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 2bv8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA SADSQGRFLS NGELQSINGR YQRATASLEA ARSLTSNAER DATA SEQUENCE LISGAAQSVY SKFPYTTQMQ GPNYAADATG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGATGPMDEY LIAGLSEINR SFELSPSWYI EALEYIKDSH ALSGQAANEA DATA SEQUENCE NTYLDYAINA 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 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.518 32.600 -0.137 0.000 1.302 2 K N 3.515 123.857 120.400 -0.096 0.000 2.316 2 K HA 0.482 4.802 4.320 0.000 0.000 0.289 2 K C -0.756 175.798 176.600 -0.076 0.000 1.070 2 K CA 0.253 56.496 56.287 -0.074 0.000 0.928 2 K CB 0.800 33.261 32.500 -0.064 0.000 1.039 2 K HN 0.745 nan 8.250 nan 0.000 0.480 3 T N 1.026 115.541 114.554 -0.064 0.000 2.864 3 T HA 0.391 4.741 4.350 0.000 0.000 0.289 3 T C -2.250 172.416 174.700 -0.057 0.000 1.082 3 T CA -1.866 60.197 62.100 -0.060 0.000 1.009 3 T CB 1.663 70.496 68.868 -0.057 0.000 1.234 3 T HN 0.227 nan 8.240 nan 0.000 0.526 4 P HA 0.084 nan 4.420 nan 0.000 0.218 4 P C 1.453 178.705 177.300 -0.080 0.000 1.148 4 P CA 0.816 63.874 63.100 -0.069 0.000 0.822 4 P CB -0.060 31.589 31.700 -0.084 0.000 0.784 5 I N -0.785 119.733 120.570 -0.087 0.000 2.193 5 I HA -0.193 3.977 4.170 0.000 0.000 0.240 5 I C 2.404 178.490 176.117 -0.053 0.000 1.084 5 I CA 2.033 63.286 61.300 -0.079 0.000 1.365 5 I CB -1.306 36.651 38.000 -0.072 0.000 1.064 5 I HN 0.066 nan 8.210 nan 0.000 0.410 6 T N -1.434 113.092 114.554 -0.047 0.000 2.833 6 T HA -0.236 4.114 4.350 0.000 0.000 0.269 6 T C 1.674 176.349 174.700 -0.041 0.000 1.054 6 T CA 1.576 63.651 62.100 -0.041 0.000 1.135 6 T CB -0.409 68.433 68.868 -0.043 0.000 0.869 6 T HN 0.435 nan 8.240 nan 0.000 0.466 7 E N 1.852 122.025 120.200 -0.044 0.000 2.072 7 E HA -0.002 4.348 4.350 0.000 0.000 0.191 7 E C 2.404 178.982 176.600 -0.037 0.000 0.985 7 E CA 1.130 57.507 56.400 -0.039 0.000 0.801 7 E CB -0.734 28.942 29.700 -0.040 0.000 0.750 7 E HN 0.600 nan 8.360 nan 0.000 0.452 8 A N 0.835 123.630 122.820 -0.041 0.000 1.902 8 A HA -0.157 4.163 4.320 0.000 0.000 0.217 8 A C 2.267 179.833 177.584 -0.031 0.000 1.181 8 A CA 1.559 53.575 52.037 -0.035 0.000 0.623 8 A CB -0.720 18.254 19.000 -0.042 0.000 0.818 8 A HN 0.392 nan 8.150 nan 0.000 0.443 9 I N -0.285 120.265 120.570 -0.033 0.000 2.179 9 I HA -0.292 3.878 4.170 0.000 0.000 0.242 9 I C 2.970 179.064 176.117 -0.038 0.000 1.088 9 I CA 1.123 62.403 61.300 -0.033 0.000 1.357 9 I CB -0.296 37.685 38.000 -0.032 0.000 1.051 9 I HN 0.359 nan 8.210 nan 0.000 0.409 10 A N -0.087 122.712 122.820 -0.036 0.000 1.933 10 A HA -0.193 4.127 4.320 0.000 0.000 0.218 10 A C 2.464 180.028 177.584 -0.033 0.000 1.175 10 A CA 2.200 54.216 52.037 -0.035 0.000 0.628 10 A CB -0.658 18.323 19.000 -0.032 0.000 0.814 10 A HN 0.411 nan 8.150 nan 0.000 0.444 11 S N -0.040 115.642 115.700 -0.030 0.000 2.355 11 S HA 0.011 4.481 4.470 0.000 0.000 0.222 11 S C 2.342 176.925 174.600 -0.028 0.000 1.031 11 S CA 1.085 59.269 58.200 -0.025 0.000 0.993 11 S CB -0.503 62.684 63.200 -0.020 0.000 0.859 11 S HN 0.799 nan 8.310 nan 0.000 0.453 12 A N 1.760 124.561 122.820 -0.031 0.000 1.902 12 A HA -0.195 4.125 4.320 0.000 0.000 0.217 12 A C 1.938 179.486 177.584 -0.060 0.000 1.181 12 A CA 1.987 54.002 52.037 -0.037 0.000 0.623 12 A CB -0.834 18.145 19.000 -0.034 0.000 0.818 12 A HN 0.442 nan 8.150 nan 0.000 0.443 13 D N -0.063 120.298 120.400 -0.065 0.000 2.144 13 D HA -0.133 4.507 4.640 0.000 0.000 0.200 13 D C 2.308 178.574 176.300 -0.057 0.000 0.978 13 D CA 1.824 55.779 54.000 -0.074 0.000 0.833 13 D CB -0.126 40.635 40.800 -0.066 0.000 0.961 13 D HN 0.481 nan 8.370 nan 0.000 0.470 14 S N -0.889 114.786 115.700 -0.043 0.000 2.474 14 S HA -0.133 4.337 4.470 0.000 0.000 0.235 14 S C 1.554 176.135 174.600 -0.031 0.000 0.997 14 S CA 0.653 58.833 58.200 -0.033 0.000 0.949 14 S CB -0.296 62.889 63.200 -0.026 0.000 0.766 14 S HN 0.327 nan 8.310 nan 0.000 0.517 15 Q N 0.479 120.258 119.800 -0.034 0.000 2.188 15 Q HA 0.369 4.709 4.340 0.000 0.000 0.212 15 Q C 0.847 176.825 176.000 -0.036 0.000 0.846 15 Q CA 0.048 55.835 55.803 -0.027 0.000 0.989 15 Q CB 0.416 29.144 28.738 -0.018 0.000 1.114 15 Q HN 0.686 nan 8.270 nan 0.000 0.488 16 G N 2.667 111.433 108.800 -0.056 0.000 2.390 16 G HA2 -0.343 3.617 3.960 0.000 0.000 0.299 16 G HA3 -0.343 3.617 3.960 0.000 0.000 0.299 16 G C -0.034 174.805 174.900 -0.101 0.000 1.002 16 G CA 1.099 46.152 45.100 -0.079 0.000 0.979 16 G HN 0.439 nan 8.290 nan 0.000 0.513 17 R N -2.147 118.284 120.500 -0.115 0.000 2.869 17 R HA 0.799 5.139 4.340 0.000 0.000 0.263 17 R C -0.395 175.792 176.300 -0.189 0.000 1.066 17 R CA -1.329 54.708 56.100 -0.105 0.000 0.960 17 R CB 0.939 31.245 30.300 0.010 0.000 1.221 17 R HN -0.016 nan 8.270 nan 0.000 0.474 18 F N 0.766 120.713 119.950 -0.005 0.000 2.440 18 F HA 0.256 4.783 4.527 -0.000 0.000 0.323 18 F C 0.875 176.671 175.800 -0.006 0.000 1.192 18 F CA -0.398 57.599 58.000 -0.004 0.000 1.252 18 F CB 0.473 39.471 39.000 -0.003 0.000 1.214 18 F HN 0.194 nan 8.300 nan 0.000 0.578 19 L N 1.564 122.894 121.223 0.178 0.000 2.483 19 L HA 0.107 4.447 4.340 0.000 0.000 0.276 19 L C 0.403 177.331 176.870 0.098 0.000 1.213 19 L CA -0.203 54.693 54.840 0.094 0.000 0.843 19 L CB 0.275 42.376 42.059 0.070 0.000 1.107 19 L HN 0.688 nan 8.230 nan 0.000 0.487 20 S N 0.616 116.349 115.700 0.055 0.000 2.632 20 S HA 0.123 4.593 4.470 0.000 0.000 0.271 20 S C 0.774 175.391 174.600 0.029 0.000 1.260 20 S CA -0.818 57.408 58.200 0.042 0.000 1.010 20 S CB 1.237 64.453 63.200 0.027 0.000 0.965 20 S HN 0.723 nan 8.310 nan 0.000 0.534 21 N N 