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 1nnl_1_A DATA FIRST_RESID 5 DATA SEQUENCE SELRKLFYSA DAVCFDVDST VIREEGIDEL AKICGVEDAV XXXXXXXXXX DATA SEQUENCE XXPFKAALTE RLALIQPSRE QVQRLIAEQP PHLTPGIREL VSRLQERNVQ DATA SEQUENCE VFLISGGFRS IVEHVASKLN IPATNVFANR LKFYFNGEYA GFDETQPTAE DATA SEQUENCE SGGKGKVIKL LKEKFHFKKI IMIGDGATDM EACPPADAFI GFGGNVIRQQ DATA SEQUENCE VKDNAKWYIT DFVELLG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.606 174.600 0.011 0.000 1.055 5 S CA 0.000 58.202 58.200 0.002 0.000 1.107 5 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 6 E N 1.936 122.182 120.200 0.077 0.000 2.051 6 E HA 0.006 4.361 4.350 0.009 0.000 0.192 6 E C 1.874 178.444 176.600 -0.050 0.000 0.991 6 E CA 1.702 58.172 56.400 0.117 0.000 0.799 6 E CB -0.417 29.469 29.700 0.311 0.000 0.748 6 E HN 0.492 nan 8.360 nan 0.000 0.449 7 L N 0.804 122.008 121.223 -0.032 0.000 2.012 7 L HA -0.154 4.192 4.340 0.009 0.000 0.210 7 L C 2.131 178.878 176.870 -0.205 0.000 1.073 7 L CA 1.910 56.563 54.840 -0.310 0.000 0.748 7 L CB -0.369 41.688 42.059 -0.003 0.000 0.891 7 L HN 0.022 nan 8.230 nan 0.000 0.431 8 R N -0.450 120.014 120.500 -0.059 0.000 2.096 8 R HA -0.186 4.160 4.340 0.009 0.000 0.235 8 R C 2.369 178.681 176.300 0.020 0.000 1.127 8 R CA 1.547 57.663 56.100 0.026 0.000 0.968 8 R CB -0.400 29.846 30.300 -0.090 0.000 0.861 8 R HN 0.422 nan 8.270 nan 0.000 0.440 9 K N 0.961 121.323 120.400 -0.064 0.000 2.057 9 K HA -0.170 4.156 4.320 0.009 0.000 0.207 9 K C 2.063 178.648 176.600 -0.025 0.000 1.049 9 K CA 1.129 57.389 56.287 -0.045 0.000 0.931 9 K CB -0.084 32.393 32.500 -0.038 0.000 0.714 9 K HN 0.039 nan 8.250 nan 0.000 0.440 10 L N 0.658 121.801 121.223 -0.133 0.000 2.005 10 L HA -0.109 4.236 4.340 0.009 0.000 0.207 10 L C 2.111 178.925 176.870 -0.093 0.000 1.072 10 L CA 1.629 56.351 54.840 -0.196 0.000 0.744 10 L CB -0.820 40.905 42.059 -0.557 0.000 0.895 10 L HN 0.222 nan 8.230 nan 0.000 0.433 11 F N -0.572 119.267 119.950 -0.185 0.000 2.091 11 F HA -0.306 4.224 4.527 0.006 0.000 0.299 11 F C 2.059 177.852 175.800 -0.012 0.000 1.103 11 F CA 1.803 59.747 58.000 -0.095 0.000 1.228 11 F CB -0.645 38.347 39.000 -0.013 0.000 0.984 11 F HN 0.176 nan 8.300 nan 0.000 0.477 12 Y N 0.153 120.350 120.300 -0.171 0.000 2.571 12 Y HA -0.072 4.486 4.550 0.014 0.000 0.294 12 Y C 2.747 178.526 175.900 -0.203 0.000 1.141 12 Y CA 0.960 58.927 58.100 -0.221 0.000 1.308 12 Y CB -0.974 37.446 38.460 -0.066 0.000 1.002 12 Y HN 0.223 nan 8.280 nan 0.000 0.551 13 S N -0.901 114.774 115.700 -0.042 0.000 2.562 13 S HA 0.291 4.766 4.470 0.009 0.000 0.221 13 S C 1.101 175.633 174.600 -0.112 0.000 0.975 13 S CA -0.045 58.122 58.200 -0.054 0.000 0.918 13 S CB -0.402 62.780 63.200 -0.029 0.000 0.772 13 S HN 0.183 nan 8.310 nan 0.000 0.531 14 A N 2.517 125.209 122.820 -0.213 0.000 2.440 14 A HA 0.434 4.759 4.320 0.009 0.000 0.251 14 A C 0.915 178.357 177.584 -0.235 0.000 1.089 14 A CA -0.055 51.840 52.037 -0.236 0.000 0.779 14 A CB 0.291 19.086 19.000 -0.342 0.000 1.022 14 A HN 0.502 nan 8.150 nan 0.000 0.492 15 D N 0.456 120.753 120.400 -0.171 0.000 2.379 15 D HA 0.385 5.030 4.640 0.009 0.000 0.208 15 D C 0.213 176.324 176.300 -0.316 0.000 1.065 15 D CA 0.828 54.742 54.000 -0.142 0.000 0.848 15 D CB 0.226 41.051 40.800 0.041 0.000 0.949 15 D HN 0.659 nan 8.370 nan 0.000 0.509 16 A N 0.063 122.623 122.820 -0.434 0.000 2.488 16 A HA 0.604 4.929 4.320 0.009 0.000 0.298 16 A C -1.543 175.834 177.584 -0.344 0.000 1.044 16 A CA -0.681 51.017 52.037 -0.566 0.000 0.693 16 A CB 2.109 20.360 19.000 -1.248 0.000 1.272 16 A HN -0.009 nan 8.150 nan 0.000 0.402 17 V N 1.130 120.898 119.914 -0.244 0.000 2.483 17 V HA 0.396 4.521 4.120 0.009 0.000 0.297 17 V C -0.545 175.451 176.094 -0.164 0.000 1.027 17 V CA -0.570 61.567 62.300 -0.272 0.000 0.855 17 V CB 1.417 33.019 31.823 -0.368 0.000 0.995 17 V HN 1.023 nan 8.190 nan 0.000 0.424 18 C N 5.525 124.716 119.300 -0.182 0.000 2.303 18 C HA 0.685 5.150 4.460 0.009 0.000 0.326 18 C C -0.203 174.704 174.990 -0.139 0.000 1.285 18 C CA -0.810 58.197 59.018 -0.018 0.000 1.675 18 C CB -0.192 27.545 27.740 -0.005 0.000 2.289 18 C HN 0.686 nan 8.230 nan 0.000 0.512 19 F N 1.756 121.757 119.950 0.085 0.000 2.443 19 F HA 0.366 4.898 4.527 0.009 0.000 0.335 19 F C 0.520 176.367 175.800 0.078 0.000 1.104 19 F CA -0.452 57.584 58.000 0.059 0.000 1.013 19 F CB 0.939 39.931 39.000 -0.013 0.000 1.136 19 F HN 0.589 nan 8.300 nan 0.000 0.470 20 D N 1.497 122.072 120.400 0.291 0.000 2.362 20 D HA 0.251 4.897 4.640 0.009 0.000 0.242 20 D C 0.371 176.790 176.300 0.197 0.000 1.132 20 D CA -0.193 53.932 54.000 0.207 0.000 0.907 20 D CB 1.373 42.295 40.800 0.203 0.000 1.195 20 D HN 0.241 nan 8.370 nan 0.000 0.429 21 V N 1.305 121.302 119.914 0.139 0.000 2.398 21 V HA 0.028 4.153 4.120 0.009 0.000 0.236 21 V C 0.258 176.415 176.094 0.106 0.000 1.054 21 V CA 0.648 63.011 62.300 0.105 0.000 1.060 21 V CB -0.528 31.343 31.823 0.081 0.000 0.707 21 V HN 0.623 nan 8.190 nan 0.000 0.480 22 D N 1.158 121.618 120.400 0.099 0.000 2.434 22 D HA 0.223 4.868 4.640 0.009 0.000 0.252 22 D C 0.882 177.261 176.300 0.132 0.000 1.185 22 D CA 0.875 54.936 54.000 0.102 0.000 0.886 22 D CB 0.883 41.732 40.800 0.082 0.000 1.148 22 D HN 0.332 nan 8.370 nan 0.000 0.483 23 S N 0.355 116.140 115.700 0.143 0.000 2.857 23 S HA -0.190 4.285 4.470 0.009 0.000 0.268 23 S C 1.332 176.101 174.600 0.282 0.000 1.297 23 S CA 1.624 59.932 58.200 0.180 0.000 1.280 23 S CB -0.865 62.427 63.200 0.155 0.000 1.562 23 S HN 0.612 nan 8.310 nan 0.000 0.661 24 T N 0.204 114.906 114.554 0.247 0.000 3.397 24 T HA 0.200 4.555 4.350 0.009 0.000 0.233 24 T C 1.648 176.424 174.700 0.127 0.000 0.969 24 T CA 0.737 62.981 62.100 0.241 0.000 1.316 24 T CB -0.180 68.839 68.868 0.253 0.000 1.175 24 T HN 0.109 nan 8.240 nan 0.000 0.381 25 V N 2.677 122.628 119.914 0.061 0.000 2.548 25 V HA 0.172 4.297 4.120 0.009 0.000 0.249 25 V C 1.100 177.198 176.094 0.006 0.000 1.055 25 V CA 1.056 63.308 62.300 -0.080 0.000 1.065 25 V CB -0.617 31.110 31.823 -0.160 0.000 0.681 25 V HN 0.503 nan 8.190 nan 0.000 0.462 26 I N -3.687 116.924 120.570 0.070 0.000 2.957 26 I HA 0.499 4.675 4.170 0.009 0.000 0.310 26 I C 1.116 177.311 176.117 0.130 0.000 1.063 26 I CA -0.910 60.446 61.300 0.094 0.000 1.033 26 I CB 1.856 39.905 38.000 0.083 0.000 1.230 26 I HN -0.250 nan 8.210 nan 0.000 0.447 27 R N 1.003 121.582 120.500 0.132 0.000 2.093 27 R HA 0.060 4.405 4.340 0.009 0.000 0.224 27 R C 0.137 176.490 176.300 0.089 0.000 1.101 27 R CA 0.900 57.069 56.100 0.114 0.000 0.979 27 R CB -0.116 30.234 30.300 0.084 0.000 0.877 27 R HN 0.711 nan 8.270 nan 0.000 0.441 28 E N 0.472 120.725 120.200 0.087 0.000 2.790 28 E HA 0.120 4.476 4.350 0.009 0.000 0.256 28 E C -0.564 176.083 176.600 0.078 0.000 1.246 28 E CA -0.446 55.997 56.400 0.072 0.000 1.041 28 E CB 0.534 30.276 29.700 0.071 0.000 1.272 28 E HN -0.015 nan 8.360 nan 0.000 0.603 29 E N -0.212 120.030 120.200 0.069 0.000 2.182 29 E HA 0.252 4.608 4.350 0.009 0.000 0.258 29 E C 0.658 177.302 176.600 0.073 0.000 0.879 