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 3knx_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 P HA 0.582 nan 4.420 nan 0.000 0.277 2 P C -0.614 176.637 177.300 -0.083 0.000 1.240 2 P CA -0.279 62.772 63.100 -0.081 0.000 0.798 2 P CB 0.485 32.138 31.700 -0.078 0.000 0.979 3 I N 1.964 122.453 120.570 -0.135 0.000 2.494 3 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 3 I C 1.091 177.161 176.117 -0.078 0.000 1.106 3 I CA 0.305 61.539 61.300 -0.109 0.000 1.369 3 I CB 0.089 37.997 38.000 -0.154 0.000 1.410 3 I HN 0.498 nan 8.210 nan 0.000 0.523 4 T N 3.164 117.699 114.554 -0.032 0.000 2.916 4 T HA 0.920 5.270 4.350 -0.000 0.000 0.292 4 T C -0.639 174.076 174.700 0.025 0.000 1.055 4 T CA -0.792 61.310 62.100 0.002 0.000 1.009 4 T CB 2.393 71.273 68.868 0.021 0.000 1.118 4 T HN 0.693 nan 8.240 nan 0.000 0.497 5 A N 1.279 124.133 122.820 0.057 0.000 2.612 5 A HA 0.839 5.159 4.320 -0.000 0.000 0.293 5 A C -1.653 176.019 177.584 0.148 0.000 1.075 5 A CA -1.162 50.903 52.037 0.047 0.000 0.680 5 A CB 1.067 20.057 19.000 -0.018 0.000 1.279 5 A HN 1.515 nan 8.150 nan 0.000 0.411 6 Y N -1.852 118.451 120.300 0.005 0.000 2.669 6 Y HA 0.918 5.468 4.550 -0.000 0.000 0.335 6 Y C -0.268 175.638 175.900 0.009 0.000 1.116 6 Y CA -1.032 57.075 58.100 0.010 0.000 1.081 6 Y CB 1.296 39.760 38.460 0.006 0.000 1.297 6 Y HN 1.365 nan 8.280 nan 0.000 0.484 7 A N 1.173 124.132 122.820 0.231 0.000 2.435 7 A HA 0.759 5.079 4.320 -0.000 0.000 0.304 7 A C -1.559 176.128 177.584 0.171 0.000 1.064 7 A CA -0.917 51.182 52.037 0.103 0.000 0.727 7 A CB 1.849 20.890 19.000 0.069 0.000 1.284 7 A HN 0.779 nan 8.150 nan 0.000 0.415 8 Q N 1.020 120.880 119.800 0.099 0.000 2.274 8 Q HA 0.317 4.657 4.340 -0.000 0.000 0.268 8 Q C -1.164 174.860 176.000 0.039 0.000 1.015 8 Q CA -0.418 55.443 55.803 0.096 0.000 0.775 8 Q CB 2.640 31.454 28.738 0.128 0.000 1.256 8 Q HN 0.804 nan 8.270 nan 0.000 0.442 9 Q N 1.511 121.331 119.800 0.032 0.000 2.294 9 Q HA 0.150 4.490 4.340 -0.000 0.000 0.257 9 Q C 0.425 176.428 176.000 0.004 0.000 0.955 9 Q CA 0.143 55.953 55.803 0.011 0.000 0.936 9 Q CB 0.919 29.665 28.738 0.014 0.000 1.188 9 Q HN 0.845 nan 8.270 nan 0.000 0.420 10 T N 1.178 115.725 114.554 -0.011 0.000 3.051 10 T HA 0.111 4.461 4.350 -0.000 0.000 0.255 10 T C 0.521 175.210 174.700 -0.019 0.000 1.085 10 T CA 0.046 62.137 62.100 -0.015 0.000 1.109 10 T CB 0.103 68.955 68.868 -0.027 0.000 0.921 10 T HN 0.705 nan 8.240 nan 0.000 0.488 11 R N -0.474 120.013 120.500 -0.022 0.000 2.690 11 R HA 0.637 4.977 4.340 -0.000 0.000 0.269 11 R C -0.627 175.663 176.300 -0.018 0.000 1.037 11 R CA -0.971 55.116 56.100 -0.022 0.000 0.877 11 R CB 0.685 30.967 30.300 -0.030 0.000 1.255 11 R HN 0.079 nan 8.270 nan 0.000 0.467 12 G N 0.788 109.580 108.800 -0.014 0.000 2.552 12 G HA2 0.315 4.275 3.960 -0.000 0.000 0.318 12 G HA3 0.315 4.275 3.960 -0.000 0.000 0.318 12 G C 0.720 175.614 174.900 -0.010 0.000 1.240 12 G CA -1.041 44.054 45.100 -0.009 0.000 1.002 12 G HN 0.410 nan 8.290 nan 0.000 0.493 13 L N -0.632 120.588 121.223 -0.004 0.000 2.030 13 L HA -0.169 4.171 4.340 -0.000 0.000 0.222 13 L C 2.878 179.745 176.870 -0.006 0.000 1.082 13 L CA 1.850 56.688 54.840 -0.003 0.000 0.785 13 L CB -0.725 41.335 42.059 0.003 0.000 0.895 13 L HN 0.508 nan 8.230 nan 0.000 0.439 14 L N -0.312 120.907 121.223 -0.006 0.000 2.027 14 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 14 L C 2.476 179.339 176.870 -0.012 0.000 1.074 14 L CA 2.028 56.864 54.840 -0.007 0.000 0.745 14 L CB -1.058 40.998 42.059 -0.006 0.000 0.898 14 L HN 0.268 nan 8.230 nan 0.000 0.433 15 G N -1.634 107.157 108.800 -0.015 0.000 2.422 15 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 15 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 15 G C 1.841 176.726 174.900 -0.026 0.000 1.146 15 G CA 0.930 46.018 45.100 -0.020 0.000 0.769 15 G HN 0.548 nan 8.290 nan 0.000 0.547 16 C N 0.381 119.665 119.300 -0.027 0.000 2.442 16 C HA 0.009 4.469 4.460 -0.000 0.000 0.279 16 C C 2.859 177.831 174.990 -0.030 0.000 1.237 16 C CA 0.959 59.956 59.018 -0.034 0.000 1.722 16 C CB -1.088 26.633 27.740 -0.031 0.000 2.056 16 C HN 0.475 nan 8.230 nan 0.000 0.469 17 I N 0.817 121.376 120.570 -0.019 0.000 2.118 17 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 17 I C 2.407 178.514 176.117 -0.017 0.000 1.070 17 I CA 2.170 63.461 61.300 -0.014 0.000 1.327 17 I CB -0.518 37.478 38.000 -0.007 0.000 1.034 17 I HN 0.392 nan 8.210 nan 0.000 0.405 18 I N 0.374 120.934 120.570 -0.018 0.000 2.118 18 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 18 I C 2.506 178.608 176.117 -0.025 0.000 1.070 18 I CA 1.893 63.182 61.300 -0.018 0.000 1.327 18 I CB -0.778 37.212 38.000 -0.018 0.000 1.034 18 I HN 0.263 nan 8.210 nan 0.000 0.405 19 T N -0.534 114.000 114.554 -0.032 0.000 2.881 19 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 19 T C 2.073 176.745 174.700 -0.047 0.000 1.068 19 T CA 1.592 63.666 62.100 -0.043 0.000 1.131 19 T CB -0.207 68.629 68.868 -0.054 0.000 0.871 19 T HN 0.290 nan 8.240 nan 0.000 0.479 20 S N 0.374 116.050 115.700 -0.039 0.000 2.368 20 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 20 S C 1.785 176.370 174.600 -0.026 0.000 1.029 20 S CA 0.748 58.927 58.200 -0.035 0.000 0.988 20 S CB -0.230 62.956 63.200 -0.023 0.000 0.838 20 S HN 0.219 nan 8.310 nan 0.000 0.462 21 L N 0.893 122.104 121.223 -0.020 0.000 2.068 21 L HA 0.085 4.425 4.340 -0.000 0.000 0.204 21 L C 2.718 179.577 176.870 -0.018 0.000 1.076 21 L CA 1.672 56.503 54.840 -0.015 0.000 0.753 21 L CB -1.505 40.547 42.059 -0.011 0.000 0.910 21 L HN 0.196 nan 8.230 nan 0.000 0.439 22 T N -0.512 114.029 114.554 -0.023 0.000 2.803 22 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 22 T C 1.529 176.211 174.700 -0.031 0.000 1.052 22 T CA 1.371 63.456 62.100 -0.025 0.000 1.136 22 T CB -0.608 68.245 68.868 -0.026 0.000 0.864 22 T HN 0.582 nan 8.240 nan 0.000 0.467 23 G N 1.657 110.433 108.800 -0.040 0.000 2.175 23 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.265 23 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.265 23 G C 0.270 175.135 174.900 -0.059 0.000 0.979 23 G CA 0.532 45.602 45.100 -0.051 0.000 0.663 23 G HN 0.678 nan 8.290 nan 0.000 0.533 24 R N 0.442 120.910 120.500 -0.053 0.000 2.388 24 R HA 0.480 4.820 4.340 -0.000 0.000 0.314 24 R C -1.662 174.604 176.300 -0.058 0.000 0.959 24 R CA -0.749 55.319 56.100 -0.053 0.000 0.851 24 R CB 0.879 31.155 30.300 -0.040 0.000 1.168 24 R HN 0.057 nan 8.270 nan 0.000 0.472 25 D N 3.621 123.978 120.400 -0.071 0.000 2.392 25 D HA 0.159 4.799 4.640 -0.000 0.000 0.228 25 D C -0.105 176.159 176.300 -0.060 0.000 1.074 25 D CA -0.390 53.567 54.000 -0.072 0.000 0.838 25 D CB 1.835 42.578 40.800 -0.096 0.000 1.067 25 D HN 0.354 nan 8.370 nan 0.000 0.511 26 K N 1.951 122.323 120.400 -0.048 0.000 2.393 26 K HA 0.212 4.532 4.320 -0.000 0.000 0.193 26 K C 0.302 176.879 176.600 -0.037 0.000 1.026 26 K CA -0.090 56.173 56.287 -0.039 0.000 1.064 26 K CB -0.080 32.401 32.500 -0.032 0.000 0.833 26 K HN 0.456 nan 8.250 nan 0.000 0.521 27 N N 0.525 119.200 118.700 -0.041 0.000 2.371 27 N HA -0.032 4.708 4.740 -0.000 0.000 0.243 27 N C -0.236 175.251 175.510 -0.037 0.000 1.287 27 N CA -0.162 52.866 53.050 -0.037 0.000 0.911 27 N CB 0.395 38.858 38.487 -0.040 0.000 1.142 27 N HN -0.079 nan 8.380 nan 0.000 0.451 28 Q N 1.020 120.802 119.800 -0.029 0.000 2.259 28 Q HA 0.342 4.682 4.340 -0.000 0.000 0.249 28 Q C -1.365 174.617 176.000 -0.030 0.000 0.914 28 Q CA -0.364 55.424 55.803 -0.026 0.000 0.904 28 Q CB 1.219 29.948 28.738 -0.016 0.000 1.213 28 Q HN 0.264 nan 8.270 nan 0.000 0.428 29 V N 4.110 124.004 119.914 -0.032 0.000 2.435 29 V HA 0.533 4.653 4.120 -0.000 0.000 0.290 29 V C -0.438 175.639 176.094 -0.029 0.000 1.030 29 V CA -0.525 61.753 62.300 -0.038 0.000 0.881 29 V CB 1.676 33.469 31.823 -0.049 0.000 0.983 29 V HN 0.856 nan 8.190 nan 0.000 0.445 30 E N 1.937 122.117 120.200 -0.032 0.000 2.383 30 E HA 0.733 5.083 4.350 -0.000 0.000 0.275 30 E C -0.175 176.392 176.600 -0.055 0.000 0.918 30 E CA -0.343 56.039 56.400 -0.030 0.000 0.764 30 E CB 2.525 32.218 29.700 -0.013 0.000 1.252 30 E HN 1.108 nan 8.360 nan 0.000 0.449 31 G N 1.157 109.920 108.800 -0.062 0.000 2.555 31 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 31 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 31 G C -0.321 174.543 174.900 -0.060 0.000 1.275 31 G CA -0.582 44.464 45.100 -0.091 0.000 0.871 31 G HN 0.506 nan 8.290 nan 0.000 0.603 32 E N -1.584 118.578 120.200 -0.064 0.000 2.473 32 E HA 0.405 4.755 4.350 -0.000 0.000 0.204 32 E C 0.585 177.178 176.600 -0.011 0.000 0.994 32 E CA 0.620 57.002 56.400 -0.030 0.000 0.945 32 E CB 1.339 31.017 29.700 -0.037 0.000 0.990 32 E HN 0.667 nan 8.360 nan 0.000 0.493 33 V N 2.097 121.991 119.914 -0.034 0.000 2.524 33 V HA 0.282 4.402 4.120 -0.000 0.000 0.297 33 V C -0.800 175.270 176.094 -0.040 0.000 1.035 33 V CA -1.058 61.233 62.300 -0.015 0.000 0.867 33 V CB 1.789 33.601 31.823 -0.018 0.000 1.004 33 V HN -0.048 nan 8.190 nan 0.000 0.426 34 Q N 3.838 123.619 119.800 -0.032 0.000 2.243 34 Q HA 0.556 4.896 4.340 -0.000 0.000 0.252 34 Q C -0.362 175.585 176.000 -0.090 0.000 0.909 34 Q CA -0.411 55.351 55.803 -0.068 0.000 0.922 34 Q CB 2.550 31.240 28.738 -0.081 0.000 1.215 34 Q HN 0.693 nan 8.270 nan 0.000 0.427 35 I N 2.516 123.023 120.570 -0.104 0.000 2.294 35 I HA 0.098 4.268 4.170 -0.000 0.000 0.295 35 I C 0.056 176.061 176.117 -0.186 0.000 1.098 35 I CA -0.379 60.847 61.300 -0.123 0.000 1.277 35 I CB 0.497 38.444 38.000 -0.088 0.000 1.434 35 I HN 0.124 nan 8.210 nan 0.000 0.498 36 V N 5.628 125.360 119.914 -0.303 0.000 2.644 36 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 36 V C 0.164 175.964 176.094 -0.489 0.000 1.053 36 V CA 0.047 62.080 62.300 -0.446 0.000 0.987 36 V CB 2.013 33.470 31.823 -0.610 0.000 1.006 36 V HN 0.754 nan 8.190 nan 0.000 0.472 37 S N 1.880 117.378 115.700 -0.337 0.000 2.546 37 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 37 S C -0.322 174.229 174.600 -0.082 0.000 1.121 37 S CA -0.098 57.996 58.200 -0.176 0.000 0.887 37 S CB 1.953 65.096 63.200 -0.095 0.000 1.094 37 S HN 1.040 nan 8.310 nan 0.000 0.474 38 T N 0.476 115.054 114.554 0.040 0.000 2.735 38 T HA 0.771 5.121 4.350 -0.000 0.000 0.262 38 T C 1.226 175.958 174.700 0.053 0.000 0.955 38 T CA -0.077 62.067 62.100 0.073 0.000 1.022 38 T CB 0.584 69.551 68.868 0.164 0.000 1.455 38 T HN 0.698 nan 8.240 nan 0.000 0.583 39 A N 0.169 123.020 122.820 0.051 0.000 2.072 39 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 39 A C 2.304 179.916 177.584 0.046 0.000 1.156 39 A CA 1.577 53.636 52.037 0.037 0.000 0.701 39 A CB -1.327 17.689 19.000 0.028 0.000 0.816 39 A HN 0.979 nan 8.150 nan 0.000 0.458 40 T N -2.191 112.401 114.554 0.064 0.000 2.983 40 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 40 T C 0.857 175.608 174.700 0.084 0.000 1.037 40 T CA 0.613 62.751 62.100 0.063 0.000 1.142 40 T CB -0.211 68.690 68.868 0.055 0.000 0.876 40 T HN 0.675 nan 8.240 nan 0.000 0.455 41 Q N -0.258 119.623 119.800 0.135 0.000 2.687 41 Q HA 0.663 5.003 4.340 -0.000 0.000 0.305 41 Q C -1.396 174.761 176.000 0.261 0.000 1.006 41 Q CA -1.121 54.789 55.803 0.179 0.000 0.763 41 Q CB 1.756 30.597 28.738 0.171 0.000 1.506 41 Q HN 0.070 nan 8.270 nan 0.000 0.459 42 T N -0.013 114.712 114.554 0.285 0.000 2.900 42 T HA 0.790 5.140 4.350 -0.000 0.000 0.295 42 T C -1.485 173.442 174.700 0.378 0.000 1.044 42 T CA -0.350 61.873 62.100 0.204 0.000 0.995 42 T CB 1.001 69.904 68.868 0.059 0.000 1.072 42 T HN 0.585 nan 8.240 nan 0.000 0.473 43 F N 1.847 121.808 119.950 0.018 0.000 3.630 43 F HA 0.772 5.299 4.527 -0.000 0.000 0.329 43 F C -2.176 173.637 175.800 0.022 0.000 1.149 43 F CA -1.486 56.528 58.000 0.024 0.000 0.876 43 F CB 0.522 39.548 39.000 0.043 0.000 1.619 43 F HN 0.496 nan 8.300 nan 0.000 0.515 44 L N 0.976 122.305 121.223 0.177 0.000 2.323 44 L HA 0.931 5.271 4.340 -0.000 0.000 0.265 44 L C -0.844 176.104 176.870 0.131 0.000 1.012 44 L CA -1.332 53.544 54.840 0.060 0.000 0.820 44 L CB 1.898 44.010 42.059 0.089 0.000 1.334 44 L HN 0.939 nan 8.230 nan 0.000 0.427 45 A N 0.538 123.408 122.820 0.083 0.000 2.375 45 A HA 0.743 5.063 4.320 -0.000 0.000 0.295 45 A C -0.638 177.034 177.584 0.147 0.000 1.066 45 A CA -0.420 51.722 52.037 0.176 0.000 0.722 45 A CB 1.398 20.508 19.000 0.183 0.000 1.206 45 A HN 0.615 nan 8.150 nan 0.000 0.435 46 T N 1.219 115.891 114.554 0.196 0.000 2.829 46 T HA 0.389 4.739 4.350 -0.000 0.000 0.282 