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 1f6d_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVLTVFGTRP EAIKXAPLVH ALAKDPFFEA KVCVTAQHRE XLDQVLKLFS DATA SEQUENCE IVPDYDLNIX XXGQGLTEIT CRILEGLKPI LAEFKPDVVL VHGDTTTTLA DATA SEQUENCE TSLAAFYQRI PVGHVEAGLR TGDLYSPWPE EANRTLTGHL AXYHFSPTET DATA SEQUENCE SRQNLLRENV ADSRIFITGN TVIDALLWVR DQVXSSDKLR SELAANYPFI DATA SEQUENCE DPDKKXILVT GHRXXXFGRG FEEICHALAD IATTHQDIQI VYPVHLNPNV DATA SEQUENCE REPVNRILGH VKNVILIDPQ EYLPFVWLXN HAWLILTDSG GIQEEAPSLG DATA SEQUENCE KPVLVXRDTT ERPEAVTAGT VRLVGTDKQR IVEEVTRLLK DENEYQAXSR DATA SEQUENCE AHNPYGDGQA CSRILEALKN NR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.680 176.600 0.134 0.000 0.988 2 K CA 0.000 56.344 56.287 0.095 0.000 0.838 2 K CB 0.000 32.396 32.500 -0.174 0.000 1.064 3 V N 2.683 122.758 119.914 0.267 0.000 2.709 3 V HA 0.543 4.663 4.120 0.000 0.000 0.308 3 V C -1.383 174.903 176.094 0.320 0.000 1.062 3 V CA -0.895 61.531 62.300 0.209 0.000 0.901 3 V CB 2.016 33.889 31.823 0.085 0.000 1.003 3 V HN 0.641 nan 8.190 nan 0.000 0.425 4 L N 3.857 125.239 121.223 0.265 0.000 2.349 4 L HA 0.765 5.106 4.340 0.000 0.000 0.278 4 L C -0.089 176.859 176.870 0.130 0.000 0.996 4 L CA 0.461 55.446 54.840 0.241 0.000 0.825 4 L CB 2.133 44.379 42.059 0.312 0.000 1.243 4 L HN 0.722 nan 8.230 nan 0.000 0.412 5 T N 4.278 118.904 114.554 0.119 0.000 2.829 5 T HA 0.717 5.067 4.350 0.000 0.000 0.282 5 T C -0.756 174.045 174.700 0.169 0.000 0.990 5 T CA -0.393 61.796 62.100 0.149 0.000 1.028 5 T CB 1.468 70.442 68.868 0.177 0.000 0.951 5 T HN 0.376 nan 8.240 nan 0.000 0.460 6 V N 4.748 124.780 119.914 0.197 0.000 2.638 6 V HA 0.812 4.932 4.120 0.000 0.000 0.306 6 V C -0.944 175.299 176.094 0.247 0.000 1.052 6 V CA -1.018 61.341 62.300 0.099 0.000 0.885 6 V CB 1.013 32.850 31.823 0.023 0.000 0.999 6 V HN 0.914 nan 8.190 nan 0.000 0.424 7 F N 1.094 121.026 119.950 -0.031 0.000 2.713 7 F HA 0.936 5.463 4.527 0.000 0.000 0.311 7 F C 0.382 176.154 175.800 -0.046 0.000 1.141 7 F CA -0.251 57.722 58.000 -0.045 0.000 0.939 7 F CB 1.245 40.195 39.000 -0.084 0.000 1.325 7 F HN 0.550 nan 8.300 nan 0.000 0.453 8 G N -0.410 108.452 108.800 0.104 0.000 2.754 8 G HA2 0.284 4.244 3.960 0.000 0.000 0.205 8 G HA3 0.284 4.244 3.960 0.000 0.000 0.205 8 G C 0.284 175.214 174.900 0.051 0.000 1.213 8 G CA 0.467 45.573 45.100 0.010 0.000 0.616 8 G HN 0.971 nan 8.290 nan 0.000 0.900 9 T N -1.180 113.400 114.554 0.043 0.000 2.701 9 T HA 0.258 4.608 4.350 0.000 0.000 0.303 9 T C 1.413 176.116 174.700 0.006 0.000 1.030 9 T CA 0.261 62.362 62.100 0.002 0.000 1.010 9 T CB 1.897 70.742 68.868 -0.038 0.000 1.007 9 T HN 0.256 nan 8.240 nan 0.000 0.532 10 R N 0.807 121.287 120.500 -0.034 0.000 2.055 10 R HA 0.026 4.366 4.340 0.000 0.000 0.228 10 R C -0.546 175.680 176.300 -0.124 0.000 1.143 10 R CA 0.965 57.034 56.100 -0.052 0.000 0.945 10 R CB -1.364 28.909 30.300 -0.045 0.000 0.841 10 R HN 0.595 nan 8.270 nan 0.000 0.429 11 P HA -0.173 nan 4.420 nan 0.000 0.218 11 P C 0.652 177.795 177.300 -0.263 0.000 1.148 11 P CA 1.420 64.414 63.100 -0.176 0.000 0.822 11 P CB -0.053 31.578 31.700 -0.117 0.000 0.784 12 E N -0.164 119.895 120.200 -0.235 0.000 2.107 12 E HA -0.093 4.257 4.350 0.000 0.000 0.191 12 E C 2.146 178.450 176.600 -0.494 0.000 0.982 12 E CA 0.877 57.057 56.400 -0.366 0.000 0.809 12 E CB -0.336 29.286 29.700 -0.130 0.000 0.756 12 E HN 0.093 nan 8.360 nan 0.000 0.459 13 A N 0.843 123.464 122.820 -0.332 0.000 1.898 13 A HA -0.154 4.166 4.320 0.000 0.000 0.216 13 A C 2.084 179.294 177.584 -0.624 0.000 1.181 13 A CA 0.989 52.747 52.037 -0.465 0.000 0.620 13 A CB -0.512 18.444 19.000 -0.074 0.000 0.819 13 A HN 0.248 nan 8.150 nan 0.000 0.442 14 I N -0.288 119.965 120.570 -0.530 0.000 2.179 14 I HA -0.208 3.962 4.170 0.000 0.000 0.242 14 I C 1.315 177.043 176.117 -0.647 0.000 1.088 14 I CA 1.073 61.984 61.300 -0.649 0.000 1.357 14 I CB -0.256 37.334 38.000 -0.684 0.000 1.051 14 I HN 0.237 nan 8.210 nan 0.000 0.409 18 P HA -0.070 nan 4.420 nan 0.000 0.218 18 P C 1.520 178.711 177.300 -0.182 0.000 1.149 18 P CA 1.184 64.106 63.100 -0.297 0.000 0.817 18 P CB -0.011 31.565 31.700 -0.207 0.000 0.785 19 L N -0.107 120.980 121.223 -0.226 0.000 2.095 19 L HA -0.052 4.288 4.340 0.000 0.000 0.204 19 L C 2.528 179.305 176.870 -0.155 0.000 1.080 19 L CA 1.357 56.085 54.840 -0.186 0.000 0.759 19 L CB -1.294 40.644 42.059 -0.202 0.000 0.914 19 L HN -0.260 nan 8.230 nan 0.000 0.439 20 V N -0.121 119.698 119.914 -0.159 0.000 2.220 20 V HA -0.430 3.691 4.120 0.000 0.000 0.250 20 V C 2.523 178.592 176.094 -0.042 0.000 1.056 20 V CA 2.350 64.598 62.300 -0.087 0.000 1.016 20 V CB -0.960 30.822 31.823 -0.068 0.000 0.639 20 V HN 0.701 nan 8.190 nan 0.000 0.446 21 H N 0.426 119.422 119.070 -0.123 0.000 2.292 21 H HA -0.256 4.300 4.556 0.000 0.000 0.292 21 H C 2.099 177.396 175.328 -0.052 0.000 1.100 21 H CA 2.614 58.613 56.048 -0.081 0.000 1.238 21 H CB -0.415 29.276 29.762 -0.118 0.000 1.355 21 H HN 0.405 nan 8.280 nan 0.000 0.484 22 A N 0.093 122.893 122.820 -0.033 0.000 1.933 22 A HA -0.088 4.232 4.320 0.000 0.000 0.218 22 A C 2.606 180.147 177.584 -0.073 0.000 1.175 22 A CA 1.507 53.508 52.037 -0.060 0.000 0.628 22 A CB -0.737 18.242 19.000 -0.036 0.000 0.814 22 A HN 0.485 nan 8.150 nan 0.000 0.444 23 L N -0.975 120.179 121.223 -0.115 0.000 2.056 23 L HA -0.143 4.197 4.340 0.000 0.000 0.207 23 L C 3.100 179.979 176.870 0.015 0.000 1.078 23 L CA 0.919 55.683 54.840 -0.126 0.000 0.749 23 L CB -0.508 41.415 42.059 -0.227 0.000 0.901 23 L HN 0.429 nan 8.230 nan 0.000 0.433 24 A N 0.279 123.076 122.820 -0.038 0.000 1.858 24 A HA -0.273 4.047 4.320 0.000 0.000 0.216 24 A C 2.379 179.949 177.584 -0.023 0.000 1.190 24 A CA 2.114 54.136 52.037 -0.024 0.000 0.617 24 A CB -0.496 18.462 19.000 -0.070 0.000 0.827 24 A HN 0.331 nan 8.150 nan 0.000 0.443 25 K N -0.042 120.297 120.400 -0.102 0.000 2.009 25 K HA -0.182 4.138 4.320 0.000 0.000 0.210 25 K C 0.215 176.833 176.600 0.030 0.000 1.049 25 K CA 1.342 57.584 56.287 -0.076 0.000 0.929 25 K CB -0.309 32.103 32.500 -0.146 0.000 0.714 25 K HN 0.405 nan 8.250 nan 0.000 0.440 26 D N 1.043 121.503 120.400 0.101 0.000 2.434 26 D HA -0.027 4.613 4.640 0.000 0.000 0.252 26 D C -1.560 174.852 176.300 0.188 0.000 1.185 26 D CA -1.431 52.675 54.000 0.178 0.000 0.886 26 D CB 1.434 42.439 40.800 0.342 0.000 1.148 26 D HN 0.170 nan 8.370 nan 0.000 0.483 27 P HA -0.148 nan 4.420 nan 0.000 0.223 27 P C 1.549 178.867 177.300 0.031 0.000 1.151 27 P CA 0.370 63.509 63.100 0.064 0.000 0.787 27 P CB -0.049 31.671 31.700 0.032 0.000 0.788 28 F N 0.504 120.330 119.950 -0.207 0.000 2.408 28 F HA 0.050 4.577 4.527 0.000 0.000 0.300 28 F C 0.346 175.836 175.800 -0.516 0.000 1.090 28 F CA 0.556 58.295 58.000 -0.434 0.000 1.427 28 F CB -0.395 38.185 39.000 -0.699 0.000 1.070 28 F HN -0.308 nan 8.300 nan 0.000 0.549 29 F N 0.350 120.452 119.950 0.254 0.000 2.508 29 F HA 0.327 4.854 4.527 0.000 0.000 0.325 29 F C 0.312 176.170 175.800 0.096 0.000 1.090 29 F CA -1.261 56.849 58.000 0.182 0.000 0.945 29 F CB 1.083 40.184 39.000 0.167 0.000 1.156 29 F HN -0.247 nan 8.300 nan 0.000 0.463 30 E N 2.140 122.517 120.200 0.296 0.000 2.731 30 E HA 0.561 4.911 4.350 0.000 0.000 0.220 30 E C -1.013 175.755 176.600 0.281 0.000 1.087 30 E CA -0.442 56.093 56.400 0.225 0.000 1.020 30 E CB 0.413 30.229 29.700 0.192 0.000 1.339 30 E HN 0.724 nan 8.360 nan 0.000 0.444 31 A N 3.457 126.407 122.820 0.216 0.000 2.354 31 A HA 0.492 4.812 4.320 0.000 0.000 0.269 31 A C -0.300 177.333 177.584 0.081 0.000 1.109 31 A CA -0.228 51.906 52.037 0.161 0.000 0.800 31 A CB 0.651 19.697 19.000 0.076 0.000 1.045 31 A HN 0.491 nan 8.150 nan 0.000 0.489 32 K N 0.334 120.764 120.400 0.049 0.000 2.439 32 K HA 0.738 5.058 4.320 0.000 0.000 0.260 32 K C -1.596 175.007 176.600 0.006 0.000 1.032 32 K CA -0.801 55.447 56.287 -0.066 0.000 0.882 32 K CB 2.477 34.780 32.500 -0.328 0.000 1.420 32 K HN 0.385 nan 8.250 nan 0.000 0.455 33 V N 0.544 120.457 119.914 -0.002 0.000 2.789 33 V HA 0.391 4.511 4.120 0.000 0.000 0.311 33 V C -1.271 174.839 176.094 0.027 0.000 1.073 33 V CA -0.845 61.474 62.300 0.031 0.000 0.921 33 V CB 1.814 33.664 31.823 0.045 0.000 1.009 33 V HN 0.956 nan 8.190 nan 0.000 0.426 34 C N 5.276 124.552 119.300 -0.040 0.000 2.396 34 C HA 0.848 5.308 4.460 0.000 0.000 0.321 34 C C -0.695 174.121 174.990 -0.291 0.000 1.233 34 C CA -0.197 58.783 59.018 -0.063 0.000 1.440 34 C CB 0.669 28.383 27.740 -0.044 0.000 2.110 34 C HN 0.714 nan 8.230 nan 0.000 0.473 35 V N 5.927 125.662 119.914 -0.298 0.000 2.417 35 V HA 0.470 4.590 4.120 0.000 0.000 0.291 35 V C 0.955 176.915 176.094 -0.223 0.000 1.024 35 V CA -0.102 61.941 62.300 -0.428 0.000 0.861 35 V CB 1.954 33.524 31.823 -0.422 0.000 0.985 35 V HN 0.926 nan 8.190 nan 0.000 0.436 36 T N 1.430 115.868 114.554 -0.193 0.000 3.218 36 T HA 0.466 4.816 4.350 0.000 0.000 0.241 36 T C 0.449 175.105 174.700 -0.073 0.000 0.929 36 T CA 0.048 62.087 62.100 -0.102 0.000 0.979 36 T CB 0.142 68.965 68.868 -0.076 0.000 1.129 36 T HN 0.817 nan 8.240 nan 0.000 0.559 37 A N 1.510 124.281 122.820 -0.080 0.000 2.505 37 A HA 0.212 4.532 4.320 0.000 0.000 0.271 37 A C 1.308 178.891 177.584 -0.003 0.000 1.112 37 A CA -0.307 51.707 52.037 -0.037 0.000 0.781 37 A CB 0.052 19.028 19.000 -0.039 0.000 1.059 37 A HN 0.753 nan 8.150 nan 0.000 0.508 38 Q N 1.960 121.781 119.800 0.035 0.000 1.879 38 Q HA -0.057 4.283 4.340 0.000 0.000 0.214 38 Q C 0.192 176.256 176.000 0.106 0.000 0.973 38 Q CA 0.803 56.655 55.803 0.082 0.000 0.856 38 Q CB -0.098 28.731 28.738 0.151 0.000 0.907 38 Q HN 0.901 nan 8.270 nan 0.000 0.436 39 H N 1.227 120.280 119.070 -0.027 0.000 2.966 39 H HA 0.112 4.668 4.556 0.000 0.000 0.217 39 H C -0.361 174.954 175.328 -0.022 0.000 1.906 39 H CA -0.351 55.682 56.048 -0.024 0.000 1.351 39 H CB -0.266 29.477 29.762 -0.032 0.000 1.722 39 H HN 0.156 nan 8.280 nan 0.000 0.562 40 R N 2.610 123.143 120.500 0.055 0.000 3.072 40 R HA -0.064 4.276 4.340 0.000 0.000 0.220 40 R C 0.021 176.337 176.300 0.027 0.000 1.627 40 R CA 0.309 56.425 56.100 0.028 0.000 1.079 40 R CB -0.189 30.111 30.300 -0.000 0.000 1.217 40 R HN 0.479 nan 8.270 nan 0.000 0.615 44 D N 0.576 121.013 120.400 0.061 0.000 2.178 44 D HA -0.173 4.467 4.640 0.000 0.000 0.201 44 D C 1.623 177.975 176.300 0.086 0.000 0.980 44 D CA 1.678 55.717 54.000 0.064 0.000 0.842 44 D CB 0.054 40.882 40.800 0.046 0.000 0.948 44 D HN 0.610 nan 8.370 nan 0.000 0.472 45 Q N 0.449 120.303 119.800 0.091 0.000 2.061 45 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 45 Q C 2.465 178.559 176.000 0.156 0.000 0.984 45 Q CA 1.132 57.002 55.803 0.111 0.000 0.846 45 Q CB -0.208 28.596 28.738 0.111 0.000 0.902 45 Q HN 0.181 nan 8.270 nan 0.000 0.421 46 V N 1.419 121.433 119.914 0.167 0.000 2.343 46 V HA -0.258 3.862 4.120 0.000 0.000 0.247 46 V C 2.249 178.501 176.094 0.262 0.000 1.051 46 V CA 1.574 64.013 62.300 0.231 0.000 1.036 46 V CB -0.668 31.229 31.823 0.123 0.000 0.654 46 V HN 0.319 nan 8.190 nan 0.000 0.451 47 L N -0.251 121.078 121.223 0.176 0.000 2.012 47 L HA -0.232 4.109 4.340 0.000 0.000 0.210 47 L C 2.596 179.565 176.870 0.165 0.000 1.073 47 L CA 2.062 56.998 54.840 0.161 0.000 0.748 47 L CB -0.683 41.446 42.059 0.117 0.000 0.891 47 L HN 0.296 nan 8.230 nan 0.000 0.431 48 K N 0.218 120.703 120.400 0.141 0.000 1.991 48 K HA -0.253 4.067 4.320 0.000 0.000 0.212 48 K C 2.157 178.842 176.600 0.141 0.000 1.049 48 K CA 1.560 57.919 56.287 0.120 0.000 0.932 48 K CB -0.278 32.280 32.500 0.097 0.000 0.717 48 K HN 0.012 nan 8.250 nan 0.000 0.441 49 L N 0.865 122.186 121.223 0.163 0.000 2.011 49 L HA -0.228 4.112 4.340 0.000 0.000 0.225 49 L C 1.794 178.694 176.870 0.050 0.000 1.084 49 L CA 1.971 