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 1t2f_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATLKEKLIAP VAEEEATVPN NKITVVGVGQ VGMACAISIL GKSLADELAL DATA SEQUENCE VDVLEDKLKG EMMDLQHGSL FLQTPKIVAD KDYSVTANSK IVVVTAGVRQ DATA SEQUENCE QEGESRLNLV QRNVNVFKFI IPQIVKYSPD CIIIVVSNPV DILTYVTWKL DATA SEQUENCE SGLPKHRVIG SGCNLDSARF RYLMAEKLGI HPSSCHGWIL GEHGDSSVAV DATA SEQUENCE WSGVNVAGVS LQELNPEMGT DNDSENWKEV HKMVVESAYE VIKLKGYTNW DATA SEQUENCE AIGLSVADLI ESMLKNLSRI HPVSTMVKGM YGIENEVFLS LPCILNARGL DATA SEQUENCE TSVINQKLKD DEVAQLKKSA DTLWDIQKDL KF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N -2.081 112.470 114.554 -0.004 0.000 0.541 2 T HA -0.254 4.096 4.350 -0.000 0.000 0.774 2 T C 0.885 175.582 174.700 -0.005 0.000 0.992 2 T CA 0.755 62.852 62.100 -0.005 0.000 4.077 2 T CB -1.157 67.708 68.868 -0.005 0.000 2.303 2 T HN 0.978 nan 8.240 nan 0.000 0.398 3 L N 0.873 122.092 121.223 -0.005 0.000 2.145 3 L HA 0.207 4.547 4.340 -0.000 0.000 0.201 3 L C 3.051 179.918 176.870 -0.006 0.000 1.075 3 L CA 1.342 56.178 54.840 -0.006 0.000 0.773 3 L CB -0.618 41.437 42.059 -0.006 0.000 0.936 3 L HN 0.788 nan 8.230 nan 0.000 0.451 4 K N 0.718 121.114 120.400 -0.006 0.000 2.173 4 K HA -0.298 4.022 4.320 -0.000 0.000 0.207 4 K C 1.896 178.493 176.600 -0.005 0.000 1.046 4 K CA 1.987 58.270 56.287 -0.006 0.000 0.929 4 K CB 0.128 32.624 32.500 -0.006 0.000 0.720 4 K HN 0.163 nan 8.250 nan 0.000 0.453 5 E N 0.709 120.907 120.200 -0.004 0.000 2.015 5 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 5 E C 0.447 177.045 176.600 -0.003 0.000 0.991 5 E CA 1.407 57.804 56.400 -0.004 0.000 0.802 5 E CB 0.233 29.930 29.700 -0.004 0.000 0.759 5 E HN -0.060 nan 8.360 nan 0.000 0.447 6 K N 0.130 120.528 120.400 -0.004 0.000 2.981 6 K HA 0.264 4.584 4.320 -0.000 0.000 0.213 6 K C 0.173 176.771 176.600 -0.003 0.000 1.154 6 K CA -0.043 56.242 56.287 -0.003 0.000 1.111 6 K CB 0.562 33.060 32.500 -0.003 0.000 0.975 6 K HN 0.224 nan 8.250 nan 0.000 0.462 7 L N -0.854 120.367 121.223 -0.004 0.000 2.688 7 L HA 0.332 4.672 4.340 -0.000 0.000 0.216 7 L C -0.523 176.345 176.870 -0.004 0.000 1.036 7 L CA 0.208 55.046 54.840 -0.004 0.000 0.906 7 L CB 0.610 42.666 42.059 -0.005 0.000 1.501 7 L HN -0.061 nan 8.230 nan 0.000 0.489 8 I N 1.592 122.160 120.570 -0.004 0.000 2.428 8 I HA 0.469 4.639 4.170 -0.000 0.000 0.296 8 I C 0.169 176.284 176.117 -0.003 0.000 0.985 8 I CA -0.384 60.914 61.300 -0.004 0.000 1.260 8 I CB 0.956 38.953 38.000 -0.005 0.000 1.389 8 I HN 0.091 nan 8.210 nan 0.000 0.484 9 A N 7.600 130.418 122.820 -0.003 0.000 2.357 9 A HA 0.758 5.078 4.320 -0.000 0.000 0.295 9 A C -2.437 175.146 177.584 -0.002 0.000 1.121 9 A CA -1.088 50.948 52.037 -0.002 0.000 0.742 9 A CB 0.662 19.661 19.000 -0.002 0.000 1.181 9 A HN 0.618 nan 8.150 nan 0.000 0.454 10 P HA 0.196 nan 4.420 nan 0.000 0.271 10 P C 0.440 177.740 177.300 -0.001 0.000 1.220 10 P CA -0.046 63.053 63.100 -0.002 0.000 0.768 10 P CB 1.478 33.178 31.700 -0.002 0.000 0.848 11 V N 1.848 121.761 119.914 -0.001 0.000 3.354 11 V HA 0.048 4.168 4.120 -0.000 0.000 0.258 11 V C 1.370 177.464 176.094 -0.000 0.000 1.159 11 V CA 1.748 64.047 62.300 -0.000 0.000 1.125 11 V CB -0.094 31.729 31.823 -0.000 0.000 0.774 11 V HN 0.779 nan 8.190 nan 0.000 0.464 12 A N 1.112 123.932 122.820 -0.000 0.000 3.658 12 A HA 0.739 5.059 4.320 -0.000 0.000 0.188 12 A C -0.530 177.054 177.584 -0.000 0.000 1.601 12 A CA -0.057 51.980 52.037 -0.000 0.000 1.765 12 A CB 0.456 19.456 19.000 -0.000 0.000 1.546 12 A HN 0.440 nan 8.150 nan 0.000 0.555 13 E N -0.176 120.024 120.200 -0.000 0.000 2.347 13 E HA 0.436 4.786 4.350 -0.000 0.000 0.285 13 E C -1.940 174.660 176.600 -0.001 0.000 0.925 13 E CA -0.622 55.777 56.400 -0.000 0.000 0.779 13 E CB 0.234 29.934 29.700 0.000 0.000 1.233 13 E HN 0.498 nan 8.360 nan 0.000 0.414 14 E N 3.448 123.647 120.200 -0.001 0.000 2.341 14 E HA 0.263 4.613 4.350 -0.000 0.000 0.256 14 E C -0.232 176.367 176.600 -0.001 0.000 1.125 14 E CA 0.070 56.469 56.400 -0.002 0.000 0.939 14 E CB 0.099 29.798 29.700 -0.002 0.000 0.991 14 E HN 0.559 nan 8.360 nan 0.000 0.458 15 E N 1.792 121.991 120.200 -0.001 0.000 7.420 15 E HA 0.070 4.420 4.350 -0.000 0.000 0.281 15 E C -2.049 174.551 176.600 -0.001 0.000 0.833 15 E CA 0.235 56.635 56.400 -0.001 0.000 1.730 15 E CB -1.060 28.639 29.700 -0.002 0.000 0.895 15 E HN 0.651 nan 8.360 nan 0.000 0.263 16 A N 3.004 125.823 122.820 -0.001 0.000 2.583 16 A HA 0.840 5.160 4.320 -0.000 0.000 0.289 16 A C 0.499 178.083 177.584 -0.001 0.000 1.151 16 A CA 0.261 52.298 52.037 -0.001 0.000 0.695 16 A CB 1.517 20.516 19.000 -0.001 0.000 1.290 16 A HN 0.944 nan 8.150 nan 0.000 0.419 17 T N -1.742 112.811 114.554 -0.001 0.000 2.990 17 T HA 0.312 4.662 4.350 -0.000 0.000 0.237 17 T C 0.575 175.276 174.700 0.002 0.000 1.009 17 T CA 1.291 63.391 62.100 0.000 0.000 1.195 17 T CB -0.479 68.388 68.868 -0.002 0.000 0.885 17 T HN 2.306 nan 8.240 nan 0.000 0.424 18 V N 2.591 122.507 119.914 0.002 0.000 3.556 18 V HA -0.035 4.085 4.120 -0.000 0.000 0.463 18 V C -2.656 173.440 176.094 0.004 0.000 0.681 18 V CA -0.534 61.769 62.300 0.005 0.000 1.957 18 V CB -1.024 30.803 31.823 0.007 0.000 2.397 18 V HN 0.637 nan 8.190 nan 0.000 0.496 19 P HA -0.052 nan 4.420 nan 0.000 0.266 19 P C 0.621 177.925 177.300 0.006 0.000 1.162 19 P CA 1.225 64.327 63.100 0.003 0.000 0.758 19 P CB 0.392 32.093 31.700 0.002 0.000 0.774 20 N N 2.274 120.978 118.700 0.006 0.000 2.400 20 N HA -0.004 4.736 4.740 -0.000 0.000 0.228 20 N C -0.196 175.320 175.510 0.009 0.000 1.023 20 N CA -0.095 52.960 53.050 0.009 0.000 1.150 20 N CB 0.099 38.591 38.487 0.009 0.000 1.452 20 N HN 0.387 nan 8.380 nan 0.000 0.605 21 N N 1.068 119.773 118.700 0.009 0.000 3.234 21 N HA 0.156 4.896 4.740 -0.000 0.000 0.272 21 N C -1.019 174.495 175.510 0.006 0.000 1.254 21 N CA -0.274 52.781 53.050 0.009 0.000 1.087 21 N CB 1.407 39.901 38.487 0.011 0.000 1.356 21 N HN 0.196 nan 8.380 nan 0.000 0.511 22 K N 1.460 121.863 120.400 0.004 0.000 2.168 22 K HA 0.435 4.755 4.320 -0.000 0.000 0.258 22 K C -0.696 175.904 176.600 -0.001 0.000 1.010 22 K CA -0.314 55.973 56.287 -0.001 0.000 0.929 22 K CB 0.721 33.219 32.500 -0.003 0.000 0.998 22 K HN 0.344 nan 8.250 nan 0.000 0.479 23 I N 1.736 122.303 120.570 -0.005 0.000 2.571 23 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 23 I C -0.757 175.351 176.117 -0.016 0.000 1.115 23 I CA -0.699 60.597 61.300 -0.007 0.000 1.045 23 I CB 2.343 40.340 38.000 -0.004 0.000 1.238 23 I HN 0.520 nan 8.210 nan 0.000 0.424 24 T N 5.294 119.838 114.554 -0.017 0.000 2.806 24 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 24 T C -0.119 174.562 174.700 -0.032 0.000 0.966 24 T CA -0.323 61.758 62.100 -0.030 0.000 1.060 24 T CB 1.457 70.311 68.868 -0.025 0.000 0.927 24 T HN 0.170 nan 8.240 nan 0.000 0.485 25 V N 4.549 124.437 119.914 -0.042 0.000 2.427 25 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 25 V C -0.087 175.971 176.094 -0.060 0.000 1.034 25 V CA -0.673 61.603 62.300 -0.041 0.000 0.893 25 V CB 1.733 33.536 31.823 -0.034 0.000 0.982 25 V HN 0.682 nan 8.190 nan 0.000 0.452 26 V N 4.134 124.017 119.914 -0.052 0.000 2.293 26 V HA 0.883 5.003 4.120 -0.000 0.000 0.275 26 V C 0.467 176.532 176.094 -0.048 0.000 1.021 26 V CA 0.142 62.405 62.300 -0.062 0.000 0.815 26 V CB 0.567 32.366 31.823 -0.041 0.000 1.025 26 V HN 1.274 nan 8.190 nan 0.000 0.448 27 G N 3.392 112.159 108.800 -0.055 0.000 3.055 27 G HA2 0.139 4.099 3.960 -0.000 0.000 0.685 27 G HA3 0.139 4.099 3.960 -0.000 0.000 0.685 27 G C -0.605 174.264 174.900 -0.052 0.000 1.212 27 G CA -0.346 44.730 45.100 -0.040 0.000 0.822 27 G HN 1.642 nan 8.290 nan 0.000 0.610 28 V N 0.830 120.711 119.914 -0.055 0.000 2.778 28 V HA 0.781 4.901 4.120 -0.000 0.000 0.356 28 V C 1.054 177.104 176.094 -0.074 0.000 1.283 28 V CA 0.705 62.969 62.300 -0.060 0.000 1.247 28 V CB 0.269 32.058 31.823 -0.056 0.000 1.408 28 V HN 1.772 nan 8.190 nan 0.000 0.620 29 G N -0.062 108.685 108.800 -0.089 0.000 2.525 29 G HA2 0.356 4.316 3.960 -0.000 0.000 0.287 29 G HA3 0.356 4.316 3.960 -0.000 0.000 0.287 29 G C 0.468 175.249 174.900 -0.198 0.000 1.350 29 G CA -0.257 44.763 45.100 -0.134 0.000 1.039 29 G HN 0.228 nan 8.290 nan 0.000 0.513 30 Q N -1.229 118.372 119.800 -0.331 0.000 2.152 30 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 30 Q C 2.791 178.578 176.000 -0.355 0.000 0.985 30 Q CA 1.171 56.690 55.803 -0.474 0.000 0.863 30 Q CB -0.612 27.503 28.738 -1.038 0.000 0.904 30 Q HN 0.313 nan 8.270 nan 0.000 0.422 31 V N 0.207 119.972 119.914 -0.248 0.000 2.256 31 V HA -0.125 3.995 4.120 -0.000 0.000 0.240 31 V C 2.408 178.433 176.094 -0.115 0.000 1.036 31 V CA 1.783 63.985 62.300 -0.163 0.000 1.008 31 V CB -1.389 30.380 31.823 -0.090 0.000 0.648 31 V HN 0.436 nan 8.190 nan 0.000 0.453 32 G N 0.320 109.067 108.800 -0.088 0.000 2.663 32 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.222 32 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.222 32 G C 1.475 176.343 174.900 -0.053 0.000 1.146 32 G CA 1.783 46.845 45.100 -0.062 0.000 0.764 32 G HN 0.348 nan 8.290 nan 0.000 0.608 33 M N 0.772 120.332 119.600 -0.066 0.000 2.288 33 M HA 0.229 4.709 4.480 -0.000 0.000 0.266 33 M C 2.971 179.277 176.300 0.010 0.000 1.072 33 M CA 0.746 56.030 55.300 -0.026 0.000 1.132 33 M CB -1.328 31.259 32.600 -0.021 0.000 1.386 33 M HN 0.325 nan 8.290 nan 0.000 0.432 34 A N -0.266 122.523 122.820 -0.052 0.000 1.877 34 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 34 A C 2.558 180.185 177.584 0.071 0.000 1.186 34 A CA 1.885 53.935 52.037 0.022 0.000 0.620 34 A CB -1.334 17.578 19.000 -0.146 0.000 0.822 34 A HN 0.533 nan 8.150 nan 0.000 0.443 35 C N -1.116 118.193 119.300 0.016 0.000 2.413 35 C HA 0.004 4.464 4.460 -0.000 0.000 0.276 35 C C 3.349 178.359 174.990 0.033 0.000 1.248 35 C CA 0.962 59.994 59.018 0.023 0.000 1.742 35 C CB -1.340 26.400 27.740 -0.001 0.000 2.017 35 C HN 0.697 nan 8.230 nan 0.000 0.481 36 A N -0.195 122.640 122.820 0.024 0.000 1.873 36 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 36 A C 1.968 179.582 177.584 0.049 0.000 1.186 36 A CA 1.638 53.690 52.037 0.025 0.000 0.616 36 A CB -0.610 18.396 19.000 0.010 0.000 0.823 36 A HN 0.479 nan 8.150 nan 0.000 0.442 37 I N -0.106 120.512 120.570 0.080 0.000 2.454 37 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 37 I C 2.185 178.355 176.117 0.088 0.000 1.156 37 I CA 1.688 63.047 61.300 0.097 0.000 1.433 37 I CB -0.046 38.041 38.000 0.145 0.000 1.082 37 I HN 0.203 nan 8.210 nan 0.000 0.432 38 S N -0.103 115.651 115.700 0.090 0.000 2.421 38 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 38 S C 1.948 176.581 174.600 0.055 0.000 1.035 38 S CA 0.777 59.024 58.200 0.078 0.000 0.953 38 S CB -0.214 63.040 63.200 0.090 0.000 0.810 38 S HN 0.383 nan 8.310 nan 0.000 0.497 39 I N 1.814 122.411 120.570 0.045 0.000 2.127 39 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 39 I C 2.086 178.224 176.117 0.035 0.000 1.075 39 I CA 1.269 62.589 61.300 0.033 0.000 1.334 39 I CB -0.358 37.655 38.000 0.022 0.000 1.040 39 I HN 0.219 nan 8.210 nan 0.000 0.405 40 L N 0.108 121.354 121.223 0.039 0.000 2.012 40 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 40 L C 2.684 179.582 176.870 0.047 0.000 1.073 40 L CA 1.707 56.571 54.840 0.041 0.000 0.748 40 L CB -1.319 40.768 42.059 0.046 0.000 0.891 40 L HN 0.365 nan 8.230 nan 0.000 0.431 41 G N 0.116 108.946 108.800 0.050 0.000 2.469 41 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 41 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 41 G C 1.536 176.460 174.900 0.040 0.000 1.150 41 G CA 0.728 45.855 45.100 0.046 0.000 0.763 41 G HN 0.361 nan 8.290 nan 0.000 0.561 42 K N 0.205 120.628 120.400 0.038 0.000 2.458 42 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 42 K C 0.680 177.299 176.600 