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 3emz_1_A DATA FIRST_RESID 2 DATA SEQUENCE STEIPSLSAS YANSFKIGAA VHTRMLQTEG EFIAKHYNSV TAENQMKFEE DATA SEQUENCE VHPREHEYTF EAADEIVDFA VARGIGVRGH TLVWHNQTPA WMFEDASGGT DATA SEQUENCE ASREMMLSRL KQHIDTVVGR YKDQIYAWDV VNEAIEDKTD LIMRDTKWLR DATA SEQUENCE LLGEDYLVQA FNMAHEADPN ALLFYNDYNE TDPVKREKIY NLVRSLLDQG DATA SEQUENCE APVHGIGMQG HWNIHGPSMD EIRQAIERYA SLDVQLHVTE LDLSVFRHED DATA SEQUENCE QRTDLTEPTA EMAELQQKRY EDIFGLFREY RSNITSVTFW GVADNYTWLD DATA SEQUENCE NFPVRGRKNW PFVFDTELQP KDSFWRIIGQ D 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 3 T N 0.471 115.039 114.554 0.023 0.000 3.553 3 T HA 0.224 4.525 4.350 -0.083 0.000 0.144 3 T C -0.711 174.034 174.700 0.074 0.000 0.676 3 T CA 0.329 62.458 62.100 0.050 0.000 0.824 3 T CB 0.029 68.936 68.868 0.065 0.000 0.880 3 T HN -0.042 nan 8.240 nan 0.000 0.260 4 E N 0.619 120.889 120.200 0.117 0.000 2.679 4 E HA 0.324 4.624 4.350 -0.083 0.000 0.221 4 E C 0.138 176.900 176.600 0.271 0.000 0.928 4 E CA -0.020 56.480 56.400 0.167 0.000 1.296 4 E CB 1.189 30.993 29.700 0.173 0.000 1.235 4 E HN 0.828 nan 8.360 nan 0.000 0.622 5 I N -0.462 120.250 120.570 0.236 0.000 2.392 5 I HA 0.568 4.688 4.170 -0.083 0.000 0.295 5 I C -2.564 173.679 176.117 0.209 0.000 0.985 5 I CA -2.298 59.159 61.300 0.261 0.000 1.221 5 I CB 1.446 39.451 38.000 0.007 0.000 1.366 5 I HN -0.337 nan 8.210 nan 0.000 0.467 6 P HA 0.092 nan 4.420 nan 0.000 0.274 6 P C -0.457 176.966 177.300 0.204 0.000 1.231 6 P CA -0.342 62.858 63.100 0.167 0.000 0.790 6 P CB 0.843 32.626 31.700 0.138 0.000 0.951 7 S N 2.100 117.815 115.700 0.026 0.000 2.525 7 S HA 0.002 4.422 4.470 -0.083 0.000 0.285 7 S C 1.182 175.871 174.600 0.147 0.000 1.283 7 S CA -0.493 57.680 58.200 -0.045 0.000 1.072 7 S CB -0.446 62.661 63.200 -0.155 0.000 0.867 7 S HN 0.398 nan 8.310 nan 0.000 0.492 8 L N 6.189 127.642 121.223 0.384 0.000 1.994 8 L HA -0.076 4.214 4.340 -0.083 0.000 0.208 8 L C 2.703 179.702 176.870 0.215 0.000 1.071 8 L CA 2.747 57.738 54.840 0.253 0.000 0.745 8 L CB -1.379 40.837 42.059 0.261 0.000 0.892 8 L HN 0.961 nan 8.230 nan 0.000 0.431 9 S N -0.333 115.450 115.700 0.138 0.000 2.359 9 S HA -0.232 4.188 4.470 -0.083 0.000 0.224 9 S C 2.149 176.815 174.600 0.110 0.000 1.035 9 S CA 1.151 59.441 58.200 0.150 0.000 1.018 9 S CB -1.314 61.930 63.200 0.073 0.000 0.876 9 S HN 0.537 nan 8.310 nan 0.000 0.448 10 A N 2.357 125.197 122.820 0.032 0.000 1.940 10 A HA -0.066 4.204 4.320 -0.083 0.000 0.219 10 A C 2.481 180.045 177.584 -0.034 0.000 1.176 10 A CA 2.135 54.167 52.037 -0.008 0.000 0.631 10 A CB -1.337 17.642 19.000 -0.036 0.000 0.814 10 A HN 0.937 nan 8.150 nan 0.000 0.446 11 S N -2.473 113.193 115.700 -0.056 0.000 2.595 11 S HA -0.053 4.367 4.470 -0.083 0.000 0.235 11 S C 0.899 175.241 174.600 -0.431 0.000 0.974 11 S CA 1.027 59.090 58.200 -0.229 0.000 0.942 11 S CB -0.560 62.462 63.200 -0.298 0.000 0.766 11 S HN 0.611 nan 8.310 nan 0.000 0.536 12 Y N -0.294 119.957 120.300 -0.081 0.000 2.717 12 Y HA 0.577 5.078 4.550 -0.082 0.000 0.250 12 Y C 2.063 177.872 175.900 -0.152 0.000 1.149 12 Y CA -0.341 57.650 58.100 -0.182 0.000 1.211 12 Y CB 0.055 38.391 38.460 -0.207 0.000 1.289 12 Y HN 0.303 nan 8.280 nan 0.000 0.552 13 A N 0.614 123.441 122.820 0.012 0.000 2.042 13 A HA -0.225 4.045 4.320 -0.083 0.000 0.222 13 A C 1.597 179.174 177.584 -0.011 0.000 1.167 13 A CA 2.094 54.132 52.037 0.002 0.000 0.649 13 A CB -0.295 18.695 19.000 -0.017 0.000 0.809 13 A HN 0.430 nan 8.150 nan 0.000 0.457 14 N N -1.171 117.508 118.700 -0.035 0.000 2.203 14 N HA 0.139 4.829 4.740 -0.083 0.000 0.207 14 N C 0.704 176.196 175.510 -0.030 0.000 1.130 14 N CA 0.743 53.778 53.050 -0.024 0.000 0.861 14 N CB 0.802 39.271 38.487 -0.030 0.000 1.005 14 N HN 0.405 nan 8.380 nan 0.000 0.507 15 S N 0.066 115.717 115.700 -0.082 0.000 2.811 15 S HA 0.348 4.768 4.470 -0.083 0.000 0.237 15 S C -0.148 174.394 174.600 -0.097 0.000 1.038 15 S CA 0.140 58.229 58.200 -0.185 0.000 0.881 15 S CB 0.618 63.558 63.200 -0.434 0.000 0.815 15 S HN 0.348 nan 8.310 nan 0.000 0.582 16 F N 0.043 120.089 119.950 0.160 0.000 2.769 16 F HA 0.543 5.022 4.527 -0.080 0.000 0.313 16 F C -1.272 174.553 175.800 0.041 0.000 1.146 16 F CA -1.742 56.296 58.000 0.062 0.000 0.934 16 F CB 0.452 39.454 39.000 0.003 0.000 1.283 16 F HN -0.331 nan 8.300 nan 0.000 0.443 17 K N 1.045 121.597 120.400 0.252 0.000 2.276 17 K HA 0.529 4.799 4.320 -0.083 0.000 0.259 17 K C -1.213 175.524 176.600 0.228 0.000 1.001 17 K CA -0.268 56.107 56.287 0.146 0.000 0.927 17 K CB 0.624 33.117 32.500 -0.011 0.000 0.969 17 K HN 0.494 nan 8.250 nan 0.000 0.490 18 I N 1.161 121.875 120.570 0.240 0.000 2.439 18 I HA 0.309 4.429 4.170 -0.083 0.000 0.285 18 I C 0.266 176.628 176.117 0.409 0.000 1.021 18 I CA 0.058 61.562 61.300 0.340 0.000 1.091 18 I CB 1.649 39.886 38.000 0.395 0.000 1.242 18 I HN 0.710 nan 8.210 nan 0.000 0.439 19 G N 3.720 112.741 108.800 0.368 0.000 2.816 19 G HA2 0.953 4.863 3.960 -0.083 0.000 0.288 19 G HA3 0.953 4.863 3.960 -0.083 0.000 0.288 19 G C -1.792 173.178 174.900 0.116 0.000 1.334 19 G CA -0.698 44.566 45.100 0.273 0.000 0.978 19 G HN 0.779 nan 8.290 nan 0.000 0.493 20 A N -1.235 121.458 122.820 -0.211 0.000 2.572 20 A HA 0.864 5.134 4.320 -0.083 0.000 0.295 20 A C -0.180 177.236 177.584 -0.280 0.000 1.072 20 A CA -0.000 51.804 52.037 -0.387 0.000 0.691 20 A CB 1.334 19.665 19.000 -1.115 0.000 1.291 20 A HN 2.100 nan 8.150 nan 0.000 0.404 21 A N 0.664 123.300 122.820 -0.306 0.000 2.366 21 A HA 0.624 4.894 4.320 -0.083 0.000 0.272 21 A C 0.367 177.723 177.584 -0.380 0.000 1.135 21 A CA 0.318 52.043 52.037 -0.519 0.000 0.804 21 A CB -0.243 18.061 19.000 -1.161 0.000 1.064 21 A HN 2.243 nan 8.150 nan 0.000 0.499 22 V N 0.315 120.047 119.914 -0.303 0.000 3.158 22 V HA 0.804 4.874 4.120 -0.083 0.000 0.311 22 V C -0.554 175.458 176.094 -0.136 0.000 1.181 22 V CA -0.788 61.389 62.300 -0.205 0.000 1.054 22 V CB 1.938 33.644 31.823 -0.194 0.000 1.085 22 V HN 1.090 nan 8.190 nan 0.000 0.446 23 H N 0.257 119.195 119.070 -0.220 0.000 2.930 23 H HA 0.390 4.895 4.556 -0.084 0.000 0.371 23 H C 0.779 175.993 175.328 -0.191 0.000 1.169 23 H CA 0.387 56.322 56.048 -0.187 0.000 1.157 23 H CB 2.539 32.174 29.762 -0.212 0.000 1.789 23 H HN 1.008 nan 8.280 nan 0.000 0.547 24 T N 1.534 116.077 114.554 -0.017 0.000 2.822 24 T HA -0.238 4.062 4.350 -0.083 0.000 0.270 24 T C 1.767 176.514 174.700 0.078 0.000 1.064 24 T CA 1.576 63.675 62.100 -0.001 0.000 1.131 24 T CB -0.159 68.680 68.868 -0.048 0.000 0.858 24 T HN 0.717 nan 8.240 nan 0.000 0.483 25 R N 1.836 122.501 120.500 0.275 0.000 2.189 25 R HA 0.043 4.334 4.340 -0.083 0.000 0.223 25 R C 2.155 178.384 176.300 -0.118 0.000 1.092 25 R CA 1.476 57.556 56.100 -0.033 0.000 0.989 25 R CB -0.763 29.371 30.300 -0.277 0.000 0.876 25 R HN 0.571 nan 8.270 nan 0.000 0.457 26 M N -0.101 119.419 119.600 -0.133 0.000 2.441 26 M HA 0.209 4.640 4.480 -0.083 0.000 0.244 26 M C 1.542 177.734 176.300 -0.180 0.000 1.122 26 M CA 0.454 55.659 55.300 -0.158 0.000 1.041 26 M CB 0.132 32.634 32.600 -0.164 0.000 1.438 26 M HN -0.025 nan 8.290 nan 0.000 0.484 27 L N 0.505 121.585 121.223 -0.239 0.000 2.056 27 L HA -0.094 4.196 4.340 -0.083 0.000 0.207 27 L C 2.529 179.285 176.870 -0.190 0.000 1.078 27 L CA 0.995 55.605 54.840 -0.384 0.000 0.749 27 L CB -0.653 41.108 42.059 -0.496 0.000 0.901 27 L HN 0.401 nan 8.230 nan 0.000 0.433 28 Q N -1.070 118.666 119.800 -0.106 0.000 2.415 28 Q HA -0.067 4.223 4.340 -0.083 0.000 0.206 28 Q C 1.536 177.518 176.000 -0.031 0.000 0.946 28 Q CA 0.908 56.686 55.803 -0.042 0.000 0.951 28 Q CB 0.346 29.067 28.738 -0.029 0.000 1.026 28 Q HN 0.416 nan 8.270 nan 0.000 0.510 29 T N -2.381 112.145 114.554 -0.047 0.000 3.098 29 T HA 0.113 4.413 4.350 -0.083 0.000 0.256 29 T C 0.564 175.248 174.700 -0.027 0.000 0.921 29 T CA -0.009 62.069 62.100 -0.037 0.000 0.916 29 T CB 0.383 69.218 68.868 -0.055 0.000 1.246 29 T HN 0.171 nan 8.240 nan 0.000 0.511 30 E N 0.267 120.444 120.200 -0.037 0.000 2.583 30 E HA 0.300 4.600 4.350 -0.083 0.000 0.213 30 E C 1.754 178.404 176.600 0.083 0.000 0.989 30 E CA 0.133 56.538 56.400 0.009 0.000 0.991 30 E CB 0.601 30.272 29.700 -0.048 0.000 1.040 30 E HN 0.492 nan 8.360 nan 0.000 0.481 31 G N 2.103 110.927 108.800 0.039 0.000 2.446 31 G HA2 -0.306 3.604 3.960 -0.083 0.000 0.217 31 G HA3 -0.306 3.604 3.960 -0.083 0.000 0.217 31 G C 1.379 176.472 174.900 0.321 0.000 1.168 31 G CA 0.689 45.878 45.100 0.148 0.000 0.771 31 G HN 0.196 nan 8.290 nan 0.000 0.551 32 E N -0.289 120.031 120.200 0.200 0.000 2.051 32 E HA -0.128 4.172 4.350 -0.083 0.000 0.192 32 E C 2.179 178.846 176.600 0.112 0.000 0.991 32 E CA 0.888 57.369 56.400 0.134 0.000 0.799 32 E CB -0.303 29.446 29.700 0.082 0.000 0.748 32 E HN 0.489 nan 8.360 nan 0.000 0.449 33 F N 1.870 121.823 119.950 0.005 0.000 2.126 33 F HA -0.188 4.289 4.527 -0.084 0.000 0.299 33 F C 2.097 177.924 175.800 0.045 0.000 1.096 33 F CA 1.319 59.301 58.000 -0.030 0.000 1.255 33 F CB -0.078 38.882 39.000 -0.067 0.000 0.997 33 F HN -0.116 nan 8.300 nan 0.000 0.479 34 I N 0.225 120.984 120.570 0.315 0.000 2.179 34 I HA -0.298 3.822 4.170 -0.083 0.000 0.242 34 I C 2.710 178.988 176.117 0.268 0.000 1.088 34 I CA 1.256 62.799 61.300 0.406 0.000 1.357 34 I CB -0.996 37.224 38.000 0.367 0.000 1.051 34 I HN 0.226 nan 8.210 nan 0.000 0.409 35 A N 0.742 123.687 122.820 0.208 0.000 1.972 35 A HA -0.266 4.004 4.320 -0.083 0.000 0.219 35 A C 2.236 179.760 177.584 -0.099 0.000 1.169 35 A CA 2.078 54.141 52.037 0.044 0.000 0.635 35 A CB -0.419 18.564 19.000 -0.030 0.000 0.810 35 A HN 0.322 nan 8.150 nan 0.000 0.446 36 K N -0.569 119.699 120.400 -0.219 0.000 2.031 36 K HA -0.121 4.149 4.320 -0.083 0.000 0.205 36 K C 1.669 177.925 176.600 -0.574 0.000 1.049 36 K CA 1.820 57.850 56.287 -0.428 0.000 0.939 36 K CB -0.389 31.755 32.500 -0.594 0.000 0.717 36 K HN 0.575 nan 8.250 nan 0.000 0.438 37 H N -1.692 117.048 119.070 -0.550 0.000 2.563 37 H HA 0.152 4.658 4.556 -0.083 0.000 0.264 37 H C -0.285 174.586 175.328 -0.763 0.000 0.957 37 H CA 0.312 55.916 56.048 -0.739 0.000 1.173 37 H CB 0.250 29.265 29.762 -1.246 0.000 1.420 37 H HN 0.106 nan 8.280 nan 0.000 0.551 38 Y N 0.992 121.317 120.300 0.041 0.000 2.361 38 Y HA 0.165 4.666 4.550 -0.083 0.000 0.337 38 Y C 0.839 176.764 175.900 0.042 0.000 0.965 38 Y CA -0.928 57.224 58.100 0.087 0.000 1.091 38 Y CB 0.982 39.507 38.460 0.109 0.000 1.182 38 Y HN 0.081 nan 8.280 nan 0.000 0.450 39 N N 0.378 119.181 118.700 0.172 0.000 2.238 39 N HA 0.215 4.906 4.740 -0.083 0.000 0.222 39 N C -0.428 175.114 175.510 0.052 0.000 1.133 39 N CA -0.157 52.933 53.050 0.067 0.000 0.854 39 N CB 0.847 39.344 38.487 0.017 0.000 1.041 39 N HN 0.312 nan 8.380 nan 0.000 0.510 40 S N 0.475 116.255 115.700 0.132 0.000 2.537 40 S HA 0.537 4.957 4.470 -0.083 0.000 0.270 40 S C -1.270 173.399 174.600 0.114 0.000 1.142 40 S CA -0.581 57.687 58.200 0.114 0.000 0.870 40 S CB 1.711 64.984 63.200 0.120 0.000 1.112 40 S HN 0.240 nan 8.310 nan 0.000 0.466 41 V N 0.797 120.754 119.914 0.073 0.000 3.049 41 V HA 0.927 4.997 4.120 -0.083 0.000 0.309 41 V C -0.803 175.259 176.094 -0.052 0.000 1.148 41 V CA -0.538 61.760 62.300 -0.003 0.000 0.990 41 V CB 1.539 33.375 31.823 0.022 0.000 1.039 41 V HN 0.791 nan 8.190 nan 0.000 0.430 42 T N 2.364 116.855 114.554 -0.105 0.000 2.886 42 T HA 0.800 5.101 4.350 -0.083 0.000 0.292 42 T C -0.029 174.569 174.700 -0.169 0.000 1.012 42 T CA 0.070 62.095 62.100 -0.125 0.000 0.982 42 T CB 1.640 70.486 68.868 -0.037 0.000 1.018 42 T HN 1.481 nan 8.240 