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 2v46_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.989 176.300 -0.518 0.000 2.045 5 D CA 0.000 53.850 54.000 -0.249 0.000 0.868 5 D CB 0.000 40.734 40.800 -0.110 0.000 0.688 6 F N 0.166 120.108 119.950 -0.014 0.000 2.900 6 F HA 0.473 5.000 4.527 -0.000 0.000 0.375 6 F C 1.812 177.608 175.800 -0.007 0.000 1.258 6 F CA -0.909 57.085 58.000 -0.010 0.000 1.094 6 F CB 0.094 39.088 39.000 -0.010 0.000 1.505 6 F HN 0.432 nan 8.300 nan 0.000 0.510 7 E N 0.752 121.093 120.200 0.234 0.000 2.011 7 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 7 E C -0.452 176.207 176.600 0.098 0.000 0.980 7 E CA 1.436 57.906 56.400 0.117 0.000 0.814 7 E CB 0.017 29.769 29.700 0.086 0.000 0.775 7 E HN 0.442 nan 8.360 nan 0.000 0.454 8 E N -0.117 120.134 120.200 0.085 0.000 7.068 8 E HA -0.205 4.144 4.350 -0.000 0.000 0.216 8 E C -1.276 175.349 176.600 0.043 0.000 1.080 8 E CA 0.365 56.799 56.400 0.057 0.000 1.549 8 E CB -0.853 28.889 29.700 0.071 0.000 0.929 8 E HN 0.181 nan 8.360 nan 0.000 0.281 9 K N 5.248 125.667 120.400 0.031 0.000 2.378 9 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 9 K C 0.269 176.887 176.600 0.030 0.000 0.931 9 K CA -0.909 55.395 56.287 0.028 0.000 0.794 9 K CB 0.913 33.426 32.500 0.021 0.000 1.181 9 K HN 0.449 nan 8.250 nan 0.000 0.425 10 M N 5.921 125.541 119.600 0.034 0.000 2.144 10 M HA 0.240 4.720 4.480 -0.000 0.000 0.356 10 M C -0.177 176.144 176.300 0.035 0.000 1.217 10 M CA 0.055 55.381 55.300 0.043 0.000 1.087 10 M CB 0.425 33.054 32.600 0.048 0.000 1.609 10 M HN 0.670 nan 8.290 nan 0.000 0.467 11 I N 3.577 124.169 120.570 0.036 0.000 2.641 11 I HA 0.077 4.247 4.170 -0.000 0.000 0.232 11 I C 0.849 176.985 176.117 0.032 0.000 1.060 11 I CA 0.282 61.596 61.300 0.024 0.000 1.417 11 I CB -0.343 37.663 38.000 0.011 0.000 1.227 11 I HN 0.666 nan 8.210 nan 0.000 0.434 12 L N 0.796 122.043 121.223 0.041 0.000 2.342 12 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 12 L C -1.086 175.845 176.870 0.101 0.000 1.008 12 L CA -0.743 54.129 54.840 0.054 0.000 0.818 12 L CB 1.419 43.497 42.059 0.031 0.000 1.296 12 L HN 0.076 nan 8.230 nan 0.000 0.427 13 I N 3.282 123.913 120.570 0.103 0.000 2.447 13 I HA 0.603 4.773 4.170 -0.000 0.000 0.287 13 I C 0.166 176.378 176.117 0.158 0.000 1.023 13 I CA -0.344 61.038 61.300 0.136 0.000 1.083 13 I CB 1.770 39.819 38.000 0.081 0.000 1.245 13 I HN 0.808 nan 8.210 nan 0.000 0.434 14 R N 4.489 125.122 120.500 0.222 0.000 2.939 14 R HA 0.761 5.101 4.340 -0.000 0.000 0.254 14 R C -0.406 176.091 176.300 0.327 0.000 1.123 14 R CA -1.075 55.159 56.100 0.222 0.000 1.020 14 R CB 1.666 32.073 30.300 0.178 0.000 1.206 14 R HN 0.565 nan 8.270 nan 0.000 0.491 15 R N 1.388 122.056 120.500 0.281 0.000 2.886 15 R HA 0.110 4.450 4.340 -0.000 0.000 0.306 15 R C -0.486 175.894 176.300 0.133 0.000 1.300 15 R CA -0.146 56.122 56.100 0.279 0.000 1.441 15 R CB 0.427 30.969 30.300 0.403 0.000 1.328 15 R HN 0.895 nan 8.270 nan 0.000 0.629 16 T N -1.324 113.254 114.554 0.040 0.000 2.785 16 T HA 0.344 4.693 4.350 -0.000 0.000 0.341 16 T C 0.411 174.993 174.700 -0.197 0.000 1.093 16 T CA 0.242 62.313 62.100 -0.047 0.000 1.103 16 T CB 1.241 70.088 68.868 -0.035 0.000 1.011 16 T HN 0.445 nan 8.240 nan 0.000 0.549 17 A N 1.796 124.434 122.820 -0.304 0.000 2.733 17 A HA 0.928 5.248 4.320 -0.000 0.000 0.299 17 A C -0.889 176.486 177.584 -0.349 0.000 1.252 17 A CA -1.161 50.547 52.037 -0.549 0.000 0.677 17 A CB 1.125 19.479 19.000 -1.078 0.000 1.361 17 A HN 1.308 nan 8.150 nan 0.000 0.528 18 R N -0.813 119.467 120.500 -0.367 0.000 2.868 18 R HA 0.454 4.794 4.340 -0.000 0.000 0.262 18 R C -1.201 174.984 176.300 -0.192 0.000 1.163 18 R CA -0.784 55.184 56.100 -0.219 0.000 1.105 18 R CB 0.323 30.528 30.300 -0.158 0.000 1.270 18 R HN 0.510 nan 8.270 nan 0.000 0.437 19 M N 2.110 121.624 119.600 -0.144 0.000 2.232 19 M HA 0.319 4.799 4.480 -0.000 0.000 0.321 19 M C 0.058 176.311 176.300 -0.077 0.000 1.101 19 M CA 0.635 55.873 55.300 -0.104 0.000 1.181 19 M CB 0.497 33.050 32.600 -0.078 0.000 1.432 19 M HN 0.784 nan 8.290 nan 0.000 0.457 20 Q N 0.221 119.988 119.800 -0.055 0.000 2.805 20 Q HA 0.322 4.662 4.340 -0.000 0.000 0.257 20 Q C -1.666 174.319 176.000 -0.026 0.000 0.977 20 Q CA -0.353 55.426 55.803 -0.040 0.000 0.901 20 Q CB 1.321 30.033 28.738 -0.043 0.000 1.778 20 Q HN 0.907 nan 8.270 nan 0.000 0.441 21 A N 1.485 124.293 122.820 -0.019 0.000 2.602 21 A HA 0.265 4.584 4.320 -0.000 0.000 0.256 21 A C 1.294 178.874 177.584 -0.007 0.000 0.956 21 A CA 2.459 54.489 52.037 -0.012 0.000 0.878 21 A CB -1.051 17.944 19.000 -0.009 0.000 0.834 21 A HN 1.866 nan 8.150 nan 0.000 0.473 22 G N 2.054 110.852 108.800 -0.003 0.000 4.933 22 G HA2 0.184 4.144 3.960 -0.000 0.000 0.285 22 G HA3 0.184 4.144 3.960 -0.000 0.000 0.285 22 G C 1.140 176.043 174.900 0.006 0.000 1.596 22 G CA 0.715 45.817 45.100 0.003 0.000 1.081 22 G HN 2.450 nan 8.290 nan 0.000 0.710 23 G N -0.284 108.522 108.800 0.009 0.000 3.251 23 G HA2 0.697 4.657 3.960 -0.000 0.000 0.248 23 G HA3 0.697 4.657 3.960 -0.000 0.000 0.248 23 G C -0.490 174.409 174.900 -0.001 0.000 1.320 23 G CA -0.279 44.831 45.100 0.017 0.000 0.982 23 G HN 0.750 nan 8.290 nan 