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 2ho4_1_B DATA FIRST_RESID 7 DATA SEQUENCE LKAVLVDLNG TLHIEDAAVP GAQEALKRLR ATSVXVRFVT NTTKETKKDL DATA SEQUENCE LERLKKLEFE ISEDEIFTSL TAARNLIEQK QVRPXLLLDD RALPEFTGVQ DATA SEQUENCE TQDPNAVVIG LAPEHFHYQL LNQAFRLLLD GAPLIAIHKA RYYKRKDGLA DATA SEQUENCE LGPGPFVTAL EYATDTKAXV VGKPEKTFFL EALRDADCAP XEAVXIGDDC DATA SEQUENCE RDDVDGAQNI GXLGILVKTG KYKAADEEKI NPPPYLTCES FPHAVDHILQ DATA SEQUENCE HLL 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.853 176.870 -0.028 0.000 1.165 7 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 7 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 8 K N 0.842 121.221 120.400 -0.035 0.000 2.354 8 K HA 0.498 4.818 4.320 0.000 0.000 0.194 8 K C 0.106 176.681 176.600 -0.041 0.000 1.045 8 K CA 0.459 56.726 56.287 -0.034 0.000 1.026 8 K CB 1.544 34.022 32.500 -0.036 0.000 0.866 8 K HN 0.560 nan 8.250 nan 0.000 0.530 9 A N 0.831 123.622 122.820 -0.048 0.000 2.566 9 A HA 0.543 4.863 4.320 0.000 0.000 0.297 9 A C -1.355 176.194 177.584 -0.059 0.000 1.059 9 A CA -0.630 51.370 52.037 -0.060 0.000 0.691 9 A CB 1.645 20.600 19.000 -0.074 0.000 1.282 9 A HN -0.094 nan 8.150 nan 0.000 0.401 10 V N 2.598 122.472 119.914 -0.067 0.000 2.540 10 V HA 0.504 4.624 4.120 0.000 0.000 0.302 10 V C -0.445 175.596 176.094 -0.088 0.000 1.035 10 V CA -0.416 61.854 62.300 -0.050 0.000 0.873 10 V CB 1.588 33.402 31.823 -0.014 0.000 0.992 10 V HN 0.762 nan 8.190 nan 0.000 0.428 11 L N 5.013 126.213 121.223 -0.039 0.000 2.296 11 L HA 0.686 5.026 4.340 0.000 0.000 0.286 11 L C -0.500 176.381 176.870 0.018 0.000 1.023 11 L CA -0.676 54.145 54.840 -0.033 0.000 0.812 11 L CB 1.840 43.927 42.059 0.047 0.000 1.223 11 L HN 0.527 nan 8.230 nan 0.000 0.421 12 V N 2.778 122.672 119.914 -0.034 0.000 2.487 12 V HA 0.367 4.487 4.120 0.000 0.000 0.298 12 V C -0.606 175.544 176.094 0.093 0.000 1.028 12 V CA -0.511 61.818 62.300 0.048 0.000 0.860 12 V CB 2.094 33.947 31.823 0.051 0.000 0.991 12 V HN 0.720 nan 8.190 nan 0.000 0.427 13 D N 4.207 124.657 120.400 0.082 0.000 2.390 13 D HA 0.255 4.895 4.640 0.000 0.000 0.249 13 D C 0.909 177.186 176.300 -0.039 0.000 1.144 13 D CA 0.244 54.275 54.000 0.052 0.000 0.880 13 D CB 1.325 42.150 40.800 0.043 0.000 1.182 13 D HN 0.542 nan 8.370 nan 0.000 0.451 14 L N 2.700 123.896 121.223 -0.046 0.000 1.995 14 L HA 0.035 4.375 4.340 0.000 0.000 0.206 14 L C 1.013 177.648 176.870 -0.393 0.000 1.098 14 L CA 0.291 55.031 54.840 -0.166 0.000 0.762 14 L CB -0.513 41.533 42.059 -0.022 0.000 0.900 14 L HN 0.385 nan 8.230 nan 0.000 0.441 15 N N 1.128 119.634 118.700 -0.323 0.000 2.417 15 N HA 0.053 4.794 4.740 0.000 0.000 0.272 15 N C 0.861 176.218 175.510 -0.254 0.000 1.304 15 N CA 1.262 54.079 53.050 -0.388 0.000 0.906 15 N CB 0.873 39.271 38.487 -0.149 0.000 1.135 15 N HN 0.617 nan 8.380 nan 0.000 0.483 16 G N 1.847 110.485 108.800 -0.271 0.000 2.217 16 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 16 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 16 G C 0.924 175.781 174.900 -0.071 0.000 0.990 16 G CA 0.654 45.690 45.100 -0.107 0.000 0.627 16 G HN 0.551 nan 8.290 nan 0.000 0.522 17 T N -0.018 114.458 114.554 -0.131 0.000 3.151 17 T HA 0.336 4.686 4.350 0.000 0.000 0.239 17 T C 2.329 176.953 174.700 -0.126 0.000 0.979 17 T CA 0.874 62.930 62.100 -0.073 0.000 1.194 17 T CB -0.008 68.823 68.868 -0.060 0.000 0.982 17 T HN 0.138 nan 8.240 nan 0.000 0.428 18 L N 0.842 121.898 121.223 -0.278 0.000 2.179 18 L HA 0.146 4.486 4.340 0.000 0.000 0.208 18 L C 0.527 177.409 176.870 0.021 0.000 1.096 18 L CA 0.959 55.626 54.840 -0.289 0.000 0.779 18 L CB -0.127 41.584 42.059 -0.579 0.000 0.922 18 L HN 0.595 nan 8.230 nan 0.000 0.443 19 H N -3.406 115.638 119.070 -0.043 0.000 3.123 19 H HA 0.413 4.969 4.556 0.000 0.000 0.346 19 H C -1.189 174.157 175.328 0.030 0.000 1.138 19 H CA -0.899 55.170 56.048 0.036 0.000 1.273 19 H CB 0.460 30.239 29.762 0.030 0.000 1.926 19 H HN -0.175 nan 8.280 nan 0.000 0.524 20 I N 3.695 124.350 120.570 0.141 0.000 2.276 20 I HA 0.238 4.409 4.170 0.000 0.000 0.290 20 I C 0.726 176.947 176.117 0.172 0.000 1.109 20 I CA 0.539 61.901 61.300 0.105 0.000 1.229 20 I CB -0.157 37.888 38.000 0.075 0.000 1.452 20 I HN 0.947 nan 8.210 nan 0.000 0.497 21 E N 2.801 123.152 120.200 0.253 0.000 3.180 21 E HA -0.334 4.017 4.350 0.000 0.000 0.321 21 E C 0.401 177.101 176.600 0.167 0.000 1.452 21 E CA 1.819 58.348 56.400 0.214 0.000 1.710 21 E CB -0.497 29.273 29.700 0.117 0.000 1.867 21 E HN 0.621 nan 8.360 nan 0.000 0.513 22 D N 0.049 120.497 120.400 0.080 0.000 2.352 22 D HA 0.289 4.929 4.640 0.000 0.000 0.232 22 D C -0.591 175.744 176.300 0.058 0.000 1.055 22 D CA 1.006 55.027 54.000 0.034 0.000 0.891 22 D CB -0.216 40.595 40.800 0.019 0.000 0.897 22 D HN 0.419 nan 8.370 nan 0.000 0.529 23 A N 0.347 123.227 122.820 0.099 0.000 2.260 23 A HA 0.695 5.015 4.320 0.000 0.000 0.314 23 A C 0.312 178.001 177.584 0.174 0.000 1.257 23 A CA -0.601 51.502 52.037 0.110 0.000 0.871 23 A CB 0.805 19.861 19.000 0.093 0.000 1.166 23 A HN 0.129 nan 8.150 nan 0.000 0.522 24 A N 2.271 125.198 122.820 0.179 0.000 2.445 24 A HA 0.480 4.800 4.320 0.000 0.000 0.242 24 A C 0.365 178.075 177.584 0.210 0.000 1.075 24 A CA -0.196 52.000 52.037 0.265 0.000 0.777 24 A CB 0.041 19.156 19.000 0.193 0.000 1.013 24 A HN 1.092 nan 8.150 nan 0.000 0.493 25 V N 4.552 124.617 119.914 0.250 0.000 2.529 25 V HA 0.110 4.230 4.120 0.000 0.000 0.292 25 V C -1.907 174.300 176.094 0.188 0.000 1.028 25 V CA -0.723 61.697 62.300 0.201 0.000 1.074 25 V CB 0.556 32.505 31.823 0.210 0.000 0.958 25 V HN 0.755 nan 8.190 nan 0.000 0.481 26 P HA 0.123 nan 4.420 nan 0.000 0.258 26 P C 0.930 178.298 177.300 0.113 0.000 1.172 26 P CA 1.538 64.701 63.100 0.104 0.000 0.762 26 P CB 0.289 32.042 31.700 0.089 0.000 0.764 27 G N 3.001 111.849 108.800 0.080 0.000 2.176 27 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 27 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 27 G C 1.092 176.075 174.900 0.138 0.000 0.979 27 G CA 0.347 45.489 45.100 0.070 0.000 0.641 27 G HN 0.663 nan 8.290 nan 0.000 0.530 28 A N -0.235 122.726 122.820 0.236 0.000 1.930 28 A HA 0.218 4.538 4.320 0.000 0.000 0.215 28 A C 2.195 180.040 177.584 0.434 0.000 1.176 28 A CA 2.152 54.492 52.037 0.503 0.000 0.632 28 A CB -0.281 19.093 19.000 0.624 0.000 0.819 28 A HN 0.552 nan 8.150 nan 0.000 0.445 29 Q N 0.276 120.026 119.800 -0.084 0.000 2.170 29 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 29 Q C 1.745 177.733 176.000 -0.020 0.000 0.976 29 Q CA 1.919 57.483 55.803 -0.397 0.000 0.858 29 Q CB -0.244 28.058 28.738 -0.726 0.000 0.907 29 Q HN 0.802 nan 8.270 nan 0.000 0.433 30 E N 0.246 120.455 120.200 0.016 0.000 2.076 30 E HA -0.035 4.315 4.350 0.000 0.000 0.190 30 E C 2.013 178.661 176.600 0.080 0.000 0.979 30 E CA 0.667 57.088 56.400 0.034 0.000 0.807 30 E CB -0.169 29.533 29.700 0.003 0.000 0.761 30 E HN 0.376 nan 8.360 nan 0.000 0.454 31 A N 1.339 124.226 122.820 0.112 0.000 1.917 31 A HA -0.208 4.112 4.320 0.000 0.000 0.219 31 A C 2.183 179.850 177.584 0.139 0.000 1.182 31 A CA 1.222 53.289 52.037 0.051 0.000 0.633 31 A CB -0.590 18.362 19.000 -0.079 0.000 0.819 31 A HN 0.224 nan 8.150 nan 0.000 0.448 32 L N -0.294 121.155 121.223 0.377 0.000 2.027 32 L HA -0.137 4.203 4.340 0.000 0.000 0.206 32 L C 2.305 179.327 176.870 0.252 0.000 1.074 32 L CA 2.272 57.373 54.840 0.435 0.000 0.745 32 L CB -0.489 41.932 42.059 0.604 0.000 0.898 32 L HN 0.348 nan 8.230 nan 0.000 0.433 33 K N -0.822 119.688 120.400 0.183 0.000 2.059 33 K HA -0.262 4.058 4.320 0.000 0.000 0.212 33 K C 2.265 178.916 176.600 0.085 0.000 1.050 33 K CA 2.046 58.401 56.287 0.112 0.000 0.927 33 K CB -0.291 32.249 32.500 0.067 0.000 0.714 33 K HN 0.310 nan 8.250 nan 0.000 0.447 34 R N 0.457 120.998 120.500 0.067 0.000 2.083 34 R HA -0.148 4.192 4.340 0.000 0.000 0.237 34 R C 2.389 178.713 176.300 0.039 0.000 1.137 34 R CA 1.228 57.350 56.100 0.037 0.000 0.951 34 R CB -0.432 29.874 30.300 0.010 0.000 0.851 34 R HN 0.108 nan 8.270 nan 0.000 0.434 35 L N 1.251 122.510 121.223 0.059 0.000 2.079 35 L HA -0.179 4.161 4.340 0.000 0.000 0.210 35 L C 2.094 