29 E CA -0.383 56.057 56.400 0.068 0.000 0.754 29 E CB 0.901 30.637 29.700 0.060 0.000 1.162 29 E HN 0.615 nan 8.360 nan 0.000 0.419 30 G N 5.096 113.943 108.800 0.078 0.000 2.599 30 G HA2 -0.327 3.638 3.960 0.009 0.000 0.219 30 G HA3 -0.327 3.638 3.960 0.009 0.000 0.219 30 G C 1.268 176.253 174.900 0.142 0.000 1.193 30 G CA 1.042 46.207 45.100 0.109 0.000 0.778 30 G HN 0.705 nan 8.290 nan 0.000 0.589 31 I N 0.407 121.063 120.570 0.144 0.000 2.335 31 I HA -0.173 4.002 4.170 0.009 0.000 0.251 31 I C 2.355 178.535 176.117 0.104 0.000 1.129 31 I CA 2.037 63.451 61.300 0.190 0.000 1.402 31 I CB -0.155 37.939 38.000 0.156 0.000 1.069 31 I HN 0.195 nan 8.210 nan 0.000 0.424 32 D N 0.725 121.169 120.400 0.074 0.000 2.097 32 D HA -0.224 4.422 4.640 0.009 0.000 0.197 32 D C 2.042 178.370 176.300 0.048 0.000 0.984 32 D CA 1.381 55.411 54.000 0.050 0.000 0.826 32 D CB -0.035 40.791 40.800 0.044 0.000 0.973 32 D HN 0.315 nan 8.370 nan 0.000 0.460 33 E N 0.052 120.287 120.200 0.059 0.000 2.077 33 E HA -0.147 4.209 4.350 0.009 0.000 0.193 33 E C 2.196 178.824 176.600 0.046 0.000 0.989 33 E CA 0.331 56.762 56.400 0.052 0.000 0.800 33 E CB -0.507 29.231 29.700 0.063 0.000 0.746 33 E HN 0.310 nan 8.360 nan 0.000 0.452 34 L N 0.927 122.187 121.223 0.062 0.000 2.083 34 L HA -0.061 4.284 4.340 0.009 0.000 0.209 34 L C 2.160 179.038 176.870 0.013 0.000 1.083 34 L CA 1.851 56.716 54.840 0.041 0.000 0.752 34 L CB -0.671 41.422 42.059 0.056 0.000 0.899 34 L HN 0.036 nan 8.230 nan 0.000 0.433 35 A N -0.675 122.155 122.820 0.017 0.000 1.933 35 A HA -0.211 4.114 4.320 0.009 0.000 0.218 35 A C 2.306 179.891 177.584 0.001 0.000 1.175 35 A CA 1.837 53.874 52.037 -0.000 0.000 0.628 35 A CB -0.427 18.576 19.000 0.005 0.000 0.814 35 A HN 0.511 nan 8.150 nan 0.000 0.444 36 K N -0.920 119.486 120.400 0.010 0.000 2.025 36 K HA -0.065 4.260 4.320 0.009 0.000 0.207 36 K C 1.808 178.411 176.600 0.005 0.000 1.049 36 K CA 1.350 57.642 56.287 0.008 0.000 0.933 36 K CB -0.358 32.150 32.500 0.013 0.000 0.714 36 K HN 0.414 nan 8.250 nan 0.000 0.438 37 I N 1.053 121.627 120.570 0.007 0.000 2.454 37 I HA -0.253 3.923 4.170 0.009 0.000 0.254 37 I C 1.464 177.580 176.117 -0.002 0.000 1.156 37 I CA 1.357 62.658 61.300 0.002 0.000 1.433 37 I CB -0.054 37.948 38.000 0.003 0.000 1.082 37 I HN 0.161 nan 8.210 nan 0.000 0.432 38 C N 1.111 120.407 119.300 -0.006 0.000 2.697 38 C HA 0.461 4.926 4.460 0.009 0.000 0.267 38 C C 1.581 176.567 174.990 -0.007 0.000 1.278 38 C CA 0.248 59.260 59.018 -0.010 0.000 1.708 38 C CB -1.614 26.113 27.740 -0.023 0.000 1.860 38 C HN 0.772 nan 8.230 nan 0.000 0.589 39 G N 1.279 110.077 108.800 -0.004 0.000 2.298 39 G HA2 -0.159 3.806 3.960 0.009 0.000 0.287 39 G HA3 -0.159 3.806 3.960 0.009 0.000 0.287 39 G C 0.223 175.121 174.900 -0.004 0.000 1.075 39 G CA 0.663 45.762 45.100 -0.002 0.000 0.960 39 G HN 1.236 nan 8.290 nan 0.000 0.502 40 V N -5.769 114.142 119.914 -0.006 0.000 3.172 40 V HA 0.793 4.918 4.120 0.009 0.000 0.343 40 V C 1.392 177.483 176.094 -0.005 0.000 1.429 40 V CA 1.317 63.612 62.300 -0.008 0.000 1.149 40 V CB -0.365 31.448 31.823 -0.016 0.000 1.106 40 V HN 0.946 nan 8.190 nan 0.000 0.526 41 E N 1.211 121.410 120.200 -0.001 0.000 2.051 41 E HA -0.213 4.142 4.350 0.009 0.000 0.192 41 E C 1.685 178.286 176.600 0.002 0.000 0.991 41 E CA 2.600 59.001 56.400 0.002 0.000 0.799 41 E CB -1.271 28.432 29.700 0.004 0.000 0.748 41 E HN 0.959 nan 8.360 nan 0.000 0.449 42 D N 0.122 120.523 120.400 0.001 0.000 2.117 42 D HA 0.196 4.841 4.640 0.009 0.000 0.197 42 D C 2.319 178.620 176.300 0.001 0.000 0.987 42 D CA 2.517 56.518 54.000 0.002 0.000 0.829 42 D CB -0.604 40.197 40.800 0.002 0.000 0.961 42 D HN 0.788 nan 8.370 nan 0.000 0.460 43 A N -0.554 122.266 122.820 -0.000 0.000 2.168 43 A HA 0.485 4.810 4.320 0.009 0.000 0.215 43 A C 1.858 179.440 177.584 -0.003 0.000 1.152 43 A CA 1.285 53.321 52.037 -0.001 0.000 0.716 43 A CB -0.894 18.105 19.000 -0.002 0.000 0.794 43 A HN 1.132 nan 8.150 nan 0.000 0.465 58 F N 1.881 121.851 119.950 0.033 0.000 2.113 58 F HA -0.040 4.493 4.527 0.010 0.000 0.297 58 F C 2.197 178.025 175.800 0.047 0.000 1.103 58 F CA 1.894 59.910 58.000 0.028 0.000 1.248 58 F CB 0.259 39.271 39.000 0.020 0.000 0.999 58 F HN 0.359 nan 8.300 nan 0.000 0.475 59 K N 0.249 120.741 120.400 0.154 0.000 2.032 59 K HA -0.188 4.138 4.320 0.009 0.000 0.209 59 K C 2.210 178.852 176.600 0.069 0.000 1.048 59 K CA 1.364 57.733 56.287 0.137 0.000 0.927 59 K CB -0.469 32.171 32.500 0.234 0.000 0.712 59 K HN 0.324 nan 8.250 nan 0.000 0.441 60 A N 0.878 123.731 122.820 0.054 0.000 1.902 60 A HA -0.086 4.239 4.320 0.009 0.000 0.217 60 A C 2.300 179.874 177.584 -0.016 0.000 1.181 60 A CA 1.817 53.880 52.037 0.042 0.000 0.623 60 A CB -0.749 18.277 19.000 0.042 0.000 0.818 60 A HN 0.492 nan 8.150 nan 0.000 0.443 61 A N -0.471 122.297 122.820 -0.088 0.000 1.877 61 A HA -0.018 4.307 4.320 0.009 0.000 0.216 61 A C 2.120 179.580 177.584 -0.206 0.000 1.186 61 A CA 1.703 53.659 52.037 -0.135 0.000 0.620 61 A CB -0.659 18.244 19.000 -0.163 0.000 0.822 61 A HN 0.655 nan 8.150 nan 0.000 0.443 62 L N -0.039 120.961 121.223 -0.372 0.000 2.012 62 L HA -0.143 4.203 4.340 0.009 0.000 0.210 62 L C 2.471 179.212 176.870 -0.215 0.000 1.073 62 L CA 2.868 57.452 54.840 -0.426 0.000 0.748 62 L CB -1.176 40.466 42.059 -0.695 0.000 0.891 62 L HN 0.389 nan 8.230 nan 0.000 0.431 63 T N -0.494 114.051 114.554 -0.016 0.000 2.684 63 T HA -0.197 4.158 4.350 0.009 0.000 0.267 63 T C 1.682 176.434 174.700 0.087 0.000 1.036 63 T CA 1.768 63.984 62.100 0.194 0.000 1.148 63 T CB -0.244 68.783 68.868 0.264 0.000 0.863 63 T HN 0.484 nan 8.240 nan 0.000 0.436 64 E N 0.856 121.071 120.200 0.026 0.000 2.038 64 E HA -0.141 4.215 4.350 0.009 0.000 0.195 64 E C 2.604 179.193 176.600 -0.018 0.000 1.000 64 E CA 0.999 57.405 56.400 0.010 0.000 0.803 64 E CB -0.149 29.548 29.700 -0.005 0.000 0.750 64 E HN 0.401 nan 8.360 nan 0.000 0.448 65 R N 0.478 120.946 120.500 -0.052 0.000 2.083 65 R HA -0.116 4.230 4.340 0.009 0.000 0.237 65 R C 2.495 178.739 176.300 -0.093 0.000 1.137 65 R CA 1.110 57.171 56.100 -0.064 0.000 0.951 65 R CB -0.360 29.895 30.300 -0.074 0.000 0.851 65 R HN 0.182 nan 8.270 nan 0.000 0.434 66 L N 0.040 121.190 121.223 -0.121 0.000 2.201 66 L HA -0.075 4.270 4.340 0.009 0.000 0.212 66 L C 2.563 179.270 176.870 -0.271 0.000 1.105 66 L CA 0.711 55.390 54.840 -0.269 0.000 0.775 66 L CB -0.445 41.459 42.059 -0.258 0.000 0.913 66 L HN 0.262 nan 8.230 nan 0.000 0.440 67 A N -0.026 122.761 122.820 -0.054 0.000 1.972 67 A HA -0.198 4.127 4.320 0.009 0.000 0.219 67 A C 2.172 179.746 177.584 -0.016 0.000 1.169 67 A CA 1.511 53.565 52.037 0.029 0.000 0.635 67 A CB -0.403 18.640 19.000 0.071 0.000 0.810 67 A HN 0.337 nan 8.150 nan 0.000 0.446 68 L N -0.521 120.675 121.223 -0.045 0.000 2.162 68 L HA 0.132 4.477 4.340 0.009 0.000 0.205 68 L C 2.095 178.926 176.870 -0.065 0.000 1.086 68 L CA 1.328 56.146 54.840 -0.037 0.000 0.778 68 L CB -0.299 41.743 42.059 -0.028 0.000 0.928 68 L HN 0.396 nan 8.230 nan 0.000 0.446 69 I