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 1nl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 0.000 177.561 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 P HA 0.203 nan 4.420 nan 0.000 0.261 2 P C -0.510 176.766 177.300 -0.039 0.000 1.183 2 P CA 0.295 63.373 63.100 -0.037 0.000 0.761 2 P CB 0.495 32.169 31.700 -0.043 0.000 0.785 3 D N 2.377 122.773 120.400 -0.006 0.000 2.540 3 D HA 0.154 4.788 4.640 -0.011 0.000 0.237 3 D C -0.493 175.873 176.300 0.109 0.000 1.181 3 D CA 0.294 54.323 54.000 0.049 0.000 1.119 3 D CB -0.595 40.244 40.800 0.064 0.000 1.119 3 D HN 0.372 nan 8.370 nan 0.000 0.498 4 S N 0.483 116.144 115.700 -0.065 0.000 2.565 4 S HA 0.603 5.066 4.470 -0.011 0.000 0.274 4 S C -1.271 173.018 174.600 -0.518 0.000 1.144 4 S CA -0.946 57.070 58.200 -0.306 0.000 0.849 4 S CB 1.953 65.051 63.200 -0.170 0.000 1.103 4 S HN 0.183 nan 8.310 nan 0.000 0.455 5 V N 0.867 120.310 119.914 -0.785 0.000 3.000 5 V HA 0.733 4.847 4.120 -0.011 0.000 0.300 5 V C -2.295 173.502 176.094 -0.495 0.000 1.251 5 V CA -0.386 61.550 62.300 -0.606 0.000 0.972 5 V CB 2.233 33.647 31.823 -0.682 0.000 1.065 5 V HN 1.199 nan 8.190 nan 0.000 0.431 6 D N 4.034 124.201 120.400 -0.389 0.000 2.408 6 D HA 0.355 4.989 4.640 -0.011 0.000 0.261 6 D C 0.225 176.377 176.300 -0.247 0.000 1.190 6 D CA -0.260 53.603 54.000 -0.228 0.000 0.910 6 D CB 0.842 41.558 40.800 -0.141 0.000 1.097 6 D HN 0.500 nan 8.370 nan 0.000 0.522 7 Y N 1.895 122.122 120.300 -0.122 0.000 2.538 7 Y HA -0.149 4.394 4.550 -0.011 0.000 0.287 7 Y C 2.140 178.028 175.900 -0.021 0.000 1.157 7 Y CA 0.968 58.987 58.100 -0.135 0.000 1.338 7 Y CB -0.059 38.326 38.460 -0.125 0.000 0.970 7 Y HN 0.366 nan 8.280 nan 0.000 0.564 8 R N -0.037 120.514 120.500 0.085 0.000 2.092 8 R HA -0.144 4.190 4.340 -0.011 0.000 0.231 8 R C 2.031 178.356 176.300 0.042 0.000 1.119 8 R CA 1.420 57.566 56.100 0.076 0.000 0.970 8 R CB -0.142 30.147 30.300 -0.018 0.000 0.864 8 R HN 0.331 nan 8.270 nan 0.000 0.440 9 K N 0.399 120.784 120.400 -0.025 0.000 2.062 9 K HA -0.047 4.267 4.320 -0.011 0.000 0.205 9 K C 1.838 178.437 176.600 -0.003 0.000 1.051 9 K CA 0.838 57.106 56.287 -0.033 0.000 0.941 9 K CB 0.103 32.553 32.500 -0.083 0.000 0.719 9 K HN -0.037 nan 8.250 nan 0.000 0.440 10 K N -0.339 120.044 120.400 -0.028 0.000 2.360 10 K HA -0.065 4.248 4.320 -0.011 0.000 0.201 10 K C 1.308 178.067 176.600 0.265 0.000 1.046 10 K CA 1.218 57.529 56.287 0.040 0.000 0.945 10 K CB 0.066 32.461 32.500 -0.176 0.000 0.750 10 K HN 0.487 nan 8.250 nan 0.000 0.464 11 G N 0.409 109.364 108.800 0.258 0.000 2.176 11 G HA2 -0.258 3.696 3.960 -0.011 0.000 0.232 11 G HA3 -0.258 3.696 3.960 -0.011 0.000 0.232 11 G C 0.451 175.545 174.900 0.323 0.000 0.986 11 G CA 0.008 45.258 45.100 0.250 0.000 0.643 11 G HN 0.229 nan 8.290 nan 0.000 0.522 12 Y N 0.284 120.659 120.300 0.126 0.000 2.578 12 Y HA 0.373 4.917 4.550 -0.011 0.000 0.297 12 Y C 1.635 177.590 175.900 0.092 0.000 1.176 12 Y CA 0.362 58.528 58.100 0.110 0.000 1.315 12 Y CB 0.113 38.657 38.460 0.141 0.000 1.031 12 Y HN 0.677 nan 8.280 nan 0.000 0.524 13 V N -2.178 117.887 119.914 0.252 0.000 2.656 13 V HA 0.731 4.845 4.120 -0.011 0.000 0.307 13 V C 0.031 176.218 176.094 0.154 0.000 1.051 13 V CA -0.815 61.603 62.300 0.197 0.000 0.893 13 V CB 1.416 33.388 31.823 0.248 0.000 0.999 13 V HN 0.091 nan 8.190 nan 0.000 0.426 14 T N 2.355 116.981 114.554 0.120 0.000 2.881 14 T HA 0.678 5.022 4.350 -0.011 0.000 0.278 14 T C -2.428 172.339 174.700 0.112 0.000 0.982 14 T CA -1.775 60.383 62.100 0.096 0.000 0.989 14 T CB 0.924 69.829 68.868 0.061 0.000 1.058 14 T HN 0.692 nan 8.240 nan 0.000 0.529 15 P HA 0.114 nan 4.420 nan 0.000 0.270 15 P C -0.515 176.832 177.300 0.078 0.000 1.216 15 P CA -0.409 62.752 63.100 0.103 0.000 0.788 15 P CB 0.233 31.981 31.700 0.081 0.000 0.883 16 V N 2.881 122.833 119.914 0.063 0.000 2.614 16 V HA 0.121 4.235 4.120 -0.011 0.000 0.291 16 V C 0.664 176.750 176.094 -0.013 0.000 1.049 16 V CA 0.299 62.585 62.300 -0.023 0.000 1.038 16 V CB 0.515 32.305 31.823 -0.056 0.000 0.980 16 V HN 0.443 nan 8.190 nan 0.000 0.481 17 K N 3.200 123.562 120.400 -0.063 0.000 2.258 17 K HA 0.478 4.792 4.320 -0.011 0.000 0.236 17 K C -0.596 175.860 176.600 -0.239 0.000 1.008 17 K CA -0.972 55.271 56.287 -0.074 0.000 0.869 17 K CB 1.461 34.017 32.500 0.092 0.000 1.171 17 K HN 0.597 nan 8.250 nan 0.000 0.447 18 N N 1.057 119.633 118.700 -0.206 0.000 2.442 18 N HA 0.036 4.769 4.740 -0.011 0.000 0.274 18 N C 0.363 175.734 175.510 -0.230 0.000 1.002 18 N CA -0.317 52.620 53.050 -0.188 0.000 0.910 18 N CB 1.126 39.601 38.487 -0.019 0.000 1.244 18 N HN 0.502 nan 8.380 nan 0.000 0.492 19 Q N 2.658 122.236 119.800 -0.369 0.000 2.488 19 Q HA 0.164 4.498 4.340 -0.011 0.000 0.211 19 Q C 0.981 177.109 176.000 0.213 0.000 0.967 19 Q CA 0.333 56.054 55.803 -0.137 0.000 0.926 19 Q CB -0.117 28.468 28.738 -0.255 0.000 0.992 19 Q HN 0.714 nan 8.270 nan 0.000 0.506 20 G N 1.785 110.649 108.800 0.107 0.000 2.564 20 G HA2 -0.318 3.636 3.960 -0.011 0.000 0.273 20 G HA3 -0.318 3.636 3.960 -0.011 0.000 0.273 20 G C -0.323 174.598 174.900 0.035 0.000 1.242 20 G CA 0.112 45.258 45.100 0.076 0.000 0.951 20 G HN 0.383 nan 8.290 nan 0.000 0.564 21 Q N 0.099 119.909 119.800 0.017 0.000 3.141 21 Q HA 0.408 4.742 4.340 -0.011 0.000 0.304 21 Q C 0.297 176.307 176.000 0.017 0.000 1.305 21 Q CA 0.608 56.410 55.803 -0.002 0.000 0.929 21 Q CB -0.519 28.211 28.738 -0.013 0.000 1.701 21 Q HN 0.905 nan 8.270 nan 0.000 0.483 22 c N -1.523 117.108 118.600 0.052 0.000 2.880 22 c HA 0.701 5.265 4.570 -0.011 0.000 0.320 22 c C 0.961 175.117 174.090 0.110 0.000 1.176 22 c CA -0.587 55.791 56.329 0.082 0.000 1.390 22 c CB 1.655 44.231 42.510 0.112 0.000 1.846 22 c HN 0.643 nan 8.230 nan 0.000 0.478 23 G N 2.959 111.829 108.800 0.116 0.000 3.574 23 G HA2 0.289 4.243 3.960 -0.011 0.000 0.262 23 G HA3 0.289 4.243 3.960 -0.011 0.000 0.262 23 G C 0.667 175.687 174.900 0.200 0.000 1.231 23 G CA 0.449 45.637 45.100 0.147 0.000 1.608 23 G HN 1.266 nan 8.290 nan 0.000 0.628 24 S N -0.895 114.884 115.700 0.131 0.000 2.596 24 S HA 0.030 4.493 4.470 -0.011 0.000 0.248 24 S C 1.796 176.324 174.600 -0.120 0.000 1.162 24 S CA -0.081 58.077 58.200 -0.071 0.000 1.185 24 S CB -0.859 62.368 63.200 0.046 0.000 0.833 24 S HN 0.607 nan 8.310 nan 0.000 0.472 25 C N -0.302 118.988 119.300 -0.017 0.000 2.448 25 C HA 0.144 4.597 4.460 -0.011 0.000 0.280 25 C C 2.465 177.372 174.990 -0.139 0.000 1.398 25 C CA -0.213 58.746 59.018 -0.099 0.000 1.774 25 C CB -1.846 25.836 27.740 -0.096 0.000 1.888 25 C HN 0.926 nan 8.230 nan 0.000 0.519 26 W N 2.249 123.485 121.300 -0.107 0.000 2.418 26 W HA 0.163 4.817 4.660 -0.010 0.000 0.292 26 W C 2.094 178.522 