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 3ks0_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSIT SGYWNWIRKF PGNKLEYMGY DATA SEQUENCE ISYGGSTYYN PSLESRISIT RDTSKNQYYL QLNSVTTEDT ATYFcARLFG DATA SEQUENCE SYYFDYWGQG TTLTVSSAKT TPPSVYPLAP GXXXXXXSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPR 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 0.000 176.548 176.600 -0.087 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 V N 1.027 120.851 119.914 -0.150 0.000 3.802 2 V HA -0.200 3.920 4.120 -0.000 0.000 0.508 2 V C -1.127 174.853 176.094 -0.190 0.000 0.682 2 V CA 1.003 63.122 62.300 -0.302 0.000 2.028 2 V CB -0.835 30.455 31.823 -0.888 0.000 2.432 2 V HN 0.660 nan 8.190 nan 0.000 0.510 3 Q N 5.055 124.794 119.800 -0.101 0.000 2.331 3 Q HA 0.754 5.094 4.340 -0.000 0.000 0.267 3 Q C -0.387 175.633 176.000 0.033 0.000 1.006 3 Q CA -0.642 55.151 55.803 -0.017 0.000 0.818 3 Q CB 2.426 31.163 28.738 -0.003 0.000 1.276 3 Q HN 0.880 nan 8.270 nan 0.000 0.450 4 L N 2.335 123.614 121.223 0.093 0.000 2.296 4 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 4 L C 0.017 176.939 176.870 0.085 0.000 1.023 4 L CA -0.702 54.214 54.840 0.125 0.000 0.812 4 L CB 1.268 43.457 42.059 0.217 0.000 1.223 4 L HN 0.313 nan 8.230 nan 0.000 0.421 5 Q N 3.868 123.694 119.800 0.044 0.000 2.320 5 Q HA 0.234 4.574 4.340 -0.000 0.000 0.268 5 Q C -0.714 175.297 176.000 0.018 0.000 1.023 5 Q CA -0.583 55.239 55.803 0.032 0.000 0.744 5 Q CB 2.494 31.247 28.738 0.025 0.000 1.246 5 Q HN 0.533 nan 8.270 nan 0.000 0.462 6 E N 1.001 121.219 120.200 0.031 0.000 2.331 6 E HA 0.494 4.844 4.350 -0.000 0.000 0.272 6 E C -0.643 175.994 176.600 0.062 0.000 1.036 6 E CA -0.362 56.080 56.400 0.071 0.000 0.864 6 E CB 1.117 30.901 29.700 0.140 0.000 1.035 6 E HN 0.197 nan 8.360 nan 0.000 0.408 7 S N 0.236 115.983 115.700 0.079 0.000 2.568 7 S HA 0.919 5.389 4.470 -0.000 0.000 0.293 7 S C -0.146 174.464 174.600 0.017 0.000 1.089 7 S CA -0.248 57.977 58.200 0.041 0.000 0.945 7 S CB 2.112 65.337 63.200 0.041 0.000 1.077 7 S HN 0.908 nan 8.310 nan 0.000 0.485 8 G N 1.107 109.897 108.800 -0.016 0.000 2.315 8 G HA2 0.507 4.467 3.960 -0.000 0.000 0.294 8 G HA3 0.507 4.467 3.960 -0.000 0.000 0.294 8 G C -3.460 171.408 174.900 -0.053 0.000 1.300 8 G CA -0.792 44.274 45.100 -0.056 0.000 0.843 8 G HN 0.545 nan 8.290 nan 0.000 0.527 9 P HA 0.494 nan 4.420 nan 0.000 0.270 9 P C 0.799 178.074 177.300 -0.042 0.000 1.223 9 P CA 0.733 63.802 63.100 -0.051 0.000 0.785 9 P CB 1.079 32.742 31.700 -0.061 0.000 0.923 10 S N 0.509 116.198 115.700 -0.018 0.000 2.497 10 S HA 0.193 4.663 4.470 -0.000 0.000 0.221 10 S C 0.396 175.008 174.600 0.021 0.000 1.037 10 S CA 0.425 58.622 58.200 -0.004 0.000 0.920 10 S CB -0.027 63.169 63.200 -0.007 0.000 0.800 10 S HN 0.334 nan 8.310 nan 0.000 0.505 11 L N 1.447 122.687 121.223 0.029 0.000 2.408 11 L HA 0.771 5.111 4.340 -0.000 0.000 0.268 11 L C -1.568 175.333 176.870 0.051 0.000 0.986 11 L CA -0.774 54.110 54.840 0.074 0.000 0.820 11 L CB 2.390 44.520 42.059 0.118 0.000 1.303 11 L HN -0.028 nan 8.230 nan 0.000 0.411 12 V N 4.107 124.054 119.914 0.055 0.000 2.808 12 V HA 0.442 4.562 4.120 -0.000 0.000 0.308 12 V C -0.561 175.551 176.094 0.031 0.000 1.099 12 V CA -0.998 61.314 62.300 0.021 0.000 0.920 12 V CB 2.305 34.116 31.823 -0.021 0.000 1.014 12 V HN 0.662 nan 8.190 nan 0.000 0.425 13 K N 5.533 125.942 120.400 0.015 0.000 2.298 13 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 13 K C -2.420 174.177 176.600 -0.006 0.000 1.032 13 K CA -1.414 54.875 56.287 0.003 0.000 0.958 13 K CB 0.830 33.327 32.500 -0.006 0.000 0.978 13 K HN 0.398 nan 8.250 nan 0.000 0.472 14 P HA -0.080 nan 4.420 nan 0.000 0.267 14 P C 0.188 177.479 177.300 -0.015 0.000 1.200 14 P CA 0.843 63.938 63.100 -0.009 0.000 0.772 14 P CB 0.842 32.535 31.700 -0.011 0.000 0.855 15 S N -0.794 114.898 115.700 -0.014 0.000 1.794 15 S HA -0.199 4.271 4.470 -0.000 0.000 0.246 15 S C 0.765 175.351 174.600 -0.024 0.000 1.023 15 S CA 0.838 59.027 58.200 -0.018 0.000 1.311 15 S CB -2.072 61.117 63.200 -0.018 0.000 1.603 15 S HN 0.591 nan 8.310 nan 0.000 0.545 16 Q N 0.177 119.960 119.800 -0.027 0.000 2.179 16 Q HA 0.608 4.948 4.340 -0.000 0.000 0.174 16 Q C -0.425 175.544 176.000 -0.051 0.000 1.044 16 Q CA 0.110 55.891 55.803 -0.037 0.000 1.105 16 Q CB 0.499 29.216 28.738 -0.035 0.000 1.213 16 Q HN 0.412 nan 8.270 nan 0.000 0.574 17 T N 1.780 116.296 114.554 -0.064 0.000 2.977 17 T HA 0.277 4.627 4.350 -0.000 0.000 0.346 17 T C -0.833 173.799 174.700 -0.112 0.000 1.140 17 T CA -0.547 61.501 62.100 -0.087 0.000 1.040 17 T CB 0.258 69.078 68.868 -0.080 0.000 1.046 17 T HN 0.266 nan 8.240 nan 0.000 0.494 18 L N 3.092 124.229 121.223 -0.143 0.000 2.490 18 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 18 L C 0.117 176.850 176.870 -0.229 0.000 1.201 18 L CA 0.669 55.391 54.840 -0.197 0.000 0.869 18 L CB 0.818 42.716 42.059 -0.269 0.000 1.123 18 L HN 0.480 nan 8.230 nan 0.000 0.484 19 S N 5.493 121.062 115.700 -0.219 0.000 2.605 19 S HA 0.707 5.177 4.470 -0.000 0.000 0.308 19 S C -0.877 173.586 174.600 -0.229 0.000 1.113 19 S CA -0.693 57.380 58.200 -0.212 0.000 1.049 19 S CB 0.427 63.535 63.200 -0.153 0.000 1.001 19 S HN 0.626 nan 8.310 nan 0.000 0.480 20 L N 3.597 124.649 121.223 -0.285 0.000 2.365 20 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 20 L C -0.334 176.549 176.870 0.021 0.000 1.000 20 L CA -0.669 54.020 54.840 -0.250 0.000 0.819 20 L CB 2.489 44.178 42.059 -0.616 0.000 1.284 20 L HN 0.520 nan 8.230 nan 0.000 0.418 21 T N 0.587 115.247 114.554 0.176 0.000 2.856 21 T HA 0.310 4.660 4.350 -0.000 0.000 0.283 21 T C -0.913 173.890 174.700 0.170 0.000 1.008 21 T CA -0.389 61.874 62.100 0.272 0.000 0.997 21 T CB 1.899 70.922 68.868 0.259 0.000 0.992 21 T HN 0.612 nan 8.240 nan 0.000 0.454 22 c N 3.565 122.115 118.600 -0.083 0.000 2.316 22 c HA 0.650 5.220 4.570 -0.000 0.000 0.324 22 c C 0.126 174.100 174.090 -0.193 0.000 1.226 22 c CA -0.542 55.642 56.329 -0.243 0.000 1.450 22 c CB -0.979 41.079 42.510 -0.752 0.000 2.123 22 c HN 0.929 nan 8.230 nan 0.000 0.454 23 S N 4.195 119.847 115.700 -0.080 0.000 2.537 23 S HA 0.646 5.116 4.470 -0.000 0.000 0.275 23 S C -0.503 174.076 174.600 -0.036 0.000 1.272 23 S CA -0.579 57.588 58.200 -0.056 0.000 1.050 23 S CB 1.382 64.571 63.200 -0.017 0.000 0.961 23 S HN 0.695 nan 8.310 nan 0.000 0.496 24 V N 3.060 122.941 119.914 -0.055 0.000 2.447 24 V HA 0.530 4.650 4.120 -0.000 0.000 0.292 24 V C 0.161 176.231 176.094 -0.040 0.000 1.021 24 V CA -0.716 61.563 62.300 -0.035 0.000 0.850 24 V CB 1.343 33.094 31.823 -0.120 0.000 1.005 24 V HN 1.050 nan 8.190 nan 0.000 0.426 25 T N 0.693 115.234 114.554 -0.021 0.000 2.885 25 T HA 0.783 5.133 4.350 -0.000 0.000 0.285 25 T C 0.845 175.525 174.700 -0.034 0.000 1.019 25 T CA 0.368 62.454 62.100 -0.024 0.000 1.010 25 T CB 1.900 70.758 68.868 -0.017 0.000 1.022 25 T HN 1.600 nan 8.240 nan 0.000 0.466 26 G N 1.732 110.517 108.800 -0.026 0.000 2.349 26 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.213 26 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.213 26 G C -0.291 174.607 174.900 -0.003 0.000 1.044 26 G CA 0.216 45.297 45.100 -0.032 0.000 0.633 26 G HN 1.007 nan 8.290 nan 0.000 0.506 