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 1a04_1_B DATA FIRST_RESID 5 DATA SEQUENCE EPATILLIDD HPMLRTGVKQ LISMAPDITV VGEASNGEQG IELAESLDPD DATA SEQUENCE LILLDLNMPG MNGLETLDKL REKSLSGRIV VFSVSNHEED VVTALKRGAD DATA SEQUENCE GYLLKDMEPE DLLKALHQAA AGEMVLSEAL TPVLAASLXX XXXXXERDVN DATA SEQUENCE QLTPRERDIL KLIAQGLPNK MIARRLDITE STVKVHVKHM LKKMKLKSRV DATA SEQUENCE EAAVWVHQER IF 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.600 176.600 -0.000 0.000 1.382 5 E CA 0.000 56.401 56.400 0.001 0.000 0.976 5 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 6 P HA 0.078 nan 4.420 nan 0.000 0.268 6 P C -0.369 176.922 177.300 -0.014 0.000 1.208 6 P CA -0.234 62.864 63.100 -0.002 0.000 0.777 6 P CB 0.585 32.288 31.700 0.005 0.000 0.875 7 A N 2.537 125.339 122.820 -0.030 0.000 2.498 7 A HA 0.345 4.664 4.320 -0.002 0.000 0.239 7 A C 0.850 178.414 177.584 -0.033 0.000 1.068 7 A CA 0.110 52.121 52.037 -0.043 0.000 0.766 7 A CB -0.656 18.296 19.000 -0.080 0.000 1.003 7 A HN 0.663 nan 8.150 nan 0.000 0.497 8 T N 0.314 114.851 114.554 -0.029 0.000 2.845 8 T HA 0.657 5.006 4.350 -0.002 0.000 0.288 8 T C -0.255 174.432 174.700 -0.021 0.000 0.980 8 T CA -0.331 61.756 62.100 -0.021 0.000 1.071 8 T CB 0.362 69.219 68.868 -0.017 0.000 0.941 8 T HN 0.395 nan 8.240 nan 0.000 0.487 9 I N 3.084 123.646 120.570 -0.013 0.000 2.498 9 I HA 0.430 4.598 4.170 -0.002 0.000 0.290 9 I C -1.001 175.116 176.117 0.001 0.000 1.032 9 I CA -1.287 60.008 61.300 -0.008 0.000 1.073 9 I CB 2.088 40.087 38.000 -0.001 0.000 1.251 9 I HN 0.520 nan 8.210 nan 0.000 0.426 10 L N 7.627 128.851 121.223 0.002 0.000 2.313 10 L HA 0.592 4.931 4.340 -0.002 0.000 0.283 10 L C -1.323 175.559 176.870 0.021 0.000 1.013 10 L CA -0.169 54.675 54.840 0.008 0.000 0.816 10 L CB 1.319 43.380 42.059 0.003 0.000 1.236 10 L HN 0.460 nan 8.230 nan 0.000 0.419 11 L N 6.844 128.082 121.223 0.026 0.000 2.280 11 L HA 0.508 4.846 4.340 -0.002 0.000 0.287 11 L C -0.663 176.230 176.870 0.038 0.000 1.023 11 L CA -0.325 54.541 54.840 0.043 0.000 0.819 11 L CB 1.278 43.359 42.059 0.036 0.000 1.212 11 L HN 0.580 nan 8.230 nan 0.000 0.420 12 I N 4.479 125.079 120.570 0.051 0.000 2.390 12 I HA 0.361 4.529 4.170 -0.002 0.000 0.283 12 I C -0.783 175.368 176.117 0.056 0.000 1.016 12 I CA -0.252 61.073 61.300 0.042 0.000 1.151 12 I CB 1.110 39.131 38.000 0.035 0.000 1.293 12 I HN 0.663 nan 8.210 nan 0.000 0.458 13 D N 3.927 124.353 120.400 0.043 0.000 2.653 13 D HA 0.185 4.823 4.640 -0.002 0.000 0.258 13 D C -1.343 174.981 176.300 0.040 0.000 1.252 13 D CA -0.429 53.599 54.000 0.047 0.000 0.777 13 D CB 2.672 43.491 40.800 0.032 0.000 1.339 13 D HN 0.219 nan 8.370 nan 0.000 0.422 14 D N -0.295 120.137 120.400 0.054 0.000 2.879 14 D HA 0.163 4.801 4.640 -0.002 0.000 0.351 14 D C -1.490 174.858 176.300 0.079 0.000 1.239 14 D CA -0.115 53.911 54.000 0.043 0.000 0.771 14 D CB -0.556 40.256 40.800 0.019 0.000 1.176 14 D HN 0.509 nan 8.370 nan 0.000 0.496 15 H N 0.302 119.342 119.070 -0.049 0.000 2.699 15 H HA 0.255 4.809 4.556 -0.003 0.000 0.256 15 H C -2.048 173.234 175.328 -0.076 0.000 1.376 15 H CA -1.771 54.237 56.048 -0.067 0.000 1.549 15 H CB 1.537 31.242 29.762 -0.096 0.000 1.686 15 H HN -0.055 nan 8.280 nan 0.000 0.550 16 P HA -0.244 nan 4.420 nan 0.000 0.216 16 P C 1.558 178.846 177.300 -0.021 0.000 1.157 16 P CA 1.266 64.387 63.100 0.035 0.000 0.880 16 P CB 0.223 31.946 31.700 0.038 0.000 0.791 17 M N -1.743 117.864 119.600 0.012 0.000 2.213 17 M HA -0.087 4.392 4.480 -0.002 0.000 0.263 17 M C 1.827 177.977 176.300 -0.249 0.000 1.062 17 M CA 1.477 56.730 55.300 -0.078 0.000 1.105 17 M CB -1.100 31.500 32.600 0.000 0.000 1.385 17 M HN -0.144 nan 8.290 nan 0.000 0.417 18 L N -0.336 120.570 121.223 -0.529 0.000 2.027 18 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 18 L C 2.421 179.065 176.870 -0.377 0.000 1.074 18 L CA 1.863 56.319 54.840 -0.639 0.000 0.745 18 L CB -0.705 40.741 42.059 -1.021 0.000 0.898 18 L HN 0.317 nan 8.230 nan 0.000 0.433 19 R N -1.199 119.148 120.500 -0.255 0.000 2.105 19 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 19 R C 1.985 178.223 176.300 -0.102 0.000 1.135 19 R CA 2.018 58.034 56.100 -0.140 0.000 0.967 19 R CB -0.438 29.817 30.300 -0.076 0.000 0.861 19 R HN 0.440 nan 8.270 nan 0.000 0.442 20 T N -0.506 113.988 114.554 -0.100 0.000 2.674 20 T HA -0.103 4.246 4.350 -0.002 0.000 0.265 20 T C 1.707 176.365 174.700 -0.069 0.000 1.039 20 T CA 1.484 63.542 62.100 -0.069 0.000 1.150 20 T CB -0.581 68.251 68.868 -0.059 0.000 0.864 20 T HN 0.593 nan 8.240 nan 0.000 0.427 21 G N 0.741 109.482 108.800 -0.098 0.000 2.408 21 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.217 21 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.217 21 G C 1.719 176.584 174.900 -0.059 0.000 1.150 21 G CA 0.705 45.757 45.100 -0.080 0.000 0.776 21 G HN 0.422 nan 8.290 nan 0.000 0.542 22 V N 0.659 120.526 119.914 -0.078 0.000 2.295 22 V HA -0.144 3.974 4.120 -0.002 0.000 0.246 22 V C 2.769 178.863 176.094 0.000 0.000 1.049 22 V CA 2.131 64.419 62.300 -0.020 0.000 1.024 22 V CB -0.353 31.459 31.823 -0.018 0.000 0.648 22 V HN 0.339 nan 8.190 nan 0.000 0.447 23 K N -0.491 119.899 120.400 -0.016 0.000 2.211 23 K HA -0.208 4.111 4.320 -0.002 0.000 0.203 23 K C 2.233 178.831 176.600 -0.004 0.000 1.050 23 K CA 1.288 57.571 56.287 -0.006 0.000 0.945 23 K CB -0.106 32.386 32.500 -0.013 0.000 0.732 23 K HN 0.497 nan 8.250 nan 0.000 0.451 24 Q N 0.912 120.706 119.800 -0.011 0.000 2.083 24 Q HA -0.080 4.258 4.340 -0.002 0.000 0.198 24 Q C 2.017 178.018 176.000 0.001 0.000 0.969 24 Q CA 0.954 56.752 55.803 -0.008 0.000 0.838 24 Q CB 0.135 28.864 28.738 -0.015 0.000 0.900 24 Q HN 0.271 nan 8.270 nan 0.000 0.436 25 L N 0.172 121.399 121.223 0.006 0.000 2.072 25 L HA -0.148 4.190 4.340 -0.002 0.000 0.205 25 L C 2.333 179.220 176.870 0.028 0.000 1.079 25 L CA 0.771 55.622 54.840 0.018 0.000 0.752 25 L CB -0.280 41.794 42.059 0.026 0.000 0.906 25 L HN 0.311 nan 8.230 nan 0.000 0.436 26 I N -0.101 120.486 120.570 0.030 0.000 2.361 26 I HA -0.263 3.906 4.170 -0.002 0.000 0.251 26 I C 2.524 178.658 176.117 0.028 0.000 1.133 26 I CA 1.485 62.806 61.300 0.035 0.000 1.413 26 I CB -0.201 37.816 38.000 0.029 0.000 1.073 26 I HN 0.330 nan 8.210 nan 0.000 0.424 27 S N -0.067 115.644 115.700 0.018 0.000 2.603 27 S HA -0.001 4.468 4.470 -0.002 0.000 0.229 27 S C 1.688 176.297 174.600 0.015 0.000 0.972 27 S CA 0.486 58.694 58.200 0.014 0.000 0.935 27 S CB -0.223 62.981 63.200 0.007 0.000 0.769 27 S HN 0.426 nan 8.310 nan 0.000 0.536 28 M N 0.874 120.485 119.600 0.018 0.000 2.492 28 M HA 0.342 4.820 4.480 -0.002 0.000 0.255 28 M C 0.696 177.009 176.300 0.022 0.000 1.139 28 M CA 0.186 55.495 55.300 0.015 0.000 1.096 28 M CB 0.357 32.964 32.600 0.012 0.000 1.360 28 M HN 0.390 nan 8.290 nan 0.000 0.480 29 A N 0.748 123.592 122.820 0.040 0.000 2.394 29 A HA 0.484 4.803 4.320 -0.002 0.000 0.333 29 A C -2.053 175.570 177.584 0.065 0.000 1.397 29 A CA -1.425 50.651 52.037 0.066 0.000 0.884 29 A CB 0.032 19.108 19.000 0.127 0.000 1.147 29 A HN 0.058 nan 8.150 nan 0.000 0.505 30 P HA -0.195 nan 4.420 nan 0.000 0.217 