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 1ub6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AALLESGGGL VKPGGSLKLS cTASGITFSX RXYIMSWVRQ IPEKRLEWVA DATA SEQUENCE SISSGGITYY PDSVAGRFTI SRDNVRNILY LQMSSLRSED TALYYcARGQ DATA SEQUENCE GRPYWGQGTL VTVSAAKTTP PSVYPAAPGC GDTTGSSVTL GcLVKGYFPE DATA SEQUENCE SVTVTWNSGG XXSSVHTFPA LLQSGLYTMS SSVTVPSSTW PSXTVTcSVA DATA SEQUENCE HPASGTTVDK KLE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.391 177.584 -0.321 0.000 1.274 2 A CA 0.000 51.845 52.037 -0.320 0.000 0.836 2 A CB 0.000 18.687 19.000 -0.522 0.000 0.831 3 A N 2.115 124.772 122.820 -0.271 0.000 2.547 3 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 3 A C -1.473 176.033 177.584 -0.129 0.000 1.056 3 A CA -0.430 51.501 52.037 -0.177 0.000 0.688 3 A CB 1.093 20.036 19.000 -0.094 0.000 1.282 3 A HN 1.158 nan 8.150 nan 0.000 0.400 4 L N 1.758 122.950 121.223 -0.053 0.000 2.346 4 L HA 0.678 5.018 4.340 -0.000 0.000 0.276 4 L C -1.118 175.794 176.870 0.070 0.000 1.006 4 L CA -0.901 53.961 54.840 0.036 0.000 0.817 4 L CB 1.837 43.946 42.059 0.084 0.000 1.272 4 L HN 0.645 nan 8.230 nan 0.000 0.421 5 L N 2.978 124.250 121.223 0.080 0.000 2.372 5 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 5 L C -0.492 176.440 176.870 0.104 0.000 0.989 5 L CA -0.161 54.730 54.840 0.085 0.000 0.841 5 L CB 1.504 43.597 42.059 0.057 0.000 1.225 5 L HN 0.443 nan 8.230 nan 0.000 0.414 6 E N 2.240 122.517 120.200 0.129 0.000 2.349 6 E HA 0.772 5.122 4.350 -0.000 0.000 0.265 6 E C -0.498 176.184 176.600 0.138 0.000 1.064 6 E CA -0.088 56.421 56.400 0.181 0.000 0.886 6 E CB 1.295 31.141 29.700 0.243 0.000 1.036 6 E HN 0.689 nan 8.360 nan 0.000 0.413 7 S N -0.596 115.192 115.700 0.147 0.000 2.587 7 S HA 0.689 5.159 4.470 -0.000 0.000 0.269 7 S C 0.483 175.118 174.600 0.058 0.000 1.154 7 S CA -0.446 57.804 58.200 0.084 0.000 0.824 7 S CB 1.470 64.713 63.200 0.072 0.000 1.118 7 S HN 0.980 nan 8.310 nan 0.000 0.462 8 G N -0.330 108.480 108.800 0.017 0.000 2.201 8 G HA2 0.063 4.023 3.960 -0.000 0.000 0.212 8 G HA3 0.063 4.023 3.960 -0.000 0.000 0.212 8 G C 0.715 175.573 174.900 -0.069 0.000 0.994 8 G CA 0.154 45.240 45.100 -0.022 0.000 0.644 8 G HN 1.604 nan 8.290 nan 0.000 0.508 9 G N -0.310 108.453 108.800 -0.061 0.000 2.667 9 G HA2 0.739 4.699 3.960 -0.000 0.000 0.250 9 G HA3 0.739 4.699 3.960 -0.000 0.000 0.250 9 G C 0.621 175.487 174.900 -0.058 0.000 1.212 9 G CA 0.956 46.007 45.100 -0.083 0.000 0.874 9 G HN 1.760 nan 8.290 nan 0.000 0.561 10 G N -1.610 107.158 108.800 -0.053 0.000 2.343 10 G HA2 0.408 4.368 3.960 -0.000 0.000 0.289 10 G HA3 0.408 4.368 3.960 -0.000 0.000 0.289 10 G C -1.729 173.165 174.900 -0.011 0.000 1.295 10 G CA -0.995 44.088 45.100 -0.029 0.000 0.869 10 G HN 0.693 nan 8.290 nan 0.000 0.522 11 L N 0.241 121.472 121.223 0.013 0.000 2.305 11 L HA 0.706 5.045 4.340 -0.000 0.000 0.281 11 L C 0.231 177.118 176.870 0.027 0.000 1.085 11 L CA -0.257 54.612 54.840 0.049 0.000 0.813 11 L CB 1.391 43.504 42.059 0.090 0.000 1.157 11 L HN 0.469 nan 8.230 nan 0.000 0.436 12 V N 2.828 122.761 119.914 0.031 0.000 2.888 12 V HA 0.420 4.540 4.120 -0.000 0.000 0.309 12 V C -0.241 175.868 176.094 0.025 0.000 1.114 12 V CA -1.306 60.999 62.300 0.008 0.000 0.940 12 V CB 2.243 34.050 31.823 -0.026 0.000 1.021 12 V HN 0.584 nan 8.190 nan 0.000 0.426 13 K N 3.002 123.409 120.400 0.012 0.000 2.202 13 K HA 0.405 4.724 4.320 -0.000 0.000 0.264 13 K C -2.569 174.037 176.600 0.010 0.000 1.010 13 K CA -1.452 54.841 56.287 0.011 0.000 0.940 13 K CB 0.590 33.089 32.500 -0.002 0.000 0.983 13 K HN 0.370 nan 8.250 nan 0.000 0.475 14 P HA -0.094 nan 4.420 nan 0.000 0.265 14 P C 0.544 177.848 177.300 0.006 0.000 1.187 14 P CA 0.966 64.076 63.100 0.015 0.000 0.766 14 P CB 0.481 32.188 31.700 0.011 0.000 0.820 15 G N 1.326 110.132 108.800 0.009 0.000 2.205 15 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.261 15 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.261 15 G C 0.712 175.609 174.900 -0.005 0.000 0.980 15 G CA 0.044 45.145 45.100 0.002 0.000 0.632 15 G HN 0.894 nan 8.290 nan 0.000 0.533 16 G N -0.232 108.563 108.800 -0.007 0.000 2.588 16 G HA2 0.663 4.623 3.960 -0.000 0.000 0.278 16 G HA3 0.663 4.623 3.960 -0.000 0.000 0.278 16 G C 0.339 175.217 174.900 -0.037 0.000 1.307 16 G CA 0.994 46.081 45.100 -0.022 0.000 1.016 16 G HN 1.741 nan 8.290 nan 0.000 0.503 17 S N -1.645 114.019 115.700 -0.060 0.000 2.570 17 S HA 0.767 5.236 4.470 -0.000 0.000 0.286 17 S C -1.247 173.277 174.600 -0.127 0.000 1.099 17 S CA -0.765 57.378 58.200 -0.095 0.000 0.913 17 S CB 2.131 65.280 63.200 -0.085 0.000 1.085 17 S HN 0.918 nan 8.310 nan 0.000 0.480 18 L N 0.710 121.817 121.223 -0.194 0.000 2.506 18 L HA 0.654 4.994 4.340 -0.000 0.000 0.257 18 L C -1.400 175.308 176.870 -0.269 0.000 0.964 18 L CA -0.374 54.340 54.840 -0.211 0.000 0.836 18 L CB 2.235 44.152 42.059 -0.237 0.000 1.384 18 L HN 0.973 nan 8.230 nan 0.000 0.410 19 K N 4.355 124.631 120.400 -0.208 0.000 2.394 19 K HA 0.641 4.961 4.320 -0.000 0.000 0.260 19 K C -1.553 174.951 176.600 -0.160 0.000 0.967 19 K CA -0.540 55.629 56.287 -0.196 0.000 0.855 19 K CB 0.919 33.348 32.500 -0.118 0.000 1.101 19 K HN 0.663 nan 8.250 nan 0.000 0.433 20 L N 2.822 123.883 121.223 -0.269 0.000 2.357 20 L HA 0.428 4.768 4.340 -0.000 0.000 0.273 20 L C 0.247 177.161 176.870 0.073 0.000 1.080 20 L CA -0.619 54.095 54.840 -0.209 0.000 0.803 20 L CB 1.632 43.341 42.059 -0.582 0.000 1.174 20 L HN 0.729 nan 8.230 nan 0.000 0.443 21 S N 0.488 116.314 115.700 0.211 0.000 2.634 21 S HA 0.705 5.175 4.470 -0.000 0.000 0.296 21 S C -0.953 173.809 174.600 0.269 0.000 1.104 21 S CA -0.839 57.495 58.200 0.224 0.000 0.920 21 S CB 2.136 65.424 63.200 0.148 0.000 1.111 21 S HN 0.736 nan 8.310 nan 0.000 0.493 22 c N 2.512 121.168 118.600 0.093 0.000 2.752 22 c HA 0.797 5.367 4.570 -0.000 0.000 0.360 22 c C -0.056 174.118 174.090 0.141 0.000 1.081 22 c CA 0.213 56.585 56.329 0.071 0.000 1.272 22 c CB 0.336 42.750 42.510 -0.160 0.000 1.754 22 c HN 1.223 nan 8.230 nan 0.000 0.483 23 T N 2.802 117.449 114.554 0.154 0.000 2.948 23 T HA 0.939 5.289 4.350 -0.000 0.000 0.285 23 T C -0.203 174.560 174.700 0.106 0.000 1.019 23 T CA -0.176 62.008 62.100 0.139 0.000 1.013 23 T CB 1.856 70.751 68.868 0.045 0.000 1.117 23 T HN 1.926 nan 8.240 nan 0.000 0.533 24 A N 0.284 123.036 122.820 -0.114 0.000 2.594 24 A HA 0.767 5.087 4.320 -0.000 0.000 0.295 24 A C -0.617 176.818 177.584 -0.249 0.000 1.071 24 A CA -0.833 51.064 52.037 -0.234 0.000 0.685 24 A CB 1.699 20.347 19.000 -0.586 0.000 1.285 24 A HN 0.977 nan 8.150 nan 0.000 0.405 25 S N -0.004 115.566 115.700 -0.218 0.000 2.605 25 S HA 0.565 5.035 4.470 -0.000 0.000 0.308 25 S C 0.772 175.241 174.600 -0.218 0.000 1.113 25 S CA 0.849 58.938 58.200 -0.185 0.000 1.049 25 S CB 0.666 63.786 63.200 -0.132 0.000 1.001 25 S HN 2.693 nan 8.310 nan 0.000 0.480 26 G N 3.858 112.542 108.800 -0.193 0.000 2.179 26 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 26 