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 3oaq_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.067 52.037 0.049 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 R N -0.538 119.998 120.500 0.061 0.000 2.873 2 R HA 0.074 4.414 4.340 -0.000 0.000 0.267 2 R C 0.893 177.254 176.300 0.102 0.000 1.009 2 R CA 0.653 56.803 56.100 0.085 0.000 1.152 2 R CB -0.225 30.111 30.300 0.060 0.000 1.047 2 R HN 0.833 nan 8.270 nan 0.000 0.470 3 Y N 0.995 121.309 120.300 0.023 0.000 2.184 3 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 3 Y C 1.426 177.335 175.900 0.015 0.000 1.129 3 Y CA 1.596 59.706 58.100 0.018 0.000 1.144 3 Y CB 0.042 38.511 38.460 0.014 0.000 0.995 3 Y HN 0.552 nan 8.280 nan 0.000 0.513 4 L N -1.200 119.811 121.223 -0.353 0.000 5.134 4 L HA -0.259 4.081 4.340 -0.000 0.000 0.407 4 L C 1.202 177.748 176.870 -0.541 0.000 0.869 4 L CA 1.200 55.826 54.840 -0.358 0.000 1.827 4 L CB -1.961 39.965 42.059 -0.222 0.000 1.501 4 L HN 0.530 nan 8.230 nan 0.000 0.610 5 G N -1.236 106.802 108.800 -1.269 0.000 2.508 5 G HA2 0.504 4.464 3.960 -0.000 0.000 0.278 5 G HA3 0.504 4.464 3.960 -0.000 0.000 0.278 5 G C -2.340 172.471 174.900 -0.148 0.000 1.389 5 G CA -0.555 44.108 45.100 -0.729 0.000 1.050 5 G HN 0.103 nan 8.290 nan 0.000 0.522 6 P HA 0.133 nan 4.420 nan 0.000 0.264 6 P C 0.543 178.001 177.300 0.264 0.000 1.229 6 P CA -0.015 63.176 63.100 0.152 0.000 0.780 6 P CB 0.689 32.455 31.700 0.110 0.000 0.808 7 K N 3.670 124.194 120.400 0.206 0.000 2.026 7 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 7 K C 1.479 178.120 176.600 0.068 0.000 1.048 7 K CA 0.985 57.370 56.287 0.163 0.000 0.929 7 K CB -0.640 31.930 32.500 0.116 0.000 0.713 7 K HN 0.197 nan 8.250 nan 0.000 0.439 8 L N 2.068 123.323 121.223 0.053 0.000 2.046 8 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 8 L C 2.633 179.510 176.870 0.012 0.000 1.077 8 L CA 1.763 56.616 54.840 0.021 0.000 0.747 8 L CB -1.053 41.016 42.059 0.017 0.000 0.896 8 L HN 0.368 nan 8.230 nan 0.000 0.432 9 K N 0.020 120.438 120.400 0.030 0.000 2.059 9 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 9 K C 2.242 178.838 176.600 -0.007 0.000 1.050 9 K CA 1.440 57.740 56.287 0.022 0.000 0.927 9 K CB -0.096 32.435 32.500 0.052 0.000 0.714 9 K HN 0.184 nan 8.250 nan 0.000 0.447 10 L N 0.166 121.368 121.223 -0.035 0.000 1.955 10 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 10 L C 2.623 179.453 176.870 -0.066 0.000 1.072 10 L CA 1.691 56.473 54.840 -0.097 0.000 0.755 10 L CB -0.685 41.252 42.059 -0.204 0.000 0.888 10 L HN 0.225 nan 8.230 nan 0.000 0.432 11 S N -0.920 114.750 115.700 -0.050 0.000 2.423 11 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 11 S C 2.099 176.682 174.600 -0.028 0.000 1.028 11 S CA 1.308 59.487 58.200 -0.034 0.000 1.000 11 S CB -0.194 62.990 63.200 -0.026 0.000 0.797 11 S HN 0.264 nan 8.310 nan 0.000 0.487 12 R N -0.075 120.412 120.500 -0.023 0.000 2.073 12 R HA -0.000 4.340 4.340 -0.000 0.000 0.229 12 R C 2.571 178.861 176.300 -0.017 0.000 1.120 12 R CA 1.403 57.494 56.100 -0.016 0.000 0.967 12 R CB -0.265 30.030 30.300 -0.008 0.000 0.862 12 R HN 0.237 nan 8.270 nan 0.000 0.436 13 R N 1.405 121.891 120.500 -0.023 0.000 2.062 13 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 13 R C 1.818 178.100 176.300 -0.029 0.000 1.128 13 R CA 1.456 57.542 56.100 -0.023 0.000 0.960 13 R CB -0.139 30.144 30.300 -0.028 0.000 0.855 13 R HN 0.084 nan 8.270 nan 0.000 0.432 14 E N -0.485 119.693 120.200 -0.038 0.000 2.265 14 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 14 E C 1.086 177.671 176.600 -0.025 0.000 0.996 14 E CA 1.198 57.575 56.400 -0.039 0.000 0.832 14 E CB -0.163 29.511 29.700 -0.043 0.000 0.756 14 E HN 0.634 nan 8.360 nan 0.000 0.491 15 G N 0.610 109.398 108.800 -0.019 0.000 2.141 15 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 15 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 15 G C 0.348 175.244 174.900 -0.008 0.000 0.984 15 G CA 0.515 45.607 45.100 -0.013 0.000 0.660 15 G HN 0.305 nan 8.290 nan 0.000 0.525 16 T N -0.749 113.802 114.554 -0.006 0.000 2.787 16 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 16 T C -1.028 173.668 174.700 -0.007 0.000 1.221 16 T CA -0.291 61.810 62.100 0.002 0.000 1.006 16 T CB 2.083 70.966 68.868 0.026 0.000 1.328 16 T HN 0.161 nan 8.240 nan 0.000 0.509 17 D N -0.024 120.364 120.400 -0.020 0.000 2.362 17 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 17 D C 0.136 176.464 176.300 0.046 0.000 1.132 17 D CA -0.159 53.801 54.000 -0.067 0.000 0.907 17 D CB 0.543 41.209 40.800 -0.223 0.000 1.195 17 D HN 0.425 nan 8.370 nan 0.000 0.429 18 L N 2.340 123.602 121.223 0.065 0.000 3.259 18 L HA 0.240 4.580 4.340 -0.000 0.000 0.292 18 L C -0.178 176.907 176.870 0.358 0.000 1.219 18 L CA -0.455 54.511 54.840 0.211 0.000 1.035 18 L CB 0.158 42.248 42.059 0.051 0.000 1.424 18 L HN 0.404 nan 8.230 nan 0.000 0.603 19 F N -0.237 119.680 119.950 -0.056 0.000 2.983 19 F HA -0.259 4.268 4.527 -0.000 0.000 0.288 19 F C 0.894 176.649 175.800 -0.074 0.000 0.980 19 F CA 0.390 58.363 58.000 -0.044 0.000 0.965 19 F CB -2.004 36.960 39.000 -0.059 0.000 0.967 19 F HN 0.037 nan 8.300 nan 0.000 0.800 20 L N -0.597 120.666 121.223 0.067 0.000 2.500 20 L HA 0.102 4.441 4.340 -0.000 0.000 0.219 20 L C 2.145 179.043 176.870 0.047 0.000 1.057 20 L CA 0.518 55.383 54.840 0.041 0.000 0.854 20 L CB -0.050 42.024 42.059 0.025 0.000 1.078 20 L HN 0.187 nan 8.230 nan 0.000 0.480 21 K N 0.416 120.835 120.400 0.033 0.000 2.498 21 K HA 0.145 4.465 4.320 -0.000 0.000 0.207 21 K C 1.155 177.779 176.600 0.040 0.000 1.033 21 K CA 0.047 56.354 56.287 0.033 0.000 1.138 21 K CB 0.465 32.974 32.500 0.015 0.000 0.860 21 K HN 0.029 nan 8.250 nan 0.000 0.490 22 S N 0.565 116.307 115.700 0.071 0.000 2.422 22 S HA -0.249 4.221 4.470 -0.000 0.000 0.241 22 S C 1.674 176.322 174.600 0.080 0.000 1.076 22 S CA 1.580 59.842 58.200 0.103 0.000 1.066 22 S CB -0.730 62.622 63.200 0.253 0.000 0.890 22 S HN 0.698 nan 8.310 nan 0.000 0.465 23 G N 1.452 110.301 108.800 0.081 0.000 3.725 23 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.331 23 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.331 23 G C 1.199 176.125 174.900 0.043 0.000 0.871 23 G CA 1.750 46.887 45.100 0.061 0.000 0.725 23 G HN 0.423 nan 8.290 nan 0.000 1.346 24 V N 1.664 121.594 119.914 0.026 0.000 2.251 24 V HA 0.139 4.259 4.120 -0.000 0.000 0.237 24 V C 1.892 177.990 176.094 0.006 0.000 1.040 24 V CA 2.651 64.960 62.300 0.015 0.000 1.005 24 V CB -0.616 31.213 31.823 0.010 0.000 0.645 24 V HN 0.898 nan 8.190 nan 0.000 0.458 25 R N -0.285 120.214 120.500 -0.002 0.000 2.917 25 R HA 0.904 5.244 4.340 -0.000 0.000 0.220 25 R C -0.170 176.115 176.300 -0.026 0.000 1.485 25 R CA 0.162 56.253 56.100 -0.015 0.000 1.037 25 R CB 0.753 31.041 30.300 -0.020 0.000 1.929 25 R HN 0.344 nan 8.270 nan 0.000 0.526 26 A N -1.134 121.655 122.820 -0.052 0.000 4.246 26 A HA 0.315 4.635 4.320 -0.000 0.000 0.085 26 A C -0.998 176.520 177.584 -0.110 0.000 1.338 26 A CA -0.332 51.657 52.037 -0.080 0.000 2.088 26 A CB -0.513 18.424 19.000 -0.106 0.000 2.420 26 A HN 0.771 nan 8.150 nan 0.000 1.073 27 I N 1.462 121.922 120.570 -0.183 0.000 7.063 27 I HA -0.328 3.842 4.170 -0.000 