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 1gh0_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.172 0.000 1.302 2 K N 2.140 122.478 120.400 -0.104 0.000 2.219 2 K HA 0.536 4.856 4.320 -0.000 0.000 0.280 2 K C -1.143 175.398 176.600 -0.097 0.000 1.104 2 K CA 0.390 56.624 56.287 -0.088 0.000 0.925 2 K CB 0.087 32.539 32.500 -0.080 0.000 1.261 2 K HN 0.654 nan 8.250 nan 0.000 0.445 3 T N 1.244 115.746 114.554 -0.087 0.000 2.900 3 T HA 0.426 4.776 4.350 -0.000 0.000 0.303 3 T C -2.143 172.507 174.700 -0.083 0.000 1.142 3 T CA -1.982 60.066 62.100 -0.087 0.000 1.007 3 T CB 1.605 70.417 68.868 -0.094 0.000 1.156 3 T HN 0.144 nan 8.240 nan 0.000 0.490 4 P HA -0.115 nan 4.420 nan 0.000 0.214 4 P C 1.617 178.851 177.300 -0.110 0.000 1.169 4 P CA 0.804 63.844 63.100 -0.100 0.000 0.908 4 P CB -0.020 31.604 31.700 -0.127 0.000 0.791 5 L N -1.298 119.845 121.223 -0.133 0.000 2.017 5 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 5 L C 2.430 179.253 176.870 -0.079 0.000 1.073 5 L CA 2.087 56.857 54.840 -0.117 0.000 0.745 5 L CB -2.056 39.929 42.059 -0.123 0.000 0.894 5 L HN 0.010 nan 8.230 nan 0.000 0.432 6 T N -1.375 113.134 114.554 -0.074 0.000 2.777 6 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 6 T C 1.858 176.524 174.700 -0.058 0.000 1.040 6 T CA 1.396 63.459 62.100 -0.062 0.000 1.141 6 T CB 0.025 68.854 68.868 -0.066 0.000 0.868 6 T HN 0.250 nan 8.240 nan 0.000 0.444 7 E N 0.686 120.850 120.200 -0.060 0.000 2.106 7 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 7 E C 2.220 178.792 176.600 -0.046 0.000 0.984 7 E CA 0.944 57.313 56.400 -0.051 0.000 0.806 7 E CB -0.233 29.437 29.700 -0.050 0.000 0.750 7 E HN 0.448 nan 8.360 nan 0.000 0.458 8 A N -0.131 122.657 122.820 -0.052 0.000 1.898 8 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 8 A C 2.376 179.935 177.584 -0.041 0.000 1.181 8 A CA 1.369 53.378 52.037 -0.047 0.000 0.620 8 A CB -0.533 18.433 19.000 -0.057 0.000 0.819 8 A HN 0.202 nan 8.150 nan 0.000 0.442 9 V N -0.478 119.410 119.914 -0.045 0.000 2.453 9 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 9 V C 2.776 178.844 176.094 -0.044 0.000 1.048 9 V CA 2.145 64.419 62.300 -0.043 0.000 1.049 9 V CB -0.584 31.213 31.823 -0.043 0.000 0.672 9 V HN 0.547 nan 8.190 nan 0.000 0.457 10 S N -0.414 115.260 115.700 -0.043 0.000 2.356 10 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 10 S C 2.001 176.580 174.600 -0.036 0.000 1.032 10 S CA 1.677 59.853 58.200 -0.040 0.000 1.005 10 S CB -0.265 62.911 63.200 -0.039 0.000 0.867 10 S HN 0.394 nan 8.310 nan 0.000 0.449 11 V N 1.723 121.617 119.914 -0.032 0.000 2.307 11 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 11 V C 2.374 178.452 176.094 -0.026 0.000 1.045 11 V CA 1.894 64.178 62.300 -0.026 0.000 1.024 11 V CB -0.971 30.839 31.823 -0.022 0.000 0.651 11 V HN 0.474 nan 8.190 nan 0.000 0.449 12 A N -0.368 122.435 122.820 -0.029 0.000 1.883 12 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 12 A C 2.079 179.635 177.584 -0.046 0.000 1.186 12 A CA 2.275 54.294 52.037 -0.030 0.000 0.624 12 A CB -1.007 17.975 19.000 -0.029 0.000 0.822 12 A HN 0.661 nan 8.150 nan 0.000 0.444 13 D N -0.113 120.254 120.400 -0.054 0.000 2.123 13 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 13 D C 2.340 178.609 176.300 -0.051 0.000 0.992 13 D CA 2.009 55.971 54.000 -0.064 0.000 0.833 13 D CB -0.173 40.591 40.800 -0.060 0.000 0.954 13 D HN 0.475 nan 8.370 nan 0.000 0.455 14 S N -0.851 114.826 115.700 -0.039 0.000 2.447 14 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 14 S C 1.776 176.361 174.600 -0.026 0.000 1.006 14 S CA 0.860 59.042 58.200 -0.031 0.000 0.957 14 S CB -0.288 62.897 63.200 -0.026 0.000 0.773 14 S HN 0.324 nan 8.310 nan 0.000 0.507 15 Q N 0.140 119.925 119.800 -0.026 0.000 2.392 15 Q HA 0.320 4.660 4.340 -0.000 0.000 0.203 15 Q C 1.204 177.192 176.000 -0.021 0.000 0.917 15 Q CA 0.257 56.050 55.803 -0.018 0.000 0.939 15 Q CB 0.159 28.890 28.738 -0.010 0.000 1.063 15 Q HN 0.759 nan 8.270 nan 0.000 0.516 16 G N 2.100 110.877 108.800 -0.039 0.000 2.198 16 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 16 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 16 G C -0.210 174.657 174.900 -0.055 0.000 1.025 16 G CA 0.487 45.555 45.100 -0.053 0.000 0.769 16 G HN 0.325 nan 8.290 nan 0.000 0.507 17 R N -1.430 119.042 120.500 -0.046 0.000 2.873 17 R HA 0.790 5.130 4.340 -0.000 0.000 0.264 17 R C -0.232 176.048 176.300 -0.033 0.000 1.026 17 R CA -1.173 54.926 56.100 -0.001 0.000 1.002 17 R CB 1.063 31.392 30.300 0.049 0.000 1.174 17 R HN -0.000 nan 8.270 nan 0.000 0.488 18 F N 0.758 120.701 119.950 -0.011 0.000 2.440 18 F HA 0.199 4.726 4.527 -0.000 0.000 0.323 18 F C 0.908 176.699 175.800 -0.016 0.000 1.192 18 F CA -0.307 57.685 58.000 -0.013 0.000 1.252 18 F CB 0.539 39.533 39.000 -0.011 0.000 1.214 18 F HN 0.166 nan 8.300 nan 0.000 0.578 19 L N 1.725 123.061 121.223 0.189 0.000 2.461 19 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 19 L C 0.411 177.334 176.870 0.087 0.000 1.197 19 L CA 0.004 54.898 54.840 0.090 0.000 0.836 19 L CB 0.534 42.625 42.059 0.054 0.000 1.105 19 L HN 0.775 nan 8.230 nan 0.000 0.477 20 S N -0.746 114.980 115.700 0.043 0.000 2.874 20 S HA 0.304 4.774 4.470 -0.000 0.000 0.318 20 S C 0.879 175.483 174.600 0.007 0.000 1.109 20 S CA -0.029 58.188 58.200 0.029 0.000 0.878 20 S CB 1.208 64.427 63.200 0.031 0.000 1.307 20 S HN 0.622 nan 8.310 nan 0.000 0.592 21 S N 0.056 115.762 115.700 0.010 0.000 2.419 21 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 21 S C 1.627 176.232 174.600 0.009 0.000 1.016 21 S CA 1.650 59.857 58.200 0.011 0.000 0.974 21 S CB -1.504 61.715 63.200 0.031 0.000 0.786 21 S HN 0.731 nan 8.310 nan 0.000 0.492 22 T N 2.381 116.941 