27 D N -0.229 120.186 120.400 0.026 0.000 2.661 27 D HA 0.612 5.252 4.640 -0.000 0.000 0.228 27 D C -0.407 175.959 176.300 0.109 0.000 1.210 27 D CA 0.345 54.409 54.000 0.107 0.000 0.826 27 D CB 1.816 42.748 40.800 0.221 0.000 1.542 27 D HN 0.200 nan 8.370 nan 0.000 0.447 28 S N 0.838 116.604 115.700 0.111 0.000 2.528 28 S HA 0.224 4.694 4.470 -0.000 0.000 0.277 28 S C 1.528 176.171 174.600 0.072 0.000 1.297 28 S CA -0.534 57.695 58.200 0.048 0.000 1.052 28 S CB 0.019 63.246 63.200 0.046 0.000 0.917 28 S HN 0.403 nan 8.310 nan 0.000 0.492 29 I N 2.884 123.347 120.570 -0.178 0.000 3.680 29 I HA 0.162 4.332 4.170 -0.000 0.000 0.306 29 I C 1.309 177.377 176.117 -0.082 0.000 1.260 29 I CA 0.140 61.136 61.300 -0.506 0.000 1.201 29 I CB -0.689 36.531 38.000 -1.300 0.000 1.009 29 I HN 0.600 nan 8.210 nan 0.000 0.467 30 T N -3.965 110.624 114.554 0.059 0.000 3.312 30 T HA 0.324 4.674 4.350 -0.000 0.000 0.251 30 T C 0.986 175.757 174.700 0.119 0.000 1.012 30 T CA -0.021 62.156 62.100 0.128 0.000 0.925 30 T CB 0.233 69.138 68.868 0.061 0.000 1.049 30 T HN 0.295 nan 8.240 nan 0.000 0.583 31 S N -0.647 115.179 115.700 0.209 0.000 2.931 31 S HA 0.529 4.999 4.470 -0.000 0.000 0.251 31 S C 1.311 175.859 174.600 -0.087 0.000 1.078 31 S CA 0.112 58.294 58.200 -0.030 0.000 0.835 31 S CB 0.309 63.560 63.200 0.085 0.000 0.798 31 S HN 0.750 nan 8.310 nan 0.000 0.495 32 G N -0.320 108.576 108.800 0.160 0.000 2.890 32 G HA2 0.581 4.541 3.960 -0.000 0.000 0.189 32 G HA3 0.581 4.541 3.960 -0.000 0.000 0.189 32 G C -1.545 173.262 174.900 -0.154 0.000 1.342 32 G CA -0.401 44.642 45.100 -0.094 0.000 1.026 32 G HN 0.268 nan 8.290 nan 0.000 0.579 33 Y N -0.825 119.224 120.300 -0.418 0.000 2.335 33 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 33 Y C -0.901 174.627 175.900 -0.622 0.000 0.977 33 Y CA -0.377 57.460 58.100 -0.439 0.000 1.114 33 Y CB 1.654 39.773 38.460 -0.569 0.000 1.182 33 Y HN 0.395 nan 8.280 nan 0.000 0.463 34 W N 4.598 125.810 121.300 -0.147 0.000 2.429 34 W HA 0.526 5.186 4.660 -0.000 0.000 0.314 34 W C -0.552 175.874 176.519 -0.155 0.000 1.062 34 W CA -0.484 56.637 57.345 -0.374 0.000 1.211 34 W CB 1.047 29.881 29.460 -1.043 0.000 1.305 34 W HN 0.499 nan 8.180 nan 0.000 0.476 35 N N 0.923 119.746 118.700 0.206 0.000 2.610 35 N HA 0.510 5.250 4.740 -0.000 0.000 0.264 35 N C -1.872 173.629 175.510 -0.016 0.000 1.348 35 N CA -1.129 52.070 53.050 0.247 0.000 0.819 35 N CB 1.728 40.401 38.487 0.311 0.000 1.521 35 N HN 0.320 nan 8.380 nan 0.000 0.497 36 W N 0.818 122.211 121.300 0.155 0.000 2.520 36 W HA 0.632 5.292 4.660 -0.000 0.000 0.323 36 W C -0.229 176.252 176.519 -0.063 0.000 1.062 36 W CA -0.518 56.868 57.345 0.068 0.000 1.215 36 W CB 1.197 30.710 29.460 0.089 0.000 1.340 36 W HN 0.195 nan 8.180 nan 0.000 0.516 37 I N 3.073 123.777 120.570 0.225 0.000 2.730 37 I HA 0.499 4.669 4.170 -0.000 0.000 0.298 37 I C -0.220 176.009 176.117 0.186 0.000 1.089 37 I CA -1.448 59.931 61.300 0.132 0.000 1.041 37 I CB 2.149 40.134 38.000 -0.025 0.000 1.235 37 I HN 0.375 nan 8.210 nan 0.000 0.423 38 R N 2.960 123.482 120.500 0.038 0.000 2.711 38 R HA 0.539 4.879 4.340 -0.000 0.000 0.284 38 R C -0.665 175.578 176.300 -0.094 0.000 0.968 38 R CA -1.074 54.889 56.100 -0.228 0.000 0.924 38 R CB 2.586 32.522 30.300 -0.607 0.000 1.162 38 R HN 0.324 nan 8.270 nan 0.000 0.465 39 K N 2.955 123.296 120.400 -0.098 0.000 2.450 39 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 39 K C -1.061 175.467 176.600 -0.119 0.000 0.953 39 K CA -0.504 55.788 56.287 0.008 0.000 0.844 39 K CB 0.820 33.431 32.500 0.184 0.000 1.103 39 K HN 0.350 nan 8.250 nan 0.000 0.429 40 F N 4.420 124.398 119.950 0.047 0.000 2.380 40 F HA 0.273 4.800 4.527 0.000 0.000 0.325 40 F C -1.261 174.577 175.800 0.065 0.000 1.136 40 F CA -1.701 56.325 58.000 0.044 0.000 1.171 40 F CB 0.369 39.391 39.000 0.036 0.000 1.230 40 F HN 0.347 nan 8.300 nan 0.000 0.554 41 P HA -0.000 nan 4.420 nan 0.000 0.263 41 P C 0.478 177.874 177.300 0.161 0.000 1.195 41 P CA 0.381 63.587 63.100 0.178 0.000 0.762 41 P CB 0.302 32.103 31.700 0.169 0.000 0.799 42 G N 3.852 112.729 108.800 0.129 0.000 2.485 42 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.315 42 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.315 42 G C 0.603 175.566 174.900 0.106 0.000 0.914 42 G CA 0.719 45.882 45.100 0.105 0.000 0.889 42 G HN 0.703 nan 8.290 nan 0.000 0.512 43 N N -0.572 118.219 118.700 0.152 0.000 2.197 43 N HA 0.456 5.196 4.740 -0.000 0.000 0.228 43 N C 0.721 176.332 175.510 0.168 0.000 1.212 43 N CA 0.599 53.733 53.050 0.141 0.000 0.883 43 N CB 0.382 38.947 38.487 0.131 0.000 1.107 43 N HN 0.977 nan 8.380 nan 0.000 0.519 44 K N 0.318 120.814 120.400 0.159 0.000 1.501 44 K HA -0.200 4.120 4.320 -0.000 0.000 0.829 44 K C -0.576 176.148 176.600 0.208 0.000 2.218 44 K CA 0.640 57.009 56.287 0.137 0.000 1.473 44 K CB -1.641 30.917 32.500 0.096 0.000 2.755 44 K HN 0.128 nan 8.250 nan 0.000 0.179 45 L N 0.689 122.008 121.223 0.160 0.000 2.418 45 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 45 L C 0.915 177.937 176.870 0.253 0.000 1.143 45 L CA -0.172 54.778 54.840 0.184 0.000 0.809 45 L CB 1.401 43.548 42.059 0.145 0.000 1.124 45 L HN 0.867 nan 8.230 nan 0.000 0.456 46 E N 1.330 121.693 120.200 0.271 0.000 2.241 46 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 46 E C -1.537 175.236 176.600 0.288 0.000 0.882 46 E CA -0.774 55.807 56.400 0.301 0.000 0.769 46 E CB 1.320 31.260 29.700 0.399 0.000 1.185 46 E HN 0.404 nan 8.360 nan 0.000 0.415 47 Y N 6.561 126.986 120.300 0.207 0.000 2.605 47 Y HA -0.020 4.530 4.550 -0.000 0.000 0.336 47 Y C 0.961 176.999 175.900 0.230 0.000 1.111 47 Y CA 0.272 58.516 58.100 0.239 0.000 1.422 47 Y CB 0.558 39.185 38.460 0.279 0.000 1.193 47 Y HN 0.706 nan 8.280 nan 0.000 0.526 48 M N 3.932 123.468 119.600 -0.107 0.000 2.074 48 M HA 0.181 4.661 4.480 -0.000 0.000 0.258 48 M C 1.075 177.294 176.300 -0.135 0.000 1.083 48 M CA 1.538 56.813 55.300 -0.041 0.000 1.128 48 M CB -1.086 31.566 32.600 0.087 0.000 1.301 48 M HN 0.786 nan 8.290 nan 0.000 0.417 49 G N -1.305 107.316 108.800 -0.300 0.000 2.317 49 G HA2 0.403 4.363 3.960 -0.000 0.000 0.293 49 G HA3 0.403 4.363 3.960 -0.000 0.000 0.293 49 G C -2.201 172.806 174.900 0.179 0.000 1.287 49 G CA -0.431 44.621 45.100 -0.080 0.000 0.850 49 G HN 0.408 nan 8.290 nan 0.000 0.515 50 Y N -1.407 119.124 120.300 0.384 0.000 2.655 50 Y HA 0.872 5.422 4.550 -0.000 0.000 0.336 50 Y C -1.349 174.779 175.900 0.381 0.000 1.154 50 Y CA -2.270 56.067 58.100 0.396 0.000 1.055 50 Y CB 1.368 40.090 38.460 0.436 0.000 1.295 50 Y HN 0.937 nan 8.280 nan 0.000 0.465 51 I N 2.567 123.557 120.570 0.700 0.000 2.545 51 I HA 0.616 4.786 4.170 -0.000 0.000 0.292 51 I C -0.262 176.005 176.117 0.251 0.000 1.040 51 I CA -0.623 60.961 61.300 0.473 0.000 1.068 51 I CB 1.950 40.137 38.000 0.311 0.000 1.251 51 I HN 0.984 nan 8.210 nan 0.000 0.424 52 S N 5.040 120.772 115.700 0.053 0.000 2.624 52 S HA 0.104 4.574 4.470 -0.000 0.000 0.263 52 S C 0.931 175.341 174.600 -0.316 0.000 1.287 52 S CA 0.035 57.946 58.200 -0.482 0.000 0.990 52 S CB 0.515 63.254 63.200 -0.768 0.000 0.950 52 S HN 0.727 nan 8.310 nan 0.000 0.561 53 Y N -1.049 119.096 120.300 -0.257 0.000 2.651 53 Y HA 0.299 4.849 