0.000 0.126 27 I C 0.594 176.643 176.117 -0.112 0.000 1.739 27 I CA 0.983 62.173 61.300 -0.184 0.000 2.259 27 I CB -2.241 35.668 38.000 -0.151 0.000 3.408 27 I HN 1.046 nan 8.210 nan 0.000 0.232 28 D N 0.993 121.332 120.400 -0.102 0.000 3.626 28 D HA -0.329 4.311 4.640 -0.000 0.000 0.161 28 D C 0.491 176.763 176.300 -0.048 0.000 0.951 28 D CA 1.717 55.679 54.000 -0.063 0.000 0.883 28 D CB -0.877 39.891 40.800 -0.053 0.000 0.444 28 D HN 0.677 nan 8.370 nan 0.000 0.396 29 T N -1.796 112.737 114.554 -0.036 0.000 0.541 29 T HA -0.071 4.279 4.350 -0.000 0.000 0.774 29 T C -0.035 174.651 174.700 -0.022 0.000 0.992 29 T CA 1.714 63.798 62.100 -0.027 0.000 4.077 29 T CB -0.569 68.282 68.868 -0.027 0.000 2.303 29 T HN 1.136 nan 8.240 nan 0.000 0.398 30 K N -1.471 118.919 120.400 -0.017 0.000 3.257 30 K HA -0.126 4.194 4.320 -0.000 0.000 0.270 30 K C 0.592 177.185 176.600 -0.011 0.000 0.984 30 K CA 1.309 57.588 56.287 -0.013 0.000 0.739 30 K CB -2.166 30.327 32.500 -0.013 0.000 1.351 30 K HN 1.423 nan 8.250 nan 0.000 0.463 31 C N -4.079 115.215 119.300 -0.010 0.000 5.257 31 C HA 0.316 4.776 4.460 -0.000 0.000 0.362 31 C C 0.184 175.169 174.990 -0.007 0.000 1.545 31 C CA 0.147 59.161 59.018 -0.008 0.000 2.006 31 C CB 0.255 27.989 27.740 -0.010 0.000 2.389 31 C HN 0.559 nan 8.230 nan 0.000 0.524 32 K N -0.362 120.033 120.400 -0.009 0.000 3.424 32 K HA -0.127 4.193 4.320 -0.000 0.000 0.297 32 K C -0.284 176.310 176.600 -0.009 0.000 1.365 32 K CA 0.912 57.194 56.287 -0.008 0.000 0.889 32 K CB -2.392 30.104 32.500 -0.006 0.000 1.455 32 K HN 1.034 nan 8.250 nan 0.000 0.483 33 I N 1.424 121.986 120.570 -0.012 0.000 3.398 33 I HA -0.177 3.993 4.170 -0.000 0.000 0.341 33 I C 1.228 177.339 176.117 -0.011 0.000 1.242 33 I CA 2.142 63.433 61.300 -0.014 0.000 1.442 33 I CB 0.029 38.017 38.000 -0.021 0.000 1.342 33 I HN 0.578 nan 8.210 nan 0.000 0.488 34 E N 3.556 123.751 120.200 -0.008 0.000 3.791 34 E HA -0.313 4.037 4.350 -0.000 0.000 0.159 34 E C 0.758 177.358 176.600 -0.001 0.000 0.972 34 E CA 1.704 58.100 56.400 -0.005 0.000 2.734 34 E CB -1.494 28.203 29.700 -0.006 0.000 1.524 34 E HN 0.728 nan 8.360 nan 0.000 0.614 35 Q N 0.643 120.443 119.800 -0.001 0.000 2.594 35 Q HA 0.315 4.655 4.340 -0.000 0.000 0.219 35 Q C -0.071 175.931 176.000 0.003 0.000 0.980 35 Q CA 0.931 56.734 55.803 0.002 0.000 0.962 35 Q CB 0.033 28.770 28.738 -0.001 0.000 0.987 35 Q HN 0.462 nan 8.270 nan 0.000 0.553 36 A N -0.372 122.450 122.820 0.003 0.000 2.778 36 A HA 0.253 4.573 4.320 -0.000 0.000 0.249 36 A C -2.420 175.168 177.584 0.007 0.000 1.317 36 A CA -0.755 51.285 52.037 0.004 0.000 1.170 36 A CB 0.306 19.304 19.000 -0.003 0.000 1.341 36 A HN -0.007 nan 8.150 nan 0.000 0.785 37 P HA 0.063 nan 4.420 nan 0.000 0.225 37 P C 1.163 178.474 177.300 0.018 0.000 1.148 37 P CA 2.108 65.215 63.100 0.011 0.000 0.779 37 P CB 0.506 32.212 31.700 0.010 0.000 0.780 38 G N -1.655 107.159 108.800 0.022 0.000 3.000 38 G HA2 0.066 4.026 3.960 -0.000 0.000 0.170 38 G HA3 0.066 4.026 3.960 -0.000 0.000 0.170 38 G C -0.074 174.830 174.900 0.006 0.000 1.160 38 G CA -0.007 45.108 45.100 0.024 0.000 0.945 38 G HN -0.084 nan 8.290 nan 0.000 0.593 39 Q N -0.657 119.143 119.800 -0.000 0.000 2.373 39 Q HA 0.077 4.417 4.340 -0.000 0.000 0.210 39 Q C 0.345 176.228 176.000 -0.194 0.000 0.913 39 Q CA 0.535 56.283 55.803 -0.091 0.000 0.911 39 Q CB 0.158 28.830 28.738 -0.109 0.000 1.040 39 Q HN 0.616 nan 8.270 nan 0.000 0.521 40 H N -0.558 118.514 119.070 0.004 0.000 2.524 40 H HA 0.223 4.779 4.556 -0.000 0.000 0.297 40 H C 1.097 176.426 175.328 0.002 0.000 1.115 40 H CA 0.349 56.399 56.048 0.003 0.000 1.027 40 H CB 0.486 30.250 29.762 0.004 0.000 1.591 40 H HN 0.325 nan 8.280 nan 0.000 0.543 41 G N 0.543 109.383 108.800 0.067 0.000 2.448 41 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 41 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 41 G C 1.594 176.517 174.900 0.038 0.000 1.127 41 G CA 0.660 45.787 45.100 0.045 0.000 0.766 41 G HN 0.422 nan 8.290 nan 0.000 0.552 42 A N -0.104 122.738 122.820 0.038 0.000 2.252 42 A HA 0.295 4.614 4.320 -0.000 0.000 0.207 42 A C 1.412 179.020 177.584 0.041 0.000 1.194 42 A CA -0.211 51.844 52.037 0.030 0.000 0.809 42 A CB -0.098 18.914 19.000 0.020 0.000 0.814 42 A HN 0.153 nan 8.150 nan 0.000 0.482 43 R N 0.749 121.284 120.500 0.058 0.000 2.594 43 R HA 0.091 4.431 4.340 -0.000 0.000 0.272 43 R C 0.102 176.418 176.300 0.027 0.000 1.074 43 R CA -0.049 56.079 56.100 0.048 0.000 1.105 43 R CB 0.491 30.823 30.300 0.053 0.000 1.008 43 R HN 0.327 nan 8.270 nan 0.000 0.472 44 K N 4.566 124.977 120.400 0.018 0.000 2.150 44 K HA 0.197 4.517 4.320 -0.000 0.000 0.261 44 K C -2.002 174.602 176.600 0.007 0.000 1.127 44 K CA -1.454 54.840 56.287 0.011 0.000 0.989 44 K CB 0.359 32.864 32.500 0.009 0.000 1.475 44 K HN 0.161 nan 8.250 nan 0.000 0.391 45 P HA 0.083 nan 4.420 nan 0.000 0.249 45 P C -1.083 176.218 177.300 0.002 0.000 1.737 45 P CA -0.186 62.915 63.100 0.003 0.000 1.128 45 P CB -0.008 31.694 31.700 0.004 0.000 1.942 46 R N 2.856 123.357 120.500 0.002 0.000 2.507 46 R HA 0.152 4.492 4.340 -0.000 0.000 0.341 46 R C 0.676 176.980 176.300 0.005 0.000 0.960 46 R CA 0.023 56.124 56.100 0.003 0.000 1.032 46 R CB -0.426 29.876 30.300 0.003 0.000 0.933 46 R HN 0.475 nan 8.270 nan 0.000 0.418 47 L N -0.263 120.963 121.223 0.006 0.000 2.330 47 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 47 L C 0.268 177.150 176.870 0.020 0.000 1.013 47 L CA -1.005 53.843 54.840 0.013 0.000 0.816 47 L CB 2.040 44.103 42.059 0.007 0.000 1.287 47 L HN 0.510 nan 8.230 nan 0.000 0.435 48 S N 0.296 116.022 115.700 0.044 0.000 2.584 48 S HA 0.003 4.473 4.470 -0.000 0.000 0.270 48 S C 0.789 175.421 174.600 0.053 0.000 1.346 48 S CA 0.171 58.407 58.200 0.060 0.000 1.018 48 S CB 0.995 64.254 63.200 0.099 0.000 0.899 48 S HN 0.925 nan 8.310 nan 0.000 0.542 49 D N 0.904 121.334 120.400 0.050 0.000 2.126 49 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 49 D C 1.653 177.971 176.300 0.031 0.000 1.001 49 D CA 2.263 56.281 54.000 0.029 0.000 0.841 49 D CB -0.608 40.213 40.800 0.036 0.000 0.949 49 D HN 0.848 nan 8.370 nan 0.000 0.446 50 Y N 0.800 121.085 120.300 -0.026 0.000 2.114 50 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 50 Y C 2.217 178.097 175.900 -0.034 0.000 1.165 50 Y CA 2.757 60.840 58.100 -0.028 0.000 1.148 50 Y CB -0.753 37.695 38.460 -0.019 0.000 0.972 50 Y HN -0.003 nan 8.280 nan 0.000 0.504 51 G N 0.462 109.273 108.800 0.019 0.000 2.545 51 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.217 51 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.217 51 G C 1.810 176.592 174.900 -0.196 0.000 1.218 51 G CA 2.390 47.434 45.100 -0.093 0.000 0.787 51 G HN 0.712 nan 8.290 nan 0.000 0.571 52 V N 0.073 119.917 119.914 -0.117 0.000 2.324 52 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 52 V C 2.470 178.460 176.094 -0.173 0.000 1.060 52 V CA 3.066 65.297 62.300 -0.116 0.000 1.042 52 V CB -0.650 31.126 31.823 -0.078 0.000 0.650 52 V HN 0.546 nan 8.190 nan 0.000 0.450 53 Q N -0.547 119.120 119.800 -0.221 0.000 2.167 53 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 53 Q C 2.234 178.040 176.000 -0.325 0.000 0.970 53 Q CA 2.010 57.663 55.803 -0.250 0.000 0.855 53 Q CB -0.137 28.464 28.738 -0.228 0.000 0.911 53 Q HN 0.837 nan 8.270 nan 0.000 0.438 54 L N 0.124 121.066 121.223 -0.469 0.000 1.961 54 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 54 L C 2.432 179.142 176.870 -0.266 0.000 1.075 54 L CA 1.422 55.999 54.840 -0.438 0.000 0.749 54 L CB -0.317 41.395 42.059 -0.578 0.000 0.890 54 L HN 0.165 nan 8.230 nan 0.000 0.433 55 R N 0.240 120.610 120.500 -0.216 0.000 2.153 55 R HA -0.287 4.053 4.340 -0.000 0.000 0.252 55 R C 2.028 178.251 176.300 -0.129 0.000 1.158 55 R CA 1.979 57.993 56.100 -0.143 0.000 0.975 55 R CB -0.530 29.705 30.300 -0.107 0.000 0.871 55 R HN 0.532 nan 8.270 nan 0.000 0.450 56 E N 0.378 120.496 120.200 -0.136 0.000 2.017 56 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 56 E C 1.669 178.208 176.600 -0.102 0.000 0.997 56 E CA 2.226 58.563 56.400 -0.104 0.000 0.804 56 E CB -0.177 29.458 29.700 -0.109 0.000 0.757 56 E HN 0.393 nan 8.360 nan 0.000 0.448 57 K N 0.203 120.516 120.400 -0.145 0.000 2.057 57 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 57 K C 2.249 178.705 176.600 -0.240 0.000 1.049 57 K CA 1.781 57.977 56.287 -0.150 0.000 0.931 57 K CB -0.585 31.778 32.500 -0.228 0.000 0.714 57 K HN 0.067 nan 8.250 nan 0.000 0.440 58 Q N 1.114 120.778 119.800 -0.227 0.000 2.135 58 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 58 Q C 2.023 177.914 176.000 -0.181 0.000 0.981 58 Q CA 1.879 57.546 55.803 -0.226 0.000 0.856 58 Q CB -0.145 28.494 28.738 -0.165 0.000 0.902 58 Q HN 0.495 nan 8.270 nan 0.000 0.425 59 K N -0.543 119.783 120.400 -0.122 0.000 1.978 59 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 59 K C 1.791 178.369 176.600 -0.036 0.000 1.049 59 K CA 1.948 58.193 56.287 -0.070 0.000 0.939 59 K CB -0.383 32.094 32.500 -0.038 0.000 0.721 59 K HN 0.193 nan 8.250 nan 0.000 0.441 60 V N 1.673 121.595 119.914 0.013 0.000 2.546 60 V HA -0.248 3.872 4.120 -0.000 0.000 0.254 60 V C 2.545 178.750 176.094 0.186 0.000 1.076 60 V CA 1.891 64.294 62.300 0.172 0.000 1.087 60 V CB -0.653 31.327 31.823 0.262 0.000 0.674 60 V HN 0.354 nan 8.190 nan 0.000 0.470 61 R N -0.420 120.002 120.500 -0.131 0.000 2.062 61 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 61 R C 2.561 178.833 176.300 -0.047 0.000 1.128 61 R CA 0.867 56.843 56.100 -0.207 0.000 0.960 61 R CB -0.209 29.785 30.300 -0.510 0.000 0.855 61 R HN 0.324 nan 8.270 nan 0.000 0.432 62 R N 0.660 121.103 120.500 -0.095 0.000 2.189 62 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 62 R C 1.928 178.188 176.300 -0.068 0.000 1.092 62 R CA 0.814 56.849 56.100 -0.109 0.000 0.989 62 R CB -0.604 29.602 30.300 -0.156 0.000 0.876 62 R HN 0.328 nan 8.270 nan 0.000 0.457 63 I N -0.812 119.736 120.570 -0.038 0.000 3.419 63 I HA -0.081 4.089 4.170 -0.000 0.000 0.286 63 I C 0.464 176.423 176.117 -0.263 0.000 1.268 63 I CA 0.692 61.913 61.300 -0.132 0.000 1.414 63 I CB 0.246 38.156 38.000 -0.150 0.000 1.074 63 I HN 0.028 nan 8.210 nan 0.000 0.457 64 Y N 0.086 120.365 120.300 -0.035 0.000 2.444 64 Y HA 0.341 4.891 4.550 -0.000 0.000 0.252 64 Y C 1.605 177.509 175.900 0.006 0.000 1.091 64 Y CA 0.537 58.626 58.100 -0.019 0.000 1.276 64 Y CB 0.998 39.470 38.460 0.020 0.000 1.170 64 Y HN 0.174 nan 8.280 nan 0.000 0.517 65 G N 0.841 109.721 108.800 0.134 0.000 2.132 65 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 65 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 65 G C -0.431 174.557 174.900 0.147 0.000 1.000 65 G CA 0.153 45.319 45.100 0.111 0.000 0.693 65 G HN 0.091 nan 8.290 nan 0.000 0.515 66 V N 0.982 121.003 119.914 0.179 0.000 2.532 66 V HA 0.682 4.802 4.120 -0.000 0.000 0.295 66 V C 1.000 177.188 176.094 0.157 0.000 1.041 66 V CA -0.787 61.648 62.300 0.225 0.000 0.926 66 V CB 1.879 33.931 31.823 0.381 0.000 0.992 66 V HN 0.306 nan 8.190 nan 0.000 0.457 67 L N 1.995 123.317 121.223 0.166 0.000 2.387 67 L HA 0.441 4.780 4.340 -0.000 0.000 0.266 67 L C 1.578 178.539 176.870 0.151 0.000 1.059 67 L CA -0.586 54.325 54.840 0.118 0.000 0.801 67 L CB 1.171 43.292 42.059 0.102 0.000 1.223 67 L HN 0.649 nan 8.230 nan 0.000 0.456 68 E N 0.856 121.119 120.200 0.105 0.000 2.035 68 E HA -0.292 4.057 4.350 -0.000 0.000 0.204 68 E C 1.933 178.627 176.600 0.156 0.000 1.025 68 E CA 1.686 58.166 56.400 0.133 0.000 0.835 68 E CB -0.073 29.675 29.700 0.080 0.000 0.764 68 E HN 0.438 nan 8.360 nan 0.000 0.457 69 R N 0.892 121.445 120.500 0.088 0.000 2.133 69 R HA -0.214 4.126 4.340 -0.000 0.000 0.245 69 R C 2.398 178.732 176.300 0.058 0.000 1.137 69 R CA 2.381 58.509 56.100 0.048 0.000 0.947 69 R CB -0.556 29.758 30.300 0.023 0.000 0.865 69 R HN 0.232 nan 8.270 nan 0.000 0.437 70 Q N -1.563 118.293 119.800 0.093 0.000 2.119 70 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 70 Q C 1.924 178.017 176.000 0.155 0.000 0.972 70 Q CA 1.655 57.489 55.803 0.051 0.000 0.847 70 Q CB -0.170 28.630 28.738 0.103 0.000 0.903 70 Q HN 0.399 nan 8.270 nan 0.000 0.433 71 F N 0.915 120.978 119.950 0.188 0.000 2.046 71 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 71 F C 2.289 178.248 175.800 0.264 0.000 1.123 71 F CA 1.389 59.575 58.000 0.310 0.000 1.199 71 F CB 0.036 39.182 39.000 0.243 0.000 0.972 71 F HN 0.004 nan 8.300 nan 0.000 0.474 72 R N 0.792 121.464 120.500 0.287 0.000 2.112 72 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 72 R C 1.884 178.197 176.300 0.021 0.000 1.137 72 R CA 1.972 58.086 56.100 0.024 0.000 0.944 72 R CB -1.876 28.348 30.300 -0.127 0.000 0.857 72 R HN 0.525 nan 8.270 nan 0.000 0.435 73 N N -0.171 118.508 118.700 -0.035 0.000 2.037 73 N HA -0.229 4.511 4.740 -0.000 0.000 0.196 73 N C 1.911 177.341 175.510 -0.134 0.000 1.034 73 N CA 1.743 54.720 53.050 -0.122 0.000 0.861 73 N CB -0.333 38.016 38.487 -0.229 0.000 1.039 73 N HN 0.218 nan 8.380 nan 0.000 0.427 74 Y N 0.358 120.608 120.300 -0.083 0.000 2.081 74 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 74 Y C 2.380 178.195 175.900 -0.142 0.000 1.163 74 Y CA 1.481 59.485 58.100 -0.159 0.000 1.135 74 Y CB -1.089 37.200 38.460 -0.285 0.000 0.970 74 Y HN 0.184 nan 8.280 nan 0.000 0.498 75 Y N 1.062 121.333 120.300 -0.049 0.000 2.053 75 Y HA -0.338 4.212 4.550 -0.000 0.000 0.277 75 Y C 2.371 178.265 175.900 -0.010 0.000 1.159 75 Y CA 2.124 60.218 58.100 -0.011 0.000 1.125 75 Y CB -0.447 38.100 38.460 0.144 0.000 0.969 75 Y HN -0.016 nan 8.280 nan 0.000 0.492 76 K N -0.340 120.187 120.400 0.212 0.000 2.032 76 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 76 K C 2.057 178.625 176.600 -0.053 0.000 1.048 76 K CA 1.785 58.133 56.287 0.103 0.000 0.927 76 K CB -0.307 32.238 32.500 0.076 0.000 0.712 76 K HN 0.305 nan 8.250 nan 0.000 0.441 77 E N 1.186 121.350 120.200 -0.060 0.000 2.033 77 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 77 E C 1.782 178.315 176.600 -0.112 0.000 1.011 77 E CA 1.972 58.327 56.400 -0.077 0.000 0.815 77 E CB -0.420 29.242 29.700 -0.063 0.000 0.755 77 E HN 0.258 nan 8.360 nan 0.000 0.451 78 A N 0.681 123.411 122.820 -0.149 0.000 1.958 78 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 78 A C 2.448 179.884 177.584 -0.246 0.000 1.178 78 A CA 2.876 54.789 52.037 -0.207 0.000 0.642 78 A CB -1.174 17.661 19.000 -0.275 0.000 0.816 78 A HN 0.457 nan 8.150 nan 0.000 0.453 