114.554 0.010 0.000 2.708 22 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 22 T C 1.672 176.366 174.700 -0.009 0.000 1.037 22 T CA 1.916 64.021 62.100 0.008 0.000 1.146 22 T CB -0.450 68.423 68.868 0.008 0.000 0.865 22 T HN 0.549 nan 8.240 nan 0.000 0.435 23 E N 0.537 120.725 120.200 -0.021 0.000 2.204 23 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 23 E C 1.997 178.548 176.600 -0.082 0.000 0.989 23 E CA 0.491 56.867 56.400 -0.042 0.000 0.824 23 E CB -0.271 29.411 29.700 -0.031 0.000 0.756 23 E HN 0.488 nan 8.360 nan 0.000 0.477 24 I N 0.425 120.932 120.570 -0.105 0.000 2.439 24 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 24 I C 2.217 178.153 176.117 -0.302 0.000 1.139 24 I CA 0.982 62.139 61.300 -0.239 0.000 1.438 24 I CB -0.060 37.797 38.000 -0.239 0.000 1.085 24 I HN 0.112 nan 8.210 nan 0.000 0.427 25 Q N -0.041 119.712 119.800 -0.078 0.000 2.167 25 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 25 Q C 2.358 178.390 176.000 0.054 0.000 0.970 25 Q CA 1.197 57.051 55.803 0.086 0.000 0.855 25 Q CB 0.134 28.936 28.738 0.106 0.000 0.911 25 Q HN 0.349 nan 8.270 nan 0.000 0.438 26 V N 0.443 120.343 119.914 -0.023 0.000 2.295 26 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 26 V C 2.194 178.237 176.094 -0.085 0.000 1.049 26 V CA 1.862 64.138 62.300 -0.042 0.000 1.024 26 V CB -0.914 30.872 31.823 -0.061 0.000 0.648 26 V HN 0.432 nan 8.190 nan 0.000 0.447 27 A N -0.489 122.246 122.820 -0.142 0.000 1.902 27 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 27 A C 2.043 179.599 177.584 -0.047 0.000 1.181 27 A CA 1.778 53.682 52.037 -0.222 0.000 0.623 27 A CB -0.700 18.214 19.000 -0.143 0.000 0.818 27 A HN 0.443 nan 8.150 nan 0.000 0.443 28 F N 0.466 120.461 119.950 0.075 0.000 2.161 28 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 28 F C 2.616 178.455 175.800 0.065 0.000 1.089 28 F CA 0.661 58.737 58.000 0.128 0.000 1.282 28 F CB -1.215 37.836 39.000 0.085 0.000 1.010 28 F HN 0.266 nan 8.300 nan 0.000 0.485 29 G N -0.815 108.100 108.800 0.192 0.000 2.402 29 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 29 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 29 G C 1.788 176.698 174.900 0.016 0.000 1.162 29 G CA 0.873 46.025 45.100 0.086 0.000 0.777 29 G HN 0.207 nan 8.290 nan 0.000 0.539 30 R N 0.157 120.596 120.500 -0.103 0.000 2.073 30 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 30 R C 2.151 178.353 176.300 -0.165 0.000 1.134 30 R CA 1.315 57.283 56.100 -0.220 0.000 0.952 30 R CB -0.917 29.108 30.300 -0.459 0.000 0.850 30 R HN 0.321 nan 8.270 nan 0.000 0.433 31 F N 0.703 120.700 119.950 0.079 0.000 2.259 31 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 31 F C 2.454 178.298 175.800 0.072 0.000 1.088 31 F CA 1.264 59.313 58.000 0.080 0.000 1.358 31 F CB -0.628 38.439 39.000 0.111 0.000 1.040 31 F HN 0.097 nan 8.300 nan 0.000 0.505 32 R N 0.454 121.092 120.500 0.230 0.000 2.073 32 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 32 R C 2.178 178.539 176.300 0.101 0.000 1.134 32 R CA 1.791 57.973 56.100 0.137 0.000 0.952 32 R CB -0.384 29.970 30.300 0.091 0.000 0.850 32 R HN 0.231 nan 8.270 nan 0.000 0.433 33 Q N 0.259 120.107 119.800 0.080 0.000 2.167 33 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 33 Q C 1.831 177.872 176.000 0.068 0.000 0.970 33 Q CA 1.778 57.614 55.803 0.055 0.000 0.855 33 Q CB -0.205 28.551 28.738 0.030 0.000 0.911 33 Q HN 0.459 nan 8.270 nan 0.000 0.438 34 A N 0.622 123.499 122.820 0.094 0.000 2.032 34 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 34 A C 1.822 179.463 177.584 0.095 0.000 1.165 34 A CA 1.750 53.851 52.037 0.106 0.000 0.645 34 A CB -0.458 18.647 19.000 0.176 0.000 0.807 34 A HN 0.406 nan 8.150 nan 0.000 0.453 35 K N -0.376 120.078 120.400 0.091 0.000 1.991 35 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 35 K C 2.403 179.035 176.600 0.052 0.000 1.049 35 K CA 1.363 57.691 56.287 0.068 0.000 0.932 35 K CB -0.409 32.127 32.500 0.059 0.000 0.717 35 K HN 0.432 nan 8.250 nan 0.000 0.441 36 A N 1.322 124.169 122.820 0.045 0.000 1.902 36 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 36 A C 2.481 180.088 177.584 0.038 0.000 1.181 36 A CA 1.924 53.981 52.037 0.033 0.000 0.623 36 A CB -1.295 17.719 19.000 0.023 0.000 0.818 36 A HN 0.453 nan 8.150 nan 0.000 0.443 37 G N -0.226 108.605 108.800 0.052 0.000 2.440 37 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 37 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 37 G C 1.563 176.502 174.900 0.064 0.000 1.154 37 G CA 1.081 46.221 45.100 0.068 0.000 0.767 37 G HN 0.426 nan 8.290 nan 0.000 0.552 38 L N 0.732 121.992 121.223 0.062 0.000 2.093 38 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 38 L C 3.018 179.917 176.870 0.049 0.000 1.085 38 L CA 1.595 56.471 54.840 0.059 0.000 0.755 38 L CB -0.371 41.724 42.059 0.060 0.000 0.904 38 L HN 0.544 nan 8.230 nan 0.000 0.435 39 E N 0.441 120.666 120.200 0.042 0.000 2.274 39 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 39 E C 2.034 178.652 176.600 0.030 0.000 0.996 39 E CA 0.914 57.335 56.400 0.034 0.000 0.840 39 E CB -0.036 29.682 29.700 0.030 0.000 0.772 39 E HN 0.382 nan 8.360 nan 0.000 0.491 40 A N 1.717 124.554 122.820 0.028 0.000 1.929 40 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 40 A C 2.484 180.082 177.584 0.024 0.000 1.176 40 A CA 1.291 53.336 52.037 0.013 0.000 0.628 40 A CB -0.602 18.399 19.000 0.002 0.000 0.816 40 A HN 0.398 nan 8.150 nan 0.000 0.444 41 A N -0.107 122.739 122.820 0.043 0.000 1.902 41 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 41 A C 2.130 179.742 177.584 0.047 0.000 1.181 41 A CA 1.824 53.892 52.037 0.052 0.000 0.623 41 A CB -0.434 18.607 19.000 0.068 0.000 0.818 41 A HN 0.490 nan 8.150 nan 0.000 