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 3nfd_1_C DATA FIRST_RESID 6 DATA SEQUENCE EAXTVGVDLV HIPGFAEQLS RPGSTFEQVF SPLERRHAQT RRXXXXXXXX DATA SEQUENCE XXXAGSRTEH LAGRWAAKEA FIKAWSQAIY GKPPVIEPDL VNFAEIEVLP DATA SEQUENCE DRWGRVALQL KGEVAAKLQE SIGDVELALS ISHDGDYATA LCLLRYQR 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.492 176.600 -0.181 0.000 1.382 6 E CA 0.000 56.327 56.400 -0.123 0.000 0.976 6 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 10 V N -1.993 117.952 119.914 0.051 0.000 3.040 10 V HA 1.064 5.193 4.120 0.015 0.000 0.312 10 V C -0.049 176.064 176.094 0.031 0.000 1.115 10 V CA -0.286 62.039 62.300 0.041 0.000 0.998 10 V CB 1.548 33.389 31.823 0.031 0.000 1.042 10 V HN 1.835 nan 8.190 nan 0.000 0.433 11 G N 0.659 109.478 108.800 0.031 0.000 2.741 11 G HA2 0.630 4.599 3.960 0.015 0.000 0.293 11 G HA3 0.630 4.599 3.960 0.015 0.000 0.293 11 G C -1.736 173.180 174.900 0.026 0.000 1.457 11 G CA -0.466 44.647 45.100 0.022 0.000 1.098 11 G HN 1.305 nan 8.290 nan 0.000 0.536 12 V N 1.418 121.343 119.914 0.018 0.000 2.769 12 V HA 0.850 4.979 4.120 0.015 0.000 0.312 12 V C -1.500 174.601 176.094 0.012 0.000 1.061 12 V CA -0.734 61.577 62.300 0.019 0.000 0.931 12 V CB 2.431 34.266 31.823 0.019 0.000 1.010 12 V HN 0.809 nan 8.190 nan 0.000 0.433 13 D N 3.177 123.585 120.400 0.012 0.000 2.857 13 D HA 0.592 5.241 4.640 0.015 0.000 0.227 13 D C -1.760 174.563 176.300 0.038 0.000 1.192 13 D CA -0.291 53.712 54.000 0.006 0.000 0.857 13 D CB 2.120 42.891 40.800 -0.048 0.000 1.645 13 D HN 0.541 nan 8.370 nan 0.000 0.482 14 L N 3.471 124.736 121.223 0.070 0.000 2.362 14 L HA 0.713 5.062 4.340 0.015 0.000 0.275 14 L C -1.582 175.401 176.870 0.190 0.000 0.998 14 L CA -0.681 54.239 54.840 0.134 0.000 0.820 14 L CB 1.937 44.075 42.059 0.132 0.000 1.270 14 L HN 0.311 nan 8.230 nan 0.000 0.415 15 V N 4.236 124.284 119.914 0.223 0.000 2.444 15 V HA 0.287 4.416 4.120 0.015 0.000 0.294 15 V C -0.243 175.977 176.094 0.210 0.000 1.022 15 V CA -0.679 61.755 62.300 0.223 0.000 0.850 15 V CB 1.322 33.227 31.823 0.138 0.000 0.992 15 V HN 0.731 nan 8.190 nan 0.000 0.426 16 H N 5.185 124.303 119.070 0.080 0.000 3.086 16 H HA 0.227 4.790 4.556 0.011 0.000 0.265 16 H C 0.851 176.120 175.328 -0.100 0.000 1.092 16 H CA 0.011 55.922 56.048 -0.230 0.000 1.487 16 H CB 0.901 30.603 29.762 -0.100 0.000 1.514 16 H HN 0.681 nan 8.280 nan 0.000 0.497 17 I N 6.982 127.290 120.570 -0.437 0.000 2.226 17 I HA -0.175 4.004 4.170 0.015 0.000 0.245 17 I C -0.750 175.262 176.117 -0.174 0.000 1.100 17 I CA 0.397 61.576 61.300 -0.202 0.000 1.374 17 I CB -1.162 36.732 38.000 -0.177 0.000 1.057 17 I HN 0.526 nan 8.210 nan 0.000 0.413 18 P HA -0.149 nan 4.420 nan 0.000 0.215 18 P C 1.647 178.899 177.300 -0.080 0.000 1.153 18 P CA 1.799 64.748 63.100 -0.251 0.000 0.853 18 P CB -0.222 31.282 31.700 -0.325 0.000 0.788 19 G N -1.145 107.649 108.800 -0.011 0.000 2.402 19 G HA2 -0.272 3.697 3.960 0.015 0.000 0.216 19 G HA3 -0.272 3.697 3.960 0.015 0.000 0.216 19 G C 1.429 176.401 174.900 0.121 0.000 1.162 19 G CA 0.307 45.489 45.100 0.137 0.000 0.777 19 G HN 0.206 nan 8.290 nan 0.000 0.539 20 F N 2.431 122.401 119.950 0.033 0.000 2.095 20 F HA -0.053 4.490 4.527 0.026 0.000 0.298 20 F C 2.816 178.659 175.800 0.071 0.000 1.104 20 F CA 1.799 59.853 58.000 0.090 0.000 1.232 20 F CB -0.203 38.863 39.000 0.110 0.000 0.987 20 F HN 0.229 nan 8.300 nan 0.000 0.475 21 A N -0.035 122.816 122.820 0.052 0.000 1.902 21 A HA -0.237 4.092 4.320 0.015 0.000 0.217 21 A C 2.264 179.783 177.584 -0.109 0.000 1.181 21 A CA 1.774 53.773 52.037 -0.063 0.000 0.623 21 A CB -1.005 18.005 19.000 0.017 0.000 0.818 21 A HN 0.523 nan 8.150 nan 0.000 0.443 22 E N 0.077 120.238 120.200 -0.064 0.000 2.153 22 E HA -0.217 4.142 4.350 0.015 0.000 0.194 22 E C 2.043 178.590 176.600 -0.089 0.000 0.988 22 E CA 1.542 57.906 56.400 -0.059 0.000 0.811 22 E CB -0.214 29.468 29.700 -0.029 0.000 0.746 22 E HN 0.790 nan 8.360 nan 0.000 0.466 23 Q N -0.210 119.515 119.800 -0.125 0.000 2.096 23 Q HA -0.092 4.257 4.340 0.015 0.000 0.197 23 Q C 2.339 178.291 176.000 -0.080 0.000 0.964 23 Q CA 0.815 56.524 55.803 -0.157 0.000 0.838 23 Q CB -0.032 28.523 28.738 -0.303 0.000 0.906 23 Q HN 0.167 nan 8.270 nan 0.000 0.444 24 L N 0.724 121.863 121.223 -0.140 0.000 2.017 24 L HA -0.139 4.211 4.340 0.015 0.000 0.208 24 L C 2.140 178.943 176.870 -0.111 0.000 1.073 24 L CA 2.134 56.870 54.840 -0.173 0.000 0.745 24 L CB -0.380 41.377 42.059 -0.504 0.000 0.894 24 L HN 0.167 nan 8.230 nan 0.000 0.432 25 