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 2a49_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ATELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.727 174.600 0.211 0.000 1.055 26 S CA 0.000 58.247 58.200 0.078 0.000 1.107 26 S CB 0.000 63.215 63.200 0.024 0.000 0.593 27 P HA 0.314 nan 4.420 nan 0.000 0.289 27 P C -0.932 176.396 177.300 0.046 0.000 1.299 27 P CA -0.522 62.607 63.100 0.049 0.000 0.766 27 P CB 0.360 32.055 31.700 -0.008 0.000 1.226 28 Q N -0.140 119.594 119.800 -0.110 0.000 2.432 28 Q HA 0.058 4.399 4.340 0.001 0.000 0.264 28 Q C -1.523 174.471 176.000 -0.009 0.000 1.035 28 Q CA -1.178 54.555 55.803 -0.118 0.000 0.908 28 Q CB -0.652 27.995 28.738 -0.151 0.000 1.280 28 Q HN 0.287 nan 8.270 nan 0.000 0.455 29 P HA -0.208 nan 4.420 nan 0.000 0.214 29 P C 1.350 178.612 177.300 -0.064 0.000 1.169 29 P CA 1.449 64.553 63.100 0.007 0.000 0.908 29 P CB 0.093 31.806 31.700 0.021 0.000 0.791 30 L N -0.965 120.213 121.223 -0.074 0.000 2.079 30 L HA -0.193 4.148 4.340 0.001 0.000 0.210 30 L C 2.478 179.220 176.870 -0.213 0.000 1.081 30 L CA 1.446 56.202 54.840 -0.140 0.000 0.752 30 L CB -0.903 41.114 42.059 -0.071 0.000 0.896 30 L HN 0.015 nan 8.230 nan 0.000 0.433 31 E N -0.165 119.950 120.200 -0.141 0.000 2.077 31 E HA -0.266 4.085 4.350 0.001 0.000 0.193 31 E C 2.086 178.596 176.600 -0.150 0.000 0.989 31 E CA 1.190 57.506 56.400 -0.139 0.000 0.800 31 E CB -0.142 29.504 29.700 -0.091 0.000 0.746 31 E HN 0.384 nan 8.360 nan 0.000 0.452 32 Q N 0.836 120.566 119.800 -0.117 0.000 2.079 32 Q HA -0.058 4.283 4.340 0.001 0.000 0.200 32 Q C 2.120 178.023 176.000 -0.162 0.000 0.974 32 Q CA 1.100 56.841 55.803 -0.104 0.000 0.840 32 Q CB -0.342 28.362 28.738 -0.057 0.000 0.898 32 Q HN 0.293 nan 8.270 nan 0.000 0.430 33 I N 0.089 120.518 120.570 -0.235 0.000 2.226 33 I HA -0.306 3.865 4.170 0.001 0.000 0.245 33 I C 2.137 177.977 176.117 -0.462 0.000 1.100 33 I CA 1.413 62.507 61.300 -0.343 0.000 1.374 33 I CB -0.220 37.501 38.000 -0.466 0.000 1.057 33 I HN 0.173 nan 8.210 nan 0.000 0.413 34 K N 0.217 120.289 120.400 -0.546 0.000 2.057 34 K HA -0.185 4.136 4.320 0.001 0.000 0.206 34 K C 2.071 178.544 176.600 -0.212 0.000 1.050 34 K CA 1.180 57.182 56.287 -0.474 0.000 0.935 34 K CB -0.261 31.989 32.500 -0.416 0.000 0.715 34 K HN 0.119 nan 8.250 nan 0.000 0.439 35 L N 1.108 122.233 121.223 -0.164 0.000 2.083 35 L HA -0.155 4.185 4.340 0.001 0.000 0.209 35 L C 1.971 178.801 176.870 -0.067 0.000 1.083 35 L CA 1.697 56.483 54.840 -0.090 0.000 0.752 35 L CB -0.397 41.617 42.059 -0.074 0.000 0.899 35 L HN 0.005 nan 8.230 nan 0.000 0.433 36 S N -0.553 115.097 115.700 -0.084 0.000 2.368 36 S HA -0.181 4.290 4.470 0.001 0.000 0.225 36 S C 1.778 176.373 174.600 -0.009 0.000 1.030 36 S CA 1.425 59.599 58.200 -0.045 0.000 0.999 36 S CB -0.296 62.873 63.200 -0.052 0.000 0.844 36 S HN 0.545 nan 8.310 nan 0.000 0.459 37 E N 0.808 121.003 120.200 -0.008 0.000 2.051 37 E HA -0.131 4.220 4.350 0.001 0.000 0.192 37 E C 2.314 178.945 176.600 0.052 0.000 0.991 37 E CA 1.209 57.650 56.400 0.067 0.000 0.799 37 E CB -0.292 29.490 29.700 0.136 0.000 0.748 37 E HN 0.432 nan 8.360 nan 0.000 0.449 38 S N 0.693 116.407 115.700 0.022 0.000 2.370 38 S HA -0.226 4.245 4.470 0.001 0.000 0.226 38 S C 1.981 176.592 174.600 0.017 0.000 1.033 38 S CA 1.446 59.659 58.200 0.021 0.000 1.011 38 S CB -0.047 63.154 63.200 0.002 0.000 0.852 38 S HN 0.229 nan 8.310 nan 0.000 0.457 39 Q N -0.161 119.643 119.800 0.008 0.000 2.172 39 Q HA 0.120 4.460 4.340 0.001 0.000 0.200 39 Q C 2.130 178.140 176.000 0.017 0.000 0.964 39 Q CA 1.078 56.886 55.803 0.008 0.000 0.855 39 Q CB -0.118 28.619 28.738 -0.002 0.000 0.918 39 Q HN 0.519 nan 8.270 nan 0.000 0.444 40 L N -0.463 120.776 121.223 0.027 0.000 2.375 40 L HA 0.062 4.403 4.340 0.001 0.000 0.215 40 L C 0.526 177.423 176.870 0.045 0.000 1.108 40 L CA -0.083 54.779 54.840 0.037 0.000 0.830 40 L CB 0.225 42.314 42.059 0.050 0.000 0.959 40 L HN -0.012 nan 8.230 nan 0.000 0.457 41 S N 0.352 116.081 115.700 0.048 0.000 3.706 41 S HA -0.111 4.359 4.470 0.001 0.000 0.363 41 S C 0.248 174.886 174.600 0.063 0.000 0.999 41 S CA 0.445 58.675 58.200 0.051 0.000 1.143 41 S CB -1.344 61.879 63.200 0.037 0.000 0.902 41 S HN 0.715 nan 8.310 nan 0.000 0.476 42 G N -0.173 108.679 108.800 0.087 0.000 2.695 42 G HA2 0.664 4.625 3.960 0.001 0.000 0.290 42 G HA3 0.664 4.625 3.960 0.001 0.000 0.290 42 G C -1.140 173.858 174.900 0.162 0.000 1.410 42 G CA -1.000 44.166 45.100 0.109 0.000 0.844 42 G HN 0.346 nan 8.290 nan 0.000 0.478 43 R N -0.091 120.529 120.500 0.200 0.000 2.349 43 R HA 0.621 4.961 4.340 0.001 0.000 0.299 43 R C -0.972 175.600 176.300 0.452 0.000 1.027 43 R CA -0.329 55.951 56.100 0.300 0.000 0.958 43 R CB 1.334 31.756 30.300 0.203 0.000 1.047 43 R HN 0.258 nan 8.270 nan 0.000 0.468 44 V N 2.812 123.025 119.914 0.498 0.000 2.628 44 V HA 0.642 4.763 4.120 0.001 0.000 0.306 44 V C 0.239 176.596 176.094 0.437 0.000 1.045 44 V CA -0.671 61.864 62.300 0.393 0.000 0.905 44 V CB 1.957 33.952 31.823 0.285 0.000 0.997 44 V HN 0.961 nan 8.190 nan 0.000 0.436 45 G N 3.749 112.489 108.800 -0.101 0.000 2.590 45 G HA2 0.742 4.702 3.960 0.001 0.000 0.310 45 G HA3 0.742 4.702 3.960 0.001 0.000 0.310 45 G C -1.177 173.663 174.900 -0.100 0.000 1.347 45 G CA -0.474 44.493 45.100 -0.221 0.000 0.963 45 G HN 0.571 nan 8.290 nan 0.000 0.494 46 M N 2.205 121.855 119.600 0.083 0.000 2.465 46 M HA 0.665 5.146 4.480 0.001 0.000 0.284 46 M C -2.298 174.046 176.300 0.074 0.000 1.212 46 M CA -0.846 54.486 55.300 0.053 0.000 0.910 46 M CB 2.624 35.273 32.600 0.080 0.000 1.725 46 M HN 0.486 nan 8.290 nan 0.000 0.477 47 I N 2.367 122.956 120.570 0.033 0.000 2.656 47 I HA 0.425 4.595 4.170 0.001 0.000 0.292 47 I C -1.417 174.710 176.117 0.016 0.000 1.144 47 I CA 0.035 61.356 61.300 0.036 0.000 1.038 47 I CB 2.240 40.263 38.000 0.038 0.000 1.244 47 I HN 0.741 nan 8.210 nan 0.000 0.420 48 E N 8.244 128.447 120.200 0.005 0.000 2.185 48 E HA 0.522 4.872 4.350 0.001 0.000 0.261 48 E C -1.685 174.895 176.600 -0.033 0.000 0.879 48 E CA -0.705 55.683 56.400 -0.020 0.000 0.756 48 E CB 1.344 31.010 29.700 -0.058 0.000 1.152 48 E HN 0.712 nan 8.360 nan 0.000 0.416 49 M N 4.646 124.233 119.600 -0.022 0.000 2.393 49 M HA 0.271 4.752 4.480 0.001 0.000 0.299 49 M C -1.197 175.088 176.300 -0.024 0.000 1.103 49 M CA -0.750 54.537 55.300 -0.021 0.000 0.910 49 M CB 1.892 34.493 32.600 0.001 0.000 1.659 49 M HN 0.491 nan 8.290 nan 0.000 0.445 50 D N 3.752 124.130 120.400 -0.037 0.000 2.417 50 D HA 0.008 4.649 4.640 0.001 0.000 0.250 50 D C 0.688 176.982 176.300 -0.010 0.000 1.166 50 D CA -0.028 53.955 54.000 -0.029 0.000 0.881 50 D CB 1.181 41.959 40.800 -0.037 0.000 1.164 50 D HN 0.749 nan 8.370 nan 0.000 0.467 51 L N 5.797 127.018 121.223 -0.003 0.000 2.046 51 L HA -0.091 4.249 4.340 0.001 0.000 0.208 51 L C 2.196 179.060 176.870 -0.010 0.000 1.077 51 L CA 2.223 57.060 54.840 -0.005 0.000 0.747 51 L CB -0.645 41.404 42.059 -0.016 0.000 0.896 51 L HN 0.580 nan 8.230 nan 0.000 0.432 52 A N -1.175 121.635 122.820 -0.015 0.000 1.898 52 A HA -0.161 4.159 4.320 0.001 0.000 0.216 52 A C 2.413 179.990 177.584 -0.012 0.000 1.181 52 A CA 1.984 54.011 52.037 -0.015 0.000 0.620 52 A CB -0.825 18.164 19.000 -0.018 0.000 0.819 52 A HN 0.627 nan 8.150 nan 0.000 0.442 53 S N -3.173 112.519 115.700 -0.013 0.000 2.497 53 S HA 0.411 4.881 4.470 0.001 0.000 0.218 53 S C 1.470 176.065 174.600 -0.010 0.000 1.023 53 S CA 1.168 59.361 58.200 -0.012 0.000 0.913 53 S CB 0.216 63.407 63.200 -0.014 0.000 0.800 53 S HN 1.925 nan 8.310 nan 0.000 0.505 54 G N 1.828 110.623 108.800 -0.009 0.000 2.176 54 G HA2 -0.303 3.657 3.960 0.001 0.000 0.253 54 G HA3 -0.303 3.657 3.960 0.001 0.000 0.253 54 G C 0.118 175.012 174.900 -0.010 0.000 0.979 54 G CA 0.110 45.206 45.100 -0.006 0.000 0.641 54 G HN 0.753 nan 8.290 nan 0.000 0.530 55 R N 1.280 121.770 120.500 -0.017 0.000 2.502 55 R HA 0.306 4.647 4.340 0.001 0.000 0.292 55 R C -0.330 175.954 176.300 -0.025 0.000 0.998 55 R CA 0.808 56.895 56.100 -0.022 0.000 1.056 55 R CB 0.022 30.304 30.300 -0.030 0.000 0.939 55 R HN 0.122 nan 8.270 nan 0.000 0.411 56 T N 6.324 120.867 114.554 -0.019 0.000 2.749 56 T HA 0.154 4.505 4.350 0.001 0.000 0.295 56 T C 0.998 175.682 174.700 -0.028 0.000 0.936 56 T CA -0.484 61.606 62.100 -0.016 0.000 1.060 56 T CB 1.034 69.901 68.868 -0.001 0.000 0.904 56 T HN 0.500 nan 8.240 nan 0.000 0.500 57 L N 2.836 124.032 121.223 -0.045 0.000 2.262 57 L HA 0.242 4.583 4.340 0.001 0.000 0.197 57 L C 1.256 178.103 176.870 -0.039 0.000 1.073 57 L CA 0.937 55.739 54.840 -0.064 0.000 0.800 57 L CB 0.101 42.084 42.059 -0.128 0.000 0.987 57 L HN 0.535 nan 8.230 nan 0.000 0.470 58 T N -0.122 114.416 114.554 -0.025 0.000 2.861 58 T HA 0.812 5.162 4.350 0.001 0.000 0.287 58 T C -0.891 173.838 174.700 0.048 0.000 1.003 58 T CA -0.504 61.603 62.100 0.012 0.000 0.977 58 T CB 2.036 70.905 68.868 0.002 0.000 0.996 58 T HN 0.138 nan 8.240 nan 0.000 0.448 59 A N 2.521 125.398 122.820 0.096 0.000 2.488 59 A HA 0.759 5.080 4.320 0.001 