30 P C 0.551 177.880 177.300 0.047 0.000 1.148 30 P CA 1.689 64.812 63.100 0.039 0.000 0.828 30 P CB 0.188 31.906 31.700 0.029 0.000 0.783 31 D N -0.931 119.516 120.400 0.078 0.000 2.328 31 D HA 0.027 4.666 4.640 -0.002 0.000 0.221 31 D C 0.766 177.084 176.300 0.030 0.000 1.072 31 D CA -0.062 53.979 54.000 0.069 0.000 0.850 31 D CB -0.703 40.164 40.800 0.111 0.000 0.922 31 D HN 0.279 nan 8.370 nan 0.000 0.516 32 I N -4.418 116.173 120.570 0.035 0.000 2.730 32 I HA 0.751 4.919 4.170 -0.002 0.000 0.298 32 I C -1.112 175.011 176.117 0.011 0.000 1.089 32 I CA -0.802 60.497 61.300 -0.002 0.000 1.041 32 I CB 2.795 40.786 38.000 -0.015 0.000 1.235 32 I HN -0.226 nan 8.210 nan 0.000 0.423 33 T N 3.314 117.868 114.554 0.000 0.000 2.942 33 T HA 0.441 4.789 4.350 -0.002 0.000 0.327 33 T C -1.247 173.454 174.700 0.002 0.000 1.360 33 T CA -0.329 61.774 62.100 0.005 0.000 1.055 33 T CB 1.950 70.820 68.868 0.004 0.000 1.261 33 T HN 0.510 nan 8.240 nan 0.000 0.485 34 V N 5.175 125.093 119.914 0.006 0.000 2.455 34 V HA 0.224 4.343 4.120 -0.002 0.000 0.273 34 V C 1.517 177.613 176.094 0.002 0.000 1.045 34 V CA 0.235 62.539 62.300 0.006 0.000 0.976 34 V CB 1.110 32.938 31.823 0.008 0.000 0.993 34 V HN 0.811 nan 8.190 nan 0.000 0.475 35 V N 1.945 121.859 119.914 0.001 0.000 3.643 35 V HA 0.718 4.836 4.120 -0.002 0.000 0.280 35 V C 0.666 176.760 176.094 -0.000 0.000 1.351 35 V CA 0.707 63.007 62.300 -0.001 0.000 1.073 35 V CB 0.072 31.892 31.823 -0.004 0.000 0.863 35 V HN 0.903 nan 8.190 nan 0.000 0.436 36 G N -0.492 108.309 108.800 0.002 0.000 2.601 36 G HA2 0.666 4.624 3.960 -0.002 0.000 0.291 36 G HA3 0.666 4.624 3.960 -0.002 0.000 0.291 36 G C -1.908 172.996 174.900 0.006 0.000 1.456 36 G CA -0.563 44.539 45.100 0.003 0.000 0.804 36 G HN 0.225 nan 8.290 nan 0.000 0.499 37 E N -0.929 119.275 120.200 0.006 0.000 2.304 37 E HA 0.624 4.972 4.350 -0.002 0.000 0.277 37 E C -0.735 175.870 176.600 0.008 0.000 0.898 37 E CA -0.835 55.570 56.400 0.008 0.000 0.764 37 E CB 2.518 32.221 29.700 0.005 0.000 1.216 37 E HN 0.897 nan 8.360 nan 0.000 0.419 38 A N 1.226 124.053 122.820 0.011 0.000 2.449 38 A HA 0.540 4.859 4.320 -0.002 0.000 0.302 38 A C -0.094 177.498 177.584 0.014 0.000 1.048 38 A CA -0.643 51.400 52.037 0.011 0.000 0.708 38 A CB 1.810 20.817 19.000 0.011 0.000 1.274 38 A HN 0.479 nan 8.150 nan 0.000 0.410 39 S N 0.434 116.141 115.700 0.012 0.000 2.556 39 S HA 0.123 4.591 4.470 -0.002 0.000 0.216 39 S C 0.258 174.866 174.600 0.014 0.000 0.970 39 S CA 0.438 58.646 58.200 0.013 0.000 0.912 39 S CB -0.531 62.674 63.200 0.010 0.000 0.790 39 S HN 0.909 nan 8.310 nan 0.000 0.504 40 N N -1.769 116.939 118.700 0.013 0.000 2.484 40 N HA 0.475 5.213 4.740 -0.002 0.000 0.269 40 N C 0.757 176.275 175.510 0.013 0.000 1.237 40 N CA -0.533 52.524 53.050 0.012 0.000 0.838 40 N CB 0.429 38.921 38.487 0.008 0.000 1.593 40 N HN -0.150 nan 8.380 nan 0.000 0.485 41 G N 0.117 108.925 108.800 0.014 0.000 2.442 41 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.219 41 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.219 41 G C 0.768 175.673 174.900 0.010 0.000 1.141 41 G CA 0.992 46.100 45.100 0.013 0.000 0.763 41 G HN 0.678 nan 8.290 nan 0.000 0.554 42 E N 0.058 120.263 120.200 0.008 0.000 2.077 42 E HA -0.109 4.239 4.350 -0.002 0.000 0.193 42 E C 2.400 179.003 176.600 0.005 0.000 0.989 42 E CA 1.237 57.640 56.400 0.006 0.000 0.800 42 E CB -0.357 29.346 29.700 0.005 0.000 0.746 42 E HN 0.636 nan 8.360 nan 0.000 0.452 43 Q N 0.019 119.822 119.800 0.006 0.000 1.990 43 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 43 Q C 2.260 178.263 176.000 0.005 0.000 0.980 43 Q CA 1.706 57.512 55.803 0.005 0.000 0.832 43 Q CB -0.473 28.268 28.738 0.005 0.000 0.897 43 Q HN 0.375 nan 8.270 nan 0.000 0.427 44 G N 1.081 109.885 108.800 0.008 0.000 2.442 44 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.219 44 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.219 44 G C 1.407 176.311 174.900 0.006 0.000 1.141 44 G CA 0.918 46.024 45.100 0.009 0.000 0.763 44 G HN 0.383 nan 8.290 nan 0.000 0.554 45 I N 0.006 120.579 120.570 0.005 0.000 2.252 45 I HA -0.093 4.076 4.170 -0.002 0.000 0.245 45 I C 2.716 178.834 176.117 0.000 0.000 1.102 45 I CA 1.041 62.343 61.300 0.003 0.000 1.385 45 I CB -0.045 37.957 38.000 0.004 0.000 1.064 45 I HN 0.091 nan 8.210 nan 0.000 0.414 46 E N 0.651 120.852 120.200 0.001 0.000 2.152 46 E HA -0.088 4.260 4.350 -0.002 0.000 0.192 46 E C 2.175 178.774 176.600 -0.002 0.000 0.983 46 E CA 0.778 57.178 56.400 -0.001 0.000 0.818 46 E CB -0.122 29.578 29.700 -0.000 0.000 0.758 46 E HN 0.366 nan 8.360 nan 0.000 0.467 47 L N -0.349 120.873 121.223 -0.001 0.000 2.093 47 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 47 L C 2.189 179.057 176.870 -0.004 0.000 1.085 47 L CA 1.074 55.913 54.840 -0.002 0.000 0.755 47 L CB -0.360 41.699 42.059 0.001 0.000 0.904 47 L HN 0.175 nan 8.230 nan 0.000 0.435 48 A N -0.322 122.496 122.820 -0.003 0.000 1.877 48 A HA -0.291 4.027 4.320 -0.002 0.000 0.216 48 A C 2.187 179.765 177.584 -0.010 0.000 1.186 48 A CA 2.002 54.035 52.037 -0.006 0.000 0.620 48 A CB -0.542 18.456 19.000 -0.004 0.000 0.822 48 A HN 0.485 nan 8.150 nan 0.000 0.443 49 E N 0.132 120.327 120.200 -0.009 0.000 2.106 49 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 49 E C 2.187 178.779 176.600 -0.015 0.000 0.984 49 E CA 1.486 57.879 56.400 -0.012 0.000 0.806 49 E CB -0.074 29.620 29.700 -0.010 0.000 0.750 49 E HN 0.768 nan 8.360 nan 0.000 0.458 50 S N 0.034 115.727 115.700 -0.012 0.000 2.395 50 S HA -0.052 4.416 4.470 -0.002 0.000 0.225 50 S C 2.008 176.600 174.600 -0.014 0.000 1.027 50 S CA 0.516 58.709 58.200 -0.012 0.000 0.965 50 S CB -0.321 62.874 63.200 -0.009 0.000 0.812 50 S HN 0.258 nan 8.310 nan 0.000 0.482 51 L N 1.222 122.437 121.223 -0.013 0.000 2.209 51 L HA 0.143 4.481 4.340 -0.002 0.000 0.207 51 L C 0.779 177.639 176.870 -0.018 0.000 1.094 51 L CA 0.662 55.494 54.840 -0.013 0.000 0.790 51 L CB -0.887 41.166 42.059 -0.010 0.000 0.932 51 L HN 0.265 nan 8.230 nan 0.000 0.447 52 D N 0.136 120.524 120.400 -0.019 0.000 2.740 52 D HA -0.127 4.512 4.640 -0.002 0.000 0.231 52 D C -2.008 174.278 176.300 -0.023 0.000 1.194 52 D CA -0.023 53.963 54.000 -0.024 0.000 0.673 52 D CB -0.160 40.621 40.800 -0.031 0.000 0.995 52 D HN 0.176 nan 8.370 nan 0.000 0.411 53 P HA 0.102 nan 4.420 nan 0.000 0.272 53 P C 0.486 177.772 177.300 -0.024 0.000 1.230 53 P CA -0.293 62.795 63.100 -0.020 0.000 0.788 53 P CB 0.761 32.452 31.700 -0.016 0.000 0.949 54 D N -0.121 120.263 120.400 -0.027 0.000 2.178 54 D HA -0.038 4.600 4.640 -0.002 0.000 0.201 54 D C 0.603 176.882 176.300 -0.035 0.000 0.980 54 D CA 1.546 55.526 54.000 -0.032 0.000 0.842 54 D CB -0.095 40.681 40.800 -0.040 0.000 0.948 54 D HN 0.184 nan 8.370 nan 0.000 0.472 55 L N 0.093 121.296 121.223 -0.034 0.000 2.464 55 L HA 0.420 4.758 4.340 -0.002 0.000 0.266 55 L C -1.650 175.204 176.870 -0.027 0.000 0.965 55 L CA -0.566 54.252 54.840 -0.037 0.000 0.833 55 L CB 2.170 44.201 42.059 -0.046 0.000 1.296 55 L HN -0.237 nan 8.230 nan 0.000 0.405 56 I N 5.776 126.329 120.570 -0.029 0.000 