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 1qlj_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVAVTPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 T N 0.922 115.461 114.554 -0.025 0.000 2.980 2 T HA 0.615 4.965 4.350 0.000 0.000 0.252 2 T C 0.491 175.163 174.700 -0.048 0.000 0.962 2 T CA 1.024 63.094 62.100 -0.050 0.000 0.932 2 T CB 0.210 69.037 68.868 -0.068 0.000 1.188 2 T HN 0.676 nan 8.240 nan 0.000 0.500 3 A N 0.163 122.967 122.820 -0.027 0.000 2.498 3 A HA 0.513 4.833 4.320 0.000 0.000 0.239 3 A C 1.718 179.286 177.584 -0.027 0.000 1.068 3 A CA 0.671 52.694 52.037 -0.023 0.000 0.766 3 A CB -0.945 18.047 19.000 -0.014 0.000 1.003 3 A HN 1.444 nan 8.150 nan 0.000 0.497 4 G N 1.242 110.025 108.800 -0.028 0.000 2.253 4 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 4 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 4 G C 0.208 175.090 174.900 -0.029 0.000 0.998 4 G CA 0.887 45.970 45.100 -0.028 0.000 0.621 4 G HN 1.253 nan 8.290 nan 0.000 0.524 5 K N -0.041 120.338 120.400 -0.035 0.000 2.350 5 K HA 0.800 5.120 4.320 0.000 0.000 0.241 5 K C -0.080 176.493 176.600 -0.046 0.000 0.994 5 K CA -1.094 55.172 56.287 -0.035 0.000 0.839 5 K CB 2.510 34.991 32.500 -0.032 0.000 1.244 5 K HN 0.087 nan 8.250 nan 0.000 0.443 6 V N 2.014 121.906 119.914 -0.036 0.000 2.763 6 V HA 0.039 4.159 4.120 0.000 0.000 0.306 6 V C 0.265 176.320 176.094 -0.066 0.000 1.059 6 V CA 0.202 62.480 62.300 -0.037 0.000 1.138 6 V CB 0.023 31.838 31.823 -0.013 0.000 0.940 6 V HN 0.543 nan 8.190 nan 0.000 0.489 7 I N 5.367 125.881 120.570 -0.093 0.000 2.377 7 I HA 0.387 4.557 4.170 0.000 0.000 0.293 7 I C 0.091 176.154 176.117 -0.090 0.000 0.987 7 I CA -0.775 60.425 61.300 -0.168 0.000 1.185 7 I CB 1.463 39.229 38.000 -0.390 0.000 1.341 7 I HN 0.455 nan 8.210 nan 0.000 0.455 8 K N 5.901 126.261 120.400 -0.068 0.000 2.211 8 K HA 0.545 4.865 4.320 0.000 0.000 0.275 8 K C -0.625 175.985 176.600 0.016 0.000 1.024 8 K CA -0.253 56.033 56.287 -0.002 0.000 0.887 8 K CB 1.779 34.285 32.500 0.010 0.000 1.084 8 K HN 0.871 nan 8.250 nan 0.000 0.463 9 C N 0.345 119.688 119.300 0.072 0.000 3.314 9 C HA 0.522 4.982 4.460 0.000 0.000 0.344 9 C C -1.082 173.997 174.990 0.149 0.000 1.461 9 C CA -1.205 57.892 59.018 0.130 0.000 1.249 9 C CB 1.238 29.107 27.740 0.215 0.000 1.632 9 C HN 0.703 nan 8.230 nan 0.000 0.452 10 K N 1.132 121.648 120.400 0.193 0.000 2.098 10 K HA 0.793 5.113 4.320 0.000 0.000 0.261 10 K C -0.211 176.554 176.600 0.274 0.000 0.987 10 K CA 0.116 56.539 56.287 0.227 0.000 0.916 10 K CB 1.839 34.506 32.500 0.278 0.000 1.039 10 K HN 1.180 nan 8.250 nan 0.000 0.455 11 A N 0.559 123.540 122.820 0.268 0.000 2.606 11 A HA 0.640 4.960 4.320 0.000 0.000 0.293 11 A C -1.600 176.154 177.584 0.283 0.000 1.082 11 A CA -0.809 51.402 52.037 0.290 0.000 0.685 11 A CB 1.625 20.625 19.000 0.001 0.000 1.284 11 A HN 0.657 nan 8.150 nan 0.000 0.408 12 A N 0.985 124.027 122.820 0.370 0.000 2.316 12 A HA 0.578 4.898 4.320 0.000 0.000 0.311 12 A C -0.343 177.324 177.584 0.138 0.000 1.339 12 A CA -0.229 51.897 52.037 0.147 0.000 0.960 12 A CB -0.433 18.533 19.000 -0.058 0.000 1.152 12 A HN 1.185 nan 8.150 nan 0.000 0.547 13 V N 3.517 123.429 119.914 -0.004 0.000 2.472 13 V HA 0.359 4.479 4.120 0.000 0.000 0.290 13 V C -0.279 175.650 176.094 -0.274 0.000 1.037 13 V CA -0.522 61.622 62.300 -0.260 0.000 0.908 13 V CB 1.500 32.913 31.823 -0.682 0.000 0.985 13 V HN 0.763 nan 8.190 nan 0.000 0.454 14 L N 4.252 125.282 121.223 -0.323 0.000 2.295 14 L HA 0.449 4.789 4.340 0.000 0.000 0.281 14 L C -0.059 176.643 176.870 -0.280 0.000 1.018 14 L CA 0.205 54.837 54.840 -0.345 0.000 0.841 14 L CB 0.979 42.804 42.059 -0.390 0.000 1.218 14 L HN 0.735 nan 8.230 nan 0.000 0.424 15 W N 2.228 123.475 121.300 -0.089 0.000 2.523 15 W HA 0.174 4.835 4.660 0.000 0.000 0.278 15 W C 0.680 177.168 176.519 -0.053 0.000 1.236 15 W CA 0.008 57.325 57.345 -0.046 0.000 1.306 15 W CB 0.383 29.820 29.460 -0.038 0.000 1.101 15 W HN 0.413 nan 8.180 nan 0.000 0.577 16 E N -0.904 119.372 120.200 0.126 0.000 2.456 16 E HA 0.178 4.528 4.350 0.000 0.000 0.276 16 E C -0.819 175.751 176.600 -0.051 0.000 0.981 16 E CA -0.881 55.543 56.400 0.039 0.000 0.814 16 E CB 1.810 31.535 29.700 0.043 0.000 1.382 16 E HN -0.145 nan 8.360 nan 0.000 0.459 17 E N 0.973 121.143 120.200 -0.050 0.000 2.373 17 E HA 0.129 4.479 4.350 0.000 0.000 0.263 17 E C -0.827 175.722 176.600 -0.085 0.000 1.073 17 E CA -0.274 56.079 56.400 -0.079 0.000 0.894 17 E CB 0.443 30.113 29.700 -0.049 0.000 1.008 17 E HN 0.356 nan 8.360 nan 0.000 0.420 18 K N 0.615 120.952 120.400 -0.105 0.000 3.278 18 K HA -0.239 4.081 4.320 0.000 0.000 0.270 18 K C -0.630 175.909 176.600 -0.103 0.000 0.955 18 K CA 0.583 56.815 56.287 -0.093 0.000 0.723 18 K CB -0.953 31.516 32.500 -0.052 0.000 1.382 18 K HN 0.204 nan 8.250 nan 0.000 0.461 19 K N -0.004 120.300 120.400 -0.160 0.000 2.469 19 K HA 0.456 4.776 4.320 0.000 0.000 0.254 19 K C -2.748 173.707 176.600 -0.241 0.000 0.939 19 K CA -2.296 53.905 56.287 -0.143 0.000 0.812 19 K CB 1.580 34.023 32.500 -0.095 0.000 1.301 19 K HN -0.254 nan 8.250 nan 0.000 0.433 20 P HA 0.205 nan 4.420 nan 0.000 0.274 20 P C -0.707 176.456 177.300 -0.229 0.000 1.246 20 P CA -0.271 62.719 63.100 -0.184 0.000 0.795 20 P CB 0.314 31.976 31.700 -0.064 0.000 1.006 21 F N -0.159 119.668 119.950 -0.205 0.000 2.484 21 F HA 0.205 4.732 4.527 -0.000 0.000 0.360 21 F C 1.417 177.147 175.800 -0.116 0.000 1.101 21 F CA 0.658 58.537 58.000 -0.202 0.000 1.251 21 F CB 0.406 39.221 39.000 -0.309 0.000 1.132 21 F HN 0.087 nan 8.300 nan 0.000 0.570 22 S N 4.258 120.030 115.700 0.120 0.000 2.433 22 S HA 0.481 4.951 4.470 0.000 0.000 0.310 22 S C -0.408 174.252 174.600 0.101 0.000 1.097 22 S CA -0.856 57.429 58.200 0.142 0.000 1.103 22 S CB 0.121 63.520 63.200 0.331 0.000 0.992 22 S HN 0.341 nan 8.310 nan 0.000 0.469 23 I N 5.503 126.104 120.570 0.052 0.000 2.389 23 I HA 0.253 4.423 4.170 0.000 0.000 0.295 23 I C 0.616 176.794 176.117 0.101 0.000 1.117 23 I CA 0.187 61.507 61.300 0.033 0.000 1.317 23 I CB -0.383 37.599 38.000 -0.031 0.000 1.431 23 I HN 0.596 nan 8.210 nan 0.000 0.521 24 E N 5.384 125.656 120.200 0.121 0.000 2.235 24 E HA 0.375 4.725 4.350 0.000 0.000 0.265 24 E C -0.430 176.246 176.600 0.127 0.000 0.940 24 E CA -0.749 55.741 56.400 0.151 0.000 0.819 24 E CB 1.888 31.712 29.700 0.207 0.000 1.206 24 E HN 0.388 nan 8.360 nan 0.000 0.409 25 E N 1.357 121.633 120.200 0.126 0.000 2.105 25 E HA 0.232 4.582 4.350 0.000 0.000 0.285 25 E C -0.184 176.478 176.600 0.103 0.000 1.055 25 E CA -0.339 56.127 56.400 0.109 0.000 0.843 25 E CB 1.031 30.788 29.700 0.095 0.000 1.067 25 E HN 0.240 nan 8.360 nan 0.000 0.398 26 V N 0.515 120.483 119.914 0.090 0.000 2.994 26 V HA 0.499 4.619 4.120 0.000 0.000 0.318 26 V C -0.246 175.908 176.094 0.099 0.000 1.085 26 V CA -0.919 61.430 62.300 0.082 0.000 0.998 26 V CB 1.926 33.765 31.823 0.026 0.000 1.063 26 V HN 0.495 nan 8.190 nan 0.000 0.447 27 E N 1.206 121.476 120.200 0.116 0.000 2.114 27 E HA 0.525 4.875 4.350 0.000 0.000 0.266 27 E C -1.387 175.305 176.600 0.153 0.000 0.896 27 E CA -0.636 55.824 56.400 0.101 0.000 0.750 27 E CB 2.153 31.899 29.700 0.076 0.000 1.121 27 E HN 0.605 nan 8.360 nan 0.000 0.413 28 V N 2.886 122.882 119.914 0.136 0.000 2.348 28 V HA 0.312 4.432 4.120 0.000 0.000 0.270 28 V C 0.507 176.621 176.094 0.032 0.000 1.037 28 V CA -0.633 61.756 62.300 0.149 0.000 0.872 28 V CB 0.855 32.792 31.823 0.189 0.000 1.002 28 V HN 0.746 nan 8.190 nan 0.000 0.464 29 A N 8.893 131.714 122.820 0.003 0.000 2.425 29 A HA 0.575 4.895 4.320 0.000 0.000 0.242 29 A C -1.925 175.639 177.584 -0.035 0.000 1.077 29 A CA -1.084 50.943 52.037 -0.018 0.000 0.781 29 A CB -0.128 18.860 19.000 -0.020 0.000 1.020 29 A HN 0.660 nan 8.150 nan 0.000 0.494 30 P HA 0.163 nan 4.420 nan 0.000 0.269 30 P C -2.706 174.571 177.300 -0.038 0.000 1.215 30 P CA -1.090 61.989 63.100 -0.034 0.000 0.780 30 P CB -0.254 31.426 31.700 -0.033 0.000 0.898 31 P HA 0.148 nan 4.420 nan 0.000 0.276 31 P C -0.058 177.214 177.300 -0.046 0.000 1.253 31 P CA 0.218 63.294 63.100 -0.040 0.000 0.766 31 P CB 0.771 32.453 31.700 -0.031 0.000 0.845 32 K N 2.045 122.416 120.400 -0.048 0.000 2.386 32 K HA 0.462 4.782 4.320 0.000 0.000 0.249 32 K C 0.644 177.206 176.600 -0.062 0.000 1.055 32 K CA -0.715 55.543 56.287 -0.048 0.000 0.930 32 K CB 0.208 32.684 32.500 -0.040 0.000 1.230 32 K HN 0.471 nan 8.250 nan 0.000 0.507 33 A N 1.528 124.303 122.820 -0.075 0.000 2.567 33 A HA -0.045 4.275 4.320 0.000 0.000 0.240 33 A C -0.096 177.430 177.584 -0.097 0.000 1.053 33 A CA 0.339 52.279 52.037 -0.162 0.000 0.755 33 A CB -0.533 18.384 19.000 -0.139 0.000 0.978 33 A HN 0.886 nan 8.150 nan 0.000 0.507 34 H N -0.204 118.849 119.070 -0.030 0.000 2.936 34 H HA -0.123 4.434 4.556 0.000 0.000 0.276 34 H C -0.071 175.235 175.328 -0.038 0.000 1.216 34 H CA 1.550 57.579 56.048 -0.032 0.000 1.132 34 H CB -1.562 28.180 29.762 -0.033 0.000 1.303 34 H HN 0.900 nan 8.280 nan 0.000 0.370 35 E N -0.049 120.158 120.200 0.011 0.000 2.277 35 E HA 0.667 5.017 4.350 0.000 0.000 0.266 35 E C -0.277 176.314 176.600 -0.014 0.000 0.901 35 E CA -0.995 55.401 56.400 -0.007 0.000 0.782 35 E CB 2.985 32.666 29.700 -0.031 0.000 1.228 35 E HN -0.043 nan 8.360 nan 0.000 0.424 36 V N 1.993 121.902 119.914 -0.009 0.000 2.588 36 V HA 0.368 4.488 4.120 0.000 0.000 0.304 36 V C -0.385 175.712 176.094 0.005 0.000 1.042 36 V CA -0.761 61.537 62.300 -0.003 0.000 0.877 36 V CB 1.849 33.672 31.823 0.000 0.000 0.996 36 V HN 0.534 nan 8.190 nan 0.000 0.425 37 R N 4.283 124.793 120.500 0.017 0.000 2.265 37 R HA 0.704 5.044 4.340 0.000 0.000 0.319 37 R C -1.273 175.061 176.300 0.057 0.000 1.006 37 R CA -0.425 55.703 56.100 0.048 0.000 0.880 37 R CB 0.935 31.272 30.300 0.061 0.000 1.077 37 R HN 0.686 nan 8.270 nan 0.000 0.454 38 I N 3.664 124.262 120.570 0.047 0.000 2.433 38 I HA 0.276 4.446 4.170 0.000 0.000 0.292 38 I C -0.181 175.842 176.117 -0.157 0.000 1.001 38 I CA -0.778 60.504 61.300 -0.031 0.000 1.119 38 I CB 2.037 40.003 38.000 -0.056 0.000 1.289 38 I HN 0.380 nan 8.210 nan 0.000 0.438 39 K N 6.991 127.213 120.400 -0.296 0.000 2.267 39 K HA 0.358 4.678 4.320 0.000 0.000 0.282 39 K C -0.459 175.797 176.600 -0.574 0.000 1.078 39 K CA -0.667 55.178 56.287 -0.738 0.000 0.903 39 K CB 0.649 32.776 32.500 -0.621 0.000 1.111 39 K HN 0.491 nan 8.250 nan 0.000 0.475 40 M N 4.130 123.269 119.600 -0.768 0.000 2.239 40 M HA -0.009 4.471 4.480 0.000 0.000 0.348 40 M C 0.734 176.626 176.300 -0.680 0.000 1.239 40 M CA 0.251 55.068 55.300 -0.805 0.000 1.114 40 M CB 1.203 32.950 32.600 -1.422 0.000 1.641 40 M HN 0.513 nan 8.290 nan 0.000 0.453 41 V N 1.919 121.693 119.914 -0.233 0.000 3.013 41 V HA 0.381 4.501 4.120 0.000 0.000 0.238 41 V C 0.398 176.667 176.094 0.292 0.000 1.161 41 V CA 0.749 63.062 62.300 0.023 0.000 1.170 41 V CB 0.755 32.572 31.823 -0.010 0.000 0.917 41 V HN 0.904 nan 8.190 nan 0.000 0.478 42 A N -0.763 122.202 122.820 0.242 0.000 2.517 42 A HA 0.712 5.032 4.320 0.000 0.000 0.297 42 A C -0.707 177.024 177.584 0.245 0.000 1.050 42 A CA -0.135 52.050 52.037 0.246 0.000 0.694 42 A CB 1.984 21.048 19.000 0.106 0.000 1.277 42 A HN 0.044 nan 8.150 nan 0.000 0.400 43 T N 0.796 115.509 114.554 0.266 0.000 2.916 43 T HA 0.676 5.026 4.350 0.000 0.000 0.298 43 T C 0.233 175.038 174.700 0.175 0.000 1.031 43 T CA 0.339 62.594 62.100 0.258 0.000 0.993 43 T CB 1.240 70.383 68.868 0.459 0.000 1.045 43 T HN 1.563 nan 8.240 nan 0.000 0.454 44 G N 2.821 111.693 108.800 0.120 0.000 2.451 44 G HA2 0.648 4.608 3.960 0.000 0.000 0.303 44 G HA3 0.648 4.608 3.960 0.000 0.000 0.303 44 G C -0.524 174.425 174.900 0.081 0.000 1.166 44 G CA -0.721 44.411 45.100 0.054 0.000 0.884 44 G HN 0.832 nan 8.290 nan 0.000 0.514 45 I N 0.984 121.529 120.570 -0.041 0.000 2.306 45 I HA 0.212 4.382 4.170 0.000 0.000 0.288 45 I C 0.185 176.221 176.117 -0.136 0.000 1.036 45 I CA -0.457 60.750 61.300 -0.154 0.000 1.221 45 I CB 1.015 38.701 38.000 -0.524 0.000 1.385 45 I HN 0.352 nan 8.210 nan 0.000 0.472 46 C N 6.228 125.517 119.300 -0.019 0.000 2.365 46 C HA 0.319 4.779 4.460 0.000 0.000 0.349 46 C C 2.104 177.122 174.990 0.046 0.000 1.191 46 C CA -0.558 58.472 59.018 0.020 0.000 2.114 46 C CB 1.534 29.308 27.740 0.057 0.000 2.367 46 C HN 0.944 nan 8.230 nan 0.000 0.530 47 R N 1.476 121.968 120.500 -0.015 0.000 2.159 47 R HA -0.081 4.259 4.340 0.000 0.000 0.237 47 R C 2.095 178.227 176.300 -0.281 0.000 1.131 47 R CA 1.868 57.883 56.100 -0.142 0.000 0.982 47 R CB -0.098 30.103 30.300 -0.165 0.000 0.868 47 R HN 0.847 nan 8.270 nan 0.000 0.453 48 S N 0.572 116.249 115.700 -0.038 0.000 2.447 48 S HA -0.090 4.380 4.470 0.000 0.000 0.233 48 S C 1.007 175.709 174.600 0.171 0.000 1.006 48 S CA 0.993 59.237 58.200 0.073 0.000 0.957 48 S CB -0.048 63.190 63.200 0.062 0.000 0.773 48 S HN 0.393 nan 8.310 nan 0.000 0.507 49 D N 1.129 121.697 120.400 0.280 0.000 2.149 49 D HA -0.093 