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 1xeu_1_A DATA FIRST_RESID 35 DATA SEQUENCE ESIQRPTPIN QVFPDPGLAN AVKQNLGKQS VTDLVSQKEL SGVQNFNGDN DATA SEQUENCE SNIQSLAGMQ FFTNLKELHL SHNQISDLSP LKDLTKLEEL SVNRNRLKNL DATA SEQUENCE NGIPSACLSR LFLDNNELRD TDSLIHLKNL EILSIRNNKL KSIVMLGFLS DATA SEQUENCE KLEVLDLHGN EITNTGGLTR LKKVNWIDLT GQKCVNEPVK YQPELYITNT DATA SEQUENCE VKDPDGRWIS PYYISNGGSY VDGCVLWELP VYTDEVSYKF SEYINVGETE DATA SEQUENCE AIFDGTVTQP IKN 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.707 176.600 0.178 0.000 1.382 35 E CA 0.000 56.432 56.400 0.054 0.000 0.976 35 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 36 S N 2.235 118.014 115.700 0.132 0.000 2.569 36 S HA 0.206 4.681 4.470 0.008 0.000 0.274 36 S C 0.892 175.529 174.600 0.062 0.000 1.353 36 S CA -0.206 58.059 58.200 0.108 0.000 1.023 36 S CB 0.241 63.460 63.200 0.031 0.000 0.876 36 S HN 0.506 nan 8.310 nan 0.000 0.540 37 I N -0.463 120.011 120.570 -0.160 0.000 2.499 37 I HA 0.298 4.473 4.170 0.008 0.000 0.296 37 I C 1.047 177.065 176.117 -0.164 0.000 0.992 37 I CA -0.737 60.373 61.300 -0.315 0.000 1.297 37 I CB 0.682 38.304 38.000 -0.631 0.000 1.410 37 I HN 0.537 nan 8.210 nan 0.000 0.507 38 Q N 2.744 122.468 119.800 -0.127 0.000 2.172 38 Q HA 0.055 4.399 4.340 0.008 0.000 0.200 38 Q C -0.105 175.848 176.000 -0.079 0.000 0.964 38 Q CA 1.220 56.975 55.803 -0.079 0.000 0.855 38 Q CB 0.236 28.941 28.738 -0.056 0.000 0.918 38 Q HN 0.660 nan 8.270 nan 0.000 0.444 39 R N -0.807 119.632 120.500 -0.101 0.000 2.739 39 R HA 0.334 4.679 4.340 0.008 0.000 0.271 39 R C -2.797 173.445 176.300 -0.097 0.000 1.010 39 R CA -1.923 54.128 56.100 -0.081 0.000 0.897 39 R CB 0.501 30.765 30.300 -0.060 0.000 1.236 39 R HN -0.174 nan 8.270 nan 0.000 0.466 40 P HA -0.010 nan 4.420 nan 0.000 0.259 40 P C -0.908 176.349 177.300 -0.072 0.000 1.163 40 P CA 0.551 63.612 63.100 -0.065 0.000 0.760 40 P CB 0.432 32.110 31.700 -0.038 0.000 0.762 41 T N 4.830 119.333 114.554 -0.085 0.000 2.900 41 T HA 0.482 4.837 4.350 0.008 0.000 0.295 41 T C -2.723 171.950 174.700 -0.044 0.000 1.044 41 T CA -1.886 60.165 62.100 -0.082 0.000 0.995 41 T CB 1.619 70.401 68.868 -0.143 0.000 1.072 41 T HN 0.077 nan 8.240 nan 0.000 0.473 42 P HA 0.271 nan 4.420 nan 0.000 0.269 42 P C 0.827 178.150 177.300 0.038 0.000 1.209 42 P CA -0.211 62.896 63.100 0.011 0.000 0.776 42 P CB 0.481 32.188 31.700 0.011 0.000 0.876 43 I N 2.396 123.020 120.570 0.090 0.000 2.118 43 I HA -0.322 3.852 4.170 0.008 0.000 0.241 43 I C 1.913 178.156 176.117 0.210 0.000 1.070 43 I CA 2.004 63.418 61.300 0.191 0.000 1.327 43 I CB -0.827 37.288 38.000 0.192 0.000 1.034 43 I HN 0.534 nan 8.210 nan 0.000 0.405 44 N N 0.678 119.462 118.700 0.139 0.000 2.724 44 N HA -0.213 4.532 4.740 0.008 0.000 0.198 44 N C 1.519 177.077 175.510 0.080 0.000 1.301 44 N CA 0.491 53.614 53.050 0.121 0.000 0.942 44 N CB 0.018 38.554 38.487 0.082 0.000 1.033 44 N HN 0.601 nan 8.380 nan 0.000 0.447 45 Q N -0.498 119.330 119.800 0.047 0.000 2.477 45 Q HA 0.128 4.472 4.340 0.008 0.000 0.252 45 Q C 1.893 177.844 176.000 -0.081 0.000 0.869 45 Q CA -0.029 55.766 55.803 -0.012 0.000 0.969 45 Q CB 0.623 29.341 28.738 -0.033 0.000 1.144 45 Q HN 0.216 nan 8.270 nan 0.000 0.577 46 V N 0.374 120.187 119.914 -0.168 0.000 2.427 46 V HA -0.111 4.014 4.120 0.008 0.000 0.248 46 V C 0.237 175.972 176.094 -0.598 0.000 1.051 46 V CA 1.442 63.457 62.300 -0.475 0.000 1.048 46 V CB -0.127 31.244 31.823 -0.752 0.000 0.666 46 V HN 0.173 nan 8.190 nan 0.000 0.456 47 F N -0.464 119.518 119.950 0.052 0.000 2.552 47 F HA 0.414 4.944 4.527 0.006 0.000 0.369 47 F C -1.825 174.010 175.800 0.059 0.000 1.112 47 F CA -1.997 56.046 58.000 0.072 0.000 1.129 47 F CB 1.014 40.072 39.000 0.097 0.000 1.360 47 F HN -0.010 nan 8.300 nan 0.000 0.473 48 P HA -0.156 nan 4.420 nan 0.000 0.218 48 P C 0.246 177.614 177.300 0.114 0.000 1.149 48 P CA 1.074 64.240 63.100 0.109 0.000 0.817 48 P CB 0.171 31.912 31.700 0.069 0.000 0.785 49 D N 0.095 120.575 120.400 0.135 0.000 2.401 49 D HA -0.012 4.633 4.640 0.008 0.000 0.254 49 D C -1.366 174.997 176.300 0.105 0.000 1.192 49 D CA -1.981 52.083 54.000 0.107 0.000 0.885 49 D CB 0.672 41.534 40.800 0.104 0.000 1.147 49 D HN 0.005 nan 8.370 nan 0.000 0.478 50 P HA -0.103 nan 4.420 nan 0.000 0.216 50 P C 1.313 178.648 177.300 0.058 0.000 1.150 50 P CA 1.375 64.513 63.100 0.064 0.000 0.843 50 P CB 0.059 31.785 31.700 0.044 0.000 0.787 51 G N -0.179 108.652 108.800 0.053 0.000 2.402 51 G HA2 -0.211 3.754 3.960 0.008 0.000 0.216 51 G HA3 -0.211 3.754 3.960 0.008 0.000 0.216 51 G C 1.477 176.412 174.900 0.058 0.000 1.162 51 G CA 0.401 45.526 45.100 0.041 0.000 0.777 51 G HN 0.213 nan 8.290 nan 0.000 0.539 52 L N 1.339 122.611 121.223 0.082 0.000 2.056 52 L HA 0.236 4.581 4.340 0.008 0.000 0.207 52 L C 3.064 179.963 176.870 0.049 0.000 1.078 52 L CA 1.926 56.820 54.840 0.089 0.000 0.749 52 L CB -0.741 41.388 42.059 0.118 0.000 0.901 52 L HN 0.231 nan 8.230 nan 0.000 0.433 53 A N -0.608 122.264 122.820 0.088 0.000 1.902 53 A HA -0.286 4.039 4.320 0.008 0.000 0.217 53 A C 2.276 179.894 177.584 0.056 0.000 1.181 53 A CA 1.991 54.085 52.037 0.095 0.000 0.623 53 A CB -1.033 18.054 19.000 0.145 0.000 0.818 53 A HN 0.682 nan 8.150 nan 0.000 0.443 54 N N 0.087 118.815 118.700 0.047 0.000 2.084 54 N HA -0.161 4.583 4.740 0.008 0.000 0.190 54 N C 1.978 177.492 175.510 0.006 0.000 1.030 54 N CA 1.390 54.455 53.050 0.024 0.000 0.849 54 N CB -0.216 38.280 38.487 0.015 0.000 1.012 54 N HN 0.388 nan 8.380 nan 0.000 0.423 55 A N 0.846 123.673 122.820 0.011 0.000 1.902 55 A HA -0.079 4.246 4.320 0.008 0.000 0.217 55 A C 2.443 180.008 177.584 -0.031 0.000 1.181 55 A CA 1.283 53.300 52.037 -0.034 0.000 0.623 55 A CB -0.785 18.226 19.000 0.018 0.000 0.818 55 A HN 0.226 nan 8.150 nan 0.000 0.443 56 V N 0.528 120.495 119.914 0.089 0.000 2.343 56 V HA -0.281 3.843 4.120 0.008 0.000 0.247 56 V C 2.565 178.707 176.094 0.081 0.000 1.051 56 V CA 2.358 64.744 62.300 0.144 0.000 1.036 56 V CB -0.664 31.116 31.823 -0.070 0.000 0.654 56 V HN 0.733 nan 8.190 nan 0.000 0.451 57 K N -0.049 120.380 120.400 0.048 0.000 2.032 57 K HA -0.286 4.039 4.320 0.008 0.000 0.209 57 K C 2.185 178.789 176.600 0.006 0.000 1.048 57 K CA 2.122 58.433 56.287 0.040 0.000 0.927 57 K CB -0.173 32.347 32.500 0.035 0.000 0.712 57 K HN 0.539 nan 8.250 nan 0.000 0.441 58 Q N -0.006 119.775 119.800 -0.032 0.000 2.119 58 Q HA -0.076 4.269 4.340 0.008 0.000 0.201 58 Q C 1.982 177.924 176.000 -0.097 0.000 0.972 58 Q CA 1.305 57.067 55.803 -0.068 0.000 0.847 58 Q CB -0.045 28.633 28.738 -0.099 0.000 0.903 58 Q HN 0.424 nan 8.270 nan 0.000 0.433 59 N N 0.283 118.898 118.700 -0.140 0.000 2.270 59 N HA -0.073 4.672 4.740 0.008 0.000 0.181 59 N C 1.483 176.973 175.510 -0.034 0.000 1.016 59 N CA 0.873 53.823 53.050 -0.167 0.000 0.870 59 N CB 0.145 38.423 38.487 -0.348 0.000 0.979 59 N HN 0.232 nan 8.380 nan 0.000 0.431 60 L N -0.214 121.028 121.223 0.033 0.000 2.558 60 L HA 0.145 4.490 4.340 0.008 0.000 0.225 60 L C 1.396 178.288 176.870 0.037 0.000 1.128 60 L CA 0.199 55.080 54.840 0.068 0.000 0.868 60 L CB 0.028 42.158 42.059 0.118 0.000 1.006 60 L HN 0.186 nan 8.230 nan 0.000 0.454 61 G N -0.479 108.328 108.800 0.011 0.000 2.179 61 G HA2 -0.248 3.716 3.960 0.008 0.000 0.260 61 G HA3 -0.248 3.716 3.960 0.008 0.000 0.260 61 G C 0.426 175.333 174.900 0.012 0.000 0.977 61 G CA -0.062 45.040 45.100 0.004 0.000 0.641 61 G HN 0.173 nan 8.290 nan 0.000 0.533 62 K N 0.172 120.587 120.400 0.024 0.000 2.286 62 K HA 0.234 4.559 4.320 0.008 0.000 0.256 62 K C 1.641 178.252 176.600 0.018 0.000 0.999 62 K CA 0.386 56.689 56.287 0.027 0.000 0.908 62 K CB 0.206 32.732 32.500 0.043 0.000 0.981 62 K HN 0.569 nan 8.250 nan 0.000 0.500 63 Q N -0.290 119.521 119.800 0.018 0.000 2.302 63 Q HA 0.033 4.378 4.340 0.008 0.000 0.202 63 Q C 0.563 176.572 176.000 0.015 0.000 0.936 63 Q CA 0.340 56.151 55.803 0.013 0.000 0.886 63 Q CB 0.531 29.276 28.738 0.011 0.000 0.986 63 Q HN 0.509 nan 8.270 nan 0.000 0.487 64 S N -0.794 114.919 115.700 0.022 0.000 2.565 64 S HA 0.221 4.695 4.470 0.008 0.000 0.269 64 S C 0.422 175.044 174.600 0.037 0.000 1.153 64 S CA -0.514 57.701 58.200 0.025 0.000 0.835 64 S CB 1.643 64.856 63.200 0.021 0.000 1.122 64 S HN 0.106 nan 8.310 nan 0.000 0.462 65 V N 1.601 121.539 119.914 0.040 0.000 3.078 65 V HA 0.092 4.216 4.120 0.008 0.000 0.265 65 V C 1.624 177.751 176.094 0.056 0.000 1.122 65 V CA 2.118 64.452 62.300 0.057 0.000 1.141 65 V CB -1.502 30.357 31.823 0.060 0.000 0.735 65 V HN 0.833 nan 8.190 nan 0.000 0.498 66 T N -0.056 114.522 114.554 0.040 0.000 3.067 66 T HA 0.051 4.406 4.350 0.008 0.000 0.261 66 T C 0.521 175.240 174.700 0.030 0.000 1.110 66 T CA 0.550 62.669 62.100 0.032 0.000 1.113 66 T CB -0.379 68.502 68.868 0.022 0.000 0.917 66 T HN 0.563 nan 8.240 nan 0.000 0.499 67 D N 1.090 121.511 120.400 0.035 0.000 2.390 67 D HA 0.166 4.811 4.640 0.008 0.000 0.236 67 D C 0.174 176.495 176.300 0.035 0.000 1.189 67 D CA 0.109 54.128 54.000 0.032 0.000 0.887 67 D CB 0.481 41.303 40.800 0.036 0.000 1.198 67 D HN 0.195 nan 8.370 nan 0.000 0.444 68 L N 0.550 121.788 