179.003 176.870 0.064 0.000 1.081 35 L CA 1.697 56.572 54.840 0.058 0.000 0.752 35 L CB -0.197 41.916 42.059 0.089 0.000 0.896 35 L HN 0.049 nan 8.230 nan 0.000 0.433 36 R N -0.889 119.663 120.500 0.088 0.000 2.237 36 R HA 0.007 4.347 4.340 0.000 0.000 0.219 36 R C 1.984 178.314 176.300 0.051 0.000 1.080 36 R CA 0.804 56.952 56.100 0.079 0.000 0.995 36 R CB -0.444 29.919 30.300 0.104 0.000 0.875 36 R HN 0.443 nan 8.270 nan 0.000 0.462 37 A N 1.162 124.006 122.820 0.041 0.000 2.216 37 A HA -0.083 4.237 4.320 0.000 0.000 0.214 37 A C 1.347 178.942 177.584 0.018 0.000 1.160 37 A CA 1.263 53.315 52.037 0.026 0.000 0.725 37 A CB -0.358 18.653 19.000 0.018 0.000 0.784 37 A HN 0.409 nan 8.150 nan 0.000 0.472 38 T N -4.316 110.250 114.554 0.020 0.000 2.889 38 T HA 0.416 4.766 4.350 0.000 0.000 0.278 38 T C 1.363 176.071 174.700 0.012 0.000 0.995 38 T CA 0.323 62.430 62.100 0.012 0.000 0.966 38 T CB 1.045 69.918 68.868 0.008 0.000 1.237 38 T HN 0.380 nan 8.240 nan 0.000 0.591 39 S N 0.220 115.923 115.700 0.005 0.000 2.368 39 S HA -0.003 4.467 4.470 0.000 0.000 0.224 39 S C 1.508 176.108 174.600 0.001 0.000 1.029 39 S CA 0.681 58.882 58.200 0.002 0.000 0.988 39 S CB -1.546 61.652 63.200 -0.003 0.000 0.838 39 S HN 1.071 nan 8.310 nan 0.000 0.462 43 R N 2.569 122.770 120.500 -0.499 0.000 2.621 43 R HA 0.668 5.008 4.340 0.000 0.000 0.284 43 R C -1.750 174.223 176.300 -0.545 0.000 0.998 43 R CA -0.429 55.413 56.100 -0.429 0.000 0.895 43 R CB 2.326 32.511 30.300 -0.193 0.000 1.195 43 R HN 0.614 nan 8.270 nan 0.000 0.450 44 F N 1.940 121.913 119.950 0.039 0.000 2.420 44 F HA 0.467 4.994 4.527 0.000 0.000 0.342 44 F C 0.803 176.655 175.800 0.087 0.000 1.113 44 F CA -1.009 57.009 58.000 0.031 0.000 1.059 44 F CB 1.583 40.573 39.000 -0.017 0.000 1.128 44 F HN 0.141 nan 8.300 nan 0.000 0.475 45 V N -0.176 119.885 119.914 0.245 0.000 2.769 45 V HA 0.953 5.073 4.120 0.000 0.000 0.312 45 V C -0.595 175.655 176.094 0.260 0.000 1.061 45 V CA -0.443 62.044 62.300 0.313 0.000 0.931 45 V CB 1.644 33.703 31.823 0.393 0.000 1.010 45 V HN 0.861 nan 8.190 nan 0.000 0.433 46 T N 1.665 116.392 114.554 0.289 0.000 3.047 46 T HA 0.381 4.731 4.350 0.000 0.000 0.340 46 T C -0.772 173.963 174.700 0.059 0.000 1.421 46 T CA -0.385 61.781 62.100 0.110 0.000 1.090 46 T CB 1.784 70.694 68.868 0.070 0.000 1.292 46 T HN 0.845 nan 8.240 nan 0.000 0.480 47 N N 2.263 120.906 118.700 -0.095 0.000 2.455 47 N HA 0.231 4.972 4.740 0.000 0.000 0.258 47 N C 0.199 175.698 175.510 -0.017 0.000 1.158 47 N CA 0.007 52.961 53.050 -0.161 0.000 0.893 47 N CB 0.432 38.716 38.487 -0.338 0.000 1.173 47 N HN 0.631 nan 8.380 nan 0.000 0.503 48 T N -1.408 113.158 114.554 0.019 0.000 2.860 48 T HA 0.131 4.481 4.350 0.000 0.000 0.299 48 T C 1.431 176.167 174.700 0.060 0.000 1.045 48 T CA 0.357 62.479 62.100 0.037 0.000 1.071 48 T CB 0.626 69.503 68.868 0.016 0.000 0.985 48 T HN 0.421 nan 8.240 nan 0.000 0.537 49 T N -0.050 114.524 114.554 0.032 0.000 3.004 49 T HA 0.340 4.691 4.350 0.000 0.000 0.266 49 T C 1.039 175.732 174.700 -0.012 0.000 0.986 49 T CA -0.396 61.706 62.100 0.003 0.000 0.902 49 T CB 0.210 69.039 68.868 -0.065 0.000 1.118 49 T HN 0.638 nan 8.240 nan 0.000 0.522 50 K N 0.511 120.898 120.400 -0.021 0.000 2.450 50 K HA 0.316 4.636 4.320 0.000 0.000 0.206 50 K C -0.121 176.474 176.600 -0.009 0.000 1.148 50 K CA -0.017 56.252 56.287 -0.029 0.000 1.014 50 K CB 1.397 33.858 32.500 -0.064 0.000 0.966 50 K HN 0.388 nan 8.250 nan 0.000 0.566 51 E N 2.390 122.589 120.200 -0.002 0.000 2.158 51 E HA 0.111 4.461 4.350 0.000 0.000 0.271 51 E C -0.506 176.090 176.600 -0.007 0.000 0.911 51 E CA -0.451 55.947 56.400 -0.004 0.000 0.767 51 E CB 1.784 31.481 29.700 -0.004 0.000 1.120 51 E HN 0.067 nan 8.360 nan 0.000 0.405 52 T N -0.016 114.532 114.554 -0.010 0.000 2.860 52 T HA 0.111 4.461 4.350 0.000 0.000 0.299 52 T C 1.136 175.818 174.700 -0.029 0.000 1.045 52 T CA -0.551 61.534 62.100 -0.025 0.000 1.071 52 T CB 1.024 69.879 68.868 -0.021 0.000 0.985 52 T HN 0.379 nan 8.240 nan 0.000 0.537 53 K N 1.100 121.476 120.400 -0.040 0.000 2.089 53 K HA -0.208 4.112 4.320 0.000 0.000 0.210 53 K C 2.310 178.895 176.600 -0.025 0.000 1.048 53 K CA 1.821 58.090 56.287 -0.029 0.000 0.926 53 K CB -0.246 32.237 32.500 -0.029 0.000 0.714 53 K HN 0.624 nan 8.250 nan 0.000 0.448 54 K N 0.817 121.201 120.400 -0.025 0.000 2.057 54 K HA -0.128 4.192 4.320 0.000 0.000 0.207 54 K C 1.832 178.417 176.600 -0.025 0.000 1.049 54 K CA 1.509 57.783 56.287 -0.022 0.000 0.931 54 K CB -0.052 32.437 32.500 -0.018 0.000 0.714 54 K HN 0.234 nan 8.250 nan 0.000 0.440 55 D N 0.690 121.076 120.400 -0.023 0.000 2.144 55 D HA -0.129 4.511 4.640 0.000 0.000 0.200 55 D C 1.895 178.175 176.300 -0.034 0.000 0.978 55 D CA 0.847 54.832 54.000 -0.024 0.000 0.833 55 D CB 0.100 40.889 40.800 -0.017 0.000 0.961 55 D HN 0.008 nan 8.370 nan 0.000 0.470 56 L N 1.008 122.211 121.223 -0.034 0.000 1.994 56 L HA -0.128 4.212 4.340 0.000 0.000 0.208 56 L C 2.405 179.229 176.870 -0.076 0.000 1.071 56 L CA 1.048 55.861 54.840 -0.046 0.000 0.745 56 L CB -1.260 40.782 42.059 -0.028 0.000 0.892 56 L HN 0.057 nan 8.230 nan 0.000 0.431 57 L N 0.215 121.398 121.223 -0.067 0.000 1.990 57 L HA -0.269 4.071 4.340 0.000 0.000 0.213 57 L C 2.616 179.449 176.870 -0.061 0.000 1.072 57 L CA 2.259 57.055 54.840 -0.074 0.000 0.755 57 L CB -0.874 41.156 42.059 -0.048 0.000 0.889 57 L HN 0.530 nan 8.230 nan 0.000 0.432 58 E N -0.714 119.459 120.200 -0.046 0.000 2.130 58 E HA -0.330 4.020 4.350 0.000 0.000 0.196 58 E C 2.423 178.995 176.600 -0.047 0.000 0.998 58 E CA 1.635 58.012 56.400 -0.037 0.000 0.806 58 E CB -0.251 29.431 29.700 -0.029 0.000 0.738 58 E HN 0.547 nan 8.360 nan 0.000 0.459 59 R N 0.193 120.651 120.500 -0.069 0.000 2.062 59 R HA -0.078 4.262 4.340 0.000 0.000 0.229 59 R C 2.584 178.821 176.300 -0.106 0.000 1.128 59 R CA 1.116 57.159 56.100 -0.095 0.000 0.960 59 R CB -0.230 29.991 30.300 -0.133 0.000 0.855 59 R HN 0.249 nan 8.270 nan 0.000 0.432 60 L N 1.105 122.256 121.223 -0.121 0.000 2.042 60 L HA -0.203 4.138 4.340 0.000 0.000 0.210 60 L C 2.531 179.444 176.870 0.072 0.000 1.076 60 L CA 1.377 56.182 54.840 -0.058 0.000 0.749 60 L CB -0.385 41.565 42.059 -0.182 0.000 0.893 60 L HN 0.151 nan 8.230 nan 0.000 0.432 61 K N 0.449 120.855 120.400 0.010 0.000 2.063 61 K HA -0.198 4.122 4.320 0.000 0.000 0.208 61 K C 2.002 178.606 176.600 0.007 0.000 1.048 61 K CA 1.340 57.636 56.287 0.015 0.000 0.928 61 K CB -0.309 32.188 32.500 -0.005 0.000 0.713 61 K HN 0.360 nan 8.250 nan 0.000 0.442 62 K N 0.741 121.138 120.400 -0.005 0.000 2.281 62 K HA -0.057 4.263 4.320 0.000 0.000 0.203 62 K C 1.918 178.514 176.600 -0.006 0.000 1.046 62 K CA 0.714 56.994 56.287 -0.012 0.000 0.938 62 K CB -0.032 32.455 32.500 -0.021 0.000 0.737 62 K HN 0.144 nan 8.250 nan 0.000 0.458 63 L N 0.322 121.560 121.223 0.026 0.000 2.592 63 L HA 0.037 4.377 4.340 0.000 0.000 0.227 63 L C -0.104 176.712 176.870 -0.090 0.000 1.127 63 L CA 0.370 55.233 54.840 0.038 0.000 0.884 63 L CB -0.001 42.176 42.059 0.196 0.000 1.065 63 L HN 0.252 nan 8.230 nan 0.000 0.457 64 E N -1.118 119.032 120.200 -0.083 0.000 3.169 64 E HA -0.194 4.156 4.350 0.000 0.000 0.305 64 E C -0.465 175.964 176.600 -0.284 0.000 0.912 64 E CA 0.127 56.428 56.400 -0.166 0.000 1.029 64 E CB -1.642 27.949 29.700 -0.181 0.000 1.514 64 E HN 0.223 nan 8.360 nan 0.000 0.412 65 F N 1.197 121.119 119.950 -0.047 0.000 2.394 65 F HA 0.259 4.786 4.527 0.000 0.000 0.340 65 F C 1.176 176.939 175.800 -0.062 0.000 1.105 65 F CA -0.283 57.682 58.000 -0.058 0.000 1.124 65 F CB 0.830 39.758 39.000 -0.121 0.000 1.145 65 F HN -0.140 nan 8.300 nan 0.000 0.505 66 E N 4.377 124.654 120.200 0.130 0.000 2.014 66 E HA 0.488 4.838 4.350 0.000 0.000 0.275 66 E C -0.723 175.922 176.600 0.076 0.000 0.997 66 E CA -0.119 56.328 56.400 0.078 0.000 0.804 66 E CB 1.050 30.788 29.700 0.064 0.000 1.090 66 E HN 0.468 nan 8.360 nan 0.000 0.401 67 I N 1.285 121.864 120.570 0.015 0.000 2.769 67 I HA 0.241 4.411 4.170 0.000 0.000 0.298 67 I C -0.434 175.685 176.117 0.004 0.000 1.128 67 I CA -0.652 60.620 61.300 -0.046 0.000 1.031 67 I CB 2.424 40.217 38.000 -0.344 