0.000 0.298 59 A C -2.047 175.683 177.584 0.244 0.000 1.044 59 A CA -0.830 51.283 52.037 0.126 0.000 0.693 59 A CB 1.662 20.708 19.000 0.076 0.000 1.272 59 A HN 0.847 nan 8.150 nan 0.000 0.402 60 W N 3.722 125.034 121.300 0.020 0.000 3.132 60 W HA 0.401 5.061 4.660 0.001 0.000 0.337 60 W C -0.273 176.289 176.519 0.072 0.000 1.082 60 W CA -0.526 56.841 57.345 0.037 0.000 1.242 60 W CB 1.002 30.478 29.460 0.027 0.000 1.354 60 W HN 0.998 nan 8.180 nan 0.000 0.461 61 R N 2.510 122.686 120.500 -0.539 0.000 3.502 61 R HA -0.246 4.094 4.340 0.001 0.000 0.266 61 R C 1.080 177.376 176.300 -0.007 0.000 1.077 61 R CA 0.915 56.819 56.100 -0.327 0.000 0.718 61 R CB -1.781 28.347 30.300 -0.286 0.000 1.120 61 R HN 0.482 nan 8.270 nan 0.000 0.457 62 A N 0.220 123.038 122.820 -0.004 0.000 2.121 62 A HA -0.136 4.185 4.320 0.001 0.000 0.218 62 A C 1.331 178.957 177.584 0.070 0.000 1.154 62 A CA 1.362 53.434 52.037 0.058 0.000 0.679 62 A CB 0.089 19.117 19.000 0.046 0.000 0.795 62 A HN 0.333 nan 8.150 nan 0.000 0.458 63 D N -0.125 120.296 120.400 0.035 0.000 2.395 63 D HA 0.104 4.744 4.640 0.001 0.000 0.213 63 D C -0.050 176.264 176.300 0.023 0.000 1.110 63 D CA 0.038 54.054 54.000 0.026 0.000 0.835 63 D CB 0.270 41.066 40.800 -0.006 0.000 0.965 63 D HN 0.585 nan 8.370 nan 0.000 0.505 64 E N 0.953 121.191 120.200 0.063 0.000 2.319 64 E HA 0.324 4.674 4.350 0.001 0.000 0.268 64 E C 0.219 176.821 176.600 0.003 0.000 1.050 64 E CA -0.488 55.904 56.400 -0.014 0.000 0.878 64 E CB 1.747 31.401 29.700 -0.076 0.000 1.066 64 E HN -0.127 nan 8.360 nan 0.000 0.406 65 R N 1.529 121.906 120.500 -0.205 0.000 2.390 65 R HA 0.391 4.731 4.340 0.001 0.000 0.291 65 R C -0.815 175.175 176.300 -0.517 0.000 1.070 65 R CA 0.038 56.017 56.100 -0.203 0.000 1.014 65 R CB 0.465 30.661 30.300 -0.172 0.000 1.007 65 R HN 0.324 nan 8.270 nan 0.000 0.466 66 F N 2.126 121.966 119.950 -0.182 0.000 2.591 66 F HA 0.341 4.868 4.527 0.001 0.000 0.309 66 F C -2.153 173.448 175.800 -0.331 0.000 1.098 66 F CA -2.843 55.012 58.000 -0.242 0.000 0.937 66 F CB 1.974 40.774 39.000 -0.333 0.000 1.250 66 F HN 0.308 nan 8.300 nan 0.000 0.447 67 P HA 0.208 nan 4.420 nan 0.000 0.267 67 P C 0.514 177.732 177.300 -0.135 0.000 1.205 67 P CA 0.104 63.162 63.100 -0.070 0.000 0.765 67 P CB 0.610 32.309 31.700 -0.001 0.000 0.828 68 M N 2.118 121.659 119.600 -0.098 0.000 2.254 68 M HA -0.091 4.389 4.480 0.001 0.000 0.265 68 M C 0.958 177.381 176.300 0.205 0.000 1.066 68 M CA 1.378 56.694 55.300 0.026 0.000 1.123 68 M CB -0.474 32.193 32.600 0.111 0.000 1.388 68 M HN 0.446 nan 8.290 nan 0.000 0.425 69 M N -1.581 118.108 119.600 0.148 0.000 7.319 69 M HA -0.355 4.125 4.480 0.001 0.000 0.104 69 M C 1.072 177.559 176.300 0.312 0.000 0.480 69 M CA 1.209 56.620 55.300 0.184 0.000 1.311 69 M CB -1.350 31.354 32.600 0.172 0.000 0.421 69 M HN 0.027 nan 8.290 nan 0.000 0.175 70 S N -0.157 115.695 115.700 0.253 0.000 2.547 70 S HA -0.077 4.394 4.470 0.001 0.000 0.235 70 S C 1.562 176.241 174.600 0.131 0.000 0.980 70 S CA 1.475 59.808 58.200 0.223 0.000 0.941 70 S CB -0.731 62.534 63.200 0.110 0.000 0.763 70 S HN 0.788 nan 8.310 nan 0.000 0.532 71 T N 0.329 115.002 114.554 0.198 0.000 3.007 71 T HA -0.108 4.242 4.350 0.001 0.000 0.270 71 T C 1.540 176.327 174.700 0.145 0.000 1.107 71 T CA 0.789 62.983 62.100 0.155 0.000 1.118 71 T CB -0.837 68.171 68.868 0.234 0.000 0.889 71 T HN 0.573 nan 8.240 nan 0.000 0.506 72 F N 1.989 121.987 119.950 0.081 0.000 2.333 72 F HA 0.193 4.720 4.527 0.001 0.000 0.300 72 F C 1.900 177.721 175.800 0.035 0.000 1.083 72 F CA 0.429 58.462 58.000 0.054 0.000 1.395 72 F CB -0.508 38.505 39.000 0.021 0.000 1.056 72 F HN 0.043 nan 8.300 nan 0.000 0.529 73 K N 0.840 120.717 120.400 -0.871 0.000 2.209 73 K HA -0.086 4.234 4.320 0.001 0.000 0.204 73 K C 2.015 178.415 176.600 -0.333 0.000 1.048 73 K CA 1.340 57.136 56.287 -0.819 0.000 0.940 73 K CB -0.342 31.783 32.500 -0.626 0.000 0.729 73 K HN 0.301 nan 8.250 nan 0.000 0.451 74 V N 0.548 120.373 119.914 -0.147 0.000 2.379 74 V HA -0.193 3.927 4.120 0.001 0.000 0.245 74 V C 2.144 178.256 176.094 0.031 0.000 1.044 74 V CA 1.351 63.640 62.300 -0.018 0.000 1.036 74 V CB -0.179 31.673 31.823 0.049 0.000 0.664 74 V HN 0.073 nan 8.190 nan 0.000 0.453 75 V N -0.032 119.919 119.914 0.062 0.000 2.358 75 V HA -0.223 3.898 4.120 0.001 0.000 0.246 75 V C 2.404 178.547 176.094 0.083 0.000 1.047 75 V CA 1.924 64.312 62.300 0.146 0.000 1.035 75 V CB -0.597 31.350 31.823 0.207 0.000 0.658 75 V HN 0.538 nan 8.190 nan 0.000 0.452 76 L N 0.250 121.475 121.223 0.003 0.000 2.013 76 L HA -0.222 4.118 4.340 0.001 0.000 0.212 76 L C 2.287 179.087 176.870 -0.117 0.000 1.073 76 L CA 2.386 57.192 54.840 -0.057 0.000 0.753 76 L CB -0.983 40.986 42.059 -0.149 0.000 0.890 76 L HN 0.357 nan 8.230 nan 0.000 0.432 77 c N 0.178 118.716 118.600 -0.104 0.000 2.448 77 c HA 0.101 4.671 4.570 0.001 0.000 0.280 77 c C 2.704 176.820 174.090 0.043 0.000 1.398 77 c CA 0.293 56.593 56.329 -0.047 0.000 1.774 77 c CB -1.897 40.556 42.510 -0.096 0.000 1.888 77 c HN 0.790 nan 8.230 nan 0.000 0.519 78 G N 0.596 109.412 108.800 0.028 0.000 2.402 78 G HA2 -0.005 3.956 3.960 0.001 0.000 0.216 78 G HA3 -0.005 3.956 3.960 0.001 0.000 0.216 78 G C 1.862 176.617 174.900 -0.241 0.000 1.162 78 G CA 0.923 46.055 45.100 0.053 0.000 0.777 78 G HN 0.568 nan 8.290 nan 0.000 0.539 79 A N 0.176 122.612 122.820 -0.640 0.000 1.930 79 A HA 0.110 4.430 4.320 0.001 0.000 0.217 79 A C 2.588 179.864 177.584 -0.512 0.000 1.175 79 A CA 1.705 52.986 52.037 -1.260 0.000 0.627 79 A CB -0.552 17.827 19.000 -1.035 0.000 0.815 79 A HN 0.234 nan 8.150 nan 0.000 0.443 80 V N 0.117 119.878 119.914 -0.255 0.000 2.295 80 V HA -0.257 3.863 4.120 0.001 0.000 0.246 80 V C 2.551 178.620 176.094 -0.042 0.000 1.049 80 V CA 1.968 64.204 62.300 -0.106 0.000 1.024 80 V CB -0.766 31.030 31.823 -0.045 0.000 0.648 80 V HN 0.576 nan 8.190 nan 0.000 0.447 81 L N 0.040 121.264 121.223 0.001 0.000 2.131 81 L HA -0.172 4.169 4.340 0.001 0.000 0.210 81 L C 2.670 179.550 176.870 0.015 0.000 1.092 81 L CA 1.473 56.337 54.840 0.041 0.000 0.759 81 L CB -0.725 41.380 42.059 0.077 0.000 0.903 81 L HN 0.375 nan 8.230 nan 0.000 0.435 82 A N 0.082 122.890 122.820 -0.020 0.000 1.930 82 A HA -0.186 4.134 4.320 0.001 0.000 0.217 82 A C 2.366 179.963 177.584 0.021 0.000 1.175 82 A CA 1.327 53.387 52.037 0.039 0.000 0.627 82 A CB -0.384 18.685 19.000 0.115 0.000 0.815 82 A HN 0.314 nan 8.150 nan 0.000 0.443 83 R N -0.732 119.755 120.500 -0.022 0.000 2.092 83 R HA -0.051 4.289 4.340 0.001 0.000 0.231 83 R C 1.983 178.291 176.300 0.013 0.000 1.119 83 R CA 1.318 57.416 56.100 -0.002 0.000 0.970 83 R CB -0.454 29.834 30.300 -0.020 0.000 0.864 83 R HN 0.383 nan 8.270 nan 0.000 0.440 84 V N 1.446 121.369 119.914 0.014 0.000 2.295 84 V HA -0.241 3.880 4.120 0.001 0.000 0.246 84 V C 1.502 177.609 176.094 0.021 0.000 1.049 84 V CA 1.923 64.236 62.300 0.022 0.000 1.024 84 V CB -0.415 31.425 31.823 0.029 0.000 0.648 84 V HN 0.256 nan 8.190 nan 0.000 0.447 85 D N 0.705 121.119 120.400 0.024 0.000 2.149 85 D HA -0.130 4.510 4.640 0.001 0.000 0.198 85 D C 2.033 178.349 176.300 0.027 0.000 0.990 85 D CA 1.698 55.713 54.000 0.026 0.000 0.839 85 D CB -0.276 40.545 40.800 0.035 0.000 0.948 85 D HN 0.474 nan 8.370 nan 0.000 0.460 86 A N -0.495 122.344 122.820 0.032 0.000 2.235 86 A HA 0.372 4.693 4.320 0.001 0.000 0.208 86 A C 1.778 179.378 177.584 0.025 0.000 1.172 86 A CA 1.169 53.225 52.037 0.032 0.000 0.786 86 A CB -0.245 18.779 19.000 0.039 0.000 0.804 86 A HN 0.270 nan 8.150 nan 0.000 0.479 87 G N -0.728 108.085 108.800 0.022 0.000 2.143 87 G HA2 -0.222 3.738 3.960 0.001 0.000 0.249 87 G HA3 -0.222 3.738 3.960 0.001 0.000 0.249 87 G C 0.256 175.168 174.900 0.021 0.000 0.981 87 G CA 0.472 45.584 45.100 0.020 0.000 0.665 87 G HN 0.475 nan 8.290 nan 0.000 0.528 88 D N -0.010 120.403 120.400 0.021 0.000 2.349 88 D HA 0.316 4.956 4.640 0.001 0.000 0.214 88 D C 0.826 177.138 176.300 0.019 0.000 1.063 88 D CA 0.926 54.939 54.000 0.021 0.000 0.847 88 D CB 0.876 41.689 40.800 0.023 0.000 0.933 88 D HN 0.586 nan 8.370 nan 0.000 0.513 89 E N 0.169 120.380 120.200 0.019 0.000 2.423 89 E HA 0.304 4.655 4.350 0.001 0.000 0.280 89 E C -1.781 174.833 176.600 0.023 0.000 1.030 89 E CA -0.545 55.867 56.400 0.020 0.000 0.812 89 E CB 1.485 31.194 29.700 0.015 0.000 1.313 89 E HN -0.229 nan 8.360 nan 0.000 0.456 90 Q N 2.290 122.106 119.800 0.026 0.000 2.305 90 Q HA 0.427 4.768 4.340 0.001 0.000 0.271 90 Q C 0.353 176.375 176.000 0.038 0.000 1.046 90 Q CA -0.530 55.290 55.803 0.029 0.000 0.798 90 Q CB 2.056 30.808 28.738 0.024 0.000 1.286 90 Q HN 0.545 nan 8.270 nan 0.000 0.435 91 L N 1.159 122.412 121.223 0.049 0.000 2.275 91 L HA -0.173 4.167 4.340 0.001 0.000 0.215 91 L C 1.103 178.004 176.870 0.052 0.000 1.119 91 L CA 1.219 56.103 54.840 0.074 0.000 0.790 91 L CB 0.007 42.127 42.059 0.102 0.000 0.919 91 L HN 0.715 nan 8.230 nan 0.000 0.443 92 E N -0.359 119.861 120.200 0.034 0.000 2.358 92 E HA -0.063 4.287 4.350 0.001 0.000 0.195 92 E C 0.907 177.516 176.600 