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 3egs_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGVGWIR QPPGKALEWL DATA SEQUENCE AIIYSDDDKR YSPSLNTRLT ITKDTSKNQV VLVMTRVSPV DTATYFcAHR DATA SEQUENCE RGPTXXXXXX XXXXGPVNAM DVWGQGITVT ISSTSTKGPS VFPLAPXXXX DATA SEQUENCE XXXGTAALGc LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS DATA SEQUENCE VVTVPSSSLG TQTYTcNVNH KPSNTKVDKR VEP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.327 176.300 0.044 0.000 0.893 1 R CA 0.000 56.115 56.100 0.025 0.000 0.921 1 R CB 0.000 30.303 30.300 0.004 0.000 0.687 2 I N 2.960 123.547 120.570 0.029 0.000 2.365 2 I HA 0.394 4.562 4.170 -0.003 0.000 0.291 2 I C -0.069 176.099 176.117 0.085 0.000 1.004 2 I CA -0.336 61.008 61.300 0.075 0.000 1.311 2 I CB 1.702 39.639 38.000 -0.105 0.000 1.401 2 I HN 0.618 nan 8.210 nan 0.000 0.491 3 T N 5.753 120.396 114.554 0.149 0.000 2.900 3 T HA 0.793 5.141 4.350 -0.003 0.000 0.303 3 T C -1.147 173.673 174.700 0.200 0.000 1.142 3 T CA -0.633 61.549 62.100 0.137 0.000 1.007 3 T CB 1.562 70.488 68.868 0.096 0.000 1.156 3 T HN 0.313 nan 8.240 nan 0.000 0.490 4 L N 1.601 122.931 121.223 0.179 0.000 2.434 4 L HA 0.772 5.110 4.340 -0.003 0.000 0.260 4 L C -0.655 176.299 176.870 0.139 0.000 0.983 4 L CA -0.777 54.182 54.840 0.199 0.000 0.820 4 L CB 2.426 44.602 42.059 0.196 0.000 1.361 4 L HN 0.842 nan 8.230 nan 0.000 0.410 5 K N 1.092 121.562 120.400 0.116 0.000 2.535 5 K HA 0.610 4.929 4.320 -0.003 0.000 0.250 5 K C -1.349 175.315 176.600 0.106 0.000 0.948 5 K CA -0.584 55.764 56.287 0.101 0.000 0.796 5 K CB 1.703 34.248 32.500 0.076 0.000 1.216 5 K HN 0.565 nan 8.250 nan 0.000 0.432 6 E N 1.164 121.443 120.200 0.131 0.000 2.301 6 E HA 0.339 4.687 4.350 -0.003 0.000 0.275 6 E C -0.962 175.732 176.600 0.156 0.000 1.030 6 E CA -0.325 56.194 56.400 0.199 0.000 0.852 6 E CB 1.623 31.483 29.700 0.267 0.000 1.060 6 E HN 0.571 nan 8.360 nan 0.000 0.401 7 S N 0.276 116.073 115.700 0.161 0.000 2.556 7 S HA 0.945 5.413 4.470 -0.003 0.000 0.271 7 S C -0.032 174.606 174.600 0.062 0.000 1.135 7 S CA -0.394 57.859 58.200 0.089 0.000 0.858 7 S CB 2.108 65.344 63.200 0.060 0.000 1.114 7 S HN 0.812 nan 8.310 nan 0.000 0.468 8 G N 0.608 109.421 108.800 0.022 0.000 2.351 8 G HA2 0.473 4.432 3.960 -0.003 0.000 0.279 8 G HA3 0.473 4.432 3.960 -0.003 0.000 0.279 8 G C -3.498 171.390 174.900 -0.019 0.000 1.297 8 G CA -0.504 44.585 45.100 -0.018 0.000 0.886 8 G HN 0.783 nan 8.290 nan 0.000 0.493 9 P HA 0.421 nan 4.420 nan 0.000 0.290 9 P C -2.343 174.951 177.300 -0.010 0.000 1.276 9 P CA -1.412 61.677 63.100 -0.019 0.000 0.808 9 P CB 2.294 33.979 31.700 -0.025 0.000 0.966 10 P HA 0.103 nan 4.420 nan 0.000 0.227 10 P C -0.117 177.219 177.300 0.059 0.000 1.161 10 P CA 0.756 63.875 63.100 0.033 0.000 0.788 10 P CB 0.306 32.024 31.700 0.030 0.000 0.822 11 L N -0.500 120.763 121.223 0.066 0.000 2.381 11 L HA 0.399 4.737 4.340 -0.003 0.000 0.274 11 L C -0.567 176.343 176.870 0.066 0.000 0.988 11 L CA -0.670 54.237 54.840 0.113 0.000 0.824 11 L CB 2.180 44.345 42.059 0.177 0.000 1.263 11 L HN -0.347 nan 8.230 nan 0.000 0.410 12 V N 2.694 122.641 119.914 0.055 0.000 2.789 12 V HA 0.503 4.621 4.120 -0.003 0.000 0.311 12 V C -0.215 175.882 176.094 0.005 0.000 1.073 12 V CA -1.108 61.198 62.300 0.011 0.000 0.921 12 V CB 2.409 34.217 31.823 -0.025 0.000 1.009 12 V HN 0.527 nan 8.190 nan 0.000 0.426 13 K N 4.437 124.828 120.400 -0.015 0.000 2.249 13 K HA 0.439 4.757 4.320 -0.003 0.000 0.280 13 K C -2.643 173.937 176.600 -0.034 0.000 1.033 13 K CA -1.704 54.563 56.287 -0.033 0.000 0.946 13 K CB 0.868 33.345 32.500 -0.038 0.000 1.005 13 K HN 0.336 nan 8.250 nan 0.000 0.469 14 P HA -0.056 nan 4.420 nan 0.000 0.264 14 P C -0.303 176.977 177.300 -0.034 0.000 1.183 14 P CA 0.689 63.769 63.100 -0.034 0.000 0.763 14 P CB 0.681 32.358 31.700 -0.039 0.000 0.807 15 T N -0.597 113.938 114.554 -0.032 0.000 11.300 15 T HA -0.185 4.164 4.350 -0.003 0.000 0.372 15 T C 0.660 175.338 174.700 -0.037 0.000 1.758 15 T CA 0.942 63.023 62.100 -0.033 0.000 2.871 15 T CB -1.406 67.443 68.868 -0.032 0.000 2.366 15 T HN 0.543 nan 8.240 nan 0.000 0.677 16 Q N 1.040 120.816 119.800 -0.039 0.000 2.841 16 Q HA 0.373 4.711 4.340 -0.003 0.000 0.198 16 Q C 0.135 176.102 176.000 -0.055 0.000 1.135 16 Q CA 0.564 56.341 55.803 -0.044 0.000 1.167 16 Q CB 0.209 28.923 28.738 -0.041 0.000 1.288 16 Q HN 0.362 nan 8.270 nan 0.000 0.670 17 T N 1.165 115.682 114.554 -0.062 0.000 2.824 17 T HA 0.415 4.764 4.350 -0.003 0.000 0.280 17 T C -1.013 173.628 174.700 -0.099 0.000 0.995 17 T CA -0.617 61.435 62.100 -0.080 0.000 1.009 17 T CB 0.709 69.531 68.868 -0.076 0.000 0.955 17 T HN 0.239 nan 8.240 nan 0.000 0.452 18 L N 3.847 124.989 121.223 -0.136 0.000 2.280 18 L HA 0.542 4.880 4.340 -0.003 0.000 0.287 18 L C -0.312 176.427 176.870 -0.219 0.000 1.023 18 L CA 0.092 54.821 54.840 -0.186 0.000 0.819 18 L CB 0.922 42.830 42.059 -0.251 0.000 1.212 18 L HN 0.567 nan 8.230 nan 0.000 0.420 19 T N 6.701 121.142 114.554 -0.188 0.000 2.770 19 T HA 0.597 4.945 4.350 -0.003 0.000 0.283 19 T C -0.284 174.292 174.700 -0.208 0.000 0.988 19 T CA -0.295 61.693 62.100 -0.187 0.000 0.957 19 T CB 0.698 69.496 68.868 -0.116 0.000 0.930 19 T HN 0.436 nan 8.240 nan 0.000 0.443 20 L N 2.854 123.901 121.223 -0.293 0.000 2.346 20 L HA 0.663 5.001 4.340 -0.003 0.000 0.274 20 L C 0.057 176.889 176.870 -0.063 0.000 1.007 20 L CA -0.888 53.793 54.840 -0.265 0.000 0.818 20 L CB 2.152 43.822 42.059 -0.649 0.000 1.284 20 L HN 0.557 nan 8.230 nan 0.000 0.424 21 T N 0.399 115.040 114.554 0.145 0.000 2.848 21 T HA 0.265 4.613 4.350 -0.003 0.000 0.285 21 T C -0.993 173.926 174.700 0.367 0.000 0.995 21 T CA -0.383 61.858 62.100 0.234 0.000 0.970 21 T CB 1.703 70.631 68.868 0.100 0.000 0.976 21 T HN 0.604 nan 8.240 nan 0.000 0.441 22 c N 3.684 122.515 118.600 0.384 0.000 2.271 22 c HA 0.705 5.273 4.570 -0.003 0.000 0.323 22 c C 0.154 174.321 174.090 0.129 0.000 1.245 22 c CA -0.314 56.156 56.329 0.234 0.000 1.548 22 c CB -1.051 41.519 42.510 0.101 0.000 2.214 22 c HN 0.912 nan 8.230 nan 0.000 0.477 23 S N 5.336 121.056 115.700 0.033 0.000 2.489 23 S HA 0.880 5.349 4.470 -0.003 0.000 0.291 23 S C -0.697 173.846 174.600 -0.095 0.000 1.151 23 S CA -0.370 57.726 58.200 -0.173 0.000 1.082 23 S CB 0.897 64.023 63.200 -0.123 0.000 1.019 23 S HN 0.747 nan 8.310 nan 0.000 0.492 24 F N -0.702 119.190 119.950 -0.098 0.000 2.664 24 F HA 0.904 5.430 4.527 -0.002 0.000 0.317 24 F C -0.480 175.185 175.800 -0.225 0.000 1.108 24 F CA -1.186 56.733 58.000 -0.134 0.000 0.957 24 F CB 1.086 39.989 39.000 -0.162 0.000 1.365 24 F HN 0.518 nan 8.300 nan 0.000 0.475 25 S N -1.109 114.653 115.700 0.104 0.000 2.537 25 S HA 0.720 5.188 4.470 -0.003 0.000 0.270 25 S C -0.153 174.501 174.600 0.090 0.000 1.142 25 S CA -0.357 57.855 58.200 0.020 0.000 0.870 25 S CB 1.176 64.372 63.200 -0.008 0.000 1.112 25 S HN 2.468 nan 8.310 nan 0.000 0.466 26 G N 0.345 109.190 108.800 0.076 0.000 2.211 26 G HA2 0.032 3.990 3.960 -0.003 0.000 0.201 26 G HA3 0.032 3.990 3.960 -0.003 0.000 0.201 26 G C -0.263 174.779 174.900 0.235 0.000 0.997 26 G CA 0.247 45.428 45.100 0.135 0.000 0.652 26 G HN 2.030 nan 8.290 nan 0.000 0.500 27 F N -0.036 119.959 119.950 0.075 0.000 2.773 27 F HA 0.795 5.321 4.527 -0.001 0.000 0.314 27 F