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 3fjy_1_B DATA FIRST_RESID 9 DATA SEQUENCE LEAAGGIVWR WKAGSDIAND PAIASSKSAQ EQLDSIEVCI VHRPKYDDWS DATA SEQUENCE WPKGKLEQNE THRHAAVREI GEETGSPVKL GPYLCEVEYP LSEEGKKTRH DATA SEQUENCE SHDCTADTKH TLYWXAQPIS ADDAEHLLDA FGPVHRADVG EINDIVWVSV DATA SEQUENCE REARKILSHS TDKDTLAVFV DRVQEGAATA QNLLIVRHAK AESRKSWKGT DATA SEQUENCE DANRPITPKG AAXAFALNRE LACFNPTRLA TSPWLRCQET LQVLSWQTER DATA SEQUENCE PXEHINTLTE DAFAEHPAVS WLAFREQITQ TLNSRETTAI CXHRPVIGGX DATA SEQUENCE YDHLRGLCAR KQLAKQLIAK SPYXPTGTAX SLFIIDTPQG PSIIDIQKVS DATA SEQUENCE PI 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.889 176.870 0.031 0.000 1.165 9 L CA 0.000 54.843 54.840 0.005 0.000 0.813 9 L CB 0.000 42.070 42.059 0.019 0.000 0.961 10 E N 1.856 122.085 120.200 0.049 0.000 2.259 10 E HA 0.648 4.997 4.350 -0.001 0.000 0.281 10 E C -0.422 176.169 176.600 -0.015 0.000 1.037 10 E CA 0.543 56.992 56.400 0.082 0.000 0.854 10 E CB 1.330 31.072 29.700 0.070 0.000 1.051 10 E HN 0.455 nan 8.360 nan 0.000 0.409 11 A N 1.405 124.222 122.820 -0.005 0.000 2.583 11 A HA 0.907 5.226 4.320 -0.001 0.000 0.289 11 A C -1.434 176.139 177.584 -0.018 0.000 1.151 11 A CA -0.106 51.902 52.037 -0.048 0.000 0.695 11 A CB 1.897 20.862 19.000 -0.059 0.000 1.290 11 A HN 0.602 nan 8.150 nan 0.000 0.419 12 A N -1.161 121.628 122.820 -0.052 0.000 2.604 12 A HA 0.950 5.270 4.320 -0.001 0.000 0.295 12 A C -0.147 177.381 177.584 -0.094 0.000 1.067 12 A CA 0.220 52.240 52.037 -0.028 0.000 0.683 12 A CB 1.063 20.179 19.000 0.194 0.000 1.281 12 A HN 2.631 nan 8.150 nan 0.000 0.407 13 G N -1.072 107.652 108.800 -0.127 0.000 2.510 13 G HA2 0.930 4.889 3.960 -0.001 0.000 0.277 13 G HA3 0.930 4.889 3.960 -0.001 0.000 0.277 13 G C -0.164 174.855 174.900 0.199 0.000 1.223 13 G CA 0.329 45.435 45.100 0.010 0.000 0.887 13 G HN 2.399 nan 8.290 nan 0.000 0.485 14 G N -1.508 107.478 108.800 0.311 0.000 0.000 14 G HA2 0.484 4.443 3.960 -0.001 0.000 0.000 14 G HA3 0.484 4.443 3.960 -0.001 0.000 0.000 14 G C -1.762 173.102 174.900 -0.060 0.000 0.000 14 G CA -0.709 44.533 45.100 0.237 0.000 0.000 14 G HN 0.781 nan 8.290 nan 0.000 0.000 15 I N 1.419 121.804 120.570 -0.308 0.000 2.306 15 I HA 0.320 4.490 4.170 -0.001 0.000 0.288 15 I C 0.002 176.010 176.117 -0.182 0.000 1.036 15 I CA -0.757 60.163 61.300 -0.633 0.000 1.221 15 I CB 1.407 38.690 38.000 -1.195 0.000 1.385 15 I HN 0.131 nan 8.210 nan 0.000 0.472 16 V N 7.034 126.896 119.914 -0.086 0.000 2.461 16 V HA 0.315 4.435 4.120 -0.001 0.000 0.275 16 V C -0.190 176.024 176.094 0.199 0.000 1.047 16 V CA -0.346 61.990 62.300 0.060 0.000 0.955 16 V CB 0.642 32.483 31.823 0.030 0.000 0.988 16 V HN 0.719 nan 8.190 nan 0.000 0.471 17 W N 6.105 127.472 121.300 0.112 0.000 2.975 17 W HA 0.884 5.543 4.660 -0.001 0.000 0.342 17 W C -0.845 175.733 176.519 0.098 0.000 1.168 17 W CA -1.249 56.195 57.345 0.164 0.000 1.141 17 W CB 1.895 31.394 29.460 0.065 0.000 1.445 17 W HN 0.679 nan 8.180 nan 0.000 0.560 18 R N 0.109 120.650 120.500 0.069 0.000 2.734 18 R HA 0.509 4.848 4.340 -0.001 0.000 0.271 18 R C -1.875 174.414 176.300 -0.019 0.000 1.021 18 R CA -0.814 55.107 56.100 -0.299 0.000 0.893 18 R CB 1.159 31.258 30.300 -0.335 0.000 1.244 18 R HN 0.511 nan 8.270 nan 0.000 0.464 19 W N 1.928 123.289 121.300 0.101 0.000 2.238 19 W HA 0.319 4.978 4.660 -0.001 0.000 0.321 19 W C 0.680 177.237 176.519 0.064 0.000 1.293 19 W CA -0.365 57.076 57.345 0.160 0.000 1.204 19 W CB 0.813 30.345 29.460 0.121 0.000 1.167 19 W HN 0.415 nan 8.180 nan 0.000 0.553 20 K N 2.665 123.265 120.400 0.334 0.000 2.489 20 K HA 0.252 4.572 4.320 -0.001 0.000 0.278 20 K C 0.295 176.971 176.600 0.127 0.000 1.000 20 K CA -0.249 56.145 56.287 0.179 0.000 1.012 20 K CB 0.399 33.002 32.500 0.173 0.000 0.903 20 K HN 0.602 nan 8.250 nan 0.000 0.485 21 A N 3.094 125.946 122.820 0.054 0.000 2.511 21 A HA 0.374 4.693 4.320 -0.001 0.000 0.242 21 A C 1.202 178.805 177.584 0.031 0.000 1.069 21 A CA 0.623 52.676 52.037 0.026 0.000 0.763 21 A CB -0.291 18.701 19.000 -0.013 0.000 1.001 21 A HN 1.088 nan 8.150 nan 0.000 0.498 22 G N 1.355 110.168 108.800 0.022 0.000 2.225 22 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.254 22 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.254 22 G C 0.714 175.624 174.900 0.017 0.000 0.988 22 G CA 0.927 46.036 45.100 0.015 0.000 0.625 22 G HN 2.146 nan 8.290 nan 0.000 0.527 23 S N 0.359 116.080 115.700 0.035 0.000 2.600 23 S HA 0.484 4.954 4.470 -0.001 0.000 0.265 23 S C 1.070 175.660 174.600 -0.018 0.000 1.325 23 S CA 0.402 58.619 58.200 0.028 0.000 1.002 23 S CB 1.372 64.617 63.200 0.075 0.000 0.921 23 S HN 0.119 nan 8.310 nan 0.000 0.554 24 D N 1.068 121.443 120.400 -0.040 0.000 2.084 24 D HA -0.093 4.547 4.640 -0.001 0.000 0.194 24 D C 1.920 178.136 176.300 -0.141 0.000 0.990 24 D CA 1.460 55.416 54.000 -0.074 0.000 0.826 24 D CB -0.416 40.342 40.800 -0.069 0.000 0.971 24 D HN 0.610 nan 8.370 nan 0.000 0.453 25 I N 1.492 121.924 120.570 -0.229 0.000 2.194 25 I HA -0.293 3.877 4.170 -0.001 0.000 0.246 25 I C 2.571 178.419 176.117 -0.448 0.000 1.093 25 I CA 1.142 62.160 61.300 -0.471 0.000 1.355 25 I CB -0.303 37.171 38.000 -0.877 0.000 1.046 25 I HN -0.073 nan 8.210 nan 0.000 0.413 26 A N 1.129 123.816 122.820 -0.222 0.000 1.902 26 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 26 A C 2.007 179.559 177.584 -0.054 0.000 1.181 26 A CA 1.888 53.899 52.037 -0.044 0.000 0.623 26 A CB -0.687 18.365 19.000 0.087 0.000 0.818 26 A HN 0.445 nan 8.150 nan 0.000 0.443 27 N N -0.183 118.480 118.700 -0.063 0.000 2.453 27 N HA -0.072 4.668 4.740 -0.001 0.000 0.183 27 N C -0.374 175.099 175.510 -0.061 0.000 1.041 27 N CA 1.399 54.419 53.050 -0.048 0.000 0.900 27 N CB -0.050 38.411 38.487 -0.042 0.000 0.961 27 N HN 0.562 nan 8.380 nan 0.000 0.443 28 D N -1.826 118.514 120.400 -0.100 0.000 2.634 28 D HA 0.202 4.841 4.640 -0.001 0.000 0.236 28 D C -2.288 173.921 176.300 -0.151 0.000 1.323 28 D CA -1.190 52.753 54.000 -0.094 0.000 0.884 28 D CB 0.903 41.657 40.800 -0.076 0.000 1.496 28 D HN -0.207 nan 8.370 nan 0.000 0.525 29 P HA -0.162 nan 4.420 nan 0.000 0.218 29 P C 1.301 178.532 177.300 -0.115 0.000 1.146 29 P CA 1.465 64.447 63.100 -0.196 0.000 0.820 29 P CB 0.289 31.993 31.700 0.006 0.000 0.778 30 A N 0.188 122.970 122.820 -0.062 0.000 1.986 30 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 30 A C 1.987 179.540 177.584 -0.052 0.000 1.171 30 A CA 1.756 53.774 52.037 -0.032 0.000 0.640 30 A CB -1.634 17.352 19.000 -0.024 0.000 0.811 30 A HN 0.419 nan 8.150 nan 0.000 0.451 31 I N -3.700 116.812 120.570 -0.097 0.000 3.564 31 I HA 0.242 4.412 4.170 -0.001 0.000 0.294 31 I C 2.022 178.064 176.117 -0.125 0.000 1.289 31 I CA 0.753 61.995 61.300 -0.097 0.000 1.325 31 I CB -0.369 37.568 38.000 -0.106 0.000 1.039 31 I HN 0.150 nan 8.210 nan 0.000 0.474 32 A N 2.458 125.175 122.820 -0.172 0.000 1.892 32 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 32 A C 2.573 180.131 177.584 -0.043 0.000 1.188 32 A CA 2.636 54.559 52.037 -0.189 0.000 0.631 32 A CB -1.142 17.777 19.000 -0.134 0.000 0.822 32 A HN 0.702 nan 8.150 nan 0.000 0.447 33 S N 0.072 115.774 115.700 0.003 0.000 2.474 33 S HA -0.086 4.384 4.470 -0.001 0.000 0.235 33 S C 1.668 176.271 174.600 0.005 0.000 0.997 33 S CA 1.357 59.572 58.200 0.024 0.000 0.949 33 S CB -0.653 62.569 63.200 0.038 0.000 0.766 33 S HN 0.977 nan 8.310 nan 0.000 0.517 34 S N 0.188 115.878 115.700 -0.016 0.000 2.575 34 S HA 0.294 4.764 4.470 -0.001 0.000 0.215 34 S C 0.358 174.947 174.600 -0.020 0.000 0.966 34 S CA -0.564 57.627 58.200 -0.016 0.000 0.911 34 S CB -0.054 63.133 63.200 -0.022 0.000 0.780 34 S HN 0.184 nan 8.310 nan 0.000 0.514 35 K N 2.560 122.945 120.400 -0.024 0.000 2.123 35 K HA 0.473 4.793 4.320 -0.001 0.000 0.248 35 K C 0.416 177.016 176.600 -0.000 0.000 0.969 35 K CA -0.363 55.912 56.287 -0.021 0.000 0.882 35 K CB 1.612 34.086 32.500 -0.043 0.000 1.080 35 K HN 0.381 nan 8.250 nan 0.000 0.441 36 S N -0.168 115.534 115.700 0.004 0.000 2.617 36 S HA 0.222 4.692 4.470 -0.001 0.000 0.259 36 S C 1.309 175.919 174.600 0.017 0.000 1.301 36 S CA 0.065 58.270 58.200 0.008 0.000 0.984 36 S CB 0.882 64.086 63.200 0.006 0.000 0.954 36 S HN 0.574 nan 8.310 nan 0.000 0.572 37 A N 0.370 123.195 122.820 0.008 0.000 1.898 37 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 37 A C 2.258 179.850 177.584 0.014 0.000 1.181 37 A CA 1.829 53.866 52.037 0.001 0.000 0.620 37 A CB -1.298 17.689 19.000 -0.022 0.000 0.819 37 A HN 0.861 nan 8.150 nan 0.000 0.442 38 Q N 0.165 119.974 119.800 0.015 0.000 2.119 38 Q HA -0.148 4.191 4.340 -0.001 0.000 0.201 38 Q C 1.772 177.800 176.000 0.046 0.000 0.972 38 Q CA 2.127 57.945 55.803 0.025 0.000 0.847 38 Q CB -0.346 28.403 28.738 0.018 0.000 0.903 38 Q HN 0.764 nan 8.270 nan 0.000 0.433 39 E N -0.480 119.746 120.200 0.044 0.000 2.106 39 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 39 E C 2.109 178.771 176.600 0.103 0.000 0.984 39 E CA 1.156 57.588 56.400 0.053 0.000 0.806 39 E CB -0.002 29.712 29.700 0.025 0.000 0.750 39 E HN 0.503 nan 8.360 nan 0.000 0.458 40 Q N 0.495 120.375 119.800 0.132 0.000 2.016 40 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 40 Q C 2.417 178.597 176.000 0.301 0.000 0.978 40 Q CA 1.010 56.992 55.803 0.299 0.000 0.833 40 Q CB -0.126 28.789 28.738 0.296 0.000 0.895 40 Q HN 0.272 nan 8.270 nan 0.000 0.427 41 L N 1.082 122.388 121.223 0.138 0.000 2.043 41 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 41 L C 1.709 178.669 176.870 0.149 0.000 1.075 41 L CA 1.043 55.946 54.840 0.105 0.000 0.752 41 L CB -0.445 41.644 42.059 0.051 0.000 0.891 41 L HN 0.257 nan 8.230 nan 0.000 0.432 42 D N -0.854 119.626 120.400 0.134 0.000 2.310 42 D HA -0.093 4.546 4.640 -0.001 0.000 0.212 42 D C 1.930 178.329 176.300 0.165 0.000 0.965 42 D CA 1.355 55.430 54.000 0.125 0.000 0.879 42 D CB 0.081 40.934 40.800 0.088 0.000 0.921 42 D HN 0.381 nan 8.370 nan 0.000 0.510 43 S N -0.570 115.275 115.700 0.241 0.000 2.568 43 S HA 0.226 4.696 4.470 -0.001 0.000 0.232 43 S C 0.595 175.455 174.600 0.433 0.000 0.975 43 S CA -0.522 57.861 58.200 0.305 0.000 0.949 43 S CB 0.166 63.544 63.200 0.296 0.000 0.829 43 S HN 0.015 nan 8.310 nan 0.000 0.479 44 I N 1.574 122.352 120.570 0.346 0.000 2.577 44 I HA 0.475 4.644 4.170 -0.001 0.000 0.305 44 I C -0.105 176.182 176.117 0.283 0.000 0.986 44 I CA -0.630 60.862 61.300 0.320 0.000 1.189 44 I CB 1.813 39.949 38.000 0.228 0.000 1.355 44 I HN 0.210 nan 8.210 nan 0.000 0.476 45 E N 4.175 124.569 120.200 0.323 0.000 2.266 45 E HA 0.540 4.890 4.350 -0.001 0.000 0.268 45 E C -1.396 175.486 176.600 0.470 0.000 0.879 45 E CA -0.733 55.880 56.400 0.355 0.000 0.762 45 E CB 3.043 32.957 29.700 0.357 0.000 1.199 45 E HN 0.383 nan 8.360 nan 0.000 0.422 46 V N -1.155 118.974 119.914 0.358 0.000 2.864 46 V HA 0.529 4.648 4.120 -0.001 0.000 0.314 46 V C -0.318 175.790 176.094 0.024 0.000 1.073 46 V CA -1.068 61.367 62.300 0.224 0.000 0.956 46 V CB 1.586 33.466 31.823 0.094 0.000 1.023 46 V HN 0.870 nan 8.190 nan 0.000 0.435 47 C N 5.175 124.266 119.300 -0.347 0.000 2.347 47 C HA 0.755 5.214 4.460 -0.001 0.000 0.353 47 C C -0.085 174.816 174.990 -0.147 0.000 1.273 47 C CA -0.282 58.286 59.018 -0.750 0.000 1.861 47 C CB -1.566 25.367 27.740 -1.345 0.000 2.420 47 C HN 0.813 nan 8.230 nan 0.000 0.542 48 I N 6.751 127.220 120.570 -0.169 0.000 2.509 48 I HA 0.517 4.687 4.170 -0.001 0.000 0.293 48 I C -0.086 176.048 176.117 0.028 0.000 1.020 48 I CA -0.570 60.695 61.300 -0.058 0.000 1.088 48 I CB 1.971 39.905 38.000 -0.109 0.000 1.267 48 I HN 0.560 nan 8.210 nan 0.000 0.430 49 V N 1.963 121.889 119.914 0.021 0.000 2.769 49 V HA 