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 3fvr_1_N DATA FIRST_RESID 2 DATA SEQUENCE QLFDLSLEEL KKYKPKKTAR PDFSDFWKKS LEELRQVEAE PTLESYDYPV DATA SEQUENCE KGVKVYRLTY QSFGHSKIEG FYAVPDQTGP HPALVRFHGY NASYDGGIHD DATA SEQUENCE IVNWALHGYA TFGMLVRGQG GSEDTSVTPG GHALGWMTKG ILSKDTYYYR DATA SEQUENCE GVYLDAVRAL EVIQSFPEVD EHRIGVIGGS QGGALAIAAA ALSDIPKVVV DATA SEQUENCE ADYPYLSNFE RAVDVALEQP YLEINSYFRR NSDPKVEEKA FETLSYFDLI DATA SEQUENCE NLAGWVKQPT LMAIGLIDKI TPPSTVFAAY NHLETDKDLK VYRYFGHEFI DATA SEQUENCE PAFQTEKLSF LQKHLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.096 176.000 0.160 0.000 1.003 2 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 2 Q CB 0.000 28.777 28.738 0.066 0.000 1.108 3 L N 3.640 124.944 121.223 0.136 0.000 2.573 3 L HA 0.104 4.444 4.340 -0.000 0.000 0.290 3 L C 0.867 177.881 176.870 0.240 0.000 1.247 3 L CA 1.513 56.438 54.840 0.143 0.000 0.876 3 L CB -0.635 41.439 42.059 0.024 0.000 1.123 3 L HN 0.865 nan 8.230 nan 0.000 0.505 4 F N -1.932 117.999 119.950 -0.032 0.000 2.764 4 F HA 0.339 4.866 4.527 -0.000 0.000 0.393 4 F C 0.498 176.269 175.800 -0.049 0.000 0.854 4 F CA -0.645 57.336 58.000 -0.032 0.000 1.003 4 F CB -0.247 38.743 39.000 -0.017 0.000 1.085 4 F HN 0.363 nan 8.300 nan 0.000 0.592 5 D N 1.797 121.505 120.400 -1.152 0.000 2.425 5 D HA 0.312 4.951 4.640 -0.000 0.000 0.274 5 D C 0.384 176.407 176.300 -0.461 0.000 1.242 5 D CA -0.137 53.331 54.000 -0.888 0.000 1.060 5 D CB 0.677 40.882 40.800 -0.991 0.000 1.112 5 D HN 0.125 nan 8.370 nan 0.000 0.561 6 L N 0.343 121.318 121.223 -0.414 0.000 2.482 6 L HA 0.067 4.406 4.340 -0.000 0.000 0.273 6 L C 1.109 177.799 176.870 -0.299 0.000 1.228 6 L CA -0.283 54.362 54.840 -0.326 0.000 0.827 6 L CB 0.173 42.015 42.059 -0.361 0.000 1.099 6 L HN 0.354 nan 8.230 nan 0.000 0.494 7 S N 1.032 116.595 115.700 -0.229 0.000 2.584 7 S HA 0.050 4.520 4.470 -0.000 0.000 0.270 7 S C 0.864 175.319 174.600 -0.241 0.000 1.346 7 S CA -0.680 57.403 58.200 -0.195 0.000 1.018 7 S CB 0.904 64.022 63.200 -0.137 0.000 0.899 7 S HN 0.552 nan 8.310 nan 0.000 0.542 8 L N 1.617 122.712 121.223 -0.212 0.000 2.081 8 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 8 L C 2.750 179.495 176.870 -0.207 0.000 1.080 8 L CA 2.476 57.173 54.840 -0.238 0.000 0.754 8 L CB -1.250 40.726 42.059 -0.139 0.000 0.893 8 L HN 1.011 nan 8.230 nan 0.000 0.433 9 E N -0.845 119.273 120.200 -0.136 0.000 2.110 9 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 9 E C 1.733 178.270 176.600 -0.104 0.000 0.988 9 E CA 1.775 58.119 56.400 -0.092 0.000 0.804 9 E CB -0.509 29.151 29.700 -0.066 0.000 0.745 9 E HN 0.704 nan 8.360 nan 0.000 0.458 10 E N 0.853 120.967 120.200 -0.144 0.000 2.107 10 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 10 E C 2.394 178.894 176.600 -0.166 0.000 0.982 10 E CA 0.794 57.115 56.400 -0.133 0.000 0.809 10 E CB -0.075 29.531 29.700 -0.157 0.000 0.756 10 E HN 0.276 nan 8.360 nan 0.000 0.459 11 L N 1.162 122.173 121.223 -0.353 0.000 2.042 11 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 11 L C 2.326 178.989 176.870 -0.345 0.000 1.076 11 L CA 1.320 55.787 54.840 -0.622 0.000 0.749 11 L CB -0.354 40.850 42.059 -1.425 0.000 0.893 11 L HN 0.034 nan 8.230 nan 0.000 0.432 12 K N 0.153 120.455 120.400 -0.164 0.000 2.209 12 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 12 K C 1.845 178.545 176.600 0.167 0.000 1.048 12 K CA 1.236 57.644 56.287 0.201 0.000 0.940 12 K CB -0.011 32.569 32.500 0.134 0.000 0.729 12 K HN 0.313 nan 8.250 nan 0.000 0.451 13 K N -0.473 119.973 120.400 0.077 0.000 2.367 13 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 13 K C -0.088 176.562 176.600 0.084 0.000 1.027 13 K CA -0.224 56.098 56.287 0.059 0.000 1.075 13 K CB 0.251 32.766 32.500 0.025 0.000 0.845 13 K HN 0.016 nan 8.250 nan 0.000 0.529 14 Y N 3.173 123.460 120.300 -0.021 0.000 2.650 14 Y HA -0.018 4.532 4.550 -0.000 0.000 0.342 14 Y C -0.244 175.648 175.900 -0.013 0.000 1.110 14 Y CA -0.019 58.066 58.100 -0.024 0.000 1.438 14 Y CB 0.140 38.577 38.460 -0.038 0.000 1.181 14 Y HN -0.218 nan 8.280 nan 0.000 0.526 15 K N 9.289 129.392 120.400 -0.496 0.000 2.814 15 K HA 0.306 4.626 4.320 -0.000 0.000 0.205 15 K C -2.930 173.396 176.600 -0.456 0.000 1.093 15 K CA -1.716 54.244 56.287 -0.544 0.000 1.035 15 K CB 0.642 32.889 32.500 -0.421 0.000 1.220 15 K HN 0.420 nan 8.250 nan 0.000 0.576 16 P HA -0.044 nan 4.420 nan 0.000 0.267 16 P C -0.809 176.476 177.300 -0.024 0.000 1.200 16 P CA -0.133 62.812 63.100 -0.259 0.000 0.772 16 P CB 0.827 32.365 31.700 -0.270 0.000 0.855 17 K N 2.873 123.241 120.400 -0.053 0.000 2.484 17 K HA -0.007 4.313 4.320 -0.000 0.000 0.280 17 K C 0.246 176.779 176.600 -0.111 0.000 1.013 17 K CA -0.012 56.245 56.287 -0.050 0.000 1.029 17 K CB 0.222 32.686 32.500 -0.060 0.000 0.902 17 K HN 0.290 nan 8.250 nan 0.000 0.481 18 K N 1.702 122.004 120.400 -0.164 0.000 2.469 18 K HA -0.054 4.266 4.320 -0.000 0.000 0.274 18 K C 0.794 177.253 176.600 -0.235 0.000 0.983 18 K CA 0.726 56.834 56.287 -0.298 0.000 0.974 18 K CB 0.426 32.721 32.500 -0.342 0.000 0.913 18 K HN 0.734 nan 8.250 nan 0.000 0.493 19 T N -1.917 112.481 114.554 -0.261 0.000 3.129 19 T HA 0.254 4.604 4.350 -0.000 0.000 0.267 19 T C 0.470 175.016 174.700 -0.257 0.000 1.018 19 T CA -0.588 61.392 62.100 -0.200 0.000 0.903 19 T CB 0.414 69.202 68.868 -0.133 0.000 1.067 19 T HN 0.523 nan 8.240 nan 0.000 0.549 20 A N 2.051 124.641 122.820 -0.383 0.000 2.520 20 A HA 0.544 4.864 4.320 -0.000 0.000 0.245 20 A C 0.492 177.916 177.584 -0.266 0.000 1.072 20 A CA -0.309 51.441 52.037 -0.479 0.000 0.761 20 A CB 0.095 18.583 19.000 -0.854 0.000 1.004 20 A HN 0.396 nan 8.150 nan 0.000 0.499 21 R N 2.485 122.838 120.500 -0.244 0.000 2.637 21 R HA 0.346 4.686 4.340 -0.000 0.000 0.269 21 R C -1.693 174.628 176.300 0.034 0.000 1.089 21 R CA -1.756 54.278 56.100 -0.110 0.000 1.177 21 R CB -0.286 29.939 30.300 -0.124 0.000 1.091 21 R HN 0.450 nan 8.270 nan 0.000 0.540 22 P HA -0.149 nan 4.420 nan 0.000 0.217 22 P C -0.080 177.320 177.300 0.167 0.000 1.148 22 P CA 1.401 64.559 63.100 0.096 0.000 0.828 22 P CB 0.154 31.896 31.700 0.070 0.000 0.783 23 D N -2.032 118.493 120.400 0.209 0.000 2.358 23 D HA -0.028 4.611 4.640 -0.000 0.000 0.224 23 D C 1.398 177.933 176.300 0.391 0.000 1.123 23 D CA -0.549 53.605 54.000 0.257 0.000 0.833 23 D CB -1.012 39.912 40.800 0.208 0.000 0.946 23 D HN 0.100 nan 8.370 nan 0.000 0.505 24 F N 1.906 122.005 119.950 0.248 0.000 2.043 24 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 24 F C 2.474 178.570 175.800 0.494 0.000 1.121 24 F CA 2.034 60.224 58.000 0.315 0.000 1.199 24 F CB -0.461 38.592 39.000 0.087 0.000 0.968 24 F HN 0.070 nan 8.300 nan 0.000 0.478 25 S N -0.579 115.482 115.700 0.601 0.000 2.370 25 S HA -0.278 4.192 4.470 -0.000 0.000 0.226 25 S C 1.894 176.691 174.600 0.327 0.000 1.033 25 S CA 1.876 60.437 58.200 0.601 0.000 1.011 25 S CB -0.793 62.728 63.200 0.535 0.000 0.852 25 S HN 0.644 nan 8.310 nan 0.000 0.457 26 D N -0.316 120.229 120.400 0.241 0.000 2.117 26 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 26 D C 1.708 178.049 176.300 0.068 0.000 0.987 26 D CA 1.286 55.368 54.000 0.137 0.000 0.829 26 D CB -0.402 40.476 40.800 0.130 0.000 0.961 26 D HN 0.470 nan 8.370 nan 0.000 0.460 27 F N -0.442 119.452 119.950 -0.093 0.000 2.095 27 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 27 F C 1.614 177.157 175.800 -0.428 0.000 1.104 27 F CA 1.488 59.283 58.000 -0.341 0.000 1.232 27 F CB -0.706 37.950 39.000 -0.573 0.000 0.987 27 F HN 0.080 nan 8.300 nan 0.000 0.475 28 W N 0.956 122.038 121.300 -0.363 0.000 2.436 28 W HA -0.048 4.612 4.660 -0.000 0.000 0.284 28 W C 2.646 179.011 176.519 -0.256 0.000 1.225 28 W CA 1.166 58.275 57.345 -0.393 0.000 1.271 28 W CB -0.351 29.058 29.460 -0.084 0.000 1.114 28 W HN -0.063 nan 8.180 nan 0.000 0.559 29 K N 1.199 121.619 120.400 0.032 0.000 2.025 29 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 29 K C 1.792 178.350 176.600 -0.069 0.000 1.049 29 K CA 1.438 57.722 56.287 -0.005 0.000 0.933 29 K CB -0.170 32.334 32.500 0.006 0.000 0.714 29 K HN 0.047 nan 8.250 nan 0.000 0.438 30 K N 0.115 120.435 120.400 -0.132 0.000 2.097 30 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 30 K C 2.222 178.710 176.600 -0.188 0.000 1.050 30 K CA 1.484 57.688 56.287 -0.137 0.000 0.938 30 K CB -0.003 32.421 32.500 -0.127 0.000 0.718 30 K HN 0.063 nan 8.250 nan 0.000 0.442 31 S N 1.502 116.973 115.700 -0.382 0.000 2.368 31 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 31 S C 1.898 176.415 174.600 -0.138 0.000 1.029 31 S CA 0.965 58.928 58.200 -0.394 0.000 0.988 31 S CB -0.174 62.547 63.200 -0.799 0.000 0.838 31 S HN 0.199 nan 8.310 nan 0.000 0.462 32 L N 1.105 122.293 121.223 -0.058 0.000 2.131 32 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 32 L C 2.653 179.525 176.870 0.003 0.000 1.092 32 L CA 1.184 56.030 54.840 0.010 0.000 0.759 32 L CB -0.440 41.635 42.059 0.027 0.000 0.903 32 L HN 0.284 nan 8.230 nan 0.000 0.435 33 E N 0.805 120.996 120.200 -0.016 0.000 2.072 33 E HA -0.208 4.141 4.350 -0.000 0.000 0.190 33 E C 1.930 178.540 176.600 0.016 0.000 0.982 33 E CA 1.332 57.729 56.400 -0.005 0.000 0.803 33 E CB 0.014 29.705 29.700 -0.015 0.000 0.755 33 E HN 0.400 nan 8.360 nan 0.000 0.453 34 E N -0.229 119.993 120.200 0.036 0.000 2.150 34 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 34 E C 2.018 178.682 176.600 0.107 0.000 0.985 34 E CA 0.923 57.376 56.400 0.088 0.000 0.814 34 E CB -0.159 29.661 29.700 0.200 0.000 0.752 34 E HN 0.254 nan 8.360 nan 0.000 0.466 35 L N 1.293 122.591 121.223 0.125 0.000 2.027 35 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 35 L C 2.359 179.254 176.870 0.041 0.000 1.074 35 L CA 1.692 56.604 54.840 0.119 0.000 0.745 35 L CB -0.312 41.811 42.059 0.107 0.000 0.898 35 L HN -0.115 nan 8.230 nan 0.000 0.433 36 R N -0.585 119.929 120.500 0.023 0.000 2.127 36 R HA -0.193 4.146 4.340 -0.000 0.000 0.238 36 R C 2.096 178.396 176.300 0.000 0.000 1.134 36 R CA 1.781 57.883 56.100 0.003 0.000 0.975 36 R CB -0.222 30.076 30.300 -0.003 0.000 0.865 36 R HN 0.613 nan 8.270 nan 0.000 0.447 37 Q N -0.237 119.563 119.800 0.001 0.000 2.500 37 Q HA 0.006 4.346 4.340 -0.000 0.000 0.213 37 Q C -0.242 175.755 176.000 -0.005 0.000 0.974 37 Q CA 0.337 56.141 55.803 0.001 0.000 0.918 37 Q CB 0.512 29.252 28.738 0.003 0.000 0.980 37 Q HN 0.101 nan 8.270 nan 0.000 0.505 38 V N 2.323 122.215 119.914 -0.037 0.000 2.370 38 V HA 0.106 4.226 4.120 -0.000 0.000 0.283 38 V C 0.062 176.164 176.094 0.014 0.000 1.023 38 V CA -0.674 61.597 62.300 -0.049 0.000 0.857 38 V CB 1.550 33.264 31.823 -0.180 0.000 0.985 38 V HN 0.082 nan 8.190 nan 0.000 0.443 39 E N 2.999 123.230 120.200 0.052 0.000 2.344 39 E HA 0.219 4.569 4.350 -0.000 0.000 0.270 39 E C 1.128 177.757 176.600 0.049 0.000 1.021 39 E CA 0.301 56.725 56.400 0.040 0.000 0.887 39 E CB 1.612 31.339 29.700 0.044 0.000 0.997 39 E HN 0.738 nan 8.360 nan 0.000 0.429 40 A N 4.178 127.011 122.820 0.022 0.000 1.883 40 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 40 A C 0.652 178.280 177.584 0.073 0.000 1.186 40 A CA 1.322 53.380 52.037 0.035 0.000 0.624 40 A CB -0.496 18.465 19.000 -0.064 0.000 