121.223 0.025 0.000 2.375 68 L HA 0.452 4.797 4.340 0.008 0.000 0.271 68 L C -0.088 176.798 176.870 0.027 0.000 1.107 68 L CA -0.936 53.914 54.840 0.016 0.000 0.806 68 L CB 1.128 43.187 42.059 0.001 0.000 1.146 68 L HN 0.151 nan 8.230 nan 0.000 0.447 69 V N -0.816 119.108 119.914 0.017 0.000 2.531 69 V HA 0.574 4.699 4.120 0.008 0.000 0.301 69 V C -0.004 176.081 176.094 -0.016 0.000 1.034 69 V CA -0.707 61.611 62.300 0.029 0.000 0.865 69 V CB 1.309 33.179 31.823 0.078 0.000 0.995 69 V HN 0.824 nan 8.190 nan 0.000 0.424 70 S N 2.389 118.087 115.700 -0.002 0.000 2.646 70 S HA 0.386 4.860 4.470 0.008 0.000 0.276 70 S C 0.799 175.383 174.600 -0.027 0.000 1.222 70 S CA -0.113 58.072 58.200 -0.024 0.000 1.014 70 S CB 1.882 65.079 63.200 -0.006 0.000 0.991 70 S HN 0.883 nan 8.310 nan 0.000 0.533 71 Q N 1.492 121.260 119.800 -0.054 0.000 2.170 71 Q HA -0.082 4.263 4.340 0.008 0.000 0.203 71 Q C 1.622 177.629 176.000 0.012 0.000 0.976 71 Q CA 1.841 57.616 55.803 -0.046 0.000 0.858 71 Q CB -0.375 28.331 28.738 -0.052 0.000 0.907 71 Q HN 0.813 nan 8.270 nan 0.000 0.433 72 K N -0.155 120.255 120.400 0.016 0.000 2.211 72 K HA -0.134 4.191 4.320 0.008 0.000 0.203 72 K C 1.979 178.616 176.600 0.061 0.000 1.050 72 K CA 1.333 57.642 56.287 0.037 0.000 0.945 72 K CB 0.039 32.555 32.500 0.026 0.000 0.732 72 K HN 0.370 nan 8.250 nan 0.000 0.451 73 E N 0.913 121.151 120.200 0.064 0.000 2.046 73 E HA -0.096 4.259 4.350 0.008 0.000 0.190 73 E C 2.039 178.733 176.600 0.157 0.000 0.982 73 E CA 0.684 57.142 56.400 0.097 0.000 0.800 73 E CB -0.005 29.750 29.700 0.091 0.000 0.756 73 E HN 0.150 nan 8.360 nan 0.000 0.449 74 L N 0.647 121.959 121.223 0.148 0.000 1.990 74 L HA -0.224 4.121 4.340 0.008 0.000 0.213 74 L C 2.421 179.460 176.870 0.283 0.000 1.072 74 L CA 1.097 56.070 54.840 0.221 0.000 0.755 74 L CB -0.410 41.651 42.059 0.002 0.000 0.889 74 L HN 0.057 nan 8.230 nan 0.000 0.432 75 S N -0.176 115.624 115.700 0.167 0.000 2.500 75 S HA -0.079 4.395 4.470 0.008 0.000 0.239 75 S C 1.775 176.460 174.600 0.141 0.000 0.989 75 S CA 0.915 59.206 58.200 0.151 0.000 0.951 75 S CB -0.286 62.971 63.200 0.096 0.000 0.759 75 S HN 0.629 nan 8.310 nan 0.000 0.523 76 G N 0.678 109.563 108.800 0.143 0.000 2.813 76 G HA2 0.140 4.104 3.960 0.008 0.000 0.209 76 G HA3 0.140 4.104 3.960 0.008 0.000 0.209 76 G C 0.314 175.288 174.900 0.123 0.000 1.150 76 G CA -0.069 45.099 45.100 0.113 0.000 0.785 76 G HN 0.354 nan 8.290 nan 0.000 0.535 77 V N 1.469 121.488 119.914 0.175 0.000 2.432 77 V HA 0.145 4.270 4.120 0.008 0.000 0.271 77 V C 0.693 176.854 176.094 0.112 0.000 1.046 77 V CA -0.079 62.309 62.300 0.146 0.000 0.945 77 V CB 1.314 33.245 31.823 0.181 0.000 0.992 77 V HN 0.401 nan 8.190 nan 0.000 0.471 78 Q N 2.672 122.519 119.800 0.077 0.000 2.350 78 Q HA 0.211 4.556 4.340 0.008 0.000 0.225 78 Q C 0.277 176.313 176.000 0.060 0.000 0.878 78 Q CA 0.028 55.870 55.803 0.066 0.000 0.935 78 Q CB 0.674 29.445 28.738 0.056 0.000 1.099 78 Q HN 0.660 nan 8.270 nan 0.000 0.527 79 N N 0.306 119.042 118.700 0.060 0.000 2.480 79 N HA 0.261 5.006 4.740 0.008 0.000 0.289 79 N C -2.189 173.370 175.510 0.081 0.000 1.073 79 N CA -0.488 52.609 53.050 0.078 0.000 0.885 79 N CB 1.165 39.690 38.487 0.064 0.000 1.421 79 N HN -0.018 nan 8.380 nan 0.000 0.503 80 F N 2.992 122.899 119.950 -0.072 0.000 2.449 80 F HA 0.469 5.000 4.527 0.006 0.000 0.342 80 F C -0.239 175.544 175.800 -0.029 0.000 1.127 80 F CA -0.834 57.078 58.000 -0.146 0.000 0.975 80 F CB 1.044 39.843 39.000 -0.335 0.000 1.146 80 F HN 0.476 nan 8.300 nan 0.000 0.444 81 N N 3.730 122.124 118.700 -0.510 0.000 2.501 81 N HA 0.405 5.150 4.740 0.008 0.000 0.245 81 N C 0.146 175.376 175.510 -0.467 0.000 0.974 81 N CA -0.238 52.623 53.050 -0.315 0.000 0.941 81 N CB 0.937 39.250 38.487 -0.289 0.000 1.122 81 N HN 0.867 nan 8.380 nan 0.000 0.507 82 G N 2.074 110.801 108.800 -0.122 0.000 3.899 82 G HA2 0.043 4.007 3.960 0.008 0.000 0.293 82 G HA3 0.043 4.007 3.960 0.008 0.000 0.293 82 G C -0.298 174.623 174.900 0.036 0.000 1.054 82 G CA -0.313 44.783 45.100 -0.007 0.000 0.846 82 G HN 0.517 nan 8.290 nan 0.000 0.525 83 D N 1.049 121.455 120.400 0.010 0.000 2.443 83 D HA 0.040 4.684 4.640 0.008 0.000 0.239 83 D C 1.029 177.329 176.300 0.000 0.000 1.136 83 D CA 0.406 54.425 54.000 0.033 0.000 0.879 83 D CB 0.602 41.412 40.800 0.017 0.000 1.195 83 D HN 0.175 nan 8.370 nan 0.000 0.443 84 N N 0.742 119.441 118.700 -0.001 0.000 2.714 84 N HA -0.239 4.505 4.740 0.008 0.000 0.252 84 N C -0.716 174.733 175.510 -0.102 0.000 1.014 84 N CA 0.588 53.572 53.050 -0.109 0.000 0.735 84 N CB -0.917 37.560 38.487 -0.016 0.000 0.924 84 N HN 0.194 nan 8.380 nan 0.000 0.540 85 S N 0.032 115.689 115.700 -0.072 0.000 2.663 85 S HA 0.217 4.691 4.470 0.008 0.000 0.243 85 S C 0.306 174.885 174.600 -0.034 0.000 1.009 85 S CA 0.007 58.182 58.200 -0.043 0.000 0.988 85 S CB -0.004 63.189 63.200 -0.012 0.000 0.896 85 S HN 0.628 nan 8.310 nan 0.000 0.502 86 N N 1.386 120.046 118.700 -0.066 0.000 2.727 86 N HA -0.153 4.592 4.740 0.008 0.000 0.249 86 N C -0.811 174.697 175.510 -0.004 0.000 1.048 86 N CA 0.410 53.432 53.050 -0.046 0.000 0.714 86 N CB -1.200 37.265 38.487 -0.036 0.000 0.959 86 N HN 0.494 nan 8.380 nan 0.000 0.544 87 I N 0.058 120.635 120.570 0.012 0.000 2.396 87 I HA 0.098 4.272 4.170 0.008 0.000 0.292 87 I C 1.327 177.469 176.117 0.042 0.000 0.999 87 I CA -0.301 61.024 61.300 0.042 0.000 1.310 87 I CB 1.558 39.598 38.000 0.066 0.000 1.404 87 I HN 0.241 nan 8.210 nan 0.000 0.496 88 Q N 3.021 122.850 119.800 0.048 0.000 2.606 88 Q HA 0.141 4.485 4.340 0.008 0.000 0.215 88 Q C 0.521 176.553 176.000 0.052 0.000 0.908 88 Q CA 0.553 56.383 55.803 0.046 0.000 0.908 88 Q CB 0.779 29.541 28.738 0.039 0.000 1.120 88 Q HN 0.636 nan 8.270 nan 0.000 0.628 89 S N 0.197 115.933 115.700 0.061 0.000 2.525 89 S HA 0.465 4.940 4.470 0.008 0.000 0.290 89 S C 0.516 175.168 174.600 0.087 0.000 1.152 89 S CA -0.450 57.788 58.200 0.064 0.000 1.072 89 S CB 0.593 63.830 63.200 0.061 0.000 1.027 89 S HN 0.354 nan 8.310 nan 0.000 0.500 90 L N 3.320 124.591 121.223 0.080 0.000 2.700 90 L HA 0.392 4.737 4.340 0.008 0.000 0.234 90 L C 1.116 178.058 176.870 0.120 0.000 1.156 90 L CA -0.387 54.514 54.840 0.102 0.000 0.946 90 L CB -0.394 41.706 42.059 0.068 0.000 1.216 90 L HN 0.753 nan 8.230 nan 0.000 0.493 91 A N 0.315 123.192 122.820 0.094 0.000 2.584 91 A HA 0.342 4.666 4.320 0.008 0.000 0.239 91 A C 1.441 179.088 177.584 0.106 0.000 1.043 91 A CA 1.120 53.191 52.037 0.057 0.000 0.756 91 A CB -0.210 18.815 19.000 0.042 0.000 0.963 91 A HN 0.642 nan 8.150 nan 0.000 0.511 92 G N 1.440 110.220 108.800 -0.033 0.000 2.313 92 G HA2 -0.255 3.710 3.960 0.008 0.000 0.215 92 G HA3 -0.255 3.710 3.960 0.008 0.000 0.215 92 G C 1.026 175.958 174.900 0.052 0.000 1.023 92 G CA 0.509 45.477 45.100 -0.219 0.000 0.626 92 G HN 0.583 nan 8.290 nan 0.000 0.503 93 M N 2.091 121.850 119.600 0.266 0.000 2.267 93 M HA -0.095 4.390 4.480 0.008 0.000 0.263 93 M C 2.737 179.073 176.300 0.060 0.000 1.063 93 M CA 2.158 57.637 55.300 0.298 0.000 1.090 93 M CB -1.172 31.532 32.600 0.173 0.000 1.392 93 M HN 0.751 nan 8.290 nan 0.000 0.422 94 Q N -0.209 119.463 119.800 -0.213 0.000 2.297 94 Q HA -0.177 4.168 4.340 0.008 0.000 0.208 94 Q C 1.695 177.463 176.000 -0.387 0.000 0.981 94 Q CA 1.706 57.298 55.803 -0.352 0.000 0.876 94 Q CB -1.139 27.271 28.738 -0.547 0.000 0.921 94 Q HN 0.497 nan 8.270 nan 0.000 0.446 95 F N -0.082 119.774 119.950 -0.156 0.000 2.615 95 F HA 0.144 4.675 4.527 0.007 0.000 0.297 95 F C 0.684 176.368 175.800 -0.193 0.000 1.124 95 F CA -0.146 57.723 58.000 -0.219 0.000 1.451 95 F CB -0.089 38.703 39.000 -0.347 0.000 1.103 95 F HN -0.113 nan 8.300 nan 0.000 0.569 96 F N 1.380 121.430 119.950 0.166 0.000 2.651 96 F HA 0.009 4.540 4.527 0.007 0.000 0.367 96 F C 1.637 177.475 175.800 0.063 0.000 1.225 96 F CA -0.191 57.873 58.000 0.108 0.000 1.310 96 F CB -1.026 37.996 39.000 0.037 0.000 1.724 96 F HN -0.080 nan 8.300 nan 0.000 0.662 97 T N -0.375 114.287 114.554 0.181 0.000 2.653 97 T HA -0.299 4.055 4.350 0.008 0.000 0.267 97 T C 1.499 176.264 174.700 0.109 0.000 1.037 97 T CA 1.692 63.862 62.100 0.116 0.000 1.159 97 T CB -0.159 68.766 68.868 0.094 0.000 0.859 97 T HN 0.376 nan 8.240 nan 0.000 0.449 98 N N 1.009 119.787 118.700 0.129 0.000 2.279 98 N HA 0.225 4.970 4.740 0.008 0.000 0.226 98 N C -0.328 175.240 175.510 0.097 0.000 1.126 98 N CA -0.213 52.895 53.050 0.097 0.000 0.846 98 N CB -0.101 38.438 38.487 0.087 0.000 1.050 98 N HN 0.265 nan 8.380 nan 0.000 0.502 99 L N 1.202 122.493 121.223 0.115 0.000 2.559 99 L HA -0.020 4.325 4.340 0.008 0.000 0.274 99 L C 1.155 178.057 176.870 0.053 0.000 1.205 99 L CA 0.921 55.808 54.840 0.079 0.000 0.907 99 L CB 0.560 42.660 42.059 0.069 0.000 1.153 99 L HN 0.001 nan 8.230 nan 0.000 0.490 100 K N 2.584 123.011 120.400 0.045 0.000 2.387 100 K HA 0.167 4.492 4.320 0.008 0.000 0.197 100 K C -0.198 176.419 176.600 0.027 0.000 1.127 100 K CA 0.134 56.443 56.287 0.036 0.000 0.950 100 K CB 0.667 33.191 32.500 0.040 0.000 1.017 100 K HN 0.638 nan 8.250 nan 0.000 0.519 101 E N 1.562 121.780 120.200 0.030 