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 26 G C -0.089 174.699 174.900 -0.186 0.000 0.977 26 G CA 0.387 45.381 45.100 -0.176 0.000 0.641 26 G HN 0.751 nan 8.290 nan 0.000 0.533 27 I N 0.991 121.420 120.570 -0.236 0.000 2.533 27 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 27 I C -0.359 175.626 176.117 -0.221 0.000 1.056 27 I CA -0.738 60.455 61.300 -0.178 0.000 1.057 27 I CB 2.405 40.258 38.000 -0.245 0.000 1.240 27 I HN -0.027 nan 8.210 nan 0.000 0.423 28 T N 6.230 120.803 114.554 0.032 0.000 2.910 28 T HA 0.336 4.685 4.350 -0.000 0.000 0.323 28 T C 1.182 175.991 174.700 0.181 0.000 1.091 28 T CA -0.277 61.811 62.100 -0.021 0.000 0.960 28 T CB 0.014 68.870 68.868 -0.020 0.000 1.024 28 T HN 0.341 nan 8.240 nan 0.000 0.509 29 F N 1.575 121.605 119.950 0.134 0.000 2.111 29 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 29 F C 2.333 178.204 175.800 0.119 0.000 1.088 29 F CA 0.368 58.458 58.000 0.150 0.000 1.243 29 F CB -0.306 38.729 39.000 0.058 0.000 0.996 29 F HN 0.495 nan 8.300 nan 0.000 0.483 35 I N 3.828 124.551 120.570 0.256 0.000 2.294 35 I HA 0.182 4.351 4.170 -0.000 0.000 0.295 35 I C -0.604 175.590 176.117 0.129 0.000 1.098 35 I CA -0.015 61.375 61.300 0.150 0.000 1.277 35 I CB 0.095 38.141 38.000 0.076 0.000 1.434 35 I HN 0.253 nan 8.210 nan 0.000 0.498 36 M N 4.403 124.065 119.600 0.103 0.000 2.249 36 M HA 0.401 4.881 4.480 -0.000 0.000 0.351 36 M C 0.031 176.333 176.300 0.004 0.000 1.180 36 M CA 0.082 55.376 55.300 -0.010 0.000 1.127 36 M CB 1.312 33.823 32.600 -0.149 0.000 1.546 36 M HN 0.369 nan 8.290 nan 0.000 0.461 37 S N 1.006 116.677 115.700 -0.048 0.000 2.661 37 S HA 0.714 5.184 4.470 -0.000 0.000 0.285 37 S C -1.714 172.863 174.600 -0.038 0.000 1.138 37 S CA -0.747 57.509 58.200 0.094 0.000 0.855 37 S CB 1.708 65.050 63.200 0.237 0.000 1.136 37 S HN 0.661 nan 8.310 nan 0.000 0.484 38 W N 1.190 122.601 121.300 0.185 0.000 2.785 38 W HA 0.676 5.336 4.660 -0.000 0.000 0.333 38 W C -0.608 176.026 176.519 0.192 0.000 1.062 38 W CA -0.587 56.867 57.345 0.182 0.000 1.233 38 W CB 1.650 31.217 29.460 0.179 0.000 1.413 38 W HN 0.615 nan 8.180 nan 0.000 0.489 39 V N 0.707 120.886 119.914 0.441 0.000 3.160 39 V HA 0.856 4.975 4.120 -0.000 0.000 0.310 39 V C -0.848 175.350 176.094 0.173 0.000 1.181 39 V CA -1.577 60.885 62.300 0.269 0.000 1.047 39 V CB 2.083 34.017 31.823 0.185 0.000 1.068 39 V HN 0.699 nan 8.190 nan 0.000 0.441 40 R N 1.481 121.983 120.500 0.004 0.000 2.707 40 R HA 0.772 5.112 4.340 -0.000 0.000 0.272 40 R C -1.609 174.643 176.300 -0.080 0.000 1.011 40 R CA -0.781 55.203 56.100 -0.195 0.000 0.893 40 R CB 2.177 32.012 30.300 -0.775 0.000 1.233 40 R HN 0.979 nan 8.270 nan 0.000 0.464 41 Q N 2.237 122.013 119.800 -0.040 0.000 2.323 41 Q HA 0.469 4.809 4.340 -0.000 0.000 0.271 41 Q C -1.288 174.704 176.000 -0.013 0.000 1.048 41 Q CA -1.043 54.759 55.803 -0.002 0.000 0.792 41 Q CB 1.996 30.767 28.738 0.056 0.000 1.280 41 Q HN 0.490 nan 8.270 nan 0.000 0.441 42 I N 4.407 124.971 120.570 -0.010 0.000 2.428 42 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 42 I C -1.610 174.515 176.117 0.014 0.000 1.019 42 I CA -2.494 58.810 61.300 0.007 0.000 1.351 42 I CB 1.167 39.175 38.000 0.014 0.000 1.412 42 I HN 0.626 nan 8.210 nan 0.000 0.513 43 P HA -0.267 nan 4.420 nan 0.000 0.219 43 P C 1.352 178.662 177.300 0.017 0.000 1.151 43 P CA 1.098 64.207 63.100 0.016 0.000 0.850 43 P CB 0.129 31.835 31.700 0.009 0.000 0.784 44 E N -0.210 120.002 120.200 0.020 0.000 2.333 44 E HA -0.209 4.140 4.350 -0.000 0.000 0.200 44 E C 0.009 176.616 176.600 0.010 0.000 1.010 44 E CA 1.110 57.521 56.400 0.018 0.000 0.841 44 E CB -0.219 29.494 29.700 0.021 0.000 0.757 44 E HN -0.001 nan 8.360 nan 0.000 0.508 45 K N -0.757 119.647 120.400 0.006 0.000 5.402 45 K HA -0.215 4.105 4.320 -0.000 0.000 0.866 45 K C -0.285 176.308 176.600 -0.012 0.000 2.559 45 K CA 0.980 57.265 56.287 -0.005 0.000 1.526 45 K CB -0.888 31.608 32.500 -0.006 0.000 2.543 45 K HN 0.460 nan 8.250 nan 0.000 0.241 46 R N 0.042 120.525 120.500 -0.028 0.000 1.245 46 R HA -0.121 4.219 4.340 -0.000 0.000 0.421 46 R C -0.732 175.548 176.300 -0.034 0.000 1.297 46 R CA 0.227 56.307 56.100 -0.033 0.000 0.855 46 R CB -0.892 29.398 30.300 -0.016 0.000 2.846 46 R HN 0.468 nan 8.270 nan 0.000 0.507 47 L N 3.430 124.618 121.223 -0.059 0.000 2.483 47 L HA 0.131 4.471 4.340 -0.000 0.000 0.276 47 L C 0.839 177.711 176.870 0.003 0.000 1.213 47 L CA 0.717 55.527 54.840 -0.050 0.000 0.843 47 L CB 0.623 42.617 42.059 -0.108 0.000 1.107 47 L HN 0.582 nan 8.230 nan 0.000 0.487 48 E N 1.990 122.207 120.200 0.029 0.000 2.218 48 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 48 E C -1.362 175.334 176.600 0.159 0.000 0.879 48 E CA -0.852 55.594 56.400 0.078 0.000 0.762 48 E CB 1.247 30.965 29.700 0.029 0.000 1.166 48 E HN 0.433 nan 8.360 nan 0.000 0.415 49 W N 5.450 126.765 121.300 0.026 0.000 2.210 49 W HA 0.140 4.800 4.660 -0.000 0.000 0.330 49 W C -0.410 176.180 176.519 0.119 0.000 1.334 49 W CA 0.004 57.389 57.345 0.067 0.000 1.227 49 W CB 0.846 30.336 29.460 0.050 0.000 1.178 49 W HN 0.369 nan 8.180 nan 0.000 0.560 50 V N 4.489 124.245 119.914 -0.263 0.000 3.151 50 V HA 0.513 4.632 4.120 -0.000 0.000 0.241 50 V C 0.614 176.425 176.094 -0.472 0.000 1.173 50 V CA 0.763 62.923 62.300 -0.235 0.000 1.154 50 V CB -0.499 31.443 31.823 0.197 0.000 0.898 50 V HN 0.794 nan 8.190 nan 0.000 0.473 51 A N -1.013 121.512 122.820 -0.492 0.000 2.581 51 A HA 0.733 5.053 4.320 -0.000 0.000 0.294 51 A C -0.961 176.773 177.584 0.250 0.000 1.035 51 A CA -0.213 51.679 52.037 -0.243 0.000 0.684 51 A CB 1.332 20.405 19.000 0.121 0.000 1.282 51 A HN 0.032 nan 8.150 nan 0.000 0.417 52 S N -0.185 115.714 115.700 0.331 0.000 2.564 52 S HA 0.824 5.293 4.470 -0.000 0.000 0.274 52 S C -1.234 173.539 174.600 0.288 0.000 1.124 52 S CA -0.398 58.040 58.200 0.397 0.000 0.869 52 S CB 1.732 65.215 63.200 0.471 0.000 1.105 52 S HN 1.220 nan 8.310 nan 0.000 0.472 53 I N 2.481 123.195 120.570 0.240 0.000 2.548 53 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 53 I C 0.121 176.364 176.117 0.211 0.000 1.103 53 I CA -0.287 61.140 61.300 0.211 0.000 1.049 53 I CB 1.625 39.711 38.000 0.144 0.000 1.232 53 I HN 0.812 nan 8.210 nan 0.000 0.429 54 S N 4.075 119.930 115.700 0.259 0.000 2.626 54 S HA 0.130 4.600 4.470 -0.000 0.000 0.257 54 S C 1.134 175.818 174.600 0.140 0.000 1.288 54 S CA 0.181 58.504 58.200 0.204 0.000 0.980 54 S CB 1.552 64.900 63.200 0.247 0.000 0.975 54 S HN 0.704 nan 8.310 nan 0.000 0.577 55 S N 0.361 116.126 115.700 0.109 0.000 2.382 55 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 55 S C 1.778 176.419 174.600 0.068 0.000 1.027 55 S CA 1.182 59.426 58.200 0.072 0.000 0.991 55 S CB -1.274 61.944 63.200 0.030 0.000 0.823 55 S HN 0.963 nan 8.310 nan 0.000 0.469 56 G N -0.764 108.081 108.800 0.075 0.000 2.956 56 G HA2 0.362 4.322 3.960 -0.000 0.000 0.207 56 G HA3 0.362 4.322 3.960 -0.000 0.000 0.207 56 G C 0.989 175.930 174.900 0.067 0.000 1.162 56 G CA 0.387 45.526 