0.540 4.659 4.120 -0.001 0.000 0.312 49 V C -0.604 175.393 176.094 -0.162 0.000 1.058 49 V CA -0.547 61.736 62.300 -0.029 0.000 0.952 49 V CB 1.791 33.592 31.823 -0.036 0.000 1.019 49 V HN 0.786 nan 8.190 nan 0.000 0.445 50 H N 3.502 122.278 119.070 -0.490 0.000 2.459 50 H HA 0.551 5.106 4.556 -0.001 0.000 0.332 50 H C -0.797 174.271 175.328 -0.433 0.000 1.094 50 H CA -0.776 54.763 56.048 -0.849 0.000 1.224 50 H CB 1.538 30.419 29.762 -1.468 0.000 1.449 50 H HN 0.733 nan 8.280 nan 0.000 0.484 51 R N 6.100 126.113 120.500 -0.811 0.000 2.265 51 R HA 0.175 4.514 4.340 -0.001 0.000 0.328 51 R C -1.749 174.178 176.300 -0.622 0.000 0.969 51 R CA -1.812 54.006 56.100 -0.470 0.000 0.832 51 R CB 1.766 31.980 30.300 -0.143 0.000 1.139 51 R HN 0.557 nan 8.270 nan 0.000 0.457 52 P HA -0.230 nan 4.420 nan 0.000 0.218 52 P C 0.871 178.044 177.300 -0.211 0.000 1.149 52 P CA 1.243 64.202 63.100 -0.234 0.000 0.817 52 P CB 0.360 32.002 31.700 -0.096 0.000 0.785 53 K N -0.328 119.916 120.400 -0.261 0.000 2.063 53 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 53 K C 1.634 177.982 176.600 -0.420 0.000 1.048 53 K CA 1.576 57.635 56.287 -0.381 0.000 0.928 53 K CB -0.333 31.824 32.500 -0.571 0.000 0.713 53 K HN 0.129 nan 8.250 nan 0.000 0.442 54 Y N -0.057 120.165 120.300 -0.130 0.000 2.449 54 Y HA 0.102 4.651 4.550 -0.001 0.000 0.254 54 Y C 0.097 175.926 175.900 -0.118 0.000 1.140 54 Y CA 0.047 58.094 58.100 -0.089 0.000 1.272 54 Y CB 0.315 38.745 38.460 -0.051 0.000 1.114 54 Y HN 0.203 nan 8.280 nan 0.000 0.525 55 D N 1.845 122.174 120.400 -0.119 0.000 2.689 55 D HA -0.178 4.462 4.640 -0.001 0.000 0.237 55 D C -0.949 175.328 176.300 -0.038 0.000 1.148 55 D CA 1.199 55.145 54.000 -0.091 0.000 0.656 55 D CB -0.887 39.970 40.800 0.096 0.000 1.050 55 D HN 0.576 nan 8.370 nan 0.000 0.426 56 D N -1.357 118.886 120.400 -0.262 0.000 2.450 56 D HA 0.617 5.257 4.640 -0.001 0.000 0.238 56 D C -0.580 175.525 176.300 -0.326 0.000 1.020 56 D CA -0.762 53.164 54.000 -0.124 0.000 1.010 56 D CB 0.202 40.972 40.800 -0.050 0.000 1.342 56 D HN 0.142 nan 8.370 nan 0.000 0.530 57 W N 0.437 121.678 121.300 -0.098 0.000 2.600 57 W HA 0.529 5.188 4.660 -0.001 0.000 0.325 57 W C -0.107 176.277 176.519 -0.225 0.000 1.034 57 W CA -0.327 56.951 57.345 -0.111 0.000 1.226 57 W CB 1.871 31.258 29.460 -0.123 0.000 1.379 57 W HN 0.601 nan 8.180 nan 0.000 0.466 58 S N 0.544 116.212 115.700 -0.053 0.000 2.656 58 S HA 0.585 5.054 4.470 -0.001 0.000 0.273 58 S C -1.316 173.201 174.600 -0.139 0.000 1.168 58 S CA -1.305 56.798 58.200 -0.161 0.000 0.817 58 S CB 1.015 64.227 63.200 0.020 0.000 1.146 58 S HN 0.422 nan 8.310 nan 0.000 0.475 59 W N 2.307 123.632 121.300 0.041 0.000 2.218 59 W HA 0.408 5.067 4.660 -0.000 0.000 0.326 59 W C -2.140 174.441 176.519 0.103 0.000 1.276 59 W CA -1.701 55.667 57.345 0.038 0.000 1.210 59 W CB 0.481 29.955 29.460 0.025 0.000 1.143 59 W HN 0.461 nan 8.180 nan 0.000 0.563 60 P HA 0.112 nan 4.420 nan 0.000 0.271 60 P C -1.008 176.422 177.300 0.217 0.000 1.216 60 P CA 0.099 63.315 63.100 0.193 0.000 0.776 60 P CB 1.061 32.827 31.700 0.109 0.000 0.881 61 K N 0.402 120.885 120.400 0.138 0.000 2.685 61 K HA 0.801 5.120 4.320 -0.001 0.000 0.290 61 K C -1.264 175.363 176.600 0.044 0.000 1.018 61 K CA -1.122 55.210 56.287 0.076 0.000 0.860 61 K CB 0.883 33.431 32.500 0.079 0.000 1.498 61 K HN 0.588 nan 8.250 nan 0.000 0.390 62 G N 0.452 109.257 108.800 0.008 0.000 2.576 62 G HA2 0.350 4.310 3.960 -0.001 0.000 0.290 62 G HA3 0.350 4.310 3.960 -0.001 0.000 0.290 62 G C -1.836 173.056 174.900 -0.013 0.000 1.442 62 G CA -1.082 44.023 45.100 0.009 0.000 0.792 62 G HN 0.632 nan 8.290 nan 0.000 0.491 63 K N 0.285 120.680 120.400 -0.009 0.000 2.401 63 K HA 0.297 4.617 4.320 -0.001 0.000 0.278 63 K C -0.102 176.474 176.600 -0.040 0.000 1.018 63 K CA -0.540 55.733 56.287 -0.024 0.000 0.981 63 K CB 0.326 32.820 32.500 -0.010 0.000 0.933 63 K HN 0.206 nan 8.250 nan 0.000 0.477 64 L N 3.942 125.117 121.223 -0.079 0.000 2.456 64 L HA 0.043 4.382 4.340 -0.001 0.000 0.272 64 L C 0.629 177.462 176.870 -0.062 0.000 1.189 64 L CA 0.754 55.534 54.840 -0.100 0.000 0.846 64 L CB 0.662 42.600 42.059 -0.201 0.000 1.111 64 L HN 0.708 nan 8.230 nan 0.000 0.475 65 E N 1.036 121.208 120.200 -0.046 0.000 2.351 65 E HA 0.153 4.502 4.350 -0.001 0.000 0.255 65 E C -0.424 176.148 176.600 -0.047 0.000 1.188 65 E CA -0.742 55.638 56.400 -0.034 0.000 0.940 65 E CB 0.427 30.113 29.700 -0.023 0.000 1.094 65 E HN 0.490 nan 8.360 nan 0.000 0.474 66 Q N 1.373 121.151 119.800 -0.036 0.000 2.300 66 Q HA -0.093 4.246 4.340 -0.001 0.000 0.280 66 Q C -0.667 175.302 176.000 -0.051 0.000 1.033 66 Q CA 0.119 55.900 55.803 -0.036 0.000 0.903 66 Q CB 0.177 28.901 28.738 -0.024 0.000 1.195 66 Q HN 0.422 nan 8.270 nan 0.000 0.386 67 N N 2.157 120.828 118.700 -0.049 0.000 2.735 67 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 67 N C -1.164 174.290 175.510 -0.093 0.000 1.083 67 N CA 1.483 54.499 53.050 -0.057 0.000 0.703 67 N CB -0.888 37.568 38.487 -0.051 0.000 1.005 67 N HN 0.769 nan 8.380 nan 0.000 0.550 68 E N -0.202 119.939 120.200 -0.098 0.000 2.212 68 E HA 0.402 4.752 4.350 -0.001 0.000 0.268 68 E C -0.458 176.088 176.600 -0.089 0.000 0.902 68 E CA -0.439 55.883 56.400 -0.130 0.000 0.779 68 E CB 1.332 30.968 29.700 -0.108 0.000 1.172 68 E HN 0.044 nan 8.360 nan 0.000 0.409 69 T N 2.204 116.725 114.554 -0.055 0.000 2.788 69 T HA 0.066 4.415 4.350 -0.001 0.000 0.287 69 T C 0.702 175.424 174.700 0.037 0.000 1.007 69 T CA -0.165 61.957 62.100 0.035 0.000 1.005 69 T CB 0.458 69.373 68.868 0.078 0.000 1.012 69 T HN 0.521 nan 8.240 nan 0.000 0.530 70 H N 0.587 119.728 119.070 0.119 0.000 2.389 70 H HA -0.024 4.531 4.556 -0.001 0.000 0.299 70 H C 2.467 177.836 175.328 0.068 0.000 1.081 70 H CA 1.708 57.858 56.048 0.170 0.000 1.345 70 H CB 0.081 30.028 29.762 0.308 0.000 1.393 70 H HN 0.524 nan 8.280 nan 0.000 0.520 71 R N -0.438 120.109 120.500 0.078 0.000 2.075 71 R HA -0.168 4.172 4.340 -0.001 0.000 0.232 71 R C 1.793 177.895 176.300 -0.331 0.000 1.126 71 R CA 2.007 57.800 56.100 -0.512 0.000 0.963 71 R CB -0.627 29.481 30.300 -0.320 0.000 0.858 71 R HN 0.416 nan 8.270 nan 0.000 0.435 72 H N 0.513 119.475 119.070 -0.180 0.000 2.389 72 H HA 0.121 4.676 4.556 -0.001 0.000 0.299 72 H C 2.100 177.397 175.328 -0.051 0.000 1.081 72 H CA 1.918 57.888 56.048 -0.130 0.000 1.345 72 H CB -0.023 29.592 29.762 -0.245 0.000 1.393 72 H HN 0.408 nan 8.280 nan 0.000 0.520 73 A N 0.596 123.430 122.820 0.024 0.000 1.969 73 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 73 A C 2.530 180.090 177.584 -0.039 0.000 1.169 73 A CA 1.383 53.420 52.037 -0.001 0.000 0.635 73 A CB -1.149 17.831 19.000 -0.034 0.000 0.810 73 A HN 0.591 nan 8.150 nan 0.000 0.445 74 A N -0.468 122.294 122.820 -0.097 0.000 1.877 74 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 74 A C 2.225 179.724 177.584 -0.141 0.000 1.186 74 A CA 1.875 53.844 52.037 -0.114 0.000 0.620 74 A CB -0.937 17.914 19.000 -0.248 0.000 0.822 74 A HN 0.392 nan 8.150 nan 0.000 0.443 75 V N -0.008 119.782 119.914 -0.206 0.000 2.358 75 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 75 V C 2.656 178.639 176.094 -0.185 0.000 1.047 75 V CA 2.210 64.359 62.300 -0.252 0.000 1.035 75 V CB -0.809 30.784 31.823 -0.382 0.000 0.658 75 V HN 0.672 nan 8.190 nan 0.000 0.452 76 R N -0.064 120.433 120.500 -0.005 0.000 2.075 76 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 76 R C 2.322 178.618 176.300 -0.007 0.000 1.126 76 R CA 1.495 57.623 56.100 0.047 0.000 0.963 76 R CB -0.146 30.227 30.300 0.120 0.000 0.858 76 R HN 0.433 nan 8.270 nan 0.000 0.435 77 E N 0.682 120.876 120.200 -0.009 0.000 2.106 77 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 77 E C 2.050 178.648 176.600 -0.004 0.000 0.984 77 E CA 1.089 57.489 56.400 0.000 0.000 0.806 77 E CB -0.144 29.559 29.700 0.005 0.000 0.750 77 E HN 0.463 nan 8.360 nan 0.000 0.458 78 I N 0.540 121.094 120.570 -0.025 0.000 2.226 78 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 78 I C 2.451 178.546 176.117 -0.036 0.000 1.100 78 I CA 1.270 62.556 61.300 -0.023 0.000 1.374 78 I CB -0.468 37.505 38.000 -0.046 0.000 1.057 78 I HN 0.113 nan 8.210 nan 0.000 0.413 79 G N 0.256 109.013 108.800 -0.072 0.000 2.421 79 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 79 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 79 G C 1.516 176.400 174.900 -0.027 0.000 1.171 79 G CA 0.598 45.654 45.100 -0.074 0.000 0.775 79 G HN 0.401 nan 8.290 nan 0.000 0.543 80 E N 0.343 120.536 120.200 -0.010 0.000 2.077 80 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 80 E C 2.462 179.073 176.600 0.019 0.000 0.989 80 E CA 1.191 57.601 56.400 0.017 0.000 0.800 80 E CB -0.062 29.655 29.700 0.030 0.000 0.746 80 E HN 0.585 nan 8.360 nan 0.000 0.452 81 E N -0.273 119.935 120.200 0.013 0.000 2.140 81 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 81 E C 2.087 178.691 176.600 0.008 0.000 0.973 81 E CA 1.425 57.833 56.400 0.012 0.000 0.829 81 E CB 0.155 29.865 29.700 0.016 0.000 0.781 81 E HN 0.261 nan 8.360 nan 0.000 0.466 82 T N -3.033 111.525 114.554 0.006 0.000 3.044 82 T HA 0.251 4.600 4.350 -0.001 0.000 0.250 82 T C 1.650 176.378 174.700 0.046 0.000 1.081 82 T CA 0.569 62.675 62.100 0.010 0.000 1.040 82 T CB 0.637 69.499 68.868 -0.011 0.000 0.962 82 T HN 0.264 nan 8.240 nan 0.000 0.506 83 G N 1.593 110.412 108.800 0.031 0.000 2.212 83 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.266 83 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.266 83 G C 0.268 175.188 174.900 0.033 0.000 0.978 83 G CA 0.467 45.588 45.100 0.035 0.000 0.632 83 G HN 1.471 nan 8.290 nan 0.000 0.537 84 S N 1.047 116.773 115.700 0.043 0.000 2.451 84 S HA 0.772 5.242 4.470 -0.001 0.000 0.301 84 S C -2.126 172.455 174.600 -0.031 0.000 1.116 84 S CA -1.158 57.063 58.200 0.035 0.000 1.093 84 S CB 3.256 66.528 63.200 0.121 0.000 1.017 84 S HN 0.332 nan 8.310 nan 0.000 0.482 85 P HA 0.409 nan 4.420 nan 0.000 0.279 85 P C -0.332 176.880 177.300 -0.146 0.000 1.239 85 P CA -0.412 62.596 63.100 -0.155 0.000 0.789 85 P CB 1.284 32.886 31.700 -0.164 0.000 0.933 86 V N -0.173 119.618 119.914 -0.204 0.000 3.160 86 V HA 0.756 4.875 4.120 -0.001 0.000 0.310 86 V C -0.757 175.214 176.094 -0.205 0.000 1.181 86 V CA -1.301 60.900 62.300 -0.165 0.000 1.047 86 V CB 2.179 33.929 31.823 -0.121 0.000 1.068 86 V HN 0.623 nan 8.190 nan 0.000 0.441 87 K N 1.894 122.214 120.400 -0.134 0.000 2.345 87 K HA 0.714 5.034 4.320 -0.001 0.000 0.255 87 K C -1.003 175.565 176.600 -0.054 0.000 0.934 87 K CA -0.772 55.452 56.287 -0.104 0.000 0.801 87 K CB 2.112 34.612 32.500 0.001 0.000 1.137 87 K HN 0.725 nan 8.250 nan 0.000 0.424 88 L N 2.592 123.716 121.223 -0.165 0.000 2.456 88 L HA 0.203 4.543 4.340 -0.001 0.000 0.272 88 L C 0.890 177.949 176.870 0.316 0.000 1.189 88 L CA 0.141 54.939 54.840 -0.071 0.000 0.846 88 L CB 0.564 42.334 42.059 -0.482 0.000 1.111 88 L HN 1.012 nan 8.230 nan 0.000 0.475 89 G N 2.530 111.472 108.800 0.238 0.000 2.990 89 G HA2 0.535 4.494 3.960 -0.001 0.000 0.208 89 G HA3 0.535 4.494 3.960 -0.001 0.000 0.208 89 G C -2.755 171.863 174.900 -0.471 0.000 1.334 89 G CA -1.134 43.949 45.100 -0.027 0.000 1.024 89 G HN 0.341 nan 8.290 nan 0.000 0.574 90 P HA 0.066 nan 4.420 nan 0.000 0.266 90 P C -0.943 176.334 177.300 -0.039 0.000 1.193 90 P CA 0.077 62.865 63.100 -0.519 0.000 0.770 90 P CB 0.252 31.735 31.700 -0.362 0.000 0.836 91 Y N 2.644 122.864 120.300 -0.134 0.000 2.411 91 Y HA 0.123 4.672 4.550 -0.000 0.000 0.333 91 Y C 0.652 176.387 175.900 -0.275 0.000 1.186 91 Y CA 0.314 58.182 58.100 -0.388 0.000 1.381 91 Y CB 0.238 38.438 38.460 -0.435 0.000 