0.000 1.235 67 I HN 0.297 nan 8.210 nan 0.000 0.423 68 S N 2.337 118.078 115.700 0.069 0.000 2.537 68 S HA 0.261 4.731 4.470 0.000 0.000 0.301 68 S C 0.809 175.450 174.600 0.069 0.000 1.092 68 S CA -0.469 57.770 58.200 0.065 0.000 1.048 68 S CB 1.693 64.942 63.200 0.083 0.000 1.053 68 S HN 0.749 nan 8.310 nan 0.000 0.501 69 E N 1.428 121.653 120.200 0.041 0.000 2.097 69 E HA -0.234 4.116 4.350 0.000 0.000 0.196 69 E C 0.750 177.386 176.600 0.061 0.000 1.000 69 E CA 2.033 58.454 56.400 0.036 0.000 0.804 69 E CB -0.096 29.614 29.700 0.016 0.000 0.740 69 E HN 0.831 nan 8.360 nan 0.000 0.454 70 D N -0.354 120.084 120.400 0.064 0.000 2.378 70 D HA -0.138 4.502 4.640 0.000 0.000 0.222 70 D C 0.816 177.174 176.300 0.097 0.000 0.980 70 D CA 0.696 54.736 54.000 0.067 0.000 0.907 70 D CB -0.194 40.635 40.800 0.049 0.000 0.899 70 D HN 0.312 nan 8.370 nan 0.000 0.527 71 E N -0.187 120.104 120.200 0.153 0.000 2.481 71 E HA 0.207 4.557 4.350 0.000 0.000 0.198 71 E C 0.189 176.969 176.600 0.301 0.000 1.027 71 E CA -0.190 56.336 56.400 0.210 0.000 0.900 71 E CB 0.683 30.590 29.700 0.346 0.000 0.993 71 E HN 0.382 nan 8.360 nan 0.000 0.482 72 I N 1.500 122.214 120.570 0.241 0.000 2.315 72 I HA 0.238 4.408 4.170 0.000 0.000 0.291 72 I C -0.732 175.506 176.117 0.202 0.000 1.006 72 I CA -0.733 60.704 61.300 0.230 0.000 1.265 72 I CB 0.698 38.772 38.000 0.124 0.000 1.387 72 I HN -0.084 nan 8.210 nan 0.000 0.475 73 F N 6.475 126.437 119.950 0.021 0.000 2.493 73 F HA 0.548 5.075 4.527 0.000 0.000 0.329 73 F C 0.238 176.038 175.800 -0.000 0.000 1.126 73 F CA -0.259 57.706 58.000 -0.057 0.000 0.937 73 F CB 1.569 40.465 39.000 -0.174 0.000 1.146 73 F HN 0.502 nan 8.300 nan 0.000 0.442 74 T N 0.317 114.628 114.554 -0.405 0.000 2.910 74 T HA 0.320 4.670 4.350 0.000 0.000 0.287 74 T C 0.903 175.490 174.700 -0.188 0.000 1.050 74 T CA -0.002 62.011 62.100 -0.145 0.000 1.011 74 T CB 1.320 70.139 68.868 -0.082 0.000 1.195 74 T HN 0.593 nan 8.240 nan 0.000 0.540 75 S N 0.405 116.170 115.700 0.108 0.000 2.447 75 S HA -0.035 4.435 4.470 0.000 0.000 0.233 75 S C 1.938 176.536 174.600 -0.003 0.000 1.006 75 S CA 0.527 58.801 58.200 0.123 0.000 0.957 75 S CB -0.968 62.294 63.200 0.104 0.000 0.773 75 S HN 0.632 nan 8.310 nan 0.000 0.507 76 L N 1.275 122.469 121.223 -0.048 0.000 2.056 76 L HA -0.071 4.269 4.340 0.000 0.000 0.207 76 L C 2.936 179.677 176.870 -0.214 0.000 1.078 76 L CA 1.532 56.356 54.840 -0.027 0.000 0.749 76 L CB -1.529 40.528 42.059 -0.003 0.000 0.901 76 L HN 0.352 nan 8.230 nan 0.000 0.433 77 T N 0.333 114.658 114.554 -0.382 0.000 2.684 77 T HA -0.231 4.119 4.350 0.000 0.000 0.267 77 T C 2.042 176.505 174.700 -0.395 0.000 1.036 77 T CA 1.479 63.281 62.100 -0.496 0.000 1.148 77 T CB -0.361 68.007 68.868 -0.833 0.000 0.863 77 T HN 0.448 nan 8.240 nan 0.000 0.436 78 A N 1.332 123.893 122.820 -0.432 0.000 1.972 78 A HA 0.196 4.516 4.320 0.000 0.000 0.219 78 A C 2.623 180.225 177.584 0.029 0.000 1.169 78 A CA 1.754 53.743 52.037 -0.079 0.000 0.635 78 A CB -0.989 18.058 19.000 0.078 0.000 0.810 78 A HN 0.536 nan 8.150 nan 0.000 0.446 79 A N -0.598 122.246 122.820 0.039 0.000 1.897 79 A HA -0.090 4.230 4.320 0.000 0.000 0.215 79 A C 2.262 179.945 177.584 0.164 0.000 1.181 79 A CA 1.384 53.502 52.037 0.134 0.000 0.620 79 A CB -0.478 18.659 19.000 0.229 0.000 0.821 79 A HN 0.473 nan 8.150 nan 0.000 0.443 80 R N -0.159 120.381 120.500 0.066 0.000 2.081 80 R HA -0.165 4.175 4.340 0.000 0.000 0.235 80 R C 1.733 178.045 176.300 0.019 0.000 1.131 80 R CA 1.713 57.816 56.100 0.004 0.000 0.960 80 R CB -0.350 29.775 30.300 -0.292 0.000 0.856 80 R HN 0.523 nan 8.270 nan 0.000 0.436 81 N N 1.069 119.774 118.700 0.007 0.000 2.069 81 N HA -0.208 4.532 4.740 0.000 0.000 0.191 81 N C 1.689 177.231 175.510 0.054 0.000 1.031 81 N CA 1.052 54.126 53.050 0.040 0.000 0.852 81 N CB -0.467 38.066 38.487 0.076 0.000 1.018 81 N HN 0.156 nan 8.380 nan 0.000 0.423 82 L N 1.094 122.357 121.223 0.067 0.000 2.046 82 L HA 0.013 4.353 4.340 0.000 0.000 0.208 82 L C 1.951 178.857 176.870 0.059 0.000 1.077 82 L CA 1.145 56.024 54.840 0.064 0.000 0.747 82 L CB -0.481 41.621 42.059 0.071 0.000 0.896 82 L HN 0.113 nan 8.230 nan 0.000 0.432 83 I N -0.474 120.141 120.570 0.075 0.000 2.163 83 I HA -0.337 3.833 4.170 0.000 0.000 0.243 83 I C 2.430 178.579 176.117 0.053 0.000 1.085 83 I CA 1.697 63.040 61.300 0.071 0.000 1.347 83 I CB -0.290 37.778 38.000 0.113 0.000 1.044 83 I HN 0.354 nan 8.210 nan 0.000 0.408 84 E N -0.019 120.211 120.200 0.051 0.000 2.072 84 E HA -0.272 4.078 4.350 0.000 0.000 0.191 84 E C 2.191 178.808 176.600 0.029 0.000 0.985 84 E CA 0.961 57.382 56.400 0.036 0.000 0.801 84 E CB -0.116 29.601 29.700 0.028 0.000 0.750 84 E HN 0.432 nan 8.360 nan 0.000 0.452 85 Q N 0.967 120.786 119.800 0.032 0.000 2.170 85 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 85 Q C 1.515 177.530 176.000 0.024 0.000 0.976 85 Q CA 1.234 57.053 55.803 0.027 0.000 0.858 85 Q CB 0.157 28.914 28.738 0.032 0.000 0.907 85 Q HN 0.118 nan 8.270 nan 0.000 0.433 86 K N 0.017 120.433 120.400 0.027 0.000 2.361 86 K HA 0.004 4.324 4.320 0.000 0.000 0.196 86 K C -0.135 176.475 176.600 0.017 0.000 1.039 86 K CA 0.210 56.510 56.287 0.022 0.000 1.001 86 K CB 0.344 32.858 32.500 0.023 0.000 0.795 86 K HN 0.253 nan 8.250 nan 0.000 0.495 87 Q N 0.428 120.240 119.800 0.020 0.000 2.459 87 Q HA -0.136 4.204 4.340 0.000 0.000 0.322 87 Q C -0.618 175.390 176.000 0.013 0.000 1.427 87 Q CA 0.247 56.059 55.803 0.016 0.000 0.861 87 Q CB -1.853 26.892 28.738 0.012 0.000 1.137 87 Q HN 0.248 nan 8.270 nan 0.000 0.394 88 V N -2.914 117.009 119.914 0.016 0.000 2.994 88 V HA 0.703 4.823 4.120 0.000 0.000 0.318 88 V C 0.161 176.260 176.094 0.009 0.000 1.085 88 V CA -1.108 61.197 62.300 0.009 0.000 0.998 88 V CB 2.223 34.050 31.823 0.007 0.000 1.063 88 V HN 0.308 nan 8.190 nan 0.000 0.447 89 R N 2.765 123.264 120.500 -0.002 0.000 2.287 89 R HA 0.488 4.828 4.340 0.000 0.000 0.316 89 R C -2.608 173.678 176.300 -0.022 0.000 1.050 89 R CA -1.567 54.528 56.100 -0.007 0.000 0.983 89 R CB 1.579 31.872 30.300 -0.011 0.000 1.140 89 R HN 0.662 nan 8.270 nan 0.000 0.528 93 L N 4.150 125.282 121.223 -0.151 0.000 2.399 93 L HA 0.439 4.779 4.340 0.000 0.000 0.257 93 L C -0.262 176.572 176.870 -0.060 0.000 1.236 93 L CA 0.801 55.597 54.840 -0.073 0.000 1.144 93 L CB -0.101 42.006 42.059 0.080 0.000 1.379 93 L HN 0.378 nan 8.230 nan 0.000 0.414 94 L N -0.223 120.947 121.223 -0.089 0.000 2.371 94 L HA 0.444 4.784 4.340 0.000 0.000 0.262 94 L C 0.108 176.972 176.870 -0.010 0.000 1.006 94 L CA -1.126 53.659 54.840 -0.093 0.000 0.818 94 L CB 2.090 44.061 42.059 -0.148 0.000 1.354 94 L HN 0.151 nan 8.230 nan 0.000 0.415 95 D N 1.084 121.427 120.400 -0.095 0.000 2.571 95 D HA -0.108 4.532 4.640 0.000 0.000 0.231 95 D C 0.372 176.667 176.300 -0.009 0.000 1.133 95 D CA 0.340 54.287 54.000 -0.089 0.000 0.862 95 D CB 1.136 41.870 40.800 -0.111 0.000 1.179 95 D HN 0.475 nan 8.370 nan 0.000 0.474 96 D N 3.393 123.802 120.400 0.015 0.000 2.221 96 D HA -0.137 4.503 4.640 0.000 0.000 0.204 96 D C 1.800 178.115 176.300 0.023 0.000 0.982 96 D CA 0.807 54.833 54.000 0.043 0.000 0.857 96 D CB 0.078 40.901 40.800 0.038 0.000 0.934 96 D HN 0.467 nan 8.370 nan 0.000 0.475 97 R N 0.305 120.807 120.500 0.004 0.000 2.237 97 R HA 0.055 4.395 4.340 0.000 0.000 0.219 97 R C 1.961 178.279 176.300 0.031 0.000 1.080 97 R CA 0.916 57.021 56.100 0.009 0.000 0.995 97 R CB -0.014 30.281 30.300 -0.008 0.000 0.875 97 R HN 0.069 nan 8.270 nan 0.000 0.462 98 A N 0.699 123.549 122.820 0.049 0.000 2.169 98 A HA 0.038 4.359 4.320 0.000 0.000 0.212 98 A C 1.957 179.667 177.584 0.209 0.000 1.153 98 A CA 0.336 52.440 52.037 0.113 0.000 0.756 98 A CB -0.187 18.885 19.000 0.121 0.000 0.813 98 A HN 0.158 nan 8.150 nan 0.000 0.471 99 L N -0.254 121.057 121.223 0.147 0.000 2.043 99 L HA -0.159 4.181 4.340 0.000 0.000 0.212 99 L C -0.452 176.530 176.870 0.187 0.000 1.075 99 L CA 1.641 56.588 54.840 0.177 0.000 0.752 99 L CB -1.624 40.482 42.059 0.078 0.000 0.891 99 L HN 0.228 nan 8.230 nan 0.000 0.432 100 P HA -0.198 nan 4.420 nan 0.000 0.217 100 P C 1.041 178.338 177.300 -0.005 0.000 1.148 