1.556 120.270 118.700 0.022 0.000 2.272 21 N HA -0.132 4.608 4.740 0.000 0.000 0.185 21 N C 1.746 177.261 175.510 0.008 0.000 1.014 21 N CA 1.194 54.253 53.050 0.015 0.000 0.870 21 N CB -0.639 37.854 38.487 0.011 0.000 0.975 21 N HN 0.844 nan 8.380 nan 0.000 0.433 22 G N 0.685 109.488 108.800 0.007 0.000 2.418 22 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 22 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 22 G C 1.355 176.251 174.900 -0.007 0.000 1.158 22 G CA 0.562 45.662 45.100 0.000 0.000 0.771 22 G HN 0.455 nan 8.290 nan 0.000 0.545 23 E N -0.036 120.161 120.200 -0.004 0.000 2.152 23 E HA 0.049 4.399 4.350 0.000 0.000 0.192 23 E C 2.537 179.122 176.600 -0.024 0.000 0.983 23 E CA 0.177 56.568 56.400 -0.015 0.000 0.818 23 E CB -0.108 29.587 29.700 -0.008 0.000 0.758 23 E HN 0.382 nan 8.360 nan 0.000 0.467 24 L N 0.745 121.963 121.223 -0.008 0.000 2.056 24 L HA -0.211 4.129 4.340 0.000 0.000 0.207 24 L C 2.387 179.246 176.870 -0.018 0.000 1.078 24 L CA 1.236 56.072 54.840 -0.008 0.000 0.749 24 L CB -0.430 41.638 42.059 0.016 0.000 0.901 24 L HN 0.150 nan 8.230 nan 0.000 0.433 25 Q N -0.509 119.284 119.800 -0.011 0.000 2.167 25 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 25 Q C 2.390 178.371 176.000 -0.031 0.000 0.970 25 Q CA 1.544 57.340 55.803 -0.010 0.000 0.855 25 Q CB -0.079 28.657 28.738 -0.004 0.000 0.911 25 Q HN 0.403 nan 8.270 nan 0.000 0.438 26 S N 0.739 116.413 115.700 -0.043 0.000 2.383 26 S HA -0.066 4.404 4.470 0.000 0.000 0.227 26 S C 1.911 176.445 174.600 -0.110 0.000 1.026 26 S CA 0.835 58.999 58.200 -0.060 0.000 0.981 26 S CB -0.088 63.081 63.200 -0.051 0.000 0.818 26 S HN 0.291 nan 8.310 nan 0.000 0.472 27 I N 2.251 122.729 120.570 -0.154 0.000 2.353 27 I HA -0.167 4.003 4.170 0.000 0.000 0.248 27 I C 2.345 178.223 176.117 -0.398 0.000 1.119 27 I CA 1.096 62.205 61.300 -0.318 0.000 1.417 27 I CB -0.445 37.359 38.000 -0.326 0.000 1.078 27 I HN 0.322 nan 8.210 nan 0.000 0.421 28 N N 1.416 120.021 118.700 -0.159 0.000 2.166 28 N HA -0.148 4.592 4.740 0.000 0.000 0.186 28 N C 1.918 177.426 175.510 -0.003 0.000 1.019 28 N CA 1.753 54.803 53.050 -0.001 0.000 0.856 28 N CB -0.414 38.105 38.487 0.054 0.000 0.993 28 N HN 0.245 nan 8.380 nan 0.000 0.426 29 G N 0.299 109.074 108.800 -0.042 0.000 2.418 29 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 29 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 29 G C 1.717 176.606 174.900 -0.018 0.000 1.158 29 G CA 0.988 46.077 45.100 -0.019 0.000 0.771 29 G HN 0.400 nan 8.290 nan 0.000 0.545 30 R N -0.169 120.285 120.500 -0.076 0.000 2.075 30 R HA -0.053 4.287 4.340 0.000 0.000 0.232 30 R C 2.210 178.536 176.300 0.044 0.000 1.126 30 R CA 1.194 57.261 56.100 -0.055 0.000 0.963 30 R CB -1.132 29.082 30.300 -0.144 0.000 0.858 30 R HN 0.372 nan 8.270 nan 0.000 0.435 31 Y N 1.221 121.526 120.300 0.008 0.000 2.207 31 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 31 Y C 2.328 178.233 175.900 0.008 0.000 1.156 31 Y CA 1.302 59.407 58.100 0.008 0.000 1.182 31 Y CB -0.536 37.928 38.460 0.006 0.000 0.979 31 Y HN 0.169 nan 8.280 nan 0.000 0.521 32 Q N -0.308 119.591 119.800 0.165 0.000 2.079 32 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 32 Q C 2.362 178.404 176.000 0.069 0.000 0.974 32 Q CA 1.343 57.202 55.803 0.094 0.000 0.840 32 Q CB -0.399 28.376 28.738 0.063 0.000 0.898 32 Q HN 0.307 nan 8.270 nan 0.000 0.430 33 R N 0.896 121.433 120.500 0.062 0.000 2.236 33 R HA 0.081 4.421 4.340 0.000 0.000 0.208 33 R C 1.877 178.214 176.300 0.061 0.000 1.036 33 R CA 0.972 57.102 56.100 0.049 0.000 1.001 33 R CB -0.475 29.848 30.300 0.038 0.000 0.896 33 R HN 0.210 nan 8.270 nan 0.000 0.464 34 A N -0.755 122.114 122.820 0.082 0.000 2.024 34 A HA -0.141 4.179 4.320 0.000 0.000 0.220 34 A C 2.021 179.640 177.584 0.059 0.000 1.164 34 A CA 1.993 54.079 52.037 0.082 0.000 0.643 34 A CB -0.835 18.233 19.000 0.113 0.000 0.806 34 A HN 0.409 nan 8.150 nan 0.000 0.451 35 T N 0.091 114.674 114.554 0.049 0.000 2.746 35 T HA -0.016 4.334 4.350 0.000 0.000 0.267 35 T C 2.245 176.963 174.700 0.030 0.000 1.039 35 T CA 1.569 63.689 62.100 0.034 0.000 1.142 35 T CB -0.392 68.492 68.868 0.026 0.000 0.866 35 T HN 0.609 nan 8.240 nan 0.000 0.444 36 A N 1.347 124.186 122.820 0.031 0.000 1.898 36 A HA -0.078 4.242 4.320 0.000 0.000 0.216 36 A C 2.591 180.195 177.584 0.032 0.000 1.181 36 A CA 1.940 53.993 52.037 0.025 0.000 0.620 36 A CB -0.810 18.204 19.000 0.022 0.000 0.819 36 A HN 0.462 nan 8.150 nan 0.000 0.442 37 S N 0.142 115.873 115.700 0.050 0.000 2.368 37 S HA -0.088 4.382 4.470 0.000 0.000 0.225 37 S C 1.784 176.412 174.600 0.047 0.000 1.030 37 S CA 1.459 59.699 58.200 0.067 0.000 0.999 37 S CB -0.460 62.795 63.200 0.092 0.000 0.844 37 S HN 0.499 nan 8.310 nan 0.000 0.459 38 L N 0.989 122.236 121.223 0.040 0.000 2.141 38 L HA -0.070 4.270 4.340 0.000 0.000 0.209 38 L C 2.727 179.612 176.870 0.024 0.000 1.094 38 L CA 1.145 56.005 54.840 0.033 0.000 0.763 38 L CB -0.442 41.636 42.059 0.032 0.000 0.908 38 L HN 0.263 nan 8.230 nan 0.000 0.437 39 E N 0.859 121.071 120.200 0.020 0.000 2.047 39 E HA -0.170 4.180 4.350 0.000 0.000 0.191 39 E C 2.142 178.744 176.600 0.003 0.000 0.987 39 E CA 1.546 57.953 56.400 0.012 0.000 0.799 39 E CB -0.113 29.593 29.700 0.009 0.000 0.752 39 E HN 0.311 nan 8.360 nan 0.000 0.449 40 A N 1.052 123.871 122.820 -0.002 0.000 1.908 40 A HA -0.086 4.234 4.320 0.000 0.000 0.218 40 A C 2.483 180.061 177.584 -0.010 0.000 1.181 40 A CA 2.358 54.379 52.037 -0.026 0.000 0.627 40 A CB -1.160 17.824 19.000 -0.028 0.000 0.818 40 A HN 0.404 nan 8.150 nan 0.000 0.445 41 A N -0.404 122.422 122.820 