45.100 0.064 0.000 0.796 56 G HN 1.018 nan 8.290 nan 0.000 0.527 57 G N -0.253 108.597 108.800 0.083 0.000 2.159 57 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.256 57 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.256 57 G C 0.353 175.287 174.900 0.058 0.000 0.977 57 G CA 0.047 45.194 45.100 0.077 0.000 0.652 57 G HN 0.313 nan 8.290 nan 0.000 0.531 58 I N 2.432 123.035 120.570 0.056 0.000 2.496 58 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 58 I C 1.235 177.277 176.117 -0.125 0.000 1.080 58 I CA 0.468 61.737 61.300 -0.053 0.000 1.404 58 I CB 0.347 38.309 38.000 -0.063 0.000 1.403 58 I HN 0.336 nan 8.210 nan 0.000 0.539 59 T N 4.137 118.537 114.554 -0.256 0.000 2.867 59 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 59 T C -0.813 173.549 174.700 -0.563 0.000 1.000 59 T CA -0.592 61.338 62.100 -0.284 0.000 1.042 59 T CB 1.138 69.922 68.868 -0.139 0.000 0.973 59 T HN 0.281 nan 8.240 nan 0.000 0.465 60 Y N 0.865 121.010 120.300 -0.259 0.000 2.425 60 Y HA 0.651 5.201 4.550 -0.000 0.000 0.344 60 Y C -0.907 174.802 175.900 -0.319 0.000 0.969 60 Y CA -1.290 56.796 58.100 -0.023 0.000 1.052 60 Y CB 1.894 40.545 38.460 0.318 0.000 1.215 60 Y HN 0.703 nan 8.280 nan 0.000 0.451 61 Y N 2.274 122.704 120.300 0.216 0.000 2.504 61 Y HA 0.541 5.090 4.550 -0.000 0.000 0.344 61 Y C -2.553 173.244 175.900 -0.172 0.000 1.023 61 Y CA -2.477 55.504 58.100 -0.198 0.000 1.020 61 Y CB 1.993 40.391 38.460 -0.104 0.000 1.282 61 Y HN 0.368 nan 8.280 nan 0.000 0.454 62 P HA 0.162 nan 4.420 nan 0.000 0.278 62 P C -0.215 177.088 177.300 0.004 0.000 1.258 62 P CA -0.255 62.860 63.100 0.024 0.000 0.811 62 P CB 1.529 33.219 31.700 -0.018 0.000 1.063 63 D N 0.187 120.613 120.400 0.043 0.000 2.158 63 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 63 D C 1.915 178.170 176.300 -0.076 0.000 0.995 63 D CA 1.960 55.957 54.000 -0.005 0.000 0.846 63 D CB -0.574 40.235 40.800 0.015 0.000 0.941 63 D HN 0.482 nan 8.370 nan 0.000 0.456 64 S N 0.206 115.853 115.700 -0.089 0.000 2.440 64 S HA -0.168 4.301 4.470 -0.000 0.000 0.240 64 S C 1.856 176.282 174.600 -0.289 0.000 1.014 64 S CA 1.670 59.782 58.200 -0.147 0.000 0.980 64 S CB -0.273 62.855 63.200 -0.121 0.000 0.775 64 S HN 0.274 nan 8.310 nan 0.000 0.499 65 V N -3.895 115.804 119.914 -0.358 0.000 3.392 65 V HA 0.721 4.840 4.120 -0.000 0.000 0.294 65 V C 2.018 177.853 176.094 -0.432 0.000 1.561 65 V CA 0.167 62.090 62.300 -0.628 0.000 1.056 65 V CB -0.661 30.505 31.823 -1.096 0.000 0.882 65 V HN 0.385 nan 8.190 nan 0.000 0.440 66 A N 1.971 124.633 122.820 -0.263 0.000 1.984 66 A HA -0.206 4.114 4.320 -0.000 0.000 0.224 66 A C 2.069 179.465 177.584 -0.313 0.000 1.256 66 A CA 2.922 54.826 52.037 -0.221 0.000 0.679 66 A CB -1.221 17.727 19.000 -0.086 0.000 0.829 66 A HN 1.378 nan 8.150 nan 0.000 0.483 67 G N -2.989 105.668 108.800 -0.238 0.000 3.377 67 G HA2 0.353 4.313 3.960 -0.000 0.000 0.257 67 G HA3 0.353 4.313 3.960 -0.000 0.000 0.257 67 G C 1.204 176.013 174.900 -0.152 0.000 1.038 67 G CA 0.384 45.368 45.100 -0.193 0.000 0.809 67 G HN 0.502 nan 8.290 nan 0.000 0.526 68 R N -0.782 119.628 120.500 -0.150 0.000 2.287 68 R HA 0.335 4.674 4.340 -0.000 0.000 0.197 68 R C -0.060 176.396 176.300 0.259 0.000 0.900 68 R CA -0.063 56.045 56.100 0.014 0.000 1.052 68 R CB 0.485 30.787 30.300 0.004 0.000 1.117 68 R HN 0.292 nan 8.270 nan 0.000 0.568 69 F N 0.868 120.665 119.950 -0.255 0.000 2.422 69 F HA 0.369 4.896 4.527 -0.000 0.000 0.333 69 F C 0.091 175.729 175.800 -0.269 0.000 1.095 69 F CA -0.888 56.981 58.000 -0.218 0.000 1.038 69 F CB 2.235 41.158 39.000 -0.130 0.000 1.156 69 F HN -0.242 nan 8.300 nan 0.000 0.483 70 T N 4.324 118.917 114.554 0.065 0.000 2.890 70 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 70 T C -0.647 174.191 174.700 0.230 0.000 0.993 70 T CA -0.403 61.786 62.100 0.147 0.000 0.979 70 T CB 1.311 70.209 68.868 0.049 0.000 0.967 70 T HN 0.424 nan 8.240 nan 0.000 0.441 71 I N 3.926 124.747 120.570 0.418 0.000 2.385 71 I HA 0.660 4.830 4.170 -0.000 0.000 0.294 71 I C 0.023 176.306 176.117 0.277 0.000 0.988 71 I CA 0.093 61.592 61.300 0.332 0.000 1.265 71 I CB 0.644 38.850 38.000 0.344 0.000 1.388 71 I HN 0.766 nan 8.210 nan 0.000 0.480 72 S N 7.274 123.151 115.700 0.295 0.000 2.638 72 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 72 S C -0.874 173.906 174.600 0.300 0.000 1.157 72 S CA -0.980 57.375 58.200 0.259 0.000 0.826 72 S CB 2.098 65.428 63.200 0.217 0.000 1.139 72 S HN 0.845 nan 8.310 nan 0.000 0.474 73 R N 0.346 120.998 120.500 0.252 0.000 2.604 73 R HA 0.430 4.770 4.340 -0.000 0.000 0.281 73 R C -2.213 174.230 176.300 0.239 0.000 1.020 73 R CA -0.363 55.869 56.100 0.219 0.000 0.899 73 R CB 1.729 32.116 30.300 0.145 0.000 1.205 73 R HN 0.760 nan 8.270 nan 0.000 0.450 74 D N 3.211 123.766 120.400 0.258 0.000 2.467 74 D HA 0.147 4.786 4.640 -0.000 0.000 0.220 74 D C -0.018 176.387 176.300 0.174 0.000 1.103 74 D CA -0.356 53.782 54.000 0.231 0.000 0.886 74 D CB 0.883 41.861 40.800 0.296 0.000 1.025 74 D HN 0.521 nan 8.370 nan 0.000 0.514 75 N N 2.512 121.297 118.700 0.142 0.000 2.289 75 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 75 N C 1.671 177.229 175.510 0.081 0.000 1.016 75 N CA 0.675 53.793 53.050 0.114 0.000 0.872 75 N CB 0.322 38.862 38.487 0.088 0.000 0.973 75 N HN 0.301 nan 8.380 nan 0.000 0.433 76 V N 0.688 120.649 119.914 0.077 0.000 2.302 76 V HA -0.073 4.047 4.120 -0.000 0.000 0.243 76 V C 2.185 178.308 176.094 0.048 0.000 1.036 76 V CA 1.290 63.622 62.300 0.054 0.000 1.020 76 V CB -0.280 31.574 31.823 0.052 0.000 0.657 76 V HN 0.096 nan 8.190 nan 0.000 0.453 77 R N 0.083 120.625 120.500 0.070 0.000 2.299 77 R HA 0.102 4.442 4.340 -0.000 0.000 0.197 77 R C 0.697 177.023 176.300 0.044 0.000 0.971 77 R CA 0.407 56.542 56.100 0.059 0.000 1.030 77 R CB -0.370 29.983 30.300 0.089 0.000 0.932 77 R HN 0.622 nan 8.270 nan 0.000 0.477 78 N N 0.121 118.861 118.700 0.067 0.000 2.681 78 N HA -0.185 4.554 4.740 -0.000 0.000 0.259 78 N C -1.551 174.065 175.510 0.176 0.000 1.066 78 N CA 0.609 53.695 53.050 0.061 0.000 0.717 78 N CB -0.870 37.541 38.487 -0.126 0.000 0.885 78 N HN 0.229 nan 8.380 nan 0.000 0.547 79 I N 0.741 121.458 120.570 0.244 0.000 2.582 79 I HA 0.374 4.543 4.170 -0.000 0.000 0.292 79 I C -0.167 175.884 176.117 -0.111 0.000 1.066 79 I CA -0.861 60.492 61.300 0.088 0.000 1.053 79 I CB 1.896 39.778 38.000 -0.195 0.000 1.241 79 I HN 0.073 nan 8.210 nan 0.000 0.421 80 L N 6.296 127.342 121.223 -0.294 0.000 2.317 80 L HA 0.551 4.890 4.340 -0.000 0.000 0.281 80 L C -1.433 175.353 176.870 -0.140 0.000 1.024 80 L CA -0.431 54.204 54.840 -0.342 0.000 0.810 80 L CB 1.521 43.119 42.059 -0.767 0.000 1.240 80 L HN 0.539 nan 8.230 nan 0.000 0.427 81 Y N 4.083 124.569 120.300 0.311 0.000 2.562 81 Y HA 0.494 5.044 4.550 -0.000 0.000 0.343 81 Y C -0.243 175.806 175.900 0.248 0.000 1.025 81 Y CA -0.910 57.364 58.100 0.291 0.000 1.082 81 Y CB 2.288 40.822 38.460 0.122 0.000 1.264 81 Y HN 0.305 nan 8.280 nan 0.000 0.478 82 