nan 0.000 0.451 43 A N 1.709 124.448 122.820 -0.135 0.000 2.409 43 A HA 0.303 4.574 4.320 -0.083 0.000 0.267 43 A C 1.340 178.842 177.584 -0.136 0.000 1.127 43 A CA -0.315 51.644 52.037 -0.130 0.000 0.795 43 A CB 0.030 18.987 19.000 -0.072 0.000 1.061 43 A HN 1.054 nan 8.150 nan 0.000 0.502 44 E N 1.969 122.002 120.200 -0.278 0.000 2.110 44 E HA -0.180 4.120 4.350 -0.083 0.000 0.193 44 E C 0.649 177.261 176.600 0.020 0.000 0.988 44 E CA 1.664 57.814 56.400 -0.418 0.000 0.804 44 E CB 0.107 29.522 29.700 -0.474 0.000 0.745 44 E HN 0.816 nan 8.360 nan 0.000 0.458 45 N N -1.321 117.411 118.700 0.052 0.000 2.113 45 N HA 0.003 4.693 4.740 -0.083 0.000 0.236 45 N C 0.799 176.374 175.510 0.108 0.000 1.263 45 N CA -0.003 53.136 53.050 0.149 0.000 0.831 45 N CB 0.165 38.742 38.487 0.149 0.000 1.259 45 N HN 0.053 nan 8.380 nan 0.000 0.469 46 Q N 0.274 120.077 119.800 0.005 0.000 2.561 46 Q HA 0.136 4.426 4.340 -0.083 0.000 0.217 46 Q C 1.102 177.156 176.000 0.090 0.000 0.980 46 Q CA 0.788 56.586 55.803 -0.007 0.000 0.927 46 Q CB -0.014 28.637 28.738 -0.146 0.000 0.980 46 Q HN 0.312 nan 8.270 nan 0.000 0.525 47 M N -0.651 119.040 119.600 0.150 0.000 2.300 47 M HA 0.136 4.566 4.480 -0.083 0.000 0.313 47 M C -0.379 176.107 176.300 0.310 0.000 0.988 47 M CA 0.000 55.450 55.300 0.250 0.000 1.012 47 M CB 0.914 33.644 32.600 0.217 0.000 1.586 47 M HN -0.082 nan 8.290 nan 0.000 0.562 48 K N -0.040 120.523 120.400 0.271 0.000 2.219 48 K HA 0.089 4.359 4.320 -0.083 0.000 0.258 48 K C 0.608 177.423 176.600 0.358 0.000 1.008 48 K CA -0.382 56.095 56.287 0.317 0.000 0.928 48 K CB 0.848 33.538 32.500 0.317 0.000 0.983 48 K HN -0.101 nan 8.250 nan 0.000 0.484 49 F N 2.557 122.646 119.950 0.231 0.000 2.063 49 F HA -0.301 4.176 4.527 -0.083 0.000 0.298 49 F C 2.161 178.034 175.800 0.122 0.000 1.105 49 F CA 2.374 60.473 58.000 0.164 0.000 1.215 49 F CB -0.204 38.772 39.000 -0.041 0.000 0.972 49 F HN 0.730 nan 8.300 nan 0.000 0.483 50 E N -1.136 119.294 120.200 0.384 0.000 2.204 50 E HA -0.188 4.112 4.350 -0.083 0.000 0.194 50 E C 1.787 178.501 176.600 0.191 0.000 0.989 50 E CA 1.394 57.937 56.400 0.238 0.000 0.824 50 E CB -0.545 29.224 29.700 0.116 0.000 0.756 50 E HN 0.425 nan 8.360 nan 0.000 0.477 51 E N 0.824 121.131 120.200 0.179 0.000 2.216 51 E HA -0.070 4.230 4.350 -0.083 0.000 0.192 51 E C 2.254 178.889 176.600 0.059 0.000 0.988 51 E CA 1.459 57.928 56.400 0.114 0.000 0.834 51 E CB 0.732 30.499 29.700 0.111 0.000 0.772 51 E HN 0.453 nan 8.360 nan 0.000 0.479 52 V N -2.270 117.675 119.914 0.052 0.000 3.661 52 V HA 0.220 4.290 4.120 -0.083 0.000 0.271 52 V C 0.572 176.555 176.094 -0.186 0.000 1.315 52 V CA 0.210 62.394 62.300 -0.194 0.000 1.072 52 V CB 0.155 31.782 31.823 -0.328 0.000 0.830 52 V HN 0.042 nan 8.190 nan 0.000 0.443 53 H N 1.717 120.735 119.070 -0.088 0.000 2.514 53 H HA 0.448 4.954 4.556 -0.083 0.000 0.226 53 H C -2.283 173.169 175.328 0.207 0.000 1.421 53 H CA -2.038 53.923 56.048 -0.146 0.000 1.394 53 H CB 1.476 31.135 29.762 -0.172 0.000 1.701 53 H HN 0.203 nan 8.280 nan 0.000 0.515 54 P HA -0.099 nan 4.420 nan 0.000 0.217 54 P C -0.028 177.400 177.300 0.214 0.000 1.150 54 P CA 0.824 64.050 63.100 0.211 0.000 0.832 54 P CB 1.085 32.841 31.700 0.094 0.000 0.787 55 R N -0.875 119.580 120.500 -0.075 0.000 2.803 55 R HA 0.242 4.532 4.340 -0.083 0.000 0.276 55 R C 1.307 176.950 176.300 -1.095 0.000 0.978 55 R CA -0.607 55.149 56.100 -0.573 0.000 0.939 55 R CB 1.274 31.386 30.300 -0.313 0.000 1.179 55 R HN -0.119 nan 8.270 nan 0.000 0.472 56 E N 0.855 119.838 120.200 -2.029 0.000 2.114 56 E HA -0.236 4.064 4.350 -0.083 0.000 0.199 56 E C 0.336 176.382 176.600 -0.922 0.000 1.008 56 E CA 1.503 56.654 56.400 -2.080 0.000 0.810 56 E CB 0.169 28.762 29.700 -1.845 0.000 0.739 56 E HN 0.510 nan 8.360 nan 0.000 0.456 57 H N -0.726 118.137 119.070 -0.346 0.000 2.488 57 H HA 0.310 4.817 4.556 -0.082 0.000 0.294 57 H C -0.608 174.681 175.328 -0.065 0.000 1.088 57 H CA 0.120 56.099 56.048 -0.115 0.000 1.086 57 H CB 0.269 29.973 29.762 -0.096 0.000 1.569 57 H HN 0.168 nan 8.280 nan 0.000 0.548 58 E N 0.591 120.748 120.200 -0.071 0.000 2.265 58 E HA 0.275 4.575 4.350 -0.083 0.000 0.262 58 E C -1.635 174.892 176.600 -0.122 0.000 0.889 58 E CA -0.591 55.792 56.400 -0.028 0.000 0.789 58 E CB 1.045 30.724 29.700 -0.036 0.000 1.221 58 E HN 0.009 nan 8.360 nan 0.000 0.414 59 Y N 1.984 122.258 120.300 -0.044 0.000 2.360 59 Y HA 0.403 4.903 4.550 -0.083 0.000 0.337 59 Y C 0.212 176.015 175.900 -0.162 0.000 1.039 59 Y CA -0.565 57.417 58.100 -0.195 0.000 1.109 59 Y CB 2.367 40.699 38.460 -0.214 0.000 1.201 59 Y HN 0.476 nan 8.280 nan 0.000 0.458 60 T N 0.234 114.702 114.554 -0.144 0.000 3.155 60 T HA 0.325 4.625 4.350 -0.083 0.000 0.384 60 T C -0.270 174.371 174.700 -0.099 0.000 1.351 60 T CA -0.467 61.601 62.100 -0.052 0.000 1.198 60 T CB -0.515 68.344 68.868 -0.015 0.000 1.106 60 T HN 0.407 nan 8.240 nan 0.000 0.564 61 F N 0.799 120.824 119.950 0.125 0.000 2.727 61 F HA 0.307 4.784 4.527 -0.083 0.000 0.302 61 F C 2.122 177.990 175.800 0.112 0.000 1.097 61 F CA -0.770 57.309 58.000 0.131 0.000 1.330 61 F CB 0.126 39.183 39.000 0.095 0.000 1.084 61 F HN 0.593 nan 8.300 nan 0.000 0.578 62 E N 1.113 121.449 120.200 0.227 0.000 2.068 62 E HA -0.332 3.968 4.350 -0.083 0.000 0.207 62 E C 2.406 179.080 176.600 0.122 0.000 1.032 62 E CA 1.860 58.350 56.400 0.149 0.000 0.839 62 E CB -0.123 29.635 29.700 0.096 0.000 0.758 62 E HN 0.318 nan 8.360 nan 0.000 0.457 63 A N 1.019 123.889 122.820 0.084 0.000 1.865 63 A HA -0.145 4.125 4.320 -0.083 0.000 0.217 63 A C 2.460 180.069 177.584 0.042 0.000 1.191 63 A CA 2.375 54.424 52.037 0.019 0.000 0.623 63 A CB -1.068 17.898 19.000 -0.056 0.000 0.826 63 A HN 0.484 nan 8.150 nan 0.000 0.444 64 A N -0.284 122.613 122.820 0.127 0.000 1.933 64 A HA -0.179 4.091 4.320 -0.083 0.000 0.218 64 A C 1.743 179.410 177.584 0.138 0.000 1.175 64 A CA 1.910 54.032 52.037 0.142 0.000 0.628 64 A CB -0.579 18.622 19.000 0.336 0.000 0.814 64 A HN 0.484 nan 8.150 nan 0.000 0.444 65 D N -0.258 120.288 120.400 0.243 0.000 2.144 65 D HA -0.114 4.477 4.640 -0.083 0.000 0.200 65 D C 1.882 178.254 176.300 0.121 0.000 0.978 65 D CA 1.380 55.512 54.000 0.220 0.000 0.833 65 D CB -0.348 40.574 40.800 0.204 0.000 0.961 65 D HN 0.652 nan 8.370 nan 0.000 0.470 66 E N 0.077 120.332 120.200 0.091 0.000 2.106 66 E HA -0.074 4.226 4.350 -0.083 0.000 0.192 66 E C 2.269 178.912 176.600 0.072 0.000 0.984 66 E CA 0.382 56.824 56.400 0.070 0.000 0.806 66 E CB 0.065 29.788 29.700 0.040 0.000 0.750 66 E HN 0.306 nan 8.360 nan 0.000 0.458 67 I N 0.389 120.975 120.570 0.026 0.000 2.252 67 I HA -0.222 3.898 4.170 -0.083 0.000 0.245 67 I C 2.210 178.366 176.117 0.066 0.000 1.102 67 I CA 0.686 61.995 61.300 0.016 0.000 1.385 67 I CB -0.096 37.866 38.000 -0.063 0.000 1.064 67 I HN 0.002 nan 8.210 nan 0.000 0.414 68 V N 0.613 120.521 119.914 -0.009 0.000 2.358 68 V HA -0.263 3.808 4.120 -0.083 0.000 0.246 68 V C 2.019 178.138 176.094 0.042 0.000 1.047 68 V CA 1.882 64.159 62.300 -0.039 0.000 1.035 68 V CB -0.660 31.076 31.823 -0.145 0.000 0.658 68 V HN 0.348 nan 8.190 nan 0.000 0.452 69 D N -0.276 120.172 120.400 0.079 0.000 2.123 69 D HA -0.190 4.400 4.640 -0.083 0.000 0.196 69 D C 1.837 178.188 176.300 0.084 0.000 0.992 69 D CA 1.343 55.389 54.000 0.076 0.000 0.833 69 D CB -0.349 40.502 40.800 0.085 0.000 0.954 69 D HN 0.433 nan 8.370 nan 0.000 0.455 70 F N 1.385 121.328 119.950 -0.011 0.000 2.069 70 F HA -0.228 4.249 4.527 -0.083 0.000 0.298 70 F C 2.118 177.909 175.800 -0.015 0.000 1.113 70 F CA 1.988 59.981 58.000 -0.012 0.000 1.214 70 F CB -0.462 38.530 39.000 -0.014 0.000 0.978 70 F HN -0.040 nan 8.300 nan 0.000 0.474 71 A N 0.113 122.947 122.820 0.023 0.000 1.832 71 A HA -0.120 4.150 4.320 -0.083 0.000 0.214 71 A C 2.296 179.806 177.584 -0.124 0.000 1.200 71 A CA 2.086 54.069 52.037 -0.089 0.000 0.610 71 A CB -1.474 17.556 19.000 0.051 0.000 0.842 71 A HN 0.278 nan 8.150 nan 0.000 0.444 72 V N 0.108 119.988 119.914 -0.057 0.000 2.380 72 V HA -0.297 3.773 4.120 -0.083 0.000 0.251 72 V C 2.921 178.972 176.094 -0.072 0.000 1.063 72 V CA 2.045 64.317 62.300 -0.048 0.000 1.055 72 V CB -1.182 30.635 31.823 -0.011 0.000 0.657 72 V HN 0.628 nan 8.190 nan 0.000 0.455 73 A N -0.484 122.280 122.820 -0.093 0.000 2.168 73 A HA -0.081 4.189 4.320 -0.083 0.000 0.215 73 A C 2.095 179.594 177.584 -0.141 0.000 1.152 73 A CA 0.997 52.975 52.037 -0.098 0.000 0.716 73 A CB -0.303 18.646 19.000 -0.085 0.000 0.794 73 A HN 0.588 nan 8.150 nan 0.000 0.465 74 R N -1.592 118.787 120.500 -0.201 0.000 2.546 74 R HA 0.291 4.581 4.340 -0.083 0.000 0.320 74 R C 1.029 177.238 176.300 -0.152 0.000 1.021 74 R CA 0.387 56.358 56.100 -0.214 0.000 1.088 74 R CB 0.240 30.322 30.300 -0.364 0.000 1.278 74 R HN 0.512 nan 8.270 nan 0.000 0.557 75 G N 1.709 110.440 108.800 -0.114 0.000 2.166 75 G HA2 -0.296 3.615 3.960 -0.083 0.000 0.260 75 G HA3 -0.296 3.615 3.960 -0.083 0.000 0.260 75 G C 0.195 175.043 174.900 -0.087 0.000 0.986 75 G CA 0.114 45.162 45.100 -0.087 0.000 0.683 75 G HN 0.298 nan 8.290 nan 0.000 0.527 76 I N 1.596 122.109 120.570 -0.096 0.000 2.371 76 I HA 0.463 4.583 4.170 -0.083 0.000 0.290 76 I C 1.414 177.507 176.117 -0.039 0.000 1.028 76 I CA -0.144 61.118 61.300 -0.062 0.000 1.345 76 I CB 1.160 39.128 38.000 -0.054 0.000 1.407 76 I HN 0.132 nan 8.210 nan 0.000 0.501 77 G N 5.373 114.140 108.800 -0.054 0.000 2.569 77 G HA2 0.460 4.370 3.960 -0.083 0.000 0.249 77 G HA3 0.460 4.370 3.960 -0.083 0.000 0.249 77 G C -0.600 174.390 174.900 0.150 0.000 1.216 77 G CA -0.230 44.857 45.100 -0.022 0.000 0.845 77 G HN 0.393 nan 8.290 nan 0.000 0.568 78 V N 1.654 121.713 119.914 0.242 0.000 2.577 78 V HA 0.445 4.515 4.120 -0.083 0.000 0.303 78 V C -0.068 175.937 176.094 -0.148 0.000 1.042 78 V CA -0.843 61.480 62.300 0.039 0.000 0.872 78 V CB 1.781 33.539 31.823 -0.108 0.000 0.998 78 V HN 0.775 nan 8.190 nan 0.000 0.423 79 R N 2.496 122.813 120.500 -0.305 0.000 2.346 79 R HA 0.623 4.913 4.340 -0.083 0.000 0.311 79 R C 0.358 176.274 176.300 -0.640 0.000 0.983 79 R CA -0.510 55.237 56.100 -0.588 0.000 0.880 79 R CB 1.884 31.890 30.300 -0.490 0.000 1.100 79 R HN 0.885 nan 8.270 nan 0.000 0.453 80 G N 1.609 109.760 108.800 -1.082 0.000 2.339 80 G HA2 0.114 4.024 3.960 -0.083 0.000 0.287 80 G HA3 0.114 4.024 3.960 -0.083 0.000 0.287 80 G C -0.948 173.590 174.900 -0.604 0.000 1.163 80 G CA -0.155 43.964 45.100 -1.635 0.000 0.872 80 G HN 0.552 nan 8.290 nan 0.000 0.464 81 H N 1.617 120.520 119.070 -0.279 0.000 2.488 81 H HA 0.503 5.007 4.556 -0.086 0.000 0.322 81 H C 0.462 175.898 175.328 0.180 0.000 1.078 81 H CA 0.487 56.524 56.048 -0.018 0.000 1.260 81 H CB 1.094 30.866 29.762 0.015 0.000 1.425 81 H HN 0.750 nan 8.280 nan 0.000 0.471 82 T N 4.543 118.890 114.554 -0.344 0.000 0.646 82 T HA -0.171 4.129 4.350 -0.083 0.000 0.762 82 T C 0.490 175.246 174.700 0.093 0.000 0.991 82 T CA 1.109 63.036 62.100 -0.288 0.000 4.018 82 T CB -0.695 67.775 68.868 -0.664 0.000 2.269 82 T HN 0.714 nan 8.240 nan 0.000 0.391 83 L N 4.480 125.748 121.223 0.076 0.000 2.362 83 L HA 0.344 4.634 4.340 -0.083 0.000 0.204 83 L C 0.817 177.733 176.870 0.077 0.000 1.060 83 L CA 0.232 55.128 54.840 0.093 0.000 0.827 83 L CB 0.481 42.470 42.059 -0.117 0.000 1.027 83 L HN 0.509 nan 8.230 nan 0.000 0.474 84 V N -0.191 119.669 119.914 -0.090 0.000 2.376 84 V HA 0.357 4.427 4.120 -0.083 0.000 0.287 84 V C -1.424 174.663 176.094 -0.011 0.000 1.015 84 V CA -0.489 61.614 62.300 -0.329 0.000 0.834 84 V CB 1.664 33.124 31.823 -0.604 0.000 1.001 84 V HN 0.219 