79 A N -1.072 121.554 122.820 -0.323 0.000 1.970 79 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 79 A C 2.215 179.724 177.584 -0.126 0.000 1.170 79 A CA 1.356 53.235 52.037 -0.263 0.000 0.645 79 A CB -0.428 18.399 19.000 -0.288 0.000 0.816 79 A HN 0.555 nan 8.150 nan 0.000 0.447 80 R N -0.182 120.259 120.500 -0.098 0.000 2.070 80 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 80 R C 0.095 176.359 176.300 -0.061 0.000 1.138 80 R CA 0.674 56.737 56.100 -0.062 0.000 0.936 80 R CB -0.584 29.684 30.300 -0.053 0.000 0.839 80 R HN 0.467 nan 8.270 nan 0.000 0.429 81 L N 2.807 123.988 121.223 -0.070 0.000 2.525 81 L HA -0.013 4.327 4.340 -0.000 0.000 0.278 81 L C 0.636 177.471 176.870 -0.059 0.000 1.218 81 L CA 0.211 55.014 54.840 -0.061 0.000 0.878 81 L CB 0.140 42.159 42.059 -0.066 0.000 1.127 81 L HN 0.214 nan 8.230 nan 0.000 0.492 82 K N 2.241 122.614 120.400 -0.045 0.000 2.336 82 K HA 0.400 4.720 4.320 -0.000 0.000 0.262 82 K C 0.272 176.846 176.600 -0.044 0.000 0.992 82 K CA 0.629 56.892 56.287 -0.040 0.000 0.927 82 K CB 0.491 32.973 32.500 -0.029 0.000 0.956 82 K HN 0.819 nan 8.250 nan 0.000 0.495 83 G N 1.569 110.345 108.800 -0.040 0.000 2.629 83 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 83 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 83 G C -0.968 173.902 174.900 -0.050 0.000 1.232 83 G CA -0.460 44.615 45.100 -0.042 0.000 0.803 83 G HN 0.887 nan 8.290 nan 0.000 0.638 84 N N 0.664 119.338 118.700 -0.044 0.000 2.394 84 N HA 0.225 4.965 4.740 -0.000 0.000 0.282 84 N C 1.917 177.388 175.510 -0.065 0.000 1.351 84 N CA 1.331 54.356 53.050 -0.043 0.000 0.936 84 N CB 0.348 38.816 38.487 -0.031 0.000 1.274 84 N HN 0.672 nan 8.380 nan 0.000 0.489 85 T N 2.581 117.085 114.554 -0.084 0.000 2.635 85 T HA -0.280 4.070 4.350 -0.000 0.000 0.265 85 T C 1.821 176.440 174.700 -0.136 0.000 1.058 85 T CA 1.895 63.904 62.100 -0.150 0.000 1.162 85 T CB -1.026 67.727 68.868 -0.192 0.000 0.859 85 T HN 0.743 nan 8.240 nan 0.000 0.449 86 G N 1.856 110.617 108.800 -0.065 0.000 2.513 86 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 86 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 86 G C 1.460 176.327 174.900 -0.055 0.000 1.160 86 G CA 1.412 46.493 45.100 -0.032 0.000 0.767 86 G HN 0.801 nan 8.290 nan 0.000 0.571 87 E N 1.160 121.326 120.200 -0.057 0.000 2.072 87 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 87 E C 2.042 178.584 176.600 -0.097 0.000 0.982 87 E CA 1.251 57.611 56.400 -0.066 0.000 0.803 87 E CB -0.510 29.159 29.700 -0.051 0.000 0.755 87 E HN 0.513 nan 8.360 nan 0.000 0.453 88 N N 1.392 120.029 118.700 -0.105 0.000 2.512 88 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 88 N C 1.742 177.161 175.510 -0.152 0.000 1.073 88 N CA 0.574 53.553 53.050 -0.118 0.000 0.911 88 N CB -0.259 38.168 38.487 -0.100 0.000 0.964 88 N HN 0.173 nan 8.380 nan 0.000 0.447 89 L N 0.557 121.676 121.223 -0.173 0.000 2.017 89 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 89 L C 1.741 178.443 176.870 -0.280 0.000 1.073 89 L CA 1.467 56.173 54.840 -0.223 0.000 0.745 89 L CB -0.750 41.190 42.059 -0.198 0.000 0.894 89 L HN 0.197 nan 8.230 nan 0.000 0.432 90 L N -0.456 120.639 121.223 -0.212 0.000 2.017 90 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 90 L C 2.751 179.475 176.870 -0.243 0.000 1.073 90 L CA 1.231 55.935 54.840 -0.227 0.000 0.745 90 L CB -1.126 40.862 42.059 -0.118 0.000 0.894 90 L HN 0.397 nan 8.230 nan 0.000 0.432 91 A N 0.310 123.018 122.820 -0.186 0.000 1.869 91 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 91 A C 2.235 179.714 177.584 -0.175 0.000 1.203 91 A CA 1.786 53.725 52.037 -0.163 0.000 0.638 91 A CB -0.880 18.049 19.000 -0.120 0.000 0.831 91 A HN 0.286 nan 8.150 nan 0.000 0.450 92 L N -0.554 120.552 121.223 -0.194 0.000 1.990 92 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 92 L C 2.673 179.300 176.870 -0.404 0.000 1.072 92 L CA 1.906 56.623 54.840 -0.206 0.000 0.755 92 L CB -1.408 40.573 42.059 -0.131 0.000 0.889 92 L HN 0.454 nan 8.230 nan 0.000 0.432 93 L N -0.772 120.096 121.223 -0.592 0.000 2.042 93 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 93 L C 2.309 178.941 176.870 -0.397 0.000 1.076 93 L CA 1.313 55.679 54.840 -0.790 0.000 0.749 93 L CB -0.294 41.087 42.059 -1.130 0.000 0.893 93 L HN 0.265 nan 8.230 nan 0.000 0.432 94 E N -0.269 119.810 120.200 -0.202 0.000 2.481 94 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 94 E C 1.858 178.500 176.600 0.071 0.000 1.047 94 E CA 0.685 57.100 56.400 0.026 0.000 0.867 94 E CB 0.120 29.771 29.700 -0.082 0.000 0.858 94 E HN 0.362 nan 8.360 nan 0.000 0.513 95 G N 0.018 108.803 108.800 -0.024 0.000 2.494 95 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 95 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 95 G C 0.462 175.364 174.900 0.003 0.000 1.140 95 G CA -0.338 44.740 45.100 -0.035 0.000 0.801 95 G HN 0.092 nan 8.290 nan 0.000 0.536 96 R N 0.500 121.021 120.500 0.036 0.000 2.485 96 R HA 0.028 4.367 4.340 -0.000 0.000 0.304 96 R C 1.421 177.808 176.300 0.145 0.000 0.934 96 R CA -0.306 55.855 56.100 0.102 0.000 1.102 96 R CB 0.555 30.921 30.300 0.109 0.000 0.906 96 R HN 0.280 nan 8.270 nan 0.000 0.407 97 L N 4.133 125.449 121.223 0.155 0.000 2.081 97 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 97 L C 1.953 178.925 176.870 0.169 0.000 1.080 97 L CA 2.097 57.030 54.840 0.155 0.000 0.754 97 L CB -0.291 41.850 42.059 0.136 0.000 0.893 97 L HN 0.770 nan 8.230 nan 0.000 0.433 98 D N -0.927 119.569 120.400 0.160 0.000 2.182 98 D HA -0.306 4.334 4.640 -0.000 0.000 0.201 98 D C 1.710 178.131 176.300 0.202 0.000 0.986 98 D CA 1.928 56.024 54.000 0.160 0.000 0.847 98 D CB -0.672 40.210 40.800 0.136 0.000 0.942 98 D HN 0.580 nan 8.370 nan 0.000 0.467 99 N N 0.349 119.184 118.700 0.224 0.000 2.135 99 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 99 N C 1.170 176.883 175.510 0.339 0.000 1.027 99 N CA 0.903 54.118 53.050 0.275 0.000 0.849 99 N CB 0.129 38.800 38.487 0.308 0.000 1.002 99 N HN -0.049 nan 8.380 nan 0.000 0.425 100 V N 0.730 120.842 119.914 0.329 0.000 3.451 100 V HA 0.061 4.181 4.120 -0.000 0.000 0.332 100 V C 0.702 177.002 176.094 0.345 0.000 1.198 100 V CA 0.309 62.842 62.300 0.388 0.000 1.317 100 V CB -0.023 32.055 31.823 0.425 0.000 1.117 100 V HN 0.243 nan 8.190 nan 0.000 0.421 101 V N -1.483 118.628 119.914 0.328 0.000 3.305 101 V HA 0.042 4.162 4.120 -0.000 0.000 0.247 101 V C 1.482 177.766 176.094 0.317 0.000 1.426 101 V CA 0.319 62.846 62.300 0.379 0.000 1.162 101 V CB 0.157 32.158 31.823 0.296 0.000 0.961 101 V HN 0.587 nan 8.190 nan 0.000 0.449 102 Y N 1.463 121.852 120.300 0.149 0.000 2.337 102 Y HA 0.030 4.580 4.550 -0.000 0.000 0.293 102 Y C 2.146 178.065 175.900 0.032 0.000 1.123 102 Y CA 1.432 59.578 58.100 0.077 0.000 1.201 102 Y CB 0.139 38.634 38.460 0.059 0.000 1.011 102 Y HN 0.083 nan 8.280 nan 0.000 0.545 103 R N 0.246 120.835 120.500 0.149 0.000 2.328 103 R HA 0.133 4.473 4.340 -0.000 0.000 0.200 103 R C 0.684 176.916 176.300 -0.114 0.000 0.983 103 R CA 0.784 56.907 56.100 0.039 0.000 1.062 103 R CB -0.288 30.202 30.300 0.316 0.000 0.956 103 R HN 0.476 nan 8.270 nan 0.000 0.479 104 M N -2.422 117.075 119.600 -0.171 0.000 2.268 104 M HA 