S N -0.782 114.851 115.700 -0.111 0.000 2.575 25 S HA 0.053 4.532 4.470 0.015 0.000 0.215 25 S C 0.858 175.425 174.600 -0.053 0.000 0.966 25 S CA -0.600 57.556 58.200 -0.074 0.000 0.911 25 S CB -0.617 62.542 63.200 -0.067 0.000 0.780 25 S HN 0.533 nan 8.310 nan 0.000 0.514 26 R N 1.828 122.295 120.500 -0.054 0.000 2.490 26 R HA 0.425 4.774 4.340 0.015 0.000 0.280 26 R C -2.702 173.577 176.300 -0.035 0.000 1.077 26 R CA -1.470 54.603 56.100 -0.045 0.000 1.065 26 R CB -0.696 29.573 30.300 -0.051 0.000 1.003 26 R HN 0.034 nan 8.270 nan 0.000 0.470 27 P HA -0.005 nan 4.420 nan 0.000 0.262 27 P C 0.411 177.697 177.300 -0.023 0.000 1.182 27 P CA 1.168 64.254 63.100 -0.023 0.000 0.761 27 P CB 0.733 32.420 31.700 -0.020 0.000 0.795 28 G N 1.736 110.524 108.800 -0.018 0.000 2.179 28 G HA2 -0.258 3.711 3.960 0.015 0.000 0.260 28 G HA3 -0.258 3.711 3.960 0.015 0.000 0.260 28 G C 0.413 175.303 174.900 -0.017 0.000 0.977 28 G CA 0.271 45.361 45.100 -0.016 0.000 0.641 28 G HN 0.814 nan 8.290 nan 0.000 0.533 29 S N -0.084 115.605 115.700 -0.019 0.000 2.565 29 S HA 0.562 5.041 4.470 0.015 0.000 0.276 29 S C 1.285 175.890 174.600 0.007 0.000 1.326 29 S CA 1.012 59.204 58.200 -0.014 0.000 1.045 29 S CB 0.847 64.038 63.200 -0.016 0.000 0.918 29 S HN 0.567 nan 8.310 nan 0.000 0.505 30 T N 5.534 120.101 114.554 0.021 0.000 3.182 30 T HA 0.155 4.514 4.350 0.015 0.000 0.277 30 T C 0.798 175.544 174.700 0.077 0.000 1.013 30 T CA -0.324 61.797 62.100 0.036 0.000 0.900 30 T CB -0.210 68.673 68.868 0.025 0.000 1.098 30 T HN 0.613 nan 8.240 nan 0.000 0.543 31 F N 3.635 123.501 119.950 -0.139 0.000 2.216 31 F HA -0.053 4.481 4.527 0.011 0.000 0.300 31 F C 2.098 177.782 175.800 -0.193 0.000 1.085 31 F CA 0.772 58.633 58.000 -0.231 0.000 1.326 31 F CB -0.318 38.487 39.000 -0.323 0.000 1.027 31 F HN 0.410 nan 8.300 nan 0.000 0.497 32 E N 0.296 120.450 120.200 -0.077 0.000 2.219 32 E HA -0.354 4.005 4.350 0.015 0.000 0.198 32 E C 1.853 178.479 176.600 0.042 0.000 0.998 32 E CA 1.496 57.906 56.400 0.015 0.000 0.818 32 E CB -1.132 28.594 29.700 0.045 0.000 0.741 32 E HN 0.743 nan 8.360 nan 0.000 0.477 33 Q N 1.768 121.569 119.800 0.001 0.000 2.439 33 Q HA -0.124 4.226 4.340 0.015 0.000 0.211 33 Q C 2.208 178.200 176.000 -0.013 0.000 0.978 33 Q CA 1.616 57.433 55.803 0.024 0.000 0.897 33 Q CB -0.369 28.395 28.738 0.044 0.000 0.956 33 Q HN 0.428 nan 8.270 nan 0.000 0.483 34 V N -2.383 117.416 119.914 -0.192 0.000 3.078 34 V HA 0.079 4.209 4.120 0.015 0.000 0.265 34 V C 0.238 176.147 176.094 -0.309 0.000 1.122 34 V CA 0.298 62.457 62.300 -0.235 0.000 1.141 34 V CB -0.915 30.644 31.823 -0.439 0.000 0.735 34 V HN 0.149 nan 8.190 nan 0.000 0.498 35 F N 2.142 122.131 119.950 0.065 0.000 2.404 35 F HA 0.671 5.204 4.527 0.010 0.000 0.339 35 F C 1.074 176.917 175.800 0.072 0.000 1.105 35 F CA -0.447 57.597 58.000 0.073 0.000 1.087 35 F CB 1.292 40.310 39.000 0.030 0.000 1.143 35 F HN 0.143 nan 8.300 nan 0.000 0.491 36 S N 2.799 118.654 115.700 0.259 0.000 2.617 36 S HA 0.311 4.790 4.470 0.015 0.000 0.259 36 S C -1.975 172.709 174.600 0.141 0.000 1.301 36 S CA -0.959 57.335 58.200 0.157 0.000 0.984 36 S CB 1.029 64.302 63.200 0.121 0.000 0.954 36 S HN 0.371 nan 8.310 nan 0.000 0.572 37 P HA -0.090 nan 4.420 nan 0.000 0.214 37 P C 1.837 179.182 177.300 0.075 0.000 1.163 37 P CA 0.697 63.842 63.100 0.074 0.000 0.883 37 P CB -0.119 31.612 31.700 0.052 0.000 0.788 38 L N 0.093 121.357 121.223 0.069 0.000 1.978 38 L HA -0.280 4.069 4.340 0.015 0.000 0.218 38 L C 2.267 179.202 176.870 0.108 0.000 1.075 38 L CA 2.018 56.899 54.840 0.067 0.000 0.767 38 L CB -0.800 41.284 42.059 0.042 0.000 0.890 38 L HN -0.046 nan 8.230 nan 0.000 0.434 39 E N -0.666 119.613 120.200 0.132 0.000 2.085 39 E HA -0.279 4.080 4.350 0.015 0.000 0.194 39 E C 2.291 178.964 176.600 0.122 0.000 0.994 39 E CA 1.520 58.023 56.400 0.171 0.000 0.801 39 E CB -0.122 29.717 29.700 0.232 0.000 0.743 39 E HN 0.505 nan 8.360 nan 0.000 0.453 40 R N 0.322 120.879 120.500 0.096 0.000 2.090 40 R HA -0.106 4.243 4.340 0.015 0.000 0.228 40 R C 2.394 178.702 176.300 0.013 0.000 1.110 40 R CA 1.539 57.658 56.100 0.032 0.000 0.973 40 R CB -0.048 30.288 30.300 0.060 0.000 0.869 40 R HN 0.108 nan 8.270 nan 0.000 0.440 41 R N -1.360 119.165 120.500 0.042 0.000 2.140 41 R HA -0.014 4.335 4.340 0.015 0.000 0.213 41 R C 1.867 178.178 176.300 0.017 0.000 1.059 41 R CA 1.284 57.395 56.100 0.018 0.000 1.000 41 R CB -0.816 29.498 30.300 0.024 0.000 0.910 41 R HN 0.192 nan 8.270 nan 0.000 0.455 42 H N 1.062 120.115 119.070 -0.029 0.000 2.387 42 H HA 0.111 4.676 4.556 0.013 0.000 0.299 42 H C 1.924 177.161 175.328 -0.151 0.000 1.090 42 H CA 2.043 58.057 56.048 -0.057 0.000 1.332 42 H CB -0.249 29.516 29.762 0.006 0.000 1.386 42 H HN 0.351 nan 8.280 nan 0.000 0.516 43 A N 0.147 122.882 122.820 -0.142 0.000 1.908 43 A HA -0.274 4.055 4.320 0.015 0.000 0.218 43 A C 2.350 179.769 177.584 -0.274 0.000 1.181 43 A CA 1.907 53.788 52.037 -0.260 0.000 0.627 43 A CB -0.777 18.178 19.000 -0.075 0.000 0.818 43 A HN 0.596 nan 8.150 nan 0.000 0.445 44 Q N -0.718 118.975 119.800 -0.179 0.000 2.096 44 Q HA -0.166 4.183 4.340 0.015 0.000 0.204 44 Q C 2.032 177.925 176.000 -0.178 0.000 0.982 44 Q CA 2.374 58.091 55.803 -0.144 0.000 0.850 44 Q CB -0.702 27.981 28.738 -0.093 0.000 0.901 44 Q HN 0.570 nan 8.270 nan 0.000 0.422 45 T N -1.104 113.311 114.554 -0.232 0.000 3.098 45 T HA -0.056 4.303 4.350 0.015 0.000 0.266 45 T C 1.336 175.869 174.700 -0.279 0.000 1.145 45 T CA 0.760 62.718 62.100 -0.237 0.000 1.092 45 T CB -0.148 68.566 68.868 -0.256 0.000 0.908 45 T HN 0.118 nan 8.240 nan 0.000 0.526 46 R N 0.885 121.178 120.500 -0.344 0.000 2.276 46 R HA 0.254 4.603 4.340 0.015 0.000 0.196 46 R C 1.228 177.422 176.300 -0.176 0.000 0.961 46 R CA 0.073 55.984 56.100 -0.315 0.000 1.024 46 R CB -0.123 29.888 30.300 -0.481 0.000 0.940 46 R HN 0.628 nan 8.270 nan 0.000 0.480 60 G N -0.602 108.189 108.800 -0.014 0.000 2.508 60 G HA2 0.386 4.356 3.960 0.015 0.000 0.278 60 G HA3 0.386 4.356 3.960 0.015 0.000 0.278 60 G C 1.142 176.029 174.900 -0.021 0.000 1.389 60 G CA 0.768 45.859 45.100 -0.016 0.000 1.050 60 G HN 0.438 nan 8.290 nan 0.000 0.522 61 S N -1.358 114.330 115.700 -0.020 0.000 2.387 61 S HA -0.108 4.371 4.470 0.015 0.000 0.226 61 S C 2.312 176.892 174.600 -0.034 0.000 1.026 61 S CA 1.448 59.636 58.200 -0.019 0.000 0.972 61 S CB -0.373 62.822 63.200 -0.008 0.000 0.814 61 S HN 0.559 nan 8.310 nan 0.000 0.477 62 R N 0.116 120.588 120.500 -0.047 0.000 2.080 62 R HA -0.101 4.248 4.340 0.015 0.000 0.236 62 R C 2.156 178.446 176.300 -0.017 0.000 1.137 62 R CA 2.154 58.222 56.100 -0.053 0.000 0.943 62 R CB -0.901 29.355 30.300 -0.072 0.000 0.846 62 R HN 0.367 nan 8.270 nan 0.000 0.431 63 T N 0.817 115.368 114.554 -0.006 0.000 2.708 63 T HA -0.124 4.235 4.350 0.015 0.000 0.266 63 T C 1.473 176.190 174.700 0.030 0.000 1.037 63 T CA 1.696 63.837 62.100 0.067 0.000 1.146 63 T CB -0.174 68.736 68.868 0.070 0.000 0.865 63 T HN 0.439 nan 8.240 nan 0.000 0.435 64 E N -0.006 120.143 120.200 -0.084 0.000 2.097 64 E HA -0.239 4.120 4.350 0.015 0.000 0.196 64 E C 2.074 178.426 176.600 -0.412 0.000 1.000 64 E CA 1.480 57.702 56.400 -0.296 0.000 0.804 64 E CB -0.225 29.257 29.700 -0.364 0.000 0.740 64 E HN 0.598 nan 8.360 nan 0.000 0.454 65 H N 0.324 119.210 119.070 -0.306 0.000 2.319 65 H HA -0.126 4.441 4.556 0.019 0.000 0.299 65 H C 1.867 177.088 175.328 -0.178 0.000 1.092 65 H CA 1.325 57.257 56.048 -0.193 0.000 1.302 65 H CB -0.021 29.669 29.762 -0.121 0.000 1.373 65 H HN 0.028 nan 8.280 nan 0.000 0.497 66 L N 0.525 121.635 121.223 -0.189 0.000 2.056 66 L HA -0.005 4.344 4.340 0.015 0.000 0.207 66 L C 2.733 179.440 176.870 -0.272 0.000 1.078 66 L CA 1.716 56.367 54.840 -0.315 0.000 0.749 66 L CB -1.727 40.138 42.059 -0.324 0.000 0.901 66 L HN 0.504 nan 8.230 nan 0.000 0.433 67 A N -0.386 122.092 122.820 -0.572 0.000 1.917 67 A HA -0.194 4.135 4.320 0.015 0.000 0.219 67 A C 2.414 179.791 177.584 -0.346 0.000 1.182 67 A CA 1.918 53.383 52.037 -0.954 0.000 0.633 67 A CB -1.254 17.294 19.000 -0.753 0.000 0.819 67 A HN 0.452 nan 8.150 nan 0.000 0.448 68 G N -1.185 107.474 108.800 -0.236 0.000 2.408 68 G HA2 -0.159 3.810 3.960 0.015 0.000 0.217 68 G HA3 -0.159 3.810 3.960 0.015 0.000 0.217 68 G C 1.678 176.552 174.900 -0.044 0.000 1.150 68 G CA 1.005 46.052 45.100 -0.089 0.000 0.776 68 G HN 0.452 nan 8.290 nan 0.000 0.542 69 R N -0.453 120.010 120.500 -0.061 0.000 2.081 69 R HA -0.004 4.345 4.340 0.015 0.000 0.235 69 R C 2.105 178.572 176.300 0.279 0.000 1.131 69 R CA 0.903 57.066 56.100 0.105 0.000 0.960 69 R CB -0.822 29.568 30.300 0.151 0.000 0.856 69 R HN 0.644 nan 8.270 nan 0.000 0.436 70 W N 0.746 122.122 121.300 0.127 0.000 2.335 70 W HA -0.251 4.424 4.660 0.025 0.000 0.311 70 W C 1.730 178.265 176.519 0.027 0.000 1.213 70 W CA 1.512 58.894 57.345 0.061 0.000 1.274 70 W CB -0.169 29.318 29.460 0.044 0.000 1.148 70 W HN 0.215 nan 8.180 nan 0.000 0.498 71 A N 0.950 123.743 122.820 -0.045 0.000 1.908 71 A HA -0.150 4.179 4.320 0.015 0.000 0.218 71 A C 2.103 179.634 