0.822 40 A HN 0.855 nan 8.150 nan 0.000 0.444 41 E N -0.638 119.588 120.200 0.043 0.000 2.199 41 E HA -0.152 4.197 4.350 -0.000 0.000 0.208 41 E C -2.153 174.488 176.600 0.068 0.000 1.310 41 E CA 0.292 56.722 56.400 0.049 0.000 0.709 41 E CB -1.653 28.079 29.700 0.053 0.000 1.127 41 E HN 0.642 nan 8.360 nan 0.000 0.354 42 P HA 0.012 nan 4.420 nan 0.000 0.272 42 P C -0.098 177.240 177.300 0.064 0.000 1.223 42 P CA 0.280 63.437 63.100 0.095 0.000 0.784 42 P CB 1.115 32.870 31.700 0.091 0.000 0.923 43 T N -0.406 114.182 114.554 0.056 0.000 2.912 43 T HA 0.602 4.952 4.350 -0.000 0.000 0.299 43 T C -0.880 173.830 174.700 0.017 0.000 1.052 43 T CA -0.838 61.280 62.100 0.030 0.000 0.996 43 T CB 0.998 69.887 68.868 0.036 0.000 1.070 43 T HN 0.122 nan 8.240 nan 0.000 0.465 44 L N 1.865 123.087 121.223 -0.002 0.000 2.386 44 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 44 L C -0.243 176.698 176.870 0.117 0.000 0.993 44 L CA -0.510 54.337 54.840 0.011 0.000 0.819 44 L CB 1.805 43.752 42.059 -0.186 0.000 1.294 44 L HN 0.932 nan 8.230 nan 0.000 0.414 45 E N 0.874 121.219 120.200 0.241 0.000 2.278 45 E HA 0.254 4.603 4.350 -0.000 0.000 0.272 45 E C -0.591 176.232 176.600 0.372 0.000 0.890 45 E CA -0.489 56.069 56.400 0.263 0.000 0.770 45 E CB 2.283 32.091 29.700 0.180 0.000 1.212 45 E HN 0.635 nan 8.360 nan 0.000 0.415 46 S N 2.450 118.342 115.700 0.320 0.000 2.558 46 S HA 0.018 4.488 4.470 -0.000 0.000 0.288 46 S C -0.537 174.160 174.600 0.163 0.000 1.318 46 S CA -0.119 58.149 58.200 0.113 0.000 1.056 46 S CB 0.341 63.555 63.200 0.024 0.000 0.853 46 S HN 0.556 nan 8.310 nan 0.000 0.505 47 Y N 1.230 121.504 120.300 -0.042 0.000 2.346 47 Y HA 0.379 4.929 4.550 -0.000 0.000 0.332 47 Y C -0.774 175.129 175.900 0.004 0.000 0.985 47 Y CA -0.999 57.135 58.100 0.057 0.000 1.112 47 Y CB 1.288 39.869 38.460 0.202 0.000 1.170 47 Y HN 0.776 nan 8.280 nan 0.000 0.447 48 D N 4.259 124.451 120.400 -0.347 0.000 2.424 48 D HA 0.156 4.796 4.640 -0.000 0.000 0.244 48 D C -1.574 174.641 176.300 -0.141 0.000 1.134 48 D CA 1.342 55.210 54.000 -0.221 0.000 0.881 48 D CB 0.379 41.046 40.800 -0.222 0.000 1.191 48 D HN 0.495 nan 8.370 nan 0.000 0.445 49 Y N 2.430 122.649 120.300 -0.135 0.000 2.442 49 Y HA 0.275 4.825 4.550 -0.000 0.000 0.330 49 Y C -2.326 173.542 175.900 -0.052 0.000 1.100 49 Y CA -2.011 56.048 58.100 -0.068 0.000 1.034 49 Y CB 1.912 40.367 38.460 -0.008 0.000 1.285 49 Y HN 0.291 nan 8.280 nan 0.000 0.440 50 P HA 0.133 nan 4.420 nan 0.000 0.238 50 P C -1.056 176.231 177.300 -0.022 0.000 1.729 50 P CA 0.558 63.546 63.100 -0.186 0.000 1.055 50 P CB 0.282 31.818 31.700 -0.275 0.000 1.980 51 V N 1.658 121.653 119.914 0.135 0.000 2.932 51 V HA 0.376 4.495 4.120 -0.000 0.000 0.307 51 V C -0.871 175.266 176.094 0.071 0.000 1.147 51 V CA -1.042 61.349 62.300 0.152 0.000 0.951 51 V CB 3.081 35.073 31.823 0.282 0.000 1.031 51 V HN 0.248 nan 8.190 nan 0.000 0.426 52 K N 4.089 124.511 120.400 0.037 0.000 2.185 52 K HA 0.649 4.969 4.320 -0.000 0.000 0.269 52 K C 0.622 177.224 176.600 0.004 0.000 0.987 52 K CA 0.481 56.775 56.287 0.013 0.000 0.865 52 K CB 1.274 33.775 32.500 0.002 0.000 1.090 52 K HN 1.608 nan 8.250 nan 0.000 0.450 53 G N 1.532 110.330 108.800 -0.003 0.000 2.141 53 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 53 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 53 G C -0.644 174.241 174.900 -0.026 0.000 0.984 53 G CA -0.006 45.087 45.100 -0.013 0.000 0.660 53 G HN 0.528 nan 8.290 nan 0.000 0.525 54 V N -0.063 119.836 119.914 -0.026 0.000 2.851 54 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 54 V C -0.319 175.737 176.094 -0.064 0.000 1.129 54 V CA -1.126 61.142 62.300 -0.052 0.000 0.932 54 V CB 2.120 33.907 31.823 -0.059 0.000 1.024 54 V HN 0.268 nan 8.190 nan 0.000 0.426 55 K N 2.730 123.077 120.400 -0.088 0.000 2.235 55 K HA 0.784 5.104 4.320 -0.000 0.000 0.266 55 K C -1.141 175.296 176.600 -0.272 0.000 0.980 55 K CA -0.555 55.627 56.287 -0.175 0.000 0.849 55 K CB 2.235 34.668 32.500 -0.112 0.000 1.098 55 K HN 0.445 nan 8.250 nan 0.000 0.445 56 V N 3.905 123.612 119.914 -0.345 0.000 2.581 56 V HA 0.479 4.599 4.120 -0.000 0.000 0.303 56 V C -0.993 174.911 176.094 -0.316 0.000 1.041 56 V CA -0.774 61.405 62.300 -0.203 0.000 0.907 56 V CB 0.791 32.586 31.823 -0.047 0.000 0.994 56 V HN 0.607 nan 8.190 nan 0.000 0.442 57 Y N 1.791 122.230 120.300 0.232 0.000 2.609 57 Y HA 0.743 5.293 4.550 -0.000 0.000 0.342 57 Y C -0.131 175.961 175.900 0.321 0.000 1.058 57 Y CA -1.231 57.038 58.100 0.282 0.000 1.055 57 Y CB 1.611 40.206 38.460 0.226 0.000 1.292 57 Y HN 0.508 nan 8.280 nan 0.000 0.476 58 R N 1.803 122.537 120.500 0.390 0.000 2.255 58 R HA 0.609 4.949 4.340 -0.000 0.000 0.326 58 R C -1.961 174.425 176.300 0.143 0.000 0.986 58 R CA -0.544 55.630 56.100 0.123 0.000 0.847 58 R CB 0.541 30.854 30.300 0.022 0.000 1.111 58 R HN 0.666 nan 8.270 nan 0.000 0.452 59 L N 3.943 125.240 121.223 0.122 0.000 2.317 59 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 59 L C -0.810 176.078 176.870 0.029 0.000 1.024 59 L CA 0.199 55.078 54.840 0.065 0.000 0.810 59 L CB 1.964 44.000 42.059 -0.038 0.000 1.240 59 L HN 0.919 nan 8.230 nan 0.000 0.427 60 T N 1.497 116.064 114.554 0.022 0.000 2.896 60 T HA 0.808 5.158 4.350 -0.000 0.000 0.297 60 T C -0.969 173.773 174.700 0.070 0.000 1.108 60 T CA -0.511 61.571 62.100 -0.031 0.000 1.004 60 T CB 1.607 70.455 68.868 -0.032 0.000 1.159 60 T HN 0.765 nan 8.240 nan 0.000 0.499 61 Y N -1.295 118.995 120.300 -0.015 0.000 2.641 61 Y HA 0.653 5.203 4.550 -0.000 0.000 0.333 61 Y C -1.251 174.653 175.900 0.007 0.000 1.174 61 Y CA -1.502 56.586 58.100 -0.020 0.000 1.057 61 Y CB 0.932 39.355 38.460 -0.061 0.000 1.322 61 Y HN 0.561 nan 8.280 nan 0.000 0.457 62 Q N 1.929 121.877 119.800 0.247 0.000 2.235 62 Q HA 0.626 4.966 4.340 -0.000 0.000 0.250 62 Q C -0.643 175.498 176.000 0.235 0.000 0.909 62 Q CA -0.335 55.564 55.803 0.161 0.000 0.910 62 Q CB 2.046 30.863 28.738 0.132 0.000 1.223 62 Q HN 0.850 nan 8.270 nan 0.000 0.432 63 S N 0.840 116.627 115.700 0.145 0.000 2.911 63 S HA 0.526 4.995 4.470 -0.000 0.000 0.319 63 S C -0.995 173.647 174.600 0.071 0.000 1.154 63 S CA -0.701 57.602 58.200 0.171 0.000 0.857 63 S CB 0.385 63.742 63.200 0.262 0.000 1.279 63 S HN 0.469 nan 8.310 nan 0.000 0.593 64 F N 2.298 122.237 119.950 -0.018 0.000 2.568 64 F HA 0.334 4.861 4.527 -0.000 0.000 0.394 64 F C 1.546 177.296 175.800 -0.085 0.000 1.032 64 F CA 1.749 59.711 58.000 -0.064 0.000 1.242 64 F CB -0.221 38.769 39.000 -0.017 0.000 0.966 64 F HN 0.940 nan 8.300 nan 0.000 0.560 65 G N 5.234 113.463 108.800 -0.952 0.000 2.168 65 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 65 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 65 G C 0.280 175.035 174.900 -0.241 0.000 0.997 65 G CA 0.327 45.024 45.100 -0.671 0.000 0.708 65 G HN 1.475 nan 8.290 nan 0.000 0.520 66 H N -1.462 117.518 119.070 -0.150 0.000 2.839 66 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 66 H C 0.629 175.926 175.328 -0.051 0.000 1.224 66 H CA 1.219 57.225 56.048 -0.070 0.000 1.144 66 H CB -1.962 27.757 29.762 -0.072 0.000 1.372 66 H HN 0.668 nan 8.280 nan 0.000 0.408 67 S N 0.707 116.415 115.700 0.012 0.000 2.537 67 S HA 0.274 4.744 4.470 -0.000 0.000 0.275 67 S C 0.797 175.390 174.600 -0.012 0.000 1.272 67 S CA -0.818 57.386 58.200 0.006 0.000 1.050 67 S CB 2.483 65.684 63.200 0.001 0.000 0.961 67 S HN 0.305 nan 8.310 nan 0.000 0.496 68 K N 3.688 124.069 120.400 -0.030 0.000 2.273 68 K HA 0.232 4.552 4.320 -0.000 0.000 0.287 68 K C -0.673 175.837 176.600 -0.150 0.000 1.089 68 K CA -0.398 55.845 56.287 -0.074 0.000 0.909 68 K CB 0.061 32.535 32.500 -0.043 0.000 1.123 68 K HN 0.425 nan 8.250 nan 0.000 0.473 69 I N 3.685 124.065 120.570 -0.317 0.000 2.440 69 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 69 I C 0.437 176.322 176.117 -0.386 0.000 0.995 69 I CA -0.292 60.770 61.300 -0.398 0.000 1.306 69 I CB 1.261 38.891 38.000 -0.616 0.000 1.407 69 I HN 0.720 nan 8.210 nan 0.000 0.501 70 E N 2.618 122.718 120.200 -0.165 0.000 2.423 70 E HA 0.857 5.207 4.350 -0.000 0.000 0.269 70 E C -0.523 176.123 176.600 0.078 0.000 0.948 70 E CA -1.124 55.240 56.400 -0.059 0.000 0.802 70 E CB 2.959 32.593 29.700 -0.110 0.000 1.339 70 E HN 0.808 nan 8.360 nan 0.000 0.445 71 G N 0.076 108.929 108.800 0.088 0.000 2.340 71 G HA2 0.296 4.256 3.960 -0.000 0.000 0.300 71 G HA3 0.296 4.256 3.960 -0.000 0.000 0.300 71 G C -1.764 173.184 174.900 0.081 0.000 1.488 71 G CA -1.055 44.080 45.100 0.058 0.000 0.878 71 G HN 0.256 nan 8.290 nan 0.000 0.618 72 F N 0.271 120.321 119.950 0.167 0.000 2.384 72 F HA 0.593 5.120 4.527 -0.000 0.000 0.338 72 F C 0.022 176.066 175.800 0.408 0.000 1.103 72 F CA -0.213 57.886 58.000 0.166 0.000 1.157 72 F CB 1.528 40.499 39.000 -0.047 0.000 1.167 72 F HN 0.478 nan 8.300 nan 0.000 0.529 73 Y N 2.808 123.388 120.300 0.466 0.000 2.326 73 Y HA 0.687 5.237 4.550 -0.000 0.000 0.329 73 Y C -1.019 175.088 175.900 0.344 0.000 0.973 73 Y CA -1.536 56.814 58.100 0.416 0.000 1.162 73 Y CB 0.903 39.569 38.460 0.343 0.000 1.147 73 Y HN 0.627 nan 8.280 nan 0.000 0.456 74 A N 5.667 128.430 122.820 -0.094 0.000 2.318 74 A HA 0.835 5.155 4.320 -0.000 0.000 0.324 74 A C -1.632 175.748 177.584 -0.340 0.000 1.170 74 A CA -0.614 51.315 52.037 -0.180 0.000 0.810 74 A CB 0.959 19.910 19.000 -0.081 0.000 1.198 74 A HN 0.539 nan 8.150 nan 0.000 0.484 75 V N 3.385 123.135 119.914 -0.273 0.000 2.656 75 V HA 0.395 4.515 4.120 -0.000 0.000 0.307 75 V C -2.586 173.394 176.094 -0.191 0.000 1.051 75 V CA -1.994 60.157 62.300 -0.247 0.000 0.893 75 V CB 1.950 33.668 31.823 -0.174 0.000 0.999 75 V HN 0.766 nan 8.190 nan 0.000 0.426 76 P HA 0.057 nan 4.420 nan 0.000 0.264 76 P C -0.514 176.684 177.300 -0.170 0.000 1.193 76 P CA 0.073 63.002 63.100 -0.286 0.000 0.763 76 P CB 0.297 31.703 31.700 -0.491 0.000 0.810 77 D N 4.045 124.408 120.400 -0.063 0.000 2.600 77 D HA 0.041 4.680 4.640 -0.000 0.000 0.226 77 D C -0.196 176.129 176.300 0.041 0.000 1.119 77 D CA 0.244 54.247 54.000 0.005 0.000 1.051 77 D CB -0.373 40.428 40.800 0.000 0.000 1.106 77 D HN 0.303 nan 8.370 nan 0.000 0.491 78 Q N -0.457 119.407 119.800 0.108 0.000 2.756 78 Q HA 0.244 4.584 4.340 -0.000 0.000 0.295 78 Q C -1.023 175.105 176.000 0.213 0.000 0.903 78 Q CA -1.105 54.781 55.803 0.137 0.000 0.768 78 Q CB -0.058 28.753 28.738 0.122 0.000 1.472 78 Q HN 0.142 nan 8.270 nan 0.000 0.416 79 T N -0.561 114.055 114.554 0.104 0.000 2.902 79 T HA 0.444 4.793 4.350 -0.000 0.000 0.301 79 T C 0.718 175.339 174.700 -0.131 0.000 1.012 79 T CA 0.300 62.412 62.100 0.019 0.000 1.151 79 T CB 0.574 69.441 68.868 -0.003 0.000 0.946 79 T HN 0.724 nan 8.240 nan 0.000 0.542 80 G N 3.208 111.804 108.800 -0.341 0.000 2.630 80 G HA2 0.610 4.570 3.960 -0.000 0.000 0.223 80 G HA3 0.610 4.570 3.960 -0.000 0.000 0.223 80 G C -2.241 172.472 174.900 -0.312 0.000 1.434 80 G CA -1.424 43.227 45.100 -0.747 0.000 1.057 80 G HN 0.688 nan 8.290 nan 0.000 0.570 81 P HA 0.274 nan 4.420 nan 0.000 0.272 81 P C -0.740 176.379 177.300 -0.301 0.000 1.230 81 P CA 0.034 62.992 63.100 -0.238 0.000 0.788 81 P CB 0.539 32.190 31.700 -0.081 0.000 0.949 82 H N 0.806 119.914 119.070 0.062 