4.550 -0.000 0.000 0.296 53 Y C 1.513 177.354 175.900 -0.099 0.000 1.150 53 Y CA 0.243 58.282 58.100 -0.101 0.000 1.348 53 Y CB -0.985 37.416 38.460 -0.098 0.000 0.983 53 Y HN 0.638 nan 8.280 nan 0.000 0.555 54 G N -0.683 107.869 108.800 -0.414 0.000 3.502 54 G HA2 0.392 4.352 3.960 -0.000 0.000 0.267 54 G HA3 0.392 4.352 3.960 -0.000 0.000 0.267 54 G C 1.254 176.083 174.900 -0.117 0.000 1.090 54 G CA -0.105 44.886 45.100 -0.182 0.000 0.795 54 G HN 0.850 nan 8.290 nan 0.000 0.535 55 G N -0.052 108.691 108.800 -0.094 0.000 2.184 55 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 55 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 55 G C 0.646 175.560 174.900 0.023 0.000 0.975 55 G CA 0.387 45.482 45.100 -0.007 0.000 0.642 55 G HN 0.639 nan 8.290 nan 0.000 0.536 56 S N 1.297 116.989 115.700 -0.014 0.000 2.537 56 S HA 0.505 4.975 4.470 -0.000 0.000 0.286 56 S C 0.869 175.570 174.600 0.168 0.000 1.299 56 S CA 0.696 58.928 58.200 0.054 0.000 1.067 56 S CB 0.810 64.038 63.200 0.047 0.000 0.864 56 S HN 1.144 nan 8.310 nan 0.000 0.494 57 T N 1.672 116.269 114.554 0.072 0.000 2.945 57 T HA 0.667 5.017 4.350 -0.000 0.000 0.286 57 T C -0.960 173.596 174.700 -0.239 0.000 1.025 57 T CA -0.726 61.360 62.100 -0.024 0.000 1.039 57 T CB 1.206 69.960 68.868 -0.190 0.000 1.068 57 T HN 0.578 nan 8.240 nan 0.000 0.497 58 Y N 1.016 120.927 120.300 -0.647 0.000 2.441 58 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 58 Y C -2.254 173.423 175.900 -0.372 0.000 1.061 58 Y CA -1.518 56.145 58.100 -0.729 0.000 1.032 58 Y CB 1.438 39.297 38.460 -1.002 0.000 1.266 58 Y HN 0.817 nan 8.280 nan 0.000 0.441 59 Y N 3.888 123.566 120.300 -1.037 0.000 2.429 59 Y HA 0.289 4.839 4.550 -0.000 0.000 0.342 59 Y C 0.411 175.804 175.900 -0.845 0.000 1.004 59 Y CA -1.669 55.979 58.100 -0.754 0.000 1.075 59 Y CB 1.382 39.654 38.460 -0.314 0.000 1.214 59 Y HN 0.647 nan 8.280 nan 0.000 0.455 60 N N 4.237 122.776 118.700 -0.268 0.000 2.225 60 N HA -0.093 4.647 4.740 -0.000 0.000 0.257 60 N C -1.729 173.785 175.510 0.007 0.000 1.252 60 N CA -0.437 52.600 53.050 -0.022 0.000 0.833 60 N CB 0.973 39.508 38.487 0.080 0.000 1.068 60 N HN 0.397 nan 8.380 nan 0.000 0.468 61 P HA -0.002 nan 4.420 nan 0.000 0.230 61 P C 0.556 177.888 177.300 0.053 0.000 1.158 61 P CA 0.744 63.880 63.100 0.060 0.000 0.769 61 P CB 0.231 31.979 31.700 0.080 0.000 0.807 62 S N -0.969 114.766 115.700 0.060 0.000 2.603 62 S HA 0.191 4.661 4.470 -0.000 0.000 0.220 62 S C 1.384 176.009 174.600 0.041 0.000 0.967 62 S CA 0.371 58.602 58.200 0.053 0.000 0.920 62 S CB -0.410 62.831 63.200 0.067 0.000 0.773 62 S HN 0.166 nan 8.310 nan 0.000 0.529 63 L N -0.371 120.869 121.223 0.028 0.000 3.128 63 L HA 0.260 4.600 4.340 -0.000 0.000 0.277 63 L C 1.815 178.667 176.870 -0.029 0.000 1.171 63 L CA 0.104 54.940 54.840 -0.007 0.000 1.008 63 L CB 0.088 42.132 42.059 -0.026 0.000 1.442 63 L HN 0.093 nan 8.230 nan 0.000 0.584 64 E N 0.990 121.206 120.200 0.027 0.000 2.108 64 E HA -0.302 4.048 4.350 -0.000 0.000 0.203 64 E C 2.090 178.715 176.600 0.042 0.000 1.022 64 E CA 2.186 58.638 56.400 0.086 0.000 0.823 64 E CB -0.057 29.700 29.700 0.095 0.000 0.744 64 E HN 0.560 nan 8.360 nan 0.000 0.456 65 S N 0.191 115.901 115.700 0.017 0.000 2.423 65 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 65 S C 1.843 176.430 174.600 -0.022 0.000 1.014 65 S CA 0.769 58.973 58.200 0.006 0.000 0.965 65 S CB -0.068 63.136 63.200 0.007 0.000 0.785 65 S HN 0.193 nan 8.310 nan 0.000 0.495 66 R N -0.207 120.263 120.500 -0.051 0.000 2.142 66 R HA 0.465 4.805 4.340 -0.000 0.000 0.204 66 R C 0.957 177.170 176.300 -0.145 0.000 1.059 66 R CA 0.023 56.076 56.100 -0.077 0.000 1.055 66 R CB -0.040 30.224 30.300 -0.060 0.000 0.976 66 R HN 0.368 nan 8.270 nan 0.000 0.483 67 I N 1.083 121.516 120.570 -0.228 0.000 2.720 67 I HA 0.043 4.213 4.170 -0.000 0.000 0.287 67 I C -0.655 175.120 176.117 -0.570 0.000 1.090 67 I CA 0.416 61.473 61.300 -0.405 0.000 1.384 67 I CB 1.190 38.900 38.000 -0.484 0.000 1.420 67 I HN -0.006 nan 8.210 nan 0.000 0.575 68 S N 6.976 122.382 115.700 -0.490 0.000 2.668 68 S HA 0.546 5.016 4.470 -0.000 0.000 0.277 68 S C -0.840 173.674 174.600 -0.144 0.000 1.170 68 S CA -0.577 57.448 58.200 -0.292 0.000 0.994 68 S CB 0.971 64.109 63.200 -0.103 0.000 1.051 68 S HN 0.443 nan 8.310 nan 0.000 0.484 69 I N 4.493 125.126 120.570 0.105 0.000 2.355 69 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 69 I C 0.524 176.858 176.117 0.361 0.000 0.999 69 I CA -0.347 61.139 61.300 0.310 0.000 1.163 69 I CB 1.852 40.162 38.000 0.517 0.000 1.316 69 I HN 0.630 nan 8.210 nan 0.000 0.454 70 T N 3.413 118.189 114.554 0.369 0.000 2.905 70 T HA 0.876 5.226 4.350 -0.000 0.000 0.283 70 T C -0.362 174.604 174.700 0.444 0.000 1.031 70 T CA -0.942 61.379 62.100 0.368 0.000 1.002 70 T CB 2.262 71.315 68.868 0.308 0.000 1.200 70 T HN 0.765 nan 8.240 nan 0.000 0.560 71 R N -0.699 120.015 120.500 0.357 0.000 2.716 71 R HA 0.697 5.037 4.340 -0.000 0.000 0.271 71 R C -2.356 174.080 176.300 0.227 0.000 1.028 71 R CA -0.878 55.337 56.100 0.191 0.000 0.883 71 R CB 1.316 31.671 30.300 0.092 0.000 1.250 71 R HN 0.659 nan 8.270 nan 0.000 0.465 72 D N 0.760 121.239 120.400 0.132 0.000 2.337 72 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 72 D C 0.480 176.803 176.300 0.038 0.000 1.331 72 D CA -0.160 53.921 54.000 0.134 0.000 0.967 72 D CB 1.588 42.538 40.800 0.250 0.000 1.382 72 D HN 0.678 nan 8.370 nan 0.000 0.549 73 T N -0.213 114.344 114.554 0.004 0.000 2.737 73 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 73 T C 1.835 176.524 174.700 -0.019 0.000 1.040 73 T CA 1.618 63.698 62.100 -0.033 0.000 1.142 73 T CB -0.254 68.600 68.868 -0.024 0.000 0.861 73 T HN 0.180 nan 8.240 nan 0.000 0.456 74 S N 1.931 117.636 115.700 0.008 0.000 2.372 74 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 74 S C 1.945 176.550 174.600 0.007 0.000 1.044 74 S CA 1.455 59.662 58.200 0.011 0.000 1.050 74 S CB -0.260 62.954 63.200 0.023 0.000 0.901 74 S HN 0.689 nan 8.310 nan 0.000 0.447 75 K N 0.976 121.387 120.400 0.018 0.000 2.404 75 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 75 K C 0.180 176.767 176.600 -0.022 0.000 1.023 75 K CA -0.098 56.198 56.287 0.015 0.000 1.094 75 K CB -0.210 32.324 32.500 0.056 0.000 0.841 75 K HN 0.311 nan 8.250 nan 0.000 0.523 76 N N 2.725 121.394 118.700 -0.052 0.000 2.696 76 N HA -0.179 4.561 4.740 -0.000 0.000 0.256 76 N C -1.220 174.198 175.510 -0.153 0.000 1.031 76 N CA 0.704 53.685 53.050 -0.115 0.000 0.730 76 N CB -0.529 37.895 38.487 -0.106 0.000 0.894 76 N HN 0.504 nan 8.380 nan 0.000 0.544 77 Q N 0.175 119.868 119.800 -0.178 0.000 2.416 77 Q HA 0.542 4.882 4.340 -0.000 0.000 0.281 77 Q C -0.810 174.942 176.000 -0.414 0.000 1.067 77 Q CA -1.033 54.604 55.803 -0.276 0.000 0.809 77 Q CB 1.209 29.782 28.738 -0.275 0.000 1.418 77 Q HN 0.337 nan 8.270 nan 0.000 0.411 78 Y N -1.192 118.748 120.300 -0.600 0.000 2.730 78 Y HA 0.829 5.379 4.550 -0.000 0.000 0.325 78 Y C -1.127 174.449 175.900 -0.539 0.000 1.132 78 Y CA -1.371 56.393 58.100 -0.559 0.000 1.206 78 Y CB 1.373 39.760 38.460 -0.123 0.000 1.390 78 Y HN 0.629 nan 8.280 nan 0.000 0.555 79 Y N 0.502 121.008 120.300 0.345 0.000 2.562 79 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 