4.547 4.640 0.000 0.000 0.201 49 D C 1.573 178.099 176.300 0.377 0.000 0.972 49 D CA 0.966 55.186 54.000 0.366 0.000 0.835 49 D CB -0.307 40.905 40.800 0.686 0.000 0.966 49 D HN 0.321 nan 8.370 nan 0.000 0.476 50 D N 0.130 120.765 120.400 0.392 0.000 2.178 50 D HA -0.132 4.508 4.640 0.000 0.000 0.202 50 D C 1.735 178.138 176.300 0.172 0.000 0.974 50 D CA 0.998 55.190 54.000 0.320 0.000 0.841 50 D CB -0.098 40.848 40.800 0.243 0.000 0.953 50 D HN 0.356 nan 8.370 nan 0.000 0.478 51 H N -1.377 117.770 119.070 0.129 0.000 2.491 51 H HA -0.023 4.533 4.556 -0.000 0.000 0.290 51 H C 2.001 177.337 175.328 0.012 0.000 1.050 51 H CA 0.603 56.690 56.048 0.065 0.000 1.309 51 H CB 0.541 30.346 29.762 0.071 0.000 1.392 51 H HN 0.066 nan 8.280 nan 0.000 0.554 52 V N 0.021 119.986 119.914 0.084 0.000 2.323 52 V HA -0.204 3.916 4.120 0.000 0.000 0.244 52 V C 2.383 178.425 176.094 -0.087 0.000 1.041 52 V CA 1.174 63.434 62.300 -0.066 0.000 1.025 52 V CB -0.333 31.319 31.823 -0.285 0.000 0.656 52 V HN 0.244 nan 8.190 nan 0.000 0.451 53 V N 1.418 121.267 119.914 -0.108 0.000 2.282 53 V HA -0.256 3.864 4.120 0.000 0.000 0.249 53 V C 2.506 178.537 176.094 -0.104 0.000 1.057 53 V CA 2.484 64.665 62.300 -0.199 0.000 1.032 53 V CB -1.058 30.620 31.823 -0.241 0.000 0.645 53 V HN 0.746 nan 8.190 nan 0.000 0.447 54 S N -0.356 115.335 115.700 -0.015 0.000 2.603 54 S HA 0.256 4.726 4.470 0.000 0.000 0.220 54 S C 1.684 176.284 174.600 -0.000 0.000 0.967 54 S CA 0.735 58.939 58.200 0.006 0.000 0.920 54 S CB 0.297 63.534 63.200 0.061 0.000 0.773 54 S HN 1.232 nan 8.310 nan 0.000 0.529 55 G N 0.674 109.467 108.800 -0.011 0.000 2.184 55 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 55 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 55 G C 0.851 175.748 174.900 -0.005 0.000 0.975 55 G CA 0.704 45.796 45.100 -0.014 0.000 0.642 55 G HN 0.519 nan 8.290 nan 0.000 0.536 56 T N -0.149 114.408 114.554 0.004 0.000 2.652 56 T HA -0.013 4.337 4.350 0.000 0.000 0.267 56 T C 1.369 176.044 174.700 -0.040 0.000 1.039 56 T CA 1.225 63.301 62.100 -0.040 0.000 1.153 56 T CB 0.046 68.859 68.868 -0.091 0.000 0.863 56 T HN 0.388 nan 8.240 nan 0.000 0.428 57 L N 3.265 124.498 121.223 0.016 0.000 2.282 57 L HA 0.324 4.664 4.340 0.000 0.000 0.287 57 L C -0.829 176.071 176.870 0.050 0.000 1.075 57 L CA -0.590 54.280 54.840 0.050 0.000 0.839 57 L CB 0.436 42.580 42.059 0.142 0.000 1.219 57 L HN -0.024 nan 8.230 nan 0.000 0.434 58 V N 4.458 124.391 119.914 0.032 0.000 2.479 58 V HA 0.206 4.326 4.120 0.000 0.000 0.281 58 V C 0.501 176.623 176.094 0.046 0.000 1.031 58 V CA 0.357 62.671 62.300 0.023 0.000 1.038 58 V CB 0.744 32.573 31.823 0.010 0.000 0.981 58 V HN 0.815 nan 8.190 nan 0.000 0.478 59 T N 6.054 120.627 114.554 0.031 0.000 2.889 59 T HA 0.475 4.825 4.350 0.000 0.000 0.315 59 T C -2.899 171.770 174.700 -0.053 0.000 1.291 59 T CA -1.207 60.919 62.100 0.043 0.000 1.028 59 T CB 2.118 71.094 68.868 0.180 0.000 1.235 59 T HN 0.421 nan 8.240 nan 0.000 0.491 60 P HA 0.362 nan 4.420 nan 0.000 0.265 60 P C -1.011 176.098 177.300 -0.320 0.000 1.193 60 P CA -0.033 62.810 63.100 -0.428 0.000 0.765 60 P CB 0.302 31.385 31.700 -1.029 0.000 0.823 61 L N 4.653 125.799 121.223 -0.128 0.000 2.341 61 L HA 0.571 4.911 4.340 0.000 0.000 0.267 61 L C -2.027 174.976 176.870 0.222 0.000 1.009 61 L CA -2.375 52.500 54.840 0.058 0.000 0.819 61 L CB 1.932 44.002 42.059 0.018 0.000 1.323 61 L HN 0.266 nan 8.230 nan 0.000 0.425 62 P HA 0.195 nan 4.420 nan 0.000 0.272 62 P C -1.055 176.297 177.300 0.086 0.000 1.223 62 P CA -0.164 62.980 63.100 0.073 0.000 0.784 62 P CB 2.322 34.003 31.700 -0.032 0.000 0.923 63 V N 2.681 122.572 119.914 -0.039 0.000 3.114 63 V HA 0.444 4.564 4.120 0.000 0.000 0.308 63 V C -0.842 175.212 176.094 -0.067 0.000 1.168 63 V CA -1.126 61.184 62.300 0.017 0.000 1.015 63 V CB 2.317 34.179 31.823 0.064 0.000 1.050 63 V HN 0.372 nan 8.190 nan 0.000 0.433 64 I N 5.080 125.622 120.570 -0.047 0.000 2.330 64 I HA 0.586 4.756 4.170 0.000 0.000 0.286 64 I C 0.779 176.950 176.117 0.091 0.000 1.025 64 I CA -0.100 61.166 61.300 -0.057 0.000 1.197 64 I CB 1.379 39.155 38.000 -0.373 0.000 1.358 64 I HN 0.851 nan 8.210 nan 0.000 0.467 65 A N 4.951 127.857 122.820 0.144 0.000 2.495 65 A HA 0.827 5.147 4.320 0.000 0.000 0.260 65 A C 0.611 177.990 177.584 -0.342 0.000 1.608 65 A CA 0.285 52.291 52.037 -0.052 0.000 0.834 65 A CB -0.289 18.700 19.000 -0.019 0.000 1.526 65 A HN 1.008 nan 8.150 nan 0.000 0.578 66 G N -2.266 106.091 108.800 -0.738 0.000 2.895 66 G HA2 0.272 4.232 3.960 0.000 0.000 0.686 66 G HA3 0.272 4.232 3.960 0.000 0.000 0.686 66 G C -0.277 174.615 174.900 -0.013 0.000 1.108 66 G CA 0.473 44.913 45.100 -1.101 0.000 0.761 66 G HN 2.348 nan 8.290 nan 0.000 0.611 67 H N -0.115 118.883 119.070 -0.120 0.000 3.770 67 H HA 0.283 4.839 4.556 -0.000 0.000 0.264 67 H C 0.059 175.425 175.328 0.063 0.000 1.164 67 H CA 0.496 56.536 56.048 -0.013 0.000 1.158 67 H CB 0.502 30.194 29.762 -0.117 0.000 1.653 67 H HN 0.650 nan 8.280 nan 0.000 0.795 68 E N 1.502 121.514 120.200 -0.313 0.000 2.149 68 E HA 0.649 4.999 4.350 0.000 0.000 0.255 68 E C -1.112 175.483 176.600 -0.008 0.000 0.888 68 E CA -0.491 55.816 56.400 -0.155 0.000 0.742 68 E CB 1.002 30.553 29.700 -0.248 0.000 1.164 68 E HN 0.504 nan 8.360 nan 0.000 0.422 69 A N 2.693 125.538 122.820 0.042 0.000 2.493 69 A HA 0.935 5.255 4.320 0.000 0.000 0.300 69 A C -1.628 175.980 177.584 0.040 0.000 1.152 69 A CA -0.138 51.937 52.037 0.063 0.000 0.643 69 A CB 1.274 20.324 19.000 0.084 0.000 1.316 69 A HN 0.658 nan 8.150 nan 0.000 0.469 70 A N -1.688 121.148 122.820 0.026 0.000 2.609 70 A HA 1.020 5.340 4.320 0.000 0.000 0.291 70 A C -0.081 177.479 177.584 -0.041 0.000 1.096 70 A CA 0.193 52.227 52.037 -0.004 0.000 0.684 70 A CB 1.043 20.041 19.000 -0.004 0.000 1.282 70 A HN 2.738 nan 8.150 nan 0.000 0.412 71 G N -0.740 108.024 108.800 -0.061 0.000 2.341 71 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 71 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 71 G C -1.961 172.886 174.900 -0.088 0.000 1.274 71 G CA -0.455 44.579 45.100 -0.110 0.000 0.853 71 G HN 0.808 nan 8.290 nan 0.000 0.493 72 I N 0.965 121.466 120.570 -0.114 0.000 2.474 72 I HA 0.417 4.587 4.170 0.000 0.000 0.294 72 I C 0.389 176.471 176.117 -0.058 0.000 1.005 72 I CA -0.966 60.292 61.300 -0.071 0.000 1.113 72 I CB 1.444 39.408 38.000 -0.060 0.000 1.289 72 I HN 0.219 nan 8.210 nan 0.000 0.436 73 V N 6.426 126.324 119.914 -0.026 0.000 2.446 73 V HA -0.011 4.109 4.120 0.000 0.000 0.276 73 V C 1.377 177.481 176.094 0.016 0.000 1.030 73 V CA -0.057 62.240 62.300 -0.005 0.000 1.033 73 V CB 0.450 32.272 31.823 -0.002 0.000 0.993 73 V HN 0.932 nan 8.190 nan 0.000 0.477 74 E N 4.143 124.374 120.200 0.051 0.000 2.190 74 E HA 0.075 4.425 4.350 0.000 0.000 0.191 74 E C 0.681 177.310 176.600 0.049 0.000 0.978 74 E CA 0.712 57.162 56.400 0.084 0.000 0.839 74 E CB 0.290 30.112 29.700 0.202 0.000 0.787 74 E HN 0.727 nan 8.360 nan 0.000 0.473 75 S N -0.390 115.331 115.700 0.035 0.000 2.595 75 S HA 0.549 5.019 4.470 0.000 0.000 0.270 75 S C -0.834 173.768 174.600 0.002 0.000 1.145 75 S CA -0.742 57.465 58.200 0.012 0.000 0.825 75 S CB 0.407 63.610 63.200 0.004 0.000 1.107 75 S HN 0.539 nan 8.310 nan 0.000 0.461 76 I N -0.947 119.617 120.570 -0.011 0.000 2.934 76 I HA 0.939 5.109 4.170 0.000 0.000 0.306 76 I C 0.364 176.457 176.117 -0.039 0.000 1.110 76 I CA -1.175 60.112 61.300 -0.022 0.000 1.019 76 I CB 1.588 39.575 38.000 -0.021 0.000 1.227 76 I HN 0.884 nan 8.210 nan 0.000 0.434 77 G N 2.010 110.776 108.800 -0.056 0.000 2.557 77 G HA2 0.389 4.349 3.960 0.000 0.000 0.292 77 G HA3 0.389 4.349 3.960 0.000 0.000 0.292 77 G C -0.619 174.205 174.900 -0.127 0.000 1.237 77 G CA -0.707 44.343 45.100 -0.084 0.000 0.978 77 G HN 0.886 nan 8.290 nan 0.000 0.498 78 E N -0.722 119.386 120.200 -0.153 0.000 2.299 78 E HA 0.428 4.778 4.350 0.000 0.000 0.272 78 E C 0.863 177.255 176.600 -0.348 0.000 1.043 78 E CA 0.002 56.294 56.400 -0.180 0.000 0.895 78 E CB 0.661 30.282 29.700 -0.131 0.000 1.011 78 E HN 1.106 nan 8.360 nan 0.000 0.432 79 G N 2.487 111.124 108.800 -0.272 0.000 2.307 79 G HA2 -0.280 3.680 3.960 0.000 0.000 0.210 79 G HA3 -0.280 3.680 3.960 0.000 0.000 0.210 79 G C 0.292 175.119 174.900 -0.122 0.000 1.005 79 G CA -0.191 44.712 45.100 -0.329 0.000 0.634 79 G HN 0.539 nan 8.290 nan 0.000 0.496 80 V N 2.947 122.789 119.914 -0.120 0.000 2.539 80 V HA 0.345 4.465 4.120 0.000 0.000 0.300 80 V C 1.751 177.854 176.094 0.014 0.000 1.019 80 V CA 1.918 64.221 62.300 0.006 0.000 1.160 80 V CB 0.906 32.719 31.823 -0.016 0.000 0.901 80 V HN 0.910 nan 8.190 nan 0.000 0.481 81 T N -0.872 113.707 114.554 0.042 0.000 2.975 81 T HA -0.026 4.324 4.350 0.000 0.000 0.261 81 T C 1.390 176.102 174.700 0.020 0.000 0.984 81 T CA 0.467 62.583 62.100 0.027 0.000 0.911 81 T CB 0.194 69.083 68.868 0.036 0.000 1.127 81 T HN 0.702 nan 8.240 nan 0.000 0.514 82 T N 0.881 115.448 114.554 0.021 0.000 3.065 82 T HA 0.413 4.763 4.350 0.000 0.000 0.252 82 T C 0.591 175.296 174.700 0.008 0.000 1.099 82 T CA 0.383 62.491 62.100 0.014 0.000 1.063 82 T CB -0.391 68.484 68.868 0.012 0.000 0.948 82 T HN 0.655 nan 8.240 nan 0.000 0.506 83 V N -2.275 117.644 119.914 0.007 0.000 3.147 83 V HA 0.813 4.933 4.120 0.000 0.000 0.306 83 V C -1.437 174.658 176.094 0.001 0.000 1.209 83 V CA -1.685 60.617 62.300 0.003 0.000 1.023 83 V CB 2.252 34.076 31.823 0.001 0.000 1.059 83 V HN 0.204 nan 8.190 nan 0.000 0.435 84 R N 1.314 121.814 120.500 -0.000 0.000 2.771 84 R HA 0.622 4.962 4.340 0.000 0.000 0.274 84 R C -3.029 173.270 176.300 -0.001 0.000 0.987 84 R CA -2.049 54.050 56.100 -0.001 0.000 0.908 84 R CB 2.580 32.880 30.300 -0.001 0.000 1.213 84 R HN 0.516 nan 8.270 nan 0.000 0.468 85 P HA -0.067 nan 4.420 nan 0.000 0.261 85 P C 0.527 177.828 177.300 0.003 0.000 1.173 85 P CA 1.434 64.536 63.100 0.004 0.000 0.760 85 P CB 0.495 32.198 31.700 0.005 0.000 0.783 86 G N 1.961 110.763 108.800 0.003 0.000 2.234 86 G HA2 -0.186 3.774 3.960 0.000 0.000 0.235 86 G HA3 -0.186 3.774 3.960 0.000 0.000 0.235 86 G C -0.085 174.813 174.900 -0.004 0.000 0.997 86 G CA -0.341 44.759 45.100 -0.000 0.000 0.623 86 G HN 0.503 nan 8.290 nan 0.000 0.514 87 D N 1.690 122.087 120.400 -0.005 0.000 2.389 87 D HA 0.383 5.023 4.640 0.000 0.000 0.247 87 D C 0.715 177.009 176.300 -0.011 0.000 1.128 87 D CA 0.261 54.258 54.000 -0.006 0.000 0.884 87 D CB 0.759 41.557 40.800 -0.004 0.000 1.194 87 D HN 0.322 nan 8.370 nan 0.000 0.441 88 K N 1.042 121.436 120.400 -0.009 0.000 2.339 88 K HA 0.331 4.651 4.320 0.000 0.000 0.286 88 K C -0.185 176.408 176.600 -0.011 0.000 1.050 88 K CA -0.452 55.827 56.287 -0.013 0.000 0.956 88 K CB 0.912 33.408 32.500 -0.007 0.000 0.990 88 K HN 0.271 nan 8.250 nan 0.000 0.475 89 V N 0.698 120.602 119.914 -0.017 0.000 2.925 89 V HA 0.584 4.704 4.120 0.000 0.000 0.311 89 V C -0.621 175.467 176.094 -0.010 0.000 1.104 89 V CA -1.070 61.223 62.300 -0.011 0.000 0.954 89 V CB 1.826 33.642 31.823 -0.013 0.000 1.022 89 V HN 0.606 nan 8.190 nan 0.000 0.427 90 I N 4.840 125.411 120.570 0.002 0.000 2.382 90 I HA 0.467 4.637 4.170 0.000 0.000 0.286 90 I C -2.373 173.751 176.117 0.011 0.000 1.002 90 I CA -2.072 59.237 61.300 0.015 0.000 1.135 90 I CB 2.777 40.799 38.000 0.036 0.000 1.288 90 I HN 0.537 nan 8.210 nan 0.000 0.448 91 P HA 0.179 nan 4.420 nan 0.000 0.271 91 P C -1.077 176.218 177.300 -0.008 0.000 1.218 91 P CA -0.184 62.922 63.100 0.009 0.000 0.780 91 P CB 0.979 32.698 31.700 0.032 0.000 0.901 92 L N 4.029 125.210 121.223 -0.069 0.000 2.276 92 L HA 0.331 4.671 4.340 0.000 0.000 0.286 92 L C 1.689 178.452 176.870 -0.179 0.000 1.024 92 L CA -0.758 53.953 54.840 -0.215 0.000 0.826 92 L CB 0.440 42.337 42.059 -0.269 0.000 1.211 92 L HN 0.364 nan 8.230 nan 0.000 0.422 93 F N 0.175 120.012 119.950 -0.188 0.000 2.365 93 F HA 0.034 4.561 4.527 0.000 0.000 0.300 93 F C 0.750 176.464 175.800 -0.143 0.000 1.090 93 F CA 0.089 58.006 58.000 -0.139 0.000 1.408 93 F CB -0.388 38.576 39.000 -0.061 0.000 1.060 93 F HN 0.276 nan 8.300 nan 0.000 0.534 94 T N 3.716 117.845 114.554 -0.708 0.000 2.821 94 T HA 0.374 4.724 4.350 0.000 0.000 0.307 94 T C -2.514 171.992 174.700 -0.323 0.000 1.034 94 T CA -1.502 60.333 62.100 -0.440 0.000 0.953 94 T CB 1.520 70.061 68.868 -0.546 0.000 0.968 94 T HN -0.157 nan 8.240 nan 0.000 0.462 95 P HA 0.197 nan 4.420 nan 0.000 0.271 95 P C -0.437 176.799 177.300 -0.106 0.000 1.244 95 P CA -0.409 62.609 63.100 -0.137 0.000 0.793 95 P CB 0.497 32.130 31.700 -0.111 0.000 0.984 96 Q N 0.451 120.203 119.800 -0.079 0.000 3.484 96 Q HA 0.195 4.535 4.340 0.000 0.000 0.255 96 Q C 0.431 176.404 176.000 -0.045 0.000 0.909 96 Q CA -0.310 55.465 55.803 -0.047 0.000 0.774 96 Q CB -0.672 28.050 28.738 -0.026 0.000 1.431 96 Q HN 0.621 nan 8.270 nan 0.000 0.423 97 C N 0.135 119.402 119.300 -0.055 0.000 2.422 97 C HA 0.288 4.748 4.460 0.000 0.000 0.286 97 C C 1.741 176.705 174.990 -0.043 0.000 1.412 