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 1ngw_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGM DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSNTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE MDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KIVPKS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 2 V N 2.633 122.499 119.914 -0.080 0.000 2.458 2 V HA 0.063 4.182 4.120 -0.001 0.000 0.287 2 V C -0.113 175.922 176.094 -0.099 0.000 1.009 2 V CA 0.650 62.819 62.300 -0.218 0.000 1.091 2 V CB 0.214 31.491 31.823 -0.910 0.000 0.960 2 V HN 0.652 nan 8.190 nan 0.000 0.476 3 Q N 5.019 124.810 119.800 -0.016 0.000 2.359 3 Q HA 0.622 4.962 4.340 -0.001 0.000 0.274 3 Q C -1.189 174.835 176.000 0.039 0.000 1.074 3 Q CA -0.755 55.064 55.803 0.027 0.000 0.810 3 Q CB 2.972 31.726 28.738 0.027 0.000 1.342 3 Q HN 0.617 nan 8.270 nan 0.000 0.427 4 L N 3.440 124.692 121.223 0.048 0.000 2.457 4 L HA 0.315 4.655 4.340 -0.001 0.000 0.252 4 L C -0.980 175.908 176.870 0.030 0.000 1.132 4 L CA -0.563 54.296 54.840 0.032 0.000 0.938 4 L CB 0.895 42.973 42.059 0.032 0.000 1.246 4 L HN 0.376 nan 8.230 nan 0.000 0.476 5 L N 3.134 124.364 121.223 0.011 0.000 2.380 5 L HA 0.390 4.730 4.340 -0.001 0.000 0.273 5 L C 0.215 177.093 176.870 0.013 0.000 1.138 5 L CA 0.544 55.395 54.840 0.018 0.000 0.832 5 L CB 0.682 42.743 42.059 0.004 0.000 1.124 5 L HN 0.609 nan 8.230 nan 0.000 0.454 6 E N 2.192 122.417 120.200 0.042 0.000 2.423 6 E HA 0.540 4.890 4.350 -0.001 0.000 0.269 6 E C -0.797 175.843 176.600 0.067 0.000 0.948 6 E CA -1.064 55.372 56.400 0.061 0.000 0.802 6 E CB 0.887 30.648 29.700 0.101 0.000 1.339 6 E HN 0.542 nan 8.360 nan 0.000 0.445 7 S N -0.055 115.696 115.700 0.085 0.000 2.542 7 S HA 0.179 4.649 4.470 -0.001 0.000 0.287 7 S C 0.470 175.106 174.600 0.059 0.000 1.315 7 S CA 0.266 58.508 58.200 0.071 0.000 1.037 7 S CB 0.272 63.522 63.200 0.083 0.000 0.822 7 S HN 0.605 nan 8.310 nan 0.000 0.513 8 G N -0.060 108.764 108.800 0.039 0.000 2.477 8 G HA2 0.558 4.518 3.960 -0.001 0.000 0.304 8 G HA3 0.558 4.518 3.960 -0.001 0.000 0.304 8 G C -0.097 174.819 174.900 0.027 0.000 1.175 8 G CA -0.530 44.587 45.100 0.029 0.000 0.907 8 G HN 1.036 nan 8.290 nan 0.000 0.509 9 A N 0.563 123.397 122.820 0.023 0.000 2.580 9 A HA 0.340 4.660 4.320 -0.001 0.000 0.244 9 A C 0.390 177.980 177.584 0.010 0.000 1.045 9 A CA 0.647 52.698 52.037 0.022 0.000 0.761 9 A CB -0.094 18.919 19.000 0.021 0.000 0.962 9 A HN 0.635 nan 8.150 nan 0.000 0.512 10 E N 0.777 120.986 120.200 0.016 0.000 2.266 10 E HA 0.470 4.820 4.350 -0.001 0.000 0.268 10 E C -1.232 175.378 176.600 0.017 0.000 0.879 10 E CA -0.900 55.505 56.400 0.008 0.000 0.762 10 E CB 2.109 31.811 29.700 0.005 0.000 1.199 10 E HN 0.580 nan 8.360 nan 0.000 0.422 11 L N 3.102 124.338 121.223 0.022 0.000 2.307 11 L HA 0.580 4.920 4.340 -0.001 0.000 0.282 11 L C -1.263 175.638 176.870 0.051 0.000 1.051 11 L CA -0.527 54.342 54.840 0.048 0.000 0.804 11 L CB 1.594 43.700 42.059 0.079 0.000 1.197 11 L HN 0.364 nan 8.230 nan 0.000 0.431 12 V N 5.390 125.341 119.914 0.061 0.000 2.760 12 V HA 0.473 4.593 4.120 -0.001 0.000 0.309 12 V C -0.578 175.553 176.094 0.061 0.000 1.077 12 V CA -0.838 61.490 62.300 0.046 0.000 0.910 12 V CB 2.051 33.887 31.823 0.022 0.000 1.008 12 V HN 0.850 nan 8.190 nan 0.000 0.424 13 K N 6.456 126.886 120.400 0.050 0.000 2.350 13 K HA 0.314 4.633 4.320 -0.001 0.000 0.279 13 K C -2.513 174.112 176.600 0.042 0.000 1.027 13 K CA -1.358 54.959 56.287 0.051 0.000 0.969 13 K CB 0.550 33.072 32.500 0.038 0.000 0.954 13 K HN 0.470 nan 8.250 nan 0.000 0.474 14 P HA -0.163 nan 4.420 nan 0.000 0.259 14 P C 0.707 178.023 177.300 0.027 0.000 1.163 14 P CA 1.241 64.366 63.100 0.041 0.000 0.760 14 P CB 0.340 32.065 31.700 0.041 0.000 0.762 15 G N 1.865 110.678 108.800 0.023 0.000 2.284 15 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.230 15 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.230 15 G C 0.646 175.549 174.900 0.006 0.000 1.021 15 G CA 0.142 45.250 45.100 0.013 0.000 0.619 15 G HN 0.824 nan 8.290 nan 0.000 0.510 16 A N -0.176 122.648 122.820 0.007 0.000 2.267 16 A HA 0.792 5.112 4.320 -0.001 0.000 0.276 16 A C 0.735 178.313 177.584 -0.011 0.000 1.336 16 A CA 1.272 53.308 52.037 -0.002 0.000 0.815 16 A CB 0.295 19.296 19.000 0.001 0.000 1.256 16 A HN 1.355 nan 8.150 nan 0.000 0.512 17 S N -2.023 113.664 115.700 -0.022 0.000 2.536 17 S HA 0.564 5.033 4.470 -0.001 0.000 0.271 17 S C -0.775 173.793 174.600 -0.053 0.000 1.134 17 S CA -0.092 58.085 58.200 -0.040 0.000 0.897 17 S CB 1.623 64.797 63.200 -0.043 0.000 1.094 17 S HN 1.526 nan 8.310 nan 0.000 0.473 18 V N 0.088 119.955 119.914 -0.079 0.000 2.864 18 V HA 0.815 4.934 4.120 -0.001 0.000 0.314 18 V C -0.764 175.258 176.094 -0.119 0.000 1.073 18 V CA -0.935 61.311 62.300 -0.090 0.000 0.956 18 V CB 1.823 33.586 31.823 -0.100 0.000 1.023 18 V HN 0.871 nan 8.190 nan 0.000 0.435 19 K N 3.420 123.765 120.400 -0.092 0.000 2.535 19 K HA 0.638 4.957 4.320 -0.001 0.000 0.253 19 K C -1.480 175.111 176.600 -0.014 0.000 0.953 19 K CA -0.684 55.555 56.287 -0.079 0.000 0.863 19 K CB 1.511 33.963 32.500 -0.079 0.000 1.111 19 K HN 0.874 nan 8.250 nan 0.000 0.431 20 L N 2.506 123.689 121.223 -0.067 0.000 2.357 20 L HA 0.395 4.734 4.340 -0.001 0.000 0.273 20 L C 0.094 177.069 176.870 0.174 0.000 1.080 20 L CA -0.697 54.149 54.840 0.010 0.000 0.803 20 L CB 1.807 43.796 42.059 -0.117 0.000 1.174 20 L HN 0.647 nan 8.230 nan 0.000 0.443 21 S N 0.019 115.833 115.700 0.190 0.000 2.718 21 S HA 0.538 5.007 4.470 -0.001 0.000 0.300 21 S C -0.764 173.910 174.600 0.123 0.000 1.117 21 S CA -0.610 57.621 58.200 0.051 0.000 1.002 21 S CB 1.942 65.153 63.200 0.020 0.000 1.092 21 S HN 0.726 nan 8.310 nan 0.000 0.542 22 c N 2.459 121.027 118.600 -0.054 0.000 3.277 22 c HA 0.390 4.959 4.570 -0.001 0.000 0.352 22 c C -0.642 173.347 174.090 -0.167 0.000 0.998 22 c CA -0.748 55.547 56.329 -0.057 0.000 1.303 22 c CB -0.937 41.529 42.510 -0.073 0.000 1.698 22 c HN 0.969 nan 8.230 nan 0.000 0.574 23 K N 3.496 123.802 120.400 -0.156 0.000 2.312 23 K HA 0.666 4.985 4.320 -0.001 0.000 0.287 23 K C 0.355 176.845 176.600 -0.183 0.000 1.062 23 K CA 0.203 56.363 56.287 -0.211 0.000 0.934 23 K CB 0.915 33.326 32.500 -0.149 0.000 1.027 23 K HN 0.804 nan 8.250 nan 0.000 0.478 24 A N 2.900 125.542 122.820 -0.297 0.000 2.269 24 A HA 0.711 5.030 4.320 -0.001 0.000 0.319 24 A C -0.724 176.742 177.584 -0.196 0.000 1.110 24 A CA -0.263 51.670 52.037 -0.174 0.000 0.847 24 A CB 1.032 19.943 19.000 -0.149 0.000 1.161 24 A HN 0.894 nan 8.150 nan 0.000 0.497 25 S N -1.735 113.918 115.700 -0.078 0.000 2.656 25 S HA 0.578 5.048 4.470 -0.001 0.000 0.265 25 S C 0.430 175.058 174.600 0.046 0.000 1.110 25 S CA 0.220 58.369 58.200 -0.085 0.000 0.821 25 S CB 0.396 63.558 63.200 -0.062 0.000 1.099 25 S HN 2.672 nan 8.310 nan 0.000 0.471 26 G N -0.192 108.622 108.800 0.024 0.000 2.205 26 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.261 26 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.261 26 G C -0.152 174.844 174.900 0.160 0.000 0.980 26 G CA 1.207 46.350 45.100 0.071 0.000 0.632 26 G HN 2.278 nan 8.290 nan 0.000 0.533 27 Y N -2.240 118.045 120.300 -0.024 0.000 2.624 27 Y HA 0.685 5.235 4.550 -0.001 0.000 0.334 27 Y C -0.125 175.835 175.900 0.099 0.000 1.155 27 Y CA -0.867 57.251 58.100 0.030 0.000 1.046 27 Y CB 0.683 39.138 38.460 -0.009 0.000 1.316 27 Y HN 0.530 nan 8.280 nan 