79 Y C -1.397 174.577 175.900 0.124 0.000 1.045 79 Y CA -1.256 56.972 58.100 0.214 0.000 1.028 79 Y CB 2.251 40.758 38.460 0.078 0.000 1.297 79 Y HN 0.668 nan 8.280 nan 0.000 0.463 80 L N 2.583 123.656 121.223 -0.249 0.000 2.362 80 L HA 0.642 4.981 4.340 -0.000 0.000 0.275 80 L C -1.095 175.506 176.870 -0.448 0.000 0.998 80 L CA -0.441 53.987 54.840 -0.686 0.000 0.820 80 L CB 2.028 42.993 42.059 -1.824 0.000 1.270 80 L HN 0.769 nan 8.230 nan 0.000 0.415 81 Q N 4.640 124.245 119.800 -0.325 0.000 2.356 81 Q HA 0.672 5.012 4.340 -0.000 0.000 0.270 81 Q C -2.142 173.702 176.000 -0.260 0.000 1.058 81 Q CA -0.673 54.976 55.803 -0.257 0.000 0.802 81 Q CB 1.992 30.629 28.738 -0.168 0.000 1.303 81 Q HN 0.862 nan 8.270 nan 0.000 0.444 82 L N 5.566 126.651 121.223 -0.229 0.000 2.504 82 L HA 0.441 4.781 4.340 -0.000 0.000 0.265 82 L C -1.032 175.758 176.870 -0.132 0.000 0.975 82 L CA -0.430 54.300 54.840 -0.184 0.000 0.864 82 L CB 1.204 43.149 42.059 -0.190 0.000 1.212 82 L HN 0.918 nan 8.230 nan 0.000 0.416 83 N N 1.237 119.876 118.700 -0.102 0.000 2.476 83 N HA 0.251 4.991 4.740 -0.000 0.000 0.287 83 N C -0.100 175.379 175.510 -0.051 0.000 1.262 83 N CA -0.441 52.565 53.050 -0.075 0.000 0.980 83 N CB 1.067 39.516 38.487 -0.064 0.000 1.163 83 N HN 0.422 nan 8.380 nan 0.000 0.592 84 S N -1.111 114.566 115.700 -0.038 0.000 3.477 84 S HA -0.120 4.350 4.470 -0.000 0.000 0.371 84 S C -0.049 174.542 174.600 -0.015 0.000 0.965 84 S CA 0.035 58.221 58.200 -0.023 0.000 1.239 84 S CB -1.632 61.557 63.200 -0.018 0.000 0.918 84 S HN 0.456 nan 8.310 nan 0.000 0.498 85 V N 1.419 121.322 119.914 -0.019 0.000 2.637 85 V HA 0.502 4.622 4.120 -0.000 0.000 0.296 85 V C 0.887 176.988 176.094 0.012 0.000 1.046 85 V CA 0.646 62.943 62.300 -0.004 0.000 1.066 85 V CB 1.755 33.568 31.823 -0.018 0.000 0.968 85 V HN 0.661 nan 8.190 nan 0.000 0.483 86 T N 2.235 116.809 114.554 0.035 0.000 2.916 86 T HA 0.228 4.578 4.350 -0.000 0.000 0.292 86 T C 1.223 175.960 174.700 0.061 0.000 1.064 86 T CA 0.161 62.283 62.100 0.038 0.000 1.011 86 T CB 1.818 70.706 68.868 0.033 0.000 1.152 86 T HN 0.750 nan 8.240 nan 0.000 0.510 87 T N 2.124 116.706 114.554 0.047 0.000 2.774 87 T HA -0.159 4.191 4.350 -0.000 0.000 0.264 87 T C 1.449 176.210 174.700 0.102 0.000 1.037 87 T CA 2.152 64.287 62.100 0.058 0.000 1.152 87 T CB -0.224 68.660 68.868 0.026 0.000 0.842 87 T HN 0.700 nan 8.240 nan 0.000 0.483 88 E N 0.944 121.210 120.200 0.110 0.000 2.427 88 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 88 E C 1.231 178.022 176.600 0.318 0.000 1.028 88 E CA 0.558 57.058 56.400 0.166 0.000 0.864 88 E CB -0.147 29.609 29.700 0.094 0.000 0.813 88 E HN 0.590 nan 8.360 nan 0.000 0.514 89 D N 1.549 122.091 120.400 0.235 0.000 2.340 89 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 89 D C 0.010 176.444 176.300 0.223 0.000 1.039 89 D CA 0.341 54.490 54.000 0.249 0.000 0.866 89 D CB 0.118 41.023 40.800 0.175 0.000 0.913 89 D HN 0.017 nan 8.370 nan 0.000 0.523 90 T N 1.640 116.317 114.554 0.204 0.000 2.793 90 T HA 0.403 4.753 4.350 -0.000 0.000 0.289 90 T C 0.309 175.082 174.700 0.123 0.000 0.956 90 T CA -0.065 62.142 62.100 0.178 0.000 1.177 90 T CB 0.884 69.853 68.868 0.170 0.000 0.897 90 T HN 0.151 nan 8.240 nan 0.000 0.533 91 A N 3.026 125.893 122.820 0.078 0.000 2.515 91 A HA 0.733 5.053 4.320 -0.000 0.000 0.292 91 A C -0.120 177.440 177.584 -0.040 0.000 1.065 91 A CA -1.106 50.852 52.037 -0.131 0.000 0.641 91 A CB 0.626 19.227 19.000 -0.664 0.000 1.306 91 A HN 0.784 nan 8.150 nan 0.000 0.441 92 T N -1.092 113.400 114.554 -0.103 0.000 2.794 92 T HA 0.695 5.045 4.350 -0.000 0.000 0.280 92 T C -1.024 173.590 174.700 -0.143 0.000 0.987 92 T CA -0.187 61.895 62.100 -0.030 0.000 0.993 92 T CB 0.587 69.457 68.868 0.004 0.000 0.939 92 T HN 0.464 nan 8.240 nan 0.000 0.449 93 Y N 1.792 122.015 120.300 -0.128 0.000 2.360 93 Y HA 0.648 5.198 4.550 -0.000 0.000 0.337 93 Y C -0.410 175.448 175.900 -0.070 0.000 1.039 93 Y CA -1.422 56.706 58.100 0.046 0.000 1.109 93 Y CB 1.269 39.771 38.460 0.070 0.000 1.201 93 Y HN 0.623 nan 8.280 nan 0.000 0.458 94 F N 1.711 121.847 119.950 0.311 0.000 2.546 94 F HA 0.619 5.146 4.527 -0.000 0.000 0.320 94 F C -0.216 175.542 175.800 -0.069 0.000 1.076 94 F CA -1.322 56.773 58.000 0.158 0.000 0.928 94 F CB 1.293 40.379 39.000 0.143 0.000 1.189 94 F HN 0.514 nan 8.300 nan 0.000 0.465 95 c N 1.021 119.548 118.600 -0.121 0.000 2.391 95 c HA 1.020 5.590 4.570 -0.000 0.000 0.339 95 c C -0.241 173.715 174.090 -0.223 0.000 1.205 95 c CA -0.763 55.306 56.329 -0.433 0.000 1.937 95 c CB 0.390 42.415 42.510 -0.807 0.000 2.341 95 c HN 1.117 nan 8.230 nan 0.000 0.516 96 A N 2.348 125.037 122.820 -0.219 0.000 2.606 96 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 96 A C -0.905 176.648 177.584 -0.053 0.000 1.082 96 A CA -0.686 51.200 52.037 -0.251 0.000 0.685 96 A CB 1.299 19.608 19.000 -1.152 0.000 1.284 96 A HN 1.021 nan 8.150 nan 0.000 0.408 97 R N -0.022 120.415 120.500 -0.105 0.000 2.643 97 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 97 R C -1.799 174.317 176.300 -0.307 0.000 0.995 97 R CA -0.718 55.091 56.100 -0.484 0.000 1.032 97 R CB 1.194 30.920 30.300 -0.955 0.000 1.126 97 R HN 0.555 nan 8.270 nan 0.000 0.505 98 L N 4.124 125.075 121.223 -0.453 0.000 2.415 98 L HA 0.283 4.623 4.340 -0.000 0.000 0.268 98 L C -1.156 175.538 176.870 -0.295 0.000 0.984 98 L CA -0.511 54.049 54.840 -0.467 0.000 0.853 98 L CB 1.160 42.869 42.059 -0.584 0.000 1.215 98 L HN 0.552 nan 8.230 nan 0.000 0.419 99 F N 4.993 124.686 119.950 -0.429 0.000 2.636 99 F HA 0.335 4.862 4.527 -0.000 0.000 0.338 99 F C 1.477 177.033 175.800 -0.407 0.000 1.305 99 F CA -0.225 57.539 58.000 -0.393 0.000 1.138 99 F CB -0.643 38.059 39.000 -0.498 0.000 1.579 99 F HN 0.670 nan 8.300 nan 0.000 0.679 100 G N 3.218 111.789 108.800 -0.380 0.000 2.368 100 G HA2 0.050 4.010 3.960 -0.000 0.000 0.247 100 G HA3 0.050 4.010 3.960 -0.000 0.000 0.247 100 G C 0.949 175.455 174.900 -0.656 0.000 0.855 100 G CA 0.421 45.230 45.100 -0.485 0.000 0.943 100 G HN 0.968 nan 8.290 nan 0.000 0.374 101 S N 0.693 116.042 115.700 -0.585 0.000 2.025 101 S HA -0.239 4.231 4.470 -0.000 0.000 0.231 101 S C 1.091 175.534 174.600 -0.262 0.000 1.075 101 S CA 1.768 59.688 58.200 -0.467 0.000 1.586 101 S CB -1.530 61.328 63.200 -0.569 0.000 2.055 101 S HN 0.764 nan 8.310 nan 0.000 0.569 102 Y N 0.126 120.189 120.300 -0.395 0.000 2.865 102 Y HA 0.512 5.062 4.550 -0.000 0.000 0.404 102 Y C 1.189 176.905 175.900 -0.307 0.000 1.281 102 Y CA -1.081 56.806 58.100 -0.355 0.000 1.502 102 Y CB 0.023 38.181 38.460 -0.504 0.000 1.563 102 Y HN 0.358 nan 8.280 nan 0.000 0.763 103 Y N -1.014 119.415 120.300 0.215 0.000 2.330 103 Y HA 0.273 4.823 4.550 -0.000 0.000 0.341 103 Y C -1.073 174.866 175.900 0.066 0.000 1.278 103 Y CA -2.021 56.156 58.100 0.128 0.000 1.453 103 Y CB -0.379 38.155 38.460 0.123 0.000 1.342 103 Y HN 0.134 nan 8.280 nan 0.000 0.590 104 F N 2.319 122.483 119.950 0.357 0.000 2.405 104 F HA 0.176 4.703 4.527 -0.000 0.000 0.358 104 F C -0.388 175.585 175.800 0.288 0.000 1.151 104 F CA -0.759 57.417 58.000 0.293 0.000 1.161 104 F CB 0.015 39.301 39.000 0.477 0.000 1.245 104 F HN 0.522 nan 8.300 nan 0.000 0.545 105 D N 3.841 124.396 120.400 