0.015 0.000 1.010 92 E CA 0.010 56.424 56.400 0.023 0.000 0.856 92 E CB -0.032 29.680 29.700 0.019 0.000 0.795 92 E HN 0.187 nan 8.360 nan 0.000 0.504 93 R N 1.882 122.393 120.500 0.018 0.000 2.480 93 R HA -0.030 4.311 4.340 0.001 0.000 0.303 93 R C -0.291 176.008 176.300 -0.002 0.000 0.985 93 R CA 0.010 56.119 56.100 0.015 0.000 1.051 93 R CB 0.251 30.564 30.300 0.022 0.000 0.935 93 R HN -0.238 nan 8.270 nan 0.000 0.410 94 K N 5.196 125.589 120.400 -0.013 0.000 2.297 94 K HA 0.198 4.519 4.320 0.001 0.000 0.286 94 K C -0.756 175.787 176.600 -0.094 0.000 1.053 94 K CA -0.100 56.137 56.287 -0.082 0.000 0.940 94 K CB 0.639 33.077 32.500 -0.103 0.000 1.019 94 K HN 0.499 nan 8.250 nan 0.000 0.475 95 I N 5.397 125.900 120.570 -0.111 0.000 2.339 95 I HA 0.203 4.374 4.170 0.001 0.000 0.290 95 I C -0.019 176.039 176.117 -0.098 0.000 0.994 95 I CA -0.834 60.454 61.300 -0.020 0.000 1.191 95 I CB 1.026 39.067 38.000 0.068 0.000 1.343 95 I HN 0.527 nan 8.210 nan 0.000 0.458 96 H N 6.540 125.658 119.070 0.079 0.000 2.489 96 H HA 0.386 4.942 4.556 0.001 0.000 0.322 96 H C -0.991 174.362 175.328 0.040 0.000 1.091 96 H CA -0.148 55.882 56.048 -0.030 0.000 1.291 96 H CB 1.475 31.204 29.762 -0.054 0.000 1.436 96 H HN 0.492 nan 8.280 nan 0.000 0.480 97 Y N 0.071 120.423 120.300 0.088 0.000 2.662 97 Y HA 0.674 5.224 4.550 0.001 0.000 0.335 97 Y C -0.269 175.661 175.900 0.051 0.000 1.066 97 Y CA -1.413 56.718 58.100 0.052 0.000 1.116 97 Y CB 1.232 39.706 38.460 0.023 0.000 1.308 97 Y HN 0.318 nan 8.280 nan 0.000 0.502 98 R N 0.026 120.643 120.500 0.194 0.000 2.873 98 R HA 0.280 4.621 4.340 0.001 0.000 0.264 98 R C 0.642 177.027 176.300 0.141 0.000 1.026 98 R CA -0.992 55.165 56.100 0.095 0.000 1.002 98 R CB 1.832 32.166 30.300 0.055 0.000 1.174 98 R HN 0.920 nan 8.270 nan 0.000 0.488 99 Q N 1.151 120.997 119.800 0.077 0.000 2.135 99 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 99 Q C 1.706 177.740 176.000 0.057 0.000 0.981 99 Q CA 1.937 57.784 55.803 0.073 0.000 0.856 99 Q CB 0.218 28.978 28.738 0.036 0.000 0.902 99 Q HN 0.585 nan 8.270 nan 0.000 0.425 100 Q N -0.733 119.091 119.800 0.039 0.000 2.437 100 Q HA -0.148 4.193 4.340 0.001 0.000 0.210 100 Q C 0.354 176.362 176.000 0.013 0.000 0.972 100 Q CA 1.199 57.014 55.803 0.019 0.000 0.903 100 Q CB 0.171 28.913 28.738 0.006 0.000 0.967 100 Q HN 0.353 nan 8.270 nan 0.000 0.486 101 D N 1.005 121.429 120.400 0.041 0.000 2.323 101 D HA 0.114 4.755 4.640 0.001 0.000 0.209 101 D C 0.448 176.749 176.300 0.000 0.000 0.973 101 D CA 0.259 54.270 54.000 0.019 0.000 0.874 101 D CB 0.204 41.044 40.800 0.067 0.000 0.930 101 D HN 0.273 nan 8.370 nan 0.000 0.521 102 L N 1.362 122.601 121.223 0.026 0.000 2.426 102 L HA 0.198 4.538 4.340 0.001 0.000 0.271 102 L C 0.616 177.488 176.870 0.004 0.000 1.169 102 L CA -0.491 54.355 54.840 0.009 0.000 0.836 102 L CB 1.006 43.085 42.059 0.033 0.000 1.112 102 L HN -0.168 nan 8.230 nan 0.000 0.465 103 V N -1.485 118.434 119.914 0.008 0.000 3.181 103 V HA 0.458 4.578 4.120 0.001 0.000 0.314 103 V C -0.341 175.782 176.094 0.047 0.000 1.173 103 V CA -1.123 61.194 62.300 0.028 0.000 1.052 103 V CB 1.732 33.581 31.823 0.044 0.000 1.123 103 V HN 0.658 nan 8.190 nan 0.000 0.454 104 D N 0.749 121.191 120.400 0.070 0.000 2.586 104 D HA 0.054 4.695 4.640 0.001 0.000 0.234 104 D C -0.401 176.007 176.300 0.179 0.000 1.132 104 D CA 1.194 55.258 54.000 0.106 0.000 0.860 104 D CB -0.528 40.334 40.800 0.103 0.000 1.159 104 D HN 0.980 nan 8.370 nan 0.000 0.490 105 Y N 2.100 122.412 120.300 0.020 0.000 2.872 105 Y HA -0.249 4.301 4.550 0.001 0.000 0.080 105 Y C -0.800 175.107 175.900 0.012 0.000 2.012 105 Y CA 0.620 58.730 58.100 0.017 0.000 1.094 105 Y CB -1.324 37.149 38.460 0.021 0.000 1.753 105 Y HN 0.335 nan 8.280 nan 0.000 0.311 106 S N 6.291 121.785 115.700 -0.344 0.000 2.300 106 S HA 0.212 4.682 4.470 0.001 0.000 0.172 106 S C -1.276 173.140 174.600 -0.307 0.000 1.484 106 S CA -0.132 57.910 58.200 -0.264 0.000 1.265 106 S CB 1.119 64.250 63.200 -0.115 0.000 1.313 106 S HN 0.552 nan 8.310 nan 0.000 0.387 107 P HA -0.106 nan 4.420 nan 0.000 0.217 107 P C 1.156 178.365 177.300 -0.152 0.000 1.148 107 P CA 1.082 63.983 63.100 -0.332 0.000 0.828 107 P CB 0.172 31.636 31.700 -0.395 0.000 0.783 108 V N 0.667 120.517 119.914 -0.106 0.000 2.581 108 V HA -0.093 4.028 4.120 0.001 0.000 0.240 108 V C 2.968 179.121 176.094 0.099 0.000 1.054 108 V CA 1.848 64.154 62.300 0.011 0.000 1.076 108 V CB -1.361 30.477 31.823 0.025 0.000 0.748 108 V HN 0.218 nan 8.190 nan 0.000 0.474 109 S N 1.975 117.703 115.700 0.046 0.000 2.399 109 S HA -0.270 4.201 4.470 0.001 0.000 0.231 109 S C 1.806 176.526 174.600 0.201 0.000 1.022 109 S CA 1.666 59.941 58.200 0.126 0.000 0.983 109 S CB -0.652 62.460 63.200 -0.146 0.000 0.803 109 S HN 0.866 nan 8.310 nan 0.000 0.480 110 E N 1.720 121.953 120.200 0.056 0.000 2.338 110 E HA -0.119 4.232 4.350 0.001 0.000 0.197 110 E C 1.590 178.178 176.600 -0.019 0.000 1.007 110 E CA 0.828 57.254 56.400 0.043 0.000 0.849 110 E CB -0.335 29.354 29.700 -0.018 0.000 0.774 110 E HN 0.560 nan 8.360 nan 0.000 0.506 111 K N -0.013 120.321 120.400 -0.111 0.000 2.426 111 K HA 0.048 4.368 4.320 0.001 0.000 0.193 111 K C 0.361 176.612 176.600 -0.583 0.000 1.028 111 K CA 0.302 56.384 56.287 -0.343 0.000 1.047 111 K CB 0.284 32.502 32.500 -0.469 0.000 0.821 111 K HN 0.304 nan 8.250 nan 0.000 0.513 112 H N 0.199 119.303 119.070 0.058 0.000 2.562 112 H HA 0.162 4.718 4.556 0.001 0.000 0.249 112 H C 1.131 176.338 175.328 -0.201 0.000 1.195 112 H CA -0.145 55.898 56.048 -0.008 0.000 0.938 112 H CB 0.303 30.102 29.762 0.062 0.000 1.891 112 H HN 0.039 nan 8.280 nan 0.000 0.595 113 L N -0.065 121.085 121.223 -0.121 0.000 2.141 113 L HA -0.086 4.255 4.340 0.001 0.000 0.209 113 L C 2.512 179.275 176.870 -0.179 0.000 1.094 113 L CA 1.287 55.981 54.840 -0.242 0.000 0.763 113 L CB -0.064 41.940 42.059 -0.093 0.000 0.908 113 L HN 0.302 nan 8.230 nan 0.000 0.437 114 A N 0.219 122.993 122.820 -0.077 0.000 1.903 114 A HA -0.146 4.174 4.320 0.001 0.000 0.213 114 A C 1.879 179.488 177.584 0.040 0.000 1.185 114 A CA 1.427 53.448 52.037 -0.026 0.000 0.628 114 A CB -0.250 18.741 19.000 -0.016 0.000 0.830 114 A HN 0.540 nan 8.150 nan 0.000 0.446 115 D N -1.576 118.866 120.400 0.071 0.000 2.360 115 D HA 0.324 4.964 4.640 0.001 0.000 0.210 115 D C 1.035 177.364 176.300 0.048 0.000 1.047 115 D CA 0.903 54.983 54.000 0.135 0.000 0.854 115 D CB -0.368 40.507 40.800 0.124 0.000 0.936 115 D HN 0.812 nan 8.370 nan 0.000 0.514 116 G N 0.475 109.210 108.800 -0.108 0.000 2.796 116 G HA2 -0.152 3.808 3.960 0.001 0.000 0.226 116 G HA3 -0.152 3.808 3.960 0.001 0.000 0.226 116 G C -0.705 174.108 174.900 -0.144 0.000 1.381 116 G CA -0.016 44.882 45.100 -0.337 0.000 0.867 116 G HN 0.274 nan 8.290 nan 0.000 0.552 117 M N 0.454 120.023 119.600 -0.052 0.000 2.484 117 M HA 0.488 4.968 4.480 0.001 0.000 0.289 117 M C 0.650 176.905 176.300 -0.074 0.000 1.206 117 M CA -0.342 54.916 55.300 -0.071 0.000 0.892 117 M CB 2.667 35.277 32.600 0.015 0.000 1.712 117 M HN 1.120 nan 8.290 nan 0.000 0.462 118 T N -1.177 113.330 114.554 -0.078 0.000 2.828 118 T HA 0.285 4.635 4.350 0.001 0.000 0.290 118 T C 1.069 175.753 174.700 -0.027 0.000 1.019 118 T CA -0.851 61.224 62.100 -0.042 0.000 1.031 118 T CB 0.868 69.724 68.868 -0.020 0.000 1.001 118 T HN 0.412 nan 8.240 nan 0.000 0.531 119 V N 2.417 122.327 119.914 -0.007 0.000 2.332 119 V HA -0.063 4.058 4.120 0.001 0.000 0.248 119 V C 2.880 178.975 176.094 0.002 0.000 1.055 119 V CA 2.425 64.720 62.300 -0.007 0.000 1.038 119 V CB -1.546 30.286 31.823 0.015 0.000 0.651 119 V HN 1.128 nan 8.190 nan 0.000 0.450 120 G N -0.964 107.880 108.800 0.073 0.000 2.422 120 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 120 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 120 G C 1.485 176.437 174.900 0.087 0.000 1.146 120 G CA 0.754 45.971 45.100 0.195 0.000 0.769 120 G HN 0.553 nan 8.290 nan 0.000 0.547 121 E N -0.163 120.044 120.200 0.013 0.000 2.110 121 E HA -0.027 4.324 4.350 0.001 0.000 0.193 121 E C 2.559 179.083 176.600 -0.128 0.000 0.988 121 E CA 0.382 56.755 56.400 -0.045 0.000 0.804 121 E CB -0.132 29.523 29.700 -0.075 0.000 0.745 121 E HN 0.398 nan 8.360 nan 0.000 0.458 122 L N 0.055 121.193 121.223 -0.141 0.000 2.056 122 L HA -0.214 4.126 4.340 0.001 0.000 0.207 122 L C 2.613 179.300 176.870 -0.304 0.000 1.078 122 L CA 0.712 55.441 54.840 -0.185 0.000 0.749 122 L CB -0.294 41.675 42.059 -0.149 0.000 0.901 122 L HN 0.293 nan 8.230 nan 0.000 0.433 123 c N -0.467 117.871 118.600 -0.437 0.000 2.429 123 c HA -0.136 4.434 4.570 0.001 0.000 0.277 123 c C 3.133 176.597 174.090 -1.044 0.000 1.262 123 c CA 0.755 56.583 56.329 -0.834 0.000 1.733 123 c CB -0.876 40.824 42.510 -1.350 0.000 2.010 123 c HN 0.619 nan 8.230 nan 0.000 0.483 124 A N 0.220 122.512 122.820 -0.880 0.000 1.902 124 A HA 0.031 4.351 4.320 0.001 0.000 0.217 124 A C 2.331 179.726 177.584 -0.316 0.000 1.181 124 A CA 2.114 53.798 52.037 -0.589 0.000 0.623 124 A CB -0.827 18.110 19.000 -0.105 0.000 0.818 124 A