1.273 91 Y HN 0.269 nan 8.280 nan 0.000 0.546 92 L N 4.116 124.742 121.223 -0.995 0.000 2.416 92 L HA 0.223 4.563 4.340 -0.001 0.000 0.188 92 L C 0.264 176.585 176.870 -0.915 0.000 1.145 92 L CA 0.699 55.113 54.840 -0.711 0.000 0.826 92 L CB -0.038 41.779 42.059 -0.403 0.000 1.064 92 L HN 0.835 nan 8.230 nan 0.000 0.490 93 C N -1.812 116.834 119.300 -1.091 0.000 3.211 93 C HA 0.495 4.954 4.460 -0.001 0.000 0.350 93 C C -1.514 173.302 174.990 -0.290 0.000 1.413 93 C CA -1.038 57.616 59.018 -0.608 0.000 1.203 93 C CB 1.160 28.749 27.740 -0.251 0.000 1.506 93 C HN 0.534 nan 8.230 nan 0.000 0.448 94 E N 0.912 121.094 120.200 -0.029 0.000 2.266 94 E HA 0.790 5.139 4.350 -0.001 0.000 0.268 94 E C -0.721 175.935 176.600 0.093 0.000 0.879 94 E CA -0.725 55.692 56.400 0.029 0.000 0.762 94 E CB 2.194 31.938 29.700 0.073 0.000 1.199 94 E HN 1.828 nan 8.360 nan 0.000 0.422 95 V N -1.141 118.841 119.914 0.114 0.000 3.102 95 V HA 0.744 4.864 4.120 -0.001 0.000 0.312 95 V C -0.833 175.351 176.094 0.149 0.000 1.135 95 V CA -0.849 61.553 62.300 0.170 0.000 1.022 95 V CB 1.803 33.779 31.823 0.256 0.000 1.056 95 V HN 0.977 nan 8.190 nan 0.000 0.436 96 E N 1.410 121.696 120.200 0.143 0.000 2.304 96 E HA 0.686 5.035 4.350 -0.001 0.000 0.277 96 E C -2.171 174.480 176.600 0.086 0.000 0.898 96 E CA -0.645 55.777 56.400 0.037 0.000 0.764 96 E CB 2.459 32.206 29.700 0.079 0.000 1.216 96 E HN 1.003 nan 8.360 nan 0.000 0.419 97 Y N 0.010 120.319 120.300 0.014 0.000 2.624 97 Y HA 0.596 5.146 4.550 -0.001 0.000 0.334 97 Y C -3.068 172.782 175.900 -0.084 0.000 1.155 97 Y CA -2.910 55.162 58.100 -0.046 0.000 1.046 97 Y CB 0.349 38.767 38.460 -0.070 0.000 1.316 97 Y HN 0.286 nan 8.280 nan 0.000 0.457 98 P HA 0.153 nan 4.420 nan 0.000 0.267 98 P C 0.817 178.146 177.300 0.047 0.000 1.200 98 P CA -0.088 62.970 63.100 -0.070 0.000 0.772 98 P CB 0.957 32.403 31.700 -0.424 0.000 0.855 99 L N 1.635 122.867 121.223 0.016 0.000 2.083 99 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 99 L C 2.329 179.238 176.870 0.065 0.000 1.083 99 L CA 2.168 57.038 54.840 0.050 0.000 0.752 99 L CB -0.932 41.147 42.059 0.033 0.000 0.899 99 L HN 0.473 nan 8.230 nan 0.000 0.433 100 S N -1.171 114.556 115.700 0.044 0.000 2.419 100 S HA -0.118 4.352 4.470 -0.001 0.000 0.235 100 S C 0.800 175.420 174.600 0.033 0.000 1.019 100 S CA 0.718 58.955 58.200 0.062 0.000 0.982 100 S CB -0.426 62.837 63.200 0.104 0.000 0.789 100 S HN 0.331 nan 8.310 nan 0.000 0.490 101 E N 0.958 121.151 120.200 -0.012 0.000 2.259 101 E HA 0.511 4.861 4.350 -0.001 0.000 0.281 101 E C 0.463 176.987 176.600 -0.127 0.000 1.027 101 E CA 0.028 56.372 56.400 -0.094 0.000 0.838 101 E CB 1.649 31.257 29.700 -0.153 0.000 1.066 101 E HN 0.485 nan 8.360 nan 0.000 0.401 102 E N 1.349 121.362 120.200 -0.313 0.000 1.292 102 E HA -0.011 4.338 4.350 -0.001 0.000 0.214 102 E C 1.054 177.206 176.600 -0.747 0.000 1.047 102 E CA 0.839 56.941 56.400 -0.498 0.000 1.073 102 E CB -0.882 28.650 29.700 -0.280 0.000 4.695 102 E HN 0.502 nan 8.360 nan 0.000 0.688 103 G N 0.890 109.442 108.800 -0.412 0.000 3.088 103 G HA2 0.172 4.132 3.960 -0.001 0.000 0.217 103 G HA3 0.172 4.132 3.960 -0.001 0.000 0.217 103 G C 0.161 175.093 174.900 0.053 0.000 1.159 103 G CA -0.176 44.826 45.100 -0.162 0.000 0.760 103 G HN -0.067 nan 8.290 nan 0.000 0.550 104 K N 1.049 121.427 120.400 -0.037 0.000 2.205 104 K HA 0.267 4.586 4.320 -0.001 0.000 0.279 104 K C 0.655 177.308 176.600 0.088 0.000 1.027 104 K CA -0.756 55.538 56.287 0.013 0.000 0.932 104 K CB 1.530 34.011 32.500 -0.031 0.000 1.032 104 K HN -0.183 nan 8.250 nan 0.000 0.466 105 K N 0.872 121.308 120.400 0.060 0.000 2.020 105 K HA -0.083 4.237 4.320 -0.001 0.000 0.212 105 K C 0.623 177.215 176.600 -0.013 0.000 1.050 105 K CA 1.506 57.807 56.287 0.024 0.000 0.929 105 K CB -0.267 32.208 32.500 -0.043 0.000 0.714 105 K HN 0.553 nan 8.250 nan 0.000 0.443 106 T N 2.752 117.239 114.554 -0.111 0.000 2.756 106 T HA 0.320 4.670 4.350 -0.001 0.000 0.290 106 T C -0.219 174.212 174.700 -0.449 0.000 0.985 106 T CA -0.697 61.250 62.100 -0.255 0.000 0.955 106 T CB 1.323 70.031 68.868 -0.267 0.000 0.930 106 T HN -0.101 nan 8.240 nan 0.000 0.451 107 R N 3.278 123.528 120.500 -0.416 0.000 2.316 107 R HA 0.317 4.657 4.340 -0.001 0.000 0.314 107 R C -0.008 176.081 176.300 -0.350 0.000 1.069 107 R CA -0.056 55.795 56.100 -0.415 0.000 0.959 107 R CB -0.089 29.917 30.300 -0.490 0.000 0.987 107 R HN 0.566 nan 8.270 nan 0.000 0.446 108 H N 0.316 119.373 119.070 -0.022 0.000 2.469 108 H HA 0.342 4.898 4.556 -0.001 0.000 0.342 108 H C 0.015 175.393 175.328 0.084 0.000 1.115 108 H CA -0.570 55.510 56.048 0.053 0.000 1.204 108 H CB 1.855 31.678 29.762 0.101 0.000 1.492 108 H HN 0.503 nan 8.280 nan 0.000 0.499 109 S N 1.612 117.459 115.700 0.245 0.000 2.584 109 S HA 0.157 4.626 4.470 -0.001 0.000 0.270 109 S C 0.390 175.187 174.600 0.329 0.000 1.346 109 S CA -0.248 58.068 58.200 0.193 0.000 1.018 109 S CB 0.732 64.019 63.200 0.146 0.000 0.899 109 S HN 0.571 nan 8.310 nan 0.000 0.542 110 H N -0.323 118.795 119.070 0.080 0.000 3.779 110 H HA 0.316 4.871 4.556 -0.001 0.000 0.320 110 H C -0.434 174.918 175.328 0.040 0.000 1.666 110 H CA -1.069 55.013 56.048 0.057 0.000 1.439 110 H CB 0.629 30.426 29.762 0.059 0.000 1.281 110 H HN 0.670 nan 8.280 nan 0.000 0.809 111 D N -0.159 120.345 120.400 0.174 0.000 2.529 111 D HA 0.048 4.688 4.640 -0.001 0.000 0.273 111 D C 0.899 177.246 176.300 0.079 0.000 1.197 111 D CA -0.462 53.589 54.000 0.085 0.000 1.070 111 D CB 0.617 41.441 40.800 0.040 0.000 1.134 111 D HN 0.425 nan 8.370 nan 0.000 0.590 112 C N -0.449 118.880 119.300 0.048 0.000 2.411 112 C HA -0.121 4.338 4.460 -0.001 0.000 0.279 112 C C 2.679 177.691 174.990 0.036 0.000 1.288 112 C CA 1.748 60.788 59.018 0.036 0.000 1.764 112 C CB -1.505 26.248 27.740 0.023 0.000 1.974 112 C HN 0.839 nan 8.230 nan 0.000 0.498 113 T N -0.670 113.909 114.554 0.041 0.000 3.043 113 T HA 0.247 4.596 4.350 -0.001 0.000 0.263 113 T C 0.822 175.553 174.700 0.053 0.000 1.094 113 T CA 0.777 62.900 62.100 0.039 0.000 1.127 113 T CB -0.218 68.670 68.868 0.033 0.000 0.905 113 T HN 0.492 nan 8.240 nan 0.000 0.490 114 A N 2.056 124.925 122.820 0.081 0.000 2.498 114 A HA 0.307 4.627 4.320 -0.001 0.000 0.239 114 A C 0.090 177.708 177.584 0.057 0.000 1.068 114 A CA -0.401 51.697 52.037 0.101 0.000 0.766 114 A CB -0.053 19.058 19.000 0.184 0.000 1.003 114 A HN 0.437 nan 8.150 nan 0.000 0.497 115 D N 1.346 121.774 120.400 0.047 0.000 2.351 115 D HA 0.388 5.028 4.640 -0.001 0.000 0.251 115 D C 0.610 176.911 176.300 0.001 0.000 1.137 115 D CA 0.835 54.848 54.000 0.022 0.000 0.879 115 D CB 1.149 41.963 40.800 0.024 0.000 1.181 115 D HN 0.694 nan 8.370 nan 0.000 0.448 116 T N -1.098 113.445 114.554 -0.018 0.000 2.930 116 T HA 0.528 4.877 4.350 -0.001 0.000 0.290 116 T C -0.342 174.302 174.700 -0.093 0.000 1.052 116 T CA -1.074 60.992 62.100 -0.057 0.000 1.017 116 T CB 2.588 71.427 68.868 -0.047 0.000 1.137 116 T HN 0.219 nan 8.240 nan 0.000 0.511 117 K N 0.568 120.838 120.400 -0.216 0.000 2.292 117 K HA 0.291 4.611 4.320 -0.001 0.000 0.257 117 K C -1.296 175.169 176.600 -0.226 0.000 0.940 117 K CA -0.732 55.402 56.287 -0.255 0.000 0.811 117 K CB 1.146 33.386 32.500 -0.435 0.000 1.120 117 K HN 0.920 nan 8.250 nan 0.000 0.428 118 H N 3.000 121.967 119.070 -0.171 0.000 2.587 118 H HA 0.331 4.886 4.556 -0.001 0.000 0.325 118 H C -1.375 173.927 175.328 -0.042 0.000 1.012 118 H CA -0.478 55.512 56.048 -0.097 0.000 1.213 118 H CB 1.452 31.201 29.762 -0.023 0.000 1.431 118 H HN 0.572 nan 8.280 nan 0.000 0.492 119 T N 6.221 120.591 114.554 -0.307 0.000 2.848 119 T HA 0.294 4.644 4.350 -0.001 0.000 0.285 119 T C -0.557 173.923 174.700 -0.366 0.000 0.995 119 T CA -0.703 61.212 62.100 -0.307 0.000 0.970 119 T CB 1.530 70.260 68.868 -0.230 0.000 0.976 119 T HN 0.305 nan 8.240 nan 0.000 0.441 120 L N 3.180 124.212 121.223 -0.318 0.000 2.317 120 L HA 0.585 4.925 4.340 -0.001 0.000 0.281 120 L C -1.047 175.675 176.870 -0.247 0.000 1.024 120 L CA -0.518 54.199 54.840 -0.206 0.000 0.810 120 L CB 0.733 42.734 42.059 -0.096 0.000 1.240 120 L HN 0.620 nan 8.230 nan 0.000 0.427 121 Y N 1.692 121.902 120.300 -0.150 0.000 2.446 121 Y HA 0.540 5.089 4.550 -0.001 0.000 0.345 121 Y C -0.306 175.469 175.900 -0.208 0.000 0.984 121 Y CA -0.513 57.548 58.100 -0.064 0.000 1.058 121 Y CB 1.963 40.325 38.460 -0.163 0.000 1.220 121 Y HN 0.451 nan 8.280 nan 0.000 0.455 125 Q N 0.600 120.330 119.800 -0.116 0.000 2.353 125 Q HA 0.556 4.895 4.340 -0.001 0.000 0.268 125 Q C -2.720 173.174 176.000 -0.177 0.000 1.045 125 Q CA -1.914 53.698 55.803 -0.320 0.000 0.811 125 Q CB 2.559 31.059 28.738 -0.395 0.000 1.305 125 Q HN 0.487 nan 8.270 nan 0.000 0.447 126 P HA 0.058 nan 4.420 nan 0.000 0.269 126 P C -0.830 176.405 177.300 -0.109 0.000 1.215 126 P CA 0.087 63.133 63.100 -0.089 0.000 0.780 126 P CB 0.456 32.117 31.700 -0.065 0.000 0.898 127 I N -1.920 118.596 120.570 -0.089 0.000 2.957 127 I HA 0.629 4.799 4.170 -0.001 0.000 0.310 127 I C 0.004 176.083 176.117 -0.065 0.000 1.063 127 I CA -1.208 60.045 61.300 -0.078 0.000 1.033 127 I CB 2.176 40.127 38.000 -0.080 0.000 1.230 127 I HN 0.246 nan 8.210 nan 0.000 0.447 128 S N 2.755 118.425 115.700 -0.050 0.000 2.593 128 S HA 0.398 4.867 4.470 -0.001 0.000 0.269 128 S C 1.204 175.786 174.600 -0.029 0.000 1.334 128 S CA -0.084 58.093 58.200 -0.038 0.000 1.015 128 S CB 1.479 64.663 63.200 -0.027 0.000 0.912 128 S HN 0.996 nan 8.310 nan 0.000 0.541 129 A N 1.118 123.924 122.820 -0.024 0.000 1.940 129 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 129 A C 1.842 179.422 177.584 -0.006 0.000 1.176 129 A CA 2.041 54.065 52.037 -0.021 0.000 0.631 129 A CB -1.313 17.676 19.000 -0.019 0.000 0.814 129 A HN 0.984 nan 8.150 nan 0.000 0.446 130 D N -0.076 120.332 120.400 0.014 0.000 2.084 130 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 130 D C 1.304 177.694 176.300 0.150 0.000 0.990 130 D CA 1.677 55.715 54.000 0.064 0.000 0.826 130 D CB -0.277 40.569 40.800 0.078 0.000 0.971 130 D HN 0.354 nan 8.370 nan 0.000 0.453 131 D N -0.271 120.182 120.400 0.090 0.000 2.123 131 D HA -0.109 4.531 4.640 -0.001 0.000 0.196 131 D C 1.952 178.285 176.300 0.056 0.000 0.992 131 D CA 1.514 55.557 54.000 0.072 0.000 0.833 131 D CB -0.571 40.222 40.800 -0.011 0.000 0.954 131 D HN 0.324 nan 8.370 nan 0.000 0.455 132 A N 0.659 123.477 122.820 -0.003 0.000 1.933 132 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 132 A C 2.106 179.672 177.584 -0.030 0.000 1.175 132 A CA 1.719 53.727 52.037 -0.049 0.000 0.628 132 A CB -0.586 18.368 19.000 -0.078 0.000 0.814 132 A HN 0.269 nan 8.150 nan 0.000 0.444 133 E N -1.002 119.183 120.200 -0.025 0.000 2.110 133 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 133 E C 1.718 178.251 176.600 -0.111 0.000 0.988 133 E CA 1.000 57.353 56.400 -0.078 0.000 0.804 133 E CB -0.223 29.408 29.700 -0.115 0.000 0.745 133 E HN 0.771 nan 8.360 nan 0.000 0.458 134 H N -0.415 118.621 119.070 -0.057 0.000 2.491 134 H HA -0.036 4.520 4.556 -0.001 0.000 0.290 134 H C 1.724 177.021 175.328 -0.053 0.000 1.050 134 H CA 0.882 56.893 56.048 -0.061 0.000 1.309 134 H CB 0.327 30.057 29.762 -0.053 0.000 1.392 134 H HN 0.251 nan 8.280 nan 0.000 0.554 135 L N 0.319 121.579 121.223 0.062 0.000 2.607 135 L HA 0.044 4.383 4.340 -0.001 0.000 0.228 135 L C 2.102 179.005 176.870 0.055 0.000 1.123 135 L CA -0.098 54.771 54.840 0.049 0.000 0.890 135 L CB 0.090 42.163 42.059 0.022 0.000 1.103 135 L HN 0.117 nan 8.230 nan 0.000 0.468 136 L N 0.164 121.395 121.223 0.014 0.000 1.997 136 L HA -0.298 4.042 4.340 -0.001 0.000 0.216 136 L C 2.011 178.908 176.870 0.045 0.000 1.074 136 