46 T C -0.246 174.580 174.700 0.210 0.000 0.990 46 T CA -0.232 61.965 62.100 0.162 0.000 1.028 46 T CB 0.825 69.780 68.868 0.145 0.000 0.951 46 T HN 0.633 nan 8.240 nan 0.000 0.460 47 C N 4.445 123.831 119.300 0.144 0.000 2.227 47 C HA 0.504 4.964 4.460 -0.000 0.000 0.333 47 C C 0.337 175.425 174.990 0.162 0.000 1.145 47 C CA -0.881 58.226 59.018 0.148 0.000 1.643 47 C CB -2.073 25.714 27.740 0.078 0.000 2.185 47 C HN 0.718 nan 8.230 nan 0.000 0.497 48 I N 4.063 124.794 120.570 0.269 0.000 2.410 48 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 48 I C -0.388 175.873 176.117 0.239 0.000 1.009 48 I CA -0.241 61.192 61.300 0.221 0.000 1.111 48 I CB 0.996 39.115 38.000 0.198 0.000 1.262 48 I HN 0.562 nan 8.210 nan 0.000 0.443 49 N N 5.309 124.099 118.700 0.150 0.000 2.641 49 N HA -0.183 4.557 4.740 -0.000 0.000 0.267 49 N C 0.919 176.508 175.510 0.133 0.000 1.087 49 N CA 1.366 54.495 53.050 0.132 0.000 0.731 49 N CB -0.839 37.730 38.487 0.136 0.000 0.886 49 N HN 1.145 nan 8.380 nan 0.000 0.547 50 G N -2.699 106.160 108.800 0.098 0.000 2.196 50 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.268 50 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.268 50 G C 0.100 175.037 174.900 0.062 0.000 0.975 50 G CA 0.678 45.823 45.100 0.075 0.000 0.648 50 G HN 0.696 nan 8.290 nan 0.000 0.538 51 V N -0.181 119.773 119.914 0.067 0.000 2.680 51 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 51 V C 0.418 176.460 176.094 -0.086 0.000 1.052 51 V CA -0.450 61.803 62.300 -0.078 0.000 0.908 51 V CB 1.997 33.655 31.823 -0.276 0.000 1.001 51 V HN 0.560 nan 8.190 nan 0.000 0.431 52 C N 5.826 125.076 119.300 -0.084 0.000 2.146 52 C HA 0.537 4.997 4.460 -0.000 0.000 0.338 52 C C -0.347 174.696 174.990 0.089 0.000 1.074 52 C CA -0.971 58.100 59.018 0.088 0.000 1.527 52 C CB -1.605 26.243 27.740 0.180 0.000 1.915 52 C HN 0.795 nan 8.230 nan 0.000 0.453 53 W N 3.762 125.153 121.300 0.151 0.000 2.313 53 W HA 0.561 5.221 4.660 0.000 0.000 0.328 53 W C 0.832 177.426 176.519 0.124 0.000 1.197 53 W CA 0.077 57.473 57.345 0.084 0.000 1.235 53 W CB 1.135 30.615 29.460 0.033 0.000 1.158 53 W HN 0.573 nan 8.180 nan 0.000 0.578 54 T N 0.419 115.180 114.554 0.345 0.000 2.787 54 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 54 T C -1.446 173.368 174.700 0.191 0.000 1.221 54 T CA -0.742 61.544 62.100 0.311 0.000 1.006 54 T CB 1.172 70.311 68.868 0.452 0.000 1.328 54 T HN 0.177 nan 8.240 nan 0.000 0.509 55 V N 3.661 123.635 119.914 0.101 0.000 2.488 55 V HA 0.284 4.404 4.120 -0.000 0.000 0.277 55 V C 0.952 176.924 176.094 -0.203 0.000 1.046 55 V CA -0.065 62.143 62.300 -0.153 0.000 0.986 55 V CB 0.564 32.108 31.823 -0.464 0.000 0.989 55 V HN 0.941 nan 8.190 nan 0.000 0.475 56 Y N 6.391 126.574 120.300 -0.196 0.000 2.151 56 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 56 Y C 2.182 178.010 175.900 -0.119 0.000 1.166 56 Y CA 2.481 60.511 58.100 -0.115 0.000 1.163 56 Y CB -0.183 38.248 38.460 -0.048 0.000 0.974 56 Y HN 0.890 nan 8.280 nan 0.000 0.511 57 H N -2.099 116.948 119.070 -0.039 0.000 2.611 57 H HA 0.207 4.763 4.556 -0.000 0.000 0.283 57 H C 1.245 176.382 175.328 -0.318 0.000 1.075 57 H CA 0.590 56.550 56.048 -0.148 0.000 1.184 57 H CB -0.284 29.436 29.762 -0.070 0.000 1.294 57 H HN 0.510 nan 8.280 nan 0.000 0.619 58 G N -0.088 108.436 108.800 -0.461 0.000 2.645 58 G HA2 0.181 4.141 3.960 -0.000 0.000 0.210 58 G HA3 0.181 4.141 3.960 -0.000 0.000 0.210 58 G C 1.531 176.358 174.900 -0.121 0.000 1.304 58 G CA 0.307 44.986 45.100 -0.702 0.000 0.556 58 G HN 0.424 nan 8.290 nan 0.000 1.003 59 A N 0.205 123.062 122.820 0.062 0.000 2.021 59 A HA 0.500 4.820 4.320 -0.000 0.000 0.216 59 A C 2.030 179.598 177.584 -0.026 0.000 1.163 59 A CA 1.605 53.796 52.037 0.257 0.000 0.676 59 A CB -0.817 18.396 19.000 0.355 0.000 0.818 59 A HN 1.850 nan 8.150 nan 0.000 0.453 60 G N -1.200 107.365 108.800 -0.392 0.000 2.574 60 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.286 60 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.286 60 G C 0.711 175.391 174.900 -0.368 0.000 1.212 60 G CA 0.777 45.489 45.100 -0.648 0.000 0.979 60 G HN 0.853 nan 8.290 nan 0.000 0.557 61 T N 1.602 116.093 114.554 -0.105 0.000 3.248 61 T HA 0.389 4.739 4.350 -0.000 0.000 0.271 61 T C 1.218 175.967 174.700 0.082 0.000 1.005 61 T CA 0.382 62.506 62.100 0.040 0.000 0.902 61 T CB -0.337 68.594 68.868 0.104 0.000 1.102 61 T HN 0.551 nan 8.240 nan 0.000 0.548 62 R N 1.393 121.961 120.500 0.114 0.000 2.822 62 R HA 0.361 4.701 4.340 -0.000 0.000 0.277 62 R C 0.640 177.130 176.300 0.317 0.000 1.102 62 R CA 0.025 56.231 56.100 0.176 0.000 1.207 62 R CB 0.227 30.635 30.300 0.181 0.000 1.139 62 R HN 0.331 nan 8.270 nan 0.000 0.557 63 T N -1.713 112.983 114.554 0.237 0.000 2.945 63 T HA 0.510 4.860 4.350 -0.000 0.000 0.286 63 T C 0.152 174.844 174.700 -0.013 0.000 1.025 63 T CA -0.859 61.384 62.100 0.238 0.000 1.039 63 T CB 1.187 70.109 68.868 0.090 0.000 1.068 63 T HN 0.455 nan 8.240 nan 0.000 0.497 64 I N 1.481 121.805 120.570 -0.410 0.000 2.428 64 I HA 0.598 4.768 4.170 -0.000 0.000 0.296 64 I C 0.359 176.238 176.117 -0.396 0.000 0.985 64 I CA -1.055 59.794 61.300 -0.751 0.000 1.260 64 I CB 1.081 38.116 38.000 -1.609 0.000 1.389 64 I HN 0.979 nan 8.210 nan 0.000 0.484 65 A N 5.781 128.417 122.820 -0.307 0.000 2.409 65 A HA 0.528 4.848 4.320 -0.000 0.000 0.262 65 A C -0.055 177.413 177.584 -0.193 0.000 1.113 65 A CA 0.080 52.000 52.037 -0.195 0.000 0.790 65 A CB 0.172 19.082 19.000 -0.150 0.000 1.046 65 A HN 0.784 nan 8.150 nan 0.000 0.496 66 S N 2.265 117.881 115.700 -0.141 0.000 2.704 66 S HA 0.748 5.218 4.470 -0.000 0.000 0.296 66 S C -2.295 172.256 174.600 -0.082 0.000 1.138 66 S CA -1.032 57.098 58.200 -0.117 0.000 0.875 66 S CB 1.758 64.892 63.200 -0.109 0.000 1.151 66 S HN 0.345 nan 8.310 nan 0.000 0.500 67 P HA -0.001 nan 4.420 nan 0.000 0.221 67 P C 0.294 177.569 177.300 -0.043 0.000 1.150 67 P CA 1.081 64.151 63.100 -0.050 0.000 0.800 67 P CB -0.087 31.588 31.700 -0.043 0.000 0.787 68 K N 0.374 120.748 120.400 -0.043 0.000 2.708 68 K HA 0.362 4.682 4.320 -0.000 0.000 0.219 68 K C 0.963 177.542 176.600 -0.036 0.000 1.068 68 K CA 0.112 56.378 56.287 -0.035 0.000 1.212 68 K CB -0.122 32.360 32.500 -0.030 0.000 0.978 