0.032 0.000 1.024 42 K CA 0.465 56.773 56.287 0.035 0.000 1.108 42 K CB 0.400 32.922 32.500 0.036 0.000 0.846 42 K HN 0.129 nan 8.250 nan 0.000 0.518 43 S N 0.740 116.460 115.700 0.033 0.000 3.812 43 S HA -0.106 4.364 4.470 -0.000 0.000 0.341 43 S C 0.559 175.174 174.600 0.025 0.000 1.057 43 S CA 0.157 58.375 58.200 0.030 0.000 1.015 43 S CB -1.657 61.561 63.200 0.029 0.000 0.893 43 S HN 0.358 nan 8.310 nan 0.000 0.476 44 L N -0.869 120.368 121.223 0.024 0.000 2.554 44 L HA 0.380 4.720 4.340 -0.000 0.000 0.225 44 L C 1.047 177.926 176.870 0.016 0.000 1.104 44 L CA 0.870 55.723 54.840 0.021 0.000 0.866 44 L CB 0.127 42.199 42.059 0.021 0.000 1.047 44 L HN 0.559 nan 8.230 nan 0.000 0.468 45 A N -0.181 122.647 122.820 0.014 0.000 2.355 45 A HA 0.397 4.717 4.320 -0.000 0.000 0.317 45 A C -0.082 177.506 177.584 0.008 0.000 1.094 45 A CA -0.587 51.456 52.037 0.009 0.000 0.764 45 A CB 0.827 19.830 19.000 0.005 0.000 1.230 45 A HN 0.207 nan 8.150 nan 0.000 0.448 46 D N 1.064 121.467 120.400 0.006 0.000 2.317 46 D HA -0.000 4.640 4.640 -0.000 0.000 0.211 46 D C 0.448 176.747 176.300 -0.002 0.000 0.966 46 D CA 1.074 55.076 54.000 0.003 0.000 0.876 46 D CB 0.315 41.117 40.800 0.003 0.000 0.927 46 D HN 0.661 nan 8.370 nan 0.000 0.519 47 E N -0.437 119.760 120.200 -0.004 0.000 2.291 47 E HA 0.420 4.770 4.350 -0.000 0.000 0.276 47 E C -1.959 174.634 176.600 -0.012 0.000 0.896 47 E CA -0.924 55.470 56.400 -0.010 0.000 0.774 47 E CB 1.587 31.280 29.700 -0.013 0.000 1.227 47 E HN 0.037 nan 8.360 nan 0.000 0.413 48 L N 3.602 124.815 121.223 -0.016 0.000 2.329 48 L HA 0.877 5.217 4.340 -0.000 0.000 0.279 48 L C -1.489 175.360 176.870 -0.034 0.000 1.014 48 L CA -0.286 54.542 54.840 -0.020 0.000 0.814 48 L CB 1.699 43.750 42.059 -0.014 0.000 1.257 48 L HN 0.622 nan 8.230 nan 0.000 0.424 49 A N 5.913 128.707 122.820 -0.043 0.000 2.374 49 A HA 0.726 5.046 4.320 -0.000 0.000 0.305 49 A C -1.517 176.018 177.584 -0.081 0.000 1.053 49 A CA -0.565 51.433 52.037 -0.064 0.000 0.726 49 A CB 1.062 20.020 19.000 -0.069 0.000 1.229 49 A HN 0.660 nan 8.150 nan 0.000 0.431 50 L N 2.918 124.082 121.223 -0.097 0.000 2.296 50 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 50 L C -0.883 175.886 176.870 -0.168 0.000 1.023 50 L CA -0.879 53.895 54.840 -0.110 0.000 0.812 50 L CB 1.558 43.563 42.059 -0.089 0.000 1.223 50 L HN 0.428 nan 8.230 nan 0.000 0.421 51 V N 2.409 122.194 119.914 -0.216 0.000 2.409 51 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 51 V C -0.632 175.324 176.094 -0.230 0.000 1.020 51 V CA -0.401 61.696 62.300 -0.340 0.000 0.848 51 V CB 1.990 33.382 31.823 -0.718 0.000 0.990 51 V HN 0.759 nan 8.190 nan 0.000 0.430 52 D N 2.000 122.301 120.400 -0.164 0.000 2.592 52 D HA 0.554 5.194 4.640 -0.000 0.000 0.263 52 D C 0.715 176.996 176.300 -0.032 0.000 1.132 52 D CA -0.268 53.688 54.000 -0.074 0.000 0.996 52 D CB 2.577 43.345 40.800 -0.053 0.000 1.442 52 D HN 0.274 nan 8.370 nan 0.000 0.486 53 V N -0.646 119.287 119.914 0.032 0.000 2.535 53 V HA 0.243 4.363 4.120 -0.000 0.000 0.246 53 V C 1.203 177.308 176.094 0.018 0.000 1.045 53 V CA 0.575 62.910 62.300 0.058 0.000 1.058 53 V CB -0.769 31.111 31.823 0.095 0.000 0.689 53 V HN 0.424 nan 8.190 nan 0.000 0.461 54 L N 1.998 123.224 121.223 0.005 0.000 2.400 54 L HA 0.152 4.492 4.340 -0.000 0.000 0.262 54 L C 1.721 178.581 176.870 -0.017 0.000 1.309 54 L CA 0.212 55.048 54.840 -0.006 0.000 1.186 54 L CB -0.735 41.319 42.059 -0.009 0.000 1.375 54 L HN 0.402 nan 8.230 nan 0.000 0.433 55 E N 0.647 120.838 120.200 -0.016 0.000 2.136 55 E HA -0.301 4.049 4.350 -0.000 0.000 0.208 55 E C 1.029 177.614 176.600 -0.025 0.000 1.035 55 E CA 2.029 58.415 56.400 -0.023 0.000 0.838 55 E CB 0.151 29.840 29.700 -0.018 0.000 0.748 55 E HN 0.683 nan 8.360 nan 0.000 0.459 56 D N -0.017 120.372 120.400 -0.019 0.000 2.097 56 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 56 D C 1.853 178.141 176.300 -0.021 0.000 0.984 56 D CA 1.196 55.185 54.000 -0.017 0.000 0.826 56 D CB -0.116 40.678 40.800 -0.011 0.000 0.973 56 D HN -0.019 nan 8.370 nan 0.000 0.460 57 K N 0.171 120.559 120.400 -0.021 0.000 2.362 57 K HA -0.073 4.247 4.320 -0.000 0.000 0.200 57 K C 1.702 178.282 176.600 -0.034 0.000 1.046 57 K CA 0.631 56.903 56.287 -0.025 0.000 0.952 57 K CB -0.268 32.217 32.500 -0.024 0.000 0.753 57 K HN 0.091 nan 8.250 nan 0.000 0.466 58 L N 0.881 122.080 121.223 -0.039 0.000 2.084 58 L HA 0.119 4.459 4.340 -0.000 0.000 0.202 58 L C 2.193 179.031 176.870 -0.053 0.000 1.074 58 L CA 1.689 56.498 54.840 -0.051 0.000 0.757 58 L CB -0.607 41.416 42.059 -0.059 0.000 0.918 58 L HN 0.222 nan 8.230 nan 0.000 0.444 59 K N -0.878 119.494 120.400 -0.047 0.000 2.211 59 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 59 K C 1.708 178.276 176.600 -0.054 0.000 1.047 59 K CA 1.410 57.669 56.287 -0.047 0.000 0.935 59 K CB -0.386 32.093 32.500 -0.035 0.000 0.728 59 K HN 0.484 nan 8.250 nan 0.000 0.452 60 G N -0.206 108.566 108.800 -0.046 0.000 2.744 60 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.211 60 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.211 60 G C 1.092 175.956 174.900 -0.059 0.000 1.146 60 G CA -0.094 44.977 45.100 -0.048 0.000 0.787 60 G HN 0.206 nan 8.290 nan 0.000 0.534 61 E N 0.016 120.183 120.200 -0.054 0.000 2.127 61 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 61 E C 2.299 178.859 176.600 -0.067 0.000 0.964 61 E CA -0.066 56.303 56.400 -0.050 0.000 0.832 61 E CB -0.321 29.355 29.700 -0.040 0.000 0.790 61 E HN 0.335 nan 8.360 nan 0.000 0.465 62 M N 0.432 119.989 119.600 -0.072 0.000 2.088 62 M HA -0.232 4.248 4.480 -0.000 0.000 0.256 62 M C 2.221 178.446 176.300 -0.124 0.000 1.071 62 M CA 1.637 56.888 55.300 -0.082 0.000 1.097 62 M CB -0.185 32.370 32.600 -0.075 0.000 1.315 62 M HN 0.087 nan 8.290 nan 0.000 0.406 63 M N -0.508 118.998 119.600 -0.157 0.000 2.229 63 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 63 M C 1.504 177.505 176.300 -0.498 0.000 1.063 63 M CA 1.611 56.736 55.300 -0.291 0.000 1.114 63 M CB -0.460 32.003 32.600 -0.228 0.000 1.387 63 M HN 0.281 nan 8.290 nan 0.000 0.420 64 D N 0.330 120.563 120.400 -0.279 0.000 2.162 64 D HA -0.053 4.587 4.640 -0.000 0.000 0.203 64 D C 1.815 178.043 176.300 -0.119 0.000 0.967 64 D CA 1.029 54.905 54.000 -0.208 0.000 0.840 64 D CB 0.071 40.831 40.800 -0.067 0.000 0.972 64 D HN 0.288 nan 8.370 nan 0.000 0.482 65 L N -0.090 121.082 121.223 -0.087 0.000 2.313 65 L HA -0.020 4.320 4.340 -0.000 0.000 0.214 65 L C 2.458 179.308 176.870 -0.033 0.000 1.119 65 L CA 0.500 55.325 54.840 -0.025 0.000 0.809 65 L CB -0.287 41.762 42.059 -0.017 0.000 0.933 65 L HN 0.040 nan 8.230 nan 0.000 0.449 66 Q N -0.318 119.421 119.800 -0.103 0.000 1.990 66 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 66 Q C 2.108 178.127 176.000 0.032 0.000 0.980 66 Q CA 1.642 57.408 55.803 -0.062 0.000 0.832 66 Q CB -0.181 28.502 28.738 -0.091 0.000 0.897 66 Q HN 0.595 nan 8.270 nan 0.000 0.427 67 H N -1.225 117.837 119.070 -0.012 0.000 2.431 67 H HA -0.133 4.423 4.556 0.000 0.000 0.297 67 H C 1.659 176.953 175.328 -0.056 0.000 1.115 67 H CA 0.460 56.495 56.048 -0.022 0.000 1.277 67 H CB -0.107 29.663 29.762 0.013 0.000 1.372 67 H HN 0.348 nan 8.280 nan 0.000 0.516 68 G N -0.557 108.318 108.800 0.124 0.000 3.124 68 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 68 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 68 G C 1.347 176.193 174.900 -0.089 0.000 1.181 68 G CA 0.155 45.309 45.100 0.090 0.000 0.803 68 G HN 0.220 nan 8.290 nan 0.000 0.529 69 S N 0.476 116.115 115.700 -0.103 0.000 2.374 69 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 69 S C 2.086 176.580 174.600 -0.178 0.000 1.037 69 S CA 1.176 59.320 58.200 -0.093 0.000 1.024 69 S CB -0.231 62.930 63.200 -0.065 0.000 0.861 69 S HN 0.385 nan 8.310 nan 0.000 0.456 70 L N 0.824 121.816 121.223 -0.385 0.000 2.551 70 L HA 0.033 4.373 4.340 -0.000 0.000 0.230 70 L C 0.768 177.409 176.870 -0.382 0.000 1.163 70 L CA 1.566 56.138 54.840 -0.447 0.000 0.826 70 L CB -0.651 41.037 42.059 -0.618 0.000 0.943 70 L HN 0.323 nan 8.230 nan 0.000 0.452 71 F N -1.753 118.207 119.950 0.016 0.000 2.682 71 F HA 0.334 4.861 4.527 0.000 0.000 0.308 71 F C 0.435 176.242 175.800 0.012 0.000 1.093 71 F CA -0.600 57.407 58.000 0.013 0.000 1.244 71 F CB 0.203 39.211 39.000 0.014 0.000 1.052 71 F HN -0.156 nan 8.300 nan 0.000 0.573 72 L N -0.227 121.072 121.223 0.126 0.000 2.341 72 L HA 0.455 4.795 4.340 -0.000 0.000 0.254 72 L C -0.418 176.477 176.870 0.042 0.000 1.040 72 L CA -0.772 54.122 54.840 0.090 0.000 0.837 72 L CB 2.245 44.354 42.059 0.084 0.000 1.425 72 L HN -0.143 nan 8.230 nan 0.000 0.414 73 Q N 0.449 120.271 119.800 0.036 0.000 2.470 73 Q HA 0.293 4.633 4.340 -0.000 0.000 0.389 73 Q C -1.096 174.913 176.000 0.016 0.000 0.888 73 Q CA -0.084 55.733 55.803 0.022 0.000 1.106 73 Q CB 1.314 30.067 28.738 0.026 0.000 1.368 73 Q HN 0.511 nan 8.270 nan 0.000 0.403 74 T N 1.024 115.584 114.554 0.010 0.000 3.418 74 T HA 0.162 4.512 4.350 -0.000 0.000 0.315 74 T C -1.981 172.717 174.700 -0.003 0.000 1.447 74 T CA -1.000 61.104 62.100 0.006 0.000 1.641 74 T CB 0.978 69.852 68.868 0.010 0.000 0.904 74 T HN 0.080 nan 8.240 nan 0.000 0.640 75 P HA -0.150 nan 4.420 nan 0.000 0.218 75 P C 0.384 177.676 177.300 -0.013 0.000 1.154 75 P CA 1.250 64.344 63.100 -0.010 0.000 0.872 75 P CB 0.355 32.050 31.700 -0.008 0.000 0.790 76 K N 0.139 120.531 120.400 -0.013 0.000 2.293 76 K HA 0.436 4.756 4.320 -0.000 0.000 0.267 76 K C -0.657 175.930 176.600 -0.021 0.000 1.010 76 K CA -0.479 55.797 56.287 -0.018 0.000 0.875 76 K CB 0.370 32.859 32.500 -0.018 0.000 1.106 76 K HN -0.082 nan 8.250 nan 0.000 0.450 77 I N 5.024 125.579 120.570 -0.025 0.000 2.474 77 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 77 I C -0.509 175.584 176.117 -0.041 0.000 1.005 77 I CA -1.182 60.099 61.300 -0.031 0.000 1.113 77 I CB 1.866 39.847 38.000 -0.030 0.000 1.289 77 I HN 0.370 nan 8.210 nan 0.000 0.436 78 V N 1.956 121.840 119.914 -0.049 0.000 3.216 78 V HA 1.024 5.144 4.120 -0.000 0.000 0.302 78 V C -1.066 174.984 176.094 -0.074 0.000 1.286 78 V CA -0.777 61.487 62.300 -0.059 0.000 1.048 78 V CB 1.840 33.627 31.823 -0.060 0.000 1.081 78 V HN 0.968 nan 8.190 nan 0.000 0.442 79 A N 1.222 123.993 122.820 -0.082 0.000 2.512 79 A HA 0.838 5.158 4.320 -0.000 0.000 0.294 79 A C -1.431 176.092 177.584 -0.102 0.000 1.054 79 A CA -0.061 51.918 52.037 -0.097 0.000 0.756 79 A CB 1.492 20.442 19.000 -0.083 0.000 1.293 79 A HN 1.205 nan 8.150 nan 0.000 0.395 80 D N 0.384 120.704 120.400 -0.134 0.000 2.655 80 D HA 0.415 5.055 4.640 -0.000 0.000 0.229 80 D C 0.742 176.944 176.300 -0.163 0.000 1.229 80 D CA -0.389 53.534 54.000 -0.127 0.000 0.807 80 D CB 1.748 42.475 40.800 -0.123 0.000 1.514 80 D HN 0.463 nan 8.370 nan 0.000 0.444 81 K N 1.268 121.604 120.400 -0.106 0.000 2.288 81 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 81 K C 0.108 176.676 176.600 -0.053 0.000 1.048 81 K CA 0.512 56.751 56.287 -0.080 0.000 0.956 81 K CB 0.166 32.656 32.500 -0.016 0.000 0.746 81 K HN 0.319 nan 8.250 nan 0.000 0.461 82 D N 0.048 120.419 120.400 -0.048 0.000 2.348 82 D HA -0.038 4.602 4.640 -0.000 0.000 0.253 82 D C -0.184 176.065 176.300 -0.085 0.000 1.161 82 D CA -0.109 53.895 54.000 0.005 0.000 0.876 82 D CB 0.535 41.326 40.800 -0.014 0.000 1.160 82 D HN 0.150 nan 8.370 nan 0.000 0.459 83 Y N 1.394 121.676 120.300 -0.029 0.000 2.619 83 Y HA -0.076 4.474 4.550 0.000 0.000 0.308 83 Y C 2.397 178.039 175.900 -0.431 0.000 1.192 83 Y CA 0.585 58.634 58.100 -0.085 0.000 1.319 83 Y CB -0.225 38.284 38.460 0.082 0.000 1.030 83 Y HN 0.428 nan 8.280 nan 0.000 0.517 84 S N -1.023 114.364 115.700 -0.522 0.000 2.474 84 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 84 S C 1.901 176.216 174.600 -0.475 0.000 0.997 84 S CA 1.092 