C -0.470 175.430 175.800 0.166 0.000 1.160 27 F CA -0.625 57.415 58.000 0.066 0.000 0.920 27 F CB 0.964 39.959 39.000 -0.009 0.000 1.323 27 F HN 0.714 nan 8.300 nan 0.000 0.457 28 S N 1.292 117.105 115.700 0.188 0.000 2.599 28 S HA 0.576 5.044 4.470 -0.003 0.000 0.287 28 S C -0.652 174.087 174.600 0.232 0.000 1.105 28 S CA -0.778 57.501 58.200 0.132 0.000 0.899 28 S CB 1.897 65.171 63.200 0.123 0.000 1.100 28 S HN 0.844 nan 8.310 nan 0.000 0.482 29 L N 2.150 123.501 121.223 0.213 0.000 2.675 29 L HA 0.252 4.590 4.340 -0.003 0.000 0.239 29 L C 1.487 178.447 176.870 0.149 0.000 1.151 29 L CA 0.699 55.653 54.840 0.190 0.000 0.905 29 L CB -1.289 40.893 42.059 0.205 0.000 1.057 29 L HN 0.917 nan 8.230 nan 0.000 0.435 30 S N -3.186 112.602 115.700 0.147 0.000 2.559 30 S HA 0.201 4.669 4.470 -0.003 0.000 0.226 30 S C 0.358 175.043 174.600 0.142 0.000 1.000 30 S CA -0.678 57.599 58.200 0.127 0.000 0.948 30 S CB 0.287 63.551 63.200 0.106 0.000 0.870 30 S HN 0.233 nan 8.310 nan 0.000 0.497 31 D N 2.305 122.801 120.400 0.160 0.000 2.382 31 D HA 0.269 4.908 4.640 -0.003 0.000 0.245 31 D C -0.351 176.046 176.300 0.162 0.000 1.120 31 D CA -0.456 53.646 54.000 0.170 0.000 0.890 31 D CB 0.266 41.175 40.800 0.182 0.000 1.201 31 D HN 0.198 nan 8.370 nan 0.000 0.433 32 F N 1.285 121.267 119.950 0.054 0.000 2.607 32 F HA 0.277 4.802 4.527 -0.004 0.000 0.374 32 F C 1.695 177.509 175.800 0.024 0.000 1.104 32 F CA 1.013 59.034 58.000 0.034 0.000 1.296 32 F CB 0.353 39.364 39.000 0.019 0.000 1.085 32 F HN 0.559 nan 8.300 nan 0.000 0.584 33 G N 3.604 111.752 108.800 -1.087 0.000 2.270 33 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.268 33 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.268 33 G C 0.301 175.040 174.900 -0.268 0.000 0.982 33 G CA 0.276 44.878 45.100 -0.831 0.000 0.628 33 G HN 0.809 nan 8.290 nan 0.000 0.544 34 V N 1.302 121.113 119.914 -0.172 0.000 2.694 34 V HA 0.472 4.590 4.120 -0.003 0.000 0.306 34 V C 1.256 177.274 176.094 -0.127 0.000 1.054 34 V CA 1.202 63.399 62.300 -0.172 0.000 1.161 34 V CB 1.149 32.897 31.823 -0.125 0.000 0.916 34 V HN 0.906 nan 8.190 nan 0.000 0.490 35 G N 4.014 112.615 108.800 -0.331 0.000 2.600 35 G HA2 0.672 4.630 3.960 -0.003 0.000 0.303 35 G HA3 0.672 4.630 3.960 -0.003 0.000 0.303 35 G C -1.558 173.018 174.900 -0.539 0.000 1.253 35 G CA -0.538 44.257 45.100 -0.509 0.000 0.974 35 G HN 0.646 nan 8.290 nan 0.000 0.483 36 V N 0.044 119.672 119.914 -0.477 0.000 2.612 36 V HA 0.749 4.867 4.120 -0.003 0.000 0.301 36 V C 0.509 176.363 176.094 -0.401 0.000 1.059 36 V CA -0.221 61.840 62.300 -0.399 0.000 0.886 36 V CB 1.464 33.138 31.823 -0.250 0.000 1.007 36 V HN 1.137 nan 8.190 nan 0.000 0.426 37 G N 2.445 110.976 108.800 -0.450 0.000 2.568 37 G HA2 0.701 4.659 3.960 -0.003 0.000 0.313 37 G HA3 0.701 4.659 3.960 -0.003 0.000 0.313 37 G C -2.066 172.516 174.900 -0.530 0.000 1.227 37 G CA -0.662 44.207 45.100 -0.385 0.000 0.979 37 G HN 0.551 nan 8.290 nan 0.000 0.486 38 W N -0.184 120.937 121.300 -0.299 0.000 2.600 38 W HA 0.652 5.311 4.660 -0.002 0.000 0.325 38 W C -0.940 175.467 176.519 -0.187 0.000 1.034 38 W CA -0.438 56.806 57.345 -0.169 0.000 1.226 38 W CB 2.172 31.560 29.460 -0.119 0.000 1.379 38 W HN 0.185 nan 8.180 nan 0.000 0.466 39 I N 4.101 124.811 120.570 0.233 0.000 2.582 39 I HA 0.489 4.657 4.170 -0.003 0.000 0.292 39 I C -0.075 176.258 176.117 0.361 0.000 1.066 39 I CA -1.171 60.292 61.300 0.272 0.000 1.053 39 I CB 1.728 39.948 38.000 0.367 0.000 1.241 39 I HN 0.350 nan 8.210 nan 0.000 0.421 40 R N 5.002 125.605 120.500 0.172 0.000 2.892 40 R HA 0.750 5.089 4.340 -0.003 0.000 0.265 40 R C -1.361 174.962 176.300 0.038 0.000 1.025 40 R CA -0.725 55.313 56.100 -0.103 0.000 0.982 40 R CB 2.111 32.075 30.300 -0.559 0.000 1.185 40 R HN 0.728 nan 8.270 nan 0.000 0.484 41 Q N 2.322 122.099 119.800 -0.037 0.000 2.309 41 Q HA 0.410 4.748 4.340 -0.003 0.000 0.254 41 Q C -2.689 173.311 176.000 0.000 0.000 0.938 41 Q CA -1.912 53.933 55.803 0.070 0.000 0.789 41 Q CB 2.819 31.706 28.738 0.248 0.000 1.313 41 Q HN 0.446 nan 8.270 nan 0.000 0.438 42 P HA 0.180 nan 4.420 nan 0.000 0.272 42 P C -2.583 174.742 177.300 0.043 0.000 1.223 42 P CA -1.121 61.988 63.100 0.016 0.000 0.784 42 P CB 0.197 31.912 31.700 0.025 0.000 0.923 43 P HA -0.052 nan 4.420 nan 0.000 0.258 43 P C 0.971 178.307 177.300 0.060 0.000 1.172 43 P CA 1.725 64.864 63.100 0.065 0.000 0.762 43 P CB -0.303 31.445 31.700 0.080 0.000 0.764 44 G N 1.831 110.667 108.800 0.060 0.000 2.180 44 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.263 44 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.263 44 G C 0.335 175.263 174.900 0.047 0.000 0.989 44 G CA 0.247 45.379 45.100 0.052 0.000 0.692 44 G HN 0.478 nan 8.290 nan 0.000 0.526 45 K N -0.313 120.117 120.400 0.050 0.000 2.354 45 K HA 0.851 5.169 4.320 -0.003 0.000 0.238 45 K C 0.689 177.319 176.600 0.051 0.000 1.068 45 K CA -0.086 56.229 56.287 0.046 0.000 0.925 45 K CB 0.965 33.492 32.500 0.045 0.000 1.286 45 K HN 0.516 nan 8.250 nan 0.000 0.500 46 A N 0.605 123.455 122.820 0.050 0.000 2.272 46 A HA 0.470 4.788 4.320 -0.003 0.000 0.275 46 A C 0.069 177.701 177.584 0.080 0.000 1.096 46 A CA -0.509 51.561 52.037 0.055 0.000 0.822 46 A CB -0.053 18.977 19.000 0.050 0.000 1.088 46 A HN 0.519 nan 8.150 nan 0.000 0.495 47 L N 0.456 121.734 121.223 0.092 0.000 2.426 47 L HA 0.350 4.688 4.340 -0.003 0.000 0.271 47 L C 0.593 177.560 176.870 0.161 0.000 1.169 47 L CA 0.155 55.083 54.840 0.146 0.000 0.836 47 L CB 0.517 42.671 42.059 0.158 0.000 1.112 47 L HN 0.843 nan 8.230 nan 0.000 0.465 48 E N 1.964 122.275 120.200 0.185 0.000 2.246 48 E HA 0.148 4.497 4.350 -0.003 0.000 0.266 48 E C -1.601 175.155 176.600 0.259 0.000 0.880 48 E CA -0.813 55.702 56.400 0.193 0.000 0.762 48 E CB 1.281 31.056 29.700 0.125 0.000 1.180 48 E HN 0.464 nan 8.360 nan 0.000 0.416 49 W N 6.060 127.425 121.300 0.109 0.000 2.253 49 W HA 0.196 4.855 4.660 -0.002 0.000 0.322 49 W C -0.267 176.328 176.519 0.127 0.000 1.342 49 W CA 0.003 57.415 57.345 0.111 0.000 1.218 49 W CB 0.614 30.121 29.460 0.079 0.000 1.205 49 W HN 0.686 nan 8.180 nan 0.000 0.551 50 L N 4.031 124.969 121.223 -0.475 0.000 2.541 50 L HA 0.567 4.905 4.340 -0.003 0.000 0.187 50 L C 0.836 177.264 176.870 -0.736 0.000 1.098 50 L CA 0.399 55.025 54.840 -0.357 0.000 0.846 50 L CB -0.562 41.449 42.059 -0.080 0.000 1.151 50 L HN 0.498 nan 8.230 nan 0.000 0.492 51 A N -0.525 121.635 122.820 -1.100 0.000 2.540 51 A HA 0.685 5.004 4.320 -0.003 0.000 0.291 51 A C -1.952 175.222 177.584 -0.683 0.000 1.083 51 A CA -0.319 51.139 52.037 -0.965 0.000 0.650 51 A CB 1.671 20.459 19.000 -0.355 0.000 1.292 51 A HN 0.038 nan 8.150 nan 0.000 0.435 52 I N -0.015 120.332 120.570 -0.372 0.000 2.841 52 I HA 0.730 4.898 4.170 -0.003 0.000 0.298 52 I C -1.896 174.043 176.117 -0.296 0.000 1.304 52 I CA -0.799 60.355 61.300 -0.244 0.000 1.019 52 I CB 1.736 39.693 38.000 -0.071 0.000 1.282 52 I HN 0.851 nan 8.210 nan 0.000 0.432 53 I N 5.679 126.031 120.570 -0.363 0.000 2.730 53 I HA 0.520 4.688 4.170 -0.003 0.000 0.298 53 I C -1.586 174.286 176.117 -0.409 0.000 1.089 53 I CA -0.398 60.751 61.300 -0.252 0.000 1.041 53 I CB 1.962 39.916 38.000 -0.078 0.000 1.235 53 I HN 0.588 nan 8.210 nan 0.000 0.423 54 Y N 3.061 123.328 120.300 -0.056 