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 2brr_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLEQSGPEL KKPGETVKIS cKASGYTFTN YGMNWVKQAP GKGLKWMGWI DATA SEQUENCE TYTGEPTYAD DFKERFAFSL ETSASAAYLQ LKNEDTATYF cARDYYGSMD DATA SEQUENCE YWGQGTTVTV SSAKTTAPSV YPLAPVCGDT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSQ SITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRGG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.897 176.094 -0.328 0.000 1.182 2 V CA 0.000 62.088 62.300 -0.353 0.000 1.235 2 V CB 0.000 31.249 31.823 -0.956 0.000 1.184 3 Q N 5.061 124.763 119.800 -0.162 0.000 2.391 3 Q HA 0.818 5.158 4.340 0.000 0.000 0.279 3 Q C -2.036 173.963 176.000 -0.002 0.000 1.028 3 Q CA -1.043 54.720 55.803 -0.065 0.000 0.836 3 Q CB 3.177 31.907 28.738 -0.012 0.000 1.414 3 Q HN 0.606 nan 8.270 nan 0.000 0.397 4 L N 1.787 123.033 121.223 0.037 0.000 2.280 4 L HA 0.511 4.851 4.340 0.000 0.000 0.287 4 L C -0.389 176.510 176.870 0.049 0.000 1.023 4 L CA -0.468 54.398 54.840 0.045 0.000 0.819 4 L CB 1.495 43.580 42.059 0.043 0.000 1.212 4 L HN 0.767 nan 8.230 nan 0.000 0.420 5 E N 4.329 124.544 120.200 0.025 0.000 2.155 5 E HA 0.327 4.677 4.350 0.000 0.000 0.264 5 E C -1.106 175.513 176.600 0.031 0.000 0.886 5 E CA -0.557 55.861 56.400 0.031 0.000 0.752 5 E CB 1.425 31.133 29.700 0.014 0.000 1.133 5 E HN 0.571 nan 8.360 nan 0.000 0.414 6 Q N 1.558 121.393 119.800 0.059 0.000 2.205 6 Q HA 0.301 4.641 4.340 0.000 0.000 0.249 6 Q C 0.030 176.070 176.000 0.067 0.000 0.948 6 Q CA -0.792 55.058 55.803 0.079 0.000 0.895 6 Q CB 1.752 30.560 28.738 0.116 0.000 1.249 6 Q HN 0.693 nan 8.270 nan 0.000 0.458 7 S N -0.188 115.559 115.700 0.080 0.000 2.608 7 S HA 0.426 4.896 4.470 0.000 0.000 0.261 7 S C 0.500 175.131 174.600 0.051 0.000 1.314 7 S CA -0.551 57.687 58.200 0.064 0.000 0.992 7 S CB 0.567 63.814 63.200 0.078 0.000 0.935 7 S HN 0.702 nan 8.310 nan 0.000 0.564 8 G N 0.298 109.117 108.800 0.032 0.000 2.621 8 G HA2 0.514 4.474 3.960 0.000 0.000 0.271 8 G HA3 0.514 4.474 3.960 0.000 0.000 0.271 8 G C -2.584 172.324 174.900 0.013 0.000 1.236 8 G CA -1.629 43.480 45.100 0.015 0.000 0.958 8 G HN 0.656 nan 8.290 nan 0.000 0.512 9 P HA 0.162 nan 4.420 nan 0.000 0.269 9 P C -0.720 176.573 177.300 -0.011 0.000 1.209 9 P CA 0.298 63.393 63.100 -0.008 0.000 0.776 9 P CB 1.029 32.710 31.700 -0.033 0.000 0.876 10 E N 1.360 121.561 120.200 0.002 0.000 2.293 10 E HA 0.449 4.799 4.350 0.000 0.000 0.270 10 E C -0.885 175.716 176.600 0.002 0.000 0.879 10 E CA -0.926 55.473 56.400 -0.001 0.000 0.756 10 E CB 2.563 32.270 29.700 0.012 0.000 1.208 10 E HN 0.395 nan 8.360 nan 0.000 0.428 11 L N 2.318 123.539 121.223 -0.004 0.000 2.333 11 L HA 0.470 4.810 4.340 0.000 0.000 0.280 11 L C -1.069 175.823 176.870 0.037 0.000 1.004 11 L CA -0.515 54.335 54.840 0.017 0.000 0.820 11 L CB 0.883 42.945 42.059 0.004 0.000 1.247 11 L HN 0.297 nan 8.230 nan 0.000 0.416 12 K N 4.185 124.620 120.400 0.058 0.000 2.508 12 K HA 0.463 4.784 4.320 0.000 0.000 0.260 12 K C -1.170 175.469 176.600 0.065 0.000 0.949 12 K CA -0.893 55.422 56.287 0.045 0.000 0.834 12 K CB 2.800 35.313 32.500 0.022 0.000 1.365 12 K HN 0.526 nan 8.250 nan 0.000 0.437 13 K N 1.703 122.131 120.400 0.048 0.000 2.154 13 K HA 0.294 4.614 4.320 0.000 0.000 0.264 13 K C -2.344 174.275 176.600 0.031 0.000 1.008 13 K CA -1.709 54.606 56.287 0.047 0.000 0.937 13 K CB 0.233 32.753 32.500 0.033 0.000 1.002 13 K HN 0.186 nan 8.250 nan 0.000 0.469 14 P HA -0.089 nan 4.420 nan 0.000 0.264 14 P C 0.530 177.829 177.300 -0.002 0.000 1.183 14 P CA 0.917 64.028 63.100 0.017 0.000 0.763 14 P CB 0.471 32.183 31.700 0.019 0.000 0.807 15 G N 1.255 110.044 108.800 -0.018 0.000 2.217 15 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 15 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 15 G C 0.297 175.172 174.900 -0.041 0.000 0.990 15 G CA -0.184 44.897 45.100 -0.033 0.000 0.627 15 G HN 0.542 nan 8.290 nan 0.000 0.522 16 E N 0.670 120.850 120.200 -0.033 0.000 2.405 16 E HA 0.517 4.867 4.350 0.000 0.000 0.253 16 E C 0.789 177.349 176.600 -0.066 0.000 1.257 16 E CA 0.467 56.843 56.400 -0.041 0.000 0.960 16 E CB 0.523 30.209 29.700 -0.024 0.000 1.077 16 E HN 0.459 nan 8.360 nan 0.000 0.512 17 T N -2.513 111.999 114.554 -0.071 0.000 2.924 17 T HA 0.614 4.964 4.350 0.000 0.000 0.291 17 T C -0.767 173.883 174.700 -0.083 0.000 1.045 17 T CA -0.843 61.199 62.100 -0.097 0.000 1.015 17 T CB 1.602 70.406 68.868 -0.106 0.000 1.103 17 T HN 0.222 nan 8.240 nan 0.000 0.496 18 V N 0.650 120.501 119.914 -0.105 0.000 2.925 18 V HA 0.791 4.911 4.120 0.000 0.000 0.311 18 V C -1.461 174.571 176.094 -0.103 0.000 1.104 18 V CA -0.936 61.312 62.300 -0.087 0.000 0.954 18 V CB 2.158 33.934 31.823 -0.078 0.000 1.022 18 V HN 1.165 nan 8.190 nan 0.000 0.427 19 K N 5.739 126.100 120.400 -0.065 0.000 2.507 19 K HA 0.644 4.964 4.320 0.000 0.000 0.252 19 K C -1.559 175.057 176.600 0.028 0.000 0.943 19 K CA -0.555 55.708 56.287 -0.040 0.000 0.808 19 K CB 1.561 34.035 32.500 -0.044 0.000 1.142 19 K HN 0.693 nan 8.250 nan 0.000 0.426 20 I N 3.232 123.817 120.570 0.025 0.000 2.412 20 I HA 0.215 4.385 4.170 0.000 0.000 0.296 20 I C 0.165 176.414 176.117 0.220 0.000 0.987 20 I CA -0.597 60.756 61.300 0.089 0.000 1.180 20 I CB 1.979 39.994 38.000 0.024 0.000 1.340 20 I HN 0.646 nan 8.210 nan 0.000 0.455 21 S N 4.605 120.436 115.700 0.219 0.000 2.651 21 S HA 0.573 5.043 4.470 0.000 0.000 0.291 21 S C -0.640 174.019 174.600 0.099 0.000 1.141 21 S CA -0.713 57.527 58.200 0.066 0.000 1.027 21 S CB 1.883 65.103 63.200 0.034 0.000 1.043 21 S HN 0.757 nan 8.310 nan 0.000 0.530 22 c N 3.817 122.400 118.600 -0.028 0.000 2.478 22 c HA 0.588 5.158 4.570 0.000 0.000 0.334 22 c C -1.118 172.906 174.090 -0.110 0.000 1.106 22 c CA -0.736 55.581 56.329 -0.019 0.000 1.363 22 c CB -0.162 42.308 42.510 -0.067 0.000 1.941 22 c HN 0.905 nan 8.230 nan 0.000 0.436 23 K N 4.593 124.937 120.400 -0.094 0.000 2.211 23 K HA 0.652 4.972 4.320 0.000 0.000 0.275 23 K C 0.012 176.565 176.600 -0.078 0.000 1.024 23 K CA 0.007 56.215 56.287 -0.132 0.000 0.887 23 K CB 1.620 34.052 32.500 -0.114 0.000 1.084 23 K HN 0.777 nan 8.250 nan 0.000 0.463 24 A N 2.001 124.760 122.820 -0.102 0.000 2.303 24 A HA 0.639 4.959 4.320 0.000 0.000 0.317 24 A C -0.427 177.073 177.584 -0.140 0.000 1.149 24 A CA -0.453 51.567 52.037 -0.028 0.000 0.822 24 A CB 0.746 19.809 19.000 0.105 0.000 1.131 24 A HN 0.609 nan 8.150 nan 0.000 0.493 25 S N -0.707 114.940 115.700 -0.088 0.000 2.546 25 S HA 0.698 5.168 4.470 0.000 0.000 0.274 25 S C 0.552 175.124 174.600 -0.046 0.000 1.121 25 S CA 0.252 58.392 58.200 -0.101 0.000 0.887 25 S CB 1.787 64.950 63.200 -0.062 0.000 1.094 25 S HN 2.340 nan 8.310 nan 0.000 0.474 26 G N 0.953 109.723 108.800 -0.050 0.000 2.157 26 G HA2 -0.183 3.777 3.960 0.000 0.000 0.239 26 G HA3 -0.183 3.777 3.960 0.000 0.000 0.239 26 G C -0.391 174.573 174.900 0.106 0.000 0.982 26 G CA 0.795 45.900 45.100 0.009 0.000 0.650 26 G HN 1.403 nan 8.290 nan 0.000 0.527 27 Y N -2.277 117.990 120.300 -0.056 0.000 2.689 27 Y HA 0.719 5.269 4.550 0.000 0.000 0.333 27 Y C -0.167 175.795 175.900 0.102 0.000 1.208 27 Y CA -0.921 57.177 58.100 -0.004 0.000 1.055 27 Y CB 0.359 38.741 38.460 -0.130 0.000 1.304 27 Y HN 0.134 nan 8.280 nan 0.000 0.455 28 T N 3.690 118.384 114.554 0.233 0.000 2.738 28 T HA 0.085 4.435 4.350 0.000 0.000 