0.010 0.000 1.908 41 A HA -0.203 4.117 4.320 0.000 0.000 0.218 41 A C 2.286 179.881 177.584 0.017 0.000 1.181 41 A CA 1.822 53.869 52.037 0.016 0.000 0.627 41 A CB -0.536 18.481 19.000 0.029 0.000 0.818 41 A HN 0.564 nan 8.150 nan 0.000 0.445 42 R N -0.543 119.968 120.500 0.018 0.000 2.073 42 R HA -0.121 4.219 4.340 0.000 0.000 0.234 42 R C 2.540 178.851 176.300 0.018 0.000 1.134 42 R CA 1.866 57.978 56.100 0.020 0.000 0.952 42 R CB -0.441 29.870 30.300 0.018 0.000 0.850 42 R HN 0.511 nan 8.270 nan 0.000 0.433 43 S N 0.491 116.199 115.700 0.013 0.000 2.348 43 S HA -0.095 4.375 4.470 0.000 0.000 0.221 43 S C 2.103 176.718 174.600 0.026 0.000 1.033 43 S CA 1.247 59.457 58.200 0.017 0.000 1.010 43 S CB -0.254 62.951 63.200 0.008 0.000 0.891 43 S HN 0.367 nan 8.310 nan 0.000 0.442 44 L N 0.758 121.992 121.223 0.019 0.000 2.042 44 L HA -0.115 4.225 4.340 0.000 0.000 0.210 44 L C 2.812 179.703 176.870 0.035 0.000 1.076 44 L CA 1.701 56.563 54.840 0.036 0.000 0.749 44 L CB -1.168 40.907 42.059 0.027 0.000 0.893 44 L HN 0.347 nan 8.230 nan 0.000 0.432 45 T N -0.818 113.751 114.554 0.024 0.000 2.746 45 T HA -0.164 4.186 4.350 0.000 0.000 0.267 45 T C 2.096 176.813 174.700 0.028 0.000 1.039 45 T CA 1.646 63.760 62.100 0.023 0.000 1.142 45 T CB -0.235 68.646 68.868 0.023 0.000 0.866 45 T HN 0.554 nan 8.240 nan 0.000 0.444 46 S N 1.733 117.450 115.700 0.029 0.000 2.453 46 S HA -0.003 4.467 4.470 0.000 0.000 0.231 46 S C 1.524 176.144 174.600 0.033 0.000 1.005 46 S CA 0.571 58.789 58.200 0.029 0.000 0.949 46 S CB -0.219 62.997 63.200 0.026 0.000 0.774 46 S HN 0.351 nan 8.310 nan 0.000 0.510 47 N N 1.183 119.908 118.700 0.041 0.000 2.251 47 N HA 0.420 5.160 4.740 0.000 0.000 0.217 47 N C 1.392 176.935 175.510 0.056 0.000 1.124 47 N CA 0.635 53.715 53.050 0.049 0.000 0.843 47 N CB 0.456 38.978 38.487 0.059 0.000 1.024 47 N HN 0.524 nan 8.380 nan 0.000 0.501 48 A N 1.300 124.148 122.820 0.047 0.000 1.892 48 A HA -0.180 4.140 4.320 0.000 0.000 0.218 48 A C 2.068 179.680 177.584 0.047 0.000 1.188 48 A CA 1.309 53.374 52.037 0.047 0.000 0.631 48 A CB -0.138 18.882 19.000 0.034 0.000 0.822 48 A HN 0.085 nan 8.150 nan 0.000 0.447 49 E N -0.316 119.906 120.200 0.037 0.000 2.051 49 E HA -0.212 4.138 4.350 0.000 0.000 0.192 49 E C 2.221 178.843 176.600 0.037 0.000 0.991 49 E CA 1.639 58.057 56.400 0.030 0.000 0.799 49 E CB -0.446 29.268 29.700 0.022 0.000 0.748 49 E HN 0.846 nan 8.360 nan 0.000 0.449 50 R N 0.668 121.198 120.500 0.049 0.000 2.115 50 R HA -0.017 4.323 4.340 0.000 0.000 0.230 50 R C 2.366 178.731 176.300 0.108 0.000 1.111 50 R CA 0.935 57.073 56.100 0.063 0.000 0.976 50 R CB -0.500 29.837 30.300 0.063 0.000 0.870 50 R HN 0.122 nan 8.270 nan 0.000 0.445 51 L N 0.618 121.914 121.223 0.122 0.000 2.056 51 L HA -0.074 4.266 4.340 0.000 0.000 0.207 51 L C 2.528 179.492 176.870 0.157 0.000 1.078 51 L CA 1.186 56.144 54.840 0.197 0.000 0.749 51 L CB -0.311 41.840 42.059 0.154 0.000 0.901 51 L HN 0.191 nan 8.230 nan 0.000 0.433 52 I N -0.933 119.682 120.570 0.075 0.000 2.179 52 I HA -0.264 3.906 4.170 0.000 0.000 0.242 52 I C 2.619 178.702 176.117 -0.056 0.000 1.088 52 I CA 1.164 62.475 61.300 0.019 0.000 1.357 52 I CB -0.288 37.721 38.000 0.014 0.000 1.051 52 I HN 0.169 nan 8.210 nan 0.000 0.409 53 S N 0.867 116.541 115.700 -0.042 0.000 2.356 53 S HA -0.132 4.338 4.470 0.000 0.000 0.223 53 S C 2.127 176.623 174.600 -0.173 0.000 1.032 53 S CA 1.482 59.636 58.200 -0.076 0.000 1.005 53 S CB -0.826 62.356 63.200 -0.029 0.000 0.867 53 S HN 0.635 nan 8.310 nan 0.000 0.449 54 G N 1.103 109.804 108.800 -0.166 0.000 2.432 54 G HA2 -0.018 3.942 3.960 0.000 0.000 0.219 54 G HA3 -0.018 3.942 3.960 0.000 0.000 0.219 54 G C 1.498 175.729 174.900 -1.115 0.000 1.135 54 G CA 0.895 45.733 45.100 -0.436 0.000 0.767 54 G HN 0.572 nan 8.290 nan 0.000 0.550 55 A N 1.098 123.492 122.820 -0.709 0.000 1.897 55 A HA 0.373 4.693 4.320 0.000 0.000 0.215 55 A C 2.799 180.061 177.584 -0.536 0.000 1.181 55 A CA 1.978 53.642 52.037 -0.622 0.000 0.620 55 A CB -0.700 18.260 19.000 -0.065 0.000 0.821 55 A HN 0.687 nan 8.150 nan 0.000 0.443 56 A N -0.918 121.611 122.820 -0.485 0.000 1.902 56 A HA -0.194 4.127 4.320 0.000 0.000 0.217 56 A C 2.151 179.141 177.584 -0.991 0.000 1.181 56 A CA 2.113 53.714 52.037 -0.726 0.000 0.623 56 A CB -0.518 18.178 19.000 -0.507 0.000 0.818 56 A HN 0.495 nan 8.150 nan 0.000 0.443 57 Q N 0.116 119.587 119.800 -0.549 0.000 2.084 57 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 57 Q C 2.260 178.068 176.000 -0.320 0.000 0.978 57 Q CA 2.114 57.736 55.803 -0.303 0.000 0.844 57 Q CB -0.639 27.993 28.738 -0.177 0.000 0.898 57 Q HN 0.554 nan 8.270 nan 0.000 0.426 58 S N -1.484 113.960 115.700 -0.425 0.000 2.399 58 S HA -0.086 4.384 4.470 0.000 0.000 0.231 58 S C 1.752 176.240 174.600 -0.187 0.000 1.022 58 S CA 1.170 59.205 58.200 -0.275 0.000 0.983 58 S CB -0.203 62.814 63.200 -0.304 0.000 0.803 58 S HN 0.295 nan 8.310 nan 0.000 0.480 59 V N 0.899 120.635 119.914 -0.297 0.000 2.379 59 V HA -0.086 4.034 4.120 0.000 0.000 0.245 59 V C 2.089 178.142 176.094 -0.069 0.000 1.044 59 V CA 1.522 63.737 62.300 -0.142 0.000 1.036 59 V CB -0.933 30.664 31.823 -0.377 0.000 0.664 59 V HN 0.530 nan 8.190 nan 0.000 0.453 60 Y N 0.821 121.036 120.300 -0.142 0.000 2.274 60 Y HA -0.132 4.418 4.550 -0.000 0.000 0.290 60 Y C 2.798 178.624 175.900 -0.122 0.000 1.145 60 Y CA 1.029 59.031 58.100 -0.163 0.000 1.203 60 Y CB -1.206 37.154 38.460 -0.166 0.000 0.984 60 Y HN 0.216 nan 8.280 nan 0.000 0.533 61 S N -0.504 115.207 115.700 0.019 0.000 2.414 61 S HA -0.112 4.358 4.470 0.000 0.000 0.227 61 S C 1.967 176.519 174.600 -0.079 0.000 1.022 61 S CA 1.020 59.205 58.200 -0.024 0.000 0.958 61 S CB -0.040 63.137 63.200 -0.039 0.000 0.797 61 S HN 0.415 nan 8.310 nan 0.000 0.493 62 K N 0.244 120.561 120.400 -0.138 0.000 2.186 62 K HA 0.087 4.407 4.320 0.000 0.000 0.202 62 K C -0.578 175.666 176.600 -0.593 0.000 1.052 62 K CA 0.716 56.782 56.287 -0.368 0.000 0.965 62 K CB 0.126 32.337 32.500 -0.481 0.000 0.746 62 K HN 0.267 nan 8.250 nan 0.000 0.457 63 F N 0.800 120.740 119.950 -0.017 0.000 2.471 63 F HA 0.332 4.859 4.527 0.000 0.000 0.318 63 F C -2.109 173.535 175.800 -0.261 0.000 1.308 63 F CA -2.503 55.451 58.000 -0.077 0.000 1.162 63 F CB 1.414 40.254 39.000 -0.267 0.000 1.383 63 F HN -0.041 nan 8.300 nan 0.000 0.552 64 P HA -0.299 nan 4.420 nan 0.000 0.218 64 P C 1.674 178.954 177.300 -0.034 0.000 1.154 64 P CA 1.949 65.051 63.100 0.004 0.000 0.872 64 P CB -0.228 31.502 31.700 0.050 0.000 0.790 65 Y N -0.451 119.859 120.300 0.016 0.000 2.241 65 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 65 Y C 2.128 177.929 175.900 -0.166 0.000 1.166 65 Y CA 1.697 59.756 58.100 -0.069 0.000 1.203 65 Y CB -2.561 35.882 38.460 -0.029 0.000 0.977 65 Y HN 0.022 nan 8.280 nan 0.000 0.529 66 T N -2.052 112.090 114.554 -0.687 0.000 2.788 66 T HA -0.197 4.153 4.350 0.000 0.000 0.268 66 T C 1.612 176.192 174.700 -0.200 0.000 1.044 66 T CA 1.851 63.745 62.100 -0.343 0.000 1.139 66 T CB -1.292 67.161 68.868 -0.693 0.000 0.867 66 T HN 0.614 nan 8.240 nan 0.000 0.454 67 T N -0.773 113.621 114.554 -0.266 0.000 3.113 67 T HA 0.192 4.542 4.350 0.000 0.000 0.256 67 T C 1.852 176.442 174.700 -0.183 0.000 1.131 67 T CA 0.183 62.115 62.100 -0.280 0.000 1.074 67 T CB -0.102 68.531 68.868 -0.392 0.000 0.944 67 T HN 0.532 nan 8.240 nan 0.000 0.516 68 Q N 0.318 120.025 119.800 -0.156 0.000 2.389 68 Q HA 0.356 4.696 4.340 0.000 0.000 0.201 68 Q C 0.700 176.626 176.000 -0.123 0.000 0.956 68 Q CA 0.079 55.816 55.803 -0.111 0.000 0.871 68 Q CB 0.048 28.746 28.738 -0.067 0.000 0.990 68 Q HN 0.420 nan 8.270 nan 0.000 0.554 69 M N 2.924 122.389 119.600 -0.225 0.000 2.574 69 M HA -0.038 4.442 4.480 0.000 0.000 0.349 69 M C -0.539 175.700 176.300 -0.102 0.000 1.735 69 M CA 0.582 55.710 55.300 -0.287 0.000 1.178 69 M CB 0.299 32.428 32.600 -0.784 0.000 2.070 69 M HN 0.101 nan 8.290 nan 0.000 0.460 70 Q N 3.236 123.028 119.800 -0.015 0.000 2.337 70 Q HA 0.505 4.845 4.340 0.000 0.000 0.255 70 Q C 0.164 176.225 176.000 0.103 0.000 0.997 70 Q CA -0.140 55.690 55.803 0.046 0.000 0.925 70 Q CB 1.348 30.094 28.738 0.013 0.000 1.212 70 Q HN 0.925 nan 8.270 nan 0.000 0.436 71 G N 2.579 111.475 108.800 0.160 0.000 2.488 71 G HA2 0.318 4.278 3.960 0.000 0.000 0.301 71 G HA3 0.318 4.278 3.960 0.000 0.000 0.301 71 G C -2.349 172.640 174.900 0.148 0.000 1.339 71 G CA -0.713 44.484 45.100 0.162 0.000 0.803 71 G HN 0.242 nan 8.290 nan 0.000 0.482 72 P HA -0.124 nan 4.420 nan 0.000 0.217 72 P C 1.157 178.520 177.300 0.105 0.000 1.150 72 P CA 0.972 64.135 63.100 0.106 0.000 0.832 72 P CB 0.148 31.913 31.700 0.109 0.000 0.787 73 N N -1.058 117.704 118.700 0.103 0.000 2.381 73 N HA -0.103 4.637 4.740 0.000 0.000 0.182 73 N C -0.170 175.249 175.510 -0.153 0.000 1.025 73 N CA 0.411 53.460 53.050 -0.001 0.000 0.888 73 N CB -0.017 38.428 38.487 -0.070 0.000 0.965 73 N HN 0.171 nan 8.380 nan 0.000 0.438 74 Y N -0.475 119.876 120.300 0.086 0.000 2.420 74 Y HA 0.504 5.054 4.550 0.000 0.000 0.334 74 Y C 0.666 176.509 175.900 -0.094 0.000 1.094 74 Y CA -1.007 57.081 58.100 -0.020 0.000 1.126 74 Y CB 1.655 40.109 38.460 -0.009 0.000 1.217 74 Y HN -0.063 nan 8.280 nan 0.000 0.462 75 A N 1.813 124.610 122.820 -0.038 0.000 2.478 75 A HA 0.352 4.672 4.320 0.000 0.000 0.239 75 A C 1.418 178.893 177.584 -0.181 0.000 1.480 75 A CA 0.618 52.575 52.037 -0.132 0.000 1.308 75 A CB -1.321 17.565 19.000 -0.189 0.000 0.899 75 A HN 0.838 nan 8.150 nan 0.000 0.600 76 A N 0.221 122.997 122.820 -0.074 0.000 2.238 76 A HA 0.229 4.549 4.320 0.000 0.000 0.208 76 A C 0.613 178.142 177.584 -0.092 0.000 1.177 76 A CA 0.635 52.616 52.037 -0.093 0.000 0.804 76 A CB -0.104 18.879 19.000 -0.028 0.000 0.823 76 A HN 0.675 nan 8.150 nan 0.000 0.482 77 D N -3.069 117.281 120.400 -0.084 0.000 2.531 77 D HA 0.504 5.144 4.640 0.000 0.000 0.244 77 D C 0.809 177.060 176.300 -0.081 0.000 1.090 77 D CA 0.001 53.960 54.000 -0.069 0.000 0.989 77 D CB 1.330 42.112 40.800 -0.031 0.000 1.433 77 D HN -0.073 nan 8.370 nan 0.000 0.492 78 A N 0.468 123.250 122.820 -0.063 0.000 1.940 78 A HA -0.162 4.158 4.320 0.000 0.000 0.219 78 A C 2.013 179.571 177.584 -0.043 0.000 1.176 78 A CA 2.274 54.277 52.037 -0.057 0.000 0.631 78 A CB -0.995 17.980 19.000 -0.041 0.000 0.814 78 A HN 0.642 nan 8.150 nan 0.000 0.446 79 T N -0.582 113.953 114.554 -0.031 0.000 2.770 79 T HA 0.024 4.374 4.350 0.000 0.000 0.263 79 T C 2.003 176.688 174.700 -0.025 0.000 1.039 79 T CA 1.351 63.438 62.100 -0.021 0.000 1.142 79 T CB -0.605 68.257 68.868 -0.009 0.000 0.868 79 T HN 0.591 nan 8.240 nan 0.000 0.435 80 G N 1.869 110.651 108.800 -0.029 0.000 2.446 80 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 80 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 80 G C 1.612 176.486 174.900 -0.043 0.000 1.168 80 G CA 0.713 45.793 45.100 -0.033 0.000 0.771 80 G HN 0.426 nan 8.290 nan 0.000 0.551 81 K N 0.541 120.901 120.400 -0.067 0.000 2.167 81 K HA 0.184 4.504 4.320 0.000 0.000 0.203 81 K C 2.919 179.529 176.600 0.017 0.000 1.052 81 K CA 0.716 56.987 56.287 -0.026 0.000 0.956 81 K CB -0.108 32.312 32.500 -0.132 0.000 0.735 81 K HN 0.269 nan 8.250 nan 0.000 0.451 82 A N 2.289 125.099 122.820 -0.018 0.000 1.902 82 A HA -0.168 4.152 4.320 