58.757 58.200 -0.893 0.000 0.949 84 S CB -1.077 61.828 63.200 -0.493 0.000 0.766 84 S HN 0.320 nan 8.310 nan 0.000 0.517 85 V N 0.690 120.429 119.914 -0.291 0.000 2.970 85 V HA 0.051 4.171 4.120 -0.000 0.000 0.260 85 V C 2.193 178.198 176.094 -0.149 0.000 1.100 85 V CA 1.385 63.571 62.300 -0.191 0.000 1.122 85 V CB -1.864 29.864 31.823 -0.159 0.000 0.721 85 V HN 0.729 nan 8.190 nan 0.000 0.483 86 T N -1.195 113.274 114.554 -0.141 0.000 3.272 86 T HA 0.527 4.877 4.350 -0.000 0.000 0.250 86 T C 0.706 175.416 174.700 0.017 0.000 1.082 86 T CA 0.366 62.444 62.100 -0.037 0.000 0.968 86 T CB -0.502 68.395 68.868 0.048 0.000 1.015 86 T HN 0.847 nan 8.240 nan 0.000 0.563 87 A N 1.977 124.781 122.820 -0.028 0.000 2.451 87 A HA 0.480 4.800 4.320 -0.000 0.000 0.266 87 A C 0.902 178.512 177.584 0.043 0.000 1.119 87 A CA -0.509 51.561 52.037 0.056 0.000 0.786 87 A CB -0.398 18.612 19.000 0.017 0.000 1.061 87 A HN 0.499 nan 8.150 nan 0.000 0.503 88 N N 0.691 119.428 118.700 0.062 0.000 2.937 88 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 88 N C -0.064 175.461 175.510 0.024 0.000 1.069 88 N CA 1.134 54.208 53.050 0.039 0.000 0.822 88 N CB -1.529 36.977 38.487 0.032 0.000 1.122 88 N HN 0.611 nan 8.380 nan 0.000 0.554 89 S N 0.179 115.894 115.700 0.024 0.000 2.558 89 S HA 0.065 4.535 4.470 -0.000 0.000 0.288 89 S C 1.503 176.111 174.600 0.014 0.000 1.318 89 S CA 0.167 58.376 58.200 0.015 0.000 1.056 89 S CB 1.527 64.736 63.200 0.015 0.000 0.853 89 S HN 0.224 nan 8.310 nan 0.000 0.505 90 K N 1.687 122.092 120.400 0.009 0.000 2.242 90 K HA 0.290 4.610 4.320 -0.000 0.000 0.200 90 K C -0.150 176.454 176.600 0.006 0.000 1.050 90 K CA 0.697 56.990 56.287 0.010 0.000 0.981 90 K CB 0.247 32.754 32.500 0.011 0.000 0.795 90 K HN 0.524 nan 8.250 nan 0.000 0.477 91 I N 0.603 121.174 120.570 0.003 0.000 2.686 91 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 91 I C -1.377 174.736 176.117 -0.006 0.000 1.114 91 I CA -0.989 60.310 61.300 -0.002 0.000 1.038 91 I CB 2.581 40.579 38.000 -0.003 0.000 1.238 91 I HN -0.347 nan 8.210 nan 0.000 0.420 92 V N 6.366 126.274 119.914 -0.010 0.000 2.443 92 V HA 0.375 4.495 4.120 -0.000 0.000 0.293 92 V C -0.439 175.643 176.094 -0.020 0.000 1.021 92 V CA -0.728 61.563 62.300 -0.015 0.000 0.848 92 V CB 1.854 33.666 31.823 -0.017 0.000 0.998 92 V HN 0.364 nan 8.190 nan 0.000 0.424 93 V N 6.194 126.096 119.914 -0.019 0.000 2.318 93 V HA 0.338 4.458 4.120 -0.000 0.000 0.271 93 V C 0.086 176.168 176.094 -0.020 0.000 1.030 93 V CA -0.406 61.885 62.300 -0.015 0.000 0.844 93 V CB 1.659 33.475 31.823 -0.012 0.000 1.015 93 V HN 0.644 nan 8.190 nan 0.000 0.460 94 V N 4.916 124.821 119.914 -0.015 0.000 2.509 94 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 94 V C 1.008 177.130 176.094 0.047 0.000 1.047 94 V CA 0.393 62.676 62.300 -0.029 0.000 0.952 94 V CB 1.340 33.095 31.823 -0.114 0.000 0.988 94 V HN 1.015 nan 8.190 nan 0.000 0.469 95 T N 0.072 114.650 114.554 0.039 0.000 3.252 95 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 95 T C 0.369 175.110 174.700 0.069 0.000 0.897 95 T CA 0.469 62.603 62.100 0.057 0.000 0.905 95 T CB 0.149 69.021 68.868 0.006 0.000 1.202 95 T HN 0.875 nan 8.240 nan 0.000 0.592 96 A N 0.590 123.457 122.820 0.078 0.000 2.351 96 A HA 0.853 5.173 4.320 -0.000 0.000 0.257 96 A C 1.100 178.762 177.584 0.129 0.000 1.087 96 A CA 0.456 52.536 52.037 0.072 0.000 0.798 96 A CB -0.354 18.673 19.000 0.045 0.000 1.033 96 A HN 1.749 nan 8.150 nan 0.000 0.488 97 G N -1.272 107.585 108.800 0.094 0.000 2.331 97 G HA2 0.393 4.353 3.960 -0.000 0.000 0.479 97 G HA3 0.393 4.353 3.960 -0.000 0.000 0.479 97 G C -0.126 174.814 174.900 0.067 0.000 1.262 97 G CA 0.034 45.197 45.100 0.105 0.000 1.029 97 G HN 2.261 nan 8.290 nan 0.000 0.487 98 V N -0.734 119.219 119.914 0.065 0.000 2.881 98 V HA 0.829 4.949 4.120 -0.000 0.000 0.303 98 V C 0.653 176.775 176.094 0.046 0.000 1.070 98 V CA 0.403 62.732 62.300 0.047 0.000 1.074 98 V CB 1.232 33.082 31.823 0.044 0.000 1.012 98 V HN 1.422 nan 8.190 nan 0.000 0.482 99 R N 2.388 122.914 120.500 0.042 0.000 2.919 99 R HA 0.552 4.892 4.340 -0.000 0.000 0.260 99 R C -0.794 175.542 176.300 0.059 0.000 1.067 99 R CA -0.952 55.180 56.100 0.053 0.000 1.003 99 R CB 1.386 31.718 30.300 0.053 0.000 1.192 99 R HN 0.768 nan 8.270 nan 0.000 0.488 100 Q N 1.598 121.443 119.800 0.074 0.000 2.274 100 Q HA 0.028 4.368 4.340 -0.000 0.000 0.280 100 Q C -0.412 175.626 176.000 0.063 0.000 1.047 100 Q CA 0.328 56.174 55.803 0.072 0.000 0.907 100 Q CB 0.704 29.506 28.738 0.107 0.000 1.171 100 Q HN 0.381 nan 8.270 nan 0.000 0.381 101 Q N 1.329 121.153 119.800 0.039 0.000 2.417 101 Q HA 0.002 4.342 4.340 -0.000 0.000 0.241 101 Q C -0.241 175.767 176.000 0.013 0.000 1.008 101 Q CA -0.202 55.618 55.803 0.029 0.000 0.901 101 Q CB 0.605 29.353 28.738 0.018 0.000 1.259 101 Q HN 0.503 nan 8.270 nan 0.000 0.489 102 E N 0.126 120.331 120.200 0.010 0.000 2.491 102 E HA -0.030 4.320 4.350 -0.000 0.000 0.250 102 E C 0.359 176.923 176.600 -0.059 0.000 1.061 102 E CA 0.849 57.244 56.400 -0.008 0.000 0.942 102 E CB -0.329 29.370 29.700 -0.003 0.000 0.957 102 E HN 0.805 nan 8.360 nan 0.000 0.480 103 G N 4.354 113.079 108.800 -0.126 0.000 2.493 103 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.206 103 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.206 103 G C 0.265 175.009 174.900 -0.261 0.000 1.109 103 G CA -0.034 44.922 45.100 -0.241 0.000 0.689 103 G HN 0.660 nan 8.290 nan 0.000 0.516 104 E N 1.684 121.812 120.200 -0.121 0.000 3.048 104 E HA 0.237 4.587 4.350 -0.000 0.000 0.280 104 E C 0.584 177.165 176.600 -0.031 0.000 0.905 104 E CA 0.860 57.224 56.400 -0.060 0.000 0.977 104 E CB 0.189 29.884 29.700 -0.009 0.000 0.954 104 E HN 0.462 nan 8.360 nan 0.000 0.500 105 S N 2.639 118.344 115.700 0.007 0.000 2.610 105 S HA 0.211 4.681 4.470 -0.000 0.000 0.273 105 S C 1.017 175.676 174.600 0.098 0.000 1.274 105 S CA -0.501 57.753 58.200 0.090 0.000 1.023 105 S CB 0.832 64.073 63.200 0.067 0.000 0.962 105 S HN 0.617 nan 8.310 nan 0.000 0.523 106 R N 1.971 122.545 120.500 0.123 0.000 2.096 106 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 106 R C 1.837 178.167 176.300 0.050 0.000 1.139 106 R CA 1.726 57.871 56.100 0.075 0.000 0.952 106 R CB -0.732 29.596 30.300 0.046 0.000 0.854 106 R HN 0.610 nan 8.270 nan 0.000 0.436 107 L N 1.199 122.450 121.223 0.046 0.000 2.549 107 L HA -0.099 4.241 4.340 -0.000 0.000 0.230 107 L C 1.857 178.741 176.870 0.023 0.000 1.162 107 L CA 0.752 55.611 54.840 0.031 0.000 0.834 107 L CB -0.525 41.553 42.059 0.031 0.000 0.947 107 L HN 0.281 nan 8.230 nan 0.000 0.452 108 N N 0.266 118.981 118.700 0.025 0.000 2.314 108 N HA 0.045 4.785 4.740 -0.000 0.000 0.200 108 N C 1.126 176.647 175.510 0.018 0.000 1.135 108 N CA 0.105 53.166 53.050 0.017 0.000 0.835 108 N CB 0.398 38.893 38.487 0.014 0.000 0.989 108 N HN 0.435 nan 8.380 nan 0.000 0.478 109 L N -0.511 120.723 121.223 0.020 0.000 2.664 109 L HA 0.121 4.461 4.340 -0.000 0.000 0.233 109 L C 2.077 178.952 176.870 0.008 0.000 1.113 109 L CA -0.046 54.805 54.840 0.018 0.000 0.896 109 L CB 0.022 42.095 42.059 0.023 0.000 1.163 109 L HN -0.071 nan 8.230 nan 0.000 0.497 110 V N 0.548 120.464 119.914 0.004 0.000 2.220 110 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 110 V C 2.648 178.750 176.094 0.013 0.000 1.056 110 V CA 2.139 64.439 62.300 -0.001 0.000 1.016 110 V CB -0.044 31.784 31.823 0.008 0.000 0.639 110 V HN 0.485 nan 8.190 nan 0.000 0.446 111 Q N -0.251 119.562 119.800 0.020 0.000 1.998 111 Q HA -0.262 4.078 4.340 -0.000 0.000 0.209 111 Q C 2.369 178.391 176.000 0.036 0.000 1.002 111 Q CA 2.579 58.400 55.803 0.030 0.000 0.858 111 Q CB -0.629 28.123 28.738 0.024 0.000 0.932 111 Q HN 0.646 nan 8.270 nan 0.000 0.416 112 R N -0.108 120.412 120.500 0.033 0.000 2.073 112 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 112 R C 1.949 178.285 176.300 0.059 0.000 1.134 112 R CA 1.310 57.437 56.100 0.044 0.000 0.952 112 R CB -0.191 30.133 30.300 0.039 0.000 0.850 112 R HN 0.251 nan 8.270 nan 0.000 0.433 113 N N -0.075 118.649 118.700 0.040 0.000 2.354 113 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 113 N C 1.666 177.199 175.510 0.039 0.000 1.021 113 N CA 0.579 53.657 53.050 0.045 0.000 0.887 113 N CB 0.050 38.516 38.487 -0.036 0.000 0.974 113 N HN -0.017 nan 8.380 nan 0.000 0.437 114 V N 1.077 120.994 119.914 0.005 0.000 2.343 114 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 114 V C 1.771 177.931 176.094 0.110 0.000 1.051 114 V CA 1.512 63.832 62.300 0.034 0.000 1.036 114 V CB -0.611 31.243 31.823 0.051 0.000 0.654 114 V HN 0.388 nan 8.190 nan 0.000 0.451 115 N N -0.392 118.371 118.700 0.105 0.000 2.223 115 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 115 N C 1.731 177.341 175.510 0.167 0.000 1.016 115 N CA 1.084 54.202 53.050 0.113 0.000 0.863 115 N CB -0.068 38.470 38.487 0.085 0.000 0.983 115 N HN 0.301 nan 8.380 nan 0.000 0.429 116 V N 0.581 120.618 119.914 0.206 0.000 2.223 116 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 116 V C 1.663 177.906 176.094 0.248 0.000 1.045 116 V CA 1.668 64.126 62.300 0.264 0.000 1.000 116 V CB -0.642 31.361 31.823 0.300 0.000 0.635 116 V HN 0.241 nan 8.190 nan 0.000 0.445 117 F N 0.383 120.328 119.950 -0.008 0.000 2.333 117 F HA -0.110 4.417 4.527 0.000 0.000 0.300 117 F C 2.299 178.023 175.800 -0.127 0.000 1.083 117 F CA 1.381 59.329 58.000 -0.087 0.000 1.395 117 F CB -0.513 38.433 39.000 -0.090 0.000 1.056 117 F HN 0.071 nan 8.300 nan 0.000 0.529 118 K N -0.938 119.520 120.400 0.098 0.000 2.147 118 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 118 K C 1.988 178.603 176.600 0.025 0.000 1.049 118 K CA 1.375 57.665 56.287 0.005 0.000 0.936 118 K CB -0.292 32.230 32.500 0.037 0.000 0.722 118 K HN 0.280 nan 8.250 nan 0.000 0.446 119 F N 1.120 121.024 119.950 -0.076 0.000 2.220 119 F HA 0.039 4.566 4.527 -0.000 0.000 0.290 119 F C 1.597 177.267 175.800 -0.217 0.000 1.080 119 F CA 0.692 58.624 58.000 -0.113 0.000 1.318 119 F CB -0.250 38.714 39.000 -0.060 0.000 1.063 119 F HN -0.073 nan 8.300 nan 0.000 0.498 120 I N -1.550 118.527 120.570 -0.822 0.000 2.852 120 I HA -0.047 4.123 4.170 -0.000 0.000 0.264 120 I C 1.938 177.572 176.117 -0.805 0.000 1.179 120 I CA 0.716 61.324 61.300 -1.152 0.000 1.480 120 I CB -0.661 36.817 38.000 -0.869 0.000 1.111 120 I HN 0.046 nan 8.210 nan 0.000 0.441 121 I N 2.812 123.042 120.570 -0.566 0.000 2.163 121 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 121 I C -0.007 175.904 176.117 -0.342 0.000 1.085 121 I CA 1.787 62.841 61.300 -0.411 0.000 1.347 121 I CB -2.728 35.103 38.000 -0.281 0.000 1.044 121 I HN 0.282 nan 8.210 nan 0.000 0.408 122 P HA -0.093 nan 4.420 nan 0.000 0.231 122 P C 1.572 178.698 177.300 -0.290 0.000 1.168 122 P CA 1.031 63.979 63.100 -0.254 0.000 0.779 122 P CB -0.113 31.470 31.700 -0.195 0.000 0.844 123 Q N -0.622 118.924 119.800 -0.424 0.000 2.245 123 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 123 Q C 2.180 178.011 176.000 -0.282 0.000 0.955 123 Q CA 0.720 56.278 55.803 -0.409 0.000 0.870 123 Q CB -0.334 28.050 28.738 -0.589 0.000 0.945 123 Q HN 0.328 nan 8.270 nan 0.000 0.461 124 I N 0.435 120.813 120.570 -0.321 0.000 2.179 124 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 124 I C 2.333 178.404 176.117 -0.076 0.000 1.088 124 I CA 1.145 62.378 61.300 -0.112 0.000 1.357 124 I CB -0.205 37.715 38.000 -0.134 0.000 1.051 124 I HN 0.083 nan 8.210 nan 0.000 0.409 125 V N -1.403 118.431 119.914 -0.134 0.000 2.809 125 V HA -0.189 3.931 4.120 -0.000 0.000 0.256 125 V C 2.368 178.375 176.094 -0.145 0.000 1.080 125 V CA 1.540 63.773 62.300 -0.111 0.000 1.102 125 V CB -0.900 30.856 31.823 -0.111 0.000 0.705 125 V HN 0.376 nan 8.190 nan 0.000 0.475 126 K N -0.125 120.136 120.400 -0.233 0.000 2.044 126 