0.000 2.675 54 Y HA 0.344 4.892 4.550 -0.004 0.000 0.328 54 Y C 1.411 177.281 175.900 -0.051 0.000 1.092 54 Y CA -0.421 57.629 58.100 -0.084 0.000 1.190 54 Y CB 1.291 39.680 38.460 -0.118 0.000 1.350 54 Y HN 0.468 nan 8.280 nan 0.000 0.525 55 S N 0.235 116.014 115.700 0.131 0.000 2.370 55 S HA -0.188 4.280 4.470 -0.003 0.000 0.226 55 S C 1.142 175.788 174.600 0.076 0.000 1.033 55 S CA 1.998 60.243 58.200 0.076 0.000 1.011 55 S CB -0.490 62.726 63.200 0.026 0.000 0.852 55 S HN 0.823 nan 8.310 nan 0.000 0.457 56 D N -0.545 119.889 120.400 0.058 0.000 2.328 56 D HA 0.095 4.733 4.640 -0.003 0.000 0.226 56 D C 0.339 176.679 176.300 0.067 0.000 1.066 56 D CA 0.502 54.535 54.000 0.055 0.000 0.861 56 D CB -0.337 40.477 40.800 0.024 0.000 0.912 56 D HN 0.266 nan 8.370 nan 0.000 0.521 57 D N -0.176 120.279 120.400 0.092 0.000 2.876 57 D HA -0.164 4.474 4.640 -0.003 0.000 0.196 57 D C -0.898 175.461 176.300 0.099 0.000 1.014 57 D CA 1.233 55.287 54.000 0.091 0.000 1.012 57 D CB -0.963 39.880 40.800 0.072 0.000 1.080 57 D HN 0.594 nan 8.370 nan 0.000 0.438 58 D N 0.558 121.029 120.400 0.119 0.000 2.344 58 D HA 0.369 5.008 4.640 -0.003 0.000 0.244 58 D C 0.512 176.914 176.300 0.170 0.000 1.134 58 D CA -0.008 54.061 54.000 0.115 0.000 0.930 58 D CB 0.948 41.787 40.800 0.066 0.000 1.175 58 D HN 0.510 nan 8.370 nan 0.000 0.437 59 K N -0.697 119.750 120.400 0.078 0.000 2.536 59 K HA 0.694 5.012 4.320 -0.003 0.000 0.269 59 K C -0.693 175.847 176.600 -0.100 0.000 0.965 59 K CA -1.201 55.054 56.287 -0.052 0.000 0.860 59 K CB 2.209 34.592 32.500 -0.195 0.000 1.423 59 K HN 0.185 nan 8.250 nan 0.000 0.438 60 R N 1.095 121.482 120.500 -0.188 0.000 2.651 60 R HA 0.417 4.755 4.340 -0.003 0.000 0.278 60 R C -1.397 174.775 176.300 -0.214 0.000 1.010 60 R CA -0.747 55.333 56.100 -0.033 0.000 0.896 60 R CB 1.230 31.690 30.300 0.267 0.000 1.211 60 R HN 0.701 nan 8.270 nan 0.000 0.456 61 Y N -0.778 119.630 120.300 0.180 0.000 2.587 61 Y HA 0.373 4.921 4.550 -0.002 0.000 0.337 61 Y C 0.893 176.934 175.900 0.236 0.000 1.065 61 Y CA -0.759 57.387 58.100 0.077 0.000 1.126 61 Y CB 1.724 40.203 38.460 0.031 0.000 1.279 61 Y HN 0.421 nan 8.280 nan 0.000 0.489 62 S N 2.355 118.257 115.700 0.337 0.000 2.510 62 S HA 0.121 4.589 4.470 -0.003 0.000 0.279 62 S C -1.742 173.013 174.600 0.259 0.000 1.284 62 S CA -1.281 57.147 58.200 0.380 0.000 1.059 62 S CB 0.510 63.881 63.200 0.285 0.000 0.901 62 S HN 0.415 nan 8.310 nan 0.000 0.491 63 P HA -0.135 nan 4.420 nan 0.000 0.216 63 P C 0.993 178.358 177.300 0.108 0.000 1.154 63 P CA 1.299 64.489 63.100 0.150 0.000 0.865 63 P CB -0.057 31.717 31.700 0.123 0.000 0.789 64 S N -2.428 113.337 115.700 0.109 0.000 2.803 64 S HA 0.123 4.592 4.470 -0.003 0.000 0.228 64 S C 1.065 175.704 174.600 0.064 0.000 0.953 64 S CA 0.230 58.476 58.200 0.078 0.000 0.983 64 S CB -0.477 62.769 63.200 0.077 0.000 0.784 64 S HN -0.068 nan 8.310 nan 0.000 0.498 65 L N 1.368 122.630 121.223 0.065 0.000 3.195 65 L HA 0.222 4.561 4.340 -0.003 0.000 0.290 65 L C 1.642 178.501 176.870 -0.018 0.000 1.092 65 L CA 0.669 55.528 54.840 0.032 0.000 1.094 65 L CB -1.127 40.962 42.059 0.051 0.000 1.743 65 L HN 0.416 nan 8.230 nan 0.000 0.579 66 N N 0.750 119.451 118.700 0.001 0.000 2.484 66 N HA -0.230 4.509 4.740 -0.003 0.000 0.193 66 N C 1.093 176.490 175.510 -0.188 0.000 1.033 66 N CA 1.978 54.965 53.050 -0.105 0.000 0.906 66 N CB -0.606 37.898 38.487 0.028 0.000 0.947 66 N HN 0.508 nan 8.380 nan 0.000 0.448 67 T N -4.497 109.989 114.554 -0.114 0.000 3.086 67 T HA 0.308 4.656 4.350 -0.003 0.000 0.250 67 T C 1.380 176.004 174.700 -0.126 0.000 1.074 67 T CA -0.302 61.730 62.100 -0.114 0.000 0.988 67 T CB 0.062 68.892 68.868 -0.062 0.000 0.988 67 T HN 0.242 nan 8.240 nan 0.000 0.530 68 R N -0.106 120.311 120.500 -0.138 0.000 2.446 68 R HA 0.466 4.804 4.340 -0.003 0.000 0.254 68 R C -0.152 176.050 176.300 -0.164 0.000 0.918 68 R CA -0.085 55.941 56.100 -0.122 0.000 1.069 68 R CB 0.569 30.823 30.300 -0.076 0.000 1.194 68 R HN 0.328 nan 8.270 nan 0.000 0.534 69 L N 0.676 121.743 121.223 -0.259 0.000 2.334 69 L HA 0.524 4.862 4.340 -0.003 0.000 0.276 69 L C -0.526 176.067 176.870 -0.461 0.000 1.014 69 L CA -0.621 54.047 54.840 -0.286 0.000 0.815 69 L CB 2.338 44.301 42.059 -0.160 0.000 1.268 69 L HN -0.133 nan 8.230 nan 0.000 0.428 70 T N 3.320 117.777 114.554 -0.160 0.000 3.031 70 T HA 0.467 4.816 4.350 -0.003 0.000 0.305 70 T C -0.734 174.057 174.700 0.151 0.000 0.985 70 T CA -0.256 61.839 62.100 -0.009 0.000 1.008 70 T CB 1.706 70.541 68.868 -0.054 0.000 1.005 70 T HN 0.387 nan 8.240 nan 0.000 0.444 71 I N 3.932 124.710 120.570 0.346 0.000 2.441 71 I HA 0.712 4.880 4.170 -0.003 0.000 0.295 71 I C -0.135 176.056 176.117 0.123 0.000 0.994 71 I CA -0.164 61.232 61.300 0.160 0.000 1.144 71 I CB 1.338 39.387 38.000 0.082 0.000 1.314 71 I HN 0.812 nan 8.210 nan 0.000 0.445 72 T N 3.313 117.929 114.554 0.102 0.000 2.841 72 T HA 0.635 4.983 4.350 -0.003 0.000 0.296 72 T C -1.199 173.569 174.700 0.112 0.000 1.166 72 T CA -1.019 61.137 62.100 0.093 0.000 1.007 72 T CB 1.998 70.907 68.868 0.069 0.000 1.253 72 T HN 0.669 nan 8.240 nan 0.000 0.511 73 K N 0.143 120.603 120.400 0.100 0.000 2.501 73 K HA 0.651 4.969 4.320 -0.003 0.000 0.252 73 K C -1.942 174.710 176.600 0.087 0.000 0.934 73 K CA -0.843 55.515 56.287 0.118 0.000 0.797 73 K CB 2.137 34.718 32.500 0.135 0.000 1.270 73 K HN 0.536 nan 8.250 nan 0.000 0.431 74 D N 2.698 123.141 120.400 0.072 0.000 2.381 74 D HA 0.102 4.740 4.640 -0.003 0.000 0.235 74 D C 0.405 176.726 176.300 0.035 0.000 1.068 74 D CA -0.527 53.497 54.000 0.039 0.000 0.832 74 D CB 1.919 42.726 40.800 0.012 0.000 1.101 74 D HN 0.708 nan 8.370 nan 0.000 0.515 75 T N -0.151 114.430 114.554 0.046 0.000 3.088 75 T HA -0.063 4.285 4.350 -0.003 0.000 0.259 75 T C 1.522 176.228 174.700 0.010 0.000 1.122 75 T CA 0.776 62.906 62.100 0.051 0.000 1.095 75 T CB -0.068 68.844 68.868 0.073 0.000 0.930 75 T HN 0.248 nan 8.240 nan 0.000 0.508 76 S N 1.238 116.934 115.700 -0.006 0.000 2.470 76 S HA 0.184 4.652 4.470 -0.003 0.000 0.225 76 S C 1.819 176.386 174.600 -0.055 0.000 1.006 76 S CA -0.214 57.973 58.200 -0.021 0.000 0.934 76 S CB -0.103 63.090 63.200 -0.011 0.000 0.778 76 S HN 0.292 nan 8.310 nan 0.000 0.517 77 K N 0.978 121.334 120.400 -0.073 0.000 2.356 77 K HA 0.220 4.538 4.320 -0.003 0.000 0.195 77 K C -0.110 176.351 176.600 -0.232 0.000 1.037 77 K CA 0.044 56.260 56.287 -0.118 0.000 1.014 77 K CB -0.270 32.176 32.500 -0.091 0.000 0.815 77 K HN 0.233 nan 8.250 nan 0.000 0.507 78 N N 2.088 120.637 118.700 -0.252 0.000 2.756 78 N HA -0.160 4.578 4.740 -0.003 0.000 0.248 78 N C -1.086 173.812 175.510 -1.020 0.000 1.062 78 N CA 0.747 53.456 53.050 -0.568 0.000 0.696 78 N CB -0.993 37.110 38.487 -0.641 0.000 0.946 78 N HN 0.392 nan 8.380 nan 0.000 0.548 79 Q N -1.138 118.425 119.800 -0.395 0.000 2.451 79 Q HA 0.754 5.093 4.340 -0.003 0.000 0.281 79 Q C -0.784 175.293 176.000 0.128 0.000 1.099 79 Q CA -0.906 54.779 55.803 -0.196 0.000 0.806 79 Q CB 2.699 31.367 28.738 -0.116 0.000 1.419 79 Q HN 0.023 nan 8.270 nan 0.000 0.427 80 V N 1.383 121.450 119.914 0.255 0.000 2.656 80 V HA 0.521 4.640 4.120 -0.003 0.000 0.307 80 V C -0.820 175.476 176.094 0.338 0.000 1.051 80 V CA -0.680 61.808 62.300 0.313 0.000 0.893 80 V CB 2.143 34.188 