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 1njs_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 R N 0.938 121.459 120.500 0.036 0.000 2.297 2 R HA 0.612 4.953 4.340 0.001 0.000 0.308 2 R C -0.772 175.544 176.300 0.026 0.000 1.029 2 R CA -0.473 55.650 56.100 0.038 0.000 0.929 2 R CB 1.646 31.986 30.300 0.066 0.000 1.046 2 R HN 0.424 nan 8.270 nan 0.000 0.461 3 V N 1.955 121.861 119.914 -0.013 0.000 2.604 3 V HA 0.613 4.734 4.120 0.001 0.000 0.305 3 V C -0.248 175.784 176.094 -0.104 0.000 1.043 3 V CA -0.916 61.348 62.300 -0.059 0.000 0.888 3 V CB 1.873 33.647 31.823 -0.082 0.000 0.995 3 V HN 0.916 nan 8.190 nan 0.000 0.429 4 A N 3.891 126.617 122.820 -0.157 0.000 2.324 4 A HA 0.875 5.196 4.320 0.001 0.000 0.330 4 A C -0.817 176.632 177.584 -0.224 0.000 1.165 4 A CA -0.558 51.349 52.037 -0.216 0.000 0.813 4 A CB 1.526 20.363 19.000 -0.271 0.000 1.197 4 A HN 0.688 nan 8.150 nan 0.000 0.484 5 V N 3.390 123.175 119.914 -0.216 0.000 2.417 5 V HA 0.371 4.492 4.120 0.001 0.000 0.291 5 V C -0.301 175.671 176.094 -0.204 0.000 1.024 5 V CA -0.284 61.898 62.300 -0.197 0.000 0.861 5 V CB 1.144 32.865 31.823 -0.170 0.000 0.985 5 V HN 0.739 nan 8.190 nan 0.000 0.436 6 L N 6.626 127.704 121.223 -0.241 0.000 2.309 6 L HA 0.733 5.074 4.340 0.001 0.000 0.282 6 L C -0.248 176.594 176.870 -0.046 0.000 1.036 6 L CA -0.467 54.181 54.840 -0.320 0.000 0.806 6 L CB 1.380 42.907 42.059 -0.887 0.000 1.220 6 L HN 0.666 nan 8.230 nan 0.000 0.429 7 I N -1.244 119.399 120.570 0.123 0.000 3.074 7 I HA 0.573 4.744 4.170 0.001 0.000 0.310 7 I C -0.067 176.247 176.117 0.328 0.000 1.153 7 I CA -0.514 60.920 61.300 0.224 0.000 0.993 7 I CB 2.481 40.541 38.000 0.100 0.000 1.237 7 I HN 0.418 nan 8.210 nan 0.000 0.443 8 S N 1.110 116.929 115.700 0.198 0.000 2.649 8 S HA 0.526 4.996 4.470 0.001 0.000 0.246 8 S C 0.439 175.074 174.600 0.057 0.000 1.057 8 S CA 0.161 58.417 58.200 0.094 0.000 1.051 8 S CB 1.078 64.250 63.200 -0.046 0.000 1.018 8 S HN 1.026 nan 8.310 nan 0.000 0.569 9 G N 1.791 110.629 108.800 0.063 0.000 3.495 9 G HA2 0.242 4.202 3.960 0.001 0.000 0.178 9 G HA3 0.242 4.202 3.960 0.001 0.000 0.178 9 G C 0.745 175.673 174.900 0.046 0.000 1.262 9 G CA 0.478 45.605 45.100 0.045 0.000 1.096 9 G HN 0.231 nan 8.290 nan 0.000 0.727 10 T N -1.289 113.292 114.554 0.045 0.000 3.113 10 T HA 0.361 4.711 4.350 0.001 0.000 0.256 10 T C 1.670 176.397 174.700 0.045 0.000 1.131 10 T CA 1.206 63.330 62.100 0.041 0.000 1.074 10 T CB -0.168 68.724 68.868 0.040 0.000 0.944 10 T HN 2.172 nan 8.240 nan 0.000 0.516 11 G N 1.389 110.223 108.800 0.057 0.000 2.314 11 G HA2 -0.238 3.723 3.960 0.001 0.000 0.292 11 G HA3 -0.238 3.723 3.960 0.001 0.000 0.292 11 G C 0.018 174.960 174.900 0.069 0.000 1.059 11 G CA 0.091 45.224 45.100 0.056 0.000 0.982 11 G HN 0.664 nan 8.290 nan 0.000 0.505 12 S N 0.645 116.406 115.700 0.101 0.000 2.558 12 S HA 0.268 4.738 4.470 0.001 0.000 0.293 12 S C 1.493 176.201 174.600 0.181 0.000 1.292 12 S CA 0.526 58.812 58.200 0.144 0.000 1.063 12 S CB 0.406 63.691 63.200 0.143 0.000 0.831 12 S HN 0.784 nan 8.310 nan 0.000 0.499 13 N N -0.307 118.518 118.700 0.209 0.000 2.955 13 N HA -0.197 4.544 4.740 0.001 0.000 0.230 13 N C 0.639 176.141 175.510 -0.014 0.000 0.891 13 N CA 0.964 54.117 53.050 0.172 0.000 1.002 13 N CB -1.140 37.583 38.487 0.393 0.000 1.063 13 N HN 0.518 nan 8.380 nan 0.000 0.601 14 L N 1.961 123.170 121.223 -0.024 0.000 2.046 14 L HA -0.114 4.227 4.340 0.001 0.000 0.208 14 L C 2.522 179.326 176.870 -0.109 0.000 1.077 14 L CA 2.403 57.192 54.840 -0.084 0.000 0.747 14 L CB -0.577 41.450 42.059 -0.052 0.000 0.896 14 L HN 0.179 nan 8.230 nan 0.000 0.432 15 Q N -0.328 119.408 119.800 -0.107 0.000 2.084 15 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 15 Q C 2.180 178.086 176.000 -0.157 0.000 0.978 15 Q CA 1.993 57.722 55.803 -0.123 0.000 0.844 15 Q CB -0.470 28.197 28.738 -0.117 0.000 0.898 15 Q HN 0.622 nan 8.270 nan 0.000 0.426 16 A N 0.088 122.774 122.820 -0.223 0.000 1.883 16 A HA -0.175 4.145 4.320 0.001 0.000 0.217 16 A C 2.100 179.603 177.584 -0.136 0.000 1.186 16 A CA 1.576 53.491 52.037 -0.202 0.000 0.624 16 A CB -0.864 17.998 19.000 -0.229 0.000 0.822 16 A HN 0.445 nan 8.150 nan 0.000 0.444 17 L N -0.751 120.371 121.223 -0.168 0.000 2.017 17 L HA -0.198 4.142 4.340 0.001 0.000 0.208 17 L C 2.532 179.316 176.870 -0.143 0.000 1.073 17 L CA 1.416 56.136 54.840 -0.200 0.000 0.745 17 L CB -0.605 41.264 42.059 -0.317 0.000 0.894 17 L HN 0.373 nan 8.230 nan 0.000 0.432 18 I N -0.031 120.464 120.570 -0.126 0.000 2.127 18 I HA -0.335 3.835 4.170 0.001 0.000 0.241 18 I C 2.180 178.252 176.117 -0.074 0.000 1.075 18 I CA 1.445 62.690 61.300 -0.093 0.000 1.334 18 I CB -0.438 37.514 38.000 -0.080 0.000 1.040 18 I HN 0.274 nan 8.210 nan 0.000 0.405 19 D N 0.051 120.406 120.400 -0.076 0.000 2.117 19 D HA -0.187 4.453 4.640 0.001 0.000 0.197 19 D C 2.310 178.582 176.300 -0.047 0.000 0.987 19 D CA 1.649 55.615 54.000 -0.057 0.000 0.829 19 D CB -0.381 40.383 40.800 -0.060 0.000 0.961 19 D HN 0.221 nan 8.370 nan 0.000 0.460 20 S N 0.046 115.714 115.700 -0.054 0.000 2.359 20 S HA -0.186 4.285 4.470 0.001 0.000 0.224 20 S C 2.068 176.645 174.600 -0.039 0.000 1.035 20 S CA 2.542 60.718 58.200 -0.041 0.000 1.018 20 S CB -0.586 62.586 63.200 -0.045 0.000 0.876 20 S HN 0.435 nan 8.310 nan 0.000 0.448 21 T N -0.739 113.784 114.554 -0.053 0.000 3.007 21 T HA 0.083 4.434 4.350 0.001 0.000 0.270 21 T C 1.626 176.307 174.700 -0.032 0.000 1.107 21 T CA 0.598 62.671 62.100 -0.045 0.000 1.118 21 T CB -0.413 68.421 68.868 -0.057 0.000 0.889 21 T HN 0.450 nan 8.240 nan 0.000 0.506 22 R N 0.847 121.329 120.500 -0.031 0.000 2.317 22 R HA 0.265 4.605 4.340 0.001 0.000 0.208 22 R C 0.313 176.603 176.300 -0.016 0.000 0.914 22 R CA -0.055 56.032 56.100 -0.022 0.000 1.060 22 R CB 0.241 30.526 30.300 -0.024 0.000 1.015 22 R HN 0.586 nan 8.270 nan 0.000 0.498 23 E N 0.932 121.123 120.200 -0.015 0.000 2.390 23 E HA 0.012 4.363 4.350 0.001 0.000 0.261 23 E C -1.672 174.925 176.600 -0.006 0.000 1.076 23 E CA -1.716 54.679 56.400 -0.009 0.000 0.905 23 E CB 0.689 30.384 29.700 -0.007 0.000 0.984 23 E HN -0.129 nan 8.360 nan 0.000 0.427 24 P HA -0.162 nan 4.420 nan 0.000 0.215 24 P C 0.241 177.541 177.300 0.001 0.000 1.157 24 P CA 1.228 64.328 63.100 -0.001 0.000 0.874 24 P CB 0.227 31.928 31.700 0.001 0.000 0.790 25 N N -1.091 117.611 118.700 0.002 0.000 2.362 25 N HA 0.024 4.765 4.740 0.001 0.000 0.204 25 N C 0.234 175.745 175.510 0.002 0.000 1.166 25 N CA 0.238 53.290 53.050 0.004 0.000 0.831 25 N CB -0.440 38.052 38.487 0.009 0.000 1.008 25 N HN 0.054 nan 8.380 nan 0.000 0.472 26 S N -0.418 115.281 115.700 -0.002 0.000 2.562 26 S HA 0.146 4.617 4.470 0.001 0.000 0.281 26 S C 1.164 175.761 174.600 -0.006 0.000 1.333 26 S CA -0.226 57.970 58.200 -0.007 0.000 1.052 26 S CB 0.606 63.798 63.200 -0.013 0.000 0.884 26 S HN 0.162 nan 8.310 