0.000 2.569 82 H HA 0.345 4.901 4.556 -0.000 0.000 0.357 82 H C -2.221 173.162 175.328 0.090 0.000 1.153 82 H CA -2.036 54.050 56.048 0.062 0.000 1.193 82 H CB 1.234 31.041 29.762 0.075 0.000 1.602 82 H HN 0.332 nan 8.280 nan 0.000 0.523 83 P HA 0.301 nan 4.420 nan 0.000 0.274 83 P C -0.878 176.602 177.300 0.300 0.000 1.231 83 P CA -0.347 62.887 63.100 0.222 0.000 0.790 83 P CB 1.236 33.062 31.700 0.210 0.000 0.951 84 A N 2.345 125.321 122.820 0.259 0.000 2.430 84 A HA 0.829 5.149 4.320 -0.000 0.000 0.300 84 A C -1.162 176.493 177.584 0.118 0.000 1.124 84 A CA -0.829 51.350 52.037 0.238 0.000 0.766 84 A CB 1.219 20.349 19.000 0.216 0.000 1.328 84 A HN 0.486 nan 8.150 nan 0.000 0.424 85 L N 0.619 121.875 121.223 0.054 0.000 2.431 85 L HA 0.569 4.909 4.340 -0.000 0.000 0.266 85 L C -1.250 175.552 176.870 -0.112 0.000 0.978 85 L CA -0.959 53.795 54.840 -0.144 0.000 0.822 85 L CB 2.347 44.148 42.059 -0.431 0.000 1.310 85 L HN 0.424 nan 8.230 nan 0.000 0.409 86 V N 2.684 122.474 119.914 -0.207 0.000 2.334 86 V HA 0.436 4.556 4.120 -0.000 0.000 0.281 86 V C -0.051 175.656 176.094 -0.646 0.000 1.016 86 V CA -0.561 61.543 62.300 -0.326 0.000 0.832 86 V CB 1.503 33.160 31.823 -0.276 0.000 0.999 86 V HN 0.702 nan 8.190 nan 0.000 0.439 87 R N 4.567 124.695 120.500 -0.619 0.000 2.312 87 R HA 0.605 4.945 4.340 -0.000 0.000 0.311 87 R C -1.567 174.367 176.300 -0.610 0.000 1.004 87 R CA -0.382 55.405 56.100 -0.521 0.000 0.902 87 R CB 0.879 31.013 30.300 -0.277 0.000 1.073 87 R HN 0.499 nan 8.270 nan 0.000 0.457 88 F N 3.868 123.765 119.950 -0.089 0.000 2.458 88 F HA 0.283 4.810 4.527 -0.000 0.000 0.336 88 F C 0.423 176.199 175.800 -0.039 0.000 1.114 88 F CA -0.888 57.043 58.000 -0.115 0.000 0.987 88 F CB 1.265 40.200 39.000 -0.109 0.000 1.130 88 F HN 0.687 nan 8.300 nan 0.000 0.458 89 H N 0.381 119.559 119.070 0.180 0.000 2.509 89 H HA 0.710 5.266 4.556 -0.000 0.000 0.359 89 H C 0.308 175.743 175.328 0.179 0.000 1.253 89 H CA -1.028 55.111 56.048 0.151 0.000 1.373 89 H CB 0.327 30.151 29.762 0.104 0.000 1.555 89 H HN 0.702 nan 8.280 nan 0.000 0.586 90 G N -0.665 108.391 108.800 0.427 0.000 2.572 90 G HA2 0.114 4.073 3.960 -0.000 0.000 0.261 90 G HA3 0.114 4.073 3.960 -0.000 0.000 0.261 90 G C -1.059 174.094 174.900 0.422 0.000 1.197 90 G CA -0.760 44.562 45.100 0.371 0.000 0.870 90 G HN 0.745 nan 8.290 nan 0.000 0.548 91 Y N 1.249 121.664 120.300 0.191 0.000 2.804 91 Y HA -0.105 4.445 4.550 -0.000 0.000 0.338 91 Y C 1.618 177.622 175.900 0.173 0.000 1.252 91 Y CA 1.270 59.466 58.100 0.160 0.000 1.576 91 Y CB -0.139 38.346 38.460 0.043 0.000 1.223 91 Y HN 0.854 nan 8.280 nan 0.000 0.536 92 N N 2.876 121.462 118.700 -0.191 0.000 2.681 92 N HA -0.289 4.451 4.740 -0.000 0.000 0.250 92 N C -0.337 175.176 175.510 0.005 0.000 1.133 92 N CA 0.615 53.606 53.050 -0.098 0.000 0.732 92 N CB -0.842 37.661 38.487 0.027 0.000 1.107 92 N HN 0.726 nan 8.380 nan 0.000 0.559 93 A N -0.099 122.761 122.820 0.068 0.000 2.630 93 A HA 0.290 4.610 4.320 -0.000 0.000 0.290 93 A C 0.304 177.957 177.584 0.115 0.000 1.267 93 A CA 0.152 52.295 52.037 0.175 0.000 0.950 93 A CB 0.511 19.676 19.000 0.275 0.000 1.144 93 A HN 0.292 nan 8.150 nan 0.000 0.527 94 S N 0.242 115.811 115.700 -0.217 0.000 2.433 94 S HA 0.642 5.112 4.470 -0.000 0.000 0.310 94 S C -1.368 173.110 174.600 -0.203 0.000 1.097 94 S CA -0.259 57.776 58.200 -0.275 0.000 1.103 94 S CB 0.072 62.767 63.200 -0.842 0.000 0.992 94 S HN 0.290 nan 8.310 nan 0.000 0.469 95 Y N 2.767 123.036 120.300 -0.053 0.000 2.328 95 Y HA 0.306 4.856 4.550 -0.000 0.000 0.337 95 Y C 0.457 176.372 175.900 0.026 0.000 0.966 95 Y CA -1.030 57.072 58.100 0.005 0.000 1.136 95 Y CB 1.018 39.502 38.460 0.040 0.000 1.170 95 Y HN 0.674 nan 8.280 nan 0.000 0.470 96 D N 2.628 123.108 120.400 0.135 0.000 2.708 96 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 96 D C 1.378 177.778 176.300 0.166 0.000 1.146 96 D CA 1.822 55.907 54.000 0.142 0.000 0.662 96 D CB -1.084 39.800 40.800 0.140 0.000 1.059 96 D HN 1.085 nan 8.370 nan 0.000 0.428 97 G N -1.168 107.714 108.800 0.137 0.000 2.175 97 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.265 97 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.265 97 G C 1.182 176.177 174.900 0.159 0.000 0.979 97 G CA 1.009 46.219 45.100 0.184 0.000 0.663 97 G HN 1.664 nan 8.290 nan 0.000 0.533 98 G N -0.599 108.259 108.800 0.097 0.000 2.258 98 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.274 98 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.274 98 G C 1.184 176.081 174.900 -0.005 0.000 1.021 98 G CA 0.938 46.087 45.100 0.081 0.000 0.798 98 G HN 1.573 nan 8.290 nan 0.000 0.507 99 I N -0.529 119.939 120.570 -0.171 0.000 2.248 99 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 99 I C 2.544 178.434 176.117 -0.378 0.000 1.107 99 I CA 2.012 63.059 61.300 -0.422 0.000 1.373 99 I CB -0.087 37.411 38.000 -0.835 0.000 1.055 99 I HN 0.466 nan 8.210 nan 0.000 0.418 100 H N 0.482 119.539 119.070 -0.021 0.000 2.387 100 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 100 H C 1.698 177.002 175.328 -0.039 0.000 1.090 100 H CA 1.607 57.667 56.048 0.020 0.000 1.332 100 H CB -0.455 29.352 29.762 0.076 0.000 1.386 100 H HN 0.481 nan 8.280 nan 0.000 0.516 101 D N 0.593 121.039 120.400 0.076 0.000 2.183 101 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 101 D C 2.271 178.626 176.300 0.092 0.000 0.969 101 D CA 0.271 54.290 54.000 0.031 0.000 0.842 101 D CB 0.187 41.037 40.800 0.084 0.000 0.957 101 D HN 0.224 nan 8.370 nan 0.000 0.484 102 I N 1.057 121.689 120.570 0.103 0.000 2.179 102 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 102 I C 2.632 178.797 176.117 0.079 0.000 1.088 102 I CA 0.642 62.037 61.300 0.157 0.000 1.357 102 I CB -1.260 36.791 38.000 0.085 0.000 1.051 102 I HN -0.103 nan 8.210 nan 0.000 0.409 103 V N 1.666 121.514 119.914 -0.111 0.000 2.343 103 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 103 V C 2.305 178.387 176.094 -0.021 0.000 1.051 103 V CA 1.781 63.976 62.300 -0.174 0.000 1.036 103 V CB -0.844 30.692 31.823 -0.478 0.000 0.654 103 V HN 0.401 nan 8.190 nan 0.000 0.451 104 N N -0.940 117.754 118.700 -0.009 0.000 2.166 104 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 104 N C 1.534 177.117 175.510 0.122 0.000 1.019 104 N CA 1.526 54.581 53.050 0.010 0.000 0.856 104 N CB -0.421 38.003 38.487 -0.104 0.000 0.993 104 N HN 0.639 nan 8.380 nan 0.000 0.426 105 W N 1.394 122.770 121.300 0.127 0.000 2.363 105 W HA -0.050 4.610 4.660 0.000 0.000 0.296 105 W C 2.425 179.092 176.519 0.245 0.000 1.212 105 W CA 1.076 58.519 57.345 0.163 0.000 1.260 105 W CB -0.190 29.307 29.460 0.061 0.000 1.131 105 W HN 0.048 nan 8.180 nan 0.000 0.530 106 A N -0.121 122.907 122.820 0.347 0.000 1.930 106 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 106 A C 1.858 179.513 177.584 0.118 0.000 1.175 106 A CA 1.190 53.335 52.037 0.180 0.000 0.627 106 A CB -0.932 18.090 19.000 0.037 0.000 0.815 106 A HN 0.310 nan 8.150 nan 0.000 0.443 107 L N -1.246 120.045 121.223 0.114 0.000 2.275 107 L HA -0.123 4.216 4.340 -0.000 0.000 0.215 107 L C 2.075 178.944 176.870 -0.001 0.000 1.119 107 L CA 0.734 55.589 54.840 0.024 0.000 0.790 107 L CB -0.489 41.563 42.059 -0.012 0.000 0.919 107 L HN 0.495 nan 8.230 nan 0.000 0.443 108 H N -0.348 118.787 119.070 0.108 0.000 2.547 108 H HA 0.062 4.618 4.556 -0.000 0.000 0.266 108 H C 1.510 176.820 175.328 -0.030 0.000 0.988 108 H CA 0.868 57.000 56.048 0.140 0.000 1.147 108 H CB 0.617 30.609 29.762 0.383 0.000 1.365 108 H HN 0.467 nan 8.280 nan 0.000 0.589 109 G N 0.217 109.022 108.800 0.009 0.000 2.148 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.203 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.203 109 G C -0.652 174.074 174.900 -0.291 0.000 0.993 109 G CA -0.440 44.538 45.100 -0.205 0.000 0.661 109 G HN 0.294 nan 8.290 nan 0.000 0.518 110 Y N 0.668 121.050 120.300 0.136 0.000 2.352 110 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 110 Y C 0.665 176.610 175.900 0.075 0.000 0.992 110 Y CA -0.546 57.625 58.100 0.117 0.000 1.100 110 Y CB 1.872 40.409 38.460 0.129 0.000 1.192 110 Y HN 0.421 nan 8.280 nan 0.000 0.458 111 A N 2.887 125.847 122.820 0.233 0.000 2.438 111 A HA 0.483 4.803 4.320 -0.000 0.000 0.280 111 A C -0.159 177.608 177.584 0.305 0.000 1.160 111 A CA -0.096 52.054 52.037 0.188 0.000 0.821 111 A CB -0.516 18.684 19.000 0.333 0.000 1.101 111 A HN 0.708 nan 8.150 nan 0.000 0.515 112 T N 2.816 117.513 114.554 0.238 0.000 2.807 112 T HA 0.537 4.886 4.350 -0.000 0.000 0.279 112 T C -0.986 174.002 174.700 0.479 0.000 0.993 112 T CA -0.141 62.129 62.100 0.284 0.000 0.970 112 T CB 0.876 69.859 68.868 0.192 0.000 0.950 112 T HN 0.493 nan 8.240 nan 0.000 0.441 113 F N 2.280 122.380 119.950 0.249 0.000 2.477 113 F HA 0.663 5.190 4.527 -0.000 0.000 0.335 113 F C 0.141 175.971 175.800 0.050 0.000 1.130 113 F CA -1.314 56.830 58.000 0.241 0.000 0.948 113 F CB 1.216 40.319 39.000 0.172 0.000 1.154 113 F HN 0.635 nan 8.300 nan 0.000 0.439 114 G N 7.646 116.179 108.800 -0.444 0.000 2.741 114 G HA2 0.303 4.263 3.960 -0.000 0.000 0.336 114 G HA3 0.303 4.263 3.960 -0.000 0.000 0.336 114 G C -0.329 174.047 174.900 -0.874 0.000 1.022 114 G CA -0.712 44.082 45.100 -0.509 0.000 1.193 114 G HN 0.796 nan 8.290 nan 0.000 0.455 115 M N 3.133 122.011 119.600 -1.202 0.000 2.269 115 M HA 0.221 4.701 4.480 -0.000 0.000 0.350 115 M C -0.469 175.716 176.300 -0.191 0.000 1.429 115 M CA 0.105 54.952 55.300 -0.756 0.000 1.063 115 M CB 0.321 32.779 32.600 -0.236 0.000 1.841 115 M HN 0.192 nan 8.290 nan 0.000 0.455 116 L N 6.179 127.368 121.223 -0.056 0.000 2.276 116 L HA 0.330 4.670 4.340 -0.000 0.000 0.286 116 L C -0.433 176.478 176.870 0.070 0.000 1.061 116 L CA -0.987 53.921 54.840 0.113 0.000 0.807 116 L CB 1.109 43.193 42.059 0.042 0.000 1.177 116 L HN 0.445 nan 8.230 nan 0.000 0.429 117 V N 4.154 124.124 119.914 0.094 0.000 2.521 117 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 117 V C 0.797 176.828 176.094 -0.106 0.000 1.034 117 V CA -0.585 61.670 62.300 -0.074 0.000 1.045 117 V CB 0.272 31.985 31.823 -0.184 0.000 0.974 117 V HN 0.727 nan 8.190 nan 0.000 0.480 118 R N 4.141 124.558 120.500 -0.139 0.000 2.870 118 R HA -0.055 4.285 4.340 -0.000 0.000 0.283 118 R C 1.523 177.760 176.300 -0.105 0.000 0.805 118 R CA 0.942 56.974 56.100 -0.113 0.000 1.110 118 R CB -0.629 29.577 30.300 -0.157 0.000 0.900 118 R HN 1.230 nan 8.270 nan 0.000 0.406 119 G N 1.977 110.759 108.800 -0.029 0.000 2.220 119 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.269 119 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.269 119 G C 0.711 175.588 174.900 -0.038 0.000 0.977 119 G CA 0.939 46.075 45.100 0.060 0.000 0.634 119 G HN 0.659 nan 8.290 nan 0.000 0.539 120 Q N -0.879 118.728 119.800 -0.321 0.000 1.957 120 Q HA 0.359 4.699 4.340 -0.000 0.000 0.251 120 Q C 2.750 178.643 176.000 -0.178 0.000 0.973 120 Q CA 0.572 56.125 55.803 -0.417 0.000 0.862 120 Q CB -0.342 28.049 28.738 -0.579 0.000 0.962 120 Q HN 0.415 nan 8.270 nan 0.000 0.473 121 G N -0.504 108.200 108.800 -0.160 0.000 2.712 121 G HA2 0.340 4.300 3.960 -0.000 0.000 0.212 121 G HA3 0.340 4.300 3.960 -0.000 0.000 0.212 121 G C 0.329 