68 K HN 0.134 nan 8.250 nan 0.000 0.475 69 G N 1.996 110.770 108.800 -0.044 0.000 2.660 69 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 69 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 69 G C -2.910 171.957 174.900 -0.055 0.000 1.345 69 G CA -1.238 43.836 45.100 -0.043 0.000 0.877 69 G HN 0.019 nan 8.290 nan 0.000 0.549 70 P HA 0.427 nan 4.420 nan 0.000 0.268 70 P C -0.194 177.083 177.300 -0.039 0.000 1.205 70 P CA -0.284 62.785 63.100 -0.051 0.000 0.771 70 P CB 1.181 32.867 31.700 -0.024 0.000 0.858 71 V N 5.339 125.221 119.914 -0.053 0.000 2.384 71 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 71 V C 0.389 176.545 176.094 0.103 0.000 1.020 71 V CA -0.772 61.524 62.300 -0.006 0.000 0.850 71 V CB 1.199 32.993 31.823 -0.049 0.000 0.987 71 V HN 0.401 nan 8.190 nan 0.000 0.436 72 I N 3.899 124.531 120.570 0.104 0.000 2.692 72 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 72 I C 0.860 177.094 176.117 0.194 0.000 1.159 72 I CA 0.115 61.494 61.300 0.132 0.000 1.423 72 I CB 0.341 38.370 38.000 0.048 0.000 1.380 72 I HN 0.700 nan 8.210 nan 0.000 0.580 73 Q N 4.891 124.786 119.800 0.159 0.000 2.395 73 Q HA 0.049 4.389 4.340 -0.000 0.000 0.271 73 Q C 0.992 176.888 176.000 -0.173 0.000 1.026 73 Q CA 0.189 55.929 55.803 -0.105 0.000 0.900 73 Q CB 0.821 29.372 28.738 -0.311 0.000 1.266 73 Q HN 0.627 nan 8.270 nan 0.000 0.430 74 M N -0.342 119.071 119.600 -0.311 0.000 2.465 74 M HA 0.210 4.690 4.480 -0.000 0.000 0.249 74 M C -0.844 174.929 176.300 -0.879 0.000 1.130 74 M CA 0.623 55.595 55.300 -0.548 0.000 1.067 74 M CB 0.589 32.828 32.600 -0.601 0.000 1.394 74 M HN 0.376 nan 8.290 nan 0.000 0.483 75 Y N 0.031 120.197 120.300 -0.224 0.000 2.479 75 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 75 Y C -0.713 175.117 175.900 -0.118 0.000 1.055 75 Y CA -0.964 57.058 58.100 -0.130 0.000 1.023 75 Y CB 2.006 40.413 38.460 -0.088 0.000 1.287 75 Y HN -0.070 nan 8.280 nan 0.000 0.447 76 T N 2.663 117.288 114.554 0.119 0.000 2.916 76 T HA 0.442 4.792 4.350 -0.000 0.000 0.305 76 T C -1.281 173.449 174.700 0.050 0.000 1.119 76 T CA -1.062 61.093 62.100 0.091 0.000 1.008 76 T CB 1.662 70.578 68.868 0.081 0.000 1.129 76 T HN 0.584 nan 8.240 nan 0.000 0.480 77 N N 2.063 120.728 118.700 -0.058 0.000 3.111 77 N HA 0.080 4.820 4.740 -0.000 0.000 0.200 77 N C 0.895 176.182 175.510 -0.371 0.000 1.464 77 N CA 0.011 52.975 53.050 -0.143 0.000 0.758 77 N CB 0.898 39.368 38.487 -0.029 0.000 1.548 77 N HN 0.330 nan 8.380 nan 0.000 0.595 78 V N 0.688 120.218 119.914 -0.639 0.000 2.363 78 V HA -0.264 3.856 4.120 -0.000 0.000 0.254 78 V C 1.696 177.560 176.094 -0.384 0.000 1.074 78 V CA 1.869 63.652 62.300 -0.862 0.000 1.069 78 V CB -0.130 31.343 31.823 -0.583 0.000 0.659 78 V HN 0.510 nan 8.190 nan 0.000 0.455 79 D N -0.736 119.525 120.400 -0.232 0.000 2.137 79 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 79 D C 2.279 178.515 176.300 -0.106 0.000 0.970 79 D CA 0.848 54.768 54.000 -0.134 0.000 0.837 79 D CB -0.172 40.568 40.800 -0.100 0.000 0.981 79 D HN 0.424 nan 8.370 nan 0.000 0.475 80 Q N 0.576 120.312 119.800 -0.107 0.000 2.472 80 Q HA -0.050 4.290 4.340 -0.000 0.000 0.208 80 Q C -0.193 175.771 176.000 -0.061 0.000 0.958 80 Q CA 0.257 56.011 55.803 -0.082 0.000 0.932 80 Q CB 0.077 28.767 28.738 -0.079 0.000 1.007 80 Q HN 0.212 nan 8.270 nan 0.000 0.508 81 D N -0.270 120.089 120.400 -0.069 0.000 2.716 81 D HA -0.172 4.468 4.640 -0.000 0.000 0.239 81 D C -1.300 175.041 176.300 0.068 0.000 1.125 81 D CA 0.432 54.443 54.000 0.019 0.000 0.681 81 D CB -1.109 39.733 40.800 0.070 0.000 1.070 81 D HN 0.172 nan 8.370 nan 0.000 0.432 82 L N -0.861 120.406 121.223 0.075 0.000 2.371 82 L HA 0.835 5.175 4.340 -0.000 0.000 0.262 82 L C 0.046 177.050 176.870 0.223 0.000 1.006 82 L CA -1.167 53.766 54.840 0.154 0.000 0.818 82 L CB 2.218 44.348 42.059 0.119 0.000 1.354 82 L HN 0.015 nan 8.230 nan 0.000 0.415 83 V N -1.476 118.560 119.914 0.203 0.000 3.147 83 V HA 1.066 5.186 4.120 -0.000 0.000 0.306 83 V C -0.788 175.186 176.094 -0.200 0.000 1.209 83 V CA -0.327 61.952 62.300 -0.035 0.000 1.023 83 V CB 1.966 33.625 31.823 -0.272 0.000 1.059 83 V HN 0.833 nan 8.190 nan 0.000 0.435 84 G N 1.380 109.847 108.800 -0.555 0.000 2.759 84 G HA2 0.627 4.587 3.960 -0.000 0.000 0.297 84 G HA3 0.627 4.587 3.960 -0.000 0.000 0.297 84 G C -1.742 172.806 174.900 -0.587 0.000 1.434 84 G CA -0.556 44.101 45.100 -0.738 0.000 0.980 84 G HN 0.820 nan 8.290 nan 0.000 0.531 85 W N 0.273 121.436 121.300 -0.229 0.000 2.929 85 W HA 0.459 5.119 4.660 -0.000 0.000 0.345 85 W C -2.462 173.955 176.519 -0.170 0.000 1.151 85 W CA -2.006 55.241 57.345 -0.164 0.000 1.111 85 W CB 1.858 31.255 29.460 -0.107 0.000 1.449 85 W HN 0.277 nan 8.180 nan 0.000 0.572 86 P HA 0.092 nan 4.420 nan 0.000 0.271 86 P C -0.202 177.126 177.300 0.046 0.000 1.216 86 P CA 0.253 63.377 63.100 0.041 0.000 0.771 86 P CB 0.372 32.084 31.700 0.021 0.000 0.864 87 A N 6.424 129.261 122.820 0.028 0.000 2.566 87 A HA 0.177 4.497 4.320 -0.000 0.000 0.245 87 A C -1.661 175.922 177.584 -0.000 0.000 1.056 87 A CA -0.691 51.361 52.037 0.025 0.000 0.757 87 A CB -1.247 17.770 19.000 0.030 0.000 0.979 87 A HN 0.439 nan 8.150 nan 0.000 0.508 88 P HA 0.020 nan 4.420 nan 0.000 0.266 88 P C -0.433 176.848 177.300 -0.032 0.000 1.195 88 P CA -0.005 63.066 63.100 -0.048 0.000 0.768 88 P CB 0.382 32.035 31.700 -0.079 0.000 0.838 89 Q N 1.323 121.104 119.800 -0.032 0.000 2.239 89 Q HA 0.305 4.645 4.340 -0.000 0.000 0.286 89 Q C 1.327 177.313 176.000 -0.024 0.000 1.102 89 Q CA 2.124 57.914 55.803 -0.022 0.000 0.936 89 Q CB -0.603 28.121 28.738 -0.023 0.000 1.127 89 Q HN 0.833 nan 8.270 nan 0.000 0.380 90 G N 1.579 110.369 108.800 -0.017 0.000 2.699 90 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.198 90 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.198 90 G C 0.151 175.042 174.900 -0.016 0.000 1.033 90 G CA -0.040 45.050 45.100 -0.017 0.000 0.728 90 G HN 0.907 nan 8.290 nan 0.000 0.484 91 S N 0.579 116.268 115.700 -0.018 0.000 2.596 91 S HA 0.690 5.160 4.470 -0.000 0.000 0.260 91 S C 0.207 174.803 174.600 -0.007 0.000 1.336 91 S CA 0.163 58.353 58.200 -0.016 0.000 0.993 91 S CB 1.358 64.550 63.200 -0.012 0.000 0.923 91 S HN 0.633 nan 8.310 nan 0.000 