56.888 54.840 0.129 0.000 0.791 49 L CB -0.862 41.291 42.059 0.157 0.000 0.898 49 L HN 0.239 nan 8.230 nan 0.000 0.440 50 F N -0.106 119.839 119.950 -0.008 0.000 2.797 50 F HA 0.223 4.750 4.527 0.000 0.000 0.302 50 F C 1.340 177.068 175.800 -0.121 0.000 1.130 50 F CA 0.425 58.258 58.000 -0.279 0.000 1.387 50 F CB -0.629 38.119 39.000 -0.420 0.000 1.107 50 F HN 0.030 nan 8.300 nan 0.000 0.577 51 S N 1.343 117.129 115.700 0.144 0.000 3.578 51 S HA -0.181 4.289 4.470 0.000 0.000 0.449 51 S C -0.301 174.372 174.600 0.122 0.000 0.853 51 S CA 0.061 58.337 58.200 0.126 0.000 1.348 51 S CB -1.730 61.549 63.200 0.130 0.000 0.907 51 S HN 0.314 nan 8.310 nan 0.000 0.627 52 I N 1.726 122.364 120.570 0.112 0.000 2.447 52 I HA 0.393 4.563 4.170 0.000 0.000 0.287 52 I C -0.147 176.010 176.117 0.067 0.000 1.023 52 I CA -0.724 60.633 61.300 0.094 0.000 1.083 52 I CB 1.978 40.044 38.000 0.111 0.000 1.245 52 I HN 0.139 nan 8.210 nan 0.000 0.434 53 V N 8.346 128.283 119.914 0.038 0.000 2.275 53 V HA 0.283 4.403 4.120 0.000 0.000 0.272 53 V C -1.832 174.246 176.094 -0.026 0.000 1.028 53 V CA -1.470 60.833 62.300 0.005 0.000 0.810 53 V CB 1.049 32.868 31.823 -0.007 0.000 1.043 53 V HN 0.599 nan 8.190 nan 0.000 0.453 54 P HA 0.119 nan 4.420 nan 0.000 0.265 54 P C -0.108 177.114 177.300 -0.131 0.000 1.193 54 P CA 0.075 63.131 63.100 -0.074 0.000 0.765 54 P CB 1.458 33.102 31.700 -0.093 0.000 0.823 55 D N 1.097 121.384 120.400 -0.188 0.000 2.123 55 D HA -0.044 4.596 4.640 0.000 0.000 0.200 55 D C 0.047 175.987 176.300 -0.601 0.000 0.976 55 D CA 1.752 55.492 54.000 -0.433 0.000 0.831 55 D CB -0.272 40.186 40.800 -0.570 0.000 0.974 55 D HN 0.466 nan 8.370 nan 0.000 0.469 56 Y N -0.648 119.576 120.300 -0.126 0.000 2.536 56 Y HA 0.488 5.038 4.550 0.000 0.000 0.347 56 Y C -0.637 175.195 175.900 -0.113 0.000 1.000 56 Y CA -1.290 56.746 58.100 -0.106 0.000 1.051 56 Y CB 1.741 40.141 38.460 -0.100 0.000 1.259 56 Y HN -0.325 nan 8.280 nan 0.000 0.468 57 D N 2.099 122.540 120.400 0.068 0.000 2.602 57 D HA 0.303 4.943 4.640 0.000 0.000 0.245 57 D C -1.655 174.642 176.300 -0.005 0.000 1.325 57 D CA -0.270 53.726 54.000 -0.007 0.000 0.952 57 D CB 1.418 42.199 40.800 -0.032 0.000 1.317 57 D HN 0.583 nan 8.370 nan 0.000 0.577 58 L N 4.007 125.214 121.223 -0.027 0.000 2.282 58 L HA 0.256 4.596 4.340 0.000 0.000 0.287 58 L C 0.886 177.738 176.870 -0.030 0.000 1.075 58 L CA -0.606 54.218 54.840 -0.025 0.000 0.839 58 L CB 0.660 42.697 42.059 -0.036 0.000 1.219 58 L HN 0.264 nan 8.230 nan 0.000 0.434 59 N N 5.249 123.936 118.700 -0.022 0.000 2.497 59 N HA 0.414 5.154 4.740 0.000 0.000 0.271 59 N C -0.787 174.709 175.510 -0.022 0.000 1.142 59 N CA 0.232 53.267 53.050 -0.024 0.000 0.965 59 N CB 0.971 39.444 38.487 -0.023 0.000 1.077 59 N HN 0.473 nan 8.380 nan 0.000 0.462 65 Q N 0.019 119.843 119.800 0.040 0.000 2.375 65 Q HA 0.591 4.932 4.340 0.000 0.000 0.271 65 Q C -0.133 175.894 176.000 0.045 0.000 1.074 65 Q CA -0.423 55.402 55.803 0.038 0.000 0.808 65 Q CB 2.635 31.390 28.738 0.028 0.000 1.327 65 Q HN 0.341 nan 8.270 nan 0.000 0.441 66 G N 0.505 109.331 108.800 0.043 0.000 2.828 66 G HA2 0.354 4.314 3.960 0.000 0.000 0.244 66 G HA3 0.354 4.314 3.960 0.000 0.000 0.244 66 G C 0.629 175.545 174.900 0.027 0.000 1.365 66 G CA -0.630 44.497 45.100 0.046 0.000 1.041 66 G HN 0.617 nan 8.290 nan 0.000 0.560 67 L N -0.414 120.820 121.223 0.019 0.000 2.081 67 L HA -0.142 4.198 4.340 0.000 0.000 0.212 67 L C 3.140 180.008 176.870 -0.002 0.000 1.080 67 L CA 1.700 56.529 54.840 -0.018 0.000 0.754 67 L CB -0.827 41.202 42.059 -0.050 0.000 0.893 67 L HN 0.504 nan 8.230 nan 0.000 0.433 68 T N -0.647 113.921 114.554 0.024 0.000 2.643 68 T HA -0.182 4.168 4.350 0.000 0.000 0.264 68 T C 1.773 176.484 174.700 0.020 0.000 1.045 68 T CA 1.621 63.737 62.100 0.027 0.000 1.155 68 T CB -0.176 68.716 68.868 0.040 0.000 0.863 68 T HN 0.284 nan 8.240 nan 0.000 0.420 69 E N 0.918 121.130 120.200 0.021 0.000 2.085 69 E HA -0.043 4.307 4.350 0.000 0.000 0.194 69 E C 2.109 178.715 176.600 0.010 0.000 0.994 69 E CA 0.812 57.223 56.400 0.017 0.000 0.801 69 E CB -0.512 29.200 29.700 0.020 0.000 0.743 69 E HN 0.525 nan 8.360 nan 0.000 0.453 70 I N 0.452 121.025 120.570 0.005 0.000 2.202 70 I HA -0.261 3.909 4.170 0.000 0.000 0.242 70 I C 2.051 178.161 176.117 -0.011 0.000 1.091 70 I CA 1.391 62.689 61.300 -0.004 0.000 1.368 70 I CB -0.619 37.375 38.000 -0.010 0.000 1.058 70 I HN 0.109 nan 8.210 nan 0.000 0.410 71 T N 0.300 114.847 114.554 -0.013 0.000 2.684 71 T HA -0.210 4.140 4.350 0.000 0.000 0.267 71 T C 2.072 176.771 174.700 -0.001 0.000 1.036 71 T CA 1.654 63.744 62.100 -0.016 0.000 1.148 71 T CB -0.476 68.382 68.868 -0.015 0.000 0.863 71 T HN 0.406 nan 8.240 nan 0.000 0.436 72 C N 1.006 120.313 119.300 0.011 0.000 2.432 72 C HA 0.009 4.469 4.460 0.000 0.000 0.277 72 C C 2.913 177.912 174.990 0.015 0.000 1.249 72 C CA 0.425 59.456 59.018 0.021 0.000 1.725 72 C CB -0.964 26.790 27.740 0.024 0.000 2.028 72 C HN 0.533 nan 8.230 nan 0.000 0.477 73 R N 0.482 120.987 120.500 0.007 0.000 2.105 73 R HA -0.101 4.239 4.340 0.000 0.000 0.239 73 R C 1.943 178.240 176.300 -0.005 0.000 1.135 73 R CA 1.455 57.556 56.100 0.001 0.000 0.967 73 R CB -0.318 29.981 30.300 -0.002 0.000 0.861 73 R HN 0.580 nan 8.270 nan 0.000 0.442 74 I N 0.469 121.033 120.570 -0.011 0.000 2.202 74 I HA -0.275 3.895 4.170 0.000 0.000 0.242 74 I C 2.198 178.308 176.117 -0.012 0.000 1.091 74 I CA 1.119 62.407 61.300 -0.021 0.000 1.368 74 I CB -0.315 37.667 38.000 -0.031 0.000 1.058 74 I HN 0.154 nan 8.210 nan 0.000 0.410 75 L N 0.550 121.774 121.223 0.002 0.000 1.971 75 L HA -0.270 4.070 4.340 0.000 0.000 0.215 75 L C 2.599 179.490 176.870 0.036 0.000 1.072 75 L CA 1.731 56.589 54.840 0.030 0.000 0.758 75 L CB -0.583 41.515 42.059 0.066 0.000 0.889 75 L HN 0.213 nan 8.230 nan 0.000 0.433 76 E N -0.141 120.076 120.200 0.029 0.000 2.038 76 E HA -0.194 4.156 4.350 0.000 0.000 0.195 76 E C 2.099 178.703 176.600 0.005 0.000 1.000 76 E CA 1.426 57.839 56.400 0.021 0.000 0.803 76 E CB -0.394 29.316 29.700 0.017 0.000 0.750 76 E HN 0.496 nan 8.360 nan 0.000 0.448 77 G N 0.084 108.881 108.800 -0.005 0.000 2.432 77 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 77 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 77 G C 1.447 176.323 174.900 -0.041 0.000 1.135 77 G CA 0.574 45.662 45.100 -0.019 0.000 0.767 77 G HN 0.143 nan 8.290 nan 0.000 0.550 78 L N -0.360 120.839 121.223 -0.040 0.000 2.131 78 L HA 0.086 4.426 4.340 0.000 0.000 0.206 78 L C 2.696 179.535 176.870 -0.051 0.000 1.087 78 L CA 0.830 55.632 54.840 -0.064 0.000 0.767 78 L CB -0.324 41.705 42.059 -0.049 0.000 0.917 78 L HN 0.178 nan 8.230 nan 0.000 0.441 79 K N 0.679 121.071 120.400 -0.013 0.000 2.030 79 K HA -0.231 4.089 4.320 0.000 0.000 0.222 79 K C -0.467 176.123 176.600 -0.016 0.000 1.056 79 K CA 2.458 58.746 56.287 0.002 0.000 0.957 79 K CB -0.998 31.513 32.500 0.019 0.000 0.727 79 K HN 0.187 nan 8.250 nan 0.000 0.452 80 P HA -0.169 nan 4.420 nan 0.000 0.217 80 P C 1.560 178.835 177.300 -0.042 0.000 1.150 80 P CA 1.565 64.654 63.100 -0.018 0.000 0.832 80 P CB -0.146 31.550 31.700 -0.007 0.000 0.787 81 I N -0.572 119.929 120.570 -0.115 0.000 2.179 81 I HA -0.220 3.950 4.170 0.000 0.000 0.242 81 I C 2.592 178.632 176.117 -0.130 0.000 1.088 81 I CA 1.356 62.498 61.300 -0.263 0.000 1.357 81 I CB -0.636 37.040 38.000 -0.539 0.000 1.051 81 I HN -0.145 nan 8.210 nan 0.000 0.409 82 L N 0.264 121.444 121.223 -0.071 0.000 2.291 82 L HA -0.102 4.238 4.340 0.000 0.000 0.214 82 L C 2.729 179.600 176.870 0.002 0.000 1.120 82 L CA 0.783 55.618 54.840 -0.008 0.000 0.799 82 L CB -0.584 41.468 42.059 -0.011 0.000 0.925 82 L HN 0.219 nan 8.230 nan 0.000 0.446 83 A N 0.099 122.919 122.820 -0.000 0.000 1.872 83 A HA -0.212 4.108 4.320 0.000 0.000 0.214 83 A C 2.315 179.914 177.584 0.025 0.000 1.187 83 A CA 1.618 53.658 52.037 0.005 0.000 0.614 83 A CB -0.360 18.643 19.000 0.004 0.000 0.826 83 A HN 0.465 nan 8.150 nan 0.000 0.442 84 E N -1.585 118.647 120.200 0.054 0.000 2.046 84 E HA -0.161 4.189 4.350 0.000 0.000 0.190 84 E C 1.801 178.503 176.600 0.170 0.000 0.982 84 E CA 1.222 57.682 56.400 0.099 0.000 0.800 84 E CB -0.309 29.463 29.700 0.119 0.000 0.756 84 E HN 0.472 nan 8.360 nan 0.000 0.449 85 F N 1.750 121.710 119.950 0.016 0.000 2.367 85 F HA 0.126 4.653 4.527 0.000 0.000 0.298 85 F C 0.375 176.190 175.800 0.025 0.000 1.094 85 F CA 0.760 58.786 58.000 0.045 0.000 1.409 85 F CB 0.159 39.195 39.000 0.059 0.000 1.064 85 F HN -0.139 nan 8.300 nan 0.000 0.528 86 K N 1.420 121.737 120.400 -0.138 0.000 3.490 86 K HA -0.171 4.149 4.320 0.000 0.000 0.273 86 K C -2.432 173.892 176.600 -0.458 0.000 0.916 86 K CA 0.579 56.728 56.287 -0.230 0.000 0.718 86 K CB -2.058 30.350 32.500 -0.154 0.000 1.477 86 K HN 0.307 nan 8.250 nan 0.000 0.452 87 P HA 0.055 nan 4.420 nan 0.000 0.272 87 P C 0.434 177.615 177.300 -0.198 0.000 1.223 87 P CA -0.130 62.671 63.100 -0.498 0.000 0.784 87 P CB 0.675 32.264 31.700 -0.186 0.000 0.923 88 D N -0.291 120.034 120.400 -0.124 0.000 2.234 88 D HA 0.019 4.659 4.640 0.000 0.000 0.205 88 D C 0.402 176.717 176.300 0.026 0.000 0.962 88 D CA 1.197 55.181 54.000 -0.025 0.000 0.855 88 D CB 0.476 41.289 40.800 0.022 0.000 0.951 88 D HN 0.098 nan 8.370 nan 0.000 0.500 89 V N 0.500 120.425 119.914 0.019 0.000 2.969 89 V HA 0.280 4.400 4.120 0.000 0.000 0.304 89 V C -1.472 174.632 176.094 0.017 0.000 1.192 89 V CA -0.694 61.616 62.300 0.017 0.000 0.962 89 V CB 2.454 34.240 31.823 -0.060 0.000 1.045 89 V HN -0.270 nan 8.190 nan 0.000 0.428 90 V N 7.123 127.050 119.914 0.022 0.000 2.483 90 V HA 0.570 4.690 4.120 0.000 0.000 0.295 90 V C -0.261 175.847 176.094 0.022 0.000 1.035 90 V CA -0.559 61.762 62.300 0.036 0.000 0.896 90 V CB 1.677 33.522 31.823 0.036 0.000 0.986 90 V HN 0.726 nan 8.190 nan 0.000 0.447 91 L N 5.860 127.108 121.223 0.042 0.000 2.313 91 L HA 0.744 5.084 4.340 0.000 0.000 0.283 91 L C -0.329 176.594 176.870 0.089 0.000 1.013 91 L CA -0.703 54.172 54.840 0.059 0.000 0.816 91 L CB 1.783 43.873 42.059 0.053 0.000 1.236 91 L HN 0.596 nan 8.230 nan 0.000 0.419 92 V N -0.929 119.039 119.914 0.091 0.000 3.046 92 V HA 0.624 4.744 4.120 0.000 0.000 0.316 92 V C -0.934 175.278 176.094 0.196 0.000 1.104 92 V CA -0.642 61.721 62.300 0.105 0.000 1.006 92 V CB 2.086 33.909 31.823 -0.001 0.000 1.058 92 V HN 0.794 nan 8.190 nan 0.000 0.440 93 H N 0.564 119.691 119.070 0.095 0.000 2.679 93 H HA 0.612 5.168 4.556 0.000 0.000 0.360 93 H C 0.489 175.892 175.328 0.125 0.000 1.105 93 H CA 0.547 56.665 56.048 0.116 0.000 1.196 93 H CB 1.602 31.371 29.762 0.011 0.000 1.636 93 H HN 1.501 nan 8.280 nan 0.000 0.531 94 G N 4.652 113.162 108.800 -0.483 0.000 2.622 94 G HA2 -0.369 3.591 3.960 0.000 0.000 0.307 94 G HA3 -0.369 3.591 3.960 0.000 0.000 0.307 94 G C -0.075 174.861 174.900 0.061 0.000 1.226 94 G CA 1.043 45.965 45.100 -0.297 0.000 0.997 94 G HN 0.826 nan 8.290 nan 0.000 0.551 95 D N -0.118 120.298 120.400 0.027 0.000 2.895 95 D HA 0.443 5.083 4.640 0.000 0.000 0.350 95 D C 0.709 176.994 176.300 -0.026 0.000 1.389 95 D CA 0.677 54.676 54.000 -0.001 0.000 0.812 95 D CB -0.118 40.673 40.800 -0.016 0.000 1.164 95 D HN 0.803 nan 8.370 nan 0.000 0.455 96 T N -4.407 110.142 114.554 -0.008 0.000 2.912 96 T HA 0.338 4.688 4.350 0.000 0.000 0.280 96 T C 1.317 175.976 174.700 -0.068 0.000 0.989 96 T CA -0.509 61.567 62.100 -0.039 0.000 0.995 96 T CB 1.556 70.419 68.868 -0.008 0.000 1.077 96 T HN -0.104 nan 8.240 nan 0.000 0.531 97 T N 1.056 115.556 114.554 -0.089 0.000 2.833 97 T HA -0.092 4.258 4.350 0.000 0.000 0.269 97 T C 2.091 176.748 174.700 -0.071 0.000 1.054 97 T CA 1.813 63.855 62.100 -0.097 0.000 1.135 97 T CB -0.725 68.081 68.868 -0.104 0.000 