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 3d01_1_C DATA FIRST_RESID 3 DATA SEQUENCE ENLYFQGXSD VIEGRLKELG FTLPVXXXXX ANYVPFTISG NLLYVSGQLP DATA SEQUENCE XESGKIAVTG LVGRDVDVAS AQRAAELCAV NILAQVKAAL NGDLSKIRRV DATA SEQUENCE IKLNGFVASV PEFVEQHLVI NGASNLIATV LGEPGRHARA AVGXASLPFN DATA SEQUENCE ASVEIDAIVE ID 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.734 176.600 0.223 0.000 1.382 3 E CA 0.000 56.459 56.400 0.098 0.000 0.976 3 E CB 0.000 29.753 29.700 0.089 0.000 0.812 4 N N 0.888 119.712 118.700 0.207 0.000 2.244 4 N HA -0.059 4.681 4.740 0.000 0.000 0.183 4 N C 1.680 177.311 175.510 0.201 0.000 1.016 4 N CA 0.721 53.919 53.050 0.246 0.000 0.866 4 N CB 0.161 38.734 38.487 0.142 0.000 0.980 4 N HN 0.047 nan 8.380 nan 0.000 0.430 5 L N -0.310 120.989 121.223 0.127 0.000 2.093 5 L HA -0.067 4.273 4.340 0.000 0.000 0.208 5 L C 1.775 178.672 176.870 0.044 0.000 1.085 5 L CA 1.455 56.340 54.840 0.075 0.000 0.755 5 L CB -1.013 41.078 42.059 0.054 0.000 0.904 5 L HN 0.267 nan 8.230 nan 0.000 0.435 6 Y N -0.728 119.519 120.300 -0.089 0.000 2.128 6 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 6 Y C 2.148 177.898 175.900 -0.251 0.000 1.154 6 Y CA 2.165 60.130 58.100 -0.225 0.000 1.149 6 Y CB -0.459 37.768 38.460 -0.388 0.000 0.976 6 Y HN 0.204 nan 8.280 nan 0.000 0.505 7 F N 0.322 120.322 119.950 0.082 0.000 2.186 7 F HA -0.179 4.348 4.527 0.000 0.000 0.299 7 F C 2.736 178.501 175.800 -0.060 0.000 1.090 7 F CA 1.772 59.773 58.000 0.002 0.000 1.307 7 F CB -1.056 37.987 39.000 0.072 0.000 1.019 7 F HN 0.124 nan 8.300 nan 0.000 0.489 8 Q N 0.743 120.621 119.800 0.129 0.000 2.096 8 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 8 Q C 1.595 177.580 176.000 -0.026 0.000 0.982 8 Q CA 1.141 56.973 55.803 0.048 0.000 0.850 8 Q CB -0.625 28.139 28.738 0.043 0.000 0.901 8 Q HN 0.394 nan 8.270 nan 0.000 0.422 12 D N 2.349 122.732 120.400 -0.029 0.000 2.133 12 D HA -0.070 4.570 4.640 0.000 0.000 0.195 12 D C 1.899 178.182 176.300 -0.027 0.000 0.997 12 D CA 1.417 55.402 54.000 -0.026 0.000 0.840 12 D CB -0.338 40.443 40.800 -0.033 0.000 0.947 12 D HN 0.283 nan 8.370 nan 0.000 0.452 13 V N 0.806 120.695 119.914 -0.043 0.000 2.358 13 V HA -0.200 3.920 4.120 0.000 0.000 0.246 13 V C 2.479 178.561 176.094 -0.020 0.000 1.047 13 V CA 1.055 63.333 62.300 -0.037 0.000 1.035 13 V CB -0.327 31.462 31.823 -0.057 0.000 0.658 13 V HN 0.191 nan 8.190 nan 0.000 0.452 14 I N -0.210 120.349 120.570 -0.019 0.000 2.142 14 I HA -0.276 3.895 4.170 0.000 0.000 0.240 14 I C 2.584 178.701 176.117 0.000 0.000 1.078 14 I CA 1.903 63.199 61.300 -0.008 0.000 1.343 14 I CB -0.345 37.650 38.000 -0.007 0.000 1.046 14 I HN 0.340 nan 8.210 nan 0.000 0.405 15 E N 0.514 120.714 120.200 -0.000 0.000 2.150 15 E HA -0.151 4.199 4.350 0.000 0.000 0.193 15 E C 2.233 178.842 176.600 0.016 0.000 0.985 15 E CA 0.966 57.372 56.400 0.009 0.000 0.814 15 E CB -0.132 29.572 29.700 0.006 0.000 0.752 15 E HN 0.564 nan 8.360 nan 0.000 0.466 16 G N 0.602 109.407 108.800 0.007 0.000 2.402 16 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 16 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 16 G C 1.506 176.417 174.900 0.017 0.000 1.162 16 G CA 0.329 45.434 45.100 0.009 0.000 0.777 16 G HN 0.128 nan 8.290 nan 0.000 0.539 17 R N -0.663 119.847 120.500 0.016 0.000 2.096 17 R HA -0.003 4.337 4.340 0.000 0.000 0.235 17 R C 2.414 178.743 176.300 0.048 0.000 1.127 17 R CA 0.999 57.114 56.100 0.025 0.000 0.968 17 R CB -0.444 29.866 30.300 0.018 0.000 0.861 17 R HN 0.348 nan 8.270 nan 0.000 0.440 18 L N 1.553 122.809 121.223 0.055 0.000 2.056 18 L HA -0.145 4.195 4.340 0.000 0.000 0.207 18 L C 1.680 178.632 176.870 0.137 0.000 1.078 18 L CA 1.816 56.716 54.840 0.101 0.000 0.749 18 L CB -0.197 41.907 42.059 0.076 0.000 0.901 18 L HN -0.027 nan 8.230 nan 0.000 0.433 19 K N -0.450 119.998 120.400 0.080 0.000 2.097 19 K HA -0.197 4.123 4.320 0.000 0.000 0.206 19 K C 1.922 178.540 176.600 0.030 0.000 1.049 19 K CA 1.784 58.102 56.287 0.052 0.000 0.933 19 K CB -0.190 32.327 32.500 0.027 0.000 0.717 19 K HN 0.464 nan 8.250 nan 0.000 0.442 20 E N 0.725 120.945 120.200 0.034 0.000 2.204 20 E HA -0.145 4.205 4.350 0.000 0.000 0.195 20 E C 1.737 178.355 176.600 0.030 0.000 0.990 20 E CA 0.763 57.176 56.400 0.022 0.000 0.821 20 E CB -0.016 29.697 29.700 0.022 0.000 0.750 20 E HN 0.269 nan 8.360 nan 0.000 0.477 21 L N -0.889 120.382 121.223 0.079 0.000 2.492 21 L HA 0.089 4.429 4.340 0.000 0.000 0.223 21 L C 1.416 178.284 176.870 -0.004 0.000 1.132 21 L CA 0.550 55.463 54.840 0.122 0.000 0.850 21 L CB 0.163 42.380 42.059 0.263 0.000 0.966 21 L HN 0.327 nan 8.230 nan 0.000 0.454 22 G N -0.696 108.051 108.800 -0.089 0.000 2.154 22 G HA2 -0.223 3.737 3.960 0.000 0.000 0.186 22 G HA3 -0.223 3.737 3.960 0.000 0.000 0.186 22 G C -0.139 174.455 174.900 -0.510 0.000 1.000 22 G CA -0.686 44.216 45.100 -0.329 0.000 0.664 22 G HN 0.133 nan 8.290 nan 0.000 0.513 23 F N 1.577 121.524 119.950 -0.004 0.000 2.495 23 F HA 0.686 5.213 4.527 0.000 0.000 0.327 23 F C 0.769 176.566 175.800 -0.005 