176.519 -0.153 0.000 1.213 26 W CA 0.943 58.185 57.345 -0.170 0.000 1.283 26 W CB -1.314 28.023 29.460 -0.204 0.000 1.119 26 W HN 0.375 nan 8.180 nan 0.000 0.542 27 A N 0.727 122.809 122.820 -1.230 0.000 1.969 27 A HA -0.066 4.248 4.320 -0.011 0.000 0.218 27 A C 1.781 178.981 177.584 -0.639 0.000 1.169 27 A CA 1.296 52.620 52.037 -1.189 0.000 0.635 27 A CB -1.210 16.918 19.000 -1.454 0.000 0.810 27 A HN 0.242 nan 8.150 nan 0.000 0.445 28 F N -0.707 118.951 119.950 -0.488 0.000 2.335 28 F HA 0.013 4.535 4.527 -0.010 0.000 0.296 28 F C 2.817 178.468 175.800 -0.248 0.000 1.091 28 F CA 1.067 58.858 58.000 -0.349 0.000 1.399 28 F CB -0.424 38.363 39.000 -0.356 0.000 1.067 28 F HN 0.225 nan 8.300 nan 0.000 0.520 29 S N -0.603 115.053 115.700 -0.073 0.000 2.368 29 S HA -0.173 4.291 4.470 -0.011 0.000 0.225 29 S C 2.384 176.981 174.600 -0.006 0.000 1.030 29 S CA 1.814 59.972 58.200 -0.070 0.000 0.999 29 S CB -0.436 62.697 63.200 -0.112 0.000 0.844 29 S HN 0.287 nan 8.310 nan 0.000 0.459 30 S N 0.631 116.292 115.700 -0.064 0.000 2.343 30 S HA -0.077 4.387 4.470 -0.011 0.000 0.219 30 S C 1.935 176.622 174.600 0.144 0.000 1.033 30 S CA 1.405 59.610 58.200 0.009 0.000 1.014 30 S CB -0.727 62.340 63.200 -0.222 0.000 0.915 30 S HN 0.397 nan 8.310 nan 0.000 0.435 31 V N 1.734 121.625 119.914 -0.039 0.000 2.231 31 V HA -0.263 3.850 4.120 -0.011 0.000 0.250 31 V C 2.592 178.694 176.094 0.014 0.000 1.058 31 V CA 2.190 64.460 62.300 -0.051 0.000 1.022 31 V CB -1.510 30.179 31.823 -0.223 0.000 0.640 31 V HN 0.636 nan 8.190 nan 0.000 0.445 32 G N -1.248 107.558 108.800 0.009 0.000 2.479 32 G HA2 -0.140 3.814 3.960 -0.011 0.000 0.220 32 G HA3 -0.140 3.814 3.960 -0.011 0.000 0.220 32 G C 1.614 176.557 174.900 0.072 0.000 1.115 32 G CA 1.025 46.149 45.100 0.040 0.000 0.757 32 G HN 0.669 nan 8.290 nan 0.000 0.560 33 A N 0.159 123.052 122.820 0.122 0.000 1.930 33 A HA 0.302 4.616 4.320 -0.011 0.000 0.215 33 A C 2.348 179.975 177.584 0.073 0.000 1.176 33 A CA 0.695 52.812 52.037 0.133 0.000 0.632 33 A CB -0.178 18.989 19.000 0.278 0.000 0.819 33 A HN 0.335 nan 8.150 nan 0.000 0.445 34 L N -0.566 120.717 121.223 0.099 0.000 2.068 34 L HA -0.130 4.203 4.340 -0.011 0.000 0.204 34 L C 2.481 179.361 176.870 0.017 0.000 1.076 34 L CA 1.292 56.161 54.840 0.049 0.000 0.753 34 L CB -0.644 41.472 42.059 0.096 0.000 0.910 34 L HN 0.424 nan 8.230 nan 0.000 0.439 35 E N 0.307 120.519 120.200 0.021 0.000 2.130 35 E HA -0.219 4.124 4.350 -0.011 0.000 0.196 35 E C 2.169 178.755 176.600 -0.023 0.000 0.998 35 E CA 1.215 57.615 56.400 0.000 0.000 0.806 35 E CB -0.352 29.355 29.700 0.012 0.000 0.738 35 E HN 0.599 nan 8.360 nan 0.000 0.459 36 G N 0.724 109.525 108.800 0.001 0.000 2.403 36 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.216 36 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.216 36 G C 1.564 176.424 174.900 -0.066 0.000 1.154 36 G CA 0.191 45.291 45.100 0.002 0.000 0.784 36 G HN 0.052 nan 8.290 nan 0.000 0.538 37 Q N -0.290 119.482 119.800 -0.047 0.000 2.123 37 Q HA 0.056 4.390 4.340 -0.011 0.000 0.199 37 Q C 2.527 178.477 176.000 -0.082 0.000 0.966 37 Q CA 0.482 56.253 55.803 -0.053 0.000 0.845 37 Q CB -0.505 28.213 28.738 -0.033 0.000 0.907 37 Q HN 0.467 nan 8.270 nan 0.000 0.439 38 L N 1.478 122.654 121.223 -0.077 0.000 2.046 38 L HA -0.131 4.203 4.340 -0.011 0.000 0.208 38 L C 2.090 178.882 176.870 -0.130 0.000 1.077 38 L CA 1.873 56.667 54.840 -0.076 0.000 0.747 38 L CB -0.456 41.574 42.059 -0.048 0.000 0.896 38 L HN -0.012 nan 8.230 nan 0.000 0.432 39 K N 0.045 120.313 120.400 -0.219 0.000 2.211 39 K HA -0.201 4.113 4.320 -0.011 0.000 0.203 39 K C 2.167 178.508 176.600 -0.431 0.000 1.050 39 K CA 1.274 57.357 56.287 -0.339 0.000 0.945 39 K CB -0.009 32.201 32.500 -0.484 0.000 0.732 39 K HN 0.450 nan 8.250 nan 0.000 0.451 40 K N 0.430 120.588 120.400 -0.403 0.000 2.044 40 K HA -0.053 4.260 4.320 -0.011 0.000 0.204 40 K C 1.529 178.082 176.600 -0.077 0.000 1.049 40 K CA 0.898 57.064 56.287 -0.201 0.000 0.945 40 K CB 0.170 32.673 32.500 0.005 0.000 0.724 40 K HN -0.112 nan 8.250 nan 0.000 0.440 41 K N 0.027 120.385 120.400 -0.070 0.000 2.432 41 K HA -0.020 4.293 4.320 -0.011 0.000 0.196 41 K C 1.431 178.009 176.600 -0.037 0.000 1.038 41 K CA 1.276 57.541 56.287 -0.036 0.000 0.986 41 K CB 0.544 33.028 32.500 -0.026 0.000 0.782 41 K HN 0.440 nan 8.250 nan 0.000 0.485 42 T N -5.428 109.090 114.554 -0.059 0.000 3.186 42 T HA 0.247 4.591 4.350 -0.011 0.000 0.292 42 T C 1.167 175.837 174.700 -0.051 0.000 0.915 42 T CA 0.509 62.583 62.100 -0.044 0.000 0.902 42 T CB 0.386 69.232 68.868 -0.036 0.000 1.192 42 T HN 0.188 nan 8.240 nan 0.000 0.563 43 G N 1.455 110.206 108.800 -0.081 0.000 2.175 43 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.265 43 G HA3 -0.282 3.672 3.960 -0.011 0.000 0.265 43 G C -0.093 174.764 174.900 -0.073 0.000 0.979 43 G CA 0.670 45.724 45.100 -0.076 0.000 0.663 43 G HN 0.759 nan 8.290 nan 0.000 0.533 44 K N -0.681 119.672 120.400 -0.078 0.000 2.164 44 K HA 0.721 5.035 4.320 -0.011 0.000 0.258 44 K C -0.534 176.024 176.600 -0.069 0.000 0.951 44 K CA -0.938 55.316 56.287 -0.055 0.000 0.844 44 K CB 1.638 34.118 32.500 -0.034 0.000 1.099 44 K HN 0.089 nan 8.250 nan 0.000 0.435 45 L N 4.755 125.953 121.223 -0.042 0.000 2.276 45 L HA 0.490 4.823 4.340 -0.011 0.000 0.286 45 L C -1.675 175.190 176.870 -0.009 0.000 1.024 45 L CA -0.527 54.294 54.840 -0.030 0.000 0.826 45 L CB 0.714 42.770 42.059 -0.004 0.000 1.211 45 L HN 0.497 nan 8.230 nan 0.000 0.422 46 L N 4.437 125.654 121.223 -0.010 0.000 2.333 46 L HA 0.531 4.864 4.340 -0.011 0.000 0.263 46 L C -0.455 176.417 176.870 0.004 0.000 1.014 46 L CA -0.388 54.453 54.840 0.001 0.000 0.820 46 L CB 2.401 44.460 42.059 -0.001 0.000 1.352 46 L HN 0.580 nan 8.230 nan 0.000 0.421 47 N N 2.334 121.038 118.700 0.007 0.000 2.439 47 N HA 0.492 5.226 4.740 -0.011 0.000 0.249 47 N C -1.121 174.381 175.510 -0.013 0.000 1.003 47 N CA -0.468 52.581 53.050 -0.002 0.000 0.942 47 N CB 0.802 39.293 38.487 0.007 0.000 1.115 47 N HN 0.366 nan 8.380 nan 0.000 0.505 48 L N 1.103 122.305 121.223 -0.035 0.000 2.399 48 L HA 0.252 4.586 4.340 -0.011 0.000 0.266 48 L C 0.945 177.753 176.870 -0.102 0.000 1.114 48 L CA -0.538 54.278 54.840 -0.039 0.000 0.804 48 L CB 1.206 43.249 42.059 -0.027 0.000 1.146 48 L HN 0.428 nan 8.230 nan 0.000 0.451 49 S N 3.370 119.026 115.700 -0.073 0.000 2.405 49 S HA 0.223 4.686 4.470 -0.011 0.000 0.291 49 S C -1.325 173.102 174.600 -0.288 0.000 1.137 49 S CA -1.266 56.855 58.200 -0.133 0.000 1.061 49 S CB 0.580 63.770 63.200 -0.016 0.000 1.001 49 S HN 0.442 nan 8.310 nan 0.000 0.507 50 P HA -0.045 nan 4.420 nan 0.000 0.227 50 P C 1.126 178.156 177.300 -0.449 0.000 1.161 50 P CA 