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 126 K C 2.035 178.385 176.600 -0.417 0.000 1.049 126 K CA 2.544 58.596 56.287 -0.392 0.000 0.927 126 K CB -0.467 31.673 32.500 -0.599 0.000 0.713 126 K HN 0.628 nan 8.250 nan 0.000 0.443 127 Y N -0.368 119.915 120.300 -0.029 0.000 2.389 127 Y HA 0.100 4.650 4.550 -0.000 0.000 0.292 127 Y C 0.724 176.619 175.900 -0.009 0.000 1.117 127 Y CA 0.235 58.332 58.100 -0.006 0.000 1.195 127 Y CB 0.734 39.207 38.460 0.022 0.000 1.076 127 Y HN -0.048 nan 8.280 nan 0.000 0.548 128 S N 0.514 116.274 115.700 0.100 0.000 2.080 128 S HA 0.239 4.709 4.470 -0.000 0.000 0.162 128 S C -2.351 172.253 174.600 0.006 0.000 1.618 128 S CA -1.052 57.179 58.200 0.052 0.000 1.200 128 S CB 0.672 63.901 63.200 0.049 0.000 1.135 128 S HN 0.030 nan 8.310 nan 0.000 0.455 129 P HA -0.148 nan 4.420 nan 0.000 0.217 129 P C 0.514 177.803 177.300 -0.018 0.000 1.148 129 P CA 1.382 64.466 63.100 -0.026 0.000 0.828 129 P CB 0.074 31.760 31.700 -0.024 0.000 0.783 130 D N -0.861 119.537 120.400 -0.005 0.000 3.123 130 D HA 0.081 4.721 4.640 -0.000 0.000 0.305 130 D C -0.332 175.968 176.300 0.000 0.000 1.373 130 D CA -0.665 53.334 54.000 -0.001 0.000 0.889 130 D CB -0.827 39.980 40.800 0.011 0.000 1.070 130 D HN 0.123 nan 8.370 nan 0.000 0.494 131 C N -0.558 118.737 119.300 -0.009 0.000 2.345 131 C HA 0.755 5.215 4.460 -0.000 0.000 0.370 131 C C 0.609 175.589 174.990 -0.016 0.000 1.209 131 C CA -1.171 57.843 59.018 -0.007 0.000 2.133 131 C CB 0.207 27.945 27.740 -0.004 0.000 2.293 131 C HN 0.271 nan 8.230 nan 0.000 0.544 132 I N 1.193 121.757 120.570 -0.009 0.000 2.392 132 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 132 I C -0.037 176.072 176.117 -0.013 0.000 0.985 132 I CA -0.262 61.031 61.300 -0.012 0.000 1.221 132 I CB 1.125 39.125 38.000 0.000 0.000 1.366 132 I HN 0.563 nan 8.210 nan 0.000 0.467 133 I N 6.529 127.090 120.570 -0.015 0.000 2.437 133 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 133 I C -0.466 175.647 176.117 -0.007 0.000 0.984 133 I CA -0.412 60.878 61.300 -0.016 0.000 1.214 133 I CB 1.420 39.407 38.000 -0.021 0.000 1.365 133 I HN 0.351 nan 8.210 nan 0.000 0.469 134 I N 6.238 126.804 120.570 -0.006 0.000 2.404 134 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 134 I C -0.704 175.427 176.117 0.023 0.000 0.992 134 I CA -0.858 60.443 61.300 0.002 0.000 1.149 134 I CB 1.744 39.740 38.000 -0.007 0.000 1.315 134 I HN 0.116 nan 8.210 nan 0.000 0.446 135 V N 6.899 126.838 119.914 0.042 0.000 2.398 135 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 135 V C 0.462 176.596 176.094 0.068 0.000 1.026 135 V CA -0.327 62.035 62.300 0.104 0.000 0.868 135 V CB 1.666 33.554 31.823 0.108 0.000 0.982 135 V HN 0.665 nan 8.190 nan 0.000 0.443 136 V N 1.844 121.815 119.914 0.094 0.000 3.371 136 V HA 0.075 4.195 4.120 -0.000 0.000 0.246 136 V C 1.106 177.243 176.094 0.073 0.000 1.303 136 V CA 0.329 62.660 62.300 0.051 0.000 1.156 136 V CB 0.855 32.694 31.823 0.026 0.000 0.929 136 V HN 0.801 nan 8.190 nan 0.000 0.459 137 S N 2.119 117.897 115.700 0.130 0.000 2.561 137 S HA 0.048 4.518 4.470 -0.000 0.000 0.294 137 S C 0.296 174.904 174.600 0.013 0.000 1.294 137 S CA 0.262 58.527 58.200 0.108 0.000 1.055 137 S CB 0.094 63.440 63.200 0.243 0.000 0.819 137 S HN 0.446 nan 8.310 nan 0.000 0.503 138 N N 2.261 120.972 118.700 0.019 0.000 2.405 138 N HA 0.293 5.033 4.740 -0.000 0.000 0.269 138 N C -2.678 172.806 175.510 -0.043 0.000 1.249 138 N CA -1.411 51.651 53.050 0.019 0.000 0.974 138 N CB -0.325 38.199 38.487 0.061 0.000 1.204 138 N HN 0.245 nan 8.380 nan 0.000 0.565 139 P HA -0.186 nan 4.420 nan 0.000 0.078 139 P C 0.988 178.272 177.300 -0.027 0.000 0.726 139 P CA 0.549 63.647 63.100 -0.003 0.000 1.045 139 P CB -0.259 31.432 31.700 -0.014 0.000 1.739 140 V N 2.630 122.565 119.914 0.036 0.000 2.307 140 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 140 V C 1.839 177.950 176.094 0.029 0.000 1.045 140 V CA 2.344 64.662 62.300 0.030 0.000 1.024 140 V CB -0.285 31.591 31.823 0.089 0.000 0.651 140 V HN 0.364 nan 8.190 nan 0.000 0.449 141 D N -0.487 119.967 120.400 0.090 0.000 2.194 141 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 141 D C 2.048 178.443 176.300 0.158 0.000 0.964 141 D CA 1.363 55.448 54.000 0.141 0.000 0.846 141 D CB 0.117 41.028 40.800 0.185 0.000 0.962 141 D HN 0.490 nan 8.370 nan 0.000 0.490 142 I N 0.766 121.404 120.570 0.113 0.000 2.353 142 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 142 I C 2.396 178.590 176.117 0.129 0.000 1.119 142 I CA 0.699 62.082 61.300 0.138 0.000 1.417 142 I CB 0.130 38.177 38.000 0.079 0.000 1.078 142 I HN -0.085 nan 8.210 nan 0.000 0.421 143 L N -0.948 120.253 121.223 -0.038 0.000 2.249 143 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 143 L C 2.425 179.207 176.870 -0.146 0.000 1.090 143 L CA 0.798 55.517 54.840 -0.203 0.000 0.802 143 L CB -0.588 41.115 42.059 -0.594 0.000 0.947 143 L HN 0.135 nan 8.230 nan 0.000 0.453 144 T N -0.705 113.755 114.554 -0.158 0.000 2.721 144 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 144 T C 1.620 175.955 174.700 -0.608 0.000 1.038 144 T CA 1.959 63.857 62.100 -0.338 0.000 1.145 144 T CB -0.328 68.309 68.868 -0.385 0.000 0.858 144 T HN 0.389 nan 8.240 nan 0.000 0.459 145 Y N 1.454 121.459 120.300 -0.493 0.000 2.184 145 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 145 Y C 2.223 178.223 175.900 0.166 0.000 1.129 145 Y CA 0.641 58.705 58.100 -0.061 0.000 1.144 145 Y CB -0.511 38.169 38.460 0.367 0.000 0.995 145 Y HN -0.014 nan 8.280 nan 0.000 0.513 146 V N -0.067 119.874 119.914 0.045 0.000 2.392 146 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 146 V C 2.250 178.241 176.094 -0.172 0.000 1.059 146 V CA 2.403 64.643 62.300 -0.099 0.000 1.051 146 V CB -1.198 30.612 31.823 -0.022 0.000 0.658 146 V HN 0.499 nan 8.190 nan 0.000 0.455 147 T N -1.393 113.136 114.554 -0.042 0.000 2.777 147 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 147 T C 1.454 176.146 174.700 -0.014 0.000 1.040 147 T CA 1.602 63.715 62.100 0.020 0.000 1.141 147 T CB -0.364 68.566 68.868 0.102 0.000 0.868 147 T HN 0.696 nan 8.240 nan 0.000 0.444 148 W N 2.726 123.888 121.300 -0.230 0.000 2.321 148 W HA -0.122 4.538 4.660 -0.000 0.000 0.306 148 W C 1.829 178.268 176.519 -0.133 0.000 1.217 148 W CA 1.097 58.352 57.345 -0.149 0.000 1.257 148 W CB -0.234 29.182 29.460 -0.074 0.000 1.145 148 W HN -0.005 nan 8.180 nan 0.000 0.509 149 K N 0.060 120.271 120.400 -0.313 0.000 1.995 149 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 149 K C 2.225 178.640 176.600 -0.309 0.000 1.041 149 K CA 1.759 57.795 56.287 -0.417 0.000 0.942 149 K CB -1.419 30.951 32.500 -0.217 0.000 0.731 149 K HN 0.261 nan 8.250 nan 0.000 0.439 150 L N 1.814 122.816 121.223 -0.369 0.000 2.013 150 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 150 L C 2.700 179.446 176.870 -0.208 0.000 1.073 150 L CA 1.980 56.634 54.840 -0.311 0.000 0.753 150 L CB -1.143 40.702 42.059 -0.356 0.000 0.890 150 L HN 0.247 nan 8.230 nan 0.000 0.432 151 S N 0.389 115.985 115.700 -0.173 0.000 2.365 151 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 151 S C 1.548 176.079 174.600 -0.116 0.000 1.039 151 S CA 0.758 58.881 58.200 -0.127 0.000 1.033 151 S CB -1.130 62.027 63.200 -0.072 0.000 0.887 151 S HN 0.663 nan 8.310 nan 0.000 0.447 152 G N 1.428 110.147 108.800 -0.135 0.000 2.385 152 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.294 152 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.294 152 G C -0.466 174.398 174.900 -0.059 0.000 1.070 152 G CA 0.407 45.429 45.100 -0.130 0.000 1.172 152 G HN 0.605 nan 8.290 nan 0.000 0.516 153 L N 0.167 121.394 121.223 0.007 0.000 2.333 153 L HA 0.547 4.887 4.340 -0.000 0.000 0.263 153 L C -1.754 175.233 176.870 0.196 0.000 1.014 153 L CA -2.572 52.306 54.840 0.064 0.000 0.820 153 L CB 2.115 44.203 42.059 0.048 0.000 1.352 153 L HN 0.025 nan 8.230 nan 0.000 0.421 154 P HA 0.011 nan 4.420 nan 0.000 0.271 154 P C 0.005 177.413 177.300 0.180 0.000 1.233 154 P CA -0.080 63.104 63.100 0.141 0.000 0.795 154 P CB 0.607 32.244 31.700 -0.104 0.000 0.936 155 K N 0.149 120.633 120.400 0.139 0.000 2.167 155 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 155 K C 1.692 178.288 176.600 -0.007 0.000 1.052 155 K CA 0.935 57.175 56.287 -0.079 0.000 0.956 155 K CB -0.288 32.138 32.500 -0.124 0.000 0.735 155 K HN 0.680 nan 8.250 nan 0.000 0.451 156 H N -0.829 118.253 119.070 0.019 0.000 2.543 156 H HA 0.130 4.686 4.556 -0.000 0.000 0.269 156 H C 0.547 175.896 175.328 0.035 0.000 1.005 156 H CA 0.205 56.264 56.048 0.018 0.000 1.146 156 H CB 0.248 30.019 29.762 0.014 0.000 1.353 156 H HN -0.018 nan 8.280 nan 0.000 0.595 157 R N 0.916 121.272 120.500 -0.240 0.000 2.629 157 R HA 0.291 4.631 4.340 -0.000 0.000 0.408 157 R C -0.871 175.405 176.300 -0.041 0.000 1.057 157 R CA -0.087 55.916 56.100 -0.161 0.000 1.119 157 R CB 1.611 31.758 30.300 -0.255 0.000 1.403 157 R HN 0.032 nan 8.270 nan 0.000 0.576 158 V N 2.268 122.182 119.914 -0.000 0.000 2.488 158 V HA 0.491 4.611 4.120 -0.000 0.000 0.293 158 V C -0.452 175.660 176.094 0.031 0.000 1.027 158 V CA -0.662 61.648 62.300 0.018 0.000 0.862 158 V CB 2.241 34.090 31.823 0.044 0.000 1.008 158 V HN 0.106 nan 8.190 nan 0.000 0.428 159 I N 3.371 123.951 120.570 0.017 0.000 2.466 159 I HA 0.642 4.812 4.170 -0.000 0.000 0.289 159 I C 0.755 176.887 176.117 0.024 0.000 1.026 159 I CA -0.621 60.702 61.300 0.039 0.000 1.078 159 I CB 2.167 40.181 38.000 0.024 0.000 1.249 159 I HN 0.676 nan 8.210 nan 0.000 0.429 160 G N 2.662 111.495 108.800 0.054 0.000 2.370 160 G HA2 0.276 4.236 3.960 -0.000 0.000 0.272 160 G HA3 0.276 4.236 3.960 -0.000 0.000 0.272 160 G C 0.932 175.842 174.900 0.016 0.000 1.208 160 G CA -0.362 44.761 45.100 0.039 0.000 0.856 160 G HN 0.792 nan 8.290 nan 0.000 0.500 161 S N 1.956 117.645 115.700 -0.019 0.000 2.440 161 S HA 0.023 4.493 4.470 -0.000 0.000 0.240 161 S C 1.957 176.494 174.600 -0.104 0.000 1.014 161 S CA 0.681 58.844 58.200 -0.062 0.000 0.980 161 S CB -0.816 62.330 63.200 -0.091 0.000 0.775 161 S HN 2.073 nan 8.310 nan 0.000 0.499 162 G N 0.609 109.358 108.800 -0.085 0.000 2.578 162 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.275 162 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.275 162 G C 0.300 175.147 174.900 -0.087 0.000 1.271 162 G CA 0.074 45.160 45.100 -0.022 0.000 0.941 162 G HN 0.819 nan 8.290 nan 0.000 0.564 163 C N 0.983 120.305 119.300 0.036 0.000 2.492 163 C HA 0.336 4.796 4.460 -0.000 0.000 0.317 163 C C 2.058 177.083 174.990 0.058 0.000 1.347 163 C CA 0.314 59.376 59.018 0.073 0.000 1.759 163 C CB -2.097 25.705 27.740 0.103 0.000 2.127 163 C HN 0.695 nan 8.230 nan 0.000 0.579 164 N N 1.106 119.830 118.700 0.040 0.000 2.080 164 N HA -0.152 4.588 4.740 -0.000 0.000 0.189 164 N C 1.912 177.439 175.510 0.028 0.000 1.036 164 N CA 1.105 54.188 53.050 0.055 0.000 0.846 164 N CB -0.001 38.534 38.487 0.081 0.000 1.015 164 N HN 0.469 nan 8.380 nan 0.000 0.423 165 L N 1.718 122.942 121.223 0.002 0.000 2.017 165 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 165 L C 1.159 178.077 176.870 0.080 0.000 1.073 165 L CA 1.963 56.820 54.840 0.028 0.000 0.745 165 L CB -0.910 41.152 42.059 0.004 0.000 0.894 165 L HN 0.155 nan 8.230 nan 0.000 0.432 166 D N -0.675 119.795 120.400 0.116 0.000 2.149 166 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 166 D C 2.064 178.427 176.300 0.104 0.000 1.001 166 D CA 1.758 55.841 54.000 0.138 0.000 0.849 166 D CB -0.231 40.657 40.800 0.146 0.000 0.939 166 D HN 0.367 nan 8.370 nan 0.000 0.449 167 S N -0.408 115.320 115.700 0.047 0.000 2.453 167 S HA 0.049 4.519 4.470 -0.000 0.000 0.231 167 S C 1.917 176.542 174.600 0.041 0.000 1.005 167 S CA 0.649 58.850 58.200 0.002 0.000 0.949 167 S CB 0.046 63.170 63.200 -0.126 0.000 0.774 167 S HN 0.384 nan 8.310 nan 0.000 0.510 