0.000 2.244 101 E HA 0.283 4.638 4.350 0.008 0.000 0.260 101 E C -1.727 174.870 176.600 -0.005 0.000 0.884 101 E CA -0.377 56.025 56.400 0.003 0.000 0.777 101 E CB 1.343 31.071 29.700 0.046 0.000 1.197 101 E HN -0.027 nan 8.360 nan 0.000 0.416 102 L N 5.831 127.004 121.223 -0.085 0.000 2.343 102 L HA 0.440 4.785 4.340 0.008 0.000 0.278 102 L C -1.152 175.638 176.870 -0.134 0.000 0.996 102 L CA -0.735 54.089 54.840 -0.026 0.000 0.831 102 L CB 1.051 43.110 42.059 0.000 0.000 1.232 102 L HN 0.715 nan 8.230 nan 0.000 0.413 103 H N 7.261 126.395 119.070 0.106 0.000 2.541 103 H HA 0.327 4.888 4.556 0.007 0.000 0.316 103 H C -0.312 175.074 175.328 0.097 0.000 1.043 103 H CA -0.360 55.732 56.048 0.074 0.000 1.232 103 H CB 1.936 31.706 29.762 0.013 0.000 1.406 103 H HN 0.577 nan 8.280 nan 0.000 0.469 104 L N 2.443 123.776 121.223 0.183 0.000 3.313 104 L HA 0.137 4.482 4.340 0.008 0.000 0.320 104 L C 0.239 177.188 176.870 0.132 0.000 1.304 104 L CA -0.078 54.853 54.840 0.153 0.000 0.920 104 L CB 0.707 42.846 42.059 0.134 0.000 1.357 104 L HN 0.302 nan 8.230 nan 0.000 0.602 105 S N -0.311 115.474 115.700 0.143 0.000 2.576 105 S HA 0.165 4.640 4.470 0.008 0.000 0.276 105 S C 0.363 175.077 174.600 0.190 0.000 1.339 105 S CA 0.169 58.456 58.200 0.145 0.000 1.039 105 S CB 0.136 63.412 63.200 0.126 0.000 0.902 105 S HN 0.570 nan 8.310 nan 0.000 0.516 106 H N 1.480 120.578 119.070 0.048 0.000 2.969 106 H HA -0.156 4.405 4.556 0.009 0.000 0.347 106 H C -0.665 174.685 175.328 0.038 0.000 1.235 106 H CA 0.095 56.165 56.048 0.037 0.000 1.179 106 H CB -1.279 28.498 29.762 0.024 0.000 1.578 106 H HN 0.627 nan 8.280 nan 0.000 0.431 107 N N 0.918 119.667 118.700 0.082 0.000 3.479 107 N HA 0.171 4.915 4.740 0.008 0.000 0.336 107 N C -0.392 175.146 175.510 0.047 0.000 1.623 107 N CA -0.574 52.484 53.050 0.013 0.000 0.759 107 N CB 0.940 39.449 38.487 0.037 0.000 2.016 107 N HN 0.371 nan 8.380 nan 0.000 0.637 108 Q N 0.728 120.550 119.800 0.038 0.000 2.324 108 Q HA 0.497 4.842 4.340 0.008 0.000 0.373 108 Q C -0.674 175.354 176.000 0.047 0.000 0.909 108 Q CA -0.081 55.749 55.803 0.045 0.000 1.135 108 Q CB 0.391 29.149 28.738 0.034 0.000 1.313 108 Q HN 0.418 nan 8.270 nan 0.000 0.417 109 I N 0.662 121.264 120.570 0.054 0.000 2.529 109 I HA 0.054 4.229 4.170 0.008 0.000 0.284 109 I C 0.987 177.133 176.117 0.048 0.000 1.082 109 I CA 0.202 61.533 61.300 0.052 0.000 1.406 109 I CB 1.271 39.306 38.000 0.058 0.000 1.405 109 I HN 0.303 nan 8.210 nan 0.000 0.548 110 S N 1.339 117.064 115.700 0.042 0.000 2.687 110 S HA 0.216 4.691 4.470 0.008 0.000 0.247 110 S C -0.163 174.457 174.600 0.033 0.000 1.050 110 S CA -0.448 57.774 58.200 0.037 0.000 1.063 110 S CB 0.286 63.506 63.200 0.033 0.000 1.039 110 S HN 0.673 nan 8.310 nan 0.000 0.580 111 D N 0.733 121.152 120.400 0.032 0.000 2.736 111 D HA 0.413 5.057 4.640 0.008 0.000 0.243 111 D C 0.090 176.405 176.300 0.025 0.000 1.304 111 D CA -0.467 53.548 54.000 0.026 0.000 0.934 111 D CB 1.392 42.205 40.800 0.022 0.000 1.382 111 D HN 0.121 nan 8.370 nan 0.000 0.571 112 L N 2.418 123.654 121.223 0.021 0.000 2.640 112 L HA 0.075 4.419 4.340 0.008 0.000 0.230 112 L C 2.148 179.021 176.870 0.005 0.000 1.123 112 L CA 0.115 54.966 54.840 0.018 0.000 0.900 112 L CB -0.088 41.983 42.059 0.021 0.000 1.146 112 L HN 0.377 nan 8.230 nan 0.000 0.484 113 S N 0.445 116.145 115.700 -0.001 0.000 2.407 113 S HA -0.124 4.350 4.470 0.008 0.000 0.235 113 S C -0.514 174.067 174.600 -0.032 0.000 1.036 113 S CA 0.947 59.138 58.200 -0.016 0.000 1.013 113 S CB -1.644 61.547 63.200 -0.016 0.000 0.820 113 S HN 0.261 nan 8.310 nan 0.000 0.476 114 P HA 0.027 nan 4.420 nan 0.000 0.221 114 P C 1.047 178.314 177.300 -0.054 0.000 1.145 114 P CA 0.824 63.892 63.100 -0.053 0.000 0.795 114 P CB -0.212 31.473 31.700 -0.025 0.000 0.775 115 L N -1.026 120.181 121.223 -0.027 0.000 2.591 115 L HA 0.091 4.436 4.340 0.008 0.000 0.228 115 L C 2.331 179.183 176.870 -0.030 0.000 1.133 115 L CA 0.360 55.188 54.840 -0.020 0.000 0.880 115 L CB -0.600 41.458 42.059 -0.002 0.000 1.033 115 L HN -0.020 nan 8.230 nan 0.000 0.450 116 K N 0.956 121.331 120.400 -0.042 0.000 2.074 116 K HA -0.212 4.113 4.320 0.008 0.000 0.209 116 K C 0.818 177.387 176.600 -0.051 0.000 1.048 116 K CA 1.855 58.114 56.287 -0.047 0.000 0.926 116 K CB 0.130 32.597 32.500 -0.054 0.000 0.713 116 K HN 0.299 nan 8.250 nan 0.000 0.444 117 D N 0.579 120.944 120.400 -0.059 0.000 2.368 117 D HA 0.081 4.725 4.640 0.008 0.000 0.218 117 D C 0.140 176.417 176.300 -0.039 0.000 1.112 117 D CA 0.012 53.980 54.000 -0.054 0.000 0.834 117 D CB 0.205 40.964 40.800 -0.069 0.000 0.953 117 D HN 0.204 nan 8.370 nan 0.000 0.505 118 L N 1.024 122.230 121.223 -0.028 0.000 2.461 118 L HA 0.069 4.414 4.340 0.008 0.000 0.272 118 L C 1.703 178.572 176.870 -0.003 0.000 1.197 118 L CA 0.424 55.261 54.840 -0.004 0.000 0.836 118 L CB 0.685 42.750 42.059 0.011 0.000 1.105 118 L HN -0.012 nan 8.230 nan 0.000 0.477 119 T N -3.189 111.370 114.554 0.008 0.000 3.043 119 T HA 0.186 4.541 4.350 0.008 0.000 0.272 119 T C 0.867 175.575 174.700 0.013 0.000 0.990 119 T CA -0.364 61.739 62.100 0.005 0.000 0.897 119 T CB 0.225 69.095 68.868 0.004 0.000 1.111 119 T HN 0.560 nan 8.240 nan 0.000 0.529 120 K N 0.485 120.898 120.400 0.021 0.000 2.483 120 K HA 0.367 4.692 4.320 0.008 0.000 0.206 120 K C -0.370 176.244 176.600 0.025 0.000 1.086 120 K CA -0.446 55.855 56.287 0.025 0.000 1.052 120 K CB 0.805 33.325 32.500 0.034 0.000 0.904 120 K HN 0.174 nan 8.250 nan 0.000 0.557 121 L N 2.304 123.539 121.223 0.020 0.000 2.433 121 L HA 0.032 4.377 4.340 0.008 0.000 0.275 121 L C 0.645 177.523 176.870 0.013 0.000 1.128 121 L CA 0.916 55.766 54.840 0.017 0.000 0.875 121 L CB 0.428 42.494 42.059 0.013 0.000 1.171 121 L HN 0.124 nan 8.230 nan 0.000 0.463 122 E N 2.862 123.071 120.200 0.016 0.000 2.340 122 E HA 0.121 4.476 4.350 0.008 0.000 0.198 122 E C -0.167 176.442 176.600 0.015 0.000 0.961 122 E CA 0.143 56.552 56.400 0.016 0.000 0.905 122 E CB 0.618 30.332 29.700 0.023 0.000 0.884 122 E HN 0.648 nan 8.360 nan 0.000 0.491 123 E N 1.132 121.340 120.200 0.014 0.000 2.278 123 E HA 0.355 4.710 4.350 0.008 0.000 0.272 123 E C -1.952 174.645 176.600 -0.005 0.000 0.890 123 E CA -0.643 55.773 56.400 0.026 0.000 0.770 123 E CB 1.619 31.353 29.700 0.057 0.000 1.212 123 E HN -0.087 nan 8.360 nan 0.000 0.415 124 L N 3.059 124.296 121.223 0.024 0.000 2.381 124 L HA 0.536 4.880 4.340 0.008 0.000 0.274 124 L C -1.547 175.395 176.870 0.120 0.000 0.988 124 L CA -0.205 54.648 54.840 0.022 0.000 0.824 124 L CB 2.083 44.153 42.059 0.017 0.000 1.263 124 L HN 0.385 nan 8.230 nan 0.000 0.410 125 S N 3.867 119.614 115.700 0.078 0.000 2.498 125 S HA 0.634 5.109 4.470 0.008 0.000 0.317 125 S C -0.175 174.505 174.600 0.133 0.000 1.090 125 S CA -0.448 57.858 58.200 0.178 0.000 1.089 125 S CB 1.761 65.012 63.200 0.085 0.000 0.997 125 S HN 0.454 nan 8.310 nan 0.000 0.470 126 V N 3.578 123.582 119.914 0.150 0.000 2.967 126 V HA 0.163 4.288 4.120 0.008 0.000 0.364 126 V C -0.277 175.889 176.094 0.120 0.000 1.373 126 V CA -0.518 61.853 62.300 0.119 0.000 1.193 126 V CB -0.112 31.766 31.823 0.093 0.000 1.236 126 V HN 0.746 nan 8.190 nan 0.000 0.582 127 N N 1.912 120.692 118.700 0.133 0.000 2.374 127 N HA 0.156 4.900 4.740 0.008 0.000 0.241 127 N C 0.515 176.087 175.510 0.103 0.000 1.262 127 N CA 0.213 53.331 53.050 0.114 0.000 0.880 127 N CB 0.154 38.700 38.487 0.099 0.000 1.105 127 N HN 0.313 nan 8.380 nan 0.000 0.438 128 R N -0.083 120.468 120.500 0.085 0.000 3.146 128 R HA -0.177 4.167 4.340 0.008 0.000 0.250 128 R C -0.468 175.908 176.300 0.128 0.000 0.912 128 R CA 0.485 56.639 56.100 0.090 0.000 0.633 128 R CB -1.199 29.133 30.300 0.054 0.000 1.180 128 R HN 0.633 nan 8.270 nan 0.000 0.464 129 N N -0.146 118.614 118.700 0.100 0.000 3.512 129 N HA 0.400 5.144 4.740 0.008 0.000 0.360 129 N C -0.028 175.525 175.510 0.073 0.000 1.593 129 N CA -0.747 52.357 53.050 0.091 0.000 0.672 129 N CB 0.841 39.378 38.487 0.083 0.000 2.105 129 N HN 0.156 nan 8.380 nan 0.000 0.645 130 R N 0.440 120.977 120.500 0.061 0.000 2.727 130 R HA 0.424 4.769 4.340 0.008 0.000 0.410 130 R C -0.605 175.722 176.300 0.046 0.000 1.101 130 R CA -0.202 55.929 56.100 0.051 0.000 1.045 130 R CB 0.063 30.390 30.300 0.046 0.000 1.380 130 R HN 0.283 nan 8.270 nan 0.000 0.587 131 L N 1.204 122.455 121.223 0.048 0.000 2.319 131 L HA 0.193 4.538 4.340 0.008 0.000 0.280 131 L C 1.145 178.038 176.870 0.039 0.000 1.099 131 L CA 0.175 55.041 54.840 0.043 0.000 0.828 131 L CB 1.008 43.094 42.059 0.045 0.000 1.150 131 L HN 0.113 nan 8.230 nan 0.000 0.442 132 K N 2.279 122.699 120.400 0.034 0.000 2.348 132 K HA 0.148 4.472 4.320 0.008 0.000 0.194 132 K C 0.072 176.689 176.600 0.029 0.000 1.052 132 K CA 0.236 56.542 56.287 0.031 0.000 1.004 132 K CB 0.283 32.799 32.500 0.028 0.000 0.873 132 K HN 0.770 nan 8.250 nan 0.000 0.523 133 N N -0.624 118.093 118.700 0.029 0.000 2.825 133 N HA 0.143 4.888 4.740 0.008 0.000 0.253 133 N C -0.312 175.216 175.510 0.030 0.000 1.426 133 N CA -0.626 52.440 53.050 0.028 0.000 0.851 133 N CB 1.118 39.620 38.487 0.025 0.000 1.470 133 N HN -0.191 