0.567 92 R N 0.130 120.625 120.500 -0.008 0.000 2.670 92 R HA 0.569 4.909 4.340 -0.000 0.000 0.289 92 R C -0.867 175.435 176.300 0.004 0.000 0.965 92 R CA -0.516 55.582 56.100 -0.004 0.000 0.899 92 R CB 2.217 32.508 30.300 -0.014 0.000 1.173 92 R HN 0.691 nan 8.270 nan 0.000 0.456 93 S N 2.239 117.947 115.700 0.014 0.000 2.608 93 S HA 0.499 4.969 4.470 -0.000 0.000 0.291 93 S C -0.016 174.589 174.600 0.009 0.000 1.146 93 S CA -0.771 57.447 58.200 0.030 0.000 1.043 93 S CB 1.100 64.333 63.200 0.055 0.000 1.037 93 S HN 0.305 nan 8.310 nan 0.000 0.520 94 L N 1.770 123.002 121.223 0.014 0.000 2.431 94 L HA 0.570 4.910 4.340 -0.000 0.000 0.260 94 L C 0.587 177.463 176.870 0.010 0.000 1.098 94 L CA -0.632 54.191 54.840 -0.029 0.000 0.800 94 L CB 1.032 43.078 42.059 -0.023 0.000 1.210 94 L HN 0.700 nan 8.230 nan 0.000 0.465 95 T N -1.759 112.795 114.554 -0.001 0.000 2.908 95 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 95 T C -2.729 172.069 174.700 0.164 0.000 1.034 95 T CA -2.301 59.864 62.100 0.108 0.000 1.010 95 T CB 1.787 70.766 68.868 0.184 0.000 1.068 95 T HN 0.180 nan 8.240 nan 0.000 0.481 96 P HA 0.231 nan 4.420 nan 0.000 0.269 96 P C -0.038 177.331 177.300 0.115 0.000 1.215 96 P CA -0.655 62.499 63.100 0.091 0.000 0.780 96 P CB 0.327 32.050 31.700 0.038 0.000 0.898 97 C N 2.284 121.630 119.300 0.076 0.000 2.652 97 C HA 0.329 4.789 4.460 -0.000 0.000 0.412 97 C C 0.838 175.809 174.990 -0.032 0.000 1.294 97 C CA 0.652 59.684 59.018 0.024 0.000 2.127 97 C CB -1.094 26.663 27.740 0.028 0.000 2.691 97 C HN 0.724 nan 8.230 nan 0.000 0.615 98 T N 0.728 115.228 114.554 -0.090 0.000 3.823 98 T HA 0.256 4.606 4.350 -0.000 0.000 0.261 98 T C 0.006 174.662 174.700 -0.073 0.000 0.983 98 T CA -0.031 62.024 62.100 -0.074 0.000 1.151 98 T CB -0.800 68.017 68.868 -0.084 0.000 1.062 98 T HN 1.027 nan 8.240 nan 0.000 0.542 99 C N -1.867 117.401 119.300 -0.055 0.000 4.095 99 C HA 0.705 5.165 4.460 -0.000 0.000 0.327 99 C C 1.848 176.825 174.990 -0.020 0.000 1.811 99 C CA -0.142 58.852 59.018 -0.040 0.000 1.785 99 C CB -0.783 26.929 27.740 -0.046 0.000 3.120 99 C HN 0.984 nan 8.230 nan 0.000 0.621 100 G N 2.542 111.333 108.800 -0.016 0.000 2.416 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.301 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.301 100 G C 0.187 175.085 174.900 -0.004 0.000 0.985 100 G CA 1.055 46.152 45.100 -0.005 0.000 0.934 100 G HN 1.252 nan 8.290 nan 0.000 0.513 101 S N -1.227 114.469 115.700 -0.008 0.000 2.579 101 S HA 0.480 4.950 4.470 -0.000 0.000 0.275 101 S C 1.497 176.083 174.600 -0.023 0.000 1.345 101 S CA 0.556 58.749 58.200 -0.011 0.000 1.031 101 S CB 0.883 64.081 63.200 -0.004 0.000 0.892 101 S HN 0.478 nan 8.310 nan 0.000 0.529 102 S N 1.924 117.606 115.700 -0.030 0.000 2.559 102 S HA 0.197 4.667 4.470 -0.000 0.000 0.226 102 S C -0.806 173.742 174.600 -0.086 0.000 1.000 102 S CA -0.362 57.816 58.200 -0.036 0.000 0.948 102 S CB 0.048 63.240 63.200 -0.013 0.000 0.870 102 S HN 0.761 nan 8.310 nan 0.000 0.497 103 D N 2.128 122.456 120.400 -0.120 0.000 2.467 103 D HA 0.406 5.046 4.640 -0.000 0.000 0.220 103 D C -0.495 175.535 176.300 -0.450 0.000 1.103 103 D CA -0.076 53.783 54.000 -0.235 0.000 0.886 103 D CB 0.688 41.408 40.800 -0.134 0.000 1.025 103 D HN 0.187 nan 8.370 nan 0.000 0.514 104 L N 1.548 122.457 121.223 -0.522 0.000 2.358 104 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 104 L C -0.720 175.611 176.870 -0.899 0.000 1.032 104 L CA -1.137 53.366 54.840 -0.561 0.000 0.805 104 L CB 0.739 42.587 42.059 -0.352 0.000 1.253 104 L HN 0.240 nan 8.230 nan 0.000 0.452 105 Y N 0.934 121.190 120.300 -0.072 0.000 2.442 105 Y HA 0.538 5.088 4.550 -0.000 0.000 0.344 105 Y C -0.603 175.250 175.900 -0.078 0.000 0.976 105 Y CA -0.806 57.260 58.100 -0.057 0.000 1.040 105 Y CB 2.048 40.487 38.460 -0.034 0.000 1.228 105 Y HN 0.260 nan 8.280 nan 0.000 0.451 106 L N 3.713 124.965 121.223 0.048 0.000 2.305 106 L HA 0.736 5.076 4.340 -0.000 0.000 0.284 106 L C -1.323 175.549 176.870 0.003 0.000 1.013 106 L CA -0.657 54.165 54.840 -0.029 0.000 0.819 106 L CB 1.148 43.130 42.059 -0.129 0.000 1.227 106 L HN 0.432 nan 8.230 nan 0.000 0.417 107 V N 4.462 124.374 119.914 -0.003 0.000 2.385 107 V HA 0.408 4.528 4.120 -0.000 0.000 0.269 107 V C 0.761 176.834 176.094 -0.036 0.000 1.043 107 V CA -0.083 62.217 62.300 0.000 0.000 0.906 107 V CB 0.893 32.714 31.823 -0.002 0.000 0.995 107 V HN 0.939 nan 8.190 nan 0.000 0.467 108 T N 2.290 116.820 114.554 -0.040 0.000 2.902 108 T HA 0.285 4.635 4.350 -0.000 0.000 0.280 108 T C 1.159 175.740 174.700 -0.198 0.000 0.992 108 T CA -0.625 61.389 62.100 -0.143 0.000 1.015 108 T CB 1.111 69.877 68.868 -0.170 0.000 1.044 108 T HN 0.555 nan 8.240 nan 0.000 0.520 109 R N -0.142 120.141 120.500 -0.361 0.000 2.211 109 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 109 R C 0.894 176.963 176.300 -0.384 0.000 1.144 109 R CA 1.314 57.186 56.100 -0.381 0.000 0.992 109 R CB -0.393 29.631 30.300 -0.460 0.000 0.869 109 R HN 0.731 nan 8.270 nan 0.000 0.462 110 H N -0.765 118.262 119.070 -0.072 0.000 2.519 110 H HA 0.231 4.787 4.556 -0.000 0.000 0.289 110 H C 0.787 176.132 175.328 0.028 0.000 1.040 110 H CA 0.530 56.570 56.048 -0.013 0.000 1.165 110 H CB 0.562 30.326 29.762 0.003 0.000 1.462 110 H HN 0.275 nan 8.280 nan 0.000 0.555 111 A N 1.075 123.925 122.820 0.051 0.000 2.872 111 A HA -0.201 4.119 4.320 -0.000 0.000 0.273 111 A C -0.536 177.105 177.584 0.095 0.000 1.442 111 A CA 0.832 52.902 52.037 0.055 0.000 0.801 111 A CB -1.806 17.235 19.000 0.068 0.000 1.031 111 A HN 0.339 nan 8.150 nan 0.000 0.582 112 D N -0.465 120.014 120.400 0.132 0.000 2.168 112 D HA 0.472 5.112 4.640 -0.000 0.000 0.246 112 D C -0.039 176.332 176.300 0.118 0.000 1.050 112 D CA 0.263 54.358 54.000 0.159 0.000 0.857 112 D CB 1.914 42.890 40.800 0.293 0.000 1.169 112 D HN 0.694 nan 8.370 nan 0.000 0.453 113 V N 4.377 124.341 119.914 0.083 0.000 2.347 113 V HA 0.502 4.622 4.120 -0.000 0.000 0.280 113 V C -0.280 175.875 176.094 0.101 0.000 1.021 113 V CA -0.516 61.829 62.300 0.075 0.000 0.847 113 V CB 0.331 32.172 31.823 0.030 0.000 0.990 113 V HN 0.461 nan 8.190 nan 0.000 0.444 114 I N 5.596 126.237 120.570 0.119 0.000 2.530 114 I HA 0.764 4.934 4.170 -0.000 