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 2ost_1_D DATA FIRST_RESID 2 DATA SEQUENCE STKLKGDIAQ QAAIMRALKM GWGVLKPLGD RLSYDLVFDV EGILLKVQVK DATA SEQUENCE SSWKSEKTGN YVVDNRXXXX XXXXXXXXXX XGNDFDFAVA YVEELELFYV DATA SEQUENCE FPVDVFISYG SEIHLVETDK RQRKPRSFGY REAWHLILQK GAAQKETS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.226 58.200 0.044 0.000 1.107 2 S CB 0.000 63.223 63.200 0.039 0.000 0.593 3 T N 1.261 115.861 114.554 0.076 0.000 3.227 3 T HA 0.142 4.492 4.350 0.000 0.000 0.257 3 T C 1.961 176.719 174.700 0.096 0.000 1.162 3 T CA 0.987 63.148 62.100 0.101 0.000 1.051 3 T CB -0.420 68.539 68.868 0.151 0.000 0.953 3 T HN 0.826 nan 8.240 nan 0.000 0.535 4 K N 1.341 121.786 120.400 0.075 0.000 2.160 4 K HA -0.016 4.304 4.320 0.000 0.000 0.206 4 K C 2.065 178.702 176.600 0.062 0.000 1.047 4 K CA 1.631 57.956 56.287 0.064 0.000 0.930 4 K CB -1.307 31.222 32.500 0.048 0.000 0.720 4 K HN 0.502 nan 8.250 nan 0.000 0.450 5 L N 0.423 121.683 121.223 0.062 0.000 2.017 5 L HA -0.102 4.238 4.340 0.000 0.000 0.208 5 L C 2.963 179.877 176.870 0.074 0.000 1.073 5 L CA 3.294 58.170 54.840 0.060 0.000 0.745 5 L CB -0.755 41.337 42.059 0.056 0.000 0.894 5 L HN 0.464 nan 8.230 nan 0.000 0.432 6 K N -0.246 120.209 120.400 0.091 0.000 2.044 6 K HA -0.122 4.198 4.320 0.000 0.000 0.210 6 K C 2.116 178.780 176.600 0.107 0.000 1.049 6 K CA 1.765 58.118 56.287 0.109 0.000 0.927 6 K CB -2.264 30.316 32.500 0.132 0.000 0.713 6 K HN 0.645 nan 8.250 nan 0.000 0.443 7 G N 1.383 110.238 108.800 0.092 0.000 2.446 7 G HA2 -0.317 3.644 3.960 0.000 0.000 0.217 7 G HA3 -0.317 3.644 3.960 0.000 0.000 0.217 7 G C 1.559 176.499 174.900 0.067 0.000 1.168 7 G CA 1.147 46.293 45.100 0.078 0.000 0.771 7 G HN 0.584 nan 8.290 nan 0.000 0.551 8 D N 0.755 121.190 120.400 0.058 0.000 2.133 8 D HA -0.116 4.524 4.640 0.000 0.000 0.195 8 D C 2.539 178.863 176.300 0.041 0.000 0.997 8 D CA 0.788 54.814 54.000 0.044 0.000 0.840 8 D CB -0.254 40.570 40.800 0.039 0.000 0.947 8 D HN 0.430 nan 8.370 nan 0.000 0.452 9 I N 0.997 121.601 120.570 0.057 0.000 2.315 9 I HA -0.206 3.964 4.170 0.000 0.000 0.248 9 I C 2.515 178.627 176.117 -0.010 0.000 1.117 9 I CA 0.954 62.285 61.300 0.053 0.000 1.404 9 I CB -0.268 37.797 38.000 0.108 0.000 1.071 9 I HN -0.093 nan 8.210 nan 0.000 0.419 10 A N 0.260 123.100 122.820 0.033 0.000 1.902 10 A HA -0.294 4.026 4.320 0.000 0.000 0.217 10 A C 2.356 179.942 177.584 0.003 0.000 1.181 10 A CA 1.995 54.005 52.037 -0.046 0.000 0.623 10 A CB -0.734 18.350 19.000 0.140 0.000 0.818 10 A HN 0.505 nan 8.150 nan 0.000 0.443 11 Q N -1.218 118.609 119.800 0.045 0.000 2.050 11 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 11 Q C 2.173 178.194 176.000 0.036 0.000 0.980 11 Q CA 1.619 57.457 55.803 0.058 0.000 0.840 11 Q CB -0.132 28.632 28.738 0.043 0.000 0.898 11 Q HN 0.602 nan 8.270 nan 0.000 0.424 12 Q N -0.313 119.489 119.800 0.004 0.000 2.224 12 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 12 Q C 1.866 177.844 176.000 -0.037 0.000 0.970 12 Q CA 1.288 57.085 55.803 -0.011 0.000 0.865 12 Q CB -0.356 28.377 28.738 -0.009 0.000 0.922 12 Q HN 0.473 nan 8.270 nan 0.000 0.445 13 A N 1.076 123.849 122.820 -0.078 0.000 1.873 13 A HA -0.042 4.278 4.320 0.000 0.000 0.215 13 A C 2.343 179.946 177.584 0.032 0.000 1.186 13 A CA 1.814 53.799 52.037 -0.087 0.000 0.616 13 A CB -0.711 17.979 19.000 -0.516 0.000 0.823 13 A HN 0.350 nan 8.150 nan 0.000 0.442 14 A N 0.164 123.029 122.820 0.075 0.000 1.865 14 A HA -0.139 4.182 4.320 0.000 0.000 0.217 14 A C 2.112 179.634 177.584 -0.103 0.000 1.191 14 A CA 1.638 53.605 52.037 -0.116 0.000 0.623 14 A CB -0.771 18.247 19.000 0.029 0.000 0.826 14 A HN 0.487 nan 8.150 nan 0.000 0.444 15 I N -1.192 119.375 120.570 -0.006 0.000 2.145 15 I HA -0.357 3.813 4.170 0.000 0.000 0.244 15 I C 2.679 178.692 176.117 -0.173 0.000 1.075 15 I CA 2.221 63.502 61.300 -0.031 0.000 1.332 15 I CB -0.297 37.710 38.000 0.012 0.000 1.033 15 I HN 0.495 nan 8.210 nan 0.000 0.410 16 M N 0.653 120.153 119.600 -0.165 0.000 2.108 16 M HA -0.183 4.297 4.480 0.000 0.000 0.261 16 M C 2.209 178.294 176.300 -0.359 0.000 1.066 16 M CA 1.806 56.980 55.300 -0.210 0.000 1.107 16 M CB -0.380 32.136 32.600 -0.140 0.000 1.356 16 M HN -0.019 nan 8.290 nan 0.000 0.406 17 R N 0.493 120.712 120.500 -0.468 0.000 2.081 17 R HA 0.041 4.381 4.340 0.000 0.000 0.235 17 R C 2.324 177.999 176.300 -1.041 0.000 1.131 17 R CA 1.611 57.231 56.100 -0.800 0.000 0.960 17 R CB -1.956 27.669 30.300 -1.126 0.000 0.856 17 R HN 0.569 nan 8.270 nan 0.000 0.436 18 A N 1.410 