nan 8.380 nan 0.000 0.517 134 L N -0.010 121.231 121.223 0.030 0.000 2.741 134 L HA 0.250 4.595 4.340 0.008 0.000 0.237 134 L C 0.129 177.021 176.870 0.035 0.000 1.178 134 L CA -0.381 54.478 54.840 0.032 0.000 0.973 134 L CB -0.843 41.233 42.059 0.030 0.000 1.255 134 L HN 0.436 nan 8.230 nan 0.000 0.498 135 N N 1.392 120.114 118.700 0.036 0.000 2.294 135 N HA 0.074 4.819 4.740 0.008 0.000 0.263 135 N C 1.190 176.714 175.510 0.022 0.000 1.281 135 N CA 0.864 53.936 53.050 0.037 0.000 0.846 135 N CB 0.360 38.864 38.487 0.030 0.000 1.061 135 N HN 0.406 nan 8.380 nan 0.000 0.478 136 G N 2.194 111.002 108.800 0.014 0.000 2.218 136 G HA2 -0.254 3.711 3.960 0.008 0.000 0.216 136 G HA3 -0.254 3.711 3.960 0.008 0.000 0.216 136 G C 0.217 175.114 174.900 -0.005 0.000 0.994 136 G CA -0.521 44.576 45.100 -0.005 0.000 0.637 136 G HN 0.605 nan 8.290 nan 0.000 0.505 137 I N 4.027 124.603 120.570 0.010 0.000 2.588 137 I HA 0.368 4.543 4.170 0.008 0.000 0.283 137 I C -1.446 174.671 176.117 0.001 0.000 1.119 137 I CA -1.855 59.451 61.300 0.009 0.000 1.419 137 I CB 1.089 39.101 38.000 0.020 0.000 1.394 137 I HN 0.029 nan 8.210 nan 0.000 0.562 138 P HA 0.132 nan 4.420 nan 0.000 0.279 138 P C -0.314 176.984 177.300 -0.003 0.000 1.239 138 P CA -0.381 62.710 63.100 -0.015 0.000 0.789 138 P CB 1.405 33.097 31.700 -0.014 0.000 0.933 139 S N 1.743 117.440 115.700 -0.004 0.000 2.497 139 S HA 0.090 4.565 4.470 0.008 0.000 0.221 139 S C 1.950 176.554 174.600 0.007 0.000 1.037 139 S CA 0.439 58.647 58.200 0.013 0.000 0.920 139 S CB -0.930 62.290 63.200 0.032 0.000 0.800 139 S HN 0.428 nan 8.310 nan 0.000 0.505 140 A N 0.965 123.784 122.820 -0.002 0.000 1.915 140 A HA -0.177 4.147 4.320 0.008 0.000 0.220 140 A C 2.082 179.669 177.584 0.005 0.000 1.198 140 A CA 1.997 54.034 52.037 -0.000 0.000 0.647 140 A CB -1.261 17.736 19.000 -0.005 0.000 0.825 140 A HN 0.711 nan 8.150 nan 0.000 0.456 141 C N -2.272 117.032 119.300 0.006 0.000 3.642 141 C HA 0.449 4.914 4.460 0.008 0.000 0.305 141 C C 0.316 175.310 174.990 0.008 0.000 1.492 141 C CA -0.920 58.103 59.018 0.009 0.000 1.809 141 C CB -1.225 26.522 27.740 0.011 0.000 2.639 141 C HN 0.534 nan 8.230 nan 0.000 0.672 142 L N 2.698 123.924 121.223 0.004 0.000 2.500 142 L HA 0.202 4.547 4.340 0.008 0.000 0.272 142 L C 1.246 178.111 176.870 -0.009 0.000 1.149 142 L CA 0.965 55.804 54.840 -0.003 0.000 0.897 142 L CB 0.672 42.728 42.059 -0.006 0.000 1.178 142 L HN 0.314 nan 8.230 nan 0.000 0.473 143 S N 3.820 119.513 115.700 -0.012 0.000 2.604 143 S HA 0.385 4.860 4.470 0.008 0.000 0.235 143 S C 0.519 175.090 174.600 -0.048 0.000 1.043 143 S CA -0.527 57.662 58.200 -0.018 0.000 0.997 143 S CB 0.326 63.527 63.200 0.001 0.000 0.956 143 S HN 0.607 nan 8.310 nan 0.000 0.535 144 R N 0.421 120.881 120.500 -0.067 0.000 2.574 144 R HA 0.690 5.035 4.340 0.008 0.000 0.288 144 R C -2.266 173.865 176.300 -0.282 0.000 1.004 144 R CA -0.660 55.335 56.100 -0.175 0.000 0.895 144 R CB 2.030 32.326 30.300 -0.007 0.000 1.191 144 R HN 0.246 nan 8.270 nan 0.000 0.444 145 L N 3.444 124.305 121.223 -0.603 0.000 2.470 145 L HA 0.571 4.916 4.340 0.008 0.000 0.268 145 L C -1.920 174.494 176.870 -0.760 0.000 0.964 145 L CA -0.484 54.089 54.840 -0.445 0.000 0.839 145 L CB 1.572 43.504 42.059 -0.212 0.000 1.276 145 L HN 0.525 nan 8.230 nan 0.000 0.403 146 F N 6.264 126.222 119.950 0.012 0.000 2.499 146 F HA 0.576 5.107 4.527 0.007 0.000 0.333 146 F C 0.148 175.967 175.800 0.031 0.000 1.138 146 F CA -0.595 57.420 58.000 0.025 0.000 0.945 146 F CB 1.529 40.544 39.000 0.024 0.000 1.181 146 F HN 0.418 nan 8.300 nan 0.000 0.435 147 L N -0.402 120.915 121.223 0.157 0.000 3.025 147 L HA 0.569 4.914 4.340 0.008 0.000 0.307 147 L C -0.995 175.941 176.870 0.110 0.000 1.303 147 L CA -0.702 54.208 54.840 0.118 0.000 0.817 147 L CB 0.120 42.222 42.059 0.072 0.000 1.227 147 L HN 0.186 nan 8.230 nan 0.000 0.571 148 D N 1.337 121.816 120.400 0.132 0.000 2.400 148 D HA 0.068 4.712 4.640 0.008 0.000 0.238 148 D C 0.503 176.854 176.300 0.086 0.000 1.157 148 D CA 0.473 54.539 54.000 0.110 0.000 0.889 148 D CB 0.414 41.281 40.800 0.111 0.000 1.199 148 D HN 0.365 nan 8.370 nan 0.000 0.436 149 N N 1.413 120.159 118.700 0.076 0.000 2.714 149 N HA -0.187 4.557 4.740 0.008 0.000 0.253 149 N C -0.401 175.145 175.510 0.060 0.000 1.024 149 N CA 0.549 53.636 53.050 0.060 0.000 0.726 149 N CB -0.775 37.740 38.487 0.046 0.000 0.908 149 N HN 0.482 nan 8.380 nan 0.000 0.542 150 N N 0.497 119.233 118.700 0.060 0.000 3.124 150 N HA 0.298 5.043 4.740 0.008 0.000 0.350 150 N C 0.128 175.667 175.510 0.047 0.000 1.411 150 N CA -0.372 52.712 53.050 0.056 0.000 0.729 150 N CB 0.615 39.137 38.487 0.057 0.000 1.379 150 N HN 0.159 nan 8.380 nan 0.000 0.599 151 E N 0.621 120.847 120.200 0.043 0.000 2.887 151 E HA 0.295 4.650 4.350 0.008 0.000 0.206 151 E C -0.478 176.143 176.600 0.035 0.000 0.983 151 E CA -0.151 56.272 56.400 0.037 0.000 1.141 151 E CB 0.610 30.331 29.700 0.035 0.000 1.061 151 E HN 0.270 nan 8.360 nan 0.000 0.468 152 L N 1.474 122.719 121.223 0.036 0.000 2.525 152 L HA 0.088 4.433 4.340 0.008 0.000 0.278 152 L C 1.432 178.320 176.870 0.031 0.000 1.218 152 L CA 0.815 55.675 54.840 0.033 0.000 0.878 152 L CB 0.452 42.531 42.059 0.033 0.000 1.127 152 L HN 0.264 nan 8.230 nan 0.000 0.492 153 R N 1.187 121.704 120.500 0.029 0.000 2.237 153 R HA 0.073 4.417 4.340 0.008 0.000 0.195 153 R C -0.448 175.869 176.300 0.028 0.000 0.956 153 R CA 0.280 56.397 56.100 0.029 0.000 1.029 153 R CB 0.398 30.714 30.300 0.027 0.000 0.972 153 R HN 0.831 nan 8.270 nan 0.000 0.493 154 D N -2.814 117.601 120.400 0.025 0.000 2.677 154 D HA -0.013 4.631 4.640 0.008 0.000 0.298 154 D C -0.278 176.034 176.300 0.020 0.000 1.250 154 D CA -0.689 53.325 54.000 0.023 0.000 0.888 154 D CB 1.157 41.970 40.800 0.021 0.000 1.397 154 D HN -0.227 nan 8.370 nan 0.000 0.461 155 T N -1.144 113.420 114.554 0.018 0.000 3.214 155 T HA 0.163 4.518 4.350 0.008 0.000 0.264 155 T C 0.058 174.763 174.700 0.008 0.000 1.012 155 T CA -0.156 61.952 62.100 0.014 0.000 0.901 155 T CB -0.462 68.415 68.868 0.015 0.000 1.070 155 T HN 0.301 nan 8.240 nan 0.000 0.561 156 D N 1.333 121.736 120.400 0.005 0.000 2.182 156 D HA -0.103 4.542 4.640 0.008 0.000 0.201 156 D C 2.159 178.435 176.300 -0.039 0.000 0.986 156 D CA 1.610 55.603 54.000 -0.012 0.000 0.847 156 D CB -0.197 40.599 40.800 -0.007 0.000 0.942 156 D HN 0.623 nan 8.370 nan 0.000 0.467 157 S N -0.628 115.064 115.700 -0.014 0.000 2.607 157 S HA 0.012 4.487 4.470 0.008 0.000 0.224 157 S C 1.394 175.990 174.600 -0.006 0.000 0.969 157 S CA 0.066 58.263 58.200 -0.006 0.000 0.927 157 S CB -0.061 63.151 63.200 0.021 0.000 0.772 157 S HN 0.064 nan 8.310 nan 0.000 0.533 158 L N 0.538 121.747 121.223 -0.024 0.000 2.640 158 L HA 0.500 4.845 4.340 0.008 0.000 0.230 158 L C 1.679 178.517 176.870 -0.053 0.000 1.123 158 L CA 0.186 55.017 54.840 -0.014 0.000 0.900 158 L CB -0.349 41.709 42.059 -0.001 0.000 1.146 158 L HN 0.297 nan 8.230 nan 0.000 0.484 159 I N -0.382 120.095 120.570 -0.155 0.000 2.315 159 I HA -0.346 3.828 4.170 0.008 0.000 0.251 159 I C 2.151 178.094 176.117 -0.290 0.000 1.125 159 I CA 1.491 62.635 61.300 -0.261 0.000 1.392 159 I CB 0.032 37.779 38.000 -0.422 0.000 1.065 159 I HN 0.427 nan 8.210 nan 0.000 0.424 160 H N 0.373 119.413 119.070 -0.050 0.000 2.551 160 H HA 0.173 4.734 4.556 0.007 0.000 0.266 160 H C 0.802 176.113 175.328 -0.027 0.000 0.977 160 H CA 0.333 56.351 56.048 -0.050 0.000 1.163 160 H CB -0.182 29.553 29.762 -0.044 0.000 1.381 160 H HN 0.332 nan 8.280 nan 0.000 0.581 161 L N 2.199 123.464 121.223 0.070 0.000 2.533 161 L HA 0.051 4.396 4.340 0.008 0.000 0.239 161 L C 1.170 178.061 176.870 0.035 0.000 1.376 161 L CA -0.272 54.595 54.840 0.045 0.000 1.240 161 L CB 0.133 42.206 42.059 0.024 0.000 1.487 161 L HN -0.113 nan 8.230 nan 0.000 0.419 162 K N 0.580 121.004 120.400 0.041 0.000 2.280 162 K HA -0.109 4.216 4.320 0.008 0.000 0.202 162 K C 0.893 177.512 176.600 0.032 0.000 1.047 162 K CA 1.146 57.458 56.287 0.041 0.000 0.942 162 K CB -0.157 32.367 32.500 0.040 0.000 0.739 162 K HN 0.545 nan 8.250 nan 0.000 0.457 163 N N 0.269 118.983 118.700 0.023 0.000 2.270 163 N HA 0.088 4.832 4.740 0.008 0.000 0.198 163 N C -0.194 175.321 175.510 0.007 0.000 1.117 163 N CA -0.200 52.860 53.050 0.016 0.000 0.845 163 N CB 0.339 38.834 38.487 0.014 0.000 0.980 163 N HN -0.007 nan 8.380 nan 0.000 0.486 164 L N 1.265 122.490 121.223 0.003 0.000 2.499 164 L HA -0.009 4.336 4.340 0.008 0.000 0.273 164 L C 0.879 177.742 176.870 -0.011 0.000 1.195 164 L CA 0.834 55.665 54.840 -0.015 0.000 0.882 164 L CB 0.765 42.811 42.059 -0.023 0.000 1.133 164 L HN 0.320 nan 8.230 nan 0.000 0.483 165 E N 3.450 123.637 120.200 -0.020 0.000 2.367 165 E HA 0.229 4.584 4.350 0.008 0.000 0.204 165 E C -0.395 176.196 176.600 -0.015 0.000 0.840 165 E CA 0.065 56.461 56.400 -0.006 0.000 1.051 165 E CB 1.041 30.744 29.700 0.005 0.000 1.051 165 E HN 0.377 nan 8.360 nan 0.000 0.509 166 I N 2.123 122.658 120.570 -0.058 0.000 2.418 166 I HA 0.366 4.541 4.170 0.008 0.000 0.287 166 I C -0.977 175.010 176.117 -0.217 0.000 1.008 166 I CA -0.855 60.392 