0.293 28 T C 0.521 175.350 174.700 0.215 0.000 0.913 28 T CA -0.041 62.163 62.100 0.173 0.000 1.103 28 T CB -0.180 68.823 68.868 0.225 0.000 0.880 28 T HN 0.636 nan 8.240 nan 0.000 0.526 29 F N 4.016 123.866 119.950 -0.167 0.000 2.120 29 F HA -0.183 4.344 4.527 0.000 0.000 0.300 29 F C 2.510 178.430 175.800 0.200 0.000 1.095 29 F CA 1.965 59.883 58.000 -0.137 0.000 1.249 29 F CB -0.486 38.419 39.000 -0.157 0.000 0.995 29 F HN 0.604 nan 8.300 nan 0.000 0.480 30 T N -2.493 112.184 114.554 0.204 0.000 3.160 30 T HA -0.014 4.336 4.350 0.000 0.000 0.257 30 T C 1.443 176.254 174.700 0.185 0.000 1.147 30 T CA 0.717 62.923 62.100 0.177 0.000 1.064 30 T CB -0.504 68.556 68.868 0.321 0.000 0.949 30 T HN 0.214 nan 8.240 nan 0.000 0.526 31 N N 0.352 119.161 118.700 0.183 0.000 2.415 31 N HA 0.127 4.867 4.740 0.000 0.000 0.176 31 N C -0.831 174.606 175.510 -0.122 0.000 1.042 31 N CA 0.426 53.470 53.050 -0.010 0.000 0.902 31 N CB 0.110 38.544 38.487 -0.088 0.000 0.986 31 N HN 0.525 nan 8.380 nan 0.000 0.447 32 Y N -0.099 120.314 120.300 0.189 0.000 2.376 32 Y HA 0.540 5.090 4.550 0.000 0.000 0.340 32 Y C 0.983 176.926 175.900 0.071 0.000 0.965 32 Y CA -1.430 56.747 58.100 0.129 0.000 1.078 32 Y CB 1.292 39.693 38.460 -0.098 0.000 1.193 32 Y HN -0.170 nan 8.280 nan 0.000 0.452 33 G N 2.113 111.101 108.800 0.313 0.000 2.554 33 G HA2 0.315 4.275 3.960 0.000 0.000 0.238 33 G HA3 0.315 4.275 3.960 0.000 0.000 0.238 33 G C -0.722 174.271 174.900 0.155 0.000 1.259 33 G CA -0.340 44.982 45.100 0.370 0.000 0.843 33 G HN 0.481 nan 8.290 nan 0.000 0.582 34 M N 1.637 121.323 119.600 0.144 0.000 2.311 34 M HA 0.357 4.837 4.480 0.000 0.000 0.325 34 M C -0.459 175.754 176.300 -0.144 0.000 1.061 34 M CA -0.850 54.392 55.300 -0.097 0.000 0.957 34 M CB 1.333 33.837 32.600 -0.159 0.000 1.646 34 M HN 0.525 nan 8.290 nan 0.000 0.434 35 N N 2.985 121.487 118.700 -0.330 0.000 2.404 35 N HA 0.491 5.231 4.740 0.000 0.000 0.297 35 N C -1.782 173.320 175.510 -0.679 0.000 1.163 35 N CA -0.270 52.602 53.050 -0.296 0.000 0.864 35 N CB 1.534 39.982 38.487 -0.066 0.000 1.247 35 N HN 0.623 nan 8.380 nan 0.000 0.510 36 W N 0.466 121.504 121.300 -0.436 0.000 2.739 36 W HA 0.533 5.193 4.660 0.000 0.000 0.331 36 W C -0.782 175.594 176.519 -0.240 0.000 1.049 36 W CA -0.604 56.542 57.345 -0.331 0.000 1.234 36 W CB 1.523 30.704 29.460 -0.464 0.000 1.404 36 W HN -0.024 nan 8.180 nan 0.000 0.477 37 V N 3.303 123.351 119.914 0.224 0.000 2.638 37 V HA 0.386 4.507 4.120 0.000 0.000 0.306 37 V C -0.435 175.868 176.094 0.348 0.000 1.052 37 V CA -1.508 60.950 62.300 0.264 0.000 0.885 37 V CB 1.754 33.790 31.823 0.355 0.000 0.999 37 V HN 0.430 nan 8.190 nan 0.000 0.424 38 K N 3.566 124.085 120.400 0.199 0.000 2.159 38 K HA 0.623 4.943 4.320 0.000 0.000 0.266 38 K C -0.731 175.934 176.600 0.109 0.000 0.975 38 K CA -0.541 55.764 56.287 0.029 0.000 0.865 38 K CB 1.490 34.008 32.500 0.030 0.000 1.087 38 K HN 0.767 nan 8.250 nan 0.000 0.446 39 Q N 3.221 123.028 119.800 0.011 0.000 2.397 39 Q HA 0.368 4.708 4.340 0.000 0.000 0.260 39 Q C -1.341 174.654 176.000 -0.007 0.000 1.002 39 Q CA -0.577 55.284 55.803 0.096 0.000 0.716 39 Q CB 1.654 30.554 28.738 0.269 0.000 1.258 39 Q HN 0.797 nan 8.270 nan 0.000 0.477 40 A N 4.531 127.363 122.820 0.021 0.000 2.466 40 A HA 0.419 4.739 4.320 0.000 0.000 0.238 40 A C -2.261 175.351 177.584 0.048 0.000 1.074 40 A CA -0.944 51.111 52.037 0.029 0.000 0.774 40 A CB -0.211 18.829 19.000 0.067 0.000 1.015 40 A HN 0.583 nan 8.150 nan 0.000 0.498 41 P HA 0.224 nan 4.420 nan 0.000 0.262 41 P C 0.910 178.250 177.300 0.066 0.000 1.199 41 P CA 1.898 65.035 63.100 0.061 0.000 0.763 41 P CB 0.425 32.170 31.700 0.077 0.000 0.790 42 G N 1.556 110.394 108.800 0.063 0.000 2.166 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 42 G C 0.299 175.233 174.900 0.057 0.000 0.986 42 G CA 0.197 45.332 45.100 0.058 0.000 0.683 42 G HN 0.458 nan 8.290 nan 0.000 0.527 43 K N -0.234 120.204 120.400 0.063 0.000 2.354 43 K HA 0.772 5.093 4.320 0.000 0.000 0.238 43 K C 1.129 177.771 176.600 0.071 0.000 1.068 43 K CA -0.056 56.271 56.287 0.066 0.000 0.925 43 K CB 0.317 32.861 32.500 0.073 0.000 1.286 43 K HN 0.309 nan 8.250 nan 0.000 0.500 44 G N -0.079 108.766 108.800 0.076 0.000 2.509 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.269 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.269 44 G C -0.597 174.371 174.900 0.113 0.000 1.416 44 G CA -0.654 44.492 45.100 0.077 0.000 1.052 44 G HN 0.253 nan 8.290 nan 0.000 0.542 45 L N -0.229 121.069 121.223 0.124 0.000 2.322 45 L HA 0.546 4.886 4.340 0.000 0.000 0.279 45 L C 0.102 177.101 176.870 0.215 0.000 1.036 45 L CA -0.581 54.370 54.840 0.185 0.000 0.807 45 L CB 1.831 44.002 42.059 0.186 0.000 1.226 45 L HN 0.368 nan 8.230 nan 0.000 0.433 46 K N 2.126 122.680 120.400 0.256 0.000 2.507 46 K HA 0.224 4.544 4.320 0.000 0.000 0.252 46 K C -1.557 175.231 176.600 0.313 0.000 0.943 46 K CA -0.647 55.818 56.287 0.296 0.000 0.808 46 K CB 1.565 34.258 32.500 0.323 0.000 1.142 46 K HN 0.489 nan 8.250 nan 0.000 0.426 47 W N 6.533 127.915 121.300 0.136 0.000 2.304 47 W HA 0.114 4.774 4.660 0.000 0.000 0.313 47 W C 0.413 176.954 176.519 0.037 0.000 1.323 47 W CA 0.030 57.428 57.345 0.089 0.000 1.223 47 W CB 0.576 30.097 29.460 0.101 0.000 1.237 47 W HN 0.709 nan 8.180 nan 0.000 0.535 48 M N 5.016 124.292 119.600 -0.540 0.000 2.501 48 M HA 0.271 4.751 4.480 0.000 0.000 0.261 48 M C 1.136 177.083 176.300 -0.589 0.000 1.129 48 M CA 1.149 55.969 55.300 -0.800 0.000 1.126 48 M CB -0.126 31.996 32.600 -0.797 0.000 1.359 48 M HN 0.636 nan 8.290 nan 0.000 0.471 49 G N 0.015 107.961 108.800 -1.423 0.000 2.325 49 G HA2 0.075 4.035 3.960 0.000 0.000 0.285 49 G HA3 0.075 4.035 3.960 0.000 0.000 0.285 49 G C -2.419 172.111 174.900 -0.616 0.000 1.303 49 G CA -0.560 43.779 45.100 -1.268 0.000 0.970 49 G HN 0.380 nan 8.290 nan 0.000 0.490 50 W N -0.771 120.375 121.300 -0.257 0.000 3.042 50 W HA 0.854 5.514 4.660 0.000 0.000 0.342 50 W C -0.990 175.519 176.519 -0.016 0.000 1.240 50 W CA -0.897 56.355 57.345 -0.156 0.000 1.166 50 W CB 0.781 30.310 29.460 0.116 0.000 1.469 50 W HN 0.968 nan 8.180 nan 0.000 0.579 51 I N 0.473 120.996 120.570 -0.077 0.000 4.499 51 I HA 0.544 4.714 4.170 0.000 0.000 0.204 51 I C 1.066 177.063 176.117 -0.199 0.000 0.872 51 I CA 0.144 61.304 61.300 -0.232 0.000 1.678 51 I CB 1.787 39.814 38.000 0.045 0.000 1.189 51 I HN 0.606 nan 8.210 nan 0.000 0.376 52 T N -2.868 111.718 114.554 0.053 0.000 3.073 52 T HA 0.086 4.436 4.350 0.000 0.000 0.264 52 T C 0.901 175.658 174.700 0.095 0.000 0.893 52 T CA -0.089 61.985 62.100 -0.043 0.000 0.863 52 T CB -0.345 68.259 68.868 -0.441 0.000 1.247 52 T HN 0.562 nan 8.240 nan 0.000 0.546 53 Y N 3.222 123.533 120.300 0.018 0.000 2.262 53 Y HA 0.101 4.651 4.550 0.000 0.000 0.295 53 Y C 2.672 178.596 175.900 0.040 0.000 1.121 53 Y CA 1.937 60.061 58.100 0.040 0.000 1.144 53 Y CB 0.140 38.621 38.460 0.035 0.000 1.043 53 Y HN 0.366 nan 8.280 nan 0.000 0.528 54 T N -4.052 110.567 114.554 0.108 0.000 3.037 54 T HA 0.282 4.632 4.350 0.000 0.000 0.252 54 T C 1.751 176.448 174.700 -0.004 0.000 1.073 54 T CA 0.690 62.803 62.100 0.022 0.000 1.091 54 T CB -0.147 68.765 68.868 0.073 0.000 0.935 54 T HN 0.563 nan 8.240 nan 0.000 0.488 55 G N 1.264 110.071 108.800 0.012 0.000 2.179 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 55 G C -0.128 