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 3mlt_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.645 176.600 0.074 0.000 1.382 1 E CA 0.000 56.429 56.400 0.049 0.000 0.976 1 E CB 0.000 29.724 29.700 0.041 0.000 0.812 2 V N 2.279 122.245 119.914 0.088 0.000 2.390 2 V HA 0.295 4.415 4.120 -0.000 0.000 0.260 2 V C -0.102 176.064 176.094 0.121 0.000 1.043 2 V CA 0.519 62.902 62.300 0.138 0.000 1.047 2 V CB -1.255 30.628 31.823 0.101 0.000 1.066 2 V HN 0.532 nan 8.190 nan 0.000 0.481 3 Q N 4.847 124.737 119.800 0.150 0.000 2.553 3 Q HA 0.802 5.141 4.340 -0.000 0.000 0.293 3 Q C -1.756 174.330 176.000 0.143 0.000 1.038 3 Q CA -1.153 54.723 55.803 0.121 0.000 0.777 3 Q CB 2.668 31.456 28.738 0.084 0.000 1.487 3 Q HN 0.454 nan 8.270 nan 0.000 0.426 4 L N 1.333 122.624 121.223 0.113 0.000 2.356 4 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 4 L C -1.133 175.782 176.870 0.074 0.000 0.996 4 L CA -1.173 53.722 54.840 0.090 0.000 0.822 4 L CB 2.275 44.375 42.059 0.069 0.000 1.256 4 L HN 0.471 nan 8.230 nan 0.000 0.413 5 V N 3.040 122.983 119.914 0.048 0.000 2.325 5 V HA 0.263 4.382 4.120 -0.000 0.000 0.280 5 V C 0.087 176.209 176.094 0.047 0.000 1.016 5 V CA -0.648 61.682 62.300 0.050 0.000 0.818 5 V CB 1.472 33.315 31.823 0.034 0.000 1.019 5 V HN 0.731 nan 8.190 nan 0.000 0.434 6 E N 2.000 122.244 120.200 0.073 0.000 2.369 6 E HA 0.389 4.739 4.350 -0.000 0.000 0.255 6 E C 0.360 177.007 176.600 0.079 0.000 1.172 6 E CA -0.289 56.165 56.400 0.090 0.000 0.932 6 E CB 0.901 30.674 29.700 0.121 0.000 1.040 6 E HN 0.755 nan 8.360 nan 0.000 0.454 7 S N -0.167 115.589 115.700 0.092 0.000 2.645 7 S HA 0.396 4.866 4.470 -0.000 0.000 0.266 7 S C 0.587 175.224 174.600 0.061 0.000 1.258 7 S CA -0.750 57.494 58.200 0.074 0.000 0.990 7 S CB 0.993 64.244 63.200 0.086 0.000 0.967 7 S HN 0.608 nan 8.310 nan 0.000 0.556 8 G N -0.507 108.321 108.800 0.047 0.000 2.699 8 G HA2 0.464 4.423 3.960 -0.000 0.000 0.246 8 G HA3 0.464 4.423 3.960 -0.000 0.000 0.246 8 G C 0.465 175.386 174.900 0.035 0.000 1.219 8 G CA -0.387 44.736 45.100 0.038 0.000 0.866 8 G HN 0.963 nan 8.290 nan 0.000 0.572 9 G N -0.826 107.993 108.800 0.031 0.000 2.594 9 G HA2 0.481 4.441 3.960 -0.000 0.000 0.243 9 G HA3 0.481 4.441 3.960 -0.000 0.000 0.243 9 G C -0.375 174.543 174.900 0.030 0.000 1.229 9 G CA -0.282 44.838 45.100 0.032 0.000 0.843 9 G HN 0.466 nan 8.290 nan 0.000 0.578 10 E N -0.427 119.793 120.200 0.033 0.000 2.272 10 E HA 0.423 4.773 4.350 -0.000 0.000 0.269 10 E C -1.211 175.421 176.600 0.053 0.000 0.877 10 E CA -0.625 55.794 56.400 0.031 0.000 0.755 10 E CB 2.563 32.267 29.700 0.007 0.000 1.192 10 E HN 0.176 nan 8.360 nan 0.000 0.422 11 V N 3.333 123.286 119.914 0.065 0.000 2.444 11 V HA 0.468 4.587 4.120 -0.000 0.000 0.294 11 V C -0.180 175.965 176.094 0.085 0.000 1.022 11 V CA -0.687 61.675 62.300 0.105 0.000 0.850 11 V CB 1.638 33.551 31.823 0.149 0.000 0.992 11 V HN 0.426 nan 8.190 nan 0.000 0.426 12 K N 3.018 123.463 120.400 0.076 0.000 2.509 12 K HA 0.603 4.923 4.320 -0.000 0.000 0.266 12 K C -1.205 175.416 176.600 0.035 0.000 0.987 12 K CA -0.799 55.513 56.287 0.042 0.000 0.868 12 K CB 2.661 35.171 32.500 0.017 0.000 1.421 12 K HN 0.633 nan 8.250 nan 0.000 0.444 13 Q N 0.779 120.588 119.800 0.015 0.000 2.266 13 Q HA 0.482 4.822 4.340 -0.000 0.000 0.261 13 Q C -2.399 173.596 176.000 -0.008 0.000 0.985 13 Q CA -2.292 53.510 55.803 -0.002 0.000 0.873 13 Q CB 0.722 29.454 28.738 -0.010 0.000 1.306 13 Q HN 0.174 nan 8.270 nan 0.000 0.447 14 P HA -0.136 nan 4.420 nan 0.000 0.268 14 P C 0.889 178.179 177.300 -0.016 0.000 1.189 14 P CA 1.900 64.990 63.100 -0.016 0.000 0.771 14 P CB 0.206 31.893 31.700 -0.022 0.000 0.822 15 G N 0.550 109.340 108.800 -0.017 0.000 2.412 15 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 15 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 15 G C 0.249 175.138 174.900 -0.019 0.000 1.038 15 G CA 0.043 45.132 45.100 -0.018 0.000 0.628 15 G HN 0.616 nan 8.290 nan 0.000 0.531 16 Q N 1.090 120.880 119.800 -0.017 0.000 2.394 16 Q HA 0.490 4.830 4.340 -0.000 0.000 0.248 16 Q C 0.777 176.762 176.000 -0.025 0.000 0.992 16 Q CA 0.472 56.264 55.803 -0.018 0.000 0.888 16 Q CB 1.049 29.780 28.738 -0.013 0.000 1.257 16 Q HN 0.682 nan 8.270 nan 0.000 0.462 17 S N 1.068 116.750 115.700 -0.029 0.000 2.687 17 S HA 0.747 5.217 4.470 -0.000 0.000 0.283 17 S C -0.858 173.715 174.600 -0.046 0.000 1.170 17 S CA -0.831 57.345 58.200 -0.040 0.000 1.008 17 S CB 1.311 64.486 63.200 -0.042 0.000 1.026 17 S HN 0.432 nan 8.310 nan 0.000 0.541 18 L N 0.587 121.773 121.223 -0.062 0.000 2.641 18 L HA 0.540 4.880 4.340 -0.000 0.000 0.261 18 L C -1.248 175.568 176.870 -0.089 0.000 0.926 18 L CA -0.244 54.553 54.840 -0.070 0.000 0.917 18 L CB 1.854 43.865 42.059 -0.081 0.000 1.361 18 L HN 0.932 nan 8.230 nan 0.000 0.417 19 K N 5.818 126.173 120.400 -0.075 0.000 2.274 19 K HA 0.695 5.015 4.320 -0.000 0.000 0.262 19 K C -0.882 175.715 176.600 -0.005 0.000 0.961 19 K CA -0.728 55.519 56.287 -0.068 0.000 0.833 19 K CB 1.306 33.738 32.500 -0.114 0.000 1.102 19 K HN 0.739 nan 8.250 nan 0.000 0.436 20 I N 0.328 120.903 120.570 0.008 0.000 2.562 20 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 20 I C -0.222 176.031 176.117 0.226 0.000 1.003 20 I CA -0.590 60.752 61.300 0.070 0.000 1.127 20 I CB 2.005 39.997 38.000 -0.012 0.000 1.304 20 I HN 0.526 nan 8.210 nan 0.000 0.446 21 S N 4.548 120.392 115.700 0.240 0.000 2.648 21 S HA 0.696 5.166 4.470 -0.000 0.000 0.305 21 S C -0.726 173.991 174.600 0.195 0.000 1.094 21 S CA -0.689 57.641 58.200 0.216 0.000 0.983 21 S CB 1.728 65.025 63.200 0.161 0.000 1.101 21 S HN 0.981 nan 8.310 nan 0.000 0.514 22 c N 2.676 121.329 118.600 0.087 0.000 2.679 22 c HA 0.688 5.258 4.570 -0.000 0.000 0.354 22 c C -0.804 173.238 174.090 -0.080 0.000 1.067 22 c CA -0.537 55.812 56.329 0.034 0.000 1.317 22 c CB -0.311 42.181 42.510 -0.031 0.000 1.843 22 c HN 1.136 nan 8.230 nan 0.000 0.459 23 K N 4.376 124.724 120.400 -0.086 0.000 2.235 23 K HA 0.715 5.035 4.320 -0.000 0.000 0.266 23 K C -0.107 176.427 176.600 -0.111 0.000 0.980 23 K CA 0.014 56.203 56.287 -0.163 0.000 0.849 23 K CB 1.374 33.786 32.500 -0.146 0.000 1.098 23 K HN 0.768 nan 8.250 nan 0.000 0.445 24 S N 2.314 117.907 115.700 -0.177 0.000 2.541 24 S HA 0.538 5.008 4.470 -0.000 0.000 0.283 24 S C -0.382 174.129 174.600 -0.149 0.000 1.196 24 S CA -0.546 57.616 58.200 -0.062 0.000 1.062 24 S CB 1.194 64.432 63.200 0.064 0.000 1.009 24 S HN 0.761 nan 8.310 nan 0.000 0.502 25 S N 0.985 116.651 115.700 -0.058 0.000 2.627 25 S HA 0.830 5.300 4.470 -0.000 0.000 0.283 25 S C 0.713 175.312 174.600 -0.002 0.000 1.127 25 S CA -0.304 57.850 58.200 -0.077 0.000 0.863 25 S CB 0.822 64.001 63.200 -0.034 0.000 1.121 25 S HN 2.397 nan 8.310 nan 0.000 0.479 26 G N -0.023 108.770 108.800 -0.012 0.000 2.159 26 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.256 26 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.256 26 G C -0.267 174.737 174.900 0.173 0.000 0.977 26 G CA 0.979 46.126 45.100 0.078 0.000 0.652 26 G HN 2.012 nan 8.290 nan 0.000 0.531 27 Y N -2.367 117.961 120.300 0.046 0.000 2.744 