0.499 63.197 63.100 -0.672 0.000 0.788 50 P CB 0.274 31.131 31.700 -1.405 0.000 0.822 51 Q N 1.100 120.751 119.800 -0.249 0.000 2.167 51 Q HA -0.128 4.206 4.340 -0.011 0.000 0.202 51 Q C 2.155 177.797 176.000 -0.597 0.000 0.970 51 Q CA 1.616 57.292 55.803 -0.212 0.000 0.855 51 Q CB -1.157 27.542 28.738 -0.064 0.000 0.911 51 Q HN 0.258 nan 8.270 nan 0.000 0.438 52 N N -1.133 117.091 118.700 -0.793 0.000 2.043 52 N HA -0.167 4.567 4.740 -0.011 0.000 0.193 52 N C 1.493 176.735 175.510 -0.446 0.000 1.037 52 N CA 1.366 53.935 53.050 -0.802 0.000 0.851 52 N CB -0.069 38.217 38.487 -0.335 0.000 1.027 52 N HN 0.276 nan 8.380 nan 0.000 0.422 53 L N 0.116 121.118 121.223 -0.368 0.000 2.093 53 L HA -0.092 4.241 4.340 -0.011 0.000 0.208 53 L C 2.292 179.090 176.870 -0.119 0.000 1.085 53 L CA 0.473 55.140 54.840 -0.289 0.000 0.755 53 L CB -0.321 41.552 42.059 -0.311 0.000 0.904 53 L HN 0.115 nan 8.230 nan 0.000 0.435 54 V N -0.173 119.610 119.914 -0.219 0.000 2.343 54 V HA -0.266 3.848 4.120 -0.011 0.000 0.247 54 V C 1.954 178.055 176.094 0.012 0.000 1.051 54 V CA 1.860 64.156 62.300 -0.007 0.000 1.036 54 V CB -0.413 31.381 31.823 -0.048 0.000 0.654 54 V HN 0.440 nan 8.190 nan 0.000 0.451 55 D N -1.175 119.170 120.400 -0.091 0.000 2.277 55 D HA -0.039 4.595 4.640 -0.011 0.000 0.208 55 D C 1.726 178.001 176.300 -0.043 0.000 0.962 55 D CA 1.250 55.231 54.000 -0.031 0.000 0.865 55 D CB 0.139 40.963 40.800 0.039 0.000 0.939 55 D HN 0.515 nan 8.370 nan 0.000 0.510 56 c N -0.175 118.323 118.600 -0.169 0.000 3.545 56 c HA 0.210 4.774 4.570 -0.011 0.000 0.368 56 c C 0.911 174.747 174.090 -0.423 0.000 1.400 56 c CA -0.436 55.743 56.329 -0.250 0.000 1.848 56 c CB 0.374 42.718 42.510 -0.276 0.000 2.576 56 c HN -0.075 nan 8.230 nan 0.000 0.683 57 V N 3.590 123.243 119.914 -0.435 0.000 2.326 57 V HA 0.107 4.220 4.120 -0.011 0.000 0.249 57 V C 1.437 177.430 176.094 -0.168 0.000 1.114 57 V CA 0.914 63.014 62.300 -0.333 0.000 1.028 57 V CB 0.003 31.712 31.823 -0.191 0.000 1.170 57 V HN 0.656 nan 8.190 nan 0.000 0.494 58 S N 2.190 117.826 115.700 -0.107 0.000 2.561 58 S HA -0.069 4.395 4.470 -0.011 0.000 0.225 58 S C 1.240 175.784 174.600 -0.094 0.000 0.977 58 S CA 0.459 58.615 58.200 -0.074 0.000 0.926 58 S CB -0.134 63.049 63.200 -0.028 0.000 0.769 58 S HN 0.751 nan 8.310 nan 0.000 0.533 59 E N 1.339 121.469 120.200 -0.117 0.000 2.427 59 E HA 0.170 4.514 4.350 -0.011 0.000 0.196 59 E C 0.589 177.062 176.600 -0.212 0.000 1.028 59 E CA 0.268 56.592 56.400 -0.127 0.000 0.864 59 E CB -0.003 29.631 29.700 -0.109 0.000 0.813 59 E HN 0.706 nan 8.360 nan 0.000 0.514 60 N N -0.422 118.088 118.700 -0.317 0.000 2.725 60 N HA 0.163 4.897 4.740 -0.011 0.000 0.312 60 N C -0.514 174.818 175.510 -0.298 0.000 1.295 60 N CA -0.553 52.201 53.050 -0.493 0.000 0.914 60 N CB 0.782 38.605 38.487 -1.106 0.000 1.177 60 N HN -0.159 nan 8.380 nan 0.000 0.601 61 D N -0.688 119.538 120.400 -0.290 0.000 2.670 61 D HA 0.273 4.906 4.640 -0.011 0.000 0.255 61 D C 0.685 176.990 176.300 0.008 0.000 1.286 61 D CA 0.049 53.980 54.000 -0.115 0.000 0.830 61 D CB -0.278 40.454 40.800 -0.113 0.000 1.065 61 D HN 0.781 nan 8.370 nan 0.000 0.486 62 G N 0.009 108.871 108.800 0.103 0.000 2.591 62 G HA2 -0.412 3.542 3.960 -0.011 0.000 0.298 62 G HA3 -0.412 3.542 3.960 -0.011 0.000 0.298 62 G C 1.441 176.509 174.900 0.280 0.000 1.195 62 G CA 0.254 45.474 45.100 0.201 0.000 0.989 62 G HN 0.408 nan 8.290 nan 0.000 0.551 63 c N 1.928 120.624 118.600 0.160 0.000 2.500 63 c HA 0.341 4.905 4.570 -0.011 0.000 0.273 63 c C 2.928 177.095 174.090 0.129 0.000 1.428 63 c CA 1.162 57.581 56.329 0.150 0.000 1.766 63 c CB -1.325 41.234 42.510 0.081 0.000 1.817 63 c HN 1.119 nan 8.230 nan 0.000 0.543 64 G N -0.096 108.756 108.800 0.088 0.000 2.625 64 G HA2 0.409 4.363 3.960 -0.011 0.000 0.214 64 G HA3 0.409 4.363 3.960 -0.011 0.000 0.214 64 G C 0.779 175.691 174.900 0.020 0.000 1.132 64 G CA 1.044 46.165 45.100 0.035 0.000 0.782 64 G HN 0.933 nan 8.290 nan 0.000 0.538 65 G N -2.469 106.390 108.800 0.099 0.000 2.541 65 G HA2 0.507 4.460 3.960 -0.011 0.000 0.686 65 G HA3 0.507 4.460 3.960 -0.011 0.000 0.686 65 G C -0.105 174.518 174.900 -0.462 0.000 1.286 65 G CA -0.331 44.786 45.100 0.028 0.000 0.894 65 G HN 1.662 nan 8.290 nan 0.000 0.575 66 G N -1.625 106.661 108.800 -0.857 0.000 2.342 66 G HA2 0.690 4.644 3.960 -0.011 0.000 0.297 66 G HA3 0.690 4.644 3.960 -0.011 0.000 0.297 66 G C -1.573 172.731 174.900 -0.993 0.000 1.313 66 G CA -0.360 43.964 45.100 -1.294 0.000 0.830 66 G HN 1.172 nan 8.290 nan 0.000 0.506 67 Y N -0.552 119.388 120.300 -0.601 0.000 2.534 67 Y HA 0.559 5.103 4.550 -0.010 0.000 0.329 67 Y C 1.656 177.371 175.900 -0.308 0.000 1.154 67 Y CA -0.813 57.089 58.100 -0.330 0.000 1.192 67 Y CB 1.965 40.254 38.460 -0.285 0.000 1.275 67 Y HN 0.401 nan 8.280 nan 0.000 0.491 68 M N -0.249 119.288 119.600 -0.105 0.000 2.193 68 M HA -0.099 4.375 4.480 -0.011 0.000 0.265 68 M C 2.090 177.927 176.300 -0.773 0.000 1.071 68 M CA 1.797 56.833 55.300 -0.441 0.000 1.140 68 M CB -0.915 31.406 32.600 -0.465 0.000 1.369 68 M HN 0.878 nan 8.290 nan 0.000 0.423 69 T N -0.989 113.240 114.554 -0.541 0.000 2.580 69 T HA -0.210 4.134 4.350 -0.011 0.000 0.265 69 T C 1.682 176.124 174.700 -0.430 0.000 1.063 69 T CA 2.106 63.793 62.100 -0.688 0.000 1.170 69 T CB -1.311 67.115 68.868 -0.736 0.000 0.863 69 T HN 0.460 nan 8.240 nan 0.000 0.418 70 N N 1.921 120.452 118.700 -0.282 0.000 2.314 70 N HA -0.109 4.624 4.740 -0.011 0.000 0.191 70 N C 2.030 177.477 175.510 -0.104 0.000 1.007 70 N CA 0.902 53.855 53.050 -0.162 0.000 0.883 70 N CB -0.312 38.067 38.487 -0.181 0.000 0.969 70 N HN 0.654 nan 8.380 nan 0.000 0.441 71 A N 0.399 123.112 122.820 -0.178 0.000 1.878 71 A HA 0.007 4.321 4.320 -0.011 0.000 0.213 71 A C 1.586 179.220 177.584 0.083 0.000 1.192 71 A CA 0.660 52.678 52.037 -0.032 0.000 0.619 71 A CB -0.493 18.474 19.000 -0.054 0.000 0.837 71 A HN 0.131 nan 8.150 nan 0.000 0.446 72 F N 0.281 120.247 119.950 0.028 0.000 2.171 72 F HA -0.153 4.367 4.527 -0.011 0.000 0.300 72 F C 2.510 178.360 175.800 0.083 0.000 1.090 72 F CA 1.494 59.520 58.000 0.044 0.000 1.293 72 F CB -1.046 37.949 39.000 -0.009 0.000 1.013 72 F HN 0.307 nan 8.300 nan 0.000 0.486 73 Q N -0.401 119.548 119.800 0.249 0.000 2.124 73 Q HA -0.248 4.085 4.340 -0.011 0.000 0.202 73 Q C 2.162 178.243 176.000 0.135 0.000 0.977 73 Q CA 1.674 57.595 55.803 0.197 0.000 0.850 73 Q CB -0.814 28.017 28.738 0.155 0.000 0.901 73 Q HN 0.552 nan 8.270 nan 0.000 0.429 74 Y N -0.678 119.644 120.300 0.036 0.000 2.200 74 Y HA -0.153 4.391 4.550 -0.010 0.000 0.290 74 Y C 1.758 177.652 175.900 -0.010 0.000 1.137 74 Y CA 1.634 59.733 58.100 -0.001 0.000 1.163 74 Y CB -0.314 38.138 38.460 -0.014 0.000 0.988 74 Y HN -0.011 nan 8.280 nan 0.000 0.518 75 V N 1.269 121.149 119.914 -0.057 0.000 2.407 75 V HA -0.342 3.772 4.120 -0.011 0.000 0.248 75 V C 2.452 178.442 176.094 -0.174 0.000 1.055 75 V CA 2.248 64.452 62.300 -0.160 0.000 1.049 75 V CB -0.928 30.957 31.823 0.104 0.000 0.662 75 V HN 0.527 nan 8.190 nan 0.000 0.455 76 Q N 1.017 120.782 119.800 -0.058 0.000 1.921 76 Q HA -0.283 4.050 4.340 -0.011 0.000 0.208 76 Q C 2.297 178.236 176.000 -0.101 0.000 0.994 76 Q CA 2.413 58.192 55.803 -0.040 0.000 0.857 76 Q CB -0.246 28.508 28.738 0.027 0.000 0.925 76 Q HN 0.762 nan 8.270 nan 0.000 0.421 77 K N -0.486 119.848 120.400 -0.110 0.000 2.519 77 K HA -0.144 4.169 4.320 -0.011 0.000 0.196 77 K C 1.114 177.592 176.600 -0.203 0.000 1.041 77 K CA 1.671 57.886 56.287 -0.119 0.000 0.954 77 K CB -0.087 32.368 32.500 -0.076 0.000 0.774 77 K HN 0.124 nan 8.250 nan 0.000 0.480 78 N N 0.833 119.315 118.700 -0.362 0.000 2.299 78 N HA 0.015 4.748 4.740 -0.011 0.000 0.187 78 N C -0.593 174.748 175.510 -0.282 0.000 1.099 78 N CA -0.131 52.632 53.050 -0.477 0.000 0.867 78 N CB 0.370 38.218 38.487 -1.065 0.000 0.974 78 N HN 0.095 nan 8.380 nan 0.000 0.477 79 R N -0.507 119.887 120.500 -0.177 0.000 3.422 79 R HA -0.115 4.219 4.340 -0.011 0.000 0.267 79 R C -0.027 176.267 176.300 -0.010 0.000 1.074 79 R CA 0.891 56.953 56.100 -0.064 0.000 0.718 79 R CB -2.491 27.796 30.300 -0.022 0.000 1.157 79 R HN 0.477 nan 8.270 nan 0.000 0.440 80 G N -0.723 108.047 108.800 -0.049 0.000 2.326 80 G HA2 0.258 4.212 3.960 -0.011 0.000 0.413 80 G HA3 0.258 4.212 3.960 -0.011 0.000 0.413 80 G C -1.269 173.685 174.900 0.089 0.000 1.444 80 G CA -0.464 44.682 45.100 0.077 0.000 1.002 80 G HN 0.233 nan 8.290 nan 0.000 0.649 81 I N 0.794 121.502 120.570 0.229 0.000 2.571 81 I HA 0.408 4.572 4.170 -0.011 0.000 0.289 81 I C -0.811 175.488 176.117 0.304 0.000 1.115 81 I CA -0.874 60.605 61.300 0.299 0.000 1.045 81 I CB 1.618 39.728 38.000 0.184 0.000 1.238 81 I HN 0.547 nan 8.210 nan 0.000 0.424 82 D N 4.397 125.033 120.400 0.393 0.000 2.354 82 D HA 0.194 4.827 4.640 -0.011 0.000 0.238 82 D C 0.093 176.481 176.300 0.146 0.000 1.250 82 D CA 0.344 54.484 54.000 0.232 0.000 0.911 82 D CB 0.837 41.814 40.800 0.295 0.000 1.163 82 D HN 0.579 nan 8.370 nan 0.000 0.456 83 S N -0.363 115.400 115.700 0.104 0.000 2.713 83 S HA 0.247 4.711 4.470 -0.011 0.000 0.283 83 S C 1.029 175.674 174.600 0.075 0.000 1.161 83 S CA -0.672 57.567 58.200 0.064 0.000 0.999 83 S CB 1.838 65.064 63.200 0.043 0.000 1.039 83 S HN 0.371 nan 8.310 nan 0.000 0.548 84 E N 1.121 121.346 120.200 0.041 0.000 2.070 84 E HA -0.209 4.134 4.350 -0.011 0.000 0.197 84 E C 1.002 177.652 176.600 0.082 0.000 1.004 84 E CA 2.280 58.710 56.400 0.051 0.000 0.805 84 E CB -0.785 28.930 29.700 0.024 0.000 0.744 84 E HN 0.787 nan 8.360 nan 0.000 0.451 85 D N -0.543 119.893 120.400 0.059 0.000 2.178 85 D HA -0.078 4.555 4.640 -0.011 0.000 0.201 85 D C 1.651 177.979 176.300 0.047 0.000 0.980 85 D CA 1.643 55.673 54.000 0.050 0.000 0.842 85 D CB -0.234 40.586 40.800 0.032 0.000 0.948 85 D HN 0.354 nan 8.370 nan 0.000 0.472 86 A N -0.834 122.020 122.820 0.056 0.000 1.975 86 A HA -0.014 4.300 4.320 -0.011 0.000 0.215 86 A C 0.365 177.980 177.584 0.053 0.000 1.170 86 A CA 0.568 52.622 52.037 0.029 0.000 0.656 86 A CB 0.004 19.014 19.000 0.016 0.000 0.821 86 A HN 0.257 nan 8.150 nan 0.000 0.449 87 Y N 0.311 120.618 120.300 0.011 0.000 2.662 87 Y HA 0.410 4.954 4.550 -0.011 0.000 0.358 87 Y C -3.014 172.908 175.900 0.037 0.000 1.041 87 Y CA -3.679 54.437 58.100 0.027 0.000 1.184 87 Y CB 0.796 39.286 38.460 0.049 0.000 1.114 87 Y HN 0.069 nan 8.280 nan 0.000 0.650 88 P HA -0.029 nan 4.420 nan 0.000 0.269 88 P C -1.027 176.418 177.300 0.242 0.000 1.215 88 P CA 0.253 63.474 63.100 0.202 0.000 0.780 88 P CB 0.546 32.323 31.700 0.128 0.000 0.898 89 Y N 2.603 122.939 120.300 0.061 0.000 2.359 89 Y HA 0.225 4.768 4.550 -0.011 0.000 0.334 89 Y C 1.115 177.053 175.900 0.063 0.000 1.058 89 Y CA 0.004 58.131 58.100 0.045 0.000 1.244 89 Y CB 0.427 38.922 38.460 0.059 0.000 1.187 89 Y HN 0.145 nan 8.280 nan 0.000 0.510 90 V N 1.935 121.623 119.914 -0.377 0.000 3.605 90 V HA 0.373 4.487 4.120 -0.011 0.000 0.284 90 V C 1.091 176.913 176.094 -0.453 0.000 1.386 90 V CA 0.132 62.262 62.300 -0.283 0.000 1.053 90 V CB -0.065 31.678 31.823 -0.133 0.000 0.857 90 V HN 1.185 nan 8.190 nan 0.000 0.436 91 G N 1.560 109.759 108.800 -1.000 0.000 2.298 91 G HA2 -0.213 3.741 3.960 -0.011 0.000 0.287 91 G HA3 -0.213 3.741 3.960 -0.011 0.000 0.287 91 G C -0.079 174.649 174.900 -0.286 0.000 1.075 91 G CA 0.730 45.415 45.100 -0.691 0.000 0.960 91 G HN 1.428 nan 8.290 nan 0.000 0.502 92 Q N -1.464 118.189 119.800 -0.246 0.000 2.593 92 Q HA 0.375 4.708 4.340 -0.011 0.000 0.242 92 Q C -0.646 175.315 176.000 -0.065 0.000 0.944 92 Q CA -0.914 54.825 55.803 -0.105 0.000 1.041 92 Q CB 0.724 29.415 28.738 -0.079 0.000 1.588 92 Q HN 0.347 nan 8.270 nan 0.000 0.464 93 E N 2.426 122.613 120.200 -0.022 0.000 2.652 93 E HA -0.038 4.306 4.350 -0.011 0.000 0.255 93 E C -0.447 176.157 176.600 0.007 0.000 0.952 93 E CA 0.965 57.367 56.400 0.003 0.000 0.947 93 E CB 0.567 30.279 29.700 0.020 0.000 0.912 93 E HN 0.472 nan 8.360 nan 0.000 0.489 94 E N 1.151 121.366 120.200 0.025 0.000 2.447 94 E HA 0.345 4.689 4.350 -0.011 0.000 0.258 94 E C -0.802 175.833 176.600 0.059 0.000 0.916 94 E CA -0.862 55.562 56.400 0.040 0.000 0.846 94 E CB 1.373 31.105 29.700 0.053 0.000 1.517 94 E HN 0.269 nan 8.360 nan 0.000 0.418 95 S N 0.407 116.146 115.700 0.065 0.000 2.592 95 S HA 0.070 4.534 4.470 -0.011 0.000 0.271 95 S C -0.142 174.534 174.600 0.127 0.000 1.326 95 S CA -0.617 57.627 58.200 0.074 0.000 1.024 95 S CB 0.773 64.007 63.200 0.055 0.000 0.921 95 S HN 0.540 nan 8.310 nan 0.000 0.527 96 c N 4.189 122.868 118.600 0.132 0.000 2.648 96 c HA 0.324 4.888 4.570 -0.011 0.000 0.415 96 c C 0.589 174.812 174.090 0.221 0.000 1.366 96 c CA -0.129 56.327 56.329 0.212 0.000 1.756 96 c CB -1.841 40.772 42.510 0.172 0.000 2.549 96 c HN 0.832 nan 8.230 nan 0.000 0.597 97 M N 6.883 126.663 119.600 0.300 0.000 3.004 97 M HA 0.152 4.625 4.480 -0.011 0.000 0.365 97 M C -0.541 175.758 176.300 -0.002 0.000 1.317 97 M CA -0.342 54.978 55.300 0.034 0.000 0.821 97 M CB 0.077 32.561 32.600 -0.193 0.000 1.387 97 M HN 0.790 nan 8.290 nan 0.000 0.501 98 Y N 2.014 122.444 120.300 0.216 0.000 2.620 98 Y HA 0.133 4.677 4.550 -0.011 0.000 0.330 98 Y C -0.053 175.896 175.900 0.082 0.000 1.186 98 Y CA 0.413 58.669 58.100 0.259 0.000 1.467 98 Y CB 0.395 39.035 38.460 0.301 0.000 1.262 98 Y HN 0.395 nan 8.280 nan 0.000 0.550 99 N N 7.411 125.745 118.700 -0.610 0.000 2.479 99 N HA 0.398 5.132 4.740 -0.011 0.000 0.261 99 N