177.584 -0.088 0.000 1.181 71 A CA 2.702 54.671 52.037 -0.113 0.000 0.627 71 A CB -1.358 17.633 19.000 -0.016 0.000 0.818 71 A HN 0.366 nan 8.150 nan 0.000 0.445 72 A N -0.118 122.694 122.820 -0.014 0.000 1.883 72 A HA -0.199 4.130 4.320 0.015 0.000 0.217 72 A C 2.115 179.735 177.584 0.061 0.000 1.186 72 A CA 1.958 54.015 52.037 0.034 0.000 0.624 72 A CB -0.480 18.552 19.000 0.054 0.000 0.822 72 A HN 0.566 nan 8.150 nan 0.000 0.444 73 K N -0.372 120.049 120.400 0.036 0.000 2.026 73 K HA -0.136 4.193 4.320 0.015 0.000 0.208 73 K C 2.006 178.660 176.600 0.089 0.000 1.048 73 K CA 1.464 57.823 56.287 0.120 0.000 0.929 73 K CB -0.171 32.423 32.500 0.157 0.000 0.713 73 K HN 0.467 nan 8.250 nan 0.000 0.439 74 E N 0.596 120.648 120.200 -0.247 0.000 2.110 74 E HA -0.165 4.194 4.350 0.015 0.000 0.193 74 E C 2.120 178.693 176.600 -0.045 0.000 0.988 74 E CA 1.153 57.416 56.400 -0.228 0.000 0.804 74 E CB -0.160 29.255 29.700 -0.475 0.000 0.745 74 E HN 0.330 nan 8.360 nan 0.000 0.458 75 A N 1.117 123.928 122.820 -0.015 0.000 1.933 75 A HA -0.170 4.159 4.320 0.015 0.000 0.218 75 A C 2.051 179.686 177.584 0.085 0.000 1.175 75 A CA 1.186 53.242 52.037 0.032 0.000 0.628 75 A CB -0.837 18.189 19.000 0.042 0.000 0.814 75 A HN 0.314 nan 8.150 nan 0.000 0.444 76 F N 0.672 120.642 119.950 0.032 0.000 2.102 76 F HA -0.194 4.338 4.527 0.008 0.000 0.298 76 F C 1.965 177.846 175.800 0.135 0.000 1.105 76 F CA 1.704 59.745 58.000 0.069 0.000 1.239 76 F CB -0.081 38.956 39.000 0.061 0.000 0.991 76 F HN 0.135 nan 8.300 nan 0.000 0.474 77 I N 1.064 121.586 120.570 -0.080 0.000 2.163 77 I HA -0.312 3.868 4.170 0.015 0.000 0.243 77 I C 2.250 178.270 176.117 -0.161 0.000 1.085 77 I CA 1.712 62.933 61.300 -0.131 0.000 1.347 77 I CB -1.267 36.784 38.000 0.084 0.000 1.044 77 I HN 0.260 nan 8.210 nan 0.000 0.408 78 K N 0.775 121.123 120.400 -0.087 0.000 2.032 78 K HA -0.150 4.179 4.320 0.015 0.000 0.209 78 K C 2.222 178.783 176.600 -0.064 0.000 1.048 78 K CA 1.695 57.944 56.287 -0.065 0.000 0.927 78 K CB -0.313 32.172 32.500 -0.026 0.000 0.712 78 K HN 0.318 nan 8.250 nan 0.000 0.441 79 A N 0.906 123.682 122.820 -0.072 0.000 1.908 79 A HA -0.201 4.128 4.320 0.015 0.000 0.218 79 A C 1.926 179.483 177.584 -0.045 0.000 1.181 79 A CA 1.430 53.443 52.037 -0.042 0.000 0.627 79 A CB -0.797 18.197 19.000 -0.010 0.000 0.818 79 A HN 0.585 nan 8.150 nan 0.000 0.445 80 W N 1.367 122.410 121.300 -0.429 0.000 2.378 80 W HA -0.097 4.568 4.660 0.009 0.000 0.313 80 W C 2.388 178.746 176.519 -0.269 0.000 1.197 80 W CA 1.349 58.440 57.345 -0.424 0.000 1.304 80 W CB -1.025 28.041 29.460 -0.657 0.000 1.148 80 W HN 0.311 nan 8.180 nan 0.000 0.494 81 S N 0.633 116.218 115.700 -0.192 0.000 2.372 81 S HA -0.294 4.185 4.470 0.015 0.000 0.227 81 S C 1.753 176.306 174.600 -0.079 0.000 1.044 81 S CA 1.827 59.887 58.200 -0.234 0.000 1.050 81 S CB -0.581 62.499 63.200 -0.200 0.000 0.901 81 S HN 0.342 nan 8.310 nan 0.000 0.447 82 Q N 0.636 120.432 119.800 -0.007 0.000 2.170 82 Q HA 0.018 4.367 4.340 0.015 0.000 0.203 82 Q C 2.494 178.556 176.000 0.103 0.000 0.976 82 Q CA 1.292 57.142 55.803 0.078 0.000 0.858 82 Q CB -0.648 28.128 28.738 0.063 0.000 0.907 82 Q HN 0.608 nan 8.270 nan 0.000 0.433 83 A N 1.395 124.241 122.820 0.045 0.000 2.024 83 A HA -0.126 4.203 4.320 0.015 0.000 0.220 83 A C 1.772 179.391 177.584 0.058 0.000 1.164 83 A CA 1.226 53.266 52.037 0.005 0.000 0.643 83 A CB -0.551 18.234 19.000 -0.359 0.000 0.806 83 A HN 0.485 nan 8.150 nan 0.000 0.451 84 I N -4.829 115.758 120.570 0.030 0.000 3.637 84 I HA 0.383 4.562 4.170 0.015 0.000 0.342 84 I C 0.079 176.222 176.117 0.044 0.000 1.545 84 I CA -1.028 60.288 61.300 0.028 0.000 1.126 84 I CB -0.251 37.719 38.000 -0.049 0.000 1.375 84 I HN 0.161 nan 8.210 nan 0.000 0.467 85 Y N 2.861 123.149 120.300 -0.019 0.000 2.810 85 Y HA 0.287 4.845 4.550 0.014 0.000 0.332 85 Y C 1.528 177.419 175.900 -0.015 0.000 1.243 85 Y CA 1.685 59.773 58.100 -0.020 0.000 1.537 85 Y CB 0.559 39.020 38.460 0.002 0.000 1.265 85 Y HN 0.632 nan 8.280 nan 0.000 0.572 86 G N 3.843 112.384 108.800 -0.432 0.000 2.195 86 G HA2 -0.240 3.729 3.960 0.015 0.000 0.246 86 G HA3 -0.240 3.729 3.960 0.015 0.000 0.246 86 G C -0.103 174.712 174.900 -0.142 0.000 0.984 86 G CA 0.211 45.148 45.100 -0.271 0.000 0.633 86 G HN 0.593 nan 8.290 nan 0.000 0.525 87 K N 0.831 121.158 120.400 -0.122 0.000 2.328 87 K HA 0.600 4.929 4.320 0.015 0.000 0.246 87 K C -2.555 173.972 176.600 -0.122 0.000 0.955 87 K CA -1.916 54.316 56.287 -0.092 0.000 0.817 87 K CB 2.429 34.898 32.500 -0.052 