0.000 1.103 23 F CA -0.189 57.808 58.000 -0.005 0.000 0.949 23 F CB 2.159 41.156 39.000 -0.004 0.000 1.142 23 F HN 0.160 nan 8.300 nan 0.000 0.457 24 T N 0.684 115.336 114.554 0.164 0.000 2.902 24 T HA 0.669 5.019 4.350 0.000 0.000 0.283 24 T C -0.420 174.339 174.700 0.099 0.000 1.009 24 T CA -0.910 61.250 62.100 0.099 0.000 1.051 24 T CB 1.105 70.004 68.868 0.052 0.000 0.999 24 T HN 0.473 nan 8.240 nan 0.000 0.474 25 L N 3.822 125.081 121.223 0.060 0.000 2.410 25 L HA 0.330 4.670 4.340 0.000 0.000 0.273 25 L C -1.355 175.535 176.870 0.034 0.000 1.152 25 L CA -1.683 53.180 54.840 0.039 0.000 0.855 25 L CB 0.158 42.229 42.059 0.020 0.000 1.129 25 L HN 0.610 nan 8.230 nan 0.000 0.463 26 P HA 0.190 nan 4.420 nan 0.000 0.274 26 P C -0.211 177.100 177.300 0.018 0.000 1.246 26 P CA -0.460 62.654 63.100 0.023 0.000 0.795 26 P CB 1.095 32.807 31.700 0.020 0.000 1.006 34 N N -0.459 118.218 118.700 -0.039 0.000 2.515 34 N HA 0.089 4.829 4.740 0.000 0.000 0.185 34 N C -0.056 175.525 175.510 0.117 0.000 1.109 34 N CA 1.447 54.523 53.050 0.042 0.000 0.903 34 N CB -0.331 38.205 38.487 0.083 0.000 0.969 34 N HN 0.644 nan 8.380 nan 0.000 0.450 35 Y N -1.293 118.991 120.300 -0.027 0.000 2.509 35 Y HA 0.669 5.219 4.550 0.000 0.000 0.341 35 Y C 0.014 175.884 175.900 -0.049 0.000 1.038 35 Y CA -1.600 56.481 58.100 -0.032 0.000 1.089 35 Y CB 0.953 39.404 38.460 -0.014 0.000 1.241 35 Y HN -0.225 nan 8.280 nan 0.000 0.468 36 V N -1.146 118.739 119.914 -0.049 0.000 2.960 36 V HA 0.561 4.681 4.120 0.000 0.000 0.315 36 V C -2.241 173.788 176.094 -0.108 0.000 1.087 36 V CA -2.447 59.742 62.300 -0.185 0.000 0.982 36 V CB 1.693 33.378 31.823 -0.230 0.000 1.039 36 V HN 0.732 nan 8.190 nan 0.000 0.437 37 P HA 0.091 nan 4.420 nan 0.000 0.223 37 P C -0.195 177.177 177.300 0.119 0.000 1.151 37 P CA 1.214 64.308 63.100 -0.011 0.000 0.787 37 P CB -0.202 31.510 31.700 0.021 0.000 0.788 38 F N -2.668 117.319 119.950 0.062 0.000 2.719 38 F HA 0.670 5.197 4.527 0.000 0.000 0.309 38 F C -1.071 174.774 175.800 0.075 0.000 1.138 38 F CA -1.256 56.792 58.000 0.081 0.000 0.943 38 F CB 0.582 39.619 39.000 0.062 0.000 1.304 38 F HN -0.267 nan 8.300 nan 0.000 0.445 39 T N -0.335 114.440 114.554 0.369 0.000 2.906 39 T HA 0.845 5.195 4.350 0.000 0.000 0.295 39 T C -1.131 173.766 174.700 0.328 0.000 1.075 39 T CA -0.751 61.510 62.100 0.268 0.000 1.005 39 T CB 2.124 71.057 68.868 0.109 0.000 1.136 39 T HN 0.797 nan 8.240 nan 0.000 0.498 40 I N 1.498 122.211 120.570 0.238 0.000 2.465 40 I HA 0.564 4.734 4.170 0.000 0.000 0.291 40 I C -0.292 175.908 176.117 0.138 0.000 1.014 40 I CA -0.768 60.646 61.300 0.190 0.000 1.093 40 I CB 2.181 40.266 38.000 0.141 0.000 1.267 40 I HN 0.721 nan 8.210 nan 0.000 0.431 41 S N 4.187 119.978 115.700 0.152 0.000 2.659 41 S HA 0.720 5.190 4.470 0.000 0.000 0.312 41 S C 0.311 174.969 174.600 0.095 0.000 1.114 41 S CA 0.348 58.610 58.200 0.104 0.000 1.063 41 S CB 0.978 64.231 63.200 0.089 0.000 0.996 41 S HN 1.107 nan 8.310 nan 0.000 0.478 42 G N 5.134 113.971 108.800 0.062 0.000 2.596 42 G HA2 -0.349 3.611 3.960 0.000 0.000 0.304 42 G HA3 -0.349 3.611 3.960 0.000 0.000 0.304 42 G C 0.335 175.260 174.900 0.041 0.000 1.189 42 G CA 0.619 45.747 45.100 0.047 0.000 0.986 42 G HN 1.227 nan 8.290 nan 0.000 0.548 43 N N 0.985 119.706 118.700 0.035 0.000 2.273 43 N HA 0.308 5.048 4.740 0.000 0.000 0.231 43 N C 0.226 175.748 175.510 0.020 0.000 1.134 43 N CA 0.053 53.114 53.050 0.019 0.000 0.856 43 N CB 0.063 38.554 38.487 0.007 0.000 1.068 43 N HN 0.604 nan 8.380 nan 0.000 0.510 44 L N 0.857 122.112 121.223 0.054 0.000 2.307 44 L HA 0.451 4.791 4.340 0.000 0.000 0.284 44 L C -0.843 176.085 176.870 0.095 0.000 1.023 44 L CA -1.198 53.670 54.840 0.046 0.000 0.810 44 L CB 1.844 43.957 42.059 0.089 0.000 1.231 44 L HN 0.038 nan 8.230 nan 0.000 0.423 45 L N 4.048 125.277 121.223 0.009 0.000 2.298 45 L HA 0.421 4.761 4.340 0.000 0.000 0.284 45 L C -1.262 175.615 176.870 0.011 0.000 1.013 45 L CA 0.008 54.882 54.840 0.055 0.000 0.824 45 L CB 0.883 42.915 42.059 -0.044 0.000 1.221 45 L HN 0.265 nan 8.230 nan 0.000 0.418 46 Y N 4.419 124.769 120.300 0.083 0.000 2.353 46 Y HA 0.543 5.093 4.550 0.000 0.000 0.340 46 Y C -0.058 175.926 175.900 0.139 0.000 0.972 46 Y CA -0.482 57.672 58.100 0.092 0.000 1.157 46 Y CB 1.632 40.146 38.460 0.090 0.000 1.157 46 Y HN 0.333 nan 8.280 nan 0.000 0.495 47 V N 3.580 123.614 119.914 0.201 0.000 2.435 47 V HA 0.274 4.394 4.120 0.000 0.000 0.290 47 V C 0.104 176.315 176.094 0.195 0.000 1.030 47 V CA -0.933 61.488 62.300 0.203 0.000 0.881 47 V CB 1.560 33.446 31.823 0.104 0.000 0.983 47 V HN 0.797 nan 8.190 nan 0.000 0.445 48 S N 2.834 118.658 115.700 0.207 0.000 2.566 48 S HA 0.235 4.705 4.470 0.000 0.000 0.280 48 S C 0.936 175.637 174.600 0.169 0.000 1.343 48 S CA 0.091 58.406 58.200 0.191 0.000 1.036 48 S CB 0.688 64.011 63.200 0.206 0.000 0.866 48 S HN 1.157 nan 8.310 nan 0.000 0.526 49 G N 2.339 111.245 108.800 0.178 0.000 2.150 49 G HA2 0.101 4.061 3.960 0.000 0.000 0.250 49 G HA3 0.101 4.061 3.960 0.000 0.000 0.250 49 