N -0.790 119.707 120.570 -0.122 0.000 2.233 69 I HA -0.197 3.978 4.170 0.009 0.000 0.243 69 I C 0.685 176.693 176.117 -0.181 0.000 1.093 69 I CA 0.473 61.687 61.300 -0.144 0.000 1.380 69 I CB -0.280 37.613 38.000 -0.178 0.000 1.067 69 I HN 0.279 nan 8.210 nan 0.000 0.413 70 Q N 1.085 120.673 119.800 -0.352 0.000 2.431 70 Q HA -0.159 4.187 4.340 0.009 0.000 0.344 70 Q C -2.134 173.784 176.000 -0.136 0.000 1.384 70 Q CA -0.378 55.229 55.803 -0.326 0.000 0.984 70 Q CB -1.462 27.280 28.738 0.006 0.000 1.204 70 Q HN 0.396 nan 8.270 nan 0.000 0.392 71 P HA 0.016 nan 4.420 nan 0.000 0.271 71 P C -0.007 177.431 177.300 0.229 0.000 1.220 71 P CA 0.251 63.348 63.100 -0.005 0.000 0.768 71 P CB 1.267 32.926 31.700 -0.069 0.000 0.848 72 S N 3.001 118.797 115.700 0.161 0.000 2.652 72 S HA 0.273 4.748 4.470 0.009 0.000 0.270 72 S C 1.419 175.975 174.600 -0.074 0.000 1.243 72 S CA -0.694 57.598 58.200 0.154 0.000 0.999 72 S CB 1.444 64.681 63.200 0.062 0.000 0.973 72 S HN 0.487 nan 8.310 nan 0.000 0.544 73 R N 0.376 120.586 120.500 -0.482 0.000 2.096 73 R HA -0.122 4.224 4.340 0.009 0.000 0.235 73 R C 1.537 177.604 176.300 -0.388 0.000 1.127 73 R CA 1.839 57.383 56.100 -0.927 0.000 0.968 73 R CB -0.431 29.250 30.300 -1.031 0.000 0.861 73 R HN 0.788 nan 8.270 nan 0.000 0.440 74 E N 0.475 120.538 120.200 -0.229 0.000 2.110 74 E HA -0.193 4.162 4.350 0.009 0.000 0.193 74 E C 2.012 178.556 176.600 -0.094 0.000 0.988 74 E CA 1.393 57.712 56.400 -0.136 0.000 0.804 74 E CB -0.083 29.563 29.700 -0.090 0.000 0.745 74 E HN 0.455 nan 8.360 nan 0.000 0.458 75 Q N -0.165 119.592 119.800 -0.072 0.000 2.119 75 Q HA -0.082 4.264 4.340 0.009 0.000 0.201 75 Q C 2.178 178.157 176.000 -0.035 0.000 0.972 75 Q CA 1.226 57.006 55.803 -0.038 0.000 0.847 75 Q CB 0.043 28.773 28.738 -0.013 0.000 0.903 75 Q HN 0.160 nan 8.270 nan 0.000 0.433 76 V N 0.793 120.680 119.914 -0.046 0.000 2.427 76 V HA -0.282 3.844 4.120 0.009 0.000 0.248 76 V C 2.247 178.323 176.094 -0.030 0.000 1.051 76 V CA 1.937 64.230 62.300 -0.013 0.000 1.048 76 V CB -0.541 31.296 31.823 0.022 0.000 0.666 76 V HN 0.401 nan 8.190 nan 0.000 0.456 77 Q N -0.121 119.636 119.800 -0.071 0.000 2.124 77 Q HA -0.219 4.126 4.340 0.009 0.000 0.202 77 Q C 2.494 178.460 176.000 -0.056 0.000 0.977 77 Q CA 1.650 57.415 55.803 -0.063 0.000 0.850 77 Q CB -0.024 28.664 28.738 -0.084 0.000 0.901 77 Q HN 0.552 nan 8.270 nan 0.000 0.429 78 R N -0.103 120.367 120.500 -0.050 0.000 2.073 78 R HA -0.170 4.176 4.340 0.009 0.000 0.234 78 R C 2.430 178.708 176.300 -0.037 0.000 1.134 78 R CA 1.346 57.422 56.100 -0.041 0.000 0.952 78 R CB -0.513 29.768 30.300 -0.031 0.000 0.850 78 R HN 0.264 nan 8.270 nan 0.000 0.433 79 L N 1.416 122.623 121.223 -0.026 0.000 1.990 79 L HA -0.201 4.144 4.340 0.009 0.000 0.213 79 L C 2.062 178.908 176.870 -0.041 0.000 1.072 79 L CA 1.753 56.585 54.840 -0.014 0.000 0.755 79 L CB -0.420 41.645 42.059 0.012 0.000 0.889 79 L HN 0.160 nan 8.230 nan 0.000 0.432 80 I N -0.620 119.909 120.570 -0.069 0.000 2.163 80 I HA -0.332 3.844 4.170 0.009 0.000 0.243 80 I C 2.507 178.504 176.117 -0.200 0.000 1.085 80 I CA 1.408 62.604 61.300 -0.174 0.000 1.347 80 I CB -0.626 37.232 38.000 -0.237 0.000 1.044 80 I HN 0.410 nan 8.210 nan 0.000 0.408 81 A N 0.061 122.800 122.820 -0.135 0.000 1.898 81 A HA -0.120 4.205 4.320 0.009 0.000 0.214 81 A C 2.179 179.720 177.584 -0.072 0.000 1.183 81 A CA 1.188 53.161 52.037 -0.106 0.000 0.622 81 A CB -0.331 18.624 19.000 -0.074 0.000 0.824 81 A HN 0.413 nan 8.150 nan 0.000 0.444 82 E N -0.850 119.319 120.200 -0.052 0.000 2.140 82 E HA -0.003 4.353 4.350 0.009 0.000 0.191 82 E C 0.194 176.784 176.600 -0.017 0.000 0.973 82 E CA 0.536 56.918 56.400 -0.030 0.000 0.829 82 E CB 0.161 29.849 29.700 -0.020 0.000 0.781 82 E HN 0.371 nan 8.360 nan 0.000 0.466 83 Q N 0.983 120.774 119.800 -0.016 0.000 2.831 83 Q HA 0.228 4.573 4.340 0.009 0.000 0.366 83 Q C -2.446 173.559 176.000 0.009 0.000 0.899 83 Q CA -1.553 54.258 55.803 0.013 0.000 0.987 83 Q CB 1.094 29.848 28.738 0.028 0.000 1.382 83 Q HN 0.219 nan 8.270 nan 0.000 0.403 84 P HA 0.126 nan 4.420 nan 0.000 0.269 84 P C -2.307 174.992 177.300 -0.002 0.000 1.209 84 P CA -0.800 62.270 63.100 -0.050 0.000 0.776 84 P CB 0.329 31.968 31.700 -0.102 0.000 0.876 85 P HA 0.141 nan 4.420 nan 0.000 0.274 85 P C -0.709 176.626 177.300 0.058 0.000 1.237 85 P CA -0.001 63.163 63.100 0.105 0.000 0.793 85 P CB 0.364 32.114 31.700 0.085 0.000 0.977 86 H N 0.225 119.308 119.070 0.021 0.000 2.552 86 H HA 0.333 4.894 4.556 0.009 0.000 0.311 86 H C 0.166 175.507 175.328 0.023 0.000 1.071 86 H CA -0.402 55.657 56.048 0.019 0.000 1.307 86 H CB 0.004 29.781 29.762 0.024 0.000 1.416 86 H HN 0.217 nan 8.280 nan 0.000 0.464 87 L N 2.884 124.144 121.223 0.061 0.000 2.453 87 L HA 0.078 4.423 4.340 0.009 0.000 0.272 87 L C 0.568 177.488 176.870 0.082 0.000 1.182 87 L CA -0.110 54.751 54.840 0.035 0.000 0.858 87 L CB 0.468 42.509 42.059 -0.030 0.000 1.120 87 L HN 0.647 nan 8.230 nan 0.000 0.474 88 T N 4.201 118.817 114.554 0.103 0.000 2.928 88 T HA 0.099 4.454 4.350 0.009 0.000 0.305 88 T C -2.180 172.622 174.700 0.169 0.000 1.035 88 T CA -0.702 61.506 62.100 0.180 0.000 1.145 88 T CB 0.439 69.484 68.868 0.295 0.000 0.963 88 T HN 0.366 nan 8.240 nan 0.000 0.545 89 P HA 0.180 nan 4.420 nan 0.000 0.264 89 P C 1.076 178.492 177.300 0.193 0.000 1.183 89 P CA 0.916 64.097 63.100 0.135 0.000 0.763 89 P CB 0.254 32.022 31.700 0.113 0.000 0.807 90 G N 2.766 111.632 108.800 0.109 0.000 2.253 90 G HA2 -0.347 3.618 3.960 0.009 0.000 0.251 90 G HA3 -0.347 3.618 3.960 0.009 0.000 0.251 90 G C 0.907 175.774 174.900 -0.056 0.000 0.998 90 G CA 0.300 45.458 45.100 0.097 0.000 0.621 90 G HN 0.536 nan 8.290 nan 0.000 0.524 91 I N 1.239 121.711 120.570 -0.164 0.000 2.394 91 I HA 0.131 4.307 4.170 0.009 0.000 0.251 91 I C 2.609 178.502 176.117 -0.374 0.000 1.136 91 I CA 1.960 62.938 61.300 -0.537 0.000 1.425 91 I CB -0.325 37.302 38.000 -0.622 0.000 1.079 91 I HN 0.342 nan 8.210 nan 0.000 0.425 92 R N -0.005 120.368 120.500 -0.212 0.000 2.073 92 R HA -0.208 4.137 4.340 0.009 0.000 0.234 92 R C 2.280 178.497 176.300 -0.139 0.000 1.134 92 R CA 1.835 57.837 56.100 -0.164 0.000 0.952 92 R CB -0.476 29.763 30.300 -0.102 0.000 0.850 92 R HN 0.494 nan 8.270 nan 0.000 0.433 93 E N 0.672 120.810 120.200 -0.105 0.000 2.106 93 E HA -0.190 4.166 4.350 0.009 0.000 0.192 93 E C 1.954 178.507 176.600 -0.079 0.000 0.984 93 E CA 0.721 57.079 56.400 -0.069 0.000 0.806 93 E CB 0.058 29.740 29.700 -0.030 0.000 0.750 93 E HN 0.091 nan 8.360 nan 0.000 0.458 94 L N 0.419 121.566 121.223 -0.127 0.000 2.017 94 L HA -0.139 4.206 4.340 0.009 0.000 0.208 94 L C 2.240 179.054 176.870 -0.092 0.000 1.073 94 L CA 1.395 56.172 54.840 -0.106 0.000 0.745 94 L CB -0.489 41.433 42.059 -0.228 0.000 0.894 94 L HN 0.033 nan 8.230 nan 0.000 0.432 95 V N -0.950 118.847 119.914 -0.196 0.000 2.407 95 V HA -0.240 3.885 4.120 0.009 0.000 0.248 95 V C 2.580 178.606 176.094 -0.114 0.000 1.055 95 V CA 1.727 63.930 62.300 -0.161 0.000 1.049 95 V CB -0.604 31.066 31.823 -0.255 0.000 0.662 95 V HN 0.494 nan 8.190 nan 0.000 0.455 96 S N -0.400 115.236 115.700 -0.107 0.000 2.368 96 S HA -0.194 4.282 4.470 0.009 0.000 0.225 96 S C 2.110 176.669 174.600 -0.067 0.000 1.030 96 S CA 1.478 59.629 58.200 -0.082 0.000 0.999 96 S CB -0.291 62.868 63.200 -0.068 0.000 0.844 96 S HN 0.543 nan 8.310 nan 0.000 0.459 97 R N 0.565 121.033 120.500 -0.053 0.000 2.092 97 R HA 0.047 4.392 4.340 0.009 0.000 0.231 97 R C 2.261 178.505 176.300 -0.093 0.000 1.119 97 R CA 0.918 56.991 56.100 -0.046 0.000 0.970 97 R CB -0.516 29.782 30.300 -0.004 0.000 0.864 97 R HN 0.363 nan 8.270 nan 0.000 0.440 98 L N 0.750 121.915 121.223 -0.096 0.000 2.017 98 L HA -0.215 4.130 4.340 0.009 0.000 0.208 98 L C 2.515 179.294 176.870 -0.152 0.000 1.073 98 L CA 1.496 56.241 54.840 -0.158 0.000 0.745 98 L CB -0.374 41.620 42.059 -0.107 0.000 0.894 98 L HN 0.247 nan 8.230 nan 0.000 0.432 99 Q N -0.313 119.415 119.800 -0.120 0.000 2.167 99 Q HA -0.203 4.143 4.340 0.009 0.000 0.202 99 Q C 1.954 177.896 176.000 -0.097 0.000 0.970 99 Q CA 1.184 56.917 55.803 -0.116 0.000 0.855 99 Q CB -0.038 28.635 28.738 -0.108 0.000 0.911 99 Q HN 0.552 nan 8.270 nan 0.000 0.438 100 E N 0.490 120.640 120.200 -0.084 0.000 2.268 100 E HA -0.116 4.239 4.350 0.009 0.000 0.195 100 E C 1.288 177.847 176.600 -0.068 0.000 0.995 100 E CA 0.510 56.872 56.400 -0.064 0.000 0.836 100 E CB 0.116 29.787 29.700 -0.048 0.000 0.763 100 E HN 0.217 nan 8.360 nan 0.000 0.491 101 R N 0.478 120.919 120.500 -0.098 0.000 2.359 101 R HA 0.087 4.433 4.340 0.009 0.000 0.231 101 R C 0.273 176.508 176.300 -0.108 0.000 0.913 101 R CA -0.017 56.019 56.100 -0.106 0.000 1.075 101 R CB 0.055 30.255 30.300 -0.166 0.000 1.087 101 R HN 0.041 nan 8.270 nan 0.000 0.515 102 N N -0.059 118.580 118.700 -0.102 0.000 2.741 102 N HA -0.159 4.587 4.740 0.009 0.000 0.251 102 N C -0.941 174.497 175.510 -0.119 0.000 1.112 102 N CA 0.502 53.495 53.050 -0.094 0.000 0.750 102 N CB -0.940 37.511 38.487 -0.060 0.000 1.119 102 N HN -0.036 nan 8.380 nan 0.000 0.561 103 V N 1.410 121.222 119.914 -0.169 0.000 2.555 103 V HA 0.131 4.256 4.120 0.009 0.000 0.286 103 V C 0.695 176.652 176.094 -0.227 0.000 1.044 103 V CA -0.157 62.013 62.300 -0.216 0.000 1.026 103 V CB 1.453 33.098 31.823 -0.296 0.000 0.981 103 V HN 0.162 nan 8.190 nan 0.000 0.480 104 Q N 3.606 123.249 119.800 -0.262 0.000 2.296 104 Q HA 0.349 4.695 4.340 0.009 0.000 0.262 104 Q C -0.515 175.219 176.000 -0.444 0.000 0.981 104 Q CA -0.075 55.512 55.803 -0.360 0.000 0.905 104 Q CB 1.487 30.049 28.738 -0.293 0.000 1.186 104 Q HN 0.544 nan 8.270 nan 0.000 0.399 105 V N 4.633 124.236 119.914 -0.518 0.000 2.459 105 V HA 0.524 4.649 4.120 0.009 0.000 0.295 105 V C -0.459 175.312 176.094 -0.539 0.000 1.029 105 V CA -0.522 61.582 62.300 -0.327 0.000 0.874 105 V CB 0.763 32.517 31.823 -0.114 0.000 0.985 105 V HN 0.534 nan 8.190 nan 0.000 0.438 106 F N 3.909 123.899 119.950 0.067 0.000 2.577 106 F HA 0.701 5.232 4.527 0.008 0.000 0.318 106 F C -0.205 175.709 175.800 0.189 0.000 1.065 106 F CA -0.847 57.233 58.000 0.133 0.000 0.929 106 F CB 1.850 40.936 39.000 0.143 0.000 1.237 106 F HN 0.148 nan 8.300 nan 0.000 0.468 107 L N 3.704 125.156 121.223 0.382 0.000 2.333 107 L HA 0.636 4.981 4.340 0.009 0.000 0.280 107 L C -0.985 176.072 176.870 0.311 0.000 1.004 107 L CA -0.575 54.435 54.840 0.284 0.000 0.820 107 L CB 1.930 44.088 42.059 0.166 0.000 1.247 107 L HN 0.500 nan 8.230 nan 0.000 0.416 108 I N 2.083 122.798 120.570 0.242 0.000 2.498 108 I HA 0.513 4.688 4.170 0.009 0.000 0.290 108 I C -0.360 175.832 176.117 0.125 0.000 1.032 108 I CA -0.273 61.146 61.300 0.199 0.000 1.073 108 I CB 2.187 40.258 38.000 0.117 0.000 1.251 108 I HN 0.516 nan 8.210 nan 0.000 0.426 109 S N 2.652 118.410 115.700 0.095 0.000 2.550 109 S HA 0.574 5.049 4.470 0.009 0.000 0.270 109 S C 0.435 175.029 174.600 -0.010 0.000 1.145 109 S CA -0.256 57.966 58.200 0.036 0.000 0.852 109 S CB 1.792 65.012 63.200 0.034 0.000 1.119 109 S HN 0.832 nan 8.310 nan 0.000 0.465 110 G N 1.575 110.357 108.800 -0.030 0.000 2.985 110 G HA2 0.395 4.360 3.960 0.009 0.000 0.209 110 G HA3 0.395 4.360 3.960 0.009 0.000 0.209 110 G C 0.689 175.489 174.900 -0.166 0.000 1.165 110 G CA 0.283 45.407 45.100 0.039 0.000 0.776 110 G HN 0.906 nan 8.290 nan 0.000 0.541 111 G N -0.116 108.517 108.800 -0.278 0.000 2.504 111 G HA2 0.473 4.439 3.960 0.009 0.000 0.257 111 G HA3 0.473 4.439 3.960 0.009 0.000 0.257 111 G C -0.828 173.577 174.900 -0.824 0.000 1.451 111 G CA -0.737 43.987 45.100 -0.627 0.000 1.059 111 G HN 0.044 nan 8.290 nan 0.000 0.550 112 F N -1.328 118.673 119.950 0.087 0.000 2.495 112 F HA 0.530 5.063 4.527 0.009 0.000 0.327 112 F C 1.384 177.243 175.800 0.099 0.000 1.103 112 F CA -0.995 57.060 58.000 0.093 0.000 0.949 112 F CB 2.177 41.231 39.000 0.090 0.000 1.142 112 F HN 0.508 nan 8.300 nan 0.000 0.457 113 R N 0.990 121.646 120.500 0.260 0.000 2.103 113 R HA -0.204 4.142 4.340 0.009 0.000 0.242 113 R C 2.023 178.422 176.300 0.165 0.000 1.142 113 R CA 2.349 58.550 56.100 0.167 0.000 0.960 113 R CB -0.262 30.117 30.300 0.133 0.000 0.858 113 R HN 0.845 nan 8.270 nan 0.000 0.439 114 S N 0.140 115.970 115.700 0.216 0.000 2.387 114 S HA -0.173 4.302 4.470 0.009 0.000 0.230 114 S C 1.993 176.738 174.600 0.242 0.000 1.035 114 S CA 1.586 59.908 58.200 0.204 0.000 1.014 114 S CB -0.470 62.866 63.200 0.226 0.000 0.836 114 S HN 0.444 nan 8.310 nan 0.000 0.466 115 I N 0.963 121.680 120.570 0.246 0.000 2.339 115 I HA -0.023 4.152 4.170 0.009 0.000 0.245 115 I C 2.375 178.604 176.117 0.186 0.000 1.096 115 I CA 0.595 62.032 61.300 0.227 0.000 1.408 115 I CB -0.390 37.738 38.000 0.213 0.000 1.092 115 I HN 0.176 nan 8.210 nan 0.000 0.423 116 V N 1.002 121.004 119.914 0.147 0.000 2.490 116 V HA -0.239 3.886 4.120 0.009 0.000 0.250 116 V C 2.278 178.412 176.094 0.067 0.000 1.061 116 V CA 1.721 64.080 62.300 0.099 0.000 1.064 116 V CB -0.753 31.122 31.823 0.086 0.000 0.670 116 V HN 0.429 nan 8.190 nan 0.000 0.461 117 E N -0.985 119.242 120.200 0.045 0.000 2.204 117 E HA -0.200 4.155 4.350 0.009 0.000 0.195 117 E C 2.137 178.682 176.600 -0.091 0.000 0.990 117 E CA 0.974 57.349 56.400 -0.041 0.000 0.821 117 E CB -0.160 29.488 29.700 -0.088 0.000 0.750 117 E HN 0.696 nan 8.360 nan 0.000 0.477 118 H N -0.220 118.859 119.070 0.015 0.000 2.428 118 H HA -0.030 4.531 4.556 0.009 0.000 0.296 118 H C 2.252 177.572 175.328 -0.015 0.000 1.062 118 H CA 0.850 56.898 56.048 -0.000 0.000 1.350 118 H CB 0.273 30.038 29.762 0.007 0.000 1.403 118 H HN 0.032 nan 8.280 nan 0.000 0.533 119 V N 0.970 120.943 119.914 0.099 0.000 2.358 119 V HA -0.199 3.926 4.120 0.009 0.000 0.246 119 V C 2.808 178.893 176.094 -0.016 0.000 1.047 119 V CA 1.393 63.712 62.300 0.031 0.000 1.035 119 V CB -0.897 30.941 31.823 0.026 0.000 0.658 119 V HN 0.421 nan 8.190 nan 0.000 0.452 120 A N 0.939 123.748 122.820 -0.018 0.000 1.877 120 A HA -0.234 4.091 4.320 0.009 0.000 0.216 120 A C 2.576 180.123 177.584 -0.062 0.000 1.186 120 A CA 2.434 54.443 52.037 -0.047 0.000 0.620 120 A CB -0.880 18.096 19.000 -0.040 