C -2.453 172.608 175.510 -0.749 0.000 0.979 99 N CA -2.237 50.497 53.050 -0.526 0.000 0.930 99 N CB 1.995 40.303 38.487 -0.299 0.000 1.172 99 N HN 0.273 nan 8.380 nan 0.000 0.499 100 P HA -0.107 nan 4.420 nan 0.000 0.218 100 P C 0.711 177.908 177.300 -0.172 0.000 1.148 100 P CA 1.320 64.233 63.100 -0.311 0.000 0.822 100 P CB 0.237 31.895 31.700 -0.070 0.000 0.784 101 T N -1.580 112.884 114.554 -0.150 0.000 2.929 101 T HA -0.058 4.285 4.350 -0.011 0.000 0.271 101 T C 1.869 176.518 174.700 -0.085 0.000 1.085 101 T CA 1.578 63.624 62.100 -0.090 0.000 1.125 101 T CB -0.931 67.891 68.868 -0.077 0.000 0.874 101 T HN 0.228 nan 8.240 nan 0.000 0.494 102 G N 0.949 109.670 108.800 -0.130 0.000 2.683 102 G HA2 0.017 3.971 3.960 -0.011 0.000 0.213 102 G HA3 0.017 3.971 3.960 -0.011 0.000 0.213 102 G C 0.516 175.399 174.900 -0.029 0.000 1.142 102 G CA -0.373 44.680 45.100 -0.079 0.000 0.793 102 G HN 0.443 nan 8.290 nan 0.000 0.534 103 K N 0.947 121.324 120.400 -0.039 0.000 2.434 103 K HA 0.078 4.392 4.320 -0.011 0.000 0.266 103 K C 0.864 177.497 176.600 0.055 0.000 1.096 103 K CA 0.656 56.982 56.287 0.064 0.000 1.182 103 K CB 0.227 32.776 32.500 0.082 0.000 0.813 103 K HN 0.080 nan 8.250 nan 0.000 0.490 104 A N 3.332 126.197 122.820 0.074 0.000 2.508 104 A HA 0.567 4.880 4.320 -0.011 0.000 0.250 104 A C -0.170 177.440 177.584 0.044 0.000 1.208 104 A CA 0.411 52.476 52.037 0.047 0.000 0.960 104 A CB 0.414 19.439 19.000 0.040 0.000 1.099 104 A HN 0.895 nan 8.150 nan 0.000 0.542 105 A N 0.080 122.937 122.820 0.061 0.000 2.490 105 A HA 0.635 4.949 4.320 -0.011 0.000 0.292 105 A C -1.185 176.433 177.584 0.057 0.000 1.047 105 A CA -0.204 51.861 52.037 0.047 0.000 0.632 105 A CB 0.655 19.678 19.000 0.039 0.000 1.323 105 A HN 0.588 nan 8.150 nan 0.000 0.448 106 K N -1.504 118.919 120.400 0.038 0.000 2.580 106 K HA 0.800 5.114 4.320 -0.011 0.000 0.288 106 K C -0.929 175.684 176.600 0.022 0.000 1.041 106 K CA -0.139 56.167 56.287 0.031 0.000 0.855 106 K CB 1.211 33.723 32.500 0.021 0.000 1.543 106 K HN 2.329 nan 8.250 nan 0.000 0.388 107 C N -0.818 118.493 119.300 0.017 0.000 3.241 107 C HA 0.609 5.062 4.460 -0.011 0.000 0.348 107 C C -0.556 174.440 174.990 0.010 0.000 1.180 107 C CA -0.818 58.206 59.018 0.011 0.000 1.273 107 C CB 1.602 29.348 27.740 0.009 0.000 1.620 107 C HN 1.016 nan 8.230 nan 0.000 0.510 108 R N 2.794 123.294 120.500 -0.000 0.000 3.039 108 R HA 0.624 4.957 4.340 -0.011 0.000 0.336 108 R C 0.662 176.951 176.300 -0.019 0.000 1.258 108 R CA 0.483 56.578 56.100 -0.007 0.000 1.125 108 R CB -0.131 30.161 30.300 -0.013 0.000 1.427 108 R HN 2.316 nan 8.270 nan 0.000 0.588 109 G N 0.944 109.751 108.800 0.012 0.000 2.352 109 G HA2 -0.100 3.853 3.960 -0.011 0.000 0.324 109 G HA3 -0.100 3.853 3.960 -0.011 0.000 0.324 109 G C -1.358 173.556 174.900 0.024 0.000 1.249 109 G CA -0.456 44.641 45.100 -0.005 0.000 1.053 109 G HN 0.477 nan 8.290 nan 0.000 0.492 110 Y N -1.987 118.233 120.300 -0.132 0.000 2.713 110 Y HA 0.871 5.415 4.550 -0.010 0.000 0.335 110 Y C -0.669 175.036 175.900 -0.324 0.000 1.222 110 Y CA -1.543 56.393 58.100 -0.274 0.000 1.061 110 Y CB 0.820 39.184 38.460 -0.160 0.000 1.314 110 Y HN 0.786 nan 8.280 nan 0.000 0.453 111 R N 1.150 121.331 120.500 -0.531 0.000 2.628 111 R HA 0.433 4.767 4.340 -0.011 0.000 0.288 111 R C -1.448 174.623 176.300 -0.381 0.000 0.980 111 R CA -0.991 54.783 56.100 -0.544 0.000 0.891 111 R CB 2.775 32.708 30.300 -0.613 0.000 1.188 111 R HN 0.763 nan 8.270 nan 0.000 0.450 112 E N 1.903 122.031 120.200 -0.120 0.000 2.277 112 E HA 0.248 4.591 4.350 -0.011 0.000 0.274 112 E C -0.382 176.211 176.600 -0.011 0.000 1.022 112 E CA -0.755 55.638 56.400 -0.011 0.000 0.853 112 E CB 1.322 31.051 29.700 0.049 0.000 1.086 112 E HN 0.221 nan 8.360 nan 0.000 0.397 113 I N 3.515 124.105 120.570 0.033 0.000 2.519 113 I HA 0.142 4.306 4.170 -0.011 0.000 0.287 113 I C -2.122 174.017 176.117 0.037 0.000 1.047 113 I CA -2.187 59.151 61.300 0.062 0.000 1.381 113 I CB 0.231 38.276 38.000 0.074 0.000 1.417 113 I HN 0.305 nan 8.210 nan 0.000 0.540 114 P HA -0.003 nan 4.420 nan 0.000 0.265 114 P C -0.513 176.801 177.300 0.023 0.000 1.193 114 P CA -0.372 62.743 63.100 0.026 0.000 0.765 114 P CB 0.281 31.998 31.700 0.029 0.000 0.823 115 E N 2.565 122.774 120.200 0.015 0.000 2.606 115 E HA 0.111 4.455 4.350 -0.011 0.000 0.248 115 E C 0.984 177.597 176.600 0.021 0.000 1.005 115 E CA 0.714 57.121 56.400 0.012 0.000 0.946 115 E CB -0.890 28.813 29.700 0.005 0.000 0.928 115 E HN 0.780 nan 8.360 nan 0.000 0.494 116 G N 4.287 113.101 108.800 0.024 0.000 2.143 116 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.249 116 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.249 116 G C 0.082 175.012 174.900 0.050 0.000 0.981 116 G CA 0.216 45.338 45.100 0.037 0.000 0.665 116 G HN 0.629 nan 8.290 nan 0.000 0.528 117 N N 0.823 119.552 118.700 0.049 0.000 2.500 117 N HA 0.283 5.017 4.740 -0.011 0.000 0.236 117 N C 1.178 176.742 175.510 0.090 0.000 1.022 117 N CA -0.115 52.972 53.050 0.062 0.000 0.935 117 N CB 0.553 39.071 38.487 0.052 0.000 1.147 117 N HN 0.505 nan 8.380 nan 0.000 0.512 118 E N 1.970 122.246 120.200 0.127 0.000 2.204 118 E HA -0.148 4.196 4.350 -0.011 0.000 0.194 118 E C 0.870 177.593 176.600 0.205 0.000 0.989 118 E CA 0.992 57.531 56.400 0.231 0.000 0.824 118 E CB 0.423 30.303 29.700 0.301 0.000 0.756 118 E HN 0.441 nan 8.360 nan 0.000 0.477 119 K N 0.890 121.354 120.400 0.106 0.000 2.026 119 K HA -0.143 4.171 4.320 -0.011 0.000 0.208 119 K C 1.953 178.600 176.600 0.079 0.000 1.048 119 K CA 1.342 57.665 56.287 0.061 0.000 0.929 119 K CB -0.338 32.183 32.500 0.034 0.000 0.713 119 K HN 0.078 nan 8.250 nan 0.000 0.439 120 A N 0.830 123.701 122.820 0.084 0.000 1.865 120 A HA -0.183 4.130 4.320 -0.011 0.000 0.217 120 A C 2.118 179.772 177.584 0.116 0.000 1.191 120 A CA 1.740 53.831 52.037 0.089 0.000 0.623 120 A CB -0.856 18.192 19.000 0.080 0.000 0.826 120 A HN 0.295 nan 8.150 nan 0.000 0.444 121 L N -0.103 121.193 121.223 0.121 0.000 2.127 121 L HA -0.158 4.175 4.340 -0.011 0.000 0.211 121 L C 2.209 179.219 176.870 0.233 0.000 1.089 121 L CA 2.601 57.503 54.840 0.105 0.000 0.757 121 L CB -0.504 41.520 42.059 -0.058 0.000 0.899 121 L HN 0.477 nan 8.230 nan 0.000 0.434 122 K N -0.518 120.066 120.400 0.306 0.000 2.025 122 K HA -0.223 4.091 4.320 -0.011 0.000 0.207 122 K C 2.423 179.102 176.600 0.130 0.000 1.049 122 K CA 1.406 57.804 56.287 0.186 0.000 0.933 122 K CB -0.173 32.250 32.500 -0.127 0.000 0.714 122 K HN 0.348 nan 8.250 nan 0.000 0.438 123 R N 0.448 121.007 120.500 0.098 0.000 2.080 123 R HA -0.167 4.167 4.340 -0.011 0.000 0.236 123 R C 2.155 178.517 176.300 0.104 0.000 1.137 123 R CA 1.587 57.743 56.100 0.094 0.000 