175.176 174.900 -0.088 0.000 1.142 121 G CA 0.657 45.632 45.100 -0.208 0.000 0.789 121 G HN 0.507 nan 8.290 nan 0.000 0.535 122 G N -1.960 106.812 108.800 -0.046 0.000 2.333 122 G HA2 0.501 4.461 3.960 -0.000 0.000 0.288 122 G HA3 0.501 4.461 3.960 -0.000 0.000 0.288 122 G C -0.587 174.291 174.900 -0.036 0.000 1.286 122 G CA 0.195 45.270 45.100 -0.042 0.000 0.865 122 G HN 1.061 nan 8.290 nan 0.000 0.506 123 S N -1.327 114.344 115.700 -0.049 0.000 3.294 123 S HA -0.082 4.388 4.470 -0.000 0.000 0.853 123 S C -0.119 174.461 174.600 -0.034 0.000 1.111 123 S CA 0.773 58.938 58.200 -0.057 0.000 1.104 123 S CB -0.294 62.867 63.200 -0.065 0.000 0.765 123 S HN 1.245 nan 8.310 nan 0.000 0.265 124 E N 0.882 121.061 120.200 -0.034 0.000 2.313 124 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 124 E C -1.034 175.566 176.600 -0.001 0.000 1.038 124 E CA -0.584 55.811 56.400 -0.008 0.000 0.863 124 E CB 0.889 30.583 29.700 -0.010 0.000 1.060 124 E HN 0.485 nan 8.360 nan 0.000 0.402 125 D N 3.031 123.447 120.400 0.026 0.000 2.440 125 D HA 0.077 4.717 4.640 -0.000 0.000 0.252 125 D C 0.472 176.797 176.300 0.041 0.000 1.180 125 D CA -0.353 53.670 54.000 0.038 0.000 0.894 125 D CB 1.340 42.192 40.800 0.086 0.000 1.111 125 D HN 0.532 nan 8.370 nan 0.000 0.544 126 T N -0.454 114.112 114.554 0.020 0.000 3.113 126 T HA 0.002 4.352 4.350 -0.000 0.000 0.256 126 T C 1.032 175.740 174.700 0.013 0.000 1.131 126 T CA -0.096 62.010 62.100 0.010 0.000 1.074 126 T CB -0.214 68.647 68.868 -0.012 0.000 0.944 126 T HN 0.280 nan 8.240 nan 0.000 0.516 127 S N 1.604 117.324 115.700 0.034 0.000 2.533 127 S HA 0.379 4.849 4.470 -0.000 0.000 0.282 127 S C 0.253 174.888 174.600 0.059 0.000 1.304 127 S CA -0.894 57.338 58.200 0.053 0.000 1.063 127 S CB 0.486 63.743 63.200 0.095 0.000 0.881 127 S HN 0.220 nan 8.310 nan 0.000 0.493 128 V N 3.537 123.481 119.914 0.051 0.000 3.051 128 V HA 0.189 4.309 4.120 -0.000 0.000 0.306 128 V C 0.910 177.044 176.094 0.066 0.000 1.083 128 V CA -0.277 62.054 62.300 0.052 0.000 1.104 128 V CB 1.242 33.090 31.823 0.041 0.000 1.027 128 V HN 1.029 nan 8.190 nan 0.000 0.483 129 T N 5.780 120.377 114.554 0.072 0.000 2.811 129 T HA 0.249 4.599 4.350 -0.000 0.000 0.309 129 T C -1.489 173.263 174.700 0.086 0.000 1.005 129 T CA -0.650 61.507 62.100 0.095 0.000 0.955 129 T CB 1.149 70.093 68.868 0.126 0.000 0.970 129 T HN 0.616 nan 8.240 nan 0.000 0.496 130 P HA 0.050 nan 4.420 nan 0.000 0.216 130 P C 0.871 178.218 177.300 0.078 0.000 1.153 130 P CA 0.859 64.003 63.100 0.073 0.000 0.858 130 P CB 0.239 31.982 31.700 0.071 0.000 0.789 131 G N -2.868 105.996 108.800 0.107 0.000 2.570 131 G HA2 0.487 4.447 3.960 -0.000 0.000 0.310 131 G HA3 0.487 4.447 3.960 -0.000 0.000 0.310 131 G C -0.745 174.225 174.900 0.117 0.000 1.266 131 G CA -0.220 44.938 45.100 0.096 0.000 0.825 131 G HN 0.186 nan 8.290 nan 0.000 0.483 132 G N -0.965 107.884 108.800 0.082 0.000 2.544 132 G HA2 0.579 4.539 3.960 -0.000 0.000 0.242 132 G HA3 0.579 4.539 3.960 -0.000 0.000 0.242 132 G C -0.166 174.848 174.900 0.190 0.000 1.247 132 G CA 0.892 46.012 45.100 0.033 0.000 0.840 132 G HN 1.545 nan 8.290 nan 0.000 0.578 133 H N -1.744 117.406 119.070 0.134 0.000 2.967 133 H HA 0.706 5.261 4.556 -0.000 0.000 0.318 133 H C -0.148 175.254 175.328 0.123 0.000 1.375 133 H CA -0.524 55.639 56.048 0.192 0.000 1.132 133 H CB 0.648 30.401 29.762 -0.016 0.000 1.848 133 H HN 0.757 nan 8.280 nan 0.000 0.524 134 A N 0.971 124.003 122.820 0.353 0.000 2.366 134 A HA 0.413 4.733 4.320 -0.000 0.000 0.249 134 A C -0.140 177.541 177.584 0.162 0.000 1.084 134 A CA -0.504 51.642 52.037 0.181 0.000 0.794 134 A CB 0.007 19.102 19.000 0.157 0.000 1.034 134 A HN 0.795 nan 8.150 nan 0.000 0.491 135 L N 1.766 123.010 121.223 0.036 0.000 2.660 135 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 135 L C 0.733 177.581 176.870 -0.036 0.000 1.194 135 L CA 2.260 57.084 54.840 -0.027 0.000 0.945 135 L CB -0.887 41.147 42.059 -0.042 0.000 1.212 135 L HN 1.698 nan 8.230 nan 0.000 0.490 136 G N 4.200 112.900 108.800 -0.167 0.000 2.343 136 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.465 136 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.465 136 G C -0.157 174.499 174.900 -0.407 0.000 1.282 136 G CA -0.167 44.767 45.100 -0.278 0.000 0.996 136 G HN 0.576 nan 8.290 nan 0.000 0.521 137 W N -0.202 121.021 121.300 -0.129 0.000 2.872 137 W HA 0.147 4.807 4.660 -0.000 0.000 0.266 137 W C 2.431 178.697 176.519 -0.421 0.000 1.276 137 W CA 0.535 57.536 57.345 -0.574 0.000 1.471 137 W CB -0.305 28.498 29.460 -1.094 0.000 1.071 137 W HN 0.364 nan 8.180 nan 0.000 0.619 138 M N 0.400 120.107 119.600 0.180 0.000 2.195 138 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 138 M C 1.661 178.020 176.300 0.097 0.000 1.066 138 M CA 2.025 57.458 55.300 0.222 0.000 1.089 138 M CB -2.043 30.676 32.600 0.197 0.000 1.377 138 M HN -0.031 nan 8.290 nan 0.000 0.411 139 T N -3.624 110.859 114.554 -0.118 0.000 3.129 139 T HA 0.189 4.539 4.350 -0.000 0.000 0.267 139 T C 0.446 174.922 174.700 -0.373 0.000 1.018 139 T CA -0.462 61.471 62.100 -0.278 0.000 0.903 139 T CB 0.241 68.813 68.868 -0.492 0.000 1.067 139 T HN 0.204 nan 8.240 nan 0.000 0.549 140 K N 1.696 121.803 120.400 -0.487 0.000 2.402 140 K HA 0.391 4.711 4.320 -0.000 0.000 0.285 140 K C 1.245 177.744 176.600 -0.167 0.000 1.054 140 K CA 0.792 56.733 56.287 -0.575 0.000 1.001 140 K CB -0.449 31.721 32.500 -0.549 0.000 0.946 140 K HN 0.422 nan 8.250 nan 0.000 0.473 141 G N 4.589 113.351 108.800 -0.063 0.000 2.225 141 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.267 141 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.267 141 G C 0.469 175.428 174.900 0.098 0.000 1.024 141 G CA 0.400 45.523 45.100 0.038 0.000 0.784 141 G HN 0.812 nan 8.290 nan 0.000 0.507 142 I N -0.530 120.052 120.570 0.020 0.000 3.001 142 I HA 0.091 4.261 4.170 -0.000 0.000 0.268 142 I C 2.107 178.157 176.117 -0.111 0.000 1.267 142 I CA 0.511 61.757 61.300 -0.091 0.000 1.472 142 I CB 0.032 37.821 38.000 -0.351 0.000 1.089 142 I HN 0.356 nan 8.210 nan 0.000 0.468 143 L N -0.273 120.938 121.223 -0.020 0.000 2.627 143 L HA 0.082 4.422 4.340 -0.000 0.000 0.233 143 L C 0.520 177.392 176.870 0.003 0.000 1.144 143 L CA 0.161 55.013 54.840 0.020 0.000 0.892 143 L CB -0.317 41.785 42.059 0.072 0.000 1.039 143 L HN 0.169 nan 8.230 nan 0.000 0.442 144 S N -0.755 114.936 115.700 -0.015 0.000 2.570 144 S HA 0.175 4.645 4.470 -0.000 0.000 0.286 144 S C 0.590 175.155 174.600 -0.058 0.000 1.143 144 S CA -0.872 57.302 58.200 -0.043 0.000 0.921 144 S CB 1.210 64.399 63.200 -0.018 0.000 1.108 144 S HN 0.329 nan 8.310 nan 0.000 0.456 145 K N 2.348 122.622 120.400 -0.211 0.000 2.211 145 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 145 K C 0.543 177.086 176.600 -0.096 0.000 1.047 145 K CA 1.643 57.733 56.287 -0.328 0.000 0.935 145 K CB -0.208 31.477 32.500 -1.360 0.000 0.728 145 K HN 0.427 nan 8.250 nan 0.000 0.452 146 D N 1.146 121.516 120.400 -0.050 0.000 2.183 146 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 146 D C 1.812 178.197 176.300 0.141 0.000 0.969 146 D CA 1.832 55.900 54.000 0.113 0.000 0.842 146 D CB 0.070 40.921 40.800 0.084 0.000 0.957 146 D HN 0.561 nan 8.370 nan 0.000 0.484 147 T N -2.810 111.806 114.554 0.102 0.000 3.022 147 T HA -0.017 4.333 4.350 -0.000 0.000 0.250 147 T C 0.850 175.605 174.700 0.092 0.000 1.060 147 T CA -0.507 61.656 62.100 0.104 0.000 1.013 147 T CB -0.369 68.546 68.868 0.078 0.000 0.982 147 T HN -0.084 nan 8.240 nan 0.000 0.508 148 Y N 2.411 122.664 120.300 -0.079 0.000 2.712 148 Y HA 0.111 4.661 4.550 -0.000 0.000 0.333 148 Y C 1.397 177.175 175.900 -0.203 0.000 1.225 148 Y CA -1.737 56.245 58.100 -0.197 0.000 1.499 148 Y CB 0.110 38.326 38.460 -0.408 0.000 1.288 148 Y HN 0.224 nan 8.280 nan 0.000 0.575 149 Y N 5.018 124.744 120.300 -0.957 0.000 2.102 149 Y HA -0.381 4.169 4.550 -0.000 0.000 0.280 149 Y C 1.409 176.803 175.900 -0.843 0.000 1.178 149 Y CA 2.355 59.962 58.100 -0.821 0.000 1.146 149 Y CB -0.684 37.271 38.460 -0.842 0.000 0.968 149 Y HN 0.748 nan 8.280 nan 0.000 0.504 150 Y N 0.270 119.925 120.300 -1.074 0.000 2.616 150 Y HA -0.066 4.484 4.550 -0.000 0.000 0.296 150 Y C 2.605 178.165 175.900 -0.565 0.000 1.154 150 Y CA 1.121 58.762 58.100 -0.764 0.000 1.325 150 Y CB -0.461 37.645 38.460 -0.591 0.000 1.007 150 Y HN 0.143 nan 8.280 nan 0.000 0.542 151 R N 0.038 120.331 120.500 -0.346 0.000 2.062 151 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 151 R C 2.509 178.732 176.300 -0.128 0.000 1.136 151 R CA 1.492 57.616 56.100 0.040 0.000 0.948 151 R CB -0.782 29.524 30.300 0.011 0.000 0.845 151 R HN 0.420 nan 8.270 nan 0.000 0.430 152 G N 0.178 108.842 108.800 -0.227 0.000 2.418 152 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 152 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 152 G C 1.452 176.330 174.900 -0.037 0.000 1.158 152 G CA 0.905 45.956 45.100 -0.082 0.000 0.771 152 G HN 0.231 nan 8.290 nan 0.000 0.545 153 V N 0.090 119.909 119.914 -0.159 0.000 2.255 153 V HA -0.223 3.896 4.120 -0.000 0.000 0.247 153 V C 2.476 178.701 176.094 0.220 0.000 1.051 153 V CA 1.603 63.878 62.300 -0.041 0.000 1.018 153 V CB -0.753 30.997 31.823 -0.122 0.000 0.641 153 V HN 0.369 nan 8.190 nan 0.000 0.445 154 Y N 0.135 120.488 120.300 0.088 0.000 2.165 154 Y HA -0.174 4.375 4.550 -0.000 0.000 0.286 154 Y C 2.331 178.274 175.900 0.071 0.000 1.155 154 Y CA 1.019 59.178 58.100 0.099 0.000 1.164 154 Y CB -0.921 37.700 38.460 0.270 0.000 0.978 154 Y HN 0.167 nan 8.280 nan 0.000 0.513 155 L N -0.608 120.777 121.223 0.269 0.000 2.093 155 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 155 L C 1.959 178.936 176.870 0.179 0.000 1.085 155 L CA 1.333 56.276 54.840 0.171 0.000 0.755 155 L CB -0.576 41.526 42.059 0.073 0.000 0.904 155 L HN 0.100 nan 8.230 nan 0.000 0.435 156 D N 0.540 121.059 120.400 0.199 0.000 2.144 156 D HA -0.163 4.476 4.640 -0.000 0.000 0.199 156 D C 2.253 178.745 176.300 0.319 0.000 0.984 156 D CA 1.516 55.681 54.000 0.276 0.000 0.834 156 D CB -0.060 40.865 40.800 0.209 0.000 0.955 156 D HN 0.310 nan 8.370 nan 0.000 0.465 157 A N 0.504 123.463 122.820 0.231 0.000 1.902 157 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 157 A C 2.508 180.217 177.584 0.207 0.000 1.181 157 A CA 1.123 53.323 52.037 0.271 0.000 0.623 157 A CB -0.682 18.250 19.000 -0.114 0.000 0.818 157 A HN 0.149 nan 8.150 nan 0.000 0.443 158 V N 0.039 120.015 119.914 0.104 0.000 2.307 158 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 158 V C 2.673 178.774 176.094 0.011 0.000 1.045 158 V CA 2.270 64.598 62.300 0.047 0.000 1.024 158 V CB -0.771 31.070 31.823 0.029 0.000 0.651 158 V HN 0.606 nan 8.190 nan 0.000 0.449 159 R N 1.144 121.660 120.500 0.026 0.000 2.120 159 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 159 R C 2.099 178.189 176.300 -0.351 0.000 1.123 159 R CA 1.781 57.813 56.100 -0.113 0.000 0.975 159 R CB -1.031 29.277 30.300 0.013 0.000 0.866 159 R HN 0.460 nan 8.270 nan 0.000 0.446 160 A N 0.314 123.057 122.820 -0.129 0.000 1.902 160 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 160 A C 2.239 179.708 177.584 -0.191 0.000 1.181 160 A CA 1.526 53.491 52.037 -0.121 0.000 0.623 160 A CB -0.553 18.703 19.000 0.426 0.000 0.818 160 A HN 0.357 nan 8.150 nan 0.000 0.443 161 L N -0.750 120.422 121.223 -0.085 0.000 2.093 161 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 161 L C 2.530 179.269 176.870 -0.219 0.000 1.085 161 L CA 1.425 56.199 54.840 -0.110 0.000 0.755 161 L CB -0.573 41.468 42.059 -0.031 0.000 0.904 161 L HN 0.466 nan 8.230 nan 0.000 0.435 162 E N -0.339 119.716 120.200 -0.241 0.000 2.106 162 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 162 E C 2.266 178.624 176.600 -0.403 0.000 0.984 162 E CA 1.150 57.390 56.400 -0.266 0.000 0.806 162 E CB -0.043 29.528 29.700 -0.216 0.000 0.750 162 E HN 0.294 nan 8.360 nan 0.000 0.458 163 V N 1.582 121.158 119.914 -0.563 0.000 2.323 163 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 163 V C 2.247 177.611 176.094 -1.216 0.000 1.041 163 V CA 1.061 62.893 62.300 -0.779 0.000 1.025 163 V CB -0.289 31.017 31.823 -0.863 0.000 0.656 163 V HN 0.252 nan 8.190 nan 0.000 0.451 164 I N 0.402 120.377 120.570 -0.991 0.000 2.208 164 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 164 I C 2.595 178.316 176.117 -0.659 0.000 1.097 164 I CA 1.829 62.562 61.300 -0.945 0.000 1.363 164 I CB -1.298 36.484 38.000 -0.363 0.000 1.051 164 I HN 0.499 nan 8.210 nan 0.000 0.413 165 Q N 0.922 120.463 119.800 -0.431 0.000 2.226 165 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 165 Q C 2.098 177.942 176.000 -0.259 0.000 0.975 165 Q CA 2.180 57.825 55.803 -0.264 0.000 0.866 165 Q CB 0.040 28.657 28.738 -0.201 0.000 0.915 165 Q HN 0.594 nan 8.270 nan 0.000 0.440 166 S N -0.633 114.840 115.700 -0.380 0.000 2.522 166 S HA 0.048 4.518 4.470 -0.000 0.000 0.227 166 S C 0.233 174.793 174.600 -0.067 0.000 0.986 166 S CA -0.457 57.604 58.200 -0.233 0.000 0.929 166 S CB -0.155 62.901 63.200 -0.241 0.000 0.769 166 S HN 0.188 nan 8.310 nan 0.000 0.529 167 F N 3.056 122.938 119.950 -0.113 0.000 2.495 167 F HA 0.374 4.900 4.527 -0.000 0.000 0.365 167 F C -1.382 174.392 175.800 -0.043 0.000 1.090 167 F CA -2.775 55.174 58.000 -0.084 0.000 1.235 167 F CB -0.153 38.797 39.000 -0.084 0.000 1.119 167 F HN 0.010 nan 8.300 nan 0.000 0.562 168 P HA -0.195 nan 4.420 nan 0.000 0.215 168 P C 1.335 178.675 177.300 0.067 0.000 1.153 168 P CA 1.527 64.670 63.100 0.072 0.000 0.853 168 P CB 0.065 31.789 31.700 0.040 0.000 0.788 169 E N -0.201 120.063 120.200 0.107 0.000 2.511 169 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 169 E C 0.079 176.765 176.600 0.142 0.000 1.066 169 E CA 0.489 56.949 56.400 0.101 0.000 0.871 169 E CB -0.479 29.328 29.700 0.178 0.000 0.863 169 E HN 0.071 nan 8.360 nan 0.000 0.520 170 V N 2.319 122.337 119.914 0.173 0.000 2.472 170 V HA 0.105 4.225 4.120 -0.000 0.000 0.290 170 V C -0.232 175.900 176.094 0.064 0.000 1.037 170 V CA -0.830 61.570 62.300 0.166 0.000 0.908 170 V CB 1.632 33.575 31.823 0.200 0.000 0.985 170 V HN 0.055 nan 8.190 nan 0.000 0.454 171 D N 3.373 123.808 120.400 0.059 0.000 2.393 171 D HA 0.150 4.790 4.640 -0.000 0.000 0.232 171 D C 1.036 177.328 176.300 -0.013 0.000 1.192 171 D CA -0.341 53.666 54.000 0.012 0.000 0.882 171 D CB 1.358 42.184 40.800 0.043 0.000 1.038 171 D HN 0.611 nan 8.370 nan 0.000 0.499 172 E N 1.855 121.989 120.200 -0.110 0.000 2.273 172 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 172 E C 0.922 177.460 176.600 -0.103 0.000 1.002 172 E CA 1.229 57.535 56.400 -0.156 0.000 0.828 172 E CB -0.173 29.364 29.700 -0.271 0.000 0.747 172 E HN 0.526 nan 8.360 nan 0.000 0.491 173 H N -0.085 118.990 119.070 0.009 0.000 2.539 173 H HA 0.285 4.841 4.556 -0.000 0.000 0.269 173 H C 0.081 175.422 175.328 0.022 0.000 0.980 173 H CA 0.280 56.334 56.048 0.009 0.000 1.152 173 H CB 0.389 30.154 29.762 0.006 0.000 1.407 173 H HN 0.044 nan 8.280 nan 0.000 0.564 174 R N 0.719 121.301 120.500 0.136 0.000 2.782 174 R HA 0.362 4.702 4.340 -0.000 0.000 0.293 174 R C -0.710 175.657 176.300 0.111 0.000 1.333 174 R CA -0.104 56.068 56.100 0.120 0.000 1.479 174 R CB 0.824 31.199 30.300 0.125 0.000 1.306 174 R HN 0.026 nan 8.270 nan 0.000 0.654 175 I N 0.213 120.830 120.570 0.079 0.000 2.404 175 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 175 I C 0.517 176.649 176.117 0.025 0.000 0.992 175 I CA -0.879 60.453 61.300 0.055 0.000 1.149 175 I CB 2.165 40.183 38.000 0.029 0.000 1.315 175 I HN 0.229 nan 8.210 nan 0.000 0.446 176 G N 4.507 113.300 108.800 -0.011 0.000 2.481 176 G HA2 0.683 4.643 3.960 -0.000 0.000 0.315 176 G HA3 0.683 4.643 3.960 -0.000 0.000 0.315 176 G C -0.969 173.886 174.900 -0.074 0.000 1.231 176 G CA -0.566 44.509 45.100 -0.042 0.000 0.968 176 G HN 0.487 nan 8.290 nan 0.000 0.482 177 V N -0.318 119.579 119.914 -0.028 0.000 2.448 177 V HA 0.853 4.973 4.120 -0.000 0.000 0.295 177 V C -0.032 176.058 176.094 -0.005 0.000 1.025 177 V CA -0.934 61.373 62.300 0.011 0.000 0.859 177 V CB 0.652 32.577 31.823 0.170 0.000 0.988 177 V HN 0.947 nan 8.190 nan 0.000 0.431 178 I N 1.326 121.857 120.570 -0.064 0.000 3.074 178 I HA 1.130 5.300 4.170 -0.000 0.000 0.310 178 I C -0.005 176.140 176.117 0.046 0.000 1.153 178 I CA -0.747 60.521 61.300 -0.054 0.000 0.993 178 I CB 2.437 40.307 38.000 -0.217 0.000 1.237 178 I HN 1.145 nan 8.210 nan 0.000 0.443 179 G N 0.902 109.739 108.800 0.062 0.000 2.340 179 G HA2 0.510 4.470 3.960 -0.000 0.000 0.300 179 G HA3 0.510 4.470 3.960 -0.000 0.000 0.300 179 G C -1.485 173.434 174.900 0.033 0.000 1.488 179 G CA -0.246 44.918 45.100 0.106 0.000 0.878 179 G HN 1.076 nan 8.290 nan 0.000 0.618 180 G N -0.768 108.056 108.800 0.040 0.000 2.452 180 G HA2 0.730 4.690 3.960 -0.000 0.000 0.324 180 G HA3 0.730 4.690 3.960 -0.000 0.000 0.324 180 G C 0.574 175.519 174.900 0.076 0.000 1.214 180 G CA 1.022 46.059 45.100 -0.105 0.000 0.947 180 G HN 2.178 nan 8.290 nan 0.000 0.478 181 S N 0.533 116.303 115.700 0.117 0.000 4.150 181 S HA -0.407 4.063 4.470 -0.000 0.000 0.575 181 S C 2.049 176.816 174.600 0.278 0.000 1.878 181 S CA 2.278 60.700 58.200 0.371 0.000 4.245 181 S CB -1.598 61.909 63.200 0.512 0.000 0.231 181 S HN 1.154 nan 8.310 nan 0.000 0.469 182 Q N 1.170 121.126 119.800 0.261 0.000 2.135 182 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 182 Q C 2.146 178.255 176.000 0.181 0.000 0.981 182 Q CA 2.228 58.212 55.803 0.302 0.000 0.856 182 Q CB -1.109 27.845 28.738 0.360 0.000 0.902 182 Q HN 0.789 nan 8.270 nan 0.000 0.425 183 G N -0.250 108.650 108.800 0.167 0.000 2.408 183 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 183 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 183 G C 1.300 176.258 174.900 0.097 0.000 1.150 183 G CA 0.548 45.743 45.100 0.158 0.000 0.776 183 G HN 0.520 nan 8.290 nan 0.000 0.542 184 G N 1.014 109.851 108.800 0.062 0.000 2.408 184 G HA2 0.089 4.049 3.960 -0.000 0.000 0.217 184 G HA3 0.089 4.049 3.960 -0.000 0.000 0.217 184 G C 2.013 176.897 174.900 -0.026 0.000 1.150 184 G CA 1.431 46.536 45.100 0.008 0.000 0.776 184 G HN 0.593 nan 8.290 nan 0.000 0.542 185 A N 0.642 123.457 122.820 -0.007 0.000 1.898 185 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 185 A C 2.410 179.842 177.584 -0.252 0.000 1.181 185 A CA 1.111 53.104 52.037 -0.072 0.000 0.620 185 A CB -0.397 18.606 19.000 0.006 0.000 0.819 185 A HN 0.339 nan 8.150 nan 0.000 0.442 186 L N -0.842 120.185 121.223 -0.327 0.000 2.083 186 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 186 L C 3.091 179.513 176.870 -0.747 0.000 1.083 186 L CA 0.997 55.414 54.840 -0.704 0.000 0.752 186 L CB -0.593 40.869 42.059 -0.995 0.000 0.899 186 L HN 0.468 nan 8.230 nan 0.000 0.433 187 A N 0.409 123.007 122.820 -0.370 0.000 1.877 187 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 187 A C 2.196 179.713 177.584 -0.112 0.000 1.186 187 A CA 1.445 53.447 52.037 -0.059 0.000 0.620 187 A CB -0.566 18.500 19.000 0.110 0.000 0.822 187 A HN 0.326 nan 8.150 nan 0.000 0.443 188 I N -0.375 120.111 120.570 -0.140 0.000 2.252 188 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 188 I C 2.964 178.967 176.117 -0.189 0.000 1.102 188 I CA 1.011 62.237 61.300 -0.123 0.000 1.385 188 I CB -0.315 37.627 38.000 -0.096 0.000 1.064 188 I HN 0.366 nan 8.210 nan 0.000 0.414 189 A N 0.716 123.333 122.820 -0.338 0.000 1.902 189 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 189 A C 2.536 179.899 177.584 -0.369 0.000 1.181 189 A CA 1.751 53.508 52.037 -0.467 0.000 0.623 189 A CB -0.758 17.630 19.000 -1.021 0.000 0.818 189 A HN 0.426 nan 8.150 nan 0.000 0.443 190 A N -0.066 122.553 122.820 -0.335 0.000 1.877 190 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 190 A C 2.481 180.010 177.584 -0.090 0.000 1.186 190 A CA 2.061 53.987 52.037 -0.184 0.000 0.620 190 A CB -1.008 17.932 19.000 -0.100 0.000 0.822 190 A HN 1.088 nan 8.150 nan 0.000 0.443 191 A N -0.508 122.271 122.820 -0.068 0.000 2.015 191 A HA 0.242 4.562 4.320 -0.000 0.000 0.219 191 A C 2.342 179.919 177.584 -0.011 0.000 1.163 191 A CA 1.799 53.821 52.037 -0.025 0.000 0.646 191 A CB -0.680 18.313 19.000 -0.012 0.000 0.806 191 A HN 0.986 nan 8.150 nan 0.000 0.448 192 A N -0.699 122.109 122.820 -0.020 0.000 1.970 192 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 192 A C 1.891 179.546 177.584 0.119 0.000 1.170 192 A CA 1.004 53.093 52.037 0.087 0.000 0.645 192 A CB -0.279 18.758 19.000 0.063 0.000 0.816 192 A HN 0.436 nan 8.150 nan 0.000 0.447 193 L N -1.077 120.137 121.223 -0.015 0.000 2.585 193 L HA 0.184 4.523 4.340 -0.000 0.000 0.226 193 L C 0.828 177.668 176.870 -0.051 0.000 1.113 193 L CA 0.323 55.138 54.840 -0.041 0.000 0.876 193 L CB 0.323 42.302 42.059 -0.133 0.000 1.072 193 L HN 0.334 nan 8.230 nan 0.000 0.468 194 S N -0.430 115.244 115.700 -0.043 0.000 2.546 194 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 194 S C -0.496 174.085 174.600 -0.032 0.000 1.121 194 S CA -0.711 57.464 58.200 -0.041 0.000 0.887 194 S CB 1.530 64.710 63.200 -0.032 0.000 1.094 194 S HN 0.279 nan 8.310 nan 0.000 0.474 195 D N 3.503 123.883 120.400 -0.035 0.000 2.368 195 D HA 0.150 4.790 4.640 -0.000 0.000 0.218 195 D C 1.367 177.662 176.300 -0.008 0.000 1.112 195 D CA -0.126 53.860 54.000 -0.023 0.000 0.834 195 D CB -0.221 40.561 40.800 -0.031 0.000 0.953 195 D HN 0.538 nan 8.370 nan 0.000 0.505 196 I N 0.719 121.281 120.570 -0.012 0.000 2.202 196 I HA -0.044 4.126 4.170 -0.000 0.000 0.242 196 I C -1.094 175.029 176.117 0.010 0.000 1.091 196 I CA 0.388 61.684 61.300 -0.006 0.000 1.368 196 I CB -1.283 36.697 38.000 -0.032 0.000 1.058 196 I HN -0.006 nan 8.210 nan 0.000 0.410 197 P HA -0.039 nan 4.420 nan 0.000 0.268 197 P C 0.063 177.372 177.300 0.015 0.000 1.205 197 P CA 0.432 63.542 63.100 0.016 0.000 0.771 197 P CB 1.086 32.799 31.700 0.022 0.000 0.858 198 K N 1.932 122.342 120.400 0.016 0.000 2.202 198 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 198 K C 0.596 177.173 176.600 -0.038 0.000 1.051 198 K CA 0.698 56.984 56.287 -0.002 0.000 0.977 198 K CB 0.301 32.809 32.500 0.015 0.000 0.792 198 K HN 0.459 nan 8.250 nan 0.000 0.469 199 V N -1.768 118.136 119.914 -0.017 0.000 3.130 199 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 199 V C -0.941 175.202 176.094 0.083 0.000 1.158 199 V CA -1.028 61.281 62.300 0.015 0.000 1.029 199 V CB 2.073 33.881 31.823 -0.025 0.000 1.057 