L CA 1.564 56.418 54.840 0.023 0.000 0.763 136 L CB -0.446 41.601 42.059 -0.020 0.000 0.890 136 L HN 0.376 nan 8.230 nan 0.000 0.434 137 D N -0.648 119.758 120.400 0.010 0.000 2.234 137 D HA -0.034 4.606 4.640 -0.001 0.000 0.205 137 D C 2.163 178.472 176.300 0.015 0.000 0.962 137 D CA 1.222 55.231 54.000 0.016 0.000 0.855 137 D CB 0.120 40.916 40.800 -0.008 0.000 0.951 137 D HN 0.325 nan 8.370 nan 0.000 0.500 138 A N 0.265 123.098 122.820 0.023 0.000 1.897 138 A HA -0.110 4.210 4.320 -0.001 0.000 0.215 138 A C 1.974 179.596 177.584 0.064 0.000 1.181 138 A CA 0.793 52.835 52.037 0.008 0.000 0.620 138 A CB -0.689 18.331 19.000 0.033 0.000 0.821 138 A HN 0.222 nan 8.150 nan 0.000 0.443 139 F N -0.544 119.402 119.950 -0.007 0.000 2.262 139 F HA 0.387 4.914 4.527 -0.001 0.000 0.292 139 F C 1.186 177.054 175.800 0.113 0.000 1.081 139 F CA 1.351 59.384 58.000 0.055 0.000 1.355 139 F CB 0.159 39.131 39.000 -0.046 0.000 1.069 139 F HN 0.549 nan 8.300 nan 0.000 0.506 140 G N 0.322 109.232 108.800 0.183 0.000 2.479 140 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.686 140 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.686 140 G C -2.931 172.054 174.900 0.141 0.000 1.295 140 G CA -0.713 44.437 45.100 0.083 0.000 0.922 140 G HN 0.189 nan 8.290 nan 0.000 0.582 141 P HA 0.556 nan 4.420 nan 0.000 0.274 141 P C -0.588 176.635 177.300 -0.130 0.000 1.231 141 P CA -0.233 62.822 63.100 -0.075 0.000 0.790 141 P CB 1.651 33.260 31.700 -0.151 0.000 0.951 142 V N 3.277 123.063 119.914 -0.214 0.000 2.567 142 V HA 0.242 4.362 4.120 -0.001 0.000 0.298 142 V C -0.031 175.933 176.094 -0.218 0.000 1.047 142 V CA -0.617 61.578 62.300 -0.174 0.000 0.880 142 V CB 1.217 33.008 31.823 -0.054 0.000 1.009 142 V HN 0.639 nan 8.190 nan 0.000 0.429 143 H N 3.987 123.076 119.070 0.033 0.000 2.508 143 H HA 0.593 5.149 4.556 -0.001 0.000 0.344 143 H C 0.088 175.423 175.328 0.012 0.000 1.192 143 H CA -0.781 55.279 56.048 0.019 0.000 1.290 143 H CB 1.406 31.179 29.762 0.018 0.000 1.571 143 H HN 0.586 nan 8.280 nan 0.000 0.555 144 R N 0.643 121.233 120.500 0.149 0.000 2.459 144 R HA 0.587 4.927 4.340 -0.001 0.000 0.281 144 R C -0.088 176.250 176.300 0.064 0.000 1.050 144 R CA -0.782 55.365 56.100 0.077 0.000 1.055 144 R CB 0.463 30.795 30.300 0.053 0.000 1.045 144 R HN 0.560 nan 8.270 nan 0.000 0.495 145 A N 2.385 125.231 122.820 0.043 0.000 2.448 145 A HA 0.111 4.430 4.320 -0.001 0.000 0.239 145 A C 0.084 177.678 177.584 0.016 0.000 1.080 145 A CA -0.177 51.877 52.037 0.029 0.000 0.779 145 A CB 0.057 19.067 19.000 0.018 0.000 1.026 145 A HN 0.908 nan 8.150 nan 0.000 0.499 146 D N -0.007 120.397 120.400 0.006 0.000 2.340 146 D HA 0.107 4.747 4.640 -0.001 0.000 0.251 146 D C 0.927 177.222 176.300 -0.009 0.000 1.080 146 D CA -0.304 53.694 54.000 -0.003 0.000 0.971 146 D CB 1.207 42.001 40.800 -0.009 0.000 1.137 146 D HN 0.285 nan 8.370 nan 0.000 0.475 147 V N 1.807 121.715 119.914 -0.010 0.000 2.688 147 V HA -0.104 4.016 4.120 -0.001 0.000 0.256 147 V C 1.935 178.013 176.094 -0.026 0.000 1.084 147 V CA 2.509 64.801 62.300 -0.013 0.000 1.103 147 V CB -0.826 30.992 31.823 -0.008 0.000 0.688 147 V HN 0.772 nan 8.190 nan 0.000 0.480 148 G N -1.308 107.474 108.800 -0.029 0.000 2.650 148 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.214 148 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.214 148 G C 1.397 176.264 174.900 -0.056 0.000 1.136 148 G CA 0.721 45.795 45.100 -0.044 0.000 0.789 148 G HN 0.627 nan 8.290 nan 0.000 0.536 149 E N -1.075 119.100 120.200 -0.043 0.000 2.228 149 E HA 0.162 4.512 4.350 -0.001 0.000 0.197 149 E C -0.073 176.494 176.600 -0.055 0.000 0.909 149 E CA 0.096 56.472 56.400 -0.040 0.000 0.911 149 E CB 0.378 30.070 29.700 -0.015 0.000 0.887 149 E HN 0.098 nan 8.360 nan 0.000 0.481 150 I N 2.399 122.941 120.570 -0.047 0.000 2.582 150 I HA 0.167 4.337 4.170 -0.001 0.000 0.292 150 I C -0.709 175.385 176.117 -0.038 0.000 1.066 150 I CA -0.578 60.687 61.300 -0.058 0.000 1.053 150 I CB 1.644 39.624 38.000 -0.034 0.000 1.241 150 I HN 0.178 nan 8.210 nan 0.000 0.421 151 N N 2.416 121.097 118.700 -0.032 0.000 2.307 151 N HA 0.235 4.975 4.740 -0.001 0.000 0.248 151 N C -0.836 174.680 175.510 0.010 0.000 1.322 151 N CA -0.266 52.787 53.050 0.005 0.000 0.861 151 N CB 0.913 39.413 38.487 0.021 0.000 1.303 151 N HN 0.517 nan 8.380 nan 0.000 0.498 152 D N 0.271 120.663 120.400 -0.014 0.000 2.734 152 D HA 0.409 5.048 4.640 -0.001 0.000 0.224 152 D C -1.512 174.795 176.300 0.013 0.000 1.222 152 D CA -0.253 53.745 54.000 -0.003 0.000 0.761 152 D CB 1.716 42.480 40.800 -0.060 0.000 1.569 152 D HN 0.107 nan 8.370 nan 0.000 0.477 153 I N 2.091 122.708 120.570 0.078 0.000 2.512 153 I HA 0.458 4.627 4.170 -0.001 0.000 0.287 153 I C -0.130 176.049 176.117 0.104 0.000 1.069 153 I CA -1.027 60.308 61.300 0.059 0.000 1.056 153 I CB 1.938 39.960 38.000 0.036 0.000 1.229 153 I HN 0.190 nan 8.210 nan 0.000 0.429 154 V N 1.429 121.387 119.914 0.073 0.000 3.001 154 V HA 0.665 4.785 4.120 -0.001 0.000 0.314 154 V C -1.793 174.239 176.094 -0.103 0.000 1.099 154 V CA -0.755 61.596 62.300 0.086 0.000 0.989 154 V CB 2.168 34.070 31.823 0.132 0.000 1.040 154 V HN 0.712 nan 8.190 nan 0.000 0.434 155 W N 2.601 123.945 121.300 0.074 0.000 2.475 155 W HA 0.778 5.438 4.660 -0.001 0.000 0.320 155 W C -0.313 176.233 176.519 0.045 0.000 1.022 155 W CA -0.522 56.865 57.345 0.069 0.000 1.240 155 W CB 2.041 31.538 29.460 0.062 0.000 1.328 155 W HN 0.821 nan 8.180 nan 0.000 0.439 156 V N 0.466 120.507 119.914 0.212 0.000 3.141 156 V HA 0.766 4.886 4.120 -0.001 0.000 0.312 156 V C 0.240 176.420 176.094 0.144 0.000 1.157 156 V CA -1.283 61.092 62.300 0.125 0.000 1.041 156 V CB 1.183 33.012 31.823 0.011 0.000 1.071 156 V HN 0.474 nan 8.190 nan 0.000 0.441 157 S N 0.520 116.283 115.700 0.105 0.000 2.589 157 S HA 0.279 4.749 4.470 -0.001 0.000 0.265 157 S C 1.040 175.698 174.600 0.097 0.000 1.342 157 S CA 0.169 58.437 58.200 0.114 0.000 1.005 157 S CB 1.210 64.461 63.200 0.085 0.000 0.909 157 S HN 1.088 nan 8.310 nan 0.000 0.555 158 V N 1.958 121.942 119.914 0.117 0.000 2.407 158 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 158 V C 2.908 179.045 176.094 0.071 0.000 1.055 158 V CA 1.724 64.092 62.300 0.114 0.000 1.049 158 V CB -0.958 30.956 31.823 0.150 0.000 0.662 158 V HN 0.751 nan 8.190 nan 0.000 0.455 159 R N -0.036 120.496 120.500 0.053 0.000 2.073 159 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 159 R C 2.241 178.537 176.300 -0.007 0.000 1.134 159 R CA 1.209 57.323 56.100 0.023 0.000 0.952 159 R CB -0.606 29.706 30.300 0.020 0.000 0.850 159 R HN 0.516 nan 8.270 nan 0.000 0.433 160 E N 0.752 120.944 120.200 -0.014 0.000 2.110 160 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 160 E C 1.952 178.496 176.600 -0.093 0.000 0.988 160 E CA 1.106 57.472 56.400 -0.057 0.000 0.804 160 E CB -0.193 29.474 29.700 -0.056 0.000 0.745 160 E HN 0.273 nan 8.360 nan 0.000 0.458 161 A N 1.574 124.356 122.820 -0.063 0.000 1.908 161 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 161 A C 2.227 179.728 177.584 -0.138 0.000 1.181 161 A CA 1.769 53.736 52.037 -0.116 0.000 0.627 161 A CB -0.560 18.432 19.000 -0.013 0.000 0.818 161 A HN 0.139 nan 8.150 nan 0.000 0.445 162 R N -0.543 119.918 120.500 -0.065 0.000 2.096 162 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 162 R C 1.656 177.898 176.300 -0.096 0.000 1.127 162 R CA 1.567 57.630 56.100 -0.061 0.000 0.968 162 R CB -0.084 30.203 30.300 -0.021 0.000 0.861 162 R HN 0.308 nan 8.270 nan 0.000 0.440 163 K N 0.485 120.822 120.400 -0.104 0.000 2.228 163 K HA -0.066 4.253 4.320 -0.001 0.000 0.202 163 K C 1.989 178.488 176.600 -0.168 0.000 1.051 163 K CA 1.134 57.350 56.287 -0.118 0.000 0.960 163 K CB 0.030 32.467 32.500 -0.105 0.000 0.743 163 K HN 0.478 nan 8.250 nan 0.000 0.458 164 I N -2.402 118.035 120.570 -0.221 0.000 3.941 164 I HA 0.142 4.311 4.170 -0.001 0.000 0.321 164 I C 0.343 176.303 176.117 -0.262 0.000 1.284 164 I CA -0.261 60.857 61.300 -0.304 0.000 1.226 164 I CB 0.076 37.799 38.000 -0.463 0.000 1.045 164 I HN -0.197 nan 8.210 nan 0.000 0.420 165 L N 2.139 123.208 121.223 -0.256 0.000 2.477 165 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 165 L C 1.387 178.114 176.870 -0.240 0.000 1.157 165 L CA -0.002 54.669 54.840 -0.282 0.000 0.889 165 L CB 1.139 42.976 42.059 -0.371 0.000 1.158 165 L HN 0.215 nan 8.230 nan 0.000 0.473 166 S N 1.499 117.032 115.700 -0.278 0.000 2.428 166 S HA -0.026 4.444 4.470 -0.001 0.000 0.230 166 S C 0.446 174.666 174.600 -0.633 0.000 1.014 166 S CA 0.752 58.680 58.200 -0.453 0.000 0.957 166 S CB -0.158 62.685 63.200 -0.595 0.000 0.784 166 S HN 0.534 nan 8.310 nan 0.000 0.499 167 H N 0.074 119.053 119.070 -0.152 0.000 2.524 167 H HA 0.321 4.877 4.556 -0.001 0.000 0.353 167 H C 1.156 176.388 175.328 -0.161 0.000 1.136 167 H CA -0.153 55.789 56.048 -0.177 0.000 1.193 167 H CB 1.516 31.145 29.762 -0.222 0.000 1.558 167 H HN 0.187 nan 8.280 nan 0.000 0.515 168 S N 1.517 117.195 115.700 -0.037 0.000 2.383 168 S HA -0.185 4.285 4.470 -0.001 0.000 0.229 168 S C 1.583 176.158 174.600 -0.042 0.000 1.030 168 S CA 1.768 59.934 58.200 -0.057 0.000 1.002 168 S CB -0.563 62.589 63.200 -0.079 0.000 0.829 168 S HN 0.616 nan 8.310 nan 0.000 0.467 169 T N 2.432 116.954 114.554 -0.054 0.000 2.699 169 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 169 T C 1.326 176.025 174.700 -0.001 0.000 1.036 169 T CA 1.842 63.926 62.100 -0.026 0.000 1.147 169 T CB -0.694 68.147 68.868 -0.044 0.000 0.862 169 T HN 0.459 nan 8.240 nan 0.000 0.446 170 D N 0.632 121.035 120.400 0.005 0.000 2.224 170 D HA 0.023 4.662 4.640 -0.001 0.000 0.205 170 D C 2.121 178.503 176.300 0.135 0.000 0.965 170 D CA 0.742 54.779 54.000 0.061 0.000 0.852 170 D CB -0.102 40.578 40.800 -0.200 0.000 0.947 170 D HN 0.394 nan 8.370 nan 0.000 0.494 171 K N 0.428 120.840 120.400 0.020 0.000 2.155 171 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 171 K C 1.346 177.973 176.600 0.046 0.000 1.052 171 K CA 0.715 57.020 56.287 0.029 0.000 0.948 171 K CB 0.194 32.681 32.500 -0.023 0.000 0.728 171 K HN 0.054 nan 8.250 nan 0.000 0.448 172 D N 0.538 120.950 120.400 0.019 0.000 2.097 172 D HA -0.111 4.528 4.640 -0.001 0.000 0.195 172 D C 1.842 178.137 176.300 -0.009 0.000 0.989 172 D CA 1.377 55.379 54.000 0.003 0.000 0.827 172 D CB -0.347 40.450 40.800 -0.005 0.000 0.966 172 D HN 0.108 nan 8.370 nan 0.000 0.456 173 T N 1.537 116.075 114.554 -0.027 0.000 2.788 173 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 173 T C 1.949 176.608 174.700 -0.069 0.000 1.044 173 T CA 0.499 62.527 62.100 -0.120 0.000 1.139 173 T CB -0.311 68.364 68.868 -0.322 0.000 0.867 173 T HN 0.035 nan 8.240 nan 0.000 0.454 174 L N 1.479 122.753 121.223 0.086 0.000 2.083 174 L HA 0.079 4.418 4.340 -0.001 0.000 0.209 174 L C 2.538 179.475 176.870 0.111 0.000 1.083 174 L CA 1.714 56.636 54.840 0.137 0.000 0.752 174 L CB -0.901 41.336 42.059 0.297 0.000 0.899 174 L HN 0.216 nan 8.230 nan 0.000 0.433 175 A N -1.278 121.577 122.820 0.059 0.000 1.969 175 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 175 A C 2.201 179.783 177.584 -0.002 0.000 1.169 175 A CA 1.771 53.826 52.037 0.029 0.000 0.635 175 A CB -0.915 18.091 19.000 0.010 0.000 0.810 175 A HN 0.316 nan 8.150 nan 0.000 0.445 176 V N -1.359 118.540 119.914 -0.024 0.000 2.453 176 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 176 V C 2.219 178.268 176.094 -0.075 0.000 1.048 176 V CA 1.787 64.045 62.300 -0.070 0.000 1.049 176 V CB -0.979 30.775 31.823 -0.115 0.000 0.672 176 V HN 0.639 nan 8.190 nan 0.000 0.457 177 F N 0.956 120.784 119.950 -0.204 0.000 2.126 177 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 