G C -0.249 174.742 174.900 0.153 0.000 1.179 49 G CA -0.233 44.979 45.100 0.186 0.000 0.934 49 G HN 0.484 nan 8.290 nan 0.000 0.453 50 Q N 1.324 121.198 119.800 0.123 0.000 2.245 50 Q HA 0.469 4.809 4.340 0.000 0.000 0.256 50 Q C 0.379 176.430 176.000 0.086 0.000 0.942 50 Q CA -0.422 55.435 55.803 0.090 0.000 0.896 50 Q CB 2.249 31.018 28.738 0.052 0.000 1.272 50 Q HN 0.484 nan 8.270 nan 0.000 0.442 51 L N 2.797 124.063 121.223 0.072 0.000 2.365 51 L HA 0.583 4.923 4.340 0.000 0.000 0.267 51 L C -1.975 174.914 176.870 0.031 0.000 1.033 51 L CA -2.027 52.852 54.840 0.065 0.000 0.802 51 L CB 0.935 43.035 42.059 0.069 0.000 1.267 51 L HN 0.382 nan 8.230 nan 0.000 0.457 55 S N 2.460 118.168 115.700 0.013 0.000 3.682 55 S HA -0.216 4.254 4.470 0.000 0.000 0.354 55 S C 0.934 175.529 174.600 -0.009 0.000 1.034 55 S CA 1.447 59.649 58.200 0.003 0.000 1.084 55 S CB -1.629 61.572 63.200 0.003 0.000 0.903 55 S HN 1.478 nan 8.310 nan 0.000 0.470 56 G N -0.373 108.417 108.800 -0.016 0.000 2.168 56 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 56 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 56 G C -0.189 174.682 174.900 -0.049 0.000 0.997 56 G CA 1.042 46.121 45.100 -0.034 0.000 0.708 56 G HN 0.714 nan 8.290 nan 0.000 0.520 57 K N -0.627 119.749 120.400 -0.040 0.000 2.435 57 K HA 0.619 4.939 4.320 0.000 0.000 0.251 57 K C 0.203 176.778 176.600 -0.042 0.000 0.954 57 K CA -1.240 55.020 56.287 -0.045 0.000 0.820 57 K CB 1.538 34.025 32.500 -0.021 0.000 1.292 57 K HN -0.015 nan 8.250 nan 0.000 0.436 58 I N 2.878 123.419 120.570 -0.048 0.000 2.436 58 I HA 0.010 4.180 4.170 0.000 0.000 0.289 58 I C 1.139 177.260 176.117 0.006 0.000 1.083 58 I CA 0.501 61.789 61.300 -0.019 0.000 1.372 58 I CB 0.453 38.454 38.000 0.002 0.000 1.408 58 I HN 0.861 nan 8.210 nan 0.000 0.516 59 A N 6.967 129.796 122.820 0.014 0.000 2.021 59 A HA 0.170 4.490 4.320 0.000 0.000 0.216 59 A C 0.788 178.386 177.584 0.023 0.000 1.163 59 A CA 0.601 52.651 52.037 0.021 0.000 0.676 59 A CB 0.302 19.323 19.000 0.034 0.000 0.818 59 A HN 0.460 nan 8.150 nan 0.000 0.453 60 V N 1.059 120.988 119.914 0.025 0.000 2.524 60 V HA 0.494 4.614 4.120 0.000 0.000 0.297 60 V C -0.411 175.696 176.094 0.023 0.000 1.035 60 V CA -0.101 62.211 62.300 0.020 0.000 0.867 60 V CB 1.423 33.257 31.823 0.018 0.000 1.004 60 V HN 0.450 nan 8.190 nan 0.000 0.426 61 T N 0.680 115.245 114.554 0.018 0.000 2.907 61 T HA 0.958 5.308 4.350 0.000 0.000 0.292 61 T C 0.088 174.792 174.700 0.006 0.000 1.043 61 T CA -0.094 62.020 62.100 0.024 0.000 1.003 61 T CB 1.958 70.847 68.868 0.035 0.000 1.084 61 T HN 2.098 nan 8.240 nan 0.000 0.483 62 G N 0.658 109.462 108.800 0.007 0.000 2.655 62 G HA2 0.040 4.000 3.960 0.000 0.000 0.680 62 G HA3 0.040 4.000 3.960 0.000 0.000 0.680 62 G C -1.106 173.778 174.900 -0.027 0.000 1.302 62 G CA -0.747 44.348 45.100 -0.008 0.000 0.872 62 G HN 1.004 nan 8.290 nan 0.000 0.540 63 L N 0.168 121.369 121.223 -0.038 0.000 2.305 63 L HA 0.462 4.802 4.340 0.000 0.000 0.281 63 L C 1.041 177.832 176.870 -0.131 0.000 1.085 63 L CA -1.072 53.732 54.840 -0.060 0.000 0.813 63 L CB 1.332 43.371 42.059 -0.034 0.000 1.157 63 L HN 0.479 nan 8.230 nan 0.000 0.436 64 V N 2.890 122.667 119.914 -0.228 0.000 2.585 64 V HA 0.249 4.369 4.120 0.000 0.000 0.296 64 V C 1.200 176.974 176.094 -0.535 0.000 1.035 64 V CA 1.018 63.021 62.300 -0.495 0.000 1.084 64 V CB 0.488 31.829 31.823 -0.804 0.000 0.953 64 V HN 1.134 nan 8.190 nan 0.000 0.483 65 G N 3.949 112.506 108.800 -0.406 0.000 2.175 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 65 G C 0.853 175.727 174.900 -0.043 0.000 0.982 65 G CA 0.716 45.741 45.100 -0.125 0.000 0.641 65 G HN 0.733 nan 8.290 nan 0.000 0.527 66 R N -1.056 119.403 120.500 -0.069 0.000 3.275 66 R HA 0.178 4.518 4.340 0.000 0.000 0.154 66 R C 1.202 177.480 176.300 -0.036 0.000 0.843 66 R CA 0.648 56.729 56.100 -0.032 0.000 1.027 66 R CB -0.096 30.192 30.300 -0.020 0.000 1.423 66 R HN 0.141 nan 8.270 nan 0.000 0.530 67 D N 0.662 121.033 120.400 -0.049 0.000 2.324 67 D HA 0.063 4.703 4.640 0.000 0.000 0.212 67 D C 0.383 176.654 176.300 -0.049 0.000 0.984 67 D CA 0.905 54.882 54.000 -0.038 0.000 0.885 67 D CB 1.073 41.855 40.800 -0.031 0.000 0.996 67 D HN 0.149 nan 8.370 nan 0.000 0.505 68 V N -0.006 119.859 119.914 -0.082 0.000 2.925 68 V HA 0.509 4.629 4.120 0.000 0.000 0.311 68 V C -1.012 175.005 176.094 -0.129 0.000 1.104 68 V CA -1.117 61.131 62.300 -0.088 0.000 0.954 68 V CB 2.516 34.290 31.823 -0.082 0.000 1.022 68 V HN -0.122 nan 8.190 nan 0.000 0.427 69 D N 2.281 122.629 120.400 -0.087 0.000 2.432 69 D HA 0.404 5.044 4.640 0.000 0.000 0.258 69 D C 1.148 177.401 176.300 -0.079 0.000 1.146 69 D CA -0.383 53.572 54.000 -0.076 0.000 1.015 69 D CB 1.490 42.276 40.800 -0.023 0.000 1.107 69 D HN 0.256 nan 8.370 nan 0.000 0.529 70 V N 0.429 120.331 119.914 -0.020 0.000 2.332 70 V HA -0.235 3.885 4.120 0.000 0.000 0.248 70 V C 2.518 178.620 176.094 0.013 0.000 1.055 70 V CA 2.675 64.991 62.300 0.026 0.000 1.038 70 V CB -1.201 30.688 31.823 0.110 0.000 0.651 70 V HN 