nan 8.190 nan 0.000 0.428 85 W N 5.486 126.758 121.300 -0.047 0.000 3.363 85 W HA 0.446 5.049 4.660 -0.095 0.000 0.306 85 W C 0.902 177.612 176.519 0.317 0.000 1.253 85 W CA -1.003 56.397 57.345 0.091 0.000 1.195 85 W CB 1.228 30.667 29.460 -0.036 0.000 1.366 85 W HN 0.757 nan 8.180 nan 0.000 0.551 86 H N 0.939 120.092 119.070 0.138 0.000 2.546 86 H HA 0.180 4.685 4.556 -0.085 0.000 0.277 86 H C -0.505 174.562 175.328 -0.436 0.000 1.004 86 H CA 0.778 56.785 56.048 -0.069 0.000 1.231 86 H CB 0.052 29.777 29.762 -0.062 0.000 1.382 86 H HN 0.355 nan 8.280 nan 0.000 0.580 87 N N 0.645 118.431 118.700 -1.523 0.000 2.483 87 N HA 0.074 4.764 4.740 -0.083 0.000 0.285 87 N C -0.408 174.607 175.510 -0.823 0.000 1.210 87 N CA -0.715 51.530 53.050 -1.341 0.000 0.931 87 N CB 1.236 38.507 38.487 -2.026 0.000 1.220 87 N HN 0.047 nan 8.380 nan 0.000 0.542 88 Q N -0.784 118.730 119.800 -0.478 0.000 2.437 88 Q HA -0.195 4.095 4.340 -0.083 0.000 0.274 88 Q C -1.007 174.963 176.000 -0.050 0.000 1.165 88 Q CA 0.635 56.351 55.803 -0.145 0.000 0.925 88 Q CB -1.483 27.283 28.738 0.047 0.000 1.327 88 Q HN 0.465 nan 8.270 nan 0.000 0.505 89 T N 1.665 116.119 114.554 -0.166 0.000 2.786 89 T HA 0.418 4.718 4.350 -0.083 0.000 0.283 89 T C -2.129 172.317 174.700 -0.424 0.000 0.992 89 T CA -1.170 60.729 62.100 -0.335 0.000 0.954 89 T CB 1.609 70.276 68.868 -0.335 0.000 0.934 89 T HN 0.037 nan 8.240 nan 0.000 0.440 90 P HA 0.147 nan 4.420 nan 0.000 0.267 90 P C 0.592 177.520 177.300 -0.620 0.000 1.200 90 P CA -0.221 62.607 63.100 -0.453 0.000 0.772 90 P CB 0.742 32.236 31.700 -0.343 0.000 0.855 91 A N 4.225 126.865 122.820 -0.301 0.000 1.969 91 A HA -0.142 4.128 4.320 -0.083 0.000 0.218 91 A C 2.051 179.474 177.584 -0.269 0.000 1.169 91 A CA 1.199 53.117 52.037 -0.199 0.000 0.635 91 A CB -1.588 17.367 19.000 -0.076 0.000 0.810 91 A HN 0.863 nan 8.150 nan 0.000 0.445 92 W N -0.651 120.508 121.300 -0.234 0.000 2.331 92 W HA -0.252 4.360 4.660 -0.080 0.000 0.291 92 W C 1.588 177.899 176.519 -0.346 0.000 1.214 92 W CA 1.584 58.783 57.345 -0.242 0.000 1.228 92 W CB -0.921 28.402 29.460 -0.227 0.000 1.135 92 W HN 0.381 nan 8.180 nan 0.000 0.537 93 M N 1.205 119.883 119.600 -1.536 0.000 2.213 93 M HA -0.079 4.351 4.480 -0.083 0.000 0.263 93 M C 0.959 176.574 176.300 -1.142 0.000 1.062 93 M CA 1.836 56.082 55.300 -1.758 0.000 1.105 93 M CB -0.853 30.268 32.600 -2.466 0.000 1.385 93 M HN -0.046 nan 8.290 nan 0.000 0.417 94 F N 0.032 119.621 119.950 -0.602 0.000 2.664 94 F HA 0.396 4.874 4.527 -0.081 0.000 0.303 94 F C 0.203 175.844 175.800 -0.265 0.000 1.092 94 F CA -0.470 57.253 58.000 -0.460 0.000 1.305 94 F CB -0.258 38.430 39.000 -0.519 0.000 1.054 94 F HN 0.101 nan 8.300 nan 0.000 0.565 95 E N 0.342 120.507 120.200 -0.058 0.000 2.263 95 E HA 0.319 4.619 4.350 -0.083 0.000 0.264 95 E C -0.891 175.716 176.600 0.013 0.000 0.923 95 E CA -0.973 55.421 56.400 -0.010 0.000 0.802 95 E CB 1.582 31.283 29.700 0.002 0.000 1.228 95 E HN 0.009 nan 8.360 nan 0.000 0.417 96 D N -0.175 120.233 120.400 0.013 0.000 2.569 96 D HA 0.316 4.906 4.640 -0.083 0.000 0.266 96 D C 0.629 176.943 176.300 0.023 0.000 1.164 96 D CA -0.632 53.381 54.000 0.022 0.000 1.071 96 D CB 0.389 41.198 40.800 0.015 0.000 1.183 96 D HN 0.376 nan 8.370 nan 0.000 0.613 97 A N -0.281 122.552 122.820 0.023 0.000 2.024 97 A HA -0.120 4.150 4.320 -0.083 0.000 0.220 97 A C 1.831 179.422 177.584 0.012 0.000 1.164 97 A CA 2.209 54.257 52.037 0.019 0.000 0.643 97 A CB -1.019 17.992 19.000 0.019 0.000 0.806 97 A HN 0.621 nan 8.150 nan 0.000 0.451 98 S N -2.140 113.565 115.700 0.008 0.000 2.634 98 S HA 0.403 4.823 4.470 -0.083 0.000 0.221 98 S C 1.337 175.937 174.600 -0.000 0.000 0.952 98 S CA 0.959 59.161 58.200 0.003 0.000 0.930 98 S CB -0.312 62.889 63.200 0.001 0.000 0.780 98 S HN 1.893 nan 8.310 nan 0.000 0.498 99 G N 0.223 109.024 108.800 0.002 0.000 2.179 99 G HA2 -0.178 3.732 3.960 -0.083 0.000 0.260 99 G HA3 -0.178 3.732 3.960 -0.083 0.000 0.260 99 G C 0.575 175.469 174.900 -0.011 0.000 0.977 99 G CA 0.004 45.102 45.100 -0.003 0.000 0.641 99 G HN 1.072 nan 8.290 nan 0.000 0.533 100 G N -0.436 108.359 108.800 -0.010 0.000 2.516 100 G HA2 0.618 4.528 3.960 -0.083 0.000 0.276 100 G HA3 0.618 4.528 3.960 -0.083 0.000 0.276 100 G C 0.637 175.525 174.900 -0.020 0.000 1.390 100 G CA 0.773 45.863 45.100 -0.016 0.000 1.050 100 G HN 1.368 nan 8.290 nan 0.000 0.519 101 T N -2.086 112.452 114.554 -0.026 0.000 2.897 101 T HA 0.581 4.881 4.350 -0.083 0.000 0.294 101 T C 0.445 175.136 174.700 -0.016 0.000 1.004 101 T CA 0.030 62.111 62.100 -0.031 0.000 1.106 101 T CB 1.281 70.121 68.868 -0.047 0.000 0.949 101 T HN 0.961 nan 8.240 nan 0.000 0.520 102 A N 3.108 125.920 122.820 -0.014 0.000 2.386 102 A HA 0.555 4.825 4.320 -0.083 0.000 0.248 102 A C 0.954 178.539 177.584 0.001 0.000 1.082 102 A CA -0.413 51.621 52.037 -0.006 0.000 0.789 102 A CB -0.228 18.756 19.000 -0.027 0.000 1.025 102 A HN 1.307 nan 8.150 nan 0.000 0.490 103 S N 1.074 116.783 115.700 0.015 0.000 2.655 103 S HA 0.307 4.727 4.470 -0.083 0.000 0.265 103 S C 1.213 175.835 174.600 0.037 0.000 1.240 103 S CA 0.056 58.270 58.200 0.023 0.000 0.986 103 S CB 0.821 64.038 63.200 0.028 0.000 0.985 103 S HN 0.837 nan 8.310 nan 0.000 0.562 104 R N 0.448 120.975 120.500 0.045 0.000 2.073 104 R HA -0.134 4.156 4.340 -0.083 0.000 0.234 104 R C 1.670 178.015 176.300 0.076 0.000 1.134 104 R CA 1.956 58.096 56.100 0.067 0.000 0.952 104 R CB -0.588 29.751 30.300 0.066 0.000 0.850 104 R HN 0.775 nan 8.270 nan 0.000 0.433 105 E N 0.418 120.657 120.200 0.064 0.000 2.085 105 E HA -0.193 4.107 4.350 -0.083 0.000 0.194 105 E C 1.978 178.624 176.600 0.078 0.000 0.994 105 E CA 1.858 58.298 56.400 0.068 0.000 0.801 105 E CB -0.205 29.528 29.700 0.056 0.000 0.743 105 E HN 0.426 nan 8.360 nan 0.000 0.453 106 M N -0.697 118.944 119.600 0.069 0.000 2.132 106 M HA -0.088 4.342 4.480 -0.083 0.000 0.263 106 M C 1.981 178.332 176.300 0.086 0.000 1.065 106 M CA 0.998 56.343 55.300 0.075 0.000 1.122 106 M CB -0.160 32.475 32.600 0.057 0.000 1.365 106 M HN 0.116 nan 8.290 nan 0.000 0.411 107 M N 0.348 119.993 119.600 0.074 0.000 2.080 107 M HA -0.165 4.265 4.480 -0.083 0.000 0.260 107 M C 2.216 178.619 176.300 0.171 0.000 1.068 107 M CA 1.840 57.195 55.300 0.092 0.000 1.109 107 M CB -1.264 31.400 32.600 0.105 0.000 1.342 107 M HN 0.328 nan 8.290 nan 0.000 0.405 108 L N -0.105 121.212 121.223 0.156 0.000 2.017 108 L HA -0.223 4.067 4.340 -0.083 0.000 0.208 108 L C 2.744 179.706 176.870 0.153 0.000 1.073 108 L CA 1.703 56.639 54.840 0.159 0.000 0.745 108 L CB -0.952 41.183 42.059 0.126 0.000 0.894 108 L HN 0.406 nan 8.230 nan 0.000 0.432 109 S N -0.138 115.645 115.700 0.137 0.000 2.383 109 S HA -0.187 4.233 4.470 -0.083 0.000 0.227 109 S C 2.082 176.794 174.600 0.186 0.000 1.026 109 S CA 0.811 59.094 58.200 0.140 0.000 0.981 109 S CB -0.386 62.887 63.200 0.121 0.000 0.818 109 S HN 0.348 nan 8.310 nan 0.000 0.472 110 R N 0.197 120.823 120.500 0.209 0.000 2.092 110 R HA 0.148 4.438 4.340 -0.083 0.000 0.231 110 R C 2.336 178.842 176.300 0.344 0.000 1.119 110 R CA 1.167 57.442 56.100 0.291 0.000 0.970 110 R CB -0.533 29.922 30.300 0.257 0.000 0.864 110 R HN 0.396 nan 8.270 nan 0.000 0.440 111 L N 1.291 122.698 121.223 0.306 0.000 2.109 111 L HA -0.087 4.203 4.340 -0.083 0.000 0.207 111 L C 2.095 179.109 176.870 0.240 0.000 1.086 111 L CA 1.770 56.807 54.840 0.329 0.000 0.760 111 L CB -0.316 41.930 42.059 0.311 0.000 0.910 111 L HN -0.128 nan 8.230 nan 0.000 0.437 112 K N -0.191 120.322 120.400 0.187 0.000 2.002 112 K HA -0.178 4.092 4.320 -0.083 0.000 0.209 112 K C 2.072 178.746 176.600 0.122 0.000 1.048 112 K CA 1.968 58.329 56.287 0.123 0.000 0.930 112 K CB -0.367 32.197 32.500 0.106 0.000 0.714 112 K HN 0.519 nan 8.250 nan 0.000 0.438 113 Q N -1.174 118.732 119.800 0.177 0.000 2.084 113 Q HA -0.212 4.078 4.340 -0.083 0.000 0.202 113 Q C 2.140 178.259 176.000 0.198 0.000 0.978 113 Q CA 1.910 57.821 55.803 0.179 0.000 0.844 113 Q CB -0.368 28.520 28.738 0.249 0.000 0.898 113 Q HN 0.549 nan 8.270 nan 0.000 0.426 114 H N 0.617 119.812 119.070 0.208 0.000 2.321 114 H HA -0.124 4.383 4.556 -0.083 0.000 0.300 114 H C 1.793 177.129 175.328 0.014 0.000 1.087 114 H CA 1.675 57.822 56.048 0.166 0.000 1.319 114 H CB 0.052 29.876 29.762 0.105 0.000 1.379 114 H HN 0.103 nan 8.280 nan 0.000 0.501 115 I N 1.036 121.603 120.570 -0.005 0.000 2.142 115 I HA -0.244 3.876 4.170 -0.083 0.000 0.240 115 I C 1.774 177.767 176.117 -0.206 0.000 1.078 115 I CA 1.397 62.601 61.300 -0.159 0.000 1.343 115 I CB -1.100 36.841 38.000 -0.098 0.000 1.046 115 I HN 0.386 nan 8.210 nan 0.000 0.405 116 D N 0.515 120.841 120.400 -0.124 0.000 2.123 116 D HA -0.139 4.451 4.640 -0.083 0.000 0.196 116 D C 2.181 178.355 176.300 -0.210 0.000 0.992 116 D CA 1.683 55.600 54.000 -0.137 0.000 0.833 116 D CB -0.237 40.514 40.800 -0.082 0.000 0.954 116 D HN 0.311 nan 8.370 nan 0.000 0.455 117 T N 0.360 114.762 114.554 -0.253 0.000 2.770 117 T HA -0.050 4.250 4.350 -0.083 0.000 0.263 117 T C 2.303 176.763 174.700 -0.399 0.000 1.039 117 T CA 0.706 62.568 62.100 -0.397 0.000 1.142 117 T CB -0.275 68.197 68.868 -0.661 0.000 0.868 117 T HN -0.034 nan 8.240 nan 0.000 0.435 118 V N 1.184 120.920 119.914 -0.297 0.000 2.283 118 V HA -0.096 3.974 4.120 -0.083 0.000 0.243 118 V C 2.681 178.683 176.094 -0.153 0.000 1.039 118 V CA 1.265 63.482 62.300 -0.138 0.000 1.016 118 V CB -0.667 31.032 31.823 -0.206 0.000 0.650 118 V HN 0.278 nan 8.190 nan 0.000 0.449 119 V N 0.947 120.677 119.914 -0.305 0.000 2.453 119 V HA -0.089 3.981 4.120 -0.083 0.000 0.247 119 V C 2.632 178.669 176.094 -0.095 0.000 1.048 119 V CA 1.983 64.136 62.300 -0.244 0.000 1.049 119 V CB -1.272 30.267 31.823 -0.473 0.000 0.672 119 V HN 0.610 nan 8.190 nan 0.000 0.457 120 G N -0.356 108.332 108.800 -0.186 0.000 2.432 120 G HA2 -0.278 3.632 3.960 -0.083 0.000 0.219 120 G HA3 -0.278 3.632 3.960 -0.083 0.000 0.219 120 G C 1.701 176.459 174.900 -0.237 0.000 1.135 120 G CA 0.817 45.815 45.100 -0.171 0.000 0.767 120 G HN 0.424 nan 8.290 nan 0.000 0.550 121 R N -0.717 119.525 120.500 -0.429 0.000 2.081 121 R HA -0.093 4.197 4.340 -0.083 0.000 0.235 121 R C 1.114 177.065 176.300 -0.583 0.000 1.131 121 R CA 1.196 56.878 56.100 -0.696 0.000 0.960 121 R CB -0.232 29.282 30.300 -1.311 0.000 0.856 121 R HN 0.456 nan 8.270 nan 0.000 0.436 122 Y N 0.626 120.891 120.300 -0.059 0.000 2.625 122 Y HA 0.262 4.762 4.550 -0.083 0.000 0.285 122 Y C -0.022 175.919 175.900 0.068 0.000 1.168 122 Y CA -0.576 57.538 58.100 0.022 0.000 1.250 122 Y CB -0.190 38.329 38.460 0.099 0.000 1.130 122 Y HN -0.111 nan 8.280 nan 0.000 0.526 123 K N 1.882 122.351 120.400 0.115 0.000 2.511 123 K HA -0.178 4.092 4.320 -0.083 0.000 0.277 123 K C 0.158 176.822 176.600 0.108 0.000 1.025 123 K CA 1.196 57.543 56.287 0.099 0.000 1.112 123 K CB 0.024 32.535 32.500 0.019 0.000 0.859 123 K HN 0.468 nan 8.250 nan 0.000 0.485 124 D N 2.303 122.779 120.400 0.126 0.000 2.946 124 D HA -0.204 4.386 4.640 -0.083 0.000 0.202 124 D C 0.364 176.732 176.300 0.113 0.000 1.068 124 D CA 1.542 55.606 54.000 0.106 0.000 1.011 124 D CB -0.463 40.377 40.800 0.068 0.000 1.105 124 D HN 0.758 nan 8.370 nan 0.000 0.425 125 Q N -0.700 119.185 119.800 0.142 0.000 2.378 125 Q HA 0.192 4.482 4.340 -0.083 0.000 0.229 125 Q C 0.265 176.326 176.000 0.101 0.000 0.882 125 Q CA 0.151 56.023 55.803 0.116 0.000 0.936 125 Q CB 1.144 29.961 28.738 0.131 0.000 1.092 125 Q HN 0.183 nan 8.270 nan 0.000 0.535 126 I N 1.225 121.866 120.570 0.120 0.000 2.330 126 I HA 0.029 4.149 4.170 -0.083 