97 C CA 0.730 59.713 59.018 -0.057 0.000 1.786 97 C CB -1.285 26.414 27.740 -0.068 0.000 1.835 97 C HN 1.031 nan 8.230 nan 0.000 0.533 98 G N 0.740 109.523 108.800 -0.028 0.000 2.187 98 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 98 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 98 G C 0.822 175.711 174.900 -0.019 0.000 1.000 98 G CA 1.108 46.199 45.100 -0.015 0.000 0.718 98 G HN 0.710 nan 8.290 nan 0.000 0.519 99 K N -1.130 119.253 120.400 -0.028 0.000 2.443 99 K HA 0.194 4.514 4.320 0.000 0.000 0.200 99 K C 1.937 178.523 176.600 -0.023 0.000 1.278 99 K CA 0.466 56.736 56.287 -0.028 0.000 0.925 99 K CB 0.189 32.665 32.500 -0.041 0.000 1.225 99 K HN 0.680 nan 8.250 nan 0.000 0.514 100 C N 1.517 120.800 119.300 -0.029 0.000 2.705 100 C HA 0.246 4.706 4.460 0.000 0.000 0.382 100 C C 1.757 176.744 174.990 -0.004 0.000 1.322 100 C CA -0.761 58.241 59.018 -0.027 0.000 2.290 100 C CB 0.459 28.170 27.740 -0.049 0.000 2.650 100 C HN 0.432 nan 8.230 nan 0.000 0.695 101 R N 1.172 121.674 120.500 0.003 0.000 2.133 101 R HA -0.124 4.216 4.340 0.000 0.000 0.247 101 R C 1.980 178.322 176.300 0.070 0.000 1.151 101 R CA 1.858 57.979 56.100 0.036 0.000 0.971 101 R CB -0.882 29.438 30.300 0.032 0.000 0.866 101 R HN 0.770 nan 8.270 nan 0.000 0.447 102 V N 0.561 120.495 119.914 0.033 0.000 2.244 102 V HA -0.283 3.837 4.120 0.000 0.000 0.244 102 V C 2.565 178.703 176.094 0.072 0.000 1.042 102 V CA 1.702 64.028 62.300 0.043 0.000 1.006 102 V CB -0.605 31.215 31.823 -0.005 0.000 0.641 102 V HN 0.458 nan 8.190 nan 0.000 0.446 103 C N 0.154 119.476 119.300 0.036 0.000 2.411 103 C HA -0.157 4.303 4.460 0.000 0.000 0.279 103 C C 2.705 177.728 174.990 0.054 0.000 1.288 103 C CA 1.092 60.132 59.018 0.038 0.000 1.764 103 C CB -1.155 26.589 27.740 0.007 0.000 1.974 103 C HN 0.560 nan 8.230 nan 0.000 0.498 104 K N -0.982 119.451 120.400 0.056 0.000 2.243 104 K HA -0.028 4.292 4.320 0.000 0.000 0.201 104 K C 0.895 177.534 176.600 0.066 0.000 1.051 104 K CA 0.305 56.620 56.287 0.047 0.000 0.970 104 K CB -0.179 32.338 32.500 0.028 0.000 0.755 104 K HN 0.577 nan 8.250 nan 0.000 0.465 105 H N 2.969 122.047 119.070 0.014 0.000 2.767 105 H HA 0.043 4.599 4.556 -0.000 0.000 0.316 105 H C -1.788 173.557 175.328 0.027 0.000 1.059 105 H CA -1.689 54.371 56.048 0.019 0.000 1.461 105 H CB 1.414 31.188 29.762 0.020 0.000 1.475 105 H HN -0.071 nan 8.280 nan 0.000 0.531 106 P HA -0.073 nan 4.420 nan 0.000 0.234 106 P C 0.568 177.977 177.300 0.182 0.000 1.167 106 P CA 0.826 63.981 63.100 0.092 0.000 0.763 106 P CB 0.615 32.312 31.700 -0.005 0.000 0.835 107 E N -0.510 119.914 120.200 0.374 0.000 2.514 107 E HA 0.246 4.596 4.350 0.000 0.000 0.215 107 E C 0.936 177.601 176.600 0.107 0.000 0.946 107 E CA -0.020 56.509 56.400 0.215 0.000 1.038 107 E CB 0.136 29.969 29.700 0.221 0.000 1.069 107 E HN 0.122 nan 8.360 nan 0.000 0.503 108 G N 0.611 109.480 108.800 0.114 0.000 2.410 108 G HA2 0.371 4.331 3.960 0.000 0.000 0.330 108 G HA3 0.371 4.331 3.960 0.000 0.000 0.330 108 G C 0.285 175.243 174.900 0.096 0.000 1.142 108 G CA -0.327 44.801 45.100 0.047 0.000 0.902 108 G HN 0.165 nan 8.290 nan 0.000 0.491 109 N N -0.162 118.606 118.700 0.115 0.000 2.008 109 N HA 0.008 4.748 4.740 0.000 0.000 0.228 109 N C -0.106 175.511 175.510 0.177 0.000 1.375 109 N CA -0.368 52.764 53.050 0.137 0.000 0.856 109 N CB 0.273 38.858 38.487 0.163 0.000 1.096 109 N HN 0.293 nan 8.380 nan 0.000 0.489 110 F N 3.725 123.671 119.950 -0.007 0.000 2.678 110 F HA 0.306 4.833 4.527 -0.000 0.000 0.358 110 F C 0.563 176.345 175.800 -0.030 0.000 1.256 110 F CA -1.709 56.279 58.000 -0.021 0.000 1.278 110 F CB -1.096 37.895 39.000 -0.015 0.000 1.681 110 F HN 0.126 nan 8.300 nan 0.000 0.661 111 C N 5.424 124.682 119.300 -0.069 0.000 2.378 111 C HA -0.073 4.387 4.460 0.000 0.000 0.395 111 C C 2.099 176.902 174.990 -0.311 0.000 1.476 111 C CA -0.240 58.687 59.018 -0.151 0.000 1.541 111 C CB -0.903 26.772 27.740 -0.108 0.000 2.524 111 C HN 0.843 nan 8.230 nan 0.000 0.595 112 L N 4.536 125.613 121.223 -0.243 0.000 2.450 112 L HA -0.061 4.279 4.340 0.000 0.000 0.224 112 L C 2.156 178.893 176.870 -0.222 0.000 1.149 112 L CA 1.072 55.757 54.840 -0.258 0.000 0.816 112 L CB -0.514 41.451 42.059 -0.158 0.000 0.932 112 L HN 0.684 nan 8.230 nan 0.000 0.449 113 K N 0.968 121.258 120.400 -0.184 0.000 2.476 113 K HA 0.054 4.374 4.320 0.000 0.000 0.196 113 K C 0.206 176.716 176.600 -0.150 0.000 1.025 113 K CA -0.081 56.121 56.287 -0.142 0.000 1.138 113 K CB -0.706 31.727 32.500 -0.110 0.000 0.860 113 K HN 0.517 nan 8.250 nan 0.000 0.515 114 N N -0.089 118.480 118.700 -0.218 0.000 2.399 114 N HA -0.042 4.698 4.740 0.000 0.000 0.250 114 N C 0.004 175.447 175.510 -0.111 0.000 1.272 114 N CA -0.150 52.795 53.050 -0.175 0.000 0.928 114 N CB 0.635 38.959 38.487 -0.272 0.000 1.158 114 N HN -0.227 nan 8.380 nan 0.000 0.463 115 D N -0.464 119.907 120.400 -0.047 0.000 2.538 115 D HA 0.188 4.828 4.640 0.000 0.000 0.231 115 D C 0.560 176.869 176.300 0.016 0.000 1.229 115 D CA -0.163 53.824 54.000 -0.022 0.000 0.828 115 D CB -0.037 40.750 40.800 -0.021 0.000 1.035 115 D HN 0.551 nan 8.370 nan 0.000 0.495 116 L N -0.588 120.679 121.223 0.074 0.000 2.145 116 L HA 0.010 4.350 4.340 0.000 0.000 0.201 116 L C 1.836 178.799 176.870 0.156 0.000 1.075 116 L CA 0.584 55.515 54.840 0.151 0.000 0.773 116 L CB -0.075 42.185 42.059 0.335 0.000 0.936 116 L HN 0.040 nan 8.230 nan 0.000 0.451 117 S N -0.060 115.740 115.700 0.166 0.000 2.354 117 S HA -0.072 4.398 4.470 0.000 0.000 0.219 117 S C 1.005 175.642 174.600 0.062 0.000 1.035 117 S CA 1.148 59.423 58.200 0.126 0.000 1.037 117 S CB -0.030 63.213 63.200 0.072 0.000 0.956 117 S HN 0.248 nan 8.310 nan 0.000 0.428 118 M N 1.783 121.402 119.600 0.031 0.000 2.386 118 M HA 0.372 4.852 4.480 0.000 0.000 0.245 118 M C -2.985 173.327 176.300 0.020 0.000 0.982 118 M CA -2.633 52.679 55.300 0.021 0.000 0.860 118 M CB 0.494 33.097 32.600 0.006 0.000 1.371 118 M HN -0.095 nan 8.290 nan 0.000 0.425 119 P HA 0.051 nan 4.420 nan 0.000 0.260 119 P C 0.535 177.853 177.300 0.031 0.000 1.172 119 P CA 0.450 63.574 63.100 0.040 0.000 0.760 119 P CB 0.762 32.498 31.700 0.059 0.000 0.773 120 R N 2.473 122.999 120.500 0.043 0.000 2.221 120 R HA 0.182 4.522 4.340 0.000 0.000 0.195 120 R C 1.084 177.453 176.300 0.115 0.000 0.956 120 R CA 0.569 56.705 56.100 0.059 0.000 1.064 120 R CB 0.083 30.414 30.300 0.051 0.000 1.049 120 R HN 0.759 nan 8.270 nan 0.000 0.534 121 G N 2.403 111.286 108.800 0.139 0.000 2.272 121 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 121 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 121 G C 0.066 175.184 174.900 0.362 0.000 1.067 121 G CA 0.797 46.052 45.100 0.259 0.000 0.902 121 G HN 0.474 nan 8.290 nan 0.000 0.500 122 T N -3.777 110.890 114.554 0.189 0.000 2.654 122 T HA 0.799 5.149 4.350 0.000 0.000 0.289 122 T C 0.459 175.049 174.700 -0.183 0.000 1.062 122 T CA -1.085 61.046 62.100 0.052 0.000 1.041 122 T CB 1.552 70.447 68.868 0.045 0.000 1.417 122 T HN 0.166 nan 8.240 nan 0.000 0.510 123 M N 1.135 120.531 119.600 -0.340 0.000 2.159 123 M HA 0.303 4.783 4.480 0.000 0.000 0.293 123 M C 1.674 177.881 176.300 -0.155 0.000 1.186 123 M CA -0.529 54.572 55.300 -0.331 0.000 1.073 123 M CB 0.688 33.079 32.600 -0.348 0.000 1.419 123 M HN 0.723 nan 8.290 nan 0.000 0.490 124 Q N 1.224 120.953 119.800 -0.119 0.000 2.112 124 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 124 Q C 1.070 177.033 176.000 -0.061 0.000 0.987 124 Q CA 1.959 57.715 55.803 -0.078 0.000 0.858 124 Q CB -0.556 28.141 28.738 -0.069 0.000 0.905 124 Q HN 0.727 nan 8.270 nan 0.000 0.420 125 D N -1.374 118.989 120.400 -0.062 0.000 2.371 125 D HA 0.001 4.641 4.640 0.000 0.000 0.234 125 D C 1.066 177.345 176.300 -0.035 0.000 1.049 125 D CA 0.933 54.908 54.000 -0.043 0.000 0.907 125 D CB -0.371 40.407 40.800 -0.037 0.000 0.891 125 D HN 0.326 nan 8.370 nan 0.000 0.531 126 G N -0.293 108.484 108.800 -0.039 0.000 2.176 126 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 126 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 126 G C 0.499 175.395 174.900 -0.007 0.000 0.979 126 G CA 0.753 45.845 45.100 -0.014 0.000 0.641 126 G HN 0.824 nan 8.290 nan 0.000 0.530 127 T N -2.317 112.217 114.554 -0.034 0.000 2.919 127 T HA 0.777 5.127 4.350 0.000 0.000 0.282 127 T C 0.028 174.703 174.700 -0.042 0.000 1.020 127 T CA 0.271 62.356 62.100 -0.024 0.000 0.994 127 T CB 2.177 71.030 68.868 -0.024 0.000 1.180 127 T HN 1.078 nan 8.240 nan 0.000 0.566 128 S N -1.103 114.605 115.700 0.013 0.000 2.532 128 S HA 0.496 4.966 4.470 0.000 0.000 0.301 128 S C 0.366 175.018 174.600 0.086 0.000 1.083 128 S CA -0.957 57.314 58.200 0.118 0.000 1.025 128 S CB 1.114 64.429 63.200 0.191 0.000 1.056 128 S HN 0.630 nan 8.310 nan 0.000 0.494 129 R N 1.776 122.364 120.500 0.148 0.000 2.393 129 R HA 0.254 4.594 4.340 0.000 0.000 0.244 129 R C -0.979 175.236 176.300 -0.141 0.000 0.920 129 R CA 0.162 56.210 56.100 -0.087 0.000 1.076 129 R CB -0.411 29.764 30.300 -0.208 0.000 1.119 129 R HN 0.471 nan 8.270 nan 0.000 0.524 130 F N 0.927 120.918 119.950 0.068 0.000 2.443 130 F HA 0.402 4.929 4.527 -0.000 0.000 0.335 130 F C 0.584 176.377 175.800 -0.012 0.000 1.104 130 F CA -0.983 57.000 58.000 -0.028 0.000 1.013 130 F CB 1.837 40.749 39.000 -0.147 0.000 1.136 130 F HN -0.199 nan 8.300 nan 0.000 0.470 131 T N -0.873 113.814 114.554 0.221 0.000 2.993 131 T HA 0.432 4.782 4.350 0.000 0.000 0.312 131 T C -1.434 173.337 174.700 0.118 0.000 1.115 131 T CA -0.801 61.379 62.100 0.133 0.000 1.027 131 T CB 1.114 70.045 68.868 0.106 0.000 1.116 131 T HN 0.773 nan 8.240 nan 0.000 0.464 132 C N 4.092 123.470 119.300 0.131 0.000 2.534 132 C HA 0.763 5.223 4.460 0.000 0.000 0.309 132 C C 0.579 175.701 174.990 0.220 0.000 1.072 132 C CA -0.304 58.819 59.018 0.176 0.000 1.441 132 C CB -1.442 26.415 27.740 0.195 0.000 1.906 132 C HN 1.110 nan 8.230 nan 0.000 0.429 133 R N 3.151 123.740 120.500 0.148 0.000 3.739 133 R HA -0.096 4.244 4.340 0.000 0.000 0.338 133 R C 1.096 177.451 176.300 0.092 0.000 1.151 133 R CA 1.600 57.767 56.100 0.112 0.000 0.873 133 R CB -1.735 28.632 30.300 0.111 0.000 1.455 133 R HN 2.157 nan 8.270 nan 0.000 0.502 134 G N -0.862 107.993 108.800 0.091 0.000 2.225 134 G HA2 -0.414 3.546 3.960 0.000 0.000 0.254 134 G HA3 -0.414 3.546 3.960 0.000 0.000 0.254 134 G C 0.172 175.121 174.900 0.083 0.000 0.988 134 G CA 0.496 45.640 45.100 0.074 0.000 0.625 134 G HN 0.442 nan 8.290 nan 0.000 0.527 135 K N 1.681 122.150 120.400 0.115 0.000 2.249 135 K HA 0.516 4.836 4.320 0.000 0.000 0.280 135 K C -2.468 174.203 176.600 0.117 0.000 1.033 135 K CA -1.836 54.530 56.287 0.131 0.000 0.946 135 K CB 1.064 33.687 32.500 0.206 0.000 1.005 135 K HN 0.056 nan 8.250 nan 0.000 0.469 136 P HA 0.118 nan 4.420 nan 0.000 0.275 136 P C -0.937 176.360 177.300 -0.004 0.000 1.227 136 P CA -0.248 62.871 63.100 0.032 0.000 0.781 136 P CB 0.604 32.294 31.700 -0.017 0.000 0.906 137 I N 2.921 123.496 120.570 0.009 0.000 2.436 137 I HA 0.270 4.440 4.170 0.000 0.000 0.289 137 I C 0.615 176.764 176.117 0.054 0.000 1.010 137 I CA -0.742 60.544 61.300 -0.024 0.000 1.098 137 I CB 0.867 38.809 38.000 -0.097 0.000 1.266 137 I HN 0.448 nan 8.210 nan 0.000 0.434 138 H N 4.781 123.930 119.070 0.133 0.000 2.771 138 H HA 0.190 4.746 4.556 0.000 0.000 0.364 138 H C 0.213 175.707 175.328 0.277 0.000 1.133 138 H CA 0.526 56.705 56.048 0.218 0.000 1.423 138 H CB 0.607 30.467 29.762 0.163 0.000 1.425 138 H HN 0.403 nan 8.280 nan 0.000 0.606 139 H N 1.003 120.321 119.070 0.414 0.000 2.495 139 H HA 0.129 4.685 4.556 0.000 0.000 0.350 139 H C -0.778 174.777 175.328 0.379 0.000 1.202 139 H CA -0.300 55.988 56.048 0.400 0.000 1.322 139 H CB 1.253 31.161 29.762 0.243 0.000 1.544 139 H HN 0.375 nan 8.280 nan 0.000 0.565 140 F N 2.387 122.501 119.950 0.273 0.000 2.445 140 F HA 0.197 4.724 4.527 0.000 0.000 0.348 140 F C 0.106 175.988 175.800 0.137 0.000 1.125 140 F CA -0.938 57.155 58.000 0.154 0.000 0.983 140 F CB -0.077 38.976 39.000 0.087 0.000 1.198 140 F HN 0.582 nan 8.300 nan 0.000 0.436 141 L N 6.019 127.018 121.223 -0.373 0.000 3.839 141 L HA -0.280 4.060 4.340 0.000 0.000 0.416 141 L C 1.207 178.021 176.870 -0.093 0.000 1.195 141 L CA 0.883 55.516 54.840 -0.344 0.000 0.946 141 L CB -1.787 39.883 42.059 -0.648 0.000 1.891 141 L HN 1.144 nan 8.230 nan 0.000 0.963 142 G N -1.055 107.754 108.800 0.015 0.000 2.203 142 G HA2 -0.391 3.569 3.960 0.000 0.000 0.263 142 G HA3 -0.391 3.569 3.960 0.000 0.000 0.263 142 G C 0.682 175.636 174.900 0.089 0.000 1.012 142 G CA 1.457 46.583 45.100 0.043 0.000 0.749 142 G HN 0.701 nan 8.290 nan 0.000 0.512 143 T N -4.939 109.696 114.554 0.135 0.000 3.272 143 T HA 0.463 4.813 4.350 0.000 0.000 0.247 143 T C 1.170 176.005 174.700 0.226 0.000 0.990 143 T CA 1.079 63.268 62.100 0.148 0.000 1.213 143 T CB 0.208 69.148 68.868 0.121 0.000 1.124 143 T HN 1.313 nan 8.240 nan 0.000 0.401 144 S N 2.032 117.884 115.700 0.254 