0.000 0.822 120 A HN 0.688 nan 8.150 nan 0.000 0.443 121 S N 0.146 115.811 115.700 -0.058 0.000 2.383 121 S HA -0.211 4.264 4.470 0.009 0.000 0.229 121 S C 1.770 176.342 174.600 -0.046 0.000 1.030 121 S CA 1.616 59.780 58.200 -0.060 0.000 1.002 121 S CB -0.445 62.712 63.200 -0.072 0.000 0.829 121 S HN 0.616 nan 8.310 nan 0.000 0.467 122 K N 0.748 121.128 120.400 -0.033 0.000 2.283 122 K HA 0.184 4.510 4.320 0.009 0.000 0.202 122 K C 1.332 177.890 176.600 -0.069 0.000 1.048 122 K CA 0.875 57.138 56.287 -0.041 0.000 0.948 122 K CB -0.267 32.212 32.500 -0.034 0.000 0.742 122 K HN 0.421 nan 8.250 nan 0.000 0.458 123 L N 0.648 121.820 121.223 -0.086 0.000 2.728 123 L HA 0.131 4.476 4.340 0.009 0.000 0.238 123 L C -0.319 176.485 176.870 -0.109 0.000 1.143 123 L CA -0.238 54.532 54.840 -0.117 0.000 0.937 123 L CB -0.032 41.932 42.059 -0.158 0.000 1.225 123 L HN 0.197 nan 8.230 nan 0.000 0.507 124 N N 0.775 119.422 118.700 -0.089 0.000 2.725 124 N HA -0.188 4.557 4.740 0.009 0.000 0.249 124 N C -0.121 175.328 175.510 -0.101 0.000 1.103 124 N CA 0.832 53.830 53.050 -0.086 0.000 0.707 124 N CB -1.379 37.059 38.487 -0.082 0.000 1.043 124 N HN 0.353 nan 8.380 nan 0.000 0.553 125 I N 2.208 122.715 120.570 -0.105 0.000 2.312 125 I HA 0.203 4.378 4.170 0.009 0.000 0.291 125 I C -1.607 174.449 176.117 -0.101 0.000 1.031 125 I CA -1.636 59.592 61.300 -0.120 0.000 1.293 125 I CB 1.129 39.063 38.000 -0.110 0.000 1.403 125 I HN -0.184 nan 8.210 nan 0.000 0.484 126 P HA 0.002 nan 4.420 nan 0.000 0.269 126 P C 0.402 177.660 177.300 -0.070 0.000 1.215 126 P CA -0.158 62.893 63.100 -0.081 0.000 0.780 126 P CB 1.062 32.716 31.700 -0.076 0.000 0.898 127 A N 2.796 125.578 122.820 -0.062 0.000 2.024 127 A HA -0.163 4.162 4.320 0.009 0.000 0.220 127 A C 1.977 179.512 177.584 -0.082 0.000 1.164 127 A CA 2.231 54.228 52.037 -0.066 0.000 0.643 127 A CB -1.835 17.129 19.000 -0.061 0.000 0.806 127 A HN 0.690 nan 8.150 nan 0.000 0.451 128 T N -2.365 112.159 114.554 -0.050 0.000 3.007 128 T HA -0.081 4.275 4.350 0.009 0.000 0.270 128 T C 1.011 175.716 174.700 0.008 0.000 1.107 128 T CA 1.491 63.577 62.100 -0.023 0.000 1.118 128 T CB -0.416 68.486 68.868 0.058 0.000 0.889 128 T HN 0.390 nan 8.240 nan 0.000 0.506 129 N N 0.545 119.259 118.700 0.024 0.000 2.235 129 N HA 0.277 5.022 4.740 0.009 0.000 0.209 129 N C -0.816 174.846 175.510 0.253 0.000 1.122 129 N CA -0.093 53.085 53.050 0.214 0.000 0.845 129 N CB 0.750 39.124 38.487 -0.189 0.000 1.004 129 N HN 0.301 nan 8.380 nan 0.000 0.499 130 V N 1.279 121.170 119.914 -0.039 0.000 2.398 130 V HA 0.433 4.558 4.120 0.009 0.000 0.286 130 V C -0.844 175.096 176.094 -0.256 0.000 1.026 130 V CA -0.614 61.682 62.300 -0.007 0.000 0.868 130 V CB 0.981 32.789 31.823 -0.025 0.000 0.982 130 V HN -0.028 nan 8.190 nan 0.000 0.443 131 F N 3.643 123.671 119.950 0.131 0.000 2.496 131 F HA 0.838 5.370 4.527 0.009 0.000 0.341 131 F C 0.336 176.181 175.800 0.076 0.000 1.134 131 F CA -0.198 57.863 58.000 0.101 0.000 0.968 131 F CB 1.872 40.923 39.000 0.085 0.000 1.205 131 F HN 0.643 nan 8.300 nan 0.000 0.436 132 A N 2.565 125.493 122.820 0.181 0.000 2.557 132 A HA 0.611 4.937 4.320 0.009 0.000 0.292 132 A C -1.166 176.505 177.584 0.144 0.000 1.139 132 A CA -1.033 51.080 52.037 0.127 0.000 0.665 132 A CB 1.237 20.290 19.000 0.088 0.000 1.285 132 A HN 0.497 nan 8.150 nan 0.000 0.433 133 N N 0.415 119.187 118.700 0.121 0.000 2.483 133 N HA 0.429 5.175 4.740 0.009 0.000 0.269 133 N C -0.731 174.982 175.510 0.339 0.000 1.209 133 N CA 0.089 53.281 53.050 0.237 0.000 0.969 133 N CB 0.610 39.220 38.487 0.205 0.000 1.173 133 N HN 0.512 nan 8.380 nan 0.000 0.475 134 R N 1.119 121.823 120.500 0.339 0.000 2.409 134 R HA 0.427 4.772 4.340 0.009 0.000 0.313 134 R C -0.335 176.085 176.300 0.200 0.000 0.953 134 R CA -0.648 55.605 56.100 0.254 0.000 0.849 134 R CB 1.332 31.726 30.300 0.157 0.000 1.171 134 R HN 0.364 nan 8.270 nan 0.000 0.458 135 L N 2.879 124.145 121.223 0.071 0.000 2.436 135 L HA 0.309 4.654 4.340 0.009 0.000 0.265 135 L C 0.379 176.941 176.870 -0.514 0.000 1.168 135 L CA -0.012 54.688 54.840 -0.232 0.000 0.815 135 L CB 0.507 42.311 42.059 -0.425 0.000 1.109 135 L HN 0.379 nan 8.230 nan 0.000 0.462 136 K N 2.113 122.088 120.400 -0.708 0.000 2.203 136 K HA 0.690 5.015 4.320 0.009 0.000 0.251 136 K C -1.468 174.484 176.600 -1.081 0.000 0.944 136 K CA -0.562 55.304 56.287 -0.701 0.000 0.829 136 K CB 2.002 34.221 32.500 -0.469 0.000 1.125 136 K HN 0.171 nan 8.250 nan 0.000 0.430 137 F N 0.534 120.349 119.950 -0.225 0.000 2.588 137 F HA 0.351 4.883 4.527 0.009 0.000 0.310 137 F C -0.288 175.383 175.800 -0.216 0.000 1.082 137 F CA -1.016 56.854 58.000 -0.218 0.000 0.929 137 F CB 0.734 39.694 39.000 -0.067 0.000 1.254 137 F HN 0.350 nan 8.300 nan 0.000 0.455 138 Y N 0.668 121.085 120.300 0.195 0.000 2.260 138 Y HA 0.138 4.694 4.550 0.009 0.000 0.339 138 Y C 1.464 177.480 175.900 0.195 0.000 1.317 138 Y CA -0.510 57.684 58.100 0.156 0.000 1.514 138 Y CB 0.115 38.645 38.460 0.118 0.000 1.382 138 Y HN 0.631 nan 8.280 nan 0.000 0.581 139 F N 2.197 122.296 119.950 0.248 0.000 2.120 139 F HA -0.305 4.227 4.527 0.009 0.000 0.300 139 F C 1.872 177.738 175.800 0.111 0.000 1.095 139 F CA 2.217 60.300 58.000 0.138 0.000 1.249 139 F CB -0.336 38.721 39.000 0.095 0.000 0.995 139 F HN 0.655 nan 8.300 nan 0.000 0.480 140 N N -0.297 118.512 118.700 0.182 0.000 2.521 140 N HA 0.133 4.878 4.740 0.009 0.000 0.188 140 N C 1.462 176.989 175.510 0.027 0.000 1.146 140 N CA 0.989 54.073 53.050 0.056 0.000 0.893 140 N CB -0.220 38.340 38.487 0.121 0.000 0.975 140 N HN 0.425 nan 8.380 nan 0.000 0.451 141 G N -0.723 108.117 108.800 0.066 0.000 2.213 141 G HA2 -0.289 3.677 3.960 0.009 0.000 0.236 141 G HA3 -0.289 3.677 3.960 0.009 0.000 0.236 141 G C -0.312 174.698 174.900 0.183 0.000 0.991 141 G CA 0.031 45.149 45.100 0.030 0.000 0.629 141 G HN 0.485 nan 8.290 nan 0.000 0.517 142 E N -0.049 120.308 120.200 0.262 0.000 2.415 142 E HA 0.261 4.616 4.350 0.009 0.000 0.262 142 E C 0.250 177.076 176.600 0.376 0.000 1.038 142 E CA -0.584 56.013 56.400 0.328 0.000 0.921 142 E CB 0.548 30.457 29.700 0.349 0.000 0.950 142 E HN 0.354 nan 8.360 nan 0.000 0.438 143 Y N 1.462 121.893 120.300 0.218 0.000 2.805 143 Y HA 0.030 4.585 4.550 0.009 0.000 0.331 143 Y C 0.394 176.227 175.900 -0.111 0.000 1.241 143 Y CA 0.321 58.457 58.100 0.060 0.000 1.546 143 Y CB 0.437 38.922 38.460 0.042 0.000 1.248 143 Y HN 0.483 nan 8.280 nan 0.000 0.559 144 A N 4.458 126.655 122.820 -1.039 0.000 2.571 144 A HA 0.634 4.960 4.320 0.009 0.000 0.274 144 A C 0.912 177.876 177.584 -1.034 0.000 1.196 144 A CA 0.427 51.742 52.037 -1.203 0.000 0.957 144 A CB -0.606 17.433 19.000 -1.602 0.000 1.150 144 A HN 1.701 nan 8.150 nan 0.000 0.539 145 G N -0.468 107.415 108.800 -1.529 0.000 2.378 145 G HA2 0.328 4.293 3.960 0.009 0.000 0.198 145 G HA3 0.328 4.293 3.960 0.009 0.000 0.198 145 G C -0.520 174.275 174.900 -0.175 0.000 1.223 145 G CA -0.187 44.492 45.100 -0.702 0.000 1.088 145 G HN 1.660 nan 8.290 nan 0.000 0.530 146 F N -1.547 118.306 