31.823 0.370 0.000 0.999 80 V HN 0.512 nan 8.190 nan 0.000 0.426 81 V N 5.308 125.365 119.914 0.238 0.000 2.604 81 V HA 0.585 4.703 4.120 -0.003 0.000 0.305 81 V C -0.727 175.365 176.094 -0.004 0.000 1.043 81 V CA -0.659 61.715 62.300 0.123 0.000 0.888 81 V CB 1.862 33.713 31.823 0.046 0.000 0.995 81 V HN 0.662 nan 8.190 nan 0.000 0.429 82 L N 5.486 126.540 121.223 -0.281 0.000 2.356 82 L HA 0.763 5.101 4.340 -0.003 0.000 0.277 82 L C -0.861 175.777 176.870 -0.386 0.000 0.996 82 L CA -0.111 54.431 54.840 -0.497 0.000 0.822 82 L CB 1.968 43.263 42.059 -1.274 0.000 1.256 82 L HN 0.451 nan 8.230 nan 0.000 0.413 83 V N 5.993 125.761 119.914 -0.245 0.000 2.409 83 V HA 0.512 4.630 4.120 -0.003 0.000 0.291 83 V C -0.148 175.831 176.094 -0.193 0.000 1.020 83 V CA -0.431 61.748 62.300 -0.201 0.000 0.848 83 V CB 1.532 33.277 31.823 -0.129 0.000 0.990 83 V HN 0.869 nan 8.190 nan 0.000 0.430 84 M N 5.595 125.075 119.600 -0.200 0.000 2.181 84 M HA 0.559 5.037 4.480 -0.003 0.000 0.323 84 M C 0.057 176.283 176.300 -0.123 0.000 1.004 84 M CA -0.195 55.011 55.300 -0.157 0.000 0.941 84 M CB 1.739 34.241 32.600 -0.163 0.000 1.579 84 M HN 0.853 nan 8.290 nan 0.000 0.427 85 T N 1.568 116.062 114.554 -0.100 0.000 2.927 85 T HA 0.503 4.851 4.350 -0.003 0.000 0.281 85 T C 0.097 174.761 174.700 -0.061 0.000 0.998 85 T CA -0.737 61.316 62.100 -0.080 0.000 1.019 85 T CB 0.876 69.698 68.868 -0.075 0.000 1.061 85 T HN 0.942 nan 8.240 nan 0.000 0.518 86 R N -0.457 120.012 120.500 -0.051 0.000 3.038 86 R HA -0.112 4.226 4.340 -0.003 0.000 0.242 86 R C -0.093 176.188 176.300 -0.032 0.000 0.866 86 R CA 0.339 56.416 56.100 -0.039 0.000 0.601 86 R CB -2.744 27.535 30.300 -0.034 0.000 1.107 86 R HN 0.880 nan 8.270 nan 0.000 0.492 87 V N -0.588 119.305 119.914 -0.034 0.000 3.051 87 V HA 0.701 4.820 4.120 -0.003 0.000 0.306 87 V C 0.743 176.830 176.094 -0.011 0.000 1.083 87 V CA 0.159 62.447 62.300 -0.020 0.000 1.104 87 V CB 1.734 33.541 31.823 -0.026 0.000 1.027 87 V HN 0.781 nan 8.190 nan 0.000 0.483 88 S N 1.226 116.928 115.700 0.003 0.000 2.651 88 S HA 0.659 5.128 4.470 -0.003 0.000 0.279 88 S C -2.270 172.337 174.600 0.013 0.000 1.148 88 S CA -1.200 57.000 58.200 -0.000 0.000 0.837 88 S CB 1.534 64.733 63.200 -0.002 0.000 1.138 88 S HN 0.476 nan 8.310 nan 0.000 0.478 89 P HA -0.140 nan 4.420 nan 0.000 0.217 89 P C 1.668 178.985 177.300 0.029 0.000 1.148 89 P CA 1.732 64.838 63.100 0.010 0.000 0.834 89 P CB -0.347 31.345 31.700 -0.013 0.000 0.783 90 V N -3.611 116.319 119.914 0.027 0.000 3.078 90 V HA -0.121 3.997 4.120 -0.003 0.000 0.265 90 V C 1.332 177.460 176.094 0.057 0.000 1.122 90 V CA 1.813 64.135 62.300 0.036 0.000 1.141 90 V CB -1.252 30.588 31.823 0.029 0.000 0.735 90 V HN 0.049 nan 8.190 nan 0.000 0.498 91 D N 0.348 120.792 120.400 0.074 0.000 2.340 91 D HA 0.053 4.691 4.640 -0.003 0.000 0.220 91 D C 0.726 177.135 176.300 0.181 0.000 1.039 91 D CA 0.484 54.562 54.000 0.130 0.000 0.866 91 D CB 0.087 40.962 40.800 0.125 0.000 0.913 91 D HN 0.454 nan 8.370 nan 0.000 0.523 92 T N 1.540 116.169 114.554 0.125 0.000 2.817 92 T HA 0.431 4.779 4.350 -0.003 0.000 0.295 92 T C 0.272 175.040 174.700 0.113 0.000 0.958 92 T CA 0.022 62.206 62.100 0.139 0.000 1.157 92 T CB 0.889 69.821 68.868 0.107 0.000 0.898 92 T HN 0.157 nan 8.240 nan 0.000 0.536 93 A N 3.425 126.327 122.820 0.137 0.000 2.438 93 A HA 0.668 4.986 4.320 -0.003 0.000 0.301 93 A C -0.543 177.032 177.584 -0.016 0.000 1.101 93 A CA -0.957 51.077 52.037 -0.006 0.000 0.621 93 A CB 0.760 19.652 19.000 -0.179 0.000 1.350 93 A HN 0.517 nan 8.150 nan 0.000 0.496 94 T N 1.145 115.603 114.554 -0.159 0.000 2.767 94 T HA 0.599 4.947 4.350 -0.003 0.000 0.284 94 T C -1.478 172.947 174.700 -0.458 0.000 0.973 94 T CA 0.427 62.384 62.100 -0.238 0.000 0.996 94 T CB 0.038 68.716 68.868 -0.318 0.000 0.927 94 T HN 0.324 nan 8.240 nan 0.000 0.456 95 Y N 2.767 122.919 120.300 -0.246 0.000 2.331 95 Y HA 0.561 5.110 4.550 -0.002 0.000 0.338 95 Y C -0.312 175.552 175.900 -0.060 0.000 0.992 95 Y CA -1.174 56.912 58.100 -0.023 0.000 1.121 95 Y CB 0.694 39.239 38.460 0.142 0.000 1.184 95 Y HN 0.531 nan 8.280 nan 0.000 0.469 96 F N 2.294 122.473 119.950 0.381 0.000 2.508 96 F HA 0.631 5.158 4.527 -0.001 0.000 0.325 96 F C -0.068 175.687 175.800 -0.075 0.000 1.090 96 F CA -1.247 56.892 58.000 0.232 0.000 0.945 96 F CB 1.252 40.471 39.000 0.367 0.000 1.156 96 F HN 0.493 nan 8.300 nan 0.000 0.463 97 c N 1.044 119.514 118.600 -0.216 0.000 2.493 97 c HA 1.015 5.584 4.570 -0.003 0.000 0.326 97 c C -0.309 173.498 174.090 -0.471 0.000 1.200 97 c CA -0.738 55.107 56.329 -0.808 0.000 1.739 97 c CB 0.416 42.114 42.510 -1.353 0.000 2.300 97 c HN 1.120 nan 8.230 nan 0.000 0.500 98 A N 1.516 123.967 122.820 -0.615 0.000 2.556 98 A HA 0.767 5.085 4.320 -0.003 0.000 0.294 98 A C -1.075 176.218 177.584 -0.485 0.000 1.091 98 A CA -0.333 51.319 52.037 -0.641 0.000 0.704 98 A CB 1.126 19.290 19.000 -1.395 0.000 1.300 98 A HN 1.193 nan 8.150 nan 0.000 0.406 99 H N 1.441 120.210 119.070 -0.503 0.000 2.472 99 H HA 0.624 5.178 4.556 -0.004 0.000 0.335 99 H C -0.727 174.321 175.328 -0.466 0.000 1.136 99 H CA -0.207 55.511 56.048 -0.551 0.000 1.264 99 H CB 1.027 30.381 29.762 -0.679 0.000 1.486 99 H HN 0.726 nan 8.280 nan 0.000 0.517 100 R N 4.492 124.343 120.500 -1.081 0.000 2.502 100 R HA 0.289 4.627 4.340 -0.003 0.000 0.300 100 R C -0.479 175.336 176.300 -0.808 0.000 0.984 100 R CA -0.805 54.879 56.100 -0.692 0.000 0.882 100 R CB 1.104 31.165 30.300 -0.398 0.000 1.180 100 R HN 0.749 nan 8.270 nan 0.000 0.444 101 R N 1.311 121.547 120.500 -0.441 0.000 2.679 101 R HA 0.153 4.492 4.340 -0.003 0.000 0.268 101 R C 0.545 176.743 176.300 -0.171 0.000 1.044 101 R CA 0.496 56.466 56.100 -0.218 0.000 1.105 101 R CB 0.582 30.859 30.300 -0.039 0.000 0.989 101 R HN 0.698 nan 8.270 nan 0.000 0.447 102 G N 2.025 110.757 108.800 -0.114 0.000 2.521 102 G HA2 0.438 4.396 3.960 -0.003 0.000 0.323 102 G HA3 0.438 4.396 3.960 -0.003 0.000 0.323 102 G C -2.435 172.465 174.900 -0.001 0.000 1.211 102 G CA -1.502 43.536 45.100 -0.103 0.000 0.979 102 G HN 0.328 nan 8.290 nan 0.000 0.490 103 P HA 0.183 nan 4.420 nan 0.000 0.265 103 P C 0.496 177.886 177.300 0.150 0.000 1.193 103 P CA 0.111 63.282 63.100 0.119 0.000 0.765 103 P CB 0.678 32.500 31.700 0.203 0.000 0.823 116 P HA 0.293 nan 4.420 nan 0.000 0.278 116 P C 1.125 178.418 177.300 -0.013 0.000 1.502 116 P CA 0.431 63.529 63.100 -0.003 0.000 1.114 116 P CB 0.886 32.588 31.700 0.004 0.000 1.541 117 V N -3.541 116.361 119.914 -0.021 0.000 3.461 117 V HA 0.183 4.301 4.120 -0.003 0.000 0.267 117 V C 0.670 176.742 176.094 -0.037 0.000 1.186 117 V CA 0.342 62.617 62.300 -0.040 0.000 1.154 117 V CB -1.209 30.588 31.823 -0.043 0.000 0.802 117 V HN -0.047 nan 8.190 nan 0.000 0.474 118 N N 3.067 121.752 118.700 -0.025 0.000 3.254 118 N HA 0.664 5.402 4.740 -0.003 0.000 0.308 118 N C 0.019 175.523 175.510 -0.011 0.000 1.281 118 N CA 1.028 54.065 53.050 -0.022 0.000 1.212 118 N CB 0.530 39.005 38.487 -0.019 0.000 1.478 118 N HN 0.833 nan 8.380 nan 0.000 0.548 119 A N 0.311 123.123 122.820 -0.013 0.000 2.567 119 A HA 0.251 4.569 4.320 -0.003 0.000 0.301 119 A C -1.408 176.172 177.584 -0.007 0.000 0.940 119 A CA -0.769 51.278 52.037 0.017 0.000 0.637 119 A CB 0.476 19.499 19.000 0.040 0.000 