L N 3.450 124.672 121.223 -0.002 0.000 2.529 82 L HA 0.345 4.685 4.340 -0.000 0.000 0.260 82 L C -1.374 175.244 176.870 -0.420 0.000 0.997 82 L CA -0.603 53.937 54.840 -0.500 0.000 0.885 82 L CB 1.356 42.440 42.059 -1.626 0.000 1.185 82 L HN 0.753 nan 8.230 nan 0.000 0.442 83 Q N 4.970 124.618 119.800 -0.254 0.000 2.314 83 Q HA 0.463 4.803 4.340 -0.000 0.000 0.257 83 Q C -1.141 174.627 176.000 -0.386 0.000 0.975 83 Q CA 0.315 55.962 55.803 -0.260 0.000 0.933 83 Q CB 1.005 29.657 28.738 -0.142 0.000 1.195 83 Q HN 0.635 nan 8.270 nan 0.000 0.426 84 M N 2.241 121.529 119.600 -0.521 0.000 2.404 84 M HA 0.560 5.040 4.480 -0.000 0.000 0.338 84 M C -0.538 175.609 176.300 -0.255 0.000 1.150 84 M CA -0.528 54.364 55.300 -0.681 0.000 1.016 84 M CB 2.135 34.119 32.600 -1.028 0.000 1.672 84 M HN 0.554 nan 8.290 nan 0.000 0.448 85 S N -0.002 115.676 115.700 -0.037 0.000 2.618 85 S HA 0.437 4.907 4.470 -0.000 0.000 0.277 85 S C -0.332 174.310 174.600 0.069 0.000 1.138 85 S CA -0.771 57.428 58.200 -0.001 0.000 0.844 85 S CB 1.960 65.152 63.200 -0.013 0.000 1.127 85 S HN 0.790 nan 8.310 nan 0.000 0.474 86 S N 0.602 116.317 115.700 0.026 0.000 3.631 86 S HA -0.157 4.313 4.470 -0.000 0.000 0.366 86 S C 0.124 174.761 174.600 0.061 0.000 0.993 86 S CA 0.160 58.377 58.200 0.028 0.000 1.167 86 S CB -1.674 61.534 63.200 0.015 0.000 0.909 86 S HN 0.557 nan 8.310 nan 0.000 0.478 87 L N 0.634 121.897 121.223 0.065 0.000 2.525 87 L HA 0.154 4.494 4.340 -0.000 0.000 0.278 87 L C 0.992 177.904 176.870 0.070 0.000 1.218 87 L CA 0.658 55.555 54.840 0.095 0.000 0.878 87 L CB 0.272 42.355 42.059 0.041 0.000 1.127 87 L HN 0.290 nan 8.230 nan 0.000 0.492 88 R N 0.339 120.892 120.500 0.087 0.000 2.832 88 R HA 0.244 4.584 4.340 -0.000 0.000 0.271 88 R C 1.166 177.511 176.300 0.075 0.000 0.996 88 R CA -0.033 56.102 56.100 0.059 0.000 0.977 88 R CB 1.695 32.015 30.300 0.034 0.000 1.168 88 R HN 0.708 nan 8.270 nan 0.000 0.482 89 S N 0.607 116.344 115.700 0.061 0.000 2.374 89 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 89 S C 1.269 175.919 174.600 0.084 0.000 1.037 89 S CA 1.714 59.958 58.200 0.074 0.000 1.024 89 S CB -0.434 62.801 63.200 0.060 0.000 0.861 89 S HN 0.819 nan 8.310 nan 0.000 0.456 90 E N 1.134 121.374 120.200 0.066 0.000 2.515 90 E HA -0.114 4.236 4.350 -0.000 0.000 0.201 90 E C 0.449 177.104 176.600 0.091 0.000 1.071 90 E CA 0.930 57.367 56.400 0.063 0.000 0.880 90 E CB -0.326 29.394 29.700 0.034 0.000 0.828 90 E HN 0.471 nan 8.360 nan 0.000 0.540 91 D N 1.187 121.669 120.400 0.137 0.000 2.350 91 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 91 D C -0.024 176.450 176.300 0.291 0.000 1.031 91 D CA 0.364 54.512 54.000 0.247 0.000 0.861 91 D CB 0.264 41.254 40.800 0.317 0.000 0.926 91 D HN 0.048 nan 8.370 nan 0.000 0.520 92 T N 1.521 116.190 114.554 0.192 0.000 2.867 92 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 92 T C 0.292 175.089 174.700 0.162 0.000 0.989 92 T CA 0.169 62.377 62.100 0.181 0.000 1.159 92 T CB 0.894 69.842 68.868 0.132 0.000 0.928 92 T HN 0.196 nan 8.240 nan 0.000 0.538 93 A N 3.266 126.204 122.820 0.196 0.000 2.343 93 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 93 A C -1.792 175.856 177.584 0.107 0.000 1.020 93 A CA -0.870 51.211 52.037 0.072 0.000 0.579 93 A CB 0.472 19.416 19.000 -0.093 0.000 1.441 93 A HN 0.689 nan 8.150 nan 0.000 0.552 94 L N 1.261 122.472 121.223 -0.020 0.000 2.257 94 L HA 0.549 4.889 4.340 -0.000 0.000 0.290 94 L C -1.421 175.354 176.870 -0.159 0.000 1.044 94 L CA -0.502 54.300 54.840 -0.064 0.000 0.810 94 L CB 0.659 42.637 42.059 -0.134 0.000 1.193 94 L HN 0.717 nan 8.230 nan 0.000 0.425 95 Y N 3.731 123.947 120.300 -0.140 0.000 2.320 95 Y HA 0.365 4.915 4.550 -0.000 0.000 0.334 95 Y C -0.532 175.383 175.900 0.025 0.000 1.055 95 Y CA -0.173 57.945 58.100 0.030 0.000 1.143 95 Y CB 0.989 39.482 38.460 0.054 0.000 1.193 95 Y HN 0.336 nan 8.280 nan 0.000 0.477 96 Y N 1.106 121.632 120.300 0.377 0.000 2.429 96 Y HA 0.448 4.998 4.550 -0.000 0.000 0.342 96 Y C -0.171 175.845 175.900 0.193 0.000 1.004 96 Y CA -1.082 57.181 58.100 0.272 0.000 1.075 96 Y CB 1.544 40.067 38.460 0.105 0.000 1.214 96 Y HN 0.613 nan 8.280 nan 0.000 0.455 97 c N 3.231 121.876 118.600 0.075 0.000 2.369 97 c HA 0.915 5.485 4.570 -0.000 0.000 0.358 97 c C -0.154 173.875 174.090 -0.102 0.000 1.274 97 c CA -0.203 55.822 56.329 -0.506 0.000 1.935 97 c CB -1.524 40.655 42.510 -0.553 0.000 2.431 97 c HN 0.836 nan 8.230 nan 0.000 0.545 98 A N 6.303 129.034 122.820 -0.148 0.000 2.455 98 A HA 0.753 5.073 4.320 -0.000 0.000 0.300 98 A C -0.708 176.876 177.584 0.000 0.000 1.040 98 A CA -0.506 51.558 52.037 0.046 0.000 0.697 98 A CB 1.127 20.217 19.000 0.149 0.000 1.265 98 A HN 0.789 nan 8.150 nan 0.000 0.407 99 R N 2.247 122.775 120.500 0.046 0.000 2.471 99 R HA 0.323 4.663 4.340 -0.000 0.000 0.292 99 R C 0.870 177.165 176.300 -0.009 0.000 1.192 99 R CA 0.246 56.330 56.100 -0.027 0.000 1.257 99 R CB 0.292 30.536 30.300 -0.094 0.000 1.130 99 R HN 0.974 nan 8.270 nan 0.000 0.558 100 G N 2.186 110.990 108.800 0.007 0.000 2.572 100 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.216 100 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.216 100 G C 0.348 175.236 174.900 -0.021 0.000 1.133 100 G CA -0.041 45.066 45.100 0.011 0.000 0.791 100 G HN 0.520 nan 8.290 nan 0.000 0.538 101 Q N -0.209 119.576 119.800 -0.025 0.000 2.364 101 Q HA 0.397 4.737 4.340 -0.000 0.000 0.267 101 Q C 1.380 177.363 176.000 -0.029 0.000 0.999 101 Q CA 0.428 56.228 55.803 -0.005 0.000 0.886 101 Q CB 0.947 29.727 28.738 0.071 0.000 1.243 101 Q HN 0.321 nan 8.270 nan 0.000 0.415 102 G N 2.274 111.063 108.800 -0.019 0.000 2.620 102 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.315 102 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.315 102 G C -0.071 174.781 174.900 -0.081 0.000 1.179 102 G CA 0.237 45.317 45.100 -0.034 0.000 0.971 102 G HN 0.601 nan 8.290 nan 0.000 0.544 103 R N 2.528 122.949 120.500 -0.132 0.000 2.204 103 R HA 0.457 4.797 4.340 -0.000 0.000 0.341 103 R C -2.548 173.547 176.300 -0.341 0.000 1.035 103 R CA -1.726 54.223 56.100 -0.251 0.000 0.887 103 R CB 0.743 30.846 30.300 -0.330 0.000 1.114 103 R HN 0.235 nan 8.270 nan 0.000 0.473 104 P HA 0.054 nan 4.420 nan 0.000 0.268 104 P C -1.347 175.713 177.300 -0.400 0.000 1.204 104 P CA 0.290 63.299 63.100 -0.152 0.000 0.768 104 P CB 0.250 32.003 31.700 0.088 0.000 0.842 105 Y N 2.464 122.662 120.300 -0.171 0.000 2.462 105 Y HA 0.618 5.168 4.550 -0.000 0.000 0.346 105 Y C -0.303 175.543 175.900 -0.089 0.000 0.976 105 Y CA 0.072 57.983 58.100 -0.315 0.000 1.044 105 Y CB 1.476 39.803 38.460 -0.222 0.000 1.230 105 Y HN 0.519 nan 8.280 nan 0.000 0.455 106 W N 0.918 122.302 121.300 0.139 0.000 3.075 106 W HA 0.855 5.515 4.660 -0.000 0.000 0.334 106 W C -0.429 176.171 176.519 0.134 0.000 1.243 106 W CA -1.867 55.528 57.345 0.084 0.000 1.170 106 W CB 0.375 29.825 29.460 -0.016 0.000 1.452 106 W HN 0.754 nan 8.180 nan 0.000 0.572 107 G N 0.352 109.431 108.800 