0.000 0.457 28 T N 3.944 118.537 114.554 0.065 0.000 2.933 28 T HA 0.029 4.378 4.350 -0.001 0.000 0.263 28 T C 0.790 175.422 174.700 -0.114 0.000 0.925 28 T CA 0.118 62.200 62.100 -0.031 0.000 1.156 28 T CB -0.923 67.971 68.868 0.043 0.000 0.916 28 T HN 0.616 nan 8.240 nan 0.000 0.601 29 F N 4.693 124.336 119.950 -0.513 0.000 2.063 29 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 29 F C 2.552 178.290 175.800 -0.104 0.000 1.105 29 F CA 2.650 60.386 58.000 -0.441 0.000 1.215 29 F CB -1.014 37.777 39.000 -0.348 0.000 0.972 29 F HN 0.692 nan 8.300 nan 0.000 0.483 30 T N -2.696 111.699 114.554 -0.265 0.000 3.139 30 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 30 T C 1.937 176.468 174.700 -0.282 0.000 1.164 30 T CA 1.155 63.049 62.100 -0.344 0.000 1.075 30 T CB -0.556 68.210 68.868 -0.170 0.000 0.904 30 T HN 0.284 nan 8.240 nan 0.000 0.540 31 S N 0.073 115.664 115.700 -0.182 0.000 2.339 31 S HA 0.228 4.697 4.470 -0.001 0.000 0.213 31 S C 0.117 174.599 174.600 -0.197 0.000 1.033 31 S CA -0.040 58.029 58.200 -0.220 0.000 0.950 31 S CB -0.277 62.751 63.200 -0.286 0.000 0.893 31 S HN 0.609 nan 8.310 nan 0.000 0.492 32 Y N 0.730 121.084 120.300 0.089 0.000 2.304 32 Y HA 0.235 4.785 4.550 -0.001 0.000 0.327 32 Y C 0.148 176.120 175.900 0.120 0.000 1.209 32 Y CA -1.238 56.974 58.100 0.187 0.000 1.299 32 Y CB 0.190 38.755 38.460 0.174 0.000 1.249 32 Y HN 0.245 nan 8.280 nan 0.000 0.519 33 W N 2.384 123.703 121.300 0.031 0.000 2.086 33 W HA 0.417 5.077 4.660 -0.001 0.000 0.355 33 W C -0.376 176.052 176.519 -0.152 0.000 1.313 33 W CA -0.886 56.396 57.345 -0.105 0.000 1.358 33 W CB 0.142 29.516 29.460 -0.143 0.000 1.166 33 W HN 0.151 nan 8.180 nan 0.000 0.630 34 M N 1.564 121.185 119.600 0.036 0.000 2.465 34 M HA 0.289 4.768 4.480 -0.001 0.000 0.316 34 M C -0.419 175.758 176.300 -0.206 0.000 1.121 34 M CA -0.837 54.416 55.300 -0.079 0.000 0.934 34 M CB 1.651 34.261 32.600 0.017 0.000 1.692 34 M HN 0.447 nan 8.290 nan 0.000 0.444 35 H N 0.045 119.066 119.070 -0.082 0.000 2.693 35 H HA 0.541 5.097 4.556 -0.001 0.000 0.348 35 H C -1.385 173.767 175.328 -0.294 0.000 1.222 35 H CA -0.145 55.893 56.048 -0.017 0.000 1.270 35 H CB 1.752 31.541 29.762 0.045 0.000 1.798 35 H HN 0.673 nan 8.280 nan 0.000 0.592 36 W N 0.298 121.634 121.300 0.060 0.000 3.211 36 W HA 0.444 5.103 4.660 -0.001 0.000 0.335 36 W C -1.242 175.253 176.519 -0.040 0.000 1.113 36 W CA -0.415 56.921 57.345 -0.016 0.000 1.235 36 W CB 1.620 31.031 29.460 -0.082 0.000 1.365 36 W HN 0.139 nan 8.180 nan 0.000 0.476 37 V N 3.087 123.166 119.914 0.275 0.000 2.656 37 V HA 0.489 4.609 4.120 -0.001 0.000 0.307 37 V C -0.448 175.774 176.094 0.212 0.000 1.051 37 V CA -1.484 60.958 62.300 0.237 0.000 0.893 37 V CB 1.867 33.878 31.823 0.314 0.000 0.999 37 V HN 0.397 nan 8.190 nan 0.000 0.426 38 K N 2.645 123.067 120.400 0.037 0.000 2.206 38 K HA 0.496 4.815 4.320 -0.001 0.000 0.264 38 K C 0.266 176.841 176.600 -0.042 0.000 0.967 38 K CA -0.393 55.774 56.287 -0.200 0.000 0.844 38 K CB 2.001 34.343 32.500 -0.264 0.000 1.099 38 K HN 0.780 nan 8.250 nan 0.000 0.441 39 Q N 3.449 123.186 119.800 -0.104 0.000 2.514 39 Q HA 0.120 4.459 4.340 -0.001 0.000 0.208 39 Q C -0.851 175.141 176.000 -0.013 0.000 0.938 39 Q CA 0.140 55.965 55.803 0.035 0.000 0.892 39 Q CB 0.386 29.212 28.738 0.147 0.000 1.050 39 Q HN 0.687 nan 8.270 nan 0.000 0.595 40 R N 0.448 120.899 120.500 -0.081 0.000 1.156 40 R HA -0.086 4.254 4.340 -0.001 0.000 0.422 40 R C -2.650 173.653 176.300 0.004 0.000 1.346 40 R CA 0.224 56.302 56.100 -0.036 0.000 1.139 40 R CB -0.733 29.568 30.300 0.001 0.000 3.355 40 R HN 0.231 nan 8.270 nan 0.000 0.502 41 P HA -0.130 nan 4.420 nan 0.000 0.258 41 P C 0.890 178.207 177.300 0.028 0.000 1.136 41 P CA 2.198 65.309 63.100 0.019 0.000 0.761 41 P CB 0.258 31.974 31.700 0.027 0.000 0.724 42 G N 2.532 111.348 108.800 0.026 0.000 2.230 42 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.270 42 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.270 42 G C 0.610 175.528 174.900 0.030 0.000 0.987 42 G CA 0.602 45.718 45.100 0.027 0.000 0.664 42 G HN 0.537 nan 8.290 nan 0.000 0.539 43 R N -0.248 120.273 120.500 0.036 0.000 2.523 43 R HA 0.563 4.903 4.340 -0.001 0.000 0.229 43 R C 1.819 178.147 176.300 0.048 0.000 1.265 43 R CA -0.329 55.796 56.100 0.042 0.000 1.081 43 R CB -0.039 30.290 30.300 0.049 0.000 1.540 43 R HN 0.189 nan 8.270 nan 0.000 0.560 44 G N 0.270 109.104 108.800 0.056 0.000 2.597 44 G HA2 0.206 4.166 3.960 -0.001 0.000 0.194 44 G HA3 0.206 4.166 3.960 -0.001 0.000 0.194 44 G C -0.595 174.357 174.900 0.086 0.000 1.625 44 G CA -0.193 44.945 45.100 0.064 0.000 1.050 44 G HN 0.234 nan 8.290 nan 0.000 0.531 45 L N -0.387 120.902 121.223 0.110 0.000 2.493 45 L HA 0.401 4.741 4.340 -0.001 0.000 0.265 45 L C -1.234 175.745 176.870 0.181 0.000 0.954 45 L CA -0.471 54.460 54.840 0.152 0.000 0.844 45 L CB 2.614 44.769 42.059 0.159 0.000 1.302 45 L HN 0.535 nan 8.230 nan 0.000 0.405 46 E N 2.203 122.525 120.200 0.203 0.000 2.224 46 E HA 0.187 4.537 4.350 -0.001 0.000 0.265 46 E C -1.606 175.141 176.600 0.244 0.000 0.878 46 E CA -0.725 55.828 56.400 0.255 0.000 0.759 46 E CB 2.376 32.270 29.700 0.324 0.000 1.164 46 E HN 0.371 nan 8.360 nan 0.000 0.414 47 W N 4.700 126.058 121.300 0.097 0.000 2.238 47 W HA 0.260 4.919 4.660 -0.001 0.000 0.321 47 W C -0.216 176.323 176.519 0.033 0.000 1.293 47 W CA -0.076 57.302 57.345 0.055 0.000 1.204 47 W CB 0.439 29.928 29.460 0.049 0.000 1.167 47 W HN 0.644 nan 8.180 nan 0.000 0.553 48 I N 3.757 123.966 120.570 -0.602 0.000 2.726 48 I HA 0.403 4.572 4.170 -0.001 0.000 0.243 48 I C 1.329 176.890 176.117 -0.926 0.000 1.082 48 I CA 0.659 61.524 61.300 -0.725 0.000 1.447 48 I CB -0.327 37.334 38.000 -0.564 0.000 1.250 48 I HN 0.531 nan 8.210 nan 0.000 0.453 49 G N 0.074 108.209 108.800 -1.109 0.000 2.559 49 G HA2 0.535 4.495 3.960 -0.001 0.000 0.291 49 G HA3 0.535 4.495 3.960 -0.001 0.000 0.291 49 G C -1.618 173.006 174.900 -0.460 0.000 1.424 49 G CA -0.513 43.973 45.100 -1.023 0.000 0.786 49 G HN -0.069 nan 8.290 nan 0.000 0.485 50 M N 0.565 120.087 119.600 -0.130 0.000 2.530 50 M HA 0.847 5.326 4.480 -0.001 0.000 0.307 50 M C -1.765 174.571 176.300 0.061 0.000 1.161 50 M CA -1.137 54.267 55.300 0.172 0.000 0.903 50 M CB 2.355 35.239 32.600 0.474 0.000 1.711 50 M HN 0.594 nan 8.290 nan 0.000 0.451 51 I N 2.779 123.411 120.570 0.104 0.000 2.656 51 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 51 I C -1.719 174.397 176.117 -0.001 0.000 1.144 51 I CA -0.519 60.812 61.300 0.052 0.000 1.038 51 I CB 1.917 39.951 38.000 0.057 0.000 1.244 51 I HN 0.671 nan 8.210 nan 0.000 0.420 52 D N 8.917 129.223 120.400 -0.157 0.000 2.347 52 D HA 0.341 4.981 4.640 -0.001 0.000 0.235 52 D C -1.978 174.121 176.300 -0.336 0.000 1.149 52 D CA -2.329 51.396 54.000 -0.458 0.000 0.850 52 D CB 1.929 42.293 40.800 -0.727 0.000 1.061 52 D HN 0.234 nan 8.370 nan 0.000 0.487 53 P HA -0.169 nan 4.420 nan 0.000 0.215 53 P C 1.240 178.361 177.300 -0.298 0.000 1.157 53 P CA 0.847 63.689 63.100 -0.430 0.000 0.874 53 P CB 0.241 31.345 31.700 -0.992 0.000 0.790 54 N N -0.670 117.828 118.700 -0.337 0.000 2.038 54 N HA -0.135 4.605 4.740 -0.001 0.000 0.192 54 N C 1.953 177.358 175.510 -0.174 0.000 1.080 54 N CA 2.280 55.190 53.050 -0.233 0.000 0.867 54 N CB -0.804 37.532 38.487 -0.252 0.000 1.055 54 N HN 0.069 nan 8.380 nan 0.000 0.430 55 S N -1.105 114.475 115.700 -0.200 0.000 2.359 55 S HA -0.054 4.415 