0.869 97 T HN 0.782 nan 8.240 nan 0.000 0.466 98 T N 1.845 116.370 114.554 -0.049 0.000 2.788 98 T HA -0.114 4.236 4.350 0.000 0.000 0.268 98 T C 2.253 176.932 174.700 -0.034 0.000 1.044 98 T CA 1.657 63.736 62.100 -0.034 0.000 1.139 98 T CB -0.547 68.315 68.868 -0.011 0.000 0.867 98 T HN 0.463 nan 8.240 nan 0.000 0.454 99 T N 2.382 116.917 114.554 -0.031 0.000 2.737 99 T HA -0.027 4.323 4.350 0.000 0.000 0.265 99 T C 1.868 176.506 174.700 -0.104 0.000 1.038 99 T CA 0.808 62.878 62.100 -0.049 0.000 1.144 99 T CB -0.493 68.349 68.868 -0.044 0.000 0.866 99 T HN 0.119 nan 8.240 nan 0.000 0.434 100 L N 1.733 122.889 121.223 -0.111 0.000 1.994 100 L HA 0.076 4.416 4.340 0.000 0.000 0.208 100 L C 2.668 179.463 176.870 -0.124 0.000 1.071 100 L CA 2.022 56.784 54.840 -0.130 0.000 0.745 100 L CB -1.313 40.672 42.059 -0.122 0.000 0.892 100 L HN 0.239 nan 8.230 nan 0.000 0.431 101 A N -1.577 121.184 122.820 -0.098 0.000 1.883 101 A HA -0.234 4.086 4.320 0.000 0.000 0.217 101 A C 2.273 179.801 177.584 -0.092 0.000 1.186 101 A CA 2.519 54.503 52.037 -0.089 0.000 0.624 101 A CB -1.327 17.636 19.000 -0.062 0.000 0.822 101 A HN 0.530 nan 8.150 nan 0.000 0.444 102 T N -0.049 114.460 114.554 -0.075 0.000 2.788 102 T HA -0.091 4.259 4.350 0.000 0.000 0.268 102 T C 2.227 176.884 174.700 -0.072 0.000 1.044 102 T CA 1.608 63.672 62.100 -0.061 0.000 1.139 102 T CB -0.278 68.566 68.868 -0.040 0.000 0.867 102 T HN 0.474 nan 8.240 nan 0.000 0.454 103 S N 1.144 116.785 115.700 -0.098 0.000 2.383 103 S HA -0.001 4.469 4.470 0.000 0.000 0.227 103 S C 1.880 176.416 174.600 -0.107 0.000 1.026 103 S CA 0.524 58.662 58.200 -0.104 0.000 0.981 103 S CB -0.388 62.717 63.200 -0.158 0.000 0.818 103 S HN 0.204 nan 8.310 nan 0.000 0.472 104 L N 1.930 123.043 121.223 -0.182 0.000 2.056 104 L HA 0.055 4.395 4.340 0.000 0.000 0.207 104 L C 2.396 179.041 176.870 -0.376 0.000 1.078 104 L CA 1.685 56.326 54.840 -0.332 0.000 0.749 104 L CB -1.232 40.583 42.059 -0.407 0.000 0.901 104 L HN 0.247 nan 8.230 nan 0.000 0.433 105 A N -0.475 122.226 122.820 -0.199 0.000 1.873 105 A HA -0.216 4.104 4.320 0.000 0.000 0.218 105 A C 2.462 180.051 177.584 0.008 0.000 1.193 105 A CA 2.262 54.262 52.037 -0.062 0.000 0.629 105 A CB -1.284 17.701 19.000 -0.026 0.000 0.826 105 A HN 0.533 nan 8.150 nan 0.000 0.447 106 A N -1.448 121.373 122.820 0.002 0.000 1.908 106 A HA -0.073 4.247 4.320 0.000 0.000 0.218 106 A C 2.077 179.703 177.584 0.070 0.000 1.181 106 A CA 1.723 53.780 52.037 0.033 0.000 0.627 106 A CB -0.735 18.283 19.000 0.030 0.000 0.818 106 A HN 0.762 nan 8.150 nan 0.000 0.445 107 F N -0.661 119.252 119.950 -0.062 0.000 2.134 107 F HA -0.174 4.353 4.527 0.000 0.000 0.299 107 F C 1.988 177.860 175.800 0.119 0.000 1.097 107 F CA 1.428 59.420 58.000 -0.014 0.000 1.264 107 F CB -0.356 38.594 39.000 -0.083 0.000 1.001 107 F HN 0.306 nan 8.300 nan 0.000 0.479 108 Y N 0.622 120.913 120.300 -0.014 0.000 2.465 108 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 108 Y C 1.914 177.723 175.900 -0.152 0.000 1.150 108 Y CA 1.014 59.055 58.100 -0.098 0.000 1.293 108 Y CB -1.022 37.449 38.460 0.018 0.000 0.977 108 Y HN 0.365 nan 8.280 nan 0.000 0.556 109 Q N -0.519 119.295 119.800 0.023 0.000 2.159 109 Q HA 0.172 4.512 4.340 0.000 0.000 0.217 109 Q C -0.140 175.817 176.000 -0.071 0.000 0.818 109 Q CA -0.207 55.581 55.803 -0.025 0.000 1.008 109 Q CB 0.530 29.269 28.738 0.002 0.000 1.148 109 Q HN 0.307 nan 8.270 nan 0.000 0.491 110 R N 0.629 121.044 120.500 -0.141 0.000 3.333 110 R HA -0.171 4.169 4.340 0.000 0.000 0.256 110 R C -0.719 175.555 176.300 -0.044 0.000 1.010 110 R CA 0.611 56.630 56.100 -0.136 0.000 0.680 110 R CB -2.314 27.908 30.300 -0.129 0.000 1.102 110 R HN 0.271 nan 8.270 nan 0.000 0.440 111 I N 1.913 122.477 120.570 -0.009 0.000 2.355 111 I HA 0.296 4.466 4.170 0.000 0.000 0.288 111 I C -1.524 174.632 176.117 0.064 0.000 0.999 111 I CA -2.553 58.760 61.300 0.021 0.000 1.163 111 I CB 1.488 39.495 38.000 0.011 0.000 1.316 111 I HN -0.144 nan 8.210 nan 0.000 0.454 112 P HA -0.001 nan 4.420 nan 0.000 0.266 112 P C -0.601 176.784 177.300 0.142 0.000 1.193 112 P CA 0.068 63.260 63.100 0.154 0.000 0.770 112 P CB 1.126 32.972 31.700 0.244 0.000 0.836 113 V N 2.153 122.147 119.914 0.134 0.000 2.555 113 V HA 0.601 4.721 4.120 0.000 0.000 0.302 113 V C 0.782 176.923 176.094 0.078 0.000 1.038 113 V CA -0.384 61.955 62.300 0.065 0.000 0.887 113 V CB 1.980 33.802 31.823 -0.001 0.000 0.991 113 V HN 0.792 nan 8.190 nan 0.000 0.434 114 G N 1.388 110.190 108.800 0.004 0.000 2.437 114 G HA2 0.417 4.377 3.960 0.000 0.000 0.315 114 G HA3 0.417 4.377 3.960 0.000 0.000 0.315 114 G C -0.714 174.170 174.900 -0.027 0.000 1.210 114 G CA -0.339 44.721 45.100 -0.066 0.000 0.943 114 G HN 0.855 nan 8.290 nan 0.000 0.471 115 H N 3.027 121.926 119.070 -0.286 0.000 2.761 115 H HA 0.324 4.880 4.556 0.000 0.000 0.284 115 H C -0.241 175.057 175.328 -0.051 0.000 1.105 115 H CA -0.658 55.285 56.048 -0.176 0.000 1.352 115 H CB 0.875 30.510 29.762 -0.212 0.000 1.423 115 H HN 0.195 nan 8.280 nan 0.000 0.464 116 V N 5.847 125.908 119.914 0.245 0.000 2.488 116 V HA -0.010 4.110 4.120 0.000 0.000 0.277 116 V C 0.647 176.648 176.094 -0.155 0.000 1.046 116 V CA -0.096 62.337 62.300 0.221 0.000 0.986 116 V CB 0.868 32.837 31.823 0.243 0.000 0.989 116 V HN 1.020 nan 8.190 nan 0.000 0.475 117 E N 2.516 122.622 120.200 -0.157 0.000 2.271 117 E HA -0.157 4.193 4.350 0.000 0.000 0.215 117 E C -0.218 176.073 176.600 -0.514 0.000 1.256 117 E CA 0.415 56.644 56.400 -0.286 0.000 0.678 117 E CB -0.710 28.751 29.700 -0.398 0.000 1.187 117 E HN 1.007 nan 8.360 nan 0.000 0.392 118 A N 0.573 123.127 122.820 -0.444 0.000 2.292 118 A HA 0.738 5.058 4.320 0.000 0.000 0.319 118 A C 1.241 178.712 177.584 -0.187 0.000 1.206 118 A CA 0.645 52.383 52.037 -0.498 0.000 0.835 118 A CB 1.448 20.254 19.000 -0.322 0.000 1.164 118 A HN 1.048 nan 8.150 nan 0.000 0.505 119 G N 1.174 109.890 108.800 -0.140 0.000 2.336 119 G HA2 -0.124 3.836 3.960 0.000 0.000 0.194 119 G HA3 -0.124 3.836 3.960 0.000 0.000 0.194 119 G C 0.108 174.979 174.900 -0.049 0.000 0.999 119 G CA -0.198 44.856 45.100 -0.076 0.000 0.669 119 G HN 0.723 nan 8.290 nan 0.000 0.482 120 L N 1.822 123.012 121.223 -0.055 0.000 2.455 120 L HA 0.523 4.863 4.340 0.000 0.000 0.272 120 L C 0.588 177.448 176.870 -0.016 0.000 1.174 120 L CA 0.102 54.926 54.840 -0.027 0.000 0.869 120 L CB 0.361 42.396 42.059 -0.041 0.000 1.130 120 L HN 0.133 nan 8.230 nan 0.000 0.474 121 R N 1.246 121.744 120.500 -0.003 0.000 2.698 121 R HA 0.336 4.676 4.340 0.000 0.000 0.275 121 R C 0.370 176.677 176.300 0.011 0.000 1.001 121 R CA -0.343 55.758 56.100 0.001 0.000 0.896 121 R CB 2.050 32.349 30.300 -0.001 0.000 1.218 121 R HN 0.719 nan 8.270 nan 0.000 0.462 122 T N -3.469 111.093 114.554 0.014 0.000 2.959 122 T HA 0.184 4.534 4.350 0.000 0.000 0.254 122 T C 1.111 175.823 174.700 0.021 0.000 1.003 122 T CA 0.626 62.739 62.100 0.022 0.000 0.950 122 T CB 0.526 69.413 68.868 0.031 0.000 1.090 122 T HN 0.860 nan 8.240 nan 0.000 0.503 123 G N 1.439 110.248 108.800 0.015 0.000 2.148 123 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 123 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 123 G C -0.306 174.604 174.900 0.017 0.000 0.981 123 G CA 0.214 45.323 45.100 0.014 0.000 0.670 123 G HN 0.716 nan 8.290 nan 0.000 0.528 124 D N -0.026 120.388 120.400 0.023 0.000 2.462 124 D HA 0.417 5.057 4.640 0.000 0.000 0.245 124 D C 1.455 177.755 176.300 -0.000 0.000 1.122 124 D CA -0.745 53.276 54.000 0.035 0.000 0.864 124 D CB 1.149 41.991 40.800 0.070 0.000 1.098 124 D HN 0.019 nan 8.370 nan 0.000 0.541 125 L N 4.750 125.923 121.223 -0.083 0.000 2.137 125 L HA -0.196 4.144 4.340 0.000 0.000 0.213 125 L C 0.638 177.290 176.870 -0.363 0.000 1.085 125 L CA 1.920 56.590 54.840 -0.284 0.000 0.760 125 L CB -0.445 41.316 42.059 -0.496 0.000 0.893 125 L HN 0.480 nan 8.230 nan 0.000 0.434 126 Y N -1.974 118.412 120.300 0.144 0.000 2.636 126 Y HA 0.462 5.012 4.550 0.000 0.000 0.260 126 Y C 0.582 176.589 175.900 0.179 0.000 1.177 126 Y CA -0.064 58.148 58.100 0.186 0.000 1.209 126 Y CB 0.297 38.780 38.460 0.038 0.000 1.166 126 Y HN 0.099 nan 8.280 nan 0.000 0.531 127 S N 2.039 117.873 115.700 0.223 0.000 2.461 127 S HA 0.283 4.753 4.470 0.000 0.000 0.245 127 S C -3.141 171.529 174.600 0.118 0.000 1.039 127 S CA -1.083 57.225 58.200 0.180 0.000 1.077 127 S CB 0.921 64.209 63.200 0.146 0.000 1.171 127 S HN -0.070 nan 8.310 nan 0.000 0.433 128 P HA 0.297 nan 4.420 nan 0.000 0.275 128 P C -1.169 176.251 177.300 0.201 0.000 1.228 128 P CA -0.310 62.881 63.100 0.151 0.000 0.786 128 P CB 0.518 32.279 31.700 0.103 0.000 0.927 129 W N 5.913 127.246 121.300 0.055 0.000 2.532 129 W HA 0.424 5.084 4.660 0.000 0.000 0.321 129 W C -1.814 174.730 176.519 0.042 0.000 1.037 129 W CA -1.946 55.434 57.345 0.058 0.000 1.220 129 W CB 1.799 31.330 29.460 0.118 0.000 1.361 129 W HN 0.314 nan 8.180 nan 0.000 0.468 130 P HA 0.127 nan 4.420 nan 0.000 0.272 130 P C 0.275 177.387 177.300 -0.314 0.000 1.408 130 P CA 0.284 62.926 63.100 -0.763 0.000 0.996 130 P CB 0.827 31.879 31.700 -1.080 0.000 1.481 131 E N 1.026 121.119 120.200 -0.179 0.000 2.085 131 E HA -0.223 4.127 4.350 0.000 0.000 0.194 131 E C 1.940 178.500 176.600 -0.067 0.000 0.994 131 E CA 1.369 57.709 56.400 -0.101 0.000 0.801 131 E CB -0.385 29.283 29.700 -0.052 0.000 0.743 131 E HN 0.273 nan 8.360 nan 0.000 0.453 132 E N 0.588 120.765 120.200 -0.039 0.000 2.070 132 E HA -0.214 4.136 4.350 0.000 0.000 0.197 132 E C 1.849 178.420 176.600 -0.048 0.000 1.004 132 E CA 1.692 58.076 56.400 -0.026 0.000 0.805 132 E CB -0.385 29.312 29.700 -0.006 0.000 0.744 132 E HN 0.243 nan 8.360 nan 0.000 0.451 133 A N 0.496 123.270 122.820 -0.078 0.000 1.898 133 A HA -0.170 4.150 4.320 0.000 0.000 0.216 133 A C 2.037 179.570 177.584 -0.085 0.000 1.181 133 A CA 1.518 53.504 52.037 -0.084 0.000 0.620 133 A CB -0.704 18.233 19.000 -0.105 0.000 0.819 133 A HN 0.282 nan 8.150 nan 0.000 0.442 134 N N 0.423 119.057 118.700 -0.110 0.000 2.036 134 N HA -0.222 4.518 4.740 0.000 0.000 0.195 134 N C 1.905 177.365 175.510 -0.083 0.000 1.037 134 N CA 1.979 54.964 53.050 -0.108 0.000 0.855 134 N CB -0.580 37.837 38.487 -0.117 0.000 1.033 134 N HN 0.775 nan 8.380 nan 0.000 0.423 135 R N 0.096 120.570 120.500 -0.043 0.000 2.148 135 R HA 0.049 4.389 4.340 0.000 0.000 0.227 135 R C 1.513 177.825 176.300 0.020 0.000 1.103 135 R CA 1.349 57.461 56.100 0.021 0.000 0.983 135 R CB -0.708 29.620 30.300 0.047 0.000 0.874 135 R HN 0.032 nan 8.270 nan 0.000 0.451 136 T N 1.889 116.436 114.554 -0.012 0.000 2.851 136 T HA 0.094 4.444 4.350 0.000 0.000 0.262 136 T C 1.925 176.633 174.700 0.013 0.000 1.043 136 T CA 0.973 63.073 62.100 0.000 0.000 1.140 136 T CB -0.046 68.833 68.868 0.018 0.000 0.872 136 T HN 0.114 nan 8.240 nan 0.000 0.446 137 L N 0.790 122.004 121.223 -0.014 0.000 2.056 137 L HA -0.087 4.253 4.340 0.000 0.000 0.207 137 L C 2.895 179.717 176.870 -0.081 0.000 1.078 137 L CA 1.174 56.002 54.840 -0.020 0.000 0.749 137 L CB -1.223 40.797 42.059 -0.066 0.000 0.901 137 L HN 0.279 nan 8.230 nan 0.000 0.433 138 T N 0.055 114.517 114.554 -0.153 0.000 2.720 138 T HA -0.159 4.191 4.350 0.000 0.000 0.268 138 T C 1.812 176.367 174.700 -0.242 0.000 1.037 138 T CA 1.449 63.385 62.100 -0.273 0.000 1.144 138 T CB -0.584 67.990 68.868 -0.489 0.000 0.864 138 T HN 0.574 nan 8.240 nan 0.000 0.444 139 G N 0.382 109.093 108.800 -0.149 0.000 2.501 139 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 139 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 139 G C 1.097 175.865 174.900 -0.220 0.000 1.114 139 G CA 0.593 45.644 45.100 -0.081 0.000 0.757 139 G HN 0.552 nan 8.290 nan 0.000 0.559 140 H N -0.853 