2.382 56 I HA 0.388 4.556 4.170 -0.002 0.000 0.286 56 I C -0.846 175.255 176.117 -0.027 0.000 1.002 56 I CA -0.466 60.824 61.300 -0.017 0.000 1.135 56 I CB 1.632 39.624 38.000 -0.013 0.000 1.288 56 I HN 0.433 nan 8.210 nan 0.000 0.448 57 L N 7.010 128.232 121.223 -0.002 0.000 2.257 57 L HA 0.442 4.781 4.340 -0.002 0.000 0.290 57 L C -0.728 176.181 176.870 0.065 0.000 1.044 57 L CA -0.593 54.250 54.840 0.005 0.000 0.810 57 L CB 1.386 43.505 42.059 0.100 0.000 1.193 57 L HN 0.425 nan 8.230 nan 0.000 0.425 58 L N 3.814 125.057 121.223 0.034 0.000 2.305 58 L HA 0.422 4.761 4.340 -0.002 0.000 0.284 58 L C -0.383 176.554 176.870 0.111 0.000 1.013 58 L CA -0.202 54.675 54.840 0.063 0.000 0.819 58 L CB 1.438 43.510 42.059 0.022 0.000 1.227 58 L HN 0.369 nan 8.230 nan 0.000 0.417 59 D N 4.300 124.780 120.400 0.133 0.000 2.339 59 D HA 0.125 4.763 4.640 -0.002 0.000 0.256 59 D C 0.706 177.053 176.300 0.079 0.000 1.214 59 D CA 0.231 54.311 54.000 0.134 0.000 0.877 59 D CB 0.838 41.700 40.800 0.103 0.000 1.111 59 D HN 0.652 nan 8.370 nan 0.000 0.478 60 L N 3.178 124.441 121.223 0.066 0.000 2.591 60 L HA 0.146 4.484 4.340 -0.002 0.000 0.228 60 L C 0.708 177.607 176.870 0.048 0.000 1.133 60 L CA 0.212 55.082 54.840 0.050 0.000 0.880 60 L CB -0.193 41.895 42.059 0.047 0.000 1.033 60 L HN 0.343 nan 8.230 nan 0.000 0.450 61 N N -0.675 118.054 118.700 0.047 0.000 2.275 61 N HA 0.233 4.972 4.740 -0.002 0.000 0.236 61 N C 0.104 175.617 175.510 0.006 0.000 1.154 61 N CA -0.248 52.817 53.050 0.026 0.000 0.866 61 N CB 0.456 38.954 38.487 0.018 0.000 1.093 61 N HN 0.196 nan 8.380 nan 0.000 0.515 62 M N 1.013 120.624 119.600 0.018 0.000 2.226 62 M HA 0.225 4.703 4.480 -0.002 0.000 0.324 62 M C -2.055 174.245 176.300 0.000 0.000 1.112 62 M CA -1.492 53.813 55.300 0.008 0.000 1.176 62 M CB -0.113 32.499 32.600 0.020 0.000 1.430 62 M HN -0.224 nan 8.290 nan 0.000 0.462 63 P HA 0.004 nan 4.420 nan 0.000 0.260 63 P C 0.432 177.733 177.300 0.001 0.000 1.172 63 P CA 0.961 64.057 63.100 -0.007 0.000 0.760 63 P CB 0.252 31.947 31.700 -0.008 0.000 0.773 64 G N 2.798 111.599 108.800 0.001 0.000 2.551 64 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.186 64 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.186 64 G C 0.392 175.297 174.900 0.009 0.000 1.002 64 G CA 0.050 45.153 45.100 0.005 0.000 0.723 64 G HN 0.502 nan 8.290 nan 0.000 0.481 65 M N 0.530 120.137 119.600 0.011 0.000 2.393 65 M HA -0.175 4.303 4.480 -0.002 0.000 0.201 65 M C 0.384 176.696 176.300 0.020 0.000 0.403 65 M CA 1.384 56.693 55.300 0.016 0.000 0.471 65 M CB -1.538 31.071 32.600 0.014 0.000 1.669 65 M HN 0.774 nan 8.290 nan 0.000 0.864 66 N N -1.297 117.416 118.700 0.021 0.000 2.646 66 N HA 0.341 5.079 4.740 -0.002 0.000 0.303 66 N C 0.707 176.233 175.510 0.026 0.000 1.921 66 N CA 0.080 53.144 53.050 0.022 0.000 0.872 66 N CB 0.049 38.545 38.487 0.016 0.000 1.327 66 N HN 0.334 nan 8.380 nan 0.000 0.492 67 G N 0.603 109.424 108.800 0.034 0.000 2.402 67 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 67 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 67 G C 1.171 176.095 174.900 0.040 0.000 1.162 67 G CA 0.465 45.588 45.100 0.040 0.000 0.777 67 G HN 0.301 nan 8.290 nan 0.000 0.539 68 L N 0.666 121.915 121.223 0.043 0.000 2.083 68 L HA 0.009 4.347 4.340 -0.002 0.000 0.209 68 L C 2.667 179.554 176.870 0.028 0.000 1.083 68 L CA 2.170 57.034 54.840 0.040 0.000 0.752 68 L CB -0.396 41.687 42.059 0.040 0.000 0.899 68 L HN 0.448 nan 8.230 nan 0.000 0.433 69 E N -1.576 118.638 120.200 0.023 0.000 2.106 69 E HA -0.205 4.143 4.350 -0.002 0.000 0.192 69 E C 1.750 178.360 176.600 0.016 0.000 0.984 69 E CA 1.617 58.027 56.400 0.017 0.000 0.806 69 E CB 0.050 29.758 29.700 0.015 0.000 0.750 69 E HN 0.483 nan 8.360 nan 0.000 0.458 70 T N 1.489 116.054 114.554 0.019 0.000 2.857 70 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 70 T C 1.708 176.418 174.700 0.017 0.000 1.048 70 T CA 0.832 62.943 62.100 0.017 0.000 1.139 70 T CB -0.171 68.710 68.868 0.020 0.000 0.874 70 T HN 0.117 nan 8.240 nan 0.000 0.455 71 L N 1.850 123.086 121.223 0.021 0.000 2.046 71 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 71 L C 1.759 178.638 176.870 0.014 0.000 1.077 71 L CA 1.838 56.690 54.840 0.020 0.000 0.747 71 L CB -0.830 41.246 42.059 0.029 0.000 0.896 71 L HN 0.060 nan 8.230 nan 0.000 0.432 72 D N -0.040 120.368 120.400 0.014 0.000 2.104 72 D HA -0.203 4.435 4.640 -0.002 0.000 0.194 72 D C 2.141 178.444 176.300 0.006 0.000 0.994 72 D CA 1.574 55.579 54.000 0.009 0.000 0.830 72 D CB -0.076 40.729 40.800 0.008 0.000 0.959 72 D HN 0.405 nan 8.370 nan 0.000 0.452 73 K N 0.029 120.433 120.400 0.007 0.000 2.097 73 K HA -0.103 4.215 4.320 -0.002 0.000 0.205 73 K C 2.085 178.687 176.600 0.003 0.000 1.050 73 K CA 0.320 56.610 56.287 0.004 0.000 0.938 73 K CB -0.162 32.341 32.500 0.005 0.000 0.718 73 K HN 0.019 nan 8.250 nan 0.000 0.442 74 L N 1.434 122.659 121.223 0.005 0.000 1.994 74 L HA -0.152 4.186 4.340 -0.002 0.000 0.208 74 L C 2.272 179.142 176.870 -0.000 0.000 1.071 74 L CA 1.713 56.554 54.840 0.003 0.000 0.745 74 L CB -0.364 41.698 42.059 0.005 0.000 0.892 74 L HN -0.065 nan 8.230 nan 0.000 0.431 75 R N 0.149 120.649 120.500 0.001 0.000 2.159 75 R HA -0.146 4.193 4.340 -0.002 0.000 0.237 75 R C 2.102 178.400 176.300 -0.004 0.000 1.131 75 R CA 1.447 57.546 56.100 -0.002 0.000 0.982 75 R CB -0.336 29.964 30.300 0.000 0.000 0.868 75 R HN 0.573 nan 8.270 nan 0.000 0.453 76 E N -0.167 120.032 120.200 -0.003 0.000 2.268 76 E HA -0.084 4.264 4.350 -0.002 0.000 0.195 76 E C 0.097 176.694 176.600 -0.004 0.000 0.995 76 E CA 0.581 56.979 56.400 -0.004 0.000 0.836 76 E CB 0.130 29.829 29.700 -0.002 0.000 0.763 76 E HN 0.080 nan 8.360 nan 0.000 0.491 77 K N 0.974 121.371 120.400 -0.005 0.000 2.276 77 K HA 0.118 4.437 4.320 -0.002 0.000 0.259 77 K C 0.028 176.623 176.600 -0.009 0.000 1.001 77 K CA -0.033 56.250 56.287 -0.006 0.000 0.927 77 K CB 1.183 33.680 32.500 -0.006 0.000 0.969 77 K HN -0.144 nan 8.250 nan 0.000 0.490 78 S N 2.063 117.756 115.700 -0.011 0.000 2.405 78 S HA 0.347 4.816 4.470 -0.002 0.000 0.291 78 S C -0.482 174.103 174.600 -0.024 0.000 1.137 78 S CA -0.535 57.656 58.200 -0.017 0.000 1.061 78 S CB -0.493 62.695 63.200 -0.019 0.000 1.001 78 S HN 0.292 nan 8.310 nan 0.000 0.507 79 L N 3.505 124.715 121.223 -0.022 0.000 2.388 79 L HA 0.507 4.845 4.340 -0.002 0.000 0.264 79 L C 0.903 177.758 176.870 -0.025 0.000 0.998 79 L CA -0.636 54.189 54.840 -0.024 0.000 0.817 79 L CB 2.263 44.312 42.059 -0.017 0.000 1.338 79 L HN 0.619 nan 8.230 nan 0.000 0.414 80 S N -0.938 114.745 115.700 -0.028 0.000 2.505 80 S HA 0.219 4.687 4.470 -0.002 0.000 0.216 80 S C 0.741 175.331 174.600 -0.016 0.000 1.018 80 S CA 0.137 58.323 58.200 -0.023 0.000 0.911 80 S CB 0.400 63.581 63.200 -0.033 0.000 0.818 80 S HN 0.728 nan 8.310 nan 0.000 0.497 81 G N 1.180 109.968 108.800 -0.019 0.000 2.535 81 G HA2 0.577 4.535 3.960 -0.002 0.000 0.282 81 G HA3 0.577 4.535 3.960 -0.002 0.000 0.282 81 G C -0.493 174.396 174.900 -0.019 0.000 1.350 81 G CA -1.096 43.992 45.100 -0.020 0.000 1.039 81 G HN 0.362 nan 8.290 nan 0.000 