0.000 0.289 126 I C 0.380 176.558 176.117 0.101 0.000 1.001 126 I CA -0.903 60.400 61.300 0.005 0.000 1.193 126 I CB 0.844 38.717 38.000 -0.212 0.000 1.345 126 I HN 0.113 nan 8.210 nan 0.000 0.461 127 Y N 4.982 125.275 120.300 -0.012 0.000 2.457 127 Y HA 0.629 5.129 4.550 -0.083 0.000 0.292 127 Y C 0.552 176.519 175.900 0.111 0.000 1.125 127 Y CA 0.075 58.210 58.100 0.059 0.000 1.254 127 Y CB -0.180 38.311 38.460 0.052 0.000 1.012 127 Y HN 0.444 nan 8.280 nan 0.000 0.555 128 A N -0.833 121.674 122.820 -0.522 0.000 2.459 128 A HA 0.513 4.783 4.320 -0.083 0.000 0.296 128 A C -2.018 175.355 177.584 -0.351 0.000 1.039 128 A CA -0.587 51.228 52.037 -0.370 0.000 0.698 128 A CB 0.323 18.887 19.000 -0.726 0.000 1.261 128 A HN 0.376 nan 8.150 nan 0.000 0.405 129 W N 1.244 122.528 121.300 -0.026 0.000 2.632 129 W HA 0.467 5.076 4.660 -0.085 0.000 0.328 129 W C -0.855 175.668 176.519 0.006 0.000 1.044 129 W CA -0.138 57.195 57.345 -0.020 0.000 1.225 129 W CB 2.055 31.526 29.460 0.018 0.000 1.396 129 W HN 0.589 nan 8.180 nan 0.000 0.499 130 D N 3.503 124.068 120.400 0.276 0.000 2.468 130 D HA 0.077 4.667 4.640 -0.083 0.000 0.218 130 D C 1.093 177.451 176.300 0.097 0.000 1.155 130 D CA 0.167 54.250 54.000 0.138 0.000 0.924 130 D CB 1.359 42.200 40.800 0.068 0.000 1.029 130 D HN 0.106 nan 8.370 nan 0.000 0.515 131 V N 1.907 121.795 119.914 -0.043 0.000 2.244 131 V HA -0.126 3.944 4.120 -0.083 0.000 0.244 131 V C 1.095 177.005 176.094 -0.308 0.000 1.042 131 V CA 1.076 63.166 62.300 -0.351 0.000 1.006 131 V CB 0.029 31.207 31.823 -1.075 0.000 0.641 131 V HN 0.277 nan 8.190 nan 0.000 0.446 132 V N 0.663 120.447 119.914 -0.216 0.000 2.604 132 V HA 0.503 4.573 4.120 -0.083 0.000 0.305 132 V C -0.721 175.310 176.094 -0.106 0.000 1.043 132 V CA -0.713 61.574 62.300 -0.020 0.000 0.888 132 V CB 1.691 33.666 31.823 0.253 0.000 0.995 132 V HN 0.466 nan 8.190 nan 0.000 0.429 133 N N 2.247 120.889 118.700 -0.096 0.000 2.354 133 N HA 0.357 5.047 4.740 -0.083 0.000 0.287 133 N C -0.375 175.153 175.510 0.030 0.000 1.016 133 N CA -0.496 52.375 53.050 -0.297 0.000 0.871 133 N CB 1.229 39.279 38.487 -0.728 0.000 1.299 133 N HN 0.768 nan 8.380 nan 0.000 0.482 134 E N 1.254 121.466 120.200 0.020 0.000 2.210 134 E HA -0.256 4.045 4.350 -0.083 0.000 0.201 134 E C -0.219 176.675 176.600 0.489 0.000 1.339 134 E CA 0.583 57.189 56.400 0.344 0.000 0.699 134 E CB -1.481 28.609 29.700 0.649 0.000 1.126 134 E HN 0.583 nan 8.360 nan 0.000 0.355 135 A N 0.332 123.454 122.820 0.504 0.000 2.195 135 A HA 0.223 4.493 4.320 -0.083 0.000 0.210 135 A C 0.880 178.633 177.584 0.282 0.000 1.165 135 A CA 0.165 52.473 52.037 0.453 0.000 0.806 135 A CB 0.392 19.677 19.000 0.474 0.000 0.847 135 A HN 0.334 nan 8.150 nan 0.000 0.482 136 I N 0.525 121.242 120.570 0.245 0.000 2.428 136 I HA 0.212 4.332 4.170 -0.083 0.000 0.296 136 I C 0.174 176.342 176.117 0.086 0.000 0.985 136 I CA -0.604 60.771 61.300 0.126 0.000 1.260 136 I CB 1.263 39.321 38.000 0.097 0.000 1.389 136 I HN 0.076 nan 8.210 nan 0.000 0.484 137 E N 3.936 124.175 120.200 0.064 0.000 2.374 137 E HA 0.048 4.348 4.350 -0.083 0.000 0.260 137 E C -0.135 176.492 176.600 0.046 0.000 1.101 137 E CA 0.114 56.549 56.400 0.058 0.000 0.907 137 E CB 0.923 30.652 29.700 0.047 0.000 1.014 137 E HN 0.473 nan 8.360 nan 0.000 0.427 138 D N 1.062 121.504 120.400 0.070 0.000 2.346 138 D HA -0.032 4.558 4.640 -0.083 0.000 0.206 138 D C 0.278 176.615 176.300 0.061 0.000 1.001 138 D CA 0.319 54.363 54.000 0.074 0.000 0.871 138 D CB 0.385 41.271 40.800 0.144 0.000 0.943 138 D HN 0.185 nan 8.370 nan 0.000 0.518 139 K N 1.454 121.887 120.400 0.055 0.000 2.416 139 K HA 0.029 4.299 4.320 -0.083 0.000 0.283 139 K C 0.994 177.613 176.600 0.031 0.000 1.037 139 K CA 0.098 56.410 56.287 0.041 0.000 0.995 139 K CB 0.873 33.395 32.500 0.036 0.000 0.938 139 K HN -0.176 nan 8.250 nan 0.000 0.475 140 T N 2.397 116.966 114.554 0.025 0.000 2.699 140 T HA -0.199 4.101 4.350 -0.083 0.000 0.268 140 T C 0.930 175.640 174.700 0.017 0.000 1.036 140 T CA 1.917 64.029 62.100 0.019 0.000 1.147 140 T CB -0.185 68.691 68.868 0.013 0.000 0.862 140 T HN 0.789 nan 8.240 nan 0.000 0.446 141 D N 0.114 120.523 120.400 0.016 0.000 2.336 141 D HA 0.158 4.748 4.640 -0.083 0.000 0.228 141 D C 0.062 176.371 176.300 0.015 0.000 1.120 141 D CA -0.089 53.919 54.000 0.013 0.000 0.839 141 D CB -0.002 40.804 40.800 0.010 0.000 0.932 141 D HN 0.299 nan 8.370 nan 0.000 0.509 142 L N 0.977 122.211 121.223 0.019 0.000 2.381 142 L HA 0.217 4.507 4.340 -0.083 0.000 0.274 142 L C 0.853 177.738 176.870 0.025 0.000 0.988 142 L CA -0.752 54.101 54.840 0.021 0.000 0.824 142 L CB 2.464 44.537 42.059 0.024 0.000 1.263 142 L HN -0.266 nan 8.230 nan 0.000 0.410 143 I N 2.193 122.776 120.570 0.023 0.000 2.405 143 I HA 0.086 4.206 4.170 -0.083 0.000 0.236 143 I C 0.736 176.873 176.117 0.033 0.000 1.071 143 I CA 0.883 62.196 61.300 0.022 0.000 1.398 143 I CB -0.202 37.803 38.000 0.010 0.000 1.162 143 I HN 0.450 nan 8.210 nan 0.000 0.432 144 M N 1.646 121.270 119.600 0.040 0.000 2.180 144 M HA 0.216 4.646 4.480 -0.083 0.000 0.358 144 M C 0.441 176.787 176.300 0.077 0.000 1.233 144 M CA -0.054 55.289 55.300 0.072 0.000 1.114 144 M CB 0.293 32.945 32.600 0.088 0.000 1.594 144 M HN 0.130 nan 8.290 nan 0.000 0.467 145 R N 1.879 122.438 120.500 0.098 0.000 2.491 145 R HA 0.008 4.298 4.340 -0.083 0.000 0.283 145 R C -0.316 176.006 176.300 0.036 0.000 1.072 145 R CA -0.172 55.959 56.100 0.051 0.000 1.048 145 R CB 0.448 30.767 30.300 0.033 0.000 0.983 145 R HN 0.567 nan 8.270 nan 0.000 0.450 146 D N 3.571 123.964 120.400 -0.013 0.000 2.348 146 D HA 0.019 4.609 4.640 -0.083 0.000 0.259 146 D C -0.561 175.688 176.300 -0.085 0.000 1.296 146 D CA 0.419 54.399 54.000 -0.033 0.000 0.931 146 D CB 0.525 41.300 40.800 -0.042 0.000 1.067 146 D HN 0.626 nan 8.370 nan 0.000 0.503 147 T N -0.026 114.481 114.554 -0.078 0.000 2.907 147 T HA 0.369 4.669 4.350 -0.083 0.000 0.290 147 T C 1.190 175.736 174.700 -0.256 0.000 1.066 147 T CA -0.817 61.197 62.100 -0.144 0.000 1.012 147 T CB 1.733 70.595 68.868 -0.011 0.000 1.184 147 T HN 0.132 nan 8.240 nan 0.000 0.522 148 K N -0.361 119.738 120.400 -0.502 0.000 2.211 148 K HA -0.008 4.263 4.320 -0.083 0.000 0.203 148 K C 1.573 177.847 176.600 -0.543 0.000 1.050 148 K CA 1.209 57.048 56.287 -0.747 0.000 0.945 148 K CB -0.131 31.387 32.500 -1.635 0.000 0.732 148 K HN 0.652 nan 8.250 nan 0.000 0.451 149 W N 0.914 121.984 121.300 -0.382 0.000 2.381 149 W HA -0.135 4.472 4.660 -0.087 0.000 0.301 149 W C 2.005 178.235 176.519 -0.481 0.000 1.205 149 W CA 0.060 57.159 57.345 -0.409 0.000 1.285 149 W CB -0.315 28.677 29.460 -0.779 0.000 1.133 149 W HN 0.044 nan 8.180 nan 0.000 0.521 150 L N 0.731 121.811 121.223 -0.238 0.000 2.109 150 L HA -0.032 4.258 4.340 -0.083 0.000 0.207 150 L C 2.340 179.231 176.870 0.035 0.000 1.086 150 L CA 1.815 56.667 54.840 0.020 0.000 0.760 150 L CB -0.612 41.520 42.059 0.123 0.000 0.910 150 L HN -0.118 nan 8.230 nan 0.000 0.437 151 R N -0.907 119.562 120.500 -0.052 0.000 2.062 151 R HA 0.016 4.306 4.340 -0.083 0.000 0.226 151 R C 2.122 178.400 176.300 -0.037 0.000 1.125 151 R CA 1.572 57.640 56.100 -0.053 0.000 0.966 151 R CB -0.324 29.910 30.300 -0.110 0.000 0.861 151 R HN 0.372 nan 8.270 nan 0.000 0.433 152 L N 0.062 121.247 121.223 -0.062 0.000 2.249 152 L HA 0.034 4.324 4.340 -0.083 0.000 0.207 152 L C 2.308 179.204 176.870 0.044 0.000 1.090 152 L CA 0.463 55.288 54.840 -0.024 0.000 0.802 152 L CB -0.133 41.895 42.059 -0.052 0.000 0.947 152 L HN 0.159 nan 8.230 nan 0.000 0.453 153 L N -0.828 120.453 121.223 0.097 0.000 2.185 153 L HA 0.342 4.632 4.340 -0.083 0.000 0.198 153 L C 0.824 177.796 176.870 0.170 0.000 1.079 153 L CA 0.890 55.837 54.840 0.177 0.000 0.780 153 L CB 0.463 42.714 42.059 0.320 0.000 0.955 153 L HN 0.310 nan 8.230 nan 0.000 0.462 154 G N -1.053 107.866 108.800 0.199 0.000 2.351 154 G HA2 -0.105 3.805 3.960 -0.083 0.000 0.353 154 G HA3 -0.105 3.805 3.960 -0.083 0.000 0.353 154 G C -0.061 175.003 174.900 0.273 0.000 1.358 154 G CA -0.014 45.197 45.100 0.184 0.000 0.995 154 G HN 0.358 nan 8.290 nan 0.000 0.611 155 E N -0.767 119.545 120.200 0.187 0.000 2.333 155 E HA -0.116 4.184 4.350 -0.083 0.000 0.198 155 E C 1.052 177.715 176.600 0.104 0.000 1.007 155 E CA 1.570 58.068 56.400 0.164 0.000 0.845 155 E CB -0.098 29.652 29.700 0.083 0.000 0.766 155 E HN 0.492 nan 8.360 nan 0.000 0.507 156 D N 0.720 121.190 120.400 0.117 0.000 2.358 156 D HA -0.113 4.477 4.640 -0.083 0.000 0.224 156 D C 1.422 177.777 176.300 0.092 0.000 1.123 156 D CA -0.369 53.664 54.000 0.056 0.000 0.833 156 D CB -0.587 40.248 40.800 0.058 0.000 0.946 156 D HN 0.513 nan 8.370 nan 0.000 0.505 157 Y N 0.186 120.545 120.300 0.098 0.000 2.256 157 Y HA -0.070 4.428 4.550 -0.086 0.000 0.288 157 Y C 1.545 177.489 175.900 0.073 0.000 1.155 157 Y CA 0.643 58.810 58.100 0.111 0.000 1.203 157 Y CB -0.642 37.928 38.460 0.183 0.000 0.980 157 Y HN -0.074 nan 8.280 nan 0.000 0.530 158 L N 0.030 120.962 121.223 -0.485 0.000 2.044 158 L HA -0.126 4.165 4.340 -0.083 0.000 0.205 158 L C 2.577 179.507 176.870 0.100 0.000 1.075 158 L CA 1.115 55.820 54.840 -0.225 0.000 0.747 158 L CB -0.830 41.046 42.059 -0.306 0.000 0.903 158 L HN 0.166 nan 8.230 nan 0.000 0.435 159 V N -0.760 119.156 119.914 0.003 0.000 2.343 159 V HA -0.285 3.785 4.120 -0.083 0.000 0.247 159 V C 2.602 178.752 176.094 0.094 0.000 1.051 159 V CA 1.454 63.777 62.300 0.039 0.000 1.036 159 V CB -0.599 31.214 31.823 -0.017 0.000 0.654 159 V HN 0.482 nan 8.190 nan 0.000 0.451 160 Q N -0.051 119.799 119.800 0.084 0.000 2.020 160 Q HA -0.169 4.121 4.340 -0.083 0.000 0.202 160 Q C 2.516 178.561 176.000 0.076 0.000 0.982 160 Q CA 2.032 57.891 55.803 0.094 0.000 0.838 160 Q CB -0.726 28.087 28.738 0.125 0.000 0.899 160 Q HN 0.640 nan 8.270 nan 0.000 0.423 161 A N 0.472 123.319 122.820 0.045 0.000 1.865 161 A HA -0.189 4.081 4.320 -0.083 0.000 0.217 161 A C 1.999 179.512 177.584 -0.119 0.000 1.191 161 A CA 1.513 53.503 52.037 -0.078 0.000 0.623 161 A CB -1.037 17.850 19.000 -0.189 0.000 0.826 161 A HN 0.286 nan 8.150 nan 0.000 0.444 162 F N 0.735 120.662 119.950 -0.038 0.000 2.126 162 F HA -0.208 4.268 4.527 -0.086 0.000 0.299 162 F C 2.423 178.226 175.800 0.005 0.000 1.096 162 F CA 1.714 59.690 58.000 -0.040 0.000 1.255 162 F CB -0.408 38.533 39.000 -0.100 0.000 0.997 162 F HN 0.227 nan 8.300 nan 0.000 0.479 163 N N 0.059 118.869 118.700 0.183 0.000 2.084 163 N HA -0.170 4.520 4.740 -0.083 0.000 0.190 163 N C 1.907 177.486 175.510 0.114 0.000 1.030 163 N CA 1.575 54.716 53.050 0.153 0.000 0.849 163 N CB -0.513 38.038 38.487 0.107 0.000 1.012 163 N HN 0.308 nan 8.380 nan 0.000 0.423 164 M N 0.473 120.110 119.600 0.060 0.000 2.117 164 M HA -0.053 4.377 4.480 -0.083 0.000 0.262 164 M C 2.277 178.570 176.300 -0.011 0.000 1.065 164 M CA 1.415 56.727 55.300 0.021 0.000 1.114 164 M CB -0.280 32.326 32.600 0.011 0.000 1.361 164 M HN 0.118 nan 8.290 nan 0.000 0.408 165 A N -0.703 122.093 122.820 -0.039 0.000 1.902 165 A HA -0.224 4.046 4.320 -0.083 0.000 0.217 165 A C 1.981 179.595 177.584 0.049 0.000 1.181 165 A CA 1.699 53.681 52.037 -0.092 0.000 0.623 165 A CB -1.327 17.562 19.000 -0.185 0.000 0.818 165 A HN 0.611 nan 8.150 nan 0.000 0.443 166 H N -0.768 118.319 119.070 0.028 0.000 2.421 166 H HA -0.097 4.409 4.556 -0.083 0.000 0.298 166 H C 1.960 177.318 175.328 0.050 0.000 1.087 166 H CA 1.533 57.633 56.048 0.087 0.000 1.330 166 H CB 0.157 29.992 29.762 0.123 0.000 1.388 166 H HN 0.634 nan 8.280 nan 0.000 0.526 167 E N -0.139 120.045 120.200 -0.026 0.000 