1.332 119 A HN 0.097 nan 8.150 nan 0.000 0.427 120 M N 2.964 122.586 119.600 0.036 0.000 2.055 120 M HA 0.216 4.695 4.480 -0.003 0.000 0.347 120 M C 0.577 176.939 176.300 0.104 0.000 1.123 120 M CA -0.295 54.957 55.300 -0.081 0.000 1.035 120 M CB 0.600 33.030 32.600 -0.283 0.000 1.484 120 M HN 0.906 nan 8.290 nan 0.000 0.428 121 D N 2.248 122.687 120.400 0.066 0.000 2.249 121 D HA 0.010 4.648 4.640 -0.003 0.000 0.205 121 D C 0.144 176.552 176.300 0.180 0.000 0.962 121 D CA 0.663 54.743 54.000 0.134 0.000 0.860 121 D CB 0.440 41.292 40.800 0.087 0.000 0.955 121 D HN 0.304 nan 8.370 nan 0.000 0.505 122 V N 0.244 120.241 119.914 0.137 0.000 2.686 122 V HA 0.397 4.515 4.120 -0.003 0.000 0.306 122 V C -1.254 174.932 176.094 0.153 0.000 1.065 122 V CA -1.056 61.343 62.300 0.166 0.000 0.894 122 V CB 1.747 33.574 31.823 0.006 0.000 1.004 122 V HN 0.029 nan 8.190 nan 0.000 0.424 123 W N 1.648 122.931 121.300 -0.028 0.000 2.647 123 W HA 0.788 5.446 4.660 -0.004 0.000 0.353 123 W C 0.759 177.299 176.519 0.035 0.000 1.080 123 W CA -0.522 56.809 57.345 -0.024 0.000 1.208 123 W CB 1.385 30.787 29.460 -0.097 0.000 1.396 123 W HN 0.788 nan 8.180 nan 0.000 0.573 124 G N 0.140 109.127 108.800 0.312 0.000 2.621 124 G HA2 0.296 4.254 3.960 -0.003 0.000 0.271 124 G HA3 0.296 4.254 3.960 -0.003 0.000 0.271 124 G C 0.239 175.357 174.900 0.364 0.000 1.236 124 G CA -0.484 44.775 45.100 0.264 0.000 0.958 124 G HN 0.609 nan 8.290 nan 0.000 0.512 125 Q N -0.847 119.125 119.800 0.286 0.000 2.389 125 Q HA 0.380 4.719 4.340 -0.003 0.000 0.204 125 Q C 1.080 177.323 176.000 0.405 0.000 0.944 125 Q CA 0.367 56.348 55.803 0.297 0.000 0.908 125 Q CB 0.117 28.961 28.738 0.177 0.000 1.002 125 Q HN 1.269 nan 8.270 nan 0.000 0.493 126 G N 1.159 110.150 108.800 0.318 0.000 2.712 126 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.686 126 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.686 126 G C -1.346 173.524 174.900 -0.050 0.000 1.181 126 G CA -0.442 44.615 45.100 -0.072 0.000 0.762 126 G HN 0.346 nan 8.290 nan 0.000 0.641 127 I N 1.351 121.886 120.570 -0.059 0.000 2.466 127 I HA 0.720 4.889 4.170 -0.003 0.000 0.289 127 I C 0.525 176.660 176.117 0.030 0.000 1.026 127 I CA -0.330 60.987 61.300 0.029 0.000 1.078 127 I CB 1.990 40.047 38.000 0.095 0.000 1.249 127 I HN 0.984 nan 8.210 nan 0.000 0.429 128 T N 6.345 120.914 114.554 0.025 0.000 2.771 128 T HA 0.560 4.908 4.350 -0.003 0.000 0.291 128 T C -0.665 174.092 174.700 0.095 0.000 0.954 128 T CA -0.366 61.767 62.100 0.056 0.000 1.045 128 T CB 0.794 69.680 68.868 0.031 0.000 0.917 128 T HN 0.318 nan 8.240 nan 0.000 0.484 129 V N 5.186 125.197 119.914 0.163 0.000 2.459 129 V HA 0.516 4.635 4.120 -0.003 0.000 0.295 129 V C 0.395 176.581 176.094 0.153 0.000 1.029 129 V CA -0.755 61.622 62.300 0.128 0.000 0.874 129 V CB 1.977 33.839 31.823 0.065 0.000 0.985 129 V HN 1.082 nan 8.190 nan 0.000 0.438 130 T N 5.853 120.489 114.554 0.137 0.000 2.792 130 T HA 0.654 5.002 4.350 -0.003 0.000 0.280 130 T C -0.425 174.368 174.700 0.156 0.000 0.990 130 T CA -0.178 62.025 62.100 0.170 0.000 0.960 130 T CB 1.159 70.163 68.868 0.227 0.000 0.939 130 T HN 0.335 nan 8.240 nan 0.000 0.439 131 I N 3.026 123.668 120.570 0.120 0.000 2.307 131 I HA 0.548 4.717 4.170 -0.003 0.000 0.289 131 I C 0.329 176.472 176.117 0.043 0.000 1.021 131 I CA 0.158 61.500 61.300 0.070 0.000 1.224 131 I CB 1.256 39.281 38.000 0.042 0.000 1.376 131 I HN 0.532 nan 8.210 nan 0.000 0.470 132 S N 2.837 118.545 115.700 0.013 0.000 2.537 132 S HA 0.397 4.865 4.470 -0.003 0.000 0.271 132 S C 0.480 174.965 174.600 -0.190 0.000 1.148 132 S CA -0.230 57.901 58.200 -0.115 0.000 0.868 132 S CB 1.389 64.481 63.200 -0.181 0.000 1.115 132 S HN 0.598 nan 8.310 nan 0.000 0.461 133 S N 1.392 116.957 115.700 -0.224 0.000 2.575 133 S HA 0.189 4.657 4.470 -0.003 0.000 0.215 133 S C 0.853 175.290 174.600 -0.272 0.000 0.966 133 S CA 0.413 58.497 58.200 -0.192 0.000 0.911 133 S CB -0.603 62.516 63.200 -0.136 0.000 0.780 133 S HN 1.014 nan 8.310 nan 0.000 0.514 134 T N -0.096 114.158 114.554 -0.500 0.000 2.874 134 T HA 0.624 4.973 4.350 -0.003 0.000 0.281 134 T C 0.050 174.471 174.700 -0.465 0.000 0.994 134 T CA -0.515 61.265 62.100 -0.534 0.000 1.015 134 T CB 1.316 69.779 68.868 -0.674 0.000 1.028 134 T HN 0.111 nan 8.240 nan 0.000 0.523 135 S N 0.577 116.157 115.700 -0.201 0.000 2.690 135 S HA 0.505 4.973 4.470 -0.003 0.000 0.291 135 S C 0.137 174.829 174.600 0.153 0.000 1.138 135 S CA -0.861 57.334 58.200 -0.009 0.000 1.013 135 S CB 1.131 64.335 63.200 0.007 0.000 1.053 135 S HN 0.907 nan 8.310 nan 0.000 0.539 136 T N 2.619 117.317 114.554 0.239 0.000 2.923 136 T HA 0.156 4.504 4.350 -0.003 0.000 0.304 136 T C 0.018 174.879 174.700 0.268 0.000 1.044 136 T CA 0.632 62.921 62.100 0.316 0.000 1.141 136 T CB -0.264 68.724 68.868 0.200 0.000 1.023 136 T HN 0.581 nan 8.240 nan 0.000 0.533 137 K N 1.528 122.147 120.400 0.365 0.000 2.575 137 K HA 0.498 4.816 4.320 -0.003 0.000 0.255 137 K C -0.084 176.675 176.600 0.267 0.000 0.953 137 K CA -0.699 55.742 56.287 0.257 0.000 0.840 137 K CB 1.089 33.698 32.500 0.183 0.000 1.303 137 K HN 0.690 nan 8.250 nan 0.000 0.438 138 G N 3.602 112.531 108.800 0.215 0.000 2.569 138 G HA2 0.394 4.352 3.960 -0.003 0.000 0.249 138 G HA3 0.394 4.352 3.960 -0.003 0.000 0.249 138 G C -2.396 172.523 174.900 0.032 0.000 1.216 138 G CA -1.066 44.131 45.100 0.161 0.000 0.845 138 G HN 0.507 nan 8.290 nan 0.000 0.568 139 P HA 0.313 nan 4.420 nan 0.000 0.282 139 P C -0.545 176.690 177.300 -0.107 0.000 1.259 139 P CA -0.461 62.610 63.100 -0.048 0.000 0.826 139 P CB 1.823 33.426 31.700 -0.161 0.000 1.064 140 S N 0.055 115.663 115.700 -0.154 0.000 2.565 140 S HA 0.438 4.907 4.470 -0.003 0.000 0.290 140 S C -0.228 174.045 174.600 -0.545 0.000 1.150 140 S CA -0.577 57.399 58.200 -0.373 0.000 1.058 140 S CB 0.808 63.750 63.200 -0.429 0.000 1.032 140 S HN 0.212 nan 8.310 nan 0.000 0.510 141 V N 4.140 123.677 119.914 -0.628 0.000 2.407 141 V HA 0.500 4.619 4.120 -0.003 0.000 0.291 141 V C -1.200 174.592 176.094 -0.503 0.000 1.018 141 V CA -0.568 61.457 62.300 -0.457 0.000 0.842 141 V CB 0.408 32.081 31.823 -0.251 0.000 0.996 141 V HN 0.705 nan 8.190 nan 0.000 0.426 142 F N 6.123 126.089 119.950 0.026 0.000 2.458 142 F HA 0.652 5.177 4.527 -0.003 0.000 0.330 142 F C -2.032 173.800 175.800 0.053 0.000 1.082 142 F CA -2.952 55.070 58.000 0.036 0.000 0.995 142 F CB 1.724 40.747 39.000 0.039 0.000 1.170 142 F HN 0.268 nan 8.300 nan 0.000 0.478 143 P HA 0.232 nan 4.420 nan 0.000 0.279 143 P C -0.987 176.418 177.300 0.175 0.000 1.239 143 P CA -0.096 63.120 63.100 0.194 0.000 0.789 143 P CB 1.379 33.176 31.700 0.161 0.000 0.933 144 L N 2.667 123.992 121.223 0.172 0.000 2.337 144 L HA 0.601 4.939 4.340 -0.003 0.000 0.269 144 L C 0.243 177.176 176.870 0.104 0.000 1.018 144 L CA -0.494 54.423 54.840 0.129 0.000 0.876 144 L CB 1.106 43.249 42.059 0.141 0.000 1.236 144 L HN 0.420 nan 8.230 nan 0.000 0.436 145 A N 3.857 126.723 122.820 0.077 0.000 2.401 145 A HA 0.908 5.226 4.320 -0.003 0.000 0.310 145 A C -2.204 175.400 177.584 0.033 0.000 1.075 145 A CA -1.325 50.747 52.037 0.058 0.000 0.746 145 A CB 0.717 19.762 19.000 0.075 0.000 1.277 145 A HN 0.514 nan 8.150 nan 0.000 0.425 155 T N 0.671 115.214 114.554 -0.019 0.000 2.794 155 T HA 