0.943 123 R CB -0.468 29.874 30.300 0.069 0.000 0.846 123 R HN 0.257 nan 8.270 nan 0.000 0.431 124 A N 0.641 123.518 122.820 0.094 0.000 1.848 124 A HA -0.222 4.091 4.320 -0.011 0.000 0.217 124 A C 2.283 179.867 177.584 -0.001 0.000 1.220 124 A CA 2.290 54.334 52.037 0.012 0.000 0.645 124 A CB -1.264 17.787 19.000 0.085 0.000 0.842 124 A HN 0.260 nan 8.150 nan 0.000 0.451 125 V N -0.136 119.850 119.914 0.121 0.000 2.357 125 V HA -0.372 3.742 4.120 -0.011 0.000 0.257 125 V C 2.953 179.226 176.094 0.298 0.000 1.082 125 V CA 2.522 64.946 62.300 0.207 0.000 1.078 125 V CB -1.446 30.654 31.823 0.463 0.000 0.663 125 V HN 0.728 nan 8.190 nan 0.000 0.455 126 A N -0.521 122.495 122.820 0.326 0.000 1.872 126 A HA -0.144 4.170 4.320 -0.011 0.000 0.214 126 A C 2.262 179.951 177.584 0.175 0.000 1.187 126 A CA 1.692 53.904 52.037 0.293 0.000 0.614 126 A CB -0.373 18.794 19.000 0.277 0.000 0.826 126 A HN 0.438 nan 8.150 nan 0.000 0.442 127 R N -1.482 119.063 120.500 0.075 0.000 2.300 127 R HA 0.259 4.593 4.340 -0.011 0.000 0.199 127 R C 1.098 177.352 176.300 -0.077 0.000 0.920 127 R CA 0.782 56.889 56.100 0.012 0.000 1.046 127 R CB 0.245 30.545 30.300 0.001 0.000 0.984 127 R HN 0.383 nan 8.270 nan 0.000 0.493 128 V N -2.290 117.512 119.914 -0.186 0.000 3.371 128 V HA 0.477 4.591 4.120 -0.011 0.000 0.246 128 V C 0.830 176.717 176.094 -0.346 0.000 1.303 128 V CA 0.641 62.739 62.300 -0.337 0.000 1.156 128 V CB 0.723 32.076 31.823 -0.783 0.000 0.929 128 V HN 0.432 nan 8.190 nan 0.000 0.459 129 G N 0.571 109.065 108.800 -0.510 0.000 2.409 129 G HA2 -0.049 3.904 3.960 -0.011 0.000 0.421 129 G HA3 -0.049 3.904 3.960 -0.011 0.000 0.421 129 G C -3.034 171.499 174.900 -0.611 0.000 1.259 129 G CA -0.766 43.684 45.100 -1.083 0.000 1.011 129 G HN 0.131 nan 8.290 nan 0.000 0.497 130 P HA 0.274 nan 4.420 nan 0.000 0.257 130 P C 0.111 177.390 177.300 -0.035 0.000 1.153 130 P CA 0.152 63.179 63.100 -0.121 0.000 0.762 130 P CB 0.499 32.188 31.700 -0.017 0.000 0.743 131 V N 3.619 123.551 119.914 0.030 0.000 2.667 131 V HA 0.318 4.431 4.120 -0.011 0.000 0.308 131 V C 0.479 176.638 176.094 0.108 0.000 1.048 131 V CA -0.485 61.882 62.300 0.111 0.000 0.928 131 V CB 2.060 33.950 31.823 0.112 0.000 1.004 131 V HN 0.341 nan 8.190 nan 0.000 0.444 132 S N 2.408 118.210 115.700 0.171 0.000 2.513 132 S HA 0.631 5.094 4.470 -0.011 0.000 0.276 132 S C -0.250 174.377 174.600 0.046 0.000 1.254 132 S CA -0.471 57.800 58.200 0.119 0.000 1.053 132 S CB 1.154 64.481 63.200 0.211 0.000 0.958 132 S HN 0.840 nan 8.310 nan 0.000 0.491 133 V N 0.559 120.454 119.914 -0.030 0.000 2.962 133 V HA 1.031 5.144 4.120 -0.011 0.000 0.313 133 V C -0.372 175.668 176.094 -0.090 0.000 1.099 133 V CA -1.242 61.017 62.300 -0.069 0.000 0.971 133 V CB 1.493 33.236 31.823 -0.133 0.000 1.028 133 V HN 0.865 nan 8.190 nan 0.000 0.430 134 A N 3.956 126.735 122.820 -0.069 0.000 2.340 134 A HA 1.007 5.321 4.320 -0.011 0.000 0.331 134 A C -0.406 177.140 177.584 -0.064 0.000 1.140 134 A CA -0.544 51.452 52.037 -0.068 0.000 0.801 134 A CB 1.197 20.193 19.000 -0.006 0.000 1.234 134 A HN 1.877 nan 8.150 nan 0.000 0.469 135 I N -2.032 118.494 120.570 -0.073 0.000 3.458 135 I HA 0.628 4.791 4.170 -0.011 0.000 0.316 135 I C -1.481 174.587 176.117 -0.082 0.000 1.202 135 I CA -0.976 60.280 61.300 -0.072 0.000 0.929 135 I CB 2.063 39.998 38.000 -0.108 0.000 1.340 135 I HN 0.453 nan 8.210 nan 0.000 0.481 136 D N 1.542 121.883 120.400 -0.098 0.000 2.329 136 D HA 0.658 5.291 4.640 -0.011 0.000 0.232 136 D C -0.064 176.081 176.300 -0.259 0.000 1.088 136 D CA -0.267 53.672 54.000 -0.103 0.000 0.835 136 D CB 1.758 42.537 40.800 -0.035 0.000 1.078 136 D HN 0.766 nan 8.370 nan 0.000 0.495 137 A N 2.727 125.352 122.820 -0.326 0.000 2.609 137 A HA 0.132 4.445 4.320 -0.011 0.000 0.286 137 A C 1.540 179.007 177.584 -0.194 0.000 1.138 137 A CA 0.202 51.847 52.037 -0.653 0.000 0.960 137 A CB -0.112 18.268 19.000 -1.033 0.000 1.208 137 A HN 0.464 nan 8.150 nan 0.000 0.541 138 S N -0.343 115.310 115.700 -0.080 0.000 2.423 138 S HA 0.057 4.520 4.470 -0.011 0.000 0.231 138 S C 0.666 175.296 174.600 0.049 0.000 1.014 138 S CA 0.257 58.453 58.200 -0.007 0.000 0.965 138 S CB -0.582 62.616 63.200 -0.005 0.000 0.785 138 S HN 0.263 nan 8.310 nan 0.000 0.495 139 L N 3.063 124.343 121.223 0.096 0.000 2.483 139 L HA 0.161 4.495 4.340 -0.011 0.000 0.275 139 L C 1.973 178.972 176.870 0.216 0.000 1.220 139 L CA 0.783 55.725 54.840 0.170 0.000 0.833 139 L CB 0.165 42.366 42.059 0.238 0.000 1.102 139 L HN 0.445 nan 8.230 nan 0.000 0.490 140 T N -3.720 110.965 114.554 0.218 0.000 3.043 140 T HA -0.071 4.273 4.350 -0.011 0.000 0.263 140 T C 1.558 176.485 174.700 0.379 0.000 1.094 140 T CA 0.771 63.017 62.100 0.244 0.000 1.127 140 T CB -0.277 68.820 68.868 0.381 0.000 0.905 140 T HN 0.617 nan 8.240 nan 0.000 0.490 141 S N 0.584 116.530 115.700 0.409 0.000 2.453 141 S HA 0.052 4.516 4.470 -0.011 0.000 0.231 141 S C 1.519 176.458 174.600 0.564 0.000 1.005 141 S CA 0.150 58.649 58.200 0.499 0.000 0.949 141 S CB -0.743 62.742 63.200 0.476 0.000 0.774 141 S HN 0.496 nan 8.310 nan 0.000 0.510 142 F N 2.717 122.830 119.950 0.271 0.000 2.123 142 F HA 0.068 4.590 4.527 -0.008 0.000 0.289 142 F C 2.561 178.483 175.800 0.204 0.000 1.099 142 F CA 1.199 59.190 58.000 -0.014 0.000 1.234 142 F CB -0.592 38.396 39.000 -0.019 0.000 1.034 142 F HN 0.083 nan 8.300 nan 0.000 0.479 143 Q N -0.831 119.128 119.800 0.266 0.000 2.248 143 Q HA -0.215 4.119 4.340 -0.011 0.000 0.208 143 Q C 1.047 176.909 176.000 -0.229 0.000 0.984 143 Q CA 1.551 57.369 55.803 0.025 0.000 0.875 143 Q CB -0.449 28.012 28.738 -0.462 0.000 0.910 143 Q HN 0.439 nan 8.270 nan 0.000 0.433 144 F N -1.286 118.743 119.950 0.133 0.000 2.668 144 F HA 0.185 4.707 4.527 -0.009 0.000 0.301 144 F C 0.306 176.036 175.800 -0.116 0.000 1.106 144 F CA -1.353 56.642 58.000 -0.008 0.000 1.289 144 F CB -0.280 38.733 39.000 0.022 0.000 1.006 144 F HN 0.001 nan 8.300 nan 0.000 0.535 145 Y N 1.299 121.467 120.300 -0.221 0.000 2.550 145 Y HA 0.235 4.782 4.550 -0.005 0.000 0.343 145 Y C 1.402 177.046 175.900 -0.427 0.000 1.245 145 Y CA 0.565 58.478 58.100 -0.310 0.000 1.462 145 Y CB 0.949 39.097 38.460 -0.520 0.000 1.340 145 Y HN 0.119 nan 8.280 nan 0.000 0.604 146 S N 1.635 116.534 115.700 -1.336 0.000 2.490 146 S HA 0.224 4.687 4.470 -0.011 0.000 0.280 146 S C -0.688 173.349 174.600 -0.938 0.000 1.048 146 S CA -0.010 57.647 58.200 -0.904 0.000 1.263 146 S CB -0.012 62.921 63.200 -0.445 0.000 1.053 146 S HN 0.767 nan 8.310 nan 0.000 0.538 147 K N -0.019 119.673 120.400 -1.179 0.000 2.607 147 K HA 0.618 4.931 4.320 -0.011 0.000 0.287 147 K C 0.196 176.678 176.600 -0.196 0.000 0.996 147 K CA -0.488 55.505 56.287 -0.491 0.000 