27 Y HA 0.718 5.268 4.550 -0.000 0.000 0.330 27 Y C -0.676 175.263 175.900 0.064 0.000 1.263 27 Y CA -1.640 56.490 58.100 0.050 0.000 1.065 27 Y CB 0.244 38.739 38.460 0.057 0.000 1.306 27 Y HN -0.099 nan 8.280 nan 0.000 0.459 28 N N 2.177 120.961 118.700 0.140 0.000 2.508 28 N HA 0.078 4.818 4.740 -0.000 0.000 0.253 28 N C 0.280 175.782 175.510 -0.014 0.000 1.145 28 N CA -0.084 52.977 53.050 0.019 0.000 0.973 28 N CB 0.078 38.599 38.487 0.058 0.000 1.305 28 N HN 0.794 nan 8.380 nan 0.000 0.506 29 F N 2.671 122.380 119.950 -0.403 0.000 2.147 29 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 29 F C 1.657 177.415 175.800 -0.070 0.000 1.084 29 F CA 1.465 59.276 58.000 -0.315 0.000 1.268 29 F CB 0.078 38.885 39.000 -0.323 0.000 1.009 29 F HN 0.436 nan 8.300 nan 0.000 0.486 30 L N -0.289 120.881 121.223 -0.089 0.000 2.187 30 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 30 L C 1.050 177.787 176.870 -0.222 0.000 1.100 30 L CA 1.593 56.333 54.840 -0.167 0.000 0.765 30 L CB -0.681 41.348 42.059 -0.050 0.000 0.904 30 L HN 0.131 nan 8.230 nan 0.000 0.437 31 D N -1.259 119.059 120.400 -0.137 0.000 2.395 31 D HA 0.103 4.743 4.640 -0.000 0.000 0.213 31 D C 0.065 176.288 176.300 -0.128 0.000 1.110 31 D CA 0.278 54.203 54.000 -0.126 0.000 0.835 31 D CB 0.728 41.489 40.800 -0.066 0.000 0.965 31 D HN -0.037 nan 8.370 nan 0.000 0.505 32 S N 0.176 115.798 115.700 -0.130 0.000 2.561 32 S HA 0.288 4.758 4.470 -0.000 0.000 0.303 32 S C -0.671 173.874 174.600 -0.092 0.000 1.110 32 S CA -0.830 57.325 58.200 -0.075 0.000 1.034 32 S CB 1.145 64.322 63.200 -0.037 0.000 1.010 32 S HN 0.091 nan 8.310 nan 0.000 0.482 33 W N 2.855 124.084 121.300 -0.117 0.000 2.231 33 W HA 0.250 4.910 4.660 -0.000 0.000 0.341 33 W C 0.149 176.640 176.519 -0.047 0.000 1.298 33 W CA 0.108 57.412 57.345 -0.068 0.000 1.266 33 W CB 0.130 29.568 29.460 -0.036 0.000 1.172 33 W HN 0.413 nan 8.180 nan 0.000 0.568 34 I N 3.052 123.746 120.570 0.207 0.000 2.377 34 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 34 I C 0.869 177.098 176.117 0.185 0.000 0.987 34 I CA -0.130 61.234 61.300 0.106 0.000 1.185 34 I CB 0.929 38.921 38.000 -0.014 0.000 1.341 34 I HN 0.447 nan 8.210 nan 0.000 0.455 35 G N 4.603 113.455 108.800 0.086 0.000 2.489 35 G HA2 0.616 4.576 3.960 -0.000 0.000 0.327 35 G HA3 0.616 4.576 3.960 -0.000 0.000 0.327 35 G C -2.089 172.606 174.900 -0.341 0.000 1.189 35 G CA -0.405 44.736 45.100 0.069 0.000 0.962 35 G HN 0.536 nan 8.290 nan 0.000 0.486 36 W N -0.313 120.956 121.300 -0.053 0.000 2.998 36 W HA 0.589 5.249 4.660 -0.000 0.000 0.335 36 W C -0.858 175.594 176.519 -0.111 0.000 1.110 36 W CA -0.613 56.691 57.345 -0.070 0.000 1.230 36 W CB 2.766 32.178 29.460 -0.081 0.000 1.405 36 W HN 0.365 nan 8.180 nan 0.000 0.493 37 V N 3.440 123.500 119.914 0.243 0.000 2.851 37 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 37 V C -0.463 175.710 176.094 0.131 0.000 1.129 37 V CA -1.257 61.147 62.300 0.174 0.000 0.932 37 V CB 2.048 34.052 31.823 0.301 0.000 1.024 37 V HN 0.487 nan 8.190 nan 0.000 0.426 38 R N 2.630 123.088 120.500 -0.069 0.000 2.604 38 R HA 0.611 4.951 4.340 -0.000 0.000 0.287 38 R C -1.132 175.145 176.300 -0.039 0.000 0.970 38 R CA -0.515 55.407 56.100 -0.296 0.000 0.946 38 R CB 1.942 31.971 30.300 -0.452 0.000 1.127 38 R HN 0.826 nan 8.270 nan 0.000 0.473 39 Q N 4.035 123.803 119.800 -0.053 0.000 2.295 39 Q HA 0.311 4.651 4.340 -0.000 0.000 0.259 39 Q C -0.974 175.045 176.000 0.032 0.000 0.966 39 Q CA -0.555 55.287 55.803 0.065 0.000 0.763 39 Q CB 1.674 30.540 28.738 0.213 0.000 1.283 39 Q HN 0.598 nan 8.270 nan 0.000 0.445 40 I N 5.443 126.041 120.570 0.046 0.000 2.471 40 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 40 I C -1.967 174.192 176.117 0.069 0.000 1.079 40 I CA -1.744 59.591 61.300 0.059 0.000 1.398 40 I CB 0.629 38.666 38.000 0.062 0.000 1.403 40 I HN 0.349 nan 8.210 nan 0.000 0.530 41 P HA -0.192 nan 4.420 nan 0.000 0.255 41 P C 0.895 178.237 177.300 0.070 0.000 1.123 41 P CA 1.229 64.377 63.100 0.079 0.000 0.766 41 P CB 0.027 31.780 31.700 0.088 0.000 0.705 42 G N 1.698 110.537 108.800 0.065 0.000 2.175 42 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.265 42 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.265 42 G C 0.250 175.180 174.900 0.050 0.000 0.979 42 G CA 0.337 45.470 45.100 0.055 0.000 0.663 42 G HN 0.514 nan 8.290 nan 0.000 0.533 43 K N 0.088 120.521 120.400 0.055 0.000 2.280 43 K HA 0.722 5.042 4.320 -0.000 0.000 0.234 43 K C 0.926 177.558 176.600 0.054 0.000 1.028 43 K CA -0.114 56.205 56.287 0.054 0.000 0.882 43 K CB 0.634 33.169 32.500 0.058 0.000 1.194 43 K HN 0.319 nan 8.250 nan 0.000 0.458 44 G N 0.076 108.909 108.800 0.055 0.000 2.588 44 G HA2 0.447 4.407 3.960 -0.000 0.000 0.281 44 G HA3 0.447 4.407 3.960 -0.000 0.000 0.281 44 G C -0.234 174.708 174.900 0.069 0.000 1.236 44 G CA -0.779 44.352 45.100 0.051 0.000 0.969 44 G HN 0.319 nan 8.290 nan 0.000 0.504 45 L N -0.271 120.990 121.223 0.063 0.000 2.426 45 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 45 L C 0.459 177.409 176.870 0.133 0.000 1.169 45 L CA 0.050 54.948 54.840 0.096 0.000 0.836 45 L CB 0.761 42.864 42.059 0.074 0.000 1.112 45 L HN 0.499 nan 8.230 nan 0.000 0.465 46 E N 1.800 122.095 120.200 0.158 0.000 2.241 46 E HA 0.158 4.508 4.350 -0.000 0.000 0.263 46 E C -1.667 175.059 176.600 0.210 0.000 0.882 46 E CA -0.766 55.755 56.400 0.202 0.000 0.769 46 E CB 1.388 31.210 29.700 0.204 0.000 1.185 46 E HN 0.486 nan 8.360 nan 0.000 0.415 47 W N 6.340 127.686 121.300 0.077 0.000 2.272 47 W HA 0.305 4.965 4.660 -0.000 0.000 0.318 47 W C -0.307 176.200 176.519 -0.020 0.000 1.255 47 W CA -0.086 57.277 57.345 0.029 0.000 1.200 47 W CB 0.571 30.069 29.460 0.065 0.000 1.170 47 W HN 0.650 nan 8.180 nan 0.000 0.549 48 I N 3.849 123.873 120.570 -0.910 0.000 3.565 48 I HA 0.462 4.632 4.170 -0.000 0.000 0.287 48 I C 1.182 176.556 176.117 -1.239 0.000 1.193 48 I CA 0.461 61.114 61.300 -1.079 0.000 1.402 48 I CB 0.044 37.508 38.000 -0.893 0.000 1.284 48 I HN 0.564 nan 8.210 nan 0.000 0.454 49 G N 1.498 109.502 108.800 -1.328 0.000 2.340 49 G HA2 0.458 4.418 3.960 -0.000 0.000 0.298 49 G HA3 0.458 4.418 3.960 -0.000 0.000 0.298 49 G C -1.634 173.375 174.900 0.182 0.000 1.498 49 G CA -0.669 43.985 45.100 -0.744 0.000 0.847 49 G HN 0.142 nan 8.290 nan 0.000 0.594 50 I N -1.226 119.609 120.570 0.443 0.000 2.740 50 I HA 0.931 5.101 4.170 -0.000 0.000 0.303 50 I C -0.295 176.146 176.117 0.540 0.000 1.044 50 I CA -1.176 60.456 61.300 0.553 0.000 1.064 50 I CB 2.344 40.682 38.000 0.562 0.000 1.249 50 I HN 0.799 nan 8.210 nan 0.000 0.433 51 I N 2.986 123.900 120.570 0.573 0.000 3.939 51 I HA 0.594 4.764 4.170 -0.000 0.000 0.268 51 I C -2.465 173.668 176.117 0.027 0.000 1.087 51 I CA -1.599 59.906 61.300 0.342 0.000 1.350 51 I CB 2.687 40.805 38.000 0.197 0.000 1.285 51 I HN 0.444 nan 8.210 nan 0.000 0.417 52 P HA 0.242 nan 4.420 nan 0.000 0.392 52 P C -0.062 177.118 177.300 -0.199 0.000 1.177 52 P CA 0.195 63.096 63.100 -0.330 0.000 1.405 52 P CB 0.687 31.892 31.700 -0.824 0.000 1.457 53 D N 1.114 121.365 120.400 -0.249 0.000 2.123 53 