0.753 5.102 4.350 -0.003 0.000 0.280 155 T C -0.050 174.626 174.700 -0.040 0.000 0.987 155 T CA 0.507 62.588 62.100 -0.031 0.000 0.993 155 T CB 1.227 70.078 68.868 -0.028 0.000 0.939 155 T HN 0.900 nan 8.240 nan 0.000 0.449 156 A N 3.091 125.872 122.820 -0.065 0.000 2.380 156 A HA 0.954 5.272 4.320 -0.003 0.000 0.315 156 A C -0.533 176.977 177.584 -0.122 0.000 1.101 156 A CA -0.740 51.250 52.037 -0.078 0.000 0.771 156 A CB 1.536 20.492 19.000 -0.074 0.000 1.287 156 A HN 1.176 nan 8.150 nan 0.000 0.436 157 A N 0.615 123.371 122.820 -0.106 0.000 2.365 157 A HA 0.858 5.176 4.320 -0.003 0.000 0.318 157 A C -0.811 176.694 177.584 -0.132 0.000 1.091 157 A CA -0.443 51.519 52.037 -0.126 0.000 0.763 157 A CB 0.762 19.729 19.000 -0.055 0.000 1.248 157 A HN 2.021 nan 8.150 nan 0.000 0.442 158 L N -0.936 120.174 121.223 -0.189 0.000 2.568 158 L HA 1.071 5.409 4.340 -0.003 0.000 0.257 158 L C -0.011 176.808 176.870 -0.084 0.000 1.024 158 L CA 0.003 54.769 54.840 -0.122 0.000 0.854 158 L CB 1.345 43.298 42.059 -0.177 0.000 1.460 158 L HN 1.466 nan 8.230 nan 0.000 0.409 159 G N -1.368 107.521 108.800 0.148 0.000 2.427 159 G HA2 0.563 4.521 3.960 -0.003 0.000 0.306 159 G HA3 0.563 4.521 3.960 -0.003 0.000 0.306 159 G C -2.044 173.138 174.900 0.470 0.000 1.280 159 G CA -0.283 45.061 45.100 0.406 0.000 0.837 159 G HN 0.811 nan 8.290 nan 0.000 0.482 160 c N -0.521 118.331 118.600 0.420 0.000 2.547 160 c HA 0.708 5.277 4.570 -0.003 0.000 0.313 160 c C -0.612 173.590 174.090 0.186 0.000 1.191 160 c CA -0.541 55.921 56.329 0.222 0.000 1.474 160 c CB 0.838 43.376 42.510 0.047 0.000 2.081 160 c HN 0.794 nan 8.230 nan 0.000 0.476 161 L N 4.531 125.858 121.223 0.174 0.000 2.262 161 L HA 0.628 4.967 4.340 -0.003 0.000 0.288 161 L C -0.549 176.398 176.870 0.129 0.000 1.035 161 L CA 0.200 55.151 54.840 0.185 0.000 0.820 161 L CB 0.975 43.183 42.059 0.249 0.000 1.204 161 L HN 0.510 nan 8.230 nan 0.000 0.424 162 V N 6.014 125.989 119.914 0.100 0.000 2.320 162 V HA 0.367 4.485 4.120 -0.003 0.000 0.265 162 V C 0.247 176.443 176.094 0.170 0.000 1.048 162 V CA -0.485 61.833 62.300 0.029 0.000 0.865 162 V CB 0.458 32.243 31.823 -0.063 0.000 1.043 162 V HN 0.750 nan 8.190 nan 0.000 0.474 163 K N 3.143 123.633 120.400 0.150 0.000 2.203 163 K HA 0.398 4.716 4.320 -0.003 0.000 0.251 163 K C -0.547 176.184 176.600 0.217 0.000 0.944 163 K CA -0.586 55.841 56.287 0.232 0.000 0.829 163 K CB 1.105 33.776 32.500 0.284 0.000 1.125 163 K HN 0.609 nan 8.250 nan 0.000 0.430 164 D N 2.229 122.744 120.400 0.192 0.000 2.828 164 D HA -0.219 4.419 4.640 -0.003 0.000 0.241 164 D C -1.110 175.285 176.300 0.158 0.000 1.142 164 D CA 1.231 55.306 54.000 0.124 0.000 0.755 164 D CB -1.376 39.489 40.800 0.108 0.000 1.014 164 D HN 0.488 nan 8.370 nan 0.000 0.420 165 Y N -1.464 118.858 120.300 0.037 0.000 2.598 165 Y HA 0.825 5.373 4.550 -0.003 0.000 0.340 165 Y C -0.885 175.117 175.900 0.169 0.000 1.038 165 Y CA -1.829 56.221 58.100 -0.084 0.000 1.100 165 Y CB 1.530 39.721 38.460 -0.449 0.000 1.281 165 Y HN -0.034 nan 8.280 nan 0.000 0.488 166 F N 2.563 122.581 119.950 0.114 0.000 2.669 166 F HA 0.584 5.109 4.527 -0.003 0.000 0.315 166 F C -3.109 172.971 175.800 0.466 0.000 1.109 166 F CA -1.747 56.411 58.000 0.264 0.000 1.028 166 F CB 2.286 41.363 39.000 0.129 0.000 1.287 166 F HN 0.478 nan 8.300 nan 0.000 0.452 167 P HA 0.275 nan 4.420 nan 0.000 0.304 167 P C -0.959 176.250 177.300 -0.152 0.000 1.310 167 P CA -0.314 62.243 63.100 -0.904 0.000 0.796 167 P CB 1.370 32.527 31.700 -0.905 0.000 1.297 168 E N 0.257 120.225 120.200 -0.386 0.000 2.425 168 E HA 0.153 4.501 4.350 -0.003 0.000 0.258 168 E C -1.725 174.826 176.600 -0.080 0.000 1.151 168 E CA -0.658 55.588 56.400 -0.256 0.000 0.958 168 E CB -0.273 29.143 29.700 -0.473 0.000 0.968 168 E HN 0.445 nan 8.360 nan 0.000 0.451 169 P HA 0.411 nan 4.420 nan 0.000 0.309 169 P C -1.110 176.230 177.300 0.067 0.000 1.302 169 P CA -0.591 62.512 63.100 0.005 0.000 0.835 169 P CB 1.661 33.337 31.700 -0.040 0.000 1.324 170 V N -0.617 119.271 119.914 -0.044 0.000 2.925 170 V HA 0.596 4.714 4.120 -0.003 0.000 0.311 170 V C -0.805 175.220 176.094 -0.115 0.000 1.104 170 V CA -0.424 61.783 62.300 -0.156 0.000 0.954 170 V CB 2.270 33.771 31.823 -0.537 0.000 1.022 170 V HN 0.916 nan 8.190 nan 0.000 0.427 171 T N 2.414 116.903 114.554 -0.109 0.000 2.829 171 T HA 0.844 5.192 4.350 -0.003 0.000 0.280 171 T C -1.023 173.613 174.700 -0.105 0.000 0.999 171 T CA -0.665 61.386 62.100 -0.082 0.000 0.983 171 T CB 1.570 70.400 68.868 -0.064 0.000 0.968 171 T HN 0.603 nan 8.240 nan 0.000 0.446 172 V N 2.728 122.591 119.914 -0.085 0.000 2.638 172 V HA 0.824 4.942 4.120 -0.003 0.000 0.306 172 V C -0.053 175.982 176.094 -0.098 0.000 1.052 172 V CA -0.780 61.444 62.300 -0.127 0.000 0.885 172 V CB 1.717 33.481 31.823 -0.099 0.000 0.999 172 V HN 1.303 nan 8.190 nan 0.000 0.424 173 S N 2.329 117.921 115.700 -0.180 0.000 2.627 173 S HA 0.830 5.298 4.470 -0.003 0.000 0.283 173 S C -1.834 172.626 174.600 -0.232 0.000 1.127 173 S CA -0.824 57.328 58.200 -0.080 0.000 0.863 173 S CB 1.921 65.099 63.200 -0.037 0.000 1.121 173 S HN 0.527 nan 8.310 nan 0.000 0.479 174 W N 0.917 122.228 121.300 0.018 0.000 2.587 174 W HA 0.552 5.210 4.660 -0.003 0.000 0.324 174 W C -0.177 176.364 176.519 0.036 0.000 1.040 174 W CA -0.153 57.218 57.345 0.043 0.000 1.222 174 W CB 0.913 30.414 29.460 0.068 0.000 1.381 174 W HN 0.856 nan 8.180 nan 0.000 0.483 175 N N 1.843 120.676 118.700 0.221 0.000 2.725 175 N HA -0.242 4.496 4.740 -0.003 0.000 0.251 175 N C 0.186 175.735 175.510 0.064 0.000 1.031 175 N CA 1.629 54.754 53.050 0.125 0.000 0.720 175 N CB -1.731 36.839 38.487 0.138 0.000 0.930 175 N HN 0.538 nan 8.380 nan 0.000 0.543 176 S N -3.336 112.379 115.700 0.024 0.000 3.587 176 S HA -0.150 4.318 4.470 -0.003 0.000 0.337 176 S C 1.459 176.071 174.600 0.020 0.000 1.119 176 S CA 1.734 59.937 58.200 0.004 0.000 0.976 176 S CB -1.653 61.546 63.200 -0.002 0.000 0.922 176 S HN 1.747 nan 8.310 nan 0.000 0.503 177 G N -0.196 108.633 108.800 0.048 0.000 2.213 177 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.236 177 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.236 177 G C 0.895 175.830 174.900 0.059 0.000 0.991 177 G CA 0.843 45.974 45.100 0.051 0.000 0.629 177 G HN 1.768 nan 8.290 nan 0.000 0.517 178 A N -0.471 122.386 122.820 0.060 0.000 2.067 178 A HA 0.524 4.842 4.320 -0.003 0.000 0.219 178 A C 1.203 178.828 177.584 0.068 0.000 1.158 178 A CA 1.351 53.419 52.037 0.051 0.000 0.661 178 A CB 0.049 19.072 19.000 0.038 0.000 0.801 178 A HN 0.966 nan 8.150 nan 0.000 0.452 179 L N 0.598 121.890 121.223 0.115 0.000 2.298 179 L HA 0.353 4.691 4.340 -0.003 0.000 0.284 179 L C 0.923 177.859 176.870 0.110 0.000 1.013 179 L CA 0.279 55.193 54.840 0.122 0.000 0.824 179 L CB 1.872 44.053 42.059 0.203 0.000 1.221 179 L HN 0.448 nan 8.230 nan 0.000 0.418 180 T N -2.116 112.464 114.554 0.044 0.000 3.057 180 T HA 0.070 4.418 4.350 -0.003 0.000 0.254 180 T C 0.728 175.402 174.700 -0.044 0.000 0.965 180 T CA 0.283 62.395 62.100 0.020 0.000 0.978 180 T CB 0.170 69.049 68.868 0.018 0.000 1.169 180 T HN 0.512 nan 8.240 nan 0.000 0.489 181 S N 0.823 116.489 115.700 -0.056 0.000 2.548 181 S HA 0.554 5.022 4.470 -0.003 0.000 0.277 181 S C 1.471 175.977 174.600 -0.156 0.000 