0.000 1.208 87 K HN 0.045 nan 8.250 nan 0.000 0.432 88 P HA 0.198 nan 4.420 nan 0.000 0.272 88 P C -2.584 174.622 177.300 -0.156 0.000 1.240 88 P CA -1.241 61.786 63.100 -0.121 0.000 0.791 88 P CB -0.629 31.017 31.700 -0.091 0.000 0.978 89 P HA -0.032 nan 4.420 nan 0.000 0.266 89 P C 1.015 178.180 177.300 -0.226 0.000 1.195 89 P CA 0.033 62.979 63.100 -0.257 0.000 0.768 89 P CB 0.241 31.809 31.700 -0.220 0.000 0.838 90 V N 2.798 122.528 119.914 -0.305 0.000 2.346 90 V HA -0.062 4.067 4.120 0.015 0.000 0.244 90 V C 1.166 177.181 176.094 -0.131 0.000 1.037 90 V CA 1.396 63.594 62.300 -0.170 0.000 1.029 90 V CB -0.637 31.131 31.823 -0.092 0.000 0.663 90 V HN 0.411 nan 8.190 nan 0.000 0.454 91 I N 0.626 121.069 120.570 -0.212 0.000 2.433 91 I HA 0.310 4.489 4.170 0.015 0.000 0.292 91 I C -0.191 175.830 176.117 -0.161 0.000 1.001 91 I CA -0.597 60.624 61.300 -0.131 0.000 1.119 91 I CB 1.627 39.583 38.000 -0.075 0.000 1.289 91 I HN 0.178 nan 8.210 nan 0.000 0.438 92 E N 6.729 126.871 120.200 -0.098 0.000 2.376 92 E HA 0.072 4.431 4.350 0.015 0.000 0.266 92 E C -1.847 174.717 176.600 -0.061 0.000 1.009 92 E CA -1.475 54.877 56.400 -0.079 0.000 0.902 92 E CB 0.408 30.081 29.700 -0.044 0.000 0.972 92 E HN 0.334 nan 8.360 nan 0.000 0.439 93 P HA -0.223 nan 4.420 nan 0.000 0.217 93 P C 0.741 178.090 177.300 0.083 0.000 1.162 93 P CA 1.346 64.451 63.100 0.007 0.000 0.901 93 P CB 0.201 31.917 31.700 0.026 0.000 0.793 94 D N -1.466 118.977 120.400 0.071 0.000 2.309 94 D HA -0.078 4.572 4.640 0.015 0.000 0.212 94 D C 1.367 177.718 176.300 0.084 0.000 0.968 94 D CA 0.845 54.903 54.000 0.096 0.000 0.882 94 D CB -0.093 40.741 40.800 0.058 0.000 0.918 94 D HN 0.112 nan 8.370 nan 0.000 0.503 95 L N 0.372 121.618 121.223 0.038 0.000 2.607 95 L HA 0.101 4.450 4.340 0.015 0.000 0.228 95 L C 0.437 177.306 176.870 -0.000 0.000 1.123 95 L CA 0.091 54.945 54.840 0.023 0.000 0.890 95 L CB -0.026 42.035 42.059 0.004 0.000 1.103 95 L HN -0.264 nan 8.230 nan 0.000 0.468 96 V N 1.372 121.256 119.914 -0.049 0.000 2.585 96 V HA -0.007 4.122 4.120 0.015 0.000 0.296 96 V C 0.760 176.774 176.094 -0.134 0.000 1.035 96 V CA -0.211 61.976 62.300 -0.188 0.000 1.084 96 V CB 0.621 32.137 31.823 -0.513 0.000 0.953 96 V HN 0.337 nan 8.190 nan 0.000 0.483 97 N N 3.907 122.555 118.700 -0.086 0.000 2.482 97 N HA 0.203 4.953 4.740 0.015 0.000 0.242 97 N C 0.399 175.907 175.510 -0.004 0.000 1.100 97 N CA -0.104 52.953 53.050 0.012 0.000 0.946 97 N CB 0.260 38.767 38.487 0.033 0.000 1.227 97 N HN 0.503 nan 8.380 nan 0.000 0.508 98 F N 1.832 121.858 119.950 0.126 0.000 2.502 98 F HA 0.030 4.564 4.527 0.012 0.000 0.298 98 F C 2.205 178.057 175.800 0.087 0.000 1.111 98 F CA 0.656 58.742 58.000 0.143 0.000 1.445 98 F CB -0.021 39.127 39.000 0.247 0.000 1.081 98 F HN 0.626 nan 8.300 nan 0.000 0.558 99 A N -0.357 122.586 122.820 0.205 0.000 2.216 99 A HA -0.114 4.215 4.320 0.015 0.000 0.214 99 A C 1.846 179.485 177.584 0.091 0.000 1.160 99 A CA 1.038 53.157 52.037 0.138 0.000 0.725 99 A CB -0.627 18.439 19.000 0.111 0.000 0.784 99 A HN 0.428 nan 8.150 nan 0.000 0.472 100 E N -0.718 119.521 120.200 0.064 0.000 2.489 100 E HA 0.156 4.515 4.350 0.015 0.000 0.193 100 E C -0.450 176.131 176.600 -0.032 0.000 1.057 100 E CA 0.035 56.443 56.400 0.012 0.000 0.866 100 E CB 0.140 29.841 29.700 0.001 0.000 0.916 100 E HN 0.625 nan 8.360 nan 0.000 0.500 101 I N 2.046 122.618 120.570 0.004 0.000 2.479 101 I HA 0.139 4.318 4.170 0.015 0.000 0.279 101 I C -0.206 175.907 176.117 -0.007 0.000 1.102 101 I CA -0.322 60.932 61.300 -0.077 0.000 1.196 101 I CB 0.677 38.683 38.000 0.011 0.000 1.427 101 I HN -0.051 nan 8.210 nan 0.000 0.503 102 E N 4.994 125.169 120.200 -0.042 0.000 2.200 102 E HA 0.352 4.711 4.350 0.015 0.000 0.283 102 E C -0.937 175.660 176.600 -0.006 0.000 1.015 102 E CA -0.637 55.771 56.400 0.013 0.000 0.819 102 E CB 1.466 31.170 29.700 0.007 0.000 1.081 102 E HN 0.268 nan 8.360 nan 0.000 0.397 103 V N 6.297 126.236 119.914 0.041 0.000 2.389 103 V HA 0.157 4.286 4.120 0.015 0.000 0.264 103 V C -0.143 175.952 176.094 0.002 0.000 1.049 103 V CA -0.487 61.827 62.300 0.023 0.000 0.932 103 V CB 0.635 32.486 31.823 0.047 0.000 1.011 103 V HN 0.578 nan 8.190 nan 0.000 0.475 104 L N 9.865 131.073 121.223 -0.024 0.000 2.276 104 L HA 0.661 5.010 4.340 0.015 0.000 0.286 104 L C -2.244 174.587 176.870 -0.066 0.000 1.024 104 L CA -1.568 53.241 54.840 -0.052 0.000 0.826 104 L CB 1.693 43.727 42.059 -0.042 0.000 1.211 104 L HN 0.403 nan 8.230 nan 0.000 0.422 105 P HA 0.288 nan 4.420 