0.443 42 K N -0.472 119.954 120.400 0.044 0.000 2.032 42 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 42 K C 2.383 179.006 176.600 0.038 0.000 1.048 42 K CA 1.151 57.463 56.287 0.041 0.000 0.927 42 K CB -0.363 32.160 32.500 0.037 0.000 0.712 42 K HN 0.448 nan 8.250 nan 0.000 0.441 43 A N 1.705 124.546 122.820 0.035 0.000 1.849 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 43 A C 2.153 179.763 177.584 0.043 0.000 1.202 43 A CA 1.563 53.622 52.037 0.037 0.000 0.629 43 A CB -0.997 18.023 19.000 0.032 0.000 0.834 43 A HN 0.228 nan 8.150 nan 0.000 0.447 44 L N -0.708 120.541 121.223 0.042 0.000 2.051 44 L HA -0.253 4.087 4.340 -0.000 0.000 0.214 44 L C 2.788 179.688 176.870 0.050 0.000 1.076 44 L CA 2.020 56.891 54.840 0.052 0.000 0.758 44 L CB -1.126 40.960 42.059 0.045 0.000 0.890 44 L HN 0.416 nan 8.230 nan 0.000 0.433 45 T N -0.951 113.629 114.554 0.044 0.000 2.833 45 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 45 T C 2.060 176.785 174.700 0.041 0.000 1.054 45 T CA 1.578 63.703 62.100 0.041 0.000 1.135 45 T CB -0.183 68.711 68.868 0.043 0.000 0.869 45 T HN 0.593 nan 8.240 nan 0.000 0.466 46 S N 0.814 116.539 115.700 0.041 0.000 2.436 46 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 46 S C 1.667 176.291 174.600 0.041 0.000 1.014 46 S CA 0.506 58.728 58.200 0.038 0.000 0.950 46 S CB -0.147 63.075 63.200 0.035 0.000 0.784 46 S HN 0.366 nan 8.310 nan 0.000 0.504 47 K N 0.780 121.210 120.400 0.049 0.000 2.410 47 K HA 0.443 4.763 4.320 -0.000 0.000 0.200 47 K C 1.859 178.496 176.600 0.062 0.000 1.023 47 K CA 0.321 56.642 56.287 0.056 0.000 1.149 47 K CB 0.082 32.621 32.500 0.066 0.000 0.859 47 K HN 0.437 nan 8.250 nan 0.000 0.514 48 A N 2.170 125.022 122.820 0.054 0.000 1.842 48 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 48 A C 1.589 179.202 177.584 0.049 0.000 1.206 48 A CA 2.024 54.093 52.037 0.053 0.000 0.630 48 A CB -0.484 18.541 19.000 0.041 0.000 0.839 48 A HN 0.219 nan 8.150 nan 0.000 0.447 49 D N -0.617 119.805 120.400 0.037 0.000 2.133 49 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 49 D C 2.308 178.627 176.300 0.031 0.000 0.997 49 D CA 1.790 55.806 54.000 0.028 0.000 0.840 49 D CB -0.406 40.407 40.800 0.022 0.000 0.947 49 D HN 0.499 nan 8.370 nan 0.000 0.452 50 S N -0.339 115.388 115.700 0.044 0.000 2.383 50 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 50 S C 2.132 176.786 174.600 0.091 0.000 1.026 50 S CA 0.420 58.653 58.200 0.056 0.000 0.981 50 S CB -0.174 63.061 63.200 0.059 0.000 0.818 50 S HN 0.195 nan 8.310 nan 0.000 0.472 51 L N 0.540 121.830 121.223 0.113 0.000 2.109 51 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 51 L C 2.410 179.355 176.870 0.125 0.000 1.086 51 L CA 0.964 55.916 54.840 0.186 0.000 0.760 51 L CB -0.405 41.751 42.059 0.161 0.000 0.910 51 L HN 0.350 nan 8.230 nan 0.000 0.437 52 I N -0.519 120.084 120.570 0.054 0.000 2.163 52 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 52 I C 2.822 178.893 176.117 -0.076 0.000 1.081 52 I CA 1.623 62.923 61.300 -0.001 0.000 1.353 52 I CB -0.351 37.650 38.000 0.002 0.000 1.054 52 I HN 0.318 nan 8.210 nan 0.000 0.407 53 S N 0.919 116.582 115.700 -0.062 0.000 2.382 53 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 53 S C 2.161 176.648 174.600 -0.189 0.000 1.027 53 S CA 1.158 59.300 58.200 -0.097 0.000 0.991 53 S CB -1.243 61.929 63.200 -0.047 0.000 0.823 53 S HN 0.483 nan 8.310 nan 0.000 0.469 54 G N 1.288 109.972 108.800 -0.193 0.000 2.402 54 G HA2 0.118 4.078 3.960 -0.000 0.000 0.216 54 G HA3 0.118 4.078 3.960 -0.000 0.000 0.216 54 G C 1.686 175.945 174.900 -1.069 0.000 1.162 54 G CA 0.765 45.600 45.100 -0.442 0.000 0.777 54 G HN 0.802 nan 8.290 nan 0.000 0.539 55 A N 1.123 123.467 122.820 -0.794 0.000 1.930 55 A HA 0.345 4.665 4.320 -0.000 0.000 0.217 55 A C 2.800 180.073 177.584 -0.518 0.000 1.175 55 A CA 2.038 53.679 52.037 -0.659 0.000 0.627 55 A CB -0.718 18.204 19.000 -0.130 0.000 0.815 55 A HN 0.713 nan 8.150 nan 0.000 0.443 56 A N -1.241 121.301 122.820 -0.463 0.000 1.877 56 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 56 A C 2.146 179.203 177.584 -0.877 0.000 1.186 56 A CA 1.740 53.398 52.037 -0.631 0.000 0.620 56 A CB -0.489 18.251 19.000 -0.435 0.000 0.822 56 A HN 0.440 nan 8.150 nan 0.000 0.443 57 Q N -0.648 118.839 119.800 -0.521 0.000 2.167 57 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 57 Q C 2.387 178.195 176.000 -0.319 0.000 0.970 57 Q CA 1.497 57.114 55.803 -0.311 0.000 0.855 57 Q CB -0.642 27.983 28.738 -0.188 0.000 0.911 57 Q HN 0.654 nan 8.270 nan 0.000 0.438 58 A N -0.103 122.463 122.820 -0.423 0.000 1.933 58 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 58 A C 2.385 179.823 177.584 -0.244 0.000 1.175 58 A CA 1.436 53.293 52.037 -0.299 0.000 0.628 58 A CB -0.519 18.286 19.000 -0.326 0.000 0.814 58 A HN 0.212 nan 8.150 nan 0.000 0.444 59 V N -1.102 118.615 119.914 -0.327 0.000 2.307 59 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 59 V C 2.418 178.433 176.094 -0.131 0.000 1.045 59 V CA 1.860 64.036 62.300 -0.207 0.000 1.024 59 V CB -1.121 30.500 31.823 -0.335 0.000 0.651 59 V HN 0.639 nan 8.190 nan 0.000 0.449 60 Y N 0.730 120.928 120.300 -0.170 0.000 2.224 60 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 60 Y C 2.473 178.266 175.900 -0.179 0.000 1.146 60 Y CA 1.317 59.300 58.100 -0.195 0.000 1.182 60 Y CB -1.304 37.044 38.460 -0.187 0.000 0.983 60 Y HN 0.368 nan 8.280 nan 0.000 0.524 61 N N 0.626 119.309 118.700 -0.029 0.000 2.166 61 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 61 N C 1.777 177.196 175.510 -0.151 0.000 1.019 61 N CA 1.452 54.456 53.050 -0.076 0.000 0.856 61 N CB -0.096 38.339 38.487 -0.085 0.000 0.993 61 N HN 0.145 nan 8.380 nan 0.000 0.426 62 K N -0.939 