2.158 167 E HA -0.056 4.244 4.350 -0.083 0.000 0.191 167 E C 2.318 178.873 176.600 -0.076 0.000 0.982 167 E CA 0.502 56.843 56.400 -0.098 0.000 0.823 167 E CB 0.090 29.762 29.700 -0.048 0.000 0.766 167 E HN 0.497 nan 8.360 nan 0.000 0.468 168 A N 0.987 123.772 122.820 -0.058 0.000 1.969 168 A HA -0.124 4.146 4.320 -0.083 0.000 0.218 168 A C 0.809 178.365 177.584 -0.045 0.000 1.169 168 A CA 1.215 53.209 52.037 -0.072 0.000 0.635 168 A CB 0.267 19.197 19.000 -0.116 0.000 0.810 168 A HN 0.157 nan 8.150 nan 0.000 0.445 169 D N -2.402 117.993 120.400 -0.009 0.000 2.474 169 D HA 0.165 4.755 4.640 -0.083 0.000 0.234 169 D C -2.560 173.796 176.300 0.094 0.000 1.323 169 D CA -1.098 52.929 54.000 0.046 0.000 0.915 169 D CB 1.065 41.929 40.800 0.106 0.000 1.487 169 D HN -0.006 nan 8.370 nan 0.000 0.524 170 P HA 0.008 nan 4.420 nan 0.000 0.239 170 P C 0.432 177.828 177.300 0.160 0.000 1.184 170 P CA 0.313 63.435 63.100 0.036 0.000 0.760 170 P CB 0.500 32.087 31.700 -0.187 0.000 0.884 171 N N -0.296 118.479 118.700 0.126 0.000 2.322 171 N HA 0.090 4.780 4.740 -0.083 0.000 0.181 171 N C 0.779 176.366 175.510 0.128 0.000 1.088 171 N CA 0.058 53.171 53.050 0.105 0.000 0.885 171 N CB 0.220 38.759 38.487 0.085 0.000 1.013 171 N HN 0.091 nan 8.380 nan 0.000 0.472 172 A N 1.047 123.983 122.820 0.194 0.000 2.388 172 A HA 0.433 4.703 4.320 -0.083 0.000 0.257 172 A C 0.159 177.888 177.584 0.242 0.000 1.095 172 A CA -0.358 51.828 52.037 0.248 0.000 0.791 172 A CB 0.193 19.416 19.000 0.372 0.000 1.029 172 A HN 0.197 nan 8.150 nan 0.000 0.489 173 L N 2.686 124.063 121.223 0.257 0.000 2.361 173 L HA 0.209 4.499 4.340 -0.083 0.000 0.278 173 L C -0.439 176.762 176.870 0.551 0.000 1.113 173 L CA 0.048 55.083 54.840 0.324 0.000 0.849 173 L CB 0.314 42.628 42.059 0.425 0.000 1.155 173 L HN 0.537 nan 8.230 nan 0.000 0.452 174 L N 4.377 126.002 121.223 0.669 0.000 2.257 174 L HA 0.424 4.714 4.340 -0.083 0.000 0.290 174 L C -0.460 176.671 176.870 0.434 0.000 1.044 174 L CA -0.218 54.936 54.840 0.523 0.000 0.810 174 L CB 0.384 42.714 42.059 0.452 0.000 1.193 174 L HN 0.360 nan 8.230 nan 0.000 0.425 175 F N 2.086 122.175 119.950 0.232 0.000 2.440 175 F HA 0.381 4.857 4.527 -0.085 0.000 0.328 175 F C -0.110 175.849 175.800 0.265 0.000 1.070 175 F CA -0.682 57.413 58.000 0.158 0.000 1.011 175 F CB 1.279 40.262 39.000 -0.028 0.000 1.226 175 F HN 0.242 nan 8.300 nan 0.000 0.491 176 Y N 2.492 122.964 120.300 0.287 0.000 2.334 176 Y HA 0.440 4.938 4.550 -0.088 0.000 0.336 176 Y C -0.870 175.081 175.900 0.085 0.000 0.960 176 Y CA -1.068 57.165 58.100 0.222 0.000 1.164 176 Y CB 0.690 39.204 38.460 0.091 0.000 1.155 176 Y HN 0.614 nan 8.280 nan 0.000 0.478 177 N N 4.171 122.419 118.700 -0.754 0.000 2.405 177 N HA 0.444 5.134 4.740 -0.083 0.000 0.299 177 N C -1.817 173.296 175.510 -0.662 0.000 1.075 177 N CA -0.190 52.533 53.050 -0.545 0.000 0.884 177 N CB 1.178 39.470 38.487 -0.325 0.000 1.194 177 N HN 0.782 nan 8.380 nan 0.000 0.491 178 D N -0.047 120.139 120.400 -0.356 0.000 2.671 178 D HA 0.221 4.811 4.640 -0.083 0.000 0.273 178 D C -1.365 174.928 176.300 -0.013 0.000 1.264 178 D CA -0.295 53.605 54.000 -0.167 0.000 0.788 178 D CB 0.840 41.575 40.800 -0.109 0.000 1.324 178 D HN 0.410 nan 8.370 nan 0.000 0.424 179 Y N -0.393 119.936 120.300 0.047 0.000 2.631 179 Y HA 0.510 4.985 4.550 -0.126 0.000 0.328 179 Y C 0.757 176.777 175.900 0.200 0.000 1.118 179 Y CA -0.940 57.236 58.100 0.127 0.000 1.206 179 Y CB 0.325 38.895 38.460 0.184 0.000 1.337 179 Y HN 0.579 nan 8.280 nan 0.000 0.515 180 N N 0.534 119.432 118.700 0.331 0.000 2.708 180 N HA -0.244 4.446 4.740 -0.083 0.000 0.249 180 N C 0.721 176.332 175.510 0.168 0.000 1.097 180 N CA 0.646 53.842 53.050 0.243 0.000 0.710 180 N CB -0.152 38.417 38.487 0.137 0.000 1.032 180 N HN 0.857 nan 8.380 nan 0.000 0.551 181 E N -0.247 120.100 120.200 0.245 0.000 2.418 181 E HA -0.137 4.163 4.350 -0.083 0.000 0.197 181 E C 1.496 178.282 176.600 0.310 0.000 1.026 181 E CA 1.780 58.364 56.400 0.307 0.000 0.862 181 E CB -0.215 29.684 29.700 0.332 0.000 0.799 181 E HN 0.606 nan 8.360 nan 0.000 0.518 182 T N -1.558 113.126 114.554 0.217 0.000 3.051 182 T HA -0.047 4.253 4.350 -0.083 0.000 0.255 182 T C 0.620 175.325 174.700 0.008 0.000 1.085 182 T CA 0.275 62.414 62.100 0.065 0.000 1.109 182 T CB -0.394 68.454 68.868 -0.035 0.000 0.921 182 T HN 0.097 nan 8.240 nan 0.000 0.488 183 D N 3.337 123.767 120.400 0.048 0.000 2.451 183 D HA 0.106 4.696 4.640 -0.083 0.000 0.254 183 D C -1.414 174.888 176.300 0.003 0.000 1.204 183 D CA -1.387 52.628 54.000 0.024 0.000 0.896 183 D CB 0.980 41.811 40.800 0.051 0.000 1.136 183 D HN 0.023 nan 8.370 nan 0.000 0.499 184 P HA -0.276 nan 4.420 nan 0.000 0.217 184 P C 1.371 178.657 177.300 -0.022 0.000 1.158 184 P CA 0.858 63.932 63.100 -0.043 0.000 0.887 184 P CB 0.151 31.824 31.700 -0.045 0.000 0.792 185 V N -0.231 119.681 119.914 -0.004 0.000 2.261 185 V HA -0.245 3.825 4.120 -0.083 0.000 0.246 185 V C 2.463 178.573 176.094 0.027 0.000 1.047 185 V CA 1.919 64.224 62.300 0.008 0.000 1.015 185 V CB -0.970 30.860 31.823 0.011 0.000 0.642 185 V HN 0.128 nan 8.190 nan 0.000 0.446 186 K N -0.138 120.285 120.400 0.038 0.000 2.148 186 K HA -0.174 4.096 4.320 -0.083 0.000 0.204 186 K C 2.402 179.067 176.600 0.108 0.000 1.050 186 K CA 1.112 57.434 56.287 0.059 0.000 0.942 186 K CB -0.117 32.410 32.500 0.044 0.000 0.724 186 K HN 0.293 nan 8.250 nan 0.000 0.446 187 R N 0.827 121.386 120.500 0.099 0.000 2.080 187 R HA -0.161 4.129 4.340 -0.083 0.000 0.236 187 R C 1.617 178.005 176.300 0.145 0.000 1.137 187 R CA 1.790 57.965 56.100 0.125 0.000 0.943 187 R CB -0.060 30.198 30.300 -0.071 0.000 0.846 187 R HN 0.157 nan 8.270 nan 0.000 0.431 188 E N 0.722 120.960 120.200 0.063 0.000 2.204 188 E HA -0.164 4.136 4.350 -0.083 0.000 0.195 188 E C 1.863 178.555 176.600 0.153 0.000 0.990 188 E CA 1.183 57.638 56.400 0.092 0.000 0.821 188 E CB -0.010 29.704 29.700 0.023 0.000 0.750 188 E HN 0.456 nan 8.360 nan 0.000 0.477 189 K N 0.268 120.734 120.400 0.110 0.000 2.062 189 K HA 0.016 4.287 4.320 -0.083 0.000 0.205 189 K C 2.311 178.953 176.600 0.069 0.000 1.051 189 K CA 0.752 57.083 56.287 0.074 0.000 0.941 189 K CB -0.069 32.461 32.500 0.050 0.000 0.719 189 K HN 0.079 nan 8.250 nan 0.000 0.440 190 I N 0.213 120.868 120.570 0.141 0.000 2.315 190 I HA -0.280 3.840 4.170 -0.083 0.000 0.248 190 I C 2.360 178.552 176.117 0.126 0.000 1.117 190 I CA 1.078 62.450 61.300 0.119 0.000 1.404 190 I CB -0.212 37.930 38.000 0.236 0.000 1.071 190 I HN 0.133 nan 8.210 nan 0.000 0.419 191 Y N 2.277 122.679 120.300 0.171 0.000 2.145 191 Y HA -0.260 4.238 4.550 -0.086 0.000 0.286 191 Y C 2.362 178.260 175.900 -0.002 0.000 1.145 191 Y CA 1.730 59.907 58.100 0.129 0.000 1.148 191 Y CB -0.337 38.181 38.460 0.097 0.000 0.981 191 Y HN 0.178 nan 8.280 nan 0.000 0.507 192 N N 0.379 119.075 118.700 -0.006 0.000 2.309 192 N HA -0.137 4.553 4.740 -0.083 0.000 0.182 192 N C 1.779 177.165 175.510 -0.207 0.000 1.018 192 N CA 1.182 54.154 53.050 -0.129 0.000 0.876 192 N CB -0.411 38.077 38.487 0.002 0.000 0.972 192 N HN 0.399 nan 8.380 nan 0.000 0.434 193 L N 1.059 122.156 121.223 -0.210 0.000 1.988 193 L HA -0.046 4.244 4.340 -0.083 0.000 0.207 193 L C 2.089 178.737 176.870 -0.370 0.000 1.071 193 L CA 1.337 55.999 54.840 -0.297 0.000 0.744 193 L CB -0.794 41.030 42.059 -0.392 0.000 0.893 193 L HN -0.154 nan 8.230 nan 0.000 0.433 194 V N 0.122 119.798 119.914 -0.397 0.000 2.332 194 V HA -0.295 3.775 4.120 -0.083 0.000 0.248 194 V C 2.779 178.641 176.094 -0.387 0.000 1.055 194 V CA 1.987 64.043 62.300 -0.405 0.000 1.038 194 V CB -0.909 30.719 31.823 -0.326 0.000 0.651 194 V HN 0.516 nan 8.190 nan 0.000 0.450 195 R N 1.785 122.027 120.500 -0.430 0.000 2.080 195 R HA -0.188 4.102 4.340 -0.083 0.000 0.236 195 R C 2.573 178.695 176.300 -0.296 0.000 1.137 195 R CA 2.319 58.167 56.100 -0.421 0.000 0.943 195 R CB -0.930 29.024 30.300 -0.577 0.000 0.846 195 R HN 0.684 nan 8.270 nan 0.000 0.431 196 S N -0.128 115.411 115.700 -0.268 0.000 2.399 196 S HA -0.116 4.304 4.470 -0.083 0.000 0.231 196 S C 2.122 176.589 174.600 -0.221 0.000 1.022 196 S CA 1.274 59.349 58.200 -0.207 0.000 0.983 196 S CB -0.541 62.552 63.200 -0.178 0.000 0.803 196 S HN 0.353 nan 8.310 nan 0.000 0.480 197 L N 0.623 121.675 121.223 -0.285 0.000 2.027 197 L HA -0.012 4.278 4.340 -0.083 0.000 0.206 197 L C 2.684 179.376 176.870 -0.296 0.000 1.074 197 L CA 1.210 55.858 54.840 -0.320 0.000 0.745 197 L CB -0.606 41.174 42.059 -0.464 0.000 0.898 197 L HN 0.300 nan 8.230 nan 0.000 0.433 198 L N -0.468 120.574 121.223 -0.302 0.000 2.042 198 L HA -0.261 4.030 4.340 -0.083 0.000 0.210 198 L C 2.226 178.986 176.870 -0.184 0.000 1.076 198 L CA 1.185 55.874 54.840 -0.252 0.000 0.749 198 L CB -0.677 41.240 42.059 -0.237 0.000 0.893 198 L HN 0.306 nan 8.230 nan 0.000 0.432 199 D N -0.312 119.987 120.400 -0.169 0.000 2.218 199 D HA -0.199 4.391 4.640 -0.083 0.000 0.204 199 D C 2.090 178.325 176.300 -0.108 0.000 0.976 199 D CA 1.123 55.048 54.000 -0.124 0.000 0.853 199 D CB -0.099 40.631 40.800 -0.116 0.000 0.939 199 D HN 0.486 nan 8.370 nan 0.000 0.481 200 Q N -0.765 118.960 119.800 -0.125 0.000 2.451 200 Q HA 0.197 4.487 4.340 -0.083 0.000 0.206 200 Q C 1.125 177.070 176.000 -0.090 0.000 0.947 200 Q CA 0.511 56.254 55.803 -0.099 0.000 0.937 200 Q CB 0.681 29.355 28.738 -0.106 0.000 1.025 200 Q HN 0.310 nan 8.270 nan 0.000 0.511 201 G N 0.362 109.096 108.800 -0.110 0.000 2.157 201 G HA2 -0.285 3.625 3.960 -0.083 0.000 0.239 201 G HA3 -0.285 3.625 3.960 -0.083 0.000 0.239 201 G C 0.196 175.026 174.900 -0.117 0.000 0.982 201 G CA -0.092 44.952 45.100 -0.094 0.000 0.650 201 G HN 0.506 nan 8.290 nan 0.000 0.527 202 A N 1.016 123.734 122.820 -0.171 0.000 2.462 202 A HA 0.594 4.864 4.320 -0.083 0.000 0.243 202 A C -0.818 176.578 177.584 -0.313 0.000 1.076 202 A CA -0.318 51.595 52.037 -0.206 0.000 0.773 202 A CB 0.298 19.126 19.000 -0.287 0.000 1.010 202 A HN 0.289 nan 8.150 nan 0.000 0.493 203 P HA 0.106 nan 4.420 nan 0.000 0.226 203 P C -0.491 176.343 177.300 -0.778 0.000 1.783 203 P CA 0.275 63.058 63.100 -0.529 0.000 0.980 203 P CB -0.098 31.278 31.700 -0.541 0.000 1.967 204 V N 3.191 122.600 119.914 -0.841 0.000 2.347 204 V HA 0.241 4.311 4.120 -0.083 0.000 0.280 204 V C 0.447 176.100 176.094 -0.735 0.000 1.021 204 V CA -0.263 61.533 62.300 -0.841 0.000 0.847 204 V CB 0.512 31.742 31.823 -0.987 0.000 0.990 204 V HN 0.327 nan 8.190 nan 0.000 0.444 205 H N 4.354 123.242 119.070 -0.303 0.000 2.705 205 H HA 0.633 5.139 4.556 -0.083 0.000 0.269 205 H C 0.730 175.685 175.328 -0.621 0.000 0.998 205 H CA 0.391 56.228 56.048 -0.352 0.000 1.193 205 H CB 0.986 30.611 29.762 -0.228 0.000 1.485 205 H HN 0.791 nan 8.280 nan 0.000 0.521 206 G N 0.106 108.391 108.800 -0.858 0.000 2.673 206 G HA2 0.507 4.417 3.960 -0.083 0.000 0.292 206 G HA3 0.507 4.417 3.960 -0.083 0.000 0.292 206 G C -1.599 172.829 174.900 -0.785 0.000 1.450 206 G CA -0.763 43.538 45.100 -1.331 0.000 0.837 206 G HN 0.075 nan 8.290 nan 0.000 0.505 207 I N 0.732 121.100 120.570 -0.337 0.000 2.404 207 I HA 0.540 4.660 4.170 -0.083 0.000 0.293 207 I C 0.634 176.824 176.117 0.121 0.000 0.992 207 I CA -0.863 60.384 61.300 -0.087 0.000 1.149 207 I CB 2.294 40.146 38.000 -0.247 0.000 1.315 207 I HN 0.589 nan 8.210 nan 0.000 0.446 208 G N 6.804 115.659 108.800 0.091 0.000 2.347 208 G HA2 0.575 4.486 3.960 -0.083 0.000 0.314 208 G HA3 0.575 4.486 3.960 -0.083 0.000 0.314 208 G C -0.443 174.374 174.900 -0.139 0.000 1.126 208 G CA -0.605 44.496 45.100 0.003 0.000 0.929 208 G HN 0.489 