0.464 0.000 2.508 107 G HA2 0.239 4.199 3.960 -0.000 0.000 0.278 107 G HA3 0.239 4.199 3.960 -0.000 0.000 0.278 107 G C 0.221 175.419 174.900 0.498 0.000 1.389 107 G CA -0.427 44.884 45.100 0.352 0.000 1.050 107 G HN 0.543 nan 8.290 nan 0.000 0.522 108 Q N -0.448 119.541 119.800 0.314 0.000 2.389 108 Q HA 0.193 4.533 4.340 -0.000 0.000 0.204 108 Q C 1.259 177.380 176.000 0.201 0.000 0.944 108 Q CA 0.908 56.886 55.803 0.291 0.000 0.908 108 Q CB 0.062 28.896 28.738 0.160 0.000 1.002 108 Q HN 1.123 nan 8.270 nan 0.000 0.493 109 G N 0.382 109.220 108.800 0.064 0.000 2.692 109 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 109 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 109 G C -0.795 174.032 174.900 -0.123 0.000 1.243 109 G CA -0.128 44.777 45.100 -0.325 0.000 0.782 109 G HN 0.102 nan 8.290 nan 0.000 0.625 110 T N 0.412 114.915 114.554 -0.085 0.000 2.881 110 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 110 T C -0.376 174.329 174.700 0.008 0.000 1.000 110 T CA -0.427 61.669 62.100 -0.007 0.000 0.978 110 T CB 1.178 70.072 68.868 0.042 0.000 0.997 110 T HN 1.499 nan 8.240 nan 0.000 0.443 111 L N 6.506 127.728 121.223 -0.002 0.000 2.290 111 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 111 L C -0.922 175.963 176.870 0.024 0.000 1.078 111 L CA -0.017 54.837 54.840 0.025 0.000 0.815 111 L CB 0.927 42.984 42.059 -0.003 0.000 1.162 111 L HN 0.448 nan 8.230 nan 0.000 0.435 112 V N 4.121 124.083 119.914 0.080 0.000 2.378 112 V HA 0.485 4.605 4.120 -0.000 0.000 0.288 112 V C -0.041 176.098 176.094 0.074 0.000 1.016 112 V CA -0.349 61.960 62.300 0.016 0.000 0.840 112 V CB 1.572 33.325 31.823 -0.117 0.000 0.994 112 V HN 0.884 nan 8.190 nan 0.000 0.431 113 T N 1.998 116.582 114.554 0.049 0.000 2.809 113 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 113 T C -0.659 174.101 174.700 0.100 0.000 1.015 113 T CA -0.636 61.515 62.100 0.086 0.000 0.954 113 T CB 1.224 70.135 68.868 0.073 0.000 0.950 113 T HN 0.212 nan 8.240 nan 0.000 0.450 114 V N 3.732 123.713 119.914 0.112 0.000 2.320 114 V HA 0.651 4.770 4.120 -0.000 0.000 0.265 114 V C 0.344 176.514 176.094 0.127 0.000 1.048 114 V CA -0.296 62.062 62.300 0.097 0.000 0.865 114 V CB 0.262 32.137 31.823 0.086 0.000 1.043 114 V HN 1.062 nan 8.190 nan 0.000 0.474 115 S N 3.174 118.955 115.700 0.133 0.000 2.579 115 S HA 0.762 5.232 4.470 -0.000 0.000 0.272 115 S C 0.576 175.193 174.600 0.028 0.000 1.141 115 S CA 0.294 58.570 58.200 0.126 0.000 0.843 115 S CB 2.214 65.609 63.200 0.325 0.000 1.122 115 S HN 0.734 nan 8.310 nan 0.000 0.468 116 A N 1.894 124.685 122.820 -0.048 0.000 2.140 116 A HA 0.722 5.042 4.320 -0.000 0.000 0.209 116 A C 1.125 178.608 177.584 -0.168 0.000 1.181 116 A CA 0.700 52.691 52.037 -0.077 0.000 0.824 116 A CB -0.798 18.163 19.000 -0.065 0.000 0.879 116 A HN 1.366 nan 8.150 nan 0.000 0.480 117 A N 0.563 123.185 122.820 -0.330 0.000 2.555 117 A HA 0.371 4.691 4.320 -0.000 0.000 0.233 117 A C -0.133 177.154 177.584 -0.494 0.000 1.060 117 A CA 0.264 51.946 52.037 -0.591 0.000 0.759 117 A CB -0.032 18.199 19.000 -1.282 0.000 0.995 117 A HN 0.258 nan 8.150 nan 0.000 0.506 118 K N 1.344 121.540 120.400 -0.340 0.000 2.227 118 K HA 0.374 4.693 4.320 -0.000 0.000 0.280 118 K C 0.498 177.093 176.600 -0.008 0.000 1.041 118 K CA 0.078 56.288 56.287 -0.127 0.000 0.905 118 K CB 1.186 33.646 32.500 -0.068 0.000 1.068 118 K HN 0.701 nan 8.250 nan 0.000 0.470 119 T N 1.390 116.041 114.554 0.161 0.000 2.793 119 T HA 0.093 4.443 4.350 -0.000 0.000 0.289 119 T C 0.108 174.952 174.700 0.240 0.000 0.956 119 T CA -0.306 61.994 62.100 0.335 0.000 1.177 119 T CB -0.565 68.482 68.868 0.299 0.000 0.897 119 T HN 0.624 nan 8.240 nan 0.000 0.533 120 T N 4.034 118.752 114.554 0.274 0.000 2.855 120 T HA 0.671 5.021 4.350 -0.000 0.000 0.281 120 T C -2.728 172.061 174.700 0.149 0.000 1.007 120 T CA -2.078 60.124 62.100 0.171 0.000 1.009 120 T CB 1.778 70.718 68.868 0.119 0.000 0.983 120 T HN 0.511 nan 8.240 nan 0.000 0.455 121 P HA 0.299 nan 4.420 nan 0.000 0.272 121 P C -2.684 174.548 177.300 -0.113 0.000 1.240 121 P CA -1.454 61.623 63.100 -0.038 0.000 0.791 121 P CB -0.247 31.455 31.700 0.003 0.000 0.978 122 P HA 0.170 nan 4.420 nan 0.000 0.286 122 P C -0.661 176.535 177.300 -0.173 0.000 1.261 122 P CA -0.357 62.624 63.100 -0.198 0.000 0.821 122 P CB 0.785 32.209 31.700 -0.460 0.000 1.013 123 S N 1.234 116.832 115.700 -0.168 0.000 2.422 123 S HA 0.305 4.774 4.470 -0.000 0.000 0.298 123 S C 0.128 174.399 174.600 -0.548 0.000 1.118 123 S CA -0.547 57.438 58.200 -0.358 0.000 1.083 123 S CB 0.331 63.316 63.200 -0.359 0.000 0.971 123 S HN 0.190 nan 8.310 nan 0.000 0.478 124 V N 5.167 124.777 119.914 -0.506 0.000 2.383 124 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 124 V C -1.125 174.713 176.094 -0.428 0.000 1.036 124 V CA -0.548 61.520 62.300 -0.385 0.000 0.889 124 V CB 0.232 31.919 31.823 -0.226 0.000 0.985 124 V HN 0.727 nan 8.190 nan 0.000 0.459 125 Y N 6.159 126.471 120.300 0.020 0.000 2.350 125 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 125 Y C -2.144 173.786 175.900 0.049 0.000 0.961 125 Y CA -3.262 54.858 58.100 0.033 0.000 1.100 125 Y CB 1.951 40.438 38.460 0.044 0.000 1.179 125 Y HN 0.437 nan 8.280 nan 0.000 0.454 126 P HA 0.328 nan 4.420 nan 0.000 0.280 126 P C -0.998 176.411 177.300 0.182 0.000 1.244 126 P CA -0.267 62.932 63.100 0.165 0.000 0.784 126 P CB 1.510 33.285 31.700 0.124 0.000 0.913 127 A N 2.730 125.673 122.820 0.204 0.000 2.399 127 A HA 0.658 4.977 4.320 -0.000 0.000 0.327 127 A C -0.095 177.609 177.584 0.199 0.000 1.367 127 A CA -0.594 51.553 52.037 0.184 0.000 0.842 127 A CB 0.059 19.171 19.000 0.187 0.000 1.142 127 A HN 0.626 nan 8.150 nan 0.000 0.495 128 A N 3.360 126.289 122.820 0.182 0.000 2.384 128 A HA 0.929 5.249 4.320 -0.000 0.000 0.312 128 A C -2.612 175.068 177.584 0.159 0.000 1.113 128 A CA -1.720 50.452 52.037 0.224 0.000 0.779 128 A CB 0.540 19.699 19.000 0.266 0.000 1.307 128 A HN 0.626 nan 8.150 nan 0.000 0.436 129 P HA 0.167 nan 4.420 nan 0.000 0.265 129 P C 0.623 177.945 177.300 0.036 0.000 1.222 129 P CA 0.513 63.639 63.100 0.044 0.000 0.767 129 P CB 0.629 32.299 31.700 -0.050 0.000 0.801 130 G N 2.799 111.617 108.800 0.029 0.000 2.711 130 G HA2 0.141 4.101 3.960 -0.000 0.000 0.186 130 G HA3 0.141 4.101 3.960 -0.000 0.000 0.186 130 G C -0.265 174.638 174.900 0.004 0.000 1.635 130 G CA -0.118 44.997 45.100 0.025 0.000 1.065 130 G HN 0.784 nan 8.290 nan 0.000 0.545 131 C N -1.853 117.448 119.300 0.002 0.000 2.255 131 C HA 0.768 5.228 4.460 -0.000 0.000 0.326 131 C C 0.809 175.792 174.990 -0.013 0.000 1.258 131 C CA -0.394 58.620 59.018 -0.007 0.000 1.676 131 C CB -0.125 27.615 27.740 -0.001 0.000 2.314 131 C HN 2.079 nan 8.230 nan 0.000 0.509 132 G N 3.608 112.394 108.800 -0.023 0.000 2.851 132 G HA2 0.047 4.006 3.960 -0.000 0.000 0.272 132 G HA3 0.047 4.006 3.960 -0.000 0.000 0.272 132 G C -1.022 173.862 174.900 -0.026 0.000 1.100 132 G CA -0.050 45.036 45.100 -0.024 0.000 1.197 132 G HN 0.984 