0.000 3.527 144 S HA -0.145 4.325 4.470 0.000 0.000 0.409 144 S C 1.014 175.712 174.600 0.165 0.000 0.900 144 S CA 0.717 59.074 58.200 0.262 0.000 1.320 144 S CB -1.798 61.651 63.200 0.414 0.000 0.915 144 S HN 1.085 nan 8.310 nan 0.000 0.575 145 T N -2.262 112.322 114.554 0.050 0.000 3.088 145 T HA 0.122 4.472 4.350 0.000 0.000 0.259 145 T C 0.565 175.400 174.700 0.224 0.000 1.122 145 T CA 0.283 62.419 62.100 0.061 0.000 1.095 145 T CB -0.246 68.641 68.868 0.031 0.000 0.930 145 T HN 0.352 nan 8.240 nan 0.000 0.508 146 F N 3.033 123.093 119.950 0.183 0.000 2.651 146 F HA 0.652 5.179 4.527 0.000 0.000 0.369 146 F C 0.830 176.731 175.800 0.167 0.000 1.187 146 F CA -1.326 56.822 58.000 0.247 0.000 1.335 146 F CB -1.430 37.673 39.000 0.173 0.000 1.707 146 F HN 0.194 nan 8.300 nan 0.000 0.637 147 S N -0.409 115.381 115.700 0.150 0.000 2.552 147 S HA 0.272 4.742 4.470 0.000 0.000 0.272 147 S C 0.520 174.903 174.600 -0.361 0.000 1.150 147 S CA -0.557 57.622 58.200 -0.035 0.000 0.849 147 S CB 1.338 64.525 63.200 -0.022 0.000 1.113 147 S HN 0.378 nan 8.310 nan 0.000 0.458 148 Q N 0.773 120.400 119.800 -0.289 0.000 2.224 148 Q HA 0.056 4.396 4.340 0.000 0.000 0.203 148 Q C -0.734 174.901 176.000 -0.608 0.000 0.970 148 Q CA 1.283 56.773 55.803 -0.522 0.000 0.865 148 Q CB 0.092 28.801 28.738 -0.048 0.000 0.922 148 Q HN 0.635 nan 8.270 nan 0.000 0.445 149 Y N -1.501 118.691 120.300 -0.179 0.000 2.470 149 Y HA 0.391 4.941 4.550 0.000 0.000 0.341 149 Y C -0.219 175.723 175.900 0.070 0.000 1.021 149 Y CA -0.691 57.364 58.100 -0.074 0.000 1.025 149 Y CB 2.498 40.948 38.460 -0.016 0.000 1.266 149 Y HN -0.314 nan 8.280 nan 0.000 0.448 150 T N 1.796 116.465 114.554 0.191 0.000 2.865 150 T HA 0.794 5.144 4.350 0.000 0.000 0.294 150 T C -1.901 172.866 174.700 0.111 0.000 1.119 150 T CA -0.560 61.691 62.100 0.253 0.000 1.007 150 T CB 1.304 70.318 68.868 0.243 0.000 1.225 150 T HN 0.320 nan 8.240 nan 0.000 0.515 151 V N 3.388 123.321 119.914 0.032 0.000 2.483 151 V HA 0.686 4.806 4.120 0.000 0.000 0.297 151 V C -0.091 176.014 176.094 0.018 0.000 1.027 151 V CA -0.627 61.672 62.300 -0.002 0.000 0.855 151 V CB 1.321 33.101 31.823 -0.071 0.000 0.995 151 V HN 0.831 nan 8.190 nan 0.000 0.424 152 V N 0.957 120.876 119.914 0.007 0.000 3.046 152 V HA 0.718 4.838 4.120 0.000 0.000 0.316 152 V C -0.439 175.638 176.094 -0.028 0.000 1.104 152 V CA -0.861 61.437 62.300 -0.004 0.000 1.006 152 V CB 2.274 34.107 31.823 0.017 0.000 1.058 152 V HN 0.696 nan 8.190 nan 0.000 0.440 153 D N 1.365 121.741 120.400 -0.041 0.000 2.341 153 D HA 0.139 4.779 4.640 0.000 0.000 0.245 153 D C 0.856 177.148 176.300 -0.014 0.000 1.106 153 D CA 0.164 54.146 54.000 -0.030 0.000 0.905 153 D CB 2.050 42.821 40.800 -0.047 0.000 1.202 153 D HN 0.908 nan 8.370 nan 0.000 0.426 154 E N 1.134 121.341 120.200 0.011 0.000 2.147 154 E HA -0.208 4.142 4.350 0.000 0.000 0.199 154 E C 1.952 178.545 176.600 -0.012 0.000 1.005 154 E CA 1.023 57.431 56.400 0.014 0.000 0.810 154 E CB -0.047 29.687 29.700 0.056 0.000 0.736 154 E HN 0.602 nan 8.360 nan 0.000 0.460 155 I N -2.078 118.474 120.570 -0.030 0.000 2.916 155 I HA -0.044 4.126 4.170 0.000 0.000 0.267 155 I C 0.974 177.057 176.117 -0.057 0.000 1.263 155 I CA 0.785 62.057 61.300 -0.046 0.000 1.471 155 I CB 0.234 38.198 38.000 -0.061 0.000 1.089 155 I HN -0.130 nan 8.210 nan 0.000 0.468 156 S N 0.949 116.619 115.700 -0.050 0.000 2.526 156 S HA 0.492 4.962 4.470 0.000 0.000 0.245 156 S C -0.167 174.407 174.600 -0.043 0.000 1.103 156 S CA -0.312 57.852 58.200 -0.059 0.000 1.095 156 S CB 0.413 63.584 63.200 -0.048 0.000 0.826 156 S HN 0.316 nan 8.310 nan 0.000 0.468 157 V N 0.798 120.690 119.914 -0.037 0.000 3.000 157 V HA 0.812 4.932 4.120 0.000 0.000 0.300 157 V C -1.860 174.223 176.094 -0.018 0.000 1.251 157 V CA -0.534 61.752 62.300 -0.023 0.000 0.972 157 V CB 1.964 33.781 31.823 -0.011 0.000 1.065 157 V HN 0.295 nan 8.190 nan 0.000 0.431 158 A N 5.141 127.954 122.820 -0.011 0.000 2.393 158 A HA 0.760 5.080 4.320 0.000 0.000 0.306 158 A C -0.747 176.839 177.584 0.002 0.000 1.050 158 A CA -0.740 51.296 52.037 -0.002 0.000 0.724 158 A CB 1.600 20.602 19.000 0.003 0.000 1.248 158 A HN 0.926 nan 8.150 nan 0.000 0.424 159 K N 2.836 123.238 120.400 0.003 0.000 2.322 159 K HA 0.499 4.819 4.320 0.000 0.000 0.283 159 K C -0.208 176.396 176.600 0.006 0.000 1.042 159 K CA -0.134 56.155 56.287 0.003 0.000 0.958 159 K CB 0.183 32.685 32.500 0.003 0.000 0.984 159 K HN 0.713 nan 8.250 nan 0.000 0.473 160 I N -0.817 119.756 120.570 0.006 0.000 3.436 160 I HA 0.407 4.578 4.170 0.000 0.000 0.300 160 I C -0.498 175.624 176.117 0.008 0.000 1.131 160 I CA -1.233 60.073 61.300 0.009 0.000 1.001 160 I CB 1.166 39.172 38.000 0.011 0.000 1.305 160 I HN 0.462 nan 8.210 nan 0.000 0.494 161 D N 1.662 122.069 120.400 0.012 0.000 2.502 161 D HA 0.134 4.774 4.640 0.000 0.000 0.249 161 D C 1.095 177.401 176.300 0.008 0.000 1.188 161 D CA 0.702 54.708 54.000 0.010 0.000 0.890 161 D CB 1.410 42.219 40.800 0.015 0.000 1.140 161 D HN 0.704 nan 8.370 nan 0.000 0.505 162 A N 3.706 126.528 122.820 0.004 0.000 2.234 162 A HA 0.048 4.368 4.320 0.000 0.000 0.216 162 A C 1.606 179.192 177.584 0.003 0.000 1.167 162 A CA 1.507 53.545 52.037 0.002 0.000 0.698 162 A CB -0.140 18.860 19.000 -0.000 0.000 0.779 162 A HN 0.590 nan 8.150 nan 0.000 0.475 163 A N -0.149 122.675 122.820 0.005 0.000 2.538 163 A HA 0.472 4.792 4.320 0.000 0.000 0.269 163 A C 0.862 178.458 177.584 0.020 0.000 1.231 163 A CA 0.464 52.505 52.037 0.006 0.000 0.948 163 A CB -0.347 18.651 19.000 -0.003 0.000 1.110 163 A HN 0.577 nan 8.150 nan 0.000 0.529 164 S N 0.520 116.239 115.700 0.032 0.000 2.584 164 S HA 0.508 4.978 4.470 0.000 0.000 0.273 164 S C -2.969 171.663 174.600 0.053 0.000 1.311 164 S CA -1.304 56.935 58.200 0.065 0.000 1.034 164 S CB 0.580 63.818 63.200 0.064 0.000 0.939 164 S HN 0.111 nan 8.310 nan 0.000 0.513 165 P HA 0.259 nan 4.420 nan 0.000 0.273 165 P C 0.576 177.878 177.300 0.004 0.000 1.428 165 P CA -0.355 62.778 63.100 0.055 0.000 0.995 165 P CB 0.130 31.895 31.700 0.108 0.000 1.286 166 L N 1.623 122.846 121.223 -0.000 0.000 2.189 166 L HA -0.235 4.105 4.340 0.000 0.000 0.214 166 L C 1.543 178.406 176.870 -0.012 0.000 1.097 166 L CA 1.582 56.414 54.840 -0.012 0.000 0.764 166 L CB -0.687 41.371 42.059 -0.002 0.000 0.900 166 L HN 0.280 nan 8.230 nan 0.000 0.436 167 E N 0.118 120.318 120.200 -0.000 0.000 2.338 167 E HA -0.136 4.214 4.350 0.000 0.000 0.197 167 E C 1.879 178.461 176.600 -0.029 0.000 1.007 167 E CA 0.899 57.301 56.400 0.003 0.000 0.849 167 E CB 0.016 29.724 29.700 0.013 0.000 0.774 167 E HN 0.471 nan 8.360 nan 0.000 0.506 168 K N -0.352 120.005 120.400 -0.072 0.000 2.273 168 K HA 0.085 4.405 4.320 0.000 0.000 0.206 168 K C 1.893 178.310 176.600 -0.305 0.000 1.072 168 K CA 0.804 56.992 56.287 -0.164 0.000 0.953 168 K CB 0.238 32.650 32.500 -0.147 0.000 1.043 168 K HN 0.099 nan 8.250 nan 0.000 0.477 169 V N 0.955 120.665 119.914 -0.340 0.000 3.186 169 V HA -0.201 3.919 4.120 0.000 0.000 0.270 169 V C 2.291 178.288 176.094 -0.162 0.000 1.149 169 V CA 1.344 63.432 62.300 -0.354 0.000 1.160 169 V CB -1.878 29.795 31.823 -0.250 0.000 0.758 169 V HN 0.458 nan 8.190 nan 0.000 0.516 170 C N -0.653 118.589 119.300 -0.096 0.000 2.419 170 C HA 0.035 4.495 4.460 0.000 0.000 0.281 170 C C 2.372 177.366 174.990 0.005 0.000 1.336 170 C CA 0.412 59.418 59.018 -0.020 0.000 1.770 170 C CB -1.831 25.915 27.740 0.011 0.000 1.929 170 C HN 0.549 nan 8.230 nan 0.000 0.509 171 L N 0.939 122.144 121.223 -0.031 0.000 2.353 171 L HA -0.073 4.267 4.340 0.000 0.000 0.220 171 L C 2.506 179.446 176.870 0.116 0.000 1.133 171 L CA 0.878 55.735 54.840 0.029 0.000 0.798 171 L CB -0.449 41.606 42.059 -0.008 0.000 0.922 171 L HN 0.319 nan 8.230 nan 0.000 0.445 172 I N -0.270 120.345 120.570 0.074 0.000 2.830 172 I HA -0.083 4.087 4.170 0.000 0.000 0.263 172 I C 2.434 178.739 176.117 0.313 0.000 1.230 172 I CA 1.039 62.438 61.300 0.167 0.000 1.480 172 I CB -1.675 36.367 38.000 0.071 0.000 1.095 172 I HN 0.195 nan 8.210 nan 0.000 0.455 173 G N -0.800 108.163 108.800 0.270 0.000 2.679 173 G HA2 -0.040 3.920 3.960 0.000 0.000 0.212 173 G HA3 -0.040 3.920 3.960 0.000 0.000 0.212 173 G C 1.329 176.592 174.900 0.604 0.000 1.137 173 G CA 0.931 46.242 45.100 0.352 0.000 0.787 173 G HN 0.506 nan 8.290 nan 0.000 0.534 174 C N -3.075 116.549 119.300 0.541 0.000 3.365 174 C HA 0.342 4.802 4.460 0.000 0.000 0.236 174 C C 2.799 177.980 174.990 0.319 0.000 2.461 174 C CA 1.458 60.840 59.018 0.606 0.000 1.209 174 C CB -0.684 27.263 27.740 0.346 0.000 1.432 174 C HN 0.424 nan 8.230 nan 0.000 0.658 175 G N 1.061 109.972 108.800 0.184 0.000 2.719 175 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 175 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 175 G C 1.301 176.263 174.900 0.102 0.000 1.234 175 G CA 1.879 47.053 45.100 0.124 0.000 0.788 175 G HN 0.756 nan 8.290 nan 0.000 0.619 176 F N 1.908 121.845 119.950 -0.021 0.000 2.075 176 F HA -0.096 4.431 4.527 0.000 0.000 0.297 176 F C 3.039 178.788 175.800 -0.083 0.000 1.113 176 F CA 2.165 60.111 58.000 -0.089 0.000 1.218 176 F CB -0.519 38.374 39.000 -0.178 0.000 0.984 176 F HN 0.171 nan 8.300 nan 0.000 0.472 177 S N -0.200 115.449 115.700 -0.085 0.000 2.387 177 S HA -0.236 4.234 4.470 0.000 0.000 0.230 177 S C 1.938 176.392 174.600 -0.243 0.000 1.035 177 S CA 1.838 59.898 58.200 -0.234 0.000 1.014 177 S CB -0.807 62.085 63.200 -0.513 0.000 0.836 177 S HN 0.536 nan 8.310 nan 0.000 0.466 178 T N 1.369 115.821 114.554 -0.169 0.000 2.643 178 T HA -0.044 4.306 4.350 0.000 0.000 0.264 178 T C 2.073 176.691 174.700 -0.137 0.000 1.045 178 T CA 1.428 63.478 62.100 -0.084 0.000 1.155 178 T CB -0.920 67.997 68.868 0.081 0.000 0.863 178 T HN 0.546 nan 8.240 nan 0.000 0.420 179 G N -0.262 108.441 108.800 -0.162 0.000 2.434 179 G HA2 -0.224 3.736 3.960 0.000 0.000 0.214 179 G HA3 -0.224 3.736 3.960 0.000 0.000 0.214 179 G C 1.394 176.112 174.900 -0.304 0.000 1.202 179 G CA 0.757 45.734 45.100 -0.204 0.000 0.788 179 G HN 0.484 nan 8.290 nan 0.000 0.539 180 Y N 1.916 121.849 120.300 -0.613 0.000 2.081 180 Y HA -0.150 4.400 4.550 0.000 0.000 0.280 180 Y C 2.876 178.533 175.900 -0.405 0.000 1.163 180 Y CA 1.989 59.695 58.100 -0.655 0.000 1.135 180 Y CB -0.618 37.079 38.460 -1.272 0.000 0.970 180 Y HN 0.141 nan 8.280 nan 0.000 0.498 181 G N -1.479 107.193 108.800 -0.213 0.000 2.442 181 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 181 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 181 G C 1.858 176.468 174.900 -0.484 0.000 1.141 181 G CA 1.107 45.864 45.100 -0.572 0.000 0.763 181 G HN 0.447 nan 8.290 nan 0.000 0.554 182 S N 0.707 116.225 115.700 -0.303 0.000 2.400 182 S HA -0.029 4.441 4.470 0.000 0.000 0.232 182 S C 2.626 177.233 174.600 0.011 0.000 1.025 182 S CA 1.312 59.447 58.200 -0.108 0.000 0.993 182 S CB -0.198 63.004 63.200 0.003 0.000 0.808 182 S HN 0.625 nan 8.310 nan 0.000 0.478 183 A N 0.542 123.212 122.820 -0.250 0.000 1.871 183 A HA 0.156 4.476 4.320 0.000 0.000 0.211 183 A C 2.287 179.699 177.584 -0.287 0.000 1.207 183 A CA 0.789 52.675 52.037 -0.252 0.000 0.620 183 A CB -0.661 18.016 19.000 -0.538 0.000 0.860 183 A HN 0.309 nan 8.150 nan 0.000 0.450 184 V N 0.269 119.933 119.914 -0.417 0.000 2.323 184 V HA -0.146 3.974 4.120 0.000 0.000 0.244 184 V C 2.535 178.481 176.094 -0.246 0.000 1.041 184 V CA 2.474 64.561 62.300 -0.354 0.000 1.025 184 V CB -0.452 31.098 31.823 -0.456 0.000 0.656 184 V HN 0.598 nan 8.190 nan 0.000 0.451 185 K N 0.022 120.225 120.400 -0.328 0.000 2.121 185 K HA 0.046 4.366 4.320 0.000 0.000 0.203 185 K C 1.833 178.306 176.600 -0.213 0.000 1.041 185 K CA 1.388 57.498 56.287 -0.295 0.000 0.969 185 K CB -0.554 31.593 32.500 -0.588 0.000 0.799 185 K HN 0.169 nan 8.250 nan 0.000 0.456 186 V N 1.482 121.260 119.914 -0.227 0.000 2.216 186 V HA -0.190 3.930 4.120 0.000 0.000 0.242 186 V C 2.388 178.450 176.094 -0.054 0.000 1.042 186 V CA 2.237 64.468 62.300 -0.114 0.000 0.991 186 V CB -1.159 30.614 31.823 -0.083 0.000 0.633 186 V HN 0.462 nan 8.190 nan 0.000 0.449 187 A N -1.280 121.523 122.820 -0.029 0.000 1.902 187 A HA -0.182 4.138 4.320 0.000 0.000 0.217 187 A C 1.326 178.815 177.584 -0.158 0.000 1.181 187 A CA 1.628 53.636 52.037 -0.048 0.000 0.623 187 A CB -0.431 18.536 19.000 -0.056 0.000 0.818 187 A HN 0.648 nan 8.150 nan 0.000 0.443 188 K N -1.268 118.999 120.400 -0.221 0.000 3.239 188 K HA -0.107 4.213 4.320 0.000 0.000 0.270 188 K C -0.485 175.880 176.600 -0.391 0.000 1.083 188 K CA 0.350 56.511 56.287 -0.210 0.000 0.782 188 K CB -2.271 30.187 32.500 -0.070 0.000 1.290 188 K HN 0.270 nan 8.250 nan 0.000 0.474 189 V N 1.672 121.192 119.914 -0.657 0.000 2.720 189 V HA -0.085 4.035 4.120 0.000 0.000 0.307 189 V C 1.406 177.322 176.094 -0.297 0.000 1.071 189 V CA 1.140 62.909 62.300 -0.885 0.000 1.199 189 V CB 0.827 32.329 31.823 -0.535 0.000 0.900 189 V HN 0.521 nan 8.190 nan 0.000 0.494 190 T N 