118.213 119.070 -0.007 0.000 2.542 140 H HA 0.337 4.893 4.556 0.000 0.000 0.283 140 H C 1.365 176.636 175.328 -0.095 0.000 1.059 140 H CA -0.102 55.928 56.048 -0.029 0.000 1.162 140 H CB 0.615 30.340 29.762 -0.062 0.000 1.539 140 H HN 0.306 nan 8.280 nan 0.000 0.543 141 L N -0.363 120.827 121.223 -0.056 0.000 2.906 141 L HA 0.408 4.748 4.340 0.000 0.000 0.255 141 L C 0.907 177.742 176.870 -0.058 0.000 1.166 141 L CA -0.097 54.677 54.840 -0.109 0.000 0.977 141 L CB 0.670 42.620 42.059 -0.182 0.000 1.313 141 L HN 0.044 nan 8.230 nan 0.000 0.549 145 H N 4.193 123.125 119.070 -0.230 0.000 2.638 145 H HA 0.422 4.978 4.556 0.000 0.000 0.317 145 H C -1.426 173.818 175.328 -0.140 0.000 1.006 145 H CA -0.750 55.151 56.048 -0.245 0.000 1.222 145 H CB 1.141 30.812 29.762 -0.151 0.000 1.419 145 H HN 0.395 nan 8.280 nan 0.000 0.489 146 F N 1.584 121.647 119.950 0.189 0.000 2.291 146 F HA 0.202 4.729 4.527 0.000 0.000 0.368 146 F C 0.828 176.650 175.800 0.036 0.000 1.085 146 F CA -0.598 57.488 58.000 0.144 0.000 1.165 146 F CB 0.672 39.719 39.000 0.079 0.000 1.429 146 F HN 0.203 nan 8.300 nan 0.000 0.503 147 S N 4.898 120.722 115.700 0.207 0.000 2.584 147 S HA 0.243 4.713 4.470 0.000 0.000 0.273 147 S C -1.467 173.201 174.600 0.113 0.000 1.311 147 S CA -0.881 57.376 58.200 0.096 0.000 1.034 147 S CB 1.277 64.511 63.200 0.057 0.000 0.939 147 S HN 0.367 nan 8.310 nan 0.000 0.513 148 P HA 0.081 nan 4.420 nan 0.000 0.239 148 P C 0.329 177.720 177.300 0.151 0.000 1.188 148 P CA 0.510 63.699 63.100 0.149 0.000 0.794 148 P CB 0.096 31.907 31.700 0.185 0.000 0.937 149 T N -4.313 110.308 114.554 0.111 0.000 2.841 149 T HA 0.336 4.686 4.350 0.000 0.000 0.296 149 T C 0.776 175.490 174.700 0.024 0.000 1.166 149 T CA -0.502 61.630 62.100 0.052 0.000 1.007 149 T CB 2.135 71.019 68.868 0.027 0.000 1.253 149 T HN -0.284 nan 8.240 nan 0.000 0.511 150 E N 0.672 120.870 120.200 -0.002 0.000 2.153 150 E HA -0.054 4.296 4.350 0.000 0.000 0.194 150 E C 1.855 178.447 176.600 -0.013 0.000 0.988 150 E CA 2.128 58.522 56.400 -0.011 0.000 0.811 150 E CB -0.947 28.741 29.700 -0.020 0.000 0.746 150 E HN 0.710 nan 8.360 nan 0.000 0.466 151 T N -0.366 114.182 114.554 -0.010 0.000 2.708 151 T HA -0.119 4.231 4.350 0.000 0.000 0.266 151 T C 1.968 176.666 174.700 -0.003 0.000 1.037 151 T CA 1.523 63.620 62.100 -0.006 0.000 1.146 151 T CB -0.420 68.450 68.868 0.004 0.000 0.865 151 T HN 0.134 nan 8.240 nan 0.000 0.435 152 S N 0.655 116.362 115.700 0.011 0.000 2.382 152 S HA -0.109 4.361 4.470 0.000 0.000 0.228 152 S C 2.072 176.653 174.600 -0.031 0.000 1.027 152 S CA 1.096 59.295 58.200 -0.002 0.000 0.991 152 S CB -0.244 62.966 63.200 0.017 0.000 0.823 152 S HN 0.452 nan 8.310 nan 0.000 0.469 153 R N 0.974 121.456 120.500 -0.029 0.000 2.081 153 R HA -0.084 4.256 4.340 0.000 0.000 0.235 153 R C 2.091 178.350 176.300 -0.067 0.000 1.131 153 R CA 1.234 57.300 56.100 -0.056 0.000 0.960 153 R CB -0.179 30.095 30.300 -0.044 0.000 0.856 153 R HN 0.234 nan 8.270 nan 0.000 0.436 154 Q N 0.450 120.222 119.800 -0.046 0.000 2.224 154 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 154 Q C 1.593 177.567 176.000 -0.045 0.000 0.970 154 Q CA 1.128 56.905 55.803 -0.044 0.000 0.865 154 Q CB -0.285 28.435 28.738 -0.030 0.000 0.922 154 Q HN 0.407 nan 8.270 nan 0.000 0.445 155 N N 0.244 118.918 118.700 -0.043 0.000 2.188 155 N HA -0.061 4.679 4.740 0.000 0.000 0.184 155 N C 1.824 177.298 175.510 -0.059 0.000 1.018 155 N CA 0.735 53.762 53.050 -0.040 0.000 0.858 155 N CB -0.126 38.342 38.487 -0.032 0.000 0.989 155 N HN 0.240 nan 8.380 nan 0.000 0.426 156 L N 0.167 121.332 121.223 -0.097 0.000 2.179 156 L HA 0.063 4.403 4.340 0.000 0.000 0.208 156 L C 1.983 178.777 176.870 -0.127 0.000 1.096 156 L CA 0.393 55.144 54.840 -0.150 0.000 0.779 156 L CB -0.219 41.686 42.059 -0.256 0.000 0.922 156 L HN 0.072 nan 8.230 nan 0.000 0.443 157 L N -0.377 120.782 121.223 -0.107 0.000 2.275 157 L HA -0.135 4.205 4.340 0.000 0.000 0.215 157 L C 2.554 179.392 176.870 -0.054 0.000 1.119 157 L CA 0.791 55.579 54.840 -0.086 0.000 0.790 157 L CB -0.293 41.720 42.059 -0.076 0.000 0.919 157 L HN 0.228 nan 8.230 nan 0.000 0.443 158 R N 0.239 120.713 120.500 -0.043 0.000 2.275 158 R HA -0.037 4.303 4.340 0.000 0.000 0.199 158 R C 1.123 177.419 176.300 -0.008 0.000 0.989 158 R CA 0.540 56.626 56.100 -0.024 0.000 1.016 158 R CB 0.298 30.587 30.300 -0.019 0.000 0.918 158 R HN 0.357 nan 8.270 nan 0.000 0.473 159 E N -0.612 119.590 120.200 0.004 0.000 2.548 159 E HA 0.101 4.451 4.350 0.000 0.000 0.206 159 E C -0.444 176.201 176.600 0.076 0.000 1.005 159 E CA -0.168 56.269 56.400 0.061 0.000 0.951 159 E CB 0.360 30.149 29.700 0.149 0.000 1.035 159 E HN 0.326 nan 8.360 nan 0.000 0.470 160 N N 0.143 118.850 118.700 0.012 0.000 2.901 160 N HA -0.146 4.594 4.740 0.000 0.000 0.248 160 N C -0.474 175.027 175.510 -0.016 0.000 1.044 160 N CA -0.183 52.864 53.050 -0.004 0.000 0.847 160 N CB -0.462 38.023 38.487 -0.003 0.000 1.127 160 N HN -0.074 nan 8.380 nan 0.000 0.562 161 V N 1.513 121.392 119.914 -0.059 0.000 2.740 161 V HA 0.341 4.461 4.120 0.000 0.000 0.303 161 V C 1.115 177.121 176.094 -0.146 0.000 1.054 161 V CA 0.421 62.634 62.300 -0.145 0.000 1.106 161 V CB 1.282 32.879 31.823 -0.378 0.000 0.957 161 V HN 0.303 nan 8.190 nan 0.000 0.486 162 A N 2.986 125.734 122.820 -0.120 0.000 2.491 162 A HA 0.115 4.435 4.320 0.000 0.000 0.261 162 A C 1.305 178.795 177.584 -0.156 0.000 1.101 162 A CA -0.015 51.958 52.037 -0.106 0.000 0.772 162 A CB -0.152 18.806 19.000 -0.070 0.000 1.043 162 A HN 0.995 nan 8.150 nan 0.000 0.501 163 D N 2.376 122.694 120.400 -0.137 0.000 2.172 163 D HA -0.197 4.443 4.640 0.000 0.000 0.196 163 D C 2.016 178.193 176.300 -0.205 0.000 0.999 163 D CA 2.292 56.197 54.000 -0.158 0.000 0.856 163 D CB 0.062 40.798 40.800 -0.107 0.000 0.934 163 D HN 0.617 nan 8.370 nan 0.000 0.453 164 S N -1.400 114.203 115.700 -0.162 0.000 2.603 164 S HA 0.024 4.495 4.470 0.000 0.000 0.229 164 S C 1.416 175.861 174.600 -0.259 0.000 0.972 164 S CA 0.013 58.114 58.200 -0.165 0.000 0.935 164 S CB 0.014 63.174 63.200 -0.066 0.000 0.769 164 S HN 0.093 nan 8.310 nan 0.000 0.536 165 R N 0.367 120.676 120.500 -0.318 0.000 2.476 165 R HA 0.488 4.828 4.340 0.000 0.000 0.276 165 R C -0.354 175.645 176.300 -0.501 0.000 0.941 165 R CA -0.139 55.789 56.100 -0.287 0.000 1.088 165 R CB 0.002 30.294 30.300 -0.014 0.000 1.216 165 R HN 0.471 nan 8.270 nan 0.000 0.533 166 I N 1.439 121.591 120.570 -0.696 0.000 2.339 166 I HA 0.339 4.509 4.170 0.000 0.000 0.290 166 I C -0.844 174.846 176.117 -0.712 0.000 0.994 166 I CA -0.640 60.349 61.300 -0.519 0.000 1.191 166 I CB 0.933 38.752 38.000 -0.302 0.000 1.343 166 I HN -0.223 nan 8.210 nan 0.000 0.458 167 F N 6.391 126.433 119.950 0.153 0.000 2.499 167 F HA 0.491 5.018 4.527 0.000 0.000 0.333 167 F C 0.126 176.026 175.800 0.167 0.000 1.138 167 F CA -0.695 57.413 58.000 0.180 0.000 0.945 167 F CB 1.063 40.240 39.000 0.295 0.000 1.181 167 F HN 0.202 nan 8.300 nan 0.000 0.435 168 I N 3.057 123.764 120.570 0.228 0.000 2.421 168 I HA 0.133 4.303 4.170 0.000 0.000 0.291 168 I C 0.888 177.102 176.117 0.161 0.000 1.089 168 I CA 0.248 61.643 61.300 0.159 0.000 1.354 168 I CB 0.732 38.785 38.000 0.088 0.000 1.413 168 I HN 0.833 nan 8.210 nan 0.000 0.513 169 T N 1.236 115.881 114.554 0.151 0.000 3.043 169 T HA 0.438 4.788 4.350 0.000 0.000 0.272 169 T C 0.740 175.480 174.700 0.066 0.000 0.990 169 T CA 0.064 62.217 62.100 0.089 0.000 0.897 169 T CB 0.469 69.362 68.868 0.042 0.000 1.111 169 T HN 0.962 nan 8.240 nan 0.000 0.529 170 G N 1.856 110.712 108.800 0.093 0.000 2.829 170 G HA2 -0.163 3.797 3.960 0.000 0.000 0.628 170 G HA3 -0.163 3.797 3.960 0.000 0.000 0.628 170 G C -0.836 174.123 174.900 0.098 0.000 1.412 170 G CA -0.522 44.642 45.100 0.107 0.000 0.864 170 G HN 0.611 nan 8.290 nan 0.000 0.544 171 N N 0.098 118.869 118.700 0.117 0.000 2.472 171 N HA 0.316 5.056 4.740 0.000 0.000 0.277 171 N C 2.016 177.551 175.510 0.041 0.000 1.081 171 N CA 0.561 53.648 53.050 0.061 0.000 0.973 171 N CB 1.117 39.614 38.487 0.017 0.000 1.105 171 N HN 0.958 nan 8.380 nan 0.000 0.470 172 T N -0.170 114.393 114.554 0.014 0.000 2.962 172 T HA -0.115 4.235 4.350 0.000 0.000 0.270 172 T C 1.838 176.531 174.700 -0.010 0.000 1.088 172 T CA 0.702 62.793 62.100 -0.016 0.000 1.127 172 T CB -0.278 68.553 68.868 -0.062 0.000 0.883 172 T HN 0.264 nan 8.240 nan 0.000 0.493 173 V N 1.266 121.179 119.914 -0.002 0.000 2.546 173 V HA -0.094 4.026 4.120 0.000 0.000 0.254 173 V C 2.318 178.463 176.094 0.085 0.000 1.076 173 V CA 1.492 63.800 62.300 0.014 0.000 1.087 173 V CB -0.601 31.227 31.823 0.009 0.000 0.674 173 V HN 0.643 nan 8.190 nan 0.000 0.470 174 I N -0.011 120.610 120.570 0.085 0.000 2.493 174 I HA -0.168 4.002 4.170 0.000 0.000 0.254 174 I C 2.038 178.230 176.117 0.124 0.000 1.160 174 I CA 1.530 62.895 61.300 0.110 0.000 1.445 174 I CB -0.439 37.621 38.000 0.100 0.000 1.086 174 I HN 0.364 nan 8.210 nan 0.000 0.433 175 D N 1.475 121.935 120.400 0.101 0.000 2.084 175 D HA -0.145 4.495 4.640 0.000 0.000 0.196 175 D C 2.332 178.762 176.300 0.217 0.000 0.985 175 D CA 1.534 55.606 54.000 0.120 0.000 0.826 175 D CB -0.267 40.564 40.800 0.051 0.000 0.978 175 D HN 0.294 nan 8.370 nan 0.000 0.456 176 A N 0.542 123.491 122.820 0.214 0.000 1.883 176 A HA -0.162 4.158 4.320 0.000 0.000 0.217 176 A C 2.118 180.018 177.584 0.526 0.000 1.186 176 A CA 1.227 53.516 52.037 0.421 0.000 0.624 176 A CB -0.972 18.201 19.000 0.289 0.000 0.822 176 A HN 0.229 nan 8.150 nan 0.000 0.444 177 L N -0.211 121.239 121.223 0.379 0.000 1.989 177 L HA -0.115 4.225 4.340 0.000 0.000 0.211 177 L C 2.106 179.101 176.870 0.207 0.000 1.071 177 L CA 1.800 56.810 54.840 0.285 0.000 0.749 177 L CB -0.427 41.752 42.059 0.199 0.000 0.890 177 L HN 0.414 nan 8.230 nan 0.000 0.431 178 L N -1.676 119.662 121.223 0.192 0.000 2.700 178 L HA -0.173 4.167 4.340 0.000 0.000 0.240 178 L C 1.671 178.651 176.870 0.183 0.000 1.162 178 L CA 0.381 55.306 54.840 0.141 0.000 0.874 178 L CB -0.499 41.631 42.059 0.119 0.000 1.001 178 L HN 0.556 nan 8.230 nan 0.000 0.447 179 W N -1.096 120.246 121.300 0.070 0.000 2.728 179 W HA 0.030 4.690 4.660 0.000 0.000 0.270 179 W C 1.959 178.464 176.519 -0.022 0.000 1.150 179 W CA 0.417 57.785 57.345 0.038 0.000 1.518 179 W CB -0.016 29.501 29.460 0.096 0.000 1.069 179 W HN -0.252 nan 8.180 nan 0.000 0.590 180 V N 2.085 122.074 119.914 0.126 0.000 2.358 180 V HA -0.214 3.906 4.120 0.000 0.000 0.246 180 V C 2.605 178.584 176.094 -0.192 0.000 1.047 180 V CA 2.144 64.362 62.300 -0.136 0.000 1.035 180 V CB -0.863 30.959 31.823 -0.002 0.000 0.658 180 V HN 0.125 nan 8.190 nan 0.000 0.452 181 R N 0.614 121.062 120.500 -0.088 0.000 2.048 181 R HA -0.086 4.254 4.340 0.000 0.000 0.224 181 R C 1.801 178.041 176.300 -0.099 0.000 1.163 181 R CA 1.755 57.807 56.100 -0.080 0.000 0.956 181 R CB -0.877 29.398 30.300 -0.042 0.000 0.849 181 R HN 0.412 nan 8.270 nan 0.000 0.435 182 D N 0.410 120.767 120.400 -0.073 0.000 2.411 182 D HA -0.109 4.531 4.640 0.000 0.000 0.226 182 D C 0.906 177.128 176.300 -0.130 0.000 0.988 182 D CA 0.960 54.918 54.000 -0.071 0.000 0.938 182 D CB 0.312 41.099 40.800 -0.022 0.000 0.883 182 D HN 0.273 nan 8.370 nan 0.000 0.525 183 Q N -1.960 117.703 119.800 -0.228 0.000 1.781 183 Q HA 0.158 4.498 4.340 0.000 0.000 0.148 183 Q C 0.241 176.033 176.000 -0.346 0.000 0.510 183 Q CA -0.233 55.389 55.803 -0.301 0.000 0.807 183 Q CB 0.758 29.232 28.738 -0.440 0.000 0.939 183 Q HN -0.050 nan 8.270 nan 0.000 0.252 187 S N 1.667 117.337 115.700 -0.050 0.000 2.546 187 S HA 0.229 4.699 4.470 0.000 0.000 0.290 187 S C 0.613 175.206 174.600 -0.013 0.000 1.290 187 S CA 0.345 58.524 58.200 -0.035 0.000 1.069 187 S CB 0.513 63.685 