174.760 174.900 -0.019 0.000 0.977 55 G CA 0.251 45.364 45.100 0.023 0.000 0.641 55 G HN 0.801 nan 8.290 nan 0.000 0.533 56 E N 2.007 122.163 120.200 -0.074 0.000 2.265 56 E HA 0.382 4.732 4.350 0.000 0.000 0.272 56 E C -2.083 174.363 176.600 -0.258 0.000 1.067 56 E CA -1.567 54.756 56.400 -0.130 0.000 0.900 56 E CB 0.928 30.554 29.700 -0.124 0.000 1.017 56 E HN 0.272 nan 8.360 nan 0.000 0.431 57 P HA 0.230 nan 4.420 nan 0.000 0.284 57 P C -1.203 175.781 177.300 -0.526 0.000 1.258 57 P CA -0.609 62.266 63.100 -0.376 0.000 0.824 57 P CB 1.606 33.063 31.700 -0.405 0.000 1.038 58 T N 2.179 116.376 114.554 -0.595 0.000 2.840 58 T HA 0.441 4.791 4.350 0.000 0.000 0.287 58 T C -0.994 173.538 174.700 -0.280 0.000 0.991 58 T CA -0.108 61.785 62.100 -0.344 0.000 0.964 58 T CB 0.076 68.863 68.868 -0.135 0.000 0.954 58 T HN 0.127 nan 8.240 nan 0.000 0.438 59 Y N 1.610 121.941 120.300 0.052 0.000 2.341 59 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 59 Y C 0.714 176.683 175.900 0.117 0.000 1.014 59 Y CA -1.191 56.914 58.100 0.008 0.000 1.111 59 Y CB 0.961 39.365 38.460 -0.094 0.000 1.194 59 Y HN 0.788 nan 8.280 nan 0.000 0.462 60 A N 2.122 125.101 122.820 0.264 0.000 2.483 60 A HA 0.041 4.361 4.320 0.000 0.000 0.238 60 A C 1.009 178.794 177.584 0.334 0.000 1.070 60 A CA -0.270 51.999 52.037 0.386 0.000 0.770 60 A CB 0.171 19.454 19.000 0.472 0.000 1.008 60 A HN 0.871 nan 8.150 nan 0.000 0.497 61 D N 0.616 121.173 120.400 0.263 0.000 2.311 61 D HA -0.109 4.531 4.640 0.000 0.000 0.212 61 D C 0.416 176.755 176.300 0.066 0.000 0.972 61 D CA 1.261 55.355 54.000 0.156 0.000 0.887 61 D CB 0.050 40.928 40.800 0.130 0.000 0.915 61 D HN 0.562 nan 8.370 nan 0.000 0.497 62 D N -0.839 119.578 120.400 0.029 0.000 2.340 62 D HA -0.017 4.623 4.640 0.000 0.000 0.220 62 D C 0.443 176.347 176.300 -0.660 0.000 1.039 62 D CA 0.180 54.002 54.000 -0.297 0.000 0.866 62 D CB -0.001 40.550 40.800 -0.415 0.000 0.913 62 D HN 0.262 nan 8.370 nan 0.000 0.523 63 F N 0.738 120.634 119.950 -0.090 0.000 2.850 63 F HA 0.264 4.791 4.527 0.000 0.000 0.329 63 F C 0.336 176.071 175.800 -0.108 0.000 1.182 63 F CA -0.498 57.330 58.000 -0.286 0.000 1.270 63 F CB 0.528 39.220 39.000 -0.514 0.000 0.979 63 F HN -0.456 nan 8.300 nan 0.000 0.506 64 K N 1.734 122.157 120.400 0.040 0.000 2.425 64 K HA 0.367 4.687 4.320 0.000 0.000 0.259 64 K C 0.193 176.789 176.600 -0.006 0.000 0.978 64 K CA -0.254 56.004 56.287 -0.049 0.000 0.883 64 K CB 1.632 34.121 32.500 -0.018 0.000 1.110 64 K HN 0.429 nan 8.250 nan 0.000 0.436 65 E N 2.213 122.398 120.200 -0.024 0.000 2.948 65 E HA 0.102 4.452 4.350 0.000 0.000 0.186 65 E C 0.176 176.672 176.600 -0.173 0.000 0.951 65 E CA -0.309 56.008 56.400 -0.137 0.000 1.308 65 E CB 0.400 30.027 29.700 -0.122 0.000 1.037 65 E HN 0.336 nan 8.360 nan 0.000 0.469 66 R N 0.259 120.662 120.500 -0.161 0.000 2.317 66 R HA 0.250 4.590 4.340 0.000 0.000 0.208 66 R C -0.571 175.337 176.300 -0.654 0.000 0.914 66 R CA 0.284 56.133 56.100 -0.418 0.000 1.060 66 R CB 0.219 30.192 30.300 -0.544 0.000 1.015 66 R HN 0.053 nan 8.270 nan 0.000 0.498 67 F N 0.298 120.078 119.950 -0.283 0.000 2.469 67 F HA 0.530 5.057 4.527 0.000 0.000 0.332 67 F C 0.098 175.590 175.800 -0.513 0.000 1.103 67 F CA -1.132 56.675 58.000 -0.322 0.000 0.979 67 F CB 1.764 40.635 39.000 -0.215 0.000 1.137 67 F HN -0.196 nan 8.300 nan 0.000 0.463 68 A N 3.613 126.327 122.820 -0.176 0.000 2.385 68 A HA 0.750 5.070 4.320 0.000 0.000 0.290 68 A C -1.558 176.076 177.584 0.084 0.000 1.094 68 A CA -0.520 51.460 52.037 -0.095 0.000 0.729 68 A CB 0.268 19.220 19.000 -0.081 0.000 1.194 68 A HN 0.456 nan 8.150 nan 0.000 0.442 69 F N 1.943 122.028 119.950 0.225 0.000 2.394 69 F HA 0.671 5.198 4.527 0.000 0.000 0.340 69 F C 1.076 176.949 175.800 0.122 0.000 1.105 69 F CA -0.714 57.336 58.000 0.084 0.000 1.124 69 F CB 1.492 40.522 39.000 0.050 0.000 1.145 69 F HN 0.622 nan 8.300 nan 0.000 0.505 70 S N 2.812 118.730 115.700 0.364 0.000 2.720 70 S HA 0.933 5.403 4.470 0.000 0.000 0.287 70 S C -1.219 173.619 174.600 0.396 0.000 1.168 70 S CA -1.017 57.362 58.200 0.299 0.000 0.832 70 S CB 2.028 65.349 63.200 0.201 0.000 1.166 70 S HN 0.468 nan 8.310 nan 0.000 0.493 71 L N 0.370 121.800 121.223 0.345 0.000 2.354 71 L HA 0.651 4.991 4.340 0.000 0.000 0.264 71 L C -0.536 176.537 176.870 0.338 0.000 1.008 71 L CA -0.540 54.529 54.840 0.383 0.000 0.819 71 L CB 2.117 44.388 42.059 0.353 0.000 1.339 71 L HN 0.851 nan 8.230 nan 0.000 0.420 72 E N 0.346 120.738 120.200 0.321 0.000 2.346 72 E HA 0.142 4.492 4.350 0.000 0.000 0.239 72 E C 0.492 177.095 176.600 0.007 0.000 0.943 72 E CA -0.121 56.383 56.400 0.174 0.000 0.751 72 E CB 1.160 30.996 29.700 0.227 0.000 1.241 72 E HN 0.776 nan 8.360 nan 0.000 0.423 73 T N -0.471 114.115 114.554 0.054 0.000 2.867 73 T HA -0.174 4.176 4.350 0.000 0.000 0.268 73 T C 1.828 176.497 174.700 -0.053 0.000 1.057 73 T CA 1.416 63.537 62.100 0.035 0.000 1.136 73 T CB -0.222 68.765 68.868 0.198 0.000 0.874 73 T HN 0.293 nan 8.240 nan 0.000 0.466 74 S N 1.656 117.341 115.700 -0.024 0.000 2.493 74 S HA 0.217 4.687 4.470 0.000 0.000 0.243 74 S C 1.907 176.463 174.600 -0.074 0.000 0.991 74 S CA 0.532 58.711 58.200 -0.035 0.000 0.957 74 S CB -0.555 62.637 63.200 -0.013 0.000 0.756 74 S HN 0.813 nan 8.310 nan 0.000 0.521 75 A N 0.327 123.075 122.820 -0.120 0.000 2.469 75 A HA 0.635 4.955 4.320 0.000 0.000 0.245 75 A C 0.924 178.317 177.584 -0.319 0.000 1.221 75 A CA 0.152 52.098 52.037 -0.152 0.000 0.946 75 A CB -0.159 18.799 19.000 -0.070 0.000 1.049 75 A HN 0.631 nan 8.150 nan 0.000 0.529 76 S N -0.784 114.598 115.700 -0.531 0.000 3.559 76 S HA -0.127 4.343 4.470 0.000 0.000 0.369 76 S C 0.276 174.133 174.600 -1.239 0.000 0.987 76 S CA 0.644 58.166 58.200 -1.130 0.000 1.187 76 S CB -2.058 60.772 63.200 -0.617 0.000 0.914 76 S HN 1.778 nan 8.310 nan 0.000 0.480 77 A N 0.043 122.280 122.820 -0.972 0.000 2.365 77 A HA 0.906 5.226 4.320 0.000 0.000 0.318 77 A C -0.044 177.329 177.584 -0.351 0.000 1.091 77 A CA -0.038 51.647 52.037 -0.586 0.000 0.763 77 A CB 1.721 20.439 19.000 -0.470 0.000 1.248 77 A HN 1.334 nan 8.150 nan 0.000 0.442 78 A N 1.191 123.916 122.820 -0.159 0.000 2.350 78 A HA 0.804 5.124 4.320 0.000 0.000 0.324 78 A C -1.349 176.234 177.584 -0.002 0.000 1.118 78 A CA -0.362 51.776 52.037 0.170 0.000 0.783 78 A CB 0.589 19.812 19.000 0.372 0.000 1.236 78 A HN 0.774 nan 8.150 nan 0.000 0.457 79 Y N 0.464 120.994 120.300 0.382 0.000 2.485 79 Y HA 0.625 5.175 4.550 0.000 0.000 0.345 79 Y C -0.354 175.524 175.900 -0.036 0.000 0.998 79 Y CA -0.942 57.283 58.100 0.209 0.000 1.059 79 Y CB 2.155 40.668 38.460 0.089 0.000 1.234 79 Y HN 0.608 nan 8.280 nan 0.000 0.461 80 L N 2.901 123.953 121.223 -0.286 0.000 2.349 80 L HA 0.549 4.889 4.340 0.000 0.000 0.278 80 L C -0.851 175.859 176.870 -0.266 0.000 0.996 80 L CA -0.423 54.060 54.840 -0.596 0.000 0.825 80 L CB 1.577 42.703 42.059 -1.555 0.000 1.243 80 L HN 0.772 nan 8.230 nan 0.000 0.412 81 Q N 3.856 123.567 119.800 -0.149 0.000 2.241 81 Q HA 0.855 5.195 4.340 0.000 0.000 0.262 81 Q C -1.844 174.024 176.000 -0.220 0.000 1.014 81 Q CA -0.723 54.986 55.803 -0.157 0.000 0.885 81 Q CB 1.765 30.432 28.738 -0.119 0.000 1.311 81 Q HN 0.803 nan 8.270 nan 0.000 0.461 82 L N 1.935 123.098 121.223 -0.100 0.000 2.549 82 L HA 0.535 4.875 4.340 0.000 0.000 0.259 82 L C -1.210 175.651 176.870 -0.015 0.000 0.934 82 L CA -0.905 53.898 54.840 -0.062 0.000 0.865 82 L CB 2.165 44.205 42.059 -0.033 0.000 1.352 82 L HN 0.579 nan 8.230 nan 0.000 0.410 83 K N 1.494 121.906 120.400 0.021 0.000 2.281 83 K HA 0.452 4.772 4.320 0.000 0.000 0.242 83 K C 0.229 176.877 176.600 0.081 0.000 0.971 83 K CA -0.813 55.502 56.287 0.045 0.000 0.834 83 K CB 1.594 34.124 32.500 0.050 0.000 1.181 83 K HN 0.481 nan 8.250 nan 0.000 0.435 84 N N 1.391 120.137 118.700 0.077 0.000 2.137 84 N HA -0.242 4.498 4.740 0.000 0.000 0.190 84 N C 1.315 176.895 175.510 0.116 0.000 1.017 84 N CA 1.502 54.609 53.050 0.095 0.000 0.859 84 N CB 0.071 38.604 38.487 0.077 0.000 1.002 84 N HN 0.666 nan 8.380 nan 0.000 0.428 85 E N 1.047 121.314 120.200 0.113 0.000 2.331 85 E HA -0.227 4.123 4.350 0.000 0.000 0.199 85 E C 0.338 177.057 176.600 0.198 0.000 1.008 85 E CA 1.142 57.622 56.400 0.134 0.000 0.843 85 E CB -0.078 29.690 29.700 0.113 0.000 0.761 85 E HN 0.391 nan 8.360 nan 0.000 0.507 86 D N 1.177 121.715 120.400 0.229 0.000 2.347 86 D HA -0.018 4.622 4.640 0.000 0.000 0.215 86 D C 0.038 176.551 176.300 0.354 0.000 0.976 86 D CA 0.521 54.734 54.000 0.356 0.000 0.884 86 D CB -0.057 40.921 40.800 0.297 0.000 0.915 86 D HN 0.064 nan 8.370 nan 0.000 0.526 87 T N 1.670 116.361 114.554 0.229 0.000 2.758 87 T HA 0.384 4.734 4.350 0.000 0.000 0.281 87 T C 0.245 175.019 174.700 0.124 0.000 0.963 87 T CA 0.125 62.335 62.100 0.184 0.000 1.201 87 T CB 0.352 69.312 68.868 0.154 0.000 0.906 87 T HN 0.159 nan 8.240 nan 0.000 0.528 88 A N 3.448 126.311 122.820 0.071 0.000 2.522 88 A HA 0.632 4.952 4.320 0.000 0.000 0.291 88 A C -0.371 177.079 177.584 -0.224 0.000 1.039 88 A CA -1.036 50.914 52.037 -0.145 0.000 0.643 88 A CB 0.867 19.631 19.000 -0.393 0.000 1.310 88 A HN 0.495 nan 8.150 nan 0.000 0.436 89 T N 1.402 115.775 114.554 -0.302 0.000 2.767 89 T HA 0.584 4.934 4.350 0.000 0.000 0.288 89 T C -1.242 173.122 174.700 -0.560 0.000 0.963 89 T CA 0.489 62.381 62.100 -0.348 0.000 1.019 89 T CB -0.011 68.650 68.868 -0.345 0.000 0.923 89 T HN 0.333 nan 8.240 nan 0.000 0.468 90 Y N 2.277 122.469 120.300 -0.180 0.000 2.331 90 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 90 Y C -0.296 175.546 175.900 -0.098 0.000 0.992 90 Y CA -1.169 56.927 58.100 -0.007 0.000 1.121 90 Y CB 0.856 39.403 38.460 0.146 0.000 1.184 90 Y HN 0.533 nan 8.280 nan 0.000 0.469 91 F N 2.282 122.461 119.950 0.382 0.000 2.469 91 F HA 0.531 5.058 4.527 0.000 0.000 0.332 91 F C 0.153 175.933 175.800 -0.033 0.000 1.103 91 F CA -1.312 56.831 58.000 0.239 0.000 0.979 91 F CB 1.024 40.235 39.000 0.352 0.000 1.137 91 F HN 0.525 nan 8.300 nan 0.000 0.463 92 c N 1.409 119.897 118.600 -0.186 0.000 2.405 92 c HA 0.968 5.538 4.570 0.000 0.000 0.365 92 c C -0.125 173.649 174.090 -0.527 0.000 1.233 92 c CA -0.715 55.123 56.329 -0.818 0.000 2.230 92 c CB 0.128 41.961 42.510 -1.129 0.000 2.443 92 c HN 1.069 nan 8.230 nan 0.000 0.556 93 A N 3.121 125.517 122.820 -0.707 0.000 2.465 93 A HA 0.707 5.027 4.320 0.000 0.000 0.292 93 A C -0.454 176.790 177.584 -0.568 0.000 1.041 93 A CA -0.545 50.983 52.037 -0.848 0.000 0.718 93 A CB 0.848 18.841 19.000 -1.677 0.000 1.266 93 A HN 1.054 nan 8.150 nan 0.000 0.403 94 R N 1.709 121.966 120.500 -0.406 0.000 2.490 94 R HA 0.246 4.586 4.340 0.000 0.000 0.280 94 R C -0.915 175.215 176.300 -0.284 0.000 1.077 94 R CA -0.486 55.440 56.100 -0.290 0.000 1.065 94 R CB 0.436 30.557 30.300 -0.297 0.000 1.003 94 R HN 0.731 nan 8.270 nan 0.000 0.470 95 D N 2.147 122.403 120.400 -0.241 0.000 2.525 95 D HA -0.116 4.524 4.640 0.000 0.000 0.235 95 D C -0.879 175.197 176.300 -0.373 0.000 1.137 95 D CA 0.759 54.580 54.000 -0.299 0.000 0.868 95 D CB 0.248 40.836 40.800 -0.354 0.000 1.180 95 D HN 0.297 nan 8.370 nan 0.000 0.465 96 Y N 3.567 123.636 120.300 -0.385 0.000 2.335 96 Y HA 0.281 4.831 4.550 0.000 0.000 0.339 96 Y C -1.301 174.502 175.900 -0.161 0.000 0.987 96 Y CA -0.909 57.011 58.100 -0.300 0.000 1.140 96 Y CB 0.129 38.484 38.460 -0.175 0.000 1.173 96 Y HN 0.174 nan 8.280 nan 0.000 0.486 97 Y N 3.551 123.708 120.300 -0.239 0.000 2.468 97 Y HA 0.668 5.218 4.550 0.000 0.000 0.342 97 Y C 0.750 176.347 175.900 -0.504 0.000 1.021 97 Y CA -1.483 56.413 58.100 -0.340 0.000 1.079 97 Y CB 1.330 39.703 38.460 -0.144 0.000 1.226 97 Y HN 0.763 nan 8.280 nan 0.000 0.460 98 G N -0.055 108.604 108.800 -0.236 0.000 2.588 98 G HA2 0.307 4.267 3.960 0.000 0.000 0.281 98 G HA3 0.307 4.267 3.960 0.000 0.000 0.281 98 G C 0.186 175.046 174.900 -0.066 0.000 1.236 98 G CA -0.504 44.480 45.100 -0.193 0.000 0.969 98 G HN 0.702 nan 8.290 nan 0.000 0.504 99 S N -0.681 114.993 115.700 -0.043 0.000 3.110 99 S HA 0.062 4.532 4.470 0.000 0.000 0.253 99 S C 0.686 175.261 174.600 -0.042 0.000 1.074 99 S CA 0.096 58.286 58.200 -0.016 0.000 1.201 99 S CB -0.738 62.459 63.200 -0.005 0.000 0.889 99 S HN 0.365 nan 8.310 nan 0.000 0.490 100 M N 3.155 122.761 119.600 0.009 0.000 2.156 100 M HA 0.182 4.662 4.480 0.000 0.000 0.345 100 M C 0.850 177.125 176.300 -0.041 0.000 1.398 100 M CA -0.462 54.773 55.300 -0.108 0.000 1.148 100 M CB 0.857 33.268 32.600 -0.315 0.000 1.663 100 M HN 0.318 nan 8.290 nan 0.000 0.464 101 D N 2.283 122.569 120.400 -0.191 0.000 2.269 101 D HA -0.069 4.571 4.640 0.000 0.000 0.220 101 D C -0.267 175.800 176.300 -0.390 0.000 0.962 101 D CA 1.188 54.947 54.000 -0.402 0.000 0.884 101 D CB -0.061 40.300 40.800 -0.733 0.000 1.023 101 D HN 0.400 nan 8.370 nan 0.000 0.484 102 Y N -0.949 119.261 120.300 -0.149 0.000 2.360 102 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 102 Y C -0.651 175.212 175.900 -0.062 0.000 1.039 102 Y CA -1.060 57.006 58.100 -0.056 0.000 1.109 102 Y CB 1.336 39.694 38.460 -0.169 0.000 1.201 102 Y HN -0.155 nan 8.280 nan 0.000 0.458 103 W N 1.167 122.473 121.300 0.010 0.000 2.736 103 W HA 0.651 5.311 4.660 0.000 0.000 0.335 103 W C 0.344 176.896 176.519 0.055 0.000 1.059 103 W CA -1.334 55.999 57.345 -0.019 0.000 1.226 103 W CB 1.453 30.841 29.460 -0.121 0.000 1.416 103 W HN 0.705 nan 8.180 nan 0.000 0.505 104 G N 1.779 110.742 108.800 0.272 0.000 2.667 104 G HA2 0.154 4.114 3.960 0.000 0.000 0.250 104 G HA3 0.154 4.114 3.960 0.000 0.000 0.250 104 G C 0.732 175.863 174.900 0.385 0.000 1.212 104 G CA -0.346 44.901 45.100 0.246 0.000 0.874 104 G HN 0.553 nan 8.290 nan 0.000 0.561 105 Q N 0.019 119.981 119.800 0.270 0.000 2.451 105 Q HA 0.231 4.571 4.340 0.000 0.000 0.206 105 Q C 0.815 176.992 176.000 0.295 0.000 0.947 105 Q CA 0.895 56.860 55.803 0.270 0.000 0.937 105 Q CB -0.327 28.499 28.738 0.147 0.000 1.025 105 Q HN 1.836 nan 8.270 nan 0.000 0.511 106 G N 0.343 109.264 108.800 0.200 0.000 2.719 106 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 106 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 106 G C -0.931 173.904 174.900 -0.109 0.000 1.201 106 G CA -0.260 44.679 45.100 -0.269 0.000 0.768 106 G HN 0.199 nan 8.290 nan 0.000 0.629 107 T N 2.056 116.554 114.554 -0.093 0.000 2.809 107 T HA 0.642 4.992 4.350 0.000 0.000 0.284 107 T C 0.322 175.044 174.700 0.037 0.000 0.992 107 T CA -0.145 61.971 62.100 0.027 0.000 0.957 107 T CB 1.537 70.478 68.868 0.122 0.000 0.942 107 T HN 0.762 nan 8.240 nan 0.000 0.439 108 T N 3.273 117.837 114.554 0.016 0.000 2.749 108 T HA 0.435 4.785 4.350 0.000 0.000 0.295 108 T C 0.007 174.757 174.700 0.083 0.000 0.936 108 T CA -0.385 61.731 62.100 0.027 0.000 1.060 108 T CB 