177 F C 2.190 177.862 175.800 -0.213 0.000 1.096 177 F CA 1.778 59.629 58.000 -0.248 0.000 1.255 177 F CB -0.289 38.537 39.000 -0.290 0.000 0.997 177 F HN -0.035 nan 8.300 nan 0.000 0.479 178 V N 0.570 120.455 119.914 -0.048 0.000 2.295 178 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 178 V C 2.200 178.182 176.094 -0.186 0.000 1.049 178 V CA 2.259 64.488 62.300 -0.119 0.000 1.024 178 V CB -0.732 31.090 31.823 -0.002 0.000 0.648 178 V HN 0.318 nan 8.190 nan 0.000 0.447 179 D N -0.319 119.998 120.400 -0.138 0.000 2.104 179 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 179 D C 2.448 178.642 176.300 -0.177 0.000 0.994 179 D CA 1.042 54.966 54.000 -0.127 0.000 0.830 179 D CB -0.223 40.520 40.800 -0.094 0.000 0.959 179 D HN 0.233 nan 8.370 nan 0.000 0.452 180 R N 0.644 120.997 120.500 -0.245 0.000 2.073 180 R HA -0.079 4.260 4.340 -0.001 0.000 0.234 180 R C 2.486 178.579 176.300 -0.344 0.000 1.134 180 R CA 0.416 56.346 56.100 -0.283 0.000 0.952 180 R CB -1.052 29.041 30.300 -0.345 0.000 0.850 180 R HN 0.167 nan 8.270 nan 0.000 0.433 181 V N 1.577 121.186 119.914 -0.509 0.000 2.295 181 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 181 V C 2.262 178.206 176.094 -0.250 0.000 1.049 181 V CA 1.712 63.721 62.300 -0.485 0.000 1.024 181 V CB -0.532 30.915 31.823 -0.627 0.000 0.648 181 V HN 0.389 nan 8.190 nan 0.000 0.447 182 Q N -0.293 119.389 119.800 -0.197 0.000 2.515 182 Q HA -0.190 4.149 4.340 -0.001 0.000 0.215 182 Q C 1.339 177.288 176.000 -0.085 0.000 0.983 182 Q CA 1.119 56.856 55.803 -0.111 0.000 0.905 182 Q CB -0.092 28.593 28.738 -0.089 0.000 0.961 182 Q HN 0.726 nan 8.270 nan 0.000 0.503 183 E N -1.305 118.833 120.200 -0.103 0.000 2.548 183 E HA 0.186 4.536 4.350 -0.001 0.000 0.206 183 E C 0.654 177.224 176.600 -0.050 0.000 1.005 183 E CA 0.231 56.591 56.400 -0.066 0.000 0.951 183 E CB 1.089 30.750 29.700 -0.066 0.000 1.035 183 E HN 0.384 nan 8.360 nan 0.000 0.470 184 G N 1.192 109.957 108.800 -0.060 0.000 2.176 184 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.232 184 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.232 184 G C 1.200 176.088 174.900 -0.019 0.000 0.986 184 G CA 0.173 45.262 45.100 -0.018 0.000 0.643 184 G HN 0.400 nan 8.290 nan 0.000 0.522 185 A N 0.534 123.296 122.820 -0.097 0.000 1.948 185 A HA 0.269 4.588 4.320 -0.001 0.000 0.220 185 A C 2.792 180.327 177.584 -0.081 0.000 1.177 185 A CA 2.819 54.790 52.037 -0.110 0.000 0.636 185 A CB -0.796 18.058 19.000 -0.244 0.000 0.815 185 A HN 1.869 nan 8.150 nan 0.000 0.449 186 A N -0.680 122.023 122.820 -0.194 0.000 2.067 186 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 186 A C 2.234 180.022 177.584 0.341 0.000 1.158 186 A CA 2.178 54.123 52.037 -0.153 0.000 0.661 186 A CB -0.913 17.860 19.000 -0.379 0.000 0.801 186 A HN 0.833 nan 8.150 nan 0.000 0.452 187 T N -3.351 111.355 114.554 0.253 0.000 3.060 187 T HA 0.564 4.913 4.350 -0.001 0.000 0.249 187 T C 0.788 175.626 174.700 0.231 0.000 1.079 187 T CA 0.469 62.737 62.100 0.281 0.000 1.013 187 T CB -0.327 68.653 68.868 0.187 0.000 0.975 187 T HN 0.556 nan 8.240 nan 0.000 0.518 188 A N 1.649 124.602 122.820 0.222 0.000 2.425 188 A HA 0.576 4.895 4.320 -0.001 0.000 0.242 188 A C 0.157 177.910 177.584 0.282 0.000 1.077 188 A CA -0.347 51.833 52.037 0.239 0.000 0.781 188 A CB 0.301 19.465 19.000 0.273 0.000 1.020 188 A HN 0.415 nan 8.150 nan 0.000 0.494 189 Q N 0.331 120.264 119.800 0.221 0.000 2.399 189 Q HA 0.377 4.716 4.340 -0.001 0.000 0.276 189 Q C -1.146 174.892 176.000 0.063 0.000 1.098 189 Q CA -0.875 55.026 55.803 0.162 0.000 0.827 189 Q CB 1.709 30.497 28.738 0.084 0.000 1.386 189 Q HN 0.752 nan 8.270 nan 0.000 0.443 190 N N 1.208 119.890 118.700 -0.031 0.000 2.444 190 N HA 0.425 5.165 4.740 -0.001 0.000 0.262 190 N C -1.688 173.664 175.510 -0.264 0.000 0.974 190 N CA -0.386 52.477 53.050 -0.311 0.000 0.933 190 N CB 0.590 38.938 38.487 -0.232 0.000 1.137 190 N HN 0.416 nan 8.380 nan 0.000 0.498 191 L N 4.725 125.753 121.223 -0.325 0.000 2.325 191 L HA 0.581 4.921 4.340 -0.001 0.000 0.281 191 L C -1.495 175.226 176.870 -0.248 0.000 1.004 191 L CA -0.535 54.164 54.840 -0.235 0.000 0.823 191 L CB 1.001 42.939 42.059 -0.203 0.000 1.236 191 L HN 0.429 nan 8.230 nan 0.000 0.415 192 L N 6.490 127.595 121.223 -0.196 0.000 2.272 192 L HA 0.521 4.861 4.340 -0.001 0.000 0.289 192 L C -0.446 176.382 176.870 -0.071 0.000 1.032 192 L CA -0.491 54.241 54.840 -0.179 0.000 0.810 192 L CB 1.340 43.295 42.059 -0.174 0.000 1.205 192 L HN 0.541 nan 8.230 nan 0.000 0.422 193 I N 3.903 124.461 120.570 -0.020 0.000 2.336 193 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 193 I C -0.420 175.698 176.117 0.001 0.000 0.991 193 I CA -0.684 60.636 61.300 0.033 0.000 1.227 193 I CB 1.917 39.986 38.000 0.114 0.000 1.366 193 I HN 0.264 nan 8.210 nan 0.000 0.466 194 V N 6.852 126.757 119.914 -0.015 0.000 2.409 194 V HA 0.407 4.527 4.120 -0.001 0.000 0.291 194 V C 0.211 176.274 176.094 -0.053 0.000 1.020 194 V CA -0.839 61.447 62.300 -0.023 0.000 0.848 194 V CB 1.482 33.298 31.823 -0.011 0.000 0.990 194 V HN 0.669 nan 8.190 nan 0.000 0.430 195 R N 2.320 122.777 120.500 -0.072 0.000 2.438 195 R HA 0.316 4.655 4.340 -0.001 0.000 0.287 195 R C 0.190 176.410 176.300 -0.132 0.000 1.077 195 R CA -0.583 55.429 56.100 -0.147 0.000 1.034 195 R CB 0.638 30.832 30.300 -0.176 0.000 0.993 195 R HN 0.983 nan 8.270 nan 0.000 0.459 196 H N 0.593 119.616 119.070 -0.079 0.000 2.836 196 H HA 0.252 4.808 4.556 -0.001 0.000 0.368 196 H C -0.072 175.239 175.328 -0.028 0.000 1.164 196 H CA -0.206 55.804 56.048 -0.064 0.000 1.425 196 H CB 0.444 30.153 29.762 -0.089 0.000 1.414 196 H HN 0.656 nan 8.280 nan 0.000 0.614 197 A N 2.254 125.183 122.820 0.183 0.000 2.327 197 A HA 0.175 4.494 4.320 -0.001 0.000 0.255 197 A C 0.331 178.031 177.584 0.194 0.000 1.099 197 A CA -0.483 51.626 52.037 0.120 0.000 0.801 197 A CB -0.052 18.998 19.000 0.084 0.000 1.062 197 A HN 0.912 nan 8.150 nan 0.000 0.496 198 K N -0.046 120.412 120.400 0.096 0.000 2.491 198 K HA 0.253 4.573 4.320 -0.001 0.000 0.279 198 K C -0.022 176.628 176.600 0.084 0.000 1.026 198 K CA 0.636 56.976 56.287 0.089 0.000 1.070 198 K CB -0.005 32.522 32.500 0.046 0.000 0.887 198 K HN 0.761 nan 8.250 nan 0.000 0.481 199 A N 4.154 127.027 122.820 0.089 0.000 2.350 199 A HA 0.351 4.671 4.320 -0.001 0.000 0.318 199 A C -0.909 176.652 177.584 -0.039 0.000 1.132 199 A CA -0.855 51.168 52.037 -0.022 0.000 0.811 199 A CB 0.797 19.733 19.000 -0.108 0.000 1.313 199 A HN 0.752 nan 8.150 nan 0.000 0.454 200 E N 1.381 121.515 120.200 -0.111 0.000 2.481 200 E HA 0.113 4.463 4.350 -0.001 0.000 0.263 200 E C 0.646 177.241 176.600 -0.007 0.000 0.992 200 E CA 0.490 56.858 56.400 -0.054 0.000 0.938 200 E CB 0.454 30.100 29.700 -0.090 0.000 0.933 200 E HN 0.700 nan 8.360 nan 0.000 0.453 201 S N 2.800 118.529 115.700 0.049 0.000 2.560 201 S HA 0.088 4.558 4.470 -0.001 0.000 0.284 201 S C 0.993 175.651 174.600 0.097 0.000 1.327 201 S CA -0.404 57.834 58.200 0.063 0.000 1.055 201 S CB 0.946 64.183 63.200 0.062 0.000 0.868 201 S HN 0.445 nan 8.310 nan 0.000 0.506 202 R N 2.056 122.607 120.500 0.084 0.000 2.152 202 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 202 R C 2.175 178.545 176.300 0.116 0.000 1.117 202 R CA 1.653 57.819 56.100 0.108 0.000 0.981 202 R CB -0.420 29.926 30.300 0.076 0.000 0.870 202 R HN 0.873 nan 8.270 nan 0.000 0.451 203 K N 0.464 120.916 120.400 0.086 0.000 2.167 203 K HA -0.012 4.308 4.320 -0.001 0.000 0.203 203 K C 1.953 178.594 176.600 0.069 0.000 1.052 203 K CA 1.695 58.020 56.287 0.065 0.000 0.956 203 K CB -0.035 32.492 32.500 0.046 0.000 0.735 203 K HN 0.110 nan 8.250 nan 0.000 0.451 204 S N 0.242 116.001 115.700 0.098 0.000 2.439 204 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 204 S C 0.709 175.395 174.600 0.143 0.000 1.029 204 S CA -0.807 57.450 58.200 0.096 0.000 0.946 204 S CB -0.724 62.533 63.200 0.096 0.000 0.797 204 S HN 0.481 nan 8.310 nan 0.000 0.504 205 W N 3.151 124.438 121.300 -0.021 0.000 2.381 205 W HA 0.230 4.890 4.660 -0.000 0.000 0.321 205 W C -0.178 176.319 176.519 -0.036 0.000 1.407 205 W CA -0.203 57.123 57.345 -0.032 0.000 1.274 205 W CB 0.466 29.901 29.460 -0.042 0.000 1.310 205 W HN 0.260 nan 8.180 nan 0.000 0.551 206 K N 4.274 124.259 120.400 -0.692 0.000 2.397 206 K HA 0.164 4.484 4.320 -0.001 0.000 0.202 206 K C 0.956 177.063 176.600 -0.822 0.000 1.022 206 K CA -0.154 55.777 56.287 -0.593 0.000 1.141 206 K CB 0.838 33.103 32.500 -0.391 0.000 0.857 206 K HN 0.483 nan 8.250 nan 0.000 0.514 207 G N 0.736 108.587 108.800 -1.582 0.000 2.736 207 G HA2 0.181 4.141 3.960 -0.001 0.000 0.229 207 G HA3 0.181 4.141 3.960 -0.001 0.000 0.229 207 G C -0.118 174.670 174.900 -0.186 0.000 1.380 207 G CA -0.417 44.166 45.100 -0.863 0.000 1.040 207 G HN 0.147 nan 8.290 nan 0.000 0.568 208 T N -2.677 111.953 114.554 0.127 0.000 2.874 208 T HA 0.254 4.604 4.350 -0.001 0.000 0.281 208 T C 0.894 175.678 174.700 0.140 0.000 0.994 208 T CA 0.475 62.617 62.100 0.071 0.000 1.015 208 T CB 1.665 70.498 68.868 -0.058 0.000 1.028 208 T HN 0.431 nan 8.240 nan 0.000 0.523 209 D N 0.850 121.211 120.400 -0.065 0.000 2.144 209 D HA -0.068 4.572 4.640 -0.001 0.000 0.199 209 D C 2.235 178.196 176.300 -0.565 0.000 0.984 209 D CA 1.439 55.326 54.000 -0.188 0.000 0.834 209 D CB -0.476 40.234 40.800 -0.149 0.000 0.955 209 D HN 0.699 nan 8.370 nan 0.000 0.465 210 A N 0.326 122.611 122.820 -0.892 0.000 1.940 210 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 210 A C 1.863 179.070 177.584 -0.628 0.000 1.176 210 A CA 1.483 52.641 52.037 -1.466 0.000 0.631 210 A CB -0.458 17.704 19.000 -1.397 0.000 0.814 210 A HN 0.300 nan 8.150 nan 0.000 0.446 211 N N -0.797 117.727 118.700 -0.293 0.000 2.336 211 N HA 0.029 4.769 4.740 -0.001 0.000 0.189 211 N C 0.441 175.751 175.510 -0.334 0.000 1.113 211 N CA 0.001 52.981 53.050 -0.117 0.000 0.858 211 N CB -0.057 38.506 38.487 0.127 0.000 0.970 211 N HN 0.464 nan 8.380 nan 0.000 0.471 212 R N 2.712 122.837 120.500 -0.625 0.000 2.446 212 R HA 0.068 4.408 4.340 -0.001 0.000 0.314 212 R C -2.286 173.503 176.300 -0.851 0.000 1.003 212 R CA -0.731 54.556 56.100 -1.356 0.000 1.018 212 R CB 0.556 30.306 30.300 -0.916 0.000 0.945 212 R HN 0.048 nan 8.270 nan 0.000 0.419 213 P HA 0.141 nan 4.420 nan 0.000 0.280 213 P C -0.106 176.994 177.300 -0.333 0.000 1.272 213 P CA -0.557 62.261 63.100 -0.471 0.000 0.819 213 P CB 0.827 32.297 31.700 -0.383 0.000 1.122 214 I N -1.654 118.799 120.570 -0.195 0.000 3.079 214 I HA 0.364 4.533 4.170 -0.001 0.000 0.295 214 I C 0.598 176.663 176.117 -0.086 0.000 1.094 214 I CA -0.506 60.730 61.300 -0.107 0.000 1.295 214 I CB 0.263 38.240 38.000 -0.039 0.000 1.443 214 I HN 0.307 nan 8.210 nan 0.000 0.607 215 T N 0.002 114.531 114.554 -0.041 0.000 2.881 215 T HA 0.417 4.766 4.350 -0.001 0.000 0.278 215 T C -1.864 172.826 174.700 -0.016 0.000 0.982 215 T CA -1.645 60.439 62.100 -0.026 0.000 0.989 215 T CB 1.278 70.143 68.868 -0.006 0.000 1.058 215 T HN 0.477 nan 8.240 nan 0.000 0.529 216 P HA -0.067 nan 4.420 nan 0.000 0.216 216 P C 1.339 178.632 177.300 -0.012 0.000 1.153 216 P CA 1.293 64.382 63.100 -0.018 0.000 0.858 216 P CB 0.054 31.744 31.700 -0.018 0.000 0.789 217 K N -0.978 119.420 120.400 -0.003 0.000 2.097 217 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 217 K C 2.348 178.957 176.600 0.016 0.000 1.049 217 K CA 1.495 57.785 56.287 0.004 0.000 0.933 217 K CB -1.016 31.488 32.500 0.007 0.000 0.717 217 K HN 0.158 nan 8.250 nan 0.000 0.442 218 G N 1.312 110.123 108.800 0.018 0.000 2.418 218 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.217 218 