100 P CA 1.177 64.302 63.100 0.041 0.000 0.834 100 P CB -0.075 31.633 31.700 0.014 0.000 0.783 101 E N -1.969 118.202 120.200 -0.049 0.000 2.515 101 E HA -0.066 4.284 4.350 0.000 0.000 0.201 101 E C 0.699 176.916 176.600 -0.637 0.000 1.071 101 E CA 0.853 57.046 56.400 -0.345 0.000 0.880 101 E CB -0.470 28.934 29.700 -0.494 0.000 0.828 101 E HN 0.459 nan 8.360 nan 0.000 0.540 102 F N 0.007 119.942 119.950 -0.026 0.000 2.798 102 F HA 0.048 4.575 4.527 0.000 0.000 0.328 102 F C 0.786 176.575 175.800 -0.018 0.000 1.098 102 F CA -0.446 57.539 58.000 -0.024 0.000 1.172 102 F CB 0.160 39.144 39.000 -0.027 0.000 1.072 102 F HN -0.241 nan 8.300 nan 0.000 0.555 103 T N -1.188 113.414 114.554 0.080 0.000 2.939 103 T HA 0.309 4.659 4.350 0.000 0.000 0.312 103 T C 1.502 176.223 174.700 0.034 0.000 1.064 103 T CA 0.642 62.771 62.100 0.049 0.000 1.136 103 T CB 0.971 69.850 68.868 0.020 0.000 1.035 103 T HN 0.764 nan 8.240 nan 0.000 0.538 104 G N 1.398 110.218 108.800 0.034 0.000 2.184 104 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 104 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 104 G C 0.140 175.063 174.900 0.037 0.000 0.975 104 G CA -0.023 45.093 45.100 0.026 0.000 0.642 104 G HN 1.159 nan 8.290 nan 0.000 0.536 105 V N 2.072 122.025 119.914 0.065 0.000 2.385 105 V HA 0.300 4.420 4.120 0.000 0.000 0.269 105 V C 0.912 177.036 176.094 0.049 0.000 1.043 105 V CA -0.314 62.030 62.300 0.074 0.000 0.906 105 V CB 1.360 33.271 31.823 0.147 0.000 0.995 105 V HN 0.467 nan 8.190 nan 0.000 0.467 106 Q N 2.720 122.538 119.800 0.030 0.000 2.247 106 Q HA 0.049 4.389 4.340 0.000 0.000 0.288 106 Q C 1.074 177.077 176.000 0.004 0.000 1.079 106 Q CA 0.645 56.457 55.803 0.014 0.000 0.932 106 Q CB 0.497 29.241 28.738 0.009 0.000 1.133 106 Q HN 0.969 nan 8.270 nan 0.000 0.377 107 T N -2.107 112.442 114.554 -0.007 0.000 3.044 107 T HA -0.022 4.328 4.350 0.000 0.000 0.260 107 T C 0.525 175.209 174.700 -0.027 0.000 1.019 107 T CA -0.544 61.541 62.100 -0.026 0.000 0.921 107 T CB 0.330 69.171 68.868 -0.045 0.000 1.053 107 T HN 0.555 nan 8.240 nan 0.000 0.533 108 Q N 2.102 121.891 119.800 -0.018 0.000 2.454 108 Q HA 0.103 4.443 4.340 0.000 0.000 0.247 108 Q C -0.295 175.695 176.000 -0.017 0.000 1.028 108 Q CA 0.082 55.875 55.803 -0.017 0.000 0.910 108 Q CB 0.042 28.774 28.738 -0.011 0.000 1.276 108 Q HN 0.269 nan 8.270 nan 0.000 0.489 109 D N 1.123 121.512 120.400 -0.018 0.000 2.810 109 D HA -0.121 4.519 4.640 0.000 0.000 0.224 109 D C -2.103 174.184 176.300 -0.022 0.000 1.222 109 D CA 0.227 54.216 54.000 -0.019 0.000 0.698 109 D CB -0.347 40.445 40.800 -0.014 0.000 0.961 109 D HN 0.476 nan 8.370 nan 0.000 0.403 110 P HA 0.056 nan 4.420 nan 0.000 0.264 110 P C 0.312 177.593 177.300 -0.032 0.000 1.183 110 P CA 0.237 63.317 63.100 -0.033 0.000 0.763 110 P CB 0.349 32.023 31.700 -0.043 0.000 0.807 111 N N 0.909 119.592 118.700 -0.028 0.000 2.377 111 N HA 0.458 5.198 4.740 0.000 0.000 0.259 111 N C -0.796 174.699 175.510 -0.025 0.000 1.332 111 N CA -0.695 52.339 53.050 -0.027 0.000 0.877 111 N CB 0.551 39.025 38.487 -0.021 0.000 1.299 111 N HN 0.381 nan 8.380 nan 0.000 0.501 112 A N -0.748 122.054 122.820 -0.029 0.000 2.608 112 A HA 0.728 5.049 4.320 0.000 0.000 0.292 112 A C -1.863 175.699 177.584 -0.036 0.000 1.066 112 A CA -0.615 51.407 52.037 -0.026 0.000 0.676 112 A CB 1.406 20.397 19.000 -0.016 0.000 1.277 112 A HN 0.017 nan 8.150 nan 0.000 0.413 113 V N 0.837 120.732 119.914 -0.032 0.000 2.577 113 V HA 0.564 4.684 4.120 0.000 0.000 0.303 113 V C -0.783 175.289 176.094 -0.037 0.000 1.042 113 V CA -0.543 61.734 62.300 -0.039 0.000 0.872 113 V CB 1.633 33.441 31.823 -0.025 0.000 0.998 113 V HN 0.763 nan 8.190 nan 0.000 0.423 114 V N 6.337 126.212 119.914 -0.065 0.000 2.409 114 V HA 0.546 4.666 4.120 0.000 0.000 0.291 114 V C -0.372 175.685 176.094 -0.061 0.000 1.020 114 V CA -0.479 61.780 62.300 -0.068 0.000 0.848 114 V CB 1.819 33.564 31.823 -0.129 0.000 0.990 114 V HN 0.769 nan 8.190 nan 0.000 0.430 115 I N 4.318 124.878 120.570 -0.016 0.000 2.389 115 I HA 0.826 4.996 4.170 0.000 0.000 0.288 115 I C 0.518 176.651 176.117 0.028 0.000 0.999 115 I CA 0.074 61.395 61.300 0.036 0.000 1.129 115 I CB 1.357 39.397 38.000 0.067 0.000 1.288 115 I HN 0.683 nan 8.210 nan 0.000 0.444 116 G N 6.170 114.986 108.800 0.025 0.000 2.990 116 G HA2 0.411 4.371 3.960 0.000 0.000 0.208 116 G HA3 0.411 4.371 3.960 0.000 0.000 0.208 116 G C -1.235 173.665 174.900 -0.000 0.000 1.334 116 G CA -0.775 44.301 45.100 -0.040 0.000 1.024 116 G HN 0.495 nan 8.290 nan 0.000 0.574 117 L N 0.883 122.027 121.223 -0.132 0.000 2.261 117 L HA 0.689 5.029 4.340 0.000 0.000 0.289 117 L C 0.331 176.910 176.870 -0.485 0.000 1.059 117 L CA -0.594 54.122 54.840 -0.206 0.000 0.816 117 L CB 0.614 42.572 42.059 -0.169 0.000 1.191 117 L HN 0.563 nan 8.230 nan 0.000 0.431 118 A N 6.692 128.813 122.820 -1.165 0.000 3.370 118 A HA 0.531 4.851 4.320 0.000 0.000 0.295 118 A C -1.888 174.942 177.584 -1.255 0.000 1.030 118 A CA -0.807 50.599 52.037 -1.053 0.000 0.883 118 A CB 0.001 18.595 19.000 -0.676 0.000 1.191 118 A HN 0.616 nan 8.150 nan 0.000 0.507 119 P HA -0.248 nan 4.420 nan 0.000 0.220 119 P C 1.177 178.300 177.300 -0.295 0.000 1.155 119 P CA 1.689 64.546 63.100 -0.405 0.000 0.880 119 P CB 0.433 32.019 31.700 -0.189 0.000 0.790 120 E N -2.190 117.786 120.200 -0.374 0.000 2.274 120 E HA -0.140 4.210 4.350 0.000 0.000 0.194 120 E C 1.279 177.749 176.600 -0.217 0.000 0.996 120 E CA 0.991 57.204 56.400 -0.313 0.000 0.840 120 E CB -0.558 28.866 29.700 -0.460 0.000 0.772 120 E HN 0.531 nan 8.360 nan 0.000 0.491 121 H N -2.061 116.936 119.070 -0.121 0.000 2.652 121 H HA 0.160 4.716 4.556 0.000 0.000 0.274 121 H C -0.301 174.982 175.328 -0.075 0.000 1.021 121 H CA -0.379 55.607 56.048 -0.104 0.000 1.187 121 H CB 0.430 30.103 29.762 -0.148 0.000 1.505 121 H HN -0.011 nan 8.280 nan 0.000 0.530 122 F N 2.671 122.513 119.950 -0.180 0.000 2.752 122 F HA 0.171 4.698 4.527 0.000 0.000 0.332 122 F C 0.389 176.161 175.800 -0.047 0.000 1.188 122 F CA -0.930 56.876 58.000 -0.323 0.000 1.296 122 F CB -1.470 37.013 39.000 -0.862 0.000 1.526 122 F HN 0.326 nan 8.300 nan 0.000 0.576 123 H N -4.165 115.026 119.070 0.203 0.000 2.747 123 H HA 0.270 4.826 4.556 0.000 0.000 0.371 123 H C 0.754 176.200 175.328 0.197 0.000 1.161 123 H CA -1.114 55.050 56.048 0.193 0.000 1.167 123 H CB 0.444 30.296 29.762 0.149 0.000 1.732 123 H HN 0.033 nan 8.280 nan 0.000 0.544 124 Y N 1.274 121.707 120.300 0.222 0.000 2.102 124 Y HA -0.361 4.189 4.550 0.000 0.000 0.280 124 Y C 2.619 178.584 175.900 0.110 0.000 1.178 124 Y CA 2.698 60.874 58.100 0.127 0.000 1.146 124 Y CB -0.064 38.462 38.460 0.111 0.000 0.968 124 Y HN 0.820 nan 8.280 nan 0.000 0.504 125 Q N 0.427 120.471 119.800 0.406 0.000 2.061 125 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 125 Q C 2.076 178.115 176.000 0.066 0.000 0.984 125 Q CA 2.383 58.358 55.803 0.287 0.000 0.846 125 Q CB -0.687 28.272 28.738 0.368 0.000 0.902 125 Q HN 0.672 nan 8.270 nan 0.000 0.421 126 L N -0.675 120.485 121.223 -0.104 0.000 2.072 126 L HA -0.080 4.260 4.340 0.000 0.000 0.205 126 L C 2.306 179.100 176.870 -0.127 0.000 1.079 126 L CA 0.669 55.407 54.840 -0.171 0.000 0.752 126 L CB -0.269 41.588 42.059 -0.337 0.000 0.906 126 L HN 0.266 nan 8.230 nan 0.000 0.436 127 L N -0.427 120.703 121.223 -0.155 0.000 2.083 127 L HA -0.222 4.118 4.340 0.000 0.000 0.209 127 L C 2.210 179.003 176.870 -0.128 0.000 1.083 127 L CA 1.249 56.013 54.840 -0.127 0.000 0.752 127 L CB -0.564 41.417 42.059 -0.130 0.000 0.899 127 L HN 0.341 nan 8.230 nan 0.000 0.433 128 N N -0.341 118.221 118.700 -0.229 0.000 2.171 128 N HA -0.182 4.558 4.740 0.000 0.000 0.184 128 N C 1.900 177.451 175.510 0.069 0.000 1.021 128 N CA 1.037 54.017 53.050 -0.118 0.000 0.854 128 N CB 0.058 38.368 38.487 -0.294 0.000 0.994 128 N HN 0.254 nan 8.380 nan 0.000 0.426 129 Q N -0.156 119.653 119.800 0.015 0.000 2.062 129 Q HA -0.236 4.104 4.340 0.000 0.000 0.209 129 Q C 2.084 178.090 176.000 0.010 0.000 0.996 129 Q CA 1.922 57.733 55.803 0.015 0.000 0.859 129 Q CB -0.386 28.350 28.738 -0.004 0.000 0.920 129 Q HN 0.533 nan 8.270 nan 