119.298 120.400 -0.271 0.000 2.103 62 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 62 K C -0.457 175.722 176.600 -0.701 0.000 1.052 62 K CA 0.997 56.948 56.287 -0.560 0.000 0.945 62 K CB -0.014 31.980 32.500 -0.843 0.000 0.722 62 K HN 0.171 nan 8.250 nan 0.000 0.443 63 F N 0.300 120.191 119.950 -0.099 0.000 2.550 63 F HA 0.354 4.881 4.527 -0.000 0.000 0.348 63 F C -2.100 173.461 175.800 -0.398 0.000 1.219 63 F CA -2.544 55.311 58.000 -0.243 0.000 1.203 63 F CB 1.587 40.323 39.000 -0.440 0.000 1.436 63 F HN -0.051 nan 8.300 nan 0.000 0.541 64 P HA -0.228 nan 4.420 nan 0.000 0.219 64 P C 1.527 178.754 177.300 -0.122 0.000 1.146 64 P CA 1.482 64.535 63.100 -0.079 0.000 0.808 64 P CB -0.238 31.454 31.700 -0.013 0.000 0.779 65 Y N -0.667 119.615 120.300 -0.031 0.000 2.352 65 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 65 Y C 2.011 177.764 175.900 -0.246 0.000 1.136 65 Y CA 1.402 59.429 58.100 -0.121 0.000 1.227 65 Y CB -2.449 35.964 38.460 -0.078 0.000 0.991 65 Y HN -0.042 nan 8.280 nan 0.000 0.545 66 T N -4.025 110.095 114.554 -0.723 0.000 3.051 66 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 66 T C 1.535 176.007 174.700 -0.381 0.000 1.127 66 T CA 1.456 63.218 62.100 -0.564 0.000 1.107 66 T CB -0.702 67.655 68.868 -0.851 0.000 0.898 66 T HN 0.450 nan 8.240 nan 0.000 0.517 67 T N 0.093 114.421 114.554 -0.376 0.000 3.054 67 T HA 0.208 4.558 4.350 -0.000 0.000 0.255 67 T C 1.499 176.051 174.700 -0.247 0.000 1.035 67 T CA 0.124 61.994 62.100 -0.383 0.000 0.941 67 T CB -0.023 68.561 68.868 -0.473 0.000 1.026 67 T HN 0.502 nan 8.240 nan 0.000 0.533 68 Q N -0.094 119.581 119.800 -0.208 0.000 2.471 68 Q HA 0.251 4.591 4.340 -0.000 0.000 0.259 68 Q C 0.386 176.292 176.000 -0.156 0.000 0.850 68 Q CA -0.007 55.708 55.803 -0.147 0.000 0.981 68 Q CB 0.233 28.911 28.738 -0.101 0.000 1.180 68 Q HN 0.415 nan 8.270 nan 0.000 0.571 69 M N 3.111 122.553 119.600 -0.263 0.000 2.251 69 M HA 0.046 4.526 4.480 -0.000 0.000 0.343 69 M C -0.020 176.186 176.300 -0.157 0.000 1.245 69 M CA 0.533 55.634 55.300 -0.331 0.000 1.061 69 M CB 0.456 32.571 32.600 -0.809 0.000 1.723 69 M HN 0.044 nan 8.290 nan 0.000 0.449 70 Q N 2.173 121.956 119.800 -0.028 0.000 2.297 70 Q HA 0.534 4.874 4.340 -0.000 0.000 0.267 70 Q C 0.194 176.328 176.000 0.224 0.000 1.006 70 Q CA 0.212 56.060 55.803 0.075 0.000 0.896 70 Q CB 1.151 29.920 28.738 0.051 0.000 1.186 70 Q HN 0.939 nan 8.270 nan 0.000 0.392 71 G N 3.189 112.143 108.800 0.257 0.000 2.322 71 G HA2 0.099 4.059 3.960 -0.000 0.000 0.289 71 G HA3 0.099 4.059 3.960 -0.000 0.000 0.289 71 G C -2.545 172.476 174.900 0.200 0.000 1.687 71 G CA -0.800 44.473 45.100 0.288 0.000 0.944 71 G HN 0.298 nan 8.290 nan 0.000 0.718 72 P HA -0.017 nan 4.420 nan 0.000 0.226 72 P C 1.166 178.495 177.300 0.048 0.000 1.153 72 P CA 0.913 64.061 63.100 0.081 0.000 0.777 72 P CB 0.102 31.856 31.700 0.090 0.000 0.794 73 N N -1.497 117.175 118.700 -0.047 0.000 2.398 73 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 73 N C -0.013 175.369 175.510 -0.212 0.000 1.122 73 N CA 0.117 53.108 53.050 -0.098 0.000 0.866 73 N CB -0.590 37.803 38.487 -0.158 0.000 0.970 73 N HN 0.152 nan 8.380 nan 0.000 0.462 74 Y N 0.004 120.356 120.300 0.086 0.000 2.631 74 Y HA 0.638 5.188 4.550 -0.000 0.000 0.328 74 Y C 0.671 176.511 175.900 -0.099 0.000 1.118 74 Y CA -1.533 56.540 58.100 -0.044 0.000 1.206 74 Y CB 1.240 39.684 38.460 -0.026 0.000 1.337 74 Y HN 0.021 nan 8.280 nan 0.000 0.515 75 A N 0.063 122.882 122.820 -0.002 0.000 2.842 75 A HA 0.564 4.884 4.320 -0.000 0.000 0.298 75 A C 1.217 178.687 177.584 -0.190 0.000 1.293 75 A CA 0.362 52.325 52.037 -0.123 0.000 0.959 75 A CB -1.053 17.822 19.000 -0.210 0.000 1.119 75 A HN 0.761 nan 8.150 nan 0.000 0.564 76 A N -0.537 122.225 122.820 -0.096 0.000 2.067 76 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 76 A C 0.733 178.264 177.584 -0.088 0.000 1.156 76 A CA 0.655 52.622 52.037 -0.116 0.000 0.683 76 A CB -0.116 18.841 19.000 -0.071 0.000 0.808 76 A HN 0.484 nan 8.150 nan 0.000 0.455 77 D N -2.123 118.245 120.400 -0.053 0.000 2.383 77 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 77 D C 1.159 177.426 176.300 -0.054 0.000 1.170 77 D CA -0.014 53.965 54.000 -0.036 0.000 0.977 77 D CB 0.743 41.539 40.800 -0.007 0.000 1.120 77 D HN 0.145 nan 8.370 nan 0.000 0.481 78 Q N 0.877 120.654 119.800 -0.038 0.000 2.163 78 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 78 Q C 1.808 177.793 176.000 -0.025 0.000 0.954 78 Q CA 1.402 57.182 55.803 -0.038 0.000 0.851 78 Q CB 0.022 28.744 28.738 -0.028 0.000 0.928 78 Q HN 0.492 nan 8.270 nan 0.000 0.459 79 R N -0.886 119.605 120.500 -0.016 0.000 2.096 79 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 79 R C 2.138 178.434 176.300 -0.007 0.000 1.127 79 R CA 1.677 57.773 56.100 -0.008 0.000 0.968 79 R CB -1.177 29.123 30.300 -0.000 0.000 0.861 79 R HN 0.249 nan 8.270 nan 0.000 0.440 80 G N 0.967 109.762 108.800 -0.008 0.000 2.408 80 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 80 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 80 G C 1.280 176.177 174.900 -0.004 0.000 1.150 80 G CA 0.612 45.710 45.100 -0.003 0.000 0.776 80 G HN 0.325 nan 8.290 nan 0.000 0.542 81 K N 0.093 120.480 120.400 -0.022 0.000 2.097 81 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 81 K C 2.054 178.672 176.600 0.030 0.000 1.050 81 K CA 1.208 57.504 56.287 0.015 0.000 0.938 81 K CB 0.016 32.498 32.500 -0.031 0.000 0.718 81 K HN 0.106 nan 8.250 nan 0.000 0.442 82 D N 0.569 120.969 120.400 0.000 0.000 2.144 82 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 82 D C 1.702 177.987 176.300 -0.024 0.000 0.978 82 D CA 1.010 55.002 54.000 -0.012 0.000 0.833 82 D CB 0.107 40.898 40.800 -0.016 0.000 0.961 