nan 8.290 nan 0.000 0.441 209 M N 2.959 122.483 119.600 -0.127 0.000 2.151 209 M HA 0.163 4.593 4.480 -0.083 0.000 0.349 209 M C 1.421 177.573 176.300 -0.247 0.000 1.284 209 M CA -0.235 55.005 55.300 -0.100 0.000 1.173 209 M CB 1.641 34.256 32.600 0.025 0.000 1.469 209 M HN 0.628 nan 8.290 nan 0.000 0.439 210 Q N 2.264 121.904 119.800 -0.266 0.000 2.112 210 Q HA -0.141 4.149 4.340 -0.083 0.000 0.206 210 Q C 1.358 176.915 176.000 -0.739 0.000 0.987 210 Q CA 1.635 57.144 55.803 -0.489 0.000 0.858 210 Q CB -0.062 28.485 28.738 -0.319 0.000 0.905 210 Q HN 1.163 nan 8.270 nan 0.000 0.420 211 G N 0.682 109.046 108.800 -0.726 0.000 2.198 211 G HA2 -0.228 3.682 3.960 -0.083 0.000 0.257 211 G HA3 -0.228 3.682 3.960 -0.083 0.000 0.257 211 G C -0.461 173.680 174.900 -1.266 0.000 1.042 211 G CA 0.098 44.236 45.100 -1.604 0.000 0.791 211 G HN 0.416 nan 8.290 nan 0.000 0.502 212 H N -0.284 118.532 119.070 -0.424 0.000 3.092 212 H HA 0.290 4.795 4.556 -0.085 0.000 0.263 212 H C 0.422 175.889 175.328 0.232 0.000 1.611 212 H CA -0.012 56.032 56.048 -0.008 0.000 1.457 212 H CB -0.030 29.833 29.762 0.169 0.000 1.731 212 H HN 0.477 nan 8.280 nan 0.000 0.532 213 W N 1.489 122.921 121.300 0.221 0.000 3.139 213 W HA 0.210 4.812 4.660 -0.097 0.000 0.399 213 W C 0.552 177.137 176.519 0.111 0.000 1.484 213 W CA -0.687 56.746 57.345 0.148 0.000 1.287 213 W CB 0.056 29.562 29.460 0.078 0.000 1.948 213 W HN 0.426 nan 8.180 nan 0.000 0.668 214 N N -1.667 117.223 118.700 0.318 0.000 2.934 214 N HA 0.269 4.959 4.740 -0.083 0.000 0.253 214 N C 0.053 175.573 175.510 0.017 0.000 1.466 214 N CA -0.698 52.439 53.050 0.145 0.000 0.858 214 N CB 0.613 39.198 38.487 0.164 0.000 1.459 214 N HN 0.350 nan 8.380 nan 0.000 0.532 215 I N -3.447 117.046 120.570 -0.129 0.000 3.241 215 I HA 0.024 4.144 4.170 -0.083 0.000 0.280 215 I C 0.053 175.940 176.117 -0.383 0.000 1.320 215 I CA 0.986 62.119 61.300 -0.279 0.000 1.413 215 I CB -0.420 37.353 38.000 -0.378 0.000 1.060 215 I HN 0.423 nan 8.210 nan 0.000 0.500 216 H N 1.054 120.136 119.070 0.020 0.000 2.827 216 H HA 0.546 5.050 4.556 -0.086 0.000 0.269 216 H C 0.838 176.160 175.328 -0.010 0.000 1.031 216 H CA 0.606 56.661 56.048 0.010 0.000 1.202 216 H CB 1.203 30.982 29.762 0.029 0.000 1.511 216 H HN 0.511 nan 8.280 nan 0.000 0.517 217 G N 1.219 110.057 108.800 0.064 0.000 2.338 217 G HA2 0.203 4.113 3.960 -0.083 0.000 0.295 217 G HA3 0.203 4.113 3.960 -0.083 0.000 0.295 217 G C -3.159 171.677 174.900 -0.106 0.000 1.461 217 G CA -1.019 44.063 45.100 -0.030 0.000 0.817 217 G HN -0.235 nan 8.290 nan 0.000 0.556 218 P HA 0.304 nan 4.420 nan 0.000 0.274 218 P C 0.671 177.794 177.300 -0.294 0.000 1.246 218 P CA 0.012 62.925 63.100 -0.312 0.000 0.795 218 P CB 1.225 32.664 31.700 -0.435 0.000 1.006 219 S N 1.265 116.849 115.700 -0.192 0.000 2.608 219 S HA 0.119 4.539 4.470 -0.083 0.000 0.261 219 S C 1.702 176.192 174.600 -0.183 0.000 1.314 219 S CA -0.586 57.524 58.200 -0.149 0.000 0.992 219 S CB -0.066 63.078 63.200 -0.093 0.000 0.935 219 S HN 0.294 nan 8.310 nan 0.000 0.564 220 M N 0.936 120.459 119.600 -0.128 0.000 2.117 220 M HA -0.098 4.332 4.480 -0.083 0.000 0.262 220 M C 1.348 177.593 176.300 -0.093 0.000 1.065 220 M CA 1.520 56.754 55.300 -0.110 0.000 1.114 220 M CB -1.654 30.913 32.600 -0.054 0.000 1.361 220 M HN 0.689 nan 8.290 nan 0.000 0.408 221 D N -0.130 120.224 120.400 -0.077 0.000 2.144 221 D HA -0.154 4.436 4.640 -0.083 0.000 0.200 221 D C 1.915 178.156 176.300 -0.098 0.000 0.978 221 D CA 1.033 54.993 54.000 -0.066 0.000 0.833 221 D CB -0.235 40.534 40.800 -0.051 0.000 0.961 221 D HN 0.504 nan 8.370 nan 0.000 0.470 222 E N 0.242 120.368 120.200 -0.124 0.000 2.072 222 E HA -0.099 4.201 4.350 -0.083 0.000 0.191 222 E C 2.205 178.701 176.600 -0.173 0.000 0.985 222 E CA 0.495 56.809 56.400 -0.143 0.000 0.801 222 E CB 0.027 29.637 29.700 -0.150 0.000 0.750 222 E HN 0.220 nan 8.360 nan 0.000 0.452 223 I N 0.443 120.883 120.570 -0.216 0.000 2.252 223 I HA -0.229 3.891 4.170 -0.083 0.000 0.245 223 I C 2.790 178.817 176.117 -0.150 0.000 1.102 223 I CA 0.845 62.022 61.300 -0.206 0.000 1.385 223 I CB -0.324 37.501 38.000 -0.292 0.000 1.064 223 I HN 0.091 nan 8.210 nan 0.000 0.414 224 R N 1.153 121.567 120.500 -0.144 0.000 2.083 224 R HA -0.235 4.056 4.340 -0.083 0.000 0.237 224 R C 2.309 178.475 176.300 -0.224 0.000 1.137 224 R CA 1.877 57.870 56.100 -0.177 0.000 0.951 224 R CB -0.169 30.107 30.300 -0.040 0.000 0.851 224 R HN 0.428 nan 8.270 nan 0.000 0.434 225 Q N -0.501 119.197 119.800 -0.171 0.000 2.124 225 Q HA -0.113 4.177 4.340 -0.083 0.000 0.202 225 Q C 2.137 177.977 176.000 -0.267 0.000 0.977 225 Q CA 1.501 57.192 55.803 -0.188 0.000 0.850 225 Q CB -0.088 28.554 28.738 -0.159 0.000 0.901 225 Q HN 0.448 nan 8.270 nan 0.000 0.429 226 A N 1.184 123.839 122.820 -0.274 0.000 1.877 226 A HA -0.179 4.091 4.320 -0.083 0.000 0.216 226 A C 2.024 179.387 177.584 -0.367 0.000 1.186 226 A CA 1.081 52.870 52.037 -0.414 0.000 0.620 226 A CB -0.507 18.375 19.000 -0.196 0.000 0.822 226 A HN 0.224 nan 8.150 nan 0.000 0.443 227 I N 0.388 120.833 120.570 -0.209 0.000 2.091 227 I HA -0.268 3.852 4.170 -0.083 0.000 0.239 227 I C 2.419 178.424 176.117 -0.187 0.000 1.061 227 I CA 1.983 63.174 61.300 -0.181 0.000 1.317 227 I CB -1.777 35.961 38.000 -0.437 0.000 1.031 227 I HN 0.495 nan 8.210 nan 0.000 0.401 228 E N 0.002 120.039 120.200 -0.271 0.000 2.118 228 E HA -0.267 4.033 4.350 -0.083 0.000 0.195 228 E C 2.279 178.818 176.600 -0.101 0.000 0.992 228 E CA 1.040 57.361 56.400 -0.132 0.000 0.804 228 E CB -0.167 29.477 29.700 -0.093 0.000 0.741 228 E HN 0.237 nan 8.360 nan 0.000 0.458 229 R N 0.596 120.971 120.500 -0.208 0.000 2.062 229 R HA -0.151 4.140 4.340 -0.083 0.000 0.231 229 R C 1.953 178.228 176.300 -0.042 0.000 1.136 229 R CA 1.578 57.521 56.100 -0.262 0.000 0.948 229 R CB -0.752 29.267 30.300 -0.468 0.000 0.845 229 R HN 0.204 nan 8.270 nan 0.000 0.430 230 Y N 0.098 120.429 120.300 0.051 0.000 2.242 230 Y HA 0.065 4.561 4.550 -0.089 0.000 0.291 230 Y C 2.293 178.239 175.900 0.075 0.000 1.137 230 Y CA 0.812 58.976 58.100 0.107 0.000 1.181 230 Y CB -1.098 37.402 38.460 0.067 0.000 0.989 230 Y HN 0.208 nan 8.280 nan 0.000 0.527 231 A N 0.001 122.936 122.820 0.190 0.000 1.933 231 A HA -0.201 4.069 4.320 -0.083 0.000 0.218 231 A C 2.412 180.066 177.584 0.116 0.000 1.175 231 A CA 1.927 54.041 52.037 0.130 0.000 0.628 231 A CB -1.145 17.920 19.000 0.108 0.000 0.814 231 A HN 0.481 nan 8.150 nan 0.000 0.444 232 S N -0.236 115.536 115.700 0.120 0.000 2.528 232 S HA -0.021 4.399 4.470 -0.083 0.000 0.244 232 S C 1.374 176.055 174.600 0.135 0.000 0.982 232 S CA 1.186 59.456 58.200 0.117 0.000 0.953 232 S CB -0.629 62.631 63.200 0.100 0.000 0.754 232 S HN 0.473 nan 8.310 nan 0.000 0.529 233 L N 0.998 122.306 121.223 0.141 0.000 2.591 233 L HA 0.121 4.411 4.340 -0.083 0.000 0.228 233 L C 0.000 176.870 176.870 0.000 0.000 1.133 233 L CA 0.131 55.003 54.840 0.054 0.000 0.880 233 L CB -0.565 41.497 42.059 0.006 0.000 1.033 233 L HN 0.209 nan 8.230 nan 0.000 0.450 234 D N 0.204 120.620 120.400 0.026 0.000 2.870 234 D HA -0.131 4.459 4.640 -0.083 0.000 0.228 234 D C -0.003 176.285 176.300 -0.020 0.000 1.147 234 D CA 1.003 55.008 54.000 0.009 0.000 0.757 234 D CB -1.626 39.173 40.800 -0.001 0.000 1.091 234 D HN 0.316 nan 8.370 nan 0.000 0.429 235 V N -3.742 116.153 119.914 -0.033 0.000 3.019 235 V HA 0.567 4.637 4.120 -0.083 0.000 0.317 235 V C 0.412 176.463 176.094 -0.071 0.000 1.094 235 V CA -1.017 61.225 62.300 -0.097 0.000 1.000 235 V CB 2.328 34.042 31.823 -0.180 0.000 1.060 235 V HN -0.038 nan 8.190 nan 0.000 0.443 236 Q N 1.203 120.920 119.800 -0.138 0.000 2.312 236 Q HA 0.634 4.925 4.340 -0.083 0.000 0.236 236 Q C -1.157 174.835 176.000 -0.013 0.000 0.965 236 Q CA -0.405 55.379 55.803 -0.033 0.000 0.894 236 Q CB 1.609 30.361 28.738 0.025 0.000 1.225 236 Q HN 0.671 nan 8.270 nan 0.000 0.478 237 L N 1.652 122.962 121.223 0.145 0.000 2.362 237 L HA 0.501 4.791 4.340 -0.083 0.000 0.275 237 L C -0.616 176.434 176.870 0.300 0.000 0.998 237 L CA -0.546 54.398 54.840 0.173 0.000 0.820 237 L CB 1.453 43.572 42.059 0.099 0.000 1.270 237 L HN 0.592 nan 8.230 nan 0.000 0.415 238 H N 1.586 120.714 119.070 0.096 0.000 2.538 238 H HA 0.448 4.953 4.556 -0.084 0.000 0.353 238 H C -0.989 174.166 175.328 -0.287 0.000 1.109 238 H CA -1.004 54.950 56.048 -0.157 0.000 1.192 238 H CB 2.993 32.547 29.762 -0.346 0.000 1.555 238 H HN 0.240 nan 8.280 nan 0.000 0.518 239 V N 3.393 123.094 119.914 -0.355 0.000 2.334 239 V HA -0.001 4.070 4.120 -0.083 0.000 0.267 239 V C 1.240 177.082 176.094 -0.421 0.000 1.040 239 V CA -0.037 61.979 62.300 -0.474 0.000 0.866 239 V CB 0.811 32.186 31.823 -0.746 0.000 1.019 239 V HN 0.973 nan 8.190 nan 0.000 0.468 240 T N 0.857 115.171 114.554 -0.400 0.000 3.031 240 T HA 0.130 4.430 4.350 -0.083 0.000 0.254 240 T C 0.664 175.107 174.700 -0.428 0.000 1.060 240 T CA 0.303 62.165 62.100 -0.396 0.000 1.135 240 T CB 0.129 68.744 68.868 -0.422 0.000 0.896 240 T HN 0.632 nan 8.240 nan 0.000 0.472 241 E N 1.073 120.903 120.200 -0.617 0.000 4.017 241 E HA 0.350 4.650 4.350 -0.083 0.000 0.205 241 E C -1.109 175.165 176.600 -0.544 0.000 1.054 241 E CA -0.519 55.475 56.400 -0.677 0.000 1.398 241 E CB 0.676 29.431 29.700 -1.575 0.000 1.164 241 E HN 0.212 nan 8.360 nan 0.000 0.445 242 L N 2.952 123.980 121.223 -0.325 0.000 2.513 242 L HA 0.127 4.417 4.340 -0.083 0.000 0.272 242 L C -0.676 176.352 176.870 0.263 0.000 1.187 242 L CA 0.628 55.322 54.840 -0.244 0.000 0.895 242 L CB 0.051 41.913 42.059 -0.330 0.000 1.147 242 L HN 0.180 nan 8.230 nan 0.000 0.483 243 D N 3.895 124.429 120.400 0.224 0.000 2.803 243 D HA 0.321 4.911 4.640 -0.083 0.000 0.218 243 D C -1.230 175.224 176.300 0.257 0.000 1.245 243 D CA -0.429 53.822 54.000 0.419 0.000 0.821 243 D CB 0.558 41.642 40.800 0.473 0.000 1.626 243 D HN 0.440 nan 8.370 nan 0.000 0.487 244 L N 1.348 122.690 121.223 0.199 0.000 2.335 244 L HA 0.414 4.704 4.340 -0.083 0.000 0.268 244 L C 0.411 177.310 176.870 0.048 0.000 1.037 244 L CA -0.794 54.089 54.840 0.072 0.000 0.895 244 L CB 1.289 43.236 42.059 -0.186 0.000 1.266 244 L HN 0.498 nan 8.230 nan 0.000 0.439 245 S N 1.077 116.821 115.700 0.072 0.000 2.573 245 S HA 0.099 4.519 4.470 -0.083 0.000 0.277 245 S C 1.168 175.747 174.600 -0.035 0.000 1.346 245 S CA -0.496 57.717 58.200 0.021 0.000 1.034 245 S CB 1.313 64.562 63.200 0.081 0.000 0.879 245 S HN 0.443 nan 8.310 nan 0.000 0.528 246 V N 2.052 121.866 119.914 -0.167 0.000 3.608 246 V HA 0.439 4.509 4.120 -0.083 0.000 0.269 246 V C -0.051 175.815 176.094 -0.381 0.000 1.245 246 V CA 0.058 62.176 62.300 -0.303 0.000 1.138 246 V CB -1.113 30.488 31.823 -0.370 0.000 0.841 246 V HN 0.581 nan 8.190 nan 0.000 0.451 247 F N 0.741 120.744 119.950 0.090 0.000 2.483 247 F HA 0.767 5.241 4.527 -0.089 0.000 0.329 247 F C 0.923 176.792 175.800 0.115 0.000 1.064 247 F CA -1.298 56.756 58.000 0.089 0.000 0.986 247 F CB 1.260 40.269 39.000 0.015 0.000 1.218 247 F HN -0.124 nan 8.300 nan 0.000 0.484 248 R N -0.517 120.183 120.500 0.334 0.000 2.541 248 R HA 0.240 4.530 4.340 -0.083 0.000 0.254 248 R C -0.136 176.282 176.300 0.197 0.000 1.130 248 R CA -0.977 55.274 56.100 0.253 0.000 1.152 248 R CB 0.317 30.733 30.300 0.192 0.000 1.222 248 R HN 0.580 nan 8.270 nan 0.000 0.579 249 H N 2.605 121.738 119.070 0.106 0.000 2.815 249 H HA -0.077 4.549 4.556 0.117 0.000 0.350 249 H C -0.235 175.109 175.328 0.027 0.000 1.080 249 H CA 0.828 56.916 56.048 0.066 0.000 1.433 249 H CB 0.654 30.463 29.762 0.079 0.000 1.432 249 H HN 0.746 nan 8.280 