HN 0.590 nan 8.150 nan 0.000 0.443 125 A N -0.241 122.432 122.820 -0.245 0.000 1.898 125 A HA 0.219 4.539 4.320 0.001 0.000 0.216 125 A C 2.500 179.985 177.584 -0.164 0.000 1.181 125 A CA 1.933 53.878 52.037 -0.154 0.000 0.620 125 A CB -0.970 17.959 19.000 -0.118 0.000 0.819 125 A HN 0.998 nan 8.150 nan 0.000 0.442 126 A N -0.090 122.590 122.820 -0.235 0.000 1.877 126 A HA -0.063 4.257 4.320 0.001 0.000 0.216 126 A C 2.137 179.597 177.584 -0.206 0.000 1.186 126 A CA 1.627 53.535 52.037 -0.216 0.000 0.620 126 A CB -0.543 18.289 19.000 -0.281 0.000 0.822 126 A HN 0.483 nan 8.150 nan 0.000 0.443 127 I N -0.391 120.014 120.570 -0.274 0.000 2.333 127 I HA -0.141 4.029 4.170 0.001 0.000 0.246 127 I C 2.697 178.762 176.117 -0.087 0.000 1.106 127 I CA 1.713 62.904 61.300 -0.182 0.000 1.411 127 I CB -0.261 37.626 38.000 -0.188 0.000 1.082 127 I HN 0.528 nan 8.210 nan 0.000 0.420 128 T N -2.166 112.336 114.554 -0.087 0.000 3.067 128 T HA 0.081 4.432 4.350 0.001 0.000 0.257 128 T C 1.402 176.104 174.700 0.004 0.000 1.105 128 T CA 0.459 62.550 62.100 -0.014 0.000 1.104 128 T CB 0.292 69.169 68.868 0.015 0.000 0.925 128 T HN 0.042 nan 8.240 nan 0.000 0.498 129 M N 0.330 119.929 119.600 -0.002 0.000 2.289 129 M HA 0.432 4.912 4.480 0.001 0.000 0.335 129 M C 0.915 177.288 176.300 0.123 0.000 0.961 129 M CA -0.050 55.281 55.300 0.052 0.000 1.018 129 M CB -0.033 32.577 32.600 0.016 0.000 1.678 129 M HN 0.325 nan 8.290 nan 0.000 0.589 130 S N 2.743 118.481 115.700 0.064 0.000 3.614 130 S HA -0.140 4.330 4.470 0.001 0.000 0.360 130 S C 0.094 174.796 174.600 0.170 0.000 1.023 130 S CA 0.480 58.737 58.200 0.094 0.000 1.114 130 S CB -1.227 62.040 63.200 0.111 0.000 0.907 130 S HN 0.624 nan 8.310 nan 0.000 0.470 131 D N 0.893 121.323 120.400 0.050 0.000 2.358 131 D HA 0.110 4.751 4.640 0.001 0.000 0.258 131 D C 1.306 177.617 176.300 0.018 0.000 1.223 131 D CA -0.182 53.813 54.000 -0.007 0.000 0.886 131 D CB 0.325 41.071 40.800 -0.090 0.000 1.120 131 D HN 0.385 nan 8.370 nan 0.000 0.482 132 N N 1.983 120.733 118.700 0.082 0.000 2.216 132 N HA -0.113 4.628 4.740 0.001 0.000 0.183 132 N C 1.590 177.135 175.510 0.058 0.000 1.017 132 N CA 0.608 53.721 53.050 0.106 0.000 0.861 132 N CB 0.072 38.653 38.487 0.157 0.000 0.986 132 N HN 0.300 nan 8.380 nan 0.000 0.428 133 S N 1.051 116.744 115.700 -0.011 0.000 2.383 133 S HA -0.006 4.465 4.470 0.001 0.000 0.227 133 S C 2.140 176.664 174.600 -0.127 0.000 1.026 133 S CA 0.933 59.091 58.200 -0.070 0.000 0.981 133 S CB -0.177 62.944 63.200 -0.132 0.000 0.818 133 S HN 0.460 nan 8.310 nan 0.000 0.472 134 A N 1.759 124.490 122.820 -0.148 0.000 1.902 134 A HA 0.065 4.386 4.320 0.001 0.000 0.217 134 A C 2.364 179.886 177.584 -0.103 0.000 1.181 134 A CA 1.738 53.672 52.037 -0.172 0.000 0.623 134 A CB -1.118 17.781 19.000 -0.169 0.000 0.818 134 A HN 0.512 nan 8.150 nan 0.000 0.443 135 A N 0.192 122.982 122.820 -0.050 0.000 1.902 135 A HA -0.211 4.110 4.320 0.001 0.000 0.217 135 A C 1.946 179.609 177.584 0.132 0.000 1.181 135 A CA 1.900 53.940 52.037 0.005 0.000 0.623 135 A CB -0.640 18.390 19.000 0.050 0.000 0.818 135 A HN 0.537 nan 8.150 nan 0.000 0.443 136 N N 0.096 118.903 118.700 0.178 0.000 2.120 136 N HA -0.077 4.663 4.740 0.001 0.000 0.188 136 N C 1.647 177.300 175.510 0.239 0.000 1.024 136 N CA 1.278 54.516 53.050 0.314 0.000 0.852 136 N CB -0.519 38.128 38.487 0.267 0.000 1.003 136 N HN 0.510 nan 8.380 nan 0.000 0.424 137 L N 0.494 121.755 121.223 0.064 0.000 2.046 137 L HA -0.132 4.209 4.340 0.001 0.000 0.208 137 L C 2.187 179.090 176.870 0.054 0.000 1.077 137 L CA 0.888 55.741 54.840 0.022 0.000 0.747 137 L CB -0.436 41.562 42.059 -0.103 0.000 0.896 137 L HN 0.133 nan 8.230 nan 0.000 0.432 138 L N -1.028 120.208 121.223 0.020 0.000 2.056 138 L HA -0.230 4.111 4.340 0.001 0.000 0.207 138 L C 2.525 179.424 176.870 0.048 0.000 1.078 138 L CA 0.612 55.454 54.840 0.003 0.000 0.749 138 L CB -0.458 41.565 42.059 -0.059 0.000 0.901 138 L HN 0.239 nan 8.230 nan 0.000 0.433 139 L N 0.279 121.566 121.223 0.107 0.000 2.042 139 L HA -0.177 4.163 4.340 0.001 0.000 0.210 139 L C 2.634 179.574 176.870 0.116 0.000 1.076 139 L CA 2.047 56.932 54.840 0.076 0.000 0.749 139 L CB -0.835 41.245 42.059 0.035 0.000 0.893 139 L HN 0.172 nan 8.230 nan 0.000 0.432 140 A N -1.222 121.777 122.820 0.299 0.000 1.902 140 A HA -0.244 4.077 4.320 0.001 0.000 0.217 140 A C 2.351 180.025 177.584 0.149 0.000 1.181 140 A CA 2.365 54.590 52.037 0.314 0.000 0.623 140 A CB -1.377 17.786 19.000 0.271 0.000 0.818 140 A HN 0.619 nan 8.150 nan 0.000 0.443 141 T N -1.584 113.026 114.554 0.095 0.000 2.929 141 T HA -0.081 4.269 4.350 0.001 0.000 0.271 141 T C 1.285 176.003 174.700 0.030 0.000 1.085 141 T CA 1.648 63.779 62.100 0.053 0.000 1.125 141 T CB -0.846 68.040 68.868 0.029 0.000 0.874 141 T HN 0.896 nan 8.240 nan 0.000 0.494 142 V N -2.404 117.520 119.914 0.017 0.000 3.444 142 V HA 0.724 4.844 4.120 0.001 0.000 0.308 142 V C 1.460 177.561 176.094 0.011 0.000 1.371 142 V CA -0.071 62.222 62.300 -0.010 0.000 1.141 142 V CB -0.887 30.899 31.823 -0.063 0.000 1.037 142 V HN 0.752 nan 8.190 nan 0.000 0.433 143 G N -1.028 107.795 108.800 0.039 0.000 2.130 143 G HA2 0.233 4.193 3.960 0.001 0.000 0.216 143 G HA3 0.233 4.193 3.960 0.001 0.000 0.216 143 G C 1.089 176.005 174.900 0.027 0.000 0.999 143 G CA 0.075 45.204 45.100 0.048 0.000 0.686 143 G HN 2.283 nan 8.290 nan 0.000 0.515 144 G N -0.833 107.961 108.800 -0.009 0.000 2.750 144 G HA2 0.040 4.000 3.960 0.001 0.000 0.228 144 G HA3 0.040 4.000 3.960 0.001 0.000 0.228 144 G C -0.751 173.938 174.900 -0.352 0.000 1.367 144 G CA 0.307 45.261 45.100 -0.243 0.000 0.871 144 G HN 0.620 nan 8.290 nan 0.000 0.560 145 P HA -0.071 nan 4.420 nan 0.000 0.216 145 P C 2.270 179.454 177.300 -0.192 0.000 1.153 145 P CA 3.214 66.066 63.100 -0.412 0.000 0.858 145 P CB -0.155 31.253 31.700 -0.486 0.000 0.789 146 A N -0.422 122.322 122.820 -0.127 0.000 1.898 146 A HA -0.053 4.267 4.320 0.001 0.000 0.216 146 A C 2.482 180.055 177.584 -0.019 0.000 1.181 146 A CA 1.980 53.986 52.037 -0.052 0.000 0.620 146 A CB -1.818 17.171 19.000 -0.018 0.000 0.819 146 A HN 0.281 nan 8.150 nan 0.000 0.442 147 G N -0.390 108.400 108.800 -0.017 0.000 2.408 147 G HA2 -0.103 3.857 3.960 0.001 0.000 0.217 147 G HA3 -0.103 3.857 3.960 0.001 0.000 0.217 147 G C 1.454 176.386 174.900 0.053 0.000 1.150 147 G CA 1.149 46.262 45.100 0.021 0.000 0.776 147 G HN 0.447 nan 8.290 nan 0.000 0.542 148 L N 0.983 122.216 121.223 0.017 0.000 2.093 148 L HA 0.059 4.400 4.340 0.001 0.000 0.208 148 L C 2.854 179.803 176.870 0.132 0.000 1.085 148 L CA 2.214 57.106 54.840 0.086 0.000 0.755 148 L CB -0.843 41.242 42.059 0.042 0.000 0.904 148 L HN 0.153 nan 8.230 nan 0.000 0.435 149 T N -0.263 114.319 114.554 0.046 0.000 2.788 149 T HA -0.131 4.220 4.350 0.001 0.000 0.268 149 T C 1.898 176.626 174.700 0.047 0.000 1.044 149 T CA 1.236 63.356 62.100 0.033 0.000 1.139 149 T CB -0.431 68.430 68.868 -0.011 0.000 0.867 149 T HN 0.502 nan 8.240 nan 0.000 0.454 150 A N 0.970 123.826 122.820 0.060 0.000 1.930 150 A HA 0.001 4.321 4.320 0.001 0.000 0.217 150 A C 1.981 179.619 177.584 0.090 0.000 1.175 150 A CA 1.167 53.239 52.037 0.059 0.000 0.627 150 A CB -0.881 18.154 19.000 0.060 0.000 0.815 150 A HN 0.505 nan 8.150 nan 0.000 0.443 151 F N 0.554 120.507 119.950 0.005 0.000 2.134 151 F HA -0.103 4.424 4.527 0.001 0.000 0.299 151 F C 1.783 177.593 175.800 0.016 0.000 1.097 151 F CA 1.532 59.540 58.000 0.014 0.000 1.264 151 F CB -0.318 38.694 39.000 0.020 0.000 1.001 151 F HN 0.137 nan 8.300 nan 0.000 0.479 152 L N 0.086 121.270 121.223 -0.065 0.000 2.046 152 L HA -0.214 4.126 4.340 0.001 0.000 0.208 152 L C 2.707 179.475 176.870 -0.169 0.000 1.077 152 L CA 1.078 55.824 54.840 -0.157 0.000 0.747 152 L CB -0.634 41.425 42.059 -0.000 0.000 0.896 152 L HN 0.005 nan 8.230 nan 0.000 0.432 153 R N -0.048 120.396 120.500 -0.095 0.000 2.096 153 R HA -0.149 4.191 4.340 0.001 0.000 0.235 153 R C 2.119 178.353 176.300 -0.109 0.000 1.127 153 R CA 1.136 57.189 56.100 -0.077 0.000 0.968 153 R CB -0.650 29.627 30.300 -0.038 0.000 0.861 153 R HN 0.553 nan 8.270 nan 0.000 0.440 154 Q N 0.460 120.172 119.800 -0.146 0.000 2.170 154 Q HA -0.076 4.264 4.340 0.001 0.000 0.203 154 Q C 1.890 177.770 176.000 -0.201 0.000 0.976 154 Q CA 1.300 57.015 55.803 -0.147 0.000 0.858 154 Q CB -0.082 28.583 28.738 -0.120 0.000 0.907 154 Q HN 0.482 nan 8.270 nan 0.000 0.433 155 I N -4.339 116.036 120.570 -0.325 0.000 3.810 155 I HA 0.358 4.528 4.170 0.001 0.000 0.322 155 I C 0.837 176.859 176.117 -0.157 0.000 1.288 155 I CA 0.551 61.689 61.300 -0.269 0.000 1.143 155 I CB 0.072 37.833 38.000 -0.399 0.000 1.012 155 I HN 0.160 nan 8.210 nan 0.000 0.423 156 G N 1.532 110.256 108.800 -0.126 0.000 2.141 156 G HA2 -0.272 3.688 3.960 0.001 0.000 0.242 156 G HA3 -0.272 3.688 3.960 0.001 0.000 0.242 156 G C -0.213 174.649 174.900 -0.062 0.000 0.982 156 G CA 0.267 45.321 45.100 -0.077 0.000 0.662 156 G HN 0.587 nan 8.290 nan 0.000 0.527 157 D N 0.488 120.843 120.400 -0.074 0.000 2.359 157 D HA 0.370 5.011 