119.950 -0.162 0.000 2.686 146 F HA 0.731 5.263 4.527 0.009 0.000 0.311 146 F C -0.858 174.929 175.800 -0.022 0.000 1.128 146 F CA -1.037 56.929 58.000 -0.056 0.000 0.946 146 F CB 1.464 40.524 39.000 0.100 0.000 1.336 146 F HN 0.516 nan 8.300 nan 0.000 0.457 147 D N 1.724 122.197 120.400 0.122 0.000 2.367 147 D HA 0.100 4.745 4.640 0.009 0.000 0.255 147 D C 0.492 176.836 176.300 0.072 0.000 1.300 147 D CA 0.442 54.464 54.000 0.036 0.000 0.959 147 D CB 0.544 41.403 40.800 0.098 0.000 1.064 147 D HN 0.711 nan 8.370 nan 0.000 0.509 148 E N 1.176 121.285 120.200 -0.152 0.000 2.516 148 E HA -0.074 4.281 4.350 0.009 0.000 0.199 148 E C 1.437 178.065 176.600 0.048 0.000 1.069 148 E CA 0.581 56.936 56.400 -0.074 0.000 0.876 148 E CB 0.199 29.752 29.700 -0.245 0.000 0.843 148 E HN 0.555 nan 8.360 nan 0.000 0.530 149 T N -2.045 112.538 114.554 0.048 0.000 3.081 149 T HA 0.031 4.387 4.350 0.009 0.000 0.250 149 T C 0.867 175.626 174.700 0.097 0.000 1.100 149 T CA -0.307 61.828 62.100 0.060 0.000 1.038 149 T CB 0.267 69.157 68.868 0.037 0.000 0.962 149 T HN -0.153 nan 8.240 nan 0.000 0.516 150 Q N 1.955 121.839 119.800 0.140 0.000 2.332 150 Q HA 0.205 4.550 4.340 0.009 0.000 0.263 150 Q C -1.750 174.342 176.000 0.154 0.000 0.979 150 Q CA -1.881 54.020 55.803 0.163 0.000 0.885 150 Q CB 1.375 30.235 28.738 0.204 0.000 1.218 150 Q HN 0.178 nan 8.270 nan 0.000 0.405 151 P HA -0.144 nan 4.420 nan 0.000 0.216 151 P C 1.080 178.421 177.300 0.068 0.000 1.150 151 P CA 1.616 64.764 63.100 0.081 0.000 0.837 151 P CB 0.105 31.835 31.700 0.050 0.000 0.786 152 T N -3.786 110.827 114.554 0.097 0.000 3.163 152 T HA 0.121 4.476 4.350 0.009 0.000 0.260 152 T C 1.600 176.401 174.700 0.168 0.000 1.156 152 T CA 0.769 62.901 62.100 0.054 0.000 1.072 152 T CB -0.761 68.158 68.868 0.084 0.000 0.937 152 T HN 0.004 nan 8.240 nan 0.000 0.528 153 A N 0.635 123.615 122.820 0.266 0.000 2.218 153 A HA 0.308 4.633 4.320 0.009 0.000 0.209 153 A C 0.842 178.718 177.584 0.486 0.000 1.168 153 A CA -0.108 52.193 52.037 0.441 0.000 0.804 153 A CB 0.061 19.337 19.000 0.460 0.000 0.834 153 A HN 0.643 nan 8.150 nan 0.000 0.482 154 E N -0.106 120.272 120.200 0.297 0.000 2.339 154 E HA 0.432 4.787 4.350 0.009 0.000 0.262 154 E C -0.450 176.195 176.600 0.076 0.000 0.934 154 E CA -0.687 55.860 56.400 0.245 0.000 0.802 154 E CB 1.499 31.285 29.700 0.142 0.000 1.275 154 E HN 0.289 nan 8.360 nan 0.000 0.427 155 S N -0.286 115.474 115.700 0.100 0.000 2.560 155 S HA 0.339 4.814 4.470 0.009 0.000 0.284 155 S C 1.063 175.620 174.600 -0.071 0.000 1.327 155 S CA 0.114 58.306 58.200 -0.013 0.000 1.055 155 S CB 0.663 63.898 63.200 0.058 0.000 0.868 155 S HN 0.963 nan 8.310 nan 0.000 0.506 156 G N 2.026 110.748 108.800 -0.130 0.000 2.143 156 G HA2 -0.191 3.774 3.960 0.009 0.000 0.248 156 G HA3 -0.191 3.774 3.960 0.009 0.000 0.248 156 G C 0.904 175.733 174.900 -0.118 0.000 0.991 156 G CA 0.332 45.368 45.100 -0.108 0.000 0.689 156 G HN 1.467 nan 8.290 nan 0.000 0.522 157 G N 0.123 108.823 108.800 -0.165 0.000 2.442 157 G HA2 -0.154 3.811 3.960 0.009 0.000 0.219 157 G HA3 -0.154 3.811 3.960 0.009 0.000 0.219 157 G C 1.634 176.459 174.900 -0.123 0.000 1.141 157 G CA 1.601 46.622 45.100 -0.131 0.000 0.763 157 G HN 0.616 nan 8.290 nan 0.000 0.554 158 K N 0.075 120.391 120.400 -0.140 0.000 2.057 158 K HA -0.030 4.295 4.320 0.009 0.000 0.207 158 K C 2.769 179.298 176.600 -0.119 0.000 1.049 158 K CA 0.974 57.192 56.287 -0.115 0.000 0.931 158 K CB -0.402 32.043 32.500 -0.091 0.000 0.714 158 K HN 0.268 nan 8.250 nan 0.000 0.440 159 G N 1.713 110.450 108.800 -0.106 0.000 2.422 159 G HA2 -0.248 3.717 3.960 0.009 0.000 0.218 159 G HA3 -0.248 3.717 3.960 0.009 0.000 0.218 159 G C 1.259 176.100 174.900 -0.099 0.000 1.146 159 G CA 0.687 45.732 45.100 -0.093 0.000 0.769 159 G HN 0.219 nan 8.290 nan 0.000 0.547 160 K N -0.026 120.316 120.400 -0.096 0.000 2.097 160 K HA 0.001 4.326 4.320 0.009 0.000 0.206 160 K C 2.535 179.052 176.600 -0.139 0.000 1.049 160 K CA 0.943 57.176 56.287 -0.089 0.000 0.933 160 K CB -0.260 32.204 32.500 -0.060 0.000 0.717 160 K HN 0.201 nan 8.250 nan 0.000 0.442 161 V N 1.820 121.613 119.914 -0.202 0.000 2.343 161 V HA -0.238 3.888 4.120 0.009 0.000 0.247 161 V C 2.149 178.006 176.094 -0.396 0.000 1.051 161 V CA 1.618 63.681 62.300 -0.395 0.000 1.036 161 V CB -0.357 31.156 31.823 -0.516 0.000 0.654 161 V HN 0.284 nan 8.190 nan 0.000 0.451 162 I N -0.210 120.198 120.570 -0.270 0.000 2.286 162 I HA -0.256 3.920 4.170 0.009 0.000 0.248 162 I C 2.564 178.606 176.117 -0.125 0.000 1.115 162 I CA 1.658 62.834 61.300 -0.206 0.000 1.392 162 I CB -0.400 37.519 38.000 -0.134 0.000 1.065 162 I HN 0.300 nan 8.210 nan 0.000 0.418 163 K N 1.516 121.852 120.400 -0.106 0.000 2.057 163 K HA -0.176 4.150 4.320 0.009 0.000 0.207 163 K C 2.179 178.741 176.600 -0.064 0.000 1.049 163 K CA 1.393 57.641 56.287 -0.065 0.000 0.931 163 K CB -0.068 32.397 32.500 -0.057 0.000 0.714 163 K HN 0.255 nan 8.250 nan 0.000 0.440 164 L N 0.959 122.122 121.223 -0.100 0.000 2.046 164 L HA -0.198 4.148 4.340 0.009 0.000 0.208 164 L C 2.425 179.253 176.870 -0.070 0.000 1.077 164 L CA 1.002 55.791 54.840 -0.086 0.000 0.747 164 L CB -0.381 41.618 42.059 -0.099 0.000 0.896 164 L HN 0.235 nan 8.230 nan 0.000 0.432 165 L N -0.407 120.764 121.223 -0.087 0.000 2.083 165 L HA -0.215 4.130 4.340 0.009 0.000 0.209 165 L C 2.621 179.583 176.870 0.153 0.000 1.083 165 L CA 1.374 56.260 54.840 0.077 0.000 0.752 165 L CB -0.431 41.590 42.059 -0.063 0.000 0.899 165 L HN 0.225 nan 8.230 nan 0.000 0.433 166 K N 0.067 120.527 120.400 0.101 0.000 2.097 166 K HA -0.168 4.157 4.320 0.009 0.000 0.205 166 K C 1.924 178.583 176.600 0.099 0.000 1.050 166 K CA 1.344 57.701 56.287 0.117 0.000 0.938 166 K CB -0.069 32.474 32.500 0.072 0.000 0.718 166 K HN 0.384 nan 8.250 nan 0.000 0.442 167 E N 0.596 120.819 120.200 0.039 0.000 2.208 167 E HA -0.148 4.207 4.350 0.009 0.000 0.193 167 E C 1.897 178.486 176.600 -0.020 0.000 0.988 167 E CA 0.777 57.207 56.400 0.051 0.000 0.828 167 E CB 0.152 29.848 29.700 -0.006 0.000 0.763 167 E HN 0.203 nan 8.360 nan 0.000 0.478 168 K N 0.046 120.331 120.400 -0.193 0.000 2.128 168 K HA -0.003 4.322 4.320 0.009 0.000 0.202 168 K C 1.043 177.172 176.600 -0.785 0.000 1.050 168 K CA 0.758 56.728 56.287 -0.528 0.000 0.966 168 K CB 0.234 32.291 32.500 -0.739 0.000 0.759 168 K HN 0.007 nan 8.250 nan 0.000 0.454 169 F N -0.285 119.459 119.950 -0.343 0.000 2.704 169 F HA 0.255 4.787 4.527 0.009 0.000 0.304 169 F C -0.196 175.284 175.800 -0.534 0.000 1.094 169 F CA -0.090 57.551 58.000 -0.599 0.000 1.275 169 F CB 0.082 38.418 39.000 -1.106 0.000 1.073 169 F HN 0.114 nan 8.300 nan 0.000 0.586 170 H N -1.064 117.868 119.070 -0.230 0.000 2.770 170 H HA -0.190 4.371 4.556 0.009 0.000 0.309 170 H C -0.348 174.945 175.328 -0.059 0.000 1.206 170 H CA -0.482 55.497 56.048 -0.114 0.000 1.147 170 H CB -1.977 27.739 29.762 -0.077 0.000 1.422 170 H HN 0.047 nan 8.280 nan 0.000 0.420 171 F N 1.562 121.632 119.950 0.200 0.000 2.607 171 F HA -0.059 4.473 4.527 0.009 0.000 0.374 