nan 0.000 0.592 250 E N 2.325 122.261 120.200 -0.441 0.000 2.199 250 E HA -0.324 3.976 4.350 -0.083 0.000 0.208 250 E C -1.050 175.512 176.600 -0.064 0.000 1.310 250 E CA 0.533 56.809 56.400 -0.206 0.000 0.709 250 E CB -1.450 28.264 29.700 0.022 0.000 1.127 250 E HN 0.538 nan 8.360 nan 0.000 0.354 251 D N 0.781 121.125 120.400 -0.094 0.000 2.350 251 D HA 0.031 4.621 4.640 -0.083 0.000 0.249 251 D C 0.692 176.926 176.300 -0.110 0.000 1.119 251 D CA 0.047 54.020 54.000 -0.046 0.000 0.886 251 D CB 1.300 42.093 40.800 -0.012 0.000 1.195 251 D HN 0.535 nan 8.370 nan 0.000 0.437 252 Q N 3.048 122.814 119.800 -0.056 0.000 2.392 252 Q HA 0.040 4.330 4.340 -0.083 0.000 0.203 252 Q C 0.031 175.989 176.000 -0.070 0.000 0.917 252 Q CA -0.022 55.742 55.803 -0.065 0.000 0.939 252 Q CB 0.436 29.158 28.738 -0.027 0.000 1.063 252 Q HN 0.316 nan 8.270 nan 0.000 0.516 253 R N 0.065 120.532 120.500 -0.055 0.000 2.438 253 R HA 0.106 4.396 4.340 -0.083 0.000 0.287 253 R C 0.358 176.574 176.300 -0.140 0.000 1.077 253 R CA 0.972 57.061 56.100 -0.019 0.000 1.034 253 R CB 0.857 31.242 30.300 0.142 0.000 0.993 253 R HN 0.165 nan 8.270 nan 0.000 0.459 254 T N -3.591 110.923 114.554 -0.067 0.000 3.252 254 T HA -0.017 4.283 4.350 -0.083 0.000 0.295 254 T C -0.030 174.672 174.700 0.003 0.000 0.897 254 T CA -0.551 61.493 62.100 -0.094 0.000 0.905 254 T CB 0.128 68.928 68.868 -0.114 0.000 1.202 254 T HN 0.604 nan 8.240 nan 0.000 0.592 255 D N 2.223 122.653 120.400 0.050 0.000 3.072 255 D HA 0.307 4.897 4.640 -0.083 0.000 0.250 255 D C -0.100 176.273 176.300 0.122 0.000 1.304 255 D CA -0.451 53.592 54.000 0.070 0.000 0.861 255 D CB -0.318 40.512 40.800 0.050 0.000 1.062 255 D HN 0.427 nan 8.370 nan 0.000 0.481 256 L N 0.016 121.357 121.223 0.196 0.000 2.349 256 L HA 0.326 4.616 4.340 -0.083 0.000 0.278 256 L C 1.101 178.183 176.870 0.354 0.000 0.996 256 L CA -0.578 54.427 54.840 0.275 0.000 0.825 256 L CB 2.351 44.667 42.059 0.428 0.000 1.243 256 L HN -0.044 nan 8.230 nan 0.000 0.412 257 T N 1.210 115.901 114.554 0.229 0.000 3.060 257 T HA 0.137 4.437 4.350 -0.083 0.000 0.249 257 T C 0.186 175.010 174.700 0.207 0.000 1.079 257 T CA 0.284 62.536 62.100 0.254 0.000 1.013 257 T CB 0.108 69.054 68.868 0.129 0.000 0.975 257 T HN 0.771 nan 8.240 nan 0.000 0.518 258 E N 0.646 120.760 120.200 -0.144 0.000 2.401 258 E HA 0.432 4.732 4.350 -0.083 0.000 0.280 258 E C -3.217 172.814 176.600 -0.949 0.000 1.039 258 E CA -2.230 53.660 56.400 -0.850 0.000 0.814 258 E CB 0.764 30.191 29.700 -0.455 0.000 1.275 258 E HN -0.065 nan 8.360 nan 0.000 0.448 259 P HA -0.026 nan 4.420 nan 0.000 0.269 259 P C 0.229 177.343 177.300 -0.309 0.000 1.209 259 P CA 0.088 62.828 63.100 -0.599 0.000 0.776 259 P CB 0.568 31.987 31.700 -0.469 0.000 0.876 260 T N -1.309 113.148 114.554 -0.163 0.000 2.726 260 T HA 0.298 4.598 4.350 -0.083 0.000 0.294 260 T C 1.599 176.247 174.700 -0.087 0.000 1.013 260 T CA 0.019 62.064 62.100 -0.091 0.000 0.996 260 T CB 0.179 69.029 68.868 -0.030 0.000 1.016 260 T HN 0.413 nan 8.240 nan 0.000 0.529 261 A N 0.436 123.223 122.820 -0.056 0.000 1.933 261 A HA -0.060 4.210 4.320 -0.083 0.000 0.218 261 A C 2.236 179.803 177.584 -0.030 0.000 1.175 261 A CA 1.745 53.757 52.037 -0.042 0.000 0.628 261 A CB -1.088 17.897 19.000 -0.025 0.000 0.814 261 A HN 0.922 nan 8.150 nan 0.000 0.444 262 E N -0.405 119.784 120.200 -0.017 0.000 2.051 262 E HA -0.145 4.155 4.350 -0.083 0.000 0.192 262 E C 2.069 178.659 176.600 -0.018 0.000 0.991 262 E CA 1.603 58.002 56.400 -0.002 0.000 0.799 262 E CB -0.365 29.348 29.700 0.022 0.000 0.748 262 E HN 0.673 nan 8.360 nan 0.000 0.449 263 M N -0.101 119.474 119.600 -0.042 0.000 2.117 263 M HA -0.141 4.289 4.480 -0.083 0.000 0.262 263 M C 2.334 178.595 176.300 -0.066 0.000 1.065 263 M CA 1.591 56.846 55.300 -0.075 0.000 1.114 263 M CB -0.270 32.261 32.600 -0.116 0.000 1.361 263 M HN 0.174 nan 8.290 nan 0.000 0.408 264 A N -0.163 122.619 122.820 -0.064 0.000 1.933 264 A HA -0.197 4.073 4.320 -0.083 0.000 0.218 264 A C 1.967 179.550 177.584 -0.002 0.000 1.175 264 A CA 2.047 54.061 52.037 -0.038 0.000 0.628 264 A CB -0.571 18.395 19.000 -0.057 0.000 0.814 264 A HN 0.437 nan 8.150 nan 0.000 0.444 265 E N 0.246 120.442 120.200 -0.006 0.000 2.046 265 E HA -0.057 4.243 4.350 -0.083 0.000 0.190 265 E C 1.836 178.442 176.600 0.011 0.000 0.982 265 E CA 1.128 57.534 56.400 0.010 0.000 0.800 265 E CB -0.412 29.292 29.700 0.007 0.000 0.756 265 E HN 0.575 nan 8.360 nan 0.000 0.449 266 L N 0.315 121.530 121.223 -0.013 0.000 2.093 266 L HA -0.110 4.180 4.340 -0.083 0.000 0.208 266 L C 2.816 179.664 176.870 -0.036 0.000 1.085 266 L CA 1.421 56.239 54.840 -0.036 0.000 0.755 266 L CB -0.423 41.580 42.059 -0.092 0.000 0.904 266 L HN 0.273 nan 8.230 nan 0.000 0.435 267 Q N -0.174 119.612 119.800 -0.022 0.000 2.119 267 Q HA -0.249 4.041 4.340 -0.083 0.000 0.201 267 Q C 2.308 178.385 176.000 0.129 0.000 0.972 267 Q CA 1.378 57.193 55.803 0.020 0.000 0.847 267 Q CB -0.013 28.761 28.738 0.060 0.000 0.903 267 Q HN 0.424 nan 8.270 nan 0.000 0.433 268 Q N 0.769 120.646 119.800 0.127 0.000 2.061 268 Q HA -0.240 4.050 4.340 -0.083 0.000 0.204 268 Q C 1.892 177.982 176.000 0.150 0.000 0.984 268 Q CA 1.918 57.817 55.803 0.159 0.000 0.846 268 Q CB -0.068 28.735 28.738 0.108 0.000 0.902 268 Q HN 0.087 nan 8.270 nan 0.000 0.421 269 K N 0.444 120.899 120.400 0.093 0.000 2.097 269 K HA -0.130 4.140 4.320 -0.083 0.000 0.205 269 K C 2.102 178.748 176.600 0.077 0.000 1.050 269 K CA 1.332 57.665 56.287 0.077 0.000 0.938 269 K CB -0.228 32.299 32.500 0.044 0.000 0.718 269 K HN 0.047 nan 8.250 nan 0.000 0.442 270 R N -0.802 119.728 120.500 0.049 0.000 2.070 270 R HA -0.101 4.189 4.340 -0.083 0.000 0.233 270 R C 1.953 178.290 176.300 0.061 0.000 1.137 270 R CA 1.765 57.867 56.100 0.004 0.000 0.945 270 R CB -0.990 29.266 30.300 -0.075 0.000 0.845 270 R HN 0.266 nan 8.270 nan 0.000 0.430 271 Y N 0.891 121.280 120.300 0.149 0.000 2.207 271 Y HA -0.183 4.319 4.550 -0.079 0.000 0.287 271 Y C 2.337 178.376 175.900 0.232 0.000 1.156 271 Y CA 1.958 60.201 58.100 0.238 0.000 1.182 271 Y CB -0.417 38.171 38.460 0.215 0.000 0.979 271 Y HN 0.341 nan 8.280 nan 0.000 0.521 272 E N 0.017 120.402 120.200 0.308 0.000 2.058 272 E HA -0.229 4.071 4.350 -0.083 0.000 0.194 272 E C 1.575 178.289 176.600 0.189 0.000 0.997 272 E CA 1.691 58.225 56.400 0.223 0.000 0.801 272 E CB -0.034 29.755 29.700 0.149 0.000 0.746 272 E HN 0.395 nan 8.360 nan 0.000 0.450 273 D N 0.596 121.070 120.400 0.124 0.000 2.117 273 D HA -0.162 4.428 4.640 -0.083 0.000 0.197 273 D C 2.024 178.329 176.300 0.008 0.000 0.987 273 D CA 0.759 54.796 54.000 0.061 0.000 0.829 273 D CB -0.154 40.659 40.800 0.022 0.000 0.961 273 D HN 0.267 nan 8.370 nan 0.000 0.460 274 I N 0.267 120.826 120.570 -0.019 0.000 2.142 274 I HA -0.222 3.898 4.170 -0.083 0.000 0.240 274 I C 2.307 178.071 176.117 -0.588 0.000 1.078 274 I CA 1.067 62.189 61.300 -0.296 0.000 1.343 274 I CB -1.207 36.682 38.000 -0.184 0.000 1.046 274 I HN -0.055 nan 8.210 nan 0.000 0.405 275 F N 1.130 120.971 119.950 -0.182 0.000 2.407 275 F HA -0.023 4.454 4.527 -0.083 0.000 0.299 275 F C 2.510 178.422 175.800 0.187 0.000 1.097 275 F CA 1.021 59.054 58.000 0.056 0.000 1.422 275 F CB -0.613 38.563 39.000 0.293 0.000 1.067 275 F HN 0.074 nan 8.300 nan 0.000 0.539 276 G N -0.270 108.672 108.800 0.237 0.000 2.403 276 G HA2 -0.218 3.692 3.960 -0.083 0.000 0.216 276 G HA3 -0.218 3.692 3.960 -0.083 0.000 0.216 276 G C 1.585 176.594 174.900 0.183 0.000 1.154 276 G CA 0.577 45.800 45.100 0.206 0.000 0.784 276 G HN 0.282 nan 8.290 nan 0.000 0.538 277 L N -0.225 121.055 121.223 0.094 0.000 2.056 277 L HA 0.187 4.477 4.340 -0.083 0.000 0.207 277 L C 2.437 179.540 176.870 0.389 0.000 1.078 277 L CA 1.323 56.266 54.840 0.172 0.000 0.749 277 L CB -0.577 41.501 42.059 0.032 0.000 0.901 277 L HN 0.138 nan 8.230 nan 0.000 0.433 278 F N 0.275 120.346 119.950 0.202 0.000 2.134 278 F HA -0.125 4.350 4.527 -0.087 0.000 0.299 278 F C 2.666 178.732 175.800 0.443 0.000 1.097 278 F CA 1.159 59.269 58.000 0.183 0.000 1.264 278 F CB -1.120 37.797 39.000 -0.139 0.000 1.001 278 F HN 0.099 nan 8.300 nan 0.000 0.479 279 R N 0.113 121.009 120.500 0.659 0.000 2.081 279 R HA -0.192 4.098 4.340 -0.083 0.000 0.235 279 R C 2.114 178.596 176.300 0.304 0.000 1.131 279 R CA 1.471 57.873 56.100 0.504 0.000 0.960 279 R CB -0.589 29.944 30.300 0.389 0.000 0.856 279 R HN 0.361 nan 8.270 nan 0.000 0.436 280 E N -0.045 120.287 120.200 0.220 0.000 2.153 280 E HA -0.186 4.114 4.350 -0.083 0.000 0.194 280 E C 0.227 176.719 176.600 -0.181 0.000 0.988 280 E CA 1.108 57.495 56.400 -0.022 0.000 0.811 280 E CB 0.168 29.804 29.700 -0.107 0.000 0.746 280 E HN 0.382 nan 8.360 nan 0.000 0.466 281 Y N 0.001 120.438 120.300 0.228 0.000 2.720 281 Y HA 0.204 4.705 4.550 -0.080 0.000 0.277 281 Y C 1.294 177.334 175.900 0.234 0.000 1.144 281 Y CA -0.381 57.838 58.100 0.197 0.000 1.221 281 Y CB 0.325 38.889 38.460 0.174 0.000 1.163 281 Y HN 0.034 nan 8.280 nan 0.000 0.537 282 R N -0.884 119.849 120.500 0.388 0.000 2.241 282 R HA -0.130 4.160 4.340 -0.083 0.000 0.224 282 R C 1.677 178.165 176.300 0.313 0.000 1.101 282 R CA 1.511 57.887 56.100 0.460 0.000 0.995 282 R CB -0.605 29.914 30.300 0.365 0.000 0.870 282 R HN 0.307 nan 8.270 nan 0.000 0.463 283 S N 0.532 116.371 115.700 0.232 0.000 2.428 283 S HA -0.009 4.412 4.470 -0.083 0.000 0.230 283 S C 1.412 176.126 174.600 0.190 0.000 1.014 283 S CA 0.660 58.967 58.200 0.179 0.000 0.957 283 S CB -0.121 63.160 63.200 0.135 0.000 0.784 283 S HN 0.412 nan 8.310 nan 0.000 0.499 284 N N 1.038 119.873 118.700 0.224 0.000 2.432 284 N HA 0.301 4.991 4.740 -0.083 0.000 0.174 284 N C 0.138 175.751 175.510 0.172 0.000 1.037 284 N CA 0.330 53.495 53.050 0.191 0.000 0.892 284 N CB 0.243 38.853 38.487 0.205 0.000 1.049 284 N HN 0.438 nan 8.380 nan 0.000 0.442 285 I N 1.753 122.425 120.570 0.170 0.000 2.325 285 I HA 0.085 4.206 4.170 -0.083 0.000 0.291 285 I C 1.083 177.300 176.117 0.166 0.000 1.019 285 I CA -0.080 61.252 61.300 0.053 0.000 1.302 285 I CB 1.447 39.300 38.000 -0.245 0.000 1.401 285 I HN 0.023 nan 8.210 nan 0.000 0.485 286 T N -0.074 114.613 114.554 0.221 0.000 3.010 286 T HA 0.151 4.451 4.350 -0.083 0.000 0.257 286 T C 0.480 175.244 174.700 0.106 0.000 1.020 286 T CA -0.311 61.955 62.100 0.276 0.000 0.938 286 T CB 0.353 69.450 68.868 0.382 0.000 1.049 286 T HN 0.460 nan 8.240 nan 0.000 0.522 287 S N 0.099 115.689 115.700 -0.184 0.000 2.562 287 S HA 0.579 4.999 4.470 -0.083 0.000 0.274 287 S C -1.875 172.403 174.600 -0.536 0.000 1.160 287 S CA -0.551 57.381 58.200 -0.447 0.000 0.933 287 S CB 1.817 64.415 63.200 -1.003 0.000 1.100 287 S HN 0.165 nan 8.310 nan 0.000 0.468 288 V N 4.567 124.217 119.914 -0.439 0.000 2.380 288 V HA 0.504 4.574 4.120 -0.083 0.000 0.286 288 V C -0.240 175.686 176.094 -0.281 0.000 1.015 288 V CA -0.413 61.564 62.300 -0.539 0.000 0.834 288 V CB 1.513 32.886 31.823 -0.749 0.000 1.009 288 V HN 0.915 nan 8.190 nan 0.000 0.428 289 T N 5.314 119.700 114.554 -0.281 0.000 2.824 289 T HA 0.639 4.939 4.350 -0.083 0.000 0.280 289 T C -0.491 174.159 174.700 -0.084 0.000 0.995 289 T CA -0.166 61.877 62.100 -0.095 0.000 1.009 289 T CB 0.964 69.800 68.868 -0.053 0.000 0.955 289 T HN 0.255 nan 8.240 nan 0.000 0.452 290 F N 1.269 121.317 119.950 0.164 0.000 2.394 290 F HA 0.281 4.757 4.527 -0.084 0.000 0.340 290 F C 0.695 176.673 175.800 0.296 0.000 1.105 290 F CA -0.740 57.422 58.000 0.269 0.000 1.124 290 F CB 1.006 40.162 39.000 0.260 0.000 1.145 290 F HN 0.596 nan 8.300 nan 0.000 0.505 291 W N 5.227 126.737 