0.548 69.408 68.868 -0.013 0.000 0.904 108 T HN 0.305 nan 8.240 nan 0.000 0.500 109 V N 4.488 124.497 119.914 0.159 0.000 2.384 109 V HA 0.402 4.522 4.120 0.000 0.000 0.287 109 V C 0.286 176.462 176.094 0.137 0.000 1.020 109 V CA -0.721 61.679 62.300 0.166 0.000 0.850 109 V CB 1.846 33.835 31.823 0.276 0.000 0.987 109 V HN 0.934 nan 8.190 nan 0.000 0.436 110 T N 4.673 119.279 114.554 0.087 0.000 2.771 110 T HA 0.547 4.897 4.350 0.000 0.000 0.281 110 T C -0.310 174.464 174.700 0.122 0.000 0.982 110 T CA -0.365 61.794 62.100 0.098 0.000 0.978 110 T CB 1.539 70.427 68.868 0.033 0.000 0.930 110 T HN 0.326 nan 8.240 nan 0.000 0.447 111 V N 3.174 123.177 119.914 0.148 0.000 2.370 111 V HA 0.782 4.902 4.120 0.000 0.000 0.283 111 V C 0.043 176.237 176.094 0.167 0.000 1.023 111 V CA -0.416 61.965 62.300 0.135 0.000 0.857 111 V CB 1.330 33.221 31.823 0.114 0.000 0.985 111 V HN 0.939 nan 8.190 nan 0.000 0.443 112 S N 2.732 118.536 115.700 0.173 0.000 2.556 112 S HA 0.345 4.815 4.470 0.000 0.000 0.280 112 S C 0.525 175.205 174.600 0.132 0.000 1.141 112 S CA -0.232 58.082 58.200 0.190 0.000 0.883 112 S CB 2.204 65.639 63.200 0.392 0.000 1.103 112 S HN 0.589 nan 8.310 nan 0.000 0.453 113 S N 1.899 117.637 115.700 0.062 0.000 2.501 113 S HA 0.302 4.772 4.470 0.000 0.000 0.220 113 S C 0.997 175.597 174.600 -0.000 0.000 0.997 113 S CA 0.418 58.636 58.200 0.030 0.000 0.919 113 S CB -0.167 63.035 63.200 0.004 0.000 0.778 113 S HN 1.028 nan 8.310 nan 0.000 0.523 114 A N 2.171 124.948 122.820 -0.071 0.000 2.561 114 A HA 0.178 4.498 4.320 0.000 0.000 0.234 114 A C 0.300 177.873 177.584 -0.019 0.000 1.055 114 A CA 0.279 52.187 52.037 -0.216 0.000 0.756 114 A CB 0.092 18.629 19.000 -0.772 0.000 0.986 114 A HN 0.364 nan 8.150 nan 0.000 0.505 115 K N 1.083 121.477 120.400 -0.010 0.000 2.144 115 K HA 0.344 4.664 4.320 0.000 0.000 0.270 115 K C 0.065 176.800 176.600 0.226 0.000 1.005 115 K CA -0.165 56.182 56.287 0.101 0.000 0.932 115 K CB 0.833 33.367 32.500 0.057 0.000 1.021 115 K HN 0.699 nan 8.250 nan 0.000 0.462 116 T N 2.160 116.874 114.554 0.266 0.000 2.902 116 T HA 0.061 4.411 4.350 0.000 0.000 0.301 116 T C -0.186 174.674 174.700 0.267 0.000 1.012 116 T CA 0.201 62.496 62.100 0.325 0.000 1.151 116 T CB 0.310 69.307 68.868 0.216 0.000 0.946 116 T HN 0.435 nan 8.240 nan 0.000 0.542 117 T N 2.738 117.488 114.554 0.327 0.000 2.879 117 T HA 0.603 4.953 4.350 0.000 0.000 0.290 117 T C 0.101 174.929 174.700 0.213 0.000 0.993 117 T CA -0.694 61.541 62.100 0.224 0.000 0.975 117 T CB 1.449 70.424 68.868 0.179 0.000 0.981 117 T HN 0.755 nan 8.240 nan 0.000 0.439 118 A N 5.130 128.045 122.820 0.158 0.000 2.407 118 A HA 0.630 4.950 4.320 0.000 0.000 0.248 118 A C -2.183 175.409 177.584 0.013 0.000 1.082 118 A CA -1.139 50.963 52.037 0.109 0.000 0.785 118 A CB -0.300 18.756 19.000 0.094 0.000 1.020 118 A HN 0.518 nan 8.150 nan 0.000 0.489 119 P HA 0.260 nan 4.420 nan 0.000 0.276 119 P C -0.573 176.661 177.300 -0.110 0.000 1.244 119 P CA -0.290 62.764 63.100 -0.076 0.000 0.801 119 P CB 0.916 32.483 31.700 -0.223 0.000 1.006 120 S N 0.347 115.951 115.700 -0.160 0.000 2.442 120 S HA 0.392 4.862 4.470 0.000 0.000 0.297 120 S C -0.185 174.031 174.600 -0.640 0.000 1.131 120 S CA -0.575 57.401 58.200 -0.373 0.000 1.092 120 S CB 0.562 63.550 63.200 -0.352 0.000 0.998 120 S HN 0.163 nan 8.310 nan 0.000 0.478 121 V N 4.887 124.445 119.914 -0.594 0.000 2.384 121 V HA 0.464 4.584 4.120 0.000 0.000 0.287 121 V C -1.327 174.507 176.094 -0.434 0.000 1.020 121 V CA -0.627 61.408 62.300 -0.442 0.000 0.850 121 V CB 0.572 32.255 31.823 -0.233 0.000 0.987 121 V HN 0.767 nan 8.190 nan 0.000 0.436 122 Y N 5.791 126.103 120.300 0.020 0.000 2.409 122 Y HA 0.586 5.136 4.550 0.000 0.000 0.343 122 Y C -2.238 173.692 175.900 0.050 0.000 0.973 122 Y CA -3.254 54.868 58.100 0.036 0.000 1.064 122 Y CB 1.992 40.476 38.460 0.040 0.000 1.207 122 Y HN 0.413 nan 8.280 nan 0.000 0.452 123 P HA 0.303 nan 4.420 nan 0.000 0.279 123 P C -1.095 176.304 177.300 0.165 0.000 1.239 123 P CA -0.198 63.012 63.100 0.183 0.000 0.789 123 P CB 1.473 33.275 31.700 0.171 0.000 0.933 124 L N 2.378 123.690 121.223 0.148 0.000 2.342 124 L HA 0.713 5.053 4.340 0.000 0.000 0.276 124 L C 0.174 177.071 176.870 0.044 0.000 0.997 124 L CA -0.576 54.323 54.840 0.098 0.000 0.838 124 L CB 1.603 43.722 42.059 0.101 0.000 1.224 124 L HN 0.399 nan 8.230 nan 0.000 0.416 125 A N 4.447 127.295 122.820 0.047 0.000 2.454 125 A HA 0.963 5.283 4.320 0.000 0.000 0.302 125 A C -2.594 175.019 177.584 0.048 0.000 1.079 125 A CA -1.353 50.694 52.037 0.018 0.000 0.731 125 A CB 1.226 20.323 19.000 0.163 0.000 1.299 125 A HN 0.453 nan 8.150 nan 0.000 0.413 126 P HA 0.149 nan 4.420 nan 0.000 0.269 126 P C 0.138 177.495 177.300 0.095 0.000 1.209 126 P CA -0.052 63.085 63.100 0.061 0.000 0.776 126 P CB 0.691 32.431 31.700 0.067 0.000 0.876 127 V N 4.517 124.471 119.914 0.066 0.000 2.584 127 V HA -0.119 4.001 4.120 0.000 0.000 0.303 127 V C 0.717 176.855 176.094 0.074 0.000 1.035 127 V CA 0.450 62.788 62.300 0.063 0.000 1.172 127 V CB -1.201 30.646 31.823 0.040 0.000 0.896 127 V HN 0.961 nan 8.190 nan 0.000 0.486 128 C N 3.729 123.075 119.300 0.076 0.000 4.265 128 C HA -0.189 4.271 4.460 0.000 0.000 0.287 128 C C 1.682 176.725 174.990 0.088 0.000 1.451 128 C CA 0.636 59.694 59.018 0.067 0.000 1.966 128 C CB -2.720 25.046 27.740 0.044 0.000 1.302 128 C HN 2.490 nan 8.230 nan 0.000 0.794 129 G N 0.197 109.091 108.800 0.157 0.000 2.225 129 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 129 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 129 G C -0.347 174.662 174.900 0.182 0.000 1.024 129 G CA 0.566 45.814 45.100 0.248 0.000 0.784 129 G HN 0.747 nan 8.290 nan 0.000 0.507 130 D N 1.437 121.910 120.400 0.122 0.000 2.520 130 D HA 0.345 4.985 4.640 0.000 0.000 0.243 130 D C 1.532 177.889 176.300 0.095 0.000 1.160 130 D CA 1.289 55.340 54.000 0.085 0.000 0.877 130 D CB 0.602 41.437 40.800 0.059 0.000 1.150 130 D HN 0.553 nan 8.370 nan 0.000 0.494 131 T N -0.313 114.292 114.554 0.084 0.000 2.868 131 T HA 0.310 4.660 4.350 0.000 0.000 0.292 131 T C 0.592 175.323 174.700 0.052 0.000 1.028 131 T CA -0.678 61.471 62.100 0.081 0.000 1.059 131 T CB 0.895 69.806 68.868 0.072 0.000 0.991 131 T HN 0.161 nan 8.240 nan 0.000 0.531 132 T N 2.191 116.771 114.554 0.043 0.000 3.438 132 T HA 0.580 4.930 4.350 0.000 0.000 0.244 132 T C 1.084 175.797 174.700 0.022 0.000 1.269 132 T CA 0.009 62.125 62.100 0.026 0.000 1.371 132 T CB -0.445 68.431 68.868 0.015 0.000 1.002 132 T HN 1.261 nan 8.240 nan 0.000 0.637 133 G N 2.735 111.550 108.800 0.024 0.000 2.556 133 G HA2 -0.356 3.604 3.960 0.000 0.000 0.283 133 G HA3 -0.356 3.604 3.960 0.000 0.000 0.283 133 G C 1.378 176.292 174.900 0.023 0.000 1.177 133 G CA 0.555 45.667 45.100 0.020 0.000 0.978 133 G HN 0.907 nan 8.290 nan 0.000 0.554 134 S N -0.356 115.355 115.700 0.017 0.000 2.470 134 S HA 0.393 4.863 4.470 0.000 0.000 0.225 134 S C 1.247 175.857 174.600 0.017 0.000 1.006 134 S CA 1.502 59.712 58.200 0.017 0.000 0.934 134 S CB -0.198 63.008 63.200 0.010 0.000 0.778 134 S HN 2.261 nan 8.310 nan 0.000 0.517 135 S N 0.091 115.797 115.700 0.011 0.000 2.568 135 S HA 0.756 5.226 4.470 0.000 0.000 0.302 135 S C -0.908 173.692 174.600 -0.000 0.000 1.082 135 S CA -0.689 57.511 58.200 -0.000 0.000 1.009 135 S CB 1.892 65.082 63.200 -0.016 0.000 1.069 135 S