0.509 82 R N -1.292 119.193 120.500 -0.025 0.000 2.536 82 R HA 0.535 4.873 4.340 -0.002 0.000 0.279 82 R C -0.554 175.727 176.300 -0.032 0.000 1.001 82 R CA -0.393 55.691 56.100 -0.027 0.000 1.027 82 R CB 1.542 31.822 30.300 -0.034 0.000 1.096 82 R HN 0.285 nan 8.270 nan 0.000 0.502 83 I N 2.185 122.736 120.570 -0.032 0.000 2.418 83 I HA 0.318 4.486 4.170 -0.002 0.000 0.287 83 I C -0.873 175.210 176.117 -0.056 0.000 1.008 83 I CA -0.939 60.339 61.300 -0.037 0.000 1.104 83 I CB 2.079 40.067 38.000 -0.021 0.000 1.264 83 I HN 0.205 nan 8.210 nan 0.000 0.438 84 V N 6.757 126.611 119.914 -0.099 0.000 2.444 84 V HA 0.359 4.477 4.120 -0.002 0.000 0.294 84 V C -0.016 175.938 176.094 -0.233 0.000 1.022 84 V CA -0.752 61.449 62.300 -0.165 0.000 0.850 84 V CB 2.200 33.889 31.823 -0.223 0.000 0.992 84 V HN 0.517 nan 8.190 nan 0.000 0.426 85 V N 1.974 121.760 119.914 -0.215 0.000 2.617 85 V HA 0.693 4.811 4.120 -0.002 0.000 0.298 85 V C -0.778 175.064 176.094 -0.420 0.000 1.048 85 V CA -0.511 61.655 62.300 -0.224 0.000 0.964 85 V CB 1.480 33.242 31.823 -0.101 0.000 1.004 85 V HN 0.504 nan 8.190 nan 0.000 0.466 86 F N 2.272 122.089 119.950 -0.222 0.000 2.469 86 F HA 0.803 5.329 4.527 -0.003 0.000 0.332 86 F C 0.500 176.135 175.800 -0.274 0.000 1.103 86 F CA -0.018 57.833 58.000 -0.248 0.000 0.979 86 F CB 1.935 40.858 39.000 -0.128 0.000 1.137 86 F HN 0.836 nan 8.300 nan 0.000 0.463 87 S N 1.264 116.895 115.700 -0.116 0.000 2.550 87 S HA 0.467 4.936 4.470 -0.002 0.000 0.270 87 S C 0.050 174.658 174.600 0.012 0.000 1.145 87 S CA -0.535 57.619 58.200 -0.077 0.000 0.852 87 S CB 1.459 64.570 63.200 -0.148 0.000 1.119 87 S HN 0.569 nan 8.310 nan 0.000 0.465 88 V N 1.296 121.242 119.914 0.053 0.000 3.608 88 V HA 0.380 4.499 4.120 -0.002 0.000 0.269 88 V C 0.942 177.069 176.094 0.056 0.000 1.245 88 V CA 0.609 62.942 62.300 0.054 0.000 1.138 88 V CB -0.051 31.794 31.823 0.036 0.000 0.841 88 V HN 0.675 nan 8.190 nan 0.000 0.451 89 S N 1.618 117.375 115.700 0.096 0.000 2.516 89 S HA 0.210 4.678 4.470 -0.002 0.000 0.282 89 S C 0.717 175.368 174.600 0.085 0.000 1.286 89 S CA 0.150 58.391 58.200 0.068 0.000 1.066 89 S CB -0.035 63.263 63.200 0.164 0.000 0.884 89 S HN 0.687 nan 8.310 nan 0.000 0.491 90 N N 2.539 121.191 118.700 -0.080 0.000 2.270 90 N HA 0.109 4.847 4.740 -0.002 0.000 0.198 90 N C -0.613 174.871 175.510 -0.043 0.000 1.117 90 N CA -0.160 52.868 53.050 -0.036 0.000 0.845 90 N CB 0.153 38.605 38.487 -0.057 0.000 0.980 90 N HN 0.604 nan 8.380 nan 0.000 0.486 91 H N 1.179 120.271 119.070 0.037 0.000 3.046 91 H HA -0.029 4.526 4.556 -0.003 0.000 0.303 91 H C 1.014 176.313 175.328 -0.048 0.000 1.002 91 H CA 0.464 56.512 56.048 0.001 0.000 1.460 91 H CB 0.875 30.642 29.762 0.009 0.000 1.493 91 H HN 0.334 nan 8.280 nan 0.000 0.559 92 E N 2.591 122.834 120.200 0.070 0.000 2.118 92 E HA -0.215 4.133 4.350 -0.002 0.000 0.195 92 E C 1.358 177.921 176.600 -0.061 0.000 0.992 92 E CA 0.989 57.376 56.400 -0.022 0.000 0.804 92 E CB 0.331 30.027 29.700 -0.006 0.000 0.741 92 E HN 0.492 nan 8.360 nan 0.000 0.458 93 E N 0.778 120.965 120.200 -0.022 0.000 2.338 93 E HA -0.155 4.193 4.350 -0.002 0.000 0.197 93 E C 1.173 177.735 176.600 -0.063 0.000 1.007 93 E CA 1.006 57.379 56.400 -0.045 0.000 0.849 93 E CB -0.064 29.611 29.700 -0.042 0.000 0.774 93 E HN 0.270 nan 8.360 nan 0.000 0.506 94 D N -0.987 119.379 120.400 -0.056 0.000 2.183 94 D HA -0.090 4.549 4.640 -0.002 0.000 0.203 94 D C 1.797 177.937 176.300 -0.267 0.000 0.969 94 D CA 0.664 54.627 54.000 -0.061 0.000 0.842 94 D CB 0.072 40.922 40.800 0.083 0.000 0.957 94 D HN 0.104 nan 8.370 nan 0.000 0.484 95 V N 0.468 120.068 119.914 -0.523 0.000 2.307 95 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 95 V C 2.627 178.571 176.094 -0.250 0.000 1.045 95 V CA 0.973 62.864 62.300 -0.682 0.000 1.024 95 V CB -0.413 31.077 31.823 -0.555 0.000 0.651 95 V HN 0.059 nan 8.190 nan 0.000 0.449 96 V N -0.071 119.746 119.914 -0.162 0.000 2.343 96 V HA -0.265 3.853 4.120 -0.002 0.000 0.247 96 V C 2.574 178.640 176.094 -0.046 0.000 1.051 96 V CA 2.620 64.872 62.300 -0.080 0.000 1.036 96 V CB -0.918 30.868 31.823 -0.062 0.000 0.654 96 V HN 0.616 nan 8.190 nan 0.000 0.451 97 T N 0.239 114.768 114.554 -0.041 0.000 2.777 97 T HA -0.118 4.230 4.350 -0.002 0.000 0.266 97 T C 2.071 176.782 174.700 0.018 0.000 1.040 97 T CA 1.511 63.607 62.100 -0.007 0.000 1.141 97 T CB -0.386 68.485 68.868 0.005 0.000 0.868 97 T HN 0.566 nan 8.240 nan 0.000 0.444 98 A N 1.374 124.217 122.820 0.039 0.000 1.877 98 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 98 A C 2.309 179.926 177.584 0.055 0.000 1.186 98 A CA 1.241 53.334 52.037 0.092 0.000 0.620 98 A CB -0.890 18.248 19.000 0.230 0.000 0.822 98 A HN 0.465 nan 8.150 nan 0.000 0.443 99 L N -0.789 120.452 121.223 0.030 0.000 2.017 99 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 99 L C 2.580 179.457 176.870 0.012 0.000 1.073 99 L CA 1.862 56.712 54.840 0.017 0.000 0.745 99 L CB -0.501 41.557 42.059 -0.001 0.000 0.894 99 L HN 0.354 nan 8.230 nan 0.000 0.432 100 K N -0.384 120.020 120.400 0.006 0.000 2.209 100 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 100 K C 1.905 178.509 176.600 0.006 0.000 1.048 100 K CA 0.839 57.129 56.287 0.004 0.000 0.940 100 K CB 0.003 32.503 32.500 -0.000 0.000 0.729 100 K HN 0.164 nan 8.250 nan 0.000 0.451 101 R N -0.574 119.934 120.500 0.013 0.000 2.310 101 R HA 0.069 4.407 4.340 -0.002 0.000 0.202 101 R C 1.013 177.321 176.300 0.013 0.000 0.933 101 R CA 0.731 56.840 56.100 0.014 0.000 1.054 101 R CB 0.770 31.083 30.300 0.022 0.000 0.985 101 R HN 0.468 nan 8.270 nan 0.000 0.489 102 G N -0.488 108.319 108.800 0.013 0.000 2.205 102 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.180 102 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.180 102 G C 0.112 175.019 174.900 0.011 0.000 1.004 102 G CA -0.106 44.999 45.100 0.009 0.000 0.670 102 G HN 0.488 nan 8.290 nan 0.000 0.496 103 A N 0.245 123.078 122.820 0.021 0.000 2.327 103 A HA 0.648 4.967 4.320 -0.002 0.000 0.283 103 A C 0.884 178.477 177.584 0.015 0.000 1.127 103 A CA 0.367 52.416 52.037 0.019 0.000 0.810 103 A CB 0.511 19.538 19.000 0.045 0.000 1.066 103 A HN 0.146 nan 8.150 nan 0.000 0.492 104 D N 1.071 121.472 120.400 0.001 0.000 2.333 104 D HA 0.179 4.818 4.640 -0.002 0.000 0.208 104 D C 0.806 177.106 176.300 -0.000 0.000 0.984 104 D CA 1.342 55.340 54.000 -0.002 0.000 0.873 104 D CB 0.594 41.386 40.800 -0.013 0.000 0.935 104 D HN 0.690 nan 8.370 nan 0.000 0.521 105 G N -0.340 108.461 108.800 0.002 0.000 2.649 105 G HA2 0.419 4.378 3.960 -0.002 0.000 0.290 105 G HA3 0.419 4.378 3.960 -0.002 0.000 0.290 105 G C -2.306 172.630 174.900 0.060 0.000 1.426 105 G CA -0.622 44.487 45.100 0.015 0.000 0.794 105 G HN 0.024 nan 8.290 nan 0.000 0.483 106 Y N 0.080 120.326 120.300 -0.090 0.000 2.401 106 Y HA 0.706 5.254 4.550 -0.004 0.000 0.330 106 Y C -1.432 174.413 175.900 -0.090 0.000 1.071 106 Y CA -0.954 57.095 58.100 -0.085 0.000 1.049 106 Y CB 1.504 39.944 38.460 -0.034 0.000 1.239 106 Y HN 0.534 nan 8.280 nan 0.000 0.437 107 L N 6.384 127.437 121.223 -0.283 0.000 2.370 107 L HA 