168 A N 1.831 124.679 122.820 0.046 0.000 1.911 168 A HA 0.131 4.451 4.320 -0.000 0.000 0.212 168 A C 2.025 179.685 177.584 0.128 0.000 1.189 168 A CA 0.354 52.418 52.037 0.045 0.000 0.639 168 A CB -0.319 18.693 19.000 0.020 0.000 0.839 168 A HN 0.308 nan 8.150 nan 0.000 0.449 169 R N -1.583 119.012 120.500 0.159 0.000 2.140 169 R HA -0.219 4.121 4.340 -0.000 0.000 0.250 169 R C 1.940 178.397 176.300 0.262 0.000 1.150 169 R CA 2.073 58.310 56.100 0.229 0.000 0.966 169 R CB -0.510 29.910 30.300 0.200 0.000 0.869 169 R HN 0.643 nan 8.270 nan 0.000 0.445 170 F N 0.965 120.956 119.950 0.068 0.000 2.098 170 F HA -0.106 4.421 4.527 -0.000 0.000 0.294 170 F C 2.270 178.092 175.800 0.037 0.000 1.107 170 F CA 1.184 59.216 58.000 0.054 0.000 1.234 170 F CB 0.044 39.044 39.000 -0.000 0.000 1.002 170 F HN -0.195 nan 8.300 nan 0.000 0.472 171 R N -1.089 119.433 120.500 0.037 0.000 2.241 171 R HA -0.212 4.128 4.340 -0.000 0.000 0.224 171 R C 1.792 178.036 176.300 -0.093 0.000 1.101 171 R CA 1.391 57.427 56.100 -0.106 0.000 0.995 171 R CB -0.592 29.653 30.300 -0.092 0.000 0.870 171 R HN 0.500 nan 8.270 nan 0.000 0.463 172 Y N 0.683 120.908 120.300 -0.125 0.000 2.347 172 Y HA 0.049 4.599 4.550 0.000 0.000 0.294 172 Y C 1.552 177.383 175.900 -0.115 0.000 1.117 172 Y CA 0.833 58.861 58.100 -0.119 0.000 1.184 172 Y CB -0.010 38.405 38.460 -0.075 0.000 1.047 172 Y HN -0.119 nan 8.280 nan 0.000 0.546 173 L N -0.463 120.467 121.223 -0.489 0.000 2.044 173 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 173 L C 2.651 179.293 176.870 -0.381 0.000 1.075 173 L CA 1.543 56.090 54.840 -0.487 0.000 0.747 173 L CB -0.676 41.222 42.059 -0.269 0.000 0.903 173 L HN 0.264 nan 8.230 nan 0.000 0.435 174 M N 0.298 119.686 119.600 -0.353 0.000 2.113 174 M HA -0.314 4.166 4.480 -0.000 0.000 0.255 174 M C 2.423 178.617 176.300 -0.177 0.000 1.073 174 M CA 2.400 57.571 55.300 -0.214 0.000 1.091 174 M CB -0.191 32.283 32.600 -0.210 0.000 1.309 174 M HN 0.338 nan 8.290 nan 0.000 0.407 175 A N -0.070 122.633 122.820 -0.196 0.000 1.908 175 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 175 A C 1.848 179.346 177.584 -0.144 0.000 1.181 175 A CA 1.885 53.838 52.037 -0.140 0.000 0.627 175 A CB -0.753 18.182 19.000 -0.110 0.000 0.818 175 A HN 0.576 nan 8.150 nan 0.000 0.445 176 E N 0.015 120.071 120.200 -0.240 0.000 2.023 176 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 176 E C 1.895 178.400 176.600 -0.158 0.000 1.003 176 E CA 1.529 57.807 56.400 -0.203 0.000 0.809 176 E CB -0.545 28.977 29.700 -0.297 0.000 0.755 176 E HN 0.457 nan 8.360 nan 0.000 0.449 177 K N 0.593 120.875 120.400 -0.197 0.000 2.108 177 K HA -0.173 4.147 4.320 -0.000 0.000 0.219 177 K C 2.141 178.675 176.600 -0.110 0.000 1.054 177 K CA 1.540 57.718 56.287 -0.180 0.000 0.945 177 K CB -0.552 31.799 32.500 -0.250 0.000 0.728 177 K HN 0.129 nan 8.250 nan 0.000 0.462 178 L N -2.504 118.670 121.223 -0.082 0.000 2.416 178 L HA 0.177 4.517 4.340 -0.000 0.000 0.216 178 L C 1.194 178.046 176.870 -0.029 0.000 1.098 178 L CA 0.366 55.183 54.840 -0.037 0.000 0.840 178 L CB 0.020 42.073 42.059 -0.010 0.000 0.981 178 L HN 0.552 nan 8.230 nan 0.000 0.462 179 G N 1.740 110.518 108.800 -0.038 0.000 2.176 179 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 179 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 179 G C 0.277 175.180 174.900 0.006 0.000 1.024 179 G CA 0.767 45.857 45.100 -0.017 0.000 0.755 179 G HN 0.478 nan 8.290 nan 0.000 0.507 180 I N -3.789 116.786 120.570 0.007 0.000 3.619 180 I HA 0.890 5.060 4.170 -0.000 0.000 0.284 180 I C 0.437 176.591 176.117 0.061 0.000 1.240 180 I CA -1.654 59.669 61.300 0.037 0.000 1.016 180 I CB 1.205 39.222 38.000 0.029 0.000 1.374 180 I HN 0.063 nan 8.210 nan 0.000 0.553 181 H N 0.583 119.644 119.070 -0.015 0.000 2.467 181 H HA 0.420 4.976 4.556 0.000 0.000 0.331 181 H C -2.239 173.067 175.328 -0.036 0.000 1.120 181 H CA -1.755 54.287 56.048 -0.011 0.000 1.270 181 H CB 1.762 31.518 29.762 -0.011 0.000 1.466 181 H HN 0.263 nan 8.280 nan 0.000 0.504 182 P HA -0.186 nan 4.420 nan 0.000 0.221 182 P C 1.369 178.559 177.300 -0.183 0.000 1.145 182 P CA 1.651 64.589 63.100 -0.271 0.000 0.795 182 P CB 0.097 31.634 31.700 -0.271 0.000 0.775 183 S N -1.546 114.168 115.700 0.022 0.000 2.383 183 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 183 S C 1.914 176.453 174.600 -0.101 0.000 1.030 183 S CA 1.781 60.025 58.200 0.073 0.000 1.002 183 S CB -1.329 62.022 63.200 0.251 0.000 0.829 183 S HN 0.045 nan 8.310 nan 0.000 0.467 184 S N 0.351 116.003 115.700 -0.080 0.000 2.548 184 S HA 0.264 4.734 4.470 -0.000 0.000 0.215 184 S C 0.488 174.910 174.600 -0.297 0.000 0.976 184 S CA 0.006 58.132 58.200 -0.123 0.000 0.908 184 S CB -0.367 62.841 63.200 0.013 0.000 0.781 184 S HN 0.676 nan 8.310 nan 0.000 0.519 185 C N 2.279 121.363 119.300 -0.360 0.000 2.350 185 C HA 0.673 5.133 4.460 -0.000 0.000 0.348 185 C C 0.169 174.827 174.990 -0.554 0.000 1.260 185 C CA -1.174 57.651 59.018 -0.322 0.000 1.966 185 C CB -0.533 27.107 27.740 -0.166 0.000 2.380 185 C HN 0.482 nan 8.230 nan 0.000 0.535 186 H N -0.193 118.884 119.070 0.011 0.000 2.670 186 H HA 0.837 5.393 4.556 -0.000 0.000 0.361 186 H C 0.370 175.719 175.328 0.035 0.000 1.169 186 H CA 0.438 56.484 56.048 -0.004 0.000 1.198 186 H CB 1.767 31.579 29.762 0.083 0.000 1.700 186 H HN 1.207 nan 8.280 nan 0.000 0.542 187 G N 0.257 109.084 108.800 0.046 0.000 2.318 187 G HA2 0.197 4.157 3.960 -0.000 0.000 0.302 187 G HA3 0.197 4.157 3.960 -0.000 0.000 0.302 187 G C -2.288 172.509 174.900 -0.173 0.000 1.633 187 G CA -1.214 43.994 45.100 0.180 0.000 0.965 187 G HN 0.424 nan 8.290 nan 0.000 0.698 188 W N 0.971 122.193 121.300 -0.131 0.000 2.785 188 W HA 0.747 5.407 4.660 -0.000 0.000 0.333 188 W C -0.168 176.069 176.519 -0.471 0.000 1.062 188 W CA -1.016 56.193 57.345 -0.225 0.000 1.233 188 W CB 1.816 31.180 29.460 -0.160 0.000 1.413 188 W HN 0.370 nan 8.180 nan 0.000 0.489 189 I N 5.051 125.511 120.570 -0.183 0.000 2.355 189 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 189 I C -0.226 175.853 176.117 -0.064 0.000 0.999 189 I CA -0.747 60.390 61.300 -0.272 0.000 1.163 189 I CB 0.258 38.083 38.000 -0.293 0.000 1.316 189 I HN 0.352 nan 8.210 nan 0.000 0.454 190 L N 4.220 125.395 121.223 -0.080 0.000 2.260 190 L HA 0.935 5.275 4.340 -0.000 0.000 0.265 190 L C 0.869 177.739 176.870 -0.001 0.000 1.015 190 L CA -0.810 54.026 54.840 -0.007 0.000 0.826 190 L CB 1.435 43.477 42.059 -0.027 0.000 1.373 190 L HN 0.761 nan 8.230 nan 0.000 0.450 191 G N 0.542 109.362 108.800 0.034 0.000 2.642 191 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 191 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 191 G C -0.254 174.697 174.900 0.084 0.000 1.338 191 G CA 0.033 45.164 45.100 0.052 0.000 0.883 191 G HN 0.908 nan 8.290 nan 0.000 0.570 192 E N 0.529 120.779 120.200 0.083 0.000 2.614 192 E HA 0.077 4.427 4.350 -0.000 0.000 0.245 192 E C 0.791 177.458 176.600 0.112 0.000 1.039 192 E CA 0.166 56.626 56.400 0.099 0.000 0.948 192 E CB -0.130 29.611 29.700 0.069 0.000 0.937 192 E HN 0.784 nan 8.360 nan 0.000 0.498 193 H N 4.851 123.946 119.070 0.043 0.000 3.237 193 H HA 0.017 4.573 4.556 0.000 0.000 0.263 193 H C 0.462 175.799 175.328 0.014 0.000 0.854 193 H CA 1.864 57.930 56.048 0.030 0.000 1.416 193 H CB -0.371 29.412 29.762 0.035 0.000 1.432 193 H HN 0.827 nan 8.280 nan 0.000 0.529 194 G N 4.297 112.954 108.800 -0.238 0.000 2.416 194 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.203 194 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.203 194 G C 0.714 175.548 174.900 -0.110 0.000 1.227 194 G CA 0.045 44.985 45.100 -0.266 0.000 1.041 194 G HN 0.540 nan 8.290 nan 0.000 0.546 195 D N 0.450 120.795 120.400 -0.092 0.000 2.170 195 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 195 D C 2.627 178.920 176.300 -0.013 0.000 1.004 195 D CA 2.607 56.583 54.000 -0.040 0.000 0.860 195 D CB -0.246 40.565 40.800 0.020 0.000 0.931 195 D HN 0.909 nan 8.370 nan 0.000 0.448 196 S N -0.570 115.138 115.700 0.012 0.000 2.660 196 S HA 0.158 4.628 4.470 -0.000 0.000 0.227 196 S C 0.472 175.107 174.600 0.057 0.000 0.948 196 S CA -0.480 57.741 58.200 0.035 0.000 0.948 196 S CB -0.344 62.880 63.200 0.039 0.000 0.779 196 S HN 0.122 nan 8.310 nan 0.000 0.487 197 S N 0.534 116.282 115.700 0.081 0.000 2.617 197 S HA 0.661 5.131 4.470 -0.000 0.000 0.269 197 S C -0.212 174.496 174.600 0.179 0.000 1.292 197 S CA -0.690 57.574 58.200 0.107 0.000 1.010 197 S CB 1.221 64.493 63.200 0.119 0.000 0.944 197 S HN 0.200 nan 8.310 nan 0.000 0.536 198 V N 1.164 121.060 119.914 -0.030 0.000 2.495 198 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 198 V C 0.184 175.937 176.094 -0.569 0.000 1.031 198 V CA -0.709 61.492 62.300 -0.164 0.000 0.871 198 V CB 1.418 33.151 31.823 -0.149 0.000 0.988 198 V HN 1.182 nan 8.190 nan 0.000 0.432 199 A N 4.601 126.870 122.820 -0.918 0.000 2.274 199 A HA 0.704 5.024 4.320 -0.000 0.000 0.309 199 A C -0.464 176.394 177.584 -1.209 0.000 1.226 199 A CA -0.403 50.781 52.037 -1.422 0.000 0.853 199 A CB 1.032 18.779 19.000 -2.088 0.000 1.146 199 A HN 0.676 nan 8.150 nan 0.000 0.518 200 V N 3.954 123.342 119.914 -0.876 0.000 2.304 200 V HA 0.051 4.171 4.120 -0.000 0.000 0.262 200 V C 0.347 176.176 176.094 -0.441 0.000 1.061 200 V CA -0.051 61.924 62.300 -0.541 0.000 0.872 200 V CB -0.545 31.109 31.823 -0.282 0.000 1.077 200 V HN 1.104 nan 8.190 nan 0.000 0.480 201 W N 1.827 123.053 121.300 -0.124 0.000 2.418 201 W HA -0.110 4.550 4.660 0.000 0.000 0.292 201 W C 2.448 178.905 176.519 -0.104 0.000 1.213 201 W CA 0.753 58.016 57.345 -0.136 0.000 1.283 201 W CB -0.514 28.854 29.460 -0.154 0.000 1.119 201 W HN 0.604 nan 8.180 nan 0.000 0.542 202 S N 0.625 116.388 115.700 0.105 0.000 2.408 202 S HA -0.278 4.192 4.470 -0.000 0.000 0.241 202 S C 1.893 176.511 174.600 0.030 0.000 1.080 202 S CA 1.768 59.989 58.200 0.036 0.000 1.109 202 S CB -1.343 61.845 63.200 -0.020 0.000 0.966 202 S HN 0.475 nan 8.310 nan 0.000 0.449 203 G N 0.456 109.275 108.800 0.031 0.000 3.020 203 G HA2 0.354 4.314 3.960 -0.000 0.000 0.217 203 G HA3 0.354 4.314 3.960 -0.000 0.000 0.217 203 G C 0.255 175.258 174.900 0.171 0.000 1.144 203 G CA -0.303 44.843 45.100 0.077 0.000 0.760 203 G HN 0.371 nan 8.290 nan 0.000 0.548 204 V N 2.960 122.968 119.914 0.157 0.000 2.726 204 V HA 0.132 4.252 4.120 -0.000 0.000 0.304 204 V C 0.217 176.385 176.094 0.124 0.000 1.115 204 V CA 0.645 63.044 62.300 0.165 0.000 1.264 204 V CB -0.147 31.736 31.823 0.100 0.000 0.867 204 V HN 0.768 nan 8.190 nan 0.000 0.498 205 N N 3.157 121.952 118.700 0.157 0.000 3.348 205 N HA 0.439 5.179 4.740 -0.000 0.000 0.233 205 N C -2.087 173.536 175.510 0.189 0.000 1.440 205 N CA -0.620 52.515 53.050 0.142 0.000 0.887 205 N CB 2.181 40.741 38.487 0.121 0.000 1.410 205 N HN 0.271 nan 8.380 nan 0.000 0.502 206 V N 0.280 120.286 119.914 0.154 0.000 2.668 206 V HA 0.683 4.803 4.120 -0.000 0.000 0.304 206 V C 0.506 176.676 176.094 0.127 0.000 1.071 206 V CA -0.163 62.234 62.300 0.162 0.000 0.894 206 V CB 0.952 32.840 31.823 0.109 0.000 1.008 206 V HN 1.283 nan 8.190 nan 0.000 0.425 207 A N 3.758 126.664 122.820 0.143 0.000 2.462 207 A HA 0.054 4.374 4.320 -0.000 0.000 0.294 207 A C 1.909 179.531 177.584 0.062 0.000 1.461 207 A CA 1.647 53.740 52.037 0.094 0.000 0.765 207 A CB -1.428 17.615 19.000 0.072 0.000 1.071 207 A HN 2.768 nan 8.150 nan 0.000 0.401 208 G N -2.815 106.018 108.800 0.055 0.000 2.284 208 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.261 208 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.261 208 G C 0.569 175.493 174.900 0.039 0.000 0.997 208 G CA 0.472 45.590 45.100 0.031 0.000 0.621 208 G HN 1.915 nan 8.290 nan 0.000 0.534 209 V N 2.556 122.501 119.914 0.052 0.000 2.382 209 V HA 0.377 4.497 4.120 -0.000 0.000 0.250 209 V C 1.365 