nan 0.000 0.288 105 P C -1.274 175.969 177.300 -0.095 0.000 1.267 105 P CA -0.449 62.577 63.100 -0.124 0.000 0.815 105 P CB 1.239 32.770 31.700 -0.283 0.000 0.989 106 D N 2.004 122.401 120.400 -0.004 0.000 2.447 106 D HA 0.045 4.694 4.640 0.015 0.000 0.265 106 D C 1.229 177.492 176.300 -0.062 0.000 1.250 106 D CA -0.488 53.524 54.000 0.021 0.000 1.046 106 D CB 0.467 41.367 40.800 0.167 0.000 1.095 106 D HN 0.367 nan 8.370 nan 0.000 0.555 107 R N -1.057 119.291 120.500 -0.254 0.000 2.280 107 R HA 0.020 4.369 4.340 0.015 0.000 0.207 107 R C 0.785 176.740 176.300 -0.575 0.000 1.043 107 R CA 0.598 56.364 56.100 -0.557 0.000 1.006 107 R CB -0.257 29.523 30.300 -0.867 0.000 0.885 107 R HN 0.502 nan 8.270 nan 0.000 0.467 108 W N 0.470 121.785 121.300 0.026 0.000 3.132 108 W HA 0.346 5.014 4.660 0.012 0.000 0.364 108 W C 0.536 177.082 176.519 0.044 0.000 1.129 108 W CA 0.106 57.471 57.345 0.032 0.000 1.815 108 W CB 0.812 30.284 29.460 0.021 0.000 1.099 108 W HN 0.460 nan 8.180 nan 0.000 0.605 109 G N 1.445 110.363 108.800 0.196 0.000 2.175 109 G HA2 -0.298 3.671 3.960 0.015 0.000 0.244 109 G HA3 -0.298 3.671 3.960 0.015 0.000 0.244 109 G C 0.356 175.345 174.900 0.148 0.000 0.982 109 G CA -0.364 44.838 45.100 0.170 0.000 0.641 109 G HN 0.073 nan 8.290 nan 0.000 0.527 110 R N -0.096 120.500 120.500 0.159 0.000 2.694 110 R HA 0.535 4.884 4.340 0.015 0.000 0.268 110 R C 0.765 177.113 176.300 0.079 0.000 1.061 110 R CA 0.456 56.624 56.100 0.113 0.000 1.133 110 R CB 0.775 31.143 30.300 0.114 0.000 1.020 110 R HN 0.949 nan 8.270 nan 0.000 0.475 111 V N -1.744 118.205 119.914 0.058 0.000 2.823 111 V HA 0.966 5.095 4.120 0.015 0.000 0.312 111 V C -0.529 175.579 176.094 0.024 0.000 1.072 111 V CA -1.082 61.240 62.300 0.037 0.000 0.937 111 V CB 1.977 33.824 31.823 0.039 0.000 1.013 111 V HN 0.811 nan 8.190 nan 0.000 0.430 112 A N 4.079 126.903 122.820 0.007 0.000 2.498 112 A HA 0.872 5.201 4.320 0.015 0.000 0.298 112 A C -0.889 176.678 177.584 -0.028 0.000 1.075 112 A CA -0.897 51.138 52.037 -0.005 0.000 0.714 112 A CB 1.681 20.677 19.000 -0.006 0.000 1.299 112 A HN 1.033 nan 8.150 nan 0.000 0.407 113 L N 1.250 122.443 121.223 -0.050 0.000 2.331 113 L HA 0.484 4.833 4.340 0.015 0.000 0.278 113 L C 0.226 177.016 176.870 -0.134 0.000 1.106 113 L CA -0.093 54.679 54.840 -0.114 0.000 0.824 113 L CB 1.202 43.154 42.059 -0.178 0.000 1.142 113 L HN 0.853 nan 8.230 nan 0.000 0.443 114 Q N 3.998 123.715 119.800 -0.138 0.000 2.309 114 Q HA 0.536 4.885 4.340 0.015 0.000 0.270 114 Q C -1.546 174.358 176.000 -0.161 0.000 1.023 114 Q CA -0.449 55.278 55.803 -0.127 0.000 0.758 114 Q CB 1.476 30.169 28.738 -0.075 0.000 1.247 114 Q HN 0.545 nan 8.270 nan 0.000 0.455 115 L N 3.747 124.851 121.223 -0.199 0.000 2.357 115 L HA 0.624 4.973 4.340 0.015 0.000 0.273 115 L C -0.161 176.636 176.870 -0.122 0.000 1.080 115 L CA -0.677 54.035 54.840 -0.212 0.000 0.803 115 L CB 1.125 43.004 42.059 -0.300 0.000 1.174 115 L HN 0.658 nan 8.230 nan 0.000 0.443 116 K N 0.357 120.703 120.400 -0.089 0.000 2.466 116 K HA 0.803 5.132 4.320 0.015 0.000 0.260 116 K C 0.256 176.837 176.600 -0.032 0.000 1.011 116 K CA -0.500 55.757 56.287 -0.050 0.000 0.871 116 K CB 1.508 33.990 32.500 -0.029 0.000 1.404 116 K HN 0.600 nan 8.250 nan 0.000 0.450 117 G N 1.229 110.019 108.800 -0.017 0.000 2.634 117 G HA2 -0.448 3.521 3.960 0.015 0.000 0.309 117 G HA3 -0.448 3.521 3.960 0.015 0.000 0.309 117 G C 0.870 175.773 174.900 0.005 0.000 1.265 117 G CA 0.957 46.056 45.100 -0.002 0.000 0.998 117 G HN 0.948 nan 8.290 nan 0.000 0.551 118 E N -0.487 119.726 120.200 0.021 0.000 2.038 118 E HA -0.116 4.243 4.350 0.015 0.000 0.195 118 E C 2.831 179.470 176.600 0.066 0.000 1.000 118 E CA 2.132 58.558 56.400 0.043 0.000 0.803 118 E CB -0.264 29.464 29.700 0.047 0.000 0.750 118 E HN 0.394 nan 8.360 nan 0.000 0.448 119 V N 1.277 121.228 119.914 0.062 0.000 2.282 119 V HA -0.328 3.801 4.120 0.015 0.000 0.249 119 V C 2.477 178.528 176.094 -0.073 0.000 1.057 119 V CA 2.045 64.391 62.300 0.078 0.000 1.032 119 V CB -0.906 30.960 31.823 0.072 0.000 0.645 119 V HN 0.474 nan 8.190 nan 0.000 0.447 120 A N -0.284 122.482 122.820 -0.089 0.000 1.902 120 A HA -0.125 4.204 4.320 0.015 0.000 0.217 120 A C 2.404 179.934 177.584 -0.090 0.000 1.181 120 A CA 2.250 54.212 52.037 -0.124 0.000 0.623 120 A CB -0.785 18.160 19.000 -0.093 0.000 0.818 120 A HN 0.594 nan 8.150 nan 0.000 0.443 121 A N -0.338 122.462 122.820 -0.033 0.000 1.873 121 A HA -0.118 4.211 4.320 0.015 0.000 0.215 121 A C 2.124 179.723 177.584 0.024 