0.258 0.000 2.274 105 D HA 0.380 5.020 4.640 -0.000 0.000 0.239 105 D C -1.163 175.096 176.300 -0.068 0.000 1.104 105 D CA -0.436 53.588 54.000 0.038 0.000 0.840 105 D CB 0.423 41.103 40.800 -0.201 0.000 1.100 105 D HN 0.298 nan 8.370 nan 0.000 0.477 106 Y N -0.846 119.628 120.300 0.290 0.000 2.665 106 Y HA -0.015 4.535 4.550 -0.000 0.000 0.024 106 Y C -1.276 174.854 175.900 0.383 0.000 1.902 106 Y CA -1.066 57.200 58.100 0.277 0.000 1.309 106 Y CB -1.940 36.628 38.460 0.181 0.000 1.970 106 Y HN 0.552 nan 8.280 nan 0.000 0.273 107 W N 1.656 123.123 121.300 0.278 0.000 2.936 107 W HA 0.733 5.393 4.660 -0.000 0.000 0.338 107 W C 0.648 177.301 176.519 0.223 0.000 1.121 107 W CA -0.438 57.041 57.345 0.225 0.000 1.209 107 W CB 2.132 31.673 29.460 0.134 0.000 1.420 107 W HN 0.852 nan 8.180 nan 0.000 0.516 108 G N 0.792 109.858 108.800 0.443 0.000 2.621 108 G HA2 0.101 4.061 3.960 -0.000 0.000 0.271 108 G HA3 0.101 4.061 3.960 -0.000 0.000 0.271 108 G C 0.371 175.501 174.900 0.383 0.000 1.236 108 G CA -0.258 45.031 45.100 0.316 0.000 0.958 108 G HN 0.494 nan 8.290 nan 0.000 0.512 109 Q N -0.427 119.504 119.800 0.218 0.000 2.297 109 Q HA 0.123 4.463 4.340 -0.000 0.000 0.204 109 Q C 1.361 177.380 176.000 0.031 0.000 0.962 109 Q CA 1.050 56.960 55.803 0.179 0.000 0.879 109 Q CB -0.046 28.748 28.738 0.094 0.000 0.947 109 Q HN 1.072 nan 8.270 nan 0.000 0.462 110 G N 0.681 109.368 108.800 -0.187 0.000 2.712 110 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 110 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 110 G C -0.582 174.154 174.900 -0.275 0.000 1.321 110 G CA -0.235 44.462 45.100 -0.671 0.000 0.813 110 G HN 0.130 nan 8.290 nan 0.000 0.599 111 T N 0.365 114.803 114.554 -0.193 0.000 2.879 111 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 111 T C 0.164 174.860 174.700 -0.008 0.000 0.993 111 T CA -0.181 61.882 62.100 -0.061 0.000 0.975 111 T CB 1.760 70.624 68.868 -0.006 0.000 0.981 111 T HN 0.956 nan 8.240 nan 0.000 0.439 112 T N 3.411 117.966 114.554 0.002 0.000 2.901 112 T HA 0.433 4.783 4.350 -0.000 0.000 0.301 112 T C -0.186 174.560 174.700 0.078 0.000 1.012 112 T CA -0.477 61.654 62.100 0.052 0.000 1.135 112 T CB 0.423 69.314 68.868 0.039 0.000 0.936 112 T HN 0.458 nan 8.240 nan 0.000 0.539 113 L N 3.032 124.342 121.223 0.145 0.000 2.365 113 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 113 L C -0.393 176.556 176.870 0.132 0.000 1.000 113 L CA -0.157 54.744 54.840 0.102 0.000 0.819 113 L CB 2.225 44.308 42.059 0.039 0.000 1.284 113 L HN 0.687 nan 8.230 nan 0.000 0.418 114 T N 3.555 118.177 114.554 0.114 0.000 2.824 114 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 114 T C -0.879 173.909 174.700 0.147 0.000 0.993 114 T CA -0.471 61.725 62.100 0.160 0.000 0.967 114 T CB 1.626 70.616 68.868 0.203 0.000 0.960 114 T HN 0.277 nan 8.240 nan 0.000 0.441 115 V N 2.875 122.873 119.914 0.140 0.000 2.328 115 V HA 0.764 4.884 4.120 -0.000 0.000 0.278 115 V C 0.019 176.167 176.094 0.090 0.000 1.021 115 V CA -0.386 61.974 62.300 0.100 0.000 0.838 115 V CB 1.084 32.953 31.823 0.076 0.000 0.999 115 V HN 0.952 nan 8.190 nan 0.000 0.447 116 S N 2.529 118.270 115.700 0.069 0.000 2.542 116 S HA 0.392 4.862 4.470 -0.000 0.000 0.276 116 S C 0.547 175.088 174.600 -0.100 0.000 1.148 116 S CA 0.082 58.266 58.200 -0.027 0.000 0.886 116 S CB 2.127 65.314 63.200 -0.021 0.000 1.109 116 S HN 0.825 nan 8.310 nan 0.000 0.458 117 S N 2.099 117.705 115.700 -0.156 0.000 2.556 117 S HA 0.447 4.917 4.470 -0.000 0.000 0.216 117 S C 0.905 175.357 174.600 -0.247 0.000 0.970 117 S CA 0.187 58.298 58.200 -0.148 0.000 0.912 117 S CB -0.063 63.078 63.200 -0.098 0.000 0.790 117 S HN 1.143 nan 8.310 nan 0.000 0.504 118 A N 2.026 124.574 122.820 -0.454 0.000 2.561 118 A HA 0.272 4.592 4.320 -0.000 0.000 0.234 118 A C 0.258 177.533 177.584 -0.515 0.000 1.055 118 A CA 0.198 51.867 52.037 -0.614 0.000 0.756 118 A CB 0.012 18.365 19.000 -1.078 0.000 0.986 118 A HN 0.498 nan 8.150 nan 0.000 0.505 119 K N 0.975 121.230 120.400 -0.241 0.000 2.110 119 K HA 0.376 4.696 4.320 -0.000 0.000 0.263 119 K C -0.107 176.561 176.600 0.112 0.000 0.975 119 K CA -0.324 55.940 56.287 -0.038 0.000 0.895 119 K CB 1.215 33.709 32.500 -0.011 0.000 1.060 119 K HN 0.673 nan 8.250 nan 0.000 0.448 120 T N 2.705 117.403 114.554 0.240 0.000 2.656 120 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 120 T C -0.282 174.581 174.700 0.272 0.000 1.017 120 T CA 0.580 62.882 62.100 0.335 0.000 1.216 120 T CB -0.377 68.628 68.868 0.228 0.000 0.989 120 T HN 0.438 nan 8.240 nan 0.000 0.507 121 T N 7.224 121.985 114.554 0.344 0.000 2.840 121 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 121 T C -2.472 172.344 174.700 0.194 0.000 0.991 121 T CA -1.386 60.850 62.100 0.226 0.000 0.964 121 T CB 1.863 70.838 68.868 0.178 0.000 0.954 121 T HN 0.267 nan 8.240 nan 0.000 0.438 122 P HA 0.293 nan 4.420 nan 0.000 0.274 122 P C -2.738 174.554 177.300 -0.014 0.000 1.231 122 P CA -1.763 61.373 63.100 0.061 0.000 0.790 122 P CB -0.189 31.564 31.700 0.089 0.000 0.951 123 P HA 0.124 nan 4.420 nan 0.000 0.279 123 P C -0.502 176.745 177.300 -0.088 0.000 1.239 123 P CA -0.155 62.923 63.100 -0.036 0.000 0.789 123 P CB 0.520 32.154 31.700 -0.110 0.000 0.933 124 S N 1.441 117.079 115.700 -0.104 0.000 2.400 124 S HA 0.243 4.713 4.470 -0.000 0.000 0.295 124 S C 0.266 174.525 174.600 -0.570 0.000 1.113 124 S CA -0.528 57.473 58.200 -0.331 0.000 1.064 124 S CB -0.058 63.010 63.200 -0.221 0.000 0.990 124 S HN 0.174 nan 8.310 nan 0.000 0.502 125 V N 5.357 124.941 119.914 -0.549 0.000 2.432 125 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 125 V C -0.955 174.843 176.094 -0.494 0.000 1.043 125 V CA -0.449 61.617 62.300 -0.391 0.000 0.925 125 V CB -0.018 31.666 31.823 -0.231 0.000 0.985 125 V HN 0.721 nan 8.190 nan 0.000 0.466 126 Y N 5.878 126.186 120.300 0.015 0.000 2.406 126 Y HA 0.523 5.073 4.550 0.000 0.000 0.340 126 Y C -2.371 173.552 175.900 0.038 0.000 0.975 126 Y CA -2.998 55.119 58.100 0.029 0.000 1.056 126 Y CB 2.370 40.851 38.460 0.035 0.000 1.210 126 Y HN 0.433 nan 8.280 nan 0.000 0.448 127 P HA 0.289 nan 4.420 nan 0.000 0.286 127 P C -1.010 176.389 177.300 0.165 0.000 1.269 127 P CA -0.204 62.992 63.100 0.160 0.000 0.787 127 P CB 1.383 33.175 31.700 0.153 0.000 0.920 128 L N 2.895 124.213 121.223 0.159 0.000 2.276 128 L HA 0.688 5.028 4.340 -0.000 0.000 0.286 128 L C 0.419 177.333 176.870 0.073 0.000 1.024 128 L CA -0.636 54.276 54.840 0.119 0.000 0.826 128 L CB 1.303 43.434 42.059 0.120 0.000 1.211 128 L HN 0.372 nan 8.230 nan 0.000 0.422 129 A N 4.317 127.181 122.820 0.074 0.000 2.365 129 A HA 0.819 5.139 4.320 -0.000 0.000 0.318 129 A C -2.015 175.614 177.584 0.074 0.000 1.091 129 A CA -1.265 50.806 52.037 0.056 0.000 0.763 129 A CB 1.417 20.539 19.000 0.202 0.000 1.248 129 A HN 0.540 nan 8.150 nan 0.000 0.442 130 P HA 0.219 nan 4.420 nan 0.000 0.216 130 P C 0.762 178.126 177.300 0.107 0.000 1.153 130 P CA 1.566 64.708 63.100 0.070 0.000 0.844 130 P CB 0.231 31.968 31.700 0.063 0.000 0.787 139 M N 2.543 122.156 119.600 0.020 0.000 2.383 139 M HA 0.645 5.125 4.480 -0.000 0.000 0.325 139 M C -1.111 175.195 176.300 0.009 0.000 1.092 139 M CA -0.608 54.700 55.300 0.012 0.000 0.961 139 M CB 2.112 