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 53 D C 0.684 176.922 176.300 -0.104 0.000 0.976 53 D CA 1.628 55.539 54.000 -0.148 0.000 0.831 53 D CB 0.023 40.729 40.800 -0.157 0.000 0.974 53 D HN 0.096 nan 8.370 nan 0.000 0.469 54 D N -2.361 117.957 120.400 -0.137 0.000 2.527 54 D HA 0.177 4.817 4.640 -0.000 0.000 0.224 54 D C -0.007 176.251 176.300 -0.069 0.000 1.217 54 D CA -0.015 53.935 54.000 -0.083 0.000 0.819 54 D CB 0.285 41.039 40.800 -0.076 0.000 1.061 54 D HN -0.077 nan 8.370 nan 0.000 0.515 55 S N -0.201 115.441 115.700 -0.096 0.000 3.476 55 S HA -0.213 4.257 4.470 -0.000 0.000 0.309 55 S C 0.031 174.617 174.600 -0.024 0.000 1.222 55 S CA 0.787 58.963 58.200 -0.041 0.000 0.922 55 S CB -1.704 61.511 63.200 0.025 0.000 1.023 55 S HN 0.615 nan 8.310 nan 0.000 0.591 56 D N 1.147 121.496 120.400 -0.086 0.000 2.423 56 D HA 0.588 5.228 4.640 -0.000 0.000 0.238 56 D C 0.085 176.456 176.300 0.120 0.000 1.142 56 D CA 1.209 55.208 54.000 -0.001 0.000 0.884 56 D CB 0.887 41.685 40.800 -0.005 0.000 1.199 56 D HN 0.611 nan 8.370 nan 0.000 0.438 57 A N 3.246 126.181 122.820 0.191 0.000 2.594 57 A HA 0.542 4.862 4.320 -0.000 0.000 0.295 57 A C -1.442 176.158 177.584 0.026 0.000 1.071 57 A CA -0.666 51.500 52.037 0.215 0.000 0.685 57 A CB 1.472 20.524 19.000 0.086 0.000 1.285 57 A HN 0.688 nan 8.150 nan 0.000 0.405 58 H N 1.014 120.206 119.070 0.204 0.000 3.108 58 H HA 0.330 4.886 4.556 -0.000 0.000 0.329 58 H C -1.668 173.753 175.328 0.154 0.000 0.978 58 H CA -0.052 56.147 56.048 0.253 0.000 1.413 58 H CB 1.146 31.080 29.762 0.288 0.000 1.670 58 H HN 0.636 nan 8.280 nan 0.000 0.512 59 Y N 0.925 121.344 120.300 0.198 0.000 2.301 59 Y HA 0.045 4.595 4.550 -0.000 0.000 0.325 59 Y C 1.267 177.120 175.900 -0.078 0.000 1.203 59 Y CA -0.008 58.082 58.100 -0.018 0.000 1.255 59 Y CB 1.174 39.648 38.460 0.023 0.000 1.232 59 Y HN 0.469 nan 8.280 nan 0.000 0.501 60 S N 4.758 120.279 115.700 -0.299 0.000 2.552 60 S HA 0.014 4.484 4.470 -0.000 0.000 0.289 60 S C -1.317 173.418 174.600 0.225 0.000 1.304 60 S CA -1.167 57.034 58.200 0.002 0.000 1.063 60 S CB 0.439 63.676 63.200 0.062 0.000 0.848 60 S HN 0.527 nan 8.310 nan 0.000 0.499 61 P HA -0.031 nan 4.420 nan 0.000 0.222 61 P C 1.091 178.451 177.300 0.100 0.000 1.147 61 P CA 0.786 63.984 63.100 0.163 0.000 0.790 61 P CB -0.081 31.709 31.700 0.150 0.000 0.780 62 S N -1.266 114.502 115.700 0.114 0.000 2.474 62 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 62 S C 1.069 175.484 174.600 -0.308 0.000 0.997 62 S CA 0.984 59.144 58.200 -0.068 0.000 0.949 62 S CB -0.669 62.508 63.200 -0.039 0.000 0.766 62 S HN 0.195 nan 8.310 nan 0.000 0.517 63 F N 0.470 120.433 119.950 0.022 0.000 2.746 63 F HA 0.315 4.842 4.527 -0.000 0.000 0.320 63 F C 0.668 176.466 175.800 -0.002 0.000 1.097 63 F CA -0.621 57.392 58.000 0.021 0.000 1.195 63 F CB 0.464 39.479 39.000 0.025 0.000 1.056 63 F HN 0.007 nan 8.300 nan 0.000 0.562 64 E N 0.543 120.803 120.200 0.100 0.000 2.220 64 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 64 E C 1.180 177.678 176.600 -0.171 0.000 1.099 64 E CA 0.965 57.303 56.400 -0.102 0.000 0.907 64 E CB 0.096 29.773 29.700 -0.037 0.000 1.022 64 E HN 0.483 nan 8.360 nan 0.000 0.428 65 G N 4.359 112.994 108.800 -0.276 0.000 2.358 65 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.224 65 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.224 65 G C 1.045 175.884 174.900 -0.102 0.000 1.073 65 G CA 0.239 45.230 45.100 -0.181 0.000 0.635 65 G HN 0.568 nan 8.290 nan 0.000 0.509 66 Q N 0.404 120.168 119.800 -0.060 0.000 2.500 66 Q HA 0.358 4.697 4.340 -0.000 0.000 0.213 66 Q C 0.458 176.475 176.000 0.028 0.000 0.974 66 Q CA 1.407 57.198 55.803 -0.020 0.000 0.918 66 Q CB 0.124 28.839 28.738 -0.038 0.000 0.980 66 Q HN 0.614 nan 8.270 nan 0.000 0.505 67 V N -1.408 118.523 119.914 0.029 0.000 3.242 67 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 67 V C -1.357 174.768 176.094 0.052 0.000 1.352 67 V CA -0.566 61.767 62.300 0.056 0.000 1.052 67 V CB 2.719 34.629 31.823 0.144 0.000 1.101 67 V HN -0.069 nan 8.190 nan 0.000 0.446 68 T N 4.637 119.229 114.554 0.063 0.000 2.906 68 T HA 0.542 4.891 4.350 -0.000 0.000 0.302 68 T C -0.483 174.278 174.700 0.103 0.000 1.002 68 T CA -0.270 61.904 62.100 0.122 0.000 0.988 68 T CB 0.966 69.853 68.868 0.032 0.000 0.972 68 T HN 0.513 nan 8.240 nan 0.000 0.447 69 M N 3.069 122.793 119.600 0.207 0.000 2.249 69 M HA 0.581 5.061 4.480 -0.000 0.000 0.351 69 M C 0.410 176.801 176.300 0.152 0.000 1.180 69 M CA -0.256 55.077 55.300 0.055 0.000 1.127 69 M CB 1.193 33.779 32.600 -0.024 0.000 1.546 69 M HN 0.725 nan 8.290 nan 0.000 0.461 70 S N 1.575 117.392 115.700 0.195 0.000 2.625 70 S HA 0.895 5.365 4.470 -0.000 0.000 0.271 70 S C -0.973 173.824 174.600 0.328 0.000 1.161 70 S CA -0.889 57.446 58.200 0.225 0.000 0.820 70 S CB 1.810 65.119 63.200 0.182 0.000 1.137 70 S HN 0.846 nan 8.310 nan 0.000 0.470 71 V N -1.540 118.562 119.914 0.314 0.000 3.087 71 V HA 0.801 4.920 4.120 -0.000 0.000 0.306 71 V C -1.991 174.287 176.094 0.306 0.000 1.187 71 V CA -0.665 61.837 62.300 0.336 0.000 0.999 71 V CB 2.008 34.021 31.823 0.317 0.000 1.049 71 V HN 1.040 nan 8.190 nan 0.000 0.431 72 D N 1.839 122.388 120.400 0.248 0.000 2.454 72 D HA 0.410 5.050 4.640 -0.000 0.000 0.247 72 D C 0.780 177.123 176.300 0.071 0.000 1.129 72 D CA -0.431 53.677 54.000 0.180 0.000 0.877 72 D CB 1.898 42.850 40.800 0.254 0.000 1.082 72 D HN 0.682 nan 8.370 nan 0.000 0.537 73 K N 0.812 121.287 120.400 0.126 0.000 2.113 73 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 73 K C 1.838 178.447 176.600 0.016 0.000 1.047 73 K CA 1.594 57.960 56.287 0.133 0.000 0.928 73 K CB 0.048 32.616 32.500 0.113 0.000 0.716 73 K HN 0.402 nan 8.250 nan 0.000 0.446 74 S N 1.180 116.881 115.700 0.003 0.000 2.453 74 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 74 S C 1.803 176.361 174.600 -0.071 0.000 1.005 74 S CA 0.887 59.074 58.200 -0.023 0.000 0.949 74 S CB -0.522 62.677 63.200 -0.002 0.000 0.774 74 S HN 0.475 nan 8.310 nan 0.000 0.510 75 I N -3.089 117.413 120.570 -0.113 0.000 4.025 75 I HA 0.468 4.638 4.170 -0.000 0.000 0.336 75 I C 0.286 176.191 176.117 -0.353 0.000 1.390 75 I CA -0.476 60.722 61.300 -0.169 0.000 1.099 75 I CB -0.055 37.888 38.000 -0.096 0.000 1.049 75 I HN 0.053 nan 8.210 nan 0.000 0.394 76 S N 1.080 116.446 115.700 -0.558 0.000 3.641 76 S HA -0.143 4.327 4.470 -0.000 0.000 0.346 76 S C 0.278 174.087 174.600 -1.318 0.000 1.074 76 S CA 1.199 58.657 58.200 -1.236 0.000 1.026 76 S CB -1.685 61.078 63.200 -0.729 0.000 0.908 76 S HN 0.770 nan 8.310 nan 0.000 0.479 77 T N 1.343 115.368 114.554 -0.882 0.000 2.824 77 T HA 0.745 5.095 4.350 -0.000 0.000 0.282 77 T C 0.126 174.540 174.700 -0.478 0.000 0.993 77 T CA 0.119 61.842 62.100 -0.628 0.000 0.967 77 T CB 1.893 70.424 68.868 -0.562 0.000 0.960 77 T HN 0.508 nan 8.240 nan 0.000 0.441 78 A N 2.772 125.469 122.820 -0.205 0.000 2.269 78 A HA 0.920 5.240 4.320 -0.000 0.000 0.327 78 A C -1.480 176.108 177.584 0.007 0.000 1.112 78 A CA -0.691 51.400 52.037 0.091 0.000 0.865 78 A CB 0.879 20.128 19.000 0.415 0.000 1.227 78 A HN 0.863 nan 8.150 nan 0.000 0.498 79 Y N -1.217 119.333 120.300 0.416 0.000 2.544 79 Y HA 0.563 5.113 4.550 -0.000 0.000 0.342 79 Y C -0.900 174.893 175.900 -0.179 0.000 1.062 79 Y CA -0.721 57.469 58.100 0.150 0.000 1.023 79 Y CB 2.346 40.846 38.460 0.068 0.000 1.308 79 Y HN 0.609 nan 8.280 nan 0.000 0.457 80 L N 2.835 123.904 121.223 -0.256 0.000 2.385 80 L HA 0.573 4.912 4.340 -0.000 0.000 0.273 80 L C -1.217 175.494 176.870 -0.265 0.000 0.990 80 L CA -0.467 54.046 54.840 -0.545 0.000 0.821 80 L CB 2.040 43.438 42.059 -1.102 0.000 1.279 80 L HN 0.717 nan 8.230 nan 0.000 0.412 81 Q N 4.106 123.797 119.800 -0.182 0.000 2.321 81 Q HA 0.850 5.190 4.340 -0.000 0.000 0.270 81 Q C -2.118 173.822 176.000 -0.100 0.000 1.032 81 Q CA -0.263 55.468 55.803 -0.120 0.000 0.784 81 Q CB 1.672 30.359 28.738 -0.085 0.000 1.264 81 Q HN 0.710 nan 8.270 nan 0.000 0.448 82 L N 2.331 123.541 121.223 -0.021 0.000 2.506 82 L HA 0.596 4.936 4.340 -0.000 0.000 0.257 82 L C -1.074 175.793 176.870 -0.006 0.000 0.964 82 L CA -0.699 54.134 54.840 -0.012 0.000 0.836 82 L CB 2.447 44.497 42.059 -0.015 0.000 1.384 82 L HN 0.668 nan 8.230 nan 0.000 0.410 83 Q N 0.941 120.744 119.800 0.005 0.000 2.544 83 Q HA 0.577 4.917 4.340 -0.000 0.000 0.291 83 Q C 0.045 176.054 176.000 0.014 0.000 1.068 83 Q CA 0.114 55.918 55.803 0.002 0.000 0.785 83 Q CB 2.442 31.178 28.738 -0.005 0.000 1.481 83 Q HN 0.747 nan 8.270 nan 0.000 0.430 84 A N 1.262 124.085 122.820 0.006 0.000 1.859 84 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 84 A C 1.779 179.383 177.584 0.034 0.000 1.198 84 A CA 2.809 54.853 52.037 0.013 0.000 0.629 84 A CB -1.230 17.768 19.000 -0.003 0.000 0.830 84 A HN 0.902 nan 8.150 nan 0.000 0.446 85 S N -0.447 115.270 115.700 0.028 0.000 2.584 85 S HA -0.097 4.373 4.470 -0.000 0.000 0.240 85 S C 0.698 175.349 174.600 0.086 0.000 0.975 85 S CA 1.382 59.606 58.200 0.041 0.000 0.949 85 S CB -0.647 62.560 63.200 0.012 0.000 0.761 85 S HN 0.523 nan 8.310 nan 0.000 0.536 86 D N 1.484 121.947 120.400 0.105 0.000 2.355 86 D HA 0.082 4.721 4.640 -0.000 0.000 0.218 86 D C 0.223 176.678 176.300 0.259 0.000 1.004 86 D CA 0.423 54.537 54.000 0.189 0.000 0.880 86 D CB -0.060 40.815 40.800 0.125 0.000 0.911 86 D HN 0.380 nan 8.370 nan 0.000 0.528 87 T N 0.374 115.037 114.554 0.181 0.000 2.946 87 T HA 0.452 4.802 4.350 -0.000 0.000 0.311 87 T C 0.590 175.428 174.700 0.231 0.000 1.063 87 T CA 0.453 62.666 62.100 0.189 0.000 1.139 87 T CB 1.058 70.000 68.868 0.124 0.000 0.994 87 T HN 0.274 nan 8.240 nan 0.000 0.547 88 G N 1.239 110.196 108.800 0.261 0.000 2.369 88 G HA2 0.266 4.226 3.960 -0.000 0.000 0.293 88 G HA3 0.266 4.226 3.960 -0.000 0.000 0.293 88 G C -1.604 173.411 174.900 0.191 0.000 1.301 88 G CA -1.047 44.145 45.100 0.153 0.000 0.913 88 G HN 0.695 nan 8.290 nan 0.000 0.540 89 K N 0.061 120.469 120.400 0.013 0.000 2.211 89 K HA 0.597 4.917 4.320 -0.000 0.000 0.275 89 K C -1.288 175.176 176.600 -0.226 0.000 1.024 89 K CA -0.565 55.687 56.287 -0.059 0.000 0.887 89 K CB 0.695 33.097 32.500 -0.164 0.000 1.084 89 K HN 0.397 nan 8.250 nan 0.000 0.463 90 Y N 3.597 123.763 120.300 -0.223 0.000 2.335 90 Y HA 0.331 4.881 4.550 -0.000 0.000 0.338 90 Y C -0.567 175.259 175.900 -0.123 0.000 0.977 90 Y CA -0.611 57.452 58.100 -0.061 0.000 1.114 90 Y CB 0.910 39.419 38.460 0.082 0.000 1.182 90 Y HN 0.383 nan 8.280 nan 0.000 0.463 91 F N 2.752 122.901 119.950 0.332 0.000 2.436 91 F HA 0.511 5.038 4.527 -0.000 0.000 0.340 91 F C 0.302 176.128 175.800 0.044 0.000 1.113 91 F CA -1.039 57.111 58.000 0.250 0.000 1.022 91 F CB 0.984 40.199 39.000 0.359 0.000 1.128 91 F HN 0.530 nan 8.300 nan 0.000 0.466 92 c N 1.244 119.786 118.600 -0.097 0.000 2.364 92 c HA 0.916 5.486 4.570 -0.000 0.000 0.356 92 c C 0.011 173.821 174.090 -0.467 0.000 1.201 92 c CA -0.412 55.475 56.329 -0.736 0.000 2.227 92 c CB 1.010 42.746 42.510 -1.291 0.000 2.387 92 c HN 0.942 nan 8.230 nan 0.000 0.546 93 T N 1.084 115.264 114.554 -0.623 0.000 2.889 93 T HA 0.463 4.813 4.350 -0.000 0.000 0.315 93 T C -1.271 173.248 174.700 -0.302 0.000 1.291 93 T CA -0.509 61.178 62.100 -0.688 0.000 1.028 93 T CB 1.342 69.204 68.868 -1.677 0.000 1.235 93 T HN 1.024 nan 8.240 nan 0.000 0.491 94 R N 3.514 123.897 120.500 -0.195 0.000 2.229 94 R HA 0.487 4.827 4.340 -0.000 0.000 0.328 94 R C -0.690 175.624 176.300 0.023 0.000 1.009 94 R CA -0.738 55.332 56.100 -0.051 0.000 0.864 94 R CB 0.534 30.745 30.300 -0.148 0.000 1.085 94 R HN 0.542 nan 8.270 nan 0.000 0.453 95 L N 6.045 127.266 121.223 -0.004 0.000 2.456 95 L HA 0.107 4.447 4.340 -0.000 0.000 0.277 95 L C -1.160 175.612 176.870 -0.163 0.000 1.124 95 L CA 0.276 54.912 54.840 -0.340 0.000 0.880 95 L CB -0.061 41.737 42.059 -0.436 0.000 1.192 95 L HN 0.512 nan 8.230 nan 0.000 0.463 96 Y N 4.817 124.935 120.300 -0.303 0.000 2.310 96 Y HA 0.449 4.998 4.550 -0.000 0.000 0.326 96 Y C -0.520 175.161 175.900 -0.365 0.000 1.151 96 Y CA -0.711 57.164 58.100 -0.375 0.000 1.195 96 Y CB 1.398 39.543 38.460 -0.525 0.000 1.210 96 Y HN 0.582 nan 8.280 nan 0.000 0.483 97 L N 7.105 127.813 121.223 -0.858 0.000 2.261 97 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 97 L C -1.626 174.872 176.870 -0.619 0.000 1.059 97 L CA 0.017 54.535 54.840 -0.538 0.000 0.816 97 L CB -0.633 41.194 42.059 -0.386 0.000 1.191 97 L HN 0.490 nan 8.230 nan 0.000 0.431 98 F N 4.447 124.329 119.950 -0.113 0.000 2.368 98 F HA 0.230 4.757 4.527 -0.000 0.000 0.362 98 F C 1.210 176.984 175.800 -0.045 0.000 1.137 98 F CA -0.277 57.723 58.000 0.001 0.000 1.161 98 F CB 0.659 39.699 39.000 0.065 0.000 1.265 98 F HN 0.622 nan 8.300 nan 0.000 0.530 99 E N 3.168 123.406 120.200 0.063 0.000 2.311 99 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 99 E C -0.691 175.935 176.600 0.043 0.000 1.115 99 E CA -0.313 56.098 56.400 0.018 0.000 1.140 99 E CB -0.274 29.402 29.700 -0.040 0.000 1.204 99 E HN 0.304 nan 8.360 nan 0.000 0.446 100 F N 3.443 123.470 119.950 0.129 0.000 2.490 100 F HA 0.029 4.556 4.527 -0.000 0.000 0.357 100 F C 1.489 177.380 175.800 0.152 0.000 1.166 100 F CA -0.172 57.839 58.000 0.020 0.000 1.116 100 F CB 0.575 39.512 39.000 -0.105 0.000 1.171 100 F HN 0.205 nan 8.300 nan 0.000 0.576 101 D N 2.672 123.189 120.400 0.195 0.000 2.262 101 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 101 D C 0.379 176.783 176.300 0.173 0.000 0.964 101 D CA 0.614 54.725 54.000 0.185 0.000 0.875 101 D CB 0.339 41.143 40.800 0.007 0.000 0.996 101 D HN 0.344 nan 8.370 nan 0.000 0.497 102 L N 0.607 121.836 121.223 0.011 0.000 2.296 102 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 102 L C -1.385 175.435 176.870 -0.083 0.000 1.023 102 L CA -0.745 54.106 54.840 0.020 0.000 0.812 102 L CB 1.586 43.601 42.059 -0.074 0.000 1.223 102 L HN -0.023 nan 8.230 nan 0.000 0.421 103 W N 2.828 124.131 121.300 0.006 0.000 2.656 103 W HA 0.561 5.221 4.660 -0.000 0.000 0.327 103 W C 0.625 177.174 176.519 0.050 0.000 1.041 103 W CA -0.311 57.033 57.345 -0.002 0.000 1.229 103 W CB 1.794 31.207 29.460 -0.079 0.000 1.397 103 W HN 0.534 nan 8.180 nan 0.000 0.479 104 G N 1.947 110.900 108.800 0.254 0.000 2.712 104 G HA2 0.120 4.080 3.960 -0.000 0.000 0.258 104 G HA3 0.120 4.080 3.960 -0.000 0.000 