nan 8.290 nan 0.000 0.561 133 D N -0.225 120.151 120.400 -0.039 0.000 2.837 133 D HA 0.402 5.041 4.640 -0.000 0.000 0.220 133 D C 0.085 176.352 176.300 -0.055 0.000 1.236 133 D CA -0.147 53.829 54.000 -0.039 0.000 0.838 133 D CB 1.642 42.421 40.800 -0.034 0.000 1.647 133 D HN 0.226 nan 8.370 nan 0.000 0.486 134 T N 0.922 115.449 114.554 -0.044 0.000 2.765 134 T HA 0.284 4.633 4.350 -0.000 0.000 0.284 134 T C 0.467 175.126 174.700 -0.068 0.000 0.946 134 T CA 0.606 62.676 62.100 -0.049 0.000 1.185 134 T CB -0.347 68.501 68.868 -0.032 0.000 0.887 134 T HN 0.537 nan 8.240 nan 0.000 0.532 135 T N 2.385 116.880 114.554 -0.098 0.000 2.541 135 T HA 0.826 5.175 4.350 -0.000 0.000 0.222 135 T C 1.333 175.960 174.700 -0.121 0.000 0.819 135 T CA 0.217 62.233 62.100 -0.140 0.000 1.203 135 T CB 0.544 69.262 68.868 -0.249 0.000 1.640 135 T HN 1.213 nan 8.240 nan 0.000 0.507 136 G N 1.153 109.854 108.800 -0.164 0.000 2.595 136 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.297 136 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.297 136 G C 0.581 175.448 174.900 -0.054 0.000 1.181 136 G CA 0.619 45.654 45.100 -0.108 0.000 0.963 136 G HN 1.791 nan 8.290 nan 0.000 0.541 137 S N 1.356 117.036 115.700 -0.034 0.000 2.973 137 S HA 0.372 4.842 4.470 -0.000 0.000 0.357 137 S C 0.637 175.231 174.600 -0.009 0.000 1.159 137 S CA 1.437 59.629 58.200 -0.014 0.000 1.423 137 S CB -1.445 61.747 63.200 -0.013 0.000 1.115 137 S HN 2.169 nan 8.310 nan 0.000 0.563 138 S N 1.674 117.378 115.700 0.006 0.000 3.209 138 S HA -0.138 4.332 4.470 -0.000 0.000 0.787 138 S C -0.441 174.164 174.600 0.008 0.000 0.904 138 S CA 0.352 58.560 58.200 0.013 0.000 1.341 138 S CB -1.084 62.117 63.200 0.002 0.000 1.100 138 S HN 1.147 nan 8.310 nan 0.000 0.534 139 V N 4.481 124.416 119.914 0.035 0.000 2.815 139 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 139 V C 0.242 176.370 176.094 0.056 0.000 1.064 139 V CA -0.330 61.989 62.300 0.032 0.000 0.952 139 V CB 2.432 34.268 31.823 0.021 0.000 1.020 139 V HN 0.889 nan 8.190 nan 0.000 0.439 140 T N 7.340 121.924 114.554 0.050 0.000 2.753 140 T HA 0.561 4.910 4.350 -0.000 0.000 0.297 140 T C -0.354 174.399 174.700 0.089 0.000 0.981 140 T CA -0.030 62.099 62.100 0.048 0.000 0.956 140 T CB 0.264 69.164 68.868 0.052 0.000 0.936 140 T HN 0.480 nan 8.240 nan 0.000 0.463 141 L N 2.342 123.601 121.223 0.060 0.000 2.322 141 L HA 0.940 5.279 4.340 -0.000 0.000 0.269 141 L C 0.665 177.582 176.870 0.078 0.000 1.012 141 L CA -0.785 54.131 54.840 0.127 0.000 0.815 141 L CB 2.078 44.238 42.059 0.169 0.000 1.295 141 L HN 0.794 nan 8.230 nan 0.000 0.438 142 G N -0.102 108.878 108.800 0.301 0.000 2.576 142 G HA2 0.511 4.471 3.960 -0.000 0.000 0.290 142 G HA3 0.511 4.471 3.960 -0.000 0.000 0.290 142 G C -2.223 172.990 174.900 0.523 0.000 1.442 142 G CA -0.352 45.028 45.100 0.466 0.000 0.792 142 G HN 0.578 nan 8.290 nan 0.000 0.491 143 c N 0.011 118.913 118.600 0.503 0.000 2.441 143 c HA 0.689 5.259 4.570 -0.000 0.000 0.318 143 c C -0.267 173.955 174.090 0.221 0.000 1.222 143 c CA -0.614 55.867 56.329 0.253 0.000 1.474 143 c CB 0.604 43.135 42.510 0.036 0.000 2.125 143 c HN 0.795 nan 8.230 nan 0.000 0.479 144 L N 4.744 126.085 121.223 0.197 0.000 2.275 144 L HA 0.751 5.090 4.340 -0.000 0.000 0.288 144 L C -0.620 176.332 176.870 0.136 0.000 1.046 144 L CA 0.246 55.208 54.840 0.203 0.000 0.805 144 L CB 1.167 43.380 42.059 0.257 0.000 1.193 144 L HN 0.517 nan 8.230 nan 0.000 0.426 145 V N 6.168 126.161 119.914 0.131 0.000 2.349 145 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 145 V C -0.218 176.018 176.094 0.235 0.000 1.014 145 V CA -0.660 61.679 62.300 0.066 0.000 0.826 145 V CB 0.892 32.696 31.823 -0.032 0.000 1.009 145 V HN 0.873 nan 8.190 nan 0.000 0.431 146 K N 2.287 122.805 120.400 0.197 0.000 2.433 146 K HA 0.853 5.173 4.320 -0.000 0.000 0.252 146 K C 0.512 177.248 176.600 0.225 0.000 1.015 146 K CA -0.360 56.085 56.287 0.263 0.000 0.860 146 K CB 2.226 34.863 32.500 0.229 0.000 1.359 146 K HN 0.917 nan 8.250 nan 0.000 0.452 147 G N 0.446 109.344 108.800 0.163 0.000 2.137 147 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 147 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 147 G C -0.630 174.358 174.900 0.147 0.000 1.002 147 G CA 0.880 46.048 45.100 0.112 0.000 0.702 147 G HN 0.762 nan 8.290 nan 0.000 0.515 148 Y N -2.564 117.761 120.300 0.042 0.000 2.587 148 Y HA 0.847 5.397 4.550 -0.000 0.000 0.337 148 Y C 0.602 176.652 175.900 0.250 0.000 1.065 148 Y CA -2.165 55.952 58.100 0.028 0.000 1.126 148 Y CB 0.926 39.244 38.460 -0.236 0.000 1.279 148 Y HN 0.108 nan 8.280 nan 0.000 0.489 149 F N 2.237 122.324 119.950 0.228 0.000 2.468 149 F HA 0.487 5.014 4.527 -0.000 0.000 0.250 149 F C -1.980 174.089 175.800 0.449 0.000 0.990 149 F CA -0.995 57.132 58.000 0.212 0.000 1.043 149 F CB -0.614 38.462 39.000 0.126 0.000 1.184 149 F HN 0.365 nan 8.300 nan 0.000 0.690 150 P HA -0.107 nan 4.420 nan 0.000 0.247 150 P C 0.349 177.708 177.300 0.099 0.000 1.141 150 P CA 0.780 63.750 63.100 -0.217 0.000 0.858 150 P CB 0.170 31.849 31.700 -0.035 0.000 0.804 151 E N 3.975 124.117 120.200 -0.096 0.000 2.164 151 E HA -0.220 4.130 4.350 -0.000 0.000 0.206 151 E C 0.308 176.943 176.600 0.059 0.000 1.032 151 E CA 1.149 57.431 56.400 -0.196 0.000 0.832 151 E CB -0.228 29.025 29.700 -0.745 0.000 0.742 151 E HN 0.547 nan 8.360 nan 0.000 0.460 152 S N 0.654 116.330 115.700 -0.041 0.000 3.184 152 S HA 0.098 4.568 4.470 -0.000 0.000 0.376 152 S C -0.274 174.316 174.600 -0.016 0.000 1.163 152 S CA -0.169 58.000 58.200 -0.051 0.000 1.314 152 S CB 0.708 63.849 63.200 -0.100 0.000 0.962 152 S HN 0.225 nan 8.310 nan 0.000 0.543 153 V N 2.792 122.714 119.914 0.013 0.000 2.932 153 V HA 0.783 4.902 4.120 -0.000 0.000 0.307 153 V C -0.506 175.564 176.094 -0.040 0.000 1.147 153 V CA -0.156 62.133 62.300 -0.018 0.000 0.951 153 V CB 2.541 34.262 31.823 -0.171 0.000 1.031 153 V HN 1.010 nan 8.190 nan 0.000 0.426 154 T N 5.112 119.637 114.554 -0.049 0.000 2.881 154 T HA 0.720 5.070 4.350 -0.000 0.000 0.290 154 T C -1.328 173.342 174.700 -0.049 0.000 1.000 154 T CA -0.347 61.733 62.100 -0.033 0.000 0.978 154 T CB 1.373 70.227 68.868 -0.023 0.000 0.997 154 T HN 0.669 nan 8.240 nan 0.000 0.443 155 V N 4.949 124.849 119.914 -0.024 0.000 2.483 155 V HA 0.685 4.805 4.120 -0.000 0.000 0.295 155 V C 0.156 176.236 176.094 -0.023 0.000 1.035 155 V CA -0.581 61.685 62.300 -0.056 0.000 0.896 155 V CB 1.929 33.749 31.823 -0.004 0.000 0.986 155 V HN 1.080 nan 8.190 nan 0.000 0.447 156 T N 3.119 117.597 114.554 -0.126 0.000 2.881 156 T HA 0.432 4.782 4.350 -0.000 0.000 0.290 156 T C -1.303 173.303 174.700 -0.157 0.000 1.000 156 T CA -0.329 61.747 62.100 -0.041 0.000 0.978 156 T CB 1.118 69.966 68.868 -0.034 0.000 0.997 156 T HN 0.576 nan 8.240 nan 0.000 0.443 157 W N 3.296 124.586 121.300 -0.018 0.000 2.298 157 W HA 0.424 5.084 4.660 -0.000 0.000 0.327 157 W C 0.801 177.306 176.519 -0.024 0.000 0.988 157 W CA -0.758 56.575 57.345 -0.020 0.000 1.448 157 W