0.254 4.734 4.480 -0.000 0.000 0.355 104 M C 0.660 176.522 176.300 -0.730 0.000 0.938 104 M CA 0.413 55.470 55.300 -0.405 0.000 1.025 104 M CB 1.544 33.987 32.600 -0.262 0.000 1.773 104 M HN 0.220 nan 8.290 nan 0.000 0.613 105 G N 0.873 109.380 108.800 -0.489 0.000 2.153 105 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 105 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 105 G C 0.237 174.947 174.900 -0.317 0.000 0.994 105 G CA 0.150 45.004 45.100 -0.410 0.000 0.698 105 G HN 0.436 nan 8.290 nan 0.000 0.521 106 F N 0.912 120.852 119.950 -0.016 0.000 2.604 106 F HA 0.370 4.897 4.527 -0.000 0.000 0.298 106 F C 1.869 177.691 175.800 0.037 0.000 1.131 106 F CA 0.783 58.792 58.000 0.014 0.000 1.457 106 F CB 0.169 39.186 39.000 0.029 0.000 1.095 106 F HN 0.446 nan 8.300 nan 0.000 0.574 107 G N -1.557 107.352 108.800 0.181 0.000 2.659 107 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 107 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 107 G C 0.202 175.196 174.900 0.156 0.000 1.369 107 G CA -0.163 45.041 45.100 0.173 0.000 0.937 107 G HN 0.107 nan 8.290 nan 0.000 0.485 108 A N 0.698 123.612 122.820 0.157 0.000 1.826 108 A HA 0.331 4.650 4.320 -0.000 0.000 0.214 108 A C 1.633 179.412 177.584 0.325 0.000 1.212 108 A CA 2.012 54.152 52.037 0.171 0.000 0.605 108 A CB -0.854 18.218 19.000 0.121 0.000 0.861 108 A HN 0.985 nan 8.150 nan 0.000 0.447 109 T N -2.152 112.547 114.554 0.242 0.000 2.918 109 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 109 T C 1.061 175.848 174.700 0.144 0.000 1.001 109 T CA -0.425 61.786 62.100 0.185 0.000 1.041 109 T CB 1.010 69.937 68.868 0.099 0.000 1.028 109 T HN 0.344 nan 8.240 nan 0.000 0.511 110 R N 1.858 122.295 120.500 -0.106 0.000 2.152 110 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 110 R C 2.314 178.622 176.300 0.012 0.000 1.117 110 R CA 1.433 57.453 56.100 -0.133 0.000 0.981 110 R CB -0.489 29.602 30.300 -0.347 0.000 0.870 110 R HN 0.758 nan 8.270 nan 0.000 0.451 111 A N 0.602 123.436 122.820 0.024 0.000 1.855 111 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 111 A C 1.955 179.576 177.584 0.062 0.000 1.191 111 A CA 1.434 53.500 52.037 0.048 0.000 0.613 111 A CB -0.535 18.497 19.000 0.054 0.000 0.829 111 A HN 0.466 nan 8.150 nan 0.000 0.442 112 E N 0.039 120.289 120.200 0.083 0.000 2.097 112 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 112 E C 2.127 178.792 176.600 0.107 0.000 1.000 112 E CA 1.290 57.747 56.400 0.095 0.000 0.804 112 E CB -0.316 29.454 29.700 0.116 0.000 0.740 112 E HN 0.518 nan 8.360 nan 0.000 0.454 113 A N 1.544 124.450 122.820 0.144 0.000 1.884 113 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 113 A C 2.223 179.871 177.584 0.107 0.000 1.197 113 A CA 2.039 54.175 52.037 0.164 0.000 0.637 113 A CB -0.710 18.420 19.000 0.216 0.000 0.827 113 A HN 0.246 nan 8.150 nan 0.000 0.450 114 R N -1.288 119.258 120.500 0.078 0.000 2.070 114 R HA -0.198 4.142 4.340 -0.000 0.000 0.233 114 R C 2.566 178.850 176.300 -0.027 0.000 1.137 114 R CA 1.737 57.859 56.100 0.038 0.000 0.945 114 R CB -0.473 29.849 30.300 0.037 0.000 0.845 114 R HN 0.764 nan 8.270 nan 0.000 0.430 115 Q N 1.245 121.017 119.800 -0.047 0.000 2.156 115 Q HA -0.205 4.135 4.340 -0.000 0.000 0.211 115 Q C 1.954 177.835 176.000 -0.197 0.000 0.995 115 Q CA 1.779 57.480 55.803 -0.169 0.000 0.877 115 Q CB -0.349 28.360 28.738 -0.048 0.000 0.920 115 Q HN 0.360 nan 8.270 nan 0.000 0.416 116 L N -0.830 120.385 121.223 -0.014 0.000 1.955 116 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 116 L C 2.388 179.267 176.870 0.015 0.000 1.072 116 L CA 1.479 56.345 54.840 0.044 0.000 0.755 116 L CB -0.971 41.127 42.059 0.064 0.000 0.888 116 L HN 0.174 nan 8.230 nan 0.000 0.432 117 V N -0.618 119.298 119.914 0.003 0.000 2.282 117 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 117 V C 2.739 178.827 176.094 -0.011 0.000 1.057 117 V CA 2.202 64.503 62.300 0.002 0.000 1.032 117 V CB -0.926 30.910 31.823 0.021 0.000 0.645 117 V HN 0.538 nan 8.190 nan 0.000 0.447 118 S N -0.582 115.076 115.700 -0.069 0.000 2.400 118 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 118 S C 1.467 176.053 174.600 -0.024 0.000 1.025 118 S CA 1.552 59.695 58.200 -0.096 0.000 0.993 118 S CB -0.582 62.486 63.200 -0.220 0.000 0.808 118 S HN 0.838 nan 8.310 nan 0.000 0.478 119 H N 1.253 120.336 119.070 0.021 0.000 2.640 119 H HA 0.290 4.846 4.556 -0.000 0.000 0.312 119 H C -0.116 175.214 175.328 0.004 0.000 1.110 119 H CA -0.450 55.606 56.048 0.014 0.000 1.098 119 H CB -0.033 29.739 29.762 0.016 0.000 1.485 119 H HN 0.346 nan 8.280 nan 0.000 0.526 120 K N 0.094 120.554 120.400 0.100 0.000 3.213 120 K HA -0.241 4.079 4.320 -0.000 0.000 0.266 120 K C 0.512 177.132 176.600 0.033 0.000 0.911 120 K CA 0.407 56.722 56.287 0.046 0.000 0.684 120 K CB -1.257 31.266 32.500 0.038 0.000 1.402 120 K HN 0.498 nan 8.250 nan 0.000 0.465 121 A N 0.672 123.512 122.820 0.033 0.000 2.465 121 A HA 0.276 4.596 4.320 -0.000 0.000 0.255 121 A C 0.427 177.987 177.584 -0.041 0.000 1.274 121 A CA -0.246 51.799 52.037 0.012 0.000 0.920 121 A CB 0.221 19.250 19.000 0.048 0.000 1.033 121 A HN 0.428 nan 8.150 nan 0.000 0.516 122 I N -3.007 117.528 120.570 -0.057 0.000 2.913 122 I HA 0.637 4.806 4.170 -0.000 0.000 0.302 122 I C -0.968 175.084 176.117 -0.109 0.000 1.246 122 I CA -0.951 60.283 61.300 -0.110 0.000 1.010 122 I CB 1.281 39.208 38.000 -0.123 0.000 1.259 122 I HN 0.049 nan 8.210 nan 0.000 0.434 123 M N 2.936 122.456 119.600 -0.134 0.000 2.719 123 M HA 0.751 5.231 4.480 -0.000 0.000 0.291 123 M C 0.269 176.470 176.300 -0.166 0.000 1.264 123 M CA -0.825 54.394 55.300 -0.135 0.000 0.811 123 M CB 2.395 34.936 32.600 -0.098 0.000 1.756 123 M HN 0.569 nan 8.290 nan 0.000 0.464 124 V N -1.693 118.108 119.914 -0.188 0.000 6.922 124 V HA 0.396 4.516 4.120 -0.000 0.000 0.263 124 V C 0.446 176.486 176.094 -0.090 0.000 1.682 124 V CA -0.512 61.681 62.300 -0.179 0.000 0.590 124 V CB -0.303 31.335 31.823 -0.309 0.000 1.604 124 V HN 0.844 nan 8.190 nan 0.000 0.353 125 N N 1.474 120.138 118.700 -0.058 0.000 3.085 125 N HA 0.332 5.072 4.740 -0.000 0.000 0.313 125 N C 0.859 176.357 175.510 -0.019 0.000 1.277 125 N CA 1.186 54.227 53.050 -0.015 0.000 1.150 125 N CB -0.081 38.414 38.487 0.014 0.000 1.437 125 N HN 1.124 nan 8.380 nan 0.000 0.558 126 G N 0.181 108.961 108.800 -0.034 0.000 3.047 126 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.203 126 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.203 126 G C 0.107 174.984 174.900 -0.039 0.000 1.444 126 G CA -0.638 44.445 45.100 -0.028 0.000 1.020 126 G HN 0.425 nan 8.290 nan 0.000 0.563 127 R N 0.727 121.204 120.500 -0.040 0.000 2.441 127 R HA 0.561 4.900 4.340 -0.000 0.000 0.284 127 R C 0.530 176.790 176.300 -0.068 0.000 1.070 127 R CA 0.265 56.342 56.100 -0.039 0.000 1.047 127 R CB 1.730 32.020 30.300 -0.017 0.000 1.016 127 R HN 0.709 nan 8.270 nan 0.000 0.477 128 V N 4.078 123.961 119.914 -0.052 0.000 2.585 128 V HA 0.148 4.268 4.120 -0.000 0.000 0.296 128 V C -0.468 175.585 176.094 -0.068 0.000 1.035 128 V CA -0.052 62.211 62.300 -0.061 0.000 1.084 128 V CB 0.853 32.656 31.823 -0.034 0.000 0.953 128 V HN 0.433 nan 8.190 nan 0.000 0.483 129 V N 7.828 127.679 119.914 -0.106 