0.772 nan 8.190 nan 0.000 0.450 71 A N -0.387 122.440 122.820 0.013 0.000 1.877 71 A HA -0.221 4.099 4.320 0.000 0.000 0.216 71 A C 2.489 180.081 177.584 0.013 0.000 1.186 71 A CA 2.340 54.387 52.037 0.016 0.000 0.620 71 A CB -0.802 18.207 19.000 0.015 0.000 0.822 71 A HN 0.513 nan 8.150 nan 0.000 0.443 72 S N -0.130 115.570 115.700 -0.000 0.000 2.382 72 S HA -0.058 4.412 4.470 0.000 0.000 0.228 72 S C 2.243 176.841 174.600 -0.002 0.000 1.027 72 S CA 1.220 59.419 58.200 -0.000 0.000 0.991 72 S CB -0.443 62.749 63.200 -0.013 0.000 0.823 72 S HN 0.804 nan 8.310 nan 0.000 0.469 73 A N 1.120 123.927 122.820 -0.023 0.000 1.969 73 A HA -0.112 4.208 4.320 0.000 0.000 0.218 73 A C 2.077 179.665 177.584 0.007 0.000 1.169 73 A CA 1.121 53.144 52.037 -0.024 0.000 0.635 73 A CB -0.497 18.462 19.000 -0.068 0.000 0.810 73 A HN 0.520 nan 8.150 nan 0.000 0.445 74 Q N -1.045 118.765 119.800 0.017 0.000 2.084 74 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 74 Q C 2.325 178.347 176.000 0.037 0.000 0.978 74 Q CA 1.590 57.409 55.803 0.026 0.000 0.844 74 Q CB -0.159 28.597 28.738 0.030 0.000 0.898 74 Q HN 0.540 nan 8.270 nan 0.000 0.426 75 R N 1.054 121.586 120.500 0.053 0.000 2.096 75 R HA -0.100 4.240 4.340 0.000 0.000 0.235 75 R C 1.901 178.241 176.300 0.066 0.000 1.127 75 R CA 1.668 57.822 56.100 0.090 0.000 0.968 75 R CB -0.802 29.553 30.300 0.092 0.000 0.861 75 R HN 0.243 nan 8.270 nan 0.000 0.440 76 A N 0.389 123.232 122.820 0.038 0.000 1.883 76 A HA -0.092 4.228 4.320 0.000 0.000 0.217 76 A C 2.420 180.008 177.584 0.006 0.000 1.186 76 A CA 2.067 54.120 52.037 0.026 0.000 0.624 76 A CB -1.218 17.794 19.000 0.020 0.000 0.822 76 A HN 0.499 nan 8.150 nan 0.000 0.444 77 A N -0.334 122.486 122.820 0.000 0.000 1.877 77 A HA -0.200 4.120 4.320 0.000 0.000 0.216 77 A C 1.908 179.452 177.584 -0.068 0.000 1.186 77 A CA 1.763 53.787 52.037 -0.020 0.000 0.620 77 A CB -0.629 18.366 19.000 -0.008 0.000 0.822 77 A HN 0.649 nan 8.150 nan 0.000 0.443 78 E N -0.223 119.929 120.200 -0.081 0.000 2.070 78 E HA -0.200 4.150 4.350 0.000 0.000 0.197 78 E C 1.965 178.370 176.600 -0.325 0.000 1.004 78 E CA 1.385 57.650 56.400 -0.224 0.000 0.805 78 E CB -0.334 29.249 29.700 -0.194 0.000 0.744 78 E HN 0.638 nan 8.360 nan 0.000 0.451 79 L N 0.322 121.445 121.223 -0.168 0.000 2.046 79 L HA -0.226 4.114 4.340 0.000 0.000 0.208 79 L C 2.659 179.473 176.870 -0.093 0.000 1.077 79 L CA 0.766 55.538 54.840 -0.114 0.000 0.747 79 L CB -0.433 41.636 42.059 0.017 0.000 0.896 79 L HN 0.333 nan 8.230 nan 0.000 0.432 80 C N -0.142 119.120 119.300 -0.062 0.000 2.401 80 C HA -0.225 4.235 4.460 0.000 0.000 0.276 80 C C 3.141 178.086 174.990 -0.076 0.000 1.233 80 C CA 0.845 59.838 59.018 -0.042 0.000 1.753 80 C CB -1.187 26.542 27.740 -0.019 0.000 2.029 80 C HN 0.634 nan 8.230 nan 0.000 0.478 81 A N -0.021 122.724 122.820 -0.124 0.000 1.930 81 A HA -0.070 4.250 4.320 0.000 0.000 0.217 81 A C 2.278 179.770 177.584 -0.154 0.000 1.175 81 A CA 1.975 53.924 52.037 -0.147 0.000 0.627 81 A CB -0.625 18.271 19.000 -0.173 0.000 0.815 81 A HN 0.387 nan 8.150 nan 0.000 0.443 82 V N 0.969 120.762 119.914 -0.201 0.000 2.427 82 V HA -0.232 3.888 4.120 0.000 0.000 0.248 82 V C 2.241 178.286 176.094 -0.081 0.000 1.051 82 V CA 1.963 64.160 62.300 -0.170 0.000 1.048 82 V CB -0.842 30.843 31.823 -0.230 0.000 0.666 82 V HN 0.579 nan 8.190 nan 0.000 0.456 83 N N 0.092 118.756 118.700 -0.061 0.000 2.188 83 N HA -0.058 4.682 4.740 0.000 0.000 0.184 83 N C 1.867 177.370 175.510 -0.010 0.000 1.018 83 N CA 1.480 54.518 53.050 -0.020 0.000 0.858 83 N CB -0.095 38.389 38.487 -0.004 0.000 0.989 83 N HN 0.419 nan 8.380 nan 0.000 0.426 84 I N 1.565 122.118 120.570 -0.028 0.000 2.127 84 I HA -0.282 3.889 4.170 0.000 0.000 0.241 84 I C 2.231 178.325 176.117 -0.040 0.000 1.075 84 I CA 1.060 62.344 61.300 -0.027 0.000 1.334 84 I CB -0.311 37.654 38.000 -0.057 0.000 1.040 84 I HN 0.069 nan 8.210 nan 0.000 0.405 85 L N 0.453 121.641 121.223 -0.058 0.000 2.079 85 L HA -0.240 4.100 4.340 0.000 0.000 0.210 85 L C 2.836 179.681 176.870 -0.042 0.000 1.081 85 L CA 1.374 56.179 54.840 -0.057 0.000 0.752 85 L CB -0.764 41.258 42.059 -0.062 0.000 0.896 85 L HN 0.277 nan 8.230 nan 0.000 0.433 86 A N -0.708 122.098 122.820 -0.024 0.000 1.902 86 A HA -0.209 4.112 4.320 0.000 0.000 0.217 86 A C 2.275 179.861 177.584 0.005 0.000 1.181 86 A CA 1.295 53.329 52.037 -0.005 0.000 0.623 86 A CB -0.323 18.682 19.000 0.009 0.000 0.818 86 A HN 0.401 nan 8.150 nan 0.000 0.443 87 Q N -0.238 119.575 119.800 0.022 0.000 2.079 87 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 87 Q C 2.358 178.287 176.000 -0.117 0.000 0.974 87 Q CA 1.579 57.421 55.803 0.065 0.000 0.840 87 Q CB -0.935 27.900 28.738 0.162 0.000 0.898 87 Q HN 0.484 nan 8.270 nan 0.000 0.430 88 V N 1.810 121.644 119.914 -0.133 0.000 2.287 88 V HA -0.279 3.841 4.120 0.000 0.000 0.248 88 V C 2.508 178.485 176.094 -0.195 0.000 1.053 88 V CA 2.095 64.270 62.300 -0.207 0.000 1.027 88 V CB -0.629 31.115 31.823 -0.132 0.000 0.646 88 V HN 0.367 nan 8.190 nan 0.000 0.447 89 