61.300 -0.090 0.000 1.104 166 I CB 1.664 39.621 38.000 -0.072 0.000 1.264 166 I HN -0.007 nan 8.210 nan 0.000 0.438 167 L N 5.569 126.702 121.223 -0.150 0.000 2.438 167 L HA 0.570 4.914 4.340 0.008 0.000 0.270 167 L C -0.748 176.072 176.870 -0.084 0.000 0.972 167 L CA 0.063 54.796 54.840 -0.178 0.000 0.831 167 L CB 1.964 43.971 42.059 -0.086 0.000 1.273 167 L HN 0.576 nan 8.230 nan 0.000 0.405 168 S N 5.937 121.570 115.700 -0.110 0.000 2.596 168 S HA 0.716 5.190 4.470 0.008 0.000 0.318 168 S C -0.485 174.159 174.600 0.074 0.000 1.097 168 S CA -0.475 57.766 58.200 0.067 0.000 1.080 168 S CB 0.435 63.786 63.200 0.252 0.000 0.991 168 S HN 0.559 nan 8.310 nan 0.000 0.471 169 I N 5.112 125.734 120.570 0.086 0.000 2.953 169 I HA 0.293 4.467 4.170 0.008 0.000 0.325 169 I C -0.024 176.154 176.117 0.102 0.000 1.421 169 I CA -0.482 60.866 61.300 0.080 0.000 0.845 169 I CB 0.490 38.521 38.000 0.052 0.000 2.186 169 I HN 0.350 nan 8.210 nan 0.000 0.604 170 R N 2.724 123.303 120.500 0.131 0.000 2.438 170 R HA 0.299 4.644 4.340 0.008 0.000 0.287 170 R C 0.260 176.636 176.300 0.128 0.000 1.077 170 R CA -0.350 55.845 56.100 0.160 0.000 1.034 170 R CB 0.239 30.657 30.300 0.197 0.000 0.993 170 R HN 0.362 nan 8.270 nan 0.000 0.459 171 N N 1.429 120.196 118.700 0.111 0.000 2.758 171 N HA -0.213 4.531 4.740 0.008 0.000 0.248 171 N C -0.699 174.846 175.510 0.057 0.000 1.076 171 N CA 0.691 53.786 53.050 0.074 0.000 0.696 171 N CB -1.066 37.476 38.487 0.092 0.000 0.979 171 N HN 0.720 nan 8.380 nan 0.000 0.550 172 N N 0.698 119.430 118.700 0.053 0.000 2.694 172 N HA 0.282 5.026 4.740 0.008 0.000 0.303 172 N C 0.371 175.903 175.510 0.036 0.000 1.364 172 N CA -0.285 52.792 53.050 0.046 0.000 0.862 172 N CB 0.504 39.020 38.487 0.048 0.000 1.107 172 N HN 0.082 nan 8.380 nan 0.000 0.512 173 K N 0.914 121.335 120.400 0.034 0.000 2.972 173 K HA 0.370 4.695 4.320 0.008 0.000 0.209 173 K C -0.763 175.858 176.600 0.034 0.000 1.128 173 K CA -0.134 56.172 56.287 0.031 0.000 1.024 173 K CB 0.307 32.824 32.500 0.028 0.000 0.754 173 K HN 0.296 nan 8.250 nan 0.000 0.454 174 L N 1.534 122.780 121.223 0.038 0.000 2.499 174 L HA 0.023 4.368 4.340 0.008 0.000 0.273 174 L C 1.164 178.062 176.870 0.047 0.000 1.195 174 L CA 0.558 55.422 54.840 0.040 0.000 0.882 174 L CB 0.427 42.510 42.059 0.040 0.000 1.133 174 L HN 0.264 nan 8.230 nan 0.000 0.483 175 K N 1.261 121.687 120.400 0.043 0.000 2.386 175 K HA 0.087 4.412 4.320 0.008 0.000 0.237 175 K C 0.546 177.171 176.600 0.042 0.000 1.122 175 K CA -0.086 56.231 56.287 0.050 0.000 0.838 175 K CB 0.360 32.888 32.500 0.046 0.000 1.364 175 K HN 0.500 nan 8.250 nan 0.000 0.440 176 S N 2.182 117.901 115.700 0.032 0.000 2.481 176 S HA 0.142 4.616 4.470 0.008 0.000 0.276 176 S C 0.678 175.287 174.600 0.015 0.000 1.247 176 S CA -0.475 57.739 58.200 0.022 0.000 1.053 176 S CB -0.078 63.135 63.200 0.022 0.000 0.925 176 S HN 0.355 nan 8.310 nan 0.000 0.491 177 I N 3.579 124.150 120.570 0.001 0.000 3.927 177 I HA 0.348 4.523 4.170 0.008 0.000 0.332 177 I C 1.192 177.300 176.117 -0.016 0.000 1.485 177 I CA -0.300 60.995 61.300 -0.007 0.000 1.131 177 I CB 0.271 38.258 38.000 -0.022 0.000 1.092 177 I HN 0.484 nan 8.210 nan 0.000 0.410 178 V N 2.084 121.992 119.914 -0.011 0.000 2.469 178 V HA -0.218 3.907 4.120 0.008 0.000 0.251 178 V C 2.303 178.394 176.094 -0.005 0.000 1.064 178 V CA 2.056 64.342 62.300 -0.024 0.000 1.066 178 V CB -0.142 31.673 31.823 -0.013 0.000 0.667 178 V HN 0.523 nan 8.190 nan 0.000 0.461 179 M N -0.810 118.825 119.600 0.058 0.000 2.460 179 M HA -0.019 4.466 4.480 0.008 0.000 0.263 179 M C 2.003 178.383 176.300 0.134 0.000 1.071 179 M CA 1.292 56.692 55.300 0.166 0.000 1.096 179 M CB -1.149 31.527 32.600 0.128 0.000 1.408 179 M HN 0.324 nan 8.290 nan 0.000 0.463 180 L N -0.569 120.678 121.223 0.039 0.000 2.353 180 L HA -0.115 4.230 4.340 0.008 0.000 0.220 180 L C 2.338 179.198 176.870 -0.018 0.000 1.133 180 L CA 0.882 55.732 54.840 0.018 0.000 0.798 180 L CB -1.272 40.782 42.059 -0.009 0.000 0.922 180 L HN 0.371 nan 8.230 nan 0.000 0.445 181 G N -0.657 108.084 108.800 -0.097 0.000 2.509 181 G HA2 -0.217 3.748 3.960 0.008 0.000 0.218 181 G HA3 -0.217 3.748 3.960 0.008 0.000 0.218 181 G C 1.291 176.014 174.900 -0.295 0.000 1.124 181 G CA 0.143 45.109 45.100 -0.222 0.000 0.776 181 G HN 0.308 nan 8.290 nan 0.000 0.547 182 F N -0.416 119.514 119.950 -0.033 0.000 2.615 182 F HA 0.275 4.806 4.527 0.008 0.000 0.297 182 F C 0.639 176.424 175.800 -0.024 0.000 1.124 182 F CA -0.273 57.709 58.000 -0.030 0.000 1.451 182 F CB 0.419 39.395 39.000 -0.041 0.000 1.103 182 F HN -0.077 nan 8.300 nan 0.000 0.569 183 L N 1.012 122.304 121.223 0.115 0.000 2.466 183 L HA 0.113 4.457 4.340 0.008 0.000 0.248 183 L C 1.774 178.665 176.870 0.036 0.000 1.240 183 L CA -0.229 54.653 54.840 0.069 0.000 1.180 183 L CB -0.707 41.378 42.059 0.044 0.000 1.413 183 L HN 0.036 nan 8.230 nan 0.000 0.406 184 S N 0.436 116.161 115.700 0.041 0.000 2.440 184 S HA -0.162 4.312 4.470 0.008 0.000 0.238 184 S C 1.491 176.101 174.600 0.017 0.000 1.010 184 S CA 0.987 59.200 58.200 0.021 0.000 0.972 184 S CB -0.138 63.080 63.200 0.030 0.000 0.774 184 S HN 0.577 nan 8.310 nan 0.000 0.501 185 K N 0.542 120.954 120.400 0.021 0.000 2.404 185 K HA 0.317 4.642 4.320 0.008 0.000 0.194 185 K C -0.104 176.506 176.600 0.017 0.000 1.023 185 K CA -0.238 56.060 56.287 0.018 0.000 1.094 185 K CB -0.100 32.411 32.500 0.018 0.000 0.841 185 K HN 0.412 nan 8.250 nan 0.000 0.523 186 L N 1.931 123.163 121.223 0.015 0.000 2.601 186 L HA -0.098 4.247 4.340 0.008 0.000 0.277 186 L C 1.563 178.451 176.870 0.030 0.000 1.219 186 L CA 0.507 55.357 54.840 0.017 0.000 0.915 186 L CB 0.326 42.392 42.059 0.012 0.000 1.160 186 L HN 0.299 nan 8.230 nan 0.000 0.494 187 E N 2.737 122.961 120.200 0.041 0.000 2.332 187 E HA 0.101 4.455 4.350 0.008 0.000 0.202 187 E C -0.382 176.283 176.600 0.108 0.000 0.877 187 E CA 0.166 56.605 56.400 0.065 0.000 0.979 187 E CB 0.910 30.645 29.700 0.057 0.000 0.969 187 E HN 0.394 nan 8.360 nan 0.000 0.495 188 V N 2.300 122.274 119.914 0.101 0.000 2.444 188 V HA 0.372 4.496 4.120 0.008 0.000 0.294 188 V C -1.203 174.965 176.094 0.123 0.000 1.022 188 V CA -0.784 61.614 62.300 0.163 0.000 0.850 188 V CB 1.693 33.597 31.823 0.136 0.000 0.992 188 V HN 0.208 nan 8.190 nan 0.000 0.426 189 L N 4.706 126.024 121.223 0.157 0.000 2.415 189 L HA 0.629 4.974 4.340 0.008 0.000 0.268 189 L C -0.859 176.100 176.870 0.148 0.000 0.984 189 L CA 0.063 54.965 54.840 0.102 0.000 0.853 189 L CB 1.576 43.665 42.059 0.051 0.000 1.215 189 L HN 0.581 nan 8.230 nan 0.000 0.419 190 D N 5.231 125.725 120.400 0.156 0.000 2.427 190 D HA 0.335 4.980 4.640 0.008 0.000 0.226 190 D C 0.034 176.424 176.300 0.150 0.000 1.076 190 D CA -0.042 54.074 54.000 0.193 0.000 0.849 190 D CB 1.052 41.984 40.800 0.219 0.000 1.052 190 D HN 0.635 nan 8.370 nan 0.000 0.515 191 L N 3.536 124.845 121.223 0.144 0.000 3.168 191 L HA 0.171 4.516 4.340 0.008 0.000 0.277 191 L C 0.644 177.604 176.870 0.150 0.000 1.245 191 L CA -0.622 54.290 54.840 0.120 0.000 1.035 191 L CB -0.028 42.074 42.059 0.072 0.000 1.399 191 L HN 0.409 nan 8.230 nan 0.000 0.580 192 H N 0.824 119.947 119.070 0.089 0.000 2.948 192 H HA 0.248 4.808 4.556 0.007 0.000 0.351 192 H C 1.291 176.661 175.328 0.070 0.000 1.079 192 H CA 1.276 57.372 56.048 0.081 0.000 1.407 192 H CB 0.800 30.611 29.762 0.082 0.000 1.373 192 H HN 0.299 nan 8.280 nan 0.000 0.605 193 G N 3.371 111.794 108.800 -0.629 0.000 2.160 193 G HA2 -0.299 3.666 3.960 0.008 0.000 0.251 193 G HA3 -0.299 3.666 3.960 0.008 0.000 0.251 193 G C 0.110 174.934 174.900 -0.126 0.000 1.008 193 G CA 0.328 45.162 45.100 -0.443 0.000 0.724 193 G HN 0.750 nan 8.290 nan 0.000 0.514 194 N N -0.219 118.447 118.700 -0.057 0.000 2.818 194 N HA 0.396 5.140 4.740 0.008 0.000 0.312 194 N C 0.539 176.060 175.510 0.018 0.000 1.368 194 N CA -0.240 52.813 53.050 0.005 0.000 0.817 194 N CB 0.354 38.865 38.487 0.040 0.000 1.116 194 N HN 0.347 nan 8.380 nan 0.000 0.519 195 E N 0.408 120.638 120.200 0.051 0.000 2.995 195 E HA 0.336 4.691 4.350 0.008 0.000 0.203 195 E C -0.606 176.061 176.600 0.112 0.000 0.980 195 E CA -0.073 56.366 56.400 0.064 0.000 1.172 195 E CB 0.387 30.114 29.700 0.045 0.000 1.088 195 E HN 0.372 nan 8.360 nan 0.000 0.463 196 I N 1.591 122.261 120.570 0.166 0.000 2.441 196 I HA 0.032 4.207 4.170 0.008 0.000 0.287 196 I C 1.410 177.745 176.117 0.363 0.000 1.049 196 I CA 0.299 61.730 61.300 0.218 0.000 1.381 196 I CB 1.189 39.305 38.000 0.193 0.000 1.409 196 I HN 0.110 nan 8.210 nan 0.000 0.523 197 T N 0.241 114.956 114.554 0.269 0.000 2.955 197 T HA 0.133 4.488 4.350 0.008 0.000 0.251 197 T C 0.457 175.311 174.700 0.258 0.000 1.002 197 T CA -0.235 62.021 62.100 0.260 0.000 0.970 197 T CB -0.003 68.929 68.868 0.107 0.000 1.091 197 T HN 0.437 nan 8.240 nan 0.000 0.495 198 N N 2.393 121.177 118.700 0.141 0.000 2.443 198 N HA 0.315 5.060 4.740 0.008 0.000 0.269 198 N C 0.299 175.772 175.510 -0.062 0.000 0.985 198 N CA -0.248 52.828 53.050 0.043 0.000 0.921 198 N CB 1.946 40.449 38.487 0.026 0.000 1.195 198 N HN 0.238 nan 8.380 nan 0.000 0.492 199 T N -0.139 114.324 114.554 -0.151 0.000 3.223 199 T HA 0.342 4.696 4.350 0.008 0.000 0.259 199 T C 0.925 175.534 174.700 -0.152 0.000 1.015 199 T CA -0.581 61.372 62.100 -0.245 0.000 0.908 199 T CB -0.503 68.085 68.868 -0.467 0.000 1.054 199 T HN 0.407 nan 8.240 nan 0.000 0.567 200 G N -0.129 108.607 108.800 -0.106 0.000 2.491 200 G HA2 0.412 4.377 3.960 0.008 0.000 0.238 200 G HA3 0.412 4.377 3.960 0.008 0.000 0.238 200 G C 1.143 175.981 174.900 -0.103 0.000 1.277 200 G CA -0.015 45.027 45.100 -0.097 0.000 0.851 200 G HN 1.128 nan 8.290 nan 0.000 0.573 201 G N 0.468 109.200 108.800 -0.113 0.000 2.241 201 G HA2 -0.286 3.678 3.960 0.008 0.000 0.244 201 G HA3 -0.286 3.678 3.960 0.008 0.000 0.244 201 G C 1.252 176.074 174.900 -0.130 0.000 0.998 201 G CA 0.483 45.503 45.100 -0.134 0.000 0.621 201 G HN 0.694 nan 8.290 nan 0.000 0.519 202 L N 0.901 122.054 121.223 -0.116 0.000 2.492 202 L HA 0.094 4.438 4.340 0.008 0.000 0.223 202 L C 2.830 179.644 176.870 -0.093 0.000 1.132 202 L CA 1.383 56.161 54.840 -0.104 0.000 0.850 202 L CB -0.327 41.663 42.059 -0.114 0.000 0.966 202 L HN 0.380 nan 8.230 nan 0.000 0.454 203 T N 0.441 114.937 114.554 -0.097 0.000 2.803 203 T HA -0.175 4.180 4.350 0.008 0.000 0.269 203 T C 1.847 176.499 174.700 -0.080 0.000 1.052 203 T CA 1.390 63.440 62.100 -0.082 0.000 1.136 203 T CB -0.021 68.797 68.868 -0.084 0.000 0.864 203 T HN 0.421 nan 8.240 nan 0.000 0.467 204 R N 0.225 120.664 120.500 -0.102 0.000 2.297 204 R HA 0.271 4.615 4.340 0.008 0.000 0.197 204 R C 0.471 176.727 176.300 -0.072 0.000 0.943 204 R CA 0.039 56.081 56.100 -0.097 0.000 1.038 204 R CB -0.147 30.068 30.300 -0.142 0.000 0.957 204 R HN 0.354 nan 8.270 nan 0.000 0.484 205 L N 2.040 123.224 121.223 -0.065 0.000 2.367 205 L HA 0.138 4.482 4.340 0.008 0.000 0.275 205 L C 0.808 177.661 176.870 -0.027 0.000 1.129 205 L CA 0.198 55.013 54.840 -0.041 0.000 0.839 205 L CB 1.008 43.045 42.059 -0.037 0.000 1.133 205 L HN 0.071 nan 8.230 nan 0.000 0.453 206 K N 1.622 122.013 120.400 -0.015 0.000 2.412 206 K HA 0.145 4.469 4.320 0.008 0.000 0.202 206 K C 0.890 177.493 176.600 0.004 0.000 1.102 206 K CA 0.053 56.335 56.287 -0.007 0.000 1.027 206 K CB 0.627 33.123 32.500 -0.007 0.000 0.931 206 K HN 0.400 nan 8.250 nan 0.000 0.557 207 K N 0.977 121.382 120.400 0.009 0.000 2.358 207 K HA 0.167 4.492 4.320 0.008 0.000 0.200 207 K C -0.190 176.429 176.600 0.032 0.000 1.030 207 K CA -0.106 56.193 56.287 0.020 0.000 1.097 207 K CB 1.031 33.543 32.500 0.020 0.000 0.862 207 K HN -0.143 nan 8.250 nan 0.000 0.534 208 V N 3.019 122.950 119.914 0.028 0.000 2.493 208 V HA -0.076 4.049 4.120 0.008 0.000 0.292 208 V C 0.888 177.021 176.094 0.065 0.000 1.016 208 V CA 0.450 62.778 62.300 0.046 0.000 1.097 208 V CB 0.499 32.338 31.823 0.027 0.000 0.947 208 V HN 0.308 nan 8.190 nan 0.000 0.479 209 N N 3.055 121.822 118.700 0.111 0.000 2.414 209 N HA 0.072 4.816 4.740 0.008 0.000 0.177 209 N C -0.168 175.495 175.510 0.255 0.000 1.062 209 N CA 0.413 53.556 53.050 0.154 0.000 0.890 209 N CB 0.572 39.161 38.487 0.170 0.000 1.070 209 N HN 0.788 nan 8.380 nan 0.000 0.454 210 W N 1.536 122.854 121.300 0.030 0.000 3.036 210 W HA 0.408 5.073 4.660 0.007 0.000 0.337 210 W C -2.067 174.475 176.519 0.038 0.000 1.055 210 W CA -0.607 56.760 57.345 0.038 0.000 1.248 210 W CB 0.597 30.081 29.460 0.039 0.000 1.335 210 W HN -0.279 nan 8.180 nan 0.000 0.446 211 I N 3.770 124.150 120.570 -0.317 0.000 2.647 211 I HA 0.428 4.603 4.170 0.008 0.000 0.295 211 I C -0.586 175.373 176.117 -0.263 0.000 1.078 211 I CA -0.558 60.653 61.300 -0.148 0.000 1.048 211 I CB 2.063 40.010 38.000 -0.089 0.000 1.239 211 I HN 0.109 nan 8.210 nan 0.000 0.421 212 D N 5.282 125.658 120.400 -0.039 0.000 2.481 212 D HA 0.472 5.116 4.640 0.008 0.000 0.246 212 D C -0.644 175.710 176.300 0.090 0.000 1.109 212 D CA -0.169 53.847 54.000 0.026 0.000 0.845 212 D CB 1.852 42.757 40.800 0.174 0.000 1.160 212 D HN 0.635 nan 8.370 nan 0.000 0.534 213 L N 3.284 124.565 121.223 0.097 0.000 3.288 213 L HA 0.144 4.489 4.340 0.008 0.000 0.293 213 L C 0.661 177.670 176.870 0.232 0.000 1.294 213 L CA -0.210 54.733 54.840 0.172 0.000 1.006 213 L CB 0.817 42.967 42.059 0.152 0.000 1.407 213 L HN 0.347 nan 8.230 nan 0.000 0.592 214 T N -3.263 111.396 114.554 0.174 0.000 2.849 214 T HA 0.467 4.822 4.350 0.008 0.000 0.284 214 T C 1.247 175.943 174.700 -0.007 0.000 1.004 214 T CA 0.177 62.351 62.100 0.123 0.000 1.021 214 T CB 1.549 70.539 68.868 0.202 0.000 1.013 214 T HN 0.335 nan 8.240 nan 0.000 0.527 215 G N 1.316 110.058 108.800 -0.096 0.000 2.305 215 G HA2 -0.203 3.761 3.960 0.008 0.000 0.287 215 G HA3 -0.203 3.761 3.960 0.008 0.000 0.287 215 G C 0.019 174.781 174.900 -0.230 0.000 1.036 215 G CA -0.214 44.757 45.100 -0.216 0.000 0.887 215 G HN 0.847 nan 8.290 nan 0.000 0.505 216 Q N -0.252 119.462 119.800 -0.143 0.000 2.332 216 Q HA 0.394 4.739 4.340 0.008 0.000 0.263 216 Q C 0.458 176.409 176.000 -0.081 0.000 0.979 216 Q CA 0.551 56.322 55.803 -0.052 0.000 0.885 216 Q CB 0.916 29.724 28.738 0.118 0.000 1.218 216 Q HN 0.547 nan 8.270 nan 0.000 0.405 217 K N 1.404 121.776 120.400 -0.047 0.000 2.616 217 K HA 0.326 4.650 4.320 0.008 0.000 0.241 217 K C -1.117 175.476 176.600 -0.012 0.000 0.961 217 K CA -0.374 55.886 56.287 -0.046 0.000 0.942 217 K CB 1.349 33.816 32.500 -0.053 0.000 1.153 217 K HN 0.614 nan 8.250 nan 0.000 0.452 218 C N 3.456 122.754 119.300 -0.003 0.000 2.329 218 C HA 0.607 5.072 4.460 0.008 0.000 0.329 218 C C -0.168 174.817 174.990 -0.010 0.000 1.275 218 C CA -0.546 58.480 59.018 0.013 0.000 1.726 218 C CB 0.491 28.255 27.740 0.041 0.000 2.291 218 C HN 0.665 nan 8.230 nan 0.000 0.514 219 V N 8.376 128.291 119.914 0.001 0.000 2.409 219 V HA 0.544 4.669 4.120 0.008 0.000 0.291 219 V C -0.327 175.775 176.094 0.014 0.000 1.020 219 V CA -0.275 62.024 62.300 -0.003 0.000 0.848 219 V CB 1.195 33.014 31.823 -0.007 0.000 0.990 219 V HN 0.974 nan 8.190 nan 0.000 0.430 220 N N 3.731 122.443 118.700 0.020 0.000 2.424 220 N HA 0.225 4.970 4.740 0.008 0.000 0.257 220 N C -0.143 175.388 175.510 0.034 0.000 1.250 220 N CA -0.216 52.858 53.050 0.040 0.000 0.946 220 N CB 0.592 39.117 38.487 0.063 0.000 1.175 220 N HN 0.896 nan 8.380 nan 0.000 0.477 221 E N 0.949 121.174 120.200 0.041 0.000 2.414 221 E HA 0.147 4.501 4.350 0.008 0.000 0.263 221 E C -2.212 174.411 176.600 0.038 0.000 1.000 221 E CA -1.078 55.344 56.400 0.037 0.000 0.914 221 E CB 0.140 29.864 29.700 0.040 0.000 0.948 221 E HN 0.290 nan 8.360 nan 0.000 0.444 222 P HA -0.016 nan 4.420 nan 0.000 0.269 222 P C -1.033 176.292 177.300 0.042 0.000 1.217 222 P CA -0.076 63.045 63.100 0.034 0.000 0.783 222 P CB 0.642 32.364 31.700 0.037 0.000 0.898 223 V N 1.540 121.481 119.914 0.045 0.000 3.001 223 V HA 0.348 4.473 4.120 0.008 0.000 0.314 223 V C -0.124 176.010 176.094 0.067 0.000 1.099 223 V CA -1.057 61.274 62.300 0.051 0.000 0.989 223 V CB 2.247 34.101 31.823 0.052 0.000 1.040 223 V HN 0.432 nan 8.190 nan 0.000 0.434 224 K N 2.730 123.168 120.400 0.063 0.000 2.218 224 K HA 0.251 4.576 4.320 0.008 0.000 0.276 224 K C -0.835 175.833 176.600 0.112 0.000 1.022 224 K CA -0.348 55.994 56.287 0.091 0.000 0.946 224 K CB 0.608 33.142 32.500 0.055 0.000 1.000 224 K HN 0.645 nan 8.250 nan 0.000 0.468 225 Y N 4.569 124.923 120.300 0.091 0.000 2.632 225 Y HA -0.017 4.538 4.550 0.008 0.000 0.329 225 Y C -0.763 175.167 175.900 0.051 0.000 1.174 225 Y CA 0.609 58.769 58.100 0.100 0.000 1.469 225 Y CB 0.364 38.994 38.460 0.284 0.000 1.242 225 Y HN 0.553 nan 8.280 nan 0.000 0.540 226 Q N 5.829 125.146 119.800 -0.806 0.000 2.416 226 Q HA 0.378 4.722 4.340 0.008 0.000 0.281 226 Q C -2.725 172.741 176.000 -0.890 0.000 1.067 226 Q CA -2.360 52.908 55.803 -0.891 0.000 0.809 226 Q CB 2.160 30.658 28.738 -0.399 0.000 1.418 226 Q HN 0.277 nan 8.270 nan 0.000 0.411 227 P HA -0.196 nan 4.420 nan 0.000 0.216 227 P C -0.541 176.651 177.300 -0.180 0.000 1.150 227 P CA 1.354 64.297 63.100 -0.261 0.000 0.843 227 P CB 0.229 31.857 31.700 -0.121 0.000 0.787 228 E N -0.043 119.973 120.200 -0.307 0.000 1.936 228 E HA 0.231 4.586 4.350 0.008 0.000 0.267 228 E C -0.501 175.761 176.600 -0.563 0.000 1.076 228 E CA -0.404 55.672 56.400 -0.541 0.000 0.870 228 E CB -0.155 29.073 29.700 -0.786 0.000 1.093 228 E HN 0.120 nan 8.360 nan 0.000 0.411 229 L N 4.782 125.922 121.223 -0.140 0.000 2.314 229 L HA 0.231 4.575 4.340 0.008 0.000 0.275 229 L C -1.396 175.761 176.870 0.478 0.000 1.068 229 L CA -0.554 54.344 54.840 0.096 0.000 0.894 229 L CB -0.042 42.102 42.059 0.142 0.000 1.275 229 L HN 0.352 nan 8.230 nan 0.000 0.432 230 Y N 5.079 125.458 120.300 0.133 0.000 2.335 230 Y HA 0.584 5.139 4.550 0.008 0.000 0.338 230 Y C 0.111 176.063 175.900 0.086 0.000 0.977 230 Y CA -1.520 56.625 58.100 0.075 0.000 1.114 230 Y CB 1.324 39.776 38.460 -0.013 0.000 1.182 230 Y HN 0.209 nan 8.280 nan 0.000 0.463 231 I N 1.868 122.574 120.570 0.227 0.000 2.828 231 I HA 0.314 4.489 4.170 0.008 0.000 0.302 231 I C -0.033 176.104 176.117 0.034 0.000 1.101 231 I CA -0.774 60.632 61.300 0.176 0.000 1.031 231 I CB 2.315 40.502 38.000 0.312 0.000 1.231 231 I HN 0.396 nan 8.210 nan 0.000 0.427 