63.200 -0.047 0.000 0.846 187 S HN 0.376 nan 8.310 nan 0.000 0.495 188 D N 2.995 123.391 120.400 -0.006 0.000 2.194 188 D HA 0.012 4.652 4.640 0.000 0.000 0.204 188 D C 1.868 178.167 176.300 -0.003 0.000 0.964 188 D CA 0.884 54.889 54.000 0.009 0.000 0.846 188 D CB 0.048 40.852 40.800 0.008 0.000 0.962 188 D HN 0.637 nan 8.370 nan 0.000 0.490 189 K N 0.068 120.457 120.400 -0.018 0.000 2.002 189 K HA -0.144 4.176 4.320 0.000 0.000 0.209 189 K C 2.000 178.571 176.600 -0.048 0.000 1.048 189 K CA 0.712 56.980 56.287 -0.031 0.000 0.930 189 K CB -0.214 32.267 32.500 -0.032 0.000 0.714 189 K HN 0.062 nan 8.250 nan 0.000 0.438 190 L N 1.980 123.175 121.223 -0.047 0.000 1.989 190 L HA -0.193 4.147 4.340 0.000 0.000 0.211 190 L C 2.562 179.385 176.870 -0.079 0.000 1.071 190 L CA 1.777 56.578 54.840 -0.064 0.000 0.749 190 L CB -0.744 41.281 42.059 -0.058 0.000 0.890 190 L HN 0.185 nan 8.230 nan 0.000 0.431 191 R N -1.113 119.376 120.500 -0.018 0.000 2.134 191 R HA -0.247 4.093 4.340 0.000 0.000 0.248 191 R C 2.458 178.706 176.300 -0.088 0.000 1.143 191 R CA 2.096 58.224 56.100 0.046 0.000 0.957 191 R CB -0.663 29.734 30.300 0.163 0.000 0.867 191 R HN 0.511 nan 8.270 nan 0.000 0.441 192 S N -0.055 115.606 115.700 -0.065 0.000 2.348 192 S HA -0.172 4.298 4.470 0.000 0.000 0.221 192 S C 1.580 176.053 174.600 -0.211 0.000 1.033 192 S CA 1.656 59.793 58.200 -0.105 0.000 1.010 192 S CB -0.173 62.992 63.200 -0.058 0.000 0.891 192 S HN 0.489 nan 8.310 nan 0.000 0.442 193 E N 0.933 121.022 120.200 -0.185 0.000 2.035 193 E HA -0.199 4.151 4.350 0.000 0.000 0.204 193 E C 2.175 178.581 176.600 -0.324 0.000 1.025 193 E CA 1.769 58.045 56.400 -0.206 0.000 0.835 193 E CB -0.548 29.063 29.700 -0.149 0.000 0.764 193 E HN 0.485 nan 8.360 nan 0.000 0.457 194 L N 0.629 121.621 121.223 -0.384 0.000 2.089 194 L HA -0.271 4.069 4.340 0.000 0.000 0.213 194 L C 2.629 178.971 176.870 -0.880 0.000 1.079 194 L CA 1.169 55.690 54.840 -0.531 0.000 0.758 194 L CB -0.762 40.967 42.059 -0.549 0.000 0.891 194 L HN 0.183 nan 8.230 nan 0.000 0.433 195 A N 0.225 122.387 122.820 -1.096 0.000 1.873 195 A HA -0.119 4.201 4.320 0.000 0.000 0.215 195 A C 2.625 179.887 177.584 -0.537 0.000 1.186 195 A CA 1.635 52.989 52.037 -1.138 0.000 0.616 195 A CB -0.778 17.878 19.000 -0.574 0.000 0.823 195 A HN 0.384 nan 8.150 nan 0.000 0.442 196 A N 0.338 122.925 122.820 -0.388 0.000 1.958 196 A HA -0.314 4.006 4.320 0.000 0.000 0.221 196 A C 1.828 179.201 177.584 -0.353 0.000 1.178 196 A CA 2.043 53.911 52.037 -0.281 0.000 0.642 196 A CB -1.175 17.696 19.000 -0.214 0.000 0.816 196 A HN 0.737 nan 8.150 nan 0.000 0.453 197 N N -1.859 116.531 118.700 -0.516 0.000 2.322 197 N HA -0.171 4.569 4.740 0.000 0.000 0.189 197 N C -0.745 174.190 175.510 -0.958 0.000 1.012 197 N CA 1.167 53.754 53.050 -0.771 0.000 0.880 197 N CB -0.134 37.709 38.487 -1.073 0.000 0.967 197 N HN 0.677 nan 8.380 nan 0.000 0.439 198 Y N -1.661 118.399 120.300 -0.400 0.000 2.609 198 Y HA 0.312 4.862 4.550 0.000 0.000 0.350 198 Y C -2.040 173.422 175.900 -0.730 0.000 1.050 198 Y CA -2.120 55.524 58.100 -0.760 0.000 1.290 198 Y CB 1.100 39.050 38.460 -0.850 0.000 1.094 198 Y HN -0.054 nan 8.280 nan 0.000 0.583 199 P HA -0.131 nan 4.420 nan 0.000 0.224 199 P C 1.173 178.417 177.300 -0.092 0.000 1.157 199 P CA 0.899 63.907 63.100 -0.154 0.000 0.799 199 P CB -0.007 31.668 31.700 -0.041 0.000 0.809 200 F N -0.669 119.347 119.950 0.110 0.000 2.664 200 F HA 0.146 4.673 4.527 0.000 0.000 0.297 200 F C 0.905 176.774 175.800 0.116 0.000 1.164 200 F CA -0.531 57.532 58.000 0.104 0.000 1.472 200 F CB -1.717 37.348 39.000 0.108 0.000 1.108 200 F HN -0.259 nan 8.300 nan 0.000 0.596 201 I N 2.540 123.083 120.570 -0.044 0.000 2.311 201 I HA 0.010 4.180 4.170 0.000 0.000 0.297 201 I C -0.030 176.146 176.117 0.099 0.000 1.131 201 I CA -0.301 61.044 61.300 0.074 0.000 1.289 201 I CB -0.231 37.781 38.000 0.019 0.000 1.446 201 I HN -0.005 nan 8.210 nan 0.000 0.524 202 D N 9.944 130.417 120.400 0.122 0.000 2.339 202 D HA 0.094 4.734 4.640 0.000 0.000 0.256 202 D C -1.155 175.182 176.300 0.062 0.000 1.214 202 D CA -1.882 52.168 54.000 0.085 0.000 0.877 202 D CB 1.104 41.952 40.800 0.081 0.000 1.111 202 D HN 0.284 nan 8.370 nan 0.000 0.478 203 P HA -0.055 nan 4.420 nan 0.000 0.234 203 P C -0.202 177.103 177.300 0.008 0.000 1.167 203 P CA 0.608 63.730 63.100 0.037 0.000 0.763 203 P CB 0.447 32.172 31.700 0.042 0.000 0.835 204 D N -0.105 120.298 120.400 0.004 0.000 2.388 204 D HA 0.156 4.796 4.640 0.000 0.000 0.221 204 D C 0.355 176.632 176.300 -0.038 0.000 1.133 204 D CA 0.257 54.245 54.000 -0.019 0.000 0.831 204 D CB 0.642 41.435 40.800 -0.012 0.000 0.962 204 D HN 0.302 nan 8.370 nan 0.000 0.502 205 K N 0.548 120.928 120.400 -0.034 0.000 2.426 205 K HA 0.375 4.695 4.320 0.000 0.000 0.251 205 K C 0.076 176.625 176.600 -0.084 0.000 0.941 205 K CA -0.696 55.555 56.287 -0.060 0.000 0.808 205 K CB 2.863 35.355 32.500 -0.014 0.000 1.265 205 K HN -0.239 nan 8.250 nan 0.000 0.432 209 L N 8.007 129.258 121.223 0.048 0.000 2.281 209 L HA 0.583 4.923 4.340 0.000 0.000 0.285 209 L C -0.559 176.308 176.870 -0.005 0.000 1.074 209 L CA 0.134 54.996 54.840 0.037 0.000 0.817 209 L CB 1.322 43.383 42.059 0.005 0.000 1.168 209 L HN 0.291 nan 8.230 nan 0.000 0.434 210 V N 4.501 124.386 119.914 -0.048 0.000 2.581 210 V HA 0.735 4.855 4.120 0.000 0.000 0.303 210 V C 0.150 176.101 176.094 -0.237 0.000 1.041 210 V CA -0.439 61.701 62.300 -0.266 0.000 0.907 210 V CB 1.719 33.173 31.823 -0.615 0.000 0.994 210 V HN 0.865 nan 8.190 nan 0.000 0.442 211 T N 2.045 116.459 114.554 -0.234 0.000 2.885 211 T HA 0.783 5.133 4.350 0.000 0.000 0.322 211 T C -0.238 174.402 174.700 -0.100 0.000 1.387 211 T CA 0.268 62.339 62.100 -0.048 0.000 1.041 211 T CB 1.883 70.821 68.868 0.118 0.000 1.287 211 T HN 1.233 nan 8.240 nan 0.000 0.491 212 G N 0.831 109.643 108.800 0.019 0.000 2.570 212 G HA2 0.487 4.447 3.960 0.000 0.000 0.310 212 G HA3 0.487 4.447 3.960 0.000 0.000 0.310 212 G C -1.878 173.104 174.900 0.137 0.000 1.266 212 G CA -0.690 44.368 45.100 -0.070 0.000 0.825 212 G HN 0.805 nan 8.290 nan 0.000 0.483 213 H N 1.391 120.535 119.070 0.122 0.000 2.556 213 H HA 0.389 4.945 4.556 0.000 0.000 0.310 213 H C 0.797 176.273 175.328 0.247 0.000 1.057 213 H CA -1.151 54.982 56.048 0.141 0.000 1.264 213 H CB 1.358 31.176 29.762 0.094 0.000 1.404 213 H HN 0.541 nan 8.280 nan 0.000 0.462 219 G N 3.272 111.937 108.800 -0.226 0.000 2.706 219 G HA2 0.343 4.304 3.960 0.000 0.000 0.307 219 G HA3 0.343 4.304 3.960 0.000 0.000 0.307 219 G C -0.634 174.257 174.900 -0.016 0.000 1.307 219 G CA -0.298 44.827 45.100 0.041 0.000 0.790 219 G HN 0.768 nan 8.290 nan 0.000 0.503 220 R N -0.189 120.344 120.500 0.054 0.000 2.093 220 R HA 0.058 4.398 4.340 0.000 0.000 0.224 220 R C 2.057 178.350 176.300 -0.013 0.000 1.101 220 R CA 2.182 58.307 56.100 0.040 0.000 0.979 220 R CB -1.025 29.302 30.300 0.046 0.000 0.877 220 R HN 0.610 nan 8.270 nan 0.000 0.441 221 G N 0.091 108.886 108.800 -0.010 0.000 2.402 221 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 221 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 221 G C 1.235 176.096 174.900 -0.065 0.000 1.162 221 G CA 0.241 45.323 45.100 -0.031 0.000 0.777 221 G HN 0.329 nan 8.290 nan 0.000 0.539 222 F N 1.067 120.889 119.950 -0.214 0.000 2.494 222 F HA 0.062 4.590 4.527 0.000 0.000 0.298 222 F C 2.449 178.073 175.800 -0.293 0.000 1.106 222 F CA 1.340 59.173 58.000 -0.278 0.000 1.452 222 F CB 0.346 39.054 39.000 -0.487 0.000 1.085 222 F HN 0.216 nan 8.300 nan 0.000 0.569 223 E N 0.309 120.463 120.200 -0.077 0.000 2.132 223 E HA -0.155 4.195 4.350 0.000 0.000 0.193 223 E C 1.953 178.448 176.600 -0.176 0.000 0.951 223 E CA 0.756 57.123 56.400 -0.054 0.000 0.843 223 E CB -0.301 29.412 29.700 0.022 0.000 0.807 223 E HN 0.548 nan 8.360 nan 0.000 0.467 224 E N 0.317 120.417 120.200 -0.166 0.000 2.338 224 E HA -0.067 4.283 4.350 0.000 0.000 0.197 224 E C 1.903 178.461 176.600 -0.071 0.000 1.007 224 E CA 0.441 56.745 56.400 -0.159 0.000 0.849 224 E CB 0.018 29.671 29.700 -0.078 0.000 0.774 224 E HN 0.297 nan 8.360 nan 0.000 0.506 225 I N -0.009 120.512 120.570 -0.082 0.000 3.578 225 I HA -0.123 4.048 4.170 0.000 0.000 0.295 225 I C 1.504 177.615 176.117 -0.011 0.000 1.280 225 I CA -0.187 61.065 61.300 -0.080 0.000 1.347 225 I CB 0.214 38.096 38.000 -0.196 0.000 1.051 225 I HN 0.326 nan 8.210 nan 0.000 0.460 226 C N -0.632 118.687 119.300 0.033 0.000 2.524 226 C HA -0.010 4.450 4.460 0.000 0.000 0.284 226 C C 2.552 177.669 174.990 0.211 0.000 1.346 226 C CA 0.218 59.316 59.018 0.134 0.000 1.739 226 C CB -0.980 26.860 27.740 0.168 0.000 2.119 226 C HN 0.488 nan 8.230 nan 0.000 0.501 227 H N 0.846 119.966 119.070 0.083 0.000 2.387 227 H HA -0.118 4.438 4.556 0.000 0.000 0.299 227 H C 2.362 177.729 175.328 0.065 0.000 1.099 227 H CA 1.180 57.274 56.048 0.077 0.000 1.315 227 H CB 0.069 29.872 29.762 0.068 0.000 1.380 227 H HN 0.509 nan 8.280 nan 0.000 0.513 228 A N 1.188 124.116 122.820 0.180 0.000 1.841 228 A HA -0.186 4.134 4.320 0.000 0.000 0.216 228 A C 2.232 179.879 177.584 0.103 0.000 1.199 228 A CA 1.480 53.583 52.037 0.110 0.000 0.621 228 A CB -0.796 18.238 19.000 0.056 0.000 0.835 228 A HN 0.191 nan 8.150 nan 0.000 0.445 229 L N -0.279 121.003 121.223 0.098 0.000 2.127 229 L HA -0.159 4.181 4.340 0.000 0.000 0.211 229 L C 2.933 179.872 176.870 0.116 0.000 1.089 229 L CA 1.822 56.723 54.840 0.101 0.000 0.757 229 L CB -0.945 41.184 42.059 0.117 0.000 0.899 229 L HN 0.446 nan 8.230 nan 0.000 0.434 230 A N -0.553 122.345 122.820 0.131 0.000 1.828 230 A HA -0.221 4.099 4.320 0.000 0.000 0.215 230 A C 2.096 179.737 177.584 0.094 0.000 1.203 230 A CA 1.823 53.931 52.037 0.118 0.000 0.614 230 A CB -0.869 18.212 19.000 0.135 0.000 0.844 230 A HN 0.382 nan 8.150 nan 0.000 0.445 231 D N 0.042 120.493 120.400 0.086 0.000 2.126 231 D HA -0.198 4.442 4.640 0.000 0.000 0.190 231 D C 1.941 178.294 176.300 0.089 0.000 1.001 231 D CA 1.750 55.789 54.000 0.066 0.000 0.841 231 D CB -0.463 40.375 40.800 0.064 0.000 0.949 231 D HN 0.503 nan 8.370 nan 0.000 0.446 232 I N 1.366 122.011 120.570 0.125 0.000 2.091 232 I HA -0.335 3.835 4.170 0.000 0.000 0.239 232 I C 2.648 178.885 176.117 0.200 0.000 1.061 232 I CA 1.420 62.835 61.300 0.192 0.000 1.317 232 I CB -0.372 37.718 38.000 0.150 0.000 1.031 232 I HN -0.052 nan 8.210 nan 0.000 0.401 233 A N 0.699 123.599 122.820 0.134 0.000 1.917 233 A HA -0.275 4.045 4.320 0.000 0.000 0.219 233 A C 2.416 180.054 177.584 0.090 0.000 1.182 233 A CA 2.822 54.926 52.037 0.112 0.000 0.633 233 A CB -1.228 17.828 19.000 0.094 0.000 0.819 233 A HN 0.602 nan 8.150 nan 0.000 0.448 234 T N -3.750 110.844 114.554 0.066 0.000 2.851 234 T HA -0.085 4.266 4.350 0.000 0.000 0.262 234 T C 1.758 176.445 174.700 -0.022 0.000 1.043 234 T CA 1.791 63.908 62.100 0.027 0.000 1.140 234 T CB -1.019 67.861 68.868 0.020 0.000 0.872 234 T HN 0.323 nan 8.240 nan 0.000 0.446 235 T N 1.099 115.620 114.554 -0.054 0.000 2.881 235 T HA -0.063 4.287 4.350 0.000 0.000 0.270 235 T C 0.367 174.782 174.700 -0.474 0.000 1.068 235 T CA 0.898 62.850 62.100 -0.247 0.000 1.131 235 T CB -0.357 68.333 68.868 -0.296 0.000 0.871 235 T HN 0.607 nan 8.240 nan 0.000 0.479 236 H N 1.474 120.542 119.070 -0.004 0.000 2.866 236 H HA 0.255 4.811 4.556 0.000 0.000 0.287 236 H C -0.205 175.110 175.328 -0.022 0.000 1.106 236 H CA -0.505 55.529 56.048 -0.023 0.000 1.396 236 H CB 0.813 30.553 29.762 -0.038 0.000 1.469 236 H HN 0.142 nan 8.280 nan 0.000 0.500 237 Q N 2.448 122.277 119.800 0.048 0.000 2.639 237 Q HA 0.026 4.366 4.340 0.000 0.000 0.301 237 Q C 0.368 176.381 176.000 0.021 0.000 1.029 237 Q CA 0.202 56.023 55.803 0.030 0.000 0.936 237 Q CB -0.028 28.715 