4.640 0.001 0.000 0.230 157 D C 0.770 177.048 176.300 -0.037 0.000 1.118 157 D CA -0.609 53.365 54.000 -0.043 0.000 0.844 157 D CB 0.159 40.938 40.800 -0.035 0.000 1.059 157 D HN 0.107 nan 8.370 nan 0.000 0.493 158 N N 2.896 121.580 118.700 -0.026 0.000 2.238 158 N HA 0.052 4.792 4.740 0.001 0.000 0.222 158 N C 0.813 176.312 175.510 -0.017 0.000 1.133 158 N CA 0.037 53.074 53.050 -0.023 0.000 0.854 158 N CB 1.538 40.011 38.487 -0.022 0.000 1.041 158 N HN 0.258 nan 8.380 nan 0.000 0.510 159 V N -0.282 119.625 119.914 -0.012 0.000 2.948 159 V HA 0.063 4.183 4.120 0.001 0.000 0.234 159 V C 0.793 176.882 176.094 -0.009 0.000 1.205 159 V CA 0.635 62.929 62.300 -0.010 0.000 1.234 159 V CB -0.033 31.789 31.823 -0.001 0.000 1.020 159 V HN 0.049 nan 8.190 nan 0.000 0.491 160 T N 4.331 118.886 114.554 0.003 0.000 2.934 160 T HA 0.327 4.678 4.350 0.001 0.000 0.306 160 T C -0.042 174.656 174.700 -0.003 0.000 1.042 160 T CA 0.344 62.449 62.100 0.008 0.000 1.145 160 T CB -0.034 68.856 68.868 0.036 0.000 0.982 160 T HN 0.623 nan 8.240 nan 0.000 0.544 161 R N 1.687 122.176 120.500 -0.019 0.000 2.584 161 R HA 0.714 5.054 4.340 0.001 0.000 0.276 161 R C -1.988 174.270 176.300 -0.070 0.000 1.046 161 R CA -1.123 54.955 56.100 -0.037 0.000 0.906 161 R CB 1.016 31.290 30.300 -0.044 0.000 1.215 161 R HN 0.415 nan 8.270 nan 0.000 0.449 162 L N 1.979 123.144 121.223 -0.096 0.000 2.322 162 L HA 0.458 4.798 4.340 0.001 0.000 0.281 162 L C -0.451 176.301 176.870 -0.196 0.000 1.014 162 L CA 0.086 54.813 54.840 -0.188 0.000 0.815 162 L CB 1.867 43.779 42.059 -0.244 0.000 1.247 162 L HN 0.862 nan 8.230 nan 0.000 0.421 163 D N 2.926 123.198 120.400 -0.214 0.000 2.457 163 D HA 0.181 4.822 4.640 0.001 0.000 0.254 163 D C 0.294 176.476 176.300 -0.198 0.000 1.097 163 D CA 0.151 54.049 54.000 -0.170 0.000 0.870 163 D CB 1.163 41.901 40.800 -0.104 0.000 1.253 163 D HN 0.439 nan 8.370 nan 0.000 0.500 164 R N -0.436 119.914 120.500 -0.251 0.000 2.950 164 R HA 0.471 4.811 4.340 0.001 0.000 0.253 164 R C -1.053 175.031 176.300 -0.360 0.000 1.168 164 R CA -0.790 55.199 56.100 -0.186 0.000 1.014 164 R CB 1.362 31.636 30.300 -0.043 0.000 1.228 164 R HN -0.150 nan 8.270 nan 0.000 0.487 165 W N -0.510 120.727 121.300 -0.105 0.000 2.298 165 W HA 0.408 5.068 4.660 0.001 0.000 0.358 165 W C 1.352 177.824 176.519 -0.077 0.000 1.241 165 W CA -0.099 57.194 57.345 -0.088 0.000 1.385 165 W CB 0.364 29.805 29.460 -0.032 0.000 1.225 165 W HN 0.790 nan 8.180 nan 0.000 0.654 166 A N 0.482 123.441 122.820 0.231 0.000 1.935 166 A HA -0.327 3.993 4.320 0.001 0.000 0.224 166 A C 1.787 179.464 177.584 0.156 0.000 1.324 166 A CA 3.350 55.515 52.037 0.215 0.000 0.686 166 A CB -1.477 17.684 19.000 0.269 0.000 0.837 166 A HN 0.713 nan 8.150 nan 0.000 0.481 167 T N -0.931 113.708 114.554 0.142 0.000 2.770 167 T HA -0.008 4.342 4.350 0.001 0.000 0.258 167 T C 1.784 176.528 174.700 0.074 0.000 1.039 167 T CA 1.478 63.640 62.100 0.103 0.000 1.143 167 T CB -0.321 68.600 68.868 0.088 0.000 0.866 167 T HN 0.574 nan 8.240 nan 0.000 0.428 168 E N 1.838 122.083 120.200 0.076 0.000 2.265 168 E HA -0.065 4.285 4.350 0.001 0.000 0.196 168 E C 1.934 178.543 176.600 0.015 0.000 0.996 168 E CA 0.458 56.888 56.400 0.050 0.000 0.832 168 E CB -0.693 29.047 29.700 0.068 0.000 0.756 168 E HN 0.559 nan 8.360 nan 0.000 0.491 169 L N -1.030 120.184 121.223 -0.015 0.000 2.551 169 L HA 0.080 4.420 4.340 0.001 0.000 0.228 169 L C 0.897 177.748 176.870 -0.031 0.000 1.153 169 L CA 1.223 56.021 54.840 -0.070 0.000 0.851 169 L CB -0.213 41.726 42.059 -0.199 0.000 0.959 169 L HN -0.063 nan 8.230 nan 0.000 0.451 170 N N 0.416 119.122 118.700 0.009 0.000 2.270 170 N HA -0.052 4.689 4.740 0.001 0.000 0.198 170 N C 1.350 176.873 175.510 0.021 0.000 1.117 170 N CA 0.365 53.432 53.050 0.028 0.000 0.845 170 N CB 0.248 38.764 38.487 0.049 0.000 0.980 170 N HN 0.634 nan 8.380 nan 0.000 0.486 171 E N 1.528 121.734 120.200 0.010 0.000 2.160 171 E HA -0.094 4.256 4.350 0.001 0.000 0.195 171 E C 0.228 176.832 176.600 0.006 0.000 0.991 171 E CA 0.679 57.084 56.400 0.009 0.000 0.810 171 E CB -0.029 29.674 29.700 0.004 0.000 0.742 171 E HN 0.251 nan 8.360 nan 0.000 0.466 172 A N 0.338 123.158 122.820 -0.000 0.000 2.415 172 A HA -0.203 4.118 4.320 0.001 0.000 0.292 172 A C 0.049 177.628 177.584 -0.009 0.000 1.452 172 A CA 0.529 52.564 52.037 -0.003 0.000 0.750 172 A CB -2.255 16.756 19.000 0.018 0.000 1.099 172 A HN 0.338 nan 8.150 nan 0.000 0.391 173 L N 0.243 121.456 121.223 -0.017 0.000 2.416 173 L HA 0.287 4.627 4.340 0.001 0.000 0.272 173 L C -1.693 175.159 176.870 -0.030 0.000 1.161 173 L CA -1.868 52.961 54.840 -0.018 0.000 0.845 173 L CB 0.411 42.459 42.059 -0.018 0.000 1.119 173 L HN 0.212 nan 8.230 nan 0.000 0.464 174 P HA 0.014 nan 4.420 nan 0.000 0.264 174 P C 0.699 177.971 177.300 -0.047 0.000 1.193 174 P CA 0.664 63.741 63.100 -0.038 0.000 0.763 174 P CB 0.678 32.361 31.700 -0.028 0.000 0.810 175 G N 2.026 110.787 108.800 -0.065 0.000 2.168 175 G HA2 -0.253 3.707 3.960 0.001 0.000 0.263 175 G HA3 -0.253 3.707 3.960 0.001 0.000 0.263 175 G C 0.115 174.978 174.900 -0.063 0.000 0.977 175 G CA 0.114 45.174 45.100 -0.067 0.000 0.659 175 G HN 0.644 nan 8.290 nan 0.000 0.533 176 D N 0.348 120.712 120.400 -0.060 0.000 2.347 176 D HA 0.655 5.296 4.640 0.001 0.000 0.235 176 D C 1.284 177.544 176.300 -0.066 0.000 1.149 176 D CA 0.322 54.289 54.000 -0.054 0.000 0.850 176 D CB 0.791 41.565 40.800 -0.043 0.000 1.061 176 D HN 0.345 nan 8.370 nan 0.000 0.487 177 A N 5.014 127.796 122.820 -0.063 0.000 2.206 177 A HA -0.008 4.312 4.320 0.001 0.000 0.211 177 A C 1.202 178.746 177.584 -0.066 0.000 1.158 177 A CA 0.251 52.247 52.037 -0.069 0.000 0.761 177 A CB -0.112 18.852 19.000 -0.061 0.000 0.801 177 A HN 0.545 nan 8.150 nan 0.000 0.473 178 R N 1.030 121.493 120.500 -0.061 0.000 2.623 178 R HA 0.146 4.486 4.340 0.001 0.000 0.271 178 R C -0.444 175.808 176.300 -0.081 0.000 1.043 178 R CA 0.358 56.417 56.100 -0.068 0.000 1.083 178 R CB 0.065 30.329 30.300 -0.060 0.000 0.974 178 R HN 0.354 nan 8.270 nan 0.000 0.436 179 D N 0.223 120.564 120.400 -0.099 0.000 2.772 179 D HA -0.153 4.488 4.640 0.001 0.000 0.233 179 D C -0.201 176.044 176.300 -0.091 0.000 1.143 179 D CA 1.724 55.653 54.000 -0.118 0.000 0.700 179 D CB -1.137 39.582 40.800 -0.135 0.000 1.076 179 D HN 0.738 nan 8.370 nan 0.000 0.430 180 T N -3.836 110.669 114.554 -0.081 0.000 2.942 180 T HA 0.727 5.078 4.350 0.001 0.000 0.289 180 T C 0.135 174.796 174.700 -0.066 0.000 1.044 180 T CA -0.478 61.570 62.100 -0.086 0.000 1.023 180 T CB 3.397 72.211 68.868 -0.089 0.000 1.123 180 T HN 0.038 nan 8.240 nan 0.000 0.512 181 T N -0.092 114.411 114.554 -0.084 0.000 2.696 181 T HA 0.781 5.132 4.350 0.001 0.000 0.291 181 T C -1.076 173.629 174.700 0.008 0.000 1.095 181 T CA -0.275 61.807 62.100 -0.030 0.000 1.026 181 T CB 1.465 70.334 68.868 0.001 0.000 1.390 181 T HN 1.230 nan 8.240 nan 0.000 0.513 182 T N -0.207 114.390 114.554 0.073 0.000 2.907 182 T HA 0.592 4.942 4.350 0.001 0.000 0.292 182 T C -2.318 172.488 174.700 0.178 0.000 1.043 182 T CA -1.747 60.445 62.100 0.152 0.000 1.003 182 T CB 1.506 70.438 68.868 0.106 0.000 1.084 182 T HN 0.258 nan 8.240 nan 0.000 0.483 183 P HA -0.078 nan 4.420 nan 0.000 0.216 183 P C 1.688 179.060 177.300 0.121 0.000 1.153 183 P CA 1.778 64.985 63.100 0.178 0.000 0.858 183 P CB -0.209 31.552 31.700 0.101 0.000 0.789 184 A N -0.888 121.987 122.820 0.093 0.000 1.902 184 A HA -0.170 4.150 4.320 0.001 0.000 0.217 184 A C 2.349 179.970 177.584 0.061 0.000 1.181 184 A CA 2.215 54.290 52.037 0.063 0.000 0.623 184 A CB -1.494 17.533 19.000 0.046 0.000 0.818 184 A HN 0.125 nan 8.150 nan 0.000 0.443 185 S N -0.971 114.769 115.700 0.067 0.000 2.368 185 S HA -0.153 4.317 4.470 0.001 0.000 0.224 185 S C 1.997 176.642 174.600 0.074 0.000 1.029 185 S CA 1.778 60.012 58.200 0.056 0.000 0.988 185 S CB -0.325 62.903 63.200 0.047 0.000 0.838 185 S HN 0.572 nan 8.310 nan 0.000 0.462 186 M N 2.418 122.086 119.600 0.113 0.000 2.117 186 M HA 0.057 4.537 4.480 0.001 0.000 0.262 186 M C 1.950 178.313 176.300 0.105 0.000 1.065 186 M CA 1.434 56.816 55.300 0.138 0.000 1.114 186 M CB -0.884 31.860 32.600 0.239 0.000 1.361 186 M HN 0.235 nan 8.290 nan 0.000 0.408 187 A N -0.252 122.620 122.820 0.088 0.000 1.877 187 A HA 0.073 4.393 4.320 0.001 0.000 0.216 187 A C 2.387 180.001 177.584 0.050 0.000 1.186 187 A CA 2.057 54.131 52.037 0.061 0.000 0.620 187 A CB -1.470 17.559 19.000 0.047 0.000 0.822 187 A HN 0.638 nan 8.150 nan 0.000 0.443 188 A N -1.190 121.656 122.820 0.043 0.000 1.902 188 A HA -0.088 4.232 4.320 0.001 0.000 0.217 188 A C 2.306 179.909 177.584 0.030 0.000 1.181 188 A CA 2.311 54.365 52.037 0.029 0.000 0.623 188 A CB -1.229 17.783 19.000 0.020 0.000 0.818 188 A HN 0.420 nan 8.150 nan 0.000 0.443 189 T N -0.096 114.483 114.554 0.041 0.000 2.777 189 T HA -0.101 4.250 4.350 0.001 0.000 0.266 189 T C 1.823 176.562 174.700 0.065 0.000 1.040 189 T CA 1.443 63.569 62.100 0.044 0.000 1.141 189 T CB -0.318 68.584 68.868 0.057 0.000 0.868 189 T HN 0.299 nan 8.240 