0.000 0.575 24 R N -0.590 119.913 120.500 0.006 0.000 2.486 24 R HA 0.673 5.013 4.340 -0.000 0.000 0.286 24 R C -0.441 175.829 176.300 -0.050 0.000 0.999 24 R CA -0.636 55.417 56.100 -0.079 0.000 0.993 24 R CB 1.879 32.091 30.300 -0.147 0.000 1.084 24 R HN 0.376 nan 8.270 nan 0.000 0.487 25 R N 1.720 122.133 120.500 -0.145 0.000 2.534 25 R HA 0.345 4.685 4.340 -0.000 0.000 0.301 25 R C -0.899 175.290 176.300 -0.185 0.000 0.961 25 R CA -0.390 55.682 56.100 -0.047 0.000 0.871 25 R CB 0.776 31.056 30.300 -0.034 0.000 1.170 25 R HN 0.404 nan 8.270 nan 0.000 0.446 26 F N 1.911 121.777 119.950 -0.139 0.000 2.192 26 F HA 0.618 5.145 4.527 -0.000 0.000 0.269 26 F C 0.696 176.299 175.800 -0.328 0.000 0.946 26 F CA -0.174 57.666 58.000 -0.267 0.000 1.139 26 F CB 0.443 39.212 39.000 -0.386 0.000 1.877 26 F HN 0.407 nan 8.300 nan 0.000 0.571 27 R N -1.048 119.234 120.500 -0.363 0.000 3.726 27 R HA 0.261 4.601 4.340 -0.000 0.000 0.271 27 R C -2.425 173.446 176.300 -0.715 0.000 0.953 27 R CA -0.664 55.195 56.100 -0.401 0.000 0.869 27 R CB -0.092 30.116 30.300 -0.154 0.000 1.348 27 R HN 0.398 nan 8.270 nan 0.000 0.546 28 F N -0.446 119.542 119.950 0.064 0.000 2.640 28 F HA 0.760 5.287 4.527 -0.000 0.000 0.324 28 F C 0.637 176.453 175.800 0.027 0.000 1.077 28 F CA -0.522 57.518 58.000 0.067 0.000 0.965 28 F CB 2.391 41.428 39.000 0.061 0.000 1.351 28 F HN 0.538 nan 8.300 nan 0.000 0.487 29 G N -0.000 108.982 108.800 0.303 0.000 2.609 29 G HA2 0.657 4.617 3.960 -0.000 0.000 0.308 29 G HA3 0.657 4.617 3.960 -0.000 0.000 0.308 29 G C -1.877 173.218 174.900 0.325 0.000 1.369 29 G CA -0.881 44.374 45.100 0.258 0.000 0.958 29 G HN 0.837 nan 8.290 nan 0.000 0.499 30 A N 2.874 125.857 122.820 0.270 0.000 2.310 30 A HA 0.656 4.976 4.320 -0.000 0.000 0.304 30 A C -0.722 177.119 177.584 0.429 0.000 1.231 30 A CA -0.539 51.656 52.037 0.262 0.000 0.799 30 A CB 1.031 20.112 19.000 0.134 0.000 1.162 30 A HN 0.906 nan 8.150 nan 0.000 0.486 31 L N 4.476 125.920 121.223 0.369 0.000 2.272 31 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 31 L C -1.323 175.632 176.870 0.142 0.000 1.045 31 L CA -0.447 54.564 54.840 0.285 0.000 0.842 31 L CB 0.808 42.870 42.059 0.005 0.000 1.224 31 L HN 0.406 nan 8.230 nan 0.000 0.430 32 V N 5.533 125.528 119.914 0.135 0.000 2.417 32 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 32 V C -0.023 176.092 176.094 0.036 0.000 1.024 32 V CA -0.560 61.786 62.300 0.077 0.000 0.861 32 V CB 1.953 33.826 31.823 0.083 0.000 0.985 32 V HN 0.421 nan 8.190 nan 0.000 0.436 33 V N 5.554 125.475 119.914 0.011 0.000 2.547 33 V HA 0.637 4.757 4.120 -0.000 0.000 0.299 33 V C -0.297 175.784 176.094 -0.021 0.000 1.040 33 V CA -0.493 61.793 62.300 -0.022 0.000 0.913 33 V CB 1.997 33.802 31.823 -0.030 0.000 0.992 33 V HN 0.610 nan 8.190 nan 0.000 0.449 34 V N 2.595 122.474 119.914 -0.059 0.000 2.686 34 V HA 0.922 5.042 4.120 -0.000 0.000 0.306 34 V C 0.280 176.307 176.094 -0.111 0.000 1.065 34 V CA -0.240 62.021 62.300 -0.065 0.000 0.894 34 V CB 1.829 33.594 31.823 -0.097 0.000 1.004 34 V HN 1.047 nan 8.190 nan 0.000 0.424 35 G N 1.525 110.322 108.800 -0.006 0.000 2.619 35 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 35 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 35 G C 0.053 175.114 174.900 0.268 0.000 1.334 35 G CA 0.076 45.202 45.100 0.044 0.000 0.934 35 G HN 0.659 nan 8.290 nan 0.000 0.476 36 D N -0.753 119.869 120.400 0.370 0.000 2.216 36 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 36 D C 0.644 177.029 176.300 0.140 0.000 0.960 36 D CA 0.067 54.293 54.000 0.376 0.000 0.861 36 D CB 0.404 41.423 40.800 0.365 0.000 0.985 36 D HN 0.514 nan 8.370 nan 0.000 0.493 37 R N -0.294 120.269 120.500 0.106 0.000 2.962 37 R HA -0.085 4.255 4.340 -0.000 0.000 0.268 37 R C -0.237 176.087 176.300 0.041 0.000 1.065 37 R CA 0.199 56.333 56.100 0.056 0.000 0.688 37 R CB -1.534 28.791 30.300 0.041 0.000 1.363 37 R HN 0.224 nan 8.270 nan 0.000 0.375 38 Q N -1.666 118.161 119.800 0.045 0.000 1.580 38 Q HA 0.106 4.446 4.340 -0.000 0.000 0.161 38 Q C 0.711 176.730 176.000 0.031 0.000 0.694 38 Q CA 1.069 56.891 55.803 0.032 0.000 0.719 38 Q CB 1.656 30.412 28.738 0.030 0.000 1.184 38 Q HN 0.667 nan 8.270 nan 0.000 0.367 39 G N 1.217 110.040 108.800 0.039 0.000 2.332 39 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 39 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 39 G C -0.340 174.578 174.900 0.030 0.000 1.041 39 G CA -0.625 44.491 45.100 0.026 0.000 0.836 39 G HN -0.048 nan 8.290 nan 0.000 0.530 40 R N -0.066 120.463 120.500 0.050 0.000 2.510 40 R HA 0.634 4.974 4.340 -0.000 0.000 0.294 40 R C -0.552 175.738 176.300 -0.018 0.000 1.056 40 R CA -0.545 55.577 56.100 0.037 0.000 0.918 40 R CB 2.656 33.026 30.300 0.117 0.000 1.187 40 R HN 0.649 nan 8.270 nan 0.000 0.437 41 V N -1.388 118.471 119.914 -0.092 0.000 3.159 41 V HA 0.997 5.117 4.120 -0.000 0.000 0.308 41 V C -0.356 175.624 176.094 -0.190 0.000 1.190 41 V CA -0.972 61.236 62.300 -0.153 0.000 1.037 41 V CB 2.307 34.077 31.823 -0.089 0.000 1.060 41 V HN 0.762 nan 8.190 nan 0.000 0.437 42 G N 1.242 109.911 108.800 -0.218 0.000 2.662 42 G HA2 0.669 4.629 3.960 -0.000 0.000 0.302 42 G HA3 0.669 4.629 3.960 -0.000 0.000 