177.490 176.094 0.052 0.000 1.069 209 V CA 0.652 62.981 62.300 0.048 0.000 1.130 209 V CB 0.415 32.270 31.823 0.054 0.000 1.165 209 V HN 0.796 nan 8.190 nan 0.000 0.483 210 S N 5.569 121.292 115.700 0.039 0.000 2.544 210 S HA 0.135 4.605 4.470 -0.000 0.000 0.290 210 S C 0.924 175.539 174.600 0.026 0.000 1.276 210 S CA -0.379 57.841 58.200 0.034 0.000 1.075 210 S CB 0.236 63.450 63.200 0.022 0.000 0.849 210 S HN 0.595 nan 8.310 nan 0.000 0.494 211 L N 4.003 125.234 121.223 0.013 0.000 2.558 211 L HA 0.140 4.480 4.340 -0.000 0.000 0.225 211 L C 2.437 179.271 176.870 -0.060 0.000 1.128 211 L CA 0.248 55.079 54.840 -0.014 0.000 0.868 211 L CB -0.459 41.574 42.059 -0.043 0.000 1.006 211 L HN 0.708 nan 8.230 nan 0.000 0.454 212 Q N 0.782 120.560 119.800 -0.038 0.000 2.378 212 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 212 Q C 1.792 177.780 176.000 -0.019 0.000 0.954 212 Q CA 1.008 56.791 55.803 -0.035 0.000 0.901 212 Q CB 0.318 29.065 28.738 0.015 0.000 0.981 212 Q HN 0.514 nan 8.270 nan 0.000 0.483 213 E N -0.312 119.885 120.200 -0.005 0.000 2.099 213 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 213 E C 1.480 178.084 176.600 0.006 0.000 0.962 213 E CA 0.307 56.708 56.400 0.002 0.000 0.826 213 E CB 0.156 29.861 29.700 0.007 0.000 0.788 213 E HN 0.342 nan 8.360 nan 0.000 0.461 214 L N 1.238 122.469 121.223 0.013 0.000 2.622 214 L HA -0.008 4.332 4.340 -0.000 0.000 0.233 214 L C 0.206 177.095 176.870 0.032 0.000 1.156 214 L CA 0.600 55.456 54.840 0.027 0.000 0.866 214 L CB -0.550 41.535 42.059 0.042 0.000 0.980 214 L HN 0.142 nan 8.230 nan 0.000 0.448 215 N N -1.020 117.690 118.700 0.016 0.000 3.261 215 N HA 0.100 4.840 4.740 -0.000 0.000 0.227 215 N C -2.497 173.001 175.510 -0.019 0.000 1.338 215 N CA -0.710 52.350 53.050 0.017 0.000 0.833 215 N CB 1.070 39.594 38.487 0.062 0.000 1.606 215 N HN -0.309 nan 8.380 nan 0.000 0.649 216 P HA 0.050 nan 4.420 nan 0.000 0.241 216 P C 0.249 177.521 177.300 -0.047 0.000 1.191 216 P CA 0.641 63.720 63.100 -0.035 0.000 0.771 216 P CB 0.281 31.971 31.700 -0.017 0.000 0.929 217 E N 0.010 120.190 120.200 -0.034 0.000 2.267 217 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 217 E C 1.163 177.712 176.600 -0.084 0.000 0.998 217 E CA 0.146 56.524 56.400 -0.037 0.000 0.830 217 E CB -0.645 29.047 29.700 -0.013 0.000 0.751 217 E HN 0.309 nan 8.360 nan 0.000 0.491 218 M N 0.492 120.016 119.600 -0.126 0.000 2.409 218 M HA -0.055 4.425 4.480 -0.000 0.000 0.376 218 M C 0.841 176.773 176.300 -0.613 0.000 1.631 218 M CA 1.397 56.510 55.300 -0.313 0.000 0.987 218 M CB 0.076 32.411 32.600 -0.442 0.000 2.090 218 M HN 0.294 nan 8.290 nan 0.000 0.474 219 G N 2.658 111.026 108.800 -0.721 0.000 2.241 219 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 219 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 219 G C 0.323 175.079 174.900 -0.241 0.000 0.998 219 G CA 0.358 44.929 45.100 -0.881 0.000 0.621 219 G HN 0.864 nan 8.290 nan 0.000 0.519 220 T N 1.738 116.196 114.554 -0.160 0.000 2.738 220 T HA 0.441 4.791 4.350 -0.000 0.000 0.294 220 T C 0.253 174.941 174.700 -0.020 0.000 0.914 220 T CA 0.319 62.390 62.100 -0.049 0.000 1.052 220 T CB 0.395 69.239 68.868 -0.040 0.000 0.897 220 T HN 0.351 nan 8.240 nan 0.000 0.522 221 D N 4.470 124.878 120.400 0.013 0.000 2.390 221 D HA 0.065 4.705 4.640 -0.000 0.000 0.236 221 D C 1.204 177.511 176.300 0.012 0.000 1.189 221 D CA 0.841 54.855 54.000 0.023 0.000 0.887 221 D CB 0.379 41.203 40.800 0.040 0.000 1.198 221 D HN 0.854 nan 8.370 nan 0.000 0.444 222 N N 0.206 118.912 118.700 0.011 0.000 3.634 222 N HA -0.222 4.518 4.740 -0.000 0.000 0.229 222 N C -0.190 175.320 175.510 -0.001 0.000 0.175 222 N CA 1.800 54.853 53.050 0.005 0.000 3.570 222 N CB -1.162 37.328 38.487 0.005 0.000 1.183 222 N HN 0.496 nan 8.380 nan 0.000 0.257 223 D N 0.848 121.246 120.400 -0.003 0.000 2.113 223 D HA 0.325 4.965 4.640 -0.000 0.000 0.255 223 D C 0.665 176.960 176.300 -0.008 0.000 1.225 223 D CA 1.174 55.171 54.000 -0.006 0.000 0.972 223 D CB -0.129 40.666 40.800 -0.007 0.000 1.208 223 D HN 0.537 nan 8.370 nan 0.000 0.526 224 S N -1.358 114.339 115.700 -0.005 0.000 3.349 224 S HA -0.203 4.267 4.470 -0.000 0.000 0.854 224 S C -0.955 173.642 174.600 -0.005 0.000 1.140 224 S CA -0.020 58.186 58.200 0.009 0.000 1.044 224 S CB -0.294 62.916 63.200 0.017 0.000 0.716 224 S HN 0.391 nan 8.310 nan 0.000 0.271 225 E N 3.309 123.509 120.200 -0.001 0.000 2.127 225 E HA 0.377 4.727 4.350 -0.000 0.000 0.262 225 E C 0.819 177.328 176.600 -0.152 0.000 1.144 225 E CA 0.503 56.870 56.400 -0.054 0.000 1.144 225 E CB 0.156 29.836 29.700 -0.034 0.000 1.297 225 E HN 0.737 nan 8.360 nan 0.000 0.469 226 N N -0.331 118.282 118.700 -0.144 0.000 2.943 226 N HA -0.260 4.480 4.740 -0.000 0.000 0.185 226 N C 0.531 175.922 175.510 -0.199 0.000 1.199 226 N CA 1.313 54.235 53.050 -0.214 0.000 1.072 226 N CB -1.858 36.434 38.487 -0.324 0.000 0.968 226 N HN 0.431 nan 8.380 nan 0.000 0.556 227 W N 1.322 122.561 121.300 -0.103 0.000 2.364 227 W HA 0.022 4.682 4.660 -0.000 0.000 0.281 227 W C 2.539 179.017 176.519 -0.069 0.000 1.219 227 W CA 1.683 58.945 57.345 -0.138 0.000 1.220 227 W CB -0.179 29.047 29.460 -0.390 0.000 1.127 227 W HN 0.401 nan 8.180 nan 0.000 0.556 228 K N 0.925 121.414 120.400 0.148 0.000 2.044 228 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 228 K C 1.665 178.428 176.600 0.273 0.000 1.049 228 K CA 2.109 58.511 56.287 0.192 0.000 0.927 228 K CB -0.218 32.358 32.500 0.128 0.000 0.713 228 K HN 0.010 nan 8.250 nan 0.000 0.443 229 E N -0.379 119.919 120.200 0.164 0.000 2.204 229 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 229 E C 1.754 178.468 176.600 0.190 0.000 0.989 229 E CA 0.922 57.398 56.400 0.128 0.000 0.824 229 E CB 0.179 29.902 29.700 0.038 0.000 0.756 229 E HN 0.110 nan 8.360 nan 0.000 0.477 230 V N 0.579 120.659 119.914 0.276 0.000 2.295 230 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 230 V C 2.226 178.652 176.094 0.552 0.000 1.049 230 V CA 2.106 64.623 62.300 0.362 0.000 1.024 230 V CB -0.618 31.472 31.823 0.444 0.000 0.648 230 V HN 0.393 nan 8.190 nan 0.000 0.447 231 H N 0.979 120.384 119.070 0.558 0.000 2.321 231 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 231 H C 2.301 177.760 175.328 0.219 0.000 1.087 231 H CA 2.309 58.580 56.048 0.372 0.000 1.319 231 H CB -0.251 29.738 29.762 0.377 0.000 1.379 231 H HN 0.373 nan 8.280 nan 0.000 0.501 232 K N -0.454 120.048 120.400 0.169 0.000 2.103 232 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 232 K C 2.438 179.082 176.600 0.073 0.000 1.048 232 K CA 1.531 57.832 56.287 0.023 0.000 0.930 232 K CB -0.104 32.421 32.500 0.041 0.000 0.716 232 K HN 0.289 nan 8.250 nan 0.000 0.444 233 M N 0.016 119.699 119.600 0.139 0.000 2.059 233 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 233 M C 2.049 178.423 176.300 0.123 0.000 1.072 233 M CA 1.513 56.882 55.300 0.115 0.000 1.117 233 M CB -0.064 32.601 32.600 0.110 0.000 1.320 233 M HN 0.002 nan 8.290 nan 0.000 0.408 234 V N -0.336 119.699 119.914 0.202 0.000 2.278 234 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 234 V C 2.216 178.366 176.094 0.092 0.000 1.062 234 V CA 1.947 64.365 62.300 0.198 0.000 1.038 234 V CB -0.750 31.258 31.823 0.308 0.000 0.646 234 V HN 0.328 nan 8.190 nan 0.000 0.447 235 V N -0.374 119.575 119.914 0.058 0.000 2.223 235 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 235 V C 2.533 178.528 176.094 -0.166 0.000 1.045 235 V CA 2.000 64.257 62.300 -0.071 0.000 1.000 235 V CB -0.660 31.078 31.823 -0.142 0.000 0.635 235 V HN 0.550 nan 8.190 nan 0.000 0.445 236 E N 0.489 120.634 120.200 -0.091 0.000 2.273 236 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 236 E C 2.417 178.960 176.600 -0.095 0.000 1.002 236 E CA 1.545 57.905 56.400 -0.066 0.000 0.828 236 E CB -0.466 29.266 29.700 0.054 0.000 0.747 236 E HN 0.741 nan 8.360 nan 0.000 0.491 237 S N 0.822 116.483 115.700 -0.064 0.000 2.368 237 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 237 S C 2.258 176.847 174.600 -0.017 0.000 1.029 237 S CA 1.185 59.386 58.200 0.002 0.000 0.988 237 S CB -0.134 63.096 63.200 0.050 0.000 0.838 237 S HN 0.251 nan 8.310 nan 0.000 0.462 238 A N 1.182 123.939 122.820 -0.105 0.000 1.884 238 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 238 A C 2.065 179.666 177.584 0.029 0.000 1.197 238 A CA 1.873 53.860 52.037 -0.083 0.000 0.637 238 A CB -1.568 17.313 19.000 -0.199 0.000 0.827 238 A HN 0.803 nan 8.150 nan 0.000 0.450 239 Y N -0.813 119.494 120.300 0.012 0.000 2.224 239 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 239 Y C 2.578 178.485 175.900 0.011 0.000 1.146 239 Y CA 1.108 59.214 58.100 0.009 0.000 1.182 239 Y CB -0.179 38.284 38.460 0.005 0.000 0.983 239 Y HN 0.397 nan 8.280 nan 0.000 0.524 240 E N -0.211 120.087 120.200 0.164 0.000 2.274 240 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 240 E C 2.003 178.643 176.600 0.066 0.000 0.996 240 E CA 0.645 57.106 56.400 0.103 0.000 0.840 240 E CB 0.101 29.851 29.700 0.082 0.000 0.772 240 E HN 0.242 nan 8.360 nan 0.000 0.491 241 V N 0.715 120.664 119.914 0.057 0.000 2.788 241 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 241 V C 1.940 178.033 176.094 -0.001 0.000 1.068 241 V CA 0.888 63.202 62.300 0.023 0.000 1.090 241 V CB -0.082 31.752 31.823 0.019 0.000 0.710 241 V HN 0.256 nan 8.190 nan 0.000 0.467 242 I N -0.491 120.103 120.570 0.040 0.000 2.406 242 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 242 I C 2.522 178.652 176.117 0.021 0.000 1.122 242 I CA 1.231 62.552 61.300 0.035 0.000 1.431 242 I CB -0.288 37.771 38.000 0.098 0.000 1.087 242 I HN 0.187 nan 8.210 nan 0.000 0.424 243 K N 0.855 121.277 120.400 0.036 0.000 2.044 243 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 243 K C 2.045 178.648 176.600 0.006 0.000 1.049 243 K CA 1.529 57.829 56.287 0.022 0.000 0.927 243 K CB -0.110 32.407 32.500 0.029 0.000 0.713 243 K HN 0.305 nan 8.250 nan 0.000 0.443 244 L N 0.063 121.285 121.223 -0.002 0.000 2.209 244 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 244 L C 2.254 179.101 176.870 -0.038 0.000 1.094 244 L CA 1.056 55.889 54.840 -0.012 0.000 0.790 244 L CB -0.100 41.956 42.059 -0.005 0.000 0.932 244 L HN 0.192 nan 8.230 nan 0.000 0.447 245 K N -1.440 118.909 120.400 -0.085 0.000 2.511 245 K HA 0.315 4.635 4.320 -0.000 0.000 0.206 245 K C 1.225 177.673 176.600 -0.254 0.000 1.333 245 K CA 0.728 56.913 56.287 -0.170 0.000 0.957 245 K CB 1.271 33.630 32.500 -0.234 0.000 1.172 245 K HN 0.046 nan 8.250 nan 0.000 0.547 246 G N 0.289 108.981 108.800 -0.180 0.000 2.541 246 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.201 246 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.201 246 G C -0.248 174.707 174.900 0.091 0.000 1.026 246 G CA 0.025 45.120 45.100 -0.008 0.000 0.687 246 G HN 0.439 nan 8.290 nan 0.000 0.492 247 Y N -0.781 119.525 120.300 0.011 0.000 2.750 247 Y HA 0.725 5.275 4.550 -0.000 0.000 0.335 247 Y C -0.245 175.639 175.900 -0.027 0.000 1.252 247 Y CA -0.622 57.474 58.100 -0.007 0.000 1.064 247 Y CB 0.555 38.992 38.460 -0.039 0.000 1.321 247 Y HN 0.700 nan 8.280 nan 0.000 0.451 248 T N -0.539 114.112 114.554 0.161 0.000 2.918 248 T HA 0.619 4.969 4.350 -0.000 0.000 0.286 248 T C -0.403 174.316 174.700 0.031 0.000 1.026 248 T CA 0.162 62.299 62.100 0.063 0.000 1.031 248 T CB 1.689 70.585 68.868 0.047 0.000 1.046 248 T HN 1.205 nan 8.240 nan 0.000 0.479 249 N N 0.286 118.895 118.700 -0.152 0.000 2.056 249 N HA 0.002 4.742 4.740 -0.000 0.000 0.291 249 N C 0.825 176.182 175.510 -0.256 0.000 1.096 249 N CA -0.225 52.658 53.050 -0.279 0.000 0.725 249 N CB -0.660 37.562 38.487 -0.441 0.000 1.802 249 N HN 0.703 nan 8.380 nan 0.000 0.682 250 W N 1.763 123.106 121.300 0.071 0.000 2.402 250 W HA 0.380 5.040 4.660 -0.000 0.000 0.286 250 W C 2.383 178.912 176.519 0.018 