123.650 122.820 -0.968 0.000 1.902 18 A HA -0.098 4.223 4.320 0.000 0.000 0.217 18 A C 2.399 179.509 177.584 -0.791 0.000 1.181 18 A CA 1.229 52.629 52.037 -1.060 0.000 0.623 18 A CB -0.591 17.758 19.000 -1.086 0.000 0.818 18 A HN 0.208 nan 8.150 nan 0.000 0.443 19 L N -0.879 120.035 121.223 -0.515 0.000 2.141 19 L HA -0.118 4.222 4.340 0.000 0.000 0.209 19 L C 2.315 178.942 176.870 -0.404 0.000 1.094 19 L CA 0.961 55.586 54.840 -0.358 0.000 0.763 19 L CB -0.414 41.506 42.059 -0.232 0.000 0.908 19 L HN 0.187 nan 8.230 nan 0.000 0.437 20 K N 0.159 120.269 120.400 -0.483 0.000 2.280 20 K HA -0.039 4.281 4.320 0.000 0.000 0.202 20 K C 1.505 177.791 176.600 -0.524 0.000 1.047 20 K CA 1.250 57.269 56.287 -0.446 0.000 0.942 20 K CB -0.037 32.194 32.500 -0.449 0.000 0.739 20 K HN 0.387 nan 8.250 nan 0.000 0.457 21 M N -0.698 118.434 119.600 -0.780 0.000 2.484 21 M HA 0.139 4.619 4.480 0.000 0.000 0.307 21 M C 0.470 176.324 176.300 -0.743 0.000 1.149 21 M CA 0.043 54.825 55.300 -0.865 0.000 0.972 21 M CB 1.014 32.794 32.600 -1.367 0.000 1.400 21 M HN 0.240 nan 8.290 nan 0.000 0.508 22 G N 0.016 108.529 108.800 -0.479 0.000 2.155 22 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 22 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 22 G C -0.340 174.545 174.900 -0.026 0.000 0.983 22 G CA -0.189 44.786 45.100 -0.207 0.000 0.676 22 G HN 0.465 nan 8.290 nan 0.000 0.528 23 W N 0.189 121.380 121.300 -0.181 0.000 2.086 23 W HA 0.653 5.313 4.660 0.001 0.000 0.355 23 W C 0.976 177.424 176.519 -0.118 0.000 1.313 23 W CA -0.651 56.603 57.345 -0.151 0.000 1.358 23 W CB -0.146 29.181 29.460 -0.222 0.000 1.166 23 W HN 0.430 nan 8.180 nan 0.000 0.630 24 G N 0.061 108.979 108.800 0.196 0.000 2.425 24 G HA2 0.540 4.500 3.960 0.000 0.000 0.302 24 G HA3 0.540 4.500 3.960 0.000 0.000 0.302 24 G C -1.500 173.508 174.900 0.179 0.000 1.159 24 G CA -0.561 44.613 45.100 0.124 0.000 0.865 24 G HN 0.218 nan 8.290 nan 0.000 0.515 25 V N 1.749 121.752 119.914 0.148 0.000 2.588 25 V HA 0.509 4.630 4.120 0.000 0.000 0.304 25 V C -0.749 175.434 176.094 0.148 0.000 1.042 25 V CA -0.791 61.643 62.300 0.223 0.000 0.877 25 V CB 1.502 33.435 31.823 0.183 0.000 0.996 25 V HN 0.505 nan 8.190 nan 0.000 0.425 26 L N 4.064 125.377 121.223 0.151 0.000 2.362 26 L HA 0.852 5.192 4.340 0.000 0.000 0.271 26 L C 0.138 177.058 176.870 0.084 0.000 1.002 26 L CA -0.508 54.390 54.840 0.096 0.000 0.818 26 L CB 1.834 43.944 42.059 0.086 0.000 1.298 26 L HN 0.805 nan 8.230 nan 0.000 0.420 27 K N 2.771 123.204 120.400 0.055 0.000 2.545 27 K HA 0.798 5.118 4.320 0.000 0.000 0.252 27 K C -2.693 173.907 176.600 -0.000 0.000 0.948 27 K CA -1.387 54.917 56.287 0.028 0.000 0.827 27 K CB 0.682 33.196 32.500 0.024 0.000 1.128 27 K HN 0.534 nan 8.250 nan 0.000 0.429 28 P HA 0.276 nan 4.420 nan 0.000 0.271 28 P C -0.505 176.755 177.300 -0.067 0.000 1.216 28 P CA -0.405 62.647 63.100 -0.080 0.000 0.771 28 P CB 0.480 32.054 31.700 -0.210 0.000 0.864 29 L N 2.310 123.503 121.223 -0.050 0.000 2.360 29 L HA 0.479 4.819 4.340 0.000 0.000 0.276 29 L C 1.317 178.158 176.870 -0.049 0.000 1.121 29 L CA 0.107 54.924 54.840 -0.038 0.000 0.845 29 L CB -0.363 41.682 42.059 -0.024 0.000 1.143 29 L HN 0.831 nan 8.230 nan 0.000 0.452 30 G N 3.299 112.073 108.800 -0.042 0.000 2.855 30 G HA2 -0.241 3.719 3.960 0.000 0.000 0.352 30 G HA3 -0.241 3.719 3.960 0.000 0.000 0.352 30 G C -0.538 174.325 174.900 -0.062 0.000 1.415 30 G CA -0.381 44.694 45.100 -0.042 0.000 0.871 30 G HN 0.793 nan 8.290 nan 0.000 0.543 31 D N 0.459 120.827 120.400 -0.053 0.000 3.008 31 D HA 0.539 5.179 4.640 0.000 0.000 0.312 31 D C 1.863 178.126 176.300 -0.062 0.000 1.361 31 D CA 0.706 54.667 54.000 -0.064 0.000 0.858 31 D CB 0.298 41.074 40.800 -0.040 0.000 1.098 31 D HN 0.769 nan 8.370 nan 0.000 0.482 32 R N 0.106 120.561 120.500 -0.075 0.000 2.173 32 R HA 0.233 4.573 4.340 0.000 0.000 0.208 32 R C 0.978 177.229 176.300 -0.081 0.000 1.035 32 R CA 0.562 56.626 56.100 -0.060 0.000 1.004 32 R CB -0.787 29.483 30.300 -0.049 0.000 0.917 32 R HN 0.252 nan 8.270 nan 0.000 0.462 33 L N 1.102 122.231 121.223 -0.156 0.000 2.456 33 L HA 0.201 4.541 4.340 0.000 0.000 0.257 33 L C 1.563 178.330 176.870 -0.171 0.000 1.162 33 L CA 0.099 54.803 54.840 -0.226 0.000 0.808 33 L CB 1.706 43.446 42.059 -0.531 0.000 1.136 33 L HN 0.406 nan 8.230 nan 0.000 0.466 34 S N -0.811 114.851 115.700 -0.064 0.000 2.593 34 S HA 0.054 4.524 4.470 0.000 0.000 0.217 34 S C -0.138 174.529 174.600 0.112 0.000 0.966 34 S CA -0.289 57.964 58.200 0.089 0.000 0.914 34 S CB -0.401 62.918 63.200 0.198 0.000 0.776 34 S HN 0.516 nan 8.310 nan 0.000 0.523 35 Y N -1.791 118.445 120.300 -0.106 0.000 2.576 35 Y HA 0.748 5.298 4.550 0.000 0.000 0.346 35 Y C 0.018 175.813 175.900 -0.176 0.000 1.018 35 Y CA -1.520 56.439 58.100 -0.236 0.000 1.050 35 Y CB 0.566 38.851 38.460 -0.291 0.000 1.280 35 Y HN -0.199 nan 8.280 nan 0.000 0.474 36 D N 0.683 121.025 120.400 -0.096 0.000 2.324 36 D HA 0.166 4.806 4.640 0.000 0.000 0.212 36 D C -0.309 175.959 176.300 -0.053 0.000 0.984 36 D CA 1.182 55.121 54.000 -0.101 0.000 0.885 36 D CB 0.738 41.492 40.800 -0.077 0.000 0.996 36 D HN 0.345 nan 8.370 nan 0.000 0.505 37 L N -0.349 120.860 121.223 -0.025 0.000 2.409 37 L HA 0.465 4.805 4.340 0.000 0.000 0.255 37 L C -1.289 175.510 176.870 -0.118 0.000 1.027 37 L CA -1.186 53.625 54.840 -0.049 0.000 0.834 37 L CB 2.620 44.608 42.059 -0.118 0.000 1.426 37 L HN -0.259 nan 8.230 nan 0.000 0.411 38 V N 1.399 121.236 119.914 -0.128 0.000 2.668 38 V HA 0.624 4.744 4.120 0.000 0.000 0.304 38 V C -1.541 174.523 176.094 -0.049 0.000 1.071 38 V CA -0.366 61.800 62.300 -0.224 0.000 0.894 38 V CB 1.595 33.345 31.823 -0.122 0.000 1.008 38 V HN 0.442 nan 8.190 nan 0.000 0.425 39 F N 4.231 124.155 119.950 -0.045 0.000 2.404 39 F HA 0.499 5.026 4.527 0.000 0.000 0.339 39 F C 0.577 176.310 175.800 -0.110 0.000 1.105 39 F CA -1.167 56.811 58.000 -0.037 0.000 1.087 39 F CB 1.137 40.106 39.000 -0.052 0.000 1.143 39 F HN 0.558 nan 8.300 nan 0.000 0.491 40 D N 3.285 123.774 120.400 0.148 0.000 2.441 40 D HA 0.218 4.858 4.640 0.000 0.000 0.221 40 D C -0.912 175.352 176.300 -0.060 0.000 1.156 40 D CA -0.055 53.962 54.000 0.028 0.000 0.896 40 D CB 0.621 41.454 40.800 0.054 0.000 1.028 40 D HN 0.191 nan 8.370 nan 0.000 0.509 41 V N 4.907 124.679 119.914 -0.237 0.000 2.353 41 V HA 0.098 4.218 4.120 0.000 0.000 0.264 41 V C 0.911 176.903 176.094 -0.169 0.000 1.049 41 V CA -0.577 61.462 62.300 -0.434 0.000 0.896 41 V CB 0.356 31.743 31.823 -0.727 0.000 1.025 41 V HN 0.615 nan 8.190 nan 0.000 0.475 42 E N 3.853 124.022 120.200 -0.051 0.000 2.604 42 E HA -0.347 4.003 4.350 0.000 0.000 0.255 42 E C 1.278 177.868 176.600 -0.016 0.000 1.164 42 E CA 0.705 57.103 56.400 -0.003 0.000 0.737 42 E CB -1.418 28.285 29.700 0.006 0.000 1.317 42 E HN 1.370 nan 8.360 nan 0.000 0.417 43 G N -0.740 108.046 108.800 -0.024 0.000 2.391 43 G HA2 -0.217 3.743 3.960 0.000 0.000 0.204 43 G HA3 -0.217 3.743 3.960 0.000 0.000 0.204 43 G C 0.166 175.045 174.900 -0.034 0.000 1.012 43 G CA -0.114 44.974 45.100 -0.019 0.000 0.651 43 G HN 0.188 nan 8.290 nan 0.000 0.494 44 I N 2.821 123.357 120.570 -0.057 0.000 2.416 44 I HA 0.372 4.542 4.170 0.000 0.000 0.288 44 I C 0.721 176.790 176.117 -0.081 0.000 1.051 44 I CA -0.492 60.769 61.300 -0.064 0.000 1.375 44 I CB 0.872 38.831 38.000 -0.068 0.000 1.407 44 I HN 0.113 nan 8.210 nan 0.000 0.516 45 L N 6.838 128.020 121.223 -0.068 0.000 2.261 45 L HA 0.332 4.672 4.340 0.000 0.000 0.289 45 L C -0.622 176.180 176.870 -0.112 0.000 1.059 45 L CA -0.599 54.194 54.840 -0.078 0.000 0.816 45 L CB 0.660 42.679 42.059 -0.066 0.000 1.191 45 L HN 0.240 nan 8.230 nan 0.000 0.431 46 L N 4.220 125.366 121.223 -0.128 0.000 2.305 46 L HA 0.428 4.768 4.340 0.000 0.000 0.284 46 L C 0.249 176.955 176.870 -0.273 0.000 1.013 46 L CA -0.625 54.130 54.840 -0.142 0.000 0.819 46 L CB 1.456 43.491 42.059 -0.041 0.000 1.227 46 L HN 0.525 nan 8.230 nan 0.000 0.417 47 K N 1.591 121.771 120.400 -0.366 0.000 2.336 47 K HA 0.455 4.775 4.320 0.000 0.000 0.262 47 K C -0.389 175.949 176.600 -0.436 0.000 0.992 47 K CA -0.065 55.891 56.287 -0.552 0.000 0.927 47 K CB 1.197 33.220 32.500 -0.795 0.000 0.956 47 K HN 0.350 nan 8.250 nan 0.000 0.495 48 V N 1.527 121.157 119.914 -0.474 0.000 2.852 48 V HA 0.162 4.282 4.120 0.000 0.000 0.300 48 V C -1.819 174.002 176.094 -0.456 0.000 1.205 48 V CA -0.683 61.328 62.300 -0.482 0.000 0.940 48 V CB 1.985 33.447 31.823 -0.600 0.000 1.047 48 V HN 0.802 nan 8.190 nan 0.000 0.429 49 Q N 4.025 123.451 119.800 -0.623 0.000 2.243 49 Q HA 0.714 5.054 4.340 0.000 0.000 0.252 49 Q C -1.324 174.545 176.000 -0.219 0.000 0.909 49 Q CA -0.309 55.202 55.803 -0.486 0.000 0.922 49 Q CB 1.940 30.225 28.738 -0.756 0.000 1.215 49 Q HN 0.761 nan 8.270 nan 0.000 0.427 50 V N 5.249 125.110 119.914 -0.088 0.000 2.357 50 V HA 0.547 4.667 4.120 0.000 0.000 0.284 50 V C -0.517 175.620 176.094 0.071 0.000 1.018 50 V CA -0.802 61.520 62.300 0.037 0.000 0.841 50 V CB 1.206 33.073 31.823 0.074 0.000 0.991 50 V HN 0.674 nan 8.190 nan 0.000 0.437 51 K N 2.737 123.210 120.400 