nan 0.000 0.444 190 L N 1.433 122.701 121.223 0.075 0.000 2.046 190 L HA 0.030 4.370 4.340 0.001 0.000 0.208 190 L C 2.481 179.389 176.870 0.063 0.000 1.077 190 L CA 1.761 56.649 54.840 0.080 0.000 0.747 190 L CB -0.532 41.575 42.059 0.079 0.000 0.896 190 L HN 0.078 nan 8.230 nan 0.000 0.432 191 R N -0.513 120.015 120.500 0.047 0.000 2.081 191 R HA -0.185 4.156 4.340 0.001 0.000 0.235 191 R C 2.295 178.614 176.300 0.032 0.000 1.131 191 R CA 1.679 57.799 56.100 0.034 0.000 0.960 191 R CB -0.117 30.196 30.300 0.023 0.000 0.856 191 R HN 0.341 nan 8.270 nan 0.000 0.436 192 K N 0.215 120.633 120.400 0.030 0.000 2.057 192 K HA -0.128 4.192 4.320 0.001 0.000 0.207 192 K C 2.092 178.719 176.600 0.045 0.000 1.049 192 K CA 1.581 57.882 56.287 0.024 0.000 0.931 192 K CB -0.130 32.373 32.500 0.004 0.000 0.714 192 K HN 0.216 nan 8.250 nan 0.000 0.440 193 L N 0.565 121.831 121.223 0.071 0.000 2.093 193 L HA -0.143 4.197 4.340 0.001 0.000 0.208 193 L C 2.152 179.070 176.870 0.079 0.000 1.085 193 L CA 0.950 55.852 54.840 0.104 0.000 0.755 193 L CB -0.258 41.889 42.059 0.146 0.000 0.904 193 L HN 0.159 nan 8.230 nan 0.000 0.435 194 L N -1.070 120.191 121.223 0.063 0.000 2.270 194 L HA -0.031 4.309 4.340 0.001 0.000 0.210 194 L C 2.093 178.979 176.870 0.027 0.000 1.104 194 L CA 1.379 56.246 54.840 0.046 0.000 0.804 194 L CB -0.264 41.822 42.059 0.046 0.000 0.937 194 L HN 0.416 nan 8.230 nan 0.000 0.450 195 T N -6.430 108.138 114.554 0.024 0.000 3.046 195 T HA 0.009 4.359 4.350 0.001 0.000 0.270 195 T C 1.518 176.224 174.700 0.011 0.000 0.920 195 T CA 0.394 62.502 62.100 0.012 0.000 0.874 195 T CB -0.016 68.855 68.868 0.005 0.000 1.214 195 T HN 0.149 nan 8.240 nan 0.000 0.536 196 S N 1.416 117.125 115.700 0.016 0.000 2.607 196 S HA 0.073 4.543 4.470 0.001 0.000 0.224 196 S C 1.080 175.687 174.600 0.012 0.000 0.969 196 S CA 0.438 58.645 58.200 0.011 0.000 0.927 196 S CB -0.677 62.529 63.200 0.009 0.000 0.772 196 S HN 0.634 nan 8.310 nan 0.000 0.533 197 Q N -0.754 119.056 119.800 0.016 0.000 2.465 197 Q HA -0.227 4.114 4.340 0.001 0.000 0.248 197 Q C 1.158 177.172 176.000 0.024 0.000 0.819 197 Q CA 1.032 56.845 55.803 0.017 0.000 1.219 197 Q CB -1.526 27.217 28.738 0.010 0.000 1.472 197 Q HN 0.621 nan 8.270 nan 0.000 0.630 198 R N 0.083 120.602 120.500 0.033 0.000 2.073 198 R HA 0.077 4.418 4.340 0.001 0.000 0.229 198 R C 0.851 177.190 176.300 0.065 0.000 1.120 198 R CA 0.811 56.938 56.100 0.045 0.000 0.967 198 R CB 0.134 30.461 30.300 0.046 0.000 0.862 198 R HN 0.204 nan 8.270 nan 0.000 0.436 199 L N 1.285 122.549 121.223 0.069 0.000 2.399 199 L HA 0.156 4.497 4.340 0.001 0.000 0.266 199 L C 0.747 177.638 176.870 0.035 0.000 1.114 199 L CA -0.637 54.242 54.840 0.065 0.000 0.804 199 L CB 1.470 43.571 42.059 0.070 0.000 1.146 199 L HN 0.199 nan 8.230 nan 0.000 0.451 200 S N 1.164 116.879 115.700 0.024 0.000 2.587 200 S HA 0.151 4.622 4.470 0.001 0.000 0.260 200 S C 1.124 175.723 174.600 -0.002 0.000 1.353 200 S CA -0.055 58.151 58.200 0.009 0.000 0.995 200 S CB 1.152 64.354 63.200 0.004 0.000 0.912 200 S HN 0.710 nan 8.310 nan 0.000 0.568 201 A N 1.182 123.997 122.820 -0.008 0.000 1.877 201 A HA -0.109 4.212 4.320 0.001 0.000 0.216 201 A C 2.342 179.907 177.584 -0.032 0.000 1.186 201 A CA 1.668 53.696 52.037 -0.016 0.000 0.620 201 A CB -0.888 18.103 19.000 -0.015 0.000 0.822 201 A HN 0.919 nan 8.150 nan 0.000 0.443 202 R N -0.468 120.010 120.500 -0.036 0.000 2.081 202 R HA -0.089 4.251 4.340 0.001 0.000 0.235 202 R C 2.360 178.608 176.300 -0.087 0.000 1.131 202 R CA 1.645 57.710 56.100 -0.059 0.000 0.960 202 R CB -0.244 30.025 30.300 -0.052 0.000 0.856 202 R HN 0.504 nan 8.270 nan 0.000 0.436 203 S N 0.504 116.166 115.700 -0.063 0.000 2.383 203 S HA -0.128 4.342 4.470 0.001 0.000 0.227 203 S C 1.758 176.314 174.600 -0.073 0.000 1.026 203 S CA 0.982 59.138 58.200 -0.073 0.000 0.981 203 S CB -0.051 63.138 63.200 -0.018 0.000 0.818 203 S HN 0.416 nan 8.310 nan 0.000 0.472 204 Q N 0.570 120.348 119.800 -0.038 0.000 2.084 204 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 204 Q C 2.367 178.335 176.000 -0.052 0.000 0.978 204 Q CA 1.154 56.944 55.803 -0.021 0.000 0.844 204 Q CB -0.134 28.601 28.738 -0.006 0.000 0.898 204 Q HN 0.452 nan 8.270 nan 0.000 0.426 205 R N 0.095 120.548 120.500 -0.077 0.000 2.092 205 R HA -0.173 4.167 4.340 0.001 0.000 0.231 205 R C 2.284 178.476 176.300 -0.179 0.000 1.119 205 R CA 1.363 57.406 56.100 -0.094 0.000 0.970 205 R CB -0.156 30.093 30.300 -0.084 0.000 0.864 205 R HN 0.152 nan 8.270 nan 0.000 0.440 206 Q N 1.057 120.688 119.800 -0.282 0.000 2.079 206 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 206 Q C 1.900 177.510 176.000 -0.650 0.000 0.974 206 Q CA 1.335 56.789 55.803 -0.582 0.000 0.840 206 Q CB -0.240 28.074 28.738 -0.707 0.000 0.898 206 Q HN 0.234 nan 8.270 nan 0.000 0.430 207 L N -0.174 120.871 121.223 -0.295 0.000 2.046 207 L HA -0.083 4.258 4.340 0.001 0.000 0.208 207 L C 2.065 178.976 176.870 0.068 0.000 1.077 207 L CA 1.599 56.449 54.840 0.016 0.000 0.747 207 L CB -0.896 41.225 42.059 0.104 0.000 0.896 207 L HN 0.475 nan 8.230 nan 0.000 0.432 208 L N -0.661 120.567 121.223 0.009 0.000 2.017 208 L HA -0.214 4.127 4.340 0.001 0.000 0.208 208 L C 2.507 179.414 176.870 0.062 0.000 1.073 208 L CA 1.992 56.870 54.840 0.063 0.000 0.745 208 L CB -0.931 41.160 42.059 0.053 0.000 0.894 208 L HN 0.434 nan 8.230 nan 0.000 0.432 209 Q N -1.074 118.702 119.800 -0.039 0.000 2.124 209 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 209 Q C 1.956 177.991 176.000 0.058 0.000 0.977 209 Q CA 1.970 57.749 55.803 -0.040 0.000 0.850 209 Q CB -0.498 28.151 28.738 -0.148 0.000 0.901 209 Q HN 0.599 nan 8.270 nan 0.000 0.429 210 W N -0.021 121.286 121.300 0.012 0.000 2.338 210 W HA -0.134 4.526 4.660 0.001 0.000 0.304 210 W C 2.029 178.550 176.519 0.004 0.000 1.212 210 W CA 0.992 58.338 57.345 0.001 0.000 1.264 210 W CB -0.873 28.582 29.460 -0.008 0.000 1.142 210 W HN 0.325 nan 8.180 nan 0.000 0.512 211 M N -0.582 119.163 119.600 0.242 0.000 2.132 211 M HA -0.177 4.303 4.480 0.001 0.000 0.263 211 M C 1.926 178.285 176.300 0.098 0.000 1.065 211 M CA 1.215 56.605 55.300 0.150 0.000 1.122 211 M CB -0.950 31.739 32.600 0.147 0.000 1.365 211 M HN -0.300 nan 8.290 nan 0.000 0.411 212 V N 0.326 120.290 119.914 0.083 0.000 2.490 212 V HA -0.253 3.867 4.120 0.001 0.000 0.250 212 V C 1.165 177.258 176.094 -0.001 0.000 1.061 212 V CA 1.668 63.966 62.300 -0.004 0.000 1.064 212 V CB -0.646 31.163 31.823 -0.023 0.000 0.670 212 V HN 0.389 nan 8.190 nan 0.000 0.461 213 D N -0.352 120.083 120.400 0.057 0.000 2.328 213 D HA 0.039 4.679 4.640 0.001 0.000 0.226 213 D C 0.545 176.877 176.300 0.053 0.000 1.066 213 D CA 0.095 54.130 54.000 0.059 0.000 0.861 213 D CB -0.330 40.535 40.800 0.109 0.000 0.912 213 D HN 0.474 nan 8.370 nan 0.000 0.521 214 D N 0.671 121.097 120.400 0.045 0.000 2.520 214 D HA -0.073 4.568 4.640 0.001 0.000 0.243 214 D C 1.244 177.556 176.300 0.020 0.000 1.160 214 D CA 0.222 54.240 54.000 0.031 0.000 0.877 214 D CB 0.718 41.534 40.800 0.026 0.000 1.150 214 D HN -0.201 nan 8.370 nan 0.000 0.494 215 R N 3.113 123.627 120.500 0.024 0.000 2.223 215 R HA 0.047 4.387 4.340 0.001 0.000 0.198 215 R C 1.718 178.032 176.300 0.024 0.000 0.984 215 R CA 0.181 56.294 56.100 0.023 0.000 1.018 215 R CB -0.326 29.992 30.300 0.030 0.000 0.945 215 R HN 0.384 nan 8.270 nan 0.000 0.479 216 V N 0.692 120.622 119.914 0.027 0.000 2.323 216 V HA -0.103 4.017 4.120 0.001 0.000 0.244 216 V C 2.064 178.163 176.094 0.008 0.000 1.041 216 V CA 2.224 64.537 62.300 0.023 0.000 1.025 216 V CB -0.323 31.514 31.823 0.024 0.000 0.656 216 V HN 0.320 nan 8.190 nan 0.000 0.451 217 A N -1.003 121.819 122.820 0.004 0.000 2.312 217 A HA 0.426 4.746 4.320 0.001 0.000 0.215 217 A C 2.072 179.652 177.584 -0.008 0.000 1.256 217 A CA 0.864 52.899 52.037 -0.004 0.000 0.966 217 A CB -0.312 18.685 19.000 -0.006 0.000 1.053 217 A HN 0.419 nan 8.150 nan 0.000 0.510 218 G N 1.689 110.485 108.800 -0.007 0.000 2.514 218 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 218 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 218 G C -0.256 174.630 174.900 -0.024 0.000 1.198 218 G CA 1.656 46.745 45.100 -0.018 0.000 0.780 218 G HN 0.439 nan 8.290 nan 0.000 0.565 219 P HA -0.078 nan 4.420 nan 0.000 0.215 219 P C 2.052 179.341 177.300 -0.019 0.000 1.153 219 P CA 0.659 63.747 63.100 -0.019 0.000 0.853 219 P CB -0.117 31.577 31.700 -0.010 0.000 0.788 220 L N -0.674 120.539 121.223 -0.016 0.000 2.017 220 L HA -0.147 4.193 4.340 0.001 0.000 0.208 220 L C 2.175 179.030 176.870 -0.025 0.000 1.073 220 L CA 1.801 56.630 54.840 -0.018 0.000 0.745 220 L CB -1.232 40.817 42.059 -0.015 0.000 0.894 220 L HN -0.119 nan 8.230 nan 0.000 0.432 221 I N -0.743 119.811 120.570 -0.026 0.000 2.226 221 I HA -0.310 3.860 4.170 0.001 0.000 0.245 221 I C 2.616 178.712 176.117 -0.035 0.000 1.100 221 I CA 1.267 62.548 61.300 -0.032 0.000 1.374 221 I CB -0.347 37.639 38.000 -0.025 0.000 1.057 221 I HN 0.254 nan 8.210 nan 0.000 0.413 222 R N 0.546 121.027 120.500 -0.031 