34.709 32.600 -0.004 0.000 1.672 139 M HN 0.279 nan 8.290 nan 0.000 0.438 140 V N 2.455 122.369 119.914 0.000 0.000 2.547 140 V HA 0.582 4.702 4.120 -0.000 0.000 0.299 140 V C -0.587 175.431 176.094 -0.127 0.000 1.040 140 V CA -0.014 62.273 62.300 -0.021 0.000 0.913 140 V CB 2.212 34.077 31.823 0.070 0.000 0.992 140 V HN 0.901 nan 8.190 nan 0.000 0.449 141 T N 7.834 122.299 114.554 -0.147 0.000 2.864 141 T HA 0.535 4.885 4.350 -0.000 0.000 0.310 141 T C -0.770 173.780 174.700 -0.250 0.000 1.040 141 T CA -0.261 61.730 62.100 -0.182 0.000 0.977 141 T CB 0.824 69.643 68.868 -0.082 0.000 0.976 141 T HN 0.321 nan 8.240 nan 0.000 0.459 142 L N 2.628 123.619 121.223 -0.387 0.000 2.352 142 L HA 0.927 5.267 4.340 -0.000 0.000 0.269 142 L C 0.774 177.523 176.870 -0.202 0.000 1.034 142 L CA -0.030 54.569 54.840 -0.401 0.000 0.806 142 L CB 1.482 43.154 42.059 -0.645 0.000 1.244 142 L HN 0.797 nan 8.230 nan 0.000 0.447 143 G N -0.518 108.333 108.800 0.084 0.000 2.708 143 G HA2 0.579 4.539 3.960 -0.000 0.000 0.289 143 G HA3 0.579 4.539 3.960 -0.000 0.000 0.289 143 G C -2.072 173.117 174.900 0.481 0.000 1.416 143 G CA -0.365 44.945 45.100 0.350 0.000 0.829 143 G HN 0.639 nan 8.290 nan 0.000 0.480 144 c N 0.231 119.056 118.600 0.376 0.000 2.607 144 c HA 0.602 5.172 4.570 -0.000 0.000 0.350 144 c C -0.942 173.222 174.090 0.123 0.000 1.101 144 c CA -0.688 55.732 56.329 0.151 0.000 1.282 144 c CB 0.438 42.856 42.510 -0.154 0.000 1.825 144 c HN 0.774 nan 8.230 nan 0.000 0.460 145 L N 6.919 128.218 121.223 0.127 0.000 2.270 145 L HA 0.563 4.903 4.340 -0.000 0.000 0.286 145 L C -0.370 176.570 176.870 0.117 0.000 1.059 145 L CA 0.272 55.204 54.840 0.153 0.000 0.839 145 L CB 0.998 43.188 42.059 0.218 0.000 1.221 145 L HN 0.517 nan 8.230 nan 0.000 0.431 146 V N 5.844 125.822 119.914 0.106 0.000 2.322 146 V HA 0.322 4.442 4.120 -0.000 0.000 0.258 146 V C 0.233 176.454 176.094 0.212 0.000 1.074 146 V CA -0.519 61.836 62.300 0.092 0.000 0.909 146 V CB 0.440 32.281 31.823 0.030 0.000 1.090 146 V HN 0.670 nan 8.190 nan 0.000 0.486 147 K N 3.646 124.150 120.400 0.173 0.000 2.323 147 K HA 0.621 4.941 4.320 -0.000 0.000 0.259 147 K C 0.470 177.165 176.600 0.159 0.000 0.947 147 K CA 0.120 56.523 56.287 0.192 0.000 0.819 147 K CB 1.505 34.155 32.500 0.250 0.000 1.109 147 K HN 0.877 nan 8.250 nan 0.000 0.429 148 G N 4.059 112.927 108.800 0.114 0.000 2.520 148 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 148 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 148 G C -1.000 173.961 174.900 0.102 0.000 1.140 148 G CA 0.428 45.568 45.100 0.067 0.000 1.012 148 G HN 0.686 nan 8.290 nan 0.000 0.511 149 Y N -1.518 118.821 120.300 0.065 0.000 2.562 149 Y HA 0.897 5.447 4.550 -0.000 0.000 0.343 149 Y C -0.636 175.414 175.900 0.249 0.000 1.025 149 Y CA -2.891 55.199 58.100 -0.016 0.000 1.082 149 Y CB 1.773 40.043 38.460 -0.316 0.000 1.264 149 Y HN 0.588 nan 8.280 nan 0.000 0.478 150 F N 4.096 124.203 119.950 0.262 0.000 2.635 150 F HA 0.650 5.177 4.527 -0.000 0.000 0.314 150 F C -3.005 173.050 175.800 0.426 0.000 1.119 150 F CA -2.185 56.029 58.000 0.356 0.000 1.000 150 F CB 2.332 41.459 39.000 0.211 0.000 1.278 150 F HN 0.460 nan 8.300 nan 0.000 0.446 151 P HA 0.277 nan 4.420 nan 0.000 0.317 151 P C -1.086 176.137 177.300 -0.130 0.000 1.307 151 P CA -0.205 62.348 63.100 -0.913 0.000 0.749 151 P CB 1.163 32.324 31.700 -0.900 0.000 1.377 152 E N -0.097 119.917 120.200 -0.311 0.000 2.345 152 E HA 0.310 4.660 4.350 -0.000 0.000 0.259 152 E C -1.711 174.818 176.600 -0.119 0.000 1.117 152 E CA -1.293 55.020 56.400 -0.145 0.000 0.913 152 E CB -0.248 29.273 29.700 -0.299 0.000 1.057 152 E HN 0.473 nan 8.360 nan 0.000 0.432 153 P HA 0.290 nan 4.420 nan 0.000 0.307 153 P C -1.034 176.197 177.300 -0.115 0.000 1.307 153 P CA -0.571 62.472 63.100 -0.094 0.000 0.814 153 P CB 0.893 32.538 31.700 -0.090 0.000 1.311 154 V N -3.897 115.890 119.914 -0.212 0.000 2.960 154 V HA 0.867 4.987 4.120 -0.000 0.000 0.315 154 V C -0.320 175.678 176.094 -0.161 0.000 1.087 154 V CA -0.669 61.481 62.300 -0.250 0.000 0.982 154 V CB 1.157 32.666 31.823 -0.523 0.000 1.039 154 V HN 0.811 nan 8.190 nan 0.000 0.437 155 T N 0.293 114.762 114.554 -0.141 0.000 2.809 155 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 155 T C -0.757 173.863 174.700 -0.135 0.000 0.992 155 T CA -0.536 61.495 62.100 -0.114 0.000 0.957 155 T CB 1.014 69.829 68.868 -0.089 0.000 0.942 155 T HN 0.959 nan 8.240 nan 0.000 0.439 156 V N 4.576 124.410 119.914 -0.134 0.000 2.448 156 V HA 0.822 4.941 4.120 -0.000 0.000 0.295 156 V C 0.428 176.410 176.094 -0.186 0.000 1.025 156 V CA -0.637 61.548 62.300 -0.191 0.000 0.859 156 V CB 1.441 33.155 31.823 -0.183 0.000 0.988 156 V HN 1.242 nan 8.190 nan 0.000 0.431 157 T N 0.099 114.495 114.554 -0.264 0.000 2.864 157 T HA 0.696 5.046 4.350 -0.000 0.000 0.299 157 T C -1.592 172.916 174.700 -0.320 0.000 1.166 157 T CA -0.752 61.237 62.100 -0.184 0.000 1.007 157 T CB 1.768 70.594 68.868 -0.070 0.000 1.219 157 T HN 0.445 nan 8.240 nan 0.000 0.506 158 W N 1.131 122.412 121.300 -0.032 0.000 2.471 158 W HA 0.566 5.226 4.660 -0.000 0.000 0.318 158 W C 0.008 176.516 176.519 -0.019 0.000 1.034 158 W CA -0.408 56.920 57.345 -0.028 0.000 1.224 158 W CB 0.867 30.303 29.460 -0.040 0.000 1.335 158 W HN 0.813 nan 8.180 nan 0.000 0.452 159 N N 2.043 120.867 118.700 0.206 0.000 2.725 159 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 159 N C 0.318 175.875 175.510 0.079 0.000 1.031 159 N CA 1.571 54.697 53.050 0.127 0.000 0.720 159 N CB -1.653 36.912 38.487 0.131 0.000 0.930 159 N HN 0.538 nan 8.380 nan 0.000 0.543 160 S N -2.622 113.104 115.700 0.044 0.000 3.402 160 S HA -0.200 4.270 4.470 -0.000 0.000 0.329 160 S C 1.456 176.071 174.600 0.025 0.000 1.194 160 S CA 1.953 60.163 58.200 0.017 0.000 0.951 160 S CB -1.397 61.810 63.200 0.012 0.000 0.975 160 S HN 1.596 nan 8.310 nan 0.000 0.574 161 G N -0.889 107.941 108.800 0.050 0.000 2.258 161 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.233 161 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.233 161 G C 1.087 176.013 174.900 0.044 0.000 1.006 161 G CA 1.145 46.271 45.100 0.044 0.000 0.620 161 G HN 1.605 nan 8.290 nan 0.000 0.511 162 S N -0.655 115.072 115.700 0.046 0.000 2.392 162 S HA 0.233 4.703 4.470 -0.000 0.000 0.232 162 S C 1.366 175.989 174.600 0.038 0.000 1.041 162 S CA 1.930 60.153 58.200 0.038 0.000 1.026 162 S CB -0.039 63.187 63.200 0.043 0.000 0.845 162 S HN 1.240 nan 8.310 nan 0.000 0.465 163 L N 2.271 123.531 121.223 0.062 0.000 2.417 163 L HA 0.420 4.760 4.340 -0.000 0.000 0.258 163 L C 1.047 177.941 176.870 0.039 0.000 1.088 163 L CA 0.146 55.011 54.840 0.041 0.000 0.975 163 L CB 0.934 43.029 42.059 0.059 0.000 1.341 163 L HN 0.199 nan 8.230 nan 0.000 0.431 164 S N -0.742 114.962 115.700 0.007 0.000 2.540 164 S HA 0.265 4.735 4.470 -0.000 0.000 0.218 164 S C 0.519 175.089 174.600 -0.050 0.000 0.977 164 S CA -0.292 57.908 58.200 -0.000 0.000 0.918 164 S CB 0.054 63.255 63.200 0.001 0.000 0.806 164 S HN 0.451 nan 8.310 nan 0.000 0.496 165 S N 0.999 116.653 115.700 -0.077 0.000 2.509 165 S HA 0.676 5.146 4.470 -0.000 0.000 0.297 165 S C 0.721 175.218 174.600 -0.172 0.000 1.118 165 S CA -0.244 57.892 58.200 -0.106 0.000 1.074 165 S CB 1.056 