0.258 104 G C 0.679 175.799 174.900 0.367 0.000 1.241 104 G CA -0.286 44.958 45.100 0.240 0.000 0.923 104 G HN 0.527 nan 8.290 nan 0.000 0.548 105 Q N -0.144 119.818 119.800 0.270 0.000 2.365 105 Q HA 0.258 4.598 4.340 -0.000 0.000 0.203 105 Q C 0.795 176.954 176.000 0.265 0.000 0.929 105 Q CA 0.672 56.639 55.803 0.273 0.000 0.948 105 Q CB -0.501 28.333 28.738 0.160 0.000 1.043 105 Q HN 1.854 nan 8.270 nan 0.000 0.505 106 G N 0.743 109.657 108.800 0.190 0.000 2.764 106 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 106 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 106 G C -0.864 173.985 174.900 -0.085 0.000 1.258 106 G CA -0.141 44.795 45.100 -0.274 0.000 0.846 106 G HN 0.228 nan 8.290 nan 0.000 0.596 107 T N 3.171 117.698 114.554 -0.045 0.000 2.770 107 T HA 0.539 4.889 4.350 -0.000 0.000 0.283 107 T C 0.586 175.312 174.700 0.044 0.000 0.988 107 T CA -0.253 61.867 62.100 0.034 0.000 0.957 107 T CB 1.349 70.270 68.868 0.088 0.000 0.930 107 T HN 0.734 nan 8.240 nan 0.000 0.443 108 M N 4.587 124.209 119.600 0.038 0.000 2.185 108 M HA 0.482 4.962 4.480 -0.000 0.000 0.357 108 M C -1.195 175.157 176.300 0.087 0.000 1.260 108 M CA -0.220 55.123 55.300 0.072 0.000 1.124 108 M CB -0.138 32.495 32.600 0.056 0.000 1.600 108 M HN 0.535 nan 8.290 nan 0.000 0.467 109 I N 5.602 126.253 120.570 0.136 0.000 2.436 109 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 109 I C -1.539 174.654 176.117 0.128 0.000 1.010 109 I CA -0.787 60.569 61.300 0.093 0.000 1.098 109 I CB 1.726 39.727 38.000 0.003 0.000 1.266 109 I HN 0.520 nan 8.210 nan 0.000 0.434 110 L N 8.486 129.775 121.223 0.109 0.000 2.349 110 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 110 L C -0.949 175.988 176.870 0.112 0.000 0.996 110 L CA -0.552 54.369 54.840 0.135 0.000 0.825 110 L CB 1.825 43.992 42.059 0.180 0.000 1.243 110 L HN 0.247 nan 8.230 nan 0.000 0.412 111 V N 3.911 123.880 119.914 0.091 0.000 2.328 111 V HA 0.719 4.839 4.120 -0.000 0.000 0.278 111 V C 0.040 176.156 176.094 0.037 0.000 1.021 111 V CA -0.272 62.062 62.300 0.056 0.000 0.838 111 V CB 1.009 32.855 31.823 0.038 0.000 0.999 111 V HN 0.823 nan 8.190 nan 0.000 0.447 112 S N 2.025 117.735 115.700 0.016 0.000 2.536 112 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 112 S C 1.010 175.536 174.600 -0.124 0.000 1.134 112 S CA 0.096 58.252 58.200 -0.073 0.000 0.897 112 S CB 2.227 65.357 63.200 -0.116 0.000 1.094 112 S HN 0.950 nan 8.310 nan 0.000 0.473 113 S N 3.108 118.713 115.700 -0.158 0.000 2.355 113 S HA 0.122 4.591 4.470 -0.000 0.000 0.222 113 S C 1.315 175.772 174.600 -0.238 0.000 1.031 113 S CA 0.615 58.724 58.200 -0.151 0.000 0.993 113 S CB -1.454 61.672 63.200 -0.122 0.000 0.859 113 S HN 1.376 nan 8.310 nan 0.000 0.453 114 G N 2.565 111.126 108.800 -0.398 0.000 2.548 114 G HA2 0.215 4.175 3.960 -0.000 0.000 0.243 114 G HA3 0.215 4.175 3.960 -0.000 0.000 0.243 114 G C 0.047 174.638 174.900 -0.515 0.000 0.801 114 G CA 0.616 45.343 45.100 -0.622 0.000 0.977 114 G HN 0.854 nan 8.290 nan 0.000 0.363 115 T N -0.696 113.710 114.554 -0.248 0.000 2.912 115 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 115 T C 0.280 175.075 174.700 0.159 0.000 1.030 115 T CA -0.731 61.362 62.100 -0.010 0.000 1.020 115 T CB 1.689 70.560 68.868 0.005 0.000 1.056 115 T HN 0.474 nan 8.240 nan 0.000 0.480 116 T N 3.180 117.904 114.554 0.283 0.000 2.695 116 T HA 0.113 4.463 4.350 -0.000 0.000 0.264 116 T C 0.029 174.888 174.700 0.265 0.000 0.993 116 T CA 0.426 62.741 62.100 0.357 0.000 1.248 116 T CB -0.481 68.542 68.868 0.259 0.000 0.946 116 T HN 0.439 nan 8.240 nan 0.000 0.526 117 K N 2.374 122.950 120.400 0.293 0.000 2.323 117 K HA 0.497 4.817 4.320 -0.000 0.000 0.259 117 K C 0.788 177.452 176.600 0.106 0.000 0.947 117 K CA -0.666 55.724 56.287 0.171 0.000 0.819 117 K CB 1.625 34.201 32.500 0.128 0.000 1.109 117 K HN 0.687 nan 8.250 nan 0.000 0.429 118 G N 3.898 112.741 108.800 0.072 0.000 2.630 118 G HA2 0.128 4.088 3.960 -0.000 0.000 0.236 118 G HA3 0.128 4.088 3.960 -0.000 0.000 0.236 118 G C -2.364 172.490 174.900 -0.077 0.000 1.248 118 G CA -0.657 44.413 45.100 -0.050 0.000 0.844 118 G HN 0.345 nan 8.290 nan 0.000 0.588 119 P HA 0.333 nan 4.420 nan 0.000 0.281 119 P C -0.591 176.653 177.300 -0.093 0.000 1.264 119 P CA -0.621 62.463 63.100 -0.027 0.000 0.824 119 P CB 1.714 33.401 31.700 -0.022 0.000 1.092 120 S N -0.071 115.556 115.700 -0.121 0.000 2.480 120 S HA 0.376 4.846 4.470 -0.000 0.000 0.286 120 S C -0.170 174.110 174.600 -0.534 0.000 1.180 120 S CA -0.547 57.454 58.200 -0.332 0.000 1.075 120 S CB 0.367 63.371 63.200 -0.327 0.000 0.996 120 S HN 0.150 nan 8.310 nan 0.000 0.487 121 V N 4.957 124.524 119.914 -0.580 0.000 2.370 121 V HA 0.518 4.638 4.120 -0.000 0.000 0.279 121 V C -0.960 174.792 176.094 -0.569 0.000 1.029 121 V CA -0.510 61.521 62.300 -0.447 0.000 0.870 121 V CB 0.245 31.927 31.823 -0.234 0.000 0.984 121 V HN 0.688 nan 8.190 nan 0.000 0.451 122 F N 5.985 125.955 119.950 0.033 0.000 2.507 122 F HA 0.585 5.112 4.527 -0.000 0.000 0.325 122 F C -2.133 173.702 175.800 0.058 0.000 1.116 122 F CA -3.002 55.022 58.000 0.041 0.000 0.930 122 F CB 2.115 41.139 39.000 0.039 0.000 1.146 122 F HN 0.298 nan 8.300 nan 0.000 0.447 123 P HA 0.168 nan 4.420 nan 0.000 0.271 123 P C -0.724 176.686 177.300 0.183 0.000 1.216 123 P CA -0.085 63.136 63.100 0.200 0.000 0.776 123 P CB 1.131 32.935 31.700 0.173 0.000 0.881 124 L N 2.421 123.750 121.223 0.177 0.000 2.407 124 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 124 L C 1.018 177.949 176.870 0.103 0.000 1.108 124 L CA -0.885 54.033 54.840 0.129 0.000 0.995 124 L CB 0.082 42.215 42.059 0.124 0.000 1.349 124 L HN 0.367 nan 8.230 nan 0.000 0.423 125 A N 4.383 127.257 122.820 0.090 0.000 2.573 125 A HA 0.231 4.551 4.320 -0.000 0.000 0.250 125 A C -1.534 176.076 177.584 0.044 0.000 1.049 125 A CA -0.823 51.257 52.037 0.071 0.000 0.767 125 A CB -0.719 18.319 19.000 0.064 0.000 0.965 125 A HN 0.432 nan 8.150 nan 0.000 0.514 135 T N -2.034 112.513 114.554 -0.012 0.000 2.906 135 T HA 0.899 5.249 4.350 -0.000 0.000 0.295 135 T C -0.188 174.495 174.700 -0.028 0.000 1.075 135 T CA -0.255 61.832 62.100 -0.022 0.000 1.005 135 T CB 2.684 71.533 68.868 -0.030 0.000 1.136 135 T HN 1.327 nan 8.240 nan 0.000 0.498 136 A N 0.700 123.494 122.820 -0.044 0.000 2.384 136 A HA 0.947 5.267 4.320 -0.000 0.000 0.312 136 A C -0.298 177.230 177.584 -0.093 0.000 1.113 136 A CA -0.900 51.105 52.037 -0.053 0.000 0.779 136 A CB 1.287 20.262 19.000 -0.040 0.000 1.307 136 A HN 1.575 nan 8.150 nan 0.000 0.436 137 A N 1.076 123.849 122.820 -0.078 0.000 2.287 137 A HA 0.689 5.009 4.320 -0.000 0.000 0.317 137 A C -0.407 177.115 177.584 -0.104 0.000 1.220 137 A CA -0.397 51.583 52.037 -0.094 0.000 0.835 137 A CB -0.083 18.894 19.000 -0.039 0.000 1.180 137 A HN 1.582 nan 8.150 nan 0.000 0.500 138 L N 0.737 121.847 121.223 -0.188 0.000 2.257 138 L HA 1.107 5.447 4.340 -0.000 0.000 0.257 138 L C 0.285 177.089 176.870 -0.110 0.000 1.033 138 L CA -0.448 54.303 54.840 -0.149 0.000 0.835 138 L CB 1.593 43.530 42.059 -0.203 0.000 1.398 138 L HN 0.943 nan 8.230 nan 0.000 0.429 139 G N -1.647 107.206 108.800 