0.000 1.186 121 A CA 1.710 53.744 52.037 -0.004 0.000 0.616 121 A CB -0.389 18.619 19.000 0.014 0.000 0.823 121 A HN 0.514 nan 8.150 nan 0.000 0.442 122 K N -0.896 119.551 120.400 0.077 0.000 2.155 122 K HA -0.008 4.321 4.320 0.015 0.000 0.203 122 K C 1.851 178.590 176.600 0.231 0.000 1.052 122 K CA 0.942 57.343 56.287 0.189 0.000 0.948 122 K CB -0.273 32.403 32.500 0.294 0.000 0.728 122 K HN 0.367 nan 8.250 nan 0.000 0.448 123 L N 1.754 122.906 121.223 -0.119 0.000 2.012 123 L HA -0.246 4.103 4.340 0.015 0.000 0.210 123 L C 2.456 179.221 176.870 -0.174 0.000 1.073 123 L CA 1.845 56.398 54.840 -0.479 0.000 0.748 123 L CB -0.486 41.095 42.059 -0.796 0.000 0.891 123 L HN 0.096 nan 8.230 nan 0.000 0.431 124 Q N 0.148 119.883 119.800 -0.107 0.000 2.084 124 Q HA -0.251 4.098 4.340 0.015 0.000 0.202 124 Q C 2.085 178.088 176.000 0.006 0.000 0.978 124 Q CA 2.303 58.078 55.803 -0.046 0.000 0.844 124 Q CB -0.312 28.405 28.738 -0.036 0.000 0.898 124 Q HN 0.781 nan 8.270 nan 0.000 0.426 125 E N -0.916 119.305 120.200 0.034 0.000 2.285 125 E HA -0.095 4.264 4.350 0.015 0.000 0.194 125 E C 1.711 178.358 176.600 0.079 0.000 0.997 125 E CA 1.167 57.599 56.400 0.054 0.000 0.845 125 E CB -0.149 29.583 29.700 0.054 0.000 0.782 125 E HN 0.394 nan 8.360 nan 0.000 0.491 126 S N 1.661 117.435 115.700 0.124 0.000 2.406 126 S HA -0.031 4.448 4.470 0.015 0.000 0.224 126 S C 2.017 176.684 174.600 0.111 0.000 1.030 126 S CA 0.791 59.084 58.200 0.154 0.000 0.958 126 S CB -0.500 62.886 63.200 0.310 0.000 0.811 126 S HN 0.579 nan 8.310 nan 0.000 0.489 127 I N -3.082 117.529 120.570 0.068 0.000 4.390 127 I HA 0.607 4.787 4.170 0.015 0.000 0.334 127 I C 0.864 177.020 176.117 0.065 0.000 1.379 127 I CA -0.305 61.016 61.300 0.035 0.000 1.197 127 I CB 0.308 38.207 38.000 -0.168 0.000 1.396 127 I HN 0.423 nan 8.210 nan 0.000 0.511 128 G N 2.126 110.949 108.800 0.039 0.000 2.553 128 G HA2 -0.229 3.740 3.960 0.015 0.000 0.242 128 G HA3 -0.229 3.740 3.960 0.015 0.000 0.242 128 G C -0.891 174.019 174.900 0.017 0.000 1.277 128 G CA 0.123 45.246 45.100 0.038 0.000 0.910 128 G HN 0.392 nan 8.290 nan 0.000 0.576 129 D N 0.750 121.169 120.400 0.031 0.000 2.414 129 D HA 0.450 5.099 4.640 0.015 0.000 0.242 129 D C 0.908 177.233 176.300 0.041 0.000 1.129 129 D CA 0.904 54.916 54.000 0.019 0.000 0.885 129 D CB 1.436 42.249 40.800 0.021 0.000 1.198 129 D HN 1.303 nan 8.370 nan 0.000 0.437 130 V N -0.937 118.987 119.914 0.017 0.000 3.040 130 V HA 0.648 4.777 4.120 0.015 0.000 0.312 130 V C -0.597 175.514 176.094 0.029 0.000 1.115 130 V CA -0.972 61.351 62.300 0.038 0.000 0.998 130 V CB 2.288 34.114 31.823 0.005 0.000 1.042 130 V HN 0.474 nan 8.190 nan 0.000 0.433 131 E N 2.076 122.305 120.200 0.049 0.000 2.210 131 E HA 0.718 5.077 4.350 0.015 0.000 0.266 131 E C -1.733 174.897 176.600 0.050 0.000 0.883 131 E CA -0.770 55.652 56.400 0.036 0.000 0.761 131 E CB 1.993 31.713 29.700 0.033 0.000 1.156 131 E HN 0.832 nan 8.360 nan 0.000 0.412 132 L N 2.876 124.122 121.223 0.038 0.000 2.346 132 L HA 0.833 5.182 4.340 0.015 0.000 0.274 132 L C -0.596 176.300 176.870 0.044 0.000 1.007 132 L CA -0.891 53.983 54.840 0.057 0.000 0.818 132 L CB 2.011 44.103 42.059 0.055 0.000 1.284 132 L HN 0.621 nan 8.230 nan 0.000 0.424 133 A N 2.970 125.823 122.820 0.055 0.000 2.386 133 A HA 0.891 5.220 4.320 0.015 0.000 0.311 133 A C -1.538 176.077 177.584 0.052 0.000 1.068 133 A CA -0.430 51.633 52.037 0.043 0.000 0.743 133 A CB 1.932 20.955 19.000 0.037 0.000 1.258 133 A HN 0.537 nan 8.150 nan 0.000 0.429 134 L N 1.136 122.385 121.223 0.044 0.000 2.393 134 L HA 0.911 5.260 4.340 0.015 0.000 0.260 134 L C -0.385 176.509 176.870 0.040 0.000 1.002 134 L CA 0.115 54.983 54.840 0.047 0.000 0.818 134 L CB 2.279 44.365 42.059 0.044 0.000 1.369 134 L HN 0.891 nan 8.230 nan 0.000 0.412 135 S N 2.967 118.692 115.700 0.041 0.000 2.535 135 S HA 0.791 5.270 4.470 0.015 0.000 0.272 135 S C -1.579 173.046 174.600 0.041 0.000 1.149 135 S CA -0.524 57.699 58.200 0.039 0.000 0.888 135 S CB 0.902 64.121 63.200 0.032 0.000 1.110 135 S HN 0.563 nan 8.310 nan 0.000 0.463 136 I N 2.499 123.096 120.570 0.045 0.000 2.647 136 I HA 0.617 4.796 4.170 0.015 0.000 0.295 136 I C -0.353 175.795 176.117 0.053 0.000 1.078 136 I CA -0.568 60.764 61.300 0.053 0.000 1.048 136 I CB 2.284 40.319 38.000 0.058 0.000 1.239 136 I HN 0.561 nan 8.210 nan 0.000 0.421 137 S N 3.660 119.396 115.700 0.059 0.000 2.569 137 S HA 0.757 5.236 4.470 0.015 0.000 0.280 137 S C -1.403 173.248 174.600 0.086 0.000 1.111 137 S CA -0.506 57.706 58.200 