64.211 63.200 -0.075 0.000 1.038 165 S HN 1.109 nan 8.310 nan 0.000 0.498 166 G N 0.971 109.646 108.800 -0.209 0.000 2.272 166 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.280 166 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.280 166 G C -0.333 174.309 174.900 -0.430 0.000 1.067 166 G CA -0.039 44.894 45.100 -0.279 0.000 0.902 166 G HN 0.731 nan 8.290 nan 0.000 0.500 167 V N 0.167 119.763 119.914 -0.530 0.000 2.588 167 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 167 V C -0.222 175.529 176.094 -0.571 0.000 1.042 167 V CA -0.904 61.136 62.300 -0.434 0.000 0.877 167 V CB 2.064 33.789 31.823 -0.163 0.000 0.996 167 V HN 0.481 nan 8.190 nan 0.000 0.425 168 H N 1.277 120.285 119.070 -0.104 0.000 2.906 168 H HA 0.511 5.067 4.556 -0.000 0.000 0.324 168 H C -0.537 174.536 175.328 -0.425 0.000 0.973 168 H CA -0.448 55.397 56.048 -0.339 0.000 1.321 168 H CB 1.637 31.093 29.762 -0.510 0.000 1.535 168 H HN 0.595 nan 8.280 nan 0.000 0.518 169 T N 4.299 118.723 114.554 -0.217 0.000 2.749 169 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 169 T C -0.330 174.272 174.700 -0.162 0.000 0.970 169 T CA -0.555 61.498 62.100 -0.079 0.000 0.980 169 T CB 0.278 69.154 68.868 0.014 0.000 0.924 169 T HN 0.223 nan 8.240 nan 0.000 0.456 170 F N 3.771 123.790 119.950 0.115 0.000 2.425 170 F HA 0.446 4.973 4.527 0.000 0.000 0.331 170 F C -1.643 174.211 175.800 0.089 0.000 1.085 170 F CA -2.679 55.377 58.000 0.094 0.000 1.028 170 F CB 0.562 39.614 39.000 0.088 0.000 1.177 170 F HN 0.327 nan 8.300 nan 0.000 0.487 171 P HA 0.079 nan 4.420 nan 0.000 0.265 171 P C -0.641 176.781 177.300 0.203 0.000 1.193 171 P CA -0.195 63.016 63.100 0.185 0.000 0.765 171 P CB 0.424 32.217 31.700 0.155 0.000 0.823 172 A N 3.244 126.182 122.820 0.196 0.000 2.448 172 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 172 A C 0.534 178.254 177.584 0.227 0.000 1.080 172 A CA -0.121 52.057 52.037 0.236 0.000 0.779 172 A CB -0.095 19.064 19.000 0.265 0.000 1.026 172 A HN 0.488 nan 8.150 nan 0.000 0.499 173 V N -0.918 119.117 119.914 0.201 0.000 3.113 173 V HA 0.754 4.874 4.120 -0.000 0.000 0.316 173 V C -0.507 175.628 176.094 0.069 0.000 1.125 173 V CA -1.011 61.371 62.300 0.137 0.000 1.026 173 V CB 1.639 33.508 31.823 0.077 0.000 1.080 173 V HN 0.785 nan 8.190 nan 0.000 0.444 174 L N 1.832 123.040 121.223 -0.025 0.000 2.297 174 L HA 0.528 4.868 4.340 -0.000 0.000 0.277 174 L C -0.139 176.664 176.870 -0.112 0.000 1.040 174 L CA 0.288 55.023 54.840 -0.176 0.000 0.867 174 L CB 0.743 42.675 42.059 -0.210 0.000 1.244 174 L HN 0.817 nan 8.230 nan 0.000 0.433 175 Q N 2.985 122.722 119.800 -0.106 0.000 2.368 175 Q HA 0.481 4.821 4.340 -0.000 0.000 0.256 175 Q C 0.063 176.011 176.000 -0.086 0.000 0.980 175 Q CA -0.459 55.302 55.803 -0.070 0.000 0.887 175 Q CB 1.248 29.965 28.738 -0.036 0.000 1.221 175 Q HN 0.651 nan 8.270 nan 0.000 0.458 176 S N 3.318 118.971 115.700 -0.078 0.000 3.791 176 S HA -0.153 4.317 4.470 -0.000 0.000 0.393 176 S C -0.209 174.328 174.600 -0.105 0.000 0.936 176 S CA 0.642 58.797 58.200 -0.075 0.000 1.234 176 S CB -1.341 61.828 63.200 -0.053 0.000 0.891 176 S HN 1.031 nan 8.310 nan 0.000 0.519 177 D N -2.015 118.306 120.400 -0.132 0.000 3.067 177 D HA -0.233 4.406 4.640 -0.000 0.000 0.216 177 D C 0.135 176.306 176.300 -0.215 0.000 1.162 177 D CA 1.829 55.727 54.000 -0.170 0.000 0.960 177 D CB -1.221 39.488 40.800 -0.151 0.000 1.129 177 D HN 0.675 nan 8.370 nan 0.000 0.408 178 L N -0.866 120.233 121.223 -0.206 0.000 2.323 178 L HA 0.509 4.849 4.340 -0.000 0.000 0.265 178 L C 0.136 176.796 176.870 -0.351 0.000 1.012 178 L CA -1.251 53.468 54.840 -0.201 0.000 0.820 178 L CB 1.068 43.080 42.059 -0.079 0.000 1.334 178 L HN -0.233 nan 8.230 nan 0.000 0.427 179 Y N -0.226 119.888 120.300 -0.310 0.000 2.301 179 Y HA 0.439 4.989 4.550 0.000 0.000 0.325 179 Y C 0.414 176.027 175.900 -0.478 0.000 1.203 179 Y CA -0.058 57.716 58.100 -0.544 0.000 1.255 179 Y CB 1.569 39.365 38.460 -1.107 0.000 1.232 179 Y HN 0.418 nan 8.280 nan 0.000 0.501 180 T N 4.466 119.007 114.554 -0.021 0.000 2.909 180 T HA 0.704 5.054 4.350 -0.000 0.000 0.299 180 T C -1.475 173.349 174.700 0.206 0.000 1.073 180 T CA -0.784 61.381 62.100 0.108 0.000 0.999 180 T CB 1.638 70.553 68.868 0.080 0.000 1.098 180 T HN 0.618 nan 8.240 nan 0.000 0.477 181 L N 1.298 122.677 121.223 0.259 0.000 2.710 181 L HA 0.822 5.162 4.340 -0.000 0.000 0.260 181 L C -1.557 175.440 176.870 0.212 0.000 0.993 181 L CA -0.490 54.502 54.840 0.253 0.000 0.877 181 L CB 1.953 44.200 42.059 0.313 0.000 1.461 181 L HN 0.851 nan 8.230 nan 0.000 0.413 182 S N 1.211 117.052 115.700 0.235 0.000 2.579 182 S HA 0.863 5.333 4.470 -0.000 0.000 0.272 182 S C -1.080 173.759 174.600 0.398 0.000 1.141 182 S CA -0.352 57.995 58.200 0.245 0.000 0.843 182 S CB 1.774 65.080 63.200 0.176 0.000 1.122 182 S HN 0.966 nan 8.310 nan 0.000 0.468 183 S N 0.501 116.433 115.700 0.386 0.000 2.564 183 S HA 0.880 5.350 4.470 -0.000 0.000 0.274 183 S C -1.202 173.771 174.600 0.621 0.000 1.124 183 S CA -0.362 58.124 58.200 0.476 0.000 0.869 183 S CB 1.429 64.822 63.200 0.322 0.000 1.105 183 S HN 1.525 nan 8.310 nan 0.000 0.472 184 S N 1.303 117.325 115.700 0.536 0.000 2.569 184 S HA 0.831 5.301 4.470 -0.000 0.000 0.280 184 S C -1.128 173.360 174.600 -0.187 0.000 1.111 184 S CA -0.787 57.574 58.200 0.268 0.000 0.887 184 S CB 1.428 64.761 63.200 0.222 0.000 1.095 184 S HN 1.069 nan 8.310 nan 0.000 0.476 185 V N 0.969 120.410 119.914 -0.788 0.000 2.823 185 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 185 V C -1.225 174.529 176.094 -0.567 0.000 1.072 185 V CA -0.122 61.634 62.300 -0.907 0.000 0.937 185 V CB 2.267 33.146 31.823 -1.573 0.000 1.013 185 V HN 1.100 nan 8.190 nan 0.000 0.430 186 T N 5.765 120.091 114.554 -0.381 0.000 2.864 186 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 186 T C -0.637 173.946 174.700 -0.195 0.000 1.011 186 T CA -0.276 61.678 62.100 -0.242 0.000 0.975 186 T CB 1.147 69.934 68.868 -0.136 0.000 0.962 186 T HN 1.057 nan 8.240 nan 0.000 0.448 187 V N 1.755 121.567 119.914 -0.170 0.000 3.074 187 V HA 0.874 4.994 4.120 -0.000 0.000 0.314 187 V C -3.050 173.024 176.094 -0.034 0.000 1.117 187 V CA -3.408 58.833 62.300 -0.098 0.000 1.014 187 V CB 1.802 33.572 31.823 -0.088 0.000 1.057 187 V HN 0.423 nan 8.190 nan 0.000 0.438 188 P HA 0.359 nan 4.420 nan 0.000 0.272 188 P C 0.924 178.263 177.300 0.064 0.000 1.223 188 P CA 0.686 63.800 63.100 0.023 0.000 0.784 188 P CB 0.830 32.542 31.700 0.020 0.000 0.923 189 S N 1.617 117.358 115.700 0.068 0.000 2.440 189 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 189 S C 1.846 176.496 174.600 0.084 0.000 1.010 189 S CA 2.072 60.332 58.200 0.099 0.000 0.972 189 S CB -1.275 61.969 63.200 0.074 0.000 0.774 189 S HN 0.554 nan 8.310 nan 0.000 0.501 190 S N -0.530 115.205 115.700 0.058 0.000 2.447 190 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 190 S C 1.757 176.388 174.600 0.050 0.000 1.006 190 S CA 1.727 59.952 58.200 0.041 0.000 0.957 190 S CB -0.618 62.599 63.200 0.028 0.000 0.773 190 S HN 0.528 nan 8.310 nan 0.000 0.507 191 T N -1.290 113.314 114.554 0.083 0.000 3.001 191 T HA 0.267 4.617 4.350 -0.000 0.000 0.251 191 T C -0.668 174.145 174.700 0.188 0.000 1.040 191 T CA -0.464 