28.738 0.009 0.000 1.354 237 Q HN 0.743 nan 8.270 nan 0.000 0.417 238 D N -0.980 119.434 120.400 0.023 0.000 2.475 238 D HA 0.046 4.686 4.640 0.000 0.000 0.306 238 D C 0.160 176.422 176.300 -0.064 0.000 1.304 238 D CA -0.226 53.758 54.000 -0.026 0.000 0.862 238 D CB -0.087 40.682 40.800 -0.052 0.000 1.306 238 D HN 0.224 nan 8.370 nan 0.000 0.494 239 I N -1.124 119.428 120.570 -0.029 0.000 2.466 239 I HA 0.485 4.655 4.170 0.000 0.000 0.289 239 I C -0.385 175.750 176.117 0.029 0.000 1.026 239 I CA -0.775 60.497 61.300 -0.047 0.000 1.078 239 I CB 2.146 40.087 38.000 -0.099 0.000 1.249 239 I HN -0.262 nan 8.210 nan 0.000 0.429 240 Q N 4.957 124.788 119.800 0.052 0.000 2.256 240 Q HA 0.676 5.016 4.340 0.000 0.000 0.232 240 Q C -0.956 175.109 176.000 0.108 0.000 0.965 240 Q CA -0.742 55.117 55.803 0.094 0.000 0.908 240 Q CB 2.421 31.238 28.738 0.131 0.000 1.209 240 Q HN 0.656 nan 8.270 nan 0.000 0.489 241 I N 1.308 121.947 120.570 0.116 0.000 2.499 241 I HA 0.303 4.473 4.170 0.000 0.000 0.288 241 I C -1.101 175.101 176.117 0.140 0.000 1.048 241 I CA -0.797 60.575 61.300 0.119 0.000 1.062 241 I CB 2.097 40.163 38.000 0.109 0.000 1.238 241 I HN 0.253 nan 8.210 nan 0.000 0.426 242 V N 6.777 126.790 119.914 0.164 0.000 2.325 242 V HA 0.193 4.313 4.120 0.000 0.000 0.280 242 V C -0.928 175.316 176.094 0.250 0.000 1.016 242 V CA -0.590 61.838 62.300 0.213 0.000 0.818 242 V CB 1.327 33.313 31.823 0.272 0.000 1.019 242 V HN 0.483 nan 8.190 nan 0.000 0.434 243 Y N 8.359 128.727 120.300 0.113 0.000 2.907 243 Y HA 0.434 4.984 4.550 0.000 0.000 0.332 243 Y C -2.203 173.787 175.900 0.149 0.000 1.211 243 Y CA -3.664 54.507 58.100 0.118 0.000 1.387 243 Y CB 0.901 39.412 38.460 0.085 0.000 1.396 243 Y HN 0.437 nan 8.280 nan 0.000 0.519 244 P HA 0.087 nan 4.420 nan 0.000 0.269 244 P C -0.546 176.979 177.300 0.375 0.000 1.263 244 P CA 0.614 63.943 63.100 0.383 0.000 0.813 244 P CB 1.579 33.517 31.700 0.398 0.000 0.868 245 V N 4.185 124.241 119.914 0.238 0.000 3.114 245 V HA 0.380 4.500 4.120 0.000 0.000 0.308 245 V C -1.269 174.910 176.094 0.142 0.000 1.168 245 V CA -0.789 61.625 62.300 0.191 0.000 1.015 245 V CB 2.497 34.317 31.823 -0.004 0.000 1.050 245 V HN 0.617 nan 8.190 nan 0.000 0.433 246 H N 6.143 125.258 119.070 0.075 0.000 2.632 246 H HA 0.450 5.006 4.556 0.000 0.000 0.258 246 H C -1.279 174.060 175.328 0.019 0.000 1.278 246 H CA -0.317 55.757 56.048 0.043 0.000 1.352 246 H CB 0.609 30.401 29.762 0.050 0.000 1.418 246 H HN 0.541 nan 8.280 nan 0.000 0.513 247 L N 3.673 124.783 121.223 -0.189 0.000 2.350 247 L HA 0.216 4.556 4.340 0.000 0.000 0.275 247 L C 0.755 177.476 176.870 -0.248 0.000 1.099 247 L CA -0.610 54.127 54.840 -0.171 0.000 0.808 247 L CB 0.851 42.811 42.059 -0.165 0.000 1.149 247 L HN 0.579 nan 8.230 nan 0.000 0.442 248 N N 3.640 122.271 118.700 -0.115 0.000 2.412 248 N HA -0.022 4.718 4.740 0.000 0.000 0.254 248 N C -1.841 173.612 175.510 -0.095 0.000 1.232 248 N CA -1.097 51.911 53.050 -0.069 0.000 0.880 248 N CB 0.397 38.881 38.487 -0.006 0.000 1.076 248 N HN 0.419 nan 8.380 nan 0.000 0.458 249 P HA -0.214 nan 4.420 nan 0.000 0.225 249 P C 0.501 177.768 177.300 -0.055 0.000 1.141 249 P CA 1.062 64.121 63.100 -0.069 0.000 0.774 249 P CB -0.007 31.670 31.700 -0.038 0.000 0.760 250 N N -1.454 117.216 118.700 -0.050 0.000 2.322 250 N HA -0.027 4.713 4.740 0.000 0.000 0.181 250 N C 1.160 176.624 175.510 -0.076 0.000 1.088 250 N CA 0.710 53.727 53.050 -0.055 0.000 0.885 250 N CB -0.251 38.211 38.487 -0.042 0.000 1.013 250 N HN 0.139 nan 8.380 nan 0.000 0.472 251 V N -0.596 119.280 119.914 -0.063 0.000 3.590 251 V HA 0.197 4.317 4.120 0.000 0.000 0.265 251 V C 1.800 177.874 176.094 -0.033 0.000 1.239 251 V CA -0.027 62.248 62.300 -0.042 0.000 1.117 251 V CB -0.688 31.177 31.823 0.070 0.000 0.818 251 V HN 0.182 nan 8.190 nan 0.000 0.451 252 R N 0.682 121.146 120.500 -0.060 0.000 2.514 252 R HA 0.141 4.481 4.340 0.000 0.000 0.216 252 R C 0.841 177.112 176.300 -0.048 0.000 1.295 252 R CA 0.758 56.824 56.100 -0.057 0.000 1.246 252 R CB -0.325 29.930 30.300 -0.075 0.000 1.057 252 R HN 0.521 nan 8.270 nan 0.000 0.490 253 E N 0.456 120.623 120.200 -0.055 0.000 2.940 253 E HA 0.053 4.403 4.350 0.000 0.000 0.203 253 E C -1.364 175.196 176.600 -0.067 0.000 0.995 253 E CA -0.152 56.211 56.400 -0.062 0.000 1.396 253 E CB -0.576 29.077 29.700 -0.079 0.000 1.310 253 E HN 0.222 nan 8.360 nan 0.000 0.613 254 P HA -0.005 nan 4.420 nan 0.000 0.236 254 P C 1.206 178.569 177.300 0.104 0.000 1.172 254 P CA 0.798 63.736 63.100 -0.271 0.000 0.759 254 P CB 0.391 31.477 31.700 -1.022 0.000 0.843 255 V N 0.124 120.145 119.914 0.177 0.000 2.784 255 V HA -0.003 4.117 4.120 0.000 0.000 0.231 255 V C 2.343 178.497 176.094 0.100 0.000 1.128 255 V CA 0.746 63.189 62.300 0.238 0.000 1.178 255 V CB -0.956 30.989 31.823 0.203 0.000 0.943 255 V HN 0.019 nan 8.190 nan 0.000 0.500 256 N N 0.967 119.677 118.700 0.015 0.000 2.182 256 N HA -0.276 4.464 4.740 0.000 0.000 0.192 256 N C 1.877 177.292 175.510 -0.159 0.000 1.007 256 N CA 1.810 54.811 53.050 -0.082 0.000 0.873 256 N CB -0.485 37.946 38.487 -0.094 0.000 0.998 256 N HN 0.410 nan 8.380 nan 0.000 0.436 257 R N 0.866 121.350 120.500 -0.027 0.000 2.185 257 R HA -0.120 4.220 4.340 0.000 0.000 0.247 257 R C 1.756 178.168 176.300 0.188 0.000 1.159 257 R CA 1.111 57.262 56.100 0.084 0.000 0.988 257 R CB -0.006 30.359 30.300 0.109 0.000 0.871 257 R HN 0.274 nan 8.270 nan 0.000 0.458 258 I N -0.193 120.453 120.570 0.126 0.000 3.098 258 I HA -0.091 4.079 4.170 0.000 0.000 0.241 258 I C 1.386 177.589 176.117 0.143 0.000 1.081 258 I CA 0.115 61.547 61.300 0.220 0.000 1.487 258 I CB -0.104 38.070 38.000 0.289 0.000 1.366 258 I HN 0.120 nan 8.210 nan 0.000 0.463 259 L N -0.233 121.032 121.223 0.070 0.000 2.592 259 L HA 0.434 4.775 4.340 0.000 0.000 0.227 259 L C 1.772 178.603 176.870 -0.065 0.000 1.127 259 L CA 0.620 55.488 54.840 0.045 0.000 0.884 259 L CB -1.465 40.650 42.059 0.093 0.000 1.065 259 L HN 0.075 nan 8.230 nan 0.000 0.457 260 G N -0.946 107.703 108.800 -0.252 0.000 2.534 260 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 260 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 260 G C 1.006 175.734 174.900 -0.286 0.000 1.128 260 G CA 0.327 45.250 45.100 -0.296 0.000 0.784 260 G HN 0.638 nan 8.290 nan 0.000 0.542 261 H N -0.354 118.738 119.070 0.037 0.000 2.538 261 H HA 0.319 4.875 4.556 0.000 0.000 0.286 261 H C -0.237 175.108 175.328 0.028 0.000 1.035 261 H CA -0.047 56.018 56.048 0.028 0.000 1.169 261 H CB 0.102 29.880 29.762 0.026 0.000 1.417 261 H HN 0.083 nan 8.280 nan 0.000 0.567 262 V N 0.814 120.775 119.914 0.079 0.000 2.656 262 V HA 0.163 4.283 4.120 0.000 0.000 0.307 262 V C 0.730 176.849 176.094 0.042 0.000 1.051 262 V CA -0.866 61.475 62.300 0.068 0.000 0.893 262 V CB 2.869 34.735 31.823 0.071 0.000 0.999 262 V HN 0.103 nan 8.190 nan 0.000 0.426 263 K N 1.587 122.013 120.400 0.043 0.000 2.404 263 K HA 0.177 4.497 4.320 0.000 0.000 0.194 263 K C 1.142 177.765 176.600 0.039 0.000 1.023 263 K CA 0.023 56.330 56.287 0.034 0.000 1.094 263 K CB 0.203 32.726 32.500 0.038 0.000 0.841 263 K HN 0.543 nan 8.250 nan 0.000 0.523 264 N N 0.555 119.285 118.700 0.049 0.000 2.336 264 N HA -0.031 4.709 4.740 0.000 0.000 0.177 264 N C 0.608 176.154 175.510 0.061 0.000 1.018 264 N CA 0.541 53.628 53.050 0.061 0.000 0.878 264 N CB 0.289 38.818 38.487 0.070 0.000 0.997 264 N HN -0.104 nan 8.380 nan 0.000 0.433 265 V N 1.852 121.799 119.914 0.054 0.000 3.003 265 V HA 0.201 4.321 4.120 0.000 0.000 0.305 265 V C 0.620 176.709 176.094 -0.007 0.000 1.078 265 V CA 0.105 62.438 62.300 0.056 0.000 1.083 265 V CB 1.371 33.238 31.823 0.074 0.000 1.039 265 V HN 0.095 nan 8.190 nan 0.000 0.481 266 I N 3.452 124.007 120.570 -0.025 0.000 2.850 266 I HA 0.204 4.374 4.170 0.000 0.000 0.282 266 I C -0.630 175.426 176.117 -0.101 0.000 1.629 266 I CA -0.231 60.962 61.300 -0.178 0.000 0.792 266 I CB 0.776 38.482 38.000 -0.490 0.000 1.776 266 I HN 0.418 nan 8.210 nan 0.000 0.578 267 L N 4.937 126.145 121.223 -0.026 0.000 2.628 267 L HA 0.172 4.512 4.340 0.000 0.000 0.274 267 L C 0.350 177.225 176.870 0.007 0.000 1.209 267 L CA 0.816 55.659 54.840 0.005 0.000 0.930 267 L CB -0.040 41.982 42.059 -0.062 0.000 1.183 267 L HN 0.495 nan 8.230 nan 0.000 0.492 268 I N -1.234 119.393 120.570 0.095 0.000 3.516 268 I HA 0.590 4.760 4.170 0.000 0.000 0.297 268 I C -0.738 175.470 176.117 0.152 0.000 1.139 268 I CA -1.105 60.273 61.300 0.131 0.000 1.020 268 I CB 1.788 39.936 38.000 0.247 0.000 1.341 268 I HN 0.186 nan 8.210 nan 0.000 0.490 269 D N 2.153 122.652 120.400 0.165 0.000 2.256 269 D HA 0.339 4.979 4.640 0.000 0.000 0.250 269 D C -2.431 173.993 176.300 0.206 0.000 1.093 269 D CA -1.142 52.959 54.000 0.167 0.000 0.882 269 D CB 1.080 41.966 40.800 0.143 0.000 1.185 269 D HN 0.314 nan 8.370 nan 0.000 0.437 270 P HA -0.088 nan 4.420 nan 0.000 0.253 270 P C 0.114 177.511 177.300 0.162 0.000 1.159 270 P CA 0.322 63.520 63.100 0.164 0.000 0.779 270 P CB 0.355 32.130 31.700 0.126 0.000 0.745 271 Q N 2.406 122.337 119.800 0.218 0.000 2.584 271 Q HA 0.133 4.473 4.340 0.000 0.000 0.218 271 Q C 0.529 176.654 176.000 0.209 0.000 1.079 271 Q CA 0.258 56.223 55.803 0.270 0.000 1.008 271 Q CB 0.487 29.501 28.738 0.460 0.000 1.267 271 Q HN 0.475 nan 8.270 nan 0.000 0.586 272 E N -0.372 119.971 120.200 0.238 0.000 2.250 272 E HA 0.044 4.394 4.350 0.000 0.000 0.265 272 E C 0.376 177.183 176.600 0.345 0.000 1.033 272 E CA -0.461 56.079 56.400 0.234 0.000 0.888 272 E CB 0.494 30.306 29.700 0.186 0.000 1.151 272 E HN 0.422 nan 8.360 nan 0.000 0.412 273 Y N 1.534 121.956 120.300 0.203 0.000 2.014 273 Y HA -0.310 4.240 4.550 0.000 0.000 0.272 273 Y C 2.031 178.098 175.900 0.278 0.000 1.164 273 Y CA 1.865 60.123 58.100 0.263 0.000 1.114 273 Y CB -0.556 38.059 38.460 0.258 0.000 0.961 273 Y HN 0.577 nan 8.280 nan 0.000 0.489 274 L N 0.446 121.764 121.223 0.159 0.000 2.021 274 L HA -0.195 4.145 4.340 0.000 0.000 0.215 274 L C -0.778 176.147 176.870 0.091 0.000 1.074 274 L CA 2.472 57.329 54.840 0.028 0.000 0.760 274 L CB -1.762 40.329 42.059 0.054 0.000 0.889 274 L HN 0.151 nan 8.230 nan 0.000 0.433 275 P HA -0.174 nan 4.420 nan 0.000 0.216 275 P C 1.683 179.193 177.300 0.350 0.000 1.153 275 P CA 1.238 64.494 63.100 0.261 0.000 0.844 275 P CB -0.232 31.635 31.700 0.278 0.000 0.787 276 F N 0.380 120.447 119.950 0.195 0.000 2.161 276 F HA -0.197 4.331 4.527 0.000 0.000 0.300 276 F C 1.955 177.812 175.800 0.096 0.000 1.089 276 F CA 1.302 59.403 58.000 0.168 0.000 1.282 276 F CB -0.905 38.214 39.000 0.198 0.000 1.010 276 F HN -0.303 nan 8.300 nan 0.000 0.485 277 V N -1.005 118.899 119.914 -0.016 0.000 2.407 277 V HA -0.319 3.801 4.120 0.000 0.000 0.248 277 V C 2.051 178.094 176.094 -0.085 0.000 1.055 277 V CA 1.949 64.157 62.300 -0.153 0.000 1.049 277 V CB -1.110 30.576 31.823 -0.228 0.000 0.662 277 V HN 0.656 nan 8.190 nan 0.000 0.455 278 W N 0.352 121.563 121.300 -0.149 0.000 2.358 278 W HA -0.063 4.597 4.660 0.000 0.000 0.303 278 W C 1.287 177.693 176.519 -0.189 0.000 1.208 278 W CA 1.065 58.333 57.345 -0.129 0.000 1.274 278 W CB -0.076 29.298 29.460 -0.143 0.000 1.138 278 W HN 0.081 nan 8.180 nan 0.000 0.515 282 H N -0.437 118.342 119.070 -0.485 0.000 2.755 282 H HA 0.644 5.200 4.556 0.000 0.000 0.273 282 H C 0.337 175.516 175.328 -0.247 0.000 1.055 282 H CA 0.440 56.209 56.048 -0.465 0.000 1.191 282 H CB 0.766 30.037 29.762 -0.819 0.000 1.536 282 H HN 0.269 nan 8.280 nan 0.000 0.529 283 A N -0.292 122.467 122.820 -0.101 0.000 2.304 283 A HA 0.206 4.526 4.320 0.000 0.000 0.271 283 A C 0.579 178.204 177.584 0.067 0.000 1.091 283 A CA -0.385 51.644 52.037 -0.013 0.000 0.812 283 A CB 0.301 19.269 19.000 -0.052 0.000 1.056 283 A HN 