2.820 117.349 114.554 -0.042 0.000 2.944 190 T HA 0.498 4.848 4.350 0.000 0.000 0.284 190 T C -0.276 174.468 174.700 0.074 0.000 1.010 190 T CA -0.832 61.311 62.100 0.072 0.000 1.025 190 T CB 1.173 70.138 68.868 0.160 0.000 1.079 190 T HN 0.616 nan 8.240 nan 0.000 0.516 191 Q N -0.169 119.660 119.800 0.048 0.000 2.395 191 Q HA 0.401 4.741 4.340 0.000 0.000 0.271 191 Q C 1.526 177.559 176.000 0.055 0.000 1.026 191 Q CA 1.160 56.988 55.803 0.042 0.000 0.900 191 Q CB 0.308 29.063 28.738 0.028 0.000 1.266 191 Q HN 1.216 nan 8.270 nan 0.000 0.430 192 G N 1.263 110.093 108.800 0.049 0.000 2.196 192 G HA2 -0.351 3.609 3.960 0.000 0.000 0.268 192 G HA3 -0.351 3.609 3.960 0.000 0.000 0.268 192 G C 0.220 175.161 174.900 0.069 0.000 0.975 192 G CA 0.534 45.663 45.100 0.048 0.000 0.648 192 G HN 0.779 nan 8.290 nan 0.000 0.538 193 S N -0.498 115.267 115.700 0.108 0.000 2.593 193 S HA 0.614 5.084 4.470 0.000 0.000 0.269 193 S C 0.162 174.851 174.600 0.148 0.000 1.334 193 S CA 0.614 58.910 58.200 0.159 0.000 1.015 193 S CB 1.708 65.097 63.200 0.315 0.000 0.912 193 S HN 0.539 nan 8.310 nan 0.000 0.541 194 T N 1.779 116.421 114.554 0.146 0.000 2.767 194 T HA 0.538 4.888 4.350 0.000 0.000 0.284 194 T C -0.447 174.360 174.700 0.178 0.000 0.973 194 T CA -0.441 61.729 62.100 0.117 0.000 0.996 194 T CB 0.117 69.026 68.868 0.068 0.000 0.927 194 T HN 0.780 nan 8.240 nan 0.000 0.456 195 C N 2.585 121.992 119.300 0.177 0.000 2.614 195 C HA 0.939 5.399 4.460 0.000 0.000 0.320 195 C C 0.215 175.302 174.990 0.162 0.000 1.200 195 C CA -0.835 58.338 59.018 0.258 0.000 1.700 195 C CB 1.049 28.982 27.740 0.322 0.000 2.275 195 C HN 0.994 nan 8.230 nan 0.000 0.492 196 A N 1.786 124.733 122.820 0.212 0.000 2.357 196 A HA 0.735 5.055 4.320 0.000 0.000 0.295 196 A C -1.102 176.597 177.584 0.191 0.000 1.121 196 A CA -0.241 51.842 52.037 0.075 0.000 0.742 196 A CB 0.741 19.767 19.000 0.043 0.000 1.181 196 A HN 0.714 nan 8.150 nan 0.000 0.454 197 V N 2.776 122.700 119.914 0.016 0.000 2.370 197 V HA 0.427 4.547 4.120 0.000 0.000 0.283 197 V C -1.010 175.044 176.094 -0.066 0.000 1.023 197 V CA -0.245 62.121 62.300 0.110 0.000 0.857 197 V CB 0.827 32.658 31.823 0.013 0.000 0.985 197 V HN 0.697 nan 8.190 nan 0.000 0.443 198 F N 3.131 123.150 119.950 0.115 0.000 2.334 198 F HA 0.720 5.247 4.527 -0.000 0.000 0.367 198 F C 0.867 176.721 175.800 0.089 0.000 1.115 198 F CA -0.209 57.844 58.000 0.089 0.000 1.116 198 F CB 1.377 40.429 39.000 0.087 0.000 1.230 198 F HN 0.761 nan 8.300 nan 0.000 0.484 199 G N 3.928 112.841 108.800 0.188 0.000 3.444 199 G HA2 -0.111 3.849 3.960 0.000 0.000 0.685 199 G HA3 -0.111 3.849 3.960 0.000 0.000 0.685 199 G C -0.720 174.246 174.900 0.110 0.000 1.145 199 G CA -1.114 44.080 45.100 0.156 0.000 0.973 199 G HN 0.653 nan 8.290 nan 0.000 0.525 200 L N 2.593 123.882 121.223 0.110 0.000 3.034 200 L HA 0.427 4.767 4.340 0.000 0.000 0.245 200 L C 1.620 178.542 176.870 0.085 0.000 1.295 200 L CA 0.125 55.023 54.840 0.096 0.000 1.068 200 L CB 0.002 42.145 42.059 0.140 0.000 1.426 200 L HN 0.713 nan 8.230 nan 0.000 0.531 201 G N -0.554 108.291 108.800 0.075 0.000 2.510 201 G HA2 0.337 4.297 3.960 0.000 0.000 0.280 201 G HA3 0.337 4.297 3.960 0.000 0.000 0.280 201 G C 1.061 175.993 174.900 0.054 0.000 1.386 201 G CA 0.203 45.340 45.100 0.062 0.000 1.047 201 G HN 0.242 nan 8.290 nan 0.000 0.527 202 G N -1.203 107.626 108.800 0.049 0.000 2.476 202 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 202 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 202 G C 1.643 176.569 174.900 0.044 0.000 1.164 202 G CA 1.597 46.728 45.100 0.051 0.000 0.768 202 G HN 0.438 nan 8.290 nan 0.000 0.560 203 V N 1.425 121.361 119.914 0.037 0.000 2.427 203 V HA -0.014 4.106 4.120 0.000 0.000 0.248 203 V C 3.126 179.212 176.094 -0.014 0.000 1.051 203 V CA 1.798 64.106 62.300 0.014 0.000 1.048 203 V CB -1.024 30.819 31.823 0.032 0.000 0.666 203 V HN 0.445 nan 8.190 nan 0.000 0.456 204 G N 0.126 108.933 108.800 0.013 0.000 2.418 204 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 204 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 204 G C 1.585 176.466 174.900 -0.032 0.000 1.158 204 G CA 0.914 46.012 45.100 -0.003 0.000 0.771 204 G HN 0.472 nan 8.290 nan 0.000 0.545 205 L N 0.817 122.043 121.223 0.005 0.000 2.083 205 L HA -0.087 4.253 4.340 0.000 0.000 0.209 205 L C 3.162 180.034 176.870 0.005 0.000 1.083 205 L CA 1.191 56.042 54.840 0.018 0.000 0.752 205 L CB -0.345 41.746 42.059 0.055 0.000 0.899 205 L HN 0.167 nan 8.230 nan 0.000 0.433 206 S N -0.542 115.145 115.700 -0.021 0.000 2.383 206 S HA -0.125 4.345 4.470 0.000 0.000 0.227 206 S C 2.054 176.551 174.600 -0.172 0.000 1.026 206 S CA 1.118 59.265 58.200 -0.089 0.000 0.981 206 S CB -0.188 62.898 63.200 -0.191 0.000 0.818 206 S HN 0.166 nan 8.310 nan 0.000 0.472 207 V N 2.377 122.151 119.914 -0.233 0.000 2.261 207 V HA -0.173 3.947 4.120 0.000 0.000 0.246 207 V C 2.114 177.989 176.094 -0.365 0.000 1.047 207 V CA 1.544 63.589 62.300 -0.425 0.000 1.015 207 V CB -0.735 30.753 31.823 -0.558 0.000 0.642 207 V HN 0.441 nan 8.190 nan 0.000 0.446 208 I N -0.469 119.971 120.570 -0.218 0.000 2.151 208 I HA -0.379 3.791 4.170 0.000 0.000 0.243 208 I C 2.582 178.654 176.117 -0.075 0.000 1.080 208 I CA 2.127 63.349 61.300 -0.130 0.000 1.339 208 I CB -0.357 37.608 38.000 -0.058 0.000 1.039 208 I HN 0.304 nan 8.210 nan 0.000 0.409 209 M N 0.078 119.673 119.600 -0.008 0.000 2.149 209 M HA -0.144 4.336 4.480 0.000 0.000 0.261 209 M C 2.336 178.684 176.300 0.081 0.000 1.064 209 M CA 1.996 57.364 55.300 0.114 0.000 1.102 209 M CB -0.845 31.900 32.600 0.243 0.000 1.369 209 M HN 0.385 nan 8.290 nan 0.000 0.408 210 G N -0.539 108.173 108.800 -0.146 0.000 2.408 210 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 210 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 210 G C 1.480 176.176 174.900 -0.340 0.000 1.150 210 G CA 0.837 45.616 45.100 -0.534 0.000 0.776 210 G HN 0.470 nan 8.290 nan 0.000 0.542 211 C N 0.059 119.210 119.300 -0.249 0.000 2.446 211 C HA 0.100 4.560 4.460 0.000 0.000 0.277 211 C C 2.681 177.626 174.990 -0.074 0.000 1.275 211 C CA 1.027 59.951 59.018 -0.156 0.000 1.727 211 C CB -0.526 27.146 27.740 -0.112 0.000 2.010 211 C HN 0.520 nan 8.230 nan 0.000 0.486 212 K N 1.293 121.671 120.400 -0.037 0.000 2.097 212 K HA -0.121 4.199 4.320 0.000 0.000 0.206 212 K C 2.121 178.740 176.600 0.033 0.000 1.049 212 K CA 1.542 57.837 56.287 0.014 0.000 0.933 212 K CB -0.263 32.264 32.500 0.045 0.000 0.717 212 K HN 0.419 nan 8.250 nan 0.000 0.442 213 A N 1.027 123.871 122.820 0.040 0.000 1.898 213 A HA -0.052 4.268 4.320 0.000 0.000 0.216 213 A C 2.209 179.801 177.584 0.013 0.000 1.181 213 A CA 1.699 53.782 52.037 0.076 0.000 0.620 213 A CB -0.626 18.457 19.000 0.137 0.000 0.819 213 A HN 0.443 nan 8.150 nan 0.000 0.442 214 A N -1.678 121.107 122.820 -0.058 0.000 2.239 214 A HA 0.380 4.700 4.320 0.000 0.000 0.209 214 A C 1.747 179.318 177.584 -0.022 0.000 1.171 214 A CA 1.283 53.283 52.037 -0.063 0.000 0.768 214 A CB -1.053 17.868 19.000 -0.132 0.000 0.790 214 A HN 1.964 nan 8.150 nan 0.000 0.478 215 G N -1.879 106.920 108.800 -0.002 0.000 2.149 215 G HA2 0.119 4.079 3.960 0.000 0.000 0.235 215 G HA3 0.119 4.079 3.960 0.000 0.000 0.235 215 G C 0.362 175.276 174.900 0.023 0.000 1.018 215 G CA 0.254 45.363 45.100 0.016 0.000 0.728 215 G HN 1.597 nan 8.290 nan 0.000 0.508 216 A N -0.313 122.520 122.820 0.021 0.000 2.498 216 A HA 0.728 5.048 4.320 0.000 0.000 0.239 216 A C 1.644 179.253 177.584 0.042 0.000 1.068 216 A CA 1.089 53.154 52.037 0.047 0.000 0.766 216 A CB 0.497 19.528 19.000 0.051 0.000 1.003 216 A HN 1.815 nan 8.150 nan 0.000 0.497 217 A N 2.884 125.734 122.820 0.050 0.000 1.975 217 A HA 0.182 4.502 4.320 0.000 0.000 0.215 217 A C 1.138 178.741 177.584 0.031 0.000 1.170 217 A CA 0.723 52.783 52.037 0.037 0.000 0.656 217 A CB 0.075 19.097 19.000 0.036 0.000 0.821 217 A HN 0.776 nan 8.150 nan 0.000 0.449 218 R N -0.913 119.611 120.500 0.040 0.000 2.575 218 R HA 0.666 5.006 4.340 0.000 0.000 0.293 218 R C -1.699 174.619 176.300 0.030 0.000 0.983 218 R CA -0.304 55.812 56.100 0.026 0.000 0.887 218 R CB 1.801 32.114 30.300 0.022 0.000 1.184 218 R HN 0.187 nan 8.270 nan 0.000 0.445 219 I N 4.838 125.410 120.570 0.004 0.000 2.537 219 I HA 0.304 4.474 4.170 0.000 0.000 0.276 219 I C -0.354 175.734 176.117 -0.048 0.000 1.063 219 I CA -0.449 60.848 61.300 -0.005 0.000 1.144 219 I CB 1.334 39.325 38.000 -0.014 0.000 1.252 219 I HN 0.459 nan 8.210 nan 0.000 0.480 220 I N 5.244 125.777 120.570 -0.061 0.000 2.363 220 I HA 0.251 4.421 4.170 0.000 0.000 0.292 220 I C 1.084 177.086 176.117 -0.193 0.000 1.075 220 I CA -0.096 61.125 61.300 -0.131 0.000 1.333 220 I CB 0.673 38.591 38.000 -0.135 0.000 1.415 220 I HN 0.530 nan 8.210 nan 0.000 0.502 221 G N 5.903 114.562 108.800 -0.235 0.000 2.353 221 G HA2 0.513 4.473 3.960 0.000 0.000 0.284 221 G HA3 0.513 4.473 3.960 0.000 0.000 0.284 221 G C -0.587 174.104 174.900 -0.348 0.000 1.172 221 G CA -0.235 44.711 45.100 -0.258 0.000 0.854 221 G HN 0.381 nan 8.290 nan 0.000 0.485 222 V N 3.257 122.985 119.914 -0.309 0.000 2.531 222 V HA 0.607 4.727 4.120 0.000 0.000 0.301 222 V C -0.733 175.350 176.094 -0.018 0.000 1.034 222 V CA -0.679 61.454 62.300 -0.277 0.000 0.865 222 V CB 1.802 33.245 31.823 -0.634 0.000 0.995 222 V HN 0.862 nan 8.190 nan 0.000 0.424 223 D N 2.608 123.112 120.400 0.173 0.000 2.706 223 D HA 0.264 4.904 4.640 0.000 0.000 0.227 223 D C 0.463 176.933 176.300 0.283 0.000 1.233 223 D CA -0.436 53.718 54.000 0.256 0.000 0.768 223 D CB 2.330 43.315 40.800 0.309 0.000 1.490 223 D HN 0.494 nan 8.370 nan 0.000 0.458 224 I N -0.333 120.337 120.570 0.166 0.000 3.251 224 I HA 0.177 4.347 4.170 0.000 0.000 0.277 224 I C 0.551 176.677 176.117 0.014 0.000 1.268 224 I CA 0.125 61.492 61.300 0.112 0.000 1.449 224 I CB -0.143 37.911 38.000 0.091 0.000 1.083 224 I HN -0.026 nan 8.210 nan 0.000 0.464 225 N N 2.622 121.305 118.700 -0.027 0.000 2.527 225 N HA 0.154 4.894 4.740 0.000 0.000 0.236 225 N C 0.720 175.984 175.510 -0.411 0.000 0.999 225 N CA -0.285 52.685 53.050 -0.134 0.000 0.935 225 N CB 0.861 39.314 38.487 -0.057 0.000 1.132 225 N HN 0.147 nan 8.380 nan 0.000 0.511 226 K N 1.594 121.650 120.400 -0.573 0.000 2.211 226 K HA -0.124 4.196 4.320 0.000 0.000 0.204 226 K C 0.068 176.246 176.600 -0.703 0.000 1.047 226 K CA 0.997 56.656 56.287 -1.047 0.000 0.935 226 K CB 0.198 32.377 32.500 -0.535 0.000 0.728 226 K HN 0.523 nan 8.250 nan 0.000 0.452 227 D N 1.134 121.332 120.400 -0.336 0.000 2.351 227 D HA -0.095 4.545 4.640 0.000 0.000 0.216 227 D C 1.331 177.582 176.300 -0.082 0.000 0.968 227 D CA 0.888 54.794 54.000 -0.158 0.000 0.899 227 D CB 0.120 40.868 40.800 -0.087 0.000 0.907 227 D HN 0.127 nan 8.370 nan 0.000 0.514 228 K N -0.160 120.186 120.400 -0.091 0.000 2.393 228 K HA 0.063 4.383 4.320 0.000 0.000 0.193 228 K C 1.465 178.234 176.600 0.283 0.000 1.026 228 K CA -0.084 56.258 56.287 0.091 0.000 1.064 228 K CB 0.062 32.638 32.500 0.128 0.000 0.833 228 K HN 0.135 nan 8.250 nan 0.000 0.521 229 F N 1.516 121.477 119.950 0.018 0.000 2.186 229 F HA -0.006 4.521 4.527 0.000 0.000 0.299 229 F C 2.425 178.234 175.800 0.015 0.000 1.090 229 F CA 0.285 58.293 58.000 0.015 0.000 1.307 229 F CB -1.322 37.687 39.000 0.016 0.000 1.019 229 F HN -0.032 nan 8.300 nan 0.000 0.489 230 A N 0.029 122.971 122.820 0.204 0.000 1.877 230 A HA -0.230 4.090 4.320 0.000 0.000 0.216 230 A C 2.300 179.940 177.584 0.093 0.000 1.186 230 A CA 1.874 53.982 52.037 0.118 0.000 0.620 230 A CB -0.754 18.292 19.000 0.077 0.000 0.822 230 A HN 0.278 nan 8.150 nan 0.000 0.443 231 K N -0.461 119.994 120.400 0.091 0.000 2.147 231 K HA -0.010 4.310 4.320 0.000 0.000 0.205 231 K C 2.132 178.777 176.600 0.076 0.000 1.049 231 K CA 1.052 57.384 56.287 0.075 0.000 0.936 231 K CB -0.287 32.256 32.500 0.071 0.000 0.722 231 K HN 0.431 nan 8.250 nan 0.000 0.446 232 A N 1.502 124.378 122.820 0.093 0.000 1.845 232 A HA -0.212 4.108 4.320 0.000 0.000 0.215 232 A C 1.815 179.421 177.584 0.036 0.000 1.195 232 A CA 1.768 53.843 52.037 0.063 0.000 0.616 232 A CB -0.406 18.632 19.000 0.064 0.000 0.832 232 A HN 0.231 nan 8.150 nan 0.000 0.443 233 K N -0.487 119.936 120.400 0.038 0.000 2.097 233 K HA -0.196 4.124 4.320 0.000 0.000 0.206 233 K C 2.076 178.696 176.600 0.033 0.000 1.049 233 K CA 1.409 57.709 56.287 0.023 0.000 0.933 233 K CB -0.228 32.289 32.500 0.028 0.000 0.717 233 K HN 0.718 nan 8.250 nan 0.000 0.442 234 E N 1.308 121.535 120.200 0.045 0.000 2.118 234 E HA -0.172 4.178 4.350 0.000 0.000 0.195 234 E C 1.675 178.305 176.600 0.050 0.000 0.992 234 E CA 1.545 57.972 56.400 0.045 0.000 0.804 234 E CB 0.142 29.871 29.700 0.048 0.000 0.741 234 E HN 0.242 nan 8.360 nan 0.000 0.458 235 V N -3.859 116.087 119.914 0.053 0.000 3.649 235 V HA 0.447 4.567 4.120 0.000 0.000 0.275 235 V C 1.119 177.246 176.094 0.054 0.000 1.281 235 V CA 0.715 63.054 62.300 0.064 0.000 1.143 235 V CB 0.490 