0.302 42 G C -1.988 172.828 174.900 -0.139 0.000 1.389 42 G CA -0.740 44.249 45.100 -0.185 0.000 0.998 42 G HN 1.233 nan 8.290 nan 0.000 0.502 43 L N 2.035 123.177 121.223 -0.134 0.000 2.325 43 L HA 0.907 5.247 4.340 -0.000 0.000 0.281 43 L C 0.165 176.973 176.870 -0.104 0.000 1.004 43 L CA -0.753 54.011 54.840 -0.127 0.000 0.823 43 L CB 1.497 43.441 42.059 -0.191 0.000 1.236 43 L HN 0.738 nan 8.230 nan 0.000 0.415 44 G N 3.560 112.352 108.800 -0.014 0.000 2.563 44 G HA2 0.560 4.520 3.960 -0.000 0.000 0.302 44 G HA3 0.560 4.520 3.960 -0.000 0.000 0.302 44 G C -2.053 172.950 174.900 0.172 0.000 1.301 44 G CA -0.409 44.734 45.100 0.071 0.000 0.965 44 G HN 0.429 nan 8.290 nan 0.000 0.480 45 F N 1.927 121.856 119.950 -0.035 0.000 2.460 45 F HA 0.730 5.257 4.527 -0.000 0.000 0.341 45 F C 0.217 175.941 175.800 -0.128 0.000 1.130 45 F CA -1.735 56.252 58.000 -0.022 0.000 0.962 45 F CB 1.706 40.744 39.000 0.064 0.000 1.171 45 F HN 0.601 nan 8.300 nan 0.000 0.436 46 G N 4.850 113.528 108.800 -0.204 0.000 2.372 46 G HA2 0.575 4.535 3.960 -0.000 0.000 0.323 46 G HA3 0.575 4.535 3.960 -0.000 0.000 0.323 46 G C -1.512 173.140 174.900 -0.414 0.000 1.152 46 G CA -0.768 44.139 45.100 -0.321 0.000 0.906 46 G HN 0.479 nan 8.290 nan 0.000 0.460 47 K N 0.589 120.748 120.400 -0.401 0.000 2.413 47 K HA 0.787 5.107 4.320 -0.000 0.000 0.257 47 K C -0.321 176.217 176.600 -0.103 0.000 0.946 47 K CA -0.301 55.822 56.287 -0.273 0.000 0.823 47 K CB 2.225 34.514 32.500 -0.352 0.000 1.109 47 K HN 0.824 nan 8.250 nan 0.000 0.427 48 A N 2.997 125.815 122.820 -0.004 0.000 2.599 48 A HA 0.492 4.812 4.320 -0.000 0.000 0.294 48 A C -2.508 175.154 177.584 0.131 0.000 1.055 48 A CA -1.280 50.783 52.037 0.044 0.000 0.683 48 A CB 0.854 19.881 19.000 0.044 0.000 1.278 48 A HN 0.416 nan 8.150 nan 0.000 0.412 49 P HA -0.070 nan 4.420 nan 0.000 0.229 49 P C 0.129 177.611 177.300 0.304 0.000 1.147 49 P CA 1.785 64.987 63.100 0.169 0.000 0.766 49 P CB 0.310 32.068 31.700 0.098 0.000 0.775 50 E N -2.714 117.648 120.200 0.271 0.000 2.456 50 E HA 0.242 4.592 4.350 -0.000 0.000 0.276 50 E C 0.677 177.269 176.600 -0.012 0.000 0.981 50 E CA -0.670 55.816 56.400 0.144 0.000 0.814 50 E CB 0.650 30.384 29.700 0.057 0.000 1.382 50 E HN -0.365 nan 8.360 nan 0.000 0.459 51 V N 1.466 121.233 119.914 -0.245 0.000 2.249 51 V HA 0.018 4.138 4.120 -0.000 0.000 0.239 51 V C -1.349 174.690 176.094 -0.092 0.000 1.038 51 V CA 1.571 63.712 62.300 -0.265 0.000 1.005 51 V CB -1.504 30.114 31.823 -0.342 0.000 0.646 51 V HN 0.589 nan 8.190 nan 0.000 0.455 52 P HA -0.203 nan 4.420 nan 0.000 0.214 52 P C 1.973 179.279 177.300 0.010 0.000 1.172 52 P CA 1.772 64.859 63.100 -0.021 0.000 0.925 52 P CB -0.180 31.510 31.700 -0.017 0.000 0.793 53 L N -1.041 120.192 121.223 0.018 0.000 1.987 53 L HA -0.339 4.001 4.340 -0.000 0.000 0.230 53 L C 2.539 179.439 176.870 0.050 0.000 1.089 53 L CA 2.221 57.085 54.840 0.039 0.000 0.802 53 L CB -1.784 40.301 42.059 0.044 0.000 0.905 53 L HN -0.007 nan 8.230 nan 0.000 0.441 54 A N -0.174 122.675 122.820 0.049 0.000 1.896 54 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 54 A C 2.299 179.917 177.584 0.057 0.000 1.206 54 A CA 2.724 54.791 52.037 0.049 0.000 0.647 54 A CB -1.187 17.857 19.000 0.073 0.000 0.828 54 A HN 0.282 nan 8.150 nan 0.000 0.455 55 V N 0.111 120.055 119.914 0.051 0.000 2.261 55 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 55 V C 2.735 178.881 176.094 0.086 0.000 1.047 55 V CA 2.252 64.590 62.300 0.062 0.000 1.015 55 V CB -0.982 30.864 31.823 0.039 0.000 0.642 55 V HN 0.727 nan 8.190 nan 0.000 0.446 56 Q N 0.890 120.739 119.800 0.081 0.000 1.998 56 Q HA -0.304 4.036 4.340 -0.000 0.000 0.209 56 Q C 2.336 178.433 176.000 0.162 0.000 1.002 56 Q CA 2.380 58.248 55.803 0.108 0.000 0.858 56 Q CB -0.347 28.447 28.738 0.092 0.000 0.932 56 Q HN 0.631 nan 8.270 nan 0.000 0.416 57 K N -0.149 120.341 120.400 0.150 0.000 2.074 57 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 57 K C 2.161 178.947 176.600 0.310 0.000 1.048 57 K CA 1.234 57.653 56.287 0.220 0.000 0.926 57 K CB -0.281 32.336 32.500 0.195 0.000 0.713 57 K HN 0.320 nan 8.250 nan 0.000 0.444 58 A N 1.416 124.349 122.820 0.188 0.000 1.873 58 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 58 A C 2.413 180.118 177.584 0.200 0.000 1.193 58 A CA 2.201 54.341 52.037 0.172 0.000 0.629 58 A CB -1.366 17.711 19.000 0.128 0.000 0.826 58 A HN 0.449 nan 8.150 nan 0.000 0.447 59 G N -1.870 107.031 108.800 0.169 0.000 2.552 59 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 59 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 59 G C 1.569 176.581 174.900 0.186 0.000 1.240 59 G CA 1.179 46.364 45.100 0.142 0.000 0.796 59 G HN 0.608 nan 8.290 nan 0.000 0.568 60 Y N -0.253 120.080 120.300 0.054 0.000 2.132 60 Y HA -0.334 4.216 4.550 -0.000 0.000 0.280 60 Y C 2.705 178.587 175.900 -0.030 0.000 1.193 60 Y CA 2.007 60.106 58.100 -0.001 0.000 1.157 60 Y CB -0.145 38.299 38.460 -0.028 0.000 0.966 60 Y HN 0.269 nan 8.280 nan 0.000 0.511 61 Y N -0.662 119.792 120.300 0.258 0.000 2.109 61 Y HA -0.225 4.325 4.550 -0.000 0.000 0.285 61 Y C 2.561 178.509 175.900 0.081 0.000 1.131 61 Y CA 1.407 59.589 58.100 0.137 0.000 1.121 61 Y CB -1.068 37.424 