CB -0.098 29.352 29.460 -0.017 0.000 1.243 157 W HN 0.768 nan 8.180 nan 0.000 0.388 158 N N 1.224 119.986 118.700 0.103 0.000 2.857 158 N HA -0.309 4.431 4.740 -0.000 0.000 0.242 158 N C 0.612 176.151 175.510 0.050 0.000 0.983 158 N CA 1.970 55.057 53.050 0.062 0.000 0.934 158 N CB -1.281 37.255 38.487 0.083 0.000 1.115 158 N HN 0.458 nan 8.380 nan 0.000 0.593 159 S N -2.814 112.925 115.700 0.065 0.000 3.315 159 S HA -0.119 4.351 4.470 -0.000 0.000 0.283 159 S C 0.511 175.139 174.600 0.047 0.000 1.279 159 S CA 1.077 59.304 58.200 0.046 0.000 0.984 159 S CB -1.491 61.722 63.200 0.021 0.000 1.184 159 S HN 1.031 nan 8.310 nan 0.000 0.653 160 G N 0.247 109.086 108.800 0.064 0.000 3.948 160 G HA2 0.583 4.543 3.960 -0.000 0.000 0.300 160 G HA3 0.583 4.543 3.960 -0.000 0.000 0.300 160 G C -0.166 174.758 174.900 0.040 0.000 1.318 160 G CA 0.427 45.553 45.100 0.042 0.000 0.768 160 G HN 0.653 nan 8.290 nan 0.000 0.504 165 S N 1.554 117.144 115.700 -0.182 0.000 2.552 165 S HA 0.489 4.959 4.470 -0.000 0.000 0.246 165 S C 0.253 174.604 174.600 -0.414 0.000 1.019 165 S CA -0.362 57.671 58.200 -0.279 0.000 1.045 165 S CB -0.042 63.027 63.200 -0.219 0.000 0.784 165 S HN 0.186 nan 8.310 nan 0.000 0.453 166 V N 1.893 121.601 119.914 -0.344 0.000 2.834 166 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 166 V C -0.049 175.860 176.094 -0.309 0.000 1.066 166 V CA -0.377 61.726 62.300 -0.329 0.000 1.052 166 V CB 0.660 32.390 31.823 -0.155 0.000 1.021 166 V HN 0.643 nan 8.190 nan 0.000 0.480 167 H N 0.800 119.748 119.070 -0.203 0.000 2.808 167 H HA 0.272 4.828 4.556 -0.000 0.000 0.268 167 H C -0.660 174.402 175.328 -0.443 0.000 1.306 167 H CA -0.512 55.328 56.048 -0.348 0.000 1.565 167 H CB 1.089 30.643 29.762 -0.346 0.000 1.632 167 H HN 0.647 nan 8.280 nan 0.000 0.525 168 T N 3.901 118.339 114.554 -0.194 0.000 2.728 168 T HA 0.169 4.519 4.350 -0.000 0.000 0.296 168 T C -0.018 174.535 174.700 -0.244 0.000 0.940 168 T CA -0.278 61.765 62.100 -0.095 0.000 1.013 168 T CB -0.031 68.851 68.868 0.024 0.000 0.912 168 T HN 0.194 nan 8.240 nan 0.000 0.484 169 F N 4.013 124.023 119.950 0.099 0.000 2.384 169 F HA 0.387 4.914 4.527 -0.000 0.000 0.338 169 F C -1.675 174.166 175.800 0.069 0.000 1.103 169 F CA -2.596 55.445 58.000 0.068 0.000 1.157 169 F CB 0.080 39.119 39.000 0.066 0.000 1.167 169 F HN 0.342 nan 8.300 nan 0.000 0.529 170 P HA 0.120 nan 4.420 nan 0.000 0.267 170 P C -0.983 176.409 177.300 0.152 0.000 1.200 170 P CA -0.191 62.988 63.100 0.133 0.000 0.772 170 P CB 0.501 32.262 31.700 0.103 0.000 0.855 171 A N 3.627 126.510 122.820 0.105 0.000 2.401 171 A HA 0.424 4.744 4.320 -0.000 0.000 0.259 171 A C -0.310 177.356 177.584 0.136 0.000 1.103 171 A CA -0.268 51.844 52.037 0.124 0.000 0.789 171 A CB -0.319 18.715 19.000 0.056 0.000 1.035 171 A HN 0.510 nan 8.150 nan 0.000 0.491 172 L N 2.280 123.617 121.223 0.190 0.000 2.334 172 L HA 0.406 4.746 4.340 -0.000 0.000 0.276 172 L C -0.517 176.498 176.870 0.242 0.000 1.014 172 L CA -0.977 53.978 54.840 0.191 0.000 0.815 172 L CB 1.693 43.822 42.059 0.117 0.000 1.268 172 L HN 0.661 nan 8.230 nan 0.000 0.428 173 L N 3.312 124.654 121.223 0.198 0.000 2.290 173 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 173 L C -0.382 176.455 176.870 -0.055 0.000 1.078 173 L CA 0.515 55.327 54.840 -0.047 0.000 0.815 173 L CB 1.012 42.972 42.059 -0.166 0.000 1.162 173 L HN 0.625 nan 8.230 nan 0.000 0.435 174 Q N 3.094 122.838 119.800 -0.093 0.000 2.290 174 Q HA 0.351 4.691 4.340 -0.000 0.000 0.269 174 Q C -0.152 175.806 176.000 -0.070 0.000 1.016 174 Q CA -0.333 55.439 55.803 -0.051 0.000 0.754 174 Q CB 1.347 30.077 28.738 -0.013 0.000 1.247 174 Q HN 0.801 nan 8.270 nan 0.000 0.451 175 S N 2.815 118.479 115.700 -0.059 0.000 3.581 175 S HA -0.263 4.207 4.470 -0.000 0.000 0.354 175 S C 0.842 175.392 174.600 -0.083 0.000 1.059 175 S CA 1.176 59.342 58.200 -0.057 0.000 1.060 175 S CB -1.612 61.565 63.200 -0.038 0.000 0.908 175 S HN 1.332 nan 8.310 nan 0.000 0.475 176 G N -1.027 107.703 108.800 -0.117 0.000 2.225 176 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.254 176 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.254 176 G C -0.039 174.758 174.900 -0.172 0.000 0.988 176 G CA 0.357 45.372 45.100 -0.141 0.000 0.625 176 G HN 0.692 nan 8.290 nan 0.000 0.527 177 L N 0.014 121.131 121.223 -0.177 0.000 2.331 177 L HA 0.669 5.009 4.340 -0.000 0.000 0.275 177 L C 0.104 176.787 176.870 -0.311 0.000 1.022 177 L CA -1.436 53.294 54.840 -0.183 0.000 0.812 177 L CB 1.199 43.215 42.059 -0.072 0.000 1.257 177 L HN 0.035 nan 8.230 nan 0.000 0.435 178 Y N 0.481 120.562 120.300 -0.365 0.000 2.310 178 Y HA 0.401 4.951 4.550 -0.000 0.000 0.326 178 Y C 0.349 175.956 175.900 -0.488 0.000 1.151 178 Y CA -0.390 57.380 58.100 -0.550 0.000 1.195 178 Y CB 1.765 39.665 38.460 -0.934 0.000 1.210 178 Y HN 0.386 nan 8.280 nan 0.000 0.483 179 T N 5.030 119.629 114.554 0.074 0.000 2.928 179 T HA 0.617 4.967 4.350 -0.000 0.000 0.296 179 T C -0.901 173.952 174.700 0.255 0.000 1.000 179 T CA -0.797 61.426 62.100 0.205 0.000 0.989 179 T CB 0.781 69.735 68.868 0.144 0.000 1.005 179 T HN 0.516 nan 8.240 nan 0.000 0.442 180 M N 0.896 120.691 119.600 0.325 0.000 2.575 180 M HA 0.891 5.371 4.480 -0.000 0.000 0.284 180 M C -0.614 175.837 176.300 0.252 0.000 1.253 180 M CA -0.764 54.700 55.300 0.273 0.000 0.861 180 M CB 1.825 34.596 32.600 0.284 0.000 1.733 180 M HN 0.397 nan 8.290 nan 0.000 0.462 181 S N 0.006 115.876 115.700 0.282 0.000 2.634 181 S HA 0.934 5.404 4.470 -0.000 0.000 0.296 181 S C -0.799 174.076 174.600 0.459 0.000 1.104 181 S CA -0.667 57.717 58.200 0.306 0.000 0.920 181 S CB 1.710 65.032 63.200 0.205 0.000 1.111 181 S HN 1.149 nan 8.310 nan 0.000 0.493 182 S N 0.853 116.824 115.700 0.452 0.000 2.668 182 S HA 0.655 5.125 4.470 -0.000 0.000 0.277 182 S C -0.840 174.043 174.600 0.472 0.000 1.170 182 S CA -0.514 57.973 58.200 0.478 0.000 0.994 182 S CB 0.825 64.317 63.200 0.487 0.000 1.051 182 S HN 1.256 nan 8.310 nan 0.000 0.484 183 S N 3.256 119.154 115.700 0.331 0.000 2.578 183 S HA 0.903 5.372 4.470 -0.000 0.000 0.301 183 S C -0.542 173.895 174.600 -0.272 0.000 1.091 183 S CA -0.685 57.584 58.200 0.116 0.000 1.032 183 S CB 1.654 65.017 63.200 0.273 0.000 1.064 183 S HN 0.976 nan 8.310 nan 0.000 0.508 184 V N 1.281 120.887 119.914 -0.512 0.000 3.130 184 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 184 V C -1.148 174.742 176.094 -0.340 0.000 1.158 184 V CA -0.120 61.781 62.300 -0.666 0.000 1.029 184 V CB 2.425 33.473 31.823 -1.291 0.000 1.057 184 V HN 1.408 nan 8.190 nan 0.000 0.436 185 T N 1.451 115.847 114.554 -0.263 0.000 2.971 185 T HA 0.787 5.137 4.350 -0.000 0.000 0.304 185 T C -0.970 173.679 174.700 -0.084 0.000 1.038 185 T CA -0.277 61.748 62.100 -0.124 0.000 1.007 185 T CB 1.113 69.924 68.868 -0.095 0.000 1.055 185 T HN 1.702 nan 8.240 nan 0.000 0.451 186 V N -1.039 118.869 119.914 -0.009 0.000 3.147 186 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 186 V C -3.101 173.033 176.094 