0.579 4.917 4.340 -0.002 0.000 0.266 107 L C -0.761 176.077 176.870 -0.054 0.000 1.002 107 L CA -1.042 53.723 54.840 -0.124 0.000 0.818 107 L CB 2.201 44.110 42.059 -0.249 0.000 1.325 107 L HN 0.556 nan 8.230 nan 0.000 0.418 108 L N 1.490 122.778 121.223 0.107 0.000 2.439 108 L HA 0.310 4.648 4.340 -0.002 0.000 0.261 108 L C 1.038 178.016 176.870 0.180 0.000 1.153 108 L CA -0.420 54.495 54.840 0.126 0.000 0.808 108 L CB 0.829 42.962 42.059 0.124 0.000 1.126 108 L HN 0.638 nan 8.230 nan 0.000 0.460 109 K N 0.522 120.982 120.400 0.101 0.000 2.444 109 K HA -0.018 4.300 4.320 -0.002 0.000 0.193 109 K C -0.019 176.566 176.600 -0.026 0.000 1.024 109 K CA 0.298 56.576 56.287 -0.015 0.000 1.077 109 K CB 0.011 32.469 32.500 -0.069 0.000 0.833 109 K HN 0.586 nan 8.250 nan 0.000 0.517 110 D N 0.104 120.518 120.400 0.024 0.000 2.525 110 D HA 0.050 4.688 4.640 -0.002 0.000 0.229 110 D C 0.202 176.517 176.300 0.025 0.000 1.202 110 D CA -0.224 53.785 54.000 0.015 0.000 0.828 110 D CB -0.098 40.715 40.800 0.021 0.000 1.008 110 D HN -0.041 nan 8.370 nan 0.000 0.493 111 M N 0.491 120.115 119.600 0.041 0.000 2.240 111 M HA 0.114 4.592 4.480 -0.002 0.000 0.333 111 M C 0.704 177.020 176.300 0.027 0.000 1.110 111 M CA -0.088 55.239 55.300 0.045 0.000 1.173 111 M CB 0.861 33.505 32.600 0.073 0.000 1.458 111 M HN -0.143 nan 8.290 nan 0.000 0.458 112 E N 2.435 122.650 120.200 0.024 0.000 2.392 112 E HA 0.051 4.400 4.350 -0.002 0.000 0.264 112 E C -1.730 174.880 176.600 0.017 0.000 1.024 112 E CA -1.372 55.038 56.400 0.015 0.000 0.903 112 E CB 0.508 30.216 29.700 0.014 0.000 0.963 112 E HN 0.377 nan 8.360 nan 0.000 0.432 113 P HA -0.215 nan 4.420 nan 0.000 0.217 113 P C 0.756 178.065 177.300 0.016 0.000 1.158 113 P CA 1.621 64.727 63.100 0.010 0.000 0.887 113 P CB 0.297 31.998 31.700 0.002 0.000 0.792 114 E N -1.059 119.148 120.200 0.012 0.000 2.106 114 E HA -0.158 4.190 4.350 -0.002 0.000 0.192 114 E C 1.556 178.166 176.600 0.017 0.000 0.984 114 E CA 0.947 57.354 56.400 0.010 0.000 0.806 114 E CB -0.440 29.263 29.700 0.004 0.000 0.750 114 E HN 0.319 nan 8.360 nan 0.000 0.458 115 D N 0.674 121.087 120.400 0.022 0.000 2.149 115 D HA -0.111 4.527 4.640 -0.002 0.000 0.201 115 D C 1.937 178.261 176.300 0.040 0.000 0.972 115 D CA 0.508 54.524 54.000 0.028 0.000 0.835 115 D CB -0.115 40.702 40.800 0.029 0.000 0.966 115 D HN 0.067 nan 8.370 nan 0.000 0.476 116 L N 0.692 121.944 121.223 0.048 0.000 2.093 116 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 116 L C 1.997 178.907 176.870 0.067 0.000 1.085 116 L CA 1.123 56.006 54.840 0.071 0.000 0.755 116 L CB -0.579 41.530 42.059 0.084 0.000 0.904 116 L HN -0.020 nan 8.230 nan 0.000 0.435 117 L N -0.442 120.812 121.223 0.052 0.000 2.056 117 L HA -0.186 4.152 4.340 -0.002 0.000 0.207 117 L C 2.434 179.346 176.870 0.070 0.000 1.078 117 L CA 1.789 56.663 54.840 0.057 0.000 0.749 117 L CB -0.746 41.334 42.059 0.034 0.000 0.901 117 L HN 0.233 nan 8.230 nan 0.000 0.433 118 K N -0.616 119.814 120.400 0.049 0.000 2.026 118 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 118 K C 2.073 178.716 176.600 0.072 0.000 1.048 118 K CA 1.402 57.721 56.287 0.053 0.000 0.929 118 K CB -0.386 32.131 32.500 0.028 0.000 0.713 118 K HN 0.478 nan 8.250 nan 0.000 0.439 119 A N 1.036 123.886 122.820 0.050 0.000 1.902 119 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 119 A C 2.024 179.621 177.584 0.021 0.000 1.181 119 A CA 1.216 53.270 52.037 0.028 0.000 0.623 119 A CB -0.400 18.608 19.000 0.013 0.000 0.818 119 A HN 0.096 nan 8.150 nan 0.000 0.443 120 L N -0.841 120.408 121.223 0.042 0.000 2.027 120 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 120 L C 2.459 179.348 176.870 0.031 0.000 1.074 120 L CA 2.095 56.954 54.840 0.031 0.000 0.745 120 L CB -1.103 40.994 42.059 0.063 0.000 0.898 120 L HN 0.632 nan 8.230 nan 0.000 0.433 121 H N -0.558 118.512 119.070 -0.001 0.000 2.353 121 H HA -0.189 4.366 4.556 -0.002 0.000 0.300 121 H C 2.126 177.450 175.328 -0.006 0.000 1.090 121 H CA 1.961 58.008 56.048 -0.002 0.000 1.327 121 H CB 0.303 30.065 29.762 0.001 0.000 1.383 121 H HN 0.471 nan 8.280 nan 0.000 0.508 122 Q N 0.246 120.098 119.800 0.086 0.000 2.050 122 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 122 Q C 2.377 178.354 176.000 -0.039 0.000 0.980 122 Q CA 1.425 57.249 55.803 0.036 0.000 0.840 122 Q CB -0.120 28.648 28.738 0.048 0.000 0.898 122 Q HN 0.479 nan 8.270 nan 0.000 0.424 123 A N 0.558 123.352 122.820 -0.043 0.000 1.933 123 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 123 A C 2.164 179.701 177.584 -0.078 0.000 1.175 123 A CA 1.733 53.735 52.037 -0.059 0.000 0.628 123 A CB -0.694 18.265 19.000 -0.068 0.000 0.814 123 A HN 0.557 nan 8.150 nan 0.000 0.444 124 A N -1.437 121.318 122.820 -0.108 0.000 1.943 124 A HA 0.524 4.842 4.320 -0.002 0.000 0.213 124 A C 1.966 179.453 177.584 -0.161 0.000 1.181 124 A CA 1.487 53.452 52.037 -0.120 0.000 0.653 124 A CB -0.272 18.662 19.000 -0.110 0.000 0.833 124 A HN 1.158 nan 8.150 nan 0.000 0.451 125 A N -1.377 121.276 122.820 -0.278 0.000 2.585 125 A HA 0.579 4.898 4.320 -0.002 0.000 0.266 125 A C 0.951 178.415 177.584 -0.200 0.000 1.178 125 A CA 0.677 52.541 52.037 -0.288 0.000 0.966 125 A CB -0.152 18.577 19.000 -0.451 0.000 1.170 125 A HN 0.777 nan 8.150 nan 0.000 0.558 126 G N -0.722 107.996 108.800 -0.137 0.000 3.016 126 G HA2 0.535 4.494 3.960 -0.002 0.000 0.270 126 G HA3 0.535 4.494 3.960 -0.002 0.000 0.270 126 G C -0.940 173.953 174.900 -0.012 0.000 1.352 126 G CA -0.580 44.507 45.100 -0.022 0.000 1.060 126 G HN 0.230 nan 8.290 nan 0.000 0.538 127 E N 0.054 120.259 120.200 0.009 0.000 2.223 127 E HA 0.315 4.663 4.350 -0.002 0.000 0.282 127 E C -0.567 176.033 176.600 -0.001 0.000 1.046 127 E CA 0.143 56.544 56.400 0.002 0.000 0.857 127 E CB 1.429 31.133 29.700 0.006 0.000 1.055 127 E HN 0.312 nan 8.360 nan 0.000 0.409 128 M N 4.826 124.420 119.600 -0.009 0.000 2.093 128 M HA 0.271 4.749 4.480 -0.002 0.000 0.297 128 M C -1.357 174.934 176.300 -0.015 0.000 0.938 128 M CA -0.833 54.460 55.300 -0.012 0.000 0.920 128 M CB 1.116 33.706 32.600 -0.017 0.000 1.517 128 M HN 0.378 nan 8.290 nan 0.000 0.427 129 V N 3.034 122.937 119.914 -0.018 0.000 2.769 129 V HA 0.662 4.781 4.120 -0.002 0.000 0.312 129 V C -0.951 175.124 176.094 -0.031 0.000 1.061 129 V CA -1.093 61.190 62.300 -0.028 0.000 0.931 129 V CB 1.766 33.567 31.823 -0.037 0.000 1.010 129 V HN 0.857 nan 8.190 nan 0.000 0.433 130 L N 4.432 125.631 121.223 -0.039 0.000 2.426 130 L HA 0.499 4.837 4.340 -0.002 0.000 0.271 130 L C 1.047 177.886 176.870 -0.051 0.000 1.169 130 L CA 1.001 55.818 54.840 -0.038 0.000 0.836 130 L CB 1.326 43.363 42.059 -0.036 0.000 1.112 130 L HN 1.205 nan 8.230 nan 0.000 0.465 131 S N 2.959 118.636 115.700 -0.039 0.000 2.566 131 S HA 0.040 4.509 4.470 -0.002 0.000 0.280 131 S C 0.907 175.475 174.600 -0.053 0.000 1.343 131 S CA -0.274 57.902 58.200 -0.039 0.000 1.036 131 S CB 0.505 63.690 63.200 -0.026 0.000 0.866 131 S HN 0.715 nan 8.310 nan 0.000 0.526 132 E N 1.855 122.023 120.200 -0.053 0.000 2.204 132 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 132 E C 2.304 178.882 