199 V HN -0.238 nan 8.190 nan 0.000 0.436 200 V N 1.659 121.655 119.914 0.137 0.000 2.638 200 V HA 0.704 4.823 4.120 -0.000 0.000 0.306 200 V C -0.730 175.380 176.094 0.027 0.000 1.052 200 V CA -0.465 61.877 62.300 0.069 0.000 0.885 200 V CB 1.981 33.821 31.823 0.029 0.000 0.999 200 V HN 0.843 nan 8.190 nan 0.000 0.424 201 V N 3.443 123.356 119.914 -0.002 0.000 2.482 201 V HA 0.836 4.956 4.120 -0.000 0.000 0.295 201 V C -0.025 176.067 176.094 -0.004 0.000 1.026 201 V CA -0.423 61.850 62.300 -0.044 0.000 0.856 201 V CB 1.726 33.526 31.823 -0.038 0.000 1.001 201 V HN 1.016 nan 8.190 nan 0.000 0.424 202 A N 3.343 126.153 122.820 -0.016 0.000 2.340 202 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 202 A C -0.906 176.572 177.584 -0.178 0.000 1.195 202 A CA -0.646 51.355 52.037 -0.061 0.000 0.769 202 A CB 0.694 19.663 19.000 -0.053 0.000 1.163 202 A HN 0.780 nan 8.150 nan 0.000 0.472 203 D N 2.351 122.560 120.400 -0.318 0.000 2.317 203 D HA 0.391 5.031 4.640 -0.000 0.000 0.252 203 D C -0.193 175.530 176.300 -0.961 0.000 1.174 203 D CA 0.441 53.956 54.000 -0.808 0.000 0.866 203 D CB 0.002 40.160 40.800 -1.070 0.000 1.127 203 D HN 0.569 nan 8.370 nan 0.000 0.467 204 Y N -0.695 119.543 120.300 -0.103 0.000 3.010 204 Y HA -0.199 4.350 4.550 -0.000 0.000 0.208 204 Y C -2.347 173.621 175.900 0.114 0.000 1.265 204 Y CA -1.325 56.786 58.100 0.019 0.000 0.797 204 Y CB -2.332 36.174 38.460 0.076 0.000 1.228 204 Y HN 0.283 nan 8.280 nan 0.000 0.393 205 P HA -0.032 nan 4.420 nan 0.000 0.264 205 P C 0.071 177.534 177.300 0.272 0.000 1.183 205 P CA 0.288 63.481 63.100 0.155 0.000 0.763 205 P CB 0.467 32.206 31.700 0.065 0.000 0.807 206 Y N 4.427 124.786 120.300 0.099 0.000 2.436 206 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 206 Y C 0.977 176.873 175.900 -0.007 0.000 1.318 206 Y CA -0.923 57.198 58.100 0.034 0.000 1.493 206 Y CB 0.209 38.654 38.460 -0.026 0.000 1.547 206 Y HN 0.222 nan 8.280 nan 0.000 0.549 207 L N 1.825 122.632 121.223 -0.693 0.000 3.660 207 L HA -0.244 4.096 4.340 -0.000 0.000 0.440 207 L C -0.385 176.117 176.870 -0.614 0.000 1.262 207 L CA 0.943 55.395 54.840 -0.647 0.000 0.837 207 L CB -2.091 39.840 42.059 -0.214 0.000 1.689 207 L HN 0.451 nan 8.230 nan 0.000 0.890 208 S N 0.410 115.804 115.700 -0.511 0.000 2.557 208 S HA 0.612 5.082 4.470 -0.000 0.000 0.291 208 S C 0.428 174.816 174.600 -0.353 0.000 1.116 208 S CA -0.119 57.877 58.200 -0.339 0.000 0.992 208 S CB 1.618 64.772 63.200 -0.077 0.000 1.028 208 S HN 0.507 nan 8.310 nan 0.000 0.484 209 N N 3.019 121.565 118.700 -0.256 0.000 2.714 209 N HA -0.168 4.572 4.740 -0.000 0.000 0.253 209 N C 0.102 175.531 175.510 -0.135 0.000 1.024 209 N CA 0.747 53.726 53.050 -0.119 0.000 0.726 209 N CB -1.808 36.681 38.487 0.003 0.000 0.908 209 N HN 0.592 nan 8.380 nan 0.000 0.542 210 F N 0.457 120.404 119.950 -0.005 0.000 2.087 210 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 210 F C 2.156 177.988 175.800 0.053 0.000 1.100 210 F CA 2.090 60.108 58.000 0.029 0.000 1.226 210 F CB -0.296 38.828 39.000 0.207 0.000 0.983 210 F HN 0.420 nan 8.300 nan 0.000 0.479 211 E N -0.674 119.612 120.200 0.143 0.000 2.153 211 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 211 E C 2.281 178.845 176.600 -0.061 0.000 0.988 211 E CA 1.064 57.375 56.400 -0.148 0.000 0.811 211 E CB -0.177 29.306 29.700 -0.362 0.000 0.746 211 E HN 0.359 nan 8.360 nan 0.000 0.466 212 R N 0.330 120.815 120.500 -0.026 0.000 2.140 212 R HA 0.071 4.410 4.340 -0.000 0.000 0.213 212 R C 2.222 178.488 176.300 -0.058 0.000 1.059 212 R CA 0.857 56.943 56.100 -0.024 0.000 1.000 212 R CB -0.029 30.283 30.300 0.019 0.000 0.910 212 R HN 0.107 nan 8.270 nan 0.000 0.455 213 A N 1.151 123.879 122.820 -0.153 0.000 1.892 213 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 213 A C 2.152 179.640 177.584 -0.161 0.000 1.188 213 A CA 1.991 53.806 52.037 -0.370 0.000 0.631 213 A CB -0.934 17.416 19.000 -1.084 0.000 0.822 213 A HN 0.335 nan 8.150 nan 0.000 0.447 214 V N -2.733 117.192 119.914 0.018 0.000 2.913 214 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 214 V C 1.127 177.303 176.094 0.137 0.000 1.098 214 V CA 2.402 64.797 62.300 0.160 0.000 1.121 214 V CB -0.638 31.389 31.823 0.341 0.000 0.714 214 V HN 0.369 nan 8.190 nan 0.000 0.487 215 D N -0.476 119.974 120.400 0.084 0.000 2.389 215 D HA 0.210 4.850 4.640 -0.000 0.000 0.206 215 D C 1.733 178.070 176.300 0.062 0.000 1.055 215 D CA 0.735 54.777 54.000 0.069 0.000 0.856 215 D CB 1.167 41.990 40.800 0.038 0.000 0.957 215 D HN 0.474 nan 8.370 nan 0.000 0.509 216 V N 0.060 120.012 119.914 0.063 0.000 3.359 216 V HA 0.319 4.438 4.120 -0.000 0.000 0.245 216 V C 1.008 177.217 176.094 0.191 0.000 1.247 216 V CA 0.112 62.479 62.300 0.111 0.000 1.145 216 V CB 0.232 32.090 31.823 0.059 0.000 0.906 216 V HN 0.100 nan 8.190 nan 0.000 0.464 217 A N 0.395 123.308 122.820 0.155 0.000 2.520 217 A HA 0.372 4.692 4.320 -0.000 0.000 0.235 217 A C 0.643 178.297 177.584 0.117 0.000 1.065 217 A CA 0.504 52.655 52.037 0.190 0.000 0.764 217 A CB 0.105 19.269 19.000 0.273 0.000 1.002 217 A HN 0.445 nan 8.150 nan 0.000 0.502 218 L N 0.385 121.633 121.223 0.040 0.000 2.858 218 L HA 0.281 4.621 4.340 -0.000 0.000 0.251 218 L C 0.457 177.320 176.870 -0.011 0.000 1.149 218 L CA 0.224 55.051 54.840 -0.023 0.000 0.955 218 L CB -0.094 41.873 42.059 -0.154 0.000 1.289 218 L HN 0.720 nan 8.230 nan 0.000 0.542 219 E N -0.497 119.713 120.200 0.017 0.000 2.456 219 E HA 0.348 4.698 4.350 -0.000 0.000 0.276 219 E C -0.888 175.738 176.600 0.044 0.000 0.981 219 E CA -0.878 55.529 56.400 0.012 0.000 0.814 219 E CB 1.558 31.240 29.700 -0.029 0.000 1.382 219 E HN -0.113 nan 8.360 nan 0.000 0.459 220 Q N 0.812 120.629 119.800 0.027 0.000 2.492 220 Q HA 0.138 4.478 4.340 -0.000 0.000 0.238 220 Q C -1.733 174.227 176.000 -0.067 0.000 1.045 220 Q CA -1.135 54.684 55.803 0.026 0.000 0.934 220 Q CB 0.019 28.784 28.738 0.046 0.000 1.276 220 Q HN 0.287 nan 8.270 nan 0.000 0.521 221 P HA 0.075 nan 4.420 nan 0.000 0.267 221 P C 0.457 177.812 177.300 0.092 0.000 1.289 221 P CA 0.226 63.259 63.100 -0.111 0.000 0.866 221 P CB 0.179 31.547 31.700 -0.553 0.000 1.309 222 Y N 0.933 121.363 120.300 0.216 0.000 2.207 222 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 222 Y C 2.042 178.030 175.900 0.147 0.000 1.156 222 Y CA 1.105 59.347 58.100 0.236 0.000 1.182 222 Y CB -1.377 37.227 38.460 0.239 0.000 0.979 222 Y HN -0.116 nan 8.280 nan 0.000 0.521 223 L N -0.216 121.173 121.223 0.276 0.000 2.549 223 L HA -0.178 4.162 4.340 -0.000 0.000 0.230 223 L C 1.906 178.846 176.870 0.116 0.000 1.162 223 L CA 0.911 55.857 54.840 0.175 0.000 0.834 223 L CB -0.529 41.611 42.059 0.135 0.000 0.947 223 L HN 0.300 nan 8.230 nan 0.000 0.452 224 E N 0.584 120.851 120.200 0.111 0.000 2.204 224 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 224 E C 2.250 178.853 176.600 0.006 0.000 0.989 224 E CA 0.988 57.428 56.400 0.068 0.000 0.824 224 E CB -0.010 29.737 29.700 0.079 0.000 0.756 224 E HN 0.575 nan 8.360 nan 0.000 0.477 225 I N 1.479 122.032 120.570 -0.029 0.000 2.252 225 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 225 I C 1.669 177.561 176.117 -0.375 0.000 1.102 225 I CA 0.916 62.052 61.300 -0.273 0.000 1.385 225 I CB -0.299 37.581 38.000 -0.201 0.000 1.064 225 I HN 0.058 nan 8.210 nan 0.000 0.414 226 N N 0.686 119.358 118.700 -0.047 0.000 2.120 226 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 226 N C 1.931 177.475 175.510 0.057 0.000 1.024 226 N CA 1.500 54.606 53.050 0.094 0.000 0.852 226 N CB -0.426 38.152 38.487 0.151 0.000 1.003 226 N HN 0.143 nan 8.380 nan 0.000 0.424 227 S N -0.182 115.539 115.700 0.036 0.000 2.383 227 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 227 S C 1.668 176.287 174.600 0.032 0.000 1.030 227 S CA 0.769 58.995 58.200 0.043 0.000 1.002 227 S CB -0.446 62.784 63.200 0.049 0.000 0.829 227 S HN 0.443 nan 8.310 nan 0.000 0.467 228 Y N 1.652 121.858 120.300 -0.157 0.000 2.145 228 Y HA -0.148 4.401 4.550 -0.000 0.000 0.286 228 Y C 1.692 177.554 175.900 -0.063 0.000 1.145 228 Y CA 1.260 59.254 58.100 -0.176 0.000 1.148 228 Y CB -0.561 37.687 38.460 -0.353 0.000 0.981 228 Y HN 0.187 nan 8.280 nan 0.000 0.507 229 F N 0.267 120.171 119.950 -0.077 0.000 2.293 229 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 229 F C 2.387 178.111 175.800 -0.127 0.000 1.086 229 F CA 1.214 59.124 58.000 -0.150 0.000 1.375 229 F CB -0.929 38.063 39.000 -0.013 0.000 1.045 229 F HN -0.007 nan 8.300 nan 0.000 0.516 230 R N -0.036 120.523 120.500 0.098 0.000 2.092 230 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 230 R C 2.119 178.411 176.300 -0.014 0.000 1.119 230 R CA 1.082 57.210 56.100 0.046 0.000 0.970 230 R CB -0.224 30.104 30.300 0.046 0.000 0.864 230 R HN 0.221 nan 8.270 nan 0.000 0.440 231 R N -0.336 120.124 120.500 -0.066 0.000 2.240 231 R HA 0.059 4.399 4.340 -0.000 0.000 0.203 231 R C -0.108 176.108 176.300 -0.141 0.000 1.011 231 R CA 0.512 56.556 56.100 -0.092 0.000 1.007 231 R CB 0.188 30.438 30.300 -0.084 0.000 0.911 231 R HN 0.075 nan 8.270 nan 0.000 0.468 232 N N -0.381 118.192 118.700 -0.212 0.000 2.762 232 N HA 0.016 4.756 4.740 -0.000 0.000 0.252 232 N C -0.119 175.325 175.510 -0.110 0.000 1.269 232 N CA -0.169 52.756 53.050 -0.207 0.000 0.799 232 N CB 1.705 39.943 38.487 -0.416 0.000 1.173 232 N HN -0.022 nan 8.380 nan 0.000 0.516 233 S N -0.807 114.857 115.700 -0.061 0.000 2.555 233 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 233 S C 0.689 175.265 174.600 -0.041 0.000 0.978 233 S CA -0.044 58.134 58.200 -0.037 0.000 0.934 233 S CB -0.050 63.136 63.200 -0.024 0.000 0.766 233 S HN 0.436 nan 8.310 nan 0.000 0.533 234 D N 3.394 123.771 120.400 -0.039 0.000 2.472 234 D HA 0.103 4.743 4.640 -0.000 0.000 0.248 234 D C -1.559 174.717 176.300 -0.040 0.000 1.174 234 D CA -1.646 52.336 54.000 -0.029 0.000 0.883 234 D CB 1.213 42.004 40.800 -0.015 0.000 1.149 234 D HN 0.062 nan 8.370 nan 0.000 0.488 235 P HA -0.135 nan 4.420 nan 0.000 0.216 235 P C 1.019 178.293 177.300 -0.043 0.000 1.150 235 P CA 1.377 64.443 63.100 -0.057 0.000 0.843 235 P CB 0.262 31.939 31.700 -0.039 0.000 0.787 236 K N -0.855 119.535 120.400 -0.016 0.000 2.283 236 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 236 K C 1.799 178.412 176.600 0.022 0.000 1.048 236 K CA 0.713 57.002 56.287 0.004 0.000 0.948 236 K CB -0.546 31.961 32.500 0.011 0.000 0.742 236 K HN -0.016 nan 8.250 nan 0.000 0.458 237 V N 0.907 120.836 119.914 0.024 0.000 2.453 237 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 237 V C 2.159 178.319 176.094 0.110 0.000 1.048 237 V CA 1.634 63.987 62.300 0.089 0.000 1.049 237 V CB -0.227 31.650 31.823 0.091 0.000 0.672 237 V HN 0.365 nan 8.190 nan 0.000 0.457 238 E N 0.087 120.245 120.200 -0.071 0.000 2.051 238 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 238 E C 2.279 178.848 176.600 -0.052 0.000 0.991 238 E CA 1.525 57.709 56.400 -0.360 0.000 0.799 238 E CB -0.044 29.248 29.700 -0.680 0.000 0.748 238 E HN 0.720 nan 8.360 nan 0.000 0.449 239 E N 0.550 120.762 120.200 0.020 0.000 2.058 239 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 239 E C 2.059 178.727 176.600 0.113 0.000 0.997 239 E CA 1.494 