0.876 147 K CB 0.798 33.152 32.500 -0.243 0.000 1.496 147 K HN 1.062 nan 8.250 nan 0.000 0.415 148 G N -0.096 108.725 108.800 0.034 0.000 2.782 148 G HA2 -0.161 3.793 3.960 -0.011 0.000 0.228 148 G HA3 -0.161 3.793 3.960 -0.011 0.000 0.228 148 G C -0.960 174.090 174.900 0.251 0.000 1.372 148 G CA -0.465 44.699 45.100 0.105 0.000 0.862 148 G HN 0.720 nan 8.290 nan 0.000 0.547 149 V N 1.509 121.529 119.914 0.177 0.000 2.372 149 V HA 0.395 4.509 4.120 -0.011 0.000 0.261 149 V C 0.604 176.899 176.094 0.333 0.000 1.055 149 V CA -0.255 62.169 62.300 0.207 0.000 0.930 149 V CB 0.459 32.359 31.823 0.128 0.000 1.031 149 V HN 0.785 nan 8.190 nan 0.000 0.479 150 Y N 5.929 126.387 120.300 0.264 0.000 2.511 150 Y HA 0.364 4.906 4.550 -0.012 0.000 0.347 150 Y C -0.519 175.604 175.900 0.372 0.000 1.257 150 Y CA 0.021 58.303 58.100 0.303 0.000 1.469 150 Y CB 0.373 38.953 38.460 0.201 0.000 1.353 150 Y HN 0.612 nan 8.280 nan 0.000 0.617 151 Y N 4.395 124.321 120.300 -0.624 0.000 2.165 151 Y HA 0.173 4.716 4.550 -0.012 0.000 0.314 151 Y C -2.177 173.432 175.900 -0.485 0.000 1.336 151 Y CA -1.471 56.369 58.100 -0.433 0.000 1.425 151 Y CB 0.346 38.745 38.460 -0.100 0.000 1.294 151 Y HN 0.727 nan 8.280 nan 0.000 0.394 152 D N 5.056 124.850 120.400 -1.010 0.000 2.542 152 D HA 0.220 4.853 4.640 -0.011 0.000 0.252 152 D C 0.376 176.274 176.300 -0.669 0.000 1.222 152 D CA -0.358 53.252 54.000 -0.649 0.000 0.895 152 D CB 1.442 42.047 40.800 -0.325 0.000 1.207 152 D HN 0.761 nan 8.370 nan 0.000 0.558 153 E N 1.091 120.931 120.200 -0.601 0.000 2.526 153 E HA -0.052 4.292 4.350 -0.011 0.000 0.205 153 E C 0.591 177.092 176.600 -0.165 0.000 1.104 153 E CA 0.645 56.828 56.400 -0.361 0.000 0.899 153 E CB 0.018 29.631 29.700 -0.145 0.000 0.838 153 E HN 0.065 nan 8.360 nan 0.000 0.564 154 S N -0.633 114.980 115.700 -0.144 0.000 2.539 154 S HA 0.141 4.605 4.470 -0.011 0.000 0.221 154 S C 0.223 174.806 174.600 -0.028 0.000 0.987 154 S CA -0.619 57.548 58.200 -0.054 0.000 0.929 154 S CB 0.090 63.278 63.200 -0.020 0.000 0.832 154 S HN 0.448 nan 8.310 nan 0.000 0.492 155 c N 3.272 121.840 118.600 -0.053 0.000 2.662 155 c HA 0.328 4.891 4.570 -0.011 0.000 0.420 155 c C 0.592 174.688 174.090 0.010 0.000 1.314 155 c CA -0.341 55.990 56.329 0.003 0.000 1.963 155 c CB -0.413 42.109 42.510 0.020 0.000 2.686 155 c HN 0.432 nan 8.230 nan 0.000 0.609 156 N N 1.537 120.248 118.700 0.019 0.000 2.564 156 N HA 0.219 4.953 4.740 -0.011 0.000 0.248 156 N C 0.660 176.184 175.510 0.024 0.000 0.986 156 N CA -0.099 52.963 53.050 0.020 0.000 0.921 156 N CB 1.302 39.798 38.487 0.015 0.000 1.136 156 N HN 0.644 nan 8.380 nan 0.000 0.509 157 S N 1.970 117.690 115.700 0.034 0.000 2.420 157 S HA -0.150 4.314 4.470 -0.011 0.000 0.237 157 S C 0.469 175.084 174.600 0.025 0.000 1.023 157 S CA 1.288 59.510 58.200 0.035 0.000 0.991 157 S CB -0.011 63.216 63.200 0.045 0.000 0.792 157 S HN 0.634 nan 8.310 nan 0.000 0.488 158 D N 0.621 121.034 120.400 0.022 0.000 2.339 158 D HA 0.108 4.742 4.640 -0.011 0.000 0.217 158 D C 0.327 176.637 176.300 0.017 0.000 1.050 158 D CA 0.198 54.209 54.000 0.019 0.000 0.856 158 D CB -0.059 40.751 40.800 0.017 0.000 0.922 158 D HN 0.218 nan 8.370 nan 0.000 0.518 159 N N 0.708 119.416 118.700 0.014 0.000 2.918 159 N HA 0.179 4.912 4.740 -0.011 0.000 0.270 159 N C -1.213 174.298 175.510 0.002 0.000 1.536 159 N CA -0.258 52.798 53.050 0.009 0.000 0.877 159 N CB 0.103 38.594 38.487 0.006 0.000 1.190 159 N HN -0.066 nan 8.380 nan 0.000 0.492 160 L N 1.550 122.779 121.223 0.010 0.000 2.371 160 L HA 0.353 4.687 4.340 -0.011 0.000 0.272 160 L C 0.761 177.629 176.870 -0.004 0.000 1.124 160 L CA -0.313 54.529 54.840 0.004 0.000 0.816 160 L CB 0.821 42.897 42.059 0.027 0.000 1.129 160 L HN 0.605 nan 8.230 nan 0.000 0.448 161 N N -1.152 117.541 118.700 -0.012 0.000 1.899 161 N HA 0.048 4.781 4.740 -0.011 0.000 0.223 161 N C -0.335 175.206 175.510 0.052 0.000 1.411 161 N CA -0.485 52.562 53.050 -0.005 0.000 0.737 161 N CB 0.243 38.727 38.487 -0.005 0.000 1.100 161 N HN 0.567 nan 8.380 nan 0.000 0.527 162 H N 0.622 119.624 119.070 -0.114 0.000 2.679 162 H HA 0.799 5.349 4.556 -0.010 0.000 0.360 162 H C -1.528 173.711 175.328 -0.148 0.000 1.105 162 H CA -0.788 55.176 56.048 -0.141 0.000 1.196 162 H CB 1.882 31.505 29.762 -0.232 0.000 1.636 162 H HN 0.282 nan 8.280 nan 0.000 0.531 163 A N 4.812 127.284 122.820 -0.580 0.000 2.258 163 A HA 0.632 4.946 4.320 -0.011 0.000 0.316 163 A C -0.841 176.327 177.584 -0.693 0.000 1.279 163 A CA -0.410 51.359 52.037 -0.447 0.000 0.876 163 A CB 0.313 19.186 19.000 -0.210 0.000 1.170 163 A HN 0.504 nan 8.150 nan 0.000 0.520 164 V N 2.845 122.481 119.914 -0.463 0.000 3.139 164 V HA 0.764 4.878 4.120 -0.011 0.000 0.310 164 V C -1.463 174.523 176.094 -0.180 0.000 1.260 164 V CA -0.764 61.304 62.300 -0.386 0.000 1.064 164 V CB 2.240 33.877 31.823 -0.309 0.000 1.160 164 V HN 0.908 nan 8.190 nan 0.000 0.470 165 L N 2.182 123.336 121.223 -0.114 0.000 2.372 165 L HA 0.859 5.193 4.340 -0.011 0.000 0.274 165 L C -0.031 176.867 176.870 0.047 0.000 0.988 165 L CA -0.135 54.691 54.840 -0.024 0.000 0.833 165 L CB 0.974 43.029 42.059 -0.006 0.000 1.236 165 L HN 0.778 nan 8.230 nan 0.000 0.410 166 A N 4.207 127.055 122.820 0.048 0.000 2.450 166 A HA 0.540 4.854 4.320 -0.011 0.000 0.255 166 A C 0.296 177.986 177.584 0.177 0.000 1.096 166 A CA -0.095 52.010 52.037 0.114 0.000 0.778 166 A CB 0.551 19.563 19.000 0.020 0.000 1.031 166 A HN 0.734 nan 8.150 nan 0.000 0.494 167 V N 2.091 122.165 119.914 0.267 0.000 3.261 167 V HA 0.525 4.639 4.120 -0.011 0.000 0.330 167 V C 0.745 177.038 176.094 0.332 0.000 1.461 167 V CA 0.690 63.163 62.300 0.287 0.000 1.127 167 V CB -0.369 31.641 31.823 0.311 0.000 1.044 167 V HN 1.593 nan 8.190 nan 0.000 0.499 168 G N 0.204 109.213 108.800 0.349 0.000 2.327 168 G HA2 0.463 4.416 3.960 -0.011 0.000 0.291 168 G HA3 0.463 4.416 3.960 -0.011 0.000 0.291 168 G C -1.885 173.214 174.900 0.331 0.000 1.290 168 G CA 0.068 45.291 45.100 0.205 0.000 0.857 168 G HN 0.639 nan 8.290 nan 0.000 0.520 169 Y N -2.261 118.059 120.300 0.032 0.000 2.573 169 Y HA 0.820 5.364 4.550 -0.011 0.000 0.328 169 Y C 0.119 175.761 175.900 -0.431 0.000 1.170 169 Y CA -0.483 57.482 58.100 -0.225 0.000 1.078 169 Y CB 0.995 39.253 38.460 -0.338 0.000 1.341 169 Y HN 1.934 nan 8.280 nan 0.000 0.459 170 G N 1.337 109.749 108.800 -0.646 0.000 2.588 170 G HA2 0.579 4.533 3.960 -0.011 0.000 0.281 170 G HA3 0.579 4.533 3.960 -0.011 0.000 0.281 170 G C -2.283 172.318 174.900 -0.499 0.000 1.223 170 G CA -0.729 44.051 45.100 -0.534 0.000 0.871 170 G HN 0.933 nan 8.290 nan 0.000 0.492 171 I N 0.296 120.828 120.570 -0.064 0.000 2.534 171 I HA 0.384 4.547 4.170 -0.011 0.000 0.288 171 I C 