0.000 0.297 114 I C -2.661 173.538 176.117 0.138 0.000 1.011 114 I CA -2.664 58.703 61.300 0.112 0.000 1.107 114 I CB 2.467 40.512 38.000 0.075 0.000 1.285 114 I HN 0.381 nan 8.210 nan 0.000 0.436 115 P HA 0.192 nan 4.420 nan 0.000 0.280 115 P C -0.763 176.506 177.300 -0.051 0.000 1.244 115 P CA -0.132 62.996 63.100 0.046 0.000 0.784 115 P CB 1.682 33.447 31.700 0.107 0.000 0.913 116 V N 1.199 121.025 119.914 -0.147 0.000 2.569 116 V HA 0.525 4.645 4.120 -0.000 0.000 0.301 116 V C -0.232 175.789 176.094 -0.121 0.000 1.044 116 V CA -1.011 61.232 62.300 -0.095 0.000 0.874 116 V CB 2.099 33.878 31.823 -0.073 0.000 1.002 116 V HN 0.324 nan 8.190 nan 0.000 0.424 117 R N 3.150 123.614 120.500 -0.059 0.000 2.210 117 R HA 0.362 4.702 4.340 -0.000 0.000 0.338 117 R C 0.259 176.559 176.300 0.001 0.000 1.062 117 R CA -0.520 55.551 56.100 -0.048 0.000 0.902 117 R CB 0.713 30.998 30.300 -0.025 0.000 1.050 117 R HN 0.978 nan 8.270 nan 0.000 0.461 118 R N 2.913 123.414 120.500 0.002 0.000 2.504 118 R HA -0.081 4.259 4.340 -0.000 0.000 0.291 118 R C 0.226 176.564 176.300 0.064 0.000 0.974 118 R CA 0.758 56.905 56.100 0.078 0.000 1.077 118 R CB 0.455 30.795 30.300 0.068 0.000 0.926 118 R HN 0.400 nan 8.270 nan 0.000 0.407 119 R N 2.814 123.364 120.500 0.083 0.000 2.565 119 R HA 0.317 4.657 4.340 -0.000 0.000 0.347 119 R C 0.027 176.343 176.300 0.026 0.000 1.010 119 R CA 0.371 56.497 56.100 0.043 0.000 1.126 119 R CB 1.183 31.506 30.300 0.038 0.000 1.331 119 R HN 0.888 nan 8.270 nan 0.000 0.552 120 G N -0.304 108.516 108.800 0.033 0.000 2.344 120 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.282 120 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.282 120 G C -0.609 174.275 174.900 -0.027 0.000 1.281 120 G CA -0.488 44.606 45.100 -0.010 0.000 0.877 120 G HN -0.101 nan 8.290 nan 0.000 0.494 121 D N -0.082 120.263 120.400 -0.093 0.000 2.224 121 D HA 0.005 4.645 4.640 -0.000 0.000 0.205 121 D C 2.085 178.140 176.300 -0.409 0.000 0.965 121 D CA 1.936 55.853 54.000 -0.137 0.000 0.852 121 D CB 0.229 40.958 40.800 -0.118 0.000 0.947 121 D HN 0.483 nan 8.370 nan 0.000 0.494 122 S N -0.967 114.397 115.700 -0.560 0.000 2.893 122 S HA 0.262 4.732 4.470 -0.000 0.000 0.258 122 S C 0.585 174.675 174.600 -0.850 0.000 1.034 122 S CA -0.657 56.880 58.200 -1.105 0.000 1.167 122 S CB 1.247 64.088 63.200 -0.598 0.000 1.137 122 S HN -0.118 nan 8.310 nan 0.000 0.650 123 R N 0.825 121.133 120.500 -0.320 0.000 2.892 123 R HA 0.891 5.231 4.340 -0.000 0.000 0.265 123 R C -0.147 176.304 176.300 0.252 0.000 1.025 123 R CA -0.264 55.849 56.100 0.020 0.000 0.982 123 R CB 1.464 31.763 30.300 -0.002 0.000 1.185 123 R HN 0.338 nan 8.270 nan 0.000 0.484 124 G N -0.471 108.470 108.800 0.236 0.000 2.703 124 G HA2 0.381 4.341 3.960 -0.000 0.000 0.294 124 G HA3 0.381 4.341 3.960 -0.000 0.000 0.294 124 G C -1.433 173.531 174.900 0.108 0.000 1.451 124 G CA -0.365 44.842 45.100 0.178 0.000 0.869 124 G HN 0.323 nan 8.290 nan 0.000 0.516 125 S N 0.987 116.722 115.700 0.058 0.000 2.429 125 S HA 0.391 4.861 4.470 -0.000 0.000 0.302 125 S C 0.062 174.676 174.600 0.023 0.000 1.115 125 S CA -0.669 57.556 58.200 0.041 0.000 1.095 125 S CB 1.164 64.381 63.200 0.028 0.000 0.987 125 S HN 0.453 nan 8.310 nan 0.000 0.474 126 L N 4.661 125.902 121.223 0.030 0.000 2.597 126 L HA 0.108 4.448 4.340 -0.000 0.000 0.271 126 L C 1.290 178.165 176.870 0.010 0.000 1.157 126 L CA 0.354 55.204 54.840 0.016 0.000 0.928 126 L CB -0.623 41.450 42.059 0.024 0.000 1.216 126 L HN 0.785 nan 8.230 nan 0.000 0.481 127 L N 2.426 123.651 121.223 0.003 0.000 2.349 127 L HA -0.125 4.215 4.340 -0.000 0.000 0.220 127 L C 0.648 177.520 176.870 0.004 0.000 1.130 127 L CA 0.805 55.648 54.840 0.005 0.000 0.791 127 L CB -0.457 41.607 42.059 0.008 0.000 0.918 127 L HN 0.804 nan 8.230 nan 0.000 0.444 128 S N -1.346 114.354 115.700 0.000 0.000 2.461 128 S HA 0.404 4.874 4.470 -0.000 0.000 0.216 128 S C -2.516 172.074 174.600 -0.016 0.000 1.201 128 S CA -1.334 56.860 58.200 -0.010 0.000 1.171 128 S CB 1.029 64.219 63.200 -0.016 0.000 1.169 128 S HN -0.125 nan 8.310 nan 0.000 0.456 129 P HA 0.149 nan 4.420 nan 0.000 0.267 129 P C -0.687 176.602 177.300 -0.018 0.000 1.195 129 P CA -0.012 63.089 63.100 0.002 0.000 0.773 129 P CB 0.432 32.139 31.700 0.012 0.000 0.837 130 R N 1.408 121.909 120.500 0.001 0.000 2.837 130 R HA 0.550 4.890 4.340 -0.000 0.000 0.271 130 R C -2.539 173.794 176.300 0.055 0.000 0.993 130 R CA -2.368 53.721 56.100 -0.018 0.000 0.931 130 R CB 0.828 31.096 30.300 -0.054 0.000 1.206 130 R HN 0.353 nan 8.270 nan 0.000 0.474 131 P HA 0.189 nan 4.420 nan 0.000 0.277 131 P C 1.154 178.549 177.300 0.159 0.000 1.240 131 P CA -0.415 62.742 63.100 0.095 0.000 0.798 131 P CB 0.651 32.397 31.700 0.078 0.000 0.979 132 I N 0.428 121.080 120.570 0.137 0.000 2.335 132 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 132 I C 1.930 178.148 176.117 0.168 0.000 1.129 132 I CA 2.134 63.528 61.300 0.157 0.000 1.402 132 I CB -1.294 36.779 38.000 0.121 0.000 1.069 132 I HN 0.253 nan 8.210 nan 0.000 0.424 133 S N 0.865 116.655 115.700 0.150 0.000 2.400 133 S HA -0.306 4.164 4.470 -0.000 0.000 0.232 133 S C 2.094 176.809 174.600 0.192 0.000 1.025 133 S CA 1.346 59.632 58.200 0.144 0.000 0.993 133 S CB -1.230 62.039 63.200 0.115 0.000 0.808 133 S HN 0.734 nan 8.310 nan 0.000 0.478 134 Y N 1.969 122.339 120.300 0.115 0.000 2.133 134 Y HA 0.054 4.604 4.550 -0.000 0.000 0.287 134 Y C 1.973 178.008 175.900 0.226 0.000 1.134 134 Y CA 1.140 59.336 58.100 0.160 0.000 1.133 134 Y CB -0.568 37.948 38.460 0.093 0.000 0.987 134 Y HN 0.205 nan 8.280 nan 0.000 0.502 135 L N 1.312 122.607 121.223 0.120 0.000 2.456 135 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 135 L C 0.754 177.688 176.870 0.107 0.000 1.148 135 L CA 1.006 55.872 54.840 0.043 0.000 0.825 135 L CB -1.248 40.931 42.059 0.200 0.000 0.937 135 L HN 0.101 nan 8.230 nan 0.000 0.450 136 K N -0.397 120.069 120.400 0.110 0.000 2.489 136 K HA 0.250 4.570 4.320 -0.000 0.000 0.278 136 K C 1.236 177.875 176.600 0.064 0.000 1.000 136 K CA 0.715 57.071 56.287 0.116 0.000 1.012 136 K CB -0.012 32.553 32.500 0.108 0.000 0.903 136 K HN 0.268 nan 8.250 nan 0.000 0.485 137 G N 1.449 110.316 108.800 0.113 0.000 2.179 137 