82 D HN 0.047 nan 8.370 nan 0.000 0.470 83 K N 0.296 120.687 120.400 -0.014 0.000 2.097 83 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 83 K C 2.266 178.864 176.600 -0.003 0.000 1.049 83 K CA 0.346 56.622 56.287 -0.019 0.000 0.933 83 K CB -0.599 31.899 32.500 -0.004 0.000 0.717 83 K HN 0.204 nan 8.250 nan 0.000 0.442 84 C N 0.905 120.218 119.300 0.022 0.000 2.462 84 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 84 C C 2.876 177.857 174.990 -0.015 0.000 1.253 84 C CA 1.160 60.192 59.018 0.025 0.000 1.713 84 C CB -0.885 26.877 27.740 0.037 0.000 2.049 84 C HN 0.536 nan 8.230 nan 0.000 0.477 85 A N 0.545 123.348 122.820 -0.028 0.000 1.908 85 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 85 A C 2.393 179.924 177.584 -0.088 0.000 1.181 85 A CA 1.987 53.991 52.037 -0.055 0.000 0.627 85 A CB -0.835 18.142 19.000 -0.039 0.000 0.818 85 A HN 0.758 nan 8.150 nan 0.000 0.445 86 R N -0.423 119.995 120.500 -0.137 0.000 2.073 86 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 86 R C 1.390 177.399 176.300 -0.485 0.000 1.134 86 R CA 1.949 57.857 56.100 -0.320 0.000 0.952 86 R CB -0.467 29.637 30.300 -0.328 0.000 0.850 86 R HN 0.419 nan 8.270 nan 0.000 0.433 87 D N 0.597 120.878 120.400 -0.199 0.000 2.144 87 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 87 D C 1.928 178.396 176.300 0.280 0.000 0.984 87 D CA 1.260 55.306 54.000 0.077 0.000 0.834 87 D CB -0.132 40.900 40.800 0.386 0.000 0.955 87 D HN 0.350 nan 8.370 nan 0.000 0.465 88 I N 0.483 121.153 120.570 0.167 0.000 2.315 88 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 88 I C 2.470 178.690 176.117 0.173 0.000 1.117 88 I CA 1.172 62.577 61.300 0.175 0.000 1.404 88 I CB -0.494 37.525 38.000 0.031 0.000 1.071 88 I HN 0.019 nan 8.210 nan 0.000 0.419 89 G N 0.143 108.975 108.800 0.054 0.000 2.432 89 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 89 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 89 G C 1.484 176.483 174.900 0.164 0.000 1.135 89 G CA 0.455 45.589 45.100 0.057 0.000 0.767 89 G HN 0.203 nan 8.290 nan 0.000 0.550 90 Y N 0.018 120.373 120.300 0.093 0.000 2.114 90 Y HA -0.067 4.483 4.550 -0.000 0.000 0.284 90 Y C 2.627 178.532 175.900 0.008 0.000 1.143 90 Y CA 0.301 58.414 58.100 0.022 0.000 1.135 90 Y CB -1.199 37.268 38.460 0.012 0.000 0.980 90 Y HN 0.268 nan 8.280 nan 0.000 0.499 91 Y N -0.813 119.606 120.300 0.198 0.000 2.128 91 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 91 Y C 2.496 178.445 175.900 0.082 0.000 1.154 91 Y CA 1.524 59.702 58.100 0.129 0.000 1.149 91 Y CB -0.860 37.690 38.460 0.149 0.000 0.976 91 Y HN 0.089 nan 8.280 nan 0.000 0.505 92 L N 0.418 121.784 121.223 0.238 0.000 2.046 92 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 92 L C 2.468 179.348 176.870 0.017 0.000 1.077 92 L CA 1.736 56.656 54.840 0.132 0.000 0.747 92 L CB -0.667 41.462 42.059 0.115 0.000 0.896 92 L HN 0.093 nan 8.230 nan 0.000 0.432 93 R N -1.268 119.207 120.500 -0.042 0.000 2.081 93 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 93 R C 2.111 178.098 176.300 -0.523 0.000 1.131 93 R CA 1.814 57.751 56.100 -0.271 0.000 0.960 93 R CB -0.136 30.011 30.300 -0.255 0.000 0.856 93 R HN 0.300 nan 8.270 nan 0.000 0.436 94 M N -0.088 119.333 119.600 -0.298 0.000 2.159 94 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 94 M C 2.247 178.486 176.300 -0.103 0.000 1.063 94 M CA 1.125 56.310 55.300 -0.192 0.000 1.110 94 M CB -0.617 31.946 32.600 -0.062 0.000 1.374 94 M HN 0.080 nan 8.290 nan 0.000 0.411 95 V N 0.810 120.699 119.914 -0.042 0.000 2.407 95 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 95 V C 2.696 178.779 176.094 -0.018 0.000 1.055 95 V CA 2.229 64.537 62.300 0.013 0.000 1.049 95 V CB -1.255 30.642 31.823 0.125 0.000 0.662 95 V HN 0.629 nan 8.190 nan 0.000 0.455 96 T N -2.798 111.731 114.554 -0.042 0.000 2.904 96 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 96 T C 1.892 176.646 174.700 0.090 0.000 1.059 96 T CA 1.186 63.291 62.100 0.008 0.000 1.137 96 T CB -0.459 68.404 68.868 -0.008 0.000 0.879 96 T HN 0.371 nan 8.240 nan 0.000 0.467 97 Y N 1.230 121.510 120.300 -0.033 0.000 2.224 97 Y HA 0.013 4.563 4.550 -0.000 0.000 0.289 97 Y C 3.167 178.984 175.900 -0.138 0.000 1.146 97 Y CA -0.718 57.353 58.100 -0.048 0.000 1.182 97 Y CB -1.358 37.097 38.460 -0.008 0.000 0.983 97 Y HN 0.361 nan 8.280 nan 0.000 0.524 98 C N -0.334 118.901 119.300 -0.109 0.000 2.429 98 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 98 C C 2.898 177.670 174.990 -0.364 0.000 1.262 98 C CA 0.653 59.376 59.018 -0.491 0.000 1.733 98 C CB -1.436 25.587 27.740 -1.195 0.000 2.010 98 C HN 0.456 nan 8.230 nan 0.000 0.483 99 L N 0.193 121.347 121.223 -0.115 0.000 2.141 99 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 99 L C 2.381 179.291 176.870 0.067 0.000 1.094 99 L CA 1.381 56.291 54.840 0.117 0.000 0.763 99 L CB -0.464 41.680 42.059 0.142 0.000 0.908 99 L HN 0.371 nan 8.230 nan 0.000 0.437 100 I N -0.404 120.192 120.570 0.045 0.000 2.353 100 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 100 I C 2.475 178.600 176.117 0.014 0.000 1.119 100 I CA 1.054 62.382 61.300 0.047 0.000 1.417 100 I CB -0.188 37.855 38.000 0.071 0.000 1.078 100 I HN 0.181 nan 8.210 nan 0.000 0.421 101 A N -0.131 122.675 122.820 -0.024 0.000 2.147 101 A HA 0.323 4.643 4.320 -0.000 0.000 0.211 101 A C 1.764 179.316 177.584 -0.054 0.000 1.160 101 A CA 0.759 52.765 52.037 -0.052 0.000 0.781 101 A CB -0.193 18.756 19.000 -0.085 0.000 0.842 101 A HN 0.500 nan 8.150 nan 0.000 0.475 102 G N -2.128 106.657 108.800 -0.026 0.000 2.137 102 G HA2 0.232 4.192 3.960 -0.000 0.000 0.237 102 G HA3 0.232 4.192 3.960 -0.000 0.000 0.237 102 G C 0.577 175.495 174.900 0.030 0.000 1.002 102 G CA 0.350 45.464 45.100 