0.634 nan 8.150 nan 0.000 0.489 284 W N 1.379 122.659 121.300 -0.032 0.000 2.735 284 W HA 0.493 5.153 4.660 0.000 0.000 0.264 284 W C -0.442 176.155 176.519 0.129 0.000 1.233 284 W CA 0.283 57.636 57.345 0.012 0.000 1.408 284 W CB 0.268 29.689 29.460 -0.064 0.000 1.038 284 W HN 0.511 nan 8.180 nan 0.000 0.603 285 L N 1.048 122.206 121.223 -0.108 0.000 2.518 285 L HA 0.540 4.880 4.340 0.000 0.000 0.257 285 L C -1.446 175.362 176.870 -0.104 0.000 0.980 285 L CA -1.255 53.415 54.840 -0.285 0.000 0.837 285 L CB 1.793 43.605 42.059 -0.412 0.000 1.410 285 L HN -0.134 nan 8.230 nan 0.000 0.410 286 I N 4.297 124.789 120.570 -0.129 0.000 2.498 286 I HA 0.444 4.614 4.170 0.000 0.000 0.290 286 I C -1.109 174.959 176.117 -0.082 0.000 1.032 286 I CA -0.608 60.644 61.300 -0.080 0.000 1.073 286 I CB 1.995 39.952 38.000 -0.071 0.000 1.251 286 I HN 0.399 nan 8.210 nan 0.000 0.426 287 L N 5.591 126.765 121.223 -0.081 0.000 2.319 287 L HA 0.595 4.935 4.340 0.000 0.000 0.281 287 L C -0.245 176.544 176.870 -0.135 0.000 1.005 287 L CA -0.040 54.734 54.840 -0.110 0.000 0.828 287 L CB 1.853 43.835 42.059 -0.129 0.000 1.227 287 L HN 0.628 nan 8.230 nan 0.000 0.415 288 T N -0.306 114.178 114.554 -0.117 0.000 2.762 288 T HA 0.327 4.677 4.350 0.000 0.000 0.301 288 T C -1.039 173.576 174.700 -0.141 0.000 1.299 288 T CA -0.415 61.611 62.100 -0.123 0.000 1.005 288 T CB 1.722 70.561 68.868 -0.047 0.000 1.377 288 T HN 0.692 nan 8.240 nan 0.000 0.504 289 D N -0.079 120.203 120.400 -0.196 0.000 2.540 289 D HA 0.293 4.933 4.640 0.000 0.000 0.229 289 D C 0.352 176.509 176.300 -0.239 0.000 1.250 289 D CA -0.259 53.602 54.000 -0.232 0.000 0.817 289 D CB 0.340 40.950 40.800 -0.317 0.000 1.060 289 D HN 0.335 nan 8.370 nan 0.000 0.508 290 S N -0.746 114.875 115.700 -0.133 0.000 2.584 290 S HA 0.521 4.991 4.470 0.000 0.000 0.273 290 S C 1.331 175.946 174.600 0.025 0.000 1.311 290 S CA -0.088 58.118 58.200 0.010 0.000 1.034 290 S CB 1.305 64.544 63.200 0.063 0.000 0.939 290 S HN 0.282 nan 8.310 nan 0.000 0.513 291 G N 2.654 111.485 108.800 0.051 0.000 2.656 291 G HA2 0.175 4.136 3.960 0.000 0.000 0.211 291 G HA3 0.175 4.136 3.960 0.000 0.000 0.211 291 G C 1.206 176.092 174.900 -0.024 0.000 1.137 291 G CA 0.402 45.504 45.100 0.004 0.000 0.802 291 G HN 0.853 nan 8.290 nan 0.000 0.527 292 G N 1.231 110.037 108.800 0.011 0.000 2.421 292 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 292 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 292 G C 1.678 176.609 174.900 0.052 0.000 1.143 292 G CA 0.543 45.648 45.100 0.008 0.000 0.784 292 G HN 0.411 nan 8.290 nan 0.000 0.541 293 I N 0.236 120.860 120.570 0.089 0.000 2.394 293 I HA -0.174 3.996 4.170 0.000 0.000 0.251 293 I C 2.865 179.021 176.117 0.064 0.000 1.136 293 I CA 0.844 62.218 61.300 0.122 0.000 1.425 293 I CB -0.246 37.850 38.000 0.159 0.000 1.079 293 I HN 0.209 nan 8.210 nan 0.000 0.425 294 Q N 0.712 120.532 119.800 0.034 0.000 2.234 294 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 294 Q C 1.702 177.740 176.000 0.063 0.000 0.980 294 Q CA 1.419 57.243 55.803 0.035 0.000 0.869 294 Q CB -0.057 28.697 28.738 0.026 0.000 0.912 294 Q HN 0.586 nan 8.270 nan 0.000 0.436 295 E N -0.237 119.964 120.200 0.002 0.000 2.385 295 E HA -0.058 4.292 4.350 0.000 0.000 0.194 295 E C 1.245 177.897 176.600 0.087 0.000 1.013 295 E CA 0.313 56.719 56.400 0.011 0.000 0.866 295 E CB 0.361 29.944 29.700 -0.196 0.000 0.832 295 E HN 0.370 nan 8.360 nan 0.000 0.500 296 E N 0.880 121.129 120.200 0.081 0.000 2.083 296 E HA 0.065 4.415 4.350 0.000 0.000 0.193 296 E C 2.182 178.817 176.600 0.057 0.000 0.950 296 E CA 0.523 56.980 56.400 0.095 0.000 0.849 296 E CB -0.130 29.654 29.700 0.141 0.000 0.827 296 E HN 0.131 nan 8.360 nan 0.000 0.465 297 A N 2.724 125.564 122.820 0.033 0.000 1.915 297 A HA -0.179 4.141 4.320 0.000 0.000 0.220 297 A C -0.263 177.297 177.584 -0.041 0.000 1.198 297 A CA 2.002 54.027 52.037 -0.021 0.000 0.647 297 A CB -1.829 17.147 19.000 -0.039 0.000 0.825 297 A HN 0.210 nan 8.150 nan 0.000 0.456 298 P HA -0.070 nan 4.420 nan 0.000 0.223 298 P C 1.254 178.529 177.300 -0.041 0.000 1.144 298 P CA 1.521 64.592 63.100 -0.049 0.000 0.783 298 P CB -0.120 31.569 31.700 -0.019 0.000 0.771 299 S N -0.900 114.797 115.700 -0.006 0.000 2.496 299 S HA 0.135 4.605 4.470 0.000 0.000 0.224 299 S C 1.528 176.113 174.600 -0.025 0.000 0.996 299 S CA 0.360 58.561 58.200 0.003 0.000 0.927 299 S CB -0.426 62.797 63.200 0.038 0.000 0.774 299 S HN 0.154 nan 8.310 nan 0.000 0.524 300 L N 0.253 121.448 121.223 -0.047 0.000 2.728 300 L HA 0.314 4.654 4.340 0.000 0.000 0.238 300 L C 1.373 178.186 176.870 -0.095 0.000 1.143 300 L CA 0.177 54.974 54.840 -0.072 0.000 0.937 300 L CB -0.099 41.910 42.059 -0.084 0.000 1.225 300 L HN 0.378 nan 8.230 nan 0.000 0.507 301 G N 0.843 109.580 108.800 -0.105 0.000 2.198 301 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 301 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 301 G C 0.054 174.850 174.900 -0.174 0.000 1.025 301 G CA 0.073 45.090 45.100 -0.138 0.000 0.769 301 G HN 0.197 nan 8.290 nan 0.000 0.507 302 K N 1.264 121.562 120.400 -0.170 0.000 2.292 302 K HA 0.384 4.704 4.320 0.000 0.000 0.270 302 K C -2.099 174.346 176.600 -0.257 0.000 1.062 302 K CA -2.108 54.056 56.287 -0.206 0.000 0.916 302 K CB 2.022 34.429 32.500 -0.154 0.000 1.166 302 K HN 0.231 nan 8.250 nan 0.000 0.458 303 P HA 0.079 nan 4.420 nan 0.000 0.269 303 P C -0.365 176.777 177.300 -0.263 0.000 1.215 303 P CA -0.334 62.542 63.100 -0.372 0.000 0.780 303 P CB 0.766 32.122 31.700 -0.572 0.000 0.898 304 V N 2.974 122.776 119.914 -0.187 0.000 2.588 304 V HA 0.296 4.417 4.120 0.000 0.000 0.304 304 V C 0.275 176.302 176.094 -0.113 0.000 1.042 304 V CA -0.686 61.535 62.300 -0.132 0.000 0.877 304 V CB 1.778 33.554 31.823 -0.080 0.000 0.996 304 V HN 0.353 nan 8.190 nan 0.000 0.425 305 L N 5.254 126.414 121.223 -0.105 0.000 2.259 305 L HA 0.512 4.852 4.340 0.000 0.000 0.288 305 L C -0.026 176.801 176.870 -0.072 0.000 1.051 305 L CA -0.333 54.457 54.840 -0.083 0.000 0.824 305 L CB 1.325 43.338 42.059 -0.076 0.000 1.206 305 L HN 0.408 nan 8.230 nan 0.000 0.429 309 D N 0.222 120.620 120.400 -0.002 0.000 2.380 309 D HA 0.086 4.726 4.640 0.000 0.000 0.212 309 D C -0.019 176.286 176.300 0.008 0.000 1.021 309 D CA 1.125 55.127 54.000 0.002 0.000 0.884 309 D CB 0.890 41.694 40.800 0.006 0.000 1.001 309 D HN 0.334 nan 8.370 nan 0.000 0.506 310 T N -0.630 113.932 114.554 0.013 0.000 2.924 310 T HA 0.523 4.873 4.350 0.000 0.000 0.291 310 T C -0.264 174.448 174.700 0.019 0.000 1.045 310 T CA -0.589 61.523 62.100 0.018 0.000 1.015 310 T CB 2.783 71.667 68.868 0.027 0.000 1.103 310 T HN -0.175 nan 8.240 nan 0.000 0.496 311 T N 0.712 115.279 114.554 0.022 0.000 3.012 311 T HA 0.284 4.634 4.350 0.000 0.000 0.330 311 T C -0.245 174.472 174.700 0.029 0.000 1.321 311 T CA -0.707 61.408 62.100 0.025 0.000 1.067 311 T CB 1.410 70.292 68.868 0.024 0.000 1.235 311 T HN 0.650 nan 8.240 nan 0.000 0.479 312 E N 3.176 123.393 120.200 0.030 0.000 2.437 312 E HA 0.136 4.486 4.350 0.000 0.000 0.189 312 E C 0.396 177.022 176.600 0.043 0.000 1.054 312 E CA -0.216 56.201 56.400 0.028 0.000 0.874 312 E CB 0.210 29.920 29.700 0.017 0.000 1.011 312 E HN 0.494 nan 8.360 nan 0.000 0.474 313 R N 1.632 122.169 120.500 0.062 0.000 2.886 313 R HA 0.197 4.537 4.340 0.000 0.000 0.306 313 R C -1.841 174.536 176.300 0.128 0.000 1.300 313 R CA -1.240 54.938 56.100 0.130 0.000 1.441 313 R CB 0.830 31.200 30.300 0.116 0.000 1.328 313 R HN 0.031 nan 8.270 nan 0.000 0.629 314 P HA -0.174 nan 4.420 nan 0.000 0.220 314 P C 0.139 177.456 177.300 0.028 0.000 1.148 314 P CA 1.224 64.350 63.100 0.044 0.000 0.803 314 P CB 0.504 32.219 31.700 0.026 0.000 0.782 315 E N 0.786 121.004 120.200 0.030 0.000 2.209 315 E HA -0.122 4.228 4.350 0.000 0.000 0.196 315 E C 2.263 178.806 176.600 -0.096 0.000 0.993 315 E CA 1.447 57.804 56.400 -0.073 0.000 0.819 315 E CB -0.950 28.639 29.700 -0.187 0.000 0.745 315 E HN 0.281 nan 8.360 nan 0.000 0.477 316 A N 0.532 123.365 122.820 0.021 0.000 1.969 316 A HA -0.087 4.233 4.320 0.000 0.000 0.218 316 A C 2.369 179.952 177.584 -0.001 0.000 1.169 316 A CA 1.010 53.075 52.037 0.047 0.000 0.635 316 A CB -0.289 18.812 19.000 0.169 0.000 0.810 316 A HN 0.169 nan 8.150 nan 0.000 0.445 317 V N -0.989 118.924 119.914 -0.001 0.000 2.379 317 V HA -0.139 3.981 4.120 0.000 0.000 0.243 317 V C 2.660 178.736 176.094 -0.029 0.000 1.035 317 V CA 2.215 64.506 62.300 -0.016 0.000 1.035 317 V CB -1.067 30.751 31.823 -0.008 0.000 0.673 317 V HN 0.530 nan 8.190 nan 0.000 0.457 318 T N 0.832 115.368 114.554 -0.031 0.000 2.759 318 T HA -0.186 4.164 4.350 0.000 0.000 0.269 318 T C 1.945 176.618 174.700 -0.045 0.000 1.042 318 T CA 1.733 63.812 62.100 -0.037 0.000 1.140 318 T CB -0.371 68.473 68.868 -0.041 0.000 0.864 318 T HN 0.540 nan 8.240 nan 0.000 0.455 319 A N 0.249 123.033 122.820 -0.060 0.000 2.066 319 A HA 0.411 4.731 4.320 0.000 0.000 0.218 319 A C 2.039 179.593 177.584 -0.050 0.000 1.157 319 A CA 1.283 53.285 52.037 -0.059 0.000 0.670 319 A CB -0.797 18.151 19.000 -0.087 0.000 0.804 319 A HN 0.837 nan 8.150 nan 0.000 0.453 320 G N -1.565 107.203 108.800 -0.053 0.000 2.132 320 G HA2 -0.287 3.673 3.960 0.000 0.000 0.234 320 G HA3 -0.287 3.673 3.960 0.000 0.000 0.234 320 G C 0.886 175.734 174.900 -0.087 0.000 0.989 320 G CA 1.371 46.433 45.100 -0.063 0.000 0.676 320 G HN 1.326 nan 8.290 nan 0.000 0.522 321 T N -3.376 111.131 114.554 -0.080 0.000 3.057 321 T HA 0.573 4.923 4.350 0.000 0.000 0.254 321 T C 0.759 175.402 174.700 -0.094 0.000 1.094 321 T CA 0.830 62.872 62.100 -0.097 0.000 1.088 321 T CB 0.911 69.741 68.868 -0.064 0.000 0.934 321 T HN 0.857 nan 8.240 nan 0.000 0.497 322 V N 0.443 120.317 119.914 -0.067 0.000 3.078 322 V HA 0.653 4.773 4.120 0.000 0.000 0.311 322 V C -1.177 174.883 176.094 -0.056 0.000 1.138 322 V CA -1.303 60.961 62.300 -0.060 0.000 1.007 322 V CB 2.569 34.379 31.823 -0.021 0.000 1.045 322 V HN 0.263 nan 8.190 nan 0.000 0.432 323 R N 2.715 123.180 120.500 -0.058 0.000 2.574 323 R HA 0.595 4.935 4.340 0.000 0.000 0.288 323 R C -1.537 174.741 176.300 -0.038 0.000 1.004 323 R CA -0.733 55.340 56.100 -0.046 0.000 0.895 323 R CB 2.002 32.271 30.300 -0.051 0.000 1.191 323 R HN 0.540 nan 8.270 nan 0.000 0.444 324 L N 3.861 125.068 121.223 -0.026 0.000 2.313 324 L HA 0.197 4.537 4.340 0.000 0.000 0.282 324 L C 1.237 178.094 176.870 -0.021 0.000 1.092 324 L CA -0.316 54.510 54.840 -0.022 0.000 0.831 324 L CB 1.087 43.138 42.059 -0.013 0.000 1.159 324 L HN 0.572 nan 8.230 nan 0.000 0.442 325 V N -0.288 119.611 119.914 -0.026 0.000 3.477 325 V HA 0.475 4.595 4.120 0.000 0.000 0.297 325 V C 0.968 177.050 176.094 -0.019 0.000 1.433 325 V CA 0.106 62.394 62.300 -0.021 0.000 1.052 325 V CB -0.558 31.250 31.823 -0.024 0.000 0.895 325 V HN 1.023 nan 8.190 nan 0.000 0.438 326 G N 2.081 110.867 108.800 -0.022 0.000 2.740 326 G HA2 -0.264 3.696 3.960 0.000 0.000 0.250 326 G HA3 -0.264 3.696 3.960 0.000 0.000 0.250 326 G C 0.428 175.310 174.900 -0.030 0.000 1.358 326 G CA 0.517 45.605 45.100 -0.020 0.000 0.897 326 G HN 1.397 nan 8.290 nan 0.000 0.567 327 T N -2.379 112.158 114.554 -0.028 0.000 3.273 327 T HA 0.367 4.717 4.350 0.000 0.000 0.254 327 T C 0.232 174.917 174.700 -0.025 0.000 1.002 327 T CA 0.780 62.857 62.100 -0.039 0.000 0.913 327 T CB 0.291 69.135 68.868 -0.039 0.000 1.056 327 T HN 0.673 nan 8.240 nan 0.000 0.576 328 D N 2.167 122.560 120.400 -0.012 0.000 2.317 328 D HA 0.141 4.781 4.640 0.000 0.000 0.234 328 D C 1.332 177.637 176.300 0.010 0.000 1.112 328 D CA -0.432 53.569 54.000 0.002 0.000 0.840 328 D CB 1.554 42.358 40.800 0.008 0.000 1.078 328 D HN 0.435 nan 8.370 nan 0.000 0.486 329 K N 3.144 123.557 120.400 