K N 0.389 120.720 120.400 -0.114 0.000 2.009 89 K HA -0.231 4.089 4.320 0.000 0.000 0.210 89 K C 2.226 178.771 176.600 -0.091 0.000 1.049 89 K CA 1.806 58.044 56.287 -0.082 0.000 0.929 89 K CB -0.433 32.042 32.500 -0.041 0.000 0.714 89 K HN 0.410 nan 8.250 nan 0.000 0.440 90 A N 1.050 123.827 122.820 -0.071 0.000 1.883 90 A HA -0.157 4.163 4.320 0.000 0.000 0.217 90 A C 2.370 179.888 177.584 -0.110 0.000 1.186 90 A CA 2.124 54.151 52.037 -0.018 0.000 0.624 90 A CB -1.015 18.053 19.000 0.113 0.000 0.822 90 A HN 0.536 nan 8.150 nan 0.000 0.444 91 A N -0.635 121.895 122.820 -0.484 0.000 1.978 91 A HA -0.008 4.312 4.320 0.000 0.000 0.220 91 A C 1.794 179.193 177.584 -0.308 0.000 1.170 91 A CA 1.491 53.056 52.037 -0.787 0.000 0.636 91 A CB -0.474 17.706 19.000 -1.368 0.000 0.810 91 A HN 0.488 nan 8.150 nan 0.000 0.448 92 L N -1.217 119.872 121.223 -0.222 0.000 2.741 92 L HA 0.159 4.499 4.340 0.000 0.000 0.237 92 L C -0.159 176.660 176.870 -0.086 0.000 1.178 92 L CA -0.086 54.671 54.840 -0.137 0.000 0.973 92 L CB -0.718 41.264 42.059 -0.129 0.000 1.255 92 L HN 0.490 nan 8.230 nan 0.000 0.498 93 N N 0.746 119.408 118.700 -0.064 0.000 2.721 93 N HA -0.242 4.498 4.740 0.000 0.000 0.249 93 N C 0.982 176.477 175.510 -0.024 0.000 1.072 93 N CA 0.484 53.517 53.050 -0.028 0.000 0.710 93 N CB -0.999 37.475 38.487 -0.022 0.000 0.993 93 N HN 0.634 nan 8.380 nan 0.000 0.547 94 G N -1.347 107.435 108.800 -0.030 0.000 2.195 94 G HA2 -0.236 3.724 3.960 0.000 0.000 0.224 94 G HA3 -0.236 3.724 3.960 0.000 0.000 0.224 94 G C -0.614 174.275 174.900 -0.018 0.000 0.990 94 G CA 0.109 45.198 45.100 -0.018 0.000 0.639 94 G HN 0.427 nan 8.290 nan 0.000 0.514 95 D N 0.821 121.202 120.400 -0.030 0.000 2.477 95 D HA 0.478 5.118 4.640 0.000 0.000 0.239 95 D C 1.790 178.074 176.300 -0.027 0.000 1.102 95 D CA -0.482 53.508 54.000 -0.017 0.000 0.901 95 D CB 0.799 41.588 40.800 -0.019 0.000 1.026 95 D HN 0.189 nan 8.370 nan 0.000 0.515 96 L N 0.788 122.001 121.223 -0.017 0.000 2.447 96 L HA -0.161 4.179 4.340 0.000 0.000 0.225 96 L C 1.971 178.846 176.870 0.009 0.000 1.148 96 L CA 0.749 55.578 54.840 -0.018 0.000 0.808 96 L CB -0.223 41.826 42.059 -0.017 0.000 0.928 96 L HN 0.165 nan 8.230 nan 0.000 0.448 97 S N -0.508 115.223 115.700 0.051 0.000 2.453 97 S HA -0.107 4.363 4.470 0.000 0.000 0.231 97 S C 1.674 176.345 174.600 0.118 0.000 1.005 97 S CA 0.805 59.089 58.200 0.139 0.000 0.949 97 S CB -0.099 63.294 63.200 0.323 0.000 0.774 97 S HN 0.445 nan 8.310 nan 0.000 0.510 98 K N 0.913 121.308 120.400 -0.008 0.000 2.525 98 K HA 0.183 4.503 4.320 0.000 0.000 0.192 98 K C -0.022 176.551 176.600 -0.045 0.000 1.029 98 K CA 0.159 56.395 56.287 -0.084 0.000 1.029 98 K CB -0.168 32.239 32.500 -0.155 0.000 0.814 98 K HN 0.404 nan 8.250 nan 0.000 0.503 99 I N 2.206 122.763 120.570 -0.021 0.000 2.581 99 I HA -0.079 4.091 4.170 0.000 0.000 0.285 99 I C 1.372 177.495 176.117 0.009 0.000 1.129 99 I CA 0.284 61.573 61.300 -0.018 0.000 1.397 99 I CB 0.519 38.508 38.000 -0.019 0.000 1.399 99 I HN 0.132 nan 8.210 nan 0.000 0.537 100 R N 4.830 125.331 120.500 0.002 0.000 2.075 100 R HA 0.214 4.554 4.340 0.000 0.000 0.220 100 R C 0.824 177.133 176.300 0.015 0.000 1.118 100 R CA 0.465 56.576 56.100 0.018 0.000 0.986 100 R CB 0.213 30.520 30.300 0.011 0.000 0.884 100 R HN 0.540 nan 8.270 nan 0.000 0.439 101 R N 0.516 121.016 120.500 0.001 0.000 2.561 101 R HA 0.202 4.542 4.340 0.000 0.000 0.266 101 R C -1.598 174.697 176.300 -0.009 0.000 1.091 101 R CA -0.414 55.689 56.100 0.005 0.000 0.927 101 R CB 2.105 32.409 30.300 0.007 0.000 1.240 101 R HN -0.109 nan 8.270 nan 0.000 0.449 102 V N 6.532 126.448 119.914 0.004 0.000 2.415 102 V HA 0.059 4.179 4.120 0.000 0.000 0.267 102 V C 1.475 177.582 176.094 0.021 0.000 1.042 102 V CA -0.057 62.236 62.300 -0.011 0.000 1.000 102 V CB 0.817 32.628 31.823 -0.020 0.000 1.015 102 V HN 0.710 nan 8.190 nan 0.000 0.478 103 I N 3.152 123.708 120.570 -0.024 0.000 2.400 103 I HA 0.123 4.293 4.170 0.000 0.000 0.248 103 I C 0.981 177.101 176.117 0.005 0.000 1.109 103 I CA 1.131 62.421 61.300 -0.016 0.000 1.425 103 I CB -0.210 37.755 38.000 -0.059 0.000 1.094 103 I HN 0.583 nan 8.210 nan 0.000 0.425 104 K N 0.458 120.839 120.400 -0.032 0.000 2.543 104 K HA 0.565 4.885 4.320 0.000 0.000 0.255 104 K C -1.752 174.801 176.600 -0.080 0.000 0.934 104 K CA -0.272 56.001 56.287 -0.023 0.000 0.810 104 K CB 1.551 34.026 32.500 -0.042 0.000 1.315 104 K HN -0.050 nan 8.250 nan 0.000 0.433 105 L N 3.345 124.523 121.223 -0.075 0.000 2.346 105 L HA 0.557 4.897 4.340 0.000 0.000 0.274 105 L C -0.687 176.099 176.870 -0.139 0.000 1.007 105 L CA -1.075 53.677 54.840 -0.147 0.000 0.818 105 L CB 2.163 44.077 42.059 -0.241 0.000 1.284 105 L HN 0.669 nan 8.230 nan 0.000 0.424 106 N N 1.191 119.758 118.700 -0.222 0.000 2.446 106 N HA 0.487 5.227 4.740 0.000 0.000 0.265 106 N C -0.253 174.811 175.510 -0.742 0.000 0.975 106 N CA -0.305 52.480 53.050 -0.442 0.000 0.928 106 N CB 1.827 40.059 38.487 -0.424 0.000 1.160 106 N HN 0.741 nan 8.380 nan 0.000 0.495 107 G N 1.719 110.160 