nan 0.000 0.506 27 S N 2.735 118.431 115.700 -0.008 0.000 2.556 27 S HA 0.455 4.926 4.470 0.001 0.000 0.216 27 S C 0.268 174.863 174.600 -0.008 0.000 0.970 27 S CA 0.086 58.283 58.200 -0.006 0.000 0.912 27 S CB 0.209 63.406 63.200 -0.005 0.000 0.790 27 S HN 0.864 nan 8.310 nan 0.000 0.504 28 A N 1.686 124.497 122.820 -0.016 0.000 2.423 28 A HA 0.780 5.100 4.320 0.001 0.000 0.304 28 A C -1.057 176.512 177.584 -0.024 0.000 1.104 28 A CA -0.881 51.143 52.037 -0.021 0.000 0.757 28 A CB 1.220 20.198 19.000 -0.036 0.000 1.313 28 A HN 0.323 nan 8.150 nan 0.000 0.423 29 Q N 1.265 121.052 119.800 -0.023 0.000 2.331 29 Q HA 0.623 4.964 4.340 0.001 0.000 0.272 29 Q C -1.297 174.682 176.000 -0.035 0.000 1.062 29 Q CA -0.873 54.916 55.803 -0.024 0.000 0.806 29 Q CB 1.792 30.526 28.738 -0.006 0.000 1.312 29 Q HN 0.480 nan 8.270 nan 0.000 0.431 30 I N 2.660 123.200 120.570 -0.051 0.000 2.337 30 I HA 0.091 4.261 4.170 0.001 0.000 0.291 30 I C 0.039 176.129 176.117 -0.044 0.000 1.046 30 I CA 0.027 61.286 61.300 -0.069 0.000 1.324 30 I CB 0.516 38.460 38.000 -0.093 0.000 1.409 30 I HN 0.837 nan 8.210 nan 0.000 0.494 31 D N 5.900 126.275 120.400 -0.040 0.000 2.423 31 D HA 0.316 4.956 4.640 0.001 0.000 0.208 31 D C 0.501 176.749 176.300 -0.086 0.000 1.068 31 D CA 0.604 54.613 54.000 0.015 0.000 0.860 31 D CB 2.016 42.884 40.800 0.114 0.000 0.992 31 D HN 0.417 nan 8.370 nan 0.000 0.504 32 I N 0.592 121.033 120.570 -0.215 0.000 2.785 32 I HA 0.155 4.326 4.170 0.001 0.000 0.293 32 I C -1.973 173.976 176.117 -0.279 0.000 1.446 32 I CA -0.654 60.413 61.300 -0.387 0.000 1.028 32 I CB 2.509 39.974 38.000 -0.893 0.000 1.349 32 I HN -0.428 nan 8.210 nan 0.000 0.438 33 V N 7.482 127.254 119.914 -0.236 0.000 2.448 33 V HA 0.529 4.649 4.120 0.001 0.000 0.295 33 V C -0.313 175.683 176.094 -0.164 0.000 1.025 33 V CA -0.376 61.819 62.300 -0.174 0.000 0.859 33 V CB 1.738 33.494 31.823 -0.111 0.000 0.988 33 V HN 0.400 nan 8.190 nan 0.000 0.431 34 I N 3.625 124.100 120.570 -0.160 0.000 2.406 34 I HA 0.471 4.641 4.170 0.001 0.000 0.290 34 I C 0.124 176.224 176.117 -0.027 0.000 0.999 34 I CA -0.090 61.141 61.300 -0.114 0.000 1.124 34 I CB 1.994 39.889 38.000 -0.176 0.000 1.289 34 I HN 0.586 nan 8.210 nan 0.000 0.441 35 S N 4.200 119.931 115.700 0.050 0.000 2.549 35 S HA 0.288 4.758 4.470 0.001 0.000 0.297 35 S C 0.873 175.609 174.600 0.226 0.000 1.115 35 S CA -0.808 57.477 58.200 0.141 0.000 1.059 35 S CB 0.871 64.131 63.200 0.101 0.000 1.046 35 S HN 0.762 nan 8.310 nan 0.000 0.506 36 N N 3.117 122.014 118.700 0.329 0.000 2.353 36 N HA 0.065 4.805 4.740 0.001 0.000 0.185 36 N C -0.517 175.127 175.510 0.224 0.000 1.098 36 N CA 0.051 53.310 53.050 0.349 0.000 0.872 36 N CB 0.143 38.859 38.487 0.381 0.000 0.970 36 N HN 0.408 nan 8.380 nan 0.000 0.467 37 K N 0.520 121.014 120.400 0.156 0.000 2.397 37 K HA 0.568 4.888 4.320 0.001 0.000 0.253 37 K C -0.837 175.809 176.600 0.077 0.000 0.932 37 K CA -0.719 55.630 56.287 0.102 0.000 0.795 37 K CB 2.520 35.066 32.500 0.077 0.000 1.159 37 K HN 0.101 nan 8.250 nan 0.000 0.424 38 A N 1.639 124.493 122.820 0.057 0.000 2.386 38 A HA 0.510 4.830 4.320 0.001 0.000 0.248 38 A C 0.868 178.472 177.584 0.034 0.000 1.082 38 A CA 0.710 52.773 52.037 0.043 0.000 0.789 38 A CB -0.091 18.929 19.000 0.032 0.000 1.025 38 A HN 1.151 nan 8.150 nan 0.000 0.490 39 A N -0.310 122.527 122.820 0.029 0.000 2.899 39 A HA -0.079 4.242 4.320 0.001 0.000 0.257 39 A C 0.744 178.341 177.584 0.022 0.000 1.335 39 A CA 1.043 53.093 52.037 0.022 0.000 0.924 39 A CB -2.944 16.066 19.000 0.017 0.000 1.105 39 A HN 2.419 nan 8.150 nan 0.000 0.765 40 V N -3.510 116.421 119.914 0.028 0.000 2.953 40 V HA 0.786 4.906 4.120 0.001 0.000 0.304 40 V C 1.624 177.732 176.094 0.024 0.000 1.073 40 V CA 0.266 62.583 62.300 0.027 0.000 1.064 40 V CB 0.976 32.821 31.823 0.036 0.000 1.047 40 V HN 1.656 nan 8.190 nan 0.000 0.478 41 A N 2.799 125.632 122.820 0.022 0.000 1.978 41 A HA 0.030 4.351 4.320 0.001 0.000 0.220 41 A C 2.148 179.742 177.584 0.017 0.000 1.170 41 A CA 1.993 54.041 52.037 0.018 0.000 0.636 41 A CB -1.368 17.643 19.000 0.019 0.000 0.810 41 A HN 1.511 nan 8.150 nan 0.000 0.448 42 G N -0.127 108.687 108.800 0.023 0.000 2.450 42 G HA2 -0.179 3.782 3.960 0.001 0.000 0.220 42 G HA3 -0.179 3.782 3.960 0.001 0.000 0.220 42 G C 1.501 176.405 174.900 0.006 0.000 1.130 42 G CA 1.051 46.162 45.100 0.018 0.000 0.760 42 G HN 0.467 nan 8.290 nan 0.000 0.557 43 L N 0.488 121.718 121.223 0.011 0.000 2.093 43 L HA -0.044 4.297 4.340 0.001 0.000 0.208 43 L C 2.445 179.315 176.870 -0.000 0.000 1.085 43 L CA 1.133 55.975 54.840 0.004 0.000 0.755 43 L CB -0.339 41.727 42.059 0.012 0.000 0.904 43 L HN 0.113 nan 8.230 nan 0.000 0.435 44 D N 0.181 120.583 120.400 0.004 0.000 2.144 44 D HA -0.167 4.474 4.640 0.001 0.000 0.199 44 D C 2.126 178.424 176.300 -0.004 0.000 0.984 44 D CA 1.053 55.054 54.000 0.002 0.000 0.834 44 D CB -0.025 40.778 40.800 0.005 0.000 0.955 44 D HN 0.290 nan 8.370 nan 0.000 0.465 45 K N 0.678 121.074 120.400 -0.006 0.000 2.026 45 K HA -0.091 4.230 4.320 0.001 0.000 0.208 45 K C 2.179 178.766 176.600 -0.022 0.000 1.048 45 K CA 1.154 57.432 56.287 -0.014 0.000 0.929 45 K CB -0.064 32.428 32.500 -0.014 0.000 0.713 45 K HN 0.007 nan 8.250 nan 0.000 0.439 46 A N 1.524 124.330 122.820 -0.024 0.000 1.877 46 A HA -0.221 4.100 4.320 0.001 0.000 0.216 46 A C 1.903 179.473 177.584 -0.023 0.000 1.186 46 A CA 1.676 53.693 52.037 -0.033 0.000 0.620 46 A CB -0.482 18.493 19.000 -0.042 0.000 0.822 46 A HN 0.332 nan 8.150 nan 0.000 0.443 47 E N -0.590 119.602 120.200 -0.014 0.000 2.085 47 E HA -0.197 4.153 4.350 0.001 0.000 0.194 47 E C 2.318 178.914 176.600 -0.006 0.000 0.994 47 E CA 1.215 57.611 56.400 -0.006 0.000 0.801 47 E CB -0.181 29.519 29.700 -0.001 0.000 0.743 47 E HN 0.511 nan 8.360 nan 0.000 0.453 48 R N 0.216 120.711 120.500 -0.008 0.000 2.096 48 R HA -0.063 4.277 4.340 0.001 0.000 0.235 48 R C 2.073 178.366 176.300 -0.011 0.000 1.127 48 R CA 1.085 57.180 56.100 -0.008 0.000 0.968 48 R CB -0.160 30.135 30.300 -0.009 0.000 0.861 48 R HN 0.084 nan 8.270 nan 0.000 0.440 49 A N 0.117 122.927 122.820 -0.017 0.000 2.235 49 A HA 0.159 4.480 4.320 0.001 0.000 0.208 49 A C 1.263 178.839 177.584 -0.014 0.000 1.172 49 A CA 0.705 52.730 52.037 -0.020 0.000 0.786 49 A CB -0.263 18.718 19.000 -0.031 0.000 0.804 49 A HN 0.449 nan 8.150 nan 0.000 0.479 50 G N -0.538 108.257 108.800 -0.008 0.000 2.249 50 G HA2 -0.244 3.716 3.960 0.001 0.000 0.273 50 G HA3 -0.244 3.716 3.960 0.001 0.000 0.273 50 G C -0.019 174.883 174.900 0.003 0.000 1.036 50 G CA 0.525 45.625 45.100 0.000 0.000 0.824 50 G HN 0.528 nan 8.290 nan 0.000 0.504 51 I N 0.778 121.344 120.570 -0.007 0.000 2.336 51 I HA 0.289 4.460 4.170 0.001 0.000 0.292 51 I C -1.804 174.305 176.117 -0.013 0.000 0.991 51 I CA -2.571 58.722 61.300 -0.013 0.000 1.227 51 I CB 1.601 39.577 38.000 -0.041 0.000 1.366 51 