0.000 0.000 0.217 82 A C 1.940 179.502 177.584 -0.037 0.000 1.181 82 A CA 1.393 53.416 52.037 -0.023 0.000 0.623 82 A CB -0.221 18.762 19.000 -0.028 0.000 0.818 82 A HN 0.160 nan 8.150 nan 0.000 0.443 83 K N -0.981 119.399 120.400 -0.033 0.000 2.148 83 K HA -0.119 4.201 4.320 0.000 0.000 0.204 83 K C 2.114 178.697 176.600 -0.029 0.000 1.050 83 K CA 1.110 57.371 56.287 -0.044 0.000 0.942 83 K CB -0.504 31.980 32.500 -0.027 0.000 0.724 83 K HN 0.592 nan 8.250 nan 0.000 0.446 84 C N 0.961 120.262 119.300 0.002 0.000 2.432 84 C HA -0.048 4.412 4.460 0.000 0.000 0.277 84 C C 2.870 177.850 174.990 -0.016 0.000 1.249 84 C CA 1.266 60.292 59.018 0.013 0.000 1.725 84 C CB -0.761 26.996 27.740 0.028 0.000 2.028 84 C HN 0.526 nan 8.230 nan 0.000 0.477 85 A N 0.335 123.139 122.820 -0.027 0.000 1.930 85 A HA -0.140 4.180 4.320 0.000 0.000 0.217 85 A C 2.397 179.923 177.584 -0.098 0.000 1.175 85 A CA 1.594 53.598 52.037 -0.054 0.000 0.627 85 A CB -0.767 18.213 19.000 -0.034 0.000 0.815 85 A HN 0.744 nan 8.150 nan 0.000 0.443 86 R N -0.172 120.232 120.500 -0.159 0.000 2.073 86 R HA -0.177 4.163 4.340 0.000 0.000 0.234 86 R C 1.312 177.267 176.300 -0.575 0.000 1.134 86 R CA 1.974 57.856 56.100 -0.363 0.000 0.952 86 R CB -0.438 29.643 30.300 -0.365 0.000 0.850 86 R HN 0.402 nan 8.270 nan 0.000 0.433 87 D N 0.644 120.881 120.400 -0.273 0.000 2.117 87 D HA -0.148 4.492 4.640 0.000 0.000 0.197 87 D C 1.968 178.406 176.300 0.231 0.000 0.987 87 D CA 1.332 55.333 54.000 0.001 0.000 0.829 87 D CB -0.208 40.793 40.800 0.335 0.000 0.961 87 D HN 0.324 nan 8.370 nan 0.000 0.460 88 I N 0.743 121.418 120.570 0.174 0.000 2.226 88 I HA -0.176 3.994 4.170 0.000 0.000 0.245 88 I C 2.457 178.682 176.117 0.179 0.000 1.100 88 I CA 1.355 62.772 61.300 0.196 0.000 1.374 88 I CB -0.409 37.620 38.000 0.049 0.000 1.057 88 I HN 0.035 nan 8.210 nan 0.000 0.413 89 G N -0.205 108.628 108.800 0.056 0.000 2.443 89 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 89 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 89 G C 1.408 176.405 174.900 0.163 0.000 1.131 89 G CA 0.425 45.562 45.100 0.062 0.000 0.775 89 G HN 0.235 nan 8.290 nan 0.000 0.547 90 Y N -0.140 120.202 120.300 0.069 0.000 2.200 90 Y HA -0.014 4.536 4.550 -0.000 0.000 0.290 90 Y C 2.559 178.437 175.900 -0.037 0.000 1.137 90 Y CA 0.032 58.122 58.100 -0.016 0.000 1.163 90 Y CB -1.088 37.343 38.460 -0.048 0.000 0.988 90 Y HN 0.256 nan 8.280 nan 0.000 0.518 91 Y N -0.822 119.583 120.300 0.175 0.000 2.128 91 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 91 Y C 2.476 178.417 175.900 0.067 0.000 1.154 91 Y CA 1.431 59.597 58.100 0.109 0.000 1.149 91 Y CB -0.870 37.665 38.460 0.125 0.000 0.976 91 Y HN 0.090 nan 8.280 nan 0.000 0.505 92 L N 0.304 121.656 121.223 0.215 0.000 2.046 92 L HA -0.171 4.169 4.340 0.000 0.000 0.208 92 L C 2.514 179.373 176.870 -0.018 0.000 1.077 92 L CA 1.731 56.636 54.840 0.110 0.000 0.747 92 L CB -0.612 41.507 42.059 0.099 0.000 0.896 92 L HN 0.077 nan 8.230 nan 0.000 0.432 93 R N -1.404 119.044 120.500 -0.086 0.000 2.081 93 R HA -0.175 4.165 4.340 0.000 0.000 0.235 93 R C 2.145 178.081 176.300 -0.606 0.000 1.131 93 R CA 1.770 57.665 56.100 -0.343 0.000 0.960 93 R CB -0.132 29.996 30.300 -0.287 0.000 0.856 93 R HN 0.277 nan 8.270 nan 0.000 0.436 94 M N -0.025 119.389 119.600 -0.311 0.000 2.117 94 M HA -0.136 4.344 4.480 0.000 0.000 0.262 94 M C 2.286 178.519 176.300 -0.112 0.000 1.065 94 M CA 1.289 56.493 55.300 -0.161 0.000 1.114 94 M CB -0.835 31.742 32.600 -0.039 0.000 1.361 94 M HN 0.065 nan 8.290 nan 0.000 0.408 95 V N 0.697 120.578 119.914 -0.056 0.000 2.282 95 V HA -0.303 3.817 4.120 0.000 0.000 0.249 95 V C 2.652 178.685 176.094 -0.102 0.000 1.057 95 V CA 2.423 64.709 62.300 -0.024 0.000 1.032 95 V CB -1.733 30.139 31.823 0.083 0.000 0.645 95 V HN 0.651 nan 8.190 nan 0.000 0.447 96 T N -2.263 112.223 114.554 -0.114 0.000 2.833 96 T HA -0.230 4.120 4.350 0.000 0.000 0.269 96 T C 1.830 176.538 174.700 0.013 0.000 1.054 96 T CA 1.630 63.687 62.100 -0.072 0.000 1.135 96 T CB -0.526 68.295 68.868 -0.079 0.000 0.869 96 T HN 0.417 nan 8.240 nan 0.000 0.466 97 Y N 1.045 121.305 120.300 -0.067 0.000 2.242 97 Y HA 0.081 4.631 4.550 -0.000 0.000 0.291 97 Y C 3.204 178.996 175.900 -0.179 0.000 1.137 97 Y CA -0.842 57.214 58.100 -0.074 0.000 1.181 97 Y CB -1.454 37.002 38.460 -0.006 0.000 0.989 97 Y HN 0.340 nan 8.280 nan 0.000 0.527 98 C N -0.118 119.086 119.300 -0.160 0.000 2.413 98 C HA -0.180 4.280 4.460 0.000 0.000 0.276 98 C C 2.886 177.520 174.990 -0.593 0.000 1.236 98 C CA 0.812 59.494 59.018 -0.560 0.000 1.735 98 C CB -1.458 25.622 27.740 -1.100 0.000 2.031 98 C HN 0.489 nan 8.230 nan 0.000 0.474 99 L N 0.096 121.068 121.223 -0.418 0.000 2.017 99 L HA -0.149 4.191 4.340 0.000 0.000 0.208 99 L C 2.615 179.464 176.870 -0.034 0.000 1.073 99 L CA 1.256 56.020 54.840 -0.127 0.000 0.745 99 L CB -0.766 41.286 42.059 -0.012 0.000 0.894 99 L HN 0.188 nan 8.230 nan 0.000 0.432 100 V N -0.123 119.781 119.914 -0.016 0.000 2.343 100 V HA -0.218 3.902 4.120 0.000 0.000 0.247 100 V C 2.226 178.322 176.094 0.004 0.000 1.051 100 V CA 1.917 64.229 62.300 0.021 0.000 1.036 100 V CB -0.125 31.736 31.823 0.063 0.000 0.654 100 V HN 0.495 nan 8.190 nan 0.000 0.451 101 V N -1.916 117.978 119.914 -0.033 0.000 3.608 101 V HA 0.510 4.630 4.120 0.000 0.000 0.269 101 V C 1.401 177.479 176.094 -0.028 0.000 1.245 101 V CA 0.654 62.933 62.300 -0.035 0.000 1.138 101 V CB -0.476 31.309 31.823 -0.063 0.000 0.841 101 V HN 0.767 nan 8.190 nan 0.000 0.451 102 G N -0.244 108.544 108.800 -0.019 0.000 2.225 102 G HA2 0.212 4.172 3.960 0.000 0.000 0.264 102 G HA3 