 1.159 145 A CA 1.098 53.103 52.037 -0.054 0.000 0.662 145 A CB -0.545 18.437 19.000 -0.030 0.000 0.796 145 A HN 0.156 nan 8.150 nan 0.000 0.463 146 V N -1.298 118.557 119.914 -0.099 0.000 2.535 146 V HA 0.209 4.328 4.120 -0.000 0.000 0.246 146 V C 1.532 177.599 176.094 -0.044 0.000 1.045 146 V CA 0.801 63.056 62.300 -0.074 0.000 1.058 146 V CB -1.364 30.371 31.823 -0.148 0.000 0.689 146 V HN 1.324 nan 8.190 nan 0.000 0.461 147 A N 0.294 123.076 122.820 -0.063 0.000 2.060 147 A HA -0.126 4.194 4.320 -0.000 0.000 0.267 147 A C 1.621 179.217 177.584 0.021 0.000 1.378 147 A CA 0.824 52.844 52.037 -0.027 0.000 0.733 147 A CB -1.483 17.503 19.000 -0.022 0.000 1.188 147 A HN 1.301 nan 8.150 nan 0.000 0.311 148 A N 1.792 124.640 122.820 0.046 0.000 1.984 148 A HA -0.242 4.077 4.320 -0.000 0.000 0.224 148 A C 2.635 180.296 177.584 0.127 0.000 1.256 148 A CA 3.042 55.158 52.037 0.131 0.000 0.679 148 A CB -1.393 17.652 19.000 0.075 0.000 0.829 148 A HN 2.152 nan 8.150 nan 0.000 0.483 149 S N 0.114 115.853 115.700 0.065 0.000 2.381 149 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 149 S C 1.303 175.936 174.600 0.056 0.000 1.052 149 S CA 1.175 59.407 58.200 0.053 0.000 1.068 149 S CB -0.880 62.335 63.200 0.025 0.000 0.918 149 S HN 1.191 nan 8.310 nan 0.000 0.448 153 T N 0.334 114.885 114.554 -0.005 0.000 2.781 153 T HA 0.062 4.411 4.350 -0.000 0.000 0.252 153 T C 1.022 175.688 174.700 -0.057 0.000 1.039 153 T CA 0.864 62.953 62.100 -0.019 0.000 1.147 153 T CB -0.194 68.665 68.868 -0.015 0.000 0.865 153 T HN 0.430 nan 8.240 nan 0.000 0.423 157 E N 0.917 121.081 120.200 -0.061 0.000 2.085 157 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 157 E C 1.759 178.313 176.600 -0.076 0.000 0.994 157 E CA 1.505 57.836 56.400 -0.116 0.000 0.801 157 E CB 0.043 29.676 29.700 -0.111 0.000 0.743 157 E HN 0.208 nan 8.360 nan 0.000 0.453 158 A N -0.121 122.717 122.820 0.031 0.000 1.968 158 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 158 A C 1.726 179.602 177.584 0.486 0.000 1.169 158 A CA 1.017 53.215 52.037 0.268 0.000 0.638 158 A CB -0.580 18.469 19.000 0.081 0.000 0.812 158 A HN 0.362 nan 8.150 nan 0.000 0.446 159 Y N -0.451 120.049 120.300 0.333 0.000 2.373 159 Y HA 0.001 4.550 4.550 -0.000 0.000 0.293 159 Y C 2.422 178.456 175.900 0.225 0.000 1.129 159 Y CA 0.805 59.107 58.100 0.336 0.000 1.226 159 Y CB -0.576 38.021 38.460 0.229 0.000 1.000 159 Y HN 0.309 nan 8.280 nan 0.000 0.549 160 R N -0.603 120.033 120.500 0.228 0.000 2.073 160 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 160 R C 1.909 178.279 176.300 0.117 0.000 1.134 160 R CA 1.785 57.928 56.100 0.072 0.000 0.952 160 R CB -0.342 29.905 30.300 -0.088 0.000 0.850 160 R HN 0.444 nan 8.270 nan 0.000 0.433 161 H N -0.336 118.858 119.070 0.207 0.000 2.289 161 H HA -0.192 4.364 4.556 -0.001 0.000 0.296 161 H C 1.946 177.437 175.328 0.272 0.000 1.091 161 H CA 1.627 57.812 56.048 0.227 0.000 1.274 161 H CB -0.083 29.864 29.762 0.309 0.000 1.364 161 H HN 0.117 nan 8.280 nan 0.000 0.490 162 L N 1.083 122.582 121.223 0.460 0.000 2.127 162 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 162 L C 1.420 178.338 176.870 0.080 0.000 1.089 162 L CA 1.684 56.570 54.840 0.077 0.000 0.757 162 L CB -0.456 41.381 42.059 -0.370 0.000 0.899 162 L HN 0.253 nan 8.230 nan 0.000 0.434 163 D N -0.593 119.933 120.400 0.211 0.000 2.084 163 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 163 D C 1.291 177.652 176.300 0.103 0.000 0.990 163 D CA 1.042 55.139 54.000 0.163 0.000 0.826 163 D CB -0.305 40.566 40.800 0.119 0.000 0.971 163 D HN 0.199 nan 8.370 nan 0.000 0.453 167 A N 0.803 123.636 122.820 0.022 0.000 1.902 167 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 167 A C 2.271 179.869 177.584 0.024 0.000 1.181 167 A CA 2.033 54.085 52.037 0.026 0.000 0.623 167 A CB -0.522 18.499 19.000 0.034 0.000 0.818 167 A HN 0.396 nan 8.150 nan 0.000 0.443 168 A N -0.686 122.153 122.820 0.031 0.000 2.024 168 A HA 0.090 4.410 4.320 -0.000 0.000 0.220 168 A C 1.016 178.614 177.584 0.023 0.000 1.164 168 A CA 0.712 52.768 52.037 0.032 0.000 0.643 168 A CB -0.547 18.479 19.000 0.045 0.000 0.806 168 A HN 0.439 nan 8.150 nan 0.000 0.451 169 L N 1.018 122.251 121.223 0.016 0.000 2.268 169 L HA 0.483 4.822 4.340 -0.000 0.000 0.289 169 L C -0.229 176.646 176.870 0.009 0.000 1.064 169 L CA -0.436 54.411 54.840 0.011 0.000 0.824 169 L CB 0.540 42.601 42.059 0.003 0.000 1.202 169 L HN 0.588 nan 8.230 nan 0.000 0.433 170 E N 0.000 120.206 120.200 0.011 0.000 2.725 170 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 170 E CA 0.000 56.406 56.400 0.010 0.000 0.976 170 E CB 0.000 29.707 29.700 0.011 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440