I HN -0.141 nan 8.210 nan 0.000 0.466 52 P HA 0.018 nan 4.420 nan 0.000 0.265 52 P C -0.560 176.690 177.300 -0.083 0.000 1.187 52 P CA 0.102 63.210 63.100 0.014 0.000 0.766 52 P CB 0.384 32.166 31.700 0.137 0.000 0.820 53 T N 0.880 115.403 114.554 -0.051 0.000 2.907 53 T HA 0.755 5.105 4.350 0.001 0.000 0.292 53 T C -0.524 174.146 174.700 -0.050 0.000 1.043 53 T CA -1.047 61.009 62.100 -0.074 0.000 1.003 53 T CB 1.733 70.581 68.868 -0.034 0.000 1.084 53 T HN 0.112 nan 8.240 nan 0.000 0.483 54 R N 0.821 121.285 120.500 -0.060 0.000 2.725 54 R HA 0.678 5.018 4.340 0.001 0.000 0.277 54 R C -1.461 174.852 176.300 0.022 0.000 0.987 54 R CA -0.858 55.238 56.100 -0.007 0.000 0.901 54 R CB 2.314 32.605 30.300 -0.015 0.000 1.207 54 R HN 0.622 nan 8.270 nan 0.000 0.463 55 V N 4.095 124.044 119.914 0.058 0.000 2.384 55 V HA 0.498 4.619 4.120 0.001 0.000 0.287 55 V C 0.174 176.351 176.094 0.140 0.000 1.020 55 V CA -0.575 61.781 62.300 0.093 0.000 0.850 55 V CB 1.529 33.400 31.823 0.080 0.000 0.987 55 V HN 0.539 nan 8.190 nan 0.000 0.436 56 I N 4.473 125.167 120.570 0.207 0.000 2.405 56 I HA 0.319 4.490 4.170 0.001 0.000 0.280 56 I C 0.084 176.453 176.117 0.419 0.000 1.027 56 I CA -0.455 61.040 61.300 0.325 0.000 1.161 56 I CB 1.259 39.441 38.000 0.303 0.000 1.300 56 I HN 0.490 nan 8.210 nan 0.000 0.463 57 N N 5.840 124.722 118.700 0.303 0.000 2.406 57 N HA -0.055 4.685 4.740 0.001 0.000 0.265 57 N C 1.486 177.063 175.510 0.112 0.000 1.203 57 N CA 0.176 53.316 53.050 0.150 0.000 0.945 57 N CB 0.498 39.007 38.487 0.036 0.000 1.165 57 N HN 0.522 nan 8.380 nan 0.000 0.485 58 H N 3.332 122.251 119.070 -0.253 0.000 2.457 58 H HA -0.056 4.501 4.556 0.001 0.000 0.297 58 H C 0.491 175.693 175.328 -0.210 0.000 1.092 58 H CA 1.145 56.761 56.048 -0.720 0.000 1.309 58 H CB 0.256 29.228 29.762 -1.318 0.000 1.382 58 H HN 0.477 nan 8.280 nan 0.000 0.535 59 K N 0.588 120.526 120.400 -0.769 0.000 2.365 59 K HA 0.078 4.399 4.320 0.001 0.000 0.199 59 K C 1.932 178.409 176.600 -0.205 0.000 1.045 59 K CA 0.356 56.358 56.287 -0.475 0.000 0.962 59 K CB 0.196 32.415 32.500 -0.469 0.000 0.759 59 K HN 0.294 nan 8.250 nan 0.000 0.469 60 L N 0.484 121.615 121.223 -0.154 0.000 2.599 60 L HA 0.033 4.374 4.340 0.001 0.000 0.230 60 L C -0.202 176.422 176.870 -0.409 0.000 1.141 60 L CA 0.138 54.823 54.840 -0.258 0.000 0.877 60 L CB -0.036 41.834 42.059 -0.315 0.000 1.009 60 L HN 0.058 nan 8.230 nan 0.000 0.447 61 Y N -1.395 118.893 120.300 -0.020 0.000 2.485 61 Y HA 0.207 4.757 4.550 0.001 0.000 0.345 61 Y C 1.047 176.963 175.900 0.027 0.000 0.998 61 Y CA -0.900 57.225 58.100 0.043 0.000 1.059 61 Y CB 1.618 40.160 38.460 0.137 0.000 1.234 61 Y HN -0.255 nan 8.280 nan 0.000 0.461 62 K N 1.192 121.704 120.400 0.186 0.000 2.097 62 K HA -0.129 4.192 4.320 0.001 0.000 0.205 62 K C -0.392 176.279 176.600 0.118 0.000 1.050 62 K CA 1.653 58.007 56.287 0.112 0.000 0.938 62 K CB 0.103 32.659 32.500 0.093 0.000 0.718 62 K HN 0.925 nan 8.250 nan 0.000 0.442 63 N N -2.873 115.924 118.700 0.161 0.000 2.972 63 N HA 0.187 4.927 4.740 0.001 0.000 0.262 63 N C -0.167 175.446 175.510 0.171 0.000 1.478 63 N CA -0.902 52.229 53.050 0.136 0.000 0.841 63 N CB 0.652 39.203 38.487 0.105 0.000 1.512 63 N HN -0.256 nan 8.380 nan 0.000 0.548 64 R N -0.583 120.004 120.500 0.146 0.000 2.096 64 R HA -0.011 4.330 4.340 0.001 0.000 0.235 64 R C 1.395 177.782 176.300 0.146 0.000 1.127 64 R CA 1.335 57.542 56.100 0.179 0.000 0.968 64 R CB -0.640 29.740 30.300 0.134 0.000 0.861 64 R HN 0.388 nan 8.270 nan 0.000 0.440 65 V N 1.339 121.320 119.914 0.110 0.000 2.343 65 V HA -0.235 3.886 4.120 0.001 0.000 0.247 65 V C 2.098 178.229 176.094 0.062 0.000 1.051 65 V CA 1.792 64.144 62.300 0.087 0.000 1.036 65 V CB -0.377 31.499 31.823 0.089 0.000 0.654 65 V HN 0.353 nan 8.190 nan 0.000 0.451 66 E N -0.694 119.561 120.200 0.093 0.000 2.047 66 E HA -0.217 4.133 4.350 0.001 0.000 0.191 66 E C 2.086 178.605 176.600 -0.136 0.000 0.987 66 E CA 1.491 57.946 56.400 0.091 0.000 0.799 66 E CB -0.231 29.616 29.700 0.245 0.000 0.752 66 E HN 0.613 nan 8.360 nan 0.000 0.449 67 F N 2.930 122.646 119.950 -0.391 0.000 2.069 67 F HA -0.218 4.309 4.527 0.001 0.000 0.298 67 F C 1.624 177.162 175.800 -0.437 0.000 1.113 67 F CA 1.771 59.317 58.000 -0.757 0.000 1.214 67 F CB -0.309 38.485 39.000 -0.343 0.000 0.978 67 F HN -0.110 nan 8.300 nan 0.000 0.474 68 D N -0.178 119.896 120.400 -0.544 0.000 2.144 68 D HA -0.145 4.495 4.640 0.001 0.000 0.199 68 D C 2.479 178.616 176.300 -0.272 0.000 0.984 68 D CA 1.524 55.150 54.000 -0.625 0.000 0.834 68 D CB -0.570 40.015 40.800 -0.357 0.000 0.955 68 D HN 0.296 nan 8.370 nan 0.000 0.465 69 S N 0.295 115.924 115.700 -0.119 0.000 2.382 69 S HA -0.109 4.361 4.470 0.001 0.000 0.228 69 S C 2.068 176.644 174.600 -0.041 0.000 1.027 69 S CA 0.999 59.200 58.200 0.003 0.000 0.991 69 S CB -0.120 63.101 63.200 0.036 0.000 0.823 69 S HN 0.386 nan 8.310 nan 0.000 0.469 70 A N 1.327 124.039 122.820 -0.180 0.000 1.930 70 A HA 0.024 4.344 4.320 0.001 0.000 0.217 70 A C 2.008 179.511 177.584 -0.134 0.000 1.175 70 A CA 0.913 52.877 52.037 -0.123 0.000 0.627 70 A CB -0.594 18.298 19.000 -0.180 0.000 0.815 70 A HN 0.489 nan 8.150 nan 0.000 0.443 71 I N -0.384 120.000 120.570 -0.310 0.000 2.179 71 I HA -0.247 3.923 4.170 0.001 0.000 0.242 71 I C 2.272 178.380 176.117 -0.015 0.000 1.088 71 I CA 1.943 63.081 61.300 -0.269 0.000 1.357 71 I CB -0.476 37.175 38.000 -0.581 0.000 1.051 71 I HN 0.320 nan 8.210 nan 0.000 0.409 72 D N 1.016 121.506 120.400 0.150 0.000 2.144 72 D HA -0.172 4.469 4.640 0.001 0.000 0.199 72 D C 2.322 178.735 176.300 0.188 0.000 0.984 72 D CA 0.982 55.164 54.000 0.304 0.000 0.834 72 D CB 0.010 41.036 40.800 0.377 0.000 0.955 72 D HN 0.191 nan 8.370 nan 0.000 0.465 73 L N -0.245 121.050 121.223 0.119 0.000 1.990 73 L HA -0.214 4.126 4.340 0.001 0.000 0.213 73 L C 2.367 179.313 176.870 0.127 0.000 1.072 73 L CA 1.143 56.047 54.840 0.107 0.000 0.755 73 L CB -0.370 41.741 42.059 0.087 0.000 0.889 73 L HN 0.093 nan 8.230 nan 0.000 0.432 74 V N 0.080 120.063 119.914 0.115 0.000 2.295 74 V HA -0.315 3.806 4.120 0.001 0.000 0.246 74 V C 2.438 178.654 176.094 0.203 0.000 1.049 74 V CA 1.641 64.035 62.300 0.157 0.000 1.024 74 V CB -0.427 31.440 31.823 0.073 0.000 0.648 74 V HN 0.376 nan 8.190 nan 0.000 0.447 75 L N -0.337 120.963 121.223 0.127 0.000 2.043 75 L HA -0.206 4.135 4.340 0.001 0.000 0.212 75 L C 2.763 179.785 176.870 0.253 0.000 1.075 75 L CA 1.549 56.482 54.840 0.154 0.000 0.752 75 L CB -0.721 41.406 42.059 0.114 0.000 0.891 75 L HN 0.354 nan 8.230 nan 0.000 0.432 76 E N 0.177 120.513 120.200 0.228 0.000 2.072 76 E HA -0.249 4.102 4.350 0.001 0.000 0.191 76 E C 1.989 178.668 176.600 0.133 0.000 0.985 76 E CA 1.433 57.933 56.400 0.167 0.000 0.801 76 E CB -0.153 29.617 29.700 0.116 0.000 0.750 76 E HN 0.622 nan 8.360 nan 0.000 0.452 77 E N -0.043 120.244 120.200 0.145 0.000 