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 137 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 137 G C 0.679 175.640 174.900 0.102 0.000 0.977 137 G CA 0.482 45.646 45.100 0.106 0.000 0.641 137 G HN 0.549 nan 8.290 nan 0.000 0.533 138 S N 0.331 116.120 115.700 0.149 0.000 2.556 138 S HA 0.369 4.839 4.470 -0.000 0.000 0.216 138 S C 1.129 176.009 174.600 0.466 0.000 0.970 138 S CA 0.465 58.781 58.200 0.194 0.000 0.912 138 S CB 0.395 63.605 63.200 0.017 0.000 0.790 138 S HN 0.534 nan 8.310 nan 0.000 0.504 139 S N 1.255 117.184 115.700 0.382 0.000 2.516 139 S HA 0.440 4.910 4.470 -0.000 0.000 0.282 139 S C 1.324 176.078 174.600 0.257 0.000 1.286 139 S CA 0.421 58.751 58.200 0.217 0.000 1.066 139 S CB 0.795 64.003 63.200 0.014 0.000 0.884 139 S HN 0.669 nan 8.310 nan 0.000 0.491 140 G N 2.547 111.470 108.800 0.206 0.000 2.176 140 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.232 140 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.232 140 G C 0.394 175.422 174.900 0.212 0.000 0.986 140 G CA -0.285 44.948 45.100 0.222 0.000 0.643 140 G HN 1.079 nan 8.290 nan 0.000 0.522 141 G N 0.501 109.437 108.800 0.226 0.000 2.599 141 G HA2 0.620 4.580 3.960 -0.000 0.000 0.264 141 G HA3 0.620 4.580 3.960 -0.000 0.000 0.264 141 G C -1.904 173.070 174.900 0.124 0.000 1.200 141 G CA -0.324 44.867 45.100 0.151 0.000 0.896 141 G HN 0.323 nan 8.290 nan 0.000 0.536 142 P HA 0.382 nan 4.420 nan 0.000 0.284 142 P C -1.135 176.161 177.300 -0.008 0.000 1.258 142 P CA -0.628 62.492 63.100 0.034 0.000 0.824 142 P CB 2.003 33.717 31.700 0.023 0.000 1.038 143 L N 2.571 123.756 121.223 -0.063 0.000 2.324 143 L HA 0.308 4.648 4.340 -0.000 0.000 0.274 143 L C -0.326 176.484 176.870 -0.100 0.000 1.012 143 L CA -0.498 54.253 54.840 -0.149 0.000 0.859 143 L CB 0.960 42.789 42.059 -0.383 0.000 1.224 143 L HN 0.197 nan 8.230 nan 0.000 0.429 144 L N 3.026 124.241 121.223 -0.013 0.000 2.325 144 L HA 0.484 4.824 4.340 -0.000 0.000 0.279 144 L C 0.403 177.331 176.870 0.096 0.000 1.054 144 L CA -0.469 54.405 54.840 0.057 0.000 0.804 144 L CB 1.156 43.276 42.059 0.101 0.000 1.200 144 L HN 0.706 nan 8.230 nan 0.000 0.436 145 C N 2.070 121.429 119.300 0.099 0.000 2.480 145 C HA 0.421 4.881 4.460 -0.000 0.000 0.358 145 C C -0.998 174.130 174.990 0.230 0.000 1.309 145 C CA -1.274 57.802 59.018 0.096 0.000 2.465 145 C CB 0.411 28.192 27.740 0.067 0.000 2.379 145 C HN 0.776 nan 8.230 nan 0.000 0.642 146 P HA -0.080 nan 4.420 nan 0.000 0.221 146 P C 1.241 178.637 177.300 0.161 0.000 1.141 146 P CA 2.615 65.892 63.100 0.294 0.000 0.794 146 P CB -0.097 31.736 31.700 0.222 0.000 0.764 147 A N -1.495 121.428 122.820 0.172 0.000 2.238 147 A HA 0.457 4.777 4.320 -0.000 0.000 0.210 147 A C 1.633 179.369 177.584 0.255 0.000 1.179 147 A CA 0.754 52.916 52.037 0.208 0.000 0.827 147 A CB -0.876 18.246 19.000 0.204 0.000 0.856 147 A HN 0.232 nan 8.150 nan 0.000 0.488 148 G N -0.909 107.999 108.800 0.180 0.000 2.132 148 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.234 148 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.234 148 G C -0.086 174.763 174.900 -0.085 0.000 0.989 148 G CA 0.181 45.303 45.100 0.036 0.000 0.676 148 G HN 0.707 nan 8.290 nan 0.000 0.522 149 H N 0.037 119.123 119.070 0.026 0.000 2.479 149 H HA 0.607 5.163 4.556 -0.000 0.000 0.335 149 H C 0.726 176.057 175.328 0.004 0.000 1.142 149 H CA -0.153 55.904 56.048 0.015 0.000 1.234 149 H CB 1.792 31.562 29.762 0.013 0.000 1.503 149 H HN 0.485 nan 8.280 nan 0.000 0.510 150 A N 2.443 125.312 122.820 0.083 0.000 2.524 150 A HA 0.164 4.484 4.320 -0.000 0.000 0.250 150 A C 0.898 178.493 177.584 0.019 0.000 1.078 150 A CA -0.182 51.873 52.037 0.031 0.000 0.761 150 A CB 0.057 19.067 19.000 0.017 0.000 1.012 150 A HN 0.554 nan 8.150 nan 0.000 0.500 151 V N 2.509 122.405 119.914 -0.031 0.000 3.151 151 V HA 0.436 4.556 4.120 -0.000 0.000 0.241 151 V C 1.243 177.306 176.094 -0.050 0.000 1.173 151 V CA 1.247 63.517 62.300 -0.051 0.000 1.154 151 V CB -0.014 31.736 31.823 -0.122 0.000 0.898 151 V HN 1.251 nan 8.190 nan 0.000 0.473 152 G N -0.481 108.251 108.800 -0.113 0.000 2.495 152 G HA2 0.552 4.512 3.960 -0.000 0.000 0.294 152 G HA3 0.552 4.512 3.960 -0.000 0.000 0.294 152 G C -2.556 172.346 174.900 0.002 0.000 1.397 152 G CA -0.488 44.609 45.100 -0.006 0.000 0.790 152 G HN -0.094 nan 8.290 nan 0.000 0.486 153 L N 0.548 121.847 121.223 0.127 0.000 2.356 153 L HA 0.571 4.911 4.340 -0.000 0.000 0.277 153 L C -0.378 176.648 176.870 0.259 0.000 0.996 153 L CA -1.016 53.911 54.840 0.145 0.000 0.822 153 L CB 1.348 43.465 42.059 0.096 0.000 1.256 153 L HN 0.533 nan 8.230 nan 0.000 0.413 154 F N 3.916 123.926 119.950 0.100 0.000 2.602 154 F HA 0.108 4.635 4.527 -0.000 0.000 0.385 154 F C 1.256 177.140 175.800 0.139 0.000 1.063 154 F CA 0.704 58.784 58.000 0.132 0.000 1.233 154 F CB 0.378 39.431 39.000 0.088 0.000 1.067 154 F HN 0.672 nan 8.300 nan 0.000 0.564 155 R N 3.741 124.035 120.500 -0.344 0.000 2.197 155 R HA 0.595 4.935 4.340 -0.000 0.000 0.188 155 R C -0.589 175.423 176.300 -0.480 0.000 1.015 155 R CA 0.640 56.566 56.100 -0.290 0.000 1.132 155 R CB 0.305 30.573 30.300 -0.052 0.000 1.134 155 R HN 0.678 nan 8.270 nan 0.000 0.560 156 A N 0.261 122.761 122.820 -0.533 0.000 2.566 156 A HA 0.779 5.099 4.320 -0.000 0.000 0.292 156 A C -1.638 175.849 177.584 -0.163 0.000 1.112 156 A CA -0.505 51.315 52.037 -0.362 0.000 0.707 156 A CB 1.700 20.599 19.000 -0.167 0.000 1.302 156 A HN 0.333 nan 8.150 nan 0.000 0.409 157 A N 0.132 122.972 122.820 0.034 0.000 2.317 157 A HA 0.621 4.941 4.320 -0.000 0.000 0.327 157 A C -0.639 177.020 177.584 0.125 0.000 1.178 157 A CA -0.428 51.750 52.037 0.234 0.000 0.817 157 A CB 0.800 19.980 19.000 0.300 0.000 1.189 157 A HN 1.291 nan 8.150 nan 0.000 0.489 158 V N 2.875 122.869 119.914 0.133 0.000 2.322 158 V HA 0.290 4.410 4.120 -0.000 0.000 0.258 158 V C 0.217 176.358 176.094 0.078 0.000 1.074 158 V CA -0.399 61.950 62.300 0.080 0.000 0.909 158 V CB -0.979 30.887 31.823 0.072 0.000 1.090 158 V HN 1.024 nan 8.190 nan 0.000 0.486 159 C N 2.092 121.430 119.300 0.064 0.000 2.719 159 C HA 0.988 5.448 4.460 -0.000 0.000 0.327 159 C C 0.004 175.018 174.990 0.040 0.000 1.238 159 C CA -0.530 58.523 59.018 0.059 0.000 1.727 159 C CB 1.624 29.406 