0.000 0.415 130 A N 0.897 123.723 122.820 0.009 0.000 1.865 130 A HA -0.227 4.094 4.320 0.000 0.000 0.217 130 A C 1.899 179.513 177.584 0.051 0.000 1.191 130 A CA 1.585 53.630 52.037 0.013 0.000 0.623 130 A CB -1.035 17.969 19.000 0.007 0.000 0.826 130 A HN 0.506 nan 8.150 nan 0.000 0.444 131 F N 0.936 120.839 119.950 -0.078 0.000 2.120 131 F HA -0.240 4.287 4.527 0.000 0.000 0.300 131 F C 2.257 178.026 175.800 -0.052 0.000 1.095 131 F CA 2.188 60.147 58.000 -0.068 0.000 1.249 131 F CB -0.334 38.612 39.000 -0.091 0.000 0.995 131 F HN 0.142 nan 8.300 nan 0.000 0.480 132 R N 0.184 120.533 120.500 -0.252 0.000 2.148 132 R HA -0.068 4.272 4.340 0.000 0.000 0.227 132 R C 2.270 178.433 176.300 -0.229 0.000 1.103 132 R CA 1.438 57.327 56.100 -0.351 0.000 0.983 132 R CB -0.426 29.784 30.300 -0.149 0.000 0.874 132 R HN 0.401 nan 8.270 nan 0.000 0.451 133 L N 0.322 121.464 121.223 -0.135 0.000 2.072 133 L HA -0.143 4.197 4.340 0.000 0.000 0.205 133 L C 2.230 179.033 176.870 -0.112 0.000 1.079 133 L CA 1.088 55.868 54.840 -0.100 0.000 0.752 133 L CB -0.342 41.679 42.059 -0.062 0.000 0.906 133 L HN 0.188 nan 8.230 nan 0.000 0.436 134 L N -0.631 120.520 121.223 -0.119 0.000 2.093 134 L HA -0.204 4.136 4.340 0.000 0.000 0.208 134 L C 2.538 179.321 176.870 -0.144 0.000 1.085 134 L CA 0.962 55.744 54.840 -0.096 0.000 0.755 134 L CB -0.454 41.581 42.059 -0.040 0.000 0.904 134 L HN 0.277 nan 8.230 nan 0.000 0.435 135 L N -0.265 120.795 121.223 -0.270 0.000 2.043 135 L HA -0.267 4.073 4.340 0.000 0.000 0.212 135 L C 1.748 178.517 176.870 -0.167 0.000 1.075 135 L CA 1.267 55.942 54.840 -0.275 0.000 0.752 135 L CB -0.508 41.283 42.059 -0.447 0.000 0.891 135 L HN 0.311 nan 8.230 nan 0.000 0.432 136 D N -0.374 119.936 120.400 -0.150 0.000 2.338 136 D HA 0.026 4.666 4.640 0.000 0.000 0.239 136 D C 1.470 177.727 176.300 -0.072 0.000 1.095 136 D CA 0.995 54.936 54.000 -0.099 0.000 0.888 136 D CB 0.319 41.067 40.800 -0.088 0.000 0.899 136 D HN 0.509 nan 8.370 nan 0.000 0.525 137 G N 0.296 109.053 108.800 -0.072 0.000 2.175 137 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 137 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 137 G C 0.633 175.509 174.900 -0.039 0.000 0.982 137 G CA 0.118 45.189 45.100 -0.049 0.000 0.641 137 G HN 0.587 nan 8.290 nan 0.000 0.527 138 A N 1.607 124.400 122.820 -0.044 0.000 2.561 138 A HA 0.521 4.841 4.320 0.000 0.000 0.234 138 A C -0.887 176.683 177.584 -0.023 0.000 1.055 138 A CA 0.324 52.342 52.037 -0.033 0.000 0.756 138 A CB 0.045 19.021 19.000 -0.039 0.000 0.986 138 A HN 0.388 nan 8.150 nan 0.000 0.505 139 P HA 0.236 nan 4.420 nan 0.000 0.275 139 P C -0.810 176.488 177.300 -0.004 0.000 1.227 139 P CA -0.369 62.729 63.100 -0.005 0.000 0.781 139 P CB 0.857 32.558 31.700 0.003 0.000 0.906 140 L N 4.613 125.838 121.223 0.003 0.000 2.265 140 L HA 0.366 4.706 4.340 0.000 0.000 0.288 140 L C -0.295 176.582 176.870 0.012 0.000 1.058 140 L CA -0.266 54.578 54.840 0.007 0.000 0.809 140 L CB -0.246 41.821 42.059 0.013 0.000 1.179 140 L HN 0.257 nan 8.230 nan 0.000 0.429 141 I N 5.572 126.148 120.570 0.010 0.000 2.382 141 I HA 0.520 4.690 4.170 0.000 0.000 0.286 141 I C -0.117 176.010 176.117 0.016 0.000 1.002 141 I CA -0.490 60.821 61.300 0.020 0.000 1.135 141 I CB 1.548 39.562 38.000 0.023 0.000 1.288 141 I HN 0.742 nan 8.210 nan 0.000 0.448 142 A N 6.448 129.281 122.820 0.022 0.000 2.288 142 A HA 0.609 4.929 4.320 0.000 0.000 0.320 142 A C 0.837 178.432 177.584 0.018 0.000 1.217 142 A CA -0.498 51.545 52.037 0.011 0.000 0.840 142 A CB 0.688 19.694 19.000 0.010 0.000 1.179 142 A HN 0.802 nan 8.150 nan 0.000 0.504 143 I N 1.018 121.585 120.570 -0.006 0.000 2.090 143 I HA -0.120 4.050 4.170 0.000 0.000 0.236 143 I C 1.167 177.315 176.117 0.052 0.000 1.064 143 I CA 1.820 63.130 61.300 0.016 0.000 1.324 143 I CB -0.342 37.655 38.000 -0.006 0.000 1.044 143 I HN 0.950 nan 8.210 nan 0.000 0.399 144 H N -2.372 116.699 119.070 0.001 0.000 2.943 144 H HA 0.458 5.014 4.556 0.000 0.000 0.323 144 H C -0.538 174.795 175.328 0.009 0.000 1.296 144 H CA -1.073 54.966 56.048 -0.014 0.000 1.155 144 H CB 1.032 30.761 29.762 -0.054 0.000 1.882 144 H HN -0.231 nan 8.280 nan 0.000 0.553 145 K N 0.300 120.804 120.400 0.174 0.000 2.498 145 K HA 0.467 4.787 4.320 0.000 0.000 0.207 145 K C -0.193 176.491 176.600 0.139 0.000 1.033 145 K CA -0.083 56.267 56.287 0.105 0.000 1.138 145 K CB 0.671 33.204 32.500 0.056 0.000 0.860 145 K HN 0.662 nan 8.250 nan 0.000 0.490 146 A N 1.177 124.188 122.820 0.318 0.000 2.567 146 A HA -0.043 4.277 4.320 0.000 0.000 0.240 146 A C 0.973 178.596 177.584 0.065 0.000 1.053 146 A CA 0.245 52.368 52.037 0.144 0.000 0.755 146 A CB 0.240 19.355 19.000 0.191 0.000 0.978 146 A HN 0.446 nan 8.150 nan 0.000 0.507 147 R N 0.774 121.223 120.500 -0.085 0.000 2.070 147 R HA -0.043 4.297 4.340 0.000 0.000 0.233 147 R C 0.027 176.384 176.300 0.096 0.000 1.137 147 R CA 2.157 58.223 56.100 -0.057 0.000 0.945 147 R CB -0.242 29.962 30.300 -0.160 0.000 0.845 147 R HN 0.934 nan 8.270 nan 0.000 0.430 148 Y N -3.156 117.240 120.300 0.161 0.000 2.705 148 Y HA 0.495 5.045 4.550 0.000 0.000 0.332 148 Y C -1.024 175.042 175.900 0.276 0.000 1.221 148 Y CA -2.486 55.736 58.100 0.203 0.000 1.059 148 Y CB 0.710 39.224 38.460 0.091 0.000 1.298 148 Y HN 0.050 nan 8.280 nan 0.000 0.459 149 Y N -0.750 119.773 120.300 0.372 0.000 2.588 149 Y HA 0.670 5.220 4.550 0.000 0.000 0.343 149 Y C -1.111 174.925 175.900 0.228 0.000 1.065 149 Y CA -1.912 56.346 58.100 0.263 0.000 1.038 149 Y CB 1.873 40.427 38.460 0.157 0.000 1.297 149 Y HN 0.742 nan 8.280 nan 0.000 0.467 150 K N 3.410 123.837 120.400 0.044 0.000 2.338 150 K HA 0.286 4.606 4.320 0.000 0.000 0.290 150 K C -0.301 176.155 176.600 -0.240 0.000 1.069 150 K CA -0.302 55.917 56.287 -0.113 0.000 0.941 150 K CB 0.575 33.088 32.500 0.022 0.000 1.023 150 K HN 0.848 nan 8.250 nan 0.000 0.477 151 R N 2.495 122.738 120.500 -0.428 0.000 2.541 151 R HA 0.149 4.489 4.340 0.000 0.000 0.254 151 R C 0.820 177.071 176.300 -0.081 0.000 1.130 151 R CA -0.299 55.648 56.100 -0.254 0.000 1.152 151 R CB 0.606 30.717 30.300 -0.315 0.000 1.222 151 R HN 0.687 nan 8.270 nan 0.000 0.579 152 K N -0.334 120.056 120.400 -0.016 0.000 2.365 152 K HA -0.047 4.273 4.320 0.000 0.000 0.199 152 K C 0.334 176.923 176.600 -0.019 0.000 1.045 152 K CA 1.364 57.650 56.287 -0.002 0.000 0.962 152 K CB 0.171 32.683 32.500 0.020 0.000 0.759 152 K HN 0.531 nan 8.250 nan 0.000 0.469 153 D N -0.033 120.346 120.400 -0.036 0.000 2.395 153 D HA 0.208 4.848 4.640 0.000 0.000 0.213 153 D C 0.653 176.919 176.300 -0.057 0.000 1.110 153 D CA 0.150 54.128 54.000 -0.037 0.000 0.835 153 D CB 0.642 41.426 40.800 -0.026 0.000 0.965 153 D HN 0.299 nan 8.370 nan 0.000 0.505 154 G N -0.197 108.553 108.800 -0.084 0.000 2.334 154 G HA2 0.043 4.003 3.960 0.000 0.000 0.315 154 G HA3 0.043 4.003 3.960 0.000 0.000 0.315 154 G C -1.315 173.487 174.900 -0.164 0.000 1.284 154 G CA -0.853 44.184 45.100 -0.105 0.000 0.985 154 G HN 0.167 nan 8.290 nan 0.000 0.504 155 L N 0.581 121.695 121.223 -0.182 0.000 2.525 155 L HA 0.433 4.773 4.340 0.000 0.000 0.278 155 L C 1.027 177.772 176.870 -0.209 0.000 1.218 155 L CA 0.547 55.243 54.840 -0.240 0.000 0.878 155 L CB 0.504 42.347 42.059 -0.361 0.000 1.127 155 L HN 1.127 nan 8.230 nan 0.000 0.492 156 A N 4.403 127.075 122.820 -0.245 0.000 2.454 156 A HA 0.690 5.011 4.320 0.000 0.000 0.302 156 A C -0.631 177.021 177.584 0.113 0.000 1.079 156 A CA -0.760 51.206 52.037 -0.118 0.000 0.731 156 A CB 1.163 20.039 19.000 -0.207 0.000 1.299 156 A HN 0.598 nan 8.150 nan 0.000 0.413 157 L N 1.696 123.061 121.223 0.236 0.000 2.485 157 L HA 0.349 4.690 4.340 0.000 0.000 0.275 157 L C 1.312 178.487 176.870 0.509 0.000 1.207 157 L CA 0.391 55.450 54.840 0.365 0.000 0.855 157 L CB 0.387 42.690 42.059 0.406 0.000 1.114 157 L HN 0.909 nan 8.230 nan 0.000 0.485 158 G N 2.209 111.297 108.800 0.479 0.000 2.583 158 G HA2 0.377 4.337 3.960 0.000 0.000 0.280 158 G HA3 0.377 4.337 3.960 0.000 0.000 0.280 158 G C -1.850 173.301 174.900 0.418 0.000 1.376 158 G CA -0.576 44.783 45.100 0.433 0.000 1.043 158 G HN 0.513 nan 8.290 nan 0.000 0.538 159 P HA -0.012 