0.020 0.000 0.887 137 S CB 1.258 64.460 63.200 0.003 0.000 1.095 137 S HN 0.790 nan 8.310 nan 0.000 0.476 138 H N 0.243 119.338 119.070 0.041 0.000 2.980 138 H HA 0.888 5.451 4.556 0.011 0.000 0.367 138 H C -1.565 173.796 175.328 0.055 0.000 1.206 138 H CA -0.706 55.372 56.048 0.049 0.000 1.126 138 H CB 1.728 31.507 29.762 0.027 0.000 1.838 138 H HN 0.475 nan 8.280 nan 0.000 0.552 139 D N -0.150 120.354 120.400 0.173 0.000 2.685 139 D HA 0.413 5.062 4.640 0.015 0.000 0.236 139 D C 0.910 177.310 176.300 0.166 0.000 1.233 139 D CA 0.905 54.980 54.000 0.126 0.000 0.760 139 D CB 1.858 42.691 40.800 0.055 0.000 1.410 139 D HN 1.116 nan 8.370 nan 0.000 0.439 140 G N 2.281 111.161 108.800 0.133 0.000 2.651 140 G HA2 -0.289 3.680 3.960 0.015 0.000 0.315 140 G HA3 -0.289 3.680 3.960 0.015 0.000 0.315 140 G C 0.278 175.237 174.900 0.097 0.000 1.258 140 G CA 0.737 45.912 45.100 0.124 0.000 1.002 140 G HN 0.629 nan 8.290 nan 0.000 0.551 141 D N 0.436 120.891 120.400 0.092 0.000 2.463 141 D HA 0.367 5.016 4.640 0.015 0.000 0.224 141 D C -0.423 175.640 176.300 -0.397 0.000 1.174 141 D CA 0.393 54.306 54.000 -0.146 0.000 0.829 141 D CB 0.397 41.068 40.800 -0.216 0.000 0.993 141 D HN 0.301 nan 8.370 nan 0.000 0.497 142 Y N 0.381 120.726 120.300 0.074 0.000 2.477 142 Y HA 0.536 5.097 4.550 0.017 0.000 0.347 142 Y C -0.093 175.862 175.900 0.092 0.000 0.981 142 Y CA -1.089 57.065 58.100 0.090 0.000 1.033 142 Y CB 1.977 40.501 38.460 0.108 0.000 1.245 142 Y HN -0.163 nan 8.280 nan 0.000 0.455 143 A N 1.238 124.177 122.820 0.197 0.000 2.356 143 A HA 0.875 5.204 4.320 0.015 0.000 0.323 143 A C -0.769 176.904 177.584 0.148 0.000 1.119 143 A CA -0.697 51.437 52.037 0.161 0.000 0.790 143 A CB 1.869 20.892 19.000 0.038 0.000 1.273 143 A HN 0.598 nan 8.150 nan 0.000 0.452 144 T N -0.592 114.032 114.554 0.117 0.000 2.923 144 T HA 0.702 5.061 4.350 0.015 0.000 0.311 144 T C -1.002 173.734 174.700 0.059 0.000 1.183 144 T CA 0.354 62.503 62.100 0.083 0.000 1.020 144 T CB 1.366 70.280 68.868 0.077 0.000 1.165 144 T HN 1.940 nan 8.240 nan 0.000 0.482 145 A N 3.488 126.333 122.820 0.041 0.000 2.515 145 A HA 0.883 5.212 4.320 0.015 0.000 0.296 145 A C -1.824 175.781 177.584 0.035 0.000 1.094 145 A CA -0.703 51.356 52.037 0.037 0.000 0.718 145 A CB 1.808 20.827 19.000 0.032 0.000 1.307 145 A HN 0.756 nan 8.150 nan 0.000 0.408 146 L N 1.063 122.310 121.223 0.039 0.000 2.408 146 L HA 0.711 5.060 4.340 0.015 0.000 0.268 146 L C -1.304 175.598 176.870 0.052 0.000 0.986 146 L CA -0.345 54.519 54.840 0.040 0.000 0.820 146 L CB 1.225 43.304 42.059 0.033 0.000 1.303 146 L HN 1.022 nan 8.230 nan 0.000 0.411 147 C N 6.347 125.684 119.300 0.062 0.000 2.408 147 C HA 0.678 5.147 4.460 0.015 0.000 0.321 147 C C -0.936 174.098 174.990 0.074 0.000 1.245 147 C CA -0.711 58.358 59.018 0.085 0.000 1.523 147 C CB 1.035 28.853 27.740 0.131 0.000 2.178 147 C HN 0.741 nan 8.230 nan 0.000 0.488 148 L N 5.955 127.222 121.223 0.074 0.000 2.329 148 L HA 0.661 5.011 4.340 0.015 0.000 0.279 148 L C -0.480 176.442 176.870 0.087 0.000 1.014 148 L CA -0.361 54.521 54.840 0.069 0.000 0.814 148 L CB 1.544 43.635 42.059 0.053 0.000 1.257 148 L HN 0.790 nan 8.230 nan 0.000 0.424 149 L N 5.444 126.727 121.223 0.100 0.000 2.406 149 L HA 0.558 4.907 4.340 0.015 0.000 0.272 149 L C -0.704 176.273 176.870 0.177 0.000 0.980 149 L CA -0.502 54.412 54.840 0.124 0.000 0.831 149 L CB 1.316 43.436 42.059 0.103 0.000 1.253 149 L HN 0.675 nan 8.230 nan 0.000 0.406 150 R N 4.125 124.728 120.500 0.171 0.000 2.599 150 R HA 0.637 4.987 4.340 0.015 0.000 0.295 150 R C -1.673 174.774 176.300 0.245 0.000 0.963 150 R CA -0.704 55.502 56.100 0.177 0.000 0.883 150 R CB 1.667 32.013 30.300 0.076 0.000 1.171 150 R HN 0.656 nan 8.270 nan 0.000 0.450 151 Y N -0.904 119.405 120.300 0.016 0.000 2.689 151 Y HA 0.544 5.101 4.550 0.012 0.000 0.333 151 Y C -1.217 174.692 175.900 0.014 0.000 1.190 151 Y CA -1.451 56.658 58.100 0.014 0.000 1.063 151 Y CB 1.571 40.043 38.460 0.021 0.000 1.294 151 Y HN 0.532 nan 8.280 nan 0.000 0.466 152 Q N 1.026 120.840 119.800 0.024 0.000 2.240 152 Q HA 0.626 4.975 4.340 0.015 0.000 0.260 152 Q C -0.943 175.024 176.000 -0.055 0.000 1.018 152 Q CA -0.820 54.945 55.803 -0.064 0.000 0.898 152 Q CB 1.533 30.273 28.738 0.003 0.000 1.301 152 Q HN 0.676 nan 8.270 nan 0.000 0.469 153 R N 0.000 120.462 120.500 -0.064 0.000 2.786 153 R HA 0.000 4.349 4.340 0.015 0.000 0.208 153 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 153 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535