32.357 31.823 0.074 0.000 0.892 235 V HN 0.346 nan 8.190 nan 0.000 0.441 236 G N -0.380 108.441 108.800 0.035 0.000 3.110 236 G HA2 0.078 4.038 3.960 0.000 0.000 0.205 236 G HA3 0.078 4.038 3.960 0.000 0.000 0.205 236 G C 0.567 175.469 174.900 0.003 0.000 1.019 236 G CA -0.008 45.106 45.100 0.024 0.000 0.826 236 G HN 1.388 nan 8.290 nan 0.000 0.481 237 A N 1.619 124.434 122.820 -0.009 0.000 2.573 237 A HA 0.461 4.781 4.320 0.000 0.000 0.250 237 A C 1.762 179.326 177.584 -0.034 0.000 1.049 237 A CA 1.894 53.909 52.037 -0.037 0.000 0.767 237 A CB 0.015 18.979 19.000 -0.061 0.000 0.965 237 A HN 1.430 nan 8.150 nan 0.000 0.514 238 T N 0.444 114.976 114.554 -0.037 0.000 2.978 238 T HA 0.156 4.506 4.350 0.000 0.000 0.262 238 T C 0.475 175.147 174.700 -0.047 0.000 1.063 238 T CA 1.317 63.401 62.100 -0.028 0.000 1.140 238 T CB -0.141 68.717 68.868 -0.017 0.000 0.886 238 T HN 0.751 nan 8.240 nan 0.000 0.470 239 E N -1.328 118.821 120.200 -0.085 0.000 2.433 239 E HA 0.655 5.005 4.350 0.000 0.000 0.278 239 E C -1.789 174.670 176.600 -0.235 0.000 0.976 239 E CA -1.068 55.258 56.400 -0.122 0.000 0.793 239 E CB 2.288 31.930 29.700 -0.097 0.000 1.311 239 E HN 0.109 nan 8.360 nan 0.000 0.460 240 C N 1.203 120.296 119.300 -0.345 0.000 2.609 240 C HA 0.623 5.083 4.460 0.000 0.000 0.313 240 C C -0.980 173.662 174.990 -0.579 0.000 1.175 240 C CA -0.506 58.072 59.018 -0.733 0.000 1.434 240 C CB 1.299 28.170 27.740 -1.448 0.000 2.005 240 C HN 0.450 nan 8.230 nan 0.000 0.471 241 V N 3.912 123.535 119.914 -0.485 0.000 2.483 241 V HA 0.425 4.545 4.120 0.000 0.000 0.297 241 V C -0.469 175.683 176.094 0.097 0.000 1.027 241 V CA -0.382 61.846 62.300 -0.120 0.000 0.855 241 V CB 1.760 33.476 31.823 -0.179 0.000 0.995 241 V HN 0.823 nan 8.190 nan 0.000 0.424 242 N N 6.821 125.751 118.700 0.383 0.000 2.462 242 N HA 0.382 5.122 4.740 0.000 0.000 0.242 242 N C -1.808 173.907 175.510 0.341 0.000 1.010 242 N CA -2.250 51.049 53.050 0.415 0.000 0.939 242 N CB 2.015 40.745 38.487 0.405 0.000 1.127 242 N HN 0.192 nan 8.380 nan 0.000 0.509 243 P HA -0.165 nan 4.420 nan 0.000 0.219 243 P C 0.456 177.900 177.300 0.240 0.000 1.144 243 P CA 1.413 64.627 63.100 0.190 0.000 0.806 243 P CB 0.250 32.027 31.700 0.128 0.000 0.771 244 Q N -1.326 118.594 119.800 0.200 0.000 2.435 244 Q HA -0.066 4.274 4.340 0.000 0.000 0.207 244 Q C 0.812 176.889 176.000 0.127 0.000 0.956 244 Q CA 0.657 56.544 55.803 0.141 0.000 0.917 244 Q CB -0.221 28.574 28.738 0.095 0.000 0.997 244 Q HN 0.324 nan 8.270 nan 0.000 0.497 245 D N -0.701 119.804 120.400 0.174 0.000 2.350 245 D HA 0.012 4.652 4.640 0.000 0.000 0.213 245 D C -0.520 175.687 176.300 -0.155 0.000 1.031 245 D CA 0.541 54.539 54.000 -0.003 0.000 0.861 245 D CB 0.296 41.053 40.800 -0.072 0.000 0.926 245 D HN 0.139 nan 8.370 nan 0.000 0.520 246 Y N 0.128 120.452 120.300 0.039 0.000 2.446 246 Y HA 0.325 4.875 4.550 0.000 0.000 0.338 246 Y C 1.519 177.435 175.900 0.028 0.000 1.055 246 Y CA -0.784 57.335 58.100 0.032 0.000 1.101 246 Y CB 1.790 40.269 38.460 0.033 0.000 1.221 246 Y HN -0.410 nan 8.280 nan 0.000 0.460 247 K N 1.026 121.521 120.400 0.158 0.000 2.202 247 K HA 0.047 4.367 4.320 0.000 0.000 0.201 247 K C 0.040 176.701 176.600 0.103 0.000 1.051 247 K CA 0.389 56.735 56.287 0.098 0.000 0.977 247 K CB 0.238 32.773 32.500 0.057 0.000 0.792 247 K HN 0.561 nan 8.250 nan 0.000 0.469 248 K N 1.994 122.472 120.400 0.129 0.000 2.154 248 K HA 0.257 4.577 4.320 0.000 0.000 0.264 248 K C -2.759 173.885 176.600 0.074 0.000 1.008 248 K CA -2.003 54.337 56.287 0.089 0.000 0.937 248 K CB 0.168 32.719 32.500 0.084 0.000 1.002 248 K HN -0.298 nan 8.250 nan 0.000 0.469 249 P HA -0.090 nan 4.420 nan 0.000 0.266 249 P C 0.490 177.785 177.300 -0.009 0.000 1.193 249 P CA -0.176 62.935 63.100 0.019 0.000 0.770 249 P CB 0.320 32.023 31.700 0.005 0.000 0.836 250 I N 2.286 122.852 120.570 -0.007 0.000 2.286 250 I HA -0.246 3.924 4.170 0.000 0.000 0.248 250 I C 2.101 178.204 176.117 -0.024 0.000 1.115 250 I CA 1.539 62.815 61.300 -0.041 0.000 1.392 250 I CB -0.646 37.375 38.000 0.036 0.000 1.065 250 I HN 0.396 nan 8.210 nan 0.000 0.418 251 Q N -0.072 119.730 119.800 0.003 0.000 2.167 251 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 251 Q C 1.988 177.968 176.000 -0.033 0.000 0.970 251 Q CA 1.748 57.549 55.803 -0.004 0.000 0.855 251 Q CB -0.834 27.883 28.738 -0.036 0.000 0.911 251 Q HN 0.655 nan 8.270 nan 0.000 0.438 252 E N 0.758 120.936 120.200 -0.037 0.000 2.072 252 E HA -0.121 4.229 4.350 0.000 0.000 0.191 252 E C 2.106 178.679 176.600 -0.045 0.000 0.985 252 E CA 1.246 57.626 56.400 -0.034 0.000 0.801 252 E CB 0.240 29.930 29.700 -0.018 0.000 0.750 252 E HN 0.233 nan 8.360 nan 0.000 0.452 253 V N 1.251 121.116 119.914 -0.082 0.000 2.358 253 V HA -0.249 3.871 4.120 0.000 0.000 0.246 253 V C 2.352 178.374 176.094 -0.119 0.000 1.047 253 V CA 1.346 63.565 62.300 -0.135 0.000 1.035 253 V CB -0.390 31.199 31.823 -0.390 0.000 0.658 253 V HN 0.348 nan 8.190 nan 0.000 0.452 254 L N -0.536 120.623 121.223 -0.107 0.000 2.156 254 L HA -0.116 4.224 4.340 0.000 0.000 0.208 254 L C 2.597 179.438 176.870 -0.049 0.000 1.095 254 L CA 1.557 56.352 54.840 -0.075 0.000 0.770 254 L CB -0.916 41.126 42.059 -0.028 0.000 0.914 254 L HN 0.356 nan 8.230 nan 0.000 0.439 255 T N -0.675 113.851 114.554 -0.046 0.000 2.701 255 T HA -0.236 4.114 4.350 0.000 0.000 0.263 255 T C 1.769 176.445 174.700 -0.039 0.000 1.040 255 T CA 1.626 63.696 62.100 -0.048 0.000 1.147 255 T CB -0.077 68.758 68.868 -0.054 0.000 0.865 255 T HN 0.376 nan 8.240 nan 0.000 0.426 256 E N 0.613 120.795 120.200 -0.031 0.000 2.058 256 E HA -0.160 4.190 4.350 0.000 0.000 0.194 256 E C 2.229 178.820 176.600 -0.014 0.000 0.997 256 E CA 1.194 57.583 56.400 -0.018 0.000 0.801 256 E CB -0.214 29.483 29.700 -0.006 0.000 0.746 256 E HN 0.450 nan 8.360 nan 0.000 0.450 257 M N 0.624 120.212 119.600 -0.021 0.000 2.149 257 M HA -0.137 4.343 4.480 0.000 0.000 0.261 257 M C 2.104 178.396 176.300 -0.015 0.000 1.064 257 M CA 1.835 57.125 55.300 -0.017 0.000 1.102 257 M CB -0.025 32.555 32.600 -0.034 0.000 1.369 257 M HN 0.143 nan 8.290 nan 0.000 0.408 258 S N -1.052 114.636 115.700 -0.020 0.000 2.634 258 S HA 0.155 4.625 4.470 0.000 0.000 0.221 258 S C 0.157 174.751 174.600 -0.010 0.000 0.952 258 S CA -0.283 57.910 58.200 -0.013 0.000 0.930 258 S CB -0.788 62.400 63.200 -0.019 0.000 0.780 258 S HN 0.567 nan 8.310 nan 0.000 0.498 259 N N 1.208 119.901 118.700 -0.011 0.000 2.714 259 N HA -0.140 4.600 4.740 0.000 0.000 0.252 259 N C 0.626 176.125 175.510 -0.017 0.000 1.014 259 N CA 0.655 53.700 53.050 -0.009 0.000 0.735 259 N CB -1.397 37.091 38.487 0.001 0.000 0.924 259 N HN 0.854 nan 8.380 nan 0.000 0.540 260 G N -2.126 106.653 108.800 -0.035 0.000 2.227 260 G HA2 0.384 4.344 3.960 0.000 0.000 0.168 260 G HA3 0.384 4.344 3.960 0.000 0.000 0.168 260 G C 0.343 175.186 174.900 -0.094 0.000 1.006 260 G CA 0.027 45.093 45.100 -0.057 0.000 0.684 260 G HN 1.371 nan 8.290 nan 0.000 0.489 261 G N -1.684 107.066 108.800 -0.083 0.000 2.592 261 G HA2 0.481 4.442 3.960 0.000 0.000 0.685 261 G HA3 0.481 4.442 3.960 0.000 0.000 0.685 261 G C 0.050 174.893 174.900 -0.096 0.000 1.278 261 G CA 0.131 45.165 45.100 -0.111 0.000 0.822 261 G HN 1.886 nan 8.290 nan 0.000 0.652 262 V N -0.790 119.076 119.914 -0.079 0.000 3.214 262 V HA 0.607 4.727 4.120 0.000 0.000 0.306 262 V C 1.080 177.108 176.094 -0.109 0.000 1.078 262 V CA 0.687 62.959 62.300 -0.047 0.000 1.077 262 V CB 1.469 33.297 31.823 0.007 0.000 1.121 262 V HN 0.731 nan 8.190 nan 0.000 0.468 263 D N 0.331 120.678 120.400 -0.089 0.000 2.162 263 D HA 0.119 4.759 4.640 0.000 0.000 0.205 263 D C -0.162 175.693 176.300 -0.742 0.000 0.964 263 D CA 1.801 55.601 54.000 -0.333 0.000 0.847 263 D CB 0.190 40.859 40.800 -0.219 0.000 0.988 263 D HN 0.551 nan 8.370 nan 0.000 0.480 264 F N 0.173 120.119 119.950 -0.007 0.000 2.557 264 F HA 0.231 4.758 4.527 0.000 0.000 0.316 264 F C -0.109 175.599 175.800 -0.154 0.000 1.141 264 F CA -1.027 56.890 58.000 -0.138 0.000 0.922 264 F CB 2.094 41.036 39.000 -0.097 0.000 1.194 264 F HN -0.315 nan 8.300 nan 0.000 0.443 265 S N 1.964 117.572 115.700 -0.154 0.000 2.513 265 S HA 0.883 5.353 4.470 0.000 0.000 0.299 265 S C -1.357 173.098 174.600 -0.242 0.000 1.087 265 S CA -0.637 57.569 58.200 0.011 0.000 1.012 265 S CB 1.469 64.734 63.200 0.109 0.000 1.044 265 S HN 0.325 nan 8.310 nan 0.000 0.485 266 F N 0.706 120.810 119.950 0.257 0.000 2.556 266 F HA 0.573 5.100 4.527 0.000 0.000 0.314 266 F C 0.211 176.161 175.800 0.249 0.000 1.106 266 F CA -0.747 57.369 58.000 0.194 0.000 0.911 266 F CB 1.823 40.897 39.000 0.124 0.000 1.190 266 F HN 0.585 nan 8.300 nan 0.000 0.448 267 E N 2.049 122.433 120.200 0.307 0.000 2.151 267 E HA 0.474 4.824 4.350 0.000 0.000 0.275 267 E C -0.471 176.255 176.600 0.211 0.000 0.936 267 E CA -0.126 56.403 56.400 0.215 0.000 0.777 267 E CB 1.983 31.729 29.700 0.078 0.000 1.108 267 E HN 0.543 nan 8.360 nan 0.000 0.401 268 V N 5.280 125.319 119.914 0.207 0.000 3.502 268 V HA 0.070 4.190 4.120 0.000 0.000 0.288 268 V C 1.624 177.795 176.094 0.128 0.000 1.461 268 V CA 0.076 62.468 62.300 0.152 0.000 1.029 268 V CB -0.056 31.846 31.823 0.132 0.000 0.843 268 V HN 0.611 nan 8.190 nan 0.000 0.438 269 I N 1.300 121.952 120.570 0.137 0.000 2.400 269 I HA 0.275 4.445 4.170 0.000 0.000 0.248 269 I C 1.952 178.134 176.117 0.109 0.000 1.109 269 I CA 1.449 62.821 61.300 0.120 0.000 1.425 269 I CB -0.243 37.833 38.000 0.125 0.000 1.094 269 I HN 0.432 nan 8.210 nan 0.000 0.425 270 G N 1.099 109.957 108.800 0.096 0.000 2.168 270 G HA2 -0.166 3.794 3.960 0.000 0.000 0.197 270 G HA3 -0.166 3.794 3.960 0.000 0.000 0.197 270 G C 0.170 175.106 174.900 0.060 0.000 0.997 270 G CA -0.653 44.494 45.100 0.078 0.000 0.658 270 G HN 0.140 nan 8.290 nan 0.000 0.513 271 R N 0.399 120.937 120.500 0.063 0.000 2.340 271 R HA 0.448 4.788 4.340 0.000 0.000 0.300 271 R C 1.655 177.977 176.300 0.036 0.000 1.069 271 R CA -0.436 55.694 56.100 0.049 0.000 0.984 271 R CB 0.780 31.114 30.300 0.057 0.000 1.003 271 R HN 0.259 nan 8.270 nan 0.000 0.459 272 L N 1.900 123.142 121.223 0.032 0.000 2.083 272 L HA -0.251 4.089 4.340 0.000 0.000 0.209 272 L C 1.929 178.819 176.870 0.033 0.000 1.083 272 L CA 1.446 56.307 54.840 0.035 0.000 0.752 272 L CB -0.390 41.685 42.059 0.027 0.000 0.899 272 L HN 0.652 nan 8.230 nan 0.000 0.433 273 D N -0.868 119.543 120.400 0.018 0.000 2.103 273 D HA -0.181 4.459 4.640 0.000 0.000 0.199 273 D C 1.923 178.199 176.300 -0.041 0.000 0.978 273 D CA 1.898 55.898 54.000 -0.001 0.000 0.829 273 D CB -0.919 39.886 40.800 0.009 0.000 0.981 273 D HN 0.323 nan 8.370 nan 0.000 0.464 274 T N -2.055 112.470 114.554 -0.049 0.000 3.035 274 T HA 0.029 4.379 4.350 0.000 0.000 0.268 274 T C 2.141 176.685 174.700 -0.260 0.000 1.109 274 T CA 0.546 62.549 62.100 -0.162 0.000 1.119 274 T CB -0.376 68.449 68.868 -0.072 0.000 0.900 274 T HN 0.052 nan 8.240 nan 0.000 0.503 275 M N 0.697 120.249 119.600 -0.080 0.000 2.132 275 M HA -0.022 4.458 4.480 0.000 0.000 0.263 275 M C 2.339 178.633 176.300 -0.010 0.000 1.065 275 M CA 1.275 56.597 55.300 0.037 0.000 1.122 275 M CB -0.287 32.427 32.600 0.190 0.000 1.365 275 M HN 0.162 nan 8.290 nan 0.000 0.411 276 V N -0.573 119.308 119.914 -0.055 0.000 2.453 276 V HA -0.199 3.921 4.120 0.000 0.000 0.247 276 V C 2.223 178.154 176.094 -0.273 0.000 1.048 276 V CA 1.867 64.055 62.300 -0.186 0.000 1.049 276 V CB -0.805 30.961 31.823 -0.095 0.000 0.672 276 V HN 0.486 nan 8.190 nan 0.000 0.457 277 T N 0.516 114.916 114.554 -0.256 0.000 2.643 277 T HA -0.176 4.174 4.350 0.000 0.000 0.264 277 T C 2.132 176.599 174.700 -0.389 0.000 1.045 277 T CA 1.798 63.733 62.100 -0.275 0.000 1.155 277 T CB -0.470 68.250 68.868 -0.246 0.000 0.863 277 T HN 0.558 nan 8.240 nan 0.000 0.420 278 A N 1.410 123.815 122.820 -0.692 0.000 1.884 278 A HA -0.139 4.181 4.320 0.000 0.000 0.219 278 A C 2.264 179.658 177.584 -0.318 0.000 1.197 278 A CA 1.936 53.593 52.037 -0.634 0.000 0.637 278 A CB -1.061 17.565 19.000 -0.624 0.000 0.827 278 A HN 0.436 nan 8.150 nan 0.000 0.450 279 L N 0.062 121.032 121.223 -0.420 0.000 1.989 279 L HA -0.150 4.190 4.340 0.000 0.000 0.211 279 L C 2.557 179.186 176.870 -0.402 0.000 1.071 279 L CA 2.805 57.316 54.840 -0.549 0.000 0.749 279 L CB -0.765 40.669 42.059 -1.041 0.000 0.890 279 L HN 0.318 nan 8.230 nan 0.000 0.431 280 S N -0.772 114.722 115.700 -0.342 0.000 2.368 280 S HA -0.243 4.227 4.470 0.000 0.000 0.225 280 S C 2.151 176.642 174.600 -0.182 0.000 1.030 280 S CA 1.409 59.462 58.200 -0.245 0.000 0.999 280 S CB -1.119 61.965 63.200 -0.194 0.000 0.844 280 S HN 0.837 nan 8.310 nan 0.000 0.459 281 C N 2.180 121.399 119.300 -0.135 0.000 2.430 281 C HA 0.157 4.617 4.460 0.000 0.000 0.288 281 C C 1.521 176.457 174.990 -0.089 0.000 1.448 281 C CA -1.211 57.768 59.018 -0.066 0.000 1.784 281 C CB -2.551 25.221 27.740 0.053 0.000 1.776 281 C HN 0.676 nan 8.230 nan 0.000 0.547 282 C N 0.552 119.764 