nan 4.420 nan 0.000 0.222 159 P C 1.840 179.254 177.300 0.190 0.000 1.153 159 P CA 1.333 64.598 63.100 0.276 0.000 0.798 159 P CB -0.006 31.687 31.700 -0.012 0.000 0.796 160 G N 1.634 110.510 108.800 0.127 0.000 2.469 160 G HA2 -0.203 3.758 3.960 0.000 0.000 0.219 160 G HA3 -0.203 3.758 3.960 0.000 0.000 0.219 160 G C -0.715 174.189 174.900 0.007 0.000 1.150 160 G CA 0.986 46.123 45.100 0.063 0.000 0.763 160 G HN 0.293 nan 8.290 nan 0.000 0.561 161 P HA -0.041 nan 4.420 nan 0.000 0.216 161 P C 1.329 178.401 177.300 -0.380 0.000 1.153 161 P CA 0.802 63.767 63.100 -0.225 0.000 0.848 161 P CB -0.144 31.362 31.700 -0.323 0.000 0.787 162 F N -1.328 118.486 119.950 -0.228 0.000 2.259 162 F HA -0.112 4.415 4.527 0.000 0.000 0.298 162 F C 2.269 177.903 175.800 -0.277 0.000 1.088 162 F CA 0.784 58.549 58.000 -0.392 0.000 1.358 162 F CB -1.479 36.950 39.000 -0.952 0.000 1.040 162 F HN -0.280 nan 8.300 nan 0.000 0.505 163 V N -0.575 119.326 119.914 -0.022 0.000 2.343 163 V HA -0.276 3.844 4.120 0.000 0.000 0.247 163 V C 2.274 178.357 176.094 -0.018 0.000 1.051 163 V CA 2.395 64.686 62.300 -0.015 0.000 1.036 163 V CB -1.043 30.782 31.823 0.003 0.000 0.654 163 V HN 0.356 nan 8.190 nan 0.000 0.451 164 T N 0.210 114.740 114.554 -0.040 0.000 2.867 164 T HA -0.104 4.246 4.350 0.000 0.000 0.268 164 T C 2.039 176.725 174.700 -0.025 0.000 1.057 164 T CA 1.428 63.508 62.100 -0.032 0.000 1.136 164 T CB -0.337 68.491 68.868 -0.066 0.000 0.874 164 T HN 0.566 nan 8.240 nan 0.000 0.466 165 A N 1.156 123.923 122.820 -0.088 0.000 1.902 165 A HA 0.019 4.339 4.320 0.000 0.000 0.217 165 A C 2.237 179.825 177.584 0.008 0.000 1.181 165 A CA 1.198 53.189 52.037 -0.077 0.000 0.623 165 A CB -0.702 18.197 19.000 -0.168 0.000 0.818 165 A HN 0.483 nan 8.150 nan 0.000 0.443 166 L N -0.980 120.245 121.223 0.004 0.000 2.131 166 L HA -0.123 4.217 4.340 0.000 0.000 0.206 166 L C 2.534 179.453 176.870 0.083 0.000 1.087 166 L CA 1.183 56.052 54.840 0.049 0.000 0.767 166 L CB -0.579 41.504 42.059 0.040 0.000 0.917 166 L HN 0.438 nan 8.230 nan 0.000 0.441 167 E N -0.486 119.754 120.200 0.068 0.000 2.085 167 E HA -0.283 4.067 4.350 0.000 0.000 0.194 167 E C 2.015 178.675 176.600 0.100 0.000 0.994 167 E CA 1.682 58.126 56.400 0.072 0.000 0.801 167 E CB -0.186 29.550 29.700 0.060 0.000 0.743 167 E HN 0.426 nan 8.360 nan 0.000 0.453 168 Y N 1.026 121.318 120.300 -0.014 0.000 2.184 168 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 168 Y C 2.276 178.175 175.900 -0.001 0.000 1.129 168 Y CA 1.316 59.405 58.100 -0.017 0.000 1.144 168 Y CB -0.435 37.998 38.460 -0.045 0.000 0.995 168 Y HN -0.018 nan 8.280 nan 0.000 0.513 169 A N -0.782 122.081 122.820 0.071 0.000 1.948 169 A HA -0.226 4.094 4.320 0.000 0.000 0.220 169 A C 2.070 179.729 177.584 0.125 0.000 1.177 169 A CA 2.617 54.657 52.037 0.005 0.000 0.636 169 A CB -1.274 17.674 19.000 -0.088 0.000 0.815 169 A HN 0.590 nan 8.150 nan 0.000 0.449 170 T N -5.044 109.583 114.554 0.121 0.000 3.010 170 T HA 0.246 4.596 4.350 0.000 0.000 0.257 170 T C 0.361 175.069 174.700 0.012 0.000 1.020 170 T CA 0.672 62.835 62.100 0.106 0.000 0.938 170 T CB 0.154 69.081 68.868 0.099 0.000 1.049 170 T HN 0.335 nan 8.240 nan 0.000 0.522 171 D N 2.373 122.755 120.400 -0.030 0.000 2.689 171 D HA -0.143 4.497 4.640 0.000 0.000 0.237 171 D C 0.090 176.385 176.300 -0.009 0.000 1.148 171 D CA 1.364 55.339 54.000 -0.041 0.000 0.656 171 D CB -1.324 39.437 40.800 -0.065 0.000 1.050 171 D HN 0.806 nan 8.370 nan 0.000 0.426 172 T N -2.425 112.135 114.554 0.009 0.000 2.888 172 T HA 0.741 5.091 4.350 0.000 0.000 0.288 172 T C -0.103 174.610 174.700 0.022 0.000 1.063 172 T CA -1.078 61.029 62.100 0.012 0.000 1.010 172 T CB 2.124 70.998 68.868 0.011 0.000 1.214 172 T HN 0.120 nan 8.240 nan 0.000 0.533 173 K N 0.190 120.602 120.400 0.020 0.000 2.345 173 K HA 0.727 5.047 4.320 0.000 0.000 0.255 173 K C 0.020 176.634 176.600 0.023 0.000 0.934 173 K CA -0.861 55.441 56.287 0.024 0.000 0.801 173 K CB 2.199 34.712 32.500 0.023 0.000 1.137 173 K HN 0.871 nan 8.250 nan 0.000 0.424 177 V N 0.609 120.577 119.914 0.090 0.000 3.661 177 V HA 0.575 4.695 4.120 0.000 0.000 0.271 177 V C 1.040 177.236 176.094 0.169 0.000 1.315 177 V CA 1.188 63.566 62.300 0.131 0.000 1.072 177 V CB 0.350 32.249 31.823 0.127 0.000 0.830 177 V HN 0.975 nan 8.190 nan 0.000 0.443 178 G N 0.649 109.496 108.800 0.078 0.000 2.616 178 G HA2 0.379 4.339 3.960 0.000 0.000 0.268 178 G HA3 0.379 4.339 3.960 0.000 0.000 0.268 178 G C -0.313 174.415 174.900 -0.287 0.000 1.213 178 G CA -0.783 44.263 45.100 -0.090 0.000 0.926 178 G HN 0.504 nan 8.290 nan 0.000 0.523 179 K N 0.866 120.764 120.400 -0.836 0.000 2.527 179 K HA 0.103 4.423 4.320 0.000 0.000 0.278 179 K C -1.817 174.644 176.600 -0.231 0.000 0.981 179 K CA -0.492 55.423 56.287 -0.620 0.000 1.009 179 K CB 0.772 32.826 32.500 -0.744 0.000 0.895 179 K HN 0.248 nan 8.250 nan 0.000 0.493 180 P HA 0.075 nan 4.420 nan 0.000 0.236 180 P C -0.962 176.483 177.300 0.242 0.000 1.749 180 P CA -0.069 63.108 63.100 0.128 0.000 0.994 180 P CB 0.371 32.159 31.700 0.148 0.000 1.599 181 E N 1.206 121.481 120.200 0.126 0.000 2.324 181 E HA 0.006 4.356 4.350 0.000 0.000 0.271 181 E C 1.293 178.082 176.600 0.314 0.000 1.028 181 E CA -0.102 56.409 56.400 0.185 0.000 0.890 181 E CB 1.228 31.007 29.700 0.132 0.000 1.004 181 E HN 0.186 nan 8.360 nan 0.000 0.431 182 K N 2.069 122.640 120.400 0.286 0.000 2.066 182 K HA -0.315 4.005 4.320 0.000 0.000 0.221 182 K C 1.733 178.505 176.600 0.287 0.000 1.056 182 K CA 2.723 59.182 56.287 0.286 0.000 0.950 182 K CB -0.232 32.363 32.500 0.158 0.000 0.726 182 K HN 0.654 nan 8.250 nan 0.000 0.456 183 T N -1.419 113.257 114.554 0.203 0.000 2.929 183 T HA -0.173 4.177 4.350 0.000 0.000 0.271 183 T C 1.693 176.491 174.700 0.164 0.000 1.085 183 T CA 1.215 63.408 62.100 0.155 0.000 1.125 183 T CB -0.491 68.456 68.868 0.131 0.000 0.874 183 T HN 0.361 nan 8.240 nan 0.000 0.494 184 F N 1.530 121.505 119.950 0.041 0.000 2.051 184 F HA 0.050 4.577 4.527 0.000 0.000 0.296 184 F C 1.781 177.505 175.800 -0.128 0.000 1.122 184 F CA 1.034 59.012 58.000 -0.037 0.000 1.201 184 F CB -0.490 38.362 39.000 -0.247 0.000 0.978 184 F HN 0.132 nan 8.300 nan 0.000 0.472 185 F N 0.380 120.417 119.950 0.145 0.000 2.102 185 F HA -0.205 4.322 4.527 0.000 0.000 0.298 185 F C 2.302 178.002 175.800 -0.167 0.000 1.105 185 F CA 1.416 59.401 58.000 -0.025 0.000 1.239 185 F CB -1.011 38.041 39.000 0.086 0.000 0.991 185 F HN -0.045 nan 8.300 nan 0.000 0.474 186 L N -0.087 121.194 121.223 0.095 0.000 2.042 186 L HA -0.243 4.097 4.340 0.000 0.000 0.210 186 L C 2.353 179.127 176.870 -0.160 0.000 1.076 186 L CA 1.595 56.424 54.840 -0.019 0.000 0.749 186 L CB -0.552 41.521 42.059 0.023 0.000 0.893 186 L HN 0.158 nan 8.230 nan 0.000 0.432 187 E N -0.644 119.418 120.200 -0.229 0.000 2.204 187 E HA -0.183 4.167 4.350 0.000 0.000 0.194 187 E C 2.228 178.282 176.600 -0.909 0.000 0.989 187 E CA 0.800 56.984 56.400 -0.360 0.000 0.824 187 E CB -0.057 29.587 29.700 -0.094 0.000 0.756 187 E HN 0.521 nan 8.360 nan 0.000 0.477 188 A N 1.077 123.186 122.820 -1.185 0.000 1.877 188 A HA -0.145 4.175 4.320 0.000 0.000 0.216 188 A C 2.050 179.246 177.584 -0.646 0.000 1.186 188 A CA 0.995 52.218 52.037 -1.357 0.000 0.620 188 A CB -0.601 17.851 19.000 -0.912 0.000 0.822 188 A HN 0.173 nan 8.150 nan 0.000 0.443 189 L N -0.791 120.202 121.223 -0.383 0.000 2.633 189 L HA -0.024 4.316 4.340 0.000 0.000 0.235 189 L C 2.358 179.116 176.870 -0.186 0.000 1.163 189 L CA 0.683 55.391 54.840 -0.220 0.000 0.859 189 L CB -0.527 41.452 42.059 -0.134 0.000 0.973 189 L HN 0.413 nan 8.230 nan 0.000 0.451 190 R N 0.908 121.274 120.500 -0.223 0.000 2.103 190 R HA -0.216 4.125 4.340 0.000 0.000 0.242 190 R C 1.506 177.745 176.300 -0.102 0.000 1.142 190 R CA 2.126 58.139 56.100 -0.144 0.000 0.960 190 R CB -0.046 30.172 30.300 -0.138 0.000 0.858 190 R HN 0.325 nan 8.270 nan 0.000 0.439 191 D N -0.429 119.905 120.400 -0.109 0.000 2.234 191 D HA -0.013 4.627 4.640 0.000 0.000 0.205 191 D C 1.499 177.762 176.300 -0.062 0.000 0.962 191 D CA 1.141 55.099 54.000 -0.070 0.000 0.855 191 D CB -0.072 40.691 40.800 -0.061 