108.800 -0.599 0.000 2.415 107 G HA2 0.485 4.445 3.960 0.000 0.000 0.317 107 G HA3 0.485 4.445 3.960 0.000 0.000 0.317 107 G C -1.029 173.616 174.900 -0.425 0.000 1.152 107 G CA -0.330 44.512 45.100 -0.430 0.000 0.956 107 G HN 0.365 nan 8.290 nan 0.000 0.458 108 F N 2.200 122.178 119.950 0.046 0.000 2.411 108 F HA 0.468 4.995 4.527 0.000 0.000 0.352 108 F C 0.109 175.942 175.800 0.054 0.000 1.123 108 F CA -1.125 56.904 58.000 0.050 0.000 1.044 108 F CB 2.216 41.240 39.000 0.040 0.000 1.135 108 F HN 0.141 nan 8.300 nan 0.000 0.461 109 V N 3.302 123.355 119.914 0.233 0.000 2.378 109 V HA 0.623 4.743 4.120 0.000 0.000 0.288 109 V C 0.130 176.309 176.094 0.141 0.000 1.016 109 V CA -1.270 61.128 62.300 0.163 0.000 0.840 109 V CB 1.307 33.240 31.823 0.184 0.000 0.994 109 V HN 0.902 nan 8.190 nan 0.000 0.431 110 A N 4.270 127.143 122.820 0.088 0.000 2.491 110 A HA 0.591 4.912 4.320 0.000 0.000 0.261 110 A C 0.436 178.039 177.584 0.031 0.000 1.101 110 A CA 0.265 52.335 52.037 0.056 0.000 0.772 110 A CB -0.042 18.977 19.000 0.030 0.000 1.043 110 A HN 0.792 nan 8.150 nan 0.000 0.501 111 S N 0.865 116.606 115.700 0.069 0.000 2.541 111 S HA 0.546 5.016 4.470 0.000 0.000 0.280 111 S C -0.027 174.631 174.600 0.097 0.000 1.112 111 S CA -0.466 57.799 58.200 0.108 0.000 0.925 111 S CB 1.634 64.999 63.200 0.275 0.000 1.067 111 S HN 1.387 nan 8.310 nan 0.000 0.479 112 V N 0.893 120.864 119.914 0.095 0.000 2.924 112 V HA 0.358 4.478 4.120 0.000 0.000 0.305 112 V C -2.182 173.993 176.094 0.134 0.000 1.073 112 V CA -1.303 61.054 62.300 0.095 0.000 1.098 112 V CB -0.016 31.851 31.823 0.073 0.000 1.000 112 V HN 0.637 nan 8.190 nan 0.000 0.484 113 P HA -0.002 nan 4.420 nan 0.000 0.225 113 P C 0.918 178.266 177.300 0.080 0.000 1.148 113 P CA 0.933 64.081 63.100 0.080 0.000 0.779 113 P CB 0.172 31.903 31.700 0.052 0.000 0.780 114 E N -1.760 118.497 120.200 0.096 0.000 2.435 114 E HA 0.031 4.381 4.350 0.000 0.000 0.195 114 E C 0.229 176.902 176.600 0.121 0.000 1.029 114 E CA 0.018 56.471 56.400 0.088 0.000 0.865 114 E CB -0.548 29.201 29.700 0.081 0.000 0.833 114 E HN 0.231 nan 8.360 nan 0.000 0.510 115 F N 1.076 121.043 119.950 0.028 0.000 2.445 115 F HA 0.203 4.730 4.527 0.000 0.000 0.359 115 F C 0.684 176.511 175.800 0.044 0.000 1.101 115 F CA -0.908 57.111 58.000 0.031 0.000 1.177 115 F CB 0.879 39.895 39.000 0.028 0.000 1.110 115 F HN -0.152 nan 8.300 nan 0.000 0.522 116 V N 1.906 121.351 119.914 -0.782 0.000 3.017 116 V HA 0.393 4.513 4.120 0.000 0.000 0.354 116 V C -0.129 175.668 176.094 -0.494 0.000 1.389 116 V CA -0.145 61.873 62.300 -0.469 0.000 1.163 116 V CB -0.141 31.570 31.823 -0.187 0.000 1.178 116 V HN 0.778 nan 8.190 nan 0.000 0.547 117 E N 0.343 119.878 120.200 -1.109 0.000 2.815 117 E HA 0.208 4.559 4.350 0.000 0.000 0.211 117 E C 0.795 177.198 176.600 -0.327 0.000 1.004 117 E CA -0.263 55.775 56.400 -0.602 0.000 1.173 117 E CB 0.909 30.334 29.700 -0.457 0.000 1.163 117 E HN 0.536 nan 8.360 nan 0.000 0.449 118 Q N 0.237 119.986 119.800 -0.086 0.000 2.181 118 Q HA -0.221 4.119 4.340 0.000 0.000 0.205 118 Q C 1.993 178.053 176.000 0.101 0.000 0.980 118 Q CA 1.536 57.440 55.803 0.168 0.000 0.862 118 Q CB -0.339 28.507 28.738 0.181 0.000 0.905 118 Q HN 0.554 nan 8.270 nan 0.000 0.429 119 H N -0.210 118.864 119.070 0.006 0.000 2.353 119 H HA -0.084 4.472 4.556 0.000 0.000 0.300 119 H C 1.800 177.145 175.328 0.029 0.000 1.090 119 H CA 1.269 57.322 56.048 0.008 0.000 1.327 119 H CB -0.719 29.033 29.762 -0.016 0.000 1.383 119 H HN 0.270 nan 8.280 nan 0.000 0.508 120 L N 0.633 121.522 121.223 -0.556 0.000 2.093 120 L HA -0.112 4.228 4.340 0.000 0.000 0.208 120 L C 2.959 179.787 176.870 -0.071 0.000 1.085 120 L CA 0.817 55.487 54.840 -0.284 0.000 0.755 120 L CB -0.354 41.513 42.059 -0.319 0.000 0.904 120 L HN 0.100 nan 8.230 nan 0.000 0.435 121 V N 0.108 120.021 119.914 -0.002 0.000 2.261 121 V HA -0.282 3.838 4.120 0.000 0.000 0.246 121 V C 2.384 178.497 176.094 0.032 0.000 1.047 121 V CA 1.494 63.827 62.300 0.055 0.000 1.015 121 V CB -0.353 31.544 31.823 0.123 0.000 0.642 121 V HN 0.292 nan 8.190 nan 0.000 0.446 122 I N 0.727 121.317 120.570 0.034 0.000 2.493 122 I HA -0.122 4.048 4.170 0.000 0.000 0.254 122 I C 2.188 178.324 176.117 0.032 0.000 1.160 122 I CA 1.033 62.348 61.300 0.025 0.000 1.445 122 I CB -1.680 36.334 38.000 0.023 0.000 1.086 122 I HN 0.373 nan 8.210 nan 0.000 0.433 123 N N 1.650 120.368 118.700 0.030 0.000 2.192 123 N HA -0.161 4.579 4.740 0.000 0.000 0.188 123 N C 2.041 177.567 175.510 0.028 0.000 1.013 123 N CA 1.461 54.532 53.050 0.033 0.000 0.863 123 N CB -0.688 37.810 38.487 0.018 0.000 0.990 123 N HN 0.440 nan 8.380 nan 0.000 0.430 124 G N 0.497 109.308 108.800 0.018 0.000 2.513 124 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 124 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 124 G C 1.643 176.536 174.900 -0.011 0.000 1.160 124 G CA 1.499 46.605 45.100 0.011 0.000 0.767 124 G HN 0.491 nan 8.290 nan 0.000 0.571 125 A N 0.368 123.175 122.820 -0.021 0.000 1.854 125 A HA 0.091 4.411 4.320 0.000 