176.600 -0.038 0.000 0.990 132 E CA 1.385 57.750 56.400 -0.058 0.000 0.821 132 E CB -0.861 28.814 29.700 -0.042 0.000 0.750 132 E HN 0.833 nan 8.360 nan 0.000 0.477 133 A N 0.909 123.712 122.820 -0.028 0.000 1.877 133 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 133 A C 2.024 179.595 177.584 -0.021 0.000 1.186 133 A CA 1.073 53.098 52.037 -0.020 0.000 0.620 133 A CB -0.265 18.724 19.000 -0.018 0.000 0.822 133 A HN 0.152 nan 8.150 nan 0.000 0.443 134 L N -0.087 121.120 121.223 -0.027 0.000 2.509 134 L HA 0.007 4.345 4.340 -0.002 0.000 0.222 134 L C 2.388 179.245 176.870 -0.021 0.000 1.123 134 L CA 1.596 56.422 54.840 -0.025 0.000 0.856 134 L CB -1.828 40.214 42.059 -0.029 0.000 0.985 134 L HN 0.348 nan 8.230 nan 0.000 0.456 135 T N 1.639 116.174 114.554 -0.032 0.000 2.607 135 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 135 T C -0.299 174.402 174.700 0.002 0.000 1.049 135 T CA 1.856 63.934 62.100 -0.036 0.000 1.162 135 T CB -1.166 67.644 68.868 -0.096 0.000 0.863 135 T HN 0.274 nan 8.240 nan 0.000 0.424 136 P HA -0.027 nan 4.420 nan 0.000 0.219 136 P C 1.551 178.865 177.300 0.023 0.000 1.146 136 P CA 0.897 64.014 63.100 0.028 0.000 0.808 136 P CB -0.289 31.425 31.700 0.022 0.000 0.779 137 V N 0.460 120.380 119.914 0.010 0.000 2.323 137 V HA -0.183 3.936 4.120 -0.002 0.000 0.244 137 V C 2.809 178.910 176.094 0.012 0.000 1.041 137 V CA 1.460 63.764 62.300 0.006 0.000 1.025 137 V CB -1.172 30.647 31.823 -0.006 0.000 0.656 137 V HN 0.023 nan 8.190 nan 0.000 0.451 138 L N 0.093 121.325 121.223 0.014 0.000 2.156 138 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 138 L C 2.794 179.688 176.870 0.041 0.000 1.095 138 L CA 1.263 56.116 54.840 0.022 0.000 0.770 138 L CB -1.002 41.070 42.059 0.021 0.000 0.914 138 L HN 0.368 nan 8.230 nan 0.000 0.439 139 A N 0.883 123.734 122.820 0.053 0.000 1.865 139 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 139 A C 2.592 180.214 177.584 0.064 0.000 1.191 139 A CA 2.066 54.150 52.037 0.078 0.000 0.623 139 A CB -0.742 18.310 19.000 0.087 0.000 0.826 139 A HN 0.388 nan 8.150 nan 0.000 0.444 140 A N -0.862 121.985 122.820 0.045 0.000 1.940 140 A HA -0.140 4.178 4.320 -0.002 0.000 0.219 140 A C 2.489 180.090 177.584 0.028 0.000 1.176 140 A CA 2.332 54.389 52.037 0.034 0.000 0.631 140 A CB -1.015 17.999 19.000 0.024 0.000 0.814 140 A HN 0.677 nan 8.150 nan 0.000 0.446 141 S N -0.944 114.770 115.700 0.023 0.000 2.399 141 S HA -0.021 4.447 4.470 -0.002 0.000 0.231 141 S C 1.027 175.635 174.600 0.014 0.000 1.022 141 S CA 0.469 58.678 58.200 0.014 0.000 0.983 141 S CB -0.615 62.591 63.200 0.010 0.000 0.803 141 S HN 0.430 nan 8.310 nan 0.000 0.480 151 R N 1.736 122.206 120.500 -0.049 0.000 2.926 151 R HA -0.133 4.205 4.340 -0.002 0.000 0.276 151 R C -1.968 174.363 176.300 0.051 0.000 0.997 151 R CA 0.648 56.688 56.100 -0.101 0.000 0.652 151 R CB -1.373 28.768 30.300 -0.265 0.000 1.413 151 R HN 0.465 nan 8.270 nan 0.000 0.405 152 D N 1.273 121.719 120.400 0.076 0.000 2.317 152 D HA 0.138 4.777 4.640 -0.002 0.000 0.234 152 D C 0.936 177.346 176.300 0.183 0.000 1.112 152 D CA -0.261 53.819 54.000 0.134 0.000 0.840 152 D CB 1.994 42.841 40.800 0.078 0.000 1.078 152 D HN 0.090 nan 8.370 nan 0.000 0.486 153 V N 4.563 124.639 119.914 0.270 0.000 3.241 153 V HA -0.099 4.020 4.120 -0.002 0.000 0.269 153 V C 0.991 177.166 176.094 0.135 0.000 1.151 153 V CA 1.189 63.647 62.300 0.263 0.000 1.158 153 V CB -0.510 31.432 31.823 0.199 0.000 0.764 153 V HN 0.511 nan 8.190 nan 0.000 0.508 154 N N -0.352 118.409 118.700 0.100 0.000 2.398 154 N HA 0.022 4.760 4.740 -0.002 0.000 0.188 154 N C 1.436 176.978 175.510 0.053 0.000 1.122 154 N CA 0.259 53.347 53.050 0.063 0.000 0.866 154 N CB 0.209 38.726 38.487 0.049 0.000 0.970 154 N HN 0.545 nan 8.380 nan 0.000 0.462 155 Q N 0.190 120.028 119.800 0.063 0.000 2.424 155 Q HA 0.174 4.512 4.340 -0.002 0.000 0.204 155 Q C 0.438 176.463 176.000 0.042 0.000 0.933 155 Q CA 0.169 55.998 55.803 0.043 0.000 0.929 155 Q CB 0.647 29.409 28.738 0.039 0.000 1.037 155 Q HN 0.387 nan 8.270 nan 0.000 0.511 156 L N 1.740 122.999 121.223 0.059 0.000 2.375 156 L HA 0.165 4.504 4.340 -0.002 0.000 0.271 156 L C 0.898 177.789 176.870 0.034 0.000 1.107 156 L CA -0.407 54.467 54.840 0.056 0.000 0.806 156 L CB 0.945 43.053 42.059 0.080 0.000 1.146 156 L HN 0.029 nan 8.230 nan 0.000 0.447 157 T N -1.092 113.476 114.554 0.024 0.000 2.828 157 T HA 0.212 4.561 4.350 -0.002 0.000 0.290 157 T C -1.889 172.805 174.700 -0.009 0.000 1.019 157 T CA -1.612 60.492 62.100 0.008 0.000 1.031 157 T CB 1.252 70.125 68.868 0.008 0.000 1.001 157 T HN 0.336 nan 8.240 nan 0.000 0.531 158 P HA -0.114 nan 4.420 nan 0.000 0.216 158 P C 1.688 178.955 177.300 -0.055 0.000 1.153 158 P CA 1.105 64.192 63.100 -0.023 0.000 0.858 158 P CB 0.034 31.723 31.700 -0.018 0.000 0.789 159 R N 0.212 120.650 120.500 -0.103 0.000 2.096 159 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 159 R C 2.086 178.242 176.300 -0.239 0.000 1.127 159 R CA 1.548 57.521 56.100 -0.211 0.000 0.968 159 R CB -0.448 29.639 30.300 -0.355 0.000 0.861 159 R HN 0.175 nan 8.270 nan 0.000 0.440 160 E N -0.361 119.742 120.200 -0.161 0.000 2.150 160 E HA -0.160 4.188 4.350 -0.002 0.000 0.193 160 E C 2.139 178.738 176.600 -0.002 0.000 0.985 160 E CA 0.962 57.331 56.400 -0.051 0.000 0.814 160 E CB 0.082 29.806 29.700 0.040 0.000 0.752 160 E HN 0.328 nan 8.360 nan 0.000 0.466 161 R N 0.680 121.176 120.500 -0.005 0.000 2.075 161 R HA -0.108 4.230 4.340 -0.002 0.000 0.232 161 R C 1.760 178.056 176.300 -0.007 0.000 1.126 161 R CA 1.266 57.373 56.100 0.011 0.000 0.963 161 R CB -0.114 30.191 30.300 0.009 0.000 0.858 161 R HN 0.146 nan 8.270 nan 0.000 0.435 162 D N 0.730 121.114 120.400 -0.027 0.000 2.144 162 D HA -0.134 4.505 4.640 -0.002 0.000 0.199 162 D C 1.910 178.198 176.300 -0.021 0.000 0.984 162 D CA 0.917 54.901 54.000 -0.027 0.000 0.834 162 D CB -0.051 40.725 40.800 -0.040 0.000 0.955 162 D HN 0.096 nan 8.370 nan 0.000 0.465 163 I N 0.676 121.230 120.570 -0.026 0.000 2.202 163 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 163 I C 2.478 178.608 176.117 0.023 0.000 1.091 163 I CA 0.582 61.884 61.300 0.004 0.000 1.368 163 I CB -0.911 37.102 38.000 0.022 0.000 1.058 163 I HN 0.062 nan 8.210 nan 0.000 0.410 164 L N 1.449 122.693 121.223 0.035 0.000 2.012 164 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 164 L C 2.490 179.370 176.870 0.015 0.000 1.073 164 L CA 1.951 56.824 54.840 0.055 0.000 0.748 164 L CB -0.700 41.414 42.059 0.093 0.000 0.891 164 L HN 0.123 nan 8.230 nan 0.000 0.431 165 K N -0.534 119.858 120.400 -0.014 0.000 2.063 165 K HA -0.156 4.162 4.320 -0.002 0.000 0.208 165 K C 2.103 178.681 176.600 -0.036 0.000 1.048 165 K CA 1.798 58.057 56.287 -0.047 0.000 0.928 165 K CB -0.424 32.046 32.500 -0.051 0.000 0.713 165 K HN 0.403 nan 8.250 nan 0.000 0.442 166 L N 0.815 122.028 121.223 -0.016 0.000 2.156 166 L HA -0.111 4.227 4.340 -0.002 0.000 0.208 166 L C 2.394 179.261 176.870 -0.004 0.000 1.095 166 L CA 0.422 55.256 54.840 -0.010 0.000 0.770 166 L CB -0.353 41.704 42.059 -0.003 0.000 0.914 166 L HN 0.151 nan 8.230 