0.000 0.951 191 D HN 0.370 nan 8.370 nan 0.000 0.500 192 A N 0.630 123.404 122.820 -0.077 0.000 2.125 192 A HA -0.134 4.186 4.320 0.000 0.000 0.219 192 A C 0.309 177.863 177.584 -0.050 0.000 1.156 192 A CA 0.759 52.758 52.037 -0.063 0.000 0.671 192 A CB -0.203 18.752 19.000 -0.074 0.000 0.794 192 A HN 0.088 nan 8.150 nan 0.000 0.459 193 D N -1.362 119.008 120.400 -0.050 0.000 2.697 193 D HA -0.159 4.481 4.640 0.000 0.000 0.238 193 D C -0.044 176.233 176.300 -0.038 0.000 1.152 193 D CA 1.233 55.209 54.000 -0.039 0.000 0.666 193 D CB -1.782 39.000 40.800 -0.030 0.000 1.037 193 D HN 0.692 nan 8.370 nan 0.000 0.423 194 C N -0.850 118.423 119.300 -0.045 0.000 3.154 194 C HA 0.859 5.319 4.460 0.000 0.000 0.312 194 C C -0.718 174.246 174.990 -0.043 0.000 1.349 194 C CA 0.095 59.087 59.018 -0.044 0.000 1.518 194 C CB 1.922 29.632 27.740 -0.050 0.000 1.934 194 C HN 0.505 nan 8.230 nan 0.000 0.462 195 A N 3.579 126.375 122.820 -0.039 0.000 2.330 195 A HA 0.847 5.167 4.320 0.000 0.000 0.327 195 A C -2.387 175.171 177.584 -0.044 0.000 1.155 195 A CA -1.143 50.872 52.037 -0.037 0.000 0.803 195 A CB 0.171 19.153 19.000 -0.030 0.000 1.208 195 A HN 0.847 nan 8.150 nan 0.000 0.477 199 A N 0.769 123.543 122.820 -0.078 0.000 2.574 199 A HA 0.757 5.078 4.320 0.000 0.000 0.297 199 A C -1.374 176.149 177.584 -0.102 0.000 1.062 199 A CA -0.423 51.567 52.037 -0.078 0.000 0.686 199 A CB 2.184 21.144 19.000 -0.067 0.000 1.285 199 A HN -0.012 nan 8.150 nan 0.000 0.403 203 G N 2.929 111.800 108.800 0.118 0.000 2.684 203 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 203 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 203 G C -0.450 174.504 174.900 0.090 0.000 1.425 203 G CA -0.281 44.879 45.100 0.099 0.000 0.822 203 G HN 0.625 nan 8.290 nan 0.000 0.482 204 D N -1.049 119.396 120.400 0.076 0.000 2.354 204 D HA -0.001 4.639 4.640 0.000 0.000 0.209 204 D C -0.345 176.026 176.300 0.119 0.000 1.015 204 D CA 0.138 54.197 54.000 0.099 0.000 0.867 204 D CB 0.652 41.500 40.800 0.080 0.000 0.933 204 D HN 0.213 nan 8.370 nan 0.000 0.520 205 D N 1.191 121.640 120.400 0.082 0.000 2.396 205 D HA 0.064 4.704 4.640 0.000 0.000 0.225 205 D C 1.680 178.022 176.300 0.071 0.000 1.121 205 D CA -0.427 53.611 54.000 0.064 0.000 0.853 205 D CB 1.409 42.226 40.800 0.029 0.000 1.043 205 D HN 0.159 nan 8.370 nan 0.000 0.500 206 C N 4.087 123.431 119.300 0.073 0.000 2.403 206 C HA -0.138 4.322 4.460 0.000 0.000 0.277 206 C C 2.239 177.254 174.990 0.040 0.000 1.248 206 C CA 0.414 59.469 59.018 0.061 0.000 1.762 206 C CB -0.680 27.091 27.740 0.052 0.000 2.014 206 C HN 0.607 nan 8.230 nan 0.000 0.486 207 R N 1.434 121.953 120.500 0.032 0.000 2.052 207 R HA -0.007 4.333 4.340 0.000 0.000 0.224 207 R C 1.872 178.204 176.300 0.053 0.000 1.149 207 R CA 1.824 57.941 56.100 0.028 0.000 0.962 207 R CB -0.654 29.653 30.300 0.012 0.000 0.856 207 R HN 0.448 nan 8.270 nan 0.000 0.433 208 D N 0.410 120.841 120.400 0.053 0.000 2.219 208 D HA -0.089 4.551 4.640 0.000 0.000 0.205 208 D C 1.176 177.607 176.300 0.218 0.000 0.970 208 D CA 1.151 55.199 54.000 0.081 0.000 0.851 208 D CB -0.025 40.766 40.800 -0.016 0.000 0.943 208 D HN 0.171 nan 8.370 nan 0.000 0.488 209 D N -0.837 119.662 120.400 0.164 0.000 2.584 209 D HA 0.040 4.680 4.640 0.000 0.000 0.254 209 D C 2.244 178.606 176.300 0.104 0.000 1.085 209 D CA 0.338 54.467 54.000 0.215 0.000 0.971 209 D CB -0.217 40.667 40.800 0.141 0.000 1.103 209 D HN -0.016 nan 8.370 nan 0.000 0.453 210 V N 1.590 121.530 119.914 0.044 0.000 2.249 210 V HA -0.145 3.975 4.120 0.000 0.000 0.239 210 V C 2.171 178.219 176.094 -0.076 0.000 1.038 210 V CA 1.589 63.880 62.300 -0.014 0.000 1.005 210 V CB -0.438 31.399 31.823 0.023 0.000 0.646 210 V HN 0.091 nan 8.190 nan 0.000 0.455 211 D N 0.609 120.988 120.400 -0.035 0.000 2.127 211 D HA -0.173 4.467 4.640 0.000 0.000 0.190 211 D C 2.164 178.403 176.300 -0.101 0.000 1.000 211 D CA 2.000 55.972 54.000 -0.046 0.000 0.839 211 D CB -0.751 40.043 40.800 -0.010 0.000 0.955 211 D HN 0.352 nan 8.370 nan 0.000 0.446 212 G N 0.637 109.396 108.800 -0.069 0.000 2.732 212 G HA2 -0.346 3.614 3.960 0.000 0.000 0.222 212 G HA3 -0.346 3.614 3.960 0.000 0.000 0.222 212 G C 1.740 176.250 174.900 -0.650 0.000 1.203 212 G CA 2.528 47.565 45.100 -0.105 0.000 0.780 212 G HN 0.524 nan 8.290 nan 0.000 0.621 213 A N -0.510 121.685 122.820 -1.041 0.000 1.929 213 A HA 0.042 4.362 4.320 0.000 0.000 0.216 213 A C 2.358 179.646 177.584 -0.494 0.000 1.176 213 A CA 1.837 53.158 52.037 -1.193 0.000 0.628 213 A CB -0.305 18.219 19.000 -0.793 0.000 0.816 213 A HN 0.507 nan 8.150 nan 0.000 0.444 214 Q N -0.049 119.572 119.800 -0.299 0.000 2.172 214 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 214 Q C 1.527 177.452 176.000 -0.125 0.000 0.964 214 Q CA 1.339 57.045 55.803 -0.162 0.000 0.855 214 Q CB -0.257 28.425 28.738 -0.093 0.000 0.918 214 Q HN 0.906 nan 8.270 nan 0.000 0.444 215 N N 0.981 119.605 118.700 -0.127 0.000 2.609 215 N HA -0.125 4.615 4.740 0.000 0.000 0.190 215 N C 1.273 176.747 175.510 -0.060 0.000 1.157 215 N CA 0.675 53.683 53.050 -0.070 0.000 0.918 215 N CB -0.350 38.114 38.487 -0.039 0.000 0.978 215 N HN 0.457 nan 8.380 nan 0.000 0.448 216 I N -5.193 115.318 120.570 -0.098 0.000 4.018 216 I HA 0.527 4.698 4.170 0.000 0.000 0.337 216 I C 0.795 176.878 176.117 -0.057 0.000 1.327 216 I CA -0.059 61.207 61.300 -0.057 0.000 1.100 216 I CB 0.155 38.137 38.000 -0.030 0.000 1.025 216 I HN 0.161 nan 8.210 nan 0.000 0.396 220 G N 1.321 110.087 108.800 -0.057 0.000 2.566 220 G HA2 0.820 4.780 3.960 0.000 0.000 0.311 220 G HA3 0.820 4.780 3.960 0.000 0.000 0.311 220 G C -1.363 173.579 174.900 0.070 0.000 1.322 220 G CA -0.488 44.606 45.100 -0.009 0.000 0.969 220 G HN 0.386 nan 8.290 nan 0.000 0.490 221 I N 1.673 122.283 120.570 0.067 0.000 2.378 221 I HA 0.275 4.445 4.170 0.000 0.000 0.291 221 I C -0.474 175.678 176.117 0.058 0.000 0.992 221 I CA -0.772 60.572 61.300 0.073 0.000 1.154 221 I CB 1.980 40.019 38.000 0.065 0.000 1.315 221 I HN 0.251 nan 8.210 nan 0.000 0.448 222 L N 8.031 129.276 121.223 0.037 0.000 2.305 222 L HA 0.467 4.807 4.340 0.000 0.000 0.281 222 L C -0.463 176.394 176.870 -0.021 0.000 1.085 222 L CA 0.023 54.885 54.840 0.037 0.000 0.813 222 L CB 1.281 43.377 42.059 0.062 0.000 1.157 222 L HN 0.322 nan 8.230 nan 0.000 0.436 223 V N 5.716 125.624 119.914 -0.011 0.000 2.547 223 V HA 0.334 4.454 4.120 0.000 0.000 0.299 223 V C 0.732 176.710 176.094 -0.193 0.000 1.040 223 V CA -0.703 61.562 62.300 -0.059 0.000 0.913 223 V CB 1.770 33.631 31.823 0.064 0.000 0.992 223 V HN 0.734 nan 8.190 nan 0.000 0.449 224 K N 2.207 122.389 120.400 -0.362 0.000 2.504 224 K HA 0.114 4.434 4.320 0.000 0.000 0.199 224 K C 0.635 177.137 176.600 -0.162 0.000 1.028 224 K CA 0.022 55.908 56.287 -0.669 0.000 1.164 224 K CB -0.066 31.978 32.500 -0.760 0.000 0.877 224 K HN 0.882 nan 8.250 nan 0.000 0.508 225 T N -3.338 111.204 114.554 -0.019 0.000 2.893 225 T HA 0.614 4.964 4.350 0.000 0.000 0.279 225 T C 1.044 175.804 174.700 0.100 0.000 0.991 225 T CA -0.147 61.990 62.100 0.063 0.000 0.950 225 T CB 1.708 70.617 68.868 0.069 0.000 1.223 225 T HN 0.258 nan 8.240 nan 0.000 0.585 226 G N 0.903 109.752 108.800 0.081 0.000 2.583 226 G HA2 -0.324 3.636 3.960 0.000 0.000 0.292 226 G HA3 -0.324 3.636 3.960 0.000 0.000 0.292 226 G C 0.731 175.684 174.900 0.089 0.000 1.203 226 G CA 0.585 45.723 45.100 0.063 0.000 0.987 226 G HN 0.873 nan 8.290 nan 0.000 0.554 227 K N -0.253 120.194 120.400 0.079 0.000 2.365 227 K HA 0.038 4.359 4.320 0.000 0.000 0.199 227 K C 1.248 177.896 176.600 0.080 0.000 1.045 227 K CA 0.534 56.861 56.287 0.066 0.000 0.962 227 K CB -0.090 32.434 32.500 0.040 0.000 0.759 227 K HN 0.452 nan 8.250 nan 0.000 0.469 228 Y N 2.704 123.012 120.300 0.013 0.000 2.811 228 Y HA -0.159 4.391 4.550 0.000 0.000 0.334 228 Y C -0.373 175.534 175.900 0.012 0.000 1.247 228 Y CA 0.502 58.610 58.100 0.012 0.000 1.526 228 Y CB 0.395 38.863 38.460 0.014 0.000 1.284 228 Y HN -0.171 nan 8.280 nan 0.000 0.586 229 K N 4.806 124.634 120.400 -0.953 0.000 2.435 229 K HA 0.682 5.003 4.320 0.000 0.000 0.251 229 K C -0.795 175.245 176.600 -0.935 0.000 