0.023 0.000 0.702 102 G HN 1.838 nan 8.290 nan 0.000 0.515 103 G N -2.451 106.317 108.800 -0.054 0.000 2.559 103 G HA2 0.693 4.653 3.960 -0.000 0.000 0.291 103 G HA3 0.693 4.653 3.960 -0.000 0.000 0.291 103 G C 0.644 175.388 174.900 -0.260 0.000 1.424 103 G CA 0.842 45.901 45.100 -0.069 0.000 0.786 103 G HN 1.228 nan 8.290 nan 0.000 0.485 104 T N -1.993 112.419 114.554 -0.237 0.000 3.072 104 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 104 T C 2.439 176.998 174.700 -0.234 0.000 1.127 104 T CA 1.727 63.618 62.100 -0.348 0.000 1.107 104 T CB -0.256 68.242 68.868 -0.615 0.000 0.910 104 T HN 1.302 nan 8.240 nan 0.000 0.513 105 G N 3.159 111.839 108.800 -0.199 0.000 2.732 105 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.222 105 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.222 105 G C -0.493 174.252 174.900 -0.258 0.000 1.203 105 G CA 1.292 46.278 45.100 -0.190 0.000 0.780 105 G HN 0.484 nan 8.290 nan 0.000 0.621 106 P HA -0.098 nan 4.420 nan 0.000 0.215 106 P C 2.053 179.187 177.300 -0.277 0.000 1.153 106 P CA 1.433 64.328 63.100 -0.342 0.000 0.853 106 P CB -0.170 31.504 31.700 -0.044 0.000 0.788 107 M N -0.885 118.640 119.600 -0.125 0.000 2.229 107 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 107 M C 1.175 177.449 176.300 -0.043 0.000 1.063 107 M CA 1.778 57.051 55.300 -0.045 0.000 1.114 107 M CB -0.347 32.267 32.600 0.023 0.000 1.387 107 M HN -0.196 nan 8.290 nan 0.000 0.420 108 D N 0.353 120.721 120.400 -0.053 0.000 2.117 108 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 108 D C 1.884 178.124 176.300 -0.100 0.000 0.982 108 D CA 1.238 55.226 54.000 -0.020 0.000 0.828 108 D CB -0.187 40.604 40.800 -0.016 0.000 0.967 108 D HN 0.495 nan 8.370 nan 0.000 0.464 109 E N -0.555 119.502 120.200 -0.239 0.000 2.051 109 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 109 E C 1.769 178.282 176.600 -0.146 0.000 0.979 109 E CA 0.653 56.883 56.400 -0.283 0.000 0.803 109 E CB 0.089 29.465 29.700 -0.539 0.000 0.761 109 E HN 0.358 nan 8.360 nan 0.000 0.451 110 Y N -0.538 119.730 120.300 -0.054 0.000 2.517 110 Y HA 0.125 4.675 4.550 -0.000 0.000 0.281 110 Y C 1.849 177.672 175.900 -0.128 0.000 1.125 110 Y CA 0.228 58.278 58.100 -0.084 0.000 1.283 110 Y CB -0.002 38.416 38.460 -0.070 0.000 1.042 110 Y HN 0.017 nan 8.280 nan 0.000 0.547 111 L N -1.823 119.395 121.223 -0.008 0.000 2.678 111 L HA 0.142 4.482 4.340 -0.000 0.000 0.211 111 L C 1.776 178.581 176.870 -0.109 0.000 1.043 111 L CA 0.327 55.097 54.840 -0.115 0.000 0.881 111 L CB 0.038 41.948 42.059 -0.247 0.000 1.361 111 L HN -0.138 nan 8.230 nan 0.000 0.484 112 I N 1.437 121.964 120.570 -0.072 0.000 2.252 112 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 112 I C 1.400 177.495 176.117 -0.036 0.000 1.102 112 I CA 0.835 62.106 61.300 -0.048 0.000 1.385 112 I CB -1.227 36.768 38.000 -0.008 0.000 1.064 112 I HN 0.229 nan 8.210 nan 0.000 0.414 113 A N 1.259 124.062 122.820 -0.028 0.000 2.473 113 A HA 0.402 4.722 4.320 -0.000 0.000 0.282 113 A C 1.371 178.946 177.584 -0.015 0.000 1.163 113 A CA 0.781 52.806 52.037 -0.020 0.000 0.827 113 A CB -0.705 18.283 19.000 -0.019 0.000 1.098 113 A HN 0.774 nan 8.150 nan 0.000 0.515 114 G N 2.113 110.905 108.800 -0.013 0.000 2.176 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 114 G C 0.846 175.744 174.900 -0.003 0.000 0.986 114 G CA 0.457 45.554 45.100 -0.004 0.000 0.643 114 G HN 1.008 nan 8.290 nan 0.000 0.522 115 I N 1.845 122.404 120.570 -0.018 0.000 2.264 115 I HA -0.015 4.155 4.170 -0.000 0.000 0.248 115 I C 2.117 178.226 176.117 -0.013 0.000 1.111 115 I CA 2.423 63.708 61.300 -0.025 0.000 1.382 115 I CB -0.142 37.830 38.000 -0.046 0.000 1.060 115 I HN 0.251 nan 8.210 nan 0.000 0.418 116 D N 0.155 120.545 120.400 -0.016 0.000 2.178 116 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 116 D C 2.075 178.372 176.300 -0.006 0.000 0.980 116 D CA 1.120 55.111 54.000 -0.016 0.000 0.842 116 D CB -0.151 40.636 40.800 -0.021 0.000 0.948 116 D HN 0.432 nan 8.370 nan 0.000 0.472 117 E N 0.052 120.254 120.200 0.004 0.000 2.072 117 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 117 E C 2.053 178.677 176.600 0.041 0.000 0.985 117 E CA 0.303 56.709 56.400 0.009 0.000 0.801 117 E CB -0.000 29.706 29.700 0.011 0.000 0.750 117 E HN 0.133 nan 8.360 nan 0.000 0.452 118 I N 1.557 122.177 120.570 0.083 0.000 2.142 118 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 118 I C 1.698 177.941 176.117 0.212 0.000 1.078 118 I CA 1.304 62.723 61.300 0.199 0.000 1.343 118 I CB -1.268 36.818 38.000 0.143 0.000 1.046 118 I HN 0.120 nan 8.210 nan 0.000 0.405 119 N N 0.364 119.119 118.700 0.091 0.000 2.120 119 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 119 N C 2.024 177.548 175.510 0.024 0.000 1.024 119 N CA 0.963 54.044 53.050 0.053 0.000 0.852 119 N CB -0.378 38.098 38.487 -0.019 0.000 1.003 119 N HN 0.343 nan 8.380 nan 0.000 0.424 120 R N 0.535 121.034 120.500 -0.001 0.000 2.062 120 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 120 R C 1.679 177.947 176.300 -0.052 0.000 1.136 120 R CA 1.502 57.583 56.100 -0.032 0.000 0.948 120 R CB -0.490 29.788 30.300 -0.036 0.000 0.845 120 R HN 0.175 nan 8.270 nan 0.000 0.430 121 T N 0.462 114.968 114.554 -0.080 0.000 2.708 121 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 121 T C 1.200 175.694 174.700 -0.343 0.000 1.037 121 T CA 1.442 63.399 62.100 -0.240 0.000 1.146 121 T CB -0.221 68.433 68.868 -0.358 0.000 0.865 121 T HN 0.174 nan 8.240 nan 0.000 0.435 122 F N 1.154 121.100 119.950 -0.007 0.000 2.732 122 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 122 F C 0.822 176.611 175.800 -0.017 0.000 1.110 122 F CA -0.333 57.668 58.000 0.001 0.000 1.355 122 F CB -0.511 38.505 39.000 0.028 0.000 1.081 122 F HN 