1.315 181 S CA 0.285 58.428 58.200 -0.096 0.000 1.050 181 S CB 0.548 63.709 63.200 -0.064 0.000 0.918 181 S HN 1.566 nan 8.310 nan 0.000 0.497 182 G N 1.476 110.136 108.800 -0.233 0.000 2.213 182 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.236 182 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.236 182 G C 0.025 174.660 174.900 -0.441 0.000 0.991 182 G CA -0.127 44.791 45.100 -0.303 0.000 0.629 182 G HN 1.164 nan 8.290 nan 0.000 0.517 183 V N 1.054 120.738 119.914 -0.383 0.000 2.614 183 V HA 0.536 4.654 4.120 -0.003 0.000 0.291 183 V C 0.283 176.148 176.094 -0.382 0.000 1.049 183 V CA 0.064 62.169 62.300 -0.325 0.000 1.038 183 V CB 1.187 32.942 31.823 -0.113 0.000 0.980 183 V HN 0.423 nan 8.190 nan 0.000 0.481 184 H N 1.342 120.349 119.070 -0.105 0.000 3.172 184 H HA 0.347 4.902 4.556 -0.003 0.000 0.322 184 H C -0.521 174.668 175.328 -0.232 0.000 1.003 184 H CA -0.470 55.423 56.048 -0.258 0.000 1.466 184 H CB 1.408 30.925 29.762 -0.407 0.000 1.673 184 H HN 0.626 nan 8.280 nan 0.000 0.512 185 T N 4.537 119.067 114.554 -0.041 0.000 2.743 185 T HA 0.219 4.567 4.350 -0.003 0.000 0.292 185 T C -0.077 174.587 174.700 -0.059 0.000 0.972 185 T CA -0.471 61.663 62.100 0.058 0.000 0.967 185 T CB -0.001 68.924 68.868 0.094 0.000 0.926 185 T HN 0.198 nan 8.240 nan 0.000 0.459 186 F N 3.707 123.726 119.950 0.115 0.000 2.380 186 F HA 0.385 4.911 4.527 -0.003 0.000 0.325 186 F C -1.645 174.204 175.800 0.081 0.000 1.136 186 F CA -2.359 55.691 58.000 0.083 0.000 1.171 186 F CB -0.097 38.948 39.000 0.076 0.000 1.230 186 F HN 0.333 nan 8.300 nan 0.000 0.554 187 P HA 0.189 nan 4.420 nan 0.000 0.268 187 P C -0.938 176.485 177.300 0.205 0.000 1.204 187 P CA -0.189 63.017 63.100 0.176 0.000 0.768 187 P CB 0.546 32.334 31.700 0.147 0.000 0.842 188 A N 2.907 125.836 122.820 0.181 0.000 2.366 188 A HA 0.480 4.799 4.320 -0.003 0.000 0.249 188 A C 0.041 177.770 177.584 0.240 0.000 1.084 188 A CA -0.260 51.915 52.037 0.230 0.000 0.794 188 A CB 0.082 19.223 19.000 0.235 0.000 1.034 188 A HN 0.457 nan 8.150 nan 0.000 0.491 189 V N -0.222 119.835 119.914 0.238 0.000 2.555 189 V HA 0.660 4.778 4.120 -0.003 0.000 0.302 189 V C -0.389 175.784 176.094 0.132 0.000 1.038 189 V CA -1.007 61.396 62.300 0.171 0.000 0.887 189 V CB 1.218 33.096 31.823 0.092 0.000 0.991 189 V HN 0.843 nan 8.190 nan 0.000 0.434 190 L N 4.596 125.831 121.223 0.020 0.000 2.278 190 L HA 0.467 4.806 4.340 -0.003 0.000 0.287 190 L C 0.439 177.216 176.870 -0.154 0.000 1.072 190 L CA 0.507 55.176 54.840 -0.285 0.000 0.819 190 L CB 0.605 42.490 42.059 -0.289 0.000 1.176 190 L HN 0.906 nan 8.230 nan 0.000 0.435 191 Q N 1.958 121.660 119.800 -0.164 0.000 2.407 191 Q HA 0.178 4.516 4.340 -0.003 0.000 0.214 191 Q C 1.249 177.193 176.000 -0.094 0.000 1.043 191 Q CA 0.340 56.089 55.803 -0.091 0.000 0.983 191 Q CB 0.538 29.236 28.738 -0.066 0.000 1.211 191 Q HN 0.804 nan 8.270 nan 0.000 0.564 192 S N -0.794 114.868 115.700 -0.062 0.000 2.474 192 S HA -0.135 4.333 4.470 -0.003 0.000 0.235 192 S C 1.685 176.244 174.600 -0.070 0.000 0.997 192 S CA 1.117 59.283 58.200 -0.057 0.000 0.949 192 S CB -0.280 62.897 63.200 -0.039 0.000 0.766 192 S HN 0.629 nan 8.310 nan 0.000 0.517 193 S N 0.220 115.875 115.700 -0.076 0.000 2.562 193 S HA 0.405 4.873 4.470 -0.003 0.000 0.221 193 S C 1.670 176.196 174.600 -0.124 0.000 0.975 193 S CA 0.528 58.679 58.200 -0.082 0.000 0.918 193 S CB -0.691 62.473 63.200 -0.061 0.000 0.772 193 S HN 1.494 nan 8.310 nan 0.000 0.531 194 G N 0.488 109.197 108.800 -0.153 0.000 2.176 194 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.253 194 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.253 194 G C -0.133 174.619 174.900 -0.247 0.000 0.979 194 G CA 0.297 45.269 45.100 -0.214 0.000 0.641 194 G HN 0.535 nan 8.290 nan 0.000 0.530 195 L N -0.324 120.783 121.223 -0.193 0.000 2.330 195 L HA 0.696 5.034 4.340 -0.003 0.000 0.271 195 L C 0.464 177.171 176.870 -0.272 0.000 1.013 195 L CA -1.555 53.202 54.840 -0.138 0.000 0.816 195 L CB 1.080 43.107 42.059 -0.053 0.000 1.287 195 L HN 0.051 nan 8.230 nan 0.000 0.435 196 Y N 0.354 120.485 120.300 -0.282 0.000 2.316 196 Y HA 0.414 4.962 4.550 -0.003 0.000 0.324 196 Y C 0.552 176.253 175.900 -0.331 0.000 1.267 196 Y CA 0.067 57.874 58.100 -0.487 0.000 1.311 196 Y CB 1.663 39.446 38.460 -1.129 0.000 1.267 196 Y HN 0.432 nan 8.280 nan 0.000 0.516 197 S N 2.403 118.175 115.700 0.120 0.000 2.603 197 S HA 0.698 5.166 4.470 -0.003 0.000 0.274 197 S C -1.963 172.805 174.600 0.281 0.000 1.168 197 S CA -0.681 57.660 58.200 0.235 0.000 0.963 197 S CB 0.245 63.530 63.200 0.142 0.000 1.078 197 S HN 0.578 nan 8.310 nan 0.000 0.477 198 L N 2.241 123.660 121.223 0.328 0.000 2.415 198 L HA 1.021 5.359 4.340 -0.003 0.000 0.256 198 L C -0.603 176.397 176.870 0.217 0.000 1.010 198 L CA -0.557 54.441 54.840 0.264 0.000 0.826 198 L CB 1.612 43.844 42.059 0.287 0.000 1.405 198 L HN 0.571 nan 8.230 nan 0.000 0.410 199 S N 0.224 116.064 115.700 0.233 0.000 2.566 199 S HA 0.886 5.355 4.470 -0.003 0.000 0.298 199 S C -0.537 174.297 174.600 0.390 0.000 1.083 199 S CA -0.424 57.923 58.200 0.246 0.000 0.978 199 S CB 1.561 64.847 63.200 0.143 0.000 1.073 199 S HN 1.096 nan 8.310 nan 0.000 0.491 200 S N 0.998 116.923 115.700 0.374 0.000 2.594 200 S HA 0.730 5.199 4.470 -0.003 0.000 0.296 200 S C -0.712 174.191 174.600 0.505 0.000 1.124 200 S CA -0.449 58.019 58.200 0.447 0.000 1.011 200 S CB 0.662 64.098 63.200 0.392 0.000 1.016 200 S HN 1.636 nan 8.310 nan 0.000 0.485 201 V N 2.208 122.371 119.914 0.415 0.000 3.040 201 V HA 1.008 5.126 4.120 -0.003 0.000 0.312 201 V C -0.783 175.264 176.094 -0.079 0.000 1.115 201 V CA -0.732 61.694 62.300 0.211 0.000 0.998 201 V CB 1.511 33.490 31.823 0.261 0.000 1.042 201 V HN 0.767 nan 8.190 nan 0.000 0.433 202 V N 1.231 120.919 119.914 -0.376 0.000 2.808 202 V HA 0.701 4.820 4.120 -0.003 0.000 0.308 202 V C -0.441 175.401 176.094 -0.421 0.000 1.099 202 V CA 0.214 62.189 62.300 -0.542 0.000 0.920 202 V CB 2.381 33.584 31.823 -1.033 0.000 1.014 202 V HN 1.263 nan 8.190 nan 0.000 0.425 203 T N 5.333 119.701 114.554 -0.310 0.000 2.794 203 T HA 0.739 5.087 4.350 -0.003 0.000 0.280 203 T C -0.626 173.926 174.700 -0.246 0.000 0.987 203 T CA 0.122 62.086 62.100 -0.227 0.000 0.993 203 T CB 0.990 69.785 68.868 -0.122 0.000 0.939 203 T HN 1.335 nan 8.240 nan 0.000 0.449 204 V N 3.167 122.935 119.914 -0.244 0.000 3.167 204 V HA 0.841 4.959 4.120 -0.003 0.000 0.310 204 V C -3.112 172.920 176.094 -0.102 0.000 1.207 204 V CA -3.090 59.098 62.300 -0.187 0.000 1.059 204 V CB 1.715 33.358 31.823 -0.301 0.000 1.079 204 V HN 0.541 nan 8.190 nan 0.000 0.446 205 P HA 0.375 nan 4.420 nan 0.000 0.276 205 P C 0.694 177.994 177.300 -0.000 0.000 1.235 205 P CA 0.196 63.288 63.100 -0.013 0.000 0.772 205 P CB 1.350 33.055 31.700 0.008 0.000 0.871 206 S N 2.145 117.841 115.700 -0.007 0.000 2.372 206 S HA -0.199 4.270 4.470 -0.003 0.000 0.227 206 S C 1.909 176.524 174.600 0.024 0.000 1.044 206 S CA 2.245 60.447 58.200 0.003 0.000 1.050 206 S CB -0.910 62.290 63.200 -0.000 0.000 0.901 206 S HN 0.696 nan 8.310 nan 0.000 0.447 207 S N 1.576 117.289 115.700 0.023 0.000 2.440 207 S HA -0.122 4.347 4.470 -0.003 0.000 0.238 207 S C 1.856 176.483 174.600 0.044 0.000 1.010 207 S CA 1.340 59.556 58.200 0.028 0.000 