0.121 0.000 2.371 51 K HA 0.630 4.950 4.320 0.000 0.000 0.251 51 K C -0.267 176.399 176.600 0.109 0.000 0.934 51 K CA -0.434 55.912 56.287 0.099 0.000 0.798 51 K CB 2.453 35.018 32.500 0.108 0.000 1.204 51 K HN 0.752 nan 8.250 nan 0.000 0.427 52 S N -0.203 115.517 115.700 0.033 0.000 2.654 52 S HA 0.614 5.084 4.470 0.000 0.000 0.283 52 S C 0.124 174.617 174.600 -0.178 0.000 1.180 52 S CA -0.651 57.553 58.200 0.007 0.000 1.021 52 S CB 1.251 64.482 63.200 0.051 0.000 1.018 52 S HN 0.567 nan 8.310 nan 0.000 0.532 53 S N 0.070 115.660 115.700 -0.182 0.000 2.568 53 S HA 0.824 5.294 4.470 0.000 0.000 0.302 53 S C -1.091 173.432 174.600 -0.128 0.000 1.082 53 S CA -1.031 56.988 58.200 -0.302 0.000 1.009 53 S CB 0.369 63.469 63.200 -0.167 0.000 1.069 53 S HN 0.976 nan 8.310 nan 0.000 0.500 54 W N -0.540 120.813 121.300 0.089 0.000 2.706 54 W HA 0.828 5.488 4.660 0.000 0.000 0.346 54 W C -0.058 176.569 176.519 0.180 0.000 1.071 54 W CA -1.314 56.100 57.345 0.115 0.000 1.206 54 W CB -0.186 29.312 29.460 0.064 0.000 1.413 54 W HN 0.880 nan 8.180 nan 0.000 0.542 55 K N 1.199 121.877 120.400 0.463 0.000 2.350 55 K HA 0.434 4.754 4.320 0.000 0.000 0.279 55 K C 0.261 176.941 176.600 0.132 0.000 1.027 55 K CA -0.173 56.245 56.287 0.218 0.000 0.969 55 K CB 0.537 33.108 32.500 0.117 0.000 0.954 55 K HN 0.760 nan 8.250 nan 0.000 0.474 56 S N 1.255 116.972 115.700 0.028 0.000 2.549 56 S HA 0.035 4.505 4.470 0.000 0.000 0.283 56 S C 0.970 175.572 174.600 0.003 0.000 1.320 56 S CA -0.020 58.209 58.200 0.047 0.000 1.058 56 S CB 0.363 63.594 63.200 0.053 0.000 0.882 56 S HN 0.710 nan 8.310 nan 0.000 0.498 57 E N 3.612 123.816 120.200 0.007 0.000 2.017 57 E HA -0.135 4.215 4.350 0.000 0.000 0.193 57 E C 2.497 179.090 176.600 -0.011 0.000 0.997 57 E CA 1.686 58.080 56.400 -0.010 0.000 0.804 57 E CB -0.297 29.392 29.700 -0.018 0.000 0.757 57 E HN 0.796 nan 8.360 nan 0.000 0.448 58 K N 0.942 121.339 120.400 -0.004 0.000 1.979 58 K HA -0.034 4.286 4.320 0.000 0.000 0.213 58 K C 1.608 178.199 176.600 -0.015 0.000 1.036 58 K CA 1.474 57.756 56.287 -0.008 0.000 0.954 58 K CB -1.271 31.227 32.500 -0.003 0.000 0.743 58 K HN 0.148 nan 8.250 nan 0.000 0.443 59 T N -0.348 114.199 114.554 -0.012 0.000 2.868 59 T HA 0.429 4.779 4.350 0.000 0.000 0.292 59 T C 0.904 175.573 174.700 -0.052 0.000 1.028 59 T CA 0.117 62.203 62.100 -0.023 0.000 1.059 59 T CB 0.798 69.658 68.868 -0.014 0.000 0.991 59 T HN 0.525 nan 8.240 nan 0.000 0.531 60 G N 4.007 112.768 108.800 -0.065 0.000 3.401 60 G HA2 0.236 4.196 3.960 0.000 0.000 0.251 60 G HA3 0.236 4.196 3.960 0.000 0.000 0.251 60 G C 0.044 174.827 174.900 -0.195 0.000 0.960 60 G CA -0.438 44.591 45.100 -0.119 0.000 1.900 60 G HN 0.624 nan 8.290 nan 0.000 0.645 61 N N -0.427 118.137 118.700 -0.226 0.000 2.577 61 N HA 0.579 5.319 4.740 0.000 0.000 0.285 61 N C -1.422 173.858 175.510 -0.385 0.000 1.309 61 N CA -0.604 52.316 53.050 -0.217 0.000 0.798 61 N CB 1.374 39.873 38.487 0.019 0.000 1.463 61 N HN 0.115 nan 8.380 nan 0.000 0.518 62 Y N -0.759 119.591 120.300 0.083 0.000 2.446 62 Y HA 0.615 5.166 4.550 0.000 0.000 0.345 62 Y C -0.101 175.778 175.900 -0.035 0.000 0.984 62 Y CA -0.911 57.215 58.100 0.042 0.000 1.058 62 Y CB 1.816 40.284 38.460 0.013 0.000 1.220 62 Y HN 0.097 nan 8.280 nan 0.000 0.455 63 V N 3.988 123.942 119.914 0.067 0.000 2.735 63 V HA 0.818 4.938 4.120 0.000 0.000 0.310 63 V C -1.718 174.180 176.094 -0.326 0.000 1.061 63 V CA -0.762 61.427 62.300 -0.184 0.000 0.913 63 V CB 2.093 33.754 31.823 -0.271 0.000 1.005 63 V HN 0.618 nan 8.190 nan 0.000 0.428 64 V N 5.372 125.079 119.914 -0.345 0.000 2.638 64 V HA 0.660 4.780 4.120 0.000 0.000 0.306 64 V C -0.974 174.942 176.094 -0.296 0.000 1.052 64 V CA -0.295 61.787 62.300 -0.363 0.000 0.885 64 V CB 1.986 33.694 31.823 -0.192 0.000 0.999 64 V HN 1.113 nan 8.190 nan 0.000 0.424 65 D N 5.029 125.272 120.400 -0.262 0.000 2.181 65 D HA 0.502 5.142 4.640 0.000 0.000 0.248 65 D C -0.642 175.623 176.300 -0.058 0.000 1.020 65 D CA -0.357 53.565 54.000 -0.130 0.000 0.891 65 D CB 1.346 42.139 40.800 -0.012 0.000 1.187 65 D HN 0.803 nan 8.370 nan 0.000 0.443 66 N N 2.592 121.261 118.700 -0.052 0.000 2.295 66 N HA 0.446 5.186 4.740 0.000 0.000 0.293 66 N C -0.976 174.558 175.510 0.040 0.000 1.040 66 N CA -0.850 52.233 53.050 0.055 0.000 0.840 66 N CB 2.615 41.167 38.487 0.109 0.000 1.468 66 N HN 0.417 nan 8.380 nan 0.000 0.478 84 N N 1.938 120.626 118.700 -0.019 0.000 2.353 84 N HA 0.352 5.092 4.740 0.000 0.000 0.248 84 N C 0.222 175.744 175.510 0.020 0.000 1.240 84 N CA 0.996 