0.000 2.120 222 R HA -0.149 4.192 4.340 0.001 0.000 0.234 222 R C 2.500 178.785 176.300 -0.026 0.000 1.123 222 R CA 1.714 57.797 56.100 -0.028 0.000 0.975 222 R CB -0.471 29.809 30.300 -0.033 0.000 0.866 222 R HN 0.480 nan 8.270 nan 0.000 0.446 223 S N 0.419 116.103 115.700 -0.026 0.000 2.442 223 S HA -0.081 4.389 4.470 0.001 0.000 0.236 223 S C 1.879 176.460 174.600 -0.032 0.000 1.007 223 S CA 1.204 59.389 58.200 -0.025 0.000 0.965 223 S CB -0.135 63.052 63.200 -0.021 0.000 0.773 223 S HN 0.267 nan 8.310 nan 0.000 0.504 224 V N -2.127 117.761 119.914 -0.043 0.000 3.528 224 V HA 0.510 4.630 4.120 0.001 0.000 0.294 224 V C 0.420 176.462 176.094 -0.086 0.000 1.404 224 V CA -0.524 61.740 62.300 -0.059 0.000 1.065 224 V CB -0.597 31.188 31.823 -0.062 0.000 0.904 224 V HN 0.358 nan 8.190 nan 0.000 0.435 225 L N 2.047 123.223 121.223 -0.079 0.000 2.371 225 L HA 0.484 4.824 4.340 0.001 0.000 0.272 225 L C -1.956 174.874 176.870 -0.067 0.000 1.124 225 L CA -1.582 53.189 54.840 -0.116 0.000 0.816 225 L CB 1.128 43.154 42.059 -0.055 0.000 1.129 225 L HN 0.122 nan 8.230 nan 0.000 0.448 226 P HA 0.071 nan 4.420 nan 0.000 0.270 226 P C -0.701 176.704 177.300 0.175 0.000 1.223 226 P CA -0.381 62.732 63.100 0.022 0.000 0.785 226 P CB 0.526 32.234 31.700 0.013 0.000 0.923 227 A N 1.598 124.492 122.820 0.124 0.000 2.531 227 A HA 0.407 4.727 4.320 0.001 0.000 0.236 227 A C 1.479 179.148 177.584 0.141 0.000 1.062 227 A CA 0.816 52.915 52.037 0.103 0.000 0.760 227 A CB -1.306 17.724 19.000 0.049 0.000 0.995 227 A HN 0.896 nan 8.150 nan 0.000 0.501 228 G N 0.025 108.860 108.800 0.059 0.000 2.195 228 G HA2 -0.225 3.736 3.960 0.001 0.000 0.246 228 G HA3 -0.225 3.736 3.960 0.001 0.000 0.246 228 G C -0.208 174.579 174.900 -0.188 0.000 0.984 228 G CA 0.250 45.306 45.100 -0.074 0.000 0.633 228 G HN 0.801 nan 8.290 nan 0.000 0.525 229 W N 0.617 121.874 121.300 -0.072 0.000 2.391 229 W HA 0.716 5.377 4.660 0.001 0.000 0.311 229 W C 0.407 176.928 176.519 0.002 0.000 1.087 229 W CA -1.399 55.901 57.345 -0.075 0.000 1.209 229 W CB 0.542 29.924 29.460 -0.131 0.000 1.273 229 W HN 0.156 nan 8.180 nan 0.000 0.482 230 F N 5.455 125.431 119.950 0.044 0.000 2.443 230 F HA 0.514 5.042 4.527 0.001 0.000 0.353 230 F C -0.391 175.458 175.800 0.082 0.000 1.101 230 F CA -0.484 57.538 58.000 0.036 0.000 1.226 230 F CB 0.384 39.379 39.000 -0.009 0.000 1.140 230 F HN 0.202 nan 8.300 nan 0.000 0.557 231 I N 5.357 125.822 120.570 -0.174 0.000 2.656 231 I HA 0.737 4.907 4.170 0.001 0.000 0.292 231 I C -1.623 174.388 176.117 -0.178 0.000 1.144 231 I CA -0.456 60.856 61.300 0.021 0.000 1.038 231 I CB 1.772 39.784 38.000 0.019 0.000 1.244 231 I HN 0.724 nan 8.210 nan 0.000 0.420 232 A N 4.821 127.709 122.820 0.112 0.000 2.486 232 A HA 0.885 5.206 4.320 0.001 0.000 0.300 232 A C -1.683 175.972 177.584 0.118 0.000 1.048 232 A CA -0.125 51.972 52.037 0.101 0.000 0.696 232 A CB 1.321 20.483 19.000 0.270 0.000 1.278 232 A HN 0.898 nan 8.150 nan 0.000 0.405 233 D N -0.265 120.181 120.400 0.076 0.000 2.710 233 D HA 0.595 5.236 4.640 0.001 0.000 0.276 233 D C -1.097 175.229 176.300 0.044 0.000 1.267 233 D CA -0.616 53.420 54.000 0.059 0.000 0.772 233 D CB 1.030 41.851 40.800 0.035 0.000 1.299 233 D HN 0.431 nan 8.370 nan 0.000 0.421 234 K N 0.215 120.633 120.400 0.030 0.000 2.535 234 K HA 0.626 4.946 4.320 0.001 0.000 0.250 234 K C -1.260 175.345 176.600 0.009 0.000 0.948 234 K CA -0.307 55.991 56.287 0.019 0.000 0.796 234 K CB 1.861 34.372 32.500 0.017 0.000 1.216 234 K HN 0.686 nan 8.250 nan 0.000 0.432 235 T N -0.230 114.330 114.554 0.009 0.000 2.948 235 T HA 0.920 5.270 4.350 0.001 0.000 0.285 235 T C 0.160 174.883 174.700 0.037 0.000 1.019 235 T CA -0.712 61.394 62.100 0.010 0.000 1.013 235 T CB 1.748 70.615 68.868 -0.000 0.000 1.117 235 T HN 0.605 nan 8.240 nan 0.000 0.533 236 G N -0.999 107.835 108.800 0.057 0.000 2.692 236 G HA2 0.770 4.730 3.960 0.001 0.000 0.291 236 G HA3 0.770 4.730 3.960 0.001 0.000 0.291 236 G C -1.659 173.290 174.900 0.082 0.000 1.423 236 G CA -0.586 44.567 45.100 0.089 0.000 0.843 236 G HN 1.165 nan 8.290 nan 0.000 0.486 237 A N -0.914 121.950 122.820 0.073 0.000 2.572 237 A HA 1.018 5.338 4.320 0.001 0.000 0.295 237 A C -0.063 177.558 177.584 0.061 0.000 1.072 237 A CA 0.052 52.125 52.037 0.059 0.000 0.691 237 A CB 1.860 20.872 19.000 0.021 0.000 1.291 237 A HN 2.178 nan 8.150 nan 0.000 0.404 241 R N 0.221 120.738 120.500 0.027 0.000 3.516 241 R HA -0.258 4.082 4.340 0.001 0.000 0.271 241 R C 0.876 177.202 176.300 0.042 0.000 1.098 241 R CA 1.265 57.382 56.100 0.029 0.000 0.732 241 R CB -1.904 28.410 30.300 0.023 0.000 1.152 241 R HN 1.004 nan 8.270 nan 0.000 0.455 242 G N -1.968 106.859 108.800 0.044 0.000 2.184 242 G HA2 -0.323 3.638 3.960 0.001 0.000 0.264 242 G HA3 -0.323 3.638 3.960 0.001 0.000 0.264 242 G C 0.358 175.304 174.900 0.076 0.000 0.975 242 G CA 0.269 45.402 45.100 0.054 0.000 0.642 242 G HN 0.961 nan 8.290 nan 0.000 0.536 243 A N -0.392 122.478 122.820 0.084 0.000 2.565 243 A HA 0.634 4.954 4.320 0.001 0.000 0.237 243 A C 0.649 178.302 177.584 0.116 0.000 1.053 243 A CA 1.642 53.750 52.037 0.119 0.000 0.755 243 A CB 0.309 19.374 19.000 0.108 0.000 0.980 243 A HN 1.373 nan 8.150 nan 0.000 0.506 244 R N 0.538 121.128 120.500 0.149 0.000 2.629 244 R HA 0.655 4.995 4.340 0.001 0.000 0.266 244 R C -0.498 175.892 176.300 0.150 0.000 1.051 244 R CA 0.487 56.657 56.100 0.116 0.000 0.895 244 R CB 1.731 32.074 30.300 0.071 0.000 1.246 244 R HN 1.536 nan 8.270 nan 0.000 0.459 245 G N 2.042 110.899 108.800 0.094 0.000 2.646 245 G HA2 0.597 4.557 3.960 0.001 0.000 0.291 245 G HA3 0.597 4.557 3.960 0.001 0.000 0.291 245 G C -1.863 172.967 174.900 -0.117 0.000 1.445 245 G CA -0.495 44.588 45.100 -0.027 0.000 0.814 245 G HN 0.646 nan 8.290 nan 0.000 0.495 246 I N 0.347 120.745 120.570 -0.286 0.000 2.722 246 I HA 0.611 4.781 4.170 0.001 0.000 0.292 246 I C -1.043 174.930 176.117 -0.239 0.000 1.267 246 I CA -1.163 60.028 61.300 -0.180 0.000 1.036 246 I CB 2.213 40.151 38.000 -0.104 0.000 1.281 246 I HN 0.627 nan 8.210 nan 0.000 0.423 247 V N 4.337 124.179 119.914 -0.121 0.000 2.448 247 V HA 1.034 5.155 4.120 0.001 0.000 0.295 247 V C -0.329 175.765 176.094 0.000 0.000 1.025 247 V CA -0.014 62.244 62.300 -0.069 0.000 0.859 247 V CB 0.818 32.638 31.823 -0.006 0.000 0.988 247 V HN 0.935 nan 8.190 nan 0.000 0.431 248 A N 4.960 127.796 122.820 0.026 0.000 2.594 248 A HA 0.920 5.241 4.320 0.001 0.000 0.291 248 A C -1.278 176.379 177.584 0.123 0.000 1.105 248 A CA -0.891 51.194 52.037 0.080 0.000 0.694 248 A CB 1.862 20.906 19.000 0.074 0.000 1.291 248 A HN 0.979 nan 8.150 nan 0.000 0.410 249 L N 0.927 122.263 121.223 0.190 0.000 2.341 249 L HA 0.767 5.108 4.340 0.001 0.000 0.278 249 L C -1.029 176.035 176.870 0.323 0.000 1.005 249 L CA -0.737 54.231 54.840 0.213 0.000 0.818 249 L CB 1.632 43.820 42.059 0.216 0.000 1.259 249 L HN 0.694 nan 8.230 nan 0.000 0.418 250 L N 2.269 123.666 121.223 0.291 0.000 2.466 250 L HA 1.006 5.346 4.340 0.001 0.000 0.258 250 L C -0.635 176.426 176.870 0.317 0.000 0.973 250 L CA 0.107 55.167 54.840 0.366 0.000 0.826 250 L CB 2.436 44.720 42.059 0.374 0.000 1.372 250 L HN 0.614 nan 8.230 nan 0.000 0.409 251 G N 2.799 111.712 108.800 0.187 0.000 2.377 251 G HA2 0.467 4.428 3.960 0.001 0.000 0.297 251 G HA3 0.467 4.428 3.960 0.001 0.000 0.297 251 G C -3.475 171.015 174.900 -0.684 0.000 1.547 251 G CA -0.527 44.452 45.100 -0.202 0.000 0.833 251 G HN 0.506 nan 8.290 nan 0.000 0.583 255 N N 0.985 119.597 118.700 -0.145 0.000 2.721 255 N HA -0.210 4.530 4.740 0.001 0.000 0.249 255 N C -0.200 175.375 175.510 0.108 0.000 1.072 255 N CA 1.269 54.340 53.050 0.035 0.000 0.710 255 N CB -0.467 38.041 38.487 0.034 0.000 0.993 255 N HN 0.584 nan 8.380 nan 0.000 0.547 256 K N 0.006 120.376 120.400 -0.051 0.000 2.318 256 K HA 0.598 4.918 4.320 0.001 0.000 0.249 256 K C -0.438 175.845 176.600 -0.529 0.000 0.942 256 K CA -0.496 55.654 56.287 -0.227 0.000 0.808 256 K CB 1.294 33.693 32.500 -0.168 0.000 1.189 256 K HN 0.026 nan 8.250 nan 0.000 0.428 257 A N 3.575 125.806 122.820 -0.981 0.000 2.990 257 A HA 0.062 4.382 4.320 0.001 0.000 0.282 257 A C 0.839 178.237 177.584 -0.310 0.000 1.688 257 A CA -0.064 51.411 52.037 -0.936 0.000 1.391 257 A CB -0.448 17.922 19.000 -1.050 0.000 1.112 257 A HN 1.023 nan 8.150 nan 0.000 0.588 258 E N 1.507 121.642 120.200 -0.108 0.000 2.072 258 E HA -0.043 4.308 4.350 0.001 0.000 0.190 258 E C 0.506 177.166 176.600 0.100 0.000 0.982 258 E CA 0.766 57.197 56.400 0.051 0.000 0.803 258 E CB 0.168 30.000 29.700 0.221 0.000 0.755 258 E HN 0.727 nan 8.360 nan 0.000 0.453 259 R N -0.032 120.580 120.500 0.187 0.000 2.795 259 R HA 0.465 4.806 4.340 0.001 0.000 0.275 259 R C -0.898 175.479 176.300 0.129 0.000 0.981 259 R CA -0.767 55.416 56.100 0.138 0.000 0.917 259 R CB 1.907 32.287 30.300 0.133 0.000 1.202 259 R HN 0.001 nan 8.270 nan 0.000 0.469 260 I N 2.065 122.679 120.570 0.074 0.000 2.395 260 I HA 0.235 4.405 4.170 0.001 0.000 0.289 260 I C -0.458 175.699 176.117 0.068 0.000 1.023 260 I CA -0.561 