61.696 62.100 0.101 0.000 0.985 191 T CB -0.083 68.836 68.868 0.084 0.000 1.011 191 T HN 0.591 nan 8.240 nan 0.000 0.509 192 W N 1.577 122.872 121.300 -0.009 0.000 2.957 192 W HA 0.495 5.155 4.660 -0.000 0.000 0.336 192 W C -2.538 173.982 176.519 0.001 0.000 1.087 192 W CA -2.088 55.255 57.345 -0.003 0.000 1.235 192 W CB 1.946 31.400 29.460 -0.010 0.000 1.399 192 W HN -0.132 nan 8.180 nan 0.000 0.480 193 P HA -0.087 nan 4.420 nan 0.000 0.236 193 P C 1.749 178.764 177.300 -0.476 0.000 1.177 193 P CA 1.217 63.563 63.100 -1.257 0.000 0.773 193 P CB 0.348 31.381 31.700 -1.111 0.000 0.878 194 S N 0.123 115.687 115.700 -0.227 0.000 2.433 194 S HA -0.288 4.182 4.470 -0.000 0.000 0.276 194 S C 1.127 175.704 174.600 -0.038 0.000 1.122 194 S CA 2.078 60.223 58.200 -0.092 0.000 1.277 194 S CB -1.082 62.099 63.200 -0.031 0.000 1.198 194 S HN 0.392 nan 8.310 nan 0.000 0.440 195 E N 0.420 120.643 120.200 0.038 0.000 2.283 195 E HA 0.516 4.866 4.350 -0.000 0.000 0.271 195 E C -0.152 176.549 176.600 0.168 0.000 1.031 195 E CA -0.146 56.308 56.400 0.089 0.000 0.868 195 E CB 0.603 nan 29.700 nan 0.000 1.094 195 E HN 0.500 nan 8.360 nan 0.000 0.401 196 T N 1.372 116.013 114.554 0.145 0.000 2.779 196 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 196 T C -0.203 174.634 174.700 0.229 0.000 0.938 196 T CA -0.214 62.000 62.100 0.190 0.000 1.119 196 T CB 0.308 69.251 68.868 0.125 0.000 0.891 196 T HN 0.382 nan 8.240 nan 0.000 0.526 197 V N 5.149 125.249 119.914 0.311 0.000 2.350 197 V HA 0.460 4.580 4.120 -0.000 0.000 0.285 197 V C 0.561 176.833 176.094 0.296 0.000 1.014 197 V CA -0.890 61.564 62.300 0.257 0.000 0.831 197 V CB 1.321 33.217 31.823 0.122 0.000 1.000 197 V HN 1.087 nan 8.190 nan 0.000 0.433 198 T N 1.264 115.979 114.554 0.267 0.000 2.888 198 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 198 T C -0.349 174.418 174.700 0.112 0.000 1.017 198 T CA -0.684 61.523 62.100 0.177 0.000 1.022 198 T CB 1.575 70.500 68.868 0.095 0.000 1.013 198 T HN 0.679 nan 8.240 nan 0.000 0.465 199 c N 3.255 121.791 118.600 -0.106 0.000 2.355 199 c HA 0.658 5.228 4.570 -0.000 0.000 0.332 199 c C -0.418 173.477 174.090 -0.325 0.000 1.255 199 c CA -0.575 55.444 56.329 -0.517 0.000 1.792 199 c CB -0.822 41.319 42.510 -0.616 0.000 2.300 199 c HN 1.022 nan 8.230 nan 0.000 0.515 200 N N 3.550 122.032 118.700 -0.363 0.000 2.483 200 N HA 0.563 5.303 4.740 -0.000 0.000 0.267 200 N C -1.374 173.999 175.510 -0.229 0.000 0.998 200 N CA -0.448 52.470 53.050 -0.220 0.000 0.918 200 N CB 1.908 40.303 38.487 -0.153 0.000 1.215 200 N HN 0.529 nan 8.380 nan 0.000 0.500 201 V N 1.436 121.239 119.914 -0.185 0.000 2.409 201 V HA 0.752 4.872 4.120 -0.000 0.000 0.291 201 V C -0.283 175.737 176.094 -0.123 0.000 1.020 201 V CA -0.823 61.373 62.300 -0.173 0.000 0.848 201 V CB 1.273 32.984 31.823 -0.187 0.000 0.990 201 V HN 0.716 nan 8.190 nan 0.000 0.430 202 A N 3.318 126.071 122.820 -0.112 0.000 2.291 202 A HA 0.551 4.871 4.320 -0.000 0.000 0.311 202 A C -0.451 177.105 177.584 -0.048 0.000 1.224 202 A CA -0.471 51.522 52.037 -0.073 0.000 0.821 202 A CB 0.324 19.280 19.000 -0.074 0.000 1.172 202 A HN 0.974 nan 8.150 nan 0.000 0.494 203 H N 5.167 124.151 119.070 -0.144 0.000 2.746 203 H HA 0.240 4.796 4.556 0.000 0.000 0.269 203 H C -2.011 173.259 175.328 -0.096 0.000 1.248 203 H CA -2.004 53.953 56.048 -0.151 0.000 1.258 203 H CB 1.155 30.836 29.762 -0.135 0.000 1.441 203 H HN 0.389 nan 8.280 nan 0.000 0.508 204 P HA -0.197 nan 4.420 nan 0.000 0.215 204 P C 1.458 178.582 177.300 -0.293 0.000 1.157 204 P CA 1.893 64.859 63.100 -0.223 0.000 0.874 204 P CB 0.187 31.781 31.700 -0.175 0.000 0.790 205 A N 0.175 122.701 122.820 -0.490 0.000 1.903 205 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 205 A C 2.336 179.785 177.584 -0.225 0.000 1.191 205 A CA 2.924 54.732 52.037 -0.381 0.000 0.638 205 A CB -1.710 17.026 19.000 -0.438 0.000 0.823 205 A HN 0.387 nan 8.150 nan 0.000 0.451 206 S N -2.673 112.896 115.700 -0.218 0.000 2.558 206 S HA 0.200 4.670 4.470 -0.000 0.000 0.217 206 S C 0.884 175.489 174.600 0.008 0.000 0.975 206 S CA 1.064 59.289 58.200 0.042 0.000 0.912 206 S CB -0.179 63.178 63.200 0.262 0.000 0.776 206 S HN 1.151 nan 8.310 nan 0.000 0.526 207 S N 1.061 116.728 115.700 -0.055 0.000 3.490 207 S HA -0.160 4.310 4.470 -0.000 0.000 0.301 207 S C 0.424 175.017 174.600 -0.011 0.000 1.233 207 S CA 0.904 59.080 58.200 -0.040 0.000 0.914 207 S CB -2.319 60.863 63.200 -0.030 0.000 1.047 207 S HN 1.188 nan 8.310 nan 0.000 0.602 208 T N -0.809 113.756 114.554 0.018 0.000 2.897 208 T HA 0.721 5.071 4.350 -0.000 0.000 0.278 208 T C -0.530 174.170 174.700 -0.001 0.000 0.981 208 T CA -0.136 61.975 62.100 0.018 0.000 0.973 208 T CB 1.789 70.680 68.868 0.038 0.000 1.092 208 T HN 0.517 nan 8.240 nan 0.000 0.543 209 K N 0.528 120.917 120.400 -0.018 0.000 2.589 209 K HA 0.483 4.803 4.320 -0.000 0.000 0.298 209 K C -1.335 175.239 176.600 -0.045 0.000 1.136 209 K CA -0.547 55.718 56.287 -0.038 0.000 1.020 209 K CB 0.899 33.377 32.500 -0.037 0.000 1.345 209 K HN 0.960 nan 8.250 nan 0.000 0.478 210 V N -0.124 119.752 119.914 -0.064 0.000 3.046 210 V HA 0.892 5.012 4.120 -0.000 0.000 0.316 210 V C -1.612 174.433 176.094 -0.080 0.000 1.104 210 V CA -0.470 61.790 62.300 -0.066 0.000 1.006 210 V CB 2.191 33.969 31.823 -0.074 0.000 1.058 210 V HN 0.809 nan 8.190 nan 0.000 0.440 211 D N 0.285 120.645 120.400 -0.065 0.000 2.616 211 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 211 D C -0.971 175.303 176.300 -0.043 0.000 1.354 211 D CA -0.527 53.431 54.000 -0.070 0.000 0.970 211 D CB 1.597 42.362 40.800 -0.057 0.000 1.369 211 D HN 0.477 nan 8.370 nan 0.000 0.585 212 K N 1.248 121.615 120.400 -0.055 0.000 2.258 212 K HA 0.261 4.581 4.320 -0.000 0.000 0.284 212 K C 0.158 176.783 176.600 0.042 0.000 1.051 212 K CA -0.498 55.785 56.287 -0.006 0.000 0.923 212 K CB 1.162 33.656 32.500 -0.011 0.000 1.046 212 K HN 0.252 nan 8.250 nan 0.000 0.474 213 K N 3.853 124.300 120.400 0.078 0.000 2.270 213 K HA 0.196 4.516 4.320 -0.000 0.000 0.276 213 K C -0.363 176.344 176.600 0.179 0.000 1.023 213 K CA -0.397 55.969 56.287 0.131 0.000 0.955 213 K CB 0.562 33.132 32.500 0.118 0.000 0.975 213 K HN 0.492 nan 8.250 nan 0.000 0.471 214 I N 5.097 125.822 120.570 0.259 0.000 2.304 214 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 214 I C 0.143 176.553 176.117 0.488 0.000 1.018 214 I CA -0.570 60.921 61.300 0.318 0.000 1.260 214 I CB 0.942 39.090 38.000 0.246 0.000 1.390 214 I HN 0.292 nan 8.210 nan 0.000 0.475 215 V N 8.740 128.888 119.914 0.391 0.000 2.715 215 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 215 V C -2.331 173.965 176.094 0.336 0.000 1.054 215 V CA -2.133 60.351 62.300 0.307 0.000 0.928 215 V CB 2.246 34.158 31.823 0.149 0.000 1.007 215 V HN 0.510 nan 8.190 nan 0.000 0.437 216 P HA 0.094 nan 4.420 nan 0.000 0.263 216 P C -0.216 177.165 177.300 0.135 0.000 1.175 216 P CA 0.456 63.630 63.100 0.123 0.000 0.761 216 P CB 0.255 31.902 31.700 -0.088 0.000 0.794 217 R N 0.000 120.591 120.500 0.152 0.000 2.786 217 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 217 R CA 0.000 56.163 56.100 0.105 0.000 0.921 217 R CB 0.000 30.361 30.300 0.101 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535