38.460 0.053 0.000 0.987 61 Y HN 0.229 nan 8.280 nan 0.000 0.495 62 A N 0.519 123.477 122.820 0.229 0.000 1.842 62 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 62 A C 2.240 179.831 177.584 0.012 0.000 1.206 62 A CA 2.425 54.514 52.037 0.086 0.000 0.630 62 A CB -1.001 18.026 19.000 0.045 0.000 0.839 62 A HN 0.465 nan 8.150 nan 0.000 0.447 63 R N -1.237 119.256 120.500 -0.012 0.000 2.189 63 R HA -0.291 4.049 4.340 -0.000 0.000 0.252 63 R C 2.471 178.733 176.300 -0.063 0.000 1.134 63 R CA 2.211 58.260 56.100 -0.084 0.000 0.954 63 R CB -0.486 29.784 30.300 -0.050 0.000 0.890 63 R HN 0.591 nan 8.270 nan 0.000 0.443 64 R N 0.719 121.218 120.500 -0.002 0.000 2.140 64 R HA -0.163 4.177 4.340 -0.000 0.000 0.250 64 R C 0.270 176.566 176.300 -0.007 0.000 1.150 64 R CA 1.789 57.893 56.100 0.007 0.000 0.966 64 R CB -0.180 30.149 30.300 0.049 0.000 0.869 64 R HN 0.122 nan 8.270 nan 0.000 0.445 65 N N -0.641 118.054 118.700 -0.008 0.000 2.321 65 N HA 0.365 5.105 4.740 -0.000 0.000 0.299 65 N C -1.169 174.291 175.510 -0.083 0.000 1.048 65 N CA -0.412 52.619 53.050 -0.030 0.000 0.836 65 N CB 1.048 39.530 38.487 -0.008 0.000 1.269 65 N HN -0.012 nan 8.380 nan 0.000 0.486 66 M N 1.252 120.798 119.600 -0.091 0.000 3.079 66 M HA 0.513 4.993 4.480 -0.000 0.000 0.277 66 M C -1.582 174.664 176.300 -0.090 0.000 1.317 66 M CA -1.117 54.108 55.300 -0.125 0.000 0.793 66 M CB 1.985 34.476 32.600 -0.182 0.000 1.690 66 M HN 0.250 nan 8.290 nan 0.000 0.451 67 V N 1.091 120.951 119.914 -0.090 0.000 2.932 67 V HA 0.387 4.506 4.120 -0.000 0.000 0.307 67 V C -1.473 174.596 176.094 -0.041 0.000 1.147 67 V CA -0.512 61.752 62.300 -0.060 0.000 0.951 67 V CB 2.467 34.251 31.823 -0.066 0.000 1.031 67 V HN 0.892 nan 8.190 nan 0.000 0.426 68 E N 4.539 124.725 120.200 -0.022 0.000 2.418 68 E HA 0.448 4.798 4.350 -0.000 0.000 0.261 68 E C -0.914 175.679 176.600 -0.012 0.000 1.070 68 E CA -0.384 56.011 56.400 -0.007 0.000 0.931 68 E CB 1.229 30.929 29.700 0.000 0.000 0.954 68 E HN 0.413 nan 8.360 nan 0.000 0.439 69 V N 3.280 123.192 119.914 -0.003 0.000 2.465 69 V HA 0.213 4.333 4.120 -0.000 0.000 0.263 69 V C -2.190 173.903 176.094 -0.001 0.000 0.981 69 V CA -1.450 60.845 62.300 -0.008 0.000 0.838 69 V CB 1.074 32.892 31.823 -0.008 0.000 1.068 69 V HN 0.758 nan 8.190 nan 0.000 0.458 70 P HA 0.002 nan 4.420 nan 0.000 0.254 70 P C -0.200 177.103 177.300 0.005 0.000 1.467 70 P CA 0.373 63.479 63.100 0.010 0.000 1.281 70 P CB 0.473 32.184 31.700 0.020 0.000 1.754 71 L N 3.539 124.766 121.223 0.005 0.000 2.282 71 L HA 0.166 4.506 4.340 -0.000 0.000 0.287 71 L C 0.231 177.106 176.870 0.008 0.000 1.075 71 L CA -0.445 54.397 54.840 0.003 0.000 0.839 71 L CB 0.568 42.629 42.059 0.003 0.000 1.219 71 L HN 0.181 nan 8.230 nan 0.000 0.434 72 Q N 4.460 124.266 119.800 0.010 0.000 2.322 72 Q HA 0.314 4.654 4.340 -0.000 0.000 0.256 72 Q C 0.486 176.492 176.000 0.010 0.000 0.960 72 Q CA -0.087 55.724 55.803 0.013 0.000 0.934 72 Q CB 1.236 29.986 28.738 0.019 0.000 1.200 72 Q HN 0.710 nan 8.270 nan 0.000 0.435 73 N N 1.990 120.695 118.700 0.009 0.000 3.921 73 N HA -0.316 4.424 4.740 -0.000 0.000 0.223 73 N C 0.543 176.056 175.510 0.005 0.000 0.286 73 N CA 1.277 54.331 53.050 0.007 0.000 2.641 73 N CB -1.398 37.093 38.487 0.008 0.000 1.423 73 N HN 0.721 nan 8.380 nan 0.000 0.343 74 G N -0.551 108.252 108.800 0.004 0.000 3.584 74 G HA2 0.292 4.252 3.960 -0.000 0.000 0.201 74 G HA3 0.292 4.252 3.960 -0.000 0.000 0.201 74 G C -0.343 174.557 174.900 -0.001 0.000 1.176 74 G CA 0.940 46.041 45.100 0.002 0.000 0.902 74 G HN 0.584 nan 8.290 nan 0.000 0.678 75 T N 0.573 115.127 114.554 -0.001 0.000 2.903 75 T HA 0.563 4.913 4.350 -0.000 0.000 0.299 75 T C 0.097 174.792 174.700 -0.008 0.000 1.093 75 T CA -0.482 61.615 62.100 -0.006 0.000 1.002 75 T CB 1.380 70.246 68.868 -0.004 0.000 1.127 75 T HN 0.098 nan 8.240 nan 0.000 0.488 76 I N 4.636 125.193 120.570 -0.023 0.000 3.392 76 I HA 0.003 4.173 4.170 -0.000 0.000 0.286 76 I C -0.838 175.268 176.117 -0.019 0.000 1.286 76 I CA -0.874 60.400 61.300 -0.043 0.000 1.359 76 I CB 0.920 38.869 38.000 -0.085 0.000 1.335 76 I HN 0.641 nan 8.210 nan 0.000 0.602 77 P HA -0.071 nan 4.420 nan 0.000 0.214 77 P C -0.066 177.334 177.300 0.167 0.000 1.167 77 P CA 1.568 64.730 63.100 0.104 0.000 0.882 77 P CB 0.214 32.043 31.700 0.216 0.000 0.777 78 H N -1.395 117.676 119.070 0.003 0.000 3.690 78 H HA 0.578 5.134 4.556 -0.000 0.000 0.330 78 H C -0.359 174.971 175.328 0.003 0.000 1.693 78 H CA -0.686 55.364 56.048 0.003 0.000 1.349 78 H CB -0.243 29.522 29.762 0.004 0.000 1.539 78 H HN -0.142 nan 8.280 nan 0.000 0.757 79 E N 0.439 120.708 120.200 0.115 0.000 2.250 79 E HA 0.608 4.958 4.350 -0.000 0.000 0.265 79 E C -0.225 176.383 176.600 0.013 0.000 1.033 79 E CA -0.781 55.638 56.400 0.032 0.000 0.888 79 E CB 1.710 31.445 29.700 0.057 0.000 1.151 79 E HN 0.570 nan 8.360 nan 0.000 0.412 80 I N -2.613 117.954 120.570 -0.005 0.000 2.649 80 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 80 I C -1.042 175.082 176.117 0.012 0.000 1.222 80 I CA -0.802 60.498 61.300 0.000 0.000 1.046 80 I CB 2.159 40.133 38.000 -0.044 0.000 1.272 80 I HN 0.324 nan 8.210 nan 0.000 0.425 81 E N 5.062 125.278 120.200 0.027 0.000 