0.128 nan 8.300 nan 0.000 0.565 123 E N 0.985 121.223 120.200 0.064 0.000 2.252 123 E HA -0.226 4.124 4.350 -0.000 0.000 0.218 123 E C -0.690 175.888 176.600 -0.037 0.000 1.253 123 E CA 0.052 56.449 56.400 -0.005 0.000 0.705 123 E CB -1.696 27.996 29.700 -0.013 0.000 1.172 123 E HN 0.374 nan 8.360 nan 0.000 0.369 124 L N 0.581 121.777 121.223 -0.044 0.000 2.295 124 L HA 0.352 4.692 4.340 -0.000 0.000 0.285 124 L C 0.629 177.193 176.870 -0.510 0.000 1.035 124 L CA -0.576 54.161 54.840 -0.170 0.000 0.806 124 L CB 1.813 43.975 42.059 0.173 0.000 1.214 124 L HN 0.000 nan 8.230 nan 0.000 0.426 125 S N 3.828 118.691 115.700 -1.395 0.000 2.465 125 S HA 0.300 4.770 4.470 -0.000 0.000 0.279 125 S C -1.427 172.766 174.600 -0.679 0.000 1.201 125 S CA -1.454 56.044 58.200 -1.170 0.000 1.053 125 S CB 0.987 63.156 63.200 -1.719 0.000 0.953 125 S HN 0.390 nan 8.310 nan 0.000 0.488 126 P HA -0.067 nan 4.420 nan 0.000 0.219 126 P C 1.343 178.635 177.300 -0.012 0.000 1.146 126 P CA 0.942 64.025 63.100 -0.029 0.000 0.808 126 P CB -0.001 31.672 31.700 -0.045 0.000 0.779 127 S N -1.251 114.346 115.700 -0.171 0.000 2.383 127 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 127 S C 1.593 176.235 174.600 0.069 0.000 1.030 127 S CA 1.025 59.195 58.200 -0.051 0.000 1.002 127 S CB -0.842 62.291 63.200 -0.111 0.000 0.829 127 S HN 0.207 nan 8.310 nan 0.000 0.467 128 W N 0.909 122.064 121.300 -0.242 0.000 2.335 128 W HA -0.065 4.595 4.660 -0.000 0.000 0.311 128 W C 2.024 178.407 176.519 -0.228 0.000 1.213 128 W CA 0.337 57.510 57.345 -0.287 0.000 1.274 128 W CB -1.713 27.440 29.460 -0.512 0.000 1.148 128 W HN 0.416 nan 8.180 nan 0.000 0.498 129 Y N -0.161 120.206 120.300 0.112 0.000 2.242 129 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 129 Y C 2.513 178.358 175.900 -0.091 0.000 1.137 129 Y CA 1.159 59.205 58.100 -0.091 0.000 1.181 129 Y CB -1.161 37.161 38.460 -0.230 0.000 0.989 129 Y HN -0.158 nan 8.280 nan 0.000 0.527 130 I N -0.130 120.524 120.570 0.141 0.000 2.361 130 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 130 I C 2.322 178.509 176.117 0.117 0.000 1.133 130 I CA 1.541 62.907 61.300 0.110 0.000 1.413 130 I CB -0.132 37.938 38.000 0.117 0.000 1.073 130 I HN 0.180 nan 8.210 nan 0.000 0.424 131 E N 1.250 121.546 120.200 0.161 0.000 2.152 131 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 131 E C 2.057 178.709 176.600 0.087 0.000 0.983 131 E CA 1.290 57.774 56.400 0.140 0.000 0.818 131 E CB -0.016 29.809 29.700 0.209 0.000 0.758 131 E HN 0.405 nan 8.360 nan 0.000 0.467 132 A N 0.201 123.046 122.820 0.042 0.000 1.929 132 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 132 A C 2.135 179.772 177.584 0.089 0.000 1.176 132 A CA 0.943 52.989 52.037 0.015 0.000 0.628 132 A CB -0.487 18.471 19.000 -0.070 0.000 0.816 132 A HN 0.321 nan 8.150 nan 0.000 0.444 133 L N -0.920 120.341 121.223 0.063 0.000 2.156 133 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 133 L C 2.455 179.391 176.870 0.109 0.000 1.095 133 L CA 1.270 56.166 54.840 0.094 0.000 0.770 133 L CB -0.332 41.776 42.059 0.081 0.000 0.914 133 L HN 0.300 nan 8.230 nan 0.000 0.439 134 K N -0.816 119.643 120.400 0.099 0.000 2.097 134 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 134 K C 2.092 178.728 176.600 0.060 0.000 1.050 134 K CA 1.369 57.701 56.287 0.075 0.000 0.938 134 K CB -0.196 32.346 32.500 0.070 0.000 0.718 134 K HN 0.158 nan 8.250 nan 0.000 0.442 135 Y N 1.627 121.921 120.300 -0.010 0.000 2.114 135 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 135 Y C 1.779 177.666 175.900 -0.023 0.000 1.143 135 Y CA 1.453 59.536 58.100 -0.029 0.000 1.135 135 Y CB -0.125 38.310 38.460 -0.043 0.000 0.980 135 Y HN -0.078 nan 8.280 nan 0.000 0.499 136 I N 0.237 120.877 120.570 0.117 0.000 2.208 136 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 136 I C 2.548 178.655 176.117 -0.017 0.000 1.097 136 I CA 1.548 62.891 61.300 0.072 0.000 1.363 136 I CB -0.553 37.556 38.000 0.182 0.000 1.051 136 I HN 0.186 nan 8.210 nan 0.000 0.413 137 K N 0.989 121.403 120.400 0.022 0.000 2.044 137 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 137 K C 1.965 178.379 176.600 -0.311 0.000 1.049 137 K CA 1.918 58.211 56.287 0.009 0.000 0.927 137 K CB -0.232 32.291 32.500 0.039 0.000 0.713 137 K HN 0.367 nan 8.250 nan 0.000 0.443 138 A N 0.693 123.330 122.820 -0.305 0.000 2.238 138 A HA 0.014 4.334 4.320 -0.000 0.000 0.208 138 A C 0.890 178.197 177.584 -0.462 0.000 1.177 138 A CA 0.507 52.331 52.037 -0.355 0.000 0.804 138 A CB 0.040 18.891 19.000 -0.248 0.000 0.823 138 A HN 0.297 nan 8.150 nan 0.000 0.482 139 N N -1.005 117.366 118.700 -0.548 0.000 2.143 139 N HA 0.019 4.759 4.740 -0.000 0.000 0.229 139 N C 0.652 176.004 175.510 -0.262 0.000 1.294 139 N CA 0.519 53.303 53.050 -0.443 0.000 0.883 139 N CB 0.153 38.264 38.487 -0.628 0.000 1.148 139 N HN 0.784 nan 8.380 nan 0.000 0.511 140 H N -0.284 118.736 119.070 -0.083 0.000 2.495 140 H HA 0.226 4.782 4.556 -0.000 0.000 0.287 140 H C 1.595 176.911 175.328 -0.020 0.000 1.033 140 H CA 1.216 57.247 56.048 -0.027 0.000 1.307 140 H CB -0.434 29.328 29.762 -0.000 0.000 1.401 140 H HN 0.112 nan 8.280 nan 0.000 0.555 141 G N 0.080 108.922 108.800 0.069 0.000 2.168 141 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 141 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 141 G C -0.026 174.988 174.900 0.190 0.000 0.977 141 G CA 0.293 45.449 45.100 0.093 0.000 0.659 141 G HN 0.319 nan 8.290 nan 0.000 0.533 142 L N 0.438 121.897 121.223 0.394 0.000 2.476 142 L HA 0.719 5.059 4.340 -0.000 0.000 0.264 142 L C 0.978 177.922 176.870 0.123 0.000 1.224 142 L CA 0.288 55.218 54.840 0.150 0.000 0.821 142 L CB 1.150 43.172 42.059 -0.062 0.000 1.101 142 L HN 0.195 nan 8.230 nan 0.000 0.488 