0.972 207 S CB -0.606 62.605 63.200 0.019 0.000 0.774 207 S HN 0.633 nan 8.310 nan 0.000 0.501 208 S N 1.633 117.372 115.700 0.066 0.000 2.470 208 S HA 0.176 4.644 4.470 -0.003 0.000 0.225 208 S C 1.727 176.417 174.600 0.149 0.000 1.006 208 S CA 0.238 58.500 58.200 0.103 0.000 0.934 208 S CB -0.776 62.518 63.200 0.156 0.000 0.778 208 S HN 0.508 nan 8.310 nan 0.000 0.517 209 L N 1.150 122.459 121.223 0.144 0.000 2.189 209 L HA -0.016 4.322 4.340 -0.003 0.000 0.214 209 L C 2.588 179.527 176.870 0.116 0.000 1.097 209 L CA 1.347 56.284 54.840 0.162 0.000 0.764 209 L CB -0.595 41.518 42.059 0.091 0.000 0.900 209 L HN 0.589 nan 8.230 nan 0.000 0.436 210 G N -2.259 106.584 108.800 0.072 0.000 3.126 210 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.224 210 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.224 210 G C 1.324 176.240 174.900 0.028 0.000 1.142 210 G CA 0.769 45.898 45.100 0.047 0.000 0.759 210 G HN 0.412 nan 8.290 nan 0.000 0.550 211 T N -3.638 110.929 114.554 0.021 0.000 2.966 211 T HA 0.271 4.620 4.350 -0.003 0.000 0.254 211 T C 0.641 175.317 174.700 -0.041 0.000 0.961 211 T CA -0.103 61.995 62.100 -0.004 0.000 0.915 211 T CB 0.473 69.340 68.868 -0.000 0.000 1.186 211 T HN 0.085 nan 8.240 nan 0.000 0.505 212 Q N 3.164 122.926 119.800 -0.063 0.000 2.256 212 Q HA 0.562 4.900 4.340 -0.003 0.000 0.257 212 Q C -0.454 175.321 176.000 -0.375 0.000 0.936 212 Q CA -0.305 55.370 55.803 -0.214 0.000 0.903 212 Q CB 1.628 30.233 28.738 -0.223 0.000 1.263 212 Q HN 0.490 nan 8.270 nan 0.000 0.440 213 T N 0.623 114.919 114.554 -0.430 0.000 2.902 213 T HA 0.628 4.976 4.350 -0.003 0.000 0.283 213 T C -0.919 173.439 174.700 -0.569 0.000 1.009 213 T CA -0.454 61.440 62.100 -0.343 0.000 1.051 213 T CB 0.582 69.376 68.868 -0.122 0.000 0.999 213 T HN 0.416 nan 8.240 nan 0.000 0.474 214 Y N 0.558 120.944 120.300 0.143 0.000 2.326 214 Y HA 0.544 5.092 4.550 -0.003 0.000 0.331 214 Y C 0.270 176.363 175.900 0.322 0.000 0.962 214 Y CA -0.814 57.450 58.100 0.275 0.000 1.167 214 Y CB 2.287 40.894 38.460 0.244 0.000 1.148 214 Y HN 0.789 nan 8.280 nan 0.000 0.463 215 T N 2.699 117.499 114.554 0.409 0.000 2.879 215 T HA 0.392 4.740 4.350 -0.003 0.000 0.290 215 T C -0.669 173.880 174.700 -0.251 0.000 0.993 215 T CA -0.744 61.415 62.100 0.098 0.000 0.975 215 T CB 0.342 69.226 68.868 0.027 0.000 0.981 215 T HN 0.757 nan 8.240 nan 0.000 0.439 216 c N 2.968 121.179 118.600 -0.649 0.000 2.330 216 c HA 0.700 5.268 4.570 -0.003 0.000 0.344 216 c C 0.058 173.836 174.090 -0.521 0.000 1.273 216 c CA -1.200 54.473 56.329 -1.094 0.000 1.879 216 c CB -1.103 40.624 42.510 -1.305 0.000 2.376 216 c HN 0.876 nan 8.230 nan 0.000 0.534 217 N N 2.010 120.450 118.700 -0.434 0.000 2.437 217 N HA 0.556 5.294 4.740 -0.003 0.000 0.259 217 N C -0.886 174.484 175.510 -0.234 0.000 0.983 217 N CA -0.445 52.454 53.050 -0.251 0.000 0.937 217 N CB 1.614 39.998 38.487 -0.172 0.000 1.122 217 N HN 0.649 nan 8.380 nan 0.000 0.499 218 V N 2.166 121.961 119.914 -0.199 0.000 2.435 218 V HA 0.408 4.526 4.120 -0.003 0.000 0.290 218 V C -0.192 175.822 176.094 -0.134 0.000 1.030 218 V CA -0.812 61.379 62.300 -0.181 0.000 0.881 218 V CB 1.364 33.069 31.823 -0.197 0.000 0.983 218 V HN 0.773 nan 8.190 nan 0.000 0.445 219 N N 1.950 120.578 118.700 -0.119 0.000 2.480 219 N HA 0.309 5.047 4.740 -0.003 0.000 0.289 219 N C -1.101 174.383 175.510 -0.043 0.000 1.073 219 N CA -0.542 52.462 53.050 -0.075 0.000 0.885 219 N CB 0.961 39.406 38.487 -0.071 0.000 1.421 219 N HN 0.929 nan 8.380 nan 0.000 0.503 220 H N 5.066 124.054 119.070 -0.137 0.000 2.539 220 H HA 0.185 4.739 4.556 -0.003 0.000 0.247 220 H C 0.496 175.787 175.328 -0.061 0.000 1.363 220 H CA -0.556 55.418 56.048 -0.123 0.000 1.371 220 H CB 0.674 30.362 29.762 -0.123 0.000 1.438 220 H HN 0.583 nan 8.280 nan 0.000 0.523 221 K N 2.378 122.662 120.400 -0.194 0.000 2.074 221 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 221 K C -1.039 175.395 176.600 -0.277 0.000 1.048 221 K CA 0.956 57.132 56.287 -0.186 0.000 0.926 221 K CB -1.321 31.102 32.500 -0.130 0.000 0.713 221 K HN 0.484 nan 8.250 nan 0.000 0.444 222 P HA -0.171 nan 4.420 nan 0.000 0.218 222 P C 1.242 178.376 177.300 -0.276 0.000 1.150 222 P CA 1.963 64.826 63.100 -0.395 0.000 0.841 222 P CB -0.001 31.386 31.700 -0.522 0.000 0.784 223 S N -4.025 111.481 115.700 -0.325 0.000 2.733 223 S HA 0.087 4.555 4.470 -0.003 0.000 0.247 223 S C 0.504 175.102 174.600 -0.003 0.000 1.043 223 S CA -0.446 57.739 58.200 -0.025 0.000 1.066 223 S CB -1.038 62.293 63.200 0.218 0.000 1.045 223 S HN 0.093 nan 8.310 nan 0.000 0.586 224 N N 1.409 120.070 118.700 -0.065 0.000 2.652 224 N HA -0.137 4.601 4.740 -0.003 0.000 0.281 224 N C -1.405 174.112 175.510 0.011 0.000 1.084 224 N CA 1.089 54.121 53.050 -0.031 0.000 0.775 224 N CB -0.737 37.732 38.487 -0.030 0.000 0.923 224 N HN 0.494 nan 8.380 nan 0.000 0.558 225 T N 3.244 117.823 114.554 0.042 0.000 2.833 225 T HA 0.311 4.659 4.350 -0.003 0.000 0.297 225 T C -0.159 174.541 174.700 -0.001 0.000 1.015 225 T CA -0.484 61.637 62.100 0.035 0.000 0.963 225 T CB 1.625 70.530 68.868 0.063 0.000 0.955 225 T HN 0.152 nan 8.240 nan 0.000 0.449 226 K N 2.553 122.937 120.400 -0.026 0.000 2.221 226 K HA 0.772 5.090 4.320 -0.003 0.000 0.258 226 K C -1.181 175.382 176.600 -0.061 0.000 0.944 226 K CA -0.780 55.478 56.287 -0.049 0.000 0.823 226 K CB 2.005 34.478 32.500 -0.045 0.000 1.113 226 K HN 0.308 nan 8.250 nan 0.000 0.431 227 V N 2.436 122.299 119.914 -0.086 0.000 2.808 227 V HA 0.254 4.372 4.120 -0.003 0.000 0.308 227 V C -1.230 174.795 176.094 -0.114 0.000 1.099 227 V CA -1.043 61.199 62.300 -0.096 0.000 0.920 227 V CB 2.266 34.019 31.823 -0.118 0.000 1.014 227 V HN 0.719 nan 8.190 nan 0.000 0.425 228 D N 3.333 123.675 120.400 -0.097 0.000 2.425 228 D HA 0.512 5.150 4.640 -0.003 0.000 0.240 228 D C -0.570 175.676 176.300 -0.090 0.000 1.080 228 D CA -0.489 53.448 54.000 -0.104 0.000 0.836 228 D CB 2.348 43.104 40.800 -0.075 0.000 1.125 228 D HN 0.489 nan 8.370 nan 0.000 0.525 229 K N 2.085 122.416 120.400 -0.114 0.000 2.502 229 K HA 0.355 4.673 4.320 -0.003 0.000 0.254 229 K C -0.787 175.797 176.600 -0.028 0.000 0.947 229 K CA -0.870 55.375 56.287 -0.069 0.000 0.834 229 K CB 1.107 33.556 32.500 -0.085 0.000 1.112 229 K HN 0.131 nan 8.250 nan 0.000 0.427 230 R N 2.859 123.374 120.500 0.024 0.000 2.308 230 R HA 0.549 4.888 4.340 -0.003 0.000 0.305 230 R C -1.354 175.023 176.300 0.129 0.000 1.053 230 R CA -0.328 55.822 56.100 0.084 0.000 0.957 230 R CB 0.869 31.206 30.300 0.063 0.000 1.022 230 R HN 0.356 nan 8.270 nan 0.000 0.461 231 V N 5.425 125.467 119.914 0.212 0.000 2.686 231 V HA 0.347 4.465 4.120 -0.003 0.000 0.306 231 V C -0.043 176.198 176.094 0.245 0.000 1.065 231 V CA -0.555 61.873 62.300 0.213 0.000 0.894 231 V CB 1.533 33.507 31.823 0.251 0.000 1.004 231 V HN 1.054 nan 8.190 nan 0.000 0.424 232 E N 4.646 124.953 120.200 0.179 0.000 3.471 232 E HA 0.523 4.871 4.350 -0.003 0.000 0.253 232 E C -2.416 174.255 176.600 0.118 0.000 1.036 232 E CA -0.763 55.743 56.400 0.175 0.000 0.924 232 E CB -0.126 29.650 29.700 0.127 0.000 3.088 232 E HN 0.499 nan 8.360 nan 0.000 0.570 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P CA 0.000 63.138 63.100 0.063 0.000 0.800 233 P CB 0.000 31.730 31.700 0.050 0.000 0.726