4.470 -0.001 0.000 0.222 55 S C 1.640 176.180 174.600 -0.100 0.000 1.038 55 S CA 2.313 60.429 58.200 -0.140 0.000 1.051 55 S CB -0.832 62.274 63.200 -0.157 0.000 0.944 55 S HN 0.805 nan 8.310 nan 0.000 0.433 56 G N 0.098 108.829 108.800 -0.116 0.000 2.260 56 G HA2 0.094 4.054 3.960 -0.001 0.000 0.179 56 G HA3 0.094 4.054 3.960 -0.001 0.000 0.179 56 G C 0.357 175.239 174.900 -0.031 0.000 1.002 56 G CA -0.012 45.056 45.100 -0.054 0.000 0.677 56 G HN 1.077 nan 8.290 nan 0.000 0.486 57 G N 0.239 109.004 108.800 -0.058 0.000 2.544 57 G HA2 0.631 4.590 3.960 -0.001 0.000 0.242 57 G HA3 0.631 4.590 3.960 -0.001 0.000 0.242 57 G C 0.329 175.243 174.900 0.024 0.000 1.247 57 G CA 1.340 46.438 45.100 -0.005 0.000 0.840 57 G HN 1.524 nan 8.290 nan 0.000 0.578 58 T N -2.159 112.455 114.554 0.099 0.000 2.843 58 T HA 0.683 5.032 4.350 -0.001 0.000 0.302 58 T C -1.025 173.778 174.700 0.172 0.000 1.232 58 T CA -1.089 61.066 62.100 0.093 0.000 1.009 58 T CB 2.446 71.324 68.868 0.017 0.000 1.254 58 T HN 0.622 nan 8.240 nan 0.000 0.504 59 K N 1.082 121.546 120.400 0.107 0.000 2.565 59 K HA 0.612 4.932 4.320 -0.001 0.000 0.249 59 K C -2.137 174.505 176.600 0.071 0.000 0.958 59 K CA -0.636 55.792 56.287 0.234 0.000 0.806 59 K CB 0.840 33.540 32.500 0.333 0.000 1.194 59 K HN 0.666 nan 8.250 nan 0.000 0.434 60 Y N 1.043 121.395 120.300 0.086 0.000 2.534 60 Y HA 0.429 4.978 4.550 -0.001 0.000 0.329 60 Y C 0.649 176.567 175.900 0.030 0.000 1.154 60 Y CA -1.081 56.996 58.100 -0.039 0.000 1.192 60 Y CB 1.062 39.525 38.460 0.005 0.000 1.275 60 Y HN 0.562 nan 8.280 nan 0.000 0.491 61 N N 1.686 120.461 118.700 0.126 0.000 2.411 61 N HA -0.037 4.703 4.740 -0.001 0.000 0.259 61 N C -0.385 175.289 175.510 0.274 0.000 1.103 61 N CA -0.056 53.163 53.050 0.282 0.000 0.954 61 N CB 0.639 39.335 38.487 0.349 0.000 1.085 61 N HN 0.677 nan 8.380 nan 0.000 0.485 62 E N 3.207 123.540 120.200 0.221 0.000 3.259 62 E HA -0.073 4.276 4.350 -0.001 0.000 0.307 62 E C 0.543 177.185 176.600 0.070 0.000 1.375 62 E CA 0.557 57.036 56.400 0.132 0.000 1.472 62 E CB -0.155 29.611 29.700 0.111 0.000 1.174 62 E HN 0.680 nan 8.360 nan 0.000 0.473 63 K N -0.633 119.797 120.400 0.051 0.000 2.988 63 K HA 0.063 4.383 4.320 -0.001 0.000 0.198 63 K C 0.473 176.935 176.600 -0.229 0.000 1.634 63 K CA 0.010 56.214 56.287 -0.138 0.000 1.307 63 K CB -0.139 32.205 32.500 -0.260 0.000 1.949 63 K HN 0.173 nan 8.250 nan 0.000 0.596 64 F N 2.319 122.302 119.950 0.055 0.000 2.765 64 F HA 0.253 4.779 4.527 -0.001 0.000 0.302 64 F C 1.782 177.598 175.800 0.027 0.000 1.111 64 F CA 0.161 58.189 58.000 0.048 0.000 1.359 64 F CB 0.213 39.251 39.000 0.063 0.000 1.097 64 F HN 0.038 nan 8.300 nan 0.000 0.577 65 K N 1.591 122.083 120.400 0.153 0.000 2.097 65 K HA -0.276 4.044 4.320 -0.001 0.000 0.214 65 K C 2.084 178.599 176.600 -0.140 0.000 1.052 65 K CA 2.448 58.711 56.287 -0.041 0.000 0.932 65 K CB -0.625 31.846 32.500 -0.047 0.000 0.716 65 K HN 0.294 nan 8.250 nan 0.000 0.455 66 S N -0.787 114.876 115.700 -0.061 0.000 2.406 66 S HA -0.030 4.440 4.470 -0.001 0.000 0.224 66 S C 2.058 176.640 174.600 -0.031 0.000 1.030 66 S CA 0.924 59.085 58.200 -0.064 0.000 0.958 66 S CB -0.207 62.964 63.200 -0.048 0.000 0.811 66 S HN 0.425 nan 8.310 nan 0.000 0.489 67 K N 1.680 122.092 120.400 0.020 0.000 2.243 67 K HA 0.324 4.644 4.320 -0.001 0.000 0.201 67 K C 0.537 177.163 176.600 0.045 0.000 1.051 67 K CA 0.683 56.996 56.287 0.043 0.000 0.970 67 K CB 0.012 32.565 32.500 0.088 0.000 0.755 67 K HN 0.488 nan 8.250 nan 0.000 0.465 68 A N 0.345 123.211 122.820 0.078 0.000 2.354 68 A HA 0.576 4.896 4.320 -0.001 0.000 0.321 68 A C -0.912 176.734 177.584 0.102 0.000 1.125 68 A CA -0.592 51.476 52.037 0.052 0.000 0.799 68 A CB 1.518 20.551 19.000 0.056 0.000 1.293 68 A HN 0.260 nan 8.150 nan 0.000 0.452 69 T N -0.411 114.190 114.554 0.078 0.000 3.071 69 T HA 0.598 4.948 4.350 -0.001 0.000 0.311 69 T C -0.915 173.831 174.700 0.076 0.000 1.042 69 T CA -0.453 61.758 62.100 0.185 0.000 1.028 69 T CB 0.364 69.269 68.868 0.061 0.000 1.068 69 T HN 0.528 nan 8.240 nan 0.000 0.451 70 L N 2.957 124.258 121.223 0.129 0.000 2.309 70 L HA 0.856 5.195 4.340 -0.001 0.000 0.282 70 L C 0.589 177.518 176.870 0.098 0.000 1.036 70 L CA -0.711 54.136 54.840 0.012 0.000 0.806 70 L CB 1.790 43.799 42.059 -0.082 0.000 1.220 70 L HN 1.024 nan 8.230 nan 0.000 0.429 71 T N 1.361 115.999 114.554 0.140 0.000 2.816 71 T HA 0.790 5.139 4.350 -0.001 0.000 0.299 71 T C -0.746 174.104 174.700 0.250 0.000 1.230 71 T CA -0.429 61.771 62.100 0.167 0.000 1.007 71 T CB 1.978 70.928 68.868 0.137 0.000 1.289 71 T HN 0.533 nan 8.240 nan 0.000 0.508 72 V N -0.680 119.374 119.914 0.234 0.000 3.084 72 V HA 0.930 5.049 4.120 -0.001 0.000 0.311 72 V C -1.572 174.677 176.094 0.258 0.000 1.311 72 V CA -0.855 61.611 62.300 0.277 0.000 1.062 72 V CB 1.741 33.724 31.823 0.267 0.000 1.113 72 V HN 1.074 nan 8.190 nan 0.000 0.468 73 D N -0.674 119.870 120.400 0.241 0.000 2.411 73 D HA 0.351 4.990 4.640 -0.001 0.000 0.239 73 D C 0.832 177.224 176.300 0.154 0.000 1.307 73 D CA -0.477 53.628 54.000 0.175 0.000 0.930 73 D CB 0.980 41.891 40.800 0.185 0.000 1.395 73 D HN 0.503 nan 8.370 nan 0.000 0.536 74 K N 1.680 122.171 120.400 0.152 0.000 2.148 74 K HA -0.175 4.144 4.320 -0.001 0.000 0.213 74 K C -0.951 175.710 176.600 0.101 0.000 1.050 74 K CA 1.695 58.068 56.287 0.142 0.000 0.932 74 K CB -1.398 31.143 32.500 0.069 0.000 0.717 74 K HN 0.439 nan 8.250 nan 0.000 0.462 75 P HA -0.079 nan 4.420 nan 0.000 0.206 75 P C 1.505 178.791 177.300 -0.023 0.000 1.209 75 P CA 1.816 64.926 63.100 0.017 0.000 0.923 75 P CB -0.201 31.508 31.700 0.015 0.000 0.761 76 S N -1.231 114.446 115.700 -0.038 0.000 2.595 76 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 76 S C 0.394 174.859 174.600 -0.226 0.000 0.974 76 S CA 0.438 58.582 58.200 -0.093 0.000 0.942 76 S CB -1.483 61.686 63.200 -0.053 0.000 0.766 76 S HN 0.123 nan 8.310 nan 0.000 0.536 77 N N 1.688 120.193 118.700 -0.324 0.000 2.708 77 N HA -0.120 4.620 4.740 -0.001 0.000 0.255 77 N C -0.478 174.463 175.510 -0.948 0.000 1.046 77 N CA 1.444 53.952 53.050 -0.903 0.000 0.715 77 N CB -2.169 35.861 38.487 -0.762 0.000 0.895 77 N HN 0.901 nan 8.380 nan 0.000 0.545 78 T N -3.245 110.938 114.554 -0.620 0.000 2.881 78 T HA 0.805 5.155 4.350 -0.001 0.000 0.290 78 T C -0.104 174.392 174.700 -0.340 0.000 1.000 78 T CA -0.519 61.281 62.100 -0.500 0.000 0.978 78 T CB 2.588 71.164 68.868 -0.487 0.000 0.997 78 T HN 0.426 nan 8.240 nan 0.000 0.443 79 A N 2.571 125.262 122.820 -0.215 0.000 2.312 79 A HA 0.787 5.106 4.320 -0.001 0.000 0.326 79 A C -1.425 176.154 177.584 -0.008 0.000 1.172 79 A CA -0.813 51.282 52.037 0.098 0.000 0.821 79 A CB 0.535 19.731 19.000 0.328 0.000 1.166 79 A HN 0.829 nan 8.150 nan 0.000 0.493 80 Y N 0.593 121.041 120.300 0.247 0.000 2.391 80 Y HA 0.592 5.142 4.550 -0.001 0.000 0.341 80 Y C 0.007 175.820 175.900 -0.145 0.000 0.965 80 Y CA -0.481 57.662 58.100 0.072 0.000 1.067 80 Y CB 2.285 40.756 38.460 0.018 0.000 1.199 80 Y HN 0.733 nan 8.280 nan 0.000 0.450 81 M N 3.807 123.217 119.600 -0.316 0.000 2.321 81 M HA 0.468 4.947 4.480 -0.001 0.000 0.315 81 M C -1.637 174.432 176.300 -0.384 0.000 1.052 81 M CA -0.530 54.398 55.300 -0.620 0.000 0.936 81 M CB 1.895 33.595 32.600 -1.499 0.000 1.639 81 M HN 0.817 nan 8.290 nan 0.000 0.433 82 Q N 4.804 124.456 119.800 -0.248 0.000 2.340 82 Q HA 0.631 4.971 4.340 -0.001 0.000 0.268 82 Q C -2.063 173.839 176.000 -0.162 0.000 1.031 82 Q CA -0.694 55.001 55.803 -0.181 0.000 0.804 82 Q CB 1.875 30.546 28.738 -0.112 0.000 1.286 82 Q HN 0.815 nan 8.270 nan 0.000 0.448 83 L N 2.593 123.715 121.223 -0.169 0.000 2.317 83 L HA 0.627 4.967 4.340 -0.001 0.000 0.281 83 L C -0.330 176.498 176.870 -0.069 0.000 1.024 83 L CA -0.741 54.029 54.840 -0.117 0.000 0.810 83 L CB 1.812 43.773 42.059 -0.163 0.000 1.240 83 L HN 0.692 nan 8.230 nan 0.000 0.427 84 S N -0.354 115.325 115.700 -0.034 0.000 2.600 84 S HA 0.542 5.011 4.470 -0.001 0.000 0.300 84 S C 0.014 174.611 174.600 -0.005 0.000 1.087 84 S CA -0.766 57.420 58.200 -0.024 0.000 0.965 84 S CB 1.777 64.961 63.200 -0.027 0.000 1.089 84 S HN 0.591 nan 8.310 nan 0.000 0.496 85 S N 0.942 116.639 115.700 -0.004 0.000 3.628 85 S HA -0.097 4.373 4.470 -0.001 0.000 0.373 85 S C 0.099 174.710 174.600 0.019 0.000 0.968 85 S CA -0.018 58.185 58.200 0.006 0.000 1.215 85 S CB -1.586 61.617 63.200 0.004 0.000 0.912 85 S HN 0.646 nan 8.310 nan 0.000 0.495 86 L N 1.960 123.195 121.223 0.021 0.000 2.453 86 L HA 0.374 4.713 4.340 -0.001 0.000 0.272 86 L C 1.393 178.291 176.870 0.047 0.000 1.182 86 L CA 1.050 55.913 54.840 0.039 0.000 0.858 86 L CB -0.140 41.939 42.059 0.033 0.000 1.120 86 L HN 0.707 nan 8.230 nan 0.000 0.474 87 T N -2.021 112.570 114.554 0.063 0.000 2.831 87 T HA 0.334 4.683 4.350 -0.001 0.000 0.287 87 T C 1.125 175.872 174.700 0.078 0.000 1.070 87 T CA 0.008 62.145 62.100 0.061 0.000 1.010 87 T CB 1.271 70.169 68.868 0.050 0.000 1.264 87 T HN 0.513 nan 8.240 nan 0.000 0.532 88 S N 0.212 115.956 115.700 0.073 0.000 2.400 88 S HA -0.234 4.235 4.470 -0.001 0.000 0.232 88 S C 1.728 176.382 174.600 0.089 0.000 1.025 88 S CA 1.751 60.001 58.200 0.083 0.000 0.993 88 S CB -0.991 62.253 63.200 0.073 0.000 0.808 88 S HN 0.967 nan 8.310 nan 0.000 0.478 89 E N 1.922 122.172 120.200 0.083 0.000 2.204 89 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 89 E C 1.167 177.844 176.600 0.128 0.000 0.989 89 E CA 1.450 57.904 56.400 0.091 0.000 0.824 89 E CB -0.611 29.133 29.700 0.073 0.000 0.756 89 E HN 0.420 nan 8.360 nan 0.000 0.477 90 D N 0.592 121.079 120.400 0.145 0.000 2.312 90 D HA 0.000 4.640 4.640 -0.001 0.000 0.211 90 D C -0.012 176.432 176.300 0.240 0.000 0.964 90 D CA 0.529 54.656 54.000 0.211 0.000 0.877 90 D CB -0.119 40.784 40.800 0.172 0.000 0.924 90 D HN 0.066 nan 8.370 nan 0.000 0.515 91 S N 0.388 116.188 115.700 0.166 0.000 2.498 91 S HA 0.445 4.915 4.470 -0.001 0.000 0.281 91 S C 0.281 174.945 174.600 0.106 0.000 1.265 91 S CA -0.167 58.123 58.200 0.150 0.000 1.071 91 S CB 0.872 64.140 63.200 0.113 0.000 0.894 91 S HN 0.341 nan 8.310 nan 0.000 0.491 92 A N 3.378 126.252 122.820 0.089 0.000 2.438 92 A HA 0.631 4.951 4.320 -0.001 0.000 0.301 92 A C -1.463 176.018 177.584 -0.173 0.000 1.101 92 A CA -0.706 51.267 52.037 -0.107 0.000 0.621 92 A CB 0.600 19.426 19.000 -0.289 0.000 1.350 92 A HN 0.516 nan 8.150 nan 0.000 0.496 93 V N 0.714 120.444 119.914 -0.308 0.000 2.427 93 V HA 0.534 4.653 4.120 -0.001 0.000 0.286 93 V C -1.299 174.472 176.094 -0.538 0.000 1.034 93 V CA -0.165 61.951 62.300 -0.306 0.000 0.893 93 V CB 0.876 32.503 31.823 -0.327 0.000 0.982 93 V HN 0.647 nan 8.190 nan 0.000 0.452 94 Y N 3.943 124.122 120.300 -0.201 0.000 2.352 94 Y HA 0.649 5.199 4.550 -0.001 0.000 0.339 94 Y C -0.492 175.379 175.900 -0.049 0.000 0.992 94 Y CA -0.684 57.391 58.100 -0.042 0.000 1.100 94 Y CB 1.448 39.977 38.460 0.115 0.000 1.192 94 Y HN 0.520 nan 8.280 nan 0.000 0.458 95 Y N 1.658 122.167 120.300 0.347 0.000 2.429 95 Y HA 0.562 5.111 4.550 -0.001 0.000 0.342 95 Y C -0.086 175.761 175.900 -0.088 0.000 1.004 95 Y CA -1.640 56.583 58.100 0.204 0.000 1.075 95 Y CB 1.501 40.169 38.460 0.346 0.000 1.214 95 Y HN 0.709 nan 8.280 nan 0.000 0.455 96 c N 0.737 119.193 118.600 -0.240 0.000 2.379 96 c HA 0.946 5.516 4.570 -0.001 0.000 0.323 96 c C 0.105 173.911 174.090 -0.473 0.000 1.262 96 c CA -0.565 55.259 56.329 -0.841 0.000 1.581 96 c CB 0.130 41.790 42.510 -1.417 0.000 2.221 96 c HN 0.971 nan 8.230 nan 0.000 0.497 97 T N 0.990 115.233 114.554 -0.518 0.000 2.901 97 T HA 0.586 4.936 4.350 -0.001 0.000 0.293 97 T C -0.418 174.128 174.700 -0.257 0.000 1.084 97 T CA -0.634 61.163 62.100 -0.505 0.000 1.008 97 T CB 1.535 69.729 68.868 -1.124 0.000 1.170 97 T HN 1.055 nan 8.240 nan 0.000 0.509 98 R N 0.370 120.766 120.500 -0.174 0.000 2.649 98 R HA 0.335 4.675 4.340 -0.001 0.000 0.270 98 R C 1.990 178.300 176.300 0.017 0.000 1.105 98 R CA -0.560 55.484 56.100 -0.093 0.000 1.193 98 R CB 0.449 30.612 30.300 -0.229 0.000 1.120 98 R HN 0.913 nan 8.270 nan 0.000 0.561 99 R N 0.597 121.140 120.500 0.071 0.000 2.162 99 R HA -0.211 4.129 4.340 -0.001 0.000 0.245 99 R C 0.303 176.700 176.300 0.162 0.000 1.129 99 R CA 2.603 58.785 56.100 0.136 0.000 0.940 99 R CB -0.224 30.207 30.300 0.219 0.000 0.875 99 R HN 0.652 nan 8.270 nan 0.000 0.437 100 D N 0.189 120.622 120.400 0.056 0.000 2.370 100 D HA 0.044 4.683 4.640 -0.001 0.000 0.230 100 D C 0.165 176.451 176.300 -0.023 0.000 1.143 100 D CA 0.125 54.128 54.000 0.006 0.000 0.834 100 D CB 0.162 40.966 40.800 0.006 0.000 0.944 100 D HN 0.334 nan 8.370 nan 0.000 0.504 101 M N 1.427 120.997 119.600 -0.050 0.000 2.210 101 M HA -0.216 4.264 4.480 -0.001 0.000 0.198 101 M C 0.182 176.548 176.300 0.109 0.000 0.319 101 M CA 0.538 55.780 55.300 -0.097 0.000 0.399 101 M CB -0.781 31.775 32.600 -0.074 0.000 1.227 101 M HN 0.123 nan 8.290 nan 0.000 0.931 102 D N -0.866 119.531 120.400 -0.005 0.000 2.327 102 D HA 0.013 4.653 4.640 -0.001 0.000 0.205 102 D C 0.056 176.158 176.300 -0.329 0.000 0.989 102 D CA 1.063 54.966 54.000 -0.162 0.000 0.873 102 D CB 0.082 40.723 40.800 -0.266 0.000 0.955 102 D HN 0.552 nan 8.370 nan 0.000 0.515 103 Y N -0.680 119.634 120.300 0.023 0.000 2.361 103 Y HA 0.426 4.975 4.550 -0.001 0.000 0.337 103 Y C -0.662 175.282 175.900 0.072 0.000 0.965 103 Y CA -1.237 56.887 58.100 0.039 0.000 1.091 103 Y CB 1.269 39.652 38.460 -0.128 0.000 1.182 103 Y HN -0.231 nan 8.280 nan 0.000 0.450 104 W N 0.883 122.185 121.300 0.005 0.000 2.762 104 W HA 0.760 5.420 4.660 -0.001 0.000 0.355 104 W C 0.358 176.886 176.519 0.016 0.000 1.124 104 W CA -1.242 56.083 57.345 -0.034 0.000 1.141 104 W CB 1.098 30.467 29.460 -0.151 0.000 1.432 104 W HN 0.632 nan 8.180 nan 0.000 0.586 105 G N -0.247 108.732 108.800 0.299 0.000 2.531 105 G HA2 0.500 4.459 3.960 -0.001 0.000 0.313 105 G HA3 0.500 4.459 3.960 -0.001 0.000 0.313 105 G C 0.286 175.381 174.900 0.326 0.000 1.238 105 G CA -0.180 45.059 45.100 0.233 0.000 0.994 105 G HN 0.666 nan 8.290 nan 0.000 0.493 106 A N -1.362 121.603 122.820 0.242 0.000 2.167 106 A HA 0.527 4.847 4.320 -0.001 0.000 0.214 106 A C 1.480 179.249 177.584 0.310 0.000 1.151 106 A CA 1.405 53.588 52.037 0.242 0.000 0.735 106 A CB -0.913 18.170 19.000 0.138 0.000 0.802 106 A HN 2.551 nan 8.150 nan 0.000 0.467 107 G N -1.932 107.035 108.800 0.278 0.000 2.721 107 G HA2 0.019 3.978 3.960 -0.001 0.000 0.686 107 G HA3 0.019 3.978 3.960 -0.001 0.000 0.686 107 G C -0.406 174.507 174.900 0.020 0.000 1.236 107 G CA -0.307 44.809 45.100 0.027 0.000 0.786 107 G HN 0.615 nan 8.290 nan 0.000 0.616 108 T N 2.002 116.579 114.554 0.039 0.000 2.797 108 T HA 0.651 5.000 4.350 -0.001 0.000 0.279 108 T C 0.432 175.179 174.700 0.078 0.000 0.991 108 T CA -0.021 62.127 62.100 0.081 0.000 0.979 108 T CB 1.411 70.359 68.868 0.133 0.000 0.943 108 T HN 0.770 nan 8.240 nan 0.000 0.444 109 T N 3.208 117.791 