143 S N -1.157 114.577 115.700 0.057 0.000 2.661 143 S HA 0.783 5.253 4.470 -0.000 0.000 0.285 143 S C 0.048 174.661 174.600 0.023 0.000 1.138 143 S CA 0.025 58.251 58.200 0.044 0.000 0.855 143 S CB 1.524 64.744 63.200 0.033 0.000 1.136 143 S HN 1.201 nan 8.310 nan 0.000 0.484 144 G N 2.523 111.334 108.800 0.019 0.000 2.564 144 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.273 144 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.273 144 G C 0.215 175.116 174.900 0.001 0.000 1.242 144 G CA 0.820 45.925 45.100 0.009 0.000 0.951 144 G HN 0.682 nan 8.290 nan 0.000 0.564 145 D N 0.502 120.901 120.400 -0.002 0.000 2.104 145 D HA 0.031 4.671 4.640 -0.000 0.000 0.194 145 D C 2.859 179.146 176.300 -0.023 0.000 0.994 145 D CA 2.571 56.565 54.000 -0.011 0.000 0.830 145 D CB -0.926 39.872 40.800 -0.004 0.000 0.959 145 D HN 0.897 nan 8.370 nan 0.000 0.452 146 A N 1.294 124.104 122.820 -0.016 0.000 1.896 146 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 146 A C 2.369 179.909 177.584 -0.074 0.000 1.206 146 A CA 3.147 55.166 52.037 -0.030 0.000 0.647 146 A CB -1.087 17.901 19.000 -0.021 0.000 0.828 146 A HN 0.275 nan 8.150 nan 0.000 0.455 147 A N -0.909 121.874 122.820 -0.063 0.000 1.908 147 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 147 A C 2.254 179.804 177.584 -0.057 0.000 1.181 147 A CA 1.999 53.992 52.037 -0.073 0.000 0.627 147 A CB -1.036 18.001 19.000 0.061 0.000 0.818 147 A HN 0.531 nan 8.150 nan 0.000 0.445 148 V N -0.181 119.708 119.914 -0.042 0.000 2.343 148 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 148 V C 2.484 178.506 176.094 -0.120 0.000 1.051 148 V CA 2.292 64.559 62.300 -0.055 0.000 1.036 148 V CB -0.760 31.037 31.823 -0.044 0.000 0.654 148 V HN 0.680 nan 8.190 nan 0.000 0.451 149 E N 0.071 120.187 120.200 -0.139 0.000 2.028 149 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 149 E C 2.366 178.762 176.600 -0.340 0.000 0.988 149 E CA 1.242 57.489 56.400 -0.255 0.000 0.799 149 E CB -0.247 29.372 29.700 -0.135 0.000 0.755 149 E HN 0.528 nan 8.360 nan 0.000 0.447 150 A N 1.625 124.354 122.820 -0.151 0.000 1.892 150 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 150 A C 1.880 179.432 177.584 -0.053 0.000 1.188 150 A CA 2.016 54.014 52.037 -0.065 0.000 0.631 150 A CB -0.815 18.065 19.000 -0.201 0.000 0.822 150 A HN 0.249 nan 8.150 nan 0.000 0.447 151 N N 0.217 118.880 118.700 -0.061 0.000 2.289 151 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 151 N C 1.969 177.468 175.510 -0.019 0.000 1.016 151 N CA 1.639 54.704 53.050 0.025 0.000 0.872 151 N CB -0.417 38.103 38.487 0.054 0.000 0.973 151 N HN 0.694 nan 8.380 nan 0.000 0.433 152 S N -0.690 114.909 115.700 -0.168 0.000 2.428 152 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 152 S C 1.670 176.206 174.600 -0.108 0.000 1.014 152 S CA 0.492 58.574 58.200 -0.196 0.000 0.957 152 S CB -0.421 62.566 63.200 -0.354 0.000 0.784 152 S HN 0.249 nan 8.310 nan 0.000 0.499 153 Y N 1.540 121.885 120.300 0.075 0.000 2.365 153 Y HA 0.359 4.909 4.550 -0.000 0.000 0.293 153 Y C 2.164 178.183 175.900 0.198 0.000 1.119 153 Y CA -0.279 57.888 58.100 0.111 0.000 1.203 153 Y CB -0.642 37.852 38.460 0.057 0.000 1.026 153 Y HN 0.218 nan 8.280 nan 0.000 0.549 154 L N -0.473 120.920 121.223 0.284 0.000 2.072 154 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 154 L C 1.898 178.892 176.870 0.208 0.000 1.079 154 L CA 1.315 56.300 54.840 0.241 0.000 0.752 154 L CB -0.344 41.831 42.059 0.194 0.000 0.906 154 L HN 0.096 nan 8.230 nan 0.000 0.436 155 D N -1.112 119.391 120.400 0.172 0.000 2.183 155 D HA -0.205 4.435 4.640 -0.000 0.000 0.203 155 D C 1.851 178.254 176.300 0.171 0.000 0.969 155 D CA 0.972 55.055 54.000 0.139 0.000 0.842 155 D CB 0.030 40.889 40.800 0.099 0.000 0.957 155 D HN 0.289 nan 8.370 nan 0.000 0.484 156 Y N 1.848 122.207 120.300 0.098 0.000 2.114 156 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 156 Y C 2.266 178.235 175.900 0.115 0.000 1.143 156 Y CA 1.870 60.032 58.100 0.104 0.000 1.135 156 Y CB -0.450 38.097 38.460 0.146 0.000 0.980 156 Y HN -0.060 nan 8.280 nan 0.000 0.499 157 A N 0.537 123.469 122.820 0.187 0.000 1.908 157 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 157 A C 2.313 179.937 177.584 0.068 0.000 1.181 157 A CA 2.125 54.237 52.037 0.125 0.000 0.627 157 A CB -1.252 17.941 19.000 0.321 0.000 0.818 157 A HN 0.601 nan 8.150 nan 0.000 0.445 158 I N 0.002 120.625 120.570 0.088 0.000 2.226 158 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 158 I C 2.240 178.365 176.117 0.014 0.000 1.100 158 I CA 1.243 62.580 61.300 0.062 0.000 1.374 158 I CB -0.424 37.620 38.000 0.074 0.000 1.057 158 I HN 0.379 nan 8.210 nan 0.000 0.413 159 N N 0.843 119.531 118.700 -0.020 0.000 2.244 159 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 159 N C 1.863 177.312 175.510 -0.101 0.000 1.016 159 N CA 1.402 54.422 53.050 -0.051 0.000 0.866 159 N CB -0.023 38.434 38.487 -0.050 0.000 0.980 159 N HN 0.339 nan 8.380 nan 0.000 0.430 160 A N 0.592 123.307 122.820 -0.175 0.000 2.066 160 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 160 A C 2.002 179.541 177.584 -0.076 0.000 1.157 160 A CA 0.682 52.613 52.037 -0.177 0.000 0.670 160 A CB -0.209 18.634 19.000 -0.261 0.000 0.804 160 A HN 0.194 nan 8.150 nan 0.000 0.453 161 L N -0.040 121.163 121.223 -0.032 0.000 2.607 161 L HA 0.133 4.473 4.340 -0.000 0.000 0.228 161 L C 0.705 177.571 176.870 -0.006 0.000 1.123 161 L CA 0.238 55.075 54.840 -0.005 0.000 0.890 161 L CB 0.073 42.151 42.059 0.033 0.000 1.103 161 L HN 0.459 nan 8.230 nan 0.000 0.468 162 S N 0.000 115.694 115.700 -0.010 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 162 S CB 0.000 63.208 63.200 0.013 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517