0.000 2.357 129 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 129 V C 0.720 176.792 176.094 -0.036 0.000 1.018 129 V CA -0.362 61.876 62.300 -0.104 0.000 0.841 129 V CB 1.204 32.845 31.823 -0.303 0.000 0.991 129 V HN 1.018 nan 8.190 nan 0.000 0.437 130 N N 4.329 123.037 118.700 0.013 0.000 2.333 130 N HA 0.046 4.786 4.740 -0.000 0.000 0.183 130 N C 0.742 176.278 175.510 0.044 0.000 1.030 130 N CA 0.454 53.520 53.050 0.027 0.000 0.867 130 N CB -0.053 38.454 38.487 0.033 0.000 1.027 130 N HN 0.629 nan 8.380 nan 0.000 0.435 131 I N 1.591 122.202 120.570 0.069 0.000 2.978 131 I HA -0.010 4.160 4.170 -0.000 0.000 0.293 131 I C 1.104 177.279 176.117 0.097 0.000 1.218 131 I CA -0.296 61.054 61.300 0.082 0.000 1.393 131 I CB -0.868 37.191 38.000 0.098 0.000 1.394 131 I HN 0.086 nan 8.210 nan 0.000 0.541 132 A N 3.947 126.813 122.820 0.077 0.000 2.176 132 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 132 A C 1.697 179.352 177.584 0.119 0.000 1.327 132 A CA 0.978 53.066 52.037 0.086 0.000 1.015 132 A CB -0.465 18.573 19.000 0.065 0.000 0.818 132 A HN 0.855 nan 8.150 nan 0.000 0.500 133 S N -2.280 113.503 115.700 0.138 0.000 2.661 133 S HA 0.081 4.551 4.470 -0.000 0.000 0.275 133 S C 0.183 174.879 174.600 0.161 0.000 1.075 133 S CA -0.472 57.819 58.200 0.151 0.000 1.251 133 S CB -0.347 62.932 63.200 0.131 0.000 1.167 133 S HN 0.574 nan 8.310 nan 0.000 0.648 134 Y N 3.876 124.193 120.300 0.027 0.000 2.731 134 Y HA -0.088 4.462 4.550 -0.000 0.000 0.398 134 Y C 0.334 176.229 175.900 -0.008 0.000 1.238 134 Y CA 0.592 58.694 58.100 0.004 0.000 1.639 134 Y CB 0.121 38.580 38.460 -0.002 0.000 1.116 134 Y HN 0.304 nan 8.280 nan 0.000 0.504 135 Q N 4.913 124.600 119.800 -0.188 0.000 2.262 135 Q HA 0.243 4.583 4.340 -0.000 0.000 0.272 135 Q C -1.051 174.871 176.000 -0.131 0.000 1.076 135 Q CA -0.024 55.705 55.803 -0.123 0.000 0.905 135 Q CB 0.442 29.092 28.738 -0.148 0.000 1.182 135 Q HN 0.556 nan 8.270 nan 0.000 0.390 136 V N 4.244 124.130 119.914 -0.047 0.000 2.498 136 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 136 V C 0.113 175.966 176.094 -0.401 0.000 1.048 136 V CA -0.280 61.955 62.300 -0.109 0.000 0.967 136 V CB 1.437 33.106 31.823 -0.257 0.000 0.988 136 V HN 0.843 nan 8.190 nan 0.000 0.473 137 S N 6.662 122.231 115.700 -0.219 0.000 2.687 137 S HA 0.541 5.011 4.470 -0.000 0.000 0.283 137 S C -2.428 172.122 174.600 -0.082 0.000 1.170 137 S CA -1.047 57.058 58.200 -0.158 0.000 1.008 137 S CB 1.503 64.691 63.200 -0.021 0.000 1.026 137 S HN 0.663 nan 8.310 nan 0.000 0.541 138 P HA 0.241 nan 4.420 nan 0.000 0.272 138 P C -0.276 177.172 177.300 0.247 0.000 1.240 138 P CA 0.049 63.383 63.100 0.390 0.000 0.791 138 P CB 0.123 31.983 31.700 0.267 0.000 0.978 139 N N -2.315 116.534 118.700 0.248 0.000 2.857 139 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 139 N C -0.280 175.321 175.510 0.151 0.000 0.983 139 N CA 1.644 54.791 53.050 0.162 0.000 0.934 139 N CB -1.956 36.597 38.487 0.110 0.000 1.115 139 N HN 0.513 nan 8.380 nan 0.000 0.593 140 D N -0.605 119.904 120.400 0.181 0.000 2.361 140 D HA 0.338 4.978 4.640 -0.000 0.000 0.239 140 D C 0.479 176.864 176.300 0.141 0.000 1.200 140 D CA 0.077 54.156 54.000 0.132 0.000 0.915 140 D CB 0.743 41.602 40.800 0.099 0.000 1.170 140 D HN 0.080 nan 8.370 nan 0.000 0.444 141 V N -0.523 119.442 119.914 0.084 0.000 2.380 141 V HA 0.336 4.456 4.120 -0.000 0.000 0.272 141 V C -0.174 175.937 176.094 0.028 0.000 1.011 141 V CA -1.053 61.293 62.300 0.075 0.000 0.826 141 V CB 1.161 33.017 31.823 0.054 0.000 1.040 141 V HN 0.260 nan 8.190 nan 0.000 0.441 142 V N 5.231 125.174 119.914 0.048 0.000 2.530 142 V HA 0.803 4.923 4.120 -0.000 0.000 0.282 142 V C 0.415 176.452 176.094 -0.094 0.000 1.048 142 V CA 0.894 63.176 62.300 -0.029 0.000 0.997 142 V CB 1.567 33.400 31.823 0.017 0.000 0.987 142 V HN 1.256 nan 8.190 nan 0.000 0.477 143 S N 7.215 122.802 115.700 -0.189 0.000 2.569 143 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 143 S C -0.945 173.453 174.600 -0.336 0.000 1.111 143 S CA -0.977 57.066 58.200 -0.262 0.000 0.887 143 S CB 1.563 64.688 63.200 -0.124 0.000 1.095 143 S HN 0.557 nan 8.310 nan 0.000 0.476 144 I N 1.833 122.158 120.570 -0.409 0.000 2.696 144 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 144 I C 1.195 177.224 176.117 -0.148 0.000 1.129 144 I CA -0.527 60.597 61.300 -0.294 0.000 1.410 144 I CB -0.029 37.824 38.000 -0.244 0.000 1.399 144 I HN 0.686 nan 8.210 nan 0.000 0.579 145 R N 3.985 124.424 120.500 -0.103 0.000 2.526 145 R HA -0.138 4.202 4.340 -0.000 0.000 0.319 145 R C 1.383 177.656 176.300 -0.046 0.000 0.888 145 R CA 0.350 56.413 56.100 -0.061 0.000 1.127 145 R CB -0.241 30.038 30.300 -0.036 0.000 0.888 145 R HN 0.640 nan 8.270 nan 0.000 0.410 146 E N 2.690 122.865 120.200 -0.041 0.000 2.284 146 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 146 E C 0.258 176.847 176.600 -0.018 0.000 1.008 146 E CA 1.511 57.895 56.400 -0.027 0.000 0.829 146 E CB 0.344 30.031 29.700 -0.022 0.000 0.744 146 E HN 0.289 nan 8.360 nan 0.000 0.491 147 K N 0.755 121.144 120.400 -0.018 0.000 2.401 147 K HA 0.142 4.462 4.320 -0.000 0.000 0.176 147 K C 0.234 176.829 176.600 -0.009 0.000 1.109 147 K CA 0.759 57.039 56.287 -0.012 0.000 1.146 147 K CB -0.752 31.741 32.500 -0.011 0.000 1.600 147 K HN 0.078 nan 8.250 nan 0.000 0.474 148 A N 1.786 124.602 122.820 -0.007 0.000 2.522 148 A HA -0.080 4.240 4.320 -0.000 0.000 0.285 148 A C -0.115 177.469 177.584 -0.000 0.000 1.222 148 A CA 0.819 52.856 52.037 -0.001 0.000 0.931 148 A CB -1.136 17.866 19.000 0.004 0.000 1.003 148 A HN 0.280 nan 8.150 nan 0.000 0.560 149 K N 2.220 122.622 120.400 0.004 0.000 2.371 149 K HA 0.378 4.698 4.320 -0.000 0.000 0.251 149 K C -0.512 176.100 176.600 0.019 0.000 0.934 149 K CA -0.856 55.435 56.287 0.007 0.000 0.798 149 K CB 1.146 33.647 32.500 0.001 0.000 1.204 149 K HN 0.719 nan 8.250 nan 0.000 0.427 150 K N 1.685 122.105 120.400 0.032 0.000 5.387 150 K HA -0.280 4.040 4.320 -0.000 0.000 0.360 150 K C -1.057 175.562 176.600 0.031 0.000 0.847 150 K CA 0.931 57.242 56.287 0.039 0.000 1.065 150 K CB -0.778 31.743 32.500 0.034 0.000 1.922 150 K HN 0.415 nan 8.250 nan 0.000 0.376 151 Q N 1.177 120.999 119.800 0.037 0.000 2.413 151 Q HA 0.363 4.703 4.340 -0.000 0.000 0.276 151 Q C 0.966 176.988 176.000 0.036 0.000 1.099 151 Q CA 0.086 55.908 55.803 0.031 0.000 0.814 151 Q CB 2.018 30.774 28.738 0.029 0.000 1.379 151 Q HN 0.515 nan 8.270 nan 0.000 0.436 152 S N 1.429 117.147 115.700 0.029 0.000 2.411 152 S HA -0.377 4.093 4.470 -0.000 0.000 0.293 152 S C 1.800 176.422 174.600 0.038 0.000 1.146 152 S CA 2.499 60.717 58.200 0.030 0.000 1.337 152 S CB -0.153 63.063 63.200 0.026 0.000 1.258 152 S HN 0.697 nan 8.310 nan 0.000 0.453 153 R N 0.146 120.673 120.500 0.044 0.000 2.113 153 R HA -0.111 4.229 4.340 -0.000 0.000 0.244 153 R C 2.426 178.765 176.300 0.066 0.000 1.142 153 R CA 2.243 58.376 56.100 0.056 0.000 0.953 153 R CB -1.125 29.214 30.300 0.064 0.000 0.860 153 R HN 0.520 nan 8.270 nan 0.000 0.438 154 V N 0.918 120.875 119.914 0.072 0.000 2.535 154 V HA -0.083 4.036 4.120 -0.000 0.000 0.246 154 V C 2.446 178.589 176.094 0.082 0.000 1.045 154 V CA 1.328 63.684 62.300 0.094 0.000 1.058 154 V CB -0.274 31.613 31.823 0.107 0.000 0.689 154 V HN 0.212 nan 8.190 nan 0.000 0.461 155 K N 0.817 121.253 120.400 0.060 0.000 2.032 155 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 155 K C 2.161 178.780 176.600 0.031 0.000 1.048 155 K CA 1.926 58.240 56.287 0.045 0.000 0.927 155 K CB -0.765 31.755 32.500 0.034 0.000 0.712 155 K HN 0.556 nan 8.250 nan 0.000 0.441 156 A N 0.821 123.660 122.820 0.031 0.000 1.933 156 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 156 A C 2.358 179.953 177.584 0.019 0.000 1.175 156 A CA 2.066 54.116 52.037 0.023 0.000 0.628 156 A CB -0.614 18.403 19.000 0.027 0.000 0.814 156 A HN 0.399 nan 8.150 nan 0.000 0.444 157 A N -0.210 122.629 122.820 0.032 0.000 1.908 157 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 157 A C 2.114 179.683 177.584 -0.026 0.000 1.181 157 A CA 1.588 53.639 52.037 0.024 0.000 0.627 157 A CB -0.620 18.416 19.000 0.059 0.000 0.818 157 A HN 0.480 nan 8.150 nan 0.000 0.445 158 L N -0.662 120.546 121.223 -0.025 0.000 2.275 158 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 158 L C 2.505 179.334 176.870 -0.069 0.000 1.119 158 L CA 1.171 55.967 54.840 -0.075 0.000 0.790 158 L CB -0.320 41.712 42.059 -0.045 0.000 0.919 158 L HN 0.614 nan 8.230 nan 0.000 0.443 159 E N 0.954 121.131 120.200 -0.037 0.000 1.993 159 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 159 E C 2.074 178.647 176.600 -0.045 0.000 0.999 159 E CA 1.603 57.983 56.400 -0.033 0.000 0.850 159 E CB -0.102 29.589 29.700 -0.015 0.000 0.796 159 E HN 0.366 nan 8.360 nan 0.000 0.482 160 L N -0.345 120.858 121.223 -0.034 0.000 2.447 160 L HA -0.039 4.301 4.340 -0.000 0.000 0.225 160 L C 2.273 179.104 176.870 -0.065 0.000 1.148 160 L CA 1.530 56.349 54.840 -0.034 0.000 0.808 160 L CB -2.027 40.026 42.059 -0.010 0.000 0.928 160 L HN 0.136 nan 8.230 nan 0.000 0.448 161 A N 1.215 123.975 122.820 -0.100 0.000 1.883 161 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 161 A C 2.398 179.890 177.584 -0.153 0.000 1.186 161 A CA 1.899 53.835 52.037 -0.168 0.000 0.624 161 A CB -0.606 18.268 19.000 -0.210 0.000 0.822 161 A HN 0.575 nan 8.150 nan 0.000 0.444 162 E N 0.128 120.257 120.200 -0.118 0.000 2.106 162 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 162 E C 1.516 178.069 176.600 -0.077 0.000 0.984 162 E CA 1.392 57.732 56.400 -0.100 0.000 0.806 162 E CB -0.283 29.369 29.700 -0.079 0.000 0.750 162 E HN 0.729 nan 8.360 nan 0.000 0.458 163 Q N 0.672 120.435 119.800 -0.061 0.000 2.292 163 Q HA 0.079 4.419 4.340 -0.000 0.000 0.247 163 Q C -0.097 175.884 176.000 -0.032 0.000 0.911 163 Q CA -0.149 55.630 55.803 -0.040 0.000 0.948 163 Q CB 0.070 28.791 28.738 -0.029 0.000 1.093 163 Q HN 0.008 nan 8.270 nan 0.000 0.428 164 R N -1.003 119.469 120.500 -0.047 0.000 2.855 164 R HA 0.162 4.502 4.340 -0.000 0.000 0.266 164 R C 0.366 176.640 176.300 -0.043 0.000 1.034 164 R CA -0.440 55.645 56.100 -0.025 0.000 0.944 164 R CB 1.002 31.277 30.300 -0.040 0.000 1.219 164 R HN 0.204 nan 8.270 nan 0.000 0.474 165 E N 1.373 121.564 120.200 -0.014 0.000 2.200 165 E HA -0.293 4.057 4.350 -0.000 0.000 0.211 165 E C -0.372 176.172 176.600 -0.094 0.000 1.048 165 E CA 1.484 57.863 56.400 -0.034 0.000 0.851 165 E CB -0.037 29.655 29.700 -0.013 0.000 0.747 165 E HN 0.300 nan 8.360 nan 0.000 0.462 166 K N 0.580 120.894 120.400 -0.143 0.000 6.536 166 K HA -0.117 4.203 4.320 -0.000 0.000 0.703 166 K C -2.514 173.925 176.600 -0.269 0.000 1.892 166 K CA 0.047 56.212 56.287 -0.203 0.000 1.651 166 K CB -0.495 31.908 32.500 -0.162 0.000 1.852 166 K HN -0.000 nan 8.250 nan 0.000 0.324 167 P HA 0.141 nan 4.420 nan 0.000 0.281 167 P C 0.832 177.753 177.300 -0.632 0.000 1.274 167 P CA -0.084 62.586 63.100 -0.716 0.000 0.794 167 P CB 0.425 31.468 31.700 -1.096 0.000 1.201 168 T N -3.172 110.884 114.554 -0.829 0.000 3.176 168 T HA 0.038 4.388 4.350 -0.000 0.000 0.259 168 T C 0.855 175.375 174.700 -0.300 0.000 0.978 168 T CA 0.107 61.979 62.100 -0.380 0.000 1.050 168 T CB -0.617 68.181 68.868 -0.115 0.000 1.136 168 T HN 0.580 nan 8.240 nan 0.000 0.465 169 W N 4.145 125.355 121.300 -0.150 0.000 3.216 169 W HA 0.549 5.209 4.660 -0.000 0.000 0.247 169 W C -0.585 175.764 176.519 -0.283 0.000 1.326 169 W CA -0.830 56.373 57.345 -0.236 0.000 1.564 169 W CB -1.070 28.186 29.460 -0.340 0.000 1.113 169 W HN 0.059 nan 8.180 nan 0.000 0.722 170 L N -1.677 119.359 121.223 -0.311 0.000 2.505 170 L HA 0.513 4.853 4.340 -0.000 0.000 0.259 170 L C -0.921 175.861 176.870 -0.147 0.000 0.952 170 L CA -2.553 52.183 54.840 -0.175 0.000 0.840 170 L CB 1.216 43.193 42.059 -0.137 0.000 1.358 170 L HN -0.066 nan 8.230 nan 0.000 0.409 171 E N 1.534 121.703 120.200 -0.052 0.000 2.055 171 E HA 0.510 4.860 4.350 -0.000 0.000 0.274 171 E C -0.270 176.321 176.600 -0.015 0.000 0.949 171 E CA -0.635 55.740 56.400 -0.043 0.000 0.775 171 E CB 2.568 32.261 29.700 -0.012 0.000 1.097 171 E HN 0.521 nan 8.360 nan 0.000 0.404 172 V N 3.073 122.950 119.914 -0.062 0.000 3.815 172 V HA 0.167 4.287 4.120 -0.000 0.000 0.269 172 V C 0.085 176.175 176.094 -0.007 0.000 0.928 172 V CA 0.797 63.062 62.300 -0.058 0.000 0.912 172 V CB 1.671 33.385 31.823 -0.182 0.000 1.227 172 V HN 0.947 nan 8.190 nan 0.000 0.404 173 D N -3.071 117.327 120.400 -0.003 0.000 5.152 173 D HA 0.543 5.183 4.640 -0.000 0.000 0.297 173 D C 0.003 176.320 176.300 0.028 0.000 1.890 173 D CA 0.823 54.838 54.000 0.025 0.000 0.988 173 D CB 0.243 41.081 40.800 0.065 0.000 2.025 173 D HN 1.030 nan 8.370 nan 0.000 0.629 174 A N -1.059 121.805 122.820 0.074 0.000 3.564 174 A HA 0.162 4.482 4.320 -0.000 0.000 0.196 174 A C 1.950 179.570 177.584 0.061 0.000 1.294 174 A CA 1.152 53.233 52.037 0.074 0.000 1.188 174 A CB -1.863 17.155 19.000 0.030 0.000 0.809 174 A HN 0.909 nan 8.150 nan 0.000 0.393 175 G N -0.258 108.565 108.800 0.039 0.000 2.532 175 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.222 175 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.222 175 G C 1.065 175.984 174.900 0.032 0.000 1.102 175 G CA 1.886 47.004 45.100 0.029 0.000 0.742 175 G HN 0.633 nan 8.290 nan 0.000 0.577 176 K N -1.493 118.935 120.400 0.045 0.000 2.517 176 K HA 0.378 4.698 4.320 -0.000 0.000 0.210 176 K C 0.828 177.460 176.600 0.053 0.000 1.166 176 K CA -0.296 56.014 56.287 0.038 0.000 1.030 176 K CB 0.289 32.807 32.500 0.031 0.000 0.974 176 K HN 0.156 nan 8.250 nan 0.000 0.585 177 M N 1.710 121.375 119.600 0.109 0.000 2.253 177 M HA -0.275 4.205 4.480 -0.000 0.000 0.199 177 M C -0.284 176.106 176.300 0.150 0.000 0.342 177 M CA 1.051 56.480 55.300 0.215 0.000 0.417 177 M CB -1.697 30.984 32.600 0.135 0.000 1.338 177 M HN 0.353 nan 8.290 nan 0.000 0.920 178 E N 0.425 120.726 120.200 0.169 0.000 2.235 178 E HA 0.805 5.155 4.350 -0.000 0.000 0.265 178 E C -0.020 176.731 176.600 0.251 0.000 0.940 178 E CA -0.340 56.136 56.400 0.128 0.000 0.819 178 E CB 2.547 32.284 29.700 0.061 0.000 1.206 178 E HN 0.283 nan 8.360 nan 0.000 0.409 179 G N 0.891 109.832 108.800 0.234 0.000 2.753 179 G HA2 0.395 4.355 3.960 -0.000 0.000 0.297 179 G HA3 0.395 4.355 3.960 -0.000 0.000 0.297 179 G C -1.268 173.744 174.900 0.187 0.000 1.430 179 G CA -0.640 44.602 45.100 0.237 0.000 1.040 179 G HN 0.383 nan 8.290 nan 0.000 0.530 180 T N 1.990 116.632 114.554 