2.561 81 E HA 0.347 4.697 4.350 -0.000 0.000 0.225 81 E C -0.979 175.642 176.600 0.035 0.000 1.035 81 E CA -0.533 55.885 56.400 0.029 0.000 0.904 81 E CB 1.883 31.602 29.700 0.031 0.000 1.291 81 E HN 0.416 nan 8.360 nan 0.000 0.444 82 V N 2.719 122.653 119.914 0.033 0.000 2.372 82 V HA 0.065 4.185 4.120 -0.000 0.000 0.261 82 V C 0.306 176.445 176.094 0.075 0.000 1.055 82 V CA -0.182 62.148 62.300 0.049 0.000 0.930 82 V CB 0.753 32.594 31.823 0.031 0.000 1.031 82 V HN 0.535 nan 8.190 nan 0.000 0.479 83 E N 4.592 124.846 120.200 0.089 0.000 2.081 83 E HA 0.243 4.593 4.350 -0.000 0.000 0.276 83 E C -0.900 175.805 176.600 0.175 0.000 0.950 83 E CA -0.643 55.819 56.400 0.103 0.000 0.776 83 E CB 0.695 30.431 29.700 0.059 0.000 1.094 83 E HN 0.542 nan 8.360 nan 0.000 0.402 84 F N 5.948 125.902 119.950 0.006 0.000 2.753 84 F HA 0.337 4.864 4.527 -0.000 0.000 0.314 84 F C 0.957 176.751 175.800 -0.011 0.000 1.215 84 F CA 0.064 58.068 58.000 0.006 0.000 1.243 84 F CB -0.148 38.861 39.000 0.014 0.000 1.400 84 F HN 0.828 nan 8.300 nan 0.000 0.548 85 G N 2.009 110.757 108.800 -0.086 0.000 3.773 85 G HA2 -0.505 3.454 3.960 -0.000 0.000 0.355 85 G HA3 -0.505 3.454 3.960 -0.000 0.000 0.355 85 G C 1.570 176.414 174.900 -0.092 0.000 1.323 85 G CA 1.054 46.071 45.100 -0.139 0.000 1.103 85 G HN 0.937 nan 8.290 nan 0.000 0.716 86 A N 0.134 122.872 122.820 -0.136 0.000 1.844 86 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 86 A C 1.972 179.553 177.584 -0.006 0.000 1.217 86 A CA 2.751 54.746 52.037 -0.069 0.000 0.644 86 A CB -1.057 17.896 19.000 -0.078 0.000 0.850 86 A HN 1.443 nan 8.150 nan 0.000 0.456 87 S N -0.898 114.831 115.700 0.047 0.000 2.669 87 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 87 S C -0.051 174.601 174.600 0.086 0.000 1.225 87 S CA -0.490 57.749 58.200 0.065 0.000 0.991 87 S CB 1.137 64.384 63.200 0.079 0.000 0.987 87 S HN 0.589 nan 8.310 nan 0.000 0.552 88 K N 0.787 121.224 120.400 0.061 0.000 2.469 88 K HA 0.688 5.008 4.320 -0.000 0.000 0.254 88 K C -1.724 174.901 176.600 0.041 0.000 0.939 88 K CA -0.621 55.700 56.287 0.057 0.000 0.812 88 K CB 1.534 34.057 32.500 0.038 0.000 1.301 88 K HN 0.672 nan 8.250 nan 0.000 0.433 89 I N 3.471 124.063 120.570 0.036 0.000 2.865 89 I HA 0.522 4.691 4.170 -0.000 0.000 0.302 89 I C -1.443 174.682 176.117 0.013 0.000 1.140 89 I CA -1.008 60.303 61.300 0.019 0.000 1.021 89 I CB 2.201 40.207 38.000 0.010 0.000 1.233 89 I HN 0.519 nan 8.210 nan 0.000 0.427 90 V N 4.297 124.214 119.914 0.005 0.000 2.876 90 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 90 V C -1.210 174.879 176.094 -0.007 0.000 1.085 90 V CA -0.723 61.578 62.300 0.002 0.000 0.945 90 V CB 1.744 33.571 31.823 0.006 0.000 1.017 90 V HN 0.536 nan 8.190 nan 0.000 0.428 91 L N 3.020 124.235 121.223 -0.014 0.000 2.476 91 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 91 L C -0.278 176.579 176.870 -0.022 0.000 0.965 91 L CA -0.316 54.510 54.840 -0.023 0.000 0.845 91 L CB 2.160 44.195 42.059 -0.041 0.000 1.259 91 L HN 0.667 nan 8.230 nan 0.000 0.403 92 K N 4.324 124.716 120.400 -0.014 0.000 2.323 92 K HA 0.498 4.818 4.320 -0.000 0.000 0.259 92 K C -2.571 174.024 176.600 -0.008 0.000 0.947 92 K CA -1.747 54.537 56.287 -0.006 0.000 0.819 92 K CB 2.241 34.742 32.500 0.002 0.000 1.109 92 K HN 0.246 nan 8.250 nan 0.000 0.429 93 P HA -0.046 nan 4.420 nan 0.000 0.263 93 P C -0.613 176.688 177.300 0.002 0.000 1.195 93 P CA 0.211 63.309 63.100 -0.003 0.000 0.762 93 P CB 1.115 32.819 31.700 0.007 0.000 0.799 94 A N 4.182 127.001 122.820 -0.000 0.000 3.054 94 A HA 0.694 5.014 4.320 -0.000 0.000 0.207 94 A C 0.169 177.755 177.584 0.004 0.000 1.942 94 A CA 0.035 52.073 52.037 0.001 0.000 0.878 94 A CB -0.235 18.765 19.000 -0.000 0.000 1.860 94 A HN 0.570 nan 8.150 nan 0.000 0.706 95 A N -0.245 122.577 122.820 0.003 0.000 2.522 95 A HA 0.640 4.960 4.320 -0.000 0.000 0.285 95 A C -2.812 174.774 177.584 0.003 0.000 1.198 95 A CA -1.462 50.578 52.037 0.004 0.000 0.742 95 A CB 0.161 19.164 19.000 0.005 0.000 1.176 95 A HN 0.411 nan 8.150 nan 0.000 0.444 96 P HA 0.027 nan 4.420 nan 0.000 0.255 96 P C 1.090 178.392 177.300 0.002 0.000 1.123 96 P CA 2.759 65.861 63.100 0.003 0.000 0.766 96 P CB 0.198 31.900 31.700 0.003 0.000 0.705 97 G N 1.536 110.337 108.800 0.002 0.000 2.143 97 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.175 97 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.175 97 G C 0.755 175.656 174.900 0.002 0.000 1.004 97 G CA 0.233 45.334 45.100 0.002 0.000 0.671 97 G HN 0.475 nan 8.290 nan 0.000 0.512 98 T N -0.521 114.034 114.554 0.001 0.000 3.082 98 T HA 0.572 4.922 4.350 -0.000 0.000 0.235 98 T C 1.429 176.130 174.700 0.001 0.000 0.991 98 T CA 1.932 64.032 62.100 0.001 0.000 1.220 98 T CB 0.246 69.115 68.868 0.001 0.000 0.909 98 T HN 2.112 nan 8.240 nan 0.000 0.424 99 G N 0.371 109.172 108.800 0.000 0.000 2.462 99 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.685 99 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.685 99 G C -1.099 173.800 174.900 -0.001 0.000 1.295 99 G CA -0.735 44.365 45.100 -0.000 0.000 0.941 99 G HN 0.343 nan 8.290 nan 0.000 0.554 100 V N 1.898 121.811 119.914 -0.001 0.000 2.353 100 V HA 0.442 4.562 4.120 -0.000 0.000 