27.740 0.070 0.000 2.256 159 C HN 0.630 nan 8.230 nan 0.000 0.489 160 T N 1.880 116.457 114.554 0.037 0.000 3.105 160 T HA 0.567 4.917 4.350 -0.000 0.000 0.321 160 T C -0.234 174.482 174.700 0.027 0.000 1.135 160 T CA -0.532 61.584 62.100 0.027 0.000 1.053 160 T CB 1.124 70.005 68.868 0.022 0.000 1.133 160 T HN 0.860 nan 8.240 nan 0.000 0.463 161 R N 1.097 121.611 120.500 0.023 0.000 3.951 161 R HA -0.211 4.129 4.340 -0.000 0.000 0.352 161 R C 1.046 177.362 176.300 0.028 0.000 1.178 161 R CA 1.259 57.373 56.100 0.022 0.000 0.949 161 R CB -2.295 28.017 30.300 0.019 0.000 1.452 161 R HN 1.728 nan 8.270 nan 0.000 0.540 162 G N -1.597 107.224 108.800 0.035 0.000 2.141 162 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 162 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 162 G C -0.049 174.883 174.900 0.053 0.000 0.982 162 G CA 0.086 45.212 45.100 0.044 0.000 0.662 162 G HN 0.299 nan 8.290 nan 0.000 0.527 163 V N 0.653 120.597 119.914 0.050 0.000 2.531 163 V HA 0.783 4.903 4.120 -0.000 0.000 0.301 163 V C 0.517 176.648 176.094 0.061 0.000 1.034 163 V CA -0.377 61.955 62.300 0.053 0.000 0.865 163 V CB 1.750 33.595 31.823 0.037 0.000 0.995 163 V HN 1.160 nan 8.190 nan 0.000 0.424 164 A N 4.594 127.462 122.820 0.080 0.000 2.347 164 A HA 0.467 4.787 4.320 -0.000 0.000 0.287 164 A C 0.879 178.507 177.584 0.072 0.000 1.199 164 A CA -0.240 51.852 52.037 0.093 0.000 0.851 164 A CB 0.222 19.302 19.000 0.134 0.000 1.118 164 A HN 0.938 nan 8.150 nan 0.000 0.525 165 K N 1.844 122.283 120.400 0.064 0.000 2.168 165 K HA 0.319 4.639 4.320 -0.000 0.000 0.201 165 K C 0.817 177.453 176.600 0.060 0.000 1.049 165 K CA 1.220 57.537 56.287 0.050 0.000 0.974 165 K CB 0.217 32.741 32.500 0.040 0.000 0.792 165 K HN 0.737 nan 8.250 nan 0.000 0.463 166 A N 0.897 123.766 122.820 0.081 0.000 2.483 166 A HA 0.679 4.999 4.320 -0.000 0.000 0.286 166 A C -1.195 176.485 177.584 0.160 0.000 1.207 166 A CA -0.678 51.420 52.037 0.101 0.000 0.764 166 A CB 1.540 20.590 19.000 0.084 0.000 1.341 166 A HN -0.025 nan 8.150 nan 0.000 0.428 167 V N -1.546 118.493 119.914 0.207 0.000 2.888 167 V HA 0.705 4.824 4.120 -0.000 0.000 0.309 167 V C -1.298 174.986 176.094 0.317 0.000 1.114 167 V CA -0.633 61.873 62.300 0.344 0.000 0.940 167 V CB 1.596 33.691 31.823 0.453 0.000 1.021 167 V HN 0.920 nan 8.190 nan 0.000 0.426 168 D N 3.084 123.631 120.400 0.246 0.000 2.193 168 D HA 0.718 5.358 4.640 -0.000 0.000 0.244 168 D C -0.581 175.823 176.300 0.174 0.000 1.064 168 D CA -0.267 53.789 54.000 0.094 0.000 0.845 168 D CB 1.395 42.186 40.800 -0.015 0.000 1.148 168 D HN 0.680 nan 8.370 nan 0.000 0.464 169 F N 1.573 121.552 119.950 0.049 0.000 2.664 169 F HA 0.630 5.157 4.527 -0.000 0.000 0.329 169 F C -1.103 174.695 175.800 -0.003 0.000 1.090 169 F CA -1.356 56.671 58.000 0.045 0.000 0.978 169 F CB 0.874 39.934 39.000 0.101 0.000 1.378 169 F HN 0.107 nan 8.300 nan 0.000 0.495 170 I N 2.563 123.278 120.570 0.242 0.000 2.307 170 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 170 I C -2.491 173.739 176.117 0.187 0.000 1.021 170 I CA -2.075 59.270 61.300 0.075 0.000 1.224 170 I CB 1.163 39.168 38.000 0.008 0.000 1.376 170 I HN 0.274 nan 8.210 nan 0.000 0.470 171 P HA -0.003 nan 4.420 nan 0.000 0.266 171 P C 1.151 178.455 177.300 0.006 0.000 1.195 171 P CA -0.111 63.083 63.100 0.158 0.000 0.768 171 P CB 0.825 32.553 31.700 0.047 0.000 0.838 172 V N 2.430 122.339 119.914 -0.008 0.000 2.546 172 V HA -0.274 3.846 4.120 -0.000 0.000 0.254 172 V C 1.846 177.854 176.094 -0.144 0.000 1.076 172 V CA 1.972 64.208 62.300 -0.107 0.000 1.087 172 V CB -1.126 30.657 31.823 -0.066 0.000 0.674 172 V HN 0.585 nan 8.190 nan 0.000 0.470 173 E N 0.414 120.562 120.200 -0.087 0.000 2.118 173 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 173 E C 1.976 178.498 176.600 -0.129 0.000 0.992 173 E CA 1.275 57.621 56.400 -0.090 0.000 0.804 173 E CB -0.472 29.195 29.700 -0.054 0.000 0.741 173 E HN 0.607 nan 8.360 nan 0.000 0.458 174 N N -0.296 118.315 118.700 -0.149 0.000 2.381 174 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 174 N C 1.198 176.541 175.510 -0.278 0.000 1.025 174 N CA 0.490 53.437 53.050 -0.173 0.000 0.888 174 N CB -0.058 38.339 38.487 -0.150 0.000 0.965 174 N HN 0.075 nan 8.380 nan 0.000 0.438 175 L N 1.326 122.294 121.223 -0.424 0.000 1.988 175 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 175 L C 2.024 178.622 176.870 -0.454 0.000 1.071 175 L CA 1.517 55.885 54.840 -0.787 0.000 0.744 175 L CB -0.902 40.507 42.059 -1.083 0.000 0.893 175 L HN 0.168 nan 8.230 nan 0.000 0.433 176 E N -1.013 119.022 120.200 -0.275 0.000 2.070 176 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 176 E C 2.006 178.549 176.600 -0.095 0.000 1.004 176 E CA 1.958 58.280 56.400 -0.131 0.000 0.805 176 E CB -0.388 29.260 29.700 -0.086 0.000 0.744 176 E HN 0.475 nan 8.360 nan 0.000 0.451 177 T N 0.427 114.918 114.554 -0.105 0.000 2.708 177 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 177 T C 2.054 176.724 174.700 -0.050 0.000 1.037 177 T CA 1.738 63.798 62.100 -0.067 0.000 1.146 177 T CB -0.493 68.332 68.868 -0.071 0.000 0.865 177 T HN 0.184 nan 8.240 nan 0.000 0.435 178 T N 1.661 116.163 114.554 -0.086 0.000 2.849 178 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 178 T C 1.939 176.660 174.700 0.035 0.000 1.066 178 T CA 1.048 63.134 62.100 -0.023 0.000 1.130 178 T CB -0.304 68.540 68.868 -0.039 0.000 0.864 178 T HN 0.226 nan 8.240 nan 0.000 0.481 179 M N 0.946 120.516 119.600 -0.050 0.000 2.156 179 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 179 M C 2.233 178.620 176.300 0.144 0.000 1.067 179 M CA 1.365 56.642 55.300 -0.039 0.000 1.131 179 M CB -0.011 32.546 32.600 -0.071 0.000 1.368 179 M HN 0.068 nan 8.290 nan 0.000 0.416 180 R N 0.008 120.551 120.500 0.072 0.000 2.307 180 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 180 R C 0.134 176.476 176.300 0.071 0.000 1.000 180 R CA 0.752 56.896 56.100 0.073 0.000 1.023 180 R CB -0.248 30.075 30.300 0.038 0.000 0.908 180 R HN 0.404 nan 8.270 nan 0.000 0.473 181 S N 0.000 115.747 115.700 0.078 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.238 58.200 0.064 0.000 1.107 181 S CB 0.000 63.222 63.200 0.036 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517