54.043 53.050 -0.005 0.000 0.862 84 N CB 0.505 38.993 38.487 0.002 0.000 1.086 84 N HN 1.263 nan 8.380 nan 0.000 0.453 85 D N -0.154 120.255 120.400 0.016 0.000 8.589 85 D HA -0.372 4.269 4.640 0.000 0.000 0.344 85 D C 0.004 176.373 176.300 0.116 0.000 2.817 85 D CA 1.029 55.054 54.000 0.041 0.000 1.929 85 D CB -0.818 40.050 40.800 0.112 0.000 1.170 85 D HN 0.824 nan 8.370 nan 0.000 1.202 86 F N -0.324 119.555 119.950 -0.118 0.000 2.547 86 F HA -0.477 4.050 4.527 0.000 0.000 0.714 86 F C 2.064 177.757 175.800 -0.178 0.000 0.486 86 F CA 4.651 62.581 58.000 -0.117 0.000 0.738 86 F CB -1.789 37.163 39.000 -0.080 0.000 1.612 86 F HN 1.106 nan 8.300 nan 0.000 0.270 87 D N -1.073 119.371 120.400 0.073 0.000 2.984 87 D HA -0.325 4.315 4.640 0.000 0.000 0.180 87 D C 0.443 176.460 176.300 -0.470 0.000 1.316 87 D CA 2.377 56.262 54.000 -0.192 0.000 0.991 87 D CB -1.793 38.881 40.800 -0.211 0.000 0.957 87 D HN 0.452 nan 8.370 nan 0.000 0.469 88 F N 0.386 120.326 119.950 -0.017 0.000 2.668 88 F HA 0.641 5.169 4.527 0.000 0.000 0.309 88 F C -0.381 175.305 175.800 -0.189 0.000 1.117 88 F CA -0.412 57.543 58.000 -0.075 0.000 0.951 88 F CB 2.296 41.206 39.000 -0.150 0.000 1.323 88 F HN 0.185 nan 8.300 nan 0.000 0.451 89 A N 1.587 124.464 122.820 0.095 0.000 2.437 89 A HA 0.744 5.064 4.320 0.000 0.000 0.293 89 A C -1.673 175.882 177.584 -0.049 0.000 1.038 89 A CA -0.753 51.200 52.037 -0.139 0.000 0.708 89 A CB 1.353 20.081 19.000 -0.453 0.000 1.251 89 A HN 0.998 nan 8.150 nan 0.000 0.409 90 V N 0.016 119.910 119.914 -0.034 0.000 2.459 90 V HA 0.933 5.053 4.120 0.000 0.000 0.295 90 V C 0.171 176.474 176.094 0.350 0.000 1.029 90 V CA -0.303 62.048 62.300 0.085 0.000 0.874 90 V CB 1.056 32.818 31.823 -0.102 0.000 0.985 90 V HN 1.792 nan 8.190 nan 0.000 0.438 91 A N 4.604 127.707 122.820 0.473 0.000 2.318 91 A HA 0.748 5.069 4.320 0.000 0.000 0.324 91 A C -1.130 176.659 177.584 0.342 0.000 1.170 91 A CA -0.668 51.615 52.037 0.410 0.000 0.810 91 A CB 0.913 20.159 19.000 0.410 0.000 1.198 91 A HN 1.115 nan 8.150 nan 0.000 0.484 92 Y N 2.121 122.387 120.300 -0.057 0.000 2.360 92 Y HA 0.554 5.105 4.550 0.000 0.000 0.337 92 Y C -0.655 175.076 175.900 -0.282 0.000 1.039 92 Y CA -0.740 57.108 58.100 -0.421 0.000 1.109 92 Y CB 1.832 40.008 38.460 -0.474 0.000 1.201 92 Y HN 0.431 nan 8.280 nan 0.000 0.458 93 V N 6.598 126.004 119.914 -0.847 0.000 2.376 93 V HA 0.147 4.267 4.120 0.000 0.000 0.287 93 V C 0.320 175.753 176.094 -1.101 0.000 1.015 93 V CA -0.551 61.254 62.300 -0.826 0.000 0.834 93 V CB 1.254 32.603 31.823 -0.789 0.000 1.001 93 V HN 0.968 nan 8.190 nan 0.000 0.428 94 E N 3.205 122.935 120.200 -0.784 0.000 1.997 94 E HA -0.209 4.142 4.350 0.000 0.000 0.201 94 E C 1.927 178.314 176.600 -0.356 0.000 1.011 94 E CA 1.689 57.761 56.400 -0.547 0.000 0.847 94 E CB 0.068 29.663 29.700 -0.174 0.000 0.787 94 E HN 0.909 nan 8.360 nan 0.000 0.472 95 E N 1.189 121.266 120.200 -0.205 0.000 2.113 95 E HA -0.233 4.117 4.350 0.000 0.000 0.210 95 E C 1.079 177.612 176.600 -0.113 0.000 1.040 95 E CA 1.291 57.633 56.400 -0.096 0.000 0.847 95 E CB -0.774 28.928 29.700 0.003 0.000 0.755 95 E HN 0.259 nan 8.360 nan 0.000 0.459 96 L N 2.575 123.684 121.223 -0.190 0.000 2.288 96 L HA 0.170 4.511 4.340 0.000 0.000 0.283 96 L C 0.131 176.855 176.870 -0.243 0.000 1.072 96 L CA -0.227 54.522 54.840 -0.151 0.000 0.862 96 L CB 0.494 42.495 42.059 -0.096 0.000 1.245 96 L HN -0.060 nan 8.230 nan 0.000 0.432 97 E N 6.029 126.131 120.200 -0.162 0.000 1.954 97 E HA 0.067 4.417 4.350 0.000 0.000 0.272 97 E C -0.543 176.020 176.600 -0.061 0.000 1.170 97 E CA 0.143 56.462 56.400 -0.136 0.000 1.101 97 E CB -0.045 29.658 29.700 0.005 0.000 1.076 97 E HN 0.334 nan 8.360 nan 0.000 0.449 98 L N -1.251 119.870 121.223 -0.169 0.000 2.469 98 L HA 0.599 4.939 4.340 0.000 0.000 0.256 98 L C -0.931 175.906 176.870 -0.054 0.000 1.006 98 L CA -0.994 53.832 54.840 -0.023 0.000 0.832 98 L CB 0.793 42.825 42.059 -0.044 0.000 1.421 98 L HN 0.032 nan 8.230 nan 0.000 0.410 99 F N 0.403 120.448 119.950 0.159 0.000 2.480 99 F HA 0.600 5.128 4.527 0.000 0.000 0.329 99 F C -0.734 174.977 175.800 -0.147 0.000 1.091 99 F CA -0.392 57.707 58.000 0.164 0.000 0.972 99 F CB 2.134 41.332 39.000 0.330 0.000 1.150 99 F HN 0.308 nan 8.300 nan 0.000 0.467 100 Y N 2.642 123.002 120.300 0.099 0.000 2.342 100 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 100 Y C -0.314 175.351 175.900 -0.391 0.000 0.965 100 Y CA -0.738 57.230 58.100 -0.219 0.000 1.159 100 Y CB 1.714 40.062 38.460 -0.187 0.000 1.157 100 Y HN 0.255 nan 