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.217 218 G C 1.633 176.558 174.900 0.041 0.000 1.158 218 G CA 0.992 46.112 45.100 0.033 0.000 0.771 218 G HN 0.352 nan 8.290 nan 0.000 0.545 219 A N 1.055 123.891 122.820 0.027 0.000 1.908 219 A HA 0.407 4.727 4.320 -0.001 0.000 0.218 219 A C 2.052 179.679 177.584 0.072 0.000 1.181 219 A CA 1.669 53.731 52.037 0.041 0.000 0.627 219 A CB -0.833 18.171 19.000 0.005 0.000 0.818 219 A HN 0.961 nan 8.150 nan 0.000 0.445 223 F N 2.192 122.155 119.950 0.022 0.000 2.102 223 F HA 0.040 4.567 4.527 -0.001 0.000 0.298 223 F C 2.512 178.322 175.800 0.018 0.000 1.105 223 F CA 2.534 60.550 58.000 0.026 0.000 1.239 223 F CB -0.146 38.863 39.000 0.016 0.000 0.991 223 F HN 0.300 nan 8.300 nan 0.000 0.474 224 A N -0.119 122.832 122.820 0.219 0.000 1.972 224 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 224 A C 2.029 179.611 177.584 -0.002 0.000 1.169 224 A CA 1.581 53.675 52.037 0.095 0.000 0.635 224 A CB -1.142 17.918 19.000 0.100 0.000 0.810 224 A HN 0.488 nan 8.150 nan 0.000 0.446 225 L N 0.280 121.513 121.223 0.017 0.000 2.201 225 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 225 L C 1.727 178.596 176.870 -0.002 0.000 1.105 225 L CA 1.729 56.580 54.840 0.018 0.000 0.775 225 L CB -0.710 41.372 42.059 0.038 0.000 0.913 225 L HN 0.303 nan 8.230 nan 0.000 0.440 226 N N 0.738 119.399 118.700 -0.065 0.000 2.061 226 N HA -0.251 4.489 4.740 -0.001 0.000 0.193 226 N C 1.851 177.339 175.510 -0.036 0.000 1.030 226 N CA 1.879 54.882 53.050 -0.078 0.000 0.856 226 N CB -0.451 37.910 38.487 -0.211 0.000 1.023 226 N HN 0.557 nan 8.380 nan 0.000 0.424 227 R N 0.789 121.235 120.500 -0.090 0.000 2.152 227 R HA -0.009 4.331 4.340 -0.001 0.000 0.232 227 R C 1.011 177.353 176.300 0.070 0.000 1.117 227 R CA 1.059 57.121 56.100 -0.062 0.000 0.981 227 R CB -0.099 30.041 30.300 -0.266 0.000 0.870 227 R HN 0.126 nan 8.270 nan 0.000 0.451 228 E N 1.531 121.768 120.200 0.063 0.000 2.060 228 E HA -0.025 4.325 4.350 -0.001 0.000 0.189 228 E C 2.282 179.016 176.600 0.223 0.000 0.974 228 E CA 0.787 57.268 56.400 0.134 0.000 0.808 228 E CB -0.273 29.503 29.700 0.127 0.000 0.768 228 E HN 0.361 nan 8.360 nan 0.000 0.453 229 L N 0.900 122.249 121.223 0.209 0.000 2.131 229 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 229 L C 2.445 179.474 176.870 0.265 0.000 1.092 229 L CA 1.056 56.063 54.840 0.277 0.000 0.759 229 L CB -0.590 41.558 42.059 0.148 0.000 0.903 229 L HN 0.047 nan 8.230 nan 0.000 0.435 230 A N -0.931 122.001 122.820 0.186 0.000 2.076 230 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 230 A C 2.281 179.939 177.584 0.124 0.000 1.160 230 A CA 1.610 53.756 52.037 0.181 0.000 0.653 230 A CB -1.048 18.109 19.000 0.262 0.000 0.801 230 A HN 0.578 nan 8.150 nan 0.000 0.455 231 C N -1.933 117.392 119.300 0.041 0.000 2.449 231 C HA 0.062 4.521 4.460 -0.001 0.000 0.283 231 C C 1.328 175.981 174.990 -0.562 0.000 1.453 231 C CA 0.254 59.091 59.018 -0.302 0.000 1.779 231 C CB -1.754 25.668 27.740 -0.530 0.000 1.779 231 C HN 0.618 nan 8.230 nan 0.000 0.546 232 F N 0.394 120.361 119.950 0.030 0.000 2.668 232 F HA 0.238 4.765 4.527 -0.001 0.000 0.301 232 F C 0.897 176.704 175.800 0.011 0.000 1.106 232 F CA -0.298 57.726 58.000 0.041 0.000 1.289 232 F CB -0.936 38.097 39.000 0.055 0.000 1.006 232 F HN 0.042 nan 8.300 nan 0.000 0.535 233 N N 1.736 120.483 118.700 0.078 0.000 2.669 233 N HA -0.165 4.575 4.740 -0.001 0.000 0.266 233 N C -2.741 172.800 175.510 0.052 0.000 1.024 233 N CA -0.037 53.034 53.050 0.034 0.000 0.766 233 N CB -0.394 38.087 38.487 -0.010 0.000 0.898 233 N HN 0.076 nan 8.380 nan 0.000 0.548 234 P HA 0.106 nan 4.420 nan 0.000 0.276 234 P C 0.394 177.693 177.300 -0.002 0.000 1.264 234 P CA 0.018 63.140 63.100 0.037 0.000 0.769 234 P CB 0.813 32.542 31.700 0.049 0.000 0.840 235 T N 0.602 115.142 114.554 -0.025 0.000 3.010 235 T HA 0.215 4.564 4.350 -0.001 0.000 0.257 235 T C 0.643 175.308 174.700 -0.057 0.000 1.020 235 T CA -0.216 61.847 62.100 -0.060 0.000 0.938 235 T CB 0.201 69.022 68.868 -0.078 0.000 1.049 235 T HN 0.288 nan 8.240 nan 0.000 0.522 236 R N 1.118 121.594 120.500 -0.040 0.000 2.409 236 R HA 0.665 5.005 4.340 -0.001 0.000 0.313 236 R C -1.293 174.990 176.300 -0.027 0.000 0.953 236 R CA -0.567 55.510 56.100 -0.039 0.000 0.849 236 R CB 1.924 32.195 30.300 -0.048 0.000 1.171 236 R HN 0.243 nan 8.270 nan 0.000 0.458 237 L N 2.211 123.426 121.223 -0.014 0.000 2.346 237 L HA 0.821 5.161 4.340 -0.001 0.000 0.276 237 L C -0.246 176.630 176.870 0.010 0.000 1.006 237 L CA -0.850 53.991 54.840 0.002 0.000 0.817 237 L CB 1.964 44.036 42.059 0.021 0.000 1.272 237 L HN 0.696 nan 8.230 nan 0.000 0.421 238 A N 1.771 124.594 122.820 0.005 0.000 2.515 238 A HA 0.901 5.220 4.320 -0.001 0.000 0.296 238 A C -0.745 176.844 177.584 0.008 0.000 1.094 238 A CA -0.533 51.512 52.037 0.013 0.000 0.718 238 A CB 2.379 21.372 19.000 -0.012 0.000 1.307 238 A HN 0.571 nan 8.150 nan 0.000 0.408 239 T N -0.635 113.924 114.554 0.009 0.000 2.830 239 T HA 0.522 4.872 4.350 -0.001 0.000 0.322 239 T C -0.436 174.221 174.700 -0.072 0.000 1.501 239 T CA 0.285 62.363 62.100 -0.037 0.000 1.036 239 T CB 1.326 70.172 68.868 -0.038 0.000 1.379 239 T HN 1.733 nan 8.240 nan 0.000 0.493 240 S N 2.649 118.277 115.700 -0.120 0.000 2.562 240 S HA 0.333 4.802 4.470 -0.001 0.000 0.281 240 S C -1.173 173.348 174.600 -0.132 0.000 1.333 240 S CA -0.952 57.166 58.200 -0.137 0.000 1.052 240 S CB 0.830 63.939 63.200 -0.152 0.000 0.884 240 S HN 0.617 nan 8.310 nan 0.000 0.506 241 P HA -0.061 nan 4.420 nan 0.000 0.226 241 P C 0.214 177.633 177.300 0.198 0.000 1.153 241 P CA 0.424 63.435 63.100 -0.149 0.000 0.777 241 P CB -0.108 31.597 31.700 0.007 0.000 0.794 242 W N 0.279 121.557 121.300 -0.036 0.000 2.257 242 W HA -0.045 4.614 4.660 -0.000 0.000 0.337 242 W C 1.702 178.166 176.519 -0.092 0.000 1.321 242 W CA -1.330 56.007 57.345 -0.013 0.000 1.267 242 W CB 0.461 29.997 29.460 0.126 0.000 1.187 242 W HN -0.063 nan 8.180 nan 0.000 0.565 243 L N 4.699 125.969 121.223 0.077 0.000 2.043 243 L HA -0.299 4.041 4.340 -0.001 0.000 0.212 243 L C 2.823 179.644 176.870 -0.082 0.000 1.075 243 L CA 2.056 56.872 54.840 -0.040 0.000 0.752 243 L CB -0.728 41.263 42.059 -0.114 0.000 0.891 243 L HN 0.483 nan 8.230 nan 0.000 0.432 244 R N -1.714 118.704 120.500 -0.138 0.000 2.127 244 R HA -0.166 4.174 4.340 -0.001 0.000 0.238 244 R C 2.121 178.330 176.300 -0.152 0.000 1.134 244 R CA 1.844 57.805 56.100 -0.231 0.000 0.975 244 R CB -1.526 28.486 30.300 -0.481 0.000 0.865 244 R HN 0.422 nan 8.270 nan 0.000 0.447 245 C N 0.908 120.147 119.300 -0.103 0.000 2.492 245 C HA 0.094 4.553 4.460 -0.001 0.000 0.279 245 C C 2.666 177.632 174.990 -0.040 0.000 1.335 245 C CA 0.287 59.258 59.018 -0.078 0.000 1.734 245 C CB -0.398 27.234 27.740 -0.180 0.000 2.027 245 C HN 0.569 nan 8.230 nan 0.000 0.496 246 Q N 0.798 120.574 119.800 -0.040 0.000 2.050 246 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 246 Q C 1.907 177.910 176.000 0.006 0.000 0.980 246 Q CA 1.489 57.279 55.803 -0.022 0.000 0.840 246 Q CB -0.248 28.472 28.738 -0.030 0.000 0.898 246 Q HN 0.713 nan 8.270 nan 0.000 0.424 247 E N -0.226 119.970 120.200 -0.007 0.000 2.338 247 E HA -0.103 4.247 4.350 -0.001 0.000 0.197 247 E C 1.715 178.331 176.600 0.026 0.000 1.007 247 E CA 1.008 57.410 56.400 0.004 0.000 0.849 247 E CB 0.067 29.752 29.700 -0.025 0.000 0.774 247 E HN 0.288 nan 8.360 nan 0.000 0.506 248 T N 0.853 115.423 114.554 0.027 0.000 2.904 248 T HA 0.000 4.350 4.350 -0.001 0.000 0.267 248 T C 1.607 176.337 174.700 0.050 0.000 1.059 248 T CA 0.716 62.844 62.100 0.047 0.000 1.137 248 T CB 0.143 69.044 68.868 0.056 0.000 0.879 248 T HN 0.111 nan 8.240 nan 0.000 0.467 249 L N 0.965 122.215 121.223 0.045 0.000 2.766 249 L HA 0.177 4.517 4.340 -0.001 0.000 0.242 249 L C 2.335 179.251 176.870 0.078 0.000 1.136 249 L CA -0.082 54.790 54.840 0.054 0.000 0.933 249 L CB 0.036 42.119 42.059 0.041 0.000 1.241 249 L HN 0.205 nan 8.230 nan 0.000 0.522 250 Q N 0.197 120.046 119.800 0.082 0.000 2.119 250 Q HA -0.121 4.219 4.340 -0.001 0.000 0.201 250 Q C 1.782 177.881 176.000 0.164 0.000 0.972 250 Q CA 1.930 57.799 55.803 0.110 0.000 0.847 250 Q CB -0.827 27.960 28.738 0.081 0.000 0.903 250 Q HN 0.208 nan 8.270 nan 0.000 0.433 251 V N 0.614 120.624 119.914 0.159 0.000 2.343 251 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 251 V C 2.262 178.504 176.094 0.247 0.000 1.051 251 V CA 1.617 64.060 62.300 0.239 0.000 1.036 251 V CB -0.738 31.223 31.823 0.231 0.000 0.654 251 V HN 0.441 nan 8.190 nan 0.000 0.451 252 L N 0.128 121.431 121.223 0.133 0.000 2.046 252 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 252 L C 2.663 179.602 176.870 0.115 0.000 1.077 252 L CA 2.429 57.323 54.840 0.090 0.000 0.747 252 L CB -0.792 41.300 42.059 0.055 0.000 0.896 252 L HN 0.346 nan 8.230 nan 0.000 0.432 253 S N -1.485 114.296 115.700 0.136 0.000 2.359 253 S HA -0.291 4.179 4.470 -0.001 0.000 0.224 253 S C 1.836 176.542 174.600 0.178 0.000 1.035 253 S CA 1.569 59.849 58.200 0.133 0.000 1.018 253 S CB -0.775 62.507 63.200 0.137 0.000 0.876 253 S HN 0.658 nan 8.310 nan 0.000 0.448 254 W N 1.922 123.251 121.300 0.047 0.000 2.333 254 W HA -0.138 4.522 4.660 -0.000 0.000 0.316 254 W C 2.426 178.977 176.519 0.054 0.000 1.215 254 W CA 1.964 59.340 57.345 0.052 0.000 1.278 254 W CB -0.849 28.646 29.460 0.058 0.000 1.154 254 W HN 0.396 nan 8.180 nan 0.000 0.486 255 Q N -1.114 118.674 119.800 -0.020 0.000 2.061 255 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 255 Q C 2.119 178.022 176.000 -0.161 0.000 0.984 255 Q CA 2.693 58.347 55.803 -0.248 0.000 0.846 255 Q CB -0.830 27.890 28.738 -0.030 0.000 0.902 255 Q HN 0.457 nan 8.270 nan 0.000 0.421 256 T N -2.588 111.954 114.554 -0.021 0.000 3.100 256 T HA 0.044 4.393 4.350 -0.001 0.000 0.253 256 T C 0.139 174.909 174.700 0.116 0.000 1.118 256 T CA 0.344 62.483 62.100 0.065 0.000 1.058 256 T CB 0.046 68.942 68.868 0.047 0.000 0.953 256 T HN 0.338 nan 8.240 nan 0.000 0.515 257 E N 0.757 120.974 120.200 0.028 0.000 2.476 257 E HA -0.150 4.199 4.350 -0.001 0.000 0.251 257 E C -0.828 175.789 176.600 0.029 0.000 1.130 257 E CA 0.013 56.434 56.400 0.035 0.000 0.736 257 E CB -0.724 29.017 29.700 0.069 0.000 1.298 257 E HN 0.452 nan 8.360 nan 0.000 0.400 258 R N 0.115 120.625 120.500 0.017 0.000 2.246 258 R HA 0.338 4.678 4.340 -0.001 0.000 0.332 258 R C -2.258 174.057 176.300 0.025 0.000 0.974 258 R CA -2.190 53.904 56.100 -0.009 0.000 0.837 258 R CB 0.537 30.820 30.300 -0.028 0.000 1.145 258 R HN -0.024 nan 8.270 nan 0.000 0.467 262 H N 4.672 123.749 119.070 0.010 0.000 2.722 262 H HA 0.338 4.894 4.556 -0.001 0.000 0.328 262 H C 0.036 175.361 175.328 -0.004 0.000 1.067 262 H CA -0.234 55.821 56.048 0.012 0.000 1.447 262 H CB 1.029 30.811 29.762 0.033 0.000 1.469 262 H HN 0.315 nan 8.280 nan 0.000 0.544 263 I N 3.547 124.167 120.570 0.083 0.000 2.555 263 I HA 0.019 4.188 4.170 -0.001 0.000 0.275 263 I C 0.322 176.427 176.117 -0.020 0.000 1.082 263 I CA -0.522 60.794 61.300 0.027 0.000 1.167 263 I CB 0.865 38.869 38.000 0.007 0.000 1.312 263 I HN 0.618 nan 8.210 nan 0.000 0.493 264 N N 2.060 120.756 118.700 -0.007 0.000 2.258 264 N HA -0.159 4.581 4.740 -0.001 0.000 0.187 264 N C 1.852 177.306 175.510 -0.094 0.000 1.012 264 N CA 1.781 54.792 53.050 -0.065 0.000 0.870 264 N CB -0.244 38.243 38.487 0.000 0.000 0.977 264 N HN 0.613 nan 8.380 nan 0.000 0.434 265 T N -2.132 112.403 114.554 -0.032 0.000 3.215 265 T HA 0.144 4.494 4.350 -0.001 0.000 0.254 265 T C 1.306 176.010 174.700 0.006 0.000 1.149 265 T CA 0.271 62.372 62.100 0.001 0.000 1.042 265 T CB -0.255 68.633 68.868 0.034 0.000 0.966 265 