0.000 0.214 125 A C 2.726 180.303 177.584 -0.012 0.000 1.192 125 A CA 2.180 54.185 52.037 -0.054 0.000 0.611 125 A CB -0.676 18.280 19.000 -0.073 0.000 0.832 125 A HN 0.316 nan 8.150 nan 0.000 0.442 126 S N 0.770 116.512 115.700 0.071 0.000 2.368 126 S HA -0.160 4.310 4.470 0.000 0.000 0.225 126 S C 1.882 176.575 174.600 0.154 0.000 1.030 126 S CA 1.460 59.804 58.200 0.240 0.000 0.999 126 S CB -0.467 62.895 63.200 0.271 0.000 0.844 126 S HN 0.646 nan 8.310 nan 0.000 0.459 127 N N 1.558 120.300 118.700 0.070 0.000 2.188 127 N HA -0.001 4.739 4.740 0.000 0.000 0.184 127 N C 1.695 177.225 175.510 0.035 0.000 1.018 127 N CA 0.630 53.707 53.050 0.045 0.000 0.858 127 N CB -0.574 37.933 38.487 0.034 0.000 0.989 127 N HN 0.359 nan 8.380 nan 0.000 0.426 128 L N 0.600 121.830 121.223 0.011 0.000 2.027 128 L HA -0.018 4.322 4.340 0.000 0.000 0.206 128 L C 1.948 178.809 176.870 -0.015 0.000 1.074 128 L CA 1.062 55.891 54.840 -0.018 0.000 0.745 128 L CB -0.181 41.818 42.059 -0.100 0.000 0.898 128 L HN 0.028 nan 8.230 nan 0.000 0.433 129 I N 0.061 120.624 120.570 -0.012 0.000 2.226 129 I HA -0.273 3.897 4.170 0.000 0.000 0.245 129 I C 2.710 178.851 176.117 0.040 0.000 1.100 129 I CA 1.185 62.480 61.300 -0.009 0.000 1.374 129 I CB -0.510 37.454 38.000 -0.059 0.000 1.057 129 I HN 0.355 nan 8.210 nan 0.000 0.413 130 A N -0.010 122.858 122.820 0.080 0.000 1.969 130 A HA -0.160 4.160 4.320 0.000 0.000 0.218 130 A C 2.354 179.958 177.584 0.033 0.000 1.169 130 A CA 2.146 54.220 52.037 0.062 0.000 0.635 130 A CB -0.900 18.130 19.000 0.050 0.000 0.810 130 A HN 0.368 nan 8.150 nan 0.000 0.445 131 T N -0.238 114.334 114.554 0.029 0.000 2.777 131 T HA -0.097 4.253 4.350 0.000 0.000 0.266 131 T C 1.970 176.682 174.700 0.020 0.000 1.040 131 T CA 1.932 64.046 62.100 0.024 0.000 1.141 131 T CB -0.485 68.400 68.868 0.030 0.000 0.868 131 T HN 0.614 nan 8.240 nan 0.000 0.444 132 V N -0.699 119.224 119.914 0.015 0.000 2.951 132 V HA 0.252 4.372 4.120 0.000 0.000 0.255 132 V C 1.845 177.943 176.094 0.007 0.000 1.088 132 V CA 1.142 63.448 62.300 0.010 0.000 1.109 132 V CB -0.707 31.119 31.823 0.005 0.000 0.724 132 V HN 0.411 nan 8.190 nan 0.000 0.471 133 L N 0.582 121.811 121.223 0.010 0.000 2.638 133 L HA 0.593 4.933 4.340 0.000 0.000 0.232 133 L C 1.608 178.488 176.870 0.018 0.000 1.099 133 L CA 0.512 55.359 54.840 0.012 0.000 0.883 133 L CB -0.294 41.773 42.059 0.013 0.000 1.136 133 L HN 0.617 nan 8.230 nan 0.000 0.492 134 G N 1.412 110.223 108.800 0.018 0.000 2.569 134 G HA2 -0.441 3.519 3.960 0.000 0.000 0.259 134 G HA3 -0.441 3.519 3.960 0.000 0.000 0.259 134 G C 0.648 175.560 174.900 0.020 0.000 1.263 134 G CA 0.639 45.750 45.100 0.017 0.000 0.928 134 G HN 0.304 nan 8.290 nan 0.000 0.572 135 E N 1.332 121.542 120.200 0.016 0.000 2.114 135 E HA -0.079 4.271 4.350 0.000 0.000 0.199 135 E C 0.466 177.077 176.600 0.019 0.000 1.008 135 E CA 2.640 59.048 56.400 0.013 0.000 0.810 135 E CB -1.161 28.545 29.700 0.011 0.000 0.739 135 E HN 0.368 nan 8.360 nan 0.000 0.456 136 P HA -0.041 nan 4.420 nan 0.000 0.223 136 P C 1.087 178.410 177.300 0.038 0.000 1.144 136 P CA 1.704 64.822 63.100 0.029 0.000 0.783 136 P CB -0.231 31.487 31.700 0.031 0.000 0.771 137 G N -0.870 107.959 108.800 0.048 0.000 2.650 137 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 137 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 137 G C 0.666 175.678 174.900 0.187 0.000 1.136 137 G CA -0.155 44.998 45.100 0.089 0.000 0.789 137 G HN 0.252 nan 8.290 nan 0.000 0.536 138 R N 1.433 121.981 120.500 0.079 0.000 2.347 138 R HA 0.340 4.680 4.340 0.000 0.000 0.304 138 R C -0.184 176.107 176.300 -0.015 0.000 1.072 138 R CA -0.100 55.981 56.100 -0.032 0.000 0.980 138 R CB 0.340 30.599 30.300 -0.068 0.000 0.986 138 R HN 0.537 nan 8.270 nan 0.000 0.448 139 H N 0.001 119.056 119.070 -0.025 0.000 2.928 139 H HA 0.536 5.092 4.556 0.000 0.000 0.371 139 H C -0.891 174.419 175.328 -0.030 0.000 1.186 139 H CA -1.185 54.844 56.048 -0.032 0.000 1.134 139 H CB 1.187 30.924 29.762 -0.041 0.000 1.824 139 H HN 0.623 nan 8.280 nan 0.000 0.554 140 A N 1.596 124.457 122.820 0.067 0.000 2.386 140 A HA 0.519 4.839 4.320 0.000 0.000 0.246 140 A C 0.270 177.915 177.584 0.101 0.000 1.089 140 A CA -0.249 51.810 52.037 0.036 0.000 0.790 140 A CB 0.290 19.302 19.000 0.020 0.000 1.042 140 A HN 0.799 nan 8.150 nan 0.000 0.497 141 R N -0.927 119.605 120.500 0.053 0.000 2.629 141 R HA 0.561 4.901 4.340 0.000 0.000 0.266 141 R C -1.398 174.907 176.300 0.008 0.000 1.051 141 R CA -0.139 55.996 56.100 0.058 0.000 0.895 141 R CB 1.917 32.275 30.300 0.097 0.000 1.246 141 R HN 1.141 nan 8.270 nan 0.000 0.459 142 A N 1.505 124.309 122.820 -0.028 0.000 2.374 142 A HA 0.894 5.214 4.320 0.000 0.000 0.317 142 A C -1.421 176.125 177.584 -0.064 0.000 1.094 142 A CA -0.426 51.591 52.037 -0.034 0.000 0.765 142 A CB 1.925 20.908 19.000 -0.029 0.000 1.268 142 A HN 0.713 nan 8.150 nan 0.000 0.438 143 A N 1.213 124.023 122.820 -0.016 0.000 2.385 143 A HA 0.697 5.017 4.320 0.000 0.000 0.290 143 A C -0.555 177.060 177.584 0.051 0.000 1.094 