8.280 nan 0.000 0.486 101 V N 6.822 126.437 119.914 -0.498 0.000 2.333 101 V HA 0.471 4.591 4.120 0.000 0.000 0.274 101 V C -1.203 174.658 176.094 -0.387 0.000 1.028 101 V CA -0.563 61.441 62.300 -0.494 0.000 0.851 101 V CB -0.351 30.958 31.823 -0.856 0.000 1.000 101 V HN 0.555 nan 8.190 nan 0.000 0.456 102 F N 7.784 127.750 119.950 0.027 0.000 2.436 102 F HA 0.606 5.133 4.527 0.000 0.000 0.340 102 F C -1.985 173.867 175.800 0.087 0.000 1.113 102 F CA -2.560 55.413 58.000 -0.046 0.000 1.022 102 F CB 1.730 40.778 39.000 0.081 0.000 1.128 102 F HN 0.382 nan 8.300 nan 0.000 0.466 103 P HA -0.016 nan 4.420 nan 0.000 0.271 103 P C 0.852 178.135 177.300 -0.029 0.000 1.218 103 P CA 0.021 63.049 63.100 -0.119 0.000 0.780 103 P CB 1.160 32.797 31.700 -0.106 0.000 0.901 104 V N 2.974 122.818 119.914 -0.117 0.000 2.278 104 V HA -0.351 3.769 4.120 0.000 0.000 0.251 104 V C 1.509 177.583 176.094 -0.034 0.000 1.062 104 V CA 3.041 65.315 62.300 -0.042 0.000 1.038 104 V CB -1.253 30.537 31.823 -0.055 0.000 0.646 104 V HN 0.704 nan 8.190 nan 0.000 0.447 105 D N -0.350 120.020 120.400 -0.051 0.000 2.092 105 D HA -0.192 4.449 4.640 0.000 0.000 0.193 105 D C 1.949 178.252 176.300 0.004 0.000 0.994 105 D CA 1.961 55.942 54.000 -0.032 0.000 0.828 105 D CB -0.957 39.824 40.800 -0.033 0.000 0.963 105 D HN 0.365 nan 8.370 nan 0.000 0.450 106 V N -0.232 119.707 119.914 0.041 0.000 2.324 106 V HA -0.258 3.862 4.120 0.000 0.000 0.250 106 V C 2.209 178.370 176.094 0.112 0.000 1.060 106 V CA 1.737 64.078 62.300 0.069 0.000 1.042 106 V CB -0.813 31.038 31.823 0.047 0.000 0.650 106 V HN 0.159 nan 8.190 nan 0.000 0.450 107 F N 1.442 121.348 119.950 -0.074 0.000 2.075 107 F HA -0.171 4.356 4.527 0.000 0.000 0.297 107 F C 2.118 177.861 175.800 -0.094 0.000 1.113 107 F CA 2.132 60.031 58.000 -0.170 0.000 1.218 107 F CB -0.273 38.634 39.000 -0.155 0.000 0.984 107 F HN 0.264 nan 8.300 nan 0.000 0.472 108 I N -0.726 119.832 120.570 -0.019 0.000 2.676 108 I HA -0.064 4.106 4.170 0.000 0.000 0.259 108 I C 1.803 177.865 176.117 -0.093 0.000 1.194 108 I CA 1.176 62.413 61.300 -0.105 0.000 1.473 108 I CB -1.740 36.195 38.000 -0.108 0.000 1.096 108 I HN 0.164 nan 8.210 nan 0.000 0.443 109 S N -0.599 115.056 115.700 -0.075 0.000 3.033 109 S HA 0.206 4.676 4.470 0.000 0.000 0.258 109 S C -0.256 174.162 174.600 -0.304 0.000 1.207 109 S CA -0.298 57.810 58.200 -0.153 0.000 1.248 109 S CB -1.407 61.698 63.200 -0.158 0.000 0.932 109 S HN 0.478 nan 8.310 nan 0.000 0.472 110 Y N -1.152 119.007 120.300 -0.235 0.000 2.576 110 Y HA 0.623 5.173 4.550 0.000 0.000 0.346 110 Y C 1.526 177.313 175.900 -0.188 0.000 1.018 110 Y CA -0.666 57.292 58.100 -0.237 0.000 1.050 110 Y CB 1.208 39.441 38.460 -0.378 0.000 1.280 110 Y HN 0.169 nan 8.280 nan 0.000 0.474 111 G N 0.407 109.225 108.800 0.030 0.000 2.637 111 G HA2 -0.035 3.925 3.960 0.000 0.000 0.215 111 G HA3 -0.035 3.925 3.960 0.000 0.000 0.215 111 G C 0.811 175.699 174.900 -0.020 0.000 1.289 111 G CA 1.662 46.760 45.100 -0.003 0.000 0.816 111 G HN 0.577 nan 8.290 nan 0.000 0.580 112 S N -1.023 114.668 115.700 -0.016 0.000 4.198 112 S HA 0.184 4.654 4.470 0.000 0.000 0.202 112 S C 0.075 174.618 174.600 -0.094 0.000 1.124 112 S CA -0.335 57.837 58.200 -0.046 0.000 1.050 112 S CB 0.586 63.783 63.200 -0.006 0.000 1.401 112 S HN 0.374 nan 8.310 nan 0.000 0.589 113 E N 1.986 122.153 120.200 -0.055 0.000 2.028 113 E HA 0.381 4.731 4.350 0.000 0.000 0.266 113 E C -0.942 175.542 176.600 -0.194 0.000 0.962 113 E CA -0.317 56.004 56.400 -0.131 0.000 0.784 113 E CB 1.060 30.720 29.700 -0.066 0.000 1.114 113 E HN 0.342 nan 8.360 nan 0.000 0.414 114 I N 1.839 122.200 120.570 -0.348 0.000 2.556 114 I HA 0.081 4.251 4.170 0.000 0.000 0.284 114 I C -0.668 175.245 176.117 -0.340 0.000 1.114 114 I CA 0.096 61.145 61.300 -0.418 0.000 1.418 114 I CB 0.204 37.576 38.000 -1.046 0.000 1.394 114 I HN 0.370 nan 8.210 nan 0.000 0.552 115 H N 6.532 125.535 119.070 -0.112 0.000 2.463 115 H HA 0.679 5.235 4.556 0.000 0.000 0.332 115 H C -0.885 174.420 175.328 -0.038 0.000 1.127 115 H CA -0.389 55.637 56.048 -0.036 0.000 1.238 115 H CB 1.324 31.096 29.762 0.017 0.000 1.478 115 H HN 0.556 nan 8.280 nan 0.000 0.499 116 L N 2.819 124.091 121.223 0.082 0.000 2.356 116 L HA 0.494 4.834 4.340 0.000 0.000 0.277 116 L C -0.872 176.110 176.870 0.187 0.000 0.996 116 L CA -1.015 53.844 54.840 0.031 0.000 0.822 116 L CB 1.834 43.803 42.059 -0.150 0.000 1.256 116 L HN 0.305 nan 8.230 nan 0.000 0.413 117 V N 2.072 122.123 119.914 0.229 0.000 2.357 117 V HA 0.275 4.395 4.120 0.000 0.000 