0.089 0.000 2.489 139 G HA2 0.536 4.496 3.960 -0.000 0.000 0.305 139 G HA3 0.536 4.496 3.960 -0.000 0.000 0.305 139 G C -2.126 173.056 174.900 0.470 0.000 1.311 139 G CA -0.490 44.806 45.100 0.328 0.000 0.813 139 G HN 0.774 nan 8.290 nan 0.000 0.480 140 c N -0.481 118.371 118.600 0.419 0.000 2.547 140 c HA 0.701 5.271 4.570 -0.000 0.000 0.313 140 c C -0.599 173.601 174.090 0.182 0.000 1.191 140 c CA -0.576 55.891 56.329 0.230 0.000 1.474 140 c CB 0.922 43.466 42.510 0.057 0.000 2.081 140 c HN 0.776 nan 8.230 nan 0.000 0.476 141 L N 5.017 126.336 121.223 0.159 0.000 2.255 141 L HA 0.630 4.970 4.340 -0.000 0.000 0.289 141 L C -0.551 176.385 176.870 0.111 0.000 1.046 141 L CA 0.258 55.193 54.840 0.157 0.000 0.816 141 L CB 0.909 43.096 42.059 0.213 0.000 1.197 141 L HN 0.493 nan 8.230 nan 0.000 0.427 142 V N 5.340 125.322 119.914 0.113 0.000 2.318 142 V HA 0.475 4.595 4.120 -0.000 0.000 0.271 142 V C -0.041 176.177 176.094 0.206 0.000 1.030 142 V CA -0.628 61.726 62.300 0.090 0.000 0.844 142 V CB 0.958 32.803 31.823 0.038 0.000 1.015 142 V HN 0.716 nan 8.190 nan 0.000 0.460 143 K N 3.282 123.774 120.400 0.153 0.000 2.345 143 K HA 0.547 4.867 4.320 -0.000 0.000 0.255 143 K C -0.687 176.002 176.600 0.148 0.000 0.934 143 K CA -0.267 56.118 56.287 0.164 0.000 0.801 143 K CB 1.013 33.623 32.500 0.183 0.000 1.137 143 K HN 0.557 nan 8.250 nan 0.000 0.424 144 D N 2.796 123.251 120.400 0.091 0.000 2.872 144 D HA -0.218 4.422 4.640 -0.000 0.000 0.248 144 D C -1.288 175.059 176.300 0.078 0.000 1.104 144 D CA 1.226 55.247 54.000 0.035 0.000 0.784 144 D CB -1.288 39.542 40.800 0.050 0.000 1.036 144 D HN 0.503 nan 8.370 nan 0.000 0.426 145 Y N -1.352 118.978 120.300 0.050 0.000 2.602 145 Y HA 0.829 5.379 4.550 -0.000 0.000 0.342 145 Y C -1.121 174.928 175.900 0.248 0.000 1.029 145 Y CA -1.782 56.295 58.100 -0.038 0.000 1.080 145 Y CB 1.604 39.851 38.460 -0.355 0.000 1.284 145 Y HN -0.022 nan 8.280 nan 0.000 0.485 146 F N 3.232 123.330 119.950 0.248 0.000 2.654 146 F HA 0.601 5.128 4.527 -0.000 0.000 0.314 146 F C -2.891 173.164 175.800 0.424 0.000 1.116 146 F CA -1.952 56.258 58.000 0.350 0.000 1.017 146 F CB 2.222 41.331 39.000 0.181 0.000 1.285 146 F HN 0.456 nan 8.300 nan 0.000 0.448 147 P HA 0.193 nan 4.420 nan 0.000 0.323 147 P C -0.941 176.284 177.300 -0.124 0.000 1.309 147 P CA -0.127 62.484 63.100 -0.816 0.000 0.739 147 P CB 0.846 32.115 31.700 -0.719 0.000 1.454 148 E N -0.005 119.991 120.200 -0.340 0.000 2.373 148 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 148 E C -1.802 174.706 176.600 -0.153 0.000 1.073 148 E CA -1.055 55.205 56.400 -0.233 0.000 0.894 148 E CB -0.117 29.335 29.700 -0.413 0.000 1.008 148 E HN 0.433 nan 8.360 nan 0.000 0.420 149 P HA 0.287 nan 4.420 nan 0.000 0.292 149 P C -0.967 176.267 177.300 -0.110 0.000 1.313 149 P CA -0.685 62.357 63.100 -0.097 0.000 0.965 149 P CB 1.449 33.085 31.700 -0.107 0.000 1.303 150 V N -2.243 117.565 119.914 -0.177 0.000 2.881 150 V HA 0.923 5.043 4.120 -0.000 0.000 0.316 150 V C -0.097 175.901 176.094 -0.159 0.000 1.070 150 V CA -0.573 61.583 62.300 -0.239 0.000 0.976 150 V CB 1.149 32.672 31.823 -0.500 0.000 1.038 150 V HN 0.828 nan 8.190 nan 0.000 0.446 151 T N -0.082 114.386 114.554 -0.143 0.000 2.908 151 T HA 0.850 5.200 4.350 -0.000 0.000 0.290 151 T C -0.685 173.936 174.700 -0.133 0.000 1.034 151 T CA -0.731 61.300 62.100 -0.115 0.000 1.010 151 T CB 1.692 70.504 68.868 -0.093 0.000 1.068 151 T HN 0.921 nan 8.240 nan 0.000 0.481 152 V N 1.778 121.619 119.914 -0.123 0.000 2.823 152 V HA 0.870 4.990 4.120 -0.000 0.000 0.312 152 V C 0.032 176.020 176.094 -0.177 0.000 1.072 152 V CA -0.704 61.484 62.300 -0.186 0.000 0.937 152 V CB 1.863 33.572 31.823 -0.188 0.000 1.013 152 V HN 1.362 nan 8.190 nan 0.000 0.430 153 S N 1.664 117.197 115.700 -0.277 0.000 2.732 153 S HA 0.807 5.277 4.470 -0.000 0.000 0.293 153 S C -2.042 172.317 174.600 -0.401 0.000 1.159 153 S CA -0.806 57.282 58.200 -0.186 0.000 0.847 153 S CB 1.894 65.058 63.200 -0.061 0.000 1.169 153 S HN 0.541 nan 8.310 nan 0.000 0.501 154 W N 1.057 122.372 121.300 0.024 0.000 2.600 154 W HA 0.546 5.206 4.660 -0.000 0.000 0.325 154 W C -0.365 176.188 176.519 0.057 0.000 1.034 154 W CA -0.253 57.124 57.345 0.053 0.000 1.226 154 W CB 1.007 30.507 29.460 0.067 0.000 1.379 154 W HN 0.824 nan 8.180 nan 0.000 0.466 155 N N 2.164 121.009 118.700 0.241 0.000 2.705 155 N HA -0.238 4.502 4.740 -0.000 0.000 0.255 155 N C 0.246 175.810 175.510 0.091 0.000 1.008 155 N CA 1.618 54.761 53.050 0.155 0.000 0.742 155 N CB -1.706 36.889 38.487 0.180 0.000 0.906 155 N HN 0.560 nan 8.380 nan 0.000 0.541 156 S N -2.520 113.205 115.700 0.043 0.000 3.473 156 S HA -0.173 4.297 4.470 -0.000 0.000 0.339 156 S C 1.364 175.984 174.600 0.034 0.000 1.148 156 S CA 2.010 60.221 58.200 0.018 0.000 0.969 156 S CB -1.503 61.704 63.200 0.012 0.000 0.936 156 S HN 1.704 nan 8.310 nan 0.000 0.530 157 G N -0.797 108.042 108.800 0.065 0.000 2.175 157 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.244 157 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.244 157 G C 0.728 175.672 174.900 0.073 0.000 0.982 157 G CA 0.809 45.949 45.100 0.066 0.000 0.641 157 G HN 1.597 nan 8.290 nan 0.000 0.527 158 A N -0.981 121.889 122.820 0.085 0.000 2.016 158 A HA 0.609 4.929 4.320 -0.000 0.000 0.217 158 A C 1.119 178.762 177.584 0.097 0.000 1.162 158 A CA 1.633 53.716 52.037 0.076 0.000 0.662 158 A CB 0.126 19.167 19.000 0.068 0.000 0.812 158 A HN 1.321 nan 8.150 nan 0.000 0.450 159 L N 0.899 122.210 121.223 0.146 0.000 2.318 159 L HA 0.480 4.820 4.340 -0.000 0.000 0.277 159 L C 0.759 177.717 176.870 0.146 0.000 1.008 159 L CA 0.761 55.693 54.840 0.155 0.000 0.846 159 L CB 1.358 43.555 42.059 0.229 0.000 1.220 159 L HN 0.211 nan 8.230 nan 0.000 0.423 160 T N -1.477 113.127 114.554 0.085 0.000 2.975 160 T HA 0.235 4.584 4.350 -0.000 0.000 0.261 160 T C 0.646 175.360 174.700 0.023 0.000 0.984 160 T CA -0.003 62.137 62.100 0.067 0.000 0.911 160 T CB -0.034 68.870 68.868 0.059 0.000 1.127 160 T HN 0.421 nan 8.240 nan 0.000 0.514 161 S N 1.687 117.390 115.700 0.005 0.000 2.422 161 S HA 0.513 4.983 4.470 -0.000 0.000 0.283 161 S C 1.326 175.894 174.600 -0.053 0.000 1.163 161 S CA 0.221 58.412 58.200 -0.016 0.000 1.054 161 S CB 0.149 63.344 63.200 -0.009 0.000 0.967 161 S HN 1.018 nan 8.310 nan 0.000 0.499 162 G N 2.434 111.206 108.800 -0.048 0.000 2.137 162 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.237 162 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.237 162 G C -0.014 174.828 174.900 -0.097 0.000 1.002 162 G CA -0.163 44.896 45.100 -0.069 0.000 0.702 162 G HN 0.669 nan 8.290 nan 0.000 0.515 163 V N 0.622 120.494 119.914 -0.070 0.000 2.432 163 V HA 0.599 4.718 4.120 -0.000 0.000 0.275 163 V C 0.249 176.359 176.094 0.027 0.000 1.043 163 V CA -0.364 61.901 62.300 -0.058 0.000 0.925 163 V CB 1.520 33.358 31.823 0.025 0.000 0.985 163 V HN 0.521 nan 8.190 nan 0.000 0.466 164 H N 2.377 121.390 119.070 -0.097 0.000 2.658 164 H HA 0.514 5.070 4.556 -0.000 0.000 0.337 164 H C -0.458 174.748 175.328 -0.203 0.000 1.009 164 H CA -0.187 55.737 56.048 -0.206 0.000 1.231 164 H CB 1.554 