2.118 77 E HA -0.182 4.168 4.350 0.001 0.000 0.195 77 E C 1.240 177.833 176.600 -0.012 0.000 0.992 77 E CA 1.007 57.450 56.400 0.072 0.000 0.804 77 E CB -0.237 29.523 29.700 0.099 0.000 0.741 77 E HN 0.147 nan 8.360 nan 0.000 0.458 78 F N 0.945 120.914 119.950 0.031 0.000 2.732 78 F HA 0.267 4.794 4.527 0.001 0.000 0.303 78 F C 0.450 176.269 175.800 0.032 0.000 1.110 78 F CA 0.294 58.307 58.000 0.022 0.000 1.355 78 F CB 0.438 39.443 39.000 0.007 0.000 1.081 78 F HN -0.178 nan 8.300 nan 0.000 0.565 79 S N 1.286 117.082 115.700 0.159 0.000 3.559 79 S HA -0.172 4.298 4.470 0.001 0.000 0.369 79 S C 0.255 174.948 174.600 0.156 0.000 0.987 79 S CA -0.094 58.179 58.200 0.121 0.000 1.187 79 S CB -1.680 61.556 63.200 0.060 0.000 0.914 79 S HN 0.107 nan 8.310 nan 0.000 0.480 80 I N 1.773 122.474 120.570 0.218 0.000 2.529 80 I HA 0.148 4.319 4.170 0.001 0.000 0.284 80 I C 1.405 177.707 176.117 0.309 0.000 1.082 80 I CA 0.101 61.526 61.300 0.210 0.000 1.406 80 I CB 0.816 38.888 38.000 0.120 0.000 1.405 80 I HN 0.216 nan 8.210 nan 0.000 0.548 81 D N 5.281 125.812 120.400 0.219 0.000 2.394 81 D HA 0.271 4.911 4.640 0.001 0.000 0.226 81 D C 0.449 176.937 176.300 0.314 0.000 0.990 81 D CA 0.999 55.134 54.000 0.225 0.000 0.902 81 D CB 1.274 42.139 40.800 0.109 0.000 1.038 81 D HN 0.337 nan 8.370 nan 0.000 0.499 82 I N 0.937 121.618 120.570 0.185 0.000 2.619 82 I HA 0.204 4.374 4.170 0.001 0.000 0.292 82 I C -1.014 175.069 176.117 -0.056 0.000 1.100 82 I CA -0.846 60.524 61.300 0.116 0.000 1.043 82 I CB 3.332 41.375 38.000 0.072 0.000 1.239 82 I HN -0.387 nan 8.210 nan 0.000 0.420 83 V N 4.308 124.149 119.914 -0.122 0.000 2.459 83 V HA 0.417 4.538 4.120 0.001 0.000 0.295 83 V C -0.550 175.478 176.094 -0.110 0.000 1.029 83 V CA -0.526 61.630 62.300 -0.239 0.000 0.874 83 V CB 1.666 33.219 31.823 -0.451 0.000 0.985 83 V HN 0.780 nan 8.190 nan 0.000 0.438 84 C N 5.692 124.917 119.300 -0.125 0.000 2.351 84 C HA 0.608 5.069 4.460 0.001 0.000 0.326 84 C C 0.036 175.026 174.990 -0.000 0.000 1.272 84 C CA -0.890 58.113 59.018 -0.024 0.000 1.650 84 C CB 0.757 28.377 27.740 -0.199 0.000 2.257 84 C HN 0.722 nan 8.230 nan 0.000 0.505 85 L N 3.347 124.657 121.223 0.144 0.000 2.257 85 L HA 0.564 4.905 4.340 0.001 0.000 0.290 85 L C 0.426 177.483 176.870 0.313 0.000 1.044 85 L CA 0.015 54.944 54.840 0.149 0.000 0.810 85 L CB 0.726 42.878 42.059 0.155 0.000 1.193 85 L HN 0.826 nan 8.230 nan 0.000 0.425 86 A N 2.598 125.572 122.820 0.257 0.000 2.664 86 A HA 0.586 4.907 4.320 0.001 0.000 0.338 86 A C 0.904 178.616 177.584 0.213 0.000 1.280 86 A CA 0.071 52.290 52.037 0.304 0.000 0.809 86 A CB 0.532 19.653 19.000 0.202 0.000 1.114 86 A HN 1.006 nan 8.150 nan 0.000 0.479 87 G N 0.739 109.651 108.800 0.187 0.000 2.179 87 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 87 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 87 G C -0.001 174.993 174.900 0.157 0.000 1.010 87 G CA 0.472 45.653 45.100 0.135 0.000 0.736 87 G HN 1.205 nan 8.290 nan 0.000 0.513 88 F N 0.690 120.662 119.950 0.036 0.000 2.504 88 F HA 0.603 5.130 4.527 0.001 0.000 0.369 88 F C 1.178 176.981 175.800 0.005 0.000 1.082 88 F CA -0.859 57.150 58.000 0.015 0.000 1.216 88 F CB 0.593 39.599 39.000 0.010 0.000 1.108 88 F HN 0.038 nan 8.300 nan 0.000 0.554 89 M N 5.529 124.770 119.600 -0.599 0.000 2.405 89 M HA 0.230 4.710 4.480 0.001 0.000 0.292 89 M C -0.264 175.709 176.300 -0.544 0.000 1.111 89 M CA 0.105 55.156 55.300 -0.414 0.000 0.979 89 M CB -0.214 32.231 32.600 -0.259 0.000 1.426 89 M HN 0.319 nan 8.290 nan 0.000 0.509 90 R N 1.113 121.042 120.500 -0.951 0.000 2.265 90 R HA 0.520 4.861 4.340 0.001 0.000 0.319 90 R C -0.274 175.893 176.300 -0.222 0.000 1.006 90 R CA -0.553 55.190 56.100 -0.595 0.000 0.880 90 R CB 0.812 30.762 30.300 -0.583 0.000 1.077 90 R HN 0.241 nan 8.270 nan 0.000 0.454 91 I N 4.503 125.018 120.570 -0.092 0.000 2.598 91 I HA -0.000 4.170 4.170 0.001 0.000 0.284 91 I C 0.547 176.712 176.117 0.081 0.000 1.140 91 I CA 0.120 61.433 61.300 0.023 0.000 1.420 91 I CB 0.302 38.311 38.000 0.015 0.000 1.387 91 I HN 0.222 nan 8.210 nan 0.000 0.553 92 L N 5.988 127.285 121.223 0.123 0.000 2.357 92 L HA 0.293 4.634 4.340 0.001 0.000 0.273 92 L C 0.709 177.654 176.870 0.125 0.000 1.080 92 L CA -0.375 54.528 54.840 0.105 0.000 0.803 92 L CB 1.292 43.410 42.059 0.099 0.000 1.174 92 L HN 0.696 nan 8.230 nan 0.000 0.443 93 S N 0.793 116.566 115.700 0.122 0.000 2.585 93 S HA 0.185 4.655 4.470 0.001 0.000 0.273 93 S C 1.293 175.996 174.600 0.172 0.000 1.339 93 S CA -0.254 58.027 58.200 0.135 0.000 1.028 93 S CB 1.328 64.602 63.200 0.124 0.000 0.906 93 S HN 0.810 nan 8.310 nan 0.000 0.528 94 G N 2.327 111.204 108.800 0.129 0.000 2.599 94 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 94 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 94 G C -1.024 173.952 174.900 0.127 0.000 1.193 94 G CA 1.270 46.438 45.100 0.114 0.000 0.778 94 G HN 0.690 nan 8.290 nan 0.000 0.589 95 P HA -0.055 nan 4.420 nan 0.000 0.216 95 P C 1.618 179.007 177.300 0.150 0.000 1.153 95 P CA 0.687 63.851 63.100 0.107 0.000 0.848 95 P CB -0.130 31.628 31.700 0.096 0.000 0.787 96 F N 0.364 120.368 119.950 0.090 0.000 2.075 96 F HA -0.211 4.317 4.527 0.001 0.000 0.297 96 F C 2.072 178.004 175.800 0.221 0.000 1.113 96 F CA 1.443 59.541 58.000 0.163 0.000 1.218 96 F CB -0.921 38.144 39.000 0.109 0.000 0.984 96 F HN -0.322 nan 8.300 nan 0.000 0.472 97 V N 0.416 120.565 119.914 0.392 0.000 2.282 97 V HA -0.383 3.738 4.120 0.001 0.000 0.249 97 V C 2.363 178.533 176.094 0.126 0.000 1.057 97 V CA 2.415 64.880 62.300 0.275 0.000 1.032 97 V CB -0.856 31.108 31.823 0.235 0.000 0.645 97 V HN 0.438 nan 8.190 nan 0.000 0.447 98 Q N -0.499 119.345 119.800 0.074 0.000 2.050 98 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 98 Q C 2.425 178.374 176.000 -0.085 0.000 0.980 98 Q CA 1.979 57.782 55.803 0.000 0.000 0.840 98 Q CB -0.226 28.512 28.738 -0.000 0.000 0.898 98 Q HN 0.592 nan 8.270 nan 0.000 0.424 99 K N -0.231 120.080 120.400 -0.149 0.000 2.063 99 K HA -0.179 4.142 4.320 0.001 0.000 0.208 99 K C 0.908 177.187 176.600 -0.536 0.000 1.048 99 K CA 1.309 57.380 56.287 -0.360 0.000 0.928 99 K CB -0.035 32.196 32.500 -0.448 0.000 0.713 99 K HN 0.238 nan 8.250 nan 0.000 0.442 100 W N 1.848 122.974 121.300 -0.290 0.000 3.388 100 W HA 0.181 4.841 4.660 0.001 0.000 0.324 100 W C 0.020 176.464 176.519 -0.125 0.000 1.250 100 W CA -0.645 56.552 57.345 -0.246 0.000 1.809 100 W CB -0.192 29.046 29.460 -0.370 0.000 1.083 100 W HN 0.081 nan 8.180 nan 0.000 0.685 101 N N 1.019 119.718 118.700 -0.002 0.000 2.365 101 N HA 0.041 4.782 4.740 0.001 0.000 0.265 101 N C 1.325 176.765 175.510 -0.116 0.000 1.288 101 N CA 1.485 54.512 53.050 -0.038 0.000 0.869 101 N CB 0.409 38.850 38.487 -0.077 0.000 1.071 101 N HN 0.377 nan 8.380 nan 0.000 0.480 102 G N 3.225 111.889 108.800 -0.228 0.000 2.179 102 