119.300 -0.146 0.000 2.401 282 C HA 0.459 4.919 4.460 0.000 0.000 0.365 282 C C 0.533 175.370 174.990 -0.254 0.000 1.250 282 C CA -0.819 58.088 59.018 -0.185 0.000 2.131 282 C CB 0.223 27.839 27.740 -0.207 0.000 2.445 282 C HN 0.645 nan 8.230 nan 0.000 0.550 283 Q N 2.015 121.621 119.800 -0.324 0.000 2.485 283 Q HA -0.097 4.243 4.340 0.000 0.000 0.348 283 Q C 1.490 177.218 176.000 -0.453 0.000 1.097 283 Q CA 1.341 56.869 55.803 -0.459 0.000 1.079 283 Q CB 0.570 28.818 28.738 -0.817 0.000 1.108 283 Q HN 1.043 nan 8.270 nan 0.000 0.400 284 E N 2.989 122.984 120.200 -0.342 0.000 2.204 284 E HA -0.186 4.164 4.350 0.000 0.000 0.195 284 E C 1.133 177.584 176.600 -0.248 0.000 0.990 284 E CA 1.335 57.580 56.400 -0.258 0.000 0.821 284 E CB -0.048 29.542 29.700 -0.183 0.000 0.750 284 E HN 0.582 nan 8.360 nan 0.000 0.477 285 A N 0.467 123.095 122.820 -0.320 0.000 2.044 285 A HA 0.045 4.365 4.320 0.000 0.000 0.213 285 A C 0.965 178.494 177.584 -0.092 0.000 1.169 285 A CA 0.689 52.622 52.037 -0.173 0.000 0.724 285 A CB -0.210 18.755 19.000 -0.058 0.000 0.840 285 A HN 0.571 nan 8.150 nan 0.000 0.463 286 Y N -3.316 116.919 120.300 -0.108 0.000 2.863 286 Y HA 0.538 5.088 4.550 -0.000 0.000 0.254 286 Y C 0.444 176.224 175.900 -0.200 0.000 1.124 286 Y CA -1.289 56.735 58.100 -0.126 0.000 1.203 286 Y CB -0.781 37.612 38.460 -0.111 0.000 1.269 286 Y HN 0.085 nan 8.280 nan 0.000 0.586 287 G N 0.936 109.544 108.800 -0.320 0.000 2.539 287 G HA2 0.504 4.464 3.960 0.000 0.000 0.258 287 G HA3 0.504 4.464 3.960 0.000 0.000 0.258 287 G C -1.108 173.651 174.900 -0.234 0.000 1.202 287 G CA -0.392 44.518 45.100 -0.315 0.000 0.851 287 G HN 0.134 nan 8.290 nan 0.000 0.556 288 V N 0.300 120.048 119.914 -0.276 0.000 2.577 288 V HA 0.567 4.687 4.120 0.000 0.000 0.303 288 V C -0.103 175.920 176.094 -0.119 0.000 1.042 288 V CA -0.755 61.477 62.300 -0.113 0.000 0.872 288 V CB 1.753 33.613 31.823 0.061 0.000 0.998 288 V HN 0.796 nan 8.190 nan 0.000 0.423 289 S N 3.760 119.411 115.700 -0.081 0.000 2.473 289 S HA 0.781 5.251 4.470 0.000 0.000 0.307 289 S C -0.890 173.746 174.600 0.060 0.000 1.094 289 S CA -0.432 57.711 58.200 -0.095 0.000 1.070 289 S CB 1.530 64.618 63.200 -0.186 0.000 1.019 289 S HN 0.483 nan 8.310 nan 0.000 0.480 290 V N 6.331 126.190 119.914 -0.092 0.000 2.459 290 V HA 0.492 4.612 4.120 0.000 0.000 0.295 290 V C -0.136 176.031 176.094 0.122 0.000 1.029 290 V CA -0.684 61.625 62.300 0.015 0.000 0.874 290 V CB 1.589 33.388 31.823 -0.039 0.000 0.985 290 V HN 0.836 nan 8.190 nan 0.000 0.438 291 I N 4.962 125.580 120.570 0.080 0.000 2.291 291 I HA 0.160 4.330 4.170 0.000 0.000 0.292 291 I C 0.899 177.042 176.117 0.044 0.000 1.064 291 I CA -0.010 61.317 61.300 0.046 0.000 1.269 291 I CB 1.579 39.519 38.000 -0.101 0.000 1.418 291 I HN 0.463 nan 8.210 nan 0.000 0.485 292 V N 5.659 125.631 119.914 0.097 0.000 2.878 292 V HA 0.235 4.355 4.120 0.000 0.000 0.250 292 V C 0.830 176.962 176.094 0.065 0.000 1.075 292 V CA 0.547 62.899 62.300 0.087 0.000 1.096 292 V CB -0.280 31.615 31.823 0.120 0.000 0.724 292 V HN 0.791 nan 8.190 nan 0.000 0.467 293 A N -0.551 122.307 122.820 0.062 0.000 2.589 293 A HA 0.754 5.074 4.320 0.000 0.000 0.296 293 A C -1.595 176.014 177.584 0.042 0.000 1.062 293 A CA -0.347 51.726 52.037 0.061 0.000 0.686 293 A CB 2.353 21.409 19.000 0.093 0.000 1.282 293 A HN 0.343 nan 8.150 nan 0.000 0.404 294 V N 2.144 122.075 119.914 0.029 0.000 2.655 294 V HA 0.647 4.767 4.120 0.000 0.000 0.301 294 V C 0.124 176.215 176.094 -0.006 0.000 1.082 294 V CA 0.295 62.596 62.300 0.002 0.000 0.899 294 V CB 1.853 33.650 31.823 -0.043 0.000 1.014 294 V HN 1.715 nan 8.190 nan 0.000 0.429 295 T N 5.021 119.565 114.554 -0.017 0.000 2.871 295 T HA 0.210 4.560 4.350 0.000 0.000 0.296 295 T C -1.487 173.116 174.700 -0.161 0.000 0.998 295 T CA -0.200 61.826 62.100 -0.123 0.000 1.162 295 T CB 0.904 69.710 68.868 -0.103 0.000 0.947 295 T HN 0.611 nan 8.240 nan 0.000 0.536 296 P HA -0.119 nan 4.420 nan 0.000 0.217 296 P C 0.515 177.748 177.300 -0.111 0.000 1.148 296 P CA 1.211 64.221 63.100 -0.150 0.000 0.834 296 P CB -0.134 31.463 31.700 -0.171 0.000 0.783 297 D N -0.310 120.010 120.400 -0.133 0.000 2.545 297 D HA 0.008 4.648 4.640 0.000 0.000 0.227 297 D C -0.510 175.756 176.300 -0.057 0.000 1.150 297 D CA -0.084 53.869 54.000 -0.079 0.000 1.046 297 D CB -0.896 39.862 40.800 -0.070 0.000 1.098 297 D HN -0.045 nan 8.370 nan 0.000 0.502 298 S N 2.069 117.740 115.700 -0.048 0.000 2.711 298 S HA -0.027 4.443 4.470 0.000 0.000 0.320 298 S C 0.225 174.808 174.600 -0.028 0.000 1.240 298 S CA 0.127 58.304 58.200 -0.038 0.000 1.034 298 S CB 0.436 63.617 63.200 -0.031 0.000 0.741 298 S HN 0.512 nan 8.310 nan 0.000 0.496 299 Q N 1.647 121.432 119.800 -0.025 0.000 2.403 299 Q HA 0.279 4.619 4.340 0.000 0.000 0.267 299 Q C -0.924 175.067 176.000 -0.015 0.000 0.991 299 Q CA -0.329 55.465 55.803 -0.016 0.000 0.906 299 Q CB 1.465 30.197 28.738 -0.011 0.000 1.422 299 Q HN 0.770 nan 8.270 nan 0.000 0.400 300 N N 1.813 120.508 118.700 -0.009 0.000 2.529 300 N HA 0.395 5.135 4.740 0.000 0.000 0.278 300 N C -0.157 175.357 175.510 0.007 0.000 1.146 300 N CA -0.381 52.665 53.050 -0.006 0.000 0.980 300 N CB 0.872 39.357 38.487 -0.004 0.000 1.124 300 N HN 0.271 nan 8.380 nan 0.000 0.458 301 L N -0.410 120.824 121.223 0.018 0.000 2.379 301 L HA 0.570 4.910 4.340 0.000 0.000 0.269 301 L C 0.273 177.175 176.870 0.054 0.000 1.084 301 L CA -0.408 54.460 54.840 0.046 0.000 0.802 301 L CB 1.396 43.508 42.059 0.088 0.000 1.175 301 L HN 0.255 nan 8.230 nan 0.000 0.448 302 S N 4.197 119.926 115.700 0.049 0.000 2.433 302 S HA 0.808 5.278 4.470 0.000 0.000 0.310 302 S C -0.504 174.122 174.600 0.044 0.000 1.097 302 S CA -0.731 57.492 58.200 0.039 0.000 1.103 302 S CB 0.417 63.629 63.200 0.020 0.000 0.992 302 S HN 0.890 nan 8.310 nan 0.000 0.469 303 M N 4.881 124.513 119.600 0.054 0.000 2.470 303 M HA 0.479 4.959 4.480 0.000 0.000 0.285 303 M C -2.035 174.274 176.300 0.014 0.000 1.213 303 M CA -0.531 54.788 55.300 0.032 0.000 0.901 303 M CB 1.949 34.602 32.600 0.089 0.000 1.718 303 M HN 0.620 nan 8.290 nan 0.000 0.469 304 N N 5.568 124.252 118.700 -0.027 0.000 2.414 304 N HA 0.356 5.096 4.740 0.000 0.000 0.256 304 N C -2.015 173.474 175.510 -0.034 0.000 1.029 304 N CA -1.375 51.658 53.050 -0.027 0.000 0.948 304 N CB 1.453 39.915 38.487 -0.041 0.000 1.102 304 N HN 0.459 nan 8.380 nan 0.000 0.496 305 P HA -0.161 nan 4.420 nan 0.000 0.226 305 P C 1.298 178.582 177.300 -0.028 0.000 1.146 305 P CA 0.755 63.853 63.100 -0.003 0.000 0.773 305 P CB 0.362 32.070 31.700 0.012 0.000 0.772 306 M N -0.542 119.034 119.600 -0.040 0.000 2.279 306 M HA -0.063 4.417 4.480 0.000 0.000 0.264 306 M C 2.016 178.271 176.300 -0.074 0.000 1.062 306 M CA 1.407 56.678 55.300 -0.049 0.000 1.099 306 M CB -0.759 31.813 32.600 -0.047 0.000 1.394 306 M HN -0.178 nan 8.290 nan 0.000 0.426 307 L N -0.897 120.266 121.223 -0.100 0.000 2.265 307 L HA -0.200 4.140 4.340 0.000 0.000 0.215 307 L C 1.867 178.649 176.870 -0.146 0.000 1.117 307 L CA 0.876 55.626 54.840 -0.150 0.000 0.782 307 L CB -0.490 41.438 42.059 -0.218 0.000 0.914 307 L HN 0.394 nan 8.230 nan 0.000 0.441 308 L N -1.693 119.473 121.223 -0.095 0.000 2.357 308 L HA -0.063 4.277 4.340 0.000 0.000 0.211 308 L C 2.260 179.105 176.870 -0.043 0.000 1.075 308 L CA 0.041 54.845 54.840 -0.061 0.000 0.830 308 L CB -0.090 41.966 42.059 -0.004 0.000 0.996 308 L HN 0.150 nan 8.230 nan 0.000 0.467 309 L N 0.311 121.512 121.223 -0.038 0.000 2.127 309 L HA -0.211 4.129 4.340 0.000 0.000 0.211 309 L C 2.704 179.552 176.870 -0.037 0.000 1.089 309 L CA 2.039 56.862 54.840 -0.029 0.000 0.757 309 L CB -0.339 41.705 42.059 -0.025 0.000 0.899 309 L HN 0.339 nan 8.230 nan 0.000 0.434 310 S N -1.506 114.161 115.700 -0.056 0.000 2.447 310 S HA 0.111 4.581 4.470 0.000 0.000 0.233 310 S C 1.583 176.147 174.600 -0.060 0.000 1.006 310 S CA 0.766 58.929 58.200 -0.062 0.000 0.957 310 S CB -0.167 62.982 63.200 -0.085 0.000 0.773 310 S HN 0.681 nan 8.310 nan 0.000 0.507 311 G N 0.316 109.079 108.800 -0.062 0.000 2.902 311 G HA2 -0.065 3.895 3.960 0.000 0.000 0.215 311 G HA3 -0.065 3.895 3.960 0.000 0.000 0.215 311 G C 0.063 174.926 174.900 -0.062 0.000 0.976 311 G CA -0.679 44.393 45.100 -0.048 0.000 0.794 311 G HN 0.424 nan 8.290 nan 0.000 0.557 312 R N 0.716 121.156 120.500 -0.100 0.000 2.734 312 R HA 0.485 4.825 4.340 0.000 0.000 0.266 312 R C -0.457 175.810 176.300 -0.054 0.000 1.044 312 R CA 0.747 56.775 56.100 -0.120 0.000 1.128 312 R CB 0.393 30.582 30.300 -0.185 0.000 1.010 312 R HN 0.110 nan 8.270 nan 0.000 0.461 313 T N 1.763 116.296 114.554 -0.035 0.000 2.812 313 T HA 0.229 4.579 4.350 0.000 0.000 0.282 313 T C -1.412 173.360 174.700 0.119 0.000 0.990 313 T CA -0.486 61.640 62.100 0.045 0.000 0.960 313 T CB 0.828 69.724 68.868 0.046 0.000 0.948 313 T HN 0.385 nan 8.240 nan 0.000 0.438 314 W N 5.673 126.941 121.300 -0.054 0.000 2.532 314 W HA 0.636 5.296 4.660 -0.000 0.000 0.321 314 W C -0.680 175.810 176.519 -0.048 0.000 1.037 314 W CA -1.590 55.718 57.345 -0.061 0.000 1.220 314 W CB 0.795 30.218 29.460 -0.062 0.000 1.361 314 W HN 0.692 nan 8.180 nan 0.000 0.468 315 K N 3.958 124.436 120.400 0.131 0.000 2.587 315 K HA 0.842 5.162 4.320 0.000 0.000 0.276 315 K C -0.640 175.919 176.600 -0.068 0.000 0.956 315 K CA -0.994 55.271 56.287 -0.037 0.000 0.857 315 K CB 1.427 33.930 32.500 0.005 0.000 1.431 315 K HN 0.512 nan 8.250 nan 0.000 0.420 316 G N -0.061 108.671 108.800 -0.115 0.000 3.015 316 G HA2 0.901 4.861 3.960 0.000 0.000 0.281 316 G HA3 0.901 4.861 3.960 0.000 0.000 0.281 316 G C -1.504 173.346 174.900 -0.084 0.000 1.386 316 G CA -0.569 44.474 45.100 -0.095 0.000 0.959 316 G HN 0.883 nan 8.290 nan 0.000 0.522 317 A N -1.250 121.524 122.820 -0.077 0.000 2.540 317 A HA 0.726 5.046 4.320 0.000 0.000 0.291 317 A C -1.725 175.821 177.584 -0.064 0.000 1.083 317 A CA -0.571 51.418 52.037 -0.080 0.000 0.650 317 A CB 0.707 19.667 19.000 -0.066 0.000 1.292 317 A HN 0.752 nan 8.150 nan 0.000 0.435 318 I N -0.035 120.506 120.570 -0.049 0.000 2.465 318 I HA 0.516 4.686 4.170 0.000 0.000 0.291 318 I C -0.044 176.202 176.117 0.216 0.000 1.014 318 I CA -0.361 60.968 61.300 0.049 0.000 1.093 318 I CB 1.578 39.515 38.000 -0.105 0.000 1.267 318 I HN 0.883 nan 8.210 nan 0.000 0.431 319 F N 6.061 126.095 119.950 0.140 0.000 3.080 319 F HA -0.242 4.285 4.527 -0.000 0.000 0.292 319 F C 1.121 176.991 175.800 0.117 0.000 0.891 319 F CA 0.880 58.969 58.000 0.147 0.000 1.086 319 F CB -1.139 37.813 39.000 -0.079 0.000 1.095 319 F HN 0.863 nan 8.300 nan 0.000 0.633 320 G N 0.091 108.846 108.800 -0.076 0.000 2.203 320 G HA2 0.096 4.056 3.960 0.000 0.000 0.263 320 G HA3 0.096 4.056 3.960 0.000 0.000 0.263 320 G C 2.122 176.738 174.900 -0.474 0.000 1.012 320 G CA 1.125 46.041 45.100 -0.307 0.000 0.749 320 G HN 2.369 nan 8.290 nan 0.000 0.512 321 G N -2.107 106.581 108.800 -0.186 0.000 2.168 321 G HA2 -0.203 3.757 3.960 0.000 0.000 0.257 321 G HA3 -0.203 3.757 3.960 0.000 0.000 0.257 321 G C 0.271 175.115 174.900 -0.093 0.000 0.997 321 G CA 0.609 45.623 45.100 -0.143 0.000 0.708 321 G HN 1.156 nan 8.290 nan 0.000 0.520 322 F N 0.538 120.534 119.950 0.076 0.000 2.384 322 F HA 0.485 5.012 4.527 0.000 0.000 0.338 322 F C 1.150 177.078 175.800 0.212 0.000 1.103 322 F CA -0.874 57.198 58.000 0.119 0.000 1.157 322 F CB 1.115 40.148 39.000 0.055 0.000 1.167 322 F HN -0.122 nan 8.300 nan 0.000 0.529 323 K N 2.428 123.057 120.400 0.382 0.000 2.262 323 K HA 0.113 4.433 4.320 0.000 0.000 0.288 323 K C 1.190 177.923 176.600 0.221 0.000 1.090 323 K CA 0.033 56.458 56.287 0.230 0.000 0.918 323 K CB 0.589 33.185 32.500 0.161 0.000 1.139 323 K HN 0.849 nan 8.250 nan 0.000 0.462 324 S N 3.386 119.198 115.700 0.186 0.000 2.429 324 S HA -0.386 4.084 4.470 0.000 0.000 0.263 324 S C 1.878 176.515 174.600 0.062 0.000 1.084 324 S CA 1.725 59.972 58.200 0.079 0.000 1.284 324 S CB -0.297 62.758 63.200 -0.240 0.000 1.192 324 S HN 0.680 nan 8.310 nan 0.000 0.436 325 K N 0.985 121.389 120.400 0.008 0.000 2.152 325 K HA -0.142 4.178 4.320 0.000 0.000 0.206 325 K C 1.658 178.275 176.600 0.029 0.000 1.048 325 K CA 1.752 58.044 56.287 0.008 0.000 0.933 325 K CB -0.272 32.224 32.500 -0.007 0.000 0.721 325 K HN 0.504 nan 8.250 nan 0.000 0.447 326 D N -0.699 119.729 120.400 0.046 0.000 2.137 326 D HA -0.050 4.590 4.640 0.000 0.000 0.202 326 D C 1.852 178.174 176.300 0.037 0.000 0.970 326 D CA 0.993 55.021 54.000 0.046 0.000 0.837 326 D CB -0.034 40.803 40.800 0.062 0.000 0.981 326 D HN 0.079 nan 8.370 nan 0.000 0.475 327 S N 0.173 115.897 115.700 0.040 0.000 2.362 327 S HA -0.043 4.427 4.470 0.000 0.000 0.221 327 S C 2.383 176.927 174.600 -0.093 0.000 1.032 327 S CA 0.216 58.374 58.200 -0.071 0.000 0.973 327 S CB -0.261 62.825 63.200 -0.190 0.000 0.849 327 S HN 0.027 nan 8.310 nan 0.000 0.465 328 V N 3.328 123.249 119.914 0.011 0.000 2.250 328 V HA -0.192 3.928 4.120 0.000 0.000 0.250 328 V C -0.676 175.432 