0.067 0.000 1.209 186 V CA -2.791 59.522 62.300 0.021 0.000 1.023 186 V CB 2.126 33.970 31.823 0.035 0.000 1.059 186 V HN 0.822 nan 8.190 nan 0.000 0.435 187 P HA 0.168 nan 4.420 nan 0.000 0.275 187 P C 0.769 178.140 177.300 0.119 0.000 1.228 187 P CA 0.265 63.403 63.100 0.063 0.000 0.786 187 P CB 1.737 33.462 31.700 0.041 0.000 0.927 188 S N 2.276 118.035 115.700 0.098 0.000 2.419 188 S HA -0.129 4.340 4.470 -0.000 0.000 0.233 188 S C 1.880 176.577 174.600 0.163 0.000 1.016 188 S CA 1.722 60.006 58.200 0.140 0.000 0.974 188 S CB -0.901 62.288 63.200 -0.019 0.000 0.786 188 S HN 0.645 nan 8.310 nan 0.000 0.492 189 S N -0.725 115.034 115.700 0.098 0.000 2.440 189 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 189 S C 1.661 176.320 174.600 0.098 0.000 1.010 189 S CA 1.703 59.952 58.200 0.081 0.000 0.972 189 S CB -0.728 62.502 63.200 0.050 0.000 0.774 189 S HN 0.531 nan 8.310 nan 0.000 0.501 190 T N -0.276 114.351 114.554 0.122 0.000 3.043 190 T HA 0.113 4.463 4.350 -0.000 0.000 0.272 190 T C 1.044 175.821 174.700 0.129 0.000 0.990 190 T CA -0.087 62.071 62.100 0.098 0.000 0.897 190 T CB -0.440 68.464 68.868 0.060 0.000 1.111 190 T HN 0.627 nan 8.240 nan 0.000 0.529 191 W N 4.026 125.333 121.300 0.012 0.000 2.304 191 W HA -0.030 4.630 4.660 -0.000 0.000 0.315 191 W C -1.808 174.726 176.519 0.025 0.000 1.233 191 W CA 1.221 58.577 57.345 0.019 0.000 1.261 191 W CB -1.420 28.050 29.460 0.016 0.000 1.150 191 W HN 0.261 nan 8.180 nan 0.000 0.494 192 P HA 0.117 nan 4.420 nan 0.000 0.237 192 P C -0.638 176.619 177.300 -0.072 0.000 1.723 192 P CA 0.476 63.553 63.100 -0.038 0.000 0.882 192 P CB -0.029 31.771 31.700 0.166 0.000 1.810 196 V N 3.266 123.091 119.914 -0.148 0.000 2.347 196 V HA 0.808 4.928 4.120 -0.000 0.000 0.280 196 V C 0.428 176.542 176.094 0.034 0.000 1.021 196 V CA -0.358 61.933 62.300 -0.015 0.000 0.847 196 V CB 1.446 33.261 31.823 -0.014 0.000 0.990 196 V HN 1.076 nan 8.190 nan 0.000 0.444 197 T N 4.780 119.363 114.554 0.048 0.000 2.881 197 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 197 T C -0.426 174.105 174.700 -0.282 0.000 1.000 197 T CA -0.493 61.554 62.100 -0.089 0.000 0.978 197 T CB 0.783 69.595 68.868 -0.093 0.000 0.997 197 T HN 0.973 nan 8.240 nan 0.000 0.443 198 c N 3.455 121.675 118.600 -0.633 0.000 2.329 198 c HA 0.874 5.443 4.570 -0.000 0.000 0.329 198 c C 0.471 174.210 174.090 -0.586 0.000 1.275 198 c CA -0.877 54.775 56.329 -1.129 0.000 1.726 198 c CB 0.072 41.525 42.510 -1.762 0.000 2.291 198 c HN 0.790 nan 8.230 nan 0.000 0.514 199 S N 3.043 118.461 115.700 -0.469 0.000 2.520 199 S HA 0.569 5.038 4.470 -0.000 0.000 0.324 199 S C -0.558 173.902 174.600 -0.233 0.000 1.069 199 S CA -0.345 57.691 58.200 -0.272 0.000 1.121 199 S CB 0.272 63.365 63.200 -0.178 0.000 0.971 199 S HN 0.816 nan 8.310 nan 0.000 0.463 200 V N 5.036 124.825 119.914 -0.207 0.000 2.364 200 V HA 0.676 4.796 4.120 -0.000 0.000 0.272 200 V C 0.587 176.608 176.094 -0.121 0.000 1.036 200 V CA -0.512 61.685 62.300 -0.172 0.000 0.880 200 V CB 0.654 32.360 31.823 -0.194 0.000 0.991 200 V HN 0.972 nan 8.190 nan 0.000 0.460 201 A N 3.915 126.682 122.820 -0.089 0.000 2.324 201 A HA 0.716 5.036 4.320 -0.000 0.000 0.330 201 A C -0.209 177.376 177.584 0.001 0.000 1.165 201 A CA -0.413 51.597 52.037 -0.046 0.000 0.813 201 A CB 0.651 19.623 19.000 -0.047 0.000 1.197 201 A HN 0.960 nan 8.150 nan 0.000 0.484 202 H N 4.630 123.637 119.070 -0.104 0.000 2.643 202 H HA 0.188 4.744 4.556 -0.000 0.000 0.229 202 H C -2.228 173.073 175.328 -0.044 0.000 1.410 202 H CA -1.191 54.799 56.048 -0.096 0.000 1.458 202 H CB 1.416 31.098 29.762 -0.134 0.000 1.792 202 H HN 0.515 nan 8.280 nan 0.000 0.563 203 P HA -0.219 nan 4.420 nan 0.000 0.217 203 P C 1.317 178.524 177.300 -0.154 0.000 1.158 203 P CA 1.863 64.888 63.100 -0.125 0.000 0.887 203 P CB 0.048 31.685 31.700 -0.105 0.000 0.792 204 A N -0.819 121.819 122.820 -0.303 0.000 2.272 204 A HA -0.081 4.238 4.320 -0.000 0.000 0.213 204 A C 2.292 179.841 177.584 -0.057 0.000 1.183 204 A CA 1.828 53.745 52.037 -0.201 0.000 0.719 204 A CB -1.082 17.764 19.000 -0.257 0.000 0.771 204 A HN 0.353 nan 8.150 nan 0.000 0.484 205 S N -2.468 113.234 115.700 0.003 0.000 2.687 205 S HA 0.384 4.854 4.470 -0.000 0.000 0.247 205 S C 1.157 175.817 174.600 0.099 0.000 1.050 205 S CA 1.151 59.459 58.200 0.180 0.000 1.063 205 S CB -0.176 63.311 63.200 0.478 0.000 1.039 205 S HN 1.774 nan 8.310 nan 0.000 0.580 206 G N 1.805 110.630 108.800 0.042 0.000 2.225 206 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.267 206 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.267 206 G C 0.050 174.968 174.900 0.030 0.000 1.024 206 G CA 0.790 45.904 45.100 0.022 0.000 0.784 206 G HN 0.596 nan 8.290 nan 0.000 0.507 207 T N 0.012 114.599 114.554 0.055 0.000 2.885 207 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 207 T C -0.165 174.541 174.700 0.010 0.000 1.019 207 T CA -0.038 62.082 62.100 0.033 0.000 1.010 207 T CB 2.140 71.033 68.868 0.041 0.000 1.022 207 T HN 0.235 nan 8.240 nan 0.000 0.466 208 T N 1.986 116.527 114.554 -0.022 0.000 3.170 208 T HA 0.459 4.809 4.350 -0.000 0.000 0.315 208 T C -0.726 173.934 174.700 -0.067 0.000 0.967 208 T CA -0.482 61.590 62.100 -0.046 0.000 1.024 208 T CB 0.931 69.773 68.868 -0.043 0.000 1.018 208 T HN 0.372 nan 8.240 nan 0.000 0.449 209 V N 3.230 123.087 119.914 -0.095 0.000 2.483 209 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 209 V C -0.674 175.340 176.094 -0.133 0.000 1.035 209 V CA -0.792 61.443 62.300 -0.108 0.000 0.896 209 V CB 1.957 33.704 31.823 -0.127 0.000 0.986 209 V HN 0.818 nan 8.190 nan 0.000 0.447 210 D N 3.065 123.392 120.400 -0.121 0.000 2.629 210 D HA 0.553 5.193 4.640 -0.000 0.000 0.250 210 D C -0.658 175.567 176.300 -0.125 0.000 1.126 210 D CA -0.490 53.425 54.000 -0.142 0.000 0.852 210 D CB 1.867 42.596 40.800 -0.119 0.000 1.335 210 D HN 0.386 nan 8.370 nan 0.000 0.518 211 K N 1.937 122.245 120.400 -0.153 0.000 2.507 211 K HA 0.352 4.672 4.320 -0.000 0.000 0.252 211 K C -0.756 175.780 176.600 -0.107 0.000 0.943 211 K CA -0.817 55.406 56.287 -0.107 0.000 0.808 211 K CB 2.119 34.569 32.500 -0.083 0.000 1.142 211 K HN 0.148 nan 8.250 nan 0.000 0.426 212 K N 3.355 123.712 120.400 -0.072 0.000 2.285 212 K HA 0.202 4.521 4.320 -0.000 0.000 0.286 212 K C -0.328 176.249 176.600 -0.039 0.000 1.072 212 K CA -0.720 55.529 56.287 -0.063 0.000 0.913 212 K CB 0.473 32.936 32.500 -0.063 0.000 1.067 212 K HN 0.177 nan 8.250 nan 0.000 0.479 213 L N 3.734 124.944 121.223 -0.022 0.000 2.456 213 L HA -0.011 4.329 4.340 -0.000 0.000 0.272 213 L C 0.912 177.750 176.870 -0.054 0.000 1.189 213 L CA 0.687 55.533 54.840 0.011 0.000 0.846 213 L CB -0.250 41.856 42.059 0.079 0.000 1.111 213 L HN 0.646 nan 8.230 nan 0.000 0.475 214 E N 0.000 120.224 120.200 0.039 0.000 2.725 214 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 214 E CA 0.000 56.444 56.400 0.073 0.000 0.976 214 E CB 0.000 29.848 29.700 0.247 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440