nan 0.000 0.439 167 I N 0.650 121.225 120.570 0.008 0.000 2.226 167 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 167 I C 2.778 178.902 176.117 0.011 0.000 1.100 167 I CA 1.556 62.865 61.300 0.016 0.000 1.374 167 I CB -1.082 36.940 38.000 0.036 0.000 1.057 167 I HN 0.181 nan 8.210 nan 0.000 0.413 168 A N -0.088 122.735 122.820 0.005 0.000 2.070 168 A HA -0.197 4.121 4.320 -0.002 0.000 0.220 168 A C 2.081 179.651 177.584 -0.023 0.000 1.159 168 A CA 1.065 53.099 52.037 -0.006 0.000 0.656 168 A CB -0.539 18.443 19.000 -0.030 0.000 0.800 168 A HN 0.537 nan 8.150 nan 0.000 0.453 169 Q N -1.562 118.222 119.800 -0.026 0.000 2.444 169 Q HA 0.211 4.550 4.340 -0.002 0.000 0.206 169 Q C 1.095 177.084 176.000 -0.019 0.000 0.948 169 Q CA 0.347 56.133 55.803 -0.027 0.000 0.946 169 Q CB 0.024 28.746 28.738 -0.026 0.000 1.027 169 Q HN 0.860 nan 8.270 nan 0.000 0.513 170 G N 0.985 109.777 108.800 -0.013 0.000 2.143 170 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.248 170 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.248 170 G C -0.012 174.882 174.900 -0.009 0.000 0.991 170 G CA -0.176 44.917 45.100 -0.011 0.000 0.689 170 G HN 0.237 nan 8.290 nan 0.000 0.522 171 L N 1.521 122.740 121.223 -0.007 0.000 2.397 171 L HA 0.406 4.745 4.340 -0.002 0.000 0.271 171 L C -1.160 175.706 176.870 -0.007 0.000 1.148 171 L CA -1.932 52.905 54.840 -0.005 0.000 0.825 171 L CB 0.597 42.654 42.059 -0.002 0.000 1.117 171 L HN 0.014 nan 8.230 nan 0.000 0.456 172 P HA 0.150 nan 4.420 nan 0.000 0.276 172 P C -0.304 176.989 177.300 -0.011 0.000 1.244 172 P CA -0.529 62.560 63.100 -0.019 0.000 0.801 172 P CB 0.791 32.472 31.700 -0.032 0.000 1.006 173 N N 1.051 119.743 118.700 -0.013 0.000 2.137 173 N HA -0.173 4.565 4.740 -0.002 0.000 0.190 173 N C 1.492 177.002 175.510 -0.001 0.000 1.017 173 N CA 1.489 54.536 53.050 -0.005 0.000 0.859 173 N CB -0.443 38.039 38.487 -0.008 0.000 1.002 173 N HN 0.503 nan 8.380 nan 0.000 0.428 174 K N 0.238 120.634 120.400 -0.006 0.000 2.057 174 K HA -0.006 4.312 4.320 -0.002 0.000 0.206 174 K C 2.072 178.675 176.600 0.004 0.000 1.050 174 K CA 0.802 57.089 56.287 -0.001 0.000 0.935 174 K CB -0.120 32.377 32.500 -0.004 0.000 0.715 174 K HN 0.162 nan 8.250 nan 0.000 0.439 175 M N 0.696 120.298 119.600 0.003 0.000 2.175 175 M HA -0.127 4.351 4.480 -0.002 0.000 0.264 175 M C 1.877 178.182 176.300 0.007 0.000 1.063 175 M CA 1.433 56.736 55.300 0.006 0.000 1.119 175 M CB 0.050 32.653 32.600 0.005 0.000 1.377 175 M HN 0.097 nan 8.290 nan 0.000 0.415 176 I N -0.352 120.223 120.570 0.008 0.000 2.202 176 I HA -0.226 3.942 4.170 -0.002 0.000 0.242 176 I C 2.594 178.721 176.117 0.018 0.000 1.091 176 I CA 1.095 62.403 61.300 0.012 0.000 1.368 176 I CB -0.747 37.262 38.000 0.016 0.000 1.058 176 I HN 0.294 nan 8.210 nan 0.000 0.410 177 A N 0.860 123.691 122.820 0.019 0.000 1.892 177 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 177 A C 2.461 180.057 177.584 0.019 0.000 1.188 177 A CA 1.952 54.003 52.037 0.023 0.000 0.631 177 A CB -0.708 18.303 19.000 0.018 0.000 0.822 177 A HN 0.326 nan 8.150 nan 0.000 0.447 178 R N -0.922 119.586 120.500 0.014 0.000 2.066 178 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 178 R C 2.457 178.764 176.300 0.012 0.000 1.131 178 R CA 1.195 57.302 56.100 0.013 0.000 0.955 178 R CB -0.197 30.109 30.300 0.011 0.000 0.851 178 R HN 0.426 nan 8.270 nan 0.000 0.432 179 R N 0.305 120.811 120.500 0.011 0.000 2.120 179 R HA -0.110 4.228 4.340 -0.002 0.000 0.234 179 R C 1.970 178.275 176.300 0.009 0.000 1.123 179 R CA 1.072 57.177 56.100 0.009 0.000 0.975 179 R CB -0.259 30.045 30.300 0.007 0.000 0.866 179 R HN 0.336 nan 8.270 nan 0.000 0.446 180 L N 0.466 121.696 121.223 0.011 0.000 2.607 180 L HA 0.104 4.443 4.340 -0.002 0.000 0.228 180 L C -0.097 176.783 176.870 0.016 0.000 1.123 180 L CA -0.192 54.654 54.840 0.010 0.000 0.890 180 L CB -0.226 41.838 42.059 0.009 0.000 1.103 180 L HN 0.099 nan 8.230 nan 0.000 0.468 181 D N 2.038 122.449 120.400 0.017 0.000 2.737 181 D HA -0.204 4.435 4.640 -0.002 0.000 0.238 181 D C -0.399 175.917 176.300 0.027 0.000 1.157 181 D CA 0.732 54.743 54.000 0.019 0.000 0.694 181 D CB -0.788 40.021 40.800 0.016 0.000 1.021 181 D HN 0.526 nan 8.370 nan 0.000 0.420 182 I N -3.523 117.067 120.570 0.033 0.000 3.095 182 I HA 0.651 4.820 4.170 -0.002 0.000 0.310 182 I C 0.491 176.629 176.117 0.036 0.000 1.196 182 I CA -0.759 60.568 61.300 0.045 0.000 0.985 182 I CB 1.967 40.013 38.000 0.076 0.000 1.250 182 I HN 0.031 nan 8.210 nan 0.000 0.446 183 T N -1.390 113.182 114.554 0.031 0.000 2.828 183 T HA 0.280 4.629 4.350 -0.002 0.000 0.290 183 T C 0.697 175.408 174.700 0.018 0.000 1.019 183 T CA -0.259 61.852 62.100 0.018 0.000 1.031 183 T CB 1.393 70.266 68.868 0.009 0.000 1.001 183 T HN 0.778 nan 8.240 nan 0.000 0.531 184 E N 0.712 120.917 120.200 0.008 0.000 2.110 184 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 184 E C 2.443 179.039 176.600 -0.007 0.000 0.988 184 E CA 1.221 57.623 56.400 0.003 0.000 0.804 184 E CB -0.188 29.510 29.700 -0.004 0.000 0.745 184 E HN 0.669 nan 8.360 nan 0.000 0.458 185 S N 0.444 116.134 115.700 -0.015 0.000 2.365 185 S HA -0.174 4.295 4.470 -0.002 0.000 0.225 185 S C 2.138 176.704 174.600 -0.056 0.000 1.039 185 S CA 1.671 59.850 58.200 -0.034 0.000 1.033 185 S CB -0.389 62.792 63.200 -0.031 0.000 0.887 185 S HN 0.316 nan 8.310 nan 0.000 0.447 186 T N 1.905 116.436 114.554 -0.039 0.000 2.777 186 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 186 T C 1.950 176.630 174.700 -0.033 0.000 1.040 186 T CA 1.071 63.130 62.100 -0.067 0.000 1.141 186 T CB -0.422 68.459 68.868 0.021 0.000 0.868 186 T HN 0.180 nan 8.240 nan 0.000 0.444 187 V N 1.660 121.604 119.914 0.051 0.000 2.287 187 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 187 V C 2.468 178.584 176.094 0.037 0.000 1.053 187 V CA 1.697 64.052 62.300 0.092 0.000 1.027 187 V CB -0.505 31.350 31.823 0.054 0.000 0.646 187 V HN 0.487 nan 8.190 nan 0.000 0.447 188 K N -0.423 119.965 120.400 -0.021 0.000 2.063 188 K HA -0.157 4.161 4.320 -0.002 0.000 0.208 188 K C 2.062 178.596 176.600 -0.111 0.000 1.048 188 K CA 1.504 57.760 56.287 -0.052 0.000 0.928 188 K CB -0.485 31.980 32.500 -0.058 0.000 0.713 188 K HN 0.326 nan 8.250 nan 0.000 0.442 189 V N 1.253 121.055 119.914 -0.188 0.000 2.343 189 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 189 V C 2.211 178.080 176.094 -0.376 0.000 1.051 189 V CA 1.746 63.837 62.300 -0.348 0.000 1.036 189 V CB -0.576 31.018 31.823 -0.382 0.000 0.654 189 V HN 0.360 nan 8.190 nan 0.000 0.451 190 H N -0.638 118.392 119.070 -0.066 0.000 2.357 190 H HA -0.052 4.502 4.556 -0.003 0.000 0.301 190 H C 2.392 177.732 175.328 0.020 0.000 1.082 190 H CA 1.704 57.770 56.048 0.029 0.000 1.342 190 H CB -0.414 29.378 29.762 0.050 0.000 1.389 190 H HN 0.303 nan 8.280 nan 0.000 0.511 191 V N 1.457 121.433 119.914 0.104 0.000 2.332 191 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 191 V C 2.381 178.493 176.094 0.030 0.000 1.055 191 V CA 1.744 64.082 62.300 0.062 0.000 1.038 191 V CB -0.321 31.520 31.823 0.031 0.000 0.651 191 V HN 0.367 nan 8.190 nan 0.000 