176.094 0.024 0.000 1.060 328 V CA 2.168 64.497 62.300 0.048 0.000 1.030 328 V CB -1.749 30.140 31.823 0.111 0.000 0.643 328 V HN 0.333 nan 8.190 nan 0.000 0.445 329 P HA -0.155 nan 4.420 nan 0.000 0.215 329 P C 1.620 178.932 177.300 0.020 0.000 1.153 329 P CA 1.504 64.616 63.100 0.019 0.000 0.853 329 P CB -0.072 31.638 31.700 0.017 0.000 0.788 330 K N -0.653 119.755 120.400 0.013 0.000 2.097 330 K HA -0.084 4.236 4.320 0.000 0.000 0.206 330 K C 2.058 178.687 176.600 0.048 0.000 1.049 330 K CA 1.128 57.430 56.287 0.023 0.000 0.933 330 K CB -0.712 31.800 32.500 0.019 0.000 0.717 330 K HN 0.155 nan 8.250 nan 0.000 0.442 331 L N 0.558 121.803 121.223 0.037 0.000 2.093 331 L HA -0.168 4.172 4.340 0.000 0.000 0.208 331 L C 2.252 179.227 176.870 0.175 0.000 1.085 331 L CA 0.756 55.678 54.840 0.137 0.000 0.755 331 L CB -0.341 41.746 42.059 0.048 0.000 0.904 331 L HN -0.003 nan 8.230 nan 0.000 0.435 332 V N -0.181 119.783 119.914 0.084 0.000 2.453 332 V HA -0.215 3.905 4.120 0.000 0.000 0.247 332 V C 2.724 178.855 176.094 0.062 0.000 1.048 332 V CA 1.562 63.906 62.300 0.072 0.000 1.049 332 V CB -0.761 31.084 31.823 0.038 0.000 0.672 332 V HN 0.450 nan 8.190 nan 0.000 0.457 333 A N 0.184 123.022 122.820 0.030 0.000 1.865 333 A HA -0.273 4.047 4.320 0.000 0.000 0.217 333 A C 1.991 179.542 177.584 -0.055 0.000 1.191 333 A CA 2.138 54.172 52.037 -0.005 0.000 0.623 333 A CB -0.725 18.278 19.000 0.005 0.000 0.826 333 A HN 0.511 nan 8.150 nan 0.000 0.444 334 D N -1.413 118.965 120.400 -0.037 0.000 2.218 334 D HA -0.117 4.523 4.640 0.000 0.000 0.204 334 D C 1.497 177.502 176.300 -0.491 0.000 0.976 334 D CA 1.069 54.994 54.000 -0.125 0.000 0.853 334 D CB -0.308 40.555 40.800 0.104 0.000 0.939 334 D HN 0.514 nan 8.370 nan 0.000 0.481 335 F N 0.808 120.341 119.950 -0.695 0.000 2.187 335 F HA -0.075 4.452 4.527 -0.000 0.000 0.295 335 F C 2.051 177.570 175.800 -0.469 0.000 1.091 335 F CA 0.855 58.311 58.000 -0.907 0.000 1.308 335 F CB -0.075 38.566 39.000 -0.598 0.000 1.030 335 F HN -0.210 nan 8.300 nan 0.000 0.487 336 M N 0.330 119.743 119.600 -0.312 0.000 2.374 336 M HA 0.013 4.493 4.480 0.000 0.000 0.264 336 M C 1.941 178.059 176.300 -0.304 0.000 1.067 336 M CA 1.164 56.288 55.300 -0.294 0.000 1.103 336 M CB -1.799 30.741 32.600 -0.100 0.000 1.402 336 M HN 0.314 nan 8.290 nan 0.000 0.444 337 A N -0.409 122.237 122.820 -0.290 0.000 2.370 337 A HA 0.170 4.490 4.320 0.000 0.000 0.238 337 A C 0.902 178.325 177.584 -0.269 0.000 1.289 337 A CA 0.006 51.910 52.037 -0.221 0.000 0.885 337 A CB -0.252 18.661 19.000 -0.145 0.000 0.961 337 A HN 0.409 nan 8.150 nan 0.000 0.499 338 K N -0.923 119.228 120.400 -0.414 0.000 3.193 338 K HA -0.219 4.101 4.320 0.000 0.000 0.294 338 K C 0.774 177.192 176.600 -0.303 0.000 1.185 338 K CA 1.580 57.628 56.287 -0.399 0.000 0.866 338 K CB -1.810 30.535 32.500 -0.259 0.000 1.227 338 K HN 0.658 nan 8.250 nan 0.000 0.467 339 K N -0.014 120.190 120.400 -0.326 0.000 2.519 339 K HA -0.027 4.293 4.320 0.000 0.000 0.196 339 K C 0.131 176.766 176.600 0.058 0.000 1.041 339 K CA 1.176 57.392 56.287 -0.119 0.000 0.954 339 K CB -0.325 32.166 32.500 -0.016 0.000 0.774 339 K HN 0.425 nan 8.250 nan 0.000 0.480 340 F N -3.336 116.609 119.950 -0.009 0.000 2.769 340 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 340 F C -1.703 174.106 175.800 0.015 0.000 1.146 340 F CA -1.860 56.158 58.000 0.030 0.000 0.934 340 F CB 0.523 39.556 39.000 0.055 0.000 1.283 340 F HN -0.286 nan 8.300 nan 0.000 0.443 341 A N 1.853 124.881 122.820 0.347 0.000 2.312 341 A HA 0.825 5.145 4.320 0.000 0.000 0.328 341 A C -0.368 177.395 177.584 0.298 0.000 1.158 341 A CA -0.701 51.497 52.037 0.268 0.000 0.821 341 A CB 1.238 20.327 19.000 0.148 0.000 1.170 341 A HN 1.013 nan 8.150 nan 0.000 0.490 342 L N 0.294 121.686 121.223 0.282 0.000 2.642 342 L HA 0.085 4.425 4.340 0.000 0.000 0.233 342 L C 1.111 178.024 176.870 0.071 0.000 1.077 342 L CA 0.335 55.220 54.840 0.075 0.000 0.879 342 L CB -0.023 41.938 42.059 -0.163 0.000 1.151 342 L HN 0.771 nan 8.230 nan 0.000 0.495 343 D N 0.969 121.433 120.400 0.107 0.000 2.149 343 D HA -0.164 4.476 4.640 0.000 0.000 0.198 343 D C -0.900 175.433 176.300 0.055 0.000 0.990 343 D CA 1.317 55.359 54.000 0.069 0.000 0.839 343 D CB -0.961 39.879 40.800 0.068 0.000 0.948 343 D HN 0.239 nan 8.370 nan 0.000 0.460 344 P HA -0.077 nan 4.420 nan 0.000 0.222 344 P C 1.070 178.407 177.300 0.061 0.000 1.147 344 P CA 0.858 63.996 63.100 0.063 0.000 0.790 344 P CB 0.078 31.826 31.700 0.080 0.000 0.780 345 L N -1.839 119.424 121.223 0.066 0.000 2.168 345 L HA 0.066 4.406 4.340 0.000 0.000 0.203 345 L C 1.207 178.106 176.870 0.048 0.000 1.078 345 L CA 0.242 55.121 54.840 0.064 0.000 0.780 345 L CB -0.634 41.471 42.059 0.077 0.000 0.939 345 L HN -0.149 nan 8.230 nan 0.000 0.451 346 I N 0.910 121.501 120.570 0.034 0.000 2.576 346 I HA -0.097 4.073 4.170 0.000 0.000 0.288 346 I C 1.281 177.408 176.117 0.017 0.000 1.126 346 I CA 0.359 61.675 61.300 0.025 0.000 1.362 346 I CB 0.841 38.848 38.000 0.012 0.000 1.419 346 I HN 0.048 nan 8.210 nan 0.000 0.533 347 T N 4.285 118.863 114.554 0.040 0.000 2.971 347 T HA 0.174 4.524 4.350 0.000 0.000 0.252 347 T C 0.005 174.595 174.700 -0.184 0.000 1.022 347 T CA 0.366 62.455 62.100 -0.018 0.000 0.980 347 T CB -0.044 68.885 68.868 0.101 0.000 1.044 347 T HN 0.619 nan 8.240 nan 0.000 0.501 348 H N -0.856 118.199 119.070 -0.025 0.000 3.038 348 H HA 0.615 5.171 4.556 -0.000 0.000 0.362 348 H C -1.523 173.781 175.328 -0.040 0.000 1.167 348 H CA -0.596 55.432 56.048 -0.033 0.000 1.197 348 H CB 2.075 31.811 29.762 -0.044 0.000 1.840 348 H HN -0.028 nan 8.280 nan 0.000 0.540 349 V N 4.276 124.235 119.914 0.075 0.000 2.525 349 V HA 0.448 4.568 4.120 0.000 0.000 0.299 349 V C -0.695 175.402 176.094 0.005 0.000 1.034 349 V CA -0.551 61.762 62.300 0.022 0.000 0.863 349 V CB 1.548 33.374 31.823 0.005 0.000 0.999 349 V HN 0.494 nan 8.190 nan 0.000 0.423 350 L N 6.086 127.293 121.223 -0.028 0.000 2.371 350 L HA 0.652 4.992 4.340 0.000 0.000 0.262 350 L C -2.511 174.313 176.870 -0.077 0.000 1.006 350 L CA -2.036 52.774 54.840 -0.051 0.000 0.818 350 L CB 3.383 45.398 42.059 -0.074 0.000 1.354 350 L HN 0.383 nan 8.230 nan 0.000 0.415 351 P HA -0.013 nan 4.420 nan 0.000 0.275 351 P C 0.608 177.827 177.300 -0.136 0.000 1.227 351 P CA -0.233 62.820 63.100 -0.078 0.000 0.781 351 P CB 0.718 32.390 31.700 -0.047 0.000 0.906 352 F N 3.965 123.694 119.950 -0.368 0.000 2.111 352 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 352 F C 1.876 177.492 175.800 -0.307 0.000 1.088 352 F CA 2.159 59.852 58.000 -0.511 0.000 1.243 352 F CB -0.582 37.889 39.000 -0.882 0.000 0.996 352 F HN 0.328 nan 8.300 nan 0.000 0.483 353 E N 0.448 120.393 120.200 -0.426 0.000 2.267 353 E HA -0.223 4.127 4.350 0.000 0.000 0.197 353 E C 1.179 177.564 176.600 -0.358 0.000 0.998 353 E CA 1.274 57.412 56.400 -0.436 0.000 0.830 353 E CB -0.810 28.789 29.700 -0.168 0.000 0.751 353 E HN 0.497 nan 8.360 nan 0.000 0.491 354 K N 0.977 121.209 120.400 -0.279 0.000 2.862 354 K HA 0.229 4.549 4.320 0.000 0.000 0.229 354 K C 1.496 177.960 176.600 -0.227 0.000 1.107 354 K CA -0.259 55.908 56.287 -0.199 0.000 1.222 354 K CB -0.034 32.389 32.500 -0.127 0.000 1.067 354 K HN 0.109 nan 8.250 nan 0.000 0.464 355 I N 0.883 121.234 120.570 -0.364 0.000 2.118 355 I HA -0.405 3.765 4.170 0.000 0.000 0.241 355 I C 1.609 177.681 176.117 -0.075 0.000 1.070 355 I CA 1.576 62.664 61.300 -0.353 0.000 1.327 355 I CB 0.078 37.671 38.000 -0.679 0.000 1.034 355 I HN 0.413 nan 8.210 nan 0.000 0.405 356 N N 0.755 119.419 118.700 -0.061 0.000 2.060 356 N HA -0.316 4.424 4.740 0.000 0.000 0.195 356 N C 1.778 177.339 175.510 0.085 0.000 1.028 356 N CA 2.056 55.147 53.050 0.069 0.000 0.861 356 N CB -0.463 38.034 38.487 0.017 0.000 1.029 356 N HN 0.564 nan 8.380 nan 0.000 0.428 357 E N 0.244 120.442 120.200 -0.003 0.000 2.085 357 E HA -0.129 4.221 4.350 0.000 0.000 0.194 357 E C 1.974 178.549 176.600 -0.042 0.000 0.994 357 E CA 1.231 57.617 56.400 -0.023 0.000 0.801 357 E CB -0.245 29.425 29.700 -0.051 0.000 0.743 357 E HN 0.384 nan 8.360 nan 0.000 0.453 358 G N -0.234 108.525 108.800 -0.069 0.000 2.422 358 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 358 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 358 G C 1.200 175.984 174.900 -0.193 0.000 1.146 358 G CA 0.489 45.492 45.100 -0.161 0.000 0.769 358 G HN 0.236 nan 8.290 nan 0.000 0.547 359 F N 1.205 121.090 119.950 -0.109 0.000 2.259 359 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 359 F C 2.334 178.110 175.800 -0.040 0.000 1.088 359 F CA 1.041 59.015 58.000 -0.044 0.000 1.358 359 F CB 0.084 39.107 39.000 0.039 0.000 1.040 359 F HN 0.045 nan 8.300 nan 0.000 0.505 360 D N 0.219 120.680 120.400 0.101 0.000 2.144 360 D HA -0.138 4.502 4.640 0.000 0.000 0.199 360 D C 2.433 178.715 176.300 -0.029 0.000 0.984 360 D CA 1.095 55.117 54.000 0.036 0.000 0.834 360 D CB -0.435 40.373 40.800 0.013 0.000 0.955 360 D HN 0.237 nan 8.370 nan 0.000 0.465 361 L N 0.136 121.300 121.223 -0.098 0.000 2.093 361 L HA -0.146 4.194 4.340 0.000 0.000 0.208 361 L C 2.378 179.156 176.870 -0.154 0.000 1.085 361 L CA 0.388 55.118 54.840 -0.183 0.000 0.755 361 L CB -0.256 41.590 42.059 -0.355 0.000 0.904 361 L HN 0.074 nan 8.230 nan 0.000 0.435 362 L N -0.001 121.136 121.223 -0.142 0.000 1.976 362 L HA -0.194 4.146 4.340 0.000 0.000 0.209 362 L C 2.726 179.571 176.870 -0.042 0.000 1.071 362 L CA 1.716 56.486 54.840 -0.116 0.000 0.746 362 L CB -0.396 41.560 42.059 -0.172 0.000 0.890 362 L HN 0.059 nan 8.230 nan 0.000 0.432 363 R N -0.404 120.097 120.500 0.002 0.000 2.127 363 R HA -0.128 4.212 4.340 0.000 0.000 0.238 363 R C 2.331 178.638 176.300 0.012 0.000 1.134 363 R CA 1.451 57.568 56.100 0.029 0.000 0.975 363 R CB -0.649 29.686 30.300 0.058 0.000 0.865 363 R HN 0.681 nan 8.270 nan 0.000 0.447 364 S N -0.730 114.966 115.700 -0.007 0.000 2.489 364 S HA 0.043 4.513 4.470 0.000 0.000 0.228 364 S C 1.610 176.205 174.600 -0.008 0.000 0.995 364 S CA 0.561 58.756 58.200 -0.008 0.000 0.934 364 S CB 0.298 63.487 63.200 -0.019 0.000 0.771 364 S HN 0.510 nan 8.310 nan 0.000 0.522 365 G N 2.115 110.905 108.800 -0.016 0.000 2.168 365 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 365 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 365 G C 0.512 175.410 174.900 -0.003 0.000 0.977 365 G CA 0.603 45.700 45.100 -0.006 0.000 0.659 365 G HN 0.859 nan 8.290 nan 0.000 0.533 366 E N -0.370 119.820 120.200 -0.016 0.000 2.502 366 E HA 0.368 4.718 4.350 0.000 0.000 0.194 366 E C 0.890 177.518 176.600 0.046 0.000 1.062 366 E CA 0.605 57.014 56.400 0.015 0.000 0.867 366 E CB 0.284 29.992 29.700 0.014 0.000 0.888 366 E HN 0.460 nan 8.360 nan 0.000 0.510 367 S N -0.199 115.486 115.700 -0.024 0.000 2.500 367 S HA 0.346 4.816 4.470 0.000 0.000 0.301 367 S C 0.626 175.243 174.600 0.029 0.000 1.092 367 S CA -0.937 57.254 58.200 -0.013 0.000 1.030 367 S CB 1.104 64.168 63.200 -0.227 0.000 1.031 367 S HN 0.201 nan 8.310 nan 0.000 0.483 368 I N 2.589 123.209 120.570 0.083 0.000 2.556 368 I HA 0.359 4.529 4.170 0.000 0.000 0.251 368 I C 0.814 176.954 176.117 0.037 0.000 1.105 368 I CA 0.805 62.140 61.300 0.058 0.000 1.436 368 I CB -0.153 37.889 38.000 0.070 0.000 1.139 368 I HN 0.528 nan 8.210 nan 0.000 0.438 369 R N 0.159 120.690 120.500 0.051 0.000 2.560 369 R HA 0.336 4.676 4.340 0.000 0.000 0.267 369 R C -1.317 174.998 176.300 0.026 0.000 1.150 369 R CA -0.226 55.884 56.100 0.017 0.000 0.997 369 R CB 1.765 32.080 30.300 0.025 0.000 1.250 369 R HN -0.066 nan 8.270 nan 0.000 0.433 370 T N 4.233 118.764 114.554 -0.039 0.000 2.823 370 T HA 0.579 4.929 4.350 0.000 0.000 0.279 370 T C 0.088 174.760 174.700 -0.047 0.000 0.998 370 T CA -0.553 61.522 62.100 -0.042 0.000 0.994 370 T CB 1.115 69.898 68.868 -0.140 0.000 0.960 370 T HN 0.218 nan 8.240 nan 0.000 0.448 371 I N 3.838 124.396 120.570 -0.021 0.000 2.406 371 I HA 0.385 4.555 4.170 0.000 0.000 0.290 371 I C -0.256 175.837 176.117 -0.039 0.000 0.999 371 I CA -0.977 60.313 61.300 -0.016 0.000 1.124 371 I CB 1.447 39.448 38.000 0.001 0.000 1.289 371 I HN 0.504 nan 8.210 nan 0.000 0.441 372 L N 5.969 127.160 121.223 -0.054 0.000 2.264 372 L HA 0.407 4.747 4.340 0.000 0.000 0.289 372 L C 0.547 177.322 176.870 -0.158 0.000 1.044 372 L CA -0.512 54.254 54.840 -0.124 0.000 0.807 372 L CB 1.351 43.316 42.059 -0.156 0.000 1.192 372 L HN 0.642 nan 8.230 nan 0.000 0.425 373 T N -0.732 113.740 114.554 -0.137 0.000 2.837 373 T HA 0.600 4.950 4.350 0.000 0.000 0.285 373 T C -0.156 174.453 174.700 -0.151 0.000 0.984 373 T CA -0.545 61.514 62.100 -0.068 0.000 1.049 373 T CB 1.065 69.933 68.868 0.001 0.000 0.947 373 T HN 0.095 nan 8.240 nan 0.000 0.472 374 F N 0.000 119.953 119.950 0.005 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 374 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 374 F CB 0.000 38.911 39.000 -0.147 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574