T HN 0.138 nan 8.240 nan 0.000 0.534 266 L N 1.674 122.866 121.223 -0.050 0.000 2.808 266 L HA 0.258 4.598 4.340 -0.001 0.000 0.246 266 L C 1.246 178.063 176.870 -0.088 0.000 1.153 266 L CA -0.362 54.454 54.840 -0.039 0.000 0.956 266 L CB 0.021 42.062 42.059 -0.030 0.000 1.270 266 L HN 0.380 nan 8.230 nan 0.000 0.528 267 T N -3.963 110.433 114.554 -0.263 0.000 2.766 267 T HA 0.071 4.420 4.350 -0.001 0.000 0.295 267 T C 1.054 175.557 174.700 -0.329 0.000 1.024 267 T CA -0.378 61.375 62.100 -0.579 0.000 1.018 267 T CB 1.250 69.391 68.868 -1.211 0.000 1.002 267 T HN 0.144 nan 8.240 nan 0.000 0.532 268 E N 0.434 120.360 120.200 -0.458 0.000 2.110 268 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 268 E C 1.678 178.285 176.600 0.012 0.000 0.988 268 E CA 1.365 57.681 56.400 -0.141 0.000 0.804 268 E CB -0.043 29.564 29.700 -0.155 0.000 0.745 268 E HN 0.645 nan 8.360 nan 0.000 0.458 269 D N 0.554 120.959 120.400 0.009 0.000 2.097 269 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 269 D C 1.950 178.253 176.300 0.005 0.000 0.984 269 D CA 1.324 55.353 54.000 0.048 0.000 0.826 269 D CB -0.360 40.518 40.800 0.130 0.000 0.973 269 D HN 0.144 nan 8.370 nan 0.000 0.460 270 A N 0.683 123.494 122.820 -0.016 0.000 1.883 270 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 270 A C 2.137 179.755 177.584 0.057 0.000 1.186 270 A CA 1.292 53.340 52.037 0.019 0.000 0.624 270 A CB -1.057 17.942 19.000 -0.002 0.000 0.822 270 A HN 0.255 nan 8.150 nan 0.000 0.444 271 F N 1.037 120.950 119.950 -0.063 0.000 2.102 271 F HA -0.053 4.474 4.527 -0.001 0.000 0.298 271 F C 2.503 178.274 175.800 -0.049 0.000 1.105 271 F CA 1.121 59.097 58.000 -0.041 0.000 1.239 271 F CB -0.635 38.334 39.000 -0.052 0.000 0.991 271 F HN 0.242 nan 8.300 nan 0.000 0.474 272 A N -0.108 122.602 122.820 -0.184 0.000 1.933 272 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 272 A C 2.114 179.516 177.584 -0.305 0.000 1.175 272 A CA 1.978 53.851 52.037 -0.274 0.000 0.628 272 A CB -0.792 18.151 19.000 -0.095 0.000 0.814 272 A HN 0.577 nan 8.150 nan 0.000 0.444 273 E N -1.316 118.716 120.200 -0.280 0.000 2.051 273 E HA -0.038 4.311 4.350 -0.001 0.000 0.189 273 E C -0.027 176.149 176.600 -0.707 0.000 0.979 273 E CA 0.853 56.972 56.400 -0.467 0.000 0.803 273 E CB 0.032 29.464 29.700 -0.446 0.000 0.761 273 E HN 0.658 nan 8.360 nan 0.000 0.451 274 H N -0.342 118.669 119.070 -0.099 0.000 2.607 274 H HA 0.133 4.689 4.556 -0.001 0.000 0.248 274 H C -1.988 173.296 175.328 -0.072 0.000 1.355 274 H CA -1.755 54.248 56.048 -0.074 0.000 1.524 274 H CB 1.020 30.769 29.762 -0.021 0.000 1.563 274 H HN 0.127 nan 8.280 nan 0.000 0.509 275 P HA -0.112 nan 4.420 nan 0.000 0.218 275 P C 1.368 178.757 177.300 0.147 0.000 1.149 275 P CA 1.013 64.049 63.100 -0.107 0.000 0.817 275 P CB 0.433 31.893 31.700 -0.399 0.000 0.785 276 A N -0.074 122.812 122.820 0.110 0.000 1.968 276 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 276 A C 2.413 180.110 177.584 0.189 0.000 1.169 276 A CA 1.177 53.302 52.037 0.147 0.000 0.638 276 A CB -1.455 17.594 19.000 0.082 0.000 0.812 276 A HN 0.053 nan 8.150 nan 0.000 0.446 277 V N -0.129 119.876 119.914 0.153 0.000 2.427 277 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 277 V C 2.730 178.913 176.094 0.148 0.000 1.051 277 V CA 2.196 64.567 62.300 0.119 0.000 1.048 277 V CB -0.679 31.196 31.823 0.086 0.000 0.666 277 V HN 0.541 nan 8.190 nan 0.000 0.456 278 S N -1.089 114.739 115.700 0.213 0.000 2.368 278 S HA -0.225 4.244 4.470 -0.001 0.000 0.225 278 S C 1.620 176.349 174.600 0.216 0.000 1.030 278 S CA 1.598 59.933 58.200 0.224 0.000 0.999 278 S CB -0.402 63.028 63.200 0.384 0.000 0.844 278 S HN 0.815 nan 8.310 nan 0.000 0.459 279 W N 1.746 123.114 121.300 0.113 0.000 2.358 279 W HA -0.124 4.535 4.660 -0.001 0.000 0.303 279 W C 1.461 178.065 176.519 0.141 0.000 1.208 279 W CA 0.746 58.158 57.345 0.112 0.000 1.274 279 W CB -0.404 29.073 29.460 0.027 0.000 1.138 279 W HN 0.241 nan 8.180 nan 0.000 0.515 280 L N 1.788 123.034 121.223 0.040 0.000 2.012 280 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 280 L C 2.948 179.744 176.870 -0.123 0.000 1.073 280 L CA 2.777 57.578 54.840 -0.066 0.000 0.748 280 L CB -1.532 40.547 42.059 0.034 0.000 0.891 280 L HN 0.017 nan 8.230 nan 0.000 0.431 281 A N -1.357 121.438 122.820 -0.043 0.000 1.902 281 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 281 A C 2.279 179.822 177.584 -0.069 0.000 1.181 281 A CA 1.777 53.791 52.037 -0.038 0.000 0.623 281 A CB -0.983 18.024 19.000 0.012 0.000 0.818 281 A HN 0.413 nan 8.150 nan 0.000 0.443 282 F N 0.564 120.354 119.950 -0.267 0.000 2.146 282 F HA -0.114 4.412 4.527 -0.000 0.000 0.298 282 F C 2.259 177.777 175.800 -0.469 0.000 1.096 282 F CA 2.018 59.818 58.000 -0.334 0.000 1.275 282 F CB -0.172 38.619 39.000 -0.349 0.000 1.008 282 F HN 0.194 nan 8.300 nan 0.000 0.480 283 R N 0.874 121.000 120.500 -0.625 0.000 2.120 283 R HA -0.176 4.164 4.340 -0.001 0.000 0.234 283 R C 2.086 178.161 176.300 -0.374 0.000 1.123 283 R CA 1.667 57.364 56.100 -0.672 0.000 0.975 283 R CB -0.735 29.119 30.300 -0.744 0.000 0.866 283 R HN 0.340 nan 8.270 nan 0.000 0.446 284 E N -0.097 119.938 120.200 -0.274 0.000 2.150 284 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 284 E C 1.559 178.044 176.600 -0.193 0.000 0.985 284 E CA 1.317 57.611 56.400 -0.176 0.000 0.814 284 E CB -0.074 29.554 29.700 -0.120 0.000 0.752 284 E HN 0.294 nan 8.360 nan 0.000 0.466 285 Q N -0.071 119.572 119.800 -0.262 0.000 2.119 285 Q HA -0.049 4.291 4.340 -0.001 0.000 0.201 285 Q C 2.436 178.262 176.000 -0.289 0.000 0.972 285 Q CA 1.124 56.769 55.803 -0.263 0.000 0.847 285 Q CB -0.203 28.348 28.738 -0.313 0.000 0.903 285 Q HN 0.442 nan 8.270 nan 0.000 0.433 286 I N 0.296 120.633 120.570 -0.387 0.000 2.252 286 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 286 I C 2.095 178.110 176.117 -0.170 0.000 1.102 286 I CA 1.156 62.273 61.300 -0.304 0.000 1.385 286 I CB -0.326 37.470 38.000 -0.339 0.000 1.064 286 I HN 0.144 nan 8.210 nan 0.000 0.414 287 T N 0.145 114.607 114.554 -0.154 0.000 2.684 287 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 287 T C 1.925 176.580 174.700 -0.075 0.000 1.036 287 T CA 1.188 63.235 62.100 -0.089 0.000 1.148 287 T CB -0.147 68.674 68.868 -0.078 0.000 0.863 287 T HN 0.287 nan 8.240 nan 0.000 0.436 288 Q N 0.633 120.378 119.800 -0.093 0.000 2.084 288 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 288 Q C 2.668 178.629 176.000 -0.065 0.000 0.978 288 Q CA 1.451 57.210 55.803 -0.073 0.000 0.844 288 Q CB -1.104 27.585 28.738 -0.081 0.000 0.898 288 Q HN 0.500 nan 8.270 nan 0.000 0.426 289 T N 2.043 116.545 114.554 -0.087 0.000 2.652 289 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 289 T C 2.104 176.784 174.700 -0.033 0.000 1.039 289 T CA 1.047 63.105 62.100 -0.070 0.000 1.153 289 T CB -0.329 68.477 68.868 -0.104 0.000 0.863 289 T HN 0.153 nan 8.240 nan 0.000 0.428 290 L N 0.978 122.182 121.223 -0.031 0.000 2.083 290 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 290 L C 2.574 179.450 176.870 0.011 0.000 1.083 290 L CA 0.952 55.795 54.840 0.004 0.000 0.752 290 L CB -0.491 41.572 42.059 0.006 0.000 0.899 290 L HN 0.225 nan 8.230 nan 0.000 0.433 291 N N -0.524 118.172 118.700 -0.006 0.000 2.171 291 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 291 N C 2.038 177.548 175.510 -0.000 0.000 1.021 291 N CA 1.696 54.744 53.050 -0.003 0.000 0.854 291 N CB -0.249 38.230 38.487 -0.014 0.000 0.994 291 N HN 0.334 nan 8.380 nan 0.000 0.426 292 S N 0.254 115.949 115.700 -0.008 0.000 2.496 292 S HA 0.104 4.574 4.470 -0.001 0.000 0.224 292 S C 0.640 175.244 174.600 0.007 0.000 0.996 292 S CA -0.098 58.098 58.200 -0.007 0.000 0.927 292 S CB 0.087 63.275 63.200 -0.020 0.000 0.774 292 S HN 0.223 nan 8.310 nan 0.000 0.524 293 R N 0.781 121.293 120.500 0.021 0.000 3.641 293 R HA -0.132 4.208 4.340 -0.001 0.000 0.286 293 R C -0.890 175.431 176.300 0.034 0.000 1.153 293 R CA 1.019 57.147 56.100 0.047 0.000 0.775 293 R CB -2.268 28.072 30.300 0.067 0.000 1.215 293 R HN 0.665 nan 8.270 nan 0.000 0.474 294 E N -0.313 119.893 120.200 0.011 0.000 2.235 294 E HA 0.318 4.667 4.350 -0.001 0.000 0.265 294 E C -0.353 176.245 176.600 -0.004 0.000 0.940 294 E CA -0.729 55.671 56.400 0.000 0.000 0.819 294 E CB 1.503 31.191 29.700 -0.021 0.000 1.206 294 E HN -0.061 nan 8.360 nan 0.000 0.409 295 T N 1.631 116.188 114.554 0.004 0.000 2.817 295 T HA 0.249 4.598 4.350 -0.001 0.000 0.293 295 T C -0.385 174.294 174.700 -0.034 0.000 0.964 295 T CA -0.209 61.886 62.100 -0.009 0.000 1.085 295 T CB 0.835 69.728 68.868 0.042 0.000 0.921 295 T HN 0.271 nan 8.240 nan 0.000 0.502 296 T N 2.964 117.477 114.554 -0.068 0.000 2.824 296 T HA 0.645 4.995 4.350 -0.001 0.000 0.280 296 T C -0.238 174.417 174.700 -0.074 0.000 0.995 296 T CA -0.646 61.410 62.100 -0.074 0.000 1.009 296 T CB 1.293 70.099 68.868 -0.105 0.000 0.955 296 T HN 0.673 nan 8.240 nan 0.000 0.452 297 A N 3.731 126.523 122.820 -0.047 0.000 2.304 297 A HA 0.752 5.072 4.320 -0.001 0.000 0.314 297 A C -0.736 176.831 177.584 -0.029 0.000 1.187 297 A CA -0.649 51.367 52.037 -0.035 0.000 0.810 297 A CB 0.485 19.481 19.000 -0.007 0.000 1.183 297 A HN 0.729 nan 8.150 nan 0.000 0.487 298 I N 3.224 123.778 120.570 -0.027 0.000 2.447 298 I HA 0.358 4.528 4.170 -0.001 0.000 0.287 298 I C -0.174 175.935 176.117 -0.013 0.000 1.023 298 I CA -0.320 60.971 61.300 -0.014 0.000 1.083 298 I CB 1.031 39.028 38.000 -0.005 0.000 1.245 298 I HN 0.782 nan 8.210 nan 0.000 0.434 302 R N 1.749 122.242 120.500 -0.012 0.000 2.112 302 R HA -0.100 4.240 4.340 -0.001 0.000 0.242 302 R C -0.961 175.244 176.300 -0.158 0.000 1.137 302 R CA 2.273 58.308 56.100 -0.109 0.000 0.944 302 R CB -0.921 29.337 30.300 -0.071 0.000 0.857 302 R HN 0.391 nan 8.270 nan 0.000 0.435 303 P HA -0.090 nan 4.420 nan 0.000 0.218 303 P C 1.514 178.545 177.300 -0.448 0.000 1.149 303 P CA 1.189 64.209 63.100 -0.133 0.000 0.817 303 P CB -0.088 31.625 31.700 0.021 0.000 0.785 304 V N 0.308 119.859 119.914 -0.605 0.000 2.427 304 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 304 V C 2.739 178.354 176.094 -0.799 0.000 1.051 304 V CA 1.406 63.042 62.300 -1.107 0.000 1.048 304 V CB -1.072 30.380 31.823 -0.617 0.000 0.666 304 V HN -0.006 nan 8.190 nan 0.000 0.456 305 I N 1.151 121.376 120.570 -0.575 0.000 2.179 305 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 305 I C 2.650 178.323 176.117 -0.740 0.000 1.088 305 I CA 1.750 62.641 61.300 -0.683 0.000 1.357 305 I CB -0.985 36.640 38.000 -0.625 0.000 1.051 305 I HN 0.403 nan 8.210 nan 0.000 0.409 306 G N 0.623 109.129 108.800 -0.491 0.000 2.450 306 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.220 306 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.220 306 G C 1.036 175.848 174.900 -0.147 0.000 1.130 306 G CA 0.707 45.652 45.100 -0.259 0.000 0.760 306 G HN 0.493 nan 8.290 nan 0.000 0.557 310 D N 0.283 120.769 120.400 0.143 0.000 2.221 310 D HA -0.150 4.490 4.640 -0.001 0.000 0.204 310 D C 1.682 177.990 176.300 0.014 0.000 0.982 310 D CA 1.965 56.002 54.000 0.060 0.000 0.857 310 D CB 0.080 40.912 40.800 0.053 0.000 0.934 310 D HN 0.473 nan 8.370 nan 0.000 0.475 311 H N -0.272 118.719 119.070 -0.132 0.000 2.451 311 H HA 0.212 4.767 4.556 -0.001 0.000 0.294 311 H C 2.123 177.355 175.328 -0.161 0.000 1.028 311 H CA 0.467 56.339 56.048 -0.293 0.000 1.349 311 H CB -0.068 29.219 29.762 -0.792 0.000 1.444 311 H HN -0.032 nan 8.280 nan 0.000 0.538 312 L N -0.073 121.150 121.223 -0.000 0.000 2.093 312 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 312 L C 2.670 179.511 176.870 -0.048 0.000 1.085 312 L CA 1.114 55.989 54.840 0.058 