114.554 0.048 0.000 2.727 109 T HA 0.354 4.704 4.350 -0.001 0.000 0.298 109 T C 0.116 174.864 174.700 0.081 0.000 0.942 109 T CA -0.457 61.671 62.100 0.046 0.000 0.997 109 T CB 0.349 69.219 68.868 0.003 0.000 0.917 109 T HN 0.317 nan 8.240 nan 0.000 0.487 110 V N 4.751 124.758 119.914 0.154 0.000 2.304 110 V HA 0.377 4.497 4.120 -0.001 0.000 0.269 110 V C 0.790 176.956 176.094 0.121 0.000 1.036 110 V CA -0.794 61.590 62.300 0.139 0.000 0.840 110 V CB 0.760 32.698 31.823 0.191 0.000 1.036 110 V HN 0.994 nan 8.190 nan 0.000 0.466 111 T N 3.693 118.287 114.554 0.067 0.000 2.795 111 T HA 0.567 4.916 4.350 -0.001 0.000 0.282 111 T C -0.528 174.227 174.700 0.091 0.000 0.980 111 T CA -0.494 61.645 62.100 0.065 0.000 1.012 111 T CB 1.440 70.306 68.868 -0.003 0.000 0.936 111 T HN 0.247 nan 8.240 nan 0.000 0.457 112 V N 4.996 124.978 119.914 0.114 0.000 2.277 112 V HA 0.576 4.695 4.120 -0.001 0.000 0.269 112 V C 0.304 176.485 176.094 0.146 0.000 1.036 112 V CA -0.502 61.868 62.300 0.117 0.000 0.821 112 V CB 0.329 32.213 31.823 0.101 0.000 1.052 112 V HN 1.035 nan 8.190 nan 0.000 0.462 113 S N 2.639 118.450 115.700 0.186 0.000 2.570 113 S HA 0.445 4.914 4.470 -0.001 0.000 0.286 113 S C 1.172 175.863 174.600 0.152 0.000 1.099 113 S CA 0.131 58.458 58.200 0.212 0.000 0.913 113 S CB 2.268 65.721 63.200 0.422 0.000 1.085 113 S HN 0.784 nan 8.310 nan 0.000 0.480 114 S N 2.844 118.597 115.700 0.089 0.000 2.436 114 S HA 0.242 4.711 4.470 -0.001 0.000 0.228 114 S C 1.175 175.792 174.600 0.029 0.000 1.014 114 S CA 0.425 58.654 58.200 0.049 0.000 0.950 114 S CB -0.835 62.377 63.200 0.021 0.000 0.784 114 S HN 1.182 nan 8.310 nan 0.000 0.504 115 A N 1.648 124.460 122.820 -0.014 0.000 2.482 115 A HA 0.467 4.786 4.320 -0.001 0.000 0.249 115 A C 0.465 178.036 177.584 -0.021 0.000 1.114 115 A CA 0.011 51.965 52.037 -0.138 0.000 0.797 115 A CB -0.195 18.498 19.000 -0.511 0.000 1.067 115 A HN 0.442 nan 8.150 nan 0.000 0.514 116 S N -0.661 114.999 115.700 -0.067 0.000 2.509 116 S HA 0.483 4.952 4.470 -0.001 0.000 0.297 116 S C 0.292 174.994 174.600 0.171 0.000 1.118 116 S CA 0.016 58.249 58.200 0.054 0.000 1.074 116 S CB 1.384 64.595 63.200 0.018 0.000 1.038 116 S HN 1.041 nan 8.310 nan 0.000 0.498 117 T N 2.287 116.975 114.554 0.225 0.000 2.867 117 T HA 0.184 4.534 4.350 -0.001 0.000 0.297 117 T C -0.381 174.448 174.700 0.215 0.000 0.989 117 T CA 0.018 62.282 62.100 0.273 0.000 1.159 117 T CB -0.138 68.810 68.868 0.133 0.000 0.928 117 T HN 0.571 nan 8.240 nan 0.000 0.538 118 K N 3.634 124.222 120.400 0.314 0.000 2.443 118 K HA 0.557 4.877 4.320 -0.001 0.000 0.252 118 K C 0.227 177.041 176.600 0.358 0.000 0.933 118 K CA -0.863 55.580 56.287 0.260 0.000 0.792 118 K CB 1.553 34.189 32.500 0.227 0.000 1.185 118 K HN 0.835 nan 8.250 nan 0.000 0.425 119 G N 4.094 113.044 108.800 0.249 0.000 2.467 119 G HA2 0.271 4.231 3.960 -0.001 0.000 0.257 119 G HA3 0.271 4.231 3.960 -0.001 0.000 0.257 119 G C -2.378 172.673 174.900 0.253 0.000 1.227 119 G CA -0.946 44.332 45.100 0.296 0.000 0.835 119 G HN 0.448 nan 8.290 nan 0.000 0.556 120 P HA 0.232 nan 4.420 nan 0.000 0.277 120 P C -0.214 177.080 177.300 -0.009 0.000 1.240 120 P CA -0.309 62.864 63.100 0.122 0.000 0.798 120 P CB 1.684 33.372 31.700 -0.019 0.000 0.979 121 S N 0.411 116.061 115.700 -0.084 0.000 2.646 121 S HA 0.468 4.937 4.470 -0.001 0.000 0.276 121 S C -0.318 173.960 174.600 -0.538 0.000 1.222 121 S CA -0.563 57.451 58.200 -0.310 0.000 1.014 121 S CB 0.675 63.664 63.200 -0.351 0.000 0.991 121 S HN 0.252 nan 8.310 nan 0.000 0.533 122 V N 3.612 123.111 119.914 -0.692 0.000 2.482 122 V HA 0.493 4.613 4.120 -0.001 0.000 0.295 122 V C -1.495 174.264 176.094 -0.558 0.000 1.026 122 V CA -0.585 61.394 62.300 -0.535 0.000 0.856 122 V CB 0.774 32.441 31.823 -0.259 0.000 1.001 122 V HN 0.708 nan 8.190 nan 0.000 0.424 123 F N 6.111 126.089 119.950 0.046 0.000 2.495 123 F HA 0.660 5.187 4.527 -0.001 0.000 0.327 123 F C -2.174 173.665 175.800 0.066 0.000 1.103 123 F CA -3.130 54.901 58.000 0.051 0.000 0.949 123 F CB 1.926 40.956 39.000 0.051 0.000 1.142 123 F HN 0.252 nan 8.300 nan 0.000 0.457 124 P HA 0.231 nan 4.420 nan 0.000 0.281 124 P C -0.899 176.509 177.300 0.181 0.000 1.252 124 P CA -0.178 63.041 63.100 0.197 0.000 0.778 124 P CB 1.309 33.110 31.700 0.169 0.000 0.895 125 L N 2.882 124.212 121.223 0.179 0.000 2.302 125 L HA 0.385 4.724 4.340 -0.001 0.000 0.285 125 L C 1.099 178.036 176.870 0.113 0.000 1.090 125 L CA -0.809 54.113 54.840 0.137 0.000 0.866 125 L CB 0.375 42.519 42.059 0.141 0.000 1.244 125 L HN 0.381 nan 8.230 nan 0.000 0.435 126 A N 5.438 128.314 122.820 0.092 0.000 2.511 126 A HA 0.376 4.696 4.320 -0.001 0.000 0.242 126 A C -2.188 175.425 177.584 0.049 0.000 1.069 126 A CA -0.853 51.230 52.037 0.076 0.000 0.763 126 A CB -0.394 18.646 19.000 0.066 0.000 1.001 126 A HN 0.432 nan 8.150 nan 0.000 0.498 127 P HA 0.148 nan 4.420 nan 0.000 0.271 127 P C -0.556 176.754 177.300 0.017 0.000 1.233 127 P CA 0.309 63.415 63.100 0.009 0.000 0.764 127 P CB 0.780 32.480 31.700 -0.001 0.000 0.825 128 S N 2.260 117.967 115.700 0.011 0.000 2.485 128 S HA 0.058 4.528 4.470 -0.001 0.000 0.312 128 S C 1.260 175.865 174.600 0.009 0.000 1.102 128 S CA -0.156 58.052 58.200 0.013 0.000 1.066 128 S CB -0.192 63.015 63.200 0.011 0.000 1.102 128 S HN 0.311 nan 8.310 nan 0.000 0.519 129 S N 3.159 118.866 115.700 0.012 0.000 2.559 129 S HA -0.102 4.368 4.470 -0.001 0.000 0.250 129 S C 1.435 176.039 174.600 0.008 0.000 0.977 129 S CA 1.123 59.329 58.200 0.011 0.000 0.958 129 S CB -0.017 63.192 63.200 0.016 0.000 0.751 129 S HN 0.632 nan 8.310 nan 0.000 0.534 130 K N -0.740 119.665 120.400 0.008 0.000 2.511 130 K HA 0.256 4.576 4.320 -0.001 0.000 0.206 130 K C 0.725 177.328 176.600 0.004 0.000 1.333 130 K CA 0.150 56.441 56.287 0.006 0.000 0.957 130 K CB 0.560 33.065 32.500 0.007 0.000 1.172 130 K HN -0.021 nan 8.250 nan 0.000 0.547 131 S N 1.186 116.889 115.700 0.005 0.000 2.588 131 S HA 0.145 4.614 4.470 -0.001 0.000 0.245 131 S C -0.427 174.174 174.600 0.003 0.000 1.021 131 S CA -0.067 58.136 58.200 0.004 0.000 1.006 131 S CB 0.729 63.932 63.200 0.006 0.000 0.830 131 S HN 0.071 nan 8.310 nan 0.000 0.468 132 T N 1.156 115.710 114.554 -0.000 0.000 3.686 132 T HA 0.275 4.624 4.350 -0.001 0.000 0.248 132 T C -0.348 174.347 174.700 -0.009 0.000 1.090 132 T CA -0.307 61.790 62.100 -0.006 0.000 1.659 132 T CB 0.724 69.585 68.868 -0.012 0.000 0.780 132 T HN 0.068 nan 8.240 nan 0.000 0.632 133 S N 0.101 115.797 115.700 -0.005 0.000 2.801 133 S HA 0.870 5.340 4.470 -0.001 0.000 0.312 133 S C 1.091 175.687 174.600 -0.006 0.000 1.112 133 S CA -0.010 58.187 58.200 -0.005 0.000 0.943 133 S CB 1.568 64.766 63.200 -0.002 0.000 1.269 133 S HN 0.955 nan 8.310 nan 0.000 0.558 134 G N -0.884 107.913 108.800 -0.005 0.000 2.145 134 G HA2 0.292 4.252 3.960 -0.001 0.000 0.145 134 G HA3 0.292 4.252 3.960 -0.001 0.000 0.145 134 G C 0.867 175.763 174.900 -0.007 0.000 1.017 134 G CA 0.369 45.465 45.100 -0.005 0.000 0.682 134 G HN 1.836 nan 8.290 nan 0.000 0.504 135 G N -1.567 107.229 108.800 -0.007 0.000 2.299 135 G HA2 0.131 4.090 3.960 -0.001 0.000 0.237 135 G HA3 0.131 4.090 3.960 -0.001 0.000 0.237 135 G C 0.954 175.846 174.900 -0.013 0.000 1.027 135 G CA 1.579 46.675 45.100 -0.008 0.000 0.619 135 G HN 2.608 nan 8.290 nan 0.000 0.513 136 T N -1.498 113.045 114.554 -0.020 0.000 2.908 136 T HA 0.897 5.247 4.350 -0.001 0.000 0.290 136 T C -0.275 174.400 174.700 -0.041 