31.093 29.762 -0.371 0.000 1.508 164 H HN 0.630 nan 8.280 nan 0.000 0.517 165 T N 6.616 120.818 114.554 -0.587 0.000 2.733 165 T HA 0.234 4.584 4.350 -0.000 0.000 0.294 165 T C -0.235 174.119 174.700 -0.577 0.000 0.956 165 T CA -0.359 61.548 62.100 -0.322 0.000 0.987 165 T CB -0.230 68.576 68.868 -0.104 0.000 0.920 165 T HN 0.295 nan 8.240 nan 0.000 0.470 166 F N 4.645 124.485 119.950 -0.183 0.000 2.444 166 F HA 0.326 4.853 4.527 -0.000 0.000 0.331 166 F C -1.218 174.580 175.800 -0.004 0.000 1.167 166 F CA -2.033 55.938 58.000 -0.048 0.000 1.262 166 F CB -0.063 38.993 39.000 0.093 0.000 1.196 166 F HN 0.356 nan 8.300 nan 0.000 0.583 167 P HA 0.151 nan 4.420 nan 0.000 0.270 167 P C -1.067 176.356 177.300 0.205 0.000 1.223 167 P CA -0.404 62.798 63.100 0.170 0.000 0.785 167 P CB 0.461 32.256 31.700 0.159 0.000 0.923 168 A N 1.955 124.882 122.820 0.179 0.000 2.388 168 A HA 0.418 4.738 4.320 -0.000 0.000 0.257 168 A C 0.444 178.167 177.584 0.233 0.000 1.095 168 A CA -0.557 51.615 52.037 0.225 0.000 0.791 168 A CB -0.007 19.126 19.000 0.220 0.000 1.029 168 A HN 0.480 nan 8.150 nan 0.000 0.489 169 V N 1.866 121.899 119.914 0.199 0.000 2.607 169 V HA 0.652 4.772 4.120 -0.000 0.000 0.289 169 V C -0.121 176.056 176.094 0.138 0.000 1.053 169 V CA -0.684 61.705 62.300 0.148 0.000 0.996 169 V CB 0.931 32.798 31.823 0.073 0.000 0.995 169 V HN 0.908 nan 8.190 nan 0.000 0.476 170 L N 4.852 126.100 121.223 0.042 0.000 2.309 170 L HA 0.578 4.918 4.340 -0.000 0.000 0.282 170 L C 0.125 176.908 176.870 -0.146 0.000 1.036 170 L CA 0.138 54.843 54.840 -0.225 0.000 0.806 170 L CB 1.399 43.297 42.059 -0.268 0.000 1.220 170 L HN 0.905 nan 8.230 nan 0.000 0.429 171 Q N 2.423 122.108 119.800 -0.191 0.000 2.241 171 Q HA 0.358 4.698 4.340 -0.000 0.000 0.262 171 Q C 0.962 176.897 176.000 -0.109 0.000 1.014 171 Q CA -0.640 55.094 55.803 -0.114 0.000 0.885 171 Q CB 1.743 30.422 28.738 -0.097 0.000 1.311 171 Q HN 0.804 nan 8.270 nan 0.000 0.461 172 S N 0.657 116.313 115.700 -0.073 0.000 2.407 172 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 172 S C 1.882 176.434 174.600 -0.081 0.000 1.036 172 S CA 1.925 60.087 58.200 -0.064 0.000 1.013 172 S CB -0.311 62.862 63.200 -0.045 0.000 0.820 172 S HN 0.773 nan 8.310 nan 0.000 0.476 173 S N 0.641 116.286 115.700 -0.091 0.000 2.447 173 S HA 0.181 4.651 4.470 -0.000 0.000 0.233 173 S C 1.717 176.229 174.600 -0.147 0.000 1.006 173 S CA 0.948 59.087 58.200 -0.102 0.000 0.957 173 S CB -0.646 62.500 63.200 -0.090 0.000 0.773 173 S HN 0.963 nan 8.310 nan 0.000 0.507 174 G N 0.152 108.845 108.800 -0.178 0.000 2.157 174 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.248 174 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.248 174 G C -0.267 174.449 174.900 -0.307 0.000 0.979 174 G CA 0.213 45.165 45.100 -0.247 0.000 0.650 174 G HN 0.443 nan 8.290 nan 0.000 0.529 175 L N -0.255 120.818 121.223 -0.250 0.000 2.334 175 L HA 0.780 5.119 4.340 -0.000 0.000 0.270 175 L C 0.413 177.079 176.870 -0.339 0.000 1.018 175 L CA -1.994 52.725 54.840 -0.200 0.000 0.811 175 L CB 0.943 42.934 42.059 -0.114 0.000 1.271 175 L HN 0.144 nan 8.230 nan 0.000 0.443 176 Y N -0.294 119.827 120.300 -0.298 0.000 2.432 176 Y HA 0.628 5.178 4.550 -0.000 0.000 0.322 176 Y C 0.530 176.127 175.900 -0.504 0.000 1.246 176 Y CA -0.093 57.717 58.100 -0.484 0.000 1.268 176 Y CB 1.734 39.671 38.460 -0.872 0.000 1.276 176 Y HN 0.477 nan 8.280 nan 0.000 0.499 177 S N 1.334 117.019 115.700 -0.026 0.000 2.541 177 S HA 0.751 5.221 4.470 -0.000 0.000 0.271 177 S C -1.778 172.955 174.600 0.222 0.000 1.133 177 S CA -0.706 57.563 58.200 0.117 0.000 0.876 177 S CB 1.482 64.731 63.200 0.081 0.000 1.105 177 S HN 0.524 nan 8.310 nan 0.000 0.470 178 L N -0.320 121.070 121.223 0.279 0.000 2.630 178 L HA 0.982 5.322 4.340 -0.000 0.000 0.258 178 L C -0.755 176.229 176.870 0.189 0.000 1.072 178 L CA -0.487 54.491 54.840 0.229 0.000 0.885 178 L CB 1.357 43.572 42.059 0.259 0.000 1.502 178 L HN 0.475 nan 8.230 nan 0.000 0.406 179 S N -0.471 115.354 115.700 0.208 0.000 2.599 179 S HA 0.843 5.312 4.470 -0.000 0.000 0.287 179 S C -1.096 173.722 174.600 0.364 0.000 1.105 179 S CA -0.626 57.708 58.200 0.224 0.000 0.899 179 S CB 1.754 65.018 63.200 0.107 0.000 1.100 179 S HN 0.851 nan 8.310 nan 0.000 0.482 180 S N 0.832 116.748 115.700 0.360 0.000 2.521 180 S HA 0.773 5.243 4.470 -0.000 0.000 0.295 180 S C -1.217 173.675 174.600 0.487 0.000 1.098 180 S CA -0.515 57.954 58.200 0.449 0.000 0.999 180 S CB 1.329 64.805 63.200 0.460 0.000 1.034 180 S HN 0.563 nan 8.310 nan 0.000 0.483 181 V N 4.949 125.089 119.914 0.377 0.000 2.914 181 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 181 V C -1.358 174.667 176.094 -0.114 0.000 1.084 181 V CA -0.448 61.954 62.300 0.170 0.000 0.963 181 V CB 2.155 34.139 31.823 0.267 0.000 1.025 181 V HN 0.760 nan 8.190 nan 0.000 0.432 182 V N 3.065 122.768 119.914 -0.351 0.000 2.638 182 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 182 V C -0.112 175.782 176.094 -0.332 0.000 1.052 182 V CA -0.587 61.425 62.300 -0.481 0.000 0.885 182 V CB 1.696 32.970 31.823 -0.915 0.000 0.999 182 V HN 0.867 nan 8.190 nan 0.000 0.424 183 T N 4.704 119.123 114.554 -0.225 0.000 2.749 183 T HA 0.587 4.937 4.350 -0.000 0.000 0.295 183 T C -0.078 174.511 174.700 -0.184 0.000 0.936 183 T CA -0.297 61.705 62.100 -0.164 0.000 1.060 183 T CB 0.940 69.751 68.868 -0.096 0.000 0.904 183 T HN 0.980 nan 8.240 nan 0.000 0.500 184 V N 1.676 121.482 119.914 -0.181 0.000 2.841 184 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 184 V C -3.071 172.992 176.094 -0.053 0.000 1.090 184 V CA -3.445 58.773 62.300 -0.135 0.000 0.930 184 V CB 1.615 33.297 31.823 -0.234 0.000 1.014 184 V HN 0.397 nan 8.190 nan 0.000 0.425 185 P HA 0.003 nan 4.420 nan 0.000 0.255 185 P C 1.108 178.425 177.300 0.028 0.000 1.151 185 P CA 1.080 64.189 63.100 0.014 0.000 0.767 185 P CB 0.522 32.240 31.700 0.031 0.000 0.736 186 S N 1.614 117.323 115.700 0.015 0.000 2.428 186 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 186 S C 1.610 176.230 174.600 0.034 0.000 1.014 186 S CA 1.094 59.307 58.200 0.022 0.000 0.957 186 S CB -0.843 62.362 63.200 0.009 0.000 0.784 186 S HN 0.499 nan 8.310 nan 0.000 0.499 187 S N 1.959 117.676 115.700 0.029 0.000 2.603 187 S HA 0.027 4.497 4.470 -0.000 0.000 0.229 187 S C 1.582 176.204 174.600 0.037 0.000 0.972 187 S CA 0.588 58.805 58.200 0.028 0.000 0.935 187 S CB -0.550 62.662 63.200 0.019 0.000 0.769 187 S HN 0.724 nan 8.310 nan 0.000 0.536 188 S N 0.111 115.846 115.700 0.058 0.000 2.523 188 S HA 0.286 4.756 4.470 -0.000 0.000 0.217 188 S C 1.255 175.908 174.600 0.088 0.000 0.996 188 S CA -0.345 57.894 58.200 0.066 0.000 0.921 188 S CB -0.411 62.837 63.200 0.080 0.000 0.829 188 S HN 0.270 nan 8.310 nan 0.000 0.495 189 L N 2.337 123.634 121.223 0.122 0.000 2.261 189 L HA 0.142 4.482 4.340 -0.000 0.000 0.216 189 L C 2.384 179.299 176.870 0.075 0.000 1.114 189 L CA 1.692 56.624 54.840 0.152 0.000 0.777 189 L CB -1.076 41.059 42.059 0.127 0.000 0.910 189 L HN 0.585 nan 8.230 nan 0.000 0.440 190 G N -2.729 106.096 108.800 0.041 0.000 2.595 190 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.213 