0.450 192 K N -0.842 119.535 120.400 -0.039 0.000 2.026 192 K HA -0.166 4.152 4.320 -0.002 0.000 0.208 192 K C 2.109 178.720 176.600 0.018 0.000 1.048 192 K CA 1.855 58.110 56.287 -0.054 0.000 0.929 192 K CB -0.362 32.056 32.500 -0.135 0.000 0.713 192 K HN 0.626 nan 8.250 nan 0.000 0.439 193 H N 0.226 119.316 119.070 0.033 0.000 2.321 193 H HA -0.110 4.443 4.556 -0.004 0.000 0.300 193 H C 2.280 177.635 175.328 0.046 0.000 1.087 193 H CA 1.403 57.476 56.048 0.041 0.000 1.319 193 H CB 0.036 29.838 29.762 0.067 0.000 1.379 193 H HN 0.112 nan 8.280 nan 0.000 0.501 194 M N 0.993 120.715 119.600 0.203 0.000 2.080 194 M HA -0.168 4.310 4.480 -0.002 0.000 0.260 194 M C 2.018 178.368 176.300 0.083 0.000 1.068 194 M CA 1.608 56.989 55.300 0.135 0.000 1.109 194 M CB -0.545 32.135 32.600 0.134 0.000 1.342 194 M HN 0.319 nan 8.290 nan 0.000 0.405 195 L N 0.075 121.337 121.223 0.064 0.000 2.046 195 L HA -0.241 4.097 4.340 -0.002 0.000 0.208 195 L C 2.656 179.524 176.870 -0.002 0.000 1.077 195 L CA 1.531 56.384 54.840 0.022 0.000 0.747 195 L CB -0.777 41.292 42.059 0.018 0.000 0.896 195 L HN 0.380 nan 8.230 nan 0.000 0.432 196 K N 0.469 120.884 120.400 0.025 0.000 2.057 196 K HA -0.206 4.112 4.320 -0.002 0.000 0.207 196 K C 2.184 178.783 176.600 -0.002 0.000 1.049 196 K CA 1.413 57.710 56.287 0.017 0.000 0.931 196 K CB 0.085 32.618 32.500 0.055 0.000 0.714 196 K HN 0.179 nan 8.250 nan 0.000 0.440 197 K N -0.307 120.101 120.400 0.014 0.000 2.062 197 K HA -0.022 4.297 4.320 -0.002 0.000 0.205 197 K C 1.945 178.516 176.600 -0.050 0.000 1.051 197 K CA 1.084 57.369 56.287 -0.004 0.000 0.941 197 K CB 0.046 32.560 32.500 0.022 0.000 0.719 197 K HN 0.179 nan 8.250 nan 0.000 0.440 198 M N 0.668 120.221 119.600 -0.078 0.000 2.619 198 M HA -0.007 4.472 4.480 -0.002 0.000 0.251 198 M C 0.071 176.189 176.300 -0.303 0.000 1.106 198 M CA 0.778 55.941 55.300 -0.229 0.000 1.086 198 M CB -0.493 31.946 32.600 -0.268 0.000 1.465 198 M HN 0.043 nan 8.290 nan 0.000 0.506 199 K N 1.111 121.406 120.400 -0.175 0.000 3.096 199 K HA -0.160 4.159 4.320 -0.002 0.000 0.266 199 K C -0.950 175.541 176.600 -0.182 0.000 1.043 199 K CA 0.221 56.415 56.287 -0.154 0.000 0.758 199 K CB -1.736 30.678 32.500 -0.144 0.000 1.260 199 K HN 0.320 nan 8.250 nan 0.000 0.481 200 L N 0.515 121.641 121.223 -0.163 0.000 2.282 200 L HA 0.224 4.562 4.340 -0.002 0.000 0.288 200 L C 1.479 178.313 176.870 -0.060 0.000 1.033 200 L CA -0.631 54.132 54.840 -0.128 0.000 0.807 200 L CB 1.304 43.302 42.059 -0.100 0.000 1.209 200 L HN 0.039 nan 8.230 nan 0.000 0.423 201 K N 1.006 121.379 120.400 -0.045 0.000 2.211 201 K HA -0.022 4.297 4.320 -0.002 0.000 0.203 201 K C 0.467 177.061 176.600 -0.010 0.000 1.050 201 K CA 0.824 57.096 56.287 -0.024 0.000 0.945 201 K CB 0.194 32.683 32.500 -0.019 0.000 0.732 201 K HN 0.795 nan 8.250 nan 0.000 0.451 202 S N -1.842 113.857 115.700 -0.001 0.000 2.643 202 S HA 0.340 4.808 4.470 -0.002 0.000 0.270 202 S C 0.233 174.846 174.600 0.021 0.000 1.166 202 S CA -1.057 57.147 58.200 0.007 0.000 0.815 202 S CB 1.587 64.791 63.200 0.007 0.000 1.139 202 S HN -0.010 nan 8.310 nan 0.000 0.472 203 R N -0.182 120.330 120.500 0.019 0.000 2.092 203 R HA 0.002 4.341 4.340 -0.002 0.000 0.231 203 R C 2.132 178.452 176.300 0.033 0.000 1.119 203 R CA 1.366 57.482 56.100 0.028 0.000 0.970 203 R CB -0.668 29.640 30.300 0.015 0.000 0.864 203 R HN 0.495 nan 8.270 nan 0.000 0.440 204 V N 1.027 120.955 119.914 0.023 0.000 2.453 204 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 204 V C 2.013 178.133 176.094 0.044 0.000 1.048 204 V CA 1.932 64.246 62.300 0.023 0.000 1.049 204 V CB -0.066 31.763 31.823 0.011 0.000 0.672 204 V HN 0.329 nan 8.190 nan 0.000 0.457 205 E N -0.217 120.011 120.200 0.046 0.000 2.153 205 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 205 E C 2.113 178.790 176.600 0.129 0.000 0.988 205 E CA 1.289 57.727 56.400 0.064 0.000 0.811 205 E CB -0.286 29.431 29.700 0.028 0.000 0.746 205 E HN 0.700 nan 8.360 nan 0.000 0.466 206 A N 0.788 123.686 122.820 0.130 0.000 1.929 206 A HA 0.013 4.331 4.320 -0.002 0.000 0.216 206 A C 2.332 180.032 177.584 0.195 0.000 1.176 206 A CA 1.390 53.559 52.037 0.220 0.000 0.628 206 A CB -0.556 18.543 19.000 0.167 0.000 0.816 206 A HN 0.382 nan 8.150 nan 0.000 0.444 207 A N -0.516 122.368 122.820 0.106 0.000 1.930 207 A HA 0.061 4.380 4.320 -0.002 0.000 0.217 207 A C 2.173 179.804 177.584 0.078 0.000 1.175 207 A CA 1.682 53.755 52.037 0.059 0.000 0.627 207 A CB -0.700 18.311 19.000 0.018 0.000 0.815 207 A HN 0.348 nan 8.150 nan 0.000 0.443 208 V N -2.015 117.963 119.914 0.106 0.000 2.379 208 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 208 V C 2.177 178.394 176.094 0.205 0.000 1.044 208 V CA 1.655 64.032 62.300 0.127 0.000 1.036 208 V CB -0.983 30.901 31.823 0.101 0.000 0.664 208 V HN 0.871 nan 8.190 nan 0.000 0.453 209 W N 1.004 122.325 121.300 0.034 0.000 2.332 209 W HA -0.208 4.455 4.660 0.005 0.000 0.321 209 W C 2.329 178.862 176.519 0.024 0.000 1.219 209 W CA 2.043 59.404 57.345 0.027 0.000 1.277 209 W CB -0.896 28.573 29.460 0.015 0.000 1.161 209 W HN 0.044 nan 8.180 nan 0.000 0.476 210 V N 0.578 120.381 119.914 -0.184 0.000 2.380 210 V HA -0.366 3.753 4.120 -0.002 0.000 0.251 210 V C 2.337 178.273 176.094 -0.263 0.000 1.063 210 V CA 2.546 64.600 62.300 -0.410 0.000 1.055 210 V CB -1.333 30.351 31.823 -0.233 0.000 0.657 210 V HN 0.390 nan 8.190 nan 0.000 0.455 211 H N -0.167 118.798 119.070 -0.175 0.000 2.326 211 H HA -0.139 4.415 4.556 -0.003 0.000 0.301 211 H C 2.385 177.651 175.328 -0.104 0.000 1.081 211 H CA 2.174 58.144 56.048 -0.131 0.000 1.334 211 H CB -0.006 29.715 29.762 -0.069 0.000 1.385 211 H HN 0.455 nan 8.280 nan 0.000 0.504 212 Q N -0.208 119.558 119.800 -0.057 0.000 2.020 212 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 212 Q C 2.040 177.958 176.000 -0.136 0.000 0.982 212 Q CA 1.479 57.240 55.803 -0.069 0.000 0.838 212 Q CB 0.128 28.901 28.738 0.060 0.000 0.899 212 Q HN 0.548 nan 8.270 nan 0.000 0.423 213 E N 0.331 120.414 120.200 -0.195 0.000 2.274 213 E HA -0.045 4.304 4.350 -0.002 0.000 0.194 213 E C -0.129 176.354 176.600 -0.195 0.000 0.996 213 E CA 0.287 56.558 56.400 -0.214 0.000 0.840 213 E CB 0.061 29.523 29.700 -0.396 0.000 0.772 213 E HN 0.248 nan 8.360 nan 0.000 0.491 214 R N 0.282 120.637 120.500 -0.243 0.000 3.144 214 R HA -0.153 4.185 4.340 -0.002 0.000 0.255 214 R C -0.577 175.668 176.300 -0.092 0.000 0.949 214 R CA 0.173 56.173 56.100 -0.165 0.000 0.649 214 R CB -2.322 27.983 30.300 0.009 0.000 1.229 214 R HN 0.150 nan 8.270 nan 0.000 0.440 215 I N 2.188 122.583 120.570 -0.290 0.000 2.312 215 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 215 I C 0.586 176.553 176.117 -0.250 0.000 1.031 215 I CA -0.147 61.017 61.300 -0.226 0.000 1.293 215 I CB 0.346 38.105 38.000 -0.402 0.000 1.403 215 I HN 0.012 nan 8.210 nan 0.000 0.484 216 F N 0.000 119.882 119.950 -0.113 0.000 2.286 216 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 216 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 216 F CB 0.000 38.963 39.000 -0.061 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574