0.212 4.172 3.960 0.000 0.000 0.264 102 G C 0.130 175.073 174.900 0.071 0.000 1.060 102 G CA 0.282 45.413 45.100 0.051 0.000 0.833 102 G HN 2.043 nan 8.290 nan 0.000 0.498 103 A N -1.997 120.823 122.820 0.000 0.000 2.566 103 A HA 0.905 5.225 4.320 0.000 0.000 0.290 103 A C 0.978 178.499 177.584 -0.105 0.000 1.071 103 A CA 0.681 52.729 52.037 0.018 0.000 0.658 103 A CB -0.153 18.822 19.000 -0.041 0.000 1.285 103 A HN 1.593 nan 8.150 nan 0.000 0.427 104 T N -1.789 112.706 114.554 -0.098 0.000 3.085 104 T HA 0.158 4.508 4.350 0.000 0.000 0.263 104 T C 1.874 176.480 174.700 -0.156 0.000 1.127 104 T CA 1.837 63.798 62.100 -0.232 0.000 1.103 104 T CB -0.524 67.990 68.868 -0.590 0.000 0.921 104 T HN 1.735 nan 8.240 nan 0.000 0.510 105 G N 2.994 111.711 108.800 -0.139 0.000 2.679 105 G HA2 -0.240 3.720 3.960 0.000 0.000 0.222 105 G HA3 -0.240 3.720 3.960 0.000 0.000 0.222 105 G C -0.568 174.193 174.900 -0.232 0.000 1.164 105 G CA 1.168 46.177 45.100 -0.151 0.000 0.769 105 G HN 0.477 nan 8.290 nan 0.000 0.610 106 P HA -0.052 nan 4.420 nan 0.000 0.216 106 P C 2.067 179.222 177.300 -0.241 0.000 1.153 106 P CA 1.176 64.067 63.100 -0.349 0.000 0.848 106 P CB -0.141 31.535 31.700 -0.039 0.000 0.787 107 M N -0.798 118.754 119.600 -0.080 0.000 2.254 107 M HA -0.131 4.349 4.480 0.000 0.000 0.265 107 M C 1.117 177.417 176.300 -0.001 0.000 1.066 107 M CA 1.787 57.087 55.300 0.001 0.000 1.123 107 M CB -0.339 32.310 32.600 0.082 0.000 1.388 107 M HN -0.178 nan 8.290 nan 0.000 0.425 108 D N 0.292 120.691 120.400 -0.002 0.000 2.097 108 D HA -0.211 4.429 4.640 0.000 0.000 0.195 108 D C 1.758 178.020 176.300 -0.064 0.000 0.989 108 D CA 1.503 55.514 54.000 0.019 0.000 0.827 108 D CB -0.291 40.523 40.800 0.022 0.000 0.966 108 D HN 0.572 nan 8.370 nan 0.000 0.456 109 E N -0.758 119.331 120.200 -0.185 0.000 2.076 109 E HA -0.130 4.220 4.350 0.000 0.000 0.190 109 E C 1.576 178.112 176.600 -0.106 0.000 0.979 109 E CA 0.543 56.817 56.400 -0.211 0.000 0.807 109 E CB 0.123 29.604 29.700 -0.366 0.000 0.761 109 E HN 0.239 nan 8.360 nan 0.000 0.454 110 Y N -0.414 119.857 120.300 -0.049 0.000 2.490 110 Y HA 0.132 4.682 4.550 0.000 0.000 0.285 110 Y C 1.775 177.599 175.900 -0.127 0.000 1.117 110 Y CA 0.333 58.383 58.100 -0.083 0.000 1.262 110 Y CB 0.110 38.528 38.460 -0.071 0.000 1.043 110 Y HN 0.107 nan 8.280 nan 0.000 0.553 111 L N -2.039 119.192 121.223 0.013 0.000 2.678 111 L HA 0.209 4.549 4.340 0.000 0.000 0.211 111 L C 1.668 178.487 176.870 -0.085 0.000 1.043 111 L CA 0.420 55.199 54.840 -0.102 0.000 0.881 111 L CB -0.090 41.828 42.059 -0.235 0.000 1.361 111 L HN -0.109 nan 8.230 nan 0.000 0.484 112 I N 1.329 121.870 120.570 -0.047 0.000 2.353 112 I HA -0.060 4.110 4.170 0.000 0.000 0.248 112 I C 1.272 177.381 176.117 -0.015 0.000 1.119 112 I CA 0.527 61.813 61.300 -0.024 0.000 1.417 112 I CB -0.274 37.732 38.000 0.010 0.000 1.078 112 I HN 0.230 nan 8.210 nan 0.000 0.421 113 A N 1.091 123.905 122.820 -0.011 0.000 2.522 113 A HA 0.385 4.705 4.320 0.000 0.000 0.256 113 A C 1.341 178.925 177.584 -0.000 0.000 1.086 113 A CA 0.654 52.689 52.037 -0.005 0.000 0.763 113 A CB -0.554 18.442 19.000 -0.006 0.000 1.024 113 A HN 0.725 nan 8.150 nan 0.000 0.502 114 G N 1.376 110.179 108.800 0.005 0.000 2.176 114 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 114 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 114 G C 0.785 175.695 174.900 0.018 0.000 0.979 114 G CA 0.627 45.736 45.100 0.015 0.000 0.641 114 G HN 1.404 nan 8.290 nan 0.000 0.530 115 L N 1.626 122.851 121.223 0.003 0.000 2.046 115 L HA 0.128 4.468 4.340 0.000 0.000 0.208 115 L C 2.762 179.642 176.870 0.016 0.000 1.077 115 L CA 3.249 58.089 54.840 0.000 0.000 0.747 115 L CB -0.931 41.119 42.059 -0.014 0.000 0.896 115 L HN 0.444 nan 8.230 nan 0.000 0.432 116 S N -0.798 114.907 115.700 0.010 0.000 2.359 116 S HA -0.233 4.237 4.470 0.000 0.000 0.224 116 S C 1.832 176.443 174.600 0.019 0.000 1.035 116 S CA 1.665 59.870 58.200 0.008 0.000 1.018 116 S CB -0.266 62.934 63.200 -0.000 0.000 0.876 116 S HN 0.638 nan 8.310 nan 0.000 0.448 117 E N 0.688 120.903 120.200 0.025 0.000 2.077 117 E HA -0.036 4.314 4.350 0.000 0.000 0.193 117 E C 1.894 178.538 176.600 0.073 0.000 0.989 117 E CA 1.113 57.532 56.400 0.031 0.000 0.800 117 E CB -0.301 29.417 29.700 0.029 0.000 0.746 117 E HN 0.446 nan 8.360 nan 0.000 0.452 118 I N 1.171 121.813 120.570 0.120 0.000 2.286 118 I HA -0.179 3.991 4.170 0.000 0.000 0.245 118 I C 1.508 177.785 176.117 0.266 0.000 1.104 118 I CA 1.038 62.494 61.300 0.259 0.000 1.397 118 I CB -0.403 37.712 38.000 0.192 0.000 1.072 118 I HN 0.049 nan 8.210 nan 0.000 0.417 119 N N 0.016 118.794 118.700 0.130 0.000 2.244 119 N HA -0.144 4.596 4.740 0.000 0.000 0.183 119 N C 1.976 177.520 175.510 0.057 0.000 1.016 119 N CA 0.825 53.931 53.050 0.095 0.000 0.866 119 N CB -0.274 38.233 38.487 0.034 0.000 0.980 119 N HN 0.331 nan 8.380 nan 0.000 0.430 120 R N 0.372 120.892 120.500 0.035 0.000 2.057 120 R HA 0.094 4.434 4.340 0.000 0.000 0.229 120 R C 1.978 178.264 176.300 -0.024 0.000 1.136 120 R CA 1.277 57.374 56.100 -0.005 0.000 0.952 120 R CB -0.092 30.199 30.300 -0.015 0.000 0.848 120 R HN 0.037 nan 8.270 nan 0.000 0.430 121 S N 0.148 115.818 115.700 -0.050 0.000 2.370 121 S HA -0.106 4.364 4.470 0.000 0.000 0.226 121 S C 1.179 175.588 174.600 -0.318 0.000 1.033 121 S CA 1.277 59.337 58.200 -0.233 0.000 1.011 121 S CB -0.143 62.815 63.200 -0.403 0.000 0.852 121 S HN 0.302 nan 8.310 nan 0.000 0.457 122 F N 1.146 121.102 119.950 0.011 0.000 2.660 122 F HA 0.263 4.791 4.527 0.000 0.000 0.302 122 F C 0.588 176.390 175.800 0.002 0.000 1.103 122 F CA -0.299 57.713 58.000 0.020 0.000 1.340 122 F CB -0.559 38.467 39.000 0.043 0.000 1.048 122 F HN 0.047 nan 8.300 nan 0.000 0.551 123 E N 0.985 121.240 120.200 0.091 0.000 2.297 123 E HA -0.230 4.120 4.350 0.000 0.000 0.228 123 E C -0.624 175.939 176.600 -0.062 0.000 1.213 123 E CA 0.049 56.450 56.400 0.001 0.000 0.712 123 E CB -1.783 27.918 29.700 0.002 0.000 1.202 123 E HN 0.417 nan 8.360 nan 0.000 0.376 124 L N 0.638 121.843 121.223 -0.030 0.000 2.289 124 L HA 0.307 4.647 4.340 0.000 0.000 0.285 124 L C 0.758 177.341 176.870 -0.478 0.000 1.049 124 L CA -0.499 54.268 54.840 -0.122 0.000 0.804 124 L CB 1.656 43.864 42.059 0.249 0.000 1.195 124 L HN 0.016 nan 8.230 nan 0.000 0.428 125 S N 3.500 118.377 115.700 -1.373 0.000 2.499 125 S HA 0.284 4.754 4.470 0.000 0.000 0.275 125 S C -1.620 172.618 174.600 -0.603 0.000 1.257 125 S CA -1.312 56.191 58.200 -1.161 0.000 1.050 125 S CB 1.146 63.181 63.200 -1.941 0.000 0.937 125 S HN 0.365 nan 8.310 nan 0.000 0.490 126 P HA -0.047 nan 4.420 nan 0.000 0.218 126 P C 1.305 178.575 177.300 -0.050 0.000 1.148 126 P CA 0.916 64.008 63.100 -0.012 0.000 0.822 126 P CB 0.074 31.759 31.700 -0.024 0.000 0.784 127 S N -1.779 113.799 115.700 -0.203 0.000 2.419 127 S HA -0.158 4.312 4.470 0.000 0.000 0.233 127 S C 1.461 175.974 174.600 -0.146 0.000 1.016 127 S CA 0.874 59.006 58.200 -0.113 0.000 0.974 127 S CB -0.867 62.302 63.200 -0.052 0.000 0.786 127 S HN 0.242 nan 8.310 nan 0.000 0.492 128 W N 0.935 121.901 121.300 -0.558 0.000 2.379 128 W HA 0.025 4.685 4.660 0.000 0.000 0.307 128 W C 1.927 178.125 176.519 -0.535 0.000 1.200 128 W CA 0.137 57.032 57.345 -0.751 0.000 1.297 128 W CB -1.547 27.376 29.460 -0.895 0.000 1.140 128 W HN 0.397 nan 8.180 nan 0.000 0.507 129 Y N -0.129 120.170 120.300 -0.002 0.000 2.314 129 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 129 Y C 2.447 178.256 175.900 -0.153 0.000 1.129 129 Y CA 1.012 58.999 58.100 -0.188 0.000 1.201 129 Y CB -1.207 37.025 38.460 -0.380 0.000 0.999 129 Y HN -0.169 nan 8.280 nan 0.000 0.541 130 I N -0.044 120.564 120.570 0.065 0.000 2.208 130 I HA -0.294 3.877 4.170 0.000 0.000 0.245 130 I C 2.480 178.652 176.117 0.091 0.000 1.097 130 I CA 1.819 63.161 61.300 0.070 0.000 1.363 130 I CB -0.249 37.801 38.000 0.084 0.000 1.051 130 I HN 0.162 nan 8.210 nan 0.000 0.413 131 E N 1.552 121.833 120.200 0.135 0.000 2.077 131 E HA -0.209 4.141 4.350 0.000 0.000 0.193 131 E C 2.076 178.739 176.600 0.105 0.000 0.989 131 E CA 1.715 58.213 56.400 0.163 0.000 0.800 131 E CB -0.182 29.704 29.700 0.310 0.000 0.746 131 E HN 0.415 nan 8.360 nan 0.000 0.452 132 A N 0.391 123.230 122.820 0.031 0.000 1.902 132 A HA -0.112 4.208 4.320 0.000 0.000 0.217 132 A C 2.308 179.955 177.584 0.104 0.000 1.181 132 A CA 1.478 53.526 52.037 0.018 0.000 0.623 132 A CB -0.690 18.268 19.000 -0.070 0.000 0.818 132 A HN 0.350 nan 8.150 nan 0.000 0.443 133 L N -0.979 120.283 121.223 0.066 0.000 2.109 133 L HA -0.157 4.183 4.340 0.000 0.000 0.207 133 L C 2.540 179.471 176.870 0.102 0.000 1.086 133 L CA 1.427 56.322 54.840 0.092 0.000 0.760 133 L CB -0.519 41.584 42.059 0.073 0.000 0.910 133 L HN 0.432 nan 8.230 nan 0.000 0.437 134 E N -0.718 119.539 120.200 0.095 0.000 2.077 134 E HA -0.278 4.072 4.350 0.000 0.000 0.193 134 E C 1.998 178.627 176.600 0.048 0.000 0.989 134 E CA 1.493 57.935 56.400 0.070 0.000 0.800 134 E CB -0.192 29.553 29.700 0.075 0.000 0.746 134 E HN 0.432 nan 8.360 nan 0.000 0.452 135 Y N 1.200 121.498 120.300 -0.003 0.000 2.145 135 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 135 Y C 1.925 177.810 175.900 -0.025 0.000 1.145 135 Y CA 1.546 59.633 58.100 -0.022 0.000 1.148 135 Y CB -0.125 38.315 38.460 -0.033 0.000 0.981 135 Y HN -0.050 nan 8.280 nan 0.000 0.507 136 I N 0.275 120.870 120.570 0.042 0.000 2.226 136 I HA -0.334 3.836 4.170 0.000 0.000 0.245 136 I C 2.326 178.380 176.117 -0.105 0.000 1.100 136 I CA 1.663 62.959 61.300 -0.006 0.000 1.374 136 I CB -0.418 37.672 38.000 0.149 0.000 1.057 136 I HN 0.172 nan 8.210 nan 0.000 0.413 137 K N 0.511 120.879 120.400 -0.053 0.000 2.063 137 K HA -0.197 4.123 4.320 0.000 0.000 0.208 137 K C 1.455 177.809 176.600 -0.409 0.000 1.048 137 K CA 1.586 57.816 56.287 -0.096 0.000 0.928 137 K CB -0.163 32.339 32.500 0.003 0.000 0.713 137 K HN 0.259 nan 8.250 nan 0.000 0.442 138 D N -0.466 119.731 120.400 -0.339 0.000 2.363 138 D HA -0.006 4.634 4.640 0.000 0.000 0.220 138 D C 0.962 176.989 176.300 -0.455 0.000 0.994 138 D CA 0.750 54.537 54.000 -0.354 0.000 0.890 138 D CB 0.423 41.066 40.800 -0.262 0.000 0.906 138 D HN 0.028 nan 8.370 nan 0.000 0.530 139 S N -0.902 114.460 115.700 -0.563 0.000 2.559 139 S HA -0.014 4.456 4.470 0.000 0.000 0.226 139 S C 1.385 175.818 174.600 -0.277 0.000 1.030 139 S CA -0.377 57.544 58.200 -0.465 0.000 0.956 139 S CB 0.087 62.870 63.200 -0.696 0.000 0.900 139 S HN 0.412 nan 8.310 nan 0.000 0.510 140 H N 1.755 120.766 119.070 -0.098 0.000 2.489 140 H HA 0.431 4.987 4.556 0.000 0.000 0.293 140 H C 1.303 176.616 175.328 -0.026 0.000 1.066 140 H CA 0.635 56.660 56.048 -0.038 0.000 1.305 140 H CB -0.704 29.052 29.762 -0.009 0.000 1.386 140 H HN 0.299 nan 8.280 nan 0.000 0.551 141 A N -0.801 122.068 122.820 0.082 0.000 2.899 141 A HA -0.221 4.099 4.320 0.000 0.000 0.257 141 A C 0.357 178.066 177.584 0.208 0.000 1.335 141 A CA 0.865 52.966 52.037 0.108 0.000 0.924 141 A CB -2.510 16.516 19.000 0.044 0.000 1.105 141 A HN 0.430 nan 8.150 nan 0.000 0.765 142 L N -0.456 121.026 121.223 0.432 0.000 2.476 142 L HA 0.579 4.919 4.340 0.000 0.000 0.255 142 L C 1.046 177.990 176.870 0.123 0.000 1.218 142 L CA 0.495 55.419 54.840 0.139 0.000 0.819 