121.300 0.350 0.000 1.564 291 W HA 0.423 5.037 4.660 -0.077 0.000 0.448 291 W C 0.107 176.877 176.519 0.418 0.000 0.601 291 W CA -0.003 57.501 57.345 0.266 0.000 2.326 291 W CB -0.279 29.352 29.460 0.286 0.000 1.355 291 W HN 0.671 nan 8.180 nan 0.000 0.382 292 G N -0.352 108.465 108.800 0.029 0.000 2.353 292 G HA2 -0.005 3.905 3.960 -0.083 0.000 0.308 292 G HA3 -0.005 3.905 3.960 -0.083 0.000 0.308 292 G C -0.676 173.761 174.900 -0.771 0.000 1.418 292 G CA -0.696 44.235 45.100 -0.280 0.000 0.966 292 G HN -0.044 nan 8.290 nan 0.000 0.638 293 V N 0.265 119.826 119.914 -0.589 0.000 2.403 293 V HA 0.643 4.713 4.120 -0.083 0.000 0.239 293 V C 1.535 177.419 176.094 -0.351 0.000 1.041 293 V CA 2.271 64.340 62.300 -0.386 0.000 1.051 293 V CB -0.171 31.565 31.823 -0.144 0.000 0.704 293 V HN 1.899 nan 8.190 nan 0.000 0.472 294 A N -0.844 121.839 122.820 -0.229 0.000 2.566 294 A HA 0.523 4.793 4.320 -0.083 0.000 0.292 294 A C -0.068 177.781 177.584 0.442 0.000 1.112 294 A CA -0.276 51.814 52.037 0.087 0.000 0.707 294 A CB 0.943 19.885 19.000 -0.096 0.000 1.302 294 A HN 0.193 nan 8.150 nan 0.000 0.409 295 D N 1.035 121.743 120.400 0.513 0.000 2.354 295 D HA -0.150 4.440 4.640 -0.083 0.000 0.216 295 D C 1.452 177.887 176.300 0.225 0.000 0.970 295 D CA 1.469 55.702 54.000 0.388 0.000 0.905 295 D CB 0.001 41.039 40.800 0.397 0.000 0.903 295 D HN 0.634 nan 8.370 nan 0.000 0.508 296 N N -0.157 118.659 118.700 0.193 0.000 2.453 296 N HA -0.197 4.493 4.740 -0.083 0.000 0.183 296 N C 0.030 175.654 175.510 0.189 0.000 1.041 296 N CA 0.477 53.613 53.050 0.144 0.000 0.900 296 N CB -0.142 38.395 38.487 0.083 0.000 0.961 296 N HN 0.286 nan 8.380 nan 0.000 0.443 297 Y N -0.358 120.007 120.300 0.108 0.000 2.390 297 Y HA 0.437 4.938 4.550 -0.081 0.000 0.324 297 Y C -1.499 174.538 175.900 0.228 0.000 1.151 297 Y CA -0.835 57.324 58.100 0.097 0.000 1.053 297 Y CB 1.422 39.902 38.460 0.034 0.000 1.277 297 Y HN -0.013 nan 8.280 nan 0.000 0.432 298 T N 6.418 120.380 114.554 -0.988 0.000 2.982 298 T HA 0.187 4.487 4.350 -0.083 0.000 0.321 298 T C 0.161 174.518 174.700 -0.571 0.000 1.229 298 T CA -0.235 61.485 62.100 -0.633 0.000 1.044 298 T CB 0.389 69.093 68.868 -0.274 0.000 1.184 298 T HN 0.902 nan 8.240 nan 0.000 0.477 299 W N 5.096 126.180 121.300 -0.360 0.000 2.387 299 W HA 0.006 4.608 4.660 -0.097 0.000 0.272 299 W C 0.721 177.238 176.519 -0.003 0.000 1.224 299 W CA 0.461 57.765 57.345 -0.068 0.000 1.210 299 W CB -1.101 28.434 29.460 0.126 0.000 1.125 299 W HN 0.614 nan 8.180 nan 0.000 0.572 300 L N 1.154 121.855 121.223 -0.870 0.000 2.376 300 L HA -0.133 4.157 4.340 -0.083 0.000 0.219 300 L C 1.912 178.514 176.870 -0.447 0.000 1.133 300 L CA 1.094 55.427 54.840 -0.846 0.000 0.816 300 L CB -0.739 40.913 42.059 -0.678 0.000 0.933 300 L HN -0.193 nan 8.230 nan 0.000 0.449 301 D N 0.107 120.296 120.400 -0.351 0.000 2.350 301 D HA -0.110 4.481 4.640 -0.083 0.000 0.216 301 D C 1.311 177.509 176.300 -0.169 0.000 0.968 301 D CA 0.923 54.767 54.000 -0.262 0.000 0.894 301 D CB 0.070 40.739 40.800 -0.218 0.000 0.909 301 D HN 0.324 nan 8.370 nan 0.000 0.520 302 N N -1.067 117.562 118.700 -0.119 0.000 2.118 302 N HA 0.056 4.746 4.740 -0.083 0.000 0.226 302 N C -0.851 174.672 175.510 0.021 0.000 1.305 302 N CA -0.158 52.874 53.050 -0.029 0.000 0.890 302 N CB 1.614 40.140 38.487 0.066 0.000 1.118 302 N HN 0.032 nan 8.380 nan 0.000 0.511 303 F N 1.799 121.588 119.950 -0.269 0.000 2.581 303 F HA 0.428 4.896 4.527 -0.098 0.000 0.311 303 F C -2.007 173.540 175.800 -0.421 0.000 1.113 303 F CA -1.780 56.049 58.000 -0.285 0.000 0.935 303 F CB 2.476 41.352 39.000 -0.207 0.000 1.232 303 F HN -0.204 nan 8.300 nan 0.000 0.445 304 P HA 0.053 nan 4.420 nan 0.000 0.249 304 P C -0.521 176.344 177.300 -0.725 0.000 1.229 304 P CA 0.560 62.799 63.100 -1.435 0.000 0.788 304 P CB 0.667 31.699 31.700 -1.113 0.000 1.072 305 V N 1.685 121.318 119.914 -0.469 0.000 2.347 305 V HA 0.303 4.374 4.120 -0.083 0.000 0.280 305 V C 0.663 176.620 176.094 -0.228 0.000 1.021 305 V CA -0.977 61.127 62.300 -0.326 0.000 0.847 305 V CB 1.119 32.740 31.823 -0.335 0.000 0.990 305 V HN -0.085 nan 8.190 nan 0.000 0.444 306 R N 3.600 124.005 120.500 -0.159 0.000 2.502 306 R HA 0.367 4.657 4.340 -0.083 0.000 0.292 306 R C 1.284 177.525 176.300 -0.097 0.000 0.998 306 R CA 1.362 57.408 56.100 -0.090 0.000 1.056 306 R CB -0.099 30.168 30.300 -0.056 0.000 0.939 306 R HN 1.182 nan 8.270 nan 0.000 0.411 307 G N 3.545 112.298 108.800 -0.078 0.000 2.198 307 G HA2 -0.356 3.554 3.960 -0.083 0.000 0.260 307 G HA3 -0.356 3.554 3.960 -0.083 0.000 0.260 307 G C -0.040 174.796 174.900 -0.107 0.000 1.025 307 G CA 0.612 45.667 45.100 -0.075 0.000 0.769 307 G HN 0.635 nan 8.290 nan 0.000 0.507 308 R N -0.075 120.328 120.500 -0.162 0.000 2.275 308 R HA 0.506 4.796 4.340 -0.083 0.000 0.326 308 R C 0.398 176.561 176.300 -0.228 0.000 0.973 308 R CA -0.891 55.087 56.100 -0.204 0.000 0.854 308 R CB 0.449 30.556 30.300 -0.322 0.000 1.156 308 R HN 0.060 nan 8.270 nan 0.000 0.487 309 K N 2.581 122.849 120.400 -0.220 0.000 2.436 309 K HA 0.044 4.314 4.320 -0.083 0.000 0.275 309 K C -0.559 175.543 176.600 -0.831 0.000 0.999 309 K CA 0.269 56.280 56.287 -0.461 0.000 0.980 309 K CB 0.446 32.727 32.500 -0.365 0.000 0.919 309 K HN 0.549 nan 8.250 nan 0.000 0.484 310 N N 2.445 120.499 118.700 -1.075 0.000 2.629 310 N HA 0.453 5.143 4.740 -0.083 0.000 0.279 310 N C -1.452 173.274 175.510 -1.308 0.000 1.344 310 N CA -0.514 51.944 53.050 -0.986 0.000 0.789 310 N CB 1.073 39.318 38.487 -0.403 0.000 1.508 310 N HN 0.537 nan 8.380 nan 0.000 0.516 311 W N 1.813 123.044 121.300 -0.115 0.000 1.752 311 W HA 0.248 4.858 4.660 -0.083 0.000 0.308 311 W C -2.222 174.210 176.519 -0.145 0.000 0.978 311 W CA -0.736 56.544 57.345 -0.109 0.000 1.401 311 W CB 1.214 30.647 29.460 -0.044 0.000 1.522 311 W HN 0.438 nan 8.180 nan 0.000 0.359 312 P HA 0.059 nan 4.420 nan 0.000 0.261 312 P C 0.137 177.464 177.300 0.046 0.000 1.268 312 P CA 0.575 63.585 63.100 -0.149 0.000 0.833 312 P CB 0.305 31.830 31.700 -0.291 0.000 1.231 313 F N -0.216 119.921 119.950 0.312 0.000 2.452 313 F HA 0.246 4.725 4.527 -0.081 0.000 0.353 313 F C 2.011 177.769 175.800 -0.071 0.000 1.089 313 F CA -1.177 56.912 58.000 0.148 0.000 1.080 313 F CB 0.745 39.791 39.000 0.078 0.000 1.399 313 F HN -0.416 nan 8.300 nan 0.000 0.492 314 V N -2.242 117.515 119.914 -0.262 0.000 3.647 314 V HA 0.265 4.335 4.120 -0.083 0.000 0.279 314 V C -0.467 175.280 176.094 -0.579 0.000 1.314 314 V CA 0.306 62.281 62.300 -0.542 0.000 1.125 314 V CB -1.120 30.174 31.823 -0.883 0.000 0.907 314 V HN 0.388 nan 8.190 nan 0.000 0.434 315 F N 2.483 122.418 119.950 -0.025 0.000 2.495 315 F HA 0.679 5.156 4.527 -0.083 0.000 0.327 315 F C 0.317 176.142 175.800 0.043 0.000 1.103 315 F CA -1.724 56.240 58.000 -0.059 0.000 0.949 315 F CB 1.332 40.282 39.000 -0.082 0.000 1.142 315 F HN 0.169 nan 8.300 nan 0.000 0.457 316 D N -1.130 119.386 120.400 0.193 0.000 2.447 316 D HA 0.122 4.713 4.640 -0.083 0.000 0.265 316 D C 1.329 177.715 176.300 0.143 0.000 1.250 316 D CA -0.104 54.000 54.000 0.173 0.000 1.046 316 D CB -0.176 40.692 40.800 0.113 0.000 1.095 316 D HN 0.563 nan 8.370 nan 0.000 0.555 317 T N -3.260 111.391 114.554 0.161 0.000 2.946 317 T HA -0.179 4.121 4.350 -0.083 0.000 0.271 317 T C 0.969 175.691 174.700 0.036 0.000 1.104 317 T CA 1.251 63.425 62.100 0.123 0.000 1.114 317 T CB -0.469 68.492 68.868 0.155 0.000 0.867 317 T HN 0.559 nan 8.240 nan 0.000 0.513 318 E N 0.560 120.767 120.200 0.012 0.000 2.501 318 E HA 0.463 4.763 4.350 -0.083 0.000 0.200 318 E C 0.350 176.882 176.600 -0.113 0.000 1.016 318 E CA -0.251 56.128 56.400 -0.035 0.000 0.921 318 E CB 0.010 29.706 29.700 -0.005 0.000 1.034 318 E HN 0.402 nan 8.360 nan 0.000 0.468 319 L N 0.528 121.645 121.223 -0.177 0.000 4.291 319 L HA -0.279 4.011 4.340 -0.083 0.000 0.413 319 L C 0.383 177.139 176.870 -0.189 0.000 1.162 319 L CA 0.413 54.994 54.840 -0.431 0.000 0.961 319 L CB -1.626 39.997 42.059 -0.727 0.000 2.095 319 L HN 0.307 nan 8.230 nan 0.000 0.838 320 Q N 2.590 122.382 119.800 -0.013 0.000 2.235 320 Q HA 0.409 4.699 4.340 -0.083 0.000 0.250 320 Q C -2.144 173.921 176.000 0.108 0.000 0.909 320 Q CA -1.886 53.950 55.803 0.056 0.000 0.910 320 Q CB 1.671 30.444 28.738 0.058 0.000 1.223 320 Q HN -0.008 nan 8.270 nan 0.000 0.432 321 P HA 0.015 nan 4.420 nan 0.000 0.267 321 P C -1.175 176.098 177.300 -0.044 0.000 1.209 321 P CA 0.336 63.278 63.100 -0.263 0.000 0.763 321 P CB 0.831 31.995 31.700 -0.892 0.000 0.816 322 K N 2.070 122.426 120.400 -0.073 0.000 2.117 322 K HA 0.125 4.395 4.320 -0.083 0.000 0.240 322 K C 1.386 178.080 176.600 0.155 0.000 1.031 322 K CA -0.655 55.664 56.287 0.054 0.000 0.909 322 K CB 0.432 32.946 32.500 0.023 0.000 1.097 322 K HN 0.354 nan 8.250 nan 0.000 0.492 323 D N 0.560 121.081 120.400 0.201 0.000 2.182 323 D HA -0.157 4.433 4.640 -0.083 0.000 0.201 323 D C 1.757 178.192 176.300 0.224 0.000 0.986 323 D CA 1.759 55.926 54.000 0.279 0.000 0.847 323 D CB -0.020 40.882 40.800 0.170 0.000 0.942 323 D HN 0.541 nan 8.370 nan 0.000 0.467 324 S N 0.359 116.129 115.700 0.117 0.000 2.399 324 S HA -0.186 4.234 4.470 -0.083 0.000 0.231 324 S C 1.953 176.494 174.600 -0.098 0.000 1.022 324 S CA 0.368 58.604 58.200 0.060 0.000 0.983 324 S CB -0.796 62.464 63.200 0.100 0.000 0.803 324 S HN 0.299 nan 8.310 nan 0.000 0.480 325 F N 1.868 121.595 119.950 -0.372 0.000 2.046 325 F HA -0.084 4.392 4.527 -0.084 0.000 0.297 325 F C 1.894 177.438 175.800 -0.427 0.000 1.123 325 F CA 1.429 59.053 58.000 -0.627 0.000 1.199 325 F CB -0.840 37.602 39.000 -0.931 0.000 0.972 325 F HN 0.195 nan 8.300 nan 0.000 0.474 326 W N 0.578 121.812 121.300 -0.111 0.000 2.364 326 W HA -0.130 4.481 4.660 -0.083 0.000 0.281 326 W C 2.098 178.507 176.519 -0.183 0.000 1.219 326 W CA 0.623 57.870 57.345 -0.164 0.000 1.220 326 W CB -0.370 29.110 29.460 0.033 0.000 1.127 326 W HN -0.135 nan 8.180 nan 0.000 0.556 327 R N -0.250 120.282 120.500 0.054 0.000 2.297 327 R HA 0.145 4.436 4.340 -0.083 0.000 0.197 327 R C 1.486 177.780 176.300 -0.010 0.000 0.943 327 R CA 0.681 56.810 56.100 0.049 0.000 1.038 327 R CB -0.507 29.852 30.300 0.098 0.000 0.957 327 R HN 0.367 nan 8.270 nan 0.000 0.484 328 I N 0.462 120.927 120.570 -0.175 0.000 3.941 328 I HA 0.056 4.176 4.170 -0.083 0.000 0.321 328 I C 0.310 176.306 176.117 -0.201 0.000 1.284 328 I CA -0.246 60.923 61.300 -0.218 0.000 1.226 328 I CB 0.350 38.018 38.000 -0.552 0.000 1.045 328 I HN -0.140 nan 8.210 nan 0.000 0.420 329 I N 2.807 123.148 120.570 -0.381 0.000 2.919 329 I HA -0.080 4.040 4.170 -0.083 0.000 0.299 329 I C 1.345 177.279 176.117 -0.304 0.000 1.221 329 I CA 0.727 61.800 61.300 -0.378 0.000 1.424 329 I CB -0.736 37.049 38.000 -0.358 0.000 1.358 329 I HN 0.062 nan 8.210 nan 0.000 0.551 330 G N 6.161 114.561 108.800 -0.666 0.000 2.631 330 G HA2 0.162 4.072 3.960 -0.083 0.000 0.271 330 G HA3 0.162 4.072 3.960 -0.083 0.000 0.271 330 G C 0.403 174.972 174.900 -0.551 0.000 1.302 330 G CA -0.368 44.033 45.100 -1.166 0.000 1.002 330 G HN 0.759 nan 8.290 nan 0.000 0.519 331 Q N -0.521 119.021 119.800 -0.431 0.000 2.172 331 Q HA 0.302 4.592 4.340 -0.083 0.000 0.217 331 Q C -0.663 175.212 176.000 -0.209 0.000 0.832 331 Q CA -0.237 55.432 55.803 -0.223 0.000 1.010 331 Q CB 0.535 29.199 28.738 -0.122 0.000 1.133 331 Q HN 0.580 nan 8.270 nan 0.000 0.489 332 D N 0.000 120.218 120.400 -0.304 0.000 6.856 332 D HA 0.000 4.590 4.640 -0.083 0.000 0.175 332 D CA 0.000 53.875 54.000 -0.208 0.000 0.868 332 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683