0.000 1.034 136 T CA 0.624 62.704 62.100 -0.033 0.000 1.010 136 T CB 2.200 71.044 68.868 -0.039 0.000 1.068 136 T HN 1.849 nan 8.240 nan 0.000 0.481 137 A N 1.537 124.319 122.820 -0.064 0.000 2.350 137 A HA 0.919 5.238 4.320 -0.001 0.000 0.324 137 A C 0.025 177.536 177.584 -0.120 0.000 1.118 137 A CA -0.784 51.208 52.037 -0.075 0.000 0.783 137 A CB 1.114 20.073 19.000 -0.068 0.000 1.236 137 A HN 1.521 nan 8.150 nan 0.000 0.457 138 A N 1.241 124.004 122.820 -0.095 0.000 2.324 138 A HA 0.812 5.131 4.320 -0.001 0.000 0.330 138 A C -0.588 176.928 177.584 -0.113 0.000 1.165 138 A CA -0.379 51.593 52.037 -0.109 0.000 0.813 138 A CB 0.478 19.454 19.000 -0.041 0.000 1.197 138 A HN 2.095 nan 8.150 nan 0.000 0.484 139 L N -0.457 120.665 121.223 -0.169 0.000 2.568 139 L HA 1.067 5.406 4.340 -0.001 0.000 0.257 139 L C -0.155 176.658 176.870 -0.095 0.000 1.024 139 L CA 0.169 54.937 54.840 -0.121 0.000 0.854 139 L CB 1.504 43.446 42.059 -0.195 0.000 1.460 139 L HN 1.452 nan 8.230 nan 0.000 0.409 140 G N -1.022 107.844 108.800 0.110 0.000 2.427 140 G HA2 0.544 4.503 3.960 -0.001 0.000 0.306 140 G HA3 0.544 4.503 3.960 -0.001 0.000 0.306 140 G C -1.991 173.182 174.900 0.455 0.000 1.280 140 G CA -0.252 45.059 45.100 0.352 0.000 0.837 140 G HN 0.830 nan 8.290 nan 0.000 0.482 141 c N -0.450 118.416 118.600 0.443 0.000 2.498 141 c HA 0.741 5.311 4.570 -0.001 0.000 0.316 141 c C -0.378 173.824 174.090 0.187 0.000 1.209 141 c CA -0.525 55.941 56.329 0.229 0.000 1.518 141 c CB 0.752 43.280 42.510 0.031 0.000 2.147 141 c HN 0.778 nan 8.230 nan 0.000 0.483 142 L N 4.303 125.624 121.223 0.163 0.000 2.282 142 L HA 0.691 5.031 4.340 -0.001 0.000 0.288 142 L C -0.594 176.326 176.870 0.084 0.000 1.033 142 L CA 0.210 55.150 54.840 0.167 0.000 0.807 142 L CB 1.199 43.404 42.059 0.243 0.000 1.209 142 L HN 0.508 nan 8.230 nan 0.000 0.423 143 V N 6.022 125.992 119.914 0.093 0.000 2.293 143 V HA 0.443 4.562 4.120 -0.001 0.000 0.275 143 V C -0.045 176.156 176.094 0.178 0.000 1.021 143 V CA -0.628 61.705 62.300 0.054 0.000 0.815 143 V CB 0.863 32.700 31.823 0.024 0.000 1.025 143 V HN 0.759 nan 8.190 nan 0.000 0.448 144 K N 3.274 123.745 120.400 0.118 0.000 2.316 144 K HA 0.460 4.780 4.320 -0.001 0.000 0.251 144 K C -0.959 175.743 176.600 0.170 0.000 0.934 144 K CA -0.514 55.877 56.287 0.173 0.000 0.802 144 K CB 1.293 33.929 32.500 0.227 0.000 1.171 144 K HN 0.615 nan 8.250 nan 0.000 0.426 145 D N 2.430 122.900 120.400 0.116 0.000 3.026 145 D HA -0.205 4.435 4.640 -0.001 0.000 0.248 145 D C -1.276 175.130 176.300 0.177 0.000 1.100 145 D CA 1.241 55.295 54.000 0.091 0.000 0.855 145 D CB -1.392 39.475 40.800 0.111 0.000 1.011 145 D HN 0.524 nan 8.370 nan 0.000 0.423 146 Y N -1.184 119.195 120.300 0.131 0.000 2.605 146 Y HA 0.833 5.382 4.550 -0.001 0.000 0.343 146 Y C -1.177 174.922 175.900 0.332 0.000 1.036 146 Y CA -1.841 56.357 58.100 0.162 0.000 1.065 146 Y CB 1.662 40.075 38.460 -0.077 0.000 1.288 146 Y HN 0.011 nan 8.280 nan 0.000 0.481 147 F N 3.019 123.248 119.950 0.466 0.000 2.669 147 F HA 0.664 5.191 4.527 -0.001 0.000 0.315 147 F C -3.180 172.906 175.800 0.477 0.000 1.109 147 F CA -1.697 56.551 58.000 0.413 0.000 1.028 147 F CB 2.273 41.377 39.000 0.175 0.000 1.287 147 F HN 0.485 nan 8.300 nan 0.000 0.452 148 P HA 0.280 nan 4.420 nan 0.000 0.325 148 P C -1.033 176.259 177.300 -0.013 0.000 1.298 148 P CA -0.257 62.422 63.100 -0.702 0.000 0.771 148 P CB 1.232 32.372 31.700 -0.933 0.000 1.389 149 E N 0.288 120.369 120.200 -0.197 0.000 2.408 149 E HA 0.212 4.561 4.350 -0.001 0.000 0.259 149 E C -1.822 174.749 176.600 -0.048 0.000 1.110 149 E CA -0.813 55.474 56.400 -0.188 0.000 0.929 149 E CB -0.216 29.253 29.700 -0.385 0.000 0.971 149 E HN 0.430 nan 8.360 nan 0.000 0.438 150 P HA 0.373 nan 4.420 nan 0.000 0.293 150 P C -1.272 175.947 177.300 -0.134 0.000 1.303 150 P CA -0.696 62.357 63.100 -0.079 0.000 0.972 150 P CB 2.008 33.671 31.700 -0.063 0.000 1.377 151 V N 0.281 120.037 119.914 -0.263 0.000 2.638 151 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 151 V C -0.568 175.404 176.094 -0.203 0.000 1.052 151 V CA -0.351 61.725 62.300 -0.373 0.000 0.885 151 V CB 1.916 33.209 31.823 -0.884 0.000 0.999 151 V HN 0.885 nan 8.190 nan 0.000 0.424 152 T N 3.314 117.783 114.554 -0.143 0.000 2.855 152 T HA 0.748 5.098 4.350 -0.001 0.000 0.281 152 T C -0.810 173.823 174.700 -0.111 0.000 1.007 152 T CA -0.653 61.392 62.100 -0.092 0.000 1.009 152 T CB 1.571 70.406 68.868 -0.055 0.000 0.983 152 T HN 1.222 nan 8.240 nan 0.000 0.455 153 V N 2.637 122.497 119.914 -0.091 0.000 2.569 153 V HA 0.762 4.881 4.120 -0.001 0.000 0.301 153 V C -0.544 175.480 176.094 -0.117 0.000 1.044 153 V CA -0.115 62.099 62.300 -0.143 0.000 0.874 153 V CB 1.529 33.255 31.823 -0.161 0.000 1.002 153 V HN 1.417 nan 8.190 nan 0.000 0.424 154 S N 5.037 120.638 115.700 -0.165 0.000 2.638 154 S HA 0.842 5.312 4.470 -0.001 0.000 0.302 154 S C -1.286 173.202 174.600 -0.186 0.000 1.096 154 S CA -0.769 57.396 58.200 -0.058 0.000 0.953 154 S CB 1.700 64.899 63.200 -0.001 0.000 1.107 154 S HN 0.781 nan 8.310 nan 0.000 0.503 155 W N 0.642 121.949 121.300 0.012 0.000 2.606 155 W HA 0.549 5.208 4.660 -0.001 0.000 0.332 155 W C 0.253 176.793 176.519 0.035 0.000 1.052 155 W CA -0.421 56.945 57.345 0.034 0.000 1.223 155 W CB 0.325 29.815 29.460 0.050 0.000 1.383 155 W HN 0.924 nan 8.180 nan 0.000 0.524 156 N N 2.518 121.368 118.700 0.251 0.000 2.686 156 N HA -0.259 4.481 4.740 -0.001 0.000 0.261 156 N C 0.026 175.588 175.510 0.087 0.000 1.001 156 N CA 0.766 53.904 53.050 0.148 0.000 0.764 156 N CB -0.770 37.814 38.487 0.161 0.000 0.898 156 N HN 0.581 nan 8.380 nan 0.000 0.544 157 S N -1.599 114.128 115.700 0.045 0.000 3.477 157 S HA -0.232 4.238 4.470 -0.001 0.000 0.357 157 S C 1.444 176.065 174.600 0.035 0.000 1.083 157 S CA 1.578 59.791 58.200 0.021 0.000 1.042 157 S CB -1.514 61.694 63.200 0.013 0.000 0.911 157 S HN 1.216 nan 8.310 nan 0.000 0.490 158 G N -0.577 108.261 108.800 0.063 0.000 2.176 158 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.253 158 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.253 158 G C 0.865 175.804 174.900 0.065 0.000 0.979 158 G CA 0.883 46.021 45.100 0.064 0.000 0.641 158 G HN 1.640 nan 8.290 nan 0.000 0.530 159 A N -0.980 121.881 122.820 0.069 0.000 2.014 159 A HA 0.535 4.855 4.320 -0.001 0.000 0.218 159 A C 1.208 178.832 177.584 0.066 0.000 1.163 159 A CA 1.702 53.772 52.037 0.055 0.000 0.652 159 A CB 0.053 19.081 19.000 0.046 0.000 0.808 159 A HN 1.328 nan 8.150 nan 0.000 0.449 160 L N 0.625 121.912 121.223 0.108 0.000 2.287 160 L HA 0.539 4.878 4.340 -0.001 0.000 0.287 160 L C 0.683 177.610 176.870 0.094 0.000 1.022 160 L CA 1.014 55.916 54.840 0.104 0.000 0.814 160 L CB 1.621 43.778 42.059 0.162 0.000 1.217 160 L HN 0.230 nan 8.230 nan 0.000 0.420 161 T N -1.511 113.062 114.554 0.032 0.000 3.186 161 T HA 0.281 4.630 4.350 -0.001 0.000 0.292 161 T C 0.436 175.108 174.700 -0.046 0.000 0.915 161 T CA -0.086 62.022 62.100 0.014 0.000 0.902 161 T CB -0.108 68.773 68.868 0.023 0.000 1.192 161 T HN 0.413 nan 8.240 nan 0.000 0.563 162 S N 1.016 116.675 115.700 -0.069 0.000 2.480 162 S HA 0.598 5.068 4.470 -0.001 0.000 0.286 162 S C 1.288 175.780 174.600 -0.180 0.000 1.180 162 S CA 0.229 58.366 58.200 -0.104 0.000 1.075 162 S CB 0.938 64.096 63.200 -0.071 0.000 0.996 162 S HN 1.064 nan 8.310 nan 0.000 0.487 163 G N 1.784 110.435 108.800 -0.248 0.000 2.176 163 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.253 