190 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.213 190 G C 1.439 176.338 174.900 -0.002 0.000 1.141 190 G CA 0.780 45.892 45.100 0.021 0.000 0.806 190 G HN 0.383 nan 8.290 nan 0.000 0.530 191 T N -0.332 114.214 114.554 -0.013 0.000 3.010 191 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 191 T C 1.021 175.673 174.700 -0.080 0.000 1.047 191 T CA 0.350 62.431 62.100 -0.033 0.000 1.140 191 T CB 0.188 69.043 68.868 -0.022 0.000 0.885 191 T HN 0.230 nan 8.240 nan 0.000 0.464 192 Q N 1.723 121.442 119.800 -0.134 0.000 2.222 192 Q HA 0.478 4.817 4.340 -0.000 0.000 0.252 192 Q C -0.585 175.154 176.000 -0.435 0.000 0.926 192 Q CA -0.166 55.453 55.803 -0.306 0.000 0.899 192 Q CB 1.460 29.954 28.738 -0.408 0.000 1.250 192 Q HN 0.172 nan 8.270 nan 0.000 0.441 193 T N 3.278 117.569 114.554 -0.438 0.000 2.792 193 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 193 T C -1.517 172.961 174.700 -0.370 0.000 0.990 193 T CA -0.338 61.577 62.100 -0.309 0.000 0.960 193 T CB 0.140 68.943 68.868 -0.108 0.000 0.939 193 T HN 0.434 nan 8.240 nan 0.000 0.439 194 Y N 4.870 125.245 120.300 0.125 0.000 2.342 194 Y HA 0.604 5.154 4.550 -0.000 0.000 0.338 194 Y C 0.246 176.319 175.900 0.287 0.000 0.965 194 Y CA -1.227 57.008 58.100 0.225 0.000 1.159 194 Y CB 0.995 39.570 38.460 0.192 0.000 1.157 194 Y HN 0.519 nan 8.280 nan 0.000 0.486 195 I N 4.083 124.898 120.570 0.409 0.000 2.406 195 I HA 0.344 4.513 4.170 -0.000 0.000 0.290 195 I C -0.449 175.663 176.117 -0.008 0.000 0.999 195 I CA -0.903 60.513 61.300 0.193 0.000 1.124 195 I CB 1.166 39.213 38.000 0.078 0.000 1.289 195 I HN 0.683 nan 8.210 nan 0.000 0.441 196 c N 3.789 122.156 118.600 -0.389 0.000 2.369 196 c HA 0.550 5.120 4.570 -0.000 0.000 0.358 196 c C -0.166 173.617 174.090 -0.510 0.000 1.274 196 c CA -0.747 54.968 56.329 -1.024 0.000 1.935 196 c CB -0.604 41.024 42.510 -1.470 0.000 2.431 196 c HN 0.813 nan 8.230 nan 0.000 0.545 197 N N 2.713 121.130 118.700 -0.471 0.000 2.501 197 N HA 0.528 5.268 4.740 -0.000 0.000 0.245 197 N C -1.013 174.344 175.510 -0.255 0.000 0.974 197 N CA -0.471 52.417 53.050 -0.269 0.000 0.941 197 N CB 1.668 40.046 38.487 -0.182 0.000 1.122 197 N HN 0.638 nan 8.380 nan 0.000 0.507 198 V N 2.089 121.877 119.914 -0.209 0.000 2.370 198 V HA 0.366 4.486 4.120 -0.000 0.000 0.283 198 V C -0.240 175.771 176.094 -0.138 0.000 1.023 198 V CA -0.757 61.432 62.300 -0.186 0.000 0.857 198 V CB 1.084 32.794 31.823 -0.188 0.000 0.985 198 V HN 0.642 nan 8.190 nan 0.000 0.443 199 N N 2.842 121.465 118.700 -0.128 0.000 2.479 199 N HA 0.241 4.981 4.740 -0.000 0.000 0.261 199 N C -0.851 174.610 175.510 -0.081 0.000 0.979 199 N CA -0.366 52.626 53.050 -0.095 0.000 0.930 199 N CB 0.758 39.190 38.487 -0.092 0.000 1.172 199 N HN 0.811 nan 8.380 nan 0.000 0.499 200 H N 3.498 122.463 119.070 -0.174 0.000 2.691 200 H HA 0.222 4.778 4.556 -0.000 0.000 0.281 200 H C 0.232 175.493 175.328 -0.110 0.000 1.121 200 H CA -0.172 55.764 56.048 -0.186 0.000 1.254 200 H CB 0.810 30.441 29.762 -0.218 0.000 1.390 200 H HN 0.510 nan 8.280 nan 0.000 0.491 201 K N 3.416 123.621 120.400 -0.325 0.000 2.148 201 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 201 K C -0.930 175.496 176.600 -0.289 0.000 1.050 201 K CA 0.706 56.846 56.287 -0.244 0.000 0.942 201 K CB -0.325 32.068 32.500 -0.178 0.000 0.724 201 K HN 0.473 nan 8.250 nan 0.000 0.446 202 P HA -0.210 nan 4.420 nan 0.000 0.216 202 P C 0.998 178.217 177.300 -0.135 0.000 1.154 202 P CA 1.647 64.557 63.100 -0.316 0.000 0.865 202 P CB 0.029 31.490 31.700 -0.399 0.000 0.789 203 S N -2.742 112.912 115.700 -0.076 0.000 2.557 203 S HA 0.057 4.527 4.470 -0.000 0.000 0.223 203 S C 0.725 175.356 174.600 0.053 0.000 0.969 203 S CA -0.364 57.893 58.200 0.096 0.000 0.927 203 S CB -1.345 62.016 63.200 0.268 0.000 0.806 203 S HN 0.212 nan 8.310 nan 0.000 0.489 204 N N 1.238 119.934 118.700 -0.008 0.000 2.700 204 N HA -0.153 4.587 4.740 -0.000 0.000 0.265 204 N C -1.299 174.220 175.510 0.014 0.000 0.975 204 N CA 0.766 53.809 53.050 -0.013 0.000 0.800 204 N CB -0.848 37.629 38.487 -0.017 0.000 0.908 204 N HN 0.439 nan 8.380 nan 0.000 0.551 205 T N 2.189 116.770 114.554 0.044 0.000 2.771 205 T HA 0.346 4.696 4.350 -0.000 0.000 0.281 205 T C -0.127 174.570 174.700 -0.005 0.000 0.982 205 T CA -0.333 61.786 62.100 0.032 0.000 0.978 205 T CB 1.541 70.446 68.868 0.063 0.000 0.930 205 T HN 0.153 nan 8.240 nan 0.000 0.447 206 K N 2.222 122.605 120.400 -0.028 0.000 2.270 206 K HA 0.749 5.068 4.320 -0.000 0.000 0.255 206 K C -1.230 175.333 176.600 -0.063 0.000 0.936 206 K CA -0.799 55.457 56.287 -0.051 0.000 0.809 206 K CB 2.210 34.681 32.500 -0.048 0.000 1.131 206 K HN 0.282 nan 8.250 nan 0.000 0.427 207 V N 2.326 122.188 119.914 -0.088 0.000 2.709 207 V HA 0.255 4.375 4.120 -0.000 0.000 0.308 207 V C -1.204 174.824 176.094 -0.109 0.000 1.062 207 V CA -0.966 61.276 62.300 -0.095 0.000 0.901 207 V CB 2.123 33.877 31.823 -0.114 0.000 1.003 207 V HN 0.737 nan 8.190 nan 0.000 0.425 208 D N 3.490 123.838 120.400 -0.087 0.000 2.460 208 D HA 0.353 4.993 4.640 -0.000 0.000 0.232 208 D C -0.419 175.841 176.300 -0.066 0.000 1.079 208 D CA -0.531 53.416 54.000 -0.089 0.000 0.864 208 D CB 2.117 42.880 40.800 -0.061 0.000 1.048 208 D HN 0.289 nan 8.370 nan 0.000 0.523 209 K N 1.872 122.224 120.400 -0.081 0.000 2.240 209 K HA 0.136 4.456 4.320 -0.000 0.000 0.271 209 K C -0.089 176.530 176.600 0.033 0.000 1.018 209 K CA -0.722 55.550 56.287 -0.025 0.000 0.874 209 K CB 0.844 33.329 32.500 -0.025 0.000 1.098 209 K HN -0.084 nan 8.250 nan 0.000 0.458 210 K N 3.589 124.025 120.400 0.059 0.000 2.416 210 K HA 0.127 4.447 4.320 -0.000 0.000 0.283 210 K C -1.059 175.627 176.600 0.143 0.000 1.037 210 K CA -0.094 56.254 56.287 0.102 0.000 0.995 210 K CB 0.483 33.027 32.500 0.074 0.000 0.938 210 K HN 0.379 nan 8.250 nan 0.000 0.475 211 V N 4.907 124.952 119.914 0.218 0.000 2.370 211 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 211 V C -0.009 176.213 176.094 0.215 0.000 1.023 211 V CA -0.634 61.809 62.300 0.238 0.000 0.857 211 V CB 1.399 33.430 31.823 0.346 0.000 0.985 211 V HN 0.712 nan 8.190 nan 0.000 0.443 212 E N 5.294 125.588 120.200 0.157 0.000 2.266 212 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 212 E C -2.601 174.062 176.600 0.104 0.000 0.879 212 E CA -2.070 54.406 56.400 0.127 0.000 0.762 212 E CB 2.536 32.293 29.700 0.095 0.000 1.199 212 E HN 0.467 nan 8.360 nan 0.000 0.422 213 P HA -0.097 nan 4.420 nan 0.000 0.263 213 P C -0.743 176.590 177.300 0.055 0.000 1.175 213 P CA 0.418 63.561 63.100 0.072 0.000 0.761 213 P CB 0.370 32.110 31.700 0.066 0.000 0.794 214 K N 1.772 122.200 120.400 0.046 0.000 2.542 214 K HA 0.211 4.531 4.320 -0.000 0.000 0.276 214 K C 0.801 177.419 176.600 0.030 0.000 0.963 214 K CA 0.519 56.828 56.287 0.035 0.000 0.975 214 K CB -0.091 32.425 32.500 0.027 0.000 0.901 214 K HN 0.755 nan 8.250 nan 0.000 0.506 215 S N 0.000 115.715 115.700 0.025 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 215 S CA 0.000 58.212 58.200 0.021 0.000 1.107 215 S CB 0.000 63.214 63.200 0.023 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517