0.000 1.221 250 W CA 1.165 58.533 57.345 0.037 0.000 1.257 250 W CB 0.051 29.524 29.460 0.021 0.000 1.120 250 W HN 0.306 nan 8.180 nan 0.000 0.551 251 A N -0.005 122.929 122.820 0.191 0.000 1.903 251 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 251 A C 1.829 179.454 177.584 0.068 0.000 1.185 251 A CA 1.033 53.135 52.037 0.108 0.000 0.628 251 A CB -0.701 18.346 19.000 0.080 0.000 0.830 251 A HN 0.185 nan 8.150 nan 0.000 0.446 252 I N 0.419 121.014 120.570 0.041 0.000 2.252 252 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 252 I C 2.354 178.484 176.117 0.022 0.000 1.102 252 I CA 1.532 62.842 61.300 0.016 0.000 1.385 252 I CB -0.616 37.384 38.000 -0.001 0.000 1.064 252 I HN 0.242 nan 8.210 nan 0.000 0.414 253 G N 0.295 109.114 108.800 0.031 0.000 2.440 253 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 253 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 253 G C 1.699 176.641 174.900 0.068 0.000 1.154 253 G CA 1.161 46.290 45.100 0.048 0.000 0.767 253 G HN 0.442 nan 8.290 nan 0.000 0.552 254 L N 0.583 121.860 121.223 0.090 0.000 2.072 254 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 254 L C 3.129 180.035 176.870 0.061 0.000 1.079 254 L CA 1.146 56.034 54.840 0.079 0.000 0.752 254 L CB -0.457 41.653 42.059 0.085 0.000 0.906 254 L HN 0.372 nan 8.230 nan 0.000 0.436 255 S N -0.056 115.676 115.700 0.052 0.000 2.359 255 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 255 S C 2.001 176.623 174.600 0.036 0.000 1.039 255 S CA 1.912 60.140 58.200 0.048 0.000 1.042 255 S CB -0.324 62.894 63.200 0.029 0.000 0.915 255 S HN 0.181 nan 8.310 nan 0.000 0.439 256 V N 2.218 122.144 119.914 0.019 0.000 2.343 256 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 256 V C 2.974 179.072 176.094 0.007 0.000 1.051 256 V CA 1.793 64.095 62.300 0.002 0.000 1.036 256 V CB -1.484 30.339 31.823 0.001 0.000 0.654 256 V HN 0.665 nan 8.190 nan 0.000 0.451 257 A N -0.137 122.699 122.820 0.027 0.000 1.940 257 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 257 A C 2.014 179.619 177.584 0.034 0.000 1.176 257 A CA 2.149 54.204 52.037 0.030 0.000 0.631 257 A CB -0.736 18.290 19.000 0.044 0.000 0.814 257 A HN 0.577 nan 8.150 nan 0.000 0.446 258 D N -0.073 120.359 120.400 0.053 0.000 2.133 258 D HA -0.174 4.466 4.640 -0.000 0.000 0.192 258 D C 1.835 178.162 176.300 0.045 0.000 1.001 258 D CA 1.493 55.551 54.000 0.096 0.000 0.844 258 D CB -0.209 40.682 40.800 0.153 0.000 0.944 258 D HN 0.427 nan 8.370 nan 0.000 0.447 259 L N -0.104 121.078 121.223 -0.068 0.000 2.046 259 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 259 L C 2.535 179.316 176.870 -0.148 0.000 1.077 259 L CA 0.778 55.463 54.840 -0.258 0.000 0.747 259 L CB -0.323 41.628 42.059 -0.180 0.000 0.896 259 L HN 0.173 nan 8.230 nan 0.000 0.432 260 I N -0.490 120.045 120.570 -0.059 0.000 2.353 260 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 260 I C 2.561 178.677 176.117 -0.002 0.000 1.119 260 I CA 1.026 62.312 61.300 -0.024 0.000 1.417 260 I CB -0.206 37.789 38.000 -0.008 0.000 1.078 260 I HN 0.318 nan 8.210 nan 0.000 0.421 261 E N 0.883 121.092 120.200 0.015 0.000 2.028 261 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 261 E C 2.300 178.927 176.600 0.046 0.000 0.988 261 E CA 1.561 57.983 56.400 0.036 0.000 0.799 261 E CB 0.015 29.747 29.700 0.053 0.000 0.755 261 E HN 0.230 nan 8.360 nan 0.000 0.447 262 S N -0.107 115.631 115.700 0.063 0.000 2.381 262 S HA -0.235 4.235 4.470 -0.000 0.000 0.230 262 S C 1.928 176.560 174.600 0.053 0.000 1.052 262 S CA 1.904 60.161 58.200 0.095 0.000 1.068 262 S CB -0.206 63.089 63.200 0.158 0.000 0.918 262 S HN 0.325 nan 8.310 nan 0.000 0.448 263 M N 0.026 119.635 119.600 0.015 0.000 2.123 263 M HA 0.029 4.509 4.480 -0.000 0.000 0.263 263 M C 1.954 178.268 176.300 0.023 0.000 1.069 263 M CA 1.230 56.539 55.300 0.015 0.000 1.133 263 M CB -0.437 32.161 32.600 -0.003 0.000 1.356 263 M HN 0.262 nan 8.290 nan 0.000 0.415 264 L N -0.153 121.082 121.223 0.020 0.000 2.478 264 L HA -0.087 4.253 4.340 -0.000 0.000 0.223 264 L C 1.792 178.677 176.870 0.025 0.000 1.140 264 L CA 0.666 55.519 54.840 0.021 0.000 0.842 264 L CB -0.267 41.803 42.059 0.018 0.000 0.953 264 L HN 0.268 nan 8.230 nan 0.000 0.452 265 K N -0.239 120.180 120.400 0.030 0.000 2.358 265 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 265 K C 0.264 176.885 176.600 0.036 0.000 1.025 265 K CA -0.100 56.207 56.287 0.033 0.000 1.104 265 K CB 0.126 32.649 32.500 0.038 0.000 0.855 265 K HN 0.240 nan 8.250 nan 0.000 0.531 266 N N 1.638 120.360 118.700 0.037 0.000 2.727 266 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 266 N C 0.321 175.856 175.510 0.042 0.000 1.048 266 N CA -0.016 53.056 53.050 0.036 0.000 0.714 266 N CB -0.861 37.644 38.487 0.029 0.000 0.959 266 N HN 0.236 nan 8.380 nan 0.000 0.544 267 L N -0.077 121.178 121.223 0.055 0.000 2.270 267 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 267 L C 0.979 177.887 176.870 0.063 0.000 1.104 267 L CA 0.880 55.756 54.840 0.060 0.000 0.804 267 L CB -0.233 41.871 42.059 0.076 0.000 0.937 267 L HN 0.336 nan 8.230 nan 0.000 0.450 268 S N 0.625 116.369 115.700 0.072 0.000 3.697 268 S HA -0.179 4.291 4.470 -0.000 0.000 0.388 268 S C 0.172 174.824 174.600 0.087 0.000 0.941 268 S CA 0.508 58.751 58.200 0.072 0.000 1.247 268 S CB -1.485 61.742 63.200 0.044 0.000 0.904 268 S HN 0.472 nan 8.310 nan 0.000 0.518 269 R N -0.074 120.504 120.500 0.131 0.000 2.720 269 R HA 0.729 5.069 4.340 -0.000 0.000 0.272 269 R C 0.203 176.596 176.300 0.156 0.000 0.991 269 R CA -0.944 55.228 56.100 0.121 0.000 1.010 269 R CB 0.931 31.304 30.300 0.122 0.000 1.141 269 R HN 0.415 nan 8.270 nan 0.000 0.494 270 I N 1.441 122.050 120.570 0.065 0.000 2.392 270 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 270 I C -0.598 175.525 176.117 0.011 0.000 0.985 270 I CA -0.449 60.926 61.300 0.126 0.000 1.221 270 I CB 1.258 39.357 38.000 0.165 0.000 1.366 270 I HN 0.443 nan 8.210 nan 0.000 0.467 271 H N 5.374 124.594 119.070 0.250 0.000 2.759 271 H HA 0.319 4.875 4.556 -0.000 0.000 0.354 271 H C -2.503 173.003 175.328 0.296 0.000 1.074 271 H CA -1.637 54.548 56.048 0.228 0.000 1.226 271 H CB 2.080 31.918 29.762 0.126 0.000 1.648 271 H HN 0.323 nan 8.280 nan 0.000 0.529 272 P HA 0.065 nan 4.420 nan 0.000 0.273 272 P C -0.897 176.535 177.300 0.220 0.000 1.428 272 P CA -0.194 63.132 63.100 0.376 0.000 0.995 272 P CB 0.287 32.245 31.700 0.430 0.000 1.286 273 V N -0.198 119.820 119.914 0.173 0.000 2.971 273 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 273 V C 0.235 176.397 176.094 0.113 0.000 1.130 273 V CA -1.167 61.206 62.300 0.123 0.000 0.964 273 V CB 1.725 33.610 31.823 0.104 0.000 1.029 273 V HN 0.213 nan 8.190 nan 0.000 0.427 274 S N 1.958 117.731 115.700 0.122 0.000 2.589 274 S HA 0.357 4.827 4.470 -0.000 0.000 0.306 274 S C 0.131 174.905 174.600 0.289 0.000 1.221 274 S CA 0.821 59.133 58.200 0.186 0.000 1.159 274 S CB -0.536 62.782 63.200 0.196 0.000 0.990 274 S HN 1.154 nan 8.310 nan 0.000 0.514 275 T N 4.126 118.784 114.554 0.172 0.000 2.858 275 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 275 T C -0.543 173.727 174.700 -0.716 0.000 1.052 275 T CA -0.773 61.315 62.100 -0.021 0.000 1.009 275 T CB 0.976 69.806 68.868 -0.063 0.000 1.241 275 T HN 0.535 nan 8.240 nan 0.000 0.542 276 M N 3.570 122.415 119.600 -1.260 0.000 2.156 276 M HA 0.273 4.753 4.480 -0.000 0.000 0.345 276 M C 0.507 176.462 176.300 -0.575 0.000 1.398 276 M CA -0.235 54.316 55.300 -1.247 0.000 1.148 276 M CB 0.591 32.397 32.600 -1.324 0.000 1.663 276 M HN 0.561 nan 8.290 nan 0.000 0.464 277 V N 2.276 121.951 119.914 -0.398 0.000 3.249 277 V HA 0.259 4.379 4.120 -0.000 0.000 0.338 277 V C 0.741 176.697 176.094 -0.229 0.000 1.363 277 V CA -0.464 61.679 62.300 -0.261 0.000 1.205 277 V CB -0.890 30.834 31.823 -0.165 0.000 1.164 277 V HN 0.759 nan 8.190 nan 0.000 0.458 278 K N 1.951 122.212 120.400 -0.231 0.000 2.504 278 K HA 0.234 4.554 4.320 -0.000 0.000 0.278 278 K C 1.319 177.812 176.600 -0.179 0.000 1.025 278 K CA 1.347 57.521 56.287 -0.189 0.000 1.093 278 K CB -0.056 32.353 32.500 -0.151 0.000 0.873 278 K HN 0.935 nan 8.250 nan 0.000 0.483 279 G N 3.295 111.994 108.800 -0.168 0.000 2.132 279 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 279 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 279 G C -0.187 174.585 174.900 -0.212 0.000 0.989 279 G CA 0.241 45.245 45.100 -0.159 0.000 0.676 279 G HN 0.540 nan 8.290 nan 0.000 0.522 280 M N -1.227 118.208 119.600 -0.276 0.000 2.464 280 M HA 0.515 4.995 4.480 -0.000 0.000 0.308 280 M C 0.431 176.492 176.300 -0.398 0.000 1.127 280 M CA -1.150 53.857 55.300 -0.487 0.000 0.913 280 M CB 1.593 33.775 32.600 -0.697 0.000 1.689 280 M HN 0.314 nan 8.290 nan 0.000 0.445 281 Y N 0.618 120.877 120.300 -0.068 0.000 2.968 281 Y HA -0.224 4.326 4.550 -0.000 0.000 0.215 281 Y C 1.183 177.049 175.900 -0.056 0.000 1.150 281 Y CA 0.633 58.697 58.100 -0.059 0.000 1.044 281 Y CB -2.477 35.948 38.460 -0.059 0.000 1.216 281 Y HN 1.154 nan 8.280 nan 0.000 0.537 282 G N -0.420 108.381 108.800 0.003 0.000 2.143 282 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.248 282 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.248 282 G C 0.069 174.945 174.900 -0.040 0.000 0.991 282 G CA -0.049 45.042 45.100 -0.014 0.000 0.689 282 G HN 0.600 nan 8.290 nan 0.000 0.522 283 I N 1.096 121.626 120.570 -0.066 0.000 2.452 283 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 283 I C 1.691 177.723 176.117 -0.141 0.000 1.079 283 I CA -0.358 60.888 61.300 -0.091 0.000 1.387 283 I CB 0.822 38.763 38.000 -0.100 0.000 1.404 283 I HN 0.273 nan 8.210 nan 0.000 0.522 284 E N 4.461 124.563 120.200 -0.163 0.000 2.035 284 E HA -0.223 4.127 4.350 -0.000 0.000 0.204 284 E C -0.149 176.256 176.600 -0.325 0.000 1.025 284 E CA 1.736 58.000 56.400 -0.227 0.000 0.835 284 E CB -0.049 29.562 29.700 -0.148 0.000 0.764 284 E HN 0.712 nan 8.360 nan 0.000 0.457 285 N N -0.593 117.822 118.700 -0.474 0.000 2.966 285 N HA 0.232 4.972 4.740 -0.000 0.000 0.314 285 N C -1.185 174.080 175.510 -0.409 0.000 1.397 285 N CA -0.782 51.873 53.050 -0.659 0.000 0.776 285 N CB 0.797 38.321 38.487 -1.604 0.000 1.576 285 N HN -0.122 nan 8.380 nan 0.000 0.592 286 E N 0.621 120.636 120.200 -0.308 0.000 1.775 286 E HA 0.168 4.518 4.350 -0.000 0.000 0.266 286 E C -0.863 175.778 176.600 0.068 0.000 1.191 286 E CA -0.059 56.353 56.400 0.020 0.000 1.048 286 E CB 0.163 30.105 29.700 0.402 0.000 1.081 286 E HN 0.129 nan 8.360 nan 0.000 0.434 287 V N 3.257 123.139 119.914 -0.053 0.000 2.628 287 V HA 0.335 4.455 4.120 -0.000 0.000 0.306 287 V C -0.534 175.536 176.094 -0.041 0.000 1.045 287 V CA -0.701 61.616 62.300 0.028 0.000 0.905 287 V CB 1.273 33.094 31.823 -0.003 0.000 0.997 287 V HN 0.438 nan 8.190 nan 0.000 0.436 288 F N 6.364 126.358 119.950 0.075 0.000 2.411 288 F HA 0.771 5.298 4.527 -0.000 0.000 0.352 288 F C -0.265 175.568 175.800 0.054 0.000 1.123 288 F CA -0.495 57.541 58.000 0.060 0.000 1.044 288 F CB 1.515 40.589 39.000 0.123 0.000 1.135 288 F HN 0.335 nan 8.300 nan 0.000 0.461 289 L N 0.229 121.524 121.223 0.121 0.000 2.540 289 L HA 0.636 4.976 4.340 -0.000 0.000 0.256 289 L C -0.481 176.445 176.870 0.093 0.000 1.001 289 L CA -1.239 53.676 54.840 0.125 0.000 0.843 289 L CB 1.063 43.179 42.059 0.095 0.000 1.436 289 L HN 0.179 nan 8.230 nan 0.000 0.410 290 S N 1.306 117.068 115.700 0.103 0.000 2.562 290 S HA 0.812 5.282 4.470 -0.000 0.000 0.281 290 S C -0.263 174.382 174.600 0.074 0.000 1.333 290 S CA -0.206 58.052 58.200 0.096 0.000 1.052 290 S CB 0.006 63.270 63.200 0.107 0.000 0.884 290 S HN 0.514 nan 8.310 nan 0.000 0.506 291 L N 2.565 123.831 121.223 0.071 0.000 2.540 291 L HA 0.413 4.753 4.340 -0.000 0.000 0.256 291 L C -2.703 174.193 176.870 0.042 0.000 1.001 291 L CA -2.587 52.278 54.840 0.043 