143 A CA -0.094 51.946 52.037 0.006 0.000 0.729 143 A CB 0.828 19.863 19.000 0.057 0.000 1.194 143 A HN 2.251 nan 8.150 nan 0.000 0.442 144 V N 0.039 120.002 119.914 0.081 0.000 3.007 144 V HA 1.018 5.138 4.120 0.000 0.000 0.311 144 V C 0.283 176.484 176.094 0.178 0.000 1.120 144 V CA -0.074 62.307 62.300 0.134 0.000 0.980 144 V CB 1.350 33.274 31.823 0.169 0.000 1.033 144 V HN 1.361 nan 8.190 nan 0.000 0.429 148 S N -1.389 114.312 115.700 0.002 0.000 2.656 148 S HA 0.732 5.202 4.470 0.000 0.000 0.265 148 S C -1.467 173.125 174.600 -0.012 0.000 1.110 148 S CA -0.574 57.625 58.200 -0.003 0.000 0.821 148 S CB 0.796 63.987 63.200 -0.015 0.000 1.099 148 S HN 0.861 nan 8.310 nan 0.000 0.471 149 L N 0.145 121.365 121.223 -0.005 0.000 2.415 149 L HA 0.648 4.988 4.340 0.000 0.000 0.256 149 L C -2.805 174.062 176.870 -0.006 0.000 1.010 149 L CA -2.528 52.311 54.840 -0.002 0.000 0.826 149 L CB 2.295 44.381 42.059 0.046 0.000 1.405 149 L HN 0.451 nan 8.230 nan 0.000 0.410 150 P HA 0.063 nan 4.420 nan 0.000 0.263 150 P C -0.445 176.912 177.300 0.096 0.000 1.175 150 P CA 0.383 63.440 63.100 -0.072 0.000 0.761 150 P CB 0.007 31.728 31.700 0.035 0.000 0.794 151 F N 0.454 120.407 119.950 0.006 0.000 3.006 151 F HA -0.283 4.244 4.527 0.000 0.000 0.289 151 F C 1.136 176.941 175.800 0.008 0.000 0.772 151 F CA 0.937 58.943 58.000 0.010 0.000 1.162 151 F CB -2.600 36.410 39.000 0.017 0.000 1.382 151 F HN 0.401 nan 8.300 nan 0.000 0.406 152 N N -0.949 117.808 118.700 0.096 0.000 2.741 152 N HA -0.183 4.557 4.740 0.000 0.000 0.251 152 N C 0.316 175.874 175.510 0.081 0.000 1.112 152 N CA 0.813 53.903 53.050 0.066 0.000 0.750 152 N CB -0.971 37.548 38.487 0.052 0.000 1.119 152 N HN 0.877 nan 8.380 nan 0.000 0.561 153 A N -0.511 122.378 122.820 0.114 0.000 2.531 153 A HA 0.325 4.645 4.320 0.000 0.000 0.236 153 A C 1.468 179.090 177.584 0.063 0.000 1.062 153 A CA 0.795 52.889 52.037 0.096 0.000 0.760 153 A CB 0.193 19.266 19.000 0.122 0.000 0.995 153 A HN 0.377 nan 8.150 nan 0.000 0.501 154 S N -0.006 115.721 115.700 0.044 0.000 2.436 154 S HA 0.143 4.613 4.470 0.000 0.000 0.228 154 S C 0.418 175.045 174.600 0.044 0.000 1.014 154 S CA 0.937 59.151 58.200 0.023 0.000 0.950 154 S CB -0.093 63.103 63.200 -0.007 0.000 0.784 154 S HN 0.599 nan 8.310 nan 0.000 0.504 155 V N 0.930 120.883 119.914 0.064 0.000 2.888 155 V HA 0.501 4.621 4.120 0.000 0.000 0.309 155 V C -0.769 175.394 176.094 0.115 0.000 1.114 155 V CA -0.918 61.434 62.300 0.088 0.000 0.940 155 V CB 2.319 34.175 31.823 0.054 0.000 1.021 155 V HN 0.169 nan 8.190 nan 0.000 0.426 156 E N 3.389 123.698 120.200 0.181 0.000 2.272 156 E HA 0.740 5.090 4.350 0.000 0.000 0.269 156 E C -1.911 174.835 176.600 0.242 0.000 0.877 156 E CA -0.635 55.899 56.400 0.224 0.000 0.755 156 E CB 2.214 32.079 29.700 0.275 0.000 1.192 156 E HN 0.692 nan 8.360 nan 0.000 0.422 157 I N 3.749 124.402 120.570 0.138 0.000 2.534 157 I HA 0.275 4.445 4.170 0.000 0.000 0.288 157 I C -0.802 175.345 176.117 0.051 0.000 1.077 157 I CA -0.992 60.314 61.300 0.011 0.000 1.051 157 I CB 1.734 39.697 38.000 -0.061 0.000 1.234 157 I HN 0.552 nan 8.210 nan 0.000 0.425 158 D N 5.501 125.925 120.400 0.040 0.000 2.442 158 D HA 0.858 5.498 4.640 0.000 0.000 0.254 158 D C -0.752 175.537 176.300 -0.019 0.000 1.069 158 D CA -0.727 53.317 54.000 0.073 0.000 1.017 158 D CB 2.057 42.965 40.800 0.180 0.000 1.172 158 D HN 0.651 nan 8.370 nan 0.000 0.561 159 A N -0.379 122.435 122.820 -0.010 0.000 2.594 159 A HA 0.640 4.960 4.320 0.000 0.000 0.295 159 A C -1.287 176.221 177.584 -0.127 0.000 1.071 159 A CA -0.891 51.097 52.037 -0.082 0.000 0.685 159 A CB 1.129 20.067 19.000 -0.103 0.000 1.285 159 A HN 0.535 nan 8.150 nan 0.000 0.405 160 I N 1.359 121.808 120.570 -0.201 0.000 2.436 160 I HA 0.554 4.724 4.170 0.000 0.000 0.289 160 I C -1.020 174.970 176.117 -0.212 0.000 1.010 160 I CA -0.981 60.113 61.300 -0.344 0.000 1.098 160 I CB 1.954 39.673 38.000 -0.467 0.000 1.266 160 I HN 0.317 nan 8.210 nan 0.000 0.434 161 V N 5.070 124.872 119.914 -0.187 0.000 2.577 161 V HA 0.300 4.420 4.120 0.000 0.000 0.303 161 V C -0.157 175.881 176.094 -0.093 0.000 1.042 161 V CA -0.734 61.496 62.300 -0.116 0.000 0.872 161 V CB 2.024 33.786 31.823 -0.102 0.000 0.998 161 V HN 0.742 nan 8.190 nan 0.000 0.423 162 E N 4.871 125.032 120.200 -0.064 0.000 2.259 162 E HA 0.577 4.927 4.350 0.000 0.000 0.281 162 E C -0.830 175.748 176.600 -0.036 0.000 1.027 162 E CA -0.377 55.999 56.400 -0.041 0.000 0.838 162 E CB 1.090 30.775 29.700 -0.025 0.000 1.066 162 E HN 0.737 nan 8.360 nan 0.000 0.401 163 I N 0.445 120.994 120.570 -0.035 0.000 2.957 163 I HA 0.531 4.701 4.170 0.000 0.000 0.310 163 I C -0.177 175.916 176.117 -0.040 0.000 1.063 163 I CA -1.195 60.078 61.300 -0.045 0.000 1.033 163 I CB 1.767 39.729 38.000 -0.063 0.000 1.230 163 I HN 0.287 nan 8.210 nan 0.000 0.447 164 D N 0.000 120.365 120.400 -0.059 0.000 6.856 164 D HA 0.000 4.640 4.640 0.000 0.000 0.175 164 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 164 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683