0.146 0.000 2.947 180 T HA 0.224 4.574 4.350 -0.000 0.000 0.337 180 T C -0.117 174.703 174.700 0.201 0.000 1.139 180 T CA -0.314 61.881 62.100 0.158 0.000 0.992 180 T CB 0.387 69.318 68.868 0.105 0.000 1.043 180 T HN 0.410 nan 8.240 nan 0.000 0.498 181 F N 3.858 123.891 119.950 0.139 0.000 2.440 181 F HA 0.027 4.554 4.527 -0.000 0.000 0.379 181 F C 1.453 177.347 175.800 0.156 0.000 1.061 181 F CA 0.330 58.443 58.000 0.188 0.000 1.026 181 F CB 0.309 39.420 39.000 0.184 0.000 0.967 181 F HN 0.486 nan 8.300 nan 0.000 0.547 182 K N 4.374 124.771 120.400 -0.005 0.000 2.044 182 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 182 K C 0.034 176.660 176.600 0.043 0.000 1.045 182 K CA 0.965 57.278 56.287 0.042 0.000 0.951 182 K CB 0.311 32.817 32.500 0.010 0.000 0.738 182 K HN 0.726 nan 8.250 nan 0.000 0.443 183 R N -0.624 119.815 120.500 -0.102 0.000 2.781 183 R HA 0.343 4.683 4.340 -0.000 0.000 0.269 183 R C -1.489 174.714 176.300 -0.161 0.000 1.025 183 R CA -1.036 55.049 56.100 -0.024 0.000 0.914 183 R CB 0.561 30.868 30.300 0.012 0.000 1.236 183 R HN -0.214 nan 8.270 nan 0.000 0.465 184 K N 2.201 122.603 120.400 0.004 0.000 2.383 184 K HA 0.197 4.517 4.320 -0.000 0.000 0.286 184 K C -1.969 174.491 176.600 -0.234 0.000 1.051 184 K CA -1.474 54.783 56.287 -0.050 0.000 0.974 184 K CB 0.400 32.913 32.500 0.022 0.000 0.968 184 K HN 0.457 nan 8.250 nan 0.000 0.475 185 P HA -0.072 nan 4.420 nan 0.000 0.265 185 P C -0.473 176.650 177.300 -0.295 0.000 1.187 185 P CA 0.286 63.005 63.100 -0.636 0.000 0.766 185 P CB 0.668 31.441 31.700 -1.545 0.000 0.820 186 E N 1.866 121.984 120.200 -0.137 0.000 2.314 186 E HA 0.111 4.461 4.350 -0.000 0.000 0.262 186 E C 1.201 177.764 176.600 -0.062 0.000 1.093 186 E CA -0.577 55.780 56.400 -0.071 0.000 0.908 186 E CB 0.841 30.532 29.700 -0.014 0.000 1.091 186 E HN 0.305 nan 8.360 nan 0.000 0.425 187 R N 1.164 121.638 120.500 -0.043 0.000 2.083 187 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 187 R C 2.052 178.355 176.300 0.005 0.000 1.137 187 R CA 2.391 58.477 56.100 -0.023 0.000 0.951 187 R CB -0.736 29.553 30.300 -0.018 0.000 0.851 187 R HN 0.560 nan 8.270 nan 0.000 0.434 188 S N -0.001 115.705 115.700 0.011 0.000 2.419 188 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 188 S C 0.714 175.346 174.600 0.053 0.000 1.019 188 S CA 1.223 59.440 58.200 0.027 0.000 0.982 188 S CB -0.442 62.772 63.200 0.022 0.000 0.789 188 S HN 0.628 nan 8.310 nan 0.000 0.490 189 D N 0.920 121.366 120.400 0.078 0.000 2.895 189 D HA 0.478 5.118 4.640 -0.000 0.000 0.258 189 D C -0.208 176.218 176.300 0.211 0.000 1.311 189 D CA -0.777 53.312 54.000 0.148 0.000 0.843 189 D CB -0.303 40.620 40.800 0.205 0.000 1.055 189 D HN 0.557 nan 8.370 nan 0.000 0.486 190 L N -4.376 116.922 121.223 0.125 0.000 2.789 190 L HA 0.822 5.162 4.340 -0.000 0.000 0.254 190 L C -0.673 176.244 176.870 0.078 0.000 0.952 190 L CA -0.491 54.427 54.840 0.130 0.000 0.942 190 L CB 1.191 43.334 42.059 0.139 0.000 1.502 190 L HN -0.023 nan 8.230 nan 0.000 0.425 191 S N 0.643 116.389 115.700 0.076 0.000 2.858 191 S HA 0.921 5.391 4.470 -0.000 0.000 0.287 191 S C -0.755 173.883 174.600 0.063 0.000 1.218 191 S CA 0.422 58.660 58.200 0.063 0.000 1.370 191 S CB -0.222 63.011 63.200 0.055 0.000 1.272 191 S HN 3.048 nan 8.310 nan 0.000 0.403 192 A N 0.727 123.584 122.820 0.062 0.000 3.666 192 A HA 0.325 4.645 4.320 -0.000 0.000 0.118 192 A C -1.571 176.048 177.584 0.058 0.000 1.291 192 A CA 0.490 52.568 52.037 0.068 0.000 1.202 192 A CB -1.309 17.742 19.000 0.084 0.000 0.953 192 A HN 0.836 nan 8.150 nan 0.000 0.454 193 D N 1.520 121.955 120.400 0.058 0.000 2.690 193 D HA 0.360 5.000 4.640 -0.000 0.000 0.236 193 D C 0.319 176.643 176.300 0.040 0.000 1.218 193 D CA 0.735 54.762 54.000 0.044 0.000 0.829 193 D CB -0.522 40.300 40.800 0.038 0.000 1.009 193 D HN 0.662 nan 8.370 nan 0.000 0.482 194 I N -2.584 118.015 120.570 0.049 0.000 2.330 194 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 194 I C 0.315 176.463 176.117 0.052 0.000 1.025 194 I CA -0.809 60.522 61.300 0.052 0.000 1.197 194 I CB 0.796 38.840 38.000 0.073 0.000 1.358 194 I HN -0.236 nan 8.210 nan 0.000 0.467 195 N N 4.528 123.250 118.700 0.038 0.000 2.267 195 N HA 0.170 4.910 4.740 -0.000 0.000 0.266 195 N C 0.204 175.749 175.510 0.058 0.000 1.295 195 N CA 0.059 53.139 53.050 0.050 0.000 0.914 195 N CB 0.878 39.357 38.487 -0.012 0.000 1.083 195 N HN 0.735 nan 8.380 nan 0.000 0.507 196 E N -1.866 118.383 120.200 0.081 0.000 2.895 196 E HA -0.060 4.290 4.350 -0.000 0.000 0.254 196 E C 0.421 177.076 176.600 0.091 0.000 1.139 196 E CA -0.030 56.417 56.400 0.080 0.000 1.832 196 E CB -0.233 29.519 29.700 0.086 0.000 2.683 196 E HN 0.720 nan 8.360 nan 0.000 1.040 197 H N 0.875 119.950 119.070 0.010 0.000 2.606 197 H HA 0.199 4.755 4.556 -0.000 0.000 0.283 197 H C 1.139 176.469 175.328 0.003 0.000 1.084 197 H CA 0.542 56.597 56.048 0.013 0.000 1.191 197 H CB -0.024 29.745 29.762 0.011 0.000 1.289 197 H HN 0.104 nan 8.280 nan 0.000 0.628 198 L N -0.715 120.373 121.223 -0.225 0.000 2.663 198 L HA 0.150 4.490 4.340 -0.000 0.000 0.218 198 L C 2.211 178.986 176.870 -0.159 0.000 1.043 198 L CA 0.200 54.897 54.840 -0.238 0.000 0.876 198 L CB 0.092 41.992 42.059 -0.264 0.000 1.263 198 L HN 0.375 nan 8.230 nan 0.000 0.486 199 I N -0.467 120.033 120.570 -0.117 0.000 2.500 199 I HA -0.139 4.031 4.170 -0.000 0.000 0.252 199 I C 2.073 178.125 176.117 -0.108 0.000 1.142 199 I CA 0.845 62.057 61.300 -0.147 0.000 1.451 199 I CB 0.408 38.379 38.000 -0.047 0.000 1.093 199 I HN -0.044 nan 8.210 nan 0.000 0.430 200 V N 1.387 121.332 119.914 0.050 0.000 2.379 200 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 200 V C 2.457 178.637 176.094 0.144 0.000 1.044 200 V CA 2.139 64.574 62.300 0.225 0.000 1.036 200 V CB -0.811 31.126 31.823 0.191 0.000 0.664 200 V HN 0.524 nan 8.190 nan 0.000 0.453 201 E N -0.056 120.174 120.200 0.051 0.000 2.265 201 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 201 E C 2.065 178.661 176.600 -0.006 0.000 0.996 201 E CA 1.088 57.507 56.400 0.032 0.000 0.832 201 E CB -0.013 29.683 29.700 -0.007 0.000 0.756 201 E HN 0.480 nan 8.360 nan 0.000 0.491 202 L N 0.053 121.222 121.223 -0.090 0.000 2.049 202 L HA -0.080 4.260 4.340 -0.000 0.000 0.203 202 L C 0.715 177.572 176.870 -0.023 0.000 1.074 202 L CA 1.484 56.247 54.840 -0.127 0.000 0.749 202 L CB -0.304 41.560 42.059 -0.325 0.000 0.907 202 L HN 0.132 nan 8.230 nan 0.000 0.439 203 Y N 0.093 120.275 120.300 -0.198 0.000 2.724 203 Y HA 0.141 4.691 4.550 -0.000 0.000 0.354 203 Y C 1.046 176.792 175.900 -0.256 0.000 1.270 203 Y CA -0.361 57.491 58.100 -0.412 0.000 1.902 203 Y CB -0.138 37.634 38.460 -1.147 0.000 1.981 203 Y HN 0.229 nan 8.280 nan 0.000 0.428 204 S N -0.984 114.756 115.700 0.067 0.000 3.113 204 S HA 0.000 4.470 4.470 -0.000 0.000 0.265 204 S C 0.392 175.033 174.600 0.068 0.000 1.079 204 S CA -0.618 57.637 58.200 0.092 0.000 0.892 204 S CB 0.251 63.516 63.200 0.108 0.000 0.880 204 S HN 0.337 nan 8.310 nan 0.000 0.444 205 K N 0.000 120.437 120.400 0.062 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.317 56.287 0.050 0.000 0.838 205 K CB 0.000 32.533 32.500 0.055 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543