0.000 0.755 312 L CB -0.341 41.872 42.059 0.258 0.000 0.904 312 L HN 0.234 nan 8.230 nan 0.000 0.435 313 R N 0.483 120.947 120.500 -0.061 0.000 2.112 313 R HA -0.211 4.128 4.340 -0.001 0.000 0.242 313 R C 2.095 178.341 176.300 -0.090 0.000 1.137 313 R CA 1.940 57.988 56.100 -0.087 0.000 0.944 313 R CB -0.617 29.642 30.300 -0.069 0.000 0.857 313 R HN 0.404 nan 8.270 nan 0.000 0.435 314 G N -0.250 108.481 108.800 -0.115 0.000 2.598 314 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.215 314 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.215 314 G C 1.157 175.993 174.900 -0.106 0.000 1.131 314 G CA 0.163 45.197 45.100 -0.110 0.000 0.785 314 G HN 0.274 nan 8.290 nan 0.000 0.539 315 L N 0.371 121.524 121.223 -0.115 0.000 2.607 315 L HA 0.245 4.585 4.340 -0.001 0.000 0.228 315 L C 0.796 177.649 176.870 -0.028 0.000 1.123 315 L CA -0.757 54.039 54.840 -0.075 0.000 0.890 315 L CB 0.134 42.146 42.059 -0.079 0.000 1.103 315 L HN 0.031 nan 8.230 nan 0.000 0.468 316 C N 0.688 119.968 119.300 -0.033 0.000 2.679 316 C HA 0.126 4.586 4.460 -0.001 0.000 0.417 316 C C 2.176 177.161 174.990 -0.008 0.000 1.302 316 C CA 0.208 59.217 59.018 -0.015 0.000 1.973 316 C CB 0.913 28.635 27.740 -0.030 0.000 2.715 316 C HN 0.597 nan 8.230 nan 0.000 0.628 317 A N 3.080 125.903 122.820 0.006 0.000 2.015 317 A HA -0.003 4.316 4.320 -0.001 0.000 0.219 317 A C 1.040 178.624 177.584 -0.001 0.000 1.163 317 A CA 1.422 53.462 52.037 0.005 0.000 0.646 317 A CB 0.007 19.015 19.000 0.013 0.000 0.806 317 A HN 0.827 nan 8.150 nan 0.000 0.448 318 R N -1.181 119.319 120.500 -0.001 0.000 2.686 318 R HA 0.380 4.720 4.340 -0.001 0.000 0.283 318 R C -0.076 176.220 176.300 -0.008 0.000 0.978 318 R CA -0.606 55.492 56.100 -0.003 0.000 0.897 318 R CB 1.082 31.383 30.300 0.002 0.000 1.192 318 R HN 0.204 nan 8.270 nan 0.000 0.457 319 K N 0.941 121.336 120.400 -0.009 0.000 2.209 319 K HA -0.196 4.124 4.320 -0.001 0.000 0.204 319 K C 1.524 178.120 176.600 -0.006 0.000 1.048 319 K CA 1.249 57.529 56.287 -0.012 0.000 0.940 319 K CB 0.309 32.803 32.500 -0.010 0.000 0.729 319 K HN 0.282 nan 8.250 nan 0.000 0.451 320 Q N 1.223 121.025 119.800 0.002 0.000 2.119 320 Q HA -0.058 4.282 4.340 -0.001 0.000 0.201 320 Q C 1.761 177.770 176.000 0.014 0.000 0.972 320 Q CA 1.304 57.115 55.803 0.013 0.000 0.847 320 Q CB -0.060 28.688 28.738 0.017 0.000 0.903 320 Q HN 0.282 nan 8.270 nan 0.000 0.433 321 L N -0.606 120.620 121.223 0.006 0.000 2.056 321 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 321 L C 2.357 179.207 176.870 -0.034 0.000 1.078 321 L CA 0.953 55.793 54.840 -0.001 0.000 0.749 321 L CB -0.783 41.278 42.059 0.003 0.000 0.901 321 L HN 0.273 nan 8.230 nan 0.000 0.433 322 A N 0.353 123.147 122.820 -0.043 0.000 1.908 322 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 322 A C 2.264 179.798 177.584 -0.083 0.000 1.181 322 A CA 1.799 53.791 52.037 -0.073 0.000 0.627 322 A CB -0.421 18.544 19.000 -0.059 0.000 0.818 322 A HN 0.340 nan 8.150 nan 0.000 0.445 323 K N -0.602 119.771 120.400 -0.044 0.000 2.360 323 K HA -0.146 4.174 4.320 -0.001 0.000 0.201 323 K C 1.919 178.496 176.600 -0.038 0.000 1.046 323 K CA 1.445 57.708 56.287 -0.039 0.000 0.945 323 K CB -0.117 32.393 32.500 0.017 0.000 0.750 323 K HN 0.668 nan 8.250 nan 0.000 0.464 324 Q N 0.041 119.847 119.800 0.010 0.000 2.402 324 Q HA 0.037 4.376 4.340 -0.001 0.000 0.206 324 Q C 0.105 176.087 176.000 -0.031 0.000 0.919 324 Q CA -0.013 55.862 55.803 0.121 0.000 0.923 324 Q CB 0.301 29.119 28.738 0.133 0.000 1.048 324 Q HN 0.060 nan 8.270 nan 0.000 0.515 325 L N 2.041 123.152 121.223 -0.188 0.000 2.376 325 L HA 0.186 4.526 4.340 -0.001 0.000 0.250 325 L C -0.881 175.839 176.870 -0.249 0.000 1.335 325 L CA 0.645 55.241 54.840 -0.407 0.000 1.214 325 L CB -0.287 41.446 42.059 -0.544 0.000 1.395 325 L HN 0.068 nan 8.230 nan 0.000 0.424 326 I N 1.961 122.474 120.570 -0.094 0.000 2.418 326 I HA 0.335 4.505 4.170 -0.001 0.000 0.287 326 I C 0.497 176.723 176.117 0.181 0.000 1.008 326 I CA -0.629 60.648 61.300 -0.037 0.000 1.104 326 I CB 1.859 39.556 38.000 -0.503 0.000 1.264 326 I HN 0.355 nan 8.210 nan 0.000 0.438 327 A N 7.770 130.699 122.820 0.183 0.000 3.077 327 A HA 0.386 4.706 4.320 -0.001 0.000 0.255 327 A C 0.087 177.679 177.584 0.013 0.000 1.728 327 A CA 0.132 52.190 52.037 0.034 0.000 1.383 327 A CB -0.687 18.188 19.000 -0.208 0.000 1.097 327 A HN 0.779 nan 8.150 nan 0.000 0.634 328 K N -1.421 119.020 120.400 0.069 0.000 2.675 328 K HA 0.338 4.657 4.320 -0.001 0.000 0.280 328 K C -0.545 176.134 176.600 0.131 0.000 0.993 328 K CA -0.340 55.986 56.287 0.065 0.000 0.863 328 K CB -0.034 32.492 32.500 0.044 0.000 1.438 328 K HN 0.329 nan 8.250 nan 0.000 0.389 329 S N 0.728 116.486 115.700 0.096 0.000 2.566 329 S HA 0.143 4.612 4.470 -0.001 0.000 0.280 329 S C -1.140 173.549 174.600 0.149 0.000 1.343 329 S CA -0.451 57.810 58.200 0.102 0.000 1.036 329 S CB 0.060 63.291 63.200 0.053 0.000 0.866 329 S HN 0.710 nan 8.310 nan 0.000 0.526 330 P HA 0.137 nan 4.420 nan 0.000 0.249 330 P C -0.205 177.088 177.300 -0.010 0.000 1.229 330 P CA 0.039 63.148 63.100 0.014 0.000 0.788 330 P CB -0.063 31.600 31.700 -0.061 0.000 1.072 334 T N -0.829 113.701 114.554 -0.040 0.000 2.940 334 T HA 0.403 4.753 4.350 -0.001 0.000 0.309 334 T C 1.109 175.774 174.700 -0.057 0.000 1.056 334 T CA 1.472 63.517 62.100 -0.091 0.000 1.137 334 T CB -0.116 68.699 68.868 -0.088 0.000 0.976 334 T HN 1.364 nan 8.240 nan 0.000 0.547 335 G N 2.865 111.620 108.800 -0.076 0.000 2.162 335 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 335 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 335 G C 0.309 175.208 174.900 -0.002 0.000 0.976 335 G CA 0.897 45.984 45.100 -0.021 0.000 0.655 335 G HN 1.600 nan 8.290 nan 0.000 0.533 336 T N -2.823 111.726 114.554 -0.008 0.000 2.905 336 T HA 0.989 5.338 4.350 -0.001 0.000 0.283 336 T C 0.085 174.794 174.700 0.013 0.000 1.031 336 T CA 0.377 62.486 62.100 0.016 0.000 1.002 336 T CB 2.462 71.345 68.868 0.026 0.000 1.200 336 T HN 1.819 nan 8.240 nan 0.000 0.560 340 L N 4.461 125.448 121.223 -0.394 0.000 2.317 340 L HA 0.689 5.029 4.340 -0.001 0.000 0.281 340 L C -1.023 175.543 176.870 -0.507 0.000 1.024 340 L CA -0.703 53.981 54.840 -0.259 0.000 0.810 340 L CB 1.213 43.220 42.059 -0.087 0.000 1.240 340 L HN 0.561 nan 8.230 nan 0.000 0.427 341 F N 3.638 123.612 119.950 0.039 0.000 2.411 341 F HA 0.587 5.114 4.527 -0.000 0.000 0.352 341 F C 0.143 175.976 175.800 0.055 0.000 1.123 341 F CA -0.339 57.698 58.000 0.062 0.000 1.044 341 F CB 1.298 40.355 39.000 0.095 0.000 1.135 341 F HN 0.189 nan 8.300 nan 0.000 0.461 342 I N 4.920 125.575 120.570 0.142 0.000 2.689 342 I HA 0.557 4.727 4.170 -0.001 0.000 0.299 342 I C -0.682 175.504 176.117 0.113 0.000 1.059 342 I CA -1.112 60.252 61.300 0.107 0.000 1.055 342 I CB 2.402 40.433 38.000 0.052 0.000 1.243 342 I HN 0.443 nan 8.210 nan 0.000 0.425 343 I N 1.041 121.671 120.570 0.099 0.000 2.545 343 I HA 0.576 4.745 4.170 -0.001 0.000 0.292 343 I C -1.279 174.883 176.117 0.076 0.000 1.040 343 I CA -0.700 60.653 61.300 0.089 0.000 1.068 343 I CB 2.078 40.127 38.000 0.082 0.000 1.251 343 I HN 0.462 nan 8.210 nan 0.000 0.424 344 D N 3.799 124.240 120.400 0.069 0.000 2.225 344 D HA 0.519 5.158 4.640 -0.001 0.000 0.249 344 D C -0.171 176.167 176.300 0.063 0.000 1.052 344 D CA -0.142 53.900 54.000 0.071 0.000 0.909 344 D CB 2.025 42.863 40.800 0.063 0.000 1.186 344 D HN 0.811 nan 8.370 nan 0.000 0.431 345 T N -2.613 111.982 114.554 0.068 0.000 2.864 345 T HA 0.501 4.851 4.350 -0.001 0.000 0.289 345 T C -2.106 172.630 174.700 0.059 0.000 1.082 345 T CA -1.691 60.442 62.100 0.054 0.000 1.009 345 T CB 1.398 70.294 68.868 0.046 0.000 1.234 345 T HN 0.024 nan 8.240 nan 0.000 0.526 346 P HA 0.011 nan 4.420 nan 0.000 0.222 346 P C 0.967 178.301 177.300 0.057 0.000 1.147 346 P CA 0.917 64.045 63.100 0.047 0.000 0.790 346 P CB 0.060 31.780 31.700 0.033 0.000 0.780 347 Q N -1.481 118.352 119.800 0.055 0.000 2.356 347 Q HA 0.393 4.733 4.340 -0.001 0.000 0.205 347 Q C 0.930 176.988 176.000 0.095 0.000 0.901 347 Q CA 0.484 56.322 55.803 0.057 0.000 0.938 347 Q CB 0.380 29.132 28.738 0.023 0.000 1.081 347 Q HN 0.164 nan 8.270 nan 0.000 0.517 348 G N 0.369 109.241 108.800 0.120 0.000 2.347 348 G HA2 0.003 3.963 3.960 -0.001 0.000 0.477 348 G HA3 0.003 3.963 3.960 -0.001 0.000 0.477 348 G C -3.061 171.941 174.900 0.170 0.000 1.349 348 G CA -1.141 44.079 45.100 0.200 0.000 1.000 348 G HN -0.137 nan 8.290 nan 0.000 0.605 349 P HA 0.363 nan 4.420 nan 0.000 0.267 349 P C -0.221 177.164 177.300 0.142 0.000 1.209 349 P CA 0.414 63.622 63.100 0.180 0.000 0.763 349 P CB 1.476 33.306 31.700 0.216 0.000 0.816 350 S N 3.998 119.756 115.700 0.097 0.000 2.456 350 S HA 0.431 4.900 4.470 -0.001 0.000 0.316 350 S C -0.050 174.595 174.600 0.075 0.000 1.089 350 S CA -0.892 57.349 58.200 0.069 0.000 1.101 350 S CB -0.148 63.081 63.200 0.048 0.000 0.995 350 S HN 0.243 nan 8.310 nan 0.000 0.468 351 I N 6.611 127.221 120.570 0.067 0.000 2.396 351 I HA 0.198 4.367 4.170 -0.001 0.000 0.289 351 I C 1.251 177.413 176.117 0.074 0.000 1.056 351 I CA -0.113 61.232 61.300 0.075 0.000 1.365 351 I CB 0.959 38.987 38.000 0.048 0.000 1.407 351 I HN 0.760 nan 8.210 nan 0.000 0.509 352 I N 1.112 121.748 120.570 0.110 0.000 3.941 352 I HA 0.418 4.588 4.170 -0.001 0.000 0.321 352 I C -0.069 176.114 176.117 0.110 0.000 1.284 352 I CA 0.258 61.612 61.300 0.090 0.000 1.226 352 I CB 0.380 38.427 38.000 0.078 0.000 1.045 352 I HN 0.458 nan 8.210 nan 0.000 0.420 353 D N 0.539 121.049 120.400 0.184 0.000 2.769 353 D HA 0.559 5.199 4.640 -0.001 0.000 0.219 353 D C -1.385 175.077 176.300 0.271 0.000 1.245 353 D CA -0.344 53.787 54.000 0.219 0.000 0.801 353 D CB 2.319 43.254 40.800 0.225 0.000 1.598 353 D HN 0.156 nan 8.370 nan 0.000 0.485 354 I N 2.198 122.887 120.570 0.198 0.000 2.533 354 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 354 I C -0.775 175.438 176.117 0.160 0.000 1.056 354 I CA -0.650 60.738 61.300 0.147 0.000 1.057 354 I CB 2.153 40.191 38.000 0.062 0.000 1.240 354 I HN 0.222 nan 8.210 nan 0.000 0.423 355 Q N 5.505 125.404 119.800 0.165 0.000 2.290 355 Q HA 0.405 4.745 4.340 -0.001 0.000 0.269 355 Q C -1.248 174.823 176.000 0.117 0.000 1.016 355 Q CA -0.900 55.010 55.803 0.180 0.000 0.754 355 Q CB 2.943 31.900 28.738 0.364 0.000 1.247 355 Q HN 0.439 nan 8.270 nan 0.000 0.451 356 K N 1.527 121.986 120.400 0.098 0.000 2.322 356 K HA 0.339 4.658 4.320 -0.001 0.000 0.283 356 K C -0.694 175.974 176.600 0.113 0.000 1.042 356 K CA -0.229 56.110 56.287 0.086 0.000 0.958 356 K CB 0.989 33.527 32.500 0.063 0.000 0.984 356 K HN 0.234 nan 8.250 nan 0.000 0.473 357 V N 2.620 122.595 119.914 0.102 0.000 2.376 357 V HA 0.231 4.351 4.120 -0.001 0.000 0.287 357 V C -0.546 175.606 176.094 0.097 0.000 1.015 357 V CA -0.647 61.734 62.300 0.134 0.000 0.834 357 V CB 1.451 33.367 31.823 0.155 0.000 1.001 357 V HN 0.733 nan 8.190 nan 0.000 0.428 358 S N 6.380 122.136 115.700 0.094 0.000 2.566 358 S HA 0.692 5.162 4.470 -0.001 0.000 0.298 358 S C -2.233 172.403 174.600 0.061 0.000 1.083 358 S CA -0.941 57.298 58.200 0.066 0.000 0.978 358 S CB 2.613 65.844 63.200 0.052 0.000 1.073 358 S HN 0.670 nan 8.310 nan 0.000 0.491 359 P HA 0.244 nan 4.420 nan 0.000 0.333 359 P C 0.607 177.917 177.300 0.018 0.000 1.343 359 P CA -0.349 62.768 63.100 0.029 0.000 0.761 359 P CB 0.129 31.849 31.700 0.033 0.000 1.701 360 I N 0.000 120.573 120.570 0.005 0.000 2.984 360 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 360 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 360 I CB 0.000 38.005 38.000 0.008 0.000 1.214 360 I HN 0.000 nan 8.210 nan 0.000 0.494