232 T N 3.225 117.808 114.554 0.048 0.000 2.856 232 T HA 0.127 4.482 4.350 0.008 0.000 0.292 232 T C 0.375 175.082 174.700 0.010 0.000 0.980 232 T CA -0.290 61.800 62.100 -0.017 0.000 1.091 232 T CB 0.227 69.144 68.868 0.082 0.000 0.936 232 T HN 0.537 nan 8.240 nan 0.000 0.503 233 N N 1.804 120.408 118.700 -0.160 0.000 2.468 233 N HA -0.004 4.741 4.740 0.008 0.000 0.265 233 N C 0.961 176.594 175.510 0.205 0.000 1.199 233 N CA -0.235 52.755 53.050 -0.101 0.000 0.928 233 N CB 0.499 38.755 38.487 -0.385 0.000 1.059 233 N HN 0.656 nan 8.380 nan 0.000 0.467 234 T N -0.365 114.353 114.554 0.274 0.000 3.092 234 T HA 0.134 4.488 4.350 0.008 0.000 0.258 234 T C 0.303 175.121 174.700 0.198 0.000 1.031 234 T CA -0.394 61.865 62.100 0.266 0.000 0.925 234 T CB 0.055 69.041 68.868 0.197 0.000 1.036 234 T HN 0.126 nan 8.240 nan 0.000 0.544 235 V N 2.267 122.272 119.914 0.152 0.000 2.406 235 V HA 0.438 4.563 4.120 0.008 0.000 0.272 235 V C -0.050 176.111 176.094 0.112 0.000 1.043 235 V CA -0.615 61.648 62.300 -0.062 0.000 0.915 235 V CB 0.677 32.174 31.823 -0.544 0.000 0.988 235 V HN 0.344 nan 8.190 nan 0.000 0.466 236 K N 3.159 123.629 120.400 0.116 0.000 2.427 236 K HA 0.461 4.786 4.320 0.008 0.000 0.252 236 K C -0.902 175.761 176.600 0.104 0.000 0.931 236 K CA -0.878 55.462 56.287 0.089 0.000 0.793 236 K CB 2.380 34.874 32.500 -0.010 0.000 1.211 236 K HN 0.839 nan 8.250 nan 0.000 0.426 237 D N 1.650 122.096 120.400 0.077 0.000 2.398 237 D HA 0.114 4.759 4.640 0.008 0.000 0.247 237 D C -1.891 174.390 176.300 -0.032 0.000 1.227 237 D CA -1.838 52.194 54.000 0.053 0.000 0.980 237 D CB 0.284 41.131 40.800 0.078 0.000 1.106 237 D HN 0.074 nan 8.370 nan 0.000 0.493 238 P HA -0.100 nan 4.420 nan 0.000 0.218 238 P C 0.247 177.507 177.300 -0.068 0.000 1.146 238 P CA 1.111 64.165 63.100 -0.077 0.000 0.813 238 P CB 0.085 31.742 31.700 -0.071 0.000 0.778 239 D N -1.720 118.648 120.400 -0.052 0.000 2.352 239 D HA 0.077 4.721 4.640 0.008 0.000 0.232 239 D C 1.577 177.826 176.300 -0.085 0.000 1.055 239 D CA 0.943 54.908 54.000 -0.059 0.000 0.891 239 D CB -0.535 40.241 40.800 -0.040 0.000 0.897 239 D HN 0.131 nan 8.370 nan 0.000 0.529 240 G N 1.414 110.156 108.800 -0.097 0.000 2.168 240 G HA2 -0.347 3.617 3.960 0.008 0.000 0.263 240 G HA3 -0.347 3.617 3.960 0.008 0.000 0.263 240 G C 0.388 175.159 174.900 -0.214 0.000 0.977 240 G CA -0.162 44.849 45.100 -0.147 0.000 0.659 240 G HN 0.308 nan 8.290 nan 0.000 0.533 241 R N -0.574 119.845 120.500 -0.135 0.000 2.357 241 R HA 0.261 4.606 4.340 0.008 0.000 0.296 241 R C 0.361 176.651 176.300 -0.016 0.000 1.052 241 R CA -0.757 55.275 56.100 -0.115 0.000 0.988 241 R CB 0.609 30.898 30.300 -0.019 0.000 1.025 241 R HN 0.227 nan 8.270 nan 0.000 0.469 242 W N 3.644 124.958 121.300 0.024 0.000 2.257 242 W HA 0.016 4.680 4.660 0.007 0.000 0.337 242 W C 0.364 176.892 176.519 0.015 0.000 1.321 242 W CA -0.044 57.316 57.345 0.026 0.000 1.267 242 W CB 0.009 29.510 29.460 0.067 0.000 1.187 242 W HN 0.431 nan 8.180 nan 0.000 0.565 243 I N 3.709 124.415 120.570 0.226 0.000 2.321 243 I HA 0.020 4.195 4.170 0.008 0.000 0.291 243 I C 0.667 176.752 176.117 -0.053 0.000 0.998 243 I CA -0.447 60.902 61.300 0.082 0.000 1.227 243 I CB 1.062 39.076 38.000 0.023 0.000 1.368 243 I HN 0.223 nan 8.210 nan 0.000 0.466 244 S N 7.975 123.616 115.700 -0.098 0.000 2.528 244 S HA 0.433 4.907 4.470 0.008 0.000 0.277 244 S C -2.310 172.107 174.600 -0.305 0.000 1.297 244 S CA -1.118 56.828 58.200 -0.422 0.000 1.052 244 S CB 0.628 63.681 63.200 -0.246 0.000 0.917 244 S HN 0.309 nan 8.310 nan 0.000 0.492 245 P HA 0.169 nan 4.420 nan 0.000 0.274 245 P C 0.073 177.318 177.300 -0.092 0.000 1.237 245 P CA -0.461 62.525 63.100 -0.189 0.000 0.793 245 P CB 0.113 31.679 31.700 -0.225 0.000 0.977 246 Y N -0.490 119.828 120.300 0.031 0.000 2.509 246 Y HA 0.354 4.908 4.550 0.008 0.000 0.270 246 Y C 0.068 176.040 175.900 0.121 0.000 1.103 246 Y CA -0.323 57.805 58.100 0.046 0.000 1.278 246 Y CB -0.341 38.147 38.460 0.047 0.000 1.087 246 Y HN 0.251 nan 8.280 nan 0.000 0.542 247 Y N 1.193 121.345 120.300 -0.247 0.000 2.433 247 Y HA 0.659 5.214 4.550 0.008 0.000 0.337 247 Y C -1.788 174.073 175.900 -0.064 0.000 1.026 247 Y CA -2.417 55.630 58.100 -0.088 0.000 1.037 247 Y CB 1.429 39.862 38.460 -0.044 0.000 1.245 247 Y HN -0.041 nan 8.280 nan 0.000 0.443 248 I N 5.631 125.748 120.570 -0.756 0.000 2.466 248 I HA 0.357 4.532 4.170 0.008 0.000 0.289 248 I C -0.180 175.482 176.117 -0.759 0.000 1.026 248 I CA -0.934 60.042 61.300 -0.539 0.000 1.078 248 I CB 2.160 39.945 38.000 -0.358 0.000 1.249 248 I HN 0.735 nan 8.210 nan 0.000 0.429 249 S N 4.731 120.254 115.700 -0.295 0.000 2.589 249 S HA 0.189 4.664 4.470 0.008 0.000 0.265 249 S C 0.669 175.386 174.600 0.194 0.000 1.342 249 S CA -0.303 57.877 58.200 -0.033 0.000 1.005 249 S CB 0.559 63.850 63.200 0.153 0.000 0.909 249 S HN 0.852 nan 8.310 nan 0.000 0.555 250 N N 0.446 119.228 118.700 0.137 0.000 2.725 250 N HA -0.201 4.544 4.740 0.008 0.000 0.249 250 N C 0.828 176.441 175.510 0.171 0.000 1.103 250 N CA 0.640 53.781 53.050 0.152 0.000 0.707 250 N CB -1.767 36.797 38.487 0.129 0.000 1.043 250 N HN 1.581 nan 8.380 nan 0.000 0.553 251 G N -1.018 107.836 108.800 0.089 0.000 2.168 251 G HA2 -0.281 3.683 3.960 0.008 0.000 0.257 251 G HA3 -0.281 3.683 3.960 0.008 0.000 0.257 251 G C 0.648 175.548 174.900 -0.000 0.000 0.997 251 G CA 0.799 45.923 45.100 0.040 0.000 0.708 251 G HN 0.805 nan 8.290 nan 0.000 0.520 252 G N -0.730 108.055 108.800 -0.025 0.000 2.684 252 G HA2 0.577 4.542 3.960 0.008 0.000 0.255 252 G HA3 0.577 4.542 3.960 0.008 0.000 0.255 252 G C 0.252 174.956 174.900 -0.326 0.000 1.219 252 G CA 0.761 45.683 45.100 -0.296 0.000 0.901 252 G HN 0.982 nan 8.290 nan 0.000 0.548 253 S N -1.500 113.964 115.700 -0.395 0.000 2.671 253 S HA 0.610 5.085 4.470 0.008 0.000 0.299 253 S C -1.584 172.815 174.600 -0.335 0.000 1.116 253 S CA -0.428 57.595 58.200 -0.295 0.000 0.912 253 S CB 1.893 64.944 63.200 -0.247 0.000 1.130 253 S HN 0.630 nan 8.310 nan 0.000 0.501 254 Y N 0.528 120.599 120.300 -0.382 0.000 2.442 254 Y HA 0.712 5.267 4.550 0.008 0.000 0.344 254 Y C -1.325 174.379 175.900 -0.328 0.000 0.976 254 Y CA -0.836 57.017 58.100 -0.411 0.000 1.040 254 Y CB 1.443 39.679 38.460 -0.374 0.000 1.228 254 Y HN 0.531 nan 8.280 nan 0.000 0.451 255 V N 6.082 125.352 119.914 -1.074 0.000 2.697 255 V HA 0.324 4.448 4.120 0.008 0.000 0.300 255 V C -1.173 174.339 176.094 -0.970 0.000 1.115 255 V CA -0.548 61.253 62.300 -0.833 0.000 0.912 255 V CB 1.502 33.053 31.823 -0.452 0.000 1.024 255 V HN 0.883 nan 8.190 nan 0.000 0.431 256 D N 5.148 125.078 120.400 -0.783 0.000 2.886 256 D HA -0.102 4.543 4.640 0.008 0.000 0.221 256 D C 1.168 176.993 176.300 -0.792 0.000 1.227 256 D CA 2.336 56.033 54.000 -0.504 0.000 0.746 256 D CB -0.972 39.681 40.800 -0.244 0.000 0.935 256 D HN 2.030 nan 8.370 nan 0.000 0.399 257 G N 0.196 108.267 108.800 -1.216 0.000 2.184 257 G HA2 -0.321 3.644 3.960 0.008 0.000 0.264 257 G HA3 -0.321 3.644 3.960 0.008 0.000 0.264 257 G C 0.567 174.802 174.900 -1.107 0.000 0.975 257 G CA 0.394 44.310 45.100 -1.973 0.000 0.642 257 G HN 0.838 nan 8.290 nan 0.000 0.536 258 C N 0.808 119.536 119.300 -0.954 0.000 2.322 258 C HA 0.700 5.165 4.460 0.008 0.000 0.324 258 C C 0.550 175.168 174.990 -0.620 0.000 1.284 258 C CA -0.988 57.636 59.018 -0.657 0.000 1.606 258 C CB 1.307 28.700 27.740 -0.579 0.000 2.251 258 C HN 0.378 nan 8.230 nan 0.000 0.502 259 V N 5.102 124.719 119.914 -0.495 0.000 2.347 259 V HA 0.410 4.535 4.120 0.008 0.000 0.280 259 V C -0.171 175.511 176.094 -0.688 0.000 1.021 259 V CA -0.153 61.751 62.300 -0.660 0.000 0.847 259 V CB 0.843 32.141 31.823 -0.876 0.000 0.990 259 V HN 0.709 nan 8.190 nan 0.000 0.444 260 L N 4.912 125.695 121.223 -0.734 0.000 2.298 260 L HA 0.562 4.907 4.340 0.008 0.000 0.284 260 L C -0.754 175.882 176.870 -0.391 0.000 1.013 260 L CA -0.312 54.195 54.840 -0.555 0.000 0.824 260 L CB 1.460 43.081 42.059 -0.730 0.000 1.221 260 L HN 0.516 nan 8.230 nan 0.000 0.418 261 W N 2.114 123.496 121.300 0.136 0.000 2.632 261 W HA 0.408 5.073 4.660 0.008 0.000 0.328 261 W C -0.188 176.429 176.519 0.163 0.000 1.044 261 W CA -0.574 56.834 57.345 0.105 0.000 1.225 261 W CB 2.468 31.973 29.460 0.074 0.000 1.396 261 W HN 0.399 nan 8.180 nan 0.000 0.499 262 E N 3.704 124.099 120.200 0.326 0.000 2.101 262 E HA 0.249 4.604 4.350 0.008 0.000 0.260 262 E C -0.798 175.911 176.600 0.182 0.000 0.897 262 E CA -0.936 55.592 56.400 0.214 0.000 0.744 262 E CB 1.745 31.536 29.700 0.152 0.000 1.140 262 E HN 0.107 nan 8.360 nan 0.000 0.419 263 L N 5.311 126.635 121.223 0.168 0.000 2.335 263 L HA 0.296 4.641 4.340 0.008 0.000 0.268 263 L C -1.686 175.317 176.870 0.222 0.000 1.037 263 L CA -2.223 52.729 54.840 0.187 0.000 0.895 263 L CB 1.150 43.356 42.059 0.245 0.000 1.266 263 L HN 0.143 nan 8.230 nan 0.000 0.439 264 P HA -0.056 nan 4.420 nan 0.000 0.220 264 P C 0.248 177.654 177.300 0.177 0.000 1.148 264 P CA 0.946 64.131 63.100 0.141 0.000 0.803 264 P CB 0.530 32.282 31.700 0.087 0.000 0.782 265 V N -2.189 117.807 119.914 0.136 0.000 3.001 265 V HA 0.254 4.378 