60.781 61.300 0.070 0.000 1.350 260 I CB 1.495 39.522 38.000 0.046 0.000 1.409 260 I HN 0.158 nan 8.210 nan 0.000 0.507 261 V N 7.440 127.397 119.914 0.072 0.000 2.483 261 V HA 0.394 4.514 4.120 0.001 0.000 0.297 261 V C -0.331 175.755 176.094 -0.012 0.000 1.027 261 V CA -0.635 61.692 62.300 0.045 0.000 0.855 261 V CB 2.050 33.923 31.823 0.083 0.000 0.995 261 V HN 0.361 nan 8.190 nan 0.000 0.424 262 V N 6.657 126.540 119.914 -0.052 0.000 2.444 262 V HA 0.581 4.702 4.120 0.001 0.000 0.294 262 V C -0.449 175.515 176.094 -0.218 0.000 1.022 262 V CA -0.332 61.874 62.300 -0.156 0.000 0.850 262 V CB 1.810 33.579 31.823 -0.090 0.000 0.992 262 V HN 0.717 nan 8.190 nan 0.000 0.426 263 I N 5.320 125.672 120.570 -0.363 0.000 2.499 263 I HA 0.522 4.692 4.170 0.001 0.000 0.288 263 I C -1.328 174.491 176.117 -0.496 0.000 1.048 263 I CA -0.515 60.599 61.300 -0.309 0.000 1.062 263 I CB 2.039 39.941 38.000 -0.164 0.000 1.238 263 I HN 0.485 nan 8.210 nan 0.000 0.426 264 Y N 5.882 126.011 120.300 -0.286 0.000 2.446 264 Y HA 0.696 5.246 4.550 0.001 0.000 0.345 264 Y C -0.455 175.306 175.900 -0.231 0.000 0.984 264 Y CA -0.883 57.034 58.100 -0.304 0.000 1.058 264 Y CB 2.158 40.293 38.460 -0.542 0.000 1.220 264 Y HN 0.249 nan 8.280 nan 0.000 0.455 265 L N 3.949 125.289 121.223 0.196 0.000 2.381 265 L HA 0.786 5.126 4.340 0.001 0.000 0.268 265 L C -0.764 176.303 176.870 0.328 0.000 0.997 265 L CA -1.043 53.940 54.840 0.238 0.000 0.818 265 L CB 2.453 44.598 42.059 0.143 0.000 1.310 265 L HN 0.698 nan 8.230 nan 0.000 0.416 266 R N 0.002 120.700 120.500 0.330 0.000 2.710 266 R HA 0.420 4.761 4.340 0.001 0.000 0.270 266 R C -1.424 174.956 176.300 0.133 0.000 1.021 266 R CA -0.857 55.374 56.100 0.218 0.000 0.889 266 R CB 1.499 31.915 30.300 0.192 0.000 1.243 266 R HN 0.591 nan 8.270 nan 0.000 0.464 267 D N 0.354 120.801 120.400 0.079 0.000 2.697 267 D HA -0.169 4.472 4.640 0.001 0.000 0.238 267 D C -0.944 175.391 176.300 0.059 0.000 1.152 267 D CA 1.958 55.989 54.000 0.051 0.000 0.666 267 D CB -0.643 40.174 40.800 0.028 0.000 1.037 267 D HN 0.645 nan 8.370 nan 0.000 0.423 268 T N -0.721 113.870 114.554 0.062 0.000 2.876 268 T HA 0.518 4.869 4.350 0.001 0.000 0.289 268 T C -2.181 172.544 174.700 0.041 0.000 1.014 268 T CA -1.664 60.469 62.100 0.055 0.000 0.986 268 T CB 2.455 71.362 68.868 0.064 0.000 1.021 268 T HN -0.212 nan 8.240 nan 0.000 0.458 269 P HA 0.317 nan 4.420 nan 0.000 0.262 269 P C 0.244 177.558 177.300 0.023 0.000 1.304 269 P CA -0.202 62.913 63.100 0.025 0.000 0.859 269 P CB -0.080 31.632 31.700 0.021 0.000 1.310 270 A N 1.175 124.011 122.820 0.026 0.000 2.425 270 A HA 0.376 4.697 4.320 0.001 0.000 0.242 270 A C 0.898 178.493 177.584 0.018 0.000 1.077 270 A CA -0.056 51.994 52.037 0.021 0.000 0.781 270 A CB -0.132 18.882 19.000 0.023 0.000 1.020 270 A HN 0.333 nan 8.150 nan 0.000 0.494 271 S N 1.751 117.459 115.700 0.013 0.000 2.576 271 S HA 0.118 4.588 4.470 0.001 0.000 0.272 271 S C 1.051 175.657 174.600 0.009 0.000 1.352 271 S CA 0.454 58.660 58.200 0.009 0.000 1.021 271 S CB 0.173 63.376 63.200 0.005 0.000 0.887 271 S HN 0.887 nan 8.310 nan 0.000 0.542 272 M N 2.625 122.228 119.600 0.006 0.000 2.108 272 M HA -0.035 4.446 4.480 0.001 0.000 0.261 272 M C 2.096 178.396 176.300 0.001 0.000 1.066 272 M CA 2.244 57.546 55.300 0.004 0.000 1.107 272 M CB -1.506 31.093 32.600 -0.002 0.000 1.356 272 M HN 0.941 nan 8.290 nan 0.000 0.406 273 A N -0.555 122.264 122.820 -0.002 0.000 1.908 273 A HA -0.211 4.109 4.320 0.001 0.000 0.218 273 A C 2.074 179.656 177.584 -0.004 0.000 1.181 273 A CA 2.129 54.163 52.037 -0.004 0.000 0.627 273 A CB -0.909 18.088 19.000 -0.005 0.000 0.818 273 A HN 0.684 nan 8.150 nan 0.000 0.445 274 E N -0.904 119.296 120.200 -0.000 0.000 2.152 274 E HA -0.125 4.225 4.350 0.001 0.000 0.192 274 E C 2.302 178.904 176.600 0.003 0.000 0.983 274 E CA 0.834 57.234 56.400 0.000 0.000 0.818 274 E CB -0.050 29.652 29.700 0.004 0.000 0.758 274 E HN 0.537 nan 8.360 nan 0.000 0.467 275 R N 0.544 121.049 120.500 0.008 0.000 2.075 275 R HA -0.044 4.296 4.340 0.001 0.000 0.232 275 R C 2.018 178.319 176.300 0.003 0.000 1.126 275 R CA 1.143 57.251 56.100 0.013 0.000 0.963 275 R CB -0.065 30.249 30.300 0.024 0.000 0.858 275 R HN 0.079 nan 8.270 nan 0.000 0.435 276 N N 0.757 119.456 118.700 -0.003 0.000 2.120 276 N HA -0.174 4.566 4.740 0.001 0.000 0.188 276 N C 1.666 177.165 175.510 -0.018 0.000 1.024 276 N CA 1.339 54.382 53.050 -0.011 0.000 0.852 276 N CB -0.144 38.335 38.487 -0.013 0.000 1.003 276 N HN 0.322 nan 8.380 nan 0.000 0.424 277 Q N 0.222 120.013 119.800 -0.016 0.000 2.124 277 Q HA -0.052 4.288 4.340 0.001 0.000 0.202 277 Q C 1.908 177.893 176.000 -0.024 0.000 0.977 277 Q CA 0.953 56.743 55.803 -0.021 0.000 0.850 277 Q CB 0.044 28.772 28.738 -0.017 0.000 0.901 277 Q HN 0.362 nan 8.270 nan 0.000 0.429 278 Q N 0.169 119.959 119.800 -0.017 0.000 2.119 278 Q HA -0.095 4.245 4.340 0.001 0.000 0.201 278 Q C 2.127 178.110 176.000 -0.027 0.000 0.972 278 Q CA 1.039 56.830 55.803 -0.020 0.000 0.847 278 Q CB -0.034 28.698 28.738 -0.009 0.000 0.903 278 Q HN 0.487 nan 8.270 nan 0.000 0.433 279 I N 0.628 121.183 120.570 -0.025 0.000 2.226 279 I HA -0.250 3.920 4.170 0.001 0.000 0.245 279 I C 2.372 178.464 176.117 -0.040 0.000 1.100 279 I CA 1.000 62.280 61.300 -0.033 0.000 1.374 279 I CB -0.438 37.542 38.000 -0.033 0.000 1.057 279 I HN 0.058 nan 8.210 nan 0.000 0.413 280 A N 0.988 123.784 122.820 -0.041 0.000 1.940 280 A HA -0.152 4.169 4.320 0.001 0.000 0.219 280 A C 2.429 179.977 177.584 -0.059 0.000 1.176 280 A CA 1.949 53.955 52.037 -0.053 0.000 0.631 280 A CB -1.422 17.547 19.000 -0.051 0.000 0.814 280 A HN 0.474 nan 8.150 nan 0.000 0.446 281 G N -0.082 108.688 108.800 -0.049 0.000 2.422 281 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 281 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 281 G C 1.506 176.377 174.900 -0.048 0.000 1.146 281 G CA 1.119 46.189 45.100 -0.049 0.000 0.769 281 G HN 0.494 nan 8.290 nan 0.000 0.547 282 I N 1.196 121.739 120.570 -0.045 0.000 2.252 282 I HA -0.058 4.112 4.170 0.001 0.000 0.245 282 I C 3.076 179.176 176.117 -0.029 0.000 1.102 282 I CA 0.954 62.231 61.300 -0.038 0.000 1.385 282 I CB -0.399 37.576 38.000 -0.041 0.000 1.064 282 I HN 0.233 nan 8.210 nan 0.000 0.414 283 G N 0.533 109.307 108.800 -0.042 0.000 2.440 283 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 283 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 283 G C 1.868 176.702 174.900 -0.109 0.000 1.154 283 G CA 0.858 45.925 45.100 -0.056 0.000 0.767 283 G HN 0.490 nan 8.290 nan 0.000 0.552 284 A N 1.213 123.961 122.820 -0.119 0.000 1.908 284 A HA 0.213 4.534 4.320 0.001 0.000 0.218 284 A C 2.833 180.338 177.584 -0.133 0.000 1.181 284 A CA 2.382 54.325 52.037 -0.156 0.000 0.627 284 A CB -0.833 18.096 19.000 -0.119 0.000 0.818 284 A HN 0.833 nan 8.150 nan 0.000 0.445 285 A N -0.328 122.460 122.820 -0.054 0.000 1.902 285 A HA -0.039 4.281 4.320 0.001 0.000 0.217 285 A C 2.176 179.800 177.584 0.065 0.000 1.181 285 A CA 1.515 53.568 52.037 0.028 0.000 0.623 285 A CB -0.595 18.445 19.000 0.066 0.000 0.818 285 A HN 0.481 nan 8.150 nan 0.000 0.443 286 L N -0.723 120.542 121.223 0.070 0.000 2.046 286 L HA -0.168 4.173 4.340 0.001 0.000 0.208 286 L C 2.487 179.536 176.870 0.299 0.000 1.077 286 L CA 1.248 56.207 54.840 0.197 0.000 0.747 286 L CB -0.507 41.700 42.059 0.246 0.000 0.896 286 L HN 0.368 nan 8.230 nan 0.000 0.432 287 I N -0.326 120.235 120.570 -0.015 0.000 2.179 287 I HA -0.269 3.902 4.170 0.001 0.000 0.242 287 I C 2.422 178.471 176.117 -0.114 0.000 1.088 287 I CA 1.374 62.475 61.300 -0.330 0.000 1.357 287 I CB -0.253 37.233 38.000 -0.858 0.000 1.051 287 I HN 0.257 nan 8.210 nan 0.000 0.409 288 E N -0.239 119.815 120.200 -0.244 0.000 2.204 288 E HA -0.148 4.203 4.350 0.001 0.000 0.194 288 E C 0.208 176.557 176.600 -0.418 0.000 0.989 288 E CA 0.813 56.969 56.400 -0.407 0.000 0.824 288 E CB 0.121 29.397 29.700 -0.706 0.000 0.756 288 E HN 0.541 nan 8.360 nan 0.000 0.477 289 H N -1.464 117.700 119.070 0.157 0.000 2.336 289 H HA 0.024 4.581 4.556 0.001 0.000 0.230 289 H C -0.072 175.396 175.328 0.234 0.000 1.426 289 H CA -0.366 55.776 56.048 0.157 0.000 1.359 289 H CB -0.465 29.344 29.762 0.078 0.000 1.555 289 H HN 0.317 nan 8.280 nan 0.000 0.512 290 W N 1.727 123.127 121.300 0.167 0.000 2.523 290 W HA 0.003 4.663 4.660 0.001 0.000 0.278 290 W C -0.236 176.361 176.519 0.131 0.000 1.236 290 W CA 0.550 58.005 57.345 0.183 0.000 1.306 290 W CB 0.707 30.351 29.460 0.306 0.000 1.101 290 W HN 0.271 nan 8.180 nan 0.000 0.577 291 Q N 2.405 122.347 119.800 0.238 0.000 2.348 291 Q HA 0.240 4.581 4.340 0.001 0.000 0.251 291 Q C -0.517 175.495 176.000 0.020 0.000 1.113 291 Q CA 0.734 56.597 55.803 0.100 0.000 0.902 291 Q CB 0.995 29.816 28.738 0.138 0.000 1.333 291 Q HN 0.278 nan 8.270 nan 0.000 0.457 292 R N 0.000 120.461 120.500 -0.065 0.000 2.786 292 R HA 0.000 4.340 4.340 0.001 0.000 0.208 292 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 292 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535