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 102 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 102 G C 0.609 175.484 174.900 -0.042 0.000 0.977 102 G CA 0.140 44.954 45.100 -0.477 0.000 0.641 102 G HN 0.636 nan 8.290 nan 0.000 0.533 103 K N -0.967 119.534 120.400 0.170 0.000 2.501 103 K HA 0.416 4.736 4.320 0.001 0.000 0.204 103 K C 0.330 177.128 176.600 0.330 0.000 1.067 103 K CA 0.028 56.491 56.287 0.294 0.000 1.060 103 K CB 0.838 33.534 32.500 0.327 0.000 0.873 103 K HN 0.564 nan 8.250 nan 0.000 0.540 104 M N 1.886 121.692 119.600 0.343 0.000 2.263 104 M HA 0.401 4.882 4.480 0.001 0.000 0.295 104 M C -1.761 174.661 176.300 0.203 0.000 1.028 104 M CA -0.620 54.807 55.300 0.212 0.000 0.921 104 M CB 1.243 33.950 32.600 0.179 0.000 1.601 104 M HN -0.132 nan 8.290 nan 0.000 0.440 105 L N 2.845 124.118 121.223 0.083 0.000 2.334 105 L HA 0.700 5.040 4.340 0.001 0.000 0.273 105 L C -0.846 176.003 176.870 -0.036 0.000 1.013 105 L CA -1.012 53.809 54.840 -0.032 0.000 0.816 105 L CB 1.848 43.905 42.059 -0.004 0.000 1.278 105 L HN 0.721 nan 8.230 nan 0.000 0.431 106 N N 1.049 119.557 118.700 -0.320 0.000 2.240 106 N HA 0.592 5.332 4.740 0.001 0.000 0.302 106 N C -1.536 173.623 175.510 -0.584 0.000 1.106 106 N CA -0.537 52.301 53.050 -0.353 0.000 0.778 106 N CB 2.378 40.627 38.487 -0.396 0.000 1.431 106 N HN 0.634 nan 8.380 nan 0.000 0.479 107 I N 1.670 121.880 120.570 -0.600 0.000 2.412 107 I HA 0.414 4.584 4.170 0.001 0.000 0.296 107 I C -1.128 174.918 176.117 -0.118 0.000 0.987 107 I CA -0.368 60.590 61.300 -0.571 0.000 1.180 107 I CB 0.852 38.255 38.000 -0.995 0.000 1.340 107 I HN 0.740 nan 8.210 nan 0.000 0.455 108 H N 7.680 126.690 119.070 -0.101 0.000 2.667 108 H HA 0.561 5.118 4.556 0.001 0.000 0.353 108 H C -2.558 172.745 175.328 -0.041 0.000 1.072 108 H CA -2.138 53.899 56.048 -0.018 0.000 1.214 108 H CB 2.334 32.140 29.762 0.072 0.000 1.600 108 H HN 0.291 nan 8.280 nan 0.000 0.527 109 P HA 0.134 nan 4.420 nan 0.000 0.214 109 P C -1.122 175.982 177.300 -0.326 0.000 1.807 109 P CA -0.046 62.839 63.100 -0.358 0.000 0.921 109 P CB -0.227 31.214 31.700 -0.431 0.000 1.835 110 S N -0.163 115.484 115.700 -0.087 0.000 2.656 110 S HA 0.475 4.946 4.470 0.001 0.000 0.273 110 S C -0.723 173.977 174.600 0.167 0.000 1.168 110 S CA -0.934 57.350 58.200 0.140 0.000 0.817 110 S CB 0.837 64.231 63.200 0.322 0.000 1.146 110 S HN -0.007 nan 8.310 nan 0.000 0.475 111 L N 2.183 123.486 121.223 0.133 0.000 2.375 111 L HA 0.345 4.686 4.340 0.001 0.000 0.276 111 L C -0.271 176.607 176.870 0.013 0.000 1.162 111 L CA -0.500 54.378 54.840 0.064 0.000 0.991 111 L CB -0.259 41.823 42.059 0.038 0.000 1.315 111 L HN 0.532 nan 8.230 nan 0.000 0.431 112 L N 5.138 126.373 121.223 0.020 0.000 2.529 112 L HA 0.012 4.353 4.340 0.001 0.000 0.287 112 L C -0.877 175.945 176.870 -0.079 0.000 1.241 112 L CA -0.855 53.944 54.840 -0.069 0.000 0.857 112 L CB 0.316 42.294 42.059 -0.135 0.000 1.113 112 L HN 0.407 nan 8.230 nan 0.000 0.504 113 P HA 0.043 nan 4.420 nan 0.000 0.257 113 P C 0.147 177.338 177.300 -0.182 0.000 1.281 113 P CA -0.000 63.016 63.100 -0.140 0.000 0.826 113 P CB 0.415 32.045 31.700 -0.116 0.000 1.237 114 S N 0.928 116.477 115.700 -0.252 0.000 2.562 114 S HA 0.201 4.671 4.470 0.001 0.000 0.281 114 S C 0.039 174.448 174.600 -0.319 0.000 1.333 114 S CA 0.042 57.928 58.200 -0.523 0.000 1.052 114 S CB -0.639 62.028 63.200 -0.889 0.000 0.884 114 S HN 0.140 nan 8.310 nan 0.000 0.506 115 F N -0.319 119.645 119.950 0.023 0.000 2.983 115 F HA -0.184 4.343 4.527 0.001 0.000 0.288 115 F C 0.583 176.455 175.800 0.119 0.000 0.980 115 F CA -0.105 57.928 58.000 0.054 0.000 0.965 115 F CB -2.168 36.860 39.000 0.046 0.000 0.967 115 F HN 0.476 nan 8.300 nan 0.000 0.800 116 K N 0.671 121.144 120.400 0.122 0.000 2.380 116 K HA 0.479 4.800 4.320 0.001 0.000 0.267 116 K C 1.029 177.697 176.600 0.113 0.000 0.990 116 K CA 0.514 56.797 56.287 -0.007 0.000 0.946 116 K CB 0.536 32.984 32.500 -0.087 0.000 0.937 116 K HN 0.721 nan 8.250 nan 0.000 0.491 117 G N 0.108 108.985 108.800 0.129 0.000 2.603 117 G HA2 -0.229 3.731 3.960 0.001 0.000 0.686 117 G HA3 -0.229 3.731 3.960 0.001 0.000 0.686 117 G C 0.320 175.320 174.900 0.167 0.000 1.286 117 G CA -0.194 44.979 45.100 0.122 0.000 0.871 117 G HN 0.571 nan 8.290 nan 0.000 0.568 118 S N -0.748 114.995 115.700 0.071 0.000 2.603 118 S HA 0.052 4.522 4.470 0.001 0.000 0.220 118 S C 1.055 175.641 174.600 -0.023 0.000 0.967 118 S CA 1.172 59.388 58.200 0.025 0.000 0.920 118 S CB -0.155 63.046 63.200 0.002 0.000 0.773 118 S HN 1.600 nan 8.310 nan 0.000 0.529 119 N N 0.900 119.588 118.700 -0.020 0.000 2.535 119 N HA 0.462 5.203 4.740 0.001 0.000 0.294 119 N C 0.787 176.235 175.510 -0.104 0.000 1.408 119 N CA 0.097 53.115 53.050 -0.052 0.000 0.927 119 N CB 0.227 38.697 38.487 -0.028 0.000 1.276 119 N HN 0.244 nan 8.380 nan 0.000 0.505 120 A N 0.564 123.277 122.820 -0.179 0.000 1.940 120 A HA -0.205 4.116 4.320 0.001 0.000 0.219 120 A C 1.705 179.085 177.584 -0.341 0.000 1.176 120 A CA 1.178 53.081 52.037 -0.222 0.000 0.631 120 A CB -0.763 18.063 19.000 -0.290 0.000 0.814 120 A HN 0.454 nan 8.150 nan 0.000 0.446 121 H N -0.763 118.205 119.070 -0.171 0.000 2.353 121 H HA -0.107 4.450 4.556 0.001 0.000 0.300 121 H C 2.050 177.252 175.328 -0.210 0.000 1.090 121 H CA 1.603 57.543 56.048 -0.181 0.000 1.327 121 H CB -0.383 29.306 29.762 -0.122 0.000 1.383 121 H HN 0.780 nan 8.280 nan 0.000 0.508 122 E N 1.011 121.177 120.200 -0.056 0.000 2.077 122 E HA -0.182 4.169 4.350 0.001 0.000 0.193 122 E C 2.012 178.506 176.600 -0.176 0.000 0.989 122 E CA 0.886 57.234 56.400 -0.088 0.000 0.800 122 E CB 0.179 29.847 29.700 -0.054 0.000 0.746 122 E HN 0.522 nan 8.360 nan 0.000 0.452 123 Q N -0.157 119.480 119.800 -0.271 0.000 2.084 123 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 123 Q C 2.234 177.787 176.000 -0.744 0.000 0.978 123 Q CA 1.280 56.848 55.803 -0.392 0.000 0.844 123 Q CB -0.151 28.375 28.738 -0.354 0.000 0.898 123 Q HN 0.327 nan 8.270 nan 0.000 0.426 124 A N 0.825 123.019 122.820 -1.044 0.000 1.877 124 A HA -0.182 4.138 4.320 0.001 0.000 0.216 124 A C 1.986 179.373 177.584 -0.328 0.000 1.186 124 A CA 1.173 52.654 52.037 -0.926 0.000 0.620 124 A CB -0.483 18.200 19.000 -0.528 0.000 0.822 124 A HN 0.222 nan 8.150 nan 0.000 0.443 125 L N 0.093 121.183 121.223 -0.222 0.000 2.056 125 L HA -0.128 4.212 4.340 0.001 0.000 0.207 125 L C 2.384 179.204 176.870 -0.085 0.000 1.078 125 L CA 1.993 56.767 54.840 -0.110 0.000 0.749 125 L CB -1.543 40.467 42.059 -0.082 0.000 0.901 125 L HN 0.526 nan 8.230 nan 0.000 0.433 126 E N -1.236 118.903 120.200 -0.101 0.000 2.110 126 E HA -0.168 4.182 4.350 0.001 0.000 0.193 126 E C 1.894 178.480 176.600 -0.024 0.000 0.988 126 E CA 1.580 57.947 56.400 -0.055 0.000 0.804 126 E CB -0.122 29.547 29.700 -0.051 0.000 0.745 126 E HN 0.431 nan 8.360 nan 0.000 0.458 127 T N -0.674 113.863 114.554 -0.029 0.000 2.951 127 T HA 0.017 4.368 4.350 0.001 0.000 0.268 127 T C 1.341 176.078 174.700 0.061 0.000 1.073 127 T CA 0.935 63.074 62.100 0.065 0.000 1.134 127 T CB -0.013 68.983 68.868 0.214 0.000 0.884 127 T HN 0.468 nan 8.240 nan 0.000 0.479 128 G N 1.811 110.626 108.800 0.025 0.000 2.147 128 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 128 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 128 G C 0.321 175.252 174.900 0.052 0.000 1.005 128 G CA 0.071 45.188 45.100 0.027 0.000 0.713 128 G HN 0.939 nan 8.290 nan 0.000 0.515 129 V N -1.405 118.562 119.914 0.088 0.000 2.901 129 V HA 0.611 4.731 4.120 0.001 0.000 0.307 129 V C 1.473 177.605 176.094 0.064 0.000 1.084 129 V CA 1.378 63.742 62.300 0.108 0.000 1.184 129 V CB 1.080 33.026 31.823 0.204 0.000 0.941 129 V HN 1.123 nan 8.190 nan 0.000 0.493 130 T N 0.041 114.628 114.554 0.055 0.000 3.040 130 T HA 0.322 4.673 4.350 0.001 0.000 0.250 130 T C 0.292 175.017 174.700 0.042 0.000 1.058 130 T CA 0.209 62.331 62.100 0.038 0.000 0.988 130 T CB 0.070 68.954 68.868 0.027 0.000 0.993 130 T HN 0.681 nan 8.240 nan 0.000 0.519 131 V N 1.238 121.189 119.914 0.062 0.000 2.525 131 V HA 0.635 4.756 4.120 0.001 0.000 0.299 131 V C 0.008 176.163 176.094 0.102 0.000 1.034 131 V CA -0.632 61.706 62.300 0.063 0.000 0.863 131 V CB 1.557 33.409 31.823 0.048 0.000 0.999 131 V HN 0.439 nan 8.190 nan 0.000 0.423 132 T N 2.656 117.271 114.554 0.102 0.000 2.619 132 T HA 0.971 5.322 4.350 0.001 0.000 0.244 132 T C 0.091 174.852 174.700 0.101 0.000 0.893 132 T CA 0.266 62.452 62.100 0.142 0.000 1.093 132 T CB 1.770 70.739 68.868 0.167 0.000 1.567 132 T HN 1.275 nan 8.240 nan 0.000 0.549 133 G N -0.600 108.263 108.800 0.105 0.000 2.367 133 G HA2 0.417 4.377 3.960 0.001 0.000 0.272 133 G HA3 0.417 4.377 3.960 0.001 0.000 0.272 133 G C -1.023 173.915 174.900 0.064 0.000 1.271 133 G CA 0.057 45.201 45.100 0.073 0.000 0.893 133 G HN 1.495 nan 8.290 nan 0.000 0.485 134 C N -1.807 117.521 119.300 0.047 0.000 2.994 134 C HA 0.974 5.434 4.460 0.001 0.000 0.304 134 C C -0.221 174.794 174.990 0.041 0.000 1.273 134 C CA -0.662 58.374 59.018 0.030 0.000 1.537 134 C CB 1.196 28.936 27.740 -0.000 0.000 2.001 134 C HN 1.035 nan 8.230 nan 0.000 0.471 135 T N 1.460 116.047 114.554 0.055 0.000 2.881 135 T HA 0.587 4.937 4.350 0.001 0.000 0.290 135 T C -0.651 174.060 174.700 0.018 0.000 1.000 135 T CA -0.325 61.814 62.100 0.065 0.000 0.978 135 T CB 1.598 70.537 68.868 0.118 0.000 0.997 135 T HN 0.740 nan 8.240 nan 0.000 0.443 136 V N 4.736 124.621 119.914 -0.049 0.000 2.407 136 V HA 0.561 4.681 4.120 0.001 0.000 0.278 136 V C -0.202 175.850 176.094 -0.071 0.000 1.037 136 V CA -0.657 61.539 62.300 -0.172 0.000 0.900 136 V CB 0.505 32.199 31.823 -0.215 0.000 0.983 136 V HN 1.078 nan 8.190 nan 0.000 0.459 137 H N 2.093 121.066 119.070 -0.162 0.000 2.928 137 H HA 0.702 5.259 4.556 0.001 0.000 0.371 137 H C -1.147 174.105 175.328 -0.127 0.000 1.186 137 H CA -1.096 54.880 56.048 -0.120 0.000 1.134 137 H CB 0.935 30.679 29.762 -0.031 0.000 1.824 137 H HN 0.316 nan 8.280 nan 0.000 0.554 138 F N 1.123 121.126 119.950 0.087 0.000 2.506 138 F HA 0.202 4.729 4.527 0.001 0.000 0.351 138 F C 0.370 176.250 175.800 0.132 0.000 1.136 138 F CA -0.242 57.792 58.000 0.058 0.000 1.298 138 F CB 0.698 39.742 39.000 0.073 0.000 1.145 138 F HN 0.346 nan 8.300 nan 0.000 0.593 139 V N 3.768 123.858 119.914 0.293 0.000 2.455 139 V HA 0.525 4.645 4.120 0.001 0.000 0.273 139 V C 0.396 176.639 176.094 0.250 0.000 1.045 139 V CA -0.445 62.008 62.300 0.256 0.000 0.976 139 V CB 0.388 32.328 31.823 0.195 0.000 0.993 139 V HN 0.889 nan 8.190 nan 0.000 0.475 140 A N 3.468 126.423 122.820 0.226 0.000 2.346 140 A HA 0.588 4.908 4.320 0.001 0.000 0.313 140 A C 1.041 178.704 177.584 0.131 0.000 1.140 140 A CA -0.454 51.674 52.037 0.152 0.000 0.826 140 A CB 0.979 20.049 19.000 0.117 0.000 1.332 140 A HN 0.828 nan 8.150 nan 0.000 0.457 141 E N 0.185 120.446 120.200 0.101 0.000 2.070 141 E HA -0.177 4.174 4.350 0.001 0.000 0.197 141 E C -0.344 176.301 176.600 0.074 0.000 1.004 141 E CA 1.331 57.785 56.400 0.091 0.000 0.805 141 E CB -0.015 29.726 29.700 0.069 0.000 0.744 141 E HN 0.695 nan 8.360 nan 0.000 0.451 142 D N 1.232 121.663 120.400 0.053 0.000 2.371 142 D HA -0.000 4.640 4.640 0.001 0.000 0.256 142 D C -0.391 175.923 176.300 0.024 0.000 1.193 142 D CA 0.002 54.019 54.000 0.029 0.000 0.881 142 D CB 1.530 42.334 40.800 0.008 0.000 1.143 142 D HN 0.007 nan 8.370 nan 0.000 0.473 143 V N 3.921 123.847 119.914 0.019 0.000 2.644 143 V HA -0.143 3.978 4.120 0.001 0.000 0.305 143 V C 0.205 176.260 176.094 -0.065 0.000 1.053 143 V CA 0.275 62.584 62.300 0.015 0.000 1.186 143 V CB 0.091 31.922 31.823 0.014 0.000 0.895 143 V HN 0.653 nan 8.190 nan 0.000 0.490 144 D N 3.555 123.897 120.400 -0.097 0.000 2.811 144 D HA -0.222 4.419 4.640 0.001 0.000 0.231 144 D C 0.567 176.597 176.300 -0.450 0.000 1.157 144 D CA 1.323 55.084 54.000 -0.397 0.000 0.716 144 D CB -1.208 39.309 40.800 -0.472 0.000 1.077 144 D HN 1.076 nan 8.370 nan 0.000 0.428 145 A N -0.866 121.782 122.820 -0.288 0.000 2.628 145 A HA 0.544 4.865 4.320 0.001 0.000 0.267 145 A C 1.247 178.781 177.584 -0.084 0.000 1.159 145 A CA 0.507 52.437 52.037 -0.178 0.000 0.972 145 A CB 0.612 19.558 19.000 -0.089 0.000 1.211 145 A HN 0.308 nan 8.150 nan 0.000 0.576 146 G N -0.393 108.394 108.800 -0.021 0.000 2.634 146 G HA2 0.416 4.376 3.960 0.001 0.000 0.255 146 G HA3 0.416 4.376 3.960 0.001 0.000 0.255 146 G C -0.178 174.825 174.900 0.172 0.000 1.205 146 G CA -0.288 44.915 45.100 0.172 0.000 0.884 146 G HN 0.202 nan 8.290 nan 0.000 0.549 147 Q N -0.549 119.401 119.800 0.250 0.000 2.330 147 Q HA 0.116 4.456 4.340 0.001 0.000 0.279 147 Q C 0.333 176.488 176.000 0.258 0.000 1.024 147 Q CA 0.384 56.335 55.803 0.246 0.000 0.900 147 Q CB 1.304 30.214 28.738 0.286 0.000 1.221 147 Q HN 0.369 nan 8.270 nan 0.000 0.396 148 I N 3.635 124.306 120.570 0.169 0.000 2.395 148 I HA 0.036 4.207 4.170 0.001 0.000 0.289 148 I C 1.290 177.480 176.117 0.122 0.000 1.023 148 I CA -0.011 61.365 61.300 0.128 0.000 1.350 148 I CB 0.628 38.680 38.000 0.088 0.000 1.409 148 I HN 0.579 nan 8.210 nan 0.000 0.507 149 I N 5.870 126.464 120.570 0.039 0.000 2.681 149 I HA 0.157 4.328 4.170 0.001 0.000 0.247 149 I C 0.271 176.459 176.117 0.118 0.000 1.091 149 I CA 0.628 61.936 61.300 0.013 0.000 1.442 149 I CB 0.216 38.088 38.000 -0.213 0.000 1.219 149 I HN 0.333 nan 8.210 nan 0.000 0.451 150 L N 0.056 121.322 121.223 0.072 0.000 2.415 150 L HA 0.505 4.845 4.340 0.001 0.000 0.256 150 L C -1.273 175.636 176.870 0.065 0.000 1.010 150 L CA -0.622 54.280 54.840 0.102 0.000 0.826 150 L CB 2.425 44.544 42.059 0.100 0.000 1.405 150 L HN 0.110 nan 8.230 nan 0.000 0.410 151 Q N 0.875 120.715 119.800 0.067 0.000 2.456 151 Q HA 0.542 4.882 4.340 0.001 0.000 0.284 151 Q C -1.611 174.418 176.000 0.048 0.000 1.061 151 Q CA -0.833 