0.000 0.843 291 L CB 2.233 44.311 42.059 0.032 0.000 1.436 291 L HN 0.325 nan 8.230 nan 0.000 0.410 292 P HA 0.057 nan 4.420 nan 0.000 0.263 292 P C -0.745 176.552 177.300 -0.004 0.000 1.345 292 P CA -0.096 62.965 63.100 -0.065 0.000 1.119 292 P CB -0.229 31.169 31.700 -0.502 0.000 1.363 293 C N 4.177 123.531 119.300 0.090 0.000 2.351 293 C HA 0.433 4.893 4.460 -0.000 0.000 0.359 293 C C 1.158 176.221 174.990 0.121 0.000 1.193 293 C CA -0.643 58.422 59.018 0.079 0.000 2.270 293 C CB 0.607 28.396 27.740 0.082 0.000 2.369 293 C HN 0.448 nan 8.230 nan 0.000 0.553 294 I N 2.837 123.457 120.570 0.085 0.000 2.281 294 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 294 I C -0.398 175.784 176.117 0.107 0.000 1.085 294 I CA 0.301 61.660 61.300 0.099 0.000 1.257 294 I CB 0.172 38.202 38.000 0.050 0.000 1.430 294 I HN 0.400 nan 8.210 nan 0.000 0.489 295 L N 7.551 128.870 121.223 0.160 0.000 2.260 295 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 295 L C -0.096 176.823 176.870 0.080 0.000 1.057 295 L CA -0.358 54.537 54.840 0.093 0.000 0.811 295 L CB 0.438 42.499 42.059 0.002 0.000 1.184 295 L HN 0.670 nan 8.230 nan 0.000 0.429 296 N N 1.959 120.693 118.700 0.057 0.000 3.283 296 N HA 0.491 5.231 4.740 -0.000 0.000 0.338 296 N C 0.492 176.028 175.510 0.043 0.000 1.517 296 N CA -0.295 52.784 53.050 0.048 0.000 0.733 296 N CB 0.893 39.404 38.487 0.040 0.000 1.797 296 N HN 0.306 nan 8.380 nan 0.000 0.637 297 A N -0.782 122.062 122.820 0.039 0.000 2.067 297 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 297 A C 1.923 179.541 177.584 0.058 0.000 1.158 297 A CA 0.783 52.844 52.037 0.041 0.000 0.661 297 A CB -0.675 18.345 19.000 0.034 0.000 0.801 297 A HN 0.502 nan 8.150 nan 0.000 0.452 298 R N -0.686 119.854 120.500 0.067 0.000 2.096 298 R HA 0.089 4.429 4.340 -0.000 0.000 0.235 298 R C 1.319 177.741 176.300 0.204 0.000 1.127 298 R CA 1.098 57.271 56.100 0.121 0.000 0.968 298 R CB -0.879 29.438 30.300 0.029 0.000 0.861 298 R HN 0.722 nan 8.270 nan 0.000 0.440 299 G N -0.055 108.827 108.800 0.135 0.000 2.297 299 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 299 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 299 G C -1.204 173.761 174.900 0.108 0.000 1.267 299 G CA -0.365 44.808 45.100 0.122 0.000 1.127 299 G HN 0.248 nan 8.290 nan 0.000 0.498 300 L N 0.233 121.521 121.223 0.108 0.000 2.407 300 L HA 0.670 5.010 4.340 -0.000 0.000 0.282 300 L C 1.412 178.336 176.870 0.090 0.000 1.110 300 L CA 1.116 56.007 54.840 0.086 0.000 0.863 300 L CB 0.647 42.749 42.059 0.070 0.000 1.207 300 L HN 0.917 nan 8.230 nan 0.000 0.454 301 T N -0.730 113.846 114.554 0.037 0.000 3.086 301 T HA 0.347 4.697 4.350 -0.000 0.000 0.250 301 T C 0.660 175.341 174.700 -0.031 0.000 1.074 301 T CA 0.275 62.358 62.100 -0.030 0.000 0.988 301 T CB -0.185 68.645 68.868 -0.064 0.000 0.988 301 T HN 0.621 nan 8.240 nan 0.000 0.530 302 S N -0.363 115.332 115.700 -0.010 0.000 2.625 302 S HA 0.689 5.159 4.470 -0.000 0.000 0.271 302 S C -0.808 173.781 174.600 -0.019 0.000 1.161 302 S CA -0.865 57.321 58.200 -0.024 0.000 0.820 302 S CB 2.044 65.228 63.200 -0.027 0.000 1.137 302 S HN 0.123 nan 8.310 nan 0.000 0.470 303 V N 1.421 121.310 119.914 -0.041 0.000 3.267 303 V HA 0.624 4.744 4.120 -0.000 0.000 0.317 303 V C -0.834 175.228 176.094 -0.054 0.000 1.131 303 V CA -0.866 61.407 62.300 -0.045 0.000 1.031 303 V CB 1.328 33.109 31.823 -0.070 0.000 1.159 303 V HN 0.687 nan 8.190 nan 0.000 0.454 304 I N 1.513 122.043 120.570 -0.066 0.000 2.433 304 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 304 I C -0.275 175.812 176.117 -0.050 0.000 1.001 304 I CA -0.567 60.685 61.300 -0.080 0.000 1.119 304 I CB 1.352 39.270 38.000 -0.137 0.000 1.289 304 I HN 0.684 nan 8.210 nan 0.000 0.438 305 N N 6.020 124.697 118.700 -0.038 0.000 2.411 305 N HA 0.302 5.042 4.740 -0.000 0.000 0.259 305 N C -0.616 174.904 175.510 0.016 0.000 1.103 305 N CA -0.365 52.695 53.050 0.017 0.000 0.954 305 N CB 0.817 39.295 38.487 -0.016 0.000 1.085 305 N HN 0.465 nan 8.380 nan 0.000 0.485 306 Q N 1.137 120.978 119.800 0.068 0.000 2.274 306 Q HA 0.213 4.553 4.340 -0.000 0.000 0.260 306 Q C -0.495 175.486 176.000 -0.032 0.000 0.974 306 Q CA -0.842 54.931 55.803 -0.049 0.000 0.876 306 Q CB 2.132 30.775 28.738 -0.158 0.000 1.297 306 Q HN 0.356 nan 8.270 nan 0.000 0.446 307 K N 3.929 124.296 120.400 -0.056 0.000 2.351 307 K HA 0.100 4.420 4.320 -0.000 0.000 0.287 307 K C -0.943 175.586 176.600 -0.118 0.000 1.068 307 K CA 0.087 56.338 56.287 -0.060 0.000 0.998 307 K CB -0.061 32.412 32.500 -0.045 0.000 0.968 307 K HN 0.568 nan 8.250 nan 0.000 0.464 308 L N 4.298 125.417 121.223 -0.173 0.000 2.357 308 L HA 0.318 4.658 4.340 -0.000 0.000 0.273 308 L C 0.672 177.469 176.870 -0.122 0.000 1.080 308 L CA -1.059 53.657 54.840 -0.206 0.000 0.803 308 L CB 1.029 42.869 42.059 -0.364 0.000 1.174 308 L HN 0.455 nan 8.230 nan 0.000 0.443 309 K N 1.014 121.359 120.400 -0.090 0.000 2.276 309 K HA 0.023 4.343 4.320 -0.000 0.000 0.259 309 K C 0.366 176.937 176.600 -0.049 0.000 1.001 309 K CA -0.284 55.975 56.287 -0.047 0.000 0.927 309 K CB 0.746 33.239 32.500 -0.011 0.000 0.969 309 K HN 0.456 nan 8.250 nan 0.000 0.490 310 D N 1.220 121.605 120.400 -0.025 0.000 2.144 310 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 310 D C 1.391 177.681 176.300 -0.017 0.000 0.984 310 D CA 1.444 55.432 54.000 -0.020 0.000 0.834 310 D CB -0.091 40.706 40.800 -0.006 0.000 0.955 310 D HN 0.679 nan 8.370 nan 0.000 0.465 311 D N 0.399 120.798 120.400 -0.003 0.000 2.178 311 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 311 D C 1.565 177.862 176.300 -0.006 0.000 0.980 311 D CA 1.049 55.056 54.000 0.012 0.000 0.842 311 D CB 0.101 40.926 40.800 0.042 0.000 0.948 311 D HN 0.201 nan 8.370 nan 0.000 0.472 312 E N -0.622 119.554 120.200 -0.040 0.000 2.216 312 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 312 E C 2.162 178.690 176.600 -0.119 0.000 0.988 312 E CA 0.496 56.843 56.400 -0.088 0.000 0.834 312 E CB 0.324 29.938 29.700 -0.143 0.000 0.772 312 E HN 0.206 nan 8.360 nan 0.000 0.479 313 V N 1.157 121.001 119.914 -0.118 0.000 2.591 313 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 313 V C 2.294 178.371 176.094 -0.030 0.000 1.053 313 V CA 1.424 63.665 62.300 -0.098 0.000 1.068 313 V CB -0.547 31.226 31.823 -0.082 0.000 0.689 313 V HN 0.290 nan 8.190 nan 0.000 0.462 314 A N -0.052 122.757 122.820 -0.017 0.000 1.873 314 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 314 A C 2.203 179.793 177.584 0.009 0.000 1.193 314 A CA 1.930 53.970 52.037 0.004 0.000 0.629 314 A CB -0.492 18.514 19.000 0.010 0.000 0.826 314 A HN 0.532 nan 8.150 nan 0.000 0.447 315 Q N -1.151 118.651 119.800 0.003 0.000 2.119 315 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 315 Q C 2.009 178.015 176.000 0.011 0.000 0.972 315 Q CA 1.049 56.861 55.803 0.015 0.000 0.847 315 Q CB -0.576 28.172 28.738 0.017 0.000 0.903 315 Q HN 0.536 nan 8.270 nan 0.000 0.433 316 L N 0.786 122.003 121.223 -0.010 0.000 2.217 316 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 316 L C 2.082 178.969 176.870 0.029 0.000 1.107 316 L CA 1.536 56.377 54.840 0.003 0.000 0.783 316 L CB -0.199 41.846 42.059 -0.023 0.000 0.919 316 L HN 0.021 nan 8.230 nan 0.000 0.442 317 K N -0.890 119.527 120.400 0.028 0.000 2.116 317 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 317 K C 2.126 178.750 176.600 0.041 0.000 1.052 317 K CA 0.830 57.138 56.287 0.035 0.000 0.952 317 K CB 0.024 32.541 32.500 0.029 0.000 0.729 317 K HN 0.080 nan 8.250 nan 0.000 0.446 318 K N 0.188 120.611 120.400 0.038 0.000 2.074 318 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 318 K C 2.121 178.751 176.600 0.050 0.000 1.048 318 K CA 1.634 57.946 56.287 0.042 0.000 0.926 318 K CB -0.093 32.430 32.500 0.037 0.000 0.713 318 K HN -0.004 nan 8.250 nan 0.000 0.444 319 S N -0.226 115.503 115.700 0.049 0.000 2.361 319 S HA -0.117 4.353 4.470 -0.000 0.000 0.214 319 S C 1.903 176.546 174.600 0.071 0.000 1.034 319 S CA 1.276 59.510 58.200 0.056 0.000 1.025 319 S CB -0.440 62.791 63.200 0.052 0.000 0.996 319 S HN 0.509 nan 8.310 nan 0.000 0.422 320 A N 1.301 124.162 122.820 0.069 0.000 2.093 320 A HA -0.195 4.125 4.320 -0.000 0.000 0.222 320 A C 1.654 179.311 177.584 0.122 0.000 1.162 320 A CA 2.152 54.238 52.037 0.081 0.000 0.655 320 A CB -0.778 18.248 19.000 0.044 0.000 0.805 320 A HN 0.540 nan 8.150 nan 0.000 0.461 321 D N -0.944 119.522 120.400 0.110 0.000 2.120 321 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 321 D C 2.102 178.487 176.300 0.142 0.000 0.972 321 D CA 1.694 55.783 54.000 0.149 0.000 0.837 321 D CB -0.797 40.065 40.800 0.102 0.000 0.989 321 D HN 0.387 nan 8.370 nan 0.000 0.469 322 T N 1.603 116.212 114.554 0.092 0.000 2.607 322 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 322 T C 1.867 176.606 174.700 0.064 0.000 1.049 322 T CA 0.832 62.970 62.100 0.064 0.000 1.162 322 T CB -0.332 68.568 68.868 0.053 0.000 0.863 322 T HN 0.007 nan 8.240 nan 0.000 0.424 323 L N 0.074 121.352 121.223 0.091 0.000 2.083 323 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 323 L C 2.027 178.959 176.870 0.104 0.000 1.083 323 L CA 1.213 56.108 54.840 0.090 0.000 0.752 323 L CB -1.178 40.951 42.059 0.115 0.000 0.899 323 L HN 0.554 nan 8.230 nan 0.000 0.433 324 W N 0.283 121.557 121.300 -0.043 0.000 2.595 324 W HA -0.133 4.527 4.660 -0.000 0.000 0.257 324 W C 1.276 177.764 176.519 -0.051 0.000 1.267 324 W CA 0.589 57.893 57.345 -0.069 0.000 1.300 324 W CB 0.237 29.666 29.460 -0.051 0.000 1.120 324 W HN 0.227 nan 8.180 nan 0.000 0.618 325 D N 0.832 121.138 120.400 -0.158 0.000 2.277 325 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 325 D C 2.011 178.149 176.300 -0.271 0.000 0.962 325 D CA 1.061 54.905 54.000 -0.259 0.000 0.865 325 D CB 0.033 40.781 40.800 -0.087 0.000 0.939 325 D HN 0.322 nan 8.370 nan 0.000 0.510 326 I N 0.361 120.815 120.570 -0.194 0.000 2.852 326 I HA -0.109 4.061 4.170 -0.000 0.000 0.264 326 I C 2.113 178.111 176.117 -0.197 0.000 1.179 326 I CA 0.518 61.730 61.300 -0.147 0.000 1.480 326 I CB 0.043 38.009 38.000 -0.057 0.000 1.111 326 I HN -0.181 nan 8.210 nan 0.000 0.441 327 Q N 1.110 120.719 119.800 -0.318 0.000 2.354 327 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 327 Q C 2.034 177.698 176.000 -0.559 0.000 0.933 327 Q CA 0.705 56.301 55.803 -0.345 0.000 0.901 327 Q CB 0.156 28.644 28.738 -0.417 0.000 1.007 327 Q HN 0.512 nan 8.270 nan 0.000 0.495 328 K N 0.002 119.828 120.400 -0.956 0.000 2.296 328 K HA -0.052 4.268 4.320 -0.000 0.000 0.200 328 K C 0.778 177.133 176.600 -0.408 0.000 1.048 328 K CA 1.306 57.049 56.287 -0.907 0.000 0.966 328 K CB 0.294 32.080 32.500 -1.190 0.000 0.754 328 K HN -0.035 nan 8.250 nan 0.000 0.466 329 D N 0.528 120.741 120.400 -0.312 0.000 2.349 329 D HA -0.020 4.620 4.640 -0.000 0.000 0.215 329 D C 1.534 177.759 176.300 -0.124 0.000 1.016 329 D CA 0.207 54.101 54.000 -0.176 0.000 0.870 329 D CB 0.270 40.989 40.800 -0.135 0.000 0.917 329 D HN 0.103 nan 8.370 nan 0.000 0.524 330 L N 1.108 122.253 121.223 -0.129 0.000 1.988 330 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 330 L C -0.062 176.759 176.870 -0.081 0.000 1.071 330 L CA 1.219 56.041 54.840 -0.029 0.000 0.744 330 L CB -0.623 41.494 42.059 0.096 0.000 0.893 330 L HN -0.191 nan 8.230 nan 0.000 0.433 331 K N 0.620 120.858 120.400 -0.269 0.000 5.074 331 K HA -0.230 4.090 4.320 -0.000 0.000 0.601 331 K C -0.537 175.926 176.600 -0.227 0.000 1.794 331 K CA 1.148 57.220 56.287 -0.357 0.000 1.326 331 K CB -1.590 30.799 32.500 -0.184 0.000 1.856 331 K HN 0.351 nan 8.250 nan 0.000 0.271 332 F N 0.000 119.961 119.950 0.019 0.000 2.286 332 F HA 0.000 4.527 4.527 0.000 0.000 0.279 332 F CA 0.000 58.005 58.000 0.008 0.000 1.383 332 F CB 0.000 39.005 39.000 0.008 0.000 1.145 332 F HN 0.000 nan 8.300 nan 0.000 0.574