57.952 56.400 0.097 0.000 0.801 239 E CB -0.005 29.723 29.700 0.047 0.000 0.746 239 E HN -0.071 nan 8.360 nan 0.000 0.450 240 K N 0.685 121.133 120.400 0.080 0.000 2.057 240 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 240 K C 1.823 178.459 176.600 0.060 0.000 1.049 240 K CA 1.527 57.858 56.287 0.073 0.000 0.931 240 K CB -0.576 31.965 32.500 0.069 0.000 0.714 240 K HN 0.222 nan 8.250 nan 0.000 0.440 241 A N -0.276 122.582 122.820 0.064 0.000 1.883 241 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 241 A C 2.177 179.677 177.584 -0.141 0.000 1.186 241 A CA 1.602 53.612 52.037 -0.045 0.000 0.624 241 A CB -0.937 18.120 19.000 0.094 0.000 0.822 241 A HN 0.391 nan 8.150 nan 0.000 0.444 242 F N -0.242 119.759 119.950 0.085 0.000 2.293 242 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 242 F C 2.384 178.182 175.800 -0.003 0.000 1.086 242 F CA 1.261 59.280 58.000 0.032 0.000 1.375 242 F CB 0.040 39.071 39.000 0.052 0.000 1.045 242 F HN 0.397 nan 8.300 nan 0.000 0.516 243 E N 0.188 120.490 120.200 0.171 0.000 2.051 243 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 243 E C 1.956 178.645 176.600 0.149 0.000 0.991 243 E CA 1.835 58.306 56.400 0.118 0.000 0.799 243 E CB -0.094 29.673 29.700 0.111 0.000 0.748 243 E HN 0.246 nan 8.360 nan 0.000 0.449 244 T N 1.809 116.419 114.554 0.094 0.000 2.708 244 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 244 T C 1.959 176.731 174.700 0.120 0.000 1.037 244 T CA 1.306 63.456 62.100 0.084 0.000 1.146 244 T CB -0.269 68.510 68.868 -0.150 0.000 0.865 244 T HN 0.161 nan 8.240 nan 0.000 0.435 245 L N 1.719 122.873 121.223 -0.115 0.000 2.127 245 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 245 L C 2.891 179.890 176.870 0.215 0.000 1.089 245 L CA 1.435 56.173 54.840 -0.171 0.000 0.757 245 L CB -0.849 40.891 42.059 -0.531 0.000 0.899 245 L HN 0.408 nan 8.230 nan 0.000 0.434 246 S N -0.922 114.874 115.700 0.159 0.000 2.400 246 S HA -0.240 4.230 4.470 -0.000 0.000 0.232 246 S C 1.835 176.500 174.600 0.109 0.000 1.025 246 S CA 1.048 59.298 58.200 0.084 0.000 0.993 246 S CB -0.803 62.328 63.200 -0.114 0.000 0.808 246 S HN 0.436 nan 8.310 nan 0.000 0.478 247 Y N 0.596 120.962 120.300 0.110 0.000 2.497 247 Y HA 0.177 4.727 4.550 -0.000 0.000 0.292 247 Y C 1.203 177.047 175.900 -0.093 0.000 1.137 247 Y CA 0.601 58.670 58.100 -0.052 0.000 1.285 247 Y CB -0.341 37.619 38.460 -0.834 0.000 0.991 247 Y HN 0.347 nan 8.280 nan 0.000 0.556 248 F N -1.893 118.404 119.950 0.579 0.000 2.706 248 F HA 0.156 4.683 4.527 -0.000 0.000 0.313 248 F C 0.604 176.727 175.800 0.539 0.000 1.096 248 F CA -0.745 57.602 58.000 0.579 0.000 1.219 248 F CB 0.277 39.490 39.000 0.356 0.000 1.051 248 F HN -0.236 nan 8.300 nan 0.000 0.568 249 D N 1.859 122.599 120.400 0.567 0.000 2.425 249 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 249 D C 1.410 177.772 176.300 0.103 0.000 1.147 249 D CA 0.303 54.499 54.000 0.327 0.000 0.879 249 D CB 1.152 42.102 40.800 0.252 0.000 1.179 249 D HN 0.187 nan 8.370 nan 0.000 0.456 250 L N 4.529 125.755 121.223 0.004 0.000 2.187 250 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 250 L C 2.313 179.100 176.870 -0.138 0.000 1.100 250 L CA 0.774 55.581 54.840 -0.055 0.000 0.765 250 L CB -0.485 41.542 42.059 -0.053 0.000 0.904 250 L HN 0.616 nan 8.230 nan 0.000 0.437 251 I N -2.918 117.540 120.570 -0.187 0.000 2.614 251 I HA -0.166 4.004 4.170 -0.000 0.000 0.258 251 I C 1.750 177.527 176.117 -0.568 0.000 1.189 251 I CA 1.330 62.408 61.300 -0.370 0.000 1.462 251 I CB -0.364 37.402 38.000 -0.391 0.000 1.092 251 I HN 0.247 nan 8.210 nan 0.000 0.442 252 N N 1.112 119.539 118.700 -0.455 0.000 2.388 252 N HA 0.180 4.920 4.740 -0.000 0.000 0.176 252 N C 1.786 176.884 175.510 -0.687 0.000 1.062 252 N CA 0.749 53.392 53.050 -0.679 0.000 0.895 252 N CB 0.428 38.401 38.487 -0.857 0.000 1.018 252 N HN 0.418 nan 8.380 nan 0.000 0.456 253 L N 0.464 121.455 121.223 -0.387 0.000 2.354 253 L HA 0.233 4.572 4.340 -0.000 0.000 0.212 253 L C 2.348 179.052 176.870 -0.276 0.000 1.091 253 L CA 0.245 54.860 54.840 -0.375 0.000 0.828 253 L CB -0.261 41.691 42.059 -0.178 0.000 0.973 253 L HN -0.022 nan 8.230 nan 0.000 0.461 254 A N 0.814 123.516 122.820 -0.197 0.000 1.958 254 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 254 A C 2.348 179.897 177.584 -0.059 0.000 1.178 254 A CA 1.978 53.956 52.037 -0.098 0.000 0.642 254 A CB -1.374 17.591 19.000 -0.059 0.000 0.816 254 A HN 0.443 nan 8.150 nan 0.000 0.453 255 G N -2.249 106.485 108.800 -0.110 0.000 2.479 255 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 255 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 255 G C 1.101 176.121 174.900 0.199 0.000 1.115 255 G CA 0.895 45.994 45.100 -0.002 0.000 0.757 255 G HN 0.634 nan 8.290 nan 0.000 0.560 256 W N 0.345 121.627 121.300 -0.030 0.000 3.003 256 W HA 0.337 4.997 4.660 -0.000 0.000 0.257 256 W C 0.538 177.033 176.519 -0.041 0.000 1.308 256 W CA -1.153 56.177 57.345 -0.026 0.000 1.529 256 W CB -0.657 28.791 29.460 -0.020 0.000 1.115 256 W HN -0.178 nan 8.180 nan 0.000 0.659 257 V N 3.224 123.233 119.914 0.159 0.000 2.479 257 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 257 V C 1.131 177.251 176.094 0.045 0.000 1.031 257 V CA 0.306 62.648 62.300 0.071 0.000 1.038 257 V CB 0.891 32.729 31.823 0.025 0.000 0.981 257 V HN -0.096 nan 8.190 nan 0.000 0.478 258 K N 2.706 123.123 120.400 0.027 0.000 2.373 258 K HA 0.217 4.537 4.320 -0.000 0.000 0.200 258 K C 0.454 177.054 176.600 0.000 0.000 1.054 258 K CA 0.000 56.294 56.287 0.011 0.000 1.065 258 K CB 0.588 33.089 32.500 0.001 0.000 0.886 258 K HN 0.663 nan 8.250 nan 0.000 0.546 259 Q N 1.156 120.956 119.800 0.000 0.000 2.306 259 Q HA 0.238 4.578 4.340 -0.000 0.000 0.241 259 Q C -2.528 173.473 176.000 0.002 0.000 0.948 259 Q CA -1.910 53.887 55.803 -0.010 0.000 0.886 259 Q CB 0.098 28.831 28.738 -0.007 0.000 1.227 259 Q HN -0.135 nan 8.270 nan 0.000 0.457 260 P HA 0.019 nan 4.420 nan 0.000 0.264 260 P C -1.018 176.386 177.300 0.173 0.000 1.193 260 P CA 0.274 63.400 63.100 0.043 0.000 0.763 260 P CB 0.703 32.297 31.700 -0.177 0.000 0.810 261 T N 3.650 118.288 114.554 0.140 0.000 2.893 261 T HA 0.556 4.906 4.350 -0.000 0.000 0.293 261 T C -0.998 173.621 174.700 -0.136 0.000 1.027 261 T CA -0.397 61.720 62.100 0.028 0.000 0.988 261 T CB 0.937 69.817 68.868 0.020 0.000 1.043 261 T HN 0.115 nan 8.240 nan 0.000 0.461 262 L N 3.614 124.611 121.223 -0.376 0.000 2.356 262 L HA 0.762 5.102 4.340 -0.000 0.000 0.277 262 L C -1.121 175.674 176.870 -0.126 0.000 0.996 262 L CA -0.416 54.178 54.840 -0.410 0.000 0.822 262 L CB 1.212 42.693 42.059 -0.965 0.000 1.256 262 L HN 0.705 nan 8.230 nan 0.000 0.413 263 M N 3.648 123.197 119.600 -0.086 0.000 2.690 263 M HA 0.878 5.358 4.480 -0.000 0.000 0.302 263 M C -0.829 175.254 176.300 -0.361 0.000 1.234 263 M CA -0.726 54.472 55.300 -0.170 0.000 0.853 263 M CB 2.379 34.870 32.600 -0.180 0.000 1.748 263 M HN 0.710 nan 8.290 nan 0.000 0.469 264 A N 1.691 124.154 122.820 -0.595 0.000 2.498 264 A HA 0.952 5.272 4.320 -0.000 0.000 0.298 264 A C -1.816 175.596 177.584 -0.287 0.000 1.075 264 A CA -0.561 51.047 52.037 -0.714 0.000 0.714 264 A CB 1.790 19.760 19.000 -1.716 0.000 1.299 264 A HN 0.741 nan 8.150 nan 0.000 0.407 265 I N 0.408 120.920 120.570 -0.096 0.000 2.680 265 I HA 0.632 4.802 4.170 -0.000 0.000 0.291 265 I C 0.008 176.234 176.117 0.183 0.000 1.244 265 I CA 0.043 61.400 61.300 0.095 0.000 1.042 265 I CB 2.034 40.066 38.000 0.054 0.000 1.277 265 I HN 0.897 nan 8.210 nan 0.000 0.423 266 G N 6.604 115.538 108.800 0.224 0.000 2.332 266 G HA2 0.470 4.430 3.960 -0.000 0.000 0.310 266 G HA3 0.470 4.430 3.960 -0.000 0.000 0.310 266 G C 0.457 175.473 174.900 0.193 0.000 1.123 266 G CA -0.539 44.709 45.100 0.247 0.000 0.873 266 G HN 0.749 nan 8.290 nan 0.000 0.460 267 L N 2.241 123.553 121.223 0.148 0.000 2.549 267 L HA 0.048 4.387 4.340 -0.000 0.000 0.229 267 L C 1.821 178.781 176.870 0.149 0.000 1.158 267 L CA 0.801 55.695 54.840 0.090 0.000 0.842 267 L CB -0.163 41.895 42.059 -0.002 0.000 0.952 267 L HN 0.749 nan 8.230 nan 0.000 0.452 268 I N -4.840 115.848 120.570 0.197 0.000 3.877 268 I HA 0.247 4.417 4.170 -0.000 0.000 0.332 268 I C 0.116 176.384 176.117 0.252 0.000 1.525 268 I CA -0.514 60.943 61.300 0.262 0.000 1.146 268 I CB 0.018 38.107 38.000 0.147 0.000 1.137 268 I HN -0.126 nan 8.210 nan 0.000 0.424 269 D N 3.099 123.665 120.400 0.277 0.000 2.382 269 D HA 0.061 4.701 4.640 -0.000 0.000 0.259 269 D C 0.548 176.993 176.300 0.241 0.000 1.224 269 D CA 0.344 54.467 54.000 0.205 0.000 0.894 269 D CB 1.195 42.111 40.800 0.194 0.000 1.127 269 D HN 0.384 nan 8.370 nan 0.000 0.487 270 K N 3.199 123.614 120.400 0.025 0.000 2.367 270 K HA 0.176 4.496 4.320 -0.000 0.000 0.194 270 K C 1.502 178.097 176.600 -0.009 0.000 1.027 270 K CA 0.047 56.262 56.287 -0.120 0.000 1.075 270 K CB 0.904 33.219 32.500 -0.309 0.000 0.845 270 K HN 0.445 nan 8.250 nan 0.000 0.529 271 I N 0.756 121.298 120.570 -0.048 0.000 2.512 271 I HA -0.088 4.082 4.170 -0.000 0.000 0.247 271 I C 0.756 176.898 176.117 0.042 0.000 1.094 271 I CA 0.793 62.002 61.300 -0.151 0.000 1.427 271 I CB 0.335 37.965 38.000 -0.616 0.000 1.149 271 I HN 0.014 nan 8.210 nan 0.000 0.438 272 T N 0.009 114.617 114.554 0.090 0.000 3.154 272 T HA 0.420 4.770 4.350 -0.000 0.000 0.381 272 T C -2.582 172.321 174.700 0.339 0.000 1.368 272 T CA -2.106 60.205 62.100 0.351 0.000 1.155 272 T CB 0.463 69.583 68.868 0.419 0.000 1.120 272 T HN -0.187 nan 8.240 nan 0.000 0.570 273 P HA 0.068 nan 4.420 nan 0.000 0.263 273 P C -1.736 175.684 177.300 0.200 0.000 1.175 273 P CA -0.925 62.356 63.100 0.301 0.000 0.761 273 P CB 0.213 32.055 31.700 0.235 0.000 0.794 274 P HA -0.282 nan 4.420 nan 0.000 0.216 274 P C 1.546 178.960 177.300 0.189 0.000 1.157 274 P CA 2.174 65.369 63.100 0.158 0.000 0.880 274 P CB -0.328 31.368 31.700 -0.007 0.000 0.791 275 S N -1.239 114.453 115.700 -0.013 0.000 2.383 275 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 275 S C 1.972 176.719 174.600 0.245 0.000 1.030 275 S CA 2.095 60.282 58.200 -0.022 0.000 1.002 275 S CB -2.187 60.787 63.200 -0.377 0.000 0.829 275 S HN 0.331 nan 8.310 nan 0.000 0.467 276 T N -0.027 114.636 114.554 0.183 0.000 2.904 276 T HA 0.063 4.413 4.350 -0.000 0.000 0.267 276 T C 1.768 176.599 174.700 0.218 0.000 1.059 276 T CA 1.029 63.243 62.100 0.190 0.000 1.137 276 T CB -0.825 68.103 68.868 0.101 0.000 0.879 276 T HN 0.261 nan 8.240 nan 0.000 0.467 277 V N 0.179 120.244 119.914 0.251 0.000 2.407 277 V HA 0.059 4.179 4.120 -0.000 0.000 0.245 277 V C 2.325 178.533 176.094 0.191 0.000 1.041 277 V CA 1.180 63.600 62.300 0.201 0.000 1.040 277 V CB -0.905 31.029 31.823 0.184 0.000 0.671 277 V HN 0.333 nan 8.190 nan 0.000 0.455 278 F N 1.035 121.063 119.950 0.129 0.000 2.171 278 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 278 F C 2.424 178.327 175.800 0.172 0.000 1.090 278 F CA 1.353 59.447 58.000 0.156 0.000 1.293 278 F CB -0.812 38.276 39.000 0.145 0.000 1.013 278 F HN 0.087 nan 8.300 nan 0.000 0.486 279 A N -0.050 122.983 122.820 0.354 0.000 1.883 279 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 279 A C 2.438 180.110 177.584 0.146 0.000 1.186 