0.954 229 K CA -0.895 54.988 56.287 -0.672 0.000 0.820 229 K CB 1.846 34.177 32.500 -0.281 0.000 1.292 229 K HN 0.798 nan 8.250 nan 0.000 0.436 230 A N 1.023 123.638 122.820 -0.342 0.000 2.603 230 A HA 0.246 4.566 4.320 0.000 0.000 0.235 230 A C 1.129 178.630 177.584 -0.138 0.000 1.035 230 A CA 1.271 53.241 52.037 -0.111 0.000 0.755 230 A CB -0.712 18.285 19.000 -0.005 0.000 0.954 230 A HN 1.231 nan 8.150 nan 0.000 0.511 231 A N 2.048 124.854 122.820 -0.022 0.000 3.132 231 A HA -0.240 4.080 4.320 0.000 0.000 0.266 231 A C 1.121 178.675 177.584 -0.050 0.000 1.216 231 A CA 1.732 53.760 52.037 -0.014 0.000 0.985 231 A CB -2.359 16.628 19.000 -0.021 0.000 1.102 231 A HN 0.918 nan 8.150 nan 0.000 0.833 232 D N 0.445 120.751 120.400 -0.156 0.000 2.271 232 D HA -0.159 4.482 4.640 0.000 0.000 0.207 232 D C 2.055 178.360 176.300 0.008 0.000 0.983 232 D CA 1.487 55.404 54.000 -0.138 0.000 0.878 232 D CB -0.020 40.581 40.800 -0.331 0.000 0.920 232 D HN 0.917 nan 8.370 nan 0.000 0.479 233 E N 0.421 120.668 120.200 0.078 0.000 2.371 233 E HA -0.104 4.246 4.350 0.000 0.000 0.194 233 E C 1.266 177.887 176.600 0.034 0.000 1.012 233 E CA 0.497 56.945 56.400 0.080 0.000 0.860 233 E CB -0.306 29.454 29.700 0.099 0.000 0.811 233 E HN 0.398 nan 8.360 nan 0.000 0.502 234 E N 1.447 121.658 120.200 0.019 0.000 2.158 234 E HA -0.036 4.315 4.350 0.000 0.000 0.191 234 E C 1.870 178.471 176.600 0.001 0.000 0.982 234 E CA 0.411 56.815 56.400 0.006 0.000 0.823 234 E CB 0.009 29.710 29.700 0.001 0.000 0.766 234 E HN 0.266 nan 8.360 nan 0.000 0.468 235 K N 0.979 121.377 120.400 -0.003 0.000 2.152 235 K HA -0.103 4.217 4.320 0.000 0.000 0.206 235 K C 1.401 178.001 176.600 -0.001 0.000 1.048 235 K CA 0.802 57.086 56.287 -0.006 0.000 0.933 235 K CB -0.464 32.028 32.500 -0.013 0.000 0.721 235 K HN 0.243 nan 8.250 nan 0.000 0.447 236 I N -1.312 119.260 120.570 0.004 0.000 2.577 236 I HA 0.271 4.441 4.170 0.000 0.000 0.305 236 I C -0.883 175.236 176.117 0.003 0.000 0.986 236 I CA -0.745 60.557 61.300 0.005 0.000 1.189 236 I CB 1.467 39.471 38.000 0.008 0.000 1.355 236 I HN -0.133 nan 8.210 nan 0.000 0.476 237 N N 4.139 122.840 118.700 0.001 0.000 2.371 237 N HA 0.450 5.190 4.740 0.000 0.000 0.291 237 N C -2.676 172.833 175.510 -0.002 0.000 1.053 237 N CA -1.049 52.001 53.050 0.000 0.000 0.870 237 N CB 1.817 40.304 38.487 0.000 0.000 1.503 237 N HN 0.511 nan 8.380 nan 0.000 0.485 238 P HA 0.224 nan 4.420 nan 0.000 0.269 238 P C -2.235 175.068 177.300 0.004 0.000 1.209 238 P CA -0.616 62.486 63.100 0.002 0.000 0.776 238 P CB 0.005 31.708 31.700 0.005 0.000 0.876 239 P HA 0.174 nan 4.420 nan 0.000 0.275 239 P C -2.587 174.721 177.300 0.013 0.000 1.270 239 P CA -1.336 61.768 63.100 0.006 0.000 0.791 239 P CB -1.005 30.694 31.700 -0.002 0.000 1.089 240 P HA 0.052 nan 4.420 nan 0.000 0.276 240 P C 0.804 178.124 177.300 0.034 0.000 1.235 240 P CA -0.060 63.060 63.100 0.034 0.000 0.772 240 P CB -0.022 31.696 31.700 0.030 0.000 0.871 241 Y N 4.862 125.127 120.300 -0.059 0.000 2.073 241 Y HA -0.198 4.352 4.550 0.000 0.000 0.270 241 Y C 0.361 176.192 175.900 -0.115 0.000 1.226 241 Y CA 1.781 59.837 58.100 -0.074 0.000 1.117 241 Y CB -0.256 38.162 38.460 -0.070 0.000 0.939 241 Y HN 0.307 nan 8.280 nan 0.000 0.504 242 L N -0.262 120.883 121.223 -0.130 0.000 2.445 242 L HA 0.478 4.819 4.340 0.000 0.000 0.262 242 L C -1.195 175.601 176.870 -0.123 0.000 0.974 242 L CA -0.414 54.263 54.840 -0.271 0.000 0.822 242 L CB 2.333 44.118 42.059 -0.457 0.000 1.339 242 L HN -0.053 nan 8.230 nan 0.000 0.409 243 T N 3.321 117.795 114.554 -0.133 0.000 2.791 243 T HA 0.626 4.976 4.350 0.000 0.000 0.288 243 T C -0.623 173.994 174.700 -0.139 0.000 0.999 243 T CA -0.362 61.675 62.100 -0.104 0.000 0.952 243 T CB 0.384 69.215 68.868 -0.062 0.000 0.938 243 T HN 0.838 nan 8.240 nan 0.000 0.444 244 C N 1.975 121.187 119.300 -0.146 0.000 3.080 244 C HA 0.643 5.103 4.460 0.000 0.000 0.307 244 C C 1.520 176.383 174.990 -0.212 0.000 1.311 244 C CA -0.831 58.092 59.018 -0.159 0.000 1.533 244 C CB 1.587 29.280 27.740 -0.079 0.000 1.970 244 C HN 0.725 nan 8.230 nan 0.000 0.467 245 E N 0.894 120.895 120.200 -0.332 0.000 2.153 245 E HA -0.012 4.339 4.350 0.000 0.000 0.194 245 E C 0.987 177.496 176.600 -0.151 0.000 0.988 245 E CA 1.809 58.002 56.400 -0.345 0.000 0.811 245 E CB 0.170 29.564 29.700 -0.509 0.000 0.746 245 E HN 0.972 nan 8.360 nan 0.000 0.466 246 S N -2.414 113.300 115.700 0.022 0.000 2.683 246 S HA 0.161 4.631 4.470 0.000 0.000 0.269 246 S C 0.320 175.095 174.600 0.292 0.000 1.165 246 S CA -0.535 57.791 58.200 0.209 0.000 0.840 246 S CB -0.077 63.299 63.200 0.293 0.000 1.169 246 S HN 0.004 nan 8.310 nan 0.000 0.490 247 F N 2.316 122.355 119.950 0.148 0.000 2.146 247 F HA 0.267 4.794 4.527 0.000 0.000 0.298 247 F C -1.299 174.581 175.800 0.134 0.000 1.096 247 F CA 1.227 59.308 58.000 0.135 0.000 1.275 247 F CB -1.373 37.708 39.000 0.135 0.000 1.008 247 F HN 0.429 nan 8.300 nan 0.000 0.480 248 P HA -0.172 nan 4.420 nan 0.000 0.216 248 P C 0.905 178.059 177.300 -0.244 0.000 1.150 248 P CA 2.078 65.051 63.100 -0.213 0.000 0.843 248 P CB -0.189 31.437 31.700 -0.123 0.000 0.787 249 H N -0.835 118.203 119.070 -0.053 0.000 2.357 249 H HA 0.000 4.556 4.556 0.000 0.000 0.301 249 H C 2.027 177.347 175.328 -0.014 0.000 1.082 249 H CA 1.657 57.694 56.048 -0.018 0.000 1.342 249 H CB -0.824 28.939 29.762 0.000 0.000 1.389 249 H HN 0.040 nan 8.280 nan 0.000 0.511 250 A N 0.345 123.204 122.820 0.065 0.000 1.972 250 A HA -0.123 4.197 4.320 0.000 0.000 0.219 250 A C 2.526 180.097 177.584 -0.021 0.000 1.169 250 A CA 1.488 53.544 52.037 0.032 0.000 0.635 250 A CB -0.752 18.267 19.000 0.032 0.000 0.810 250 A HN 0.256 nan 8.150 nan 0.000 0.446 251 V N 0.526 120.311 119.914 -0.215 0.000 2.307 251 V HA -0.219 3.901 4.120 0.000 0.000 0.245 251 V C 2.174 178.234 176.094 -0.057 0.000 1.045 251 V CA 2.286 64.456 62.300 -0.216 0.000 1.024 251 V CB -0.704 30.882 31.823 -0.396 0.000 0.651 251 V HN 0.510 nan 8.190 nan 0.000 0.449 252 D N -1.129 119.248 120.400 -0.038 0.000 2.097 252 D HA -0.190 4.450 4.640 0.000 0.000 0.195 252 D C 2.081 178.433 176.300 0.087 0.000 0.989 252 D CA 1.444 55.448 54.000 0.006 0.000 0.827 252 D CB -0.504 40.291 40.800 -0.009 0.000 0.966 252 D HN 0.492 nan 8.370 nan 0.000 0.456 253 H N 0.869 119.993 119.070 0.091 0.000 2.319 253 H HA -0.118 4.438 4.556 0.000 0.000 0.297 253 H C 2.290 177.770 175.328 0.253 0.000 1.097 253 H CA 1.257 57.438 56.048 0.221 0.000 1.285 253 H CB -0.296 29.552 29.762 0.143 0.000 1.368 253 H HN 0.154 nan 8.280 nan 0.000 0.495 254 I N 0.414 121.150 120.570 0.276 0.000 2.315 254 I HA -0.260 3.910 4.170 0.000 0.000 0.248 254 I C 2.789 178.950 176.117 0.073 0.000 1.117 254 I CA 0.510 61.924 61.300 0.190 0.000 1.404 254 I CB -0.162 37.910 38.000 0.121 0.000 1.071 254 I HN 0.200 nan 8.210 nan 0.000 0.419 255 L N 0.120 121.362 121.223 0.032 0.000 2.046 255 L HA -0.256 4.084 4.340 0.000 0.000 0.208 255 L C 2.656 179.494 176.870 -0.054 0.000 1.077 255 L CA 1.576 56.409 54.840 -0.012 0.000 0.747 255 L CB -0.509 41.537 42.059 -0.022 0.000 0.896 255 L HN 0.392 nan 8.230 nan 0.000 0.432 256 Q N -0.802 118.939 119.800 -0.100 0.000 2.137 256 Q HA -0.174 4.166 4.340 0.000 0.000 0.198 256 Q C 1.763 177.541 176.000 -0.369 0.000 0.960 256 Q CA 1.478 57.118 55.803 -0.272 0.000 0.847 256 Q CB 0.199 28.689 28.738 -0.414 0.000 0.915 256 Q HN 0.593 nan 8.270 nan 0.000 0.448 257 H N -1.397 117.571 119.070 -0.169 0.000 2.681 257 H HA 0.218 4.774 4.556 0.000 0.000 0.268 257 H C 0.937 176.243 175.328 -0.037 0.000 0.967 257 H CA 0.504 56.471 56.048 -0.136 0.000 1.233 257 H CB 0.743 30.348 29.762 -0.262 0.000 1.445 257 H HN 0.114 nan 8.280 nan 0.000 0.494 258 L N -0.107 121.176 121.223 0.100 0.000 2.966 258 L HA 0.333 4.673 4.340 0.000 0.000 0.262 258 L C -0.190 176.696 176.870 0.026 0.000 1.165 258 L CA 0.079 54.962 54.840 0.071 0.000 0.978 258 L CB 0.796 42.899 42.059 0.073 0.000 1.337 258 L HN 0.027 nan 8.230 nan 0.000 0.563 259 L N 0.000 121.232 121.223 0.014 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.840 54.840 0.001 0.000 0.813 259 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502