HN 0.486 nan 8.310 nan 0.000 0.500 136 V N 1.952 121.853 119.914 -0.021 0.000 2.588 136 V HA 0.665 4.785 4.120 0.000 0.000 0.304 136 V C -0.706 175.295 176.094 -0.155 0.000 1.042 136 V CA -0.164 62.103 62.300 -0.055 0.000 0.877 136 V CB 2.024 33.852 31.823 0.009 0.000 0.996 136 V HN 1.125 nan 8.190 nan 0.000 0.425 137 T N 8.306 122.769 114.554 -0.152 0.000 2.767 137 T HA 0.635 4.985 4.350 0.000 0.000 0.284 137 T C -0.289 174.257 174.700 -0.256 0.000 0.973 137 T CA -0.111 61.881 62.100 -0.181 0.000 0.996 137 T CB 0.824 69.644 68.868 -0.081 0.000 0.927 137 T HN 0.538 nan 8.240 nan 0.000 0.456 138 L N 1.717 122.730 121.223 -0.350 0.000 2.271 138 L HA 0.970 5.310 4.340 0.000 0.000 0.265 138 L C 0.696 177.469 176.870 -0.161 0.000 1.013 138 L CA -1.009 53.618 54.840 -0.355 0.000 0.820 138 L CB 1.956 43.661 42.059 -0.590 0.000 1.352 138 L HN 0.786 nan 8.230 nan 0.000 0.443 139 G N -1.145 107.684 108.800 0.049 0.000 2.645 139 G HA2 0.506 4.466 3.960 0.000 0.000 0.292 139 G HA3 0.506 4.466 3.960 0.000 0.000 0.292 139 G C -2.335 172.840 174.900 0.457 0.000 1.415 139 G CA -0.370 44.916 45.100 0.310 0.000 0.785 139 G HN 0.632 nan 8.290 nan 0.000 0.483 140 c N 0.363 119.201 118.600 0.396 0.000 2.446 140 c HA 0.732 5.302 4.570 0.000 0.000 0.329 140 c C -0.903 173.270 174.090 0.138 0.000 1.166 140 c CA -0.725 55.707 56.329 0.172 0.000 1.341 140 c CB 0.138 42.576 42.510 -0.119 0.000 1.970 140 c HN 0.839 nan 8.230 nan 0.000 0.452 141 L N 6.926 128.228 121.223 0.132 0.000 2.272 141 L HA 0.728 5.068 4.340 0.000 0.000 0.289 141 L C -0.638 176.264 176.870 0.053 0.000 1.032 141 L CA 0.142 55.066 54.840 0.139 0.000 0.810 141 L CB 1.552 43.743 42.059 0.219 0.000 1.205 141 L HN 0.521 nan 8.230 nan 0.000 0.422 142 V N 5.850 125.799 119.914 0.058 0.000 2.275 142 V HA 0.423 4.543 4.120 0.000 0.000 0.272 142 V C -0.057 176.129 176.094 0.154 0.000 1.028 142 V CA -0.649 61.656 62.300 0.008 0.000 0.810 142 V CB 0.798 32.586 31.823 -0.059 0.000 1.043 142 V HN 0.752 nan 8.190 nan 0.000 0.453 143 K N 3.027 123.479 120.400 0.086 0.000 2.221 143 K HA 0.654 4.974 4.320 0.000 0.000 0.258 143 K C 0.674 177.362 176.600 0.147 0.000 0.944 143 K CA 0.183 56.559 56.287 0.148 0.000 0.823 143 K CB 1.626 34.235 32.500 0.183 0.000 1.113 143 K HN 0.863 nan 8.250 nan 0.000 0.431 144 G N 3.346 112.214 108.800 0.113 0.000 2.289 144 G HA2 -0.255 3.705 3.960 0.000 0.000 0.280 144 G HA3 -0.255 3.705 3.960 0.000 0.000 0.280 144 G C -0.928 174.035 174.900 0.104 0.000 1.089 144 G CA 0.739 45.879 45.100 0.066 0.000 0.939 144 G HN 0.638 nan 8.290 nan 0.000 0.499 145 Y N -1.939 118.381 120.300 0.034 0.000 2.562 145 Y HA 0.884 5.434 4.550 0.000 0.000 0.343 145 Y C -0.605 175.432 175.900 0.227 0.000 1.025 145 Y CA -3.237 54.850 58.100 -0.022 0.000 1.082 145 Y CB 1.604 39.850 38.460 -0.357 0.000 1.264 145 Y HN 0.474 nan 8.280 nan 0.000 0.478 146 F N 4.017 124.086 119.950 0.198 0.000 2.628 146 F HA 0.688 5.215 4.527 0.000 0.000 0.309 146 F C -3.023 173.026 175.800 0.414 0.000 1.108 146 F CA -2.223 55.957 58.000 0.300 0.000 0.971 146 F CB 2.514 41.613 39.000 0.165 0.000 1.279 146 F HN 0.456 nan 8.300 nan 0.000 0.441 147 P HA 0.227 nan 4.420 nan 0.000 0.284 147 P C -1.129 176.122 177.300 -0.080 0.000 1.292 147 P CA -0.291 62.267 63.100 -0.903 0.000 0.800 147 P CB 1.071 32.269 31.700 -0.837 0.000 1.188 148 E N 0.717 120.745 120.200 -0.287 0.000 2.418 148 E HA 0.169 4.519 4.350 0.000 0.000 0.261 148 E C -1.823 174.724 176.600 -0.089 0.000 1.070 148 E CA -0.962 55.336 56.400 -0.170 0.000 0.931 148 E CB -0.249 29.206 29.700 -0.408 0.000 0.954 148 E HN 0.324 nan 8.360 nan 0.000 0.439 149 P HA 0.251 nan 4.420 nan 0.000 0.286 149 P C -1.244 176.066 177.300 0.017 0.000 1.292 149 P CA -0.635 62.454 63.100 -0.018 0.000 0.842 149 P CB 1.148 32.821 31.700 -0.045 0.000 1.207 150 V N -3.196 116.665 119.914 -0.089 0.000 2.919 150 V HA 0.847 4.967 4.120 0.000 0.000 0.316 150 V C -0.053 175.968 176.094 -0.122 0.000 1.077 150 V CA -0.748 61.451 62.300 -0.168 0.000 0.977 150 V CB 1.089 32.632 31.823 -0.466 0.000 1.039 150 V HN 0.766 nan 8.190 nan 0.000 0.441 151 T N 1.431 115.914 114.554 -0.117 0.000 2.797 151 T HA 0.745 5.095 4.350 0.000 0.000 0.279 151 T C -0.818 173.799 174.700 -0.138 0.000 0.991 151 T CA -0.497 61.541 62.100 -0.103 0.000 0.979 151 T CB 1.383 70.203 68.868 -0.079 0.000 0.943 151 T HN 1.057 nan 8.240 nan 0.000 0.444 152 L N 3.642 124.780 121.223 -0.141 0.000 2.381 152 L HA 0.780 5.120 4.340 0.000 0.000 0.274 152 L C -0.295 176.449 176.870 -0.211 0.000 0.988 152 L CA -0.287 54.425 54.840 -0.213 0.000 0.824 152 L CB 2.012 43.935 42.059 -0.227 0.000 1.263 152 L HN 1.148 nan 8.230 nan 0.000 0.410 153 T N -0.729 113.662 114.554 -0.271 0.000 2.887 153 T HA 0.591 4.941 4.350 0.000 0.000 0.292 153 T C -1.364 173.127 174.700 -0.348 0.000 1.087 153 T CA -0.648 61.333 62.100 -0.198 0.000 1.009 153 T CB 1.258 70.083 68.868 -0.073 0.000 1.203 153 T HN 0.541 nan 8.240 nan 0.000 0.518 154 W N 0.904 122.192 121.300 -0.020 0.000 2.532 154 W HA 0.531 5.191 4.660 0.000 0.000 0.321 154 W C -0.181 176.333 176.519 -0.007 0.000 1.037 154 W CA -0.442 56.895 57.345 -0.015 0.000 1.220 154 W CB 0.961 30.407 29.460 -0.024 0.000 1.361 154 W HN 0.790 nan 8.180 nan 0.000 0.468 155 N N 2.266 121.106 118.700 0.234 0.000 2.705 155 N HA -0.256 4.484 4.740 0.000 0.000 0.255 155 N C 0.350 175.911 175.510 0.085 0.000 1.008 155 N CA 1.711 54.845 53.050 0.140 0.000 0.742 155 N CB -1.613 36.960 38.487 0.142 0.000 0.906 155 N HN 0.582 nan 8.380 nan 0.000 0.541 156 S N -3.624 112.105 115.700 0.048 0.000 3.127 156 S HA -0.199 4.271 4.470 0.000 0.000 0.281 156 S C 1.355 175.971 174.600 0.026 0.000 1.293 156 S CA 1.782 59.995 58.200 0.021 0.000 1.156 156 S CB -1.621 61.591 63.200 0.021 0.000 1.389 156 S HN 1.880 nan 8.310 nan 0.000 0.672 157 G N -0.049 108.783 108.800 0.053 0.000 2.175 157 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 157 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 157 G C 0.795 175.730 174.900 0.058 0.000 0.982 157 G CA 0.909 46.044 45.100 0.058 0.000 0.641 157 G HN 1.728 nan 8.290 nan 0.000 0.527 158 S N -0.990 114.747 115.700 0.061 0.000 2.489 158 S HA 0.347 4.817 4.470 0.000 0.000 0.228 158 S C 1.023 175.654 174.600 0.051 0.000 0.995 158 S CA 0.549 58.778 58.200 0.048 0.000 0.934 158 S CB 0.340 63.566 63.200 0.043 0.000 0.771 158 S HN 0.728 nan 8.310 nan 0.000 0.522 159 L N 2.608 123.881 121.223 0.083 0.000 2.283 159 L HA 0.423 4.763 4.340 0.000 0.000 0.281 159 L C 0.536 177.446 176.870 0.068 0.000 1.033 159 L CA -0.146 54.731 54.840 0.062 0.000 0.848 159 L CB 1.431 43.540 42.059 0.083 0.000 1.226 159 L HN 0.463 nan 8.230 nan 0.000 0.429 160 S N -0.327 115.381 115.700 0.014 0.000 2.663 160 S HA 0.167 4.637 4.470 0.000 0.000 0.247 160 S C 0.641 175.212 174.600 -0.048 0.000 1.074 160 S CA -0.316 57.889 58.200 0.009 0.000 0.955 160 S CB 0.382 63.590 63.200 0.014 0.000 0.901 160 S HN 0.444 nan 8.310 nan 0.000 0.505 161 S N 1.584 117.246 115.700 -0.064 0.000 2.562 161 S HA 0.515 4.985 4.470 0.000 0.000 0.281 161 S C 1.170 175.681 174.600 -0.147 0.000 1.333 161 S CA 0.449 58.594 58.200 -0.091 0.000 1.052 161 S CB 0.460 63.619 63.200 -0.069 0.000 0.884 161 S HN 1.374 nan 8.310 nan 0.000 0.506 162 G N 1.322 110.013 108.800 -0.183 0.000 2.198 162 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 162 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 