163 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.253 163 G C 0.043 174.625 174.900 -0.529 0.000 0.979 163 G CA -0.065 44.815 45.100 -0.367 0.000 0.641 163 G HN 0.686 nan 8.290 nan 0.000 0.530 164 V N 0.909 120.568 119.914 -0.425 0.000 2.498 164 V HA 0.523 4.643 4.120 -0.001 0.000 0.279 164 V C 0.288 176.172 176.094 -0.349 0.000 1.048 164 V CA -0.188 61.898 62.300 -0.357 0.000 0.967 164 V CB 1.143 32.878 31.823 -0.147 0.000 0.988 164 V HN 0.414 nan 8.190 nan 0.000 0.473 165 H N 1.754 120.731 119.070 -0.156 0.000 2.906 165 H HA 0.385 4.940 4.556 -0.001 0.000 0.324 165 H C -0.434 174.722 175.328 -0.286 0.000 0.973 165 H CA -0.479 55.398 56.048 -0.285 0.000 1.321 165 H CB 1.534 31.042 29.762 -0.423 0.000 1.535 165 H HN 0.582 nan 8.280 nan 0.000 0.518 166 T N 4.688 119.189 114.554 -0.089 0.000 2.770 166 T HA 0.200 4.549 4.350 -0.001 0.000 0.297 166 T C -0.132 174.511 174.700 -0.095 0.000 0.997 166 T CA -0.564 61.532 62.100 -0.008 0.000 0.949 166 T CB -0.130 68.778 68.868 0.067 0.000 0.941 166 T HN 0.227 nan 8.240 nan 0.000 0.457 167 F N 4.219 124.229 119.950 0.100 0.000 2.459 167 F HA 0.318 4.845 4.527 -0.001 0.000 0.346 167 F C -1.498 174.337 175.800 0.058 0.000 1.128 167 F CA -1.953 56.087 58.000 0.066 0.000 1.268 167 F CB -0.080 38.959 39.000 0.064 0.000 1.161 167 F HN 0.355 nan 8.300 nan 0.000 0.583 168 P HA 0.152 nan 4.420 nan 0.000 0.269 168 P C -0.989 176.402 177.300 0.152 0.000 1.215 168 P CA -0.257 62.929 63.100 0.143 0.000 0.780 168 P CB 0.501 32.270 31.700 0.115 0.000 0.898 169 A N 2.231 125.114 122.820 0.105 0.000 2.445 169 A HA 0.366 4.685 4.320 -0.001 0.000 0.242 169 A C -0.270 177.393 177.584 0.132 0.000 1.075 169 A CA -0.014 52.094 52.037 0.118 0.000 0.777 169 A CB 0.001 19.022 19.000 0.036 0.000 1.013 169 A HN 0.369 nan 8.150 nan 0.000 0.493 170 V N 2.889 122.894 119.914 0.152 0.000 2.495 170 V HA 0.311 4.431 4.120 -0.001 0.000 0.298 170 V C -0.515 175.678 176.094 0.166 0.000 1.031 170 V CA -0.633 61.749 62.300 0.137 0.000 0.871 170 V CB 1.478 33.346 31.823 0.074 0.000 0.988 170 V HN 0.792 nan 8.190 nan 0.000 0.432 171 L N 5.822 127.134 121.223 0.148 0.000 2.283 171 L HA 0.429 4.769 4.340 -0.001 0.000 0.287 171 L C 0.411 177.244 176.870 -0.061 0.000 1.073 171 L CA 0.401 55.226 54.840 -0.025 0.000 0.822 171 L CB 0.718 42.732 42.059 -0.075 0.000 1.186 171 L HN 0.743 nan 8.230 nan 0.000 0.436 172 Q N 2.048 121.792 119.800 -0.094 0.000 2.526 172 Q HA 0.174 4.514 4.340 -0.001 0.000 0.207 172 Q C 1.299 177.253 176.000 -0.078 0.000 1.078 172 Q CA 0.327 56.092 55.803 -0.064 0.000 1.041 172 Q CB 0.320 29.026 28.738 -0.054 0.000 1.228 172 Q HN 0.796 nan 8.270 nan 0.000 0.603 173 S N -0.393 115.274 115.700 -0.054 0.000 2.383 173 S HA -0.188 4.282 4.470 -0.001 0.000 0.227 173 S C 1.970 176.529 174.600 -0.068 0.000 1.026 173 S CA 1.246 59.415 58.200 -0.052 0.000 0.981 173 S CB -0.567 62.612 63.200 -0.035 0.000 0.818 173 S HN 0.694 nan 8.310 nan 0.000 0.472 174 S N 1.240 116.899 115.700 -0.068 0.000 2.465 174 S HA 0.179 4.649 4.470 -0.001 0.000 0.241 174 S C 1.793 176.322 174.600 -0.118 0.000 1.000 174 S CA 1.141 59.295 58.200 -0.076 0.000 0.964 174 S CB -1.219 61.945 63.200 -0.058 0.000 0.763 174 S HN 1.692 nan 8.310 nan 0.000 0.512 175 G N 0.110 108.822 108.800 -0.147 0.000 2.175 175 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.244 175 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.244 175 G C -0.108 174.636 174.900 -0.260 0.000 0.982 175 G CA 0.197 45.174 45.100 -0.205 0.000 0.641 175 G HN 0.550 nan 8.290 nan 0.000 0.527 176 L N 0.065 121.161 121.223 -0.212 0.000 2.334 176 L HA 0.661 5.000 4.340 -0.001 0.000 0.275 176 L C 0.372 177.055 176.870 -0.312 0.000 1.036 176 L CA -1.458 53.273 54.840 -0.182 0.000 0.807 176 L CB 0.913 42.927 42.059 -0.075 0.000 1.231 176 L HN 0.068 nan 8.230 nan 0.000 0.438 177 Y N 0.594 120.694 120.300 -0.334 0.000 2.310 177 Y HA 0.361 4.910 4.550 -0.001 0.000 0.326 177 Y C 0.571 176.064 175.900 -0.678 0.000 1.151 177 Y CA 0.060 57.831 58.100 -0.547 0.000 1.195 177 Y CB 1.765 39.753 38.460 -0.787 0.000 1.210 177 Y HN 0.469 nan 8.280 nan 0.000 0.483 178 S N 3.496 119.128 115.700 -0.114 0.000 2.638 178 S HA 0.886 5.356 4.470 -0.001 0.000 0.302 178 S C -1.436 173.257 174.600 0.155 0.000 1.096 178 S CA -0.613 57.605 58.200 0.030 0.000 0.953 178 S CB 1.090 64.321 63.200 0.053 0.000 1.107 178 S HN 0.729 nan 8.310 nan 0.000 0.503 179 L N 1.696 123.052 121.223 0.222 0.000 2.866 179 L HA 0.702 5.042 4.340 -0.001 0.000 0.262 179 L C -1.647 175.346 176.870 0.204 0.000 0.986 179 L CA -0.325 54.650 54.840 0.224 0.000 0.925 179 L CB 1.534 43.762 42.059 0.282 0.000 1.484 179 L HN 0.873 nan 8.230 nan 0.000 0.414 180 S N 0.836 116.679 115.700 0.239 0.000 2.588 180 S HA 0.808 5.277 4.470 -0.001 0.000 0.275 180 S C -1.049 173.767 174.600 0.359 0.000 1.130 180 S CA -0.664 57.694 58.200 0.264 0.000 0.855 180 S CB 1.811 65.149 63.200 0.230 0.000 1.116 180 S HN 0.738 nan 8.310 nan 0.000 0.472 181 S N 0.733 116.648 115.700 0.357 0.000 2.733 181 S HA 0.659 5.129 4.470 -0.001 0.000 0.294 181 S C -0.533 174.360 174.600 0.488 0.000 1.149 181 S CA -0.424 58.025 58.200 0.414 0.000 1.034 181 S CB 0.499 63.945 63.200 0.410 0.000 1.015 181 S HN 1.529 nan 8.310 nan 0.000 0.486 182 V N 2.682 122.779 119.914 0.306 0.000 3.177 182 V HA 1.029 5.148 4.120 -0.001 0.000 0.319 182 V C -0.521 175.446 176.094 -0.211 0.000 1.125 182 V CA -0.619 61.743 62.300 0.105 0.000 1.029 182 V CB 1.643 33.571 31.823 0.176 0.000 1.119 182 V HN 0.835 nan 8.190 nan 0.000 0.452 183 V N 1.505 121.183 119.914 -0.394 0.000 2.852 183 V HA 0.663 4.783 4.120 -0.001 0.000 0.300 183 V C -0.296 175.546 176.094 -0.422 0.000 1.205 183 V CA 0.521 62.497 62.300 -0.540 0.000 0.940 183 V CB 2.293 33.555 31.823 -0.934 0.000 1.047 183 V HN 1.556 nan 8.190 nan 0.000 0.429 184 T N 4.095 118.452 114.554 -0.328 0.000 2.837 184 T HA 0.824 5.173 4.350 -0.001 0.000 0.285 184 T C -0.269 174.284 174.700 -0.244 0.000 0.984 184 T CA 0.003 61.961 62.100 -0.238 0.000 1.049 184 T CB 1.321 70.097 68.868 -0.152 0.000 0.947 184 T HN 1.820 nan 8.240 nan 0.000 0.472 185 V N -0.692 119.089 119.914 -0.221 0.000 3.181 185 V HA 0.800 4.919 4.120 -0.001 0.000 0.308 185 V C -3.284 172.759 176.094 -0.084 0.000 1.214 185 V CA -3.267 58.936 62.300 -0.162 0.000 1.053 185 V CB 1.470 33.154 31.823 -0.231 0.000 1.069 185 V HN 0.632 nan 8.190 nan 0.000 0.441 186 P HA 0.287 nan 4.420 nan 0.000 0.267 186 P C 0.752 178.054 177.300 0.004 0.000 1.205 186 P CA 0.384 63.480 63.100 -0.008 0.000 0.765 186 P CB 1.015 32.722 31.700 0.012 0.000 0.828 187 S N 2.119 117.817 115.700 -0.004 0.000 2.359 187 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 187 S C 1.906 176.521 174.600 0.026 0.000 1.035 187 S CA 2.011 60.214 58.200 0.004 0.000 1.018 187 S CB -0.993 62.207 63.200 0.000 0.000 0.876 187 S HN 0.687 nan 8.310 nan 0.000 0.448 188 S N 2.078 117.791 115.700 0.023 0.000 2.462 188 S HA -0.142 4.328 4.470 -0.001 0.000 0.243 188 S C 1.735 176.360 174.600 0.042 0.000 1.003 188 S CA 1.316 59.532 58.200 0.027 0.000 0.970 188 S CB -0.688 62.523 63.200 0.019 0.000 0.762 188 S HN 0.654 nan 8.310 nan 0.000 0.510 189 S N 0.936 116.676 115.700 0.067 0.000 2.524 189 S HA 0.277 4.746 4.470 -0.001 0.000 0.216 189 S C 1.636 176.315 174.600 0.131 0.000 0.987 189 S CA -0.240 58.014 58.200 0.089 0.000 0.909 189 S CB -0.411 62.864 63.200 0.125 0.000 0.781 189 S HN 0.332 nan 8.310 nan 0.000 0.521 190 