171 F C 1.990 177.830 175.800 0.067 0.000 1.104 171 F CA 0.836 58.905 58.000 0.114 0.000 1.296 171 F CB 0.574 39.623 39.000 0.081 0.000 1.085 171 F HN 0.266 nan 8.300 nan 0.000 0.584 172 K N 0.415 120.963 120.400 0.247 0.000 2.314 172 K HA 0.046 4.371 4.320 0.009 0.000 0.198 172 K C 0.285 176.941 176.600 0.093 0.000 1.045 172 K CA 0.658 57.023 56.287 0.130 0.000 0.988 172 K CB 0.308 32.864 32.500 0.093 0.000 0.783 172 K HN 0.311 nan 8.250 nan 0.000 0.484 173 K N 1.500 121.951 120.400 0.085 0.000 2.764 173 K HA 0.321 4.647 4.320 0.009 0.000 0.239 173 K C -1.998 174.579 176.600 -0.038 0.000 1.048 173 K CA -0.382 55.915 56.287 0.018 0.000 1.057 173 K CB 0.938 33.431 32.500 -0.013 0.000 1.251 173 K HN 0.294 nan 8.250 nan 0.000 0.524 174 I N 5.255 125.812 120.570 -0.023 0.000 2.321 174 I HA 0.497 4.673 4.170 0.009 0.000 0.291 174 I C -0.975 175.099 176.117 -0.071 0.000 0.998 174 I CA -0.745 60.498 61.300 -0.096 0.000 1.227 174 I CB 0.500 38.462 38.000 -0.063 0.000 1.368 174 I HN 0.567 nan 8.210 nan 0.000 0.466 175 I N 7.659 128.161 120.570 -0.113 0.000 2.460 175 I HA 0.363 4.539 4.170 0.009 0.000 0.298 175 I C -0.369 175.701 176.117 -0.078 0.000 0.989 175 I CA -0.810 60.449 61.300 -0.069 0.000 1.173 175 I CB 1.964 39.906 38.000 -0.097 0.000 1.338 175 I HN 0.580 nan 8.210 nan 0.000 0.456 176 M N 7.420 127.039 119.600 0.033 0.000 2.268 176 M HA 0.563 5.048 4.480 0.009 0.000 0.344 176 M C -1.357 175.006 176.300 0.105 0.000 1.106 176 M CA 0.130 55.479 55.300 0.082 0.000 1.010 176 M CB 1.021 33.744 32.600 0.205 0.000 1.649 176 M HN 0.363 nan 8.290 nan 0.000 0.443 177 I N 4.574 125.136 120.570 -0.013 0.000 2.447 177 I HA 0.817 4.993 4.170 0.009 0.000 0.287 177 I C 0.061 176.297 176.117 0.198 0.000 1.023 177 I CA -0.604 60.682 61.300 -0.023 0.000 1.083 177 I CB 1.745 39.631 38.000 -0.189 0.000 1.245 177 I HN 0.857 nan 8.210 nan 0.000 0.434 178 G N 4.030 113.019 108.800 0.315 0.000 2.608 178 G HA2 0.231 4.196 3.960 0.009 0.000 0.291 178 G HA3 0.231 4.196 3.960 0.009 0.000 0.291 178 G C -0.410 174.744 174.900 0.422 0.000 1.425 178 G CA -0.376 44.955 45.100 0.385 0.000 0.787 178 G HN 0.585 nan 8.290 nan 0.000 0.484 179 D N -0.886 119.729 120.400 0.358 0.000 2.355 179 D HA 0.193 4.839 4.640 0.009 0.000 0.206 179 D C 1.083 177.560 176.300 0.294 0.000 1.010 179 D CA 0.748 54.939 54.000 0.318 0.000 0.875 179 D CB 0.667 41.620 40.800 0.256 0.000 0.966 179 D HN 0.650 nan 8.370 nan 0.000 0.512 180 G N -0.283 108.662 108.800 0.242 0.000 2.820 180 G HA2 0.484 4.449 3.960 0.009 0.000 0.291 180 G HA3 0.484 4.449 3.960 0.009 0.000 0.291 180 G C 0.833 175.780 174.900 0.079 0.000 1.323 180 G CA -0.116 45.077 45.100 0.155 0.000 1.055 180 G HN 0.100 nan 8.290 nan 0.000 0.520 181 A N -0.763 122.074 122.820 0.028 0.000 1.940 181 A HA -0.065 4.261 4.320 0.009 0.000 0.219 181 A C 2.545 180.072 177.584 -0.094 0.000 1.176 181 A CA 3.017 55.029 52.037 -0.041 0.000 0.631 181 A CB -1.294 17.695 19.000 -0.019 0.000 0.814 181 A HN 1.158 nan 8.150 nan 0.000 0.446 182 T N -2.108 112.410 114.554 -0.060 0.000 2.881 182 T HA -0.155 4.200 4.350 0.009 0.000 0.270 182 T C 1.295 175.924 174.700 -0.119 0.000 1.068 182 T CA 1.533 63.578 62.100 -0.091 0.000 1.131 182 T CB -0.430 68.384 68.868 -0.091 0.000 0.871 182 T HN 0.485 nan 8.240 nan 0.000 0.479 183 D N 0.770 121.112 120.400 -0.096 0.000 2.137 183 D HA 0.030 4.676 4.640 0.009 0.000 0.202 183 D C 2.019 178.000 176.300 -0.531 0.000 0.970 183 D CA 0.911 54.855 54.000 -0.092 0.000 0.837 183 D CB -0.284 40.642 40.800 0.210 0.000 0.981 183 D HN 0.396 nan 8.370 nan 0.000 0.475 184 M N 0.996 120.047 119.600 -0.915 0.000 2.159 184 M HA -0.144 4.341 4.480 0.009 0.000 0.263 184 M C 1.460 177.406 176.300 -0.588 0.000 1.063 184 M CA 1.467 55.937 55.300 -1.383 0.000 1.110 184 M CB 0.090 32.209 32.600 -0.801 0.000 1.374 184 M HN -0.126 nan 8.290 nan 0.000 0.411 185 E N -0.175 119.821 120.200 -0.340 0.000 2.478 185 E HA -0.039 4.316 4.350 0.009 0.000 0.198 185 E C 1.411 177.920 176.600 -0.152 0.000 1.046 185 E CA 0.496 56.781 56.400 -0.192 0.000 0.870 185 E CB -0.028 29.592 29.700 -0.134 0.000 0.818 185 E HN 0.591 nan 8.360 nan 0.000 0.527 186 A N 0.352 123.071 122.820 -0.169 0.000 2.238 186 A HA 0.015 4.341 4.320 0.009 0.000 0.208 186 A C 0.817 178.366 177.584 -0.058 0.000 1.177 186 A CA -0.057 51.921 52.037 -0.098 0.000 0.804 186 A CB -0.054 18.903 19.000 -0.072 0.000 0.823 186 A HN 0.305 nan 8.150 nan 0.000 0.482 187 C N 2.368 121.628 119.300 -0.067 0.000 2.356 187 C HA 0.615 5.081 4.460 0.009 0.000 0.324 187 C C -2.376 172.608 174.990 -0.010 0.000 1.167 187 C CA -2.394 56.625 59.018 0.002 0.000 1.420 187 C CB 0.430 28.224 27.740 0.089 0.000 2.036 187 C HN 0.458 nan 8.230 nan 0.000 0.435 188 P HA 0.312 nan 4.420 nan 0.000 0.274 188 P C -2.193 175.093 177.300 -0.024 0.000 1.256 188 P CA -0.893 62.205 63.100 -0.003 0.000 0.795 188 P CB 0.496 32.196 31.700 -0.001 0.000 1.038 189 P HA 0.007 nan 4.420 nan 0.000 0.237 189 P C 0.589 177.890 177.300 0.000 0.000 1.178 189 P CA 0.516 63.608 63.100 -0.014 0.000 0.766 189 P CB -0.078 31.607 31.700 -0.025 0.000 0.876 190 A N 1.008 123.829 122.820 0.003 0.000 2.448 190 A HA 0.031 4.357 4.320 0.009 0.000 0.239 190 A C 1.195 178.807 177.584 0.046 0.000 1.080 190 A CA 0.203 52.252 52.037 0.021 0.000 0.779 190 A CB -0.005 19.019 19.000 0.040 0.000 1.026 190 A HN -0.009 nan 8.150 nan 0.000 0.499 191 D N -0.003 120.425 120.400 0.047 0.000 2.323 191 D HA 0.317 4.962 4.640 0.009 0.000 0.209 191 D C 0.551 176.910 176.300 0.098 0.000 0.973 191 D CA 1.640 55.676 54.000 0.061 0.000 0.874 191 D CB 0.249 41.075 40.800 0.044 0.000 0.930 191 D HN 0.726 nan 8.370 nan 0.000 0.521 192 A N 0.072 122.962 122.820 0.118 0.000 2.608 192 A HA 0.534 4.859 4.320 0.009 0.000 0.292 192 A C -2.016 175.723 177.584 0.258 0.000 1.066 192 A CA -0.709 51.444 52.037 0.194 0.000 0.676 192 A CB 1.447 20.524 19.000 0.128 0.000 1.277 192 A HN -0.003 nan 8.150 nan 0.000 0.413 193 F N 0.933 120.992 119.950 0.181 0.000 2.556 193 F HA 0.808 5.341 4.527 0.009 0.000 0.314 193 F C -1.394 174.558 175.800 0.253 0.000 1.106 193 F CA -1.098 56.999 58.000 0.162 0.000 0.911 193 F CB 1.400 40.485 39.000 0.141 0.000 1.190 193 F HN 0.445 nan 8.300 nan 0.000 0.448 194 I N 5.475 125.589 120.570 -0.760 0.000 2.410 194 I HA 0.418 4.593 4.170 0.009 0.000 0.286 194 I C 0.460 175.966 176.117 -1.018 0.000 1.009 194 I CA -0.896 60.044 61.300 -0.600 0.000 1.111 194 I CB 1.551 39.417 38.000 -0.223 0.000 1.262 194 I HN 0.821 nan 8.210 nan 0.000 0.443 195 G N 5.072 113.377 108.800 -0.825 0.000 2.467 195 G HA2 0.384 4.349 3.960 0.009 0.000 0.257 195 G HA3 0.384 4.349 3.960 0.009 0.000 0.257 195 G C -1.298 173.310 174.900 -0.487 0.000 1.227 195 G CA -0.045 44.838 45.100 -0.362 0.000 0.835 195 G HN 0.433 nan 8.290 nan 0.000 0.556 196 F N 1.581 121.256 119.950 -0.458 0.000 2.507 196 F HA 0.593 5.125 4.527 0.008 0.000 0.328 196 F C 0.592 176.148 175.800 -0.406 0.000 1.136 196 F CA -1.049 56.634 58.000 -0.529 0.000 0.930 196 F CB 2.200 41.035 39.000 -0.274 0.000 1.166 196 F HN 0.511 nan 8.300 nan 0.000 