162 G C -0.093 174.599 174.900 -0.346 0.000 1.025 162 G CA 0.077 45.030 45.100 -0.245 0.000 0.769 162 G HN 0.661 nan 8.290 nan 0.000 0.507 163 V N 1.726 121.421 119.914 -0.365 0.000 2.435 163 V HA 0.535 4.655 4.120 0.000 0.000 0.290 163 V C -0.036 175.757 176.094 -0.500 0.000 1.030 163 V CA -0.966 61.144 62.300 -0.317 0.000 0.881 163 V CB 1.655 33.424 31.823 -0.090 0.000 0.983 163 V HN 0.371 nan 8.190 nan 0.000 0.445 164 H N 2.292 121.298 119.070 -0.107 0.000 2.685 164 H HA 0.380 4.936 4.556 0.000 0.000 0.307 164 H C -0.344 174.766 175.328 -0.363 0.000 1.017 164 H CA -0.389 55.460 56.048 -0.332 0.000 1.237 164 H CB 1.714 31.162 29.762 -0.524 0.000 1.409 164 H HN 0.514 nan 8.280 nan 0.000 0.488 165 T N 5.055 119.505 114.554 -0.175 0.000 2.744 165 T HA 0.273 4.623 4.350 0.000 0.000 0.291 165 T C 0.274 174.867 174.700 -0.179 0.000 0.957 165 T CA -0.437 61.629 62.100 -0.058 0.000 1.002 165 T CB -0.008 68.879 68.868 0.033 0.000 0.919 165 T HN 0.186 nan 8.240 nan 0.000 0.468 166 F N 4.009 124.031 119.950 0.120 0.000 2.396 166 F HA 0.373 4.900 4.527 0.000 0.000 0.343 166 F C -1.692 174.160 175.800 0.086 0.000 1.104 166 F CA -2.564 55.493 58.000 0.095 0.000 1.161 166 F CB 0.174 39.227 39.000 0.087 0.000 1.146 166 F HN 0.336 nan 8.300 nan 0.000 0.522 167 P HA 0.034 nan 4.420 nan 0.000 0.263 167 P C -0.721 176.692 177.300 0.189 0.000 1.175 167 P CA -0.008 63.190 63.100 0.163 0.000 0.761 167 P CB 0.388 32.170 31.700 0.137 0.000 0.794 168 A N 3.228 126.148 122.820 0.167 0.000 2.386 168 A HA 0.387 4.707 4.320 0.000 0.000 0.248 168 A C -0.203 177.523 177.584 0.238 0.000 1.082 168 A CA -0.080 52.083 52.037 0.209 0.000 0.789 168 A CB 0.241 19.347 19.000 0.178 0.000 1.025 168 A HN 0.385 nan 8.150 nan 0.000 0.490 169 V N 2.978 123.032 119.914 0.233 0.000 2.540 169 V HA 0.312 4.432 4.120 0.000 0.000 0.302 169 V C -0.060 176.086 176.094 0.087 0.000 1.035 169 V CA -0.540 61.860 62.300 0.166 0.000 0.873 169 V CB 1.636 33.512 31.823 0.088 0.000 0.992 169 V HN 0.820 nan 8.190 nan 0.000 0.428 170 L N 4.300 125.500 121.223 -0.038 0.000 2.290 170 L HA 0.574 4.914 4.340 0.000 0.000 0.284 170 L C -0.336 176.409 176.870 -0.209 0.000 1.078 170 L CA -0.040 54.581 54.840 -0.366 0.000 0.815 170 L CB 1.336 43.129 42.059 -0.444 0.000 1.162 170 L HN 0.862 nan 8.230 nan 0.000 0.435 171 Q N 3.224 122.889 119.800 -0.225 0.000 2.263 171 Q HA 0.241 4.581 4.340 0.000 0.000 0.266 171 Q C -0.289 175.626 176.000 -0.141 0.000 1.002 171 Q CA -0.338 55.383 55.803 -0.136 0.000 0.790 171 Q CB 1.937 30.625 28.738 -0.083 0.000 1.272 171 Q HN 0.558 nan 8.270 nan 0.000 0.435 172 S N 4.654 120.282 115.700 -0.119 0.000 3.550 172 S HA -0.184 4.286 4.470 0.000 0.000 0.372 172 S C -0.397 174.117 174.600 -0.144 0.000 0.966 172 S CA 1.248 59.383 58.200 -0.109 0.000 1.229 172 S CB -1.350 61.805 63.200 -0.075 0.000 0.917 172 S HN 0.953 nan 8.310 nan 0.000 0.496 173 D N -2.164 118.116 120.400 -0.199 0.000 2.946 173 D HA -0.207 4.433 4.640 0.000 0.000 0.202 173 D C -0.107 176.025 176.300 -0.280 0.000 1.068 173 D CA 1.593 55.425 54.000 -0.280 0.000 1.011 173 D CB -1.014 39.623 40.800 -0.272 0.000 1.105 173 D HN 0.575 nan 8.370 nan 0.000 0.425 174 L N -0.002 121.074 121.223 -0.245 0.000 2.401 174 L HA 0.487 4.827 4.340 0.000 0.000 0.266 174 L C -0.282 176.381 176.870 -0.346 0.000 0.991 174 L CA -1.021 53.704 54.840 -0.191 0.000 0.818 174 L CB 1.480 43.486 42.059 -0.087 0.000 1.321 174 L HN -0.212 nan 8.230 nan 0.000 0.413 175 Y N 0.191 120.279 120.300 -0.353 0.000 2.335 175 Y HA 0.557 5.107 4.550 0.000 0.000 0.323 175 Y C 0.382 175.951 175.900 -0.552 0.000 1.224 175 Y CA -0.290 57.483 58.100 -0.545 0.000 1.241 175 Y CB 1.970 39.886 38.460 -0.906 0.000 1.235 175 Y HN 0.389 nan 8.280 nan 0.000 0.492 176 T N 4.066 118.601 114.554 -0.032 0.000 2.886 176 T HA 0.593 4.943 4.350 0.000 0.000 0.292 176 T C -1.516 173.320 174.700 0.227 0.000 1.012 176 T CA -0.682 61.494 62.100 0.127 0.000 0.982 176 T CB 1.259 70.180 68.868 0.089 0.000 1.018 176 T HN 0.550 nan 8.240 nan 0.000 0.451 177 L N 2.429 123.836 121.223 0.306 0.000 2.371 177 L HA 0.901 5.241 4.340 0.000 0.000 0.262 177 L C -0.768 176.227 176.870 0.209 0.000 1.006 177 L CA -0.391 54.608 54.840 0.264 0.000 0.818 177 L CB 2.041 44.274 42.059 0.290 0.000 1.354 177 L HN 0.814 nan 8.230 nan 0.000 0.415 178 S N 1.461 117.310 115.700 0.248 0.000 2.627 178 S HA 0.825 5.295 4.470 0.000 0.000 0.283 178 S C -0.947 173.907 174.600 0.424 0.000 1.127 178 S CA -0.655 57.703 58.200 0.263 0.000 0.863 178 S CB 1.774 65.079 63.200 0.175 0.000 1.121 178 S HN 0.753 nan 8.310 nan 0.000 0.479 179 S N 0.621 116.566 115.700 0.409 0.000 2.540 179 S HA 0.769 5.239 4.470 0.000 0.000 0.275 179 S C -0.891 174.050 174.600 0.568 0.000 1.123 179 S CA -0.372 58.123 58.200 0.491 0.000 0.907 179 S CB 1.406 64.846 63.200 0.399 0.000 1.081 179 S HN 1.509 nan 8.310 nan 0.000 0.476 180 S N 2.589 118.580 115.700 0.485 0.000 2.503 180 S HA 0.827 5.297 4.470 0.000 0.000 0.301 180 S C -0.878 173.691 174.600 -0.051 0.000 1.087 180 S CA -0.679 57.680 58.200 0.264 0.000 1.042 180 S CB 1.500 64.897 63.200 0.328 0.000 1.043 180 S HN 1.047 nan 8.310 nan 0.000 0.489 181 V N 2.304 121.958 119.914 -0.434 0.000 2.656 181 V HA 0.754 4.874 4.120 0.000 0.000 0.307 181 V C -0.977 174.842 176.094 -0.459 0.000 1.051 181 V CA -0.095 61.793 62.300 -0.686 0.000 0.893 181 V CB 2.224 33.160 31.823 -1.478 0.000 0.999 181 V HN 1.135 nan 8.190 nan 0.000 0.426 182 T N 6.198 120.556 114.554 -0.326 0.000 2.812 182 T HA 0.700 5.050 4.350 0.000 0.000 0.282 182 T C -0.598 173.987 174.700 -0.192 0.000 0.990 182 T CA -0.326 61.644 62.100 -0.217 0.000 0.960 182 T CB 1.345 70.140 68.868 -0.122 0.000 0.948 182 T HN 1.080 nan 8.240 nan 0.000 0.438 183 V N 0.406 120.224 119.914 -0.160 0.000 3.102 183 V HA 0.724 4.844 4.120 0.000 0.000 0.312 183 V C 0.111 176.181 176.094 -0.039 0.000 1.135 183 V CA -1.155 61.084 62.300 -0.101 0.000 1.022 183 V CB 1.469 33.234 31.823 -0.098 0.000 1.056 183 V HN 0.740 nan 8.190 nan 0.000 0.436 184 T N 1.768 116.315 114.554 -0.011 0.000 2.908 184 T HA 0.048 4.398 4.350 0.000 0.000 0.301 184 T C 1.343 176.073 174.700 0.051 0.000 1.019 184 T CA 1.088 63.196 62.100 0.014 0.000 1.152 184 T CB 0.999 69.876 68.868 0.015 0.000 0.966 184 T HN 1.031 nan 8.240 nan 0.000 0.540 185 S N 2.406 118.139 115.700 0.056 0.000 2.383 185 S HA -0.151 4.319 4.470 0.000 0.000 0.229 185 S C 2.331 176.996 174.600 0.108 0.000 1.030 185 S CA 1.641 59.900 58.200 0.098 0.000 1.002 185 S CB -0.398 62.848 63.200 0.076 0.000 0.829 185 S HN 0.876 nan 8.310 nan 0.000 0.467 186 S N 0.503 116.243 115.700 0.066 0.000 2.423 186 S HA -0.102 4.368 4.470 0.000 0.000 0.231 186 S C 1.874 176.507 174.600 0.055 0.000 1.014 186 S CA 1.475 59.703 58.200 0.047 0.000 0.965 186 S CB -1.167 62.050 63.200 0.028 0.000 0.785 186 S HN 0.752 nan 8.310 nan 0.000 0.495 187 T N -3.788 110.817 114.554 0.085 0.000 3.113 187 T HA 0.147 4.497 4.350 0.000 0.000 0.256 187 T C -0.184 174.618 174.700 0.170 0.000 1.131 187 T CA -0.364 61.793 62.100 0.095 0.000 1.074 187 T CB -0.460 68.457 68.868 0.081 0.000 0.944 187 T HN 0.614 nan 8.240 nan 0.000 0.516 188 W N 2.214 123.507 121.300 -0.012 0.000 2.957 188 W HA 0.543 5.203 4.660 0.000 0.000 0.336 188 W C -2.616 173.902 176.519 -0.001 0.000 1.087 188 W CA -2.317 55.023 57.345 -0.007 0.000 1.235 188 W CB 2.164 31.614 29.460 -0.017 0.000 