55.001 55.803 0.051 0.000 0.799 151 Q CB 3.610 32.376 28.738 0.048 0.000 1.445 151 Q HN 0.499 nan 8.270 nan 0.000 0.411 152 E N 0.548 120.773 120.200 0.042 0.000 2.278 152 E HA 0.601 4.952 4.350 0.001 0.000 0.272 152 E C -1.641 174.982 176.600 0.037 0.000 0.890 152 E CA -0.518 55.905 56.400 0.039 0.000 0.770 152 E CB 1.627 31.350 29.700 0.039 0.000 1.212 152 E HN 0.700 nan 8.360 nan 0.000 0.415 153 A N 2.891 125.731 122.820 0.034 0.000 2.371 153 A HA 0.566 4.886 4.320 0.001 0.000 0.257 153 A C -0.656 176.947 177.584 0.032 0.000 1.089 153 A CA -0.341 51.718 52.037 0.036 0.000 0.794 153 A CB 0.902 19.920 19.000 0.030 0.000 1.029 153 A HN 0.369 nan 8.150 nan 0.000 0.488 154 V N 4.149 124.084 119.914 0.036 0.000 2.686 154 V HA 0.432 4.552 4.120 0.001 0.000 0.306 154 V C -2.386 173.725 176.094 0.028 0.000 1.065 154 V CA -1.399 60.916 62.300 0.027 0.000 0.894 154 V CB 2.177 34.015 31.823 0.025 0.000 1.004 154 V HN 0.890 nan 8.190 nan 0.000 0.424 155 P HA 0.211 nan 4.420 nan 0.000 0.271 155 P C -0.701 176.605 177.300 0.010 0.000 1.218 155 P CA -0.003 63.106 63.100 0.015 0.000 0.780 155 P CB 1.242 32.947 31.700 0.008 0.000 0.901 156 V N 4.049 123.971 119.914 0.013 0.000 2.407 156 V HA 0.217 4.337 4.120 0.001 0.000 0.278 156 V C 0.814 176.906 176.094 -0.004 0.000 1.037 156 V CA -0.380 61.921 62.300 0.001 0.000 0.900 156 V CB 0.742 32.570 31.823 0.008 0.000 0.983 156 V HN 0.444 nan 8.190 nan 0.000 0.459 157 K N 4.446 124.837 120.400 -0.014 0.000 2.172 157 K HA 0.487 4.807 4.320 0.001 0.000 0.276 157 K C -0.054 176.538 176.600 -0.015 0.000 1.013 157 K CA -0.704 55.575 56.287 -0.014 0.000 0.913 157 K CB 1.380 33.869 32.500 -0.018 0.000 1.055 157 K HN 0.552 nan 8.250 nan 0.000 0.461 158 R N 0.606 121.100 120.500 -0.010 0.000 2.538 158 R HA -0.020 4.320 4.340 0.001 0.000 0.282 158 R C 0.963 177.254 176.300 -0.015 0.000 1.009 158 R CA 1.093 57.187 56.100 -0.011 0.000 1.063 158 R CB 0.048 30.344 30.300 -0.007 0.000 0.945 158 R HN 1.062 nan 8.270 nan 0.000 0.414 159 G N 2.109 110.898 108.800 -0.017 0.000 2.176 159 G HA2 -0.238 3.723 3.960 0.001 0.000 0.232 159 G HA3 -0.238 3.723 3.960 0.001 0.000 0.232 159 G C -0.089 174.795 174.900 -0.027 0.000 0.986 159 G CA -0.134 44.954 45.100 -0.020 0.000 0.643 159 G HN 0.622 nan 8.290 nan 0.000 0.522 160 D N 1.937 122.318 120.400 -0.032 0.000 2.506 160 D HA 0.416 5.056 4.640 0.001 0.000 0.234 160 D C 1.425 177.696 176.300 -0.048 0.000 1.143 160 D CA 1.478 55.451 54.000 -0.044 0.000 0.871 160 D CB 0.889 41.659 40.800 -0.050 0.000 1.190 160 D HN 0.564 nan 8.370 nan 0.000 0.459 161 T N -1.803 112.717 114.554 -0.057 0.000 2.910 161 T HA 0.317 4.667 4.350 0.001 0.000 0.279 161 T C 1.583 176.234 174.700 -0.081 0.000 0.989 161 T CA -0.923 61.143 62.100 -0.057 0.000 0.968 161 T CB 0.713 69.551 68.868 -0.049 0.000 1.135 161 T HN 0.039 nan 8.240 nan 0.000 0.562 162 V N 1.063 120.934 119.914 -0.073 0.000 2.332 162 V HA -0.152 3.968 4.120 0.001 0.000 0.248 162 V C 3.084 179.088 176.094 -0.150 0.000 1.055 162 V CA 2.412 64.655 62.300 -0.095 0.000 1.038 162 V CB -1.647 30.153 31.823 -0.038 0.000 0.651 162 V HN 1.058 nan 8.190 nan 0.000 0.450 163 A N 0.799 123.559 122.820 -0.100 0.000 1.877 163 A HA -0.251 4.070 4.320 0.001 0.000 0.216 163 A C 2.533 180.044 177.584 -0.122 0.000 1.186 163 A CA 2.786 54.764 52.037 -0.098 0.000 0.620 163 A CB -1.067 17.897 19.000 -0.060 0.000 0.822 163 A HN 0.648 nan 8.150 nan 0.000 0.443 164 T N -2.020 112.469 114.554 -0.107 0.000 2.777 164 T HA -0.103 4.247 4.350 0.001 0.000 0.266 164 T C 1.797 176.411 174.700 -0.143 0.000 1.040 164 T CA 1.410 63.449 62.100 -0.102 0.000 1.141 164 T CB -0.534 68.290 68.868 -0.072 0.000 0.868 164 T HN 0.186 nan 8.240 nan 0.000 0.444 165 L N 2.547 123.659 121.223 -0.184 0.000 2.046 165 L HA -0.032 4.308 4.340 0.001 0.000 0.208 165 L C 2.824 179.440 176.870 -0.423 0.000 1.077 165 L CA 2.297 56.991 54.840 -0.243 0.000 0.747 165 L CB -1.096 40.833 42.059 -0.217 0.000 0.896 165 L HN 0.558 nan 8.230 nan 0.000 0.432 166 S N -1.380 113.949 115.700 -0.618 0.000 2.382 166 S HA -0.234 4.237 4.470 0.001 0.000 0.228 166 S C 1.986 176.431 174.600 -0.258 0.000 1.027 166 S CA 1.182 58.972 58.200 -0.684 0.000 0.991 166 S CB -0.581 62.320 63.200 -0.499 0.000 0.823 166 S HN 0.554 nan 8.310 nan 0.000 0.469 167 E N 1.632 121.721 120.200 -0.185 0.000 2.077 167 E HA -0.069 4.281 4.350 0.001 0.000 0.193 167 E C 2.290 178.818 176.600 -0.120 0.000 0.989 167 E CA 1.221 57.550 56.400 -0.119 0.000 0.800 167 E CB -0.346 29.303 29.700 -0.085 0.000 0.746 167 E HN 0.621 nan 8.360 nan 0.000 0.452 168 R N -0.479 119.951 120.500 -0.117 0.000 2.081 168 R HA -0.094 4.247 4.340 0.001 0.000 0.235 168 R C 2.186 178.439 176.300 -0.077 0.000 1.131 168 R CA 1.468 57.516 56.100 -0.086 0.000 0.960 168 R CB -0.228 30.030 30.300 -0.069 0.000 0.856 168 R HN 0.145 nan 8.270 nan 0.000 0.436 169 V N 1.368 121.239 119.914 -0.071 0.000 2.407 169 V HA -0.247 3.873 4.120 0.001 0.000 0.248 169 V C 2.395 178.455 176.094 -0.055 0.000 1.055 169 V CA 1.865 64.157 62.300 -0.013 0.000 1.049 169 V CB -0.503 31.390 31.823 0.118 0.000 0.662 169 V HN 0.381 nan 8.190 nan 0.000 0.455 170 K N 0.012 120.349 120.400 -0.106 0.000 2.063 170 K HA -0.163 4.158 4.320 0.001 0.000 0.208 170 K C 2.127 178.457 176.600 -0.451 0.000 1.048 170 K CA 1.511 57.673 56.287 -0.208 0.000 0.928 170 K CB -0.201 32.186 32.500 -0.189 0.000 0.713 170 K HN 0.405 nan 8.250 nan 0.000 0.442 171 L N 0.314 121.328 121.223 -0.348 0.000 2.042 171 L HA -0.192 4.149 4.340 0.001 0.000 0.210 171 L C 2.649 179.442 176.870 -0.129 0.000 1.076 171 L CA 1.319 55.981 54.840 -0.296 0.000 0.749 171 L CB -0.694 41.293 42.059 -0.120 0.000 0.893 171 L HN 0.287 nan 8.230 nan 0.000 0.432 172 A N 0.090 122.867 122.820 -0.072 0.000 1.902 172 A HA -0.214 4.106 4.320 0.001 0.000 0.217 172 A C 2.143 179.741 177.584 0.024 0.000 1.181 172 A CA 1.602 53.636 52.037 -0.006 0.000 0.623 172 A CB -0.441 18.561 19.000 0.003 0.000 0.818 172 A HN 0.471 nan 8.150 nan 0.000 0.443 173 E N -0.942 119.257 120.200 -0.001 0.000 2.118 173 E HA -0.230 4.121 4.350 0.001 0.000 0.195 173 E C 1.846 178.577 176.600 0.218 0.000 0.992 173 E CA 1.279 57.722 56.400 0.072 0.000 0.804 173 E CB -0.331 29.403 29.700 0.057 0.000 0.741 173 E HN 0.697 nan 8.360 nan 0.000 0.458 174 H N 0.804 119.930 119.070 0.094 0.000 2.456 174 H HA -0.028 4.528 4.556 0.001 0.000 0.296 174 H C 1.807 177.184 175.328 0.083 0.000 1.079 174 H CA 0.945 57.046 56.048 0.088 0.000 1.322 174 H CB 0.055 29.850 29.762 0.055 0.000 1.388 174 H HN 0.119 nan 8.280 nan 0.000 0.538 175 K N 0.156 120.674 120.400 0.197 0.000 2.029 175 K HA 0.023 4.343 4.320 0.001 0.000 0.205 175 K C 2.225 178.904 176.600 0.131 0.000 1.042 175 K CA 1.312 57.678 56.287 0.133 0.000 0.949 175 K CB 0.007 32.564 32.500 0.096 0.000 0.740 175 K HN 0.310 nan 8.250 nan 0.000 0.442 176 I N -1.743 118.904 120.570 0.129 0.000 2.617 176 I HA -0.088 4.083 