279 A CA 2.038 54.160 52.037 0.141 0.000 0.624 279 A CB -1.372 17.706 19.000 0.130 0.000 0.822 279 A HN 0.324 nan 8.150 nan 0.000 0.444 280 A N -1.609 121.293 122.820 0.138 0.000 1.877 280 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 280 A C 2.175 179.813 177.584 0.090 0.000 1.186 280 A CA 1.707 53.800 52.037 0.094 0.000 0.620 280 A CB -0.906 18.129 19.000 0.059 0.000 0.822 280 A HN 0.752 nan 8.150 nan 0.000 0.443 281 Y N 1.521 121.793 120.300 -0.046 0.000 2.128 281 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 281 Y C 1.876 177.724 175.900 -0.087 0.000 1.154 281 Y CA 2.145 60.184 58.100 -0.101 0.000 1.149 281 Y CB -0.237 38.094 38.460 -0.215 0.000 0.976 281 Y HN 0.321 nan 8.280 nan 0.000 0.505 282 N N -0.804 117.844 118.700 -0.086 0.000 2.550 282 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 282 N C 0.925 176.221 175.510 -0.357 0.000 1.110 282 N CA 0.871 53.775 53.050 -0.243 0.000 0.912 282 N CB -0.340 38.066 38.487 -0.135 0.000 0.968 282 N HN 0.544 nan 8.380 nan 0.000 0.448 283 H N -0.264 118.702 119.070 -0.174 0.000 2.551 283 H HA 0.252 4.808 4.556 -0.000 0.000 0.271 283 H C 0.310 175.536 175.328 -0.169 0.000 0.984 283 H CA -0.123 55.825 56.048 -0.166 0.000 1.164 283 H CB 0.856 30.521 29.762 -0.161 0.000 1.437 283 H HN 0.085 nan 8.280 nan 0.000 0.550 284 L N 1.446 122.588 121.223 -0.136 0.000 2.349 284 L HA 0.158 4.498 4.340 -0.000 0.000 0.275 284 L C 0.359 177.135 176.870 -0.158 0.000 1.115 284 L CA 0.205 54.958 54.840 -0.145 0.000 0.820 284 L CB 1.074 43.010 42.059 -0.206 0.000 1.135 284 L HN 0.005 nan 8.230 nan 0.000 0.445 285 E N 2.122 122.271 120.200 -0.084 0.000 2.795 285 E HA 0.341 4.691 4.350 -0.000 0.000 0.226 285 E C -0.848 175.727 176.600 -0.043 0.000 1.088 285 E CA -0.092 56.267 56.400 -0.068 0.000 0.812 285 E CB 1.473 31.154 29.700 -0.033 0.000 1.328 285 E HN 0.579 nan 8.360 nan 0.000 0.410 286 T N 0.906 115.427 114.554 -0.056 0.000 2.663 286 T HA 0.080 4.430 4.350 -0.000 0.000 0.305 286 T C -1.635 173.055 174.700 -0.016 0.000 1.660 286 T CA -0.827 61.258 62.100 -0.025 0.000 0.976 286 T CB 0.911 69.771 68.868 -0.013 0.000 1.705 286 T HN 0.101 nan 8.240 nan 0.000 0.494 287 D N 2.540 122.950 120.400 0.016 0.000 2.349 287 D HA 0.377 5.017 4.640 -0.000 0.000 0.266 287 D C 0.172 176.517 176.300 0.074 0.000 1.293 287 D CA 0.481 54.512 54.000 0.052 0.000 0.926 287 D CB 0.260 41.105 40.800 0.076 0.000 1.090 287 D HN 0.582 nan 8.370 nan 0.000 0.502 288 K N 0.628 121.071 120.400 0.071 0.000 2.466 288 K HA 0.790 5.109 4.320 -0.000 0.000 0.260 288 K C -1.375 175.344 176.600 0.197 0.000 1.011 288 K CA -1.062 55.293 56.287 0.114 0.000 0.871 288 K CB 2.384 34.898 32.500 0.024 0.000 1.404 288 K HN 0.079 nan 8.250 nan 0.000 0.450 289 D N 0.172 120.725 120.400 0.255 0.000 2.878 289 D HA 0.289 4.929 4.640 -0.000 0.000 0.211 289 D C -2.257 173.986 176.300 -0.094 0.000 1.271 289 D CA -0.540 53.543 54.000 0.139 0.000 0.845 289 D CB 1.774 42.615 40.800 0.068 0.000 1.679 289 D HN 0.480 nan 8.370 nan 0.000 0.536 290 L N 3.159 124.114 121.223 -0.447 0.000 2.319 290 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 290 L C -1.107 175.489 176.870 -0.456 0.000 1.005 290 L CA -0.520 53.881 54.840 -0.732 0.000 0.828 290 L CB 1.125 42.238 42.059 -1.578 0.000 1.227 290 L HN 0.202 nan 8.230 nan 0.000 0.415 291 K N 4.747 124.946 120.400 -0.335 0.000 2.248 291 K HA 0.446 4.766 4.320 -0.000 0.000 0.281 291 K C -0.979 175.285 176.600 -0.560 0.000 1.054 291 K CA -0.420 55.650 56.287 -0.362 0.000 0.903 291 K CB 1.730 34.181 32.500 -0.082 0.000 1.077 291 K HN 0.426 nan 8.250 nan 0.000 0.474 292 V N 4.767 124.330 119.914 -0.585 0.000 2.370 292 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 292 V C -0.885 174.858 176.094 -0.586 0.000 1.029 292 V CA -0.793 61.261 62.300 -0.410 0.000 0.870 292 V CB 0.415 32.153 31.823 -0.142 0.000 0.984 292 V HN 0.502 nan 8.190 nan 0.000 0.451 293 Y N 4.387 124.693 120.300 0.010 0.000 2.575 293 Y HA 0.433 4.982 4.550 -0.000 0.000 0.326 293 Y C 1.119 177.072 175.900 0.088 0.000 0.979 293 Y CA -0.939 57.201 58.100 0.066 0.000 1.286 293 Y CB 1.150 39.633 38.460 0.038 0.000 1.093 293 Y HN 0.613 nan 8.280 nan 0.000 0.501 294 R N 1.518 122.050 120.500 0.054 0.000 2.113 294 R HA -0.225 4.115 4.340 -0.000 0.000 0.244 294 R C 0.372 176.515 176.300 -0.263 0.000 1.142 294 R CA 2.107 58.073 56.100 -0.224 0.000 0.953 294 R CB -0.567 29.389 30.300 -0.574 0.000 0.860 294 R HN 0.677 nan 8.270 nan 0.000 0.438 295 Y N -1.253 119.192 120.300 0.242 0.000 2.461 295 Y HA 0.294 4.844 4.550 0.000 0.000 0.277 295 Y C -0.280 175.555 175.900 -0.108 0.000 1.182 295 Y CA -0.484 57.657 58.100 0.068 0.000 1.276 295 Y CB 0.034 38.485 38.460 -0.014 0.000 1.087 295 Y HN -0.120 nan 8.280 nan 0.000 0.519 296 F N -0.965 119.084 119.950 0.165 0.000 2.556 296 F HA 0.707 5.234 4.527 -0.000 0.000 0.327 296 F C 0.941 176.786 175.800 0.076 0.000 1.059 296 F CA -1.152 56.912 58.000 0.106 0.000 0.953 296 F CB 1.299 40.336 39.000 0.062 0.000 1.227 296 F HN -0.114 nan 8.300 nan 0.000 0.478 297 G N -1.034 107.890 108.800 0.207 0.000 3.175 297 G HA2 0.165 4.125 3.960 -0.000 0.000 0.153 297 G HA3 0.165 4.125 3.960 -0.000 0.000 0.153 297 G C -1.323 173.568 174.900 -0.014 0.000 1.216 297 G CA -0.431 44.735 45.100 0.110 0.000 0.943 297 G HN 0.590 nan 8.290 nan 0.000 0.611 298 H N 1.391 120.350 119.070 -0.184 0.000 3.092 298 H HA 0.397 4.953 4.556 -0.000 0.000 0.263 298 H C 0.233 175.421 175.328 -0.232 0.000 1.611 298 H CA 0.346 56.131 56.048 -0.438 0.000 1.457 298 H CB -0.588 29.017 29.762 -0.263 0.000 1.731 298 H HN 0.554 nan 8.280 nan 0.000 0.532 299 E N 2.215 122.255 120.200 -0.265 0.000 2.442 299 E HA 0.073 4.423 4.350 -0.000 0.000 0.278 299 E C -1.258 175.474 176.600 0.220 0.000 1.082 299 E CA -1.137 55.300 56.400 0.062 0.000 0.861 299 E CB 0.511 30.310 29.700 0.165 0.000 1.462 299 E HN 0.196 nan 8.360 nan 0.000 0.458 300 F N 1.957 121.987 119.950 0.133 0.000 2.543 300 F HA 0.360 4.887 4.527 -0.000 0.000 0.375 300 F C -0.417 175.417 175.800 0.057 0.000 1.075 300 F CA -0.129 57.940 58.000 0.116 0.000 1.225 300 F CB 0.317 39.367 39.000 0.084 0.000 1.099 300 F HN 0.297 nan 8.300 nan 0.000 0.561 301 I N 9.869 129.988 120.570 -0.751 0.000 2.371 301 I HA 0.194 4.364 4.170 -0.000 0.000 0.282 301 I C -1.761 173.618 176.117 -1.230 0.000 1.031 301 I CA -1.841 58.840 61.300 -1.031 0.000 1.180 301 I CB 1.215 38.634 38.000 -0.969 0.000 1.336 301 I HN 0.496 nan 8.210 nan 0.000 0.467 302 P HA -0.288 nan 4.420 nan 0.000 0.217 302 P C 1.621 178.664 177.300 -0.429 0.000 1.162 302 P CA 1.711 64.433 63.100 -0.630 0.000 0.901 302 P CB 0.321 31.910 31.700 -0.185 0.000 0.793 303 A N -1.605 120.948 122.820 -0.446 0.000 1.940 303 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 303 A C 2.109 179.576 177.584 -0.195 0.000 1.176 303 A CA 1.542 53.427 52.037 -0.254 0.000 0.631 303 A CB -1.830 17.060 19.000 -0.184 0.000 0.814 303 A HN 0.179 nan 8.150 nan 0.000 0.446 304 F N 0.249 119.874 119.950 -0.541 0.000 2.325 304 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 304 F C 2.242 177.938 175.800 -0.174 0.000 1.090 304 F CA 1.713 59.546 58.000 -0.279 0.000 1.392 304 F CB -0.232 38.556 39.000 -0.355 0.000 1.053 304 F HN 0.291 nan 8.300 nan 0.000 0.521 305 Q N 0.185 119.810 119.800 -0.293 0.000 2.124 305 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 305 Q C 2.056 177.961 176.000 -0.158 0.000 0.977 305 Q CA 2.579 58.272 55.803 -0.182 0.000 0.850 305 Q CB -0.791 27.936 28.738 -0.017 0.000 0.901 305 Q HN 0.366 nan 8.270 nan 0.000 0.429 306 T N 0.938 115.415 114.554 -0.127 0.000 2.746 306 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 306 T C 1.377 176.028 174.700 -0.082 0.000 1.039 306 T CA 1.325 63.390 62.100 -0.058 0.000 1.142 306 T CB -0.173 68.682 68.868 -0.022 0.000 0.866 306 T HN 0.324 nan 8.240 nan 0.000 0.444 307 E N 1.311 121.411 120.200 -0.167 0.000 2.077 307 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 307 E C 2.180 178.648 176.600 -0.221 0.000 0.989 307 E CA 1.013 57.312 56.400 -0.169 0.000 0.800 307 E CB -0.277 29.302 29.700 -0.201 0.000 0.746 307 E HN 0.489 nan 8.360 nan 0.000 0.452 308 K N 0.920 121.036 120.400 -0.474 0.000 2.009 308 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 308 K C 2.391 179.004 176.600 0.022 0.000 1.049 308 K CA 1.020 57.119 56.287 -0.314 0.000 0.929 308 K CB -0.165 32.100 32.500 -0.391 0.000 0.714 308 K HN 0.036 nan 8.250 nan 0.000 0.440 309 L N 0.564 121.816 121.223 0.047 0.000 2.083 309 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 309 L C 2.549 179.522 176.870 0.171 0.000 1.083 309 L CA 1.141 56.076 54.840 0.158 0.000 0.752 309 L CB -0.357 41.779 42.059 0.128 0.000 0.899 309 L HN 0.194 nan 8.230 nan 0.000 0.433 310 S N -0.433 115.339 115.700 0.120 0.000 2.356 310 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 310 S C 1.800 176.492 174.600 0.153 0.000 1.032 310 S CA 1.334 59.604 58.200 0.118 0.000 1.005 310 S CB -0.348 62.906 63.200 0.089 0.000 0.867 310 S HN 0.362 nan 8.310 nan 0.000 0.449 311 F N 2.148 122.117 119.950 0.032 0.000 2.102 311 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 311 F C 1.827 177.712 175.800 0.141 0.000 1.105 311 F CA 1.316 59.368 58.000 0.086 0.000 1.239 311 F CB -0.272 38.764 39.000 0.060 0.000 0.991 311 F HN 0.090 nan 8.300 nan 0.000 0.474 312 L N -0.126 121.256 121.223 0.264 0.000 2.093 312 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 312 L C 2.561 179.549 176.870 0.196 0.000 1.085 312 L CA 1.611 56.546 54.840 0.157 0.000 0.755 312 L CB -0.828 41.262 42.059 0.051 0.000 0.904 312 L HN 0.273 nan 8.230 nan 0.000 0.435 313 Q N 0.493 120.422 119.800 0.216 0.000 2.084 313 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 313 Q C 2.303 178.328 176.000 0.042 0.000 0.978 313 Q CA 1.754 57.664 55.803 0.179 0.000 0.844 313 Q CB 0.035 28.866 28.738 0.155 0.000 0.898 313 Q HN 0.302 nan 8.270 nan 0.000 0.426 314 K N -0.843 119.521 120.400 -0.060 0.000 2.057 314 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 314 K C 1.612 178.022 176.600 -0.316 0.000 1.049 314 K CA 1.507 57.664 56.287 -0.217 0.000 0.931 314 K CB -0.068 32.226 32.500 -0.343 0.000 0.714 314 K HN 0.416 nan 8.250 nan 0.000 0.440 315 H N -0.518 118.435 119.070 -0.196 0.000 2.547 315 H HA 0.110 4.665 4.556 -0.000 0.000 0.272 315 H C 1.762 177.052 175.328 -0.063 0.000 0.971 315 H CA 0.842 56.776 56.048 -0.189 0.000 1.245 315 H CB 0.542 30.081 29.762 -0.371 0.000 1.440 315 H HN 0.206 nan 8.280 nan 0.000 0.540 316 L N -1.225 120.068 121.223 0.117 0.000 2.675 316 L HA 0.027 4.367 4.340 -0.000 0.000 0.178 316 L C 2.098 179.051 176.870 0.139 0.000 1.135 316 L CA 0.035 54.976 54.840 0.167 0.000 0.855 316 L CB -0.204 42.030 42.059 0.291 0.000 1.235 316 L HN -0.006 nan 8.230 nan 0.000 0.499 317 L N 0.546 121.859 121.223 0.151 0.000 1.994 317 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 317 L C 1.022 177.900 176.870 0.013 0.000 1.071 317 L CA 1.791 56.642 54.840 0.019 0.000 0.745 317 L CB -0.103 41.936 42.059 -0.034 0.000 0.892 317 L HN 0.011 nan 8.230 nan 0.000 0.431 318 L N 0.000 121.234 121.223 0.018 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 318 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502