142 L CB 1.304 43.289 42.059 -0.122 0.000 1.119 142 L HN 0.443 nan 8.230 nan 0.000 0.485 143 S N -1.241 114.492 115.700 0.055 0.000 2.697 143 S HA 0.756 5.226 4.470 0.000 0.000 0.289 143 S C 0.003 174.618 174.600 0.025 0.000 1.149 143 S CA 0.121 58.349 58.200 0.046 0.000 0.850 143 S CB 1.397 64.618 63.200 0.035 0.000 1.151 143 S HN 1.094 nan 8.310 nan 0.000 0.491 144 G N 2.298 111.112 108.800 0.023 0.000 2.594 144 G HA2 -0.263 3.697 3.960 0.000 0.000 0.297 144 G HA3 -0.263 3.697 3.960 0.000 0.000 0.297 144 G C 0.412 175.318 174.900 0.010 0.000 1.273 144 G CA 0.783 45.892 45.100 0.015 0.000 0.974 144 G HN 0.654 nan 8.290 nan 0.000 0.552 145 Q N -0.135 119.668 119.800 0.006 0.000 2.297 145 Q HA 0.151 4.491 4.340 0.000 0.000 0.204 145 Q C 3.058 179.056 176.000 -0.003 0.000 0.962 145 Q CA 2.017 57.821 55.803 0.002 0.000 0.879 145 Q CB -0.637 28.104 28.738 0.005 0.000 0.947 145 Q HN 0.917 nan 8.270 nan 0.000 0.462 146 A N 1.074 123.890 122.820 -0.006 0.000 1.933 146 A HA -0.063 4.257 4.320 0.000 0.000 0.218 146 A C 2.308 179.856 177.584 -0.060 0.000 1.175 146 A CA 1.718 53.742 52.037 -0.021 0.000 0.628 146 A CB -0.532 18.455 19.000 -0.021 0.000 0.814 146 A HN 0.342 nan 8.150 nan 0.000 0.444 147 A N 0.222 123.010 122.820 -0.053 0.000 1.898 147 A HA -0.204 4.116 4.320 0.000 0.000 0.216 147 A C 2.045 179.611 177.584 -0.031 0.000 1.181 147 A CA 1.928 53.921 52.037 -0.074 0.000 0.620 147 A CB -0.656 18.373 19.000 0.049 0.000 0.819 147 A HN 0.554 nan 8.150 nan 0.000 0.442 148 N N 0.012 118.707 118.700 -0.009 0.000 2.069 148 N HA -0.169 4.571 4.740 0.000 0.000 0.191 148 N C 1.670 177.160 175.510 -0.034 0.000 1.031 148 N CA 1.695 54.738 53.050 -0.011 0.000 0.852 148 N CB -0.311 38.168 38.487 -0.014 0.000 1.018 148 N HN 0.436 nan 8.380 nan 0.000 0.423 149 E N 0.648 120.832 120.200 -0.027 0.000 2.038 149 E HA -0.156 4.194 4.350 0.000 0.000 0.195 149 E C 1.893 178.517 176.600 0.040 0.000 1.000 149 E CA 1.244 57.638 56.400 -0.009 0.000 0.803 149 E CB -0.613 29.120 29.700 0.056 0.000 0.750 149 E HN 0.453 nan 8.360 nan 0.000 0.448 150 A N 2.033 124.863 122.820 0.016 0.000 1.865 150 A HA -0.240 4.080 4.320 0.000 0.000 0.217 150 A C 1.948 179.580 177.584 0.081 0.000 1.191 150 A CA 1.943 53.995 52.037 0.025 0.000 0.623 150 A CB -0.647 18.222 19.000 -0.219 0.000 0.826 150 A HN 0.186 nan 8.150 nan 0.000 0.444 151 N N -0.374 118.359 118.700 0.055 0.000 2.223 151 N HA -0.094 4.646 4.740 0.000 0.000 0.185 151 N C 1.710 177.253 175.510 0.054 0.000 1.016 151 N CA 1.790 54.902 53.050 0.102 0.000 0.863 151 N CB -0.868 37.688 38.487 0.115 0.000 0.983 151 N HN 0.529 nan 8.380 nan 0.000 0.429 152 T N 0.407 114.935 114.554 -0.044 0.000 2.708 152 T HA -0.105 4.245 4.350 0.000 0.000 0.266 152 T C 1.545 176.161 174.700 -0.141 0.000 1.037 152 T CA 1.100 63.109 62.100 -0.151 0.000 1.146 152 T CB -0.347 68.319 68.868 -0.336 0.000 0.865 152 T HN 0.244 nan 8.240 nan 0.000 0.435 153 Y N 1.074 121.418 120.300 0.074 0.000 2.263 153 Y HA 0.146 4.696 4.550 0.000 0.000 0.292 153 Y C 2.161 178.170 175.900 0.181 0.000 1.130 153 Y CA 0.217 58.381 58.100 0.107 0.000 1.179 153 Y CB -0.678 37.813 38.460 0.052 0.000 0.998 153 Y HN 0.138 nan 8.280 nan 0.000 0.532 154 L N -0.511 120.881 121.223 0.281 0.000 2.093 154 L HA -0.212 4.128 4.340 0.000 0.000 0.208 154 L C 1.900 178.895 176.870 0.208 0.000 1.085 154 L CA 1.286 56.271 54.840 0.241 0.000 0.755 154 L CB -0.427 41.753 42.059 0.201 0.000 0.904 154 L HN 0.132 nan 8.230 nan 0.000 0.435 155 D N -0.943 119.558 120.400 0.169 0.000 2.178 155 D HA -0.217 4.423 4.640 0.000 0.000 0.202 155 D C 1.908 178.303 176.300 0.159 0.000 0.974 155 D CA 1.083 55.162 54.000 0.132 0.000 0.841 155 D CB -0.037 40.817 40.800 0.089 0.000 0.953 155 D HN 0.309 nan 8.370 nan 0.000 0.478 156 Y N 1.576 121.924 120.300 0.081 0.000 2.181 156 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 156 Y C 2.224 178.196 175.900 0.120 0.000 1.146 156 Y CA 1.739 59.894 58.100 0.092 0.000 1.164 156 Y CB -0.281 38.256 38.460 0.127 0.000 0.982 156 Y HN -0.056 nan 8.280 nan 0.000 0.515 157 A N 0.293 123.261 122.820 0.247 0.000 1.898 157 A HA -0.157 4.163 4.320 0.000 0.000 0.216 157 A C 2.283 179.929 177.584 0.103 0.000 1.181 157 A CA 1.871 54.024 52.037 0.194 0.000 0.620 157 A CB -1.132 18.085 19.000 0.362 0.000 0.819 157 A HN 0.557 nan 8.150 nan 0.000 0.442 158 I N 0.259 120.889 120.570 0.101 0.000 2.163 158 I HA -0.304 3.866 4.170 0.000 0.000 0.243 158 I C 2.185 178.311 176.117 0.015 0.000 1.085 158 I CA 1.309 62.647 61.300 0.063 0.000 1.347 158 I CB -0.408 37.633 38.000 0.068 0.000 1.044 158 I HN 0.345 nan 8.210 nan 0.000 0.408 159 N N 0.867 119.552 118.700 -0.025 0.000 2.223 159 N HA -0.126 4.615 4.740 0.000 0.000 0.185 159 N C 1.861 177.301 175.510 -0.116 0.000 1.016 159 N CA 1.518 54.526 53.050 -0.071 0.000 0.863 159 N CB -0.204 38.226 38.487 -0.095 0.000 0.983 159 N HN 0.366 nan 8.380 nan 0.000 0.429 160 A N 0.685 123.397 122.820 -0.179 0.000 2.015 160 A HA -0.007 4.313 4.320 0.000 0.000 0.219 160 A C 2.124 179.678 177.584 -0.050 0.000 1.163 160 A CA 0.761 52.704 52.037 -0.156 0.000 0.646 160 A CB -0.374 18.520 19.000 -0.176 0.000 0.806 160 A HN 0.215 nan 8.150 nan 0.000 0.448 161 L N -0.014 121.204 121.223 -0.008 0.000 2.591 161 L HA 0.099 4.439 4.340 0.000 0.000 0.228 161 L C 0.893 177.767 176.870 0.006 0.000 1.133 161 L CA 0.394 55.246 54.840 0.020 0.000 0.880 161 L CB -0.057 42.037 42.059 0.058 0.000 1.033 161 L HN 0.510 nan 8.230 nan 0.000 0.450 162 S N 0.000 115.696 115.700 -0.006 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 63.206 63.200 0.011 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517