4.120 0.008 0.000 0.314 265 V C -0.563 175.424 176.094 -0.179 0.000 1.099 265 V CA -1.410 60.912 62.300 0.036 0.000 0.989 265 V CB 1.873 33.697 31.823 0.001 0.000 1.040 265 V HN -0.106 nan 8.190 nan 0.000 0.434 266 Y N 1.731 121.649 120.300 -0.637 0.000 2.610 266 Y HA 0.403 4.958 4.550 0.007 0.000 0.332 266 Y C 0.374 176.026 175.900 -0.413 0.000 1.201 266 Y CA 1.229 58.737 58.100 -0.987 0.000 1.465 266 Y CB 0.843 38.814 38.460 -0.816 0.000 1.283 266 Y HN 0.748 nan 8.280 nan 0.000 0.563 267 T N 3.795 117.660 114.554 -1.148 0.000 2.896 267 T HA 0.206 4.561 4.350 0.008 0.000 0.297 267 T C -0.064 173.918 174.700 -1.196 0.000 1.108 267 T CA -0.363 61.223 62.100 -0.856 0.000 1.004 267 T CB 0.936 69.562 68.868 -0.403 0.000 1.159 267 T HN 0.760 nan 8.240 nan 0.000 0.499 268 D N 1.501 121.515 120.400 -0.643 0.000 2.349 268 D HA 0.187 4.831 4.640 0.008 0.000 0.214 268 D C 0.370 176.532 176.300 -0.230 0.000 1.063 268 D CA 0.108 53.885 54.000 -0.373 0.000 0.847 268 D CB 0.367 41.144 40.800 -0.040 0.000 0.933 268 D HN 0.694 nan 8.370 nan 0.000 0.513 269 E N -0.197 119.843 120.200 -0.267 0.000 2.400 269 E HA 0.387 4.741 4.350 0.008 0.000 0.285 269 E C -1.648 174.781 176.600 -0.284 0.000 1.005 269 E CA -0.834 55.434 56.400 -0.219 0.000 0.816 269 E CB 2.122 31.742 29.700 -0.134 0.000 1.220 269 E HN -0.049 nan 8.360 nan 0.000 0.426 270 V N 0.107 119.799 119.914 -0.370 0.000 3.141 270 V HA 0.981 5.106 4.120 0.008 0.000 0.312 270 V C -0.613 175.330 176.094 -0.252 0.000 1.157 270 V CA -0.090 61.913 62.300 -0.496 0.000 1.041 270 V CB 1.564 32.608 31.823 -1.299 0.000 1.071 270 V HN 0.834 nan 8.190 nan 0.000 0.441 271 S N 0.732 116.441 115.700 0.016 0.000 2.588 271 S HA 0.866 5.341 4.470 0.008 0.000 0.269 271 S C -1.284 173.562 174.600 0.410 0.000 1.157 271 S CA -0.551 57.751 58.200 0.169 0.000 0.824 271 S CB 1.714 64.950 63.200 0.060 0.000 1.126 271 S HN 2.134 nan 8.310 nan 0.000 0.464 272 Y N -0.912 119.498 120.300 0.184 0.000 2.609 272 Y HA 0.885 5.440 4.550 0.008 0.000 0.342 272 Y C -1.055 174.846 175.900 0.002 0.000 1.058 272 Y CA -1.185 56.952 58.100 0.062 0.000 1.055 272 Y CB 1.323 39.782 38.460 -0.001 0.000 1.292 272 Y HN 0.779 nan 8.280 nan 0.000 0.476 273 K N 1.901 122.276 120.400 -0.042 0.000 2.435 273 K HA 0.648 4.972 4.320 0.008 0.000 0.251 273 K C -1.826 174.473 176.600 -0.502 0.000 0.954 273 K CA -0.809 55.265 56.287 -0.355 0.000 0.820 273 K CB 2.707 34.895 32.500 -0.521 0.000 1.292 273 K HN 0.702 nan 8.250 nan 0.000 0.436 274 F N -1.785 117.931 119.950 -0.390 0.000 2.599 274 F HA 0.747 5.279 4.527 0.008 0.000 0.311 274 F C -0.816 175.034 175.800 0.083 0.000 1.076 274 F CA -0.933 56.972 58.000 -0.158 0.000 0.937 274 F CB 2.279 41.177 39.000 -0.170 0.000 1.282 274 F HN 0.347 nan 8.300 nan 0.000 0.460 275 S N 1.669 117.549 115.700 0.300 0.000 2.652 275 S HA 0.554 5.028 4.470 0.008 0.000 0.273 275 S C -1.862 172.797 174.600 0.098 0.000 1.172 275 S CA -0.187 58.064 58.200 0.085 0.000 1.009 275 S CB 1.086 64.278 63.200 -0.015 0.000 1.094 275 S HN 0.955 nan 8.310 nan 0.000 0.471 276 E N 2.908 123.155 120.200 0.078 0.000 2.343 276 E HA 0.468 4.822 4.350 0.008 0.000 0.278 276 E C -2.013 174.619 176.600 0.053 0.000 0.910 276 E CA -0.519 55.941 56.400 0.100 0.000 0.757 276 E CB 0.864 30.675 29.700 0.185 0.000 1.218 276 E HN 0.566 nan 8.360 nan 0.000 0.435 277 Y N 3.456 123.816 120.300 0.101 0.000 2.402 277 Y HA 0.295 4.850 4.550 0.008 0.000 0.333 277 Y C 0.475 176.427 175.900 0.087 0.000 1.076 277 Y CA 0.140 58.285 58.100 0.076 0.000 1.299 277 Y CB 0.369 38.850 38.460 0.035 0.000 1.197 277 Y HN 0.399 nan 8.280 nan 0.000 0.517 278 I N -0.037 120.662 120.570 0.216 0.000 2.797 278 I HA 0.588 4.762 4.170 0.008 0.000 0.307 278 I C -0.975 175.198 176.117 0.093 0.000 1.033 278 I CA -1.237 60.147 61.300 0.141 0.000 1.071 278 I CB 2.163 40.227 38.000 0.107 0.000 1.255 278 I HN 0.405 nan 8.210 nan 0.000 0.445 279 N N 2.423 121.154 118.700 0.051 0.000 2.426 279 N HA 0.604 5.348 4.740 0.008 0.000 0.275 279 N C -1.373 174.134 175.510 -0.004 0.000 1.019 279 N CA -0.565 52.499 53.050 0.024 0.000 0.941 279 N CB 2.074 40.570 38.487 0.015 0.000 1.123 279 N HN 0.363 nan 8.380 nan 0.000 0.486 280 V N 1.819 121.727 119.914 -0.011 0.000 2.569 280 V HA 0.653 4.777 4.120 0.008 0.000 0.301 280 V C 0.843 176.928 176.094 -0.016 0.000 1.044 280 V CA -0.380 61.904 62.300 -0.026 0.000 0.874 280 V CB 0.838 32.635 31.823 -0.043 0.000 1.002 280 V HN 0.997 nan 8.190 nan 0.000 0.424 281 G N 4.931 113.722 108.800 -0.015 0.000 2.583 281 G HA2 -0.271 3.693 3.960 0.008 0.000 0.292 281 G HA3 -0.271 3.693 3.960 0.008 0.000 0.292 281 G C 0.478 175.379 174.900 0.002 0.000 1.203 281 G CA 0.791 45.888 45.100 -0.004 0.000 0.987 281 G HN 0.733 nan 8.290 nan 0.000 0.554 282 E N 0.404 120.611 120.200 0.012 0.000 2.479 282 E HA 0.338 4.692 4.350 0.008 0.000 0.193 282 E C 0.951 177.559 176.600 0.014 0.000 1.049 282 E CA 0.716 57.125 56.400 0.015 0.000 0.870 282 E CB 0.462 30.177 29.700 0.025 0.000 0.944 282 E HN 0.407 nan 8.360 nan 0.000 0.492 283 T N -0.178 114.381 114.554 0.009 0.000 2.858 283 T HA 0.318 4.673 4.350 0.008 0.000 0.285 283 T C -1.334 173.365 174.700 -0.002 0.000 1.052 283 T CA -0.762 61.339 62.100 0.001 0.000 1.009 283 T CB 1.393 70.259 68.868 -0.003 0.000 1.241 283 T HN -0.086 nan 8.240 nan 0.000 0.542 284 E N -0.010 120.191 120.200 0.002 0.000 2.320 284 E HA 0.772 5.126 4.350 0.008 0.000 0.264 284 E C -1.155 175.494 176.600 0.082 0.000 0.923 284 E CA -1.323 55.110 56.400 0.054 0.000 0.796 284 E CB 2.206 31.928 29.700 0.037 0.000 1.262 284 E HN 0.806 nan 8.360 nan 0.000 0.428 285 A N 1.054 123.984 122.820 0.183 0.000 2.567 285 A HA 0.420 4.744 4.320 0.008 0.000 0.291 285 A C -1.516 176.074 177.584 0.010 0.000 1.048 285 A CA -0.797 51.294 52.037 0.090 0.000 0.661 285 A CB 0.582 19.526 19.000 -0.094 0.000 1.288 285 A HN 0.528 nan 8.150 nan 0.000 0.424 286 I N 1.500 121.956 120.570 -0.189 0.000 2.416 286 I HA 0.294 4.469 4.170 0.008 0.000 0.288 286 I C -0.641 175.492 176.117 0.027 0.000 1.051 286 I CA 0.035 61.171 61.300 -0.273 0.000 1.375 286 I CB 0.702 38.467 38.000 -0.391 0.000 1.407 286 I HN 0.548 nan 8.210 nan 0.000 0.516 287 F N 7.926 127.843 119.950 -0.055 0.000 2.388 287 F HA 0.464 4.996 4.527 0.007 0.000 0.358 287 F C -0.584 175.288 175.800 0.119 0.000 1.122 287 F CA -1.422 56.625 58.000 0.078 0.000 1.056 287 F CB 0.452 39.539 39.000 0.145 0.000 1.155 287 F HN 0.535 nan 8.300 nan 0.000 0.461 288 D N 3.141 123.451 120.400 -0.150 0.000 2.661 288 D HA 0.817 5.461 4.640 0.008 0.000 0.228 288 D C -0.546 175.203 176.300 -0.917 0.000 1.183 288 D CA -0.582 53.033 54.000 -0.642 0.000 0.844 288 D CB 1.854 42.453 40.800 -0.335 0.000 1.555 288 D HN 0.847 nan 8.370 nan 0.000 0.453 289 G N -0.692 107.179 108.800 -1.550 0.000 2.342 289 G HA2 0.525 4.489 3.960 0.008 0.000 0.297 289 G HA3 0.525 4.489 3.960 0.008 0.000 0.297 289 G C -1.516 172.916 174.900 -0.780 0.000 1.313 289 G CA -0.810 43.717 45.100 -0.955 0.000 0.830 289 G HN 0.602 nan 8.290 nan 0.000 0.506 290 T N -0.148 114.208 114.554 -0.330 0.000 2.861 290 T HA 0.617 4.972 4.350 0.008 0.000 0.287 290 T C -0.788 173.824 174.700 -0.146 0.000 1.003 290 T CA -0.399 61.575 62.100 -0.210 0.000 0.977 290 T CB 1.908 70.686 68.868 -0.151 0.000 0.996 290 T HN 0.652 nan 8.240 nan 0.000 0.448 291 V N 3.312 123.056 119.914 -0.282 0.000 2.378 291 V HA 0.457 4.582 4.120 0.008 0.000 0.288 291 V C 0.109 176.047 176.094 -0.260 0.000 1.016 291 V CA -0.651 61.439 62.300 -0.350 0.000 0.840 291 V CB 1.610 32.956 31.823 -0.796 0.000 0.994 291 V HN 0.986 nan 8.190 nan 0.000 0.431 292 T N 4.420 118.902 114.554 -0.119 0.000 2.795 292 T HA 0.441 4.796 4.350 0.008 0.000 0.282 292 T C -0.380 174.295 174.700 -0.042 0.000 0.980 292 T CA -0.322 61.736 62.100 -0.069 0.000 1.012 292 T CB 1.470 70.305 68.868 -0.054 0.000 0.936 292 T HN 0.650 nan 8.240 nan 0.000 0.457 293 Q N 4.100 123.865 119.800 -0.058 0.000 2.456 293 Q HA 0.381 4.726 4.340 0.008 0.000 0.252 293 Q C -2.768 173.172 176.000 -0.100 0.000 1.042 293 Q CA -2.265 53.504 55.803 -0.057 0.000 0.766 293 Q CB 0.967 29.664 28.738 -0.068 0.000 1.196 293 Q HN 0.226 nan 8.270 nan 0.000 0.504 294 P HA 0.146 nan 4.420 nan 0.000 0.268 294 P C -0.766 176.511 177.300 -0.037 0.000 1.205 294 P CA 0.240 63.311 63.100 -0.048 0.000 0.771 294 P CB 0.677 32.371 31.700 -0.011 0.000 0.858 295 I N 2.813 123.358 120.570 -0.042 0.000 2.418 295 I HA 0.321 4.496 4.170 0.008 0.000 0.287 295 I C 0.608 176.829 176.117 0.173 0.000 1.008 295 I CA -0.873 60.437 61.300 0.018 0.000 1.104 295 I CB 1.521 39.466 38.000 -0.091 0.000 1.264 295 I HN 0.251 nan 8.210 nan 0.000 0.438 296 K N 5.604 126.126 120.400 0.203 0.000 2.123 296 K HA 0.454 4.779 4.320 0.008 0.000 0.259 296 K C -0.365 176.378 176.600 0.238 0.000 0.960 296 K CA -0.762 55.645 56.287 0.201 0.000 0.872 296 K CB 1.374 33.932 32.500 0.097 0.000 1.079 296 K HN 0.420 nan 8.250 nan 0.000 0.440 297 N N 0.000 118.728 118.700 0.046 0.000 1.763 297 N HA 0.000 4.745 4.740 0.008 0.000 0.220 297 N CA 0.000 52.967 53.050 -0.138 0.000 0.885 297 N CB 0.000 38.293 38.487 -0.323 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667