0.264 100 V C 0.940 177.032 176.094 -0.002 0.000 1.049 100 V CA -0.377 61.922 62.300 -0.003 0.000 0.896 100 V CB 0.859 32.680 31.823 -0.003 0.000 1.025 100 V HN 0.906 nan 8.190 nan 0.000 0.475 101 I N 3.185 123.753 120.570 -0.003 0.000 2.412 101 I HA 0.903 5.073 4.170 -0.000 0.000 0.279 101 I C -0.084 176.031 176.117 -0.003 0.000 1.063 101 I CA -0.105 61.194 61.300 -0.002 0.000 1.193 101 I CB 0.447 38.446 38.000 -0.001 0.000 1.370 101 I HN 0.539 nan 8.210 nan 0.000 0.479 102 A N 3.840 126.658 122.820 -0.003 0.000 2.524 102 A HA 0.875 5.195 4.320 -0.000 0.000 0.303 102 A C -0.204 177.378 177.584 -0.002 0.000 1.195 102 A CA -0.251 51.784 52.037 -0.004 0.000 0.651 102 A CB 0.656 19.652 19.000 -0.007 0.000 1.323 102 A HN 0.744 nan 8.150 nan 0.000 0.479 103 G N -1.489 107.309 108.800 -0.003 0.000 2.537 103 G HA2 0.581 4.541 3.960 -0.000 0.000 0.273 103 G HA3 0.581 4.541 3.960 -0.000 0.000 0.273 103 G C 1.098 175.997 174.900 -0.002 0.000 1.189 103 G CA 0.445 45.544 45.100 -0.002 0.000 0.881 103 G HN 1.865 nan 8.290 nan 0.000 0.535 104 A N 0.265 123.085 122.820 -0.001 0.000 2.104 104 A HA -0.083 4.237 4.320 -0.000 0.000 0.223 104 A C 2.286 179.869 177.584 -0.002 0.000 1.164 104 A CA 2.194 54.231 52.037 0.000 0.000 0.659 104 A CB -0.398 18.604 19.000 0.003 0.000 0.808 104 A HN 0.527 nan 8.150 nan 0.000 0.465 105 V N 0.638 120.549 119.914 -0.005 0.000 2.278 105 V HA -0.074 4.045 4.120 -0.000 0.000 0.238 105 V C 0.009 176.095 176.094 -0.013 0.000 1.039 105 V CA 1.576 63.871 62.300 -0.009 0.000 1.017 105 V CB -1.607 30.210 31.823 -0.010 0.000 0.657 105 V HN 0.405 nan 8.190 nan 0.000 0.462 106 P HA -0.227 nan 4.420 nan 0.000 0.218 106 P C 1.581 178.871 177.300 -0.016 0.000 1.148 106 P CA 1.691 64.781 63.100 -0.018 0.000 0.822 106 P CB 0.020 31.711 31.700 -0.014 0.000 0.784 107 R N 0.684 121.177 120.500 -0.011 0.000 2.070 107 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 107 R C 2.483 178.778 176.300 -0.008 0.000 1.138 107 R CA 1.898 57.993 56.100 -0.008 0.000 0.936 107 R CB -1.219 29.079 30.300 -0.004 0.000 0.839 107 R HN 0.020 nan 8.270 nan 0.000 0.429 108 A N 0.648 123.464 122.820 -0.007 0.000 2.054 108 A HA -0.199 4.121 4.320 -0.000 0.000 0.223 108 A C 2.054 179.630 177.584 -0.013 0.000 1.169 108 A CA 1.710 53.743 52.037 -0.006 0.000 0.655 108 A CB -0.566 18.431 19.000 -0.004 0.000 0.812 108 A HN 0.469 nan 8.150 nan 0.000 0.462 109 I N -1.191 119.367 120.570 -0.021 0.000 2.641 109 I HA -0.098 4.072 4.170 -0.000 0.000 0.232 109 I C 2.336 178.437 176.117 -0.026 0.000 1.060 109 I CA 0.551 61.833 61.300 -0.031 0.000 1.417 109 I CB -0.425 37.549 38.000 -0.043 0.000 1.227 109 I HN 0.251 nan 8.210 nan 0.000 0.434 110 L N 0.731 121.939 121.223 -0.025 0.000 1.997 110 L HA -0.319 4.021 4.340 -0.000 0.000 0.216 110 L C 2.584 179.447 176.870 -0.012 0.000 1.074 110 L CA 1.904 56.731 54.840 -0.021 0.000 0.763 110 L CB -0.924 41.122 42.059 -0.021 0.000 0.890 110 L HN 0.434 nan 8.230 nan 0.000 0.434 111 E N 0.586 120.782 120.200 -0.008 0.000 2.086 111 E HA -0.281 4.069 4.350 -0.000 0.000 0.205 111 E C 2.309 178.912 176.600 0.005 0.000 1.027 111 E CA 1.834 58.233 56.400 -0.001 0.000 0.830 111 E CB -0.132 29.568 29.700 0.001 0.000 0.751 111 E HN 0.455 nan 8.360 nan 0.000 0.456 112 L N 0.234 121.460 121.223 0.005 0.000 1.976 112 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 112 L C 2.808 179.689 176.870 0.019 0.000 1.071 112 L CA 1.116 55.966 54.840 0.016 0.000 0.746 112 L CB -0.786 41.281 42.059 0.013 0.000 0.890 112 L HN 0.257 nan 8.230 nan 0.000 0.432 113 A N -0.423 122.399 122.820 0.004 0.000 2.117 113 A HA -0.207 4.113 4.320 -0.000 0.000 0.224 113 A C 1.906 179.498 177.584 0.013 0.000 1.167 113 A CA 2.070 54.109 52.037 0.003 0.000 0.664 113 A CB -0.820 18.172 19.000 -0.014 0.000 0.811 113 A HN 0.751 nan 8.150 nan 0.000 0.470 114 G N -3.547 105.260 108.800 0.011 0.000 2.255 114 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.196 114 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.196 114 G C 0.177 175.080 174.900 0.004 0.000 0.998 114 G CA -0.110 44.997 45.100 0.012 0.000 0.656 114 G HN 0.967 nan 8.290 nan 0.000 0.490 115 V N 2.002 121.915 119.914 -0.001 0.000 2.644 115 V HA 0.305 4.425 4.120 -0.000 0.000 0.305 115 V C 1.556 177.649 176.094 -0.002 0.000 1.053 115 V CA 1.610 63.907 62.300 -0.006 0.000 1.186 115 V CB 0.940 32.756 31.823 -0.012 0.000 0.895 115 V HN 0.434 nan 8.190 nan 0.000 0.490 116 T N 2.091 116.643 114.554 -0.002 0.000 3.205 116 T HA 0.120 4.470 4.350 -0.000 0.000 0.238 116 T C 0.170 174.869 174.700 -0.001 0.000 0.974 116 T CA 0.154 62.254 62.100 -0.000 0.000 1.246 116 T CB 0.298 69.166 68.868 0.001 0.000 1.007 116 T HN 0.756 nan 8.240 nan 0.000 0.414 117 D N 1.129 121.528 120.400 -0.002 0.000 2.425 117 D HA 0.617 5.257 4.640 -0.000 0.000 0.240 117 D C -1.205 175.093 176.300 -0.004 0.000 1.080 117 D CA -0.248 53.751 54.000 -0.002 0.000 0.836 117 D CB 2.413 43.213 40.800 -0.000 0.000 1.125 117 D HN 0.152 nan 8.370 nan 0.000 0.525 118 I N 1.478 122.045 120.570 -0.005 0.000 2.722 118 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 118 I C -1.836 174.276 176.117 -0.007 0.000 1.267 118 I CA -0.526 60.769 61.300 -0.008 0.000 1.036 118 I CB 2.064 40.056 38.000 -0.013 0.000 1.281 118 I HN 0.257 nan 8.210 nan 0.000 0.423 119 L N 6.748 127.967 121.223 -0.006 0.000 2.292 119 L HA 0.704 5.044 4.340 -0.000 0.000 0.284 119 L C -0.021 176.845 176.870 -0.007 0.000 1.065 119 L CA -0.199 54.638 54.840 -0.004 0.000 0.806 119 L CB 1.302 43.360 42.059 -0.001 0.000 1.175 119 L HN 0.800 nan 8.230 nan 0.000 0.431 120 T N -0.026 114.525 114.554 -0.005 0.000 2.778 120 T HA 0.811 5.161 4.350 -0.000 0.000 0.293 120 T C -0.952 173.746 174.700 -0.003 0.000 1.144 120 T CA -0.970 61.126 62.100 -0.006 0.000 1.010 120 T CB 2.667 71.530 68.868 -0.009 0.000 1.325 120 T HN 0.359 nan 8.240 nan 0.000 0.515 121 K N -0.280 120.119 120.400 -0.002 0.000 2.653 121 K HA 0.423 4.743 4.320 -0.000 0.000 0.274 121 K C -1.943 174.660 176.600 0.004 0.000 0.974 121 K CA -0.252 56.036 56.287 0.002 0.000 0.868 121 K CB 1.666 34.167 32.500 0.003 0.000 1.408 121 K HN 0.851 nan 8.250 nan 0.000 0.397 122 E N 2.643 122.846 120.200 0.005 0.000 2.222 122 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 122 E C -0.674 175.932 176.600 0.010 0.000 0.963 122 E CA -0.997 55.408 56.400 0.009 0.000 0.837 122 E CB 1.654 31.358 29.700 0.007 0.000 1.183 122 E HN 0.386 nan 8.360 nan 0.000 0.403 123 L N 0.641 121.873 121.223 0.014 0.000 2.472 123 L HA 0.477 4.817 4.340 -0.000 0.000 0.260 123 L C 0.768 177.645 176.870 0.012 0.000 0.963 123 L CA -0.572 54.276 54.840 0.012 0.000 0.829 123 L CB 1.901 43.968 42.059 0.013 0.000 1.348 123 L HN 0.868 nan 8.230 nan 0.000 0.408 124 G N 1.658 110.462 108.800 0.007 0.000 3.729 124 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.327 124 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.327 124 G C 0.373 175.275 174.900 0.003 0.000 1.293 124 G CA 0.626 45.728 45.100 0.004 0.000 1.011 124 G HN 0.755 nan 8.290 nan 0.000 0.673 125 S N 0.448 116.151 115.700 0.005 0.000 2.632 125 S HA 0.692 5.162 4.470 -0.000 0.000 0.267 125 S C 1.048 175.653 174.600 0.008 0.000 1.276 125 S CA 0.361 58.563 58.200 0.003 0.000 0.998 125 S CB 1.074 64.276 63.200 0.002 0.000 0.953 125 S HN 0.590 nan 8.310 nan 0.000 0.547 126 R N 1.390 121.892 120.500 0.003 0.000 2.526 126 R HA 0.210 4.550 4.340 -0.000 0.000 0.346 126 R C -0.305 175.993 176.300 -0.004 0.000 0.926 126 R CA -0.369 55.733 56.100 0.003 0.000 1.147 126 R CB -0.965 29.335 30.300 0.001 0.000 1.629 126 R HN 0.630 nan 8.270 nan 0.000 0.516 127 N N 3.943 122.638 118.700 -0.008 0.000 2.202 127 N HA -0.090 4.650 4.740 -0.000 0.000 0.283 127 N C -1.725 173.766 175.510 -0.031 0.000 1.391 127 N CA -0.363 52.674 53.050 -0.022 0.000 0.910 127 N CB 0.800 39.269 38.487 -0.030 0.000 1.267 127 N HN -0.051 nan 8.380 nan 0.000 0.493 128 P HA -0.309 nan 4.420 nan 0.000 0.224 128 P C 1.453 178.717 177.300 -0.061 0.000 1.130 128 P CA 1.733 64.810 63.100 -0.039 0.000 0.976 128 P CB 0.122 31.799 31.700 -0.039 0.000 0.781 129 I N -1.582 118.917 120.570 -0.118 0.000 2.238 129 I HA -0.350 3.820 4.170 -0.000 0.000 0.195 129 I C 2.232 178.302 176.117 -0.078 0.000 0.987 129 I CA 1.702 62.895 61.300 -0.179 0.000 1.325 129 I CB -1.222 36.577 38.000 -0.335 0.000 1.059 129 I HN -0.003 nan 8.210 nan 0.000 0.391 130 N N 0.919 119.557 118.700 -0.103 0.000 2.144 130 N HA -0.280 4.460 4.740 -0.000 0.000 0.165 130 N C 1.631 177.178 175.510 0.061 0.000 0.756 130 N CA 2.484 55.553 53.050 0.031 0.000 0.879 130 N CB -0.773 37.795 38.487 0.136 0.000 0.975 130 N HN 0.358 nan 8.380 nan 0.000 1.054 131 I N 0.992 121.591 120.570 0.047 0.000 2.141 131 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 131 I C 2.459 178.576 176.117 0.000 0.000 1.035 131 I CA 1.704 63.021 61.300 0.028 0.000 1.302 131 I CB -2.097 35.909 38.000 0.010 0.000 1.006 131 I HN 0.161 nan 8.210 nan 0.000 0.413 132 A N 1.043 123.873 122.820 0.016 0.000 1.862 132 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 132 A C 2.221 179.785 177.584 -0.034 0.000 1.251 132 A CA 2.475 54.517 52.037 0.008 0.000 0.673 132 A CB -1.664 17.372 19.000 0.061 0.000 0.843 132 A HN 0.441 nan 8.150 nan 0.000 0.458 133 Y N -0.204 119.906 120.300 -0.316 0.000 2.172 133 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 133 Y C 2.909 178.452 175.900 -0.594 0.000 1.209 133 Y CA 1.112 58.897 58.100 -0.525 0.000 1.171 133 Y CB -1.072 36.857 38.460 -0.885 0.000 0.965 133 Y HN 0.376 nan 8.280 nan 0.000 0.520 134 A N -0.980 121.643 122.820 -0.328 0.000 1.929 134 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 134 A C 2.262 179.788 177.584 -0.096 0.000 1.176 134 A CA 1.796 53.724 52.037 -0.182 0.000 0.628 134 A CB -1.008 17.991 19.000 -0.001 0.000 0.816 134 A HN 0.409 nan 8.150 nan 0.000 0.444 135 T N 0.344 114.847 114.554 -0.085 0.000 2.962 135 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 135 T C 1.830 176.479 174.700 -0.085 0.000 1.088 135 T CA 1.339 63.399 62.100 -0.067 0.000 1.127 135 T CB -0.228 68.606 68.868 -0.057 0.000 0.883 135 T HN 0.287 nan 8.240 nan 0.000 0.493 136 M N 1.040 120.568 119.600 -0.120 0.000 2.102 136 M HA 0.107 4.587 4.480 -0.000 0.000 0.259 136 M C 2.315 178.559 176.300 -0.093 0.000 1.083 136 M CA 1.129 56.355 55.300 -0.124 0.000 1.141 136 M CB -1.313 31.178 32.600 -0.182 0.000 1.318 136 M HN 0.039 nan 8.290 nan 0.000 0.421 137 E N 0.868 121.011 120.200 -0.094 0.000 