1.399 188 W HN -0.203 nan 8.180 nan 0.000 0.480 189 P HA 0.060 nan 4.420 nan 0.000 0.261 189 P C 0.828 177.868 177.300 -0.432 0.000 1.352 189 P CA 0.433 62.769 63.100 -1.273 0.000 0.891 189 P CB 0.490 31.388 31.700 -1.337 0.000 1.383 190 S N -0.081 115.480 115.700 -0.231 0.000 2.370 190 S HA -0.153 4.317 4.470 0.000 0.000 0.226 190 S C 0.980 175.556 174.600 -0.040 0.000 1.033 190 S CA 1.039 59.176 58.200 -0.106 0.000 1.011 190 S CB -0.728 62.436 63.200 -0.060 0.000 0.852 190 S HN 0.385 nan 8.310 nan 0.000 0.457 191 Q N 2.046 121.854 119.800 0.015 0.000 2.325 191 Q HA 0.470 4.810 4.340 0.000 0.000 0.262 191 Q C -0.459 175.622 176.000 0.136 0.000 0.968 191 Q CA -0.499 55.343 55.803 0.065 0.000 0.877 191 Q CB 1.563 30.345 28.738 0.075 0.000 1.253 191 Q HN 0.439 nan 8.270 nan 0.000 0.448 192 S N 2.747 118.521 115.700 0.123 0.000 2.572 192 S HA 0.388 4.858 4.470 0.000 0.000 0.279 192 S C 0.042 174.782 174.600 0.233 0.000 1.341 192 S CA -0.416 57.895 58.200 0.185 0.000 1.043 192 S CB 0.540 63.817 63.200 0.127 0.000 0.887 192 S HN 0.463 nan 8.310 nan 0.000 0.516 193 I N 2.479 123.236 120.570 0.311 0.000 2.466 193 I HA 0.442 4.612 4.170 0.000 0.000 0.289 193 I C -0.226 176.082 176.117 0.319 0.000 1.026 193 I CA -0.342 61.119 61.300 0.270 0.000 1.078 193 I CB 1.284 39.363 38.000 0.132 0.000 1.249 193 I HN 0.763 nan 8.210 nan 0.000 0.429 194 T N 4.548 119.303 114.554 0.335 0.000 2.921 194 T HA 0.359 4.709 4.350 0.000 0.000 0.297 194 T C -0.247 174.543 174.700 0.149 0.000 1.013 194 T CA -0.476 61.763 62.100 0.231 0.000 0.990 194 T CB 1.563 70.509 68.868 0.129 0.000 1.023 194 T HN 0.750 nan 8.240 nan 0.000 0.447 195 c N 2.934 121.455 118.600 -0.132 0.000 2.388 195 c HA 0.723 5.293 4.570 0.000 0.000 0.362 195 c C 0.062 173.944 174.090 -0.346 0.000 1.266 195 c CA -1.153 54.797 56.329 -0.633 0.000 2.028 195 c CB -1.111 40.704 42.510 -1.158 0.000 2.440 195 c HN 0.894 nan 8.230 nan 0.000 0.547 196 N N 1.580 120.078 118.700 -0.337 0.000 2.424 196 N HA 0.622 5.362 4.740 0.000 0.000 0.271 196 N C -1.198 174.177 175.510 -0.225 0.000 0.985 196 N CA -0.519 52.407 53.050 -0.206 0.000 0.921 196 N CB 1.830 40.236 38.487 -0.134 0.000 1.149 196 N HN 0.639 nan 8.380 nan 0.000 0.492 197 V N 1.104 120.907 119.914 -0.184 0.000 2.483 197 V HA 0.773 4.893 4.120 0.000 0.000 0.297 197 V C -0.404 175.611 176.094 -0.132 0.000 1.027 197 V CA -0.850 61.340 62.300 -0.184 0.000 0.855 197 V CB 1.344 33.041 31.823 -0.210 0.000 0.995 197 V HN 0.790 nan 8.190 nan 0.000 0.424 198 A N 3.050 125.800 122.820 -0.117 0.000 2.330 198 A HA 0.725 5.045 4.320 0.000 0.000 0.327 198 A C -0.562 176.994 177.584 -0.047 0.000 1.155 198 A CA -0.474 51.517 52.037 -0.076 0.000 0.803 198 A CB 0.764 19.721 19.000 -0.071 0.000 1.208 198 A HN 0.984 nan 8.150 nan 0.000 0.477 199 H N 4.369 123.353 119.070 -0.143 0.000 2.675 199 H HA 0.279 4.835 4.556 0.000 0.000 0.258 199 H C -2.334 172.944 175.328 -0.082 0.000 1.271 199 H CA -1.763 54.198 56.048 -0.144 0.000 1.462 199 H CB 1.550 31.210 29.762 -0.169 0.000 1.467 199 H HN 0.373 nan 8.280 nan 0.000 0.501 200 P HA -0.143 nan 4.420 nan 0.000 0.216 200 P C 1.441 178.580 177.300 -0.269 0.000 1.150 200 P CA 1.724 64.699 63.100 -0.209 0.000 0.843 200 P CB 0.214 31.819 31.700 -0.159 0.000 0.787 201 A N -0.025 122.505 122.820 -0.484 0.000 1.978 201 A HA -0.182 4.138 4.320 0.000 0.000 0.220 201 A C 2.119 179.581 177.584 -0.204 0.000 1.170 201 A CA 2.340 54.161 52.037 -0.361 0.000 0.636 201 A CB -1.344 17.401 19.000 -0.424 0.000 0.810 201 A HN 0.371 nan 8.150 nan 0.000 0.448 202 S N -2.365 113.212 115.700 -0.205 0.000 2.554 202 S HA 0.303 4.773 4.470 0.000 0.000 0.226 202 S C 0.508 175.117 174.600 0.015 0.000 0.980 202 S CA 0.694 58.912 58.200 0.030 0.000 0.939 202 S CB -0.227 63.119 63.200 0.243 0.000 0.832 202 S HN 0.771 nan 8.310 nan 0.000 0.486 203 S N 1.548 117.224 115.700 -0.041 0.000 3.682 203 S HA -0.132 4.338 4.470 0.000 0.000 0.354 203 S C 0.291 174.888 174.600 -0.004 0.000 1.034 203 S CA 0.963 59.147 58.200 -0.026 0.000 1.084 203 S CB -2.562 60.629 63.200 -0.015 0.000 0.903 203 S HN 1.119 nan 8.310 nan 0.000 0.470 204 T N -1.325 113.234 114.554 0.009 0.000 2.823 204 T HA 0.735 5.085 4.350 0.000 0.000 0.279 204 T C -0.770 173.924 174.700 -0.009 0.000 0.998 204 T CA -0.830 61.279 62.100 0.016 0.000 0.994 204 T CB 2.322 71.220 68.868 0.049 0.000 0.960 204 T HN 0.329 nan 8.240 nan 0.000 0.448 205 K N 2.355 122.741 120.400 -0.023 0.000 2.652 205 K HA 0.563 4.883 4.320 0.000 0.000 0.249 205 K C -1.232 175.343 176.600 -0.041 0.000 0.986 205 K CA -0.747 55.517 56.287 -0.038 0.000 0.867 205 K CB 1.561 34.041 32.500 -0.034 0.000 1.201 205 K HN 0.777 nan 8.250 nan 0.000 0.450 206 V N -0.757 119.121 119.914 -0.060 0.000 3.040 206 V HA 0.697 4.817 4.120 0.000 0.000 0.312 206 V C -1.307 174.744 176.094 -0.072 0.000 1.115 206 V CA -0.767 61.497 62.300 -0.059 0.000 0.998 206 V CB 2.235 34.017 31.823 -0.069 0.000 1.042 206 V HN 0.672 nan 8.190 nan 0.000 0.433 207 D N 1.796 122.165 120.400 -0.052 0.000 2.787 207 D HA 0.465 5.105 4.640 0.000 0.000 0.246 207 D C -1.222 175.062 176.300 -0.026 0.000 1.150 207 D CA -0.540 53.429 54.000 -0.051 0.000 0.864 207 D CB 2.557 43.341 40.800 -0.027 0.000 1.481 207 D HN 0.494 nan 8.370 nan 0.000 0.509 208 K N 1.840 122.222 120.400 -0.029 0.000 2.483 208 K HA 0.245 4.565 4.320 0.000 0.000 0.256 208 K C -0.201 176.443 176.600 0.073 0.000 0.961 208 K CA -0.617 55.683 56.287 0.021 0.000 0.873 208 K CB 2.600 35.108 32.500 0.012 0.000 1.107 208 K HN 0.277 nan 8.250 nan 0.000 0.432 209 K N 3.798 124.259 120.400 0.100 0.000 2.379 209 K HA 0.155 4.475 4.320 0.000 0.000 0.284 209 K C -0.029 176.691 176.600 0.201 0.000 1.044 209 K CA -0.419 55.960 56.287 0.154 0.000 0.974 209 K CB 0.491 33.069 32.500 0.129 0.000 0.962 209 K HN 0.379 nan 8.250 nan 0.000 0.474 210 I N 4.746 125.483 120.570 0.278 0.000 2.337 210 I HA 0.192 4.362 4.170 0.000 0.000 0.291 210 I C 0.253 176.658 176.117 0.480 0.000 1.046 210 I CA -0.009 61.483 61.300 0.319 0.000 1.324 210 I CB 0.813 38.955 38.000 0.238 0.000 1.409 210 I HN 0.607 nan 8.210 nan 0.000 0.494 211 E N 7.601 128.031 120.200 0.384 0.000 2.277 211 E HA 0.536 4.886 4.350 0.000 0.000 0.266 211 E C -2.413 174.397 176.600 0.350 0.000 0.901 211 E CA -1.801 54.794 56.400 0.326 0.000 0.782 211 E CB 2.217 32.007 29.700 0.151 0.000 1.228 211 E HN 0.282 nan 8.360 nan 0.000 0.424 212 P HA 0.292 nan 4.420 nan 0.000 0.275 212 P C -0.580 176.789 177.300 0.115 0.000 1.227 212 P CA -0.207 63.023 63.100 0.216 0.000 0.781 212 P CB 1.123 32.861 31.700 0.064 0.000 0.906 213 R N 0.846 121.414 120.500 0.113 0.000 2.795 213 R HA 0.628 4.968 4.340 0.000 0.000 0.275 213 R C 0.527 176.862 176.300 0.057 0.000 0.981 213 R CA -0.859 55.284 56.100 0.072 0.000 0.917 213 R CB 2.245 32.587 30.300 0.071 0.000 1.202 213 R HN 0.565 nan 8.270 nan 0.000 0.469 214 G N -0.023 108.800 108.800 0.038 0.000 2.535 214 G HA2 0.444 4.404 3.960 0.000 0.000 0.282 214 G HA3 0.444 4.404 3.960 0.000 0.000 0.282 214 G C 0.139 175.055 174.900 0.027 0.000 1.350 214 G CA 0.039 45.156 45.100 0.030 0.000 1.039 214 G HN 0.750 nan 8.290 nan 0.000 0.509 215 G N 0.000 108.813 108.800 0.021 0.000 5.446 215 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 215 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 215 G CA 0.000 45.110 45.100 0.017 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925