0.284 117 V C 0.268 176.553 176.094 0.317 0.000 1.018 117 V CA -0.249 62.184 62.300 0.222 0.000 0.841 117 V CB 1.637 33.547 31.823 0.145 0.000 0.991 117 V HN 0.793 nan 8.190 nan 0.000 0.437 118 E N 2.319 122.702 120.200 0.306 0.000 2.490 118 E HA 0.109 4.459 4.350 0.000 0.000 0.209 118 E C 1.044 177.772 176.600 0.213 0.000 0.971 118 E CA 0.253 56.850 56.400 0.328 0.000 0.988 118 E CB 0.517 30.451 29.700 0.390 0.000 1.029 118 E HN 0.690 nan 8.360 nan 0.000 0.496 119 T N -0.106 114.535 114.554 0.145 0.000 2.856 119 T HA 0.005 4.355 4.350 0.000 0.000 0.306 119 T C -0.129 174.606 174.700 0.058 0.000 1.062 119 T CA -0.191 61.961 62.100 0.086 0.000 1.083 119 T CB 0.598 69.494 68.868 0.047 0.000 0.984 119 T HN -0.051 nan 8.240 nan 0.000 0.542 120 D N 1.802 122.226 120.400 0.040 0.000 3.110 120 D HA 0.288 4.928 4.640 0.000 0.000 0.254 120 D C 0.693 176.994 176.300 0.001 0.000 1.283 120 D CA -0.177 53.833 54.000 0.016 0.000 0.944 120 D CB -0.514 40.301 40.800 0.024 0.000 1.066 120 D HN 0.614 nan 8.370 nan 0.000 0.496 121 K N 1.373 121.769 120.400 -0.006 0.000 2.708 121 K HA 0.246 4.566 4.320 0.000 0.000 0.219 121 K C 1.456 178.044 176.600 -0.020 0.000 1.068 121 K CA -0.072 56.210 56.287 -0.009 0.000 1.212 121 K CB -0.544 31.953 32.500 -0.005 0.000 0.978 121 K HN 0.334 nan 8.250 nan 0.000 0.475 122 R N -0.818 119.665 120.500 -0.029 0.000 3.154 122 R HA -0.243 4.097 4.340 0.000 0.000 0.235 122 R C 1.253 177.529 176.300 -0.041 0.000 0.808 122 R CA 1.931 58.011 56.100 -0.033 0.000 1.801 122 R CB -1.908 28.380 30.300 -0.019 0.000 1.411 122 R HN 0.831 nan 8.270 nan 0.000 0.589 123 Q N 2.397 122.176 119.800 -0.034 0.000 2.469 123 Q HA 0.156 4.496 4.340 0.000 0.000 0.279 123 Q C 0.051 176.023 176.000 -0.046 0.000 1.097 123 Q CA 0.970 56.754 55.803 -0.032 0.000 0.951 123 Q CB 0.240 28.965 28.738 -0.022 0.000 1.297 123 Q HN 0.456 nan 8.270 nan 0.000 0.465 124 R N 3.050 123.530 120.500 -0.033 0.000 2.507 124 R HA 0.055 4.395 4.340 0.000 0.000 0.341 124 R C 0.212 176.492 176.300 -0.033 0.000 0.960 124 R CA 0.548 56.628 56.100 -0.033 0.000 1.032 124 R CB -1.344 28.951 30.300 -0.010 0.000 0.933 124 R HN 0.671 nan 8.270 nan 0.000 0.418 125 K N 3.798 124.148 120.400 -0.083 0.000 2.401 125 K HA 0.268 4.588 4.320 0.000 0.000 0.278 125 K C -2.111 174.522 176.600 0.055 0.000 1.018 125 K CA -1.381 54.862 56.287 -0.074 0.000 0.981 125 K CB 0.370 32.673 32.500 -0.328 0.000 0.933 125 K HN 0.369 nan 8.250 nan 0.000 0.477 126 P HA -0.036 nan 4.420 nan 0.000 0.272 126 P C 0.616 178.077 177.300 0.268 0.000 1.248 126 P CA -0.590 62.618 63.100 0.180 0.000 0.799 126 P CB 0.502 32.318 31.700 0.193 0.000 0.997 127 R N 0.952 121.612 120.500 0.265 0.000 2.117 127 R HA -0.158 4.182 4.340 0.000 0.000 0.243 127 R C 1.994 178.593 176.300 0.498 0.000 1.143 127 R CA 2.464 58.760 56.100 0.326 0.000 0.968 127 R CB -0.988 29.476 30.300 0.274 0.000 0.863 127 R HN 0.686 nan 8.270 nan 0.000 0.444 128 S N 0.252 116.279 115.700 0.544 0.000 2.372 128 S HA -0.250 4.220 4.470 0.000 0.000 0.227 128 S C 1.953 176.978 174.600 0.710 0.000 1.044 128 S CA 1.546 60.149 58.200 0.671 0.000 1.050 128 S CB -1.149 62.271 63.200 0.367 0.000 0.901 128 S HN 0.493 nan 8.310 nan 0.000 0.447 129 F N 3.442 123.655 119.950 0.438 0.000 2.184 129 F HA -0.062 4.465 4.527 0.000 0.000 0.301 129 F C 2.255 178.215 175.800 0.266 0.000 1.076 129 F CA 1.305 59.559 58.000 0.423 0.000 1.295 129 F CB -0.898 38.254 39.000 0.253 0.000 1.026 129 F HN 0.328 nan 8.300 nan 0.000 0.494 130 G N -1.678 107.203 108.800 0.135 0.000 2.535 130 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 130 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 130 G C 0.648 175.258 174.900 -0.484 0.000 1.122 130 G CA 0.584 45.549 45.100 -0.225 0.000 0.769 130 G HN 0.564 nan 8.290 nan 0.000 0.549 131 Y N 0.128 120.419 120.300 -0.016 0.000 2.658 131 Y HA 0.366 4.916 4.550 0.000 0.000 0.276 131 Y C 1.054 176.677 175.900 -0.461 0.000 1.167 131 Y CA -0.876 57.102 58.100 -0.202 0.000 1.230 131 Y CB 0.385 38.647 38.460 -0.329 0.000 1.144 131 Y HN -0.147 nan 8.280 nan 0.000 0.529 132 R N 1.532 121.718 120.500 -0.523 0.000 2.421 132 R HA -0.041 4.299 4.340 0.000 0.000 0.305 132 R C 0.393 176.431 176.300 -0.436 0.000 1.039 132 R CA 0.251 55.892 56.100 -0.765 0.000 1.003 132 R CB 0.286 30.129 30.300 -0.762 0.000 0.959 132 R HN 0.350 nan 8.270 nan 0.000 0.427 133 E N 1.041 121.021 120.200 -0.366 0.000 2.551 133 E HA -0.242 4.108 4.350 0.000 0.000 0.251 133 E C -0.309 176.191 176.600 -0.166 0.000 1.210 133 E CA 1.247 57.586 56.400 -0.101 0.000 0.725 