0.436 197 G N 2.971 111.049 108.800 -1.203 0.000 3.774 197 G HA2 0.214 4.180 3.960 0.009 0.000 0.287 197 G HA3 0.214 4.180 3.960 0.009 0.000 0.287 197 G C 1.163 175.584 174.900 -0.799 0.000 1.030 197 G CA 0.207 44.925 45.100 -0.637 0.000 0.824 197 G HN 0.985 nan 8.290 nan 0.000 0.518 198 G N 1.150 108.951 108.800 -1.665 0.000 2.450 198 G HA2 -0.209 3.756 3.960 0.009 0.000 0.220 198 G HA3 -0.209 3.756 3.960 0.009 0.000 0.220 198 G C 1.550 176.237 174.900 -0.354 0.000 1.130 198 G CA 0.890 45.412 45.100 -0.964 0.000 0.760 198 G HN 0.396 nan 8.290 nan 0.000 0.557 199 N N -0.746 117.822 118.700 -0.221 0.000 2.420 199 N HA 0.087 4.832 4.740 0.009 0.000 0.185 199 N C -0.012 175.470 175.510 -0.046 0.000 1.033 199 N CA 0.605 53.638 53.050 -0.028 0.000 0.879 199 N CB 0.733 39.278 38.487 0.097 0.000 1.071 199 N HN 0.113 nan 8.380 nan 0.000 0.437 200 V N 1.659 121.544 119.914 -0.048 0.000 2.808 200 V HA 0.399 4.524 4.120 0.009 0.000 0.308 200 V C -0.569 175.519 176.094 -0.010 0.000 1.099 200 V CA -0.691 61.598 62.300 -0.018 0.000 0.920 200 V CB 2.823 34.658 31.823 0.021 0.000 1.014 200 V HN 0.010 nan 8.190 nan 0.000 0.425 201 I N 4.297 124.871 120.570 0.007 0.000 2.337 201 I HA 0.407 4.582 4.170 0.009 0.000 0.291 201 I C 0.457 176.613 176.117 0.064 0.000 1.046 201 I CA -0.211 61.130 61.300 0.068 0.000 1.324 201 I CB 0.753 38.780 38.000 0.045 0.000 1.409 201 I HN 0.460 nan 8.210 nan 0.000 0.494 202 R N 4.946 125.512 120.500 0.110 0.000 2.230 202 R HA 0.122 4.467 4.340 0.009 0.000 0.337 202 R C 0.769 177.081 176.300 0.020 0.000 1.063 202 R CA -0.481 55.662 56.100 0.072 0.000 0.935 202 R CB 1.062 31.426 30.300 0.108 0.000 1.121 202 R HN 0.505 nan 8.270 nan 0.000 0.486 203 Q N 2.476 122.263 119.800 -0.022 0.000 2.152 203 Q HA -0.286 4.059 4.340 0.009 0.000 0.206 203 Q C 1.905 177.857 176.000 -0.080 0.000 0.985 203 Q CA 2.150 57.908 55.803 -0.075 0.000 0.863 203 Q CB 0.134 28.840 28.738 -0.055 0.000 0.904 203 Q HN 0.699 nan 8.270 nan 0.000 0.422 204 Q N -1.536 118.243 119.800 -0.034 0.000 2.124 204 Q HA -0.123 4.222 4.340 0.009 0.000 0.202 204 Q C 1.774 177.762 176.000 -0.020 0.000 0.977 204 Q CA 1.838 57.625 55.803 -0.026 0.000 0.850 204 Q CB -0.327 28.407 28.738 -0.007 0.000 0.901 204 Q HN 0.264 nan 8.270 nan 0.000 0.429 205 V N 1.386 121.308 119.914 0.015 0.000 2.323 205 V HA -0.215 3.910 4.120 0.009 0.000 0.244 205 V C 2.472 178.539 176.094 -0.045 0.000 1.041 205 V CA 2.012 64.371 62.300 0.099 0.000 1.025 205 V CB -0.699 31.296 31.823 0.286 0.000 0.656 205 V HN 0.414 nan 8.190 nan 0.000 0.451 206 K N 0.093 120.266 120.400 -0.378 0.000 2.103 206 K HA -0.248 4.078 4.320 0.009 0.000 0.207 206 K C 1.733 178.100 176.600 -0.388 0.000 1.048 206 K CA 2.014 57.773 56.287 -0.880 0.000 0.930 206 K CB -0.203 31.710 32.500 -0.979 0.000 0.716 206 K HN 0.432 nan 8.250 nan 0.000 0.444 207 D N 0.109 120.378 120.400 -0.218 0.000 2.224 207 D HA -0.074 4.572 4.640 0.009 0.000 0.205 207 D C 1.237 177.487 176.300 -0.084 0.000 0.965 207 D CA 0.781 54.702 54.000 -0.132 0.000 0.852 207 D CB 0.034 40.777 40.800 -0.095 0.000 0.947 207 D HN 0.304 nan 8.370 nan 0.000 0.494 208 N N 0.036 118.705 118.700 -0.051 0.000 2.348 208 N HA 0.098 4.843 4.740 0.009 0.000 0.183 208 N C 0.527 176.057 175.510 0.033 0.000 1.094 208 N CA -0.022 53.020 53.050 -0.013 0.000 0.885 208 N CB 0.852 39.335 38.487 -0.006 0.000 1.065 208 N HN -0.027 nan 8.380 nan 0.000 0.472 209 A N 1.459 124.340 122.820 0.102 0.000 2.462 209 A HA 0.147 4.472 4.320 0.009 0.000 0.243 209 A C 1.109 178.730 177.584 0.061 0.000 1.076 209 A CA -0.052 52.121 52.037 0.227 0.000 0.773 209 A CB 0.637 19.910 19.000 0.454 0.000 1.010 209 A HN 0.101 nan 8.150 nan 0.000 0.493 210 K N 0.527 120.921 120.400 -0.009 0.000 2.167 210 K HA -0.032 4.293 4.320 0.009 0.000 0.203 210 K C -0.734 175.524 176.600 -0.570 0.000 1.052 210 K CA 1.020 57.088 56.287 -0.365 0.000 0.956 210 K CB 0.109 32.307 32.500 -0.504 0.000 0.735 210 K HN 0.765 nan 8.250 nan 0.000 0.451 211 W N -0.081 121.274 121.300 0.091 0.000 2.656 211 W HA 0.408 5.069 4.660 0.001 0.000 0.327 211 W C -0.903 175.659 176.519 0.071 0.000 1.041 211 W CA -0.954 56.421 57.345 0.050 0.000 1.229 211 W CB 0.946 30.404 29.460 -0.004 0.000 1.397 211 W HN -0.155 nan 8.180 nan 0.000 0.479 212 Y N 5.011 125.396 120.300 0.142 0.000 2.442 212 Y HA 0.595 5.150 4.550 0.008 0.000 0.330 212 Y C -0.691 175.221 175.900 0.021 0.000 1.100 212 Y CA -1.638 56.483 58.100 0.035 0.000 1.034 212 Y CB 1.278 39.746 38.460 0.013 0.000 1.285 212 Y HN 0.420 nan 8.280 nan 0.000 0.440 213 I N 1.207 121.539 120.570 -0.396 0.000 3.042 213 I HA 0.694 4.869 4.170 0.009 0.000 0.310 213 I C -0.229 175.567 176.117 -0.535 0.000 1.117 213 I CA -0.662 60.478 61.300 -0.267 0.000 1.003 213 I CB 2.774 40.700 38.000 -0.122 0.000 1.228 213 I HN 0.665 nan 8.210 nan 0.000 0.443 214 T N -2.618 111.713 114.554 -0.372 0.000 3.043 214 T HA 0.307 4.663 4.350 0.009 0.000 0.272 214 T C -0.082 174.361 174.700 -0.428 0.000 0.990 214 T CA -0.026 61.760 62.100 -0.524 0.000 0.897 214 T CB -0.112 68.595 68.868 -0.268 0.000 1.111 214 T HN 0.719 nan 8.240 nan 0.000 0.529 215 D N -0.311 119.963 120.400 -0.209 0.000 2.966 215 D HA 0.302 4.947 4.640 0.009 0.000 0.222 215 D C -0.317 176.010 176.300 0.045 0.000 1.292 215 D CA -0.634 53.336 54.000 -0.051 0.000 0.907 215 D CB 1.377 42.161 40.800 -0.025 0.000 1.621 215 D HN -0.100 nan 8.370 nan 0.000 0.557 216 F N 1.932 122.000 119.950 0.197 0.000 2.333 216 F HA -0.113 4.419 4.527 0.008 0.000 0.300 216 F C 2.333 178.115 175.800 -0.031 0.000 1.083 216 F CA 0.444 58.460 58.000 0.027 0.000 1.395 216 F CB -0.383 38.575 39.000 -0.071 0.000 1.056 216 F HN 0.338 nan 8.300 nan 0.000 0.529 217 V N 0.190 120.201 119.914 0.162 0.000 2.469 217 V HA -0.302 3.823 4.120 0.009 0.000 0.251 217 V C 2.306 178.430 176.094 0.051 0.000 1.064 217 V CA 2.395 64.748 62.300 0.088 0.000 1.066 217 V CB -0.352 31.510 31.823 0.064 0.000 0.667 217 V HN 0.450 nan 8.190 nan 0.000 0.461 218 E N -0.537 119.683 120.200 0.034 0.000 2.209 218 E HA -0.219 4.137 4.350 0.009 0.000 0.196 218 E C 1.952 178.539 176.600 -0.022 0.000 0.993 218 E CA 1.544 57.947 56.400 0.006 0.000 0.819 218 E CB -0.153 29.545 29.700 -0.003 0.000 0.745 218 E HN 0.705 nan 8.360 nan 0.000 0.477 219 L N 0.306 121.488 121.223 -0.068 0.000 2.446 219 L HA 0.062 4.408 4.340 0.009 0.000 0.219 219 L C 0.979 177.853 176.870 0.007 0.000 1.116 219 L CA -0.045 54.670 54.840 -0.208 0.000 0.844 219 L CB 0.143 41.796 42.059 -0.676 0.000 0.970 219 L HN 0.121 nan 8.230 nan 0.000 0.457 220 L N 1.354 122.606 121.223 0.049 0.000 2.511 220 L HA 0.154 4.500 4.340 0.009 0.000 0.239 220 L C 1.036 177.977 176.870 0.118 0.000 1.400 220 L CA -0.549 54.359 54.840 0.114 0.000 1.226 220 L CB -0.775 41.328 42.059 0.074 0.000 1.475 220 L HN 0.055 nan 8.230 nan 0.000 0.428 221 G N 0.000 108.896 108.800 0.160 0.000 5.446 221 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 221 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 221 G CA 0.000 45.130 45.100 0.050 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925