4.170 0.001 0.000 0.256 176 I C 2.083 178.310 176.117 0.183 0.000 1.167 176 I CA 0.812 62.184 61.300 0.120 0.000 1.469 176 I CB -0.220 37.827 38.000 0.077 0.000 1.098 176 I HN -0.095 nan 8.210 nan 0.000 0.436 177 F N 3.277 123.246 119.950 0.033 0.000 2.075 177 F HA 0.079 4.606 4.527 0.001 0.000 0.297 177 F C -0.434 175.360 175.800 -0.010 0.000 1.113 177 F CA 0.898 58.903 58.000 0.007 0.000 1.218 177 F CB -2.004 37.010 39.000 0.024 0.000 0.984 177 F HN 0.083 nan 8.300 nan 0.000 0.472 178 P HA -0.094 nan 4.420 nan 0.000 0.217 178 P C 1.577 178.903 177.300 0.044 0.000 1.150 178 P CA 2.186 65.298 63.100 0.019 0.000 0.832 178 P CB -0.331 31.369 31.700 0.000 0.000 0.787 179 A N 0.252 123.120 122.820 0.079 0.000 1.908 179 A HA -0.128 4.192 4.320 0.001 0.000 0.218 179 A C 2.346 179.958 177.584 0.047 0.000 1.181 179 A CA 2.234 54.311 52.037 0.067 0.000 0.627 179 A CB -1.584 17.469 19.000 0.089 0.000 0.818 179 A HN 0.211 nan 8.150 nan 0.000 0.445 180 A N -0.637 122.223 122.820 0.067 0.000 1.898 180 A HA 0.049 4.370 4.320 0.001 0.000 0.216 180 A C 2.109 179.680 177.584 -0.021 0.000 1.181 180 A CA 1.591 53.634 52.037 0.010 0.000 0.620 180 A CB -0.619 18.396 19.000 0.024 0.000 0.819 180 A HN 0.686 nan 8.150 nan 0.000 0.442 181 L N -0.349 120.886 121.223 0.020 0.000 1.989 181 L HA -0.227 4.114 4.340 0.001 0.000 0.211 181 L C 2.384 179.232 176.870 -0.036 0.000 1.071 181 L CA 2.336 57.159 54.840 -0.029 0.000 0.749 181 L CB -0.724 41.280 42.059 -0.091 0.000 0.890 181 L HN 0.357 nan 8.230 nan 0.000 0.431 182 Q N -0.426 119.357 119.800 -0.028 0.000 2.084 182 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 182 Q C 2.408 178.386 176.000 -0.038 0.000 0.978 182 Q CA 1.940 57.728 55.803 -0.024 0.000 0.844 182 Q CB -0.526 28.207 28.738 -0.008 0.000 0.898 182 Q HN 0.566 nan 8.270 nan 0.000 0.426 183 L N -0.355 120.829 121.223 -0.065 0.000 2.046 183 L HA -0.174 4.167 4.340 0.001 0.000 0.208 183 L C 2.396 179.186 176.870 -0.133 0.000 1.077 183 L CA 0.888 55.645 54.840 -0.139 0.000 0.747 183 L CB -0.426 41.480 42.059 -0.254 0.000 0.896 183 L HN 0.037 nan 8.230 nan 0.000 0.432 184 V N -0.391 119.468 119.914 -0.091 0.000 2.379 184 V HA -0.175 3.946 4.120 0.001 0.000 0.245 184 V C 2.665 178.763 176.094 0.006 0.000 1.044 184 V CA 1.542 63.833 62.300 -0.016 0.000 1.036 184 V CB -0.733 31.110 31.823 0.033 0.000 0.664 184 V HN 0.444 nan 8.190 nan 0.000 0.453 185 A N 0.946 123.763 122.820 -0.005 0.000 1.933 185 A HA -0.189 4.131 4.320 0.001 0.000 0.218 185 A C 2.462 180.044 177.584 -0.003 0.000 1.175 185 A CA 2.163 54.201 52.037 0.002 0.000 0.628 185 A CB -0.656 18.340 19.000 -0.007 0.000 0.814 185 A HN 0.677 nan 8.150 nan 0.000 0.444 186 S N -1.979 113.713 115.700 -0.014 0.000 2.522 186 S HA 0.335 4.805 4.470 0.001 0.000 0.227 186 S C 1.489 176.082 174.600 -0.012 0.000 0.986 186 S CA 1.127 59.321 58.200 -0.010 0.000 0.929 186 S CB -0.352 62.842 63.200 -0.010 0.000 0.769 186 S HN 1.946 nan 8.310 nan 0.000 0.529 187 G N 0.334 109.122 108.800 -0.020 0.000 2.143 187 G HA2 -0.286 3.675 3.960 0.001 0.000 0.249 187 G HA3 -0.286 3.675 3.960 0.001 0.000 0.249 187 G C 0.687 175.564 174.900 -0.039 0.000 0.981 187 G CA 0.556 45.644 45.100 -0.021 0.000 0.665 187 G HN 0.500 nan 8.290 nan 0.000 0.528 188 T N -0.734 113.779 114.554 -0.068 0.000 2.821 188 T HA 0.216 4.567 4.350 0.001 0.000 0.267 188 T C 1.055 175.622 174.700 -0.221 0.000 1.046 188 T CA 1.512 63.559 62.100 -0.089 0.000 1.139 188 T CB 0.275 69.091 68.868 -0.087 0.000 0.871 188 T HN 0.381 nan 8.240 nan 0.000 0.454 189 V N 2.306 122.039 119.914 -0.301 0.000 2.540 189 V HA 0.479 4.599 4.120 0.001 0.000 0.302 189 V C -0.782 175.254 176.094 -0.098 0.000 1.035 189 V CA -0.914 61.149 62.300 -0.396 0.000 0.873 189 V CB 1.824 33.249 31.823 -0.663 0.000 0.992 189 V HN 0.456 nan 8.190 nan 0.000 0.428 190 Q N 3.829 123.605 119.800 -0.040 0.000 2.456 190 Q HA 0.744 5.084 4.340 0.001 0.000 0.283 190 Q C -1.384 174.594 176.000 -0.036 0.000 1.084 190 Q CA -1.080 54.728 55.803 0.007 0.000 0.801 190 Q CB 2.632 31.349 28.738 -0.035 0.000 1.434 190 Q HN 0.496 nan 8.270 nan 0.000 0.419 191 L N 1.927 122.987 121.223 -0.271 0.000 2.315 191 L HA 0.498 4.839 4.340 0.001 0.000 0.283 191 L C 0.257 177.018 176.870 -0.181 0.000 1.089 191 L CA 0.489 55.118 54.840 -0.352 0.000 0.833 191 L CB 0.692 42.293 42.059 -0.764 0.000 1.170 191 L HN 0.853 nan 8.230 nan 0.000 0.442 192 G N 3.206 111.952 108.800 -0.089 0.000 2.634 192 G HA2 0.116 4.077 3.960 0.001 0.000 0.255 192 G HA3 0.116 4.077 3.960 0.001 0.000 0.255 192 G C 0.493 175.356 174.900 -0.061 0.000 1.205 192 G CA -0.340 44.728 45.100 -0.053 0.000 0.884 192 G HN 0.820 nan 8.290 nan 0.000 0.549 193 E N 0.445 120.618 120.200 -0.045 0.000 2.118 193 E HA -0.200 4.150 4.350 0.001 0.000 0.195 193 E C 1.902 178.481 176.600 -0.034 0.000 0.992 193 E CA 1.375 57.749 56.400 -0.043 0.000 0.804 193 E CB 0.020 29.701 29.700 -0.032 0.000 0.741 193 E HN 0.635 nan 8.360 nan 0.000 0.458 194 N N 0.209 118.895 118.700 -0.022 0.000 2.515 194 N HA -0.038 4.703 4.740 0.001 0.000 0.191 194 N C 1.066 176.568 175.510 -0.014 0.000 1.182 194 N CA 1.006 54.048 53.050 -0.013 0.000 0.879 194 N CB 0.188 38.674 38.487 -0.002 0.000 0.984 194 N HN 0.205 nan 8.380 nan 0.000 0.453 195 G N -0.461 108.322 108.800 -0.029 0.000 2.155 195 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 195 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 195 G C -0.229 174.665 174.900 -0.010 0.000 0.983 195 G CA 0.373 45.453 45.100 -0.032 0.000 0.676 195 G HN 0.404 nan 8.290 nan 0.000 0.528 196 K N 0.132 120.534 120.400 0.003 0.000 2.123 196 K HA 0.516 4.836 4.320 0.001 0.000 0.259 196 K C 0.681 177.315 176.600 0.056 0.000 0.960 196 K CA -1.157 55.153 56.287 0.039 0.000 0.872 196 K CB 1.679 34.207 32.500 0.046 0.000 1.079 196 K HN 0.191 nan 8.250 nan 0.000 0.440 197 I N 1.734 122.373 120.570 0.115 0.000 2.683 197 I HA -0.094 4.076 4.170 0.001 0.000 0.286 197 I C -0.210 176.009 176.117 0.170 0.000 1.175 197 I CA 0.250 61.650 61.300 0.167 0.000 1.429 197 I CB 0.394 38.540 38.000 0.243 0.000 1.371 197 I HN 0.496 nan 8.210 nan 0.000 0.569 198 C N 8.388 127.766 119.300 0.130 0.000 2.396 198 C HA 0.488 4.948 4.460 0.001 0.000 0.321 198 C C -0.883 174.186 174.990 0.133 0.000 1.233 198 C CA -0.698 58.411 59.018 0.151 0.000 1.440 198 C CB 0.393 28.180 27.740 0.078 0.000 2.110 198 C HN 0.787 nan 8.230 nan 0.000 0.473 199 W N 6.230 127.562 121.300 0.052 0.000 2.316 199 W HA 0.515 5.175 4.660 0.000 0.000 0.308 199 W C 0.547 177.088 176.519 0.036 0.000 1.106 199 W CA -0.366 57.007 57.345 0.048 0.000 1.262 199 W CB 1.027 30.512 29.460 0.041 0.000 1.233 199 W HN 0.777 nan 8.180 nan 0.000 0.447 200 V N 0.000 120.016 119.914 0.170 0.000 2.409 200 V HA 0.000 4.120 4.120 0.001 0.000 0.244 200 V CA 0.000 62.370 62.300 0.116 0.000 1.235 200 V CB 0.000 31.856 31.823 0.056 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556