L N 1.903 123.213 121.223 0.146 0.000 2.189 190 L HA -0.018 4.321 4.340 -0.001 0.000 0.214 190 L C 2.349 179.283 176.870 0.106 0.000 1.097 190 L CA 1.960 56.901 54.840 0.169 0.000 0.764 190 L CB -1.791 40.330 42.059 0.105 0.000 0.900 190 L HN 0.613 nan 8.230 nan 0.000 0.436 191 G N -2.080 106.759 108.800 0.064 0.000 3.042 191 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.212 191 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.212 191 G C 1.382 176.294 174.900 0.021 0.000 1.166 191 G CA 0.912 46.036 45.100 0.040 0.000 0.767 191 G HN 0.486 nan 8.290 nan 0.000 0.546 192 T N -3.099 111.461 114.554 0.010 0.000 3.115 192 T HA 0.214 4.563 4.350 -0.001 0.000 0.256 192 T C 0.824 175.488 174.700 -0.061 0.000 0.970 192 T CA -0.095 61.995 62.100 -0.017 0.000 1.010 192 T CB 0.142 69.003 68.868 -0.012 0.000 1.151 192 T HN 0.121 nan 8.240 nan 0.000 0.479 193 Q N 3.557 123.294 119.800 -0.105 0.000 2.261 193 Q HA 0.482 4.822 4.340 -0.001 0.000 0.252 193 Q C -0.340 175.403 176.000 -0.429 0.000 0.915 193 Q CA -0.142 55.498 55.803 -0.272 0.000 0.915 193 Q CB 1.076 29.606 28.738 -0.346 0.000 1.204 193 Q HN 0.516 nan 8.270 nan 0.000 0.421 194 T N 1.842 116.162 114.554 -0.390 0.000 2.795 194 T HA 0.515 4.864 4.350 -0.001 0.000 0.282 194 T C -0.874 173.598 174.700 -0.380 0.000 0.980 194 T CA -0.494 61.438 62.100 -0.280 0.000 1.012 194 T CB 0.305 69.114 68.868 -0.099 0.000 0.936 194 T HN 0.436 nan 8.240 nan 0.000 0.457 195 Y N 2.848 123.218 120.300 0.116 0.000 2.331 195 Y HA 0.637 5.187 4.550 -0.001 0.000 0.338 195 Y C 0.208 176.269 175.900 0.268 0.000 0.976 195 Y CA -1.414 56.812 58.100 0.210 0.000 1.137 195 Y CB 1.189 39.762 38.460 0.188 0.000 1.172 195 Y HN 0.598 nan 8.280 nan 0.000 0.478 196 I N 3.962 124.767 120.570 0.391 0.000 2.498 196 I HA 0.402 4.571 4.170 -0.001 0.000 0.290 196 I C -0.768 175.352 176.117 0.004 0.000 1.032 196 I CA -0.924 60.481 61.300 0.176 0.000 1.073 196 I CB 1.486 39.528 38.000 0.069 0.000 1.251 196 I HN 0.694 nan 8.210 nan 0.000 0.426 197 c N 4.310 122.670 118.600 -0.400 0.000 2.329 197 c HA 0.587 5.157 4.570 -0.001 0.000 0.329 197 c C -0.481 173.300 174.090 -0.514 0.000 1.275 197 c CA -0.770 54.951 56.329 -1.013 0.000 1.726 197 c CB 0.479 41.958 42.510 -1.717 0.000 2.291 197 c HN 0.690 nan 8.230 nan 0.000 0.514 198 N N 3.058 121.496 118.700 -0.436 0.000 2.425 198 N HA 0.490 5.229 4.740 -0.001 0.000 0.268 198 N C -0.914 174.445 175.510 -0.253 0.000 0.991 198 N CA -0.235 52.664 53.050 -0.252 0.000 0.931 198 N CB 1.994 40.385 38.487 -0.160 0.000 1.130 198 N HN 0.664 nan 8.380 nan 0.000 0.493 199 V N 2.347 122.138 119.914 -0.206 0.000 2.459 199 V HA 0.377 4.496 4.120 -0.001 0.000 0.295 199 V C 0.128 176.142 176.094 -0.132 0.000 1.029 199 V CA -0.843 61.345 62.300 -0.187 0.000 0.874 199 V CB 1.739 33.442 31.823 -0.200 0.000 0.985 199 V HN 0.615 nan 8.190 nan 0.000 0.438 200 N N 1.961 120.589 118.700 -0.119 0.000 2.314 200 N HA 0.405 5.144 4.740 -0.001 0.000 0.294 200 N C -1.330 174.160 175.510 -0.034 0.000 1.029 200 N CA -0.454 52.556 53.050 -0.067 0.000 0.845 200 N CB 1.821 40.275 38.487 -0.055 0.000 1.321 200 N HN 0.915 nan 8.380 nan 0.000 0.481 201 H N 2.378 121.369 119.070 -0.132 0.000 2.569 201 H HA 0.072 4.627 4.556 -0.001 0.000 0.247 201 H C 0.575 175.859 175.328 -0.074 0.000 1.346 201 H CA -0.435 55.530 56.048 -0.138 0.000 1.502 201 H CB 0.908 30.576 29.762 -0.156 0.000 1.512 201 H HN 0.460 nan 8.280 nan 0.000 0.502 202 K N 3.502 123.902 120.400 -0.001 0.000 2.044 202 K HA -0.069 4.251 4.320 -0.001 0.000 0.210 202 K C -1.167 175.341 176.600 -0.154 0.000 1.049 202 K CA 1.516 57.764 56.287 -0.064 0.000 0.927 202 K CB -0.851 31.638 32.500 -0.020 0.000 0.713 202 K HN 0.448 nan 8.250 nan 0.000 0.443 203 P HA -0.159 nan 4.420 nan 0.000 0.218 203 P C 0.453 177.590 177.300 -0.273 0.000 1.147 203 P CA 1.922 64.885 63.100 -0.228 0.000 0.827 203 P CB -0.037 31.545 31.700 -0.196 0.000 0.778 204 S N -3.639 111.795 115.700 -0.442 0.000 2.650 204 S HA 0.193 4.662 4.470 -0.001 0.000 0.240 204 S C 0.212 174.724 174.600 -0.147 0.000 1.007 204 S CA -0.500 57.549 58.200 -0.252 0.000 0.984 204 S CB -1.258 61.788 63.200 -0.258 0.000 0.910 204 S HN 0.106 nan 8.310 nan 0.000 0.509 205 N N 1.120 119.739 118.700 -0.134 0.000 2.714 205 N HA -0.133 4.606 4.740 -0.001 0.000 0.253 205 N C -1.029 174.450 175.510 -0.052 0.000 1.024 205 N CA 0.917 53.924 53.050 -0.071 0.000 0.726 205 N CB -1.538 36.921 38.487 -0.047 0.000 0.908 205 N HN 0.440 nan 8.380 nan 0.000 0.542 206 T N 0.726 115.250 114.554 -0.050 0.000 2.856 206 T HA 0.507 4.856 4.350 -0.001 0.000 0.283 206 T C -0.041 174.649 174.700 -0.017 0.000 1.008 206 T CA -0.618 61.471 62.100 -0.018 0.000 0.997 206 T CB 2.385 71.263 68.868 0.018 0.000 0.992 206 T HN 0.213 nan 8.240 nan 0.000 0.454 207 K N 2.577 122.961 120.400 -0.026 0.000 2.601 207 K HA 0.618 4.938 4.320 -0.001 0.000 0.249 207 K C -1.879 174.693 176.600 -0.048 0.000 0.966 207 K CA -0.566 55.697 56.287 -0.040 0.000 0.827 207 K CB 1.342 33.821 32.500 -0.036 0.000 1.178 207 K HN 0.399 nan 8.250 nan 0.000 0.437 208 V N 2.918 122.790 119.914 -0.069 0.000 2.656 208 V HA 0.377 4.496 4.120 -0.001 0.000 0.307 208 V C -1.159 174.877 176.094 -0.097 0.000 1.051 208 V CA -0.831 61.423 62.300 -0.077 0.000 0.893 208 V CB 2.079 33.847 31.823 -0.091 0.000 0.999 208 V HN 0.820 nan 8.190 nan 0.000 0.426 209 D N 2.663 123.016 120.400 -0.078 0.000 2.502 209 D HA 0.657 5.297 4.640 -0.001 0.000 0.249 209 D C -0.707 175.553 176.300 -0.067 0.000 1.092 209 D CA -0.490 53.459 54.000 -0.084 0.000 0.839 209 D CB 1.918 42.685 40.800 -0.055 0.000 1.264 209 D HN 0.343 nan 8.370 nan 0.000 0.511 210 K N 1.421 121.771 120.400 -0.084 0.000 2.426 210 K HA 0.358 4.677 4.320 -0.001 0.000 0.254 210 K C -1.120 175.487 176.600 0.011 0.000 0.936 210 K CA -0.858 55.407 56.287 -0.036 0.000 0.801 210 K CB 1.394 33.866 32.500 -0.047 0.000 1.139 210 K HN 0.176 nan 8.250 nan 0.000 0.424 211 K N 4.798 125.229 120.400 0.051 0.000 2.234 211 K HA 0.331 4.650 4.320 -0.001 0.000 0.282 211 K C -0.616 176.066 176.600 0.137 0.000 1.039 211 K CA -0.572 55.774 56.287 0.098 0.000 0.928 211 K CB 0.587 33.131 32.500 0.074 0.000 1.039 211 K HN 0.462 nan 8.250 nan 0.000 0.470 212 I N 6.146 126.843 120.570 0.211 0.000 2.330 212 I HA 0.186 4.355 4.170 -0.001 0.000 0.286 212 I C -0.157 176.080 176.117 0.199 0.000 1.025 212 I CA -0.837 60.594 61.300 0.218 0.000 1.197 212 I CB 0.683 38.861 38.000 0.296 0.000 1.358 212 I HN 0.315 nan 8.210 nan 0.000 0.467 213 V N 5.381 125.380 119.914 0.142 0.000 2.732 213 V HA 0.592 4.712 4.120 -0.001 0.000 0.310 213 V C -2.408 173.746 176.094 0.101 0.000 1.053 213 V CA -2.435 59.936 62.300 0.119 0.000 0.957 213 V CB 1.373 33.248 31.823 0.086 0.000 1.018 213 V HN 0.479 nan 8.190 nan 0.000 0.452 214 P HA 0.159 nan 4.420 nan 0.000 0.263 214 P C -0.405 176.928 177.300 0.055 0.000 1.195 214 P CA 0.008 63.148 63.100 0.067 0.000 0.762 214 P CB 0.353 32.089 31.700 0.060 0.000 0.799 215 K N 2.108 122.537 120.400 0.049 0.000 2.326 215 K HA 0.341 4.661 4.320 -0.001 0.000 0.275 215 K C 0.010 176.630 176.600 0.032 0.000 1.018 215 K CA 0.104 56.416 56.287 0.041 0.000 0.962 215 K CB 0.359 32.882 32.500 0.038 0.000 0.953 215 K HN 0.442 nan 8.250 nan 0.000 0.475 216 S N 0.000 115.717 115.700 0.029 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 216 S CA 0.000 58.214 58.200 0.023 0.000 1.107 216 S CB 0.000 63.214 63.200 0.023 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517