133 E CB -0.898 28.862 29.700 0.101 0.000 1.290 133 E HN 0.695 nan 8.360 nan 0.000 0.413 134 A N -0.512 122.048 122.820 -0.434 0.000 2.958 134 A HA 0.123 4.444 4.320 0.000 0.000 0.247 134 A C 0.857 177.985 177.584 -0.761 0.000 1.679 134 A CA -0.000 51.644 52.037 -0.654 0.000 1.345 134 A CB -0.901 17.814 19.000 -0.476 0.000 1.013 134 A HN 0.474 nan 8.150 nan 0.000 0.641 135 W N -0.517 120.566 121.300 -0.362 0.000 2.611 135 W HA -0.117 4.543 4.660 0.000 0.000 0.251 135 W C 2.023 178.484 176.519 -0.097 0.000 1.265 135 W CA 1.365 58.604 57.345 -0.178 0.000 1.295 135 W CB -0.336 29.065 29.460 -0.097 0.000 1.129 135 W HN 0.940 nan 8.180 nan 0.000 0.630 136 H N -1.711 117.477 119.070 0.197 0.000 2.457 136 H HA -0.086 4.471 4.556 0.000 0.000 0.294 136 H C 1.827 177.214 175.328 0.099 0.000 1.064 136 H CA 1.545 57.678 56.048 0.143 0.000 1.330 136 H CB -1.143 28.677 29.762 0.097 0.000 1.395 136 H HN 0.142 nan 8.280 nan 0.000 0.541 137 L N 0.340 121.517 121.223 -0.077 0.000 2.083 137 L HA -0.132 4.208 4.340 0.000 0.000 0.209 137 L C 2.217 179.109 176.870 0.038 0.000 1.083 137 L CA 0.822 55.723 54.840 0.103 0.000 0.752 137 L CB -0.392 41.747 42.059 0.133 0.000 0.899 137 L HN 0.334 nan 8.230 nan 0.000 0.433 138 I N -0.129 120.238 120.570 -0.338 0.000 2.179 138 I HA -0.310 3.861 4.170 0.000 0.000 0.242 138 I C 2.567 178.573 176.117 -0.185 0.000 1.088 138 I CA 1.634 62.609 61.300 -0.542 0.000 1.357 138 I CB -0.703 36.996 38.000 -0.501 0.000 1.051 138 I HN 0.296 nan 8.210 nan 0.000 0.409 139 L N 0.369 121.582 121.223 -0.016 0.000 2.083 139 L HA -0.264 4.076 4.340 0.000 0.000 0.209 139 L C 2.797 179.702 176.870 0.058 0.000 1.083 139 L CA 1.442 56.311 54.840 0.047 0.000 0.752 139 L CB -0.166 42.018 42.059 0.208 0.000 0.899 139 L HN 0.308 nan 8.230 nan 0.000 0.433 140 Q N -0.659 119.207 119.800 0.110 0.000 1.993 140 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 140 Q C 2.235 178.297 176.000 0.103 0.000 0.984 140 Q CA 1.508 57.382 55.803 0.119 0.000 0.837 140 Q CB -0.159 28.677 28.738 0.164 0.000 0.902 140 Q HN 0.190 nan 8.270 nan 0.000 0.423 141 K N 0.165 120.656 120.400 0.151 0.000 2.211 141 K HA -0.136 4.184 4.320 0.000 0.000 0.204 141 K C 1.879 178.521 176.600 0.071 0.000 1.047 141 K CA 1.348 57.722 56.287 0.145 0.000 0.935 141 K CB -0.382 32.295 32.500 0.294 0.000 0.728 141 K HN 0.345 nan 8.250 nan 0.000 0.452 142 G N 0.220 109.034 108.800 0.024 0.000 2.394 142 G HA2 -0.173 3.787 3.960 0.000 0.000 0.214 142 G HA3 -0.173 3.787 3.960 0.000 0.000 0.214 142 G C 1.616 176.505 174.900 -0.018 0.000 1.176 142 G CA 0.853 45.930 45.100 -0.039 0.000 0.786 142 G HN 0.386 nan 8.290 nan 0.000 0.533 143 A N 1.084 123.906 122.820 0.005 0.000 1.930 143 A HA 0.363 4.684 4.320 0.000 0.000 0.217 143 A C 2.736 180.331 177.584 0.018 0.000 1.175 143 A CA 2.002 54.048 52.037 0.015 0.000 0.627 143 A CB -0.623 18.395 19.000 0.030 0.000 0.815 143 A HN 0.715 nan 8.150 nan 0.000 0.443 144 A N -1.092 121.744 122.820 0.027 0.000 2.015 144 A HA -0.134 4.186 4.320 0.000 0.000 0.219 144 A C 2.057 179.650 177.584 0.014 0.000 1.163 144 A CA 1.795 53.847 52.037 0.026 0.000 0.646 144 A CB -0.394 18.629 19.000 0.038 0.000 0.806 144 A HN 0.524 nan 8.150 nan 0.000 0.448 145 Q N -0.057 119.748 119.800 0.009 0.000 2.291 145 Q HA -0.042 4.298 4.340 0.000 0.000 0.205 145 Q C 1.791 177.788 176.000 -0.005 0.000 0.970 145 Q CA 1.442 57.244 55.803 -0.002 0.000 0.876 145 Q CB -0.169 28.563 28.738 -0.010 0.000 0.935 145 Q HN 0.652 nan 8.270 nan 0.000 0.455 146 K N -0.464 119.934 120.400 -0.002 0.000 2.366 146 K HA -0.097 4.223 4.320 0.000 0.000 0.198 146 K C 1.424 178.025 176.600 0.001 0.000 1.044 146 K CA 0.776 57.062 56.287 -0.002 0.000 0.973 146 K CB 0.268 32.768 32.500 -0.001 0.000 0.767 146 K HN 0.100 nan 8.250 nan 0.000 0.475 147 E N -0.131 120.072 120.200 0.004 0.000 2.208 147 E HA -0.071 4.280 4.350 0.000 0.000 0.193 147 E C 1.477 178.079 176.600 0.003 0.000 0.988 147 E CA 1.102 57.505 56.400 0.005 0.000 0.828 147 E CB -0.023 29.682 29.700 0.008 0.000 0.763 147 E HN 0.152 nan 8.360 nan 0.000 0.478 148 T N -0.090 114.464 114.554 0.001 0.000 3.035 148 T HA 0.025 4.375 4.350 0.000 0.000 0.268 148 T C 0.527 175.225 174.700 -0.002 0.000 1.109 148 T CA 0.636 62.735 62.100 -0.002 0.000 1.119 148 T CB -0.139 68.727 68.868 -0.004 0.000 0.900 148 T HN 0.065 nan 8.240 nan 0.000 0.503 149 S N 0.000 115.698 115.700 -0.003 0.000 2.498 149 S HA 0.000 4.470 4.470 0.000 0.000 0.327 149 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 149 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517