2.169 137 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 137 E C 1.989 178.569 176.600 -0.033 0.000 1.016 137 E CA 1.634 58.006 56.400 -0.046 0.000 0.817 137 E CB -0.494 29.195 29.700 -0.018 0.000 0.736 137 E HN 0.491 nan 8.360 nan 0.000 0.462 138 A N 1.440 124.235 122.820 -0.042 0.000 1.848 138 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 138 A C 2.439 179.989 177.584 -0.056 0.000 1.220 138 A CA 2.139 54.150 52.037 -0.043 0.000 0.645 138 A CB -1.160 17.810 19.000 -0.049 0.000 0.842 138 A HN 0.240 nan 8.150 nan 0.000 0.451 139 L N -1.342 119.843 121.223 -0.062 0.000 1.976 139 L HA -0.321 4.019 4.340 -0.000 0.000 0.223 139 L C 2.777 179.620 176.870 -0.045 0.000 1.081 139 L CA 2.372 57.175 54.840 -0.061 0.000 0.784 139 L CB -0.818 41.205 42.059 -0.060 0.000 0.896 139 L HN 0.481 nan 8.230 nan 0.000 0.438 140 R N 0.169 120.645 120.500 -0.039 0.000 2.134 140 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 140 R C 1.874 178.174 176.300 -0.001 0.000 1.143 140 R CA 1.791 57.878 56.100 -0.021 0.000 0.957 140 R CB -0.190 30.096 30.300 -0.022 0.000 0.867 140 R HN 0.465 nan 8.270 nan 0.000 0.441 141 Q N 0.225 120.026 119.800 0.002 0.000 2.259 141 Q HA 0.119 4.459 4.340 -0.000 0.000 0.228 141 Q C -0.683 175.347 176.000 0.050 0.000 0.909 141 Q CA -0.088 55.733 55.803 0.030 0.000 0.948 141 Q CB 0.203 28.961 28.738 0.034 0.000 1.041 141 Q HN 0.303 nan 8.270 nan 0.000 0.445 142 L N 0.728 121.965 121.223 0.024 0.000 2.344 142 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 142 L C -0.063 176.902 176.870 0.159 0.000 1.035 142 L CA -0.803 54.052 54.840 0.024 0.000 0.807 142 L CB 1.148 43.152 42.059 -0.091 0.000 1.237 142 L HN 0.044 nan 8.230 nan 0.000 0.442 143 R N 0.362 121.087 120.500 0.376 0.000 2.626 143 R HA 0.451 4.791 4.340 -0.000 0.000 0.274 143 R C -0.952 175.452 176.300 0.174 0.000 1.031 143 R CA -0.776 55.443 56.100 0.198 0.000 0.898 143 R CB 1.953 32.309 30.300 0.095 0.000 1.222 143 R HN 0.694 nan 8.270 nan 0.000 0.455 144 T N -2.227 112.376 114.554 0.082 0.000 2.829 144 T HA 0.249 4.599 4.350 -0.000 0.000 0.282 144 T C 1.129 175.840 174.700 0.017 0.000 0.990 144 T CA -0.836 61.297 62.100 0.055 0.000 1.028 144 T CB 2.123 71.017 68.868 0.043 0.000 0.951 144 T HN 0.607 nan 8.240 nan 0.000 0.460 145 K N 1.686 122.089 120.400 0.005 0.000 2.163 145 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 145 K C 2.153 178.751 176.600 -0.004 0.000 1.048 145 K CA 1.802 58.082 56.287 -0.011 0.000 0.928 145 K CB -0.732 31.764 32.500 -0.007 0.000 0.716 145 K HN 0.810 nan 8.250 nan 0.000 0.459 146 A N 2.364 125.187 122.820 0.005 0.000 1.830 146 A HA -0.227 4.093 4.320 -0.000 0.000 0.214 146 A C 1.553 179.140 177.584 0.005 0.000 1.218 146 A CA 2.199 54.240 52.037 0.006 0.000 0.628 146 A CB -1.133 17.872 19.000 0.010 0.000 0.860 146 A HN 0.637 nan 8.150 nan 0.000 0.454 147 D N -0.223 120.183 120.400 0.010 0.000 2.417 147 D HA -0.065 4.575 4.640 -0.000 0.000 0.225 147 D C 1.381 177.684 176.300 0.005 0.000 0.983 147 D CA 1.048 55.054 54.000 0.010 0.000 0.949 147 D CB -0.747 40.062 40.800 0.016 0.000 0.879 147 D HN 0.183 nan 8.370 nan 0.000 0.520 148 V N 1.585 121.498 119.914 -0.002 0.000 2.251 148 V HA -0.199 3.920 4.120 -0.000 0.000 0.237 148 V C 2.526 178.614 176.094 -0.011 0.000 1.040 148 V CA 1.815 64.106 62.300 -0.014 0.000 1.005 148 V CB -0.497 31.308 31.823 -0.030 0.000 0.645 148 V HN 0.247 nan 8.190 nan 0.000 0.458 149 E N 1.392 121.586 120.200 -0.010 0.000 2.267 149 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 149 E C 2.115 178.712 176.600 -0.004 0.000 0.998 149 E CA 1.368 57.764 56.400 -0.008 0.000 0.830 149 E CB -0.676 29.020 29.700 -0.007 0.000 0.751 149 E HN 0.609 nan 8.360 nan 0.000 0.491 150 R N 1.298 121.797 120.500 -0.002 0.000 2.355 150 R HA -0.090 4.250 4.340 -0.000 0.000 0.219 150 R C 1.702 178.003 176.300 0.001 0.000 1.107 150 R CA 0.690 56.791 56.100 0.001 0.000 1.021 150 R CB -0.069 30.233 30.300 0.004 0.000 0.852 150 R HN 0.271 nan 8.270 nan 0.000 0.475 151 L N -0.739 120.483 121.223 -0.001 0.000 2.445 151 L HA 0.201 4.541 4.340 -0.000 0.000 0.207 151 L C 1.091 177.960 176.870 -0.002 0.000 1.053 151 L CA -0.009 54.830 54.840 -0.000 0.000 0.841 151 L CB 0.057 42.115 42.059 -0.001 0.000 1.074 151 L HN 0.003 nan 8.230 nan 0.000 0.479 152 R N 1.161 121.659 120.500 -0.004 0.000 4.779 152 R HA 0.118 4.458 4.340 -0.000 0.000 0.217 152 R C -0.011 176.288 176.300 -0.003 0.000 1.934 152 R CA -0.026 56.071 56.100 -0.005 0.000 1.623 152 R CB -0.026 30.269 30.300 -0.007 0.000 1.364 152 R HN 0.146 nan 8.270 nan 0.000 0.799 153 K N -0.232 120.167 120.400 -0.001 0.000 1.932 153 K HA 0.548 4.868 4.320 -0.000 0.000 0.262 153 K C 0.553 177.153 176.600 -0.000 0.000 0.987 153 K CA -0.650 55.636 56.287 -0.001 0.000 1.217 153 K CB 0.888 33.388 32.500 0.000 0.000 2.659 153 K HN 0.261 nan 8.250 nan 0.000 0.982 154 G N 0.023 108.824 108.800 0.001 0.000 2.618 154 G HA2 0.386 4.346 3.960 -0.000 0.000 0.234 154 G HA3 0.386 4.346 3.960 -0.000 0.000 0.234 154 G C -0.421 174.479 174.900 0.001 0.000 2.826 154 G CA 0.419 45.519 45.100 0.001 0.000 0.836 154 G HN 0.660 nan 8.290 nan 0.000 0.498 155 E N 0.000 120.201 120.200 0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440