0.022 0.000 2.089 329 K HA -0.272 4.048 4.320 0.000 0.000 0.210 329 K C 1.400 178.027 176.600 0.046 0.000 1.048 329 K CA 1.331 57.644 56.287 0.043 0.000 0.926 329 K CB -0.041 32.507 32.500 0.080 0.000 0.714 329 K HN 0.438 nan 8.250 nan 0.000 0.448 330 Q N 0.361 120.186 119.800 0.042 0.000 2.119 330 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 330 Q C 2.255 178.275 176.000 0.032 0.000 0.972 330 Q CA 1.216 57.043 55.803 0.040 0.000 0.847 330 Q CB 0.036 28.796 28.738 0.037 0.000 0.903 330 Q HN 0.399 nan 8.270 nan 0.000 0.433 331 R N -0.006 120.507 120.500 0.023 0.000 2.189 331 R HA -0.031 4.309 4.340 0.000 0.000 0.223 331 R C 2.034 178.342 176.300 0.014 0.000 1.092 331 R CA 0.713 56.822 56.100 0.016 0.000 0.989 331 R CB 0.012 30.316 30.300 0.007 0.000 0.876 331 R HN 0.286 nan 8.270 nan 0.000 0.457 332 I N -0.500 120.080 120.570 0.016 0.000 2.260 332 I HA -0.187 3.983 4.170 0.000 0.000 0.237 332 I C 2.150 178.288 176.117 0.035 0.000 1.075 332 I CA 0.774 62.083 61.300 0.014 0.000 1.376 332 I CB -0.371 37.632 38.000 0.005 0.000 1.107 332 I HN -0.102 nan 8.210 nan 0.000 0.420 333 V N 1.129 121.073 119.914 0.050 0.000 2.324 333 V HA -0.339 3.781 4.120 0.000 0.000 0.250 333 V C 2.466 178.606 176.094 0.076 0.000 1.060 333 V CA 2.222 64.566 62.300 0.073 0.000 1.042 333 V CB -0.805 31.066 31.823 0.080 0.000 0.650 333 V HN 0.487 nan 8.190 nan 0.000 0.450 334 E N -0.121 120.114 120.200 0.059 0.000 2.023 334 E HA -0.249 4.101 4.350 0.000 0.000 0.196 334 E C 2.343 178.977 176.600 0.057 0.000 1.003 334 E CA 1.426 57.860 56.400 0.057 0.000 0.809 334 E CB -0.107 29.618 29.700 0.042 0.000 0.755 334 E HN 0.552 nan 8.360 nan 0.000 0.449 335 E N 0.059 120.284 120.200 0.043 0.000 2.153 335 E HA -0.150 4.200 4.350 0.000 0.000 0.194 335 E C 2.201 178.835 176.600 0.057 0.000 0.988 335 E CA 0.865 57.287 56.400 0.037 0.000 0.811 335 E CB 0.067 29.775 29.700 0.012 0.000 0.746 335 E HN 0.212 nan 8.360 nan 0.000 0.466 336 V N 1.008 120.963 119.914 0.069 0.000 2.358 336 V HA -0.216 3.904 4.120 0.000 0.000 0.246 336 V C 2.352 178.515 176.094 0.115 0.000 1.047 336 V CA 2.041 64.405 62.300 0.107 0.000 1.035 336 V CB -0.824 31.057 31.823 0.097 0.000 0.658 336 V HN 0.266 nan 8.190 nan 0.000 0.452 337 T N 0.043 114.651 114.554 0.090 0.000 2.708 337 T HA -0.245 4.105 4.350 0.000 0.000 0.266 337 T C 2.012 176.769 174.700 0.095 0.000 1.037 337 T CA 1.828 63.984 62.100 0.093 0.000 1.146 337 T CB -0.320 68.635 68.868 0.145 0.000 0.865 337 T HN 0.416 nan 8.240 nan 0.000 0.435 338 R N 0.752 121.306 120.500 0.090 0.000 2.103 338 R HA -0.051 4.289 4.340 0.000 0.000 0.242 338 R C 2.275 178.641 176.300 0.110 0.000 1.142 338 R CA 1.336 57.486 56.100 0.083 0.000 0.960 338 R CB -0.454 29.884 30.300 0.062 0.000 0.858 338 R HN 0.374 nan 8.270 nan 0.000 0.439 339 L N 0.248 121.562 121.223 0.152 0.000 2.179 339 L HA -0.081 4.259 4.340 0.000 0.000 0.208 339 L C 2.335 179.408 176.870 0.338 0.000 1.096 339 L CA 0.559 55.542 54.840 0.239 0.000 0.779 339 L CB -0.194 42.003 42.059 0.230 0.000 0.922 339 L HN 0.259 nan 8.230 nan 0.000 0.443 340 L N -0.156 121.236 121.223 0.281 0.000 2.046 340 L HA -0.237 4.103 4.340 0.000 0.000 0.208 340 L C 2.664 179.552 176.870 0.031 0.000 1.077 340 L CA 1.413 56.301 54.840 0.080 0.000 0.747 340 L CB -0.335 41.634 42.059 -0.150 0.000 0.896 340 L HN 0.228 nan 8.230 nan 0.000 0.432 341 K N -0.201 120.237 120.400 0.063 0.000 1.975 341 K HA -0.147 4.173 4.320 0.000 0.000 0.210 341 K C 0.667 177.302 176.600 0.058 0.000 1.041 341 K CA 1.008 57.325 56.287 0.050 0.000 0.942 341 K CB -0.004 32.531 32.500 0.059 0.000 0.729 341 K HN 0.003 nan 8.250 nan 0.000 0.439 342 D N 1.453 121.900 120.400 0.078 0.000 2.435 342 D HA -0.039 4.601 4.640 0.000 0.000 0.230 342 D C 0.477 176.845 176.300 0.114 0.000 1.215 342 D CA 0.274 54.321 54.000 0.077 0.000 0.947 342 D CB 0.999 41.839 40.800 0.067 0.000 1.048 342 D HN 0.286 nan 8.370 nan 0.000 0.512 343 E N 3.088 123.345 120.200 0.095 0.000 2.204 343 E HA -0.195 4.155 4.350 0.000 0.000 0.195 343 E C 0.926 177.613 176.600 0.145 0.000 0.990 343 E CA 0.740 57.211 56.400 0.118 0.000 0.821 343 E CB 0.292 30.024 29.700 0.053 0.000 0.750 343 E HN 0.362 nan 8.360 nan 0.000 0.477 344 N N 0.726 119.483 118.700 0.096 0.000 2.171 344 N HA -0.147 4.593 4.740 0.000 0.000 0.184 344 N C 1.572 177.127 175.510 0.075 0.000 1.021 344 N CA 0.938 54.033 53.050 0.075 0.000 0.854 344 N CB -0.162 38.352 38.487 0.045 0.000 0.994 344 N HN 0.309 nan 8.380 nan 0.000 0.426 345 E N -0.169 120.079 120.200 0.080 0.000 2.150 345 E HA -0.174 4.176 4.350 0.000 0.000 0.193 345 E C 1.695 178.326 176.600 0.052 0.000 0.985 345 E CA 0.499 56.930 56.400 0.051 0.000 0.814 345 E CB -0.038 29.691 29.700 0.049 0.000 0.752 345 E HN 0.364 nan 8.360 nan 0.000 0.466 346 Y N 1.211 121.506 120.300 -0.009 0.000 2.145 346 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 346 Y C 2.247 178.107 175.900 -0.066 0.000 1.145 346 Y CA 1.621 59.694 58.100 -0.046 0.000 1.148 346 Y CB -0.009 38.465 38.460 0.023 0.000 0.981 346 Y HN -0.004 nan 8.280 nan 0.000 0.507 347 Q N 0.976 120.867 119.800 0.151 0.000 2.135 347 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 347 Q C 1.347 177.298 176.000 -0.081 0.000 0.981 347 Q CA 0.976 56.805 55.803 0.042 0.000 0.856 347 Q CB -1.027 27.761 28.738 0.083 0.000 0.902 347 Q HN 0.526 nan 8.270 nan 0.000 0.425 351 R N 1.577 121.947 120.500 -0.218 0.000 2.254 351 R HA 0.478 4.818 4.340 0.000 0.000 0.195 351 R C 1.005 177.094 176.300 -0.352 0.000 0.957 351 R CA 0.586 56.545 56.100 -0.235 0.000 1.024 351 R CB 0.043 30.245 30.300 -0.164 0.000 0.952 351 R HN 0.393 nan 8.270 nan 0.000 0.484 352 A N 1.623 124.285 122.820 -0.262 0.000 2.555 352 A HA -0.012 4.308 4.320 0.000 0.000 0.233 352 A C -0.687 176.723 177.584 -0.289 0.000 1.060 352 A CA 0.163 52.067 52.037 -0.222 0.000 0.759 352 A CB -0.044 18.875 19.000 -0.135 0.000 0.995 352 A HN 0.281 nan 8.150 nan 0.000 0.506 353 H N 1.091 120.122 119.070 -0.065 0.000 2.525 353 H HA 0.227 4.783 4.556 0.000 0.000 0.339 353 H C 0.510 175.798 175.328 -0.067 0.000 1.109 353 H CA -0.302 55.711 56.048 -0.058 0.000 1.352 353 H CB 0.575 30.307 29.762 -0.051 0.000 1.461 353 H HN 0.712 nan 8.280 nan 0.000 0.533 354 N N 3.704 122.442 118.700 0.064 0.000 2.440 354 N HA -0.028 4.712 4.740 0.000 0.000 0.265 354 N C -1.680 173.808 175.510 -0.037 0.000 1.239 354 N CA -1.244 51.822 53.050 0.027 0.000 0.909 354 N CB 0.741 39.272 38.487 0.073 0.000 1.066 354 N HN 0.537 nan 8.380 nan 0.000 0.474 355 P HA 0.054 nan 4.420 nan 0.000 0.255 355 P C -0.050 177.026 177.300 -0.374 0.000 1.248 355 P CA 0.460 63.372 63.100 -0.314 0.000 0.807 355 P CB 0.096 31.537 31.700 -0.431 0.000 1.150 356 Y N 0.794 121.106 120.300 0.020 0.000 2.461 356 Y HA 0.479 5.029 4.550 0.000 0.000 0.277 356 Y C 1.539 177.452 175.900 0.023 0.000 1.182 356 Y CA 0.493 58.605 58.100 0.020 0.000 1.276 356 Y CB -0.006 38.467 38.460 0.021 0.000 1.087 356 Y HN 0.033 nan 8.280 nan 0.000 0.519 357 G N 0.252 109.120 108.800 0.113 0.000 2.335 357 G HA2 -0.011 3.949 3.960 0.000 0.000 0.592 357 G HA3 -0.011 3.949 3.960 0.000 0.000 0.592 357 G C -0.933 174.010 174.900 0.071 0.000 1.442 357 G CA -0.466 44.686 45.100 0.087 0.000 0.976 357 G HN 0.146 nan 8.290 nan 0.000 0.652 358 D N -1.009 119.422 120.400 0.052 0.000 2.342 358 D HA 0.428 5.068 4.640 0.000 0.000 0.221 358 D C 1.634 177.966 176.300 0.053 0.000 1.101 358 D CA 0.761 54.789 54.000 0.047 0.000 0.837 358 D CB 0.172 40.991 40.800 0.032 0.000 0.938 358 D HN 2.115 nan 8.370 nan 0.000 0.508 359 G N 0.218 109.054 108.800 0.061 0.000 2.132 359 G HA2 -0.286 3.674 3.960 0.000 0.000 0.228 359 G HA3 -0.286 3.674 3.960 0.000 0.000 0.228 359 G C 0.205 175.137 174.900 0.054 0.000 1.000 359 G CA -0.103 45.037 45.100 0.067 0.000 0.693 359 G HN 0.419 nan 8.290 nan 0.000 0.515 360 Q N -0.932 118.889 119.800 0.035 0.000 2.563 360 Q HA 0.584 4.924 4.340 0.000 0.000 0.367 360 Q C 1.508 177.502 176.000 -0.009 0.000 0.845 360 Q CA 0.312 56.125 55.803 0.017 0.000 1.077 360 Q CB 0.827 29.576 28.738 0.018 0.000 1.409 360 Q HN 0.558 nan 8.270 nan 0.000 0.396 361 A N -0.484 122.325 122.820 -0.018 0.000 1.874 361 A HA -0.087 4.233 4.320 0.000 0.000 0.214 361 A C 1.955 179.465 177.584 -0.124 0.000 1.189 361 A CA 0.909 52.914 52.037 -0.054 0.000 0.615 361 A CB -0.461 18.518 19.000 -0.035 0.000 0.830 361 A HN 0.628 nan 8.150 nan 0.000 0.443 362 C N -0.701 118.529 119.300 -0.116 0.000 2.396 362 C HA -0.115 4.345 4.460 0.000 0.000 0.277 362 C C 3.248 178.141 174.990 -0.162 0.000 1.231 362 C CA 1.551 60.473 59.018 -0.161 0.000 1.775 362 C CB -1.302 26.372 27.740 -0.111 0.000 2.036 362 C HN 0.655 nan 8.230 nan 0.000 0.484 363 S N -0.177 115.463 115.700 -0.099 0.000 2.371 363 S HA -0.079 4.391 4.470 0.000 0.000 0.224 363 S C 2.080 176.613 174.600 -0.112 0.000 1.029 363 S CA 0.983 59.135 58.200 -0.081 0.000 0.978 363 S CB -0.236 62.943 63.200 -0.035 0.000 0.833 363 S HN 0.614 nan 8.310 nan 0.000 0.466 364 R N 0.238 120.668 120.500 -0.116 0.000 2.189 364 R HA 0.117 4.457 4.340 0.000 0.000 0.218 364 R C 2.105 178.262 176.300 -0.238 0.000 1.074 364 R CA 1.048 57.076 56.100 -0.121 0.000 0.991 364 R CB -0.313 29.949 30.300 -0.063 0.000 0.883 364 R HN 0.476 nan 8.270 nan 0.000 0.457 365 I N 0.870 121.217 120.570 -0.372 0.000 2.193 365 I HA -0.267 3.903 4.170 0.000 0.000 0.240 365 I C 2.201 178.016 176.117 -0.502 0.000 1.084 365 I CA 1.252 62.123 61.300 -0.714 0.000 1.365 365 I CB -0.281 37.195 38.000 -0.874 0.000 1.064 365 I HN 0.114 nan 8.210 nan 0.000 0.410 366 L N 0.212 121.235 121.223 -0.334 0.000 2.079 366 L HA -0.216 4.124 4.340 0.000 0.000 0.210 366 L C 2.511 179.318 176.870 -0.105 0.000 1.081 366 L CA 1.214 55.944 54.840 -0.183 0.000 0.752 366 L CB -0.763 41.255 42.059 -0.068 0.000 0.896 366 L HN 0.293 nan 8.230 nan 0.000 0.433 367 E N 0.255 120.366 120.200 -0.149 0.000 2.208 367 E HA -0.107 4.244 4.350 0.000 0.000 0.193 367 E C 2.220 178.722 176.600 -0.163 0.000 0.988 367 E CA 1.201 57.519 56.400 -0.137 0.000 0.828 367 E CB 0.009 29.647 29.700 -0.103 0.000 0.763 367 E HN 0.456 nan 8.360 nan 0.000 0.478 368 A N 0.409 123.084 122.820 -0.242 0.000 2.021 368 A HA 0.021 4.341 4.320 0.000 0.000 0.216 368 A C 2.226 179.716 177.584 -0.157 0.000 1.163 368 A CA 0.318 52.132 52.037 -0.370 0.000 0.676 368 A CB -0.328 18.183 19.000 -0.814 0.000 0.818 368 A HN 0.167 nan 8.150 nan 0.000 0.453 369 L N -0.807 120.370 121.223 -0.078 0.000 2.217 369 L HA -0.141 4.199 4.340 0.000 0.000 0.211 369 L C 2.392 179.309 176.870 0.078 0.000 1.107 369 L CA 1.204 56.068 54.840 0.041 0.000 0.783 369 L CB -0.244 41.813 42.059 -0.002 0.000 0.919 369 L HN 0.399 nan 8.230 nan 0.000 0.442 370 K N -0.122 120.227 120.400 -0.084 0.000 2.029 370 K HA -0.021 4.299 4.320 0.000 0.000 0.205 370 K C 1.656 178.225 176.600 -0.052 0.000 1.042 370 K CA 1.083 57.213 56.287 -0.263 0.000 0.949 370 K CB -0.146 32.020 32.500 -0.557 0.000 0.740 370 K HN 0.316 nan 8.250 nan 0.000 0.442 371 N N 0.773 119.446 118.700 -0.045 0.000 2.453 371 N HA -0.065 4.675 4.740 0.000 0.000 0.183 371 N C -0.243 175.314 175.510 0.078 0.000 1.041 371 N CA 0.466 53.526 53.050 0.017 0.000 0.900 371 N CB 0.038 38.529 38.487 0.007 0.000 0.961 371 N HN 0.185 nan 8.380 nan 0.000 0.443 372 N N -0.229 118.539 118.700 0.114 0.000 2.312 372 N HA 0.447 5.187 4.740 0.000 0.000 0.296 372 N C -0.782 174.884 175.510 0.260 0.000 1.193 372 N CA -0.567 52.589 53.050 0.178 0.000 0.773 372 N CB 1.804 40.425 38.487 0.223 0.000 1.435 372 N HN -0.126 nan 8.380 nan 0.000 0.484 373 R N 0.000 120.610 120.500 0.183 0.000 2.786 373 R HA 0.000 4.340 4.340 0.000 0.000 0.208 373 R CA 0.000 56.227 56.100 0.211 0.000 0.921 373 R CB 0.000 30.406 30.300 0.177 0.000 0.687 373 R HN 0.000 nan 8.270 nan 0.000 0.535