0.537 176.796 176.117 0.238 0.000 1.077 171 I CA -0.590 60.788 61.300 0.130 0.000 1.051 171 I CB 2.386 40.401 38.000 0.024 0.000 1.234 171 I HN 0.681 nan 8.210 nan 0.000 0.425 172 Q N 5.053 124.990 119.800 0.229 0.000 2.093 172 Q HA 0.252 4.586 4.340 -0.011 0.000 0.234 172 Q C -0.119 175.913 176.000 0.054 0.000 0.988 172 Q CA 1.030 56.889 55.803 0.093 0.000 0.855 172 Q CB 0.391 29.128 28.738 -0.003 0.000 1.026 172 Q HN 0.279 nan 8.270 nan 0.000 0.506 173 K N 0.468 120.892 120.400 0.040 0.000 3.000 173 K HA 0.358 4.672 4.320 -0.011 0.000 0.239 173 K C -0.011 176.604 176.600 0.024 0.000 1.269 173 K CA 0.416 56.718 56.287 0.025 0.000 1.220 173 K CB 0.296 32.807 32.500 0.019 0.000 1.645 173 K HN 0.690 nan 8.250 nan 0.000 0.423 174 G N 1.241 110.057 108.800 0.028 0.000 2.184 174 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.264 174 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.264 174 G C -0.104 174.805 174.900 0.015 0.000 0.975 174 G CA -0.130 44.979 45.100 0.015 0.000 0.642 174 G HN 0.459 nan 8.290 nan 0.000 0.536 175 N N 1.504 120.227 118.700 0.039 0.000 2.439 175 N HA 0.443 5.177 4.740 -0.011 0.000 0.249 175 N C 0.221 175.780 175.510 0.081 0.000 1.003 175 N CA -0.452 52.622 53.050 0.040 0.000 0.942 175 N CB 0.882 39.396 38.487 0.046 0.000 1.115 175 N HN 0.102 nan 8.380 nan 0.000 0.505 176 K N 2.812 123.213 120.400 0.002 0.000 2.485 176 K HA 0.009 4.322 4.320 -0.011 0.000 0.277 176 K C 0.351 176.946 176.600 -0.010 0.000 0.990 176 K CA 0.390 56.634 56.287 -0.071 0.000 0.994 176 K CB 0.104 32.505 32.500 -0.164 0.000 0.906 176 K HN 0.784 nan 8.250 nan 0.000 0.488 177 H N -0.592 118.381 119.070 -0.161 0.000 2.942 177 H HA 0.416 4.967 4.556 -0.009 0.000 0.316 177 H C -1.293 173.922 175.328 -0.188 0.000 1.323 177 H CA -1.060 54.927 56.048 -0.101 0.000 1.144 177 H CB 0.842 30.639 29.762 0.060 0.000 1.866 177 H HN 0.553 nan 8.280 nan 0.000 0.545 178 W N 1.219 122.718 121.300 0.332 0.000 2.499 178 W HA 0.483 5.136 4.660 -0.011 0.000 0.320 178 W C -0.347 176.372 176.519 0.332 0.000 1.010 178 W CA -0.817 56.687 57.345 0.265 0.000 1.267 178 W CB 1.486 31.073 29.460 0.212 0.000 1.316 178 W HN 0.296 nan 8.180 nan 0.000 0.431 179 I N 6.088 126.991 120.570 0.556 0.000 2.494 179 I HA 0.062 4.225 4.170 -0.011 0.000 0.289 179 I C -0.018 176.344 176.117 0.409 0.000 1.106 179 I CA 0.064 61.625 61.300 0.436 0.000 1.369 179 I CB -0.084 38.100 38.000 0.307 0.000 1.410 179 I HN 0.178 nan 8.210 nan 0.000 0.523 180 I N 7.014 127.808 120.570 0.373 0.000 2.441 180 I HA 0.315 4.479 4.170 -0.011 0.000 0.295 180 I C 0.079 176.349 176.117 0.254 0.000 0.994 180 I CA -0.698 60.766 61.300 0.273 0.000 1.144 180 I CB 1.732 39.852 38.000 0.201 0.000 1.314 180 I HN 0.566 nan 8.210 nan 0.000 0.445 181 K N 4.937 125.388 120.400 0.086 0.000 2.213 181 K HA 0.343 4.657 4.320 -0.011 0.000 0.270 181 K C -0.663 175.750 176.600 -0.311 0.000 1.002 181 K CA -0.424 55.688 56.287 -0.292 0.000 0.868 181 K CB 1.251 33.596 32.500 -0.259 0.000 1.093 181 K HN 0.547 nan 8.250 nan 0.000 0.454 182 N N 0.686 119.140 118.700 -0.409 0.000 2.483 182 N HA 0.215 4.949 4.740 -0.011 0.000 0.285 182 N C -0.733 174.470 175.510 -0.512 0.000 1.210 182 N CA -0.578 52.157 53.050 -0.525 0.000 0.931 182 N CB 1.643 39.647 38.487 -0.805 0.000 1.220 182 N HN 0.511 nan 8.380 nan 0.000 0.542 183 S N -0.107 115.208 115.700 -0.642 0.000 2.581 183 S HA 0.259 4.723 4.470 -0.011 0.000 0.245 183 S C -0.335 174.017 174.600 -0.414 0.000 1.115 183 S CA -0.652 57.201 58.200 -0.577 0.000 1.093 183 S CB -0.467 62.264 63.200 -0.781 0.000 0.853 183 S HN 0.550 nan 8.310 nan 0.000 0.479 184 W N 2.115 123.177 121.300 -0.397 0.000 3.102 184 W HA 0.590 5.243 4.660 -0.012 0.000 0.401 184 W C 1.059 177.488 176.519 -0.149 0.000 1.070 184 W CA -0.219 56.922 57.345 -0.339 0.000 1.921 184 W CB -0.362 28.765 29.460 -0.555 0.000 1.118 184 W HN 0.717 nan 8.180 nan 0.000 0.647 185 G N 0.553 109.392 108.800 0.064 0.000 2.555 185 G HA2 -0.209 3.745 3.960 -0.011 0.000 0.686 185 G HA3 -0.209 3.745 3.960 -0.011 0.000 0.686 185 G C 0.347 175.333 174.900 0.144 0.000 1.275 185 G CA -0.595 44.560 45.100 0.091 0.000 0.871 185 G HN 0.144 nan 8.290 nan 0.000 0.603 186 E N -0.313 119.962 120.200 0.124 0.000 2.435 186 E HA 0.019 4.363 4.350 -0.011 0.000 0.195 186 E C 1.834 178.531 176.600 0.160 0.000 1.029 186 E CA 0.593 57.078 56.400 0.142 0.000 0.865 186 E CB 0.080 29.847 29.700 0.112 0.000 0.833 186 E HN 0.521 nan 8.360 nan 0.000 0.510 187 N N -0.155 118.643 118.700 0.162 0.000 2.336 187 N HA -0.000 4.733 4.740 -0.011 0.000 0.189 187 N C -0.057 175.556 175.510 0.171 0.000 1.113 187 N CA -0.281 52.850 53.050 0.134 0.000 0.858 187 N CB 0.272 38.821 38.487 0.103 0.000 0.970 187 N HN 0.113 nan 8.380 nan 0.000 0.471 188 W N 1.322 122.665 121.300 0.072 0.000 2.298 188 W HA 0.439 5.096 4.660 -0.005 0.000 0.358 188 W C 1.307 177.884 176.519 0.097 0.000 1.241 188 W CA 0.458 57.858 57.345 0.091 0.000 1.385 188 W CB 0.280 29.834 29.460 0.156 0.000 1.225 188 W HN 0.105 nan 8.180 nan 0.000 0.654 189 G N 2.496 110.459 108.800 -1.395 0.000 2.684 189 G HA2 -0.428 3.526 3.960 -0.011 0.000 0.342 189 G HA3 -0.428 3.526 3.960 -0.011 0.000 0.342 189 G C -0.157 174.569 174.900 -0.289 0.000 1.316 189 G CA 1.061 45.504 45.100 -1.096 0.000 0.994 189 G HN 0.888 nan 8.290 nan 0.000 0.541 190 N N 1.127 119.831 118.700 0.006 0.000 2.707 190 N HA 0.388 5.122 4.740 -0.011 0.000 0.235 190 N C 0.126 175.746 175.510 0.184 0.000 1.028 190 N CA 0.098 53.193 53.050 0.075 0.000 0.906 190 N CB 0.007 38.570 38.487 0.127 0.000 1.131 190 N HN 0.657 nan 8.380 nan 0.000 0.509 191 K N 2.038 122.527 120.400 0.149 0.000 3.069 191 K HA -0.222 4.091 4.320 -0.011 0.000 0.267 191 K C 0.754 177.538 176.600 0.306 0.000 1.082 191 K CA 0.839 57.246 56.287 0.201 0.000 0.782 191 K CB -1.543 31.068 32.500 0.184 0.000 1.230 191 K HN 0.878 nan 8.250 nan 0.000 0.488 192 G N -1.904 107.077 108.800 0.301 0.000 2.234 192 G HA2 -0.349 3.605 3.960 -0.011 0.000 0.235 192 G HA3 -0.349 3.605 3.960 -0.011 0.000 0.235 192 G C 0.030 175.070 174.900 0.234 0.000 0.997 192 G CA 0.422 45.689 45.100 0.277 0.000 0.623 192 G HN 0.247 nan 8.290 nan 0.000 0.514 193 Y N -0.257 120.198 120.300 0.258 0.000 2.496 193 Y HA 0.833 5.377 4.550 -0.011 0.000 0.325 193 Y C 0.669 176.707 175.900 0.231 0.000 1.271 193 Y CA -0.614 57.627 58.100 0.235 0.000 1.368 193 Y CB 1.240 39.794 38.460 0.157 0.000 1.415 193 Y HN 0.325 nan 8.280 nan 0.000 0.527 194 I N 1.070 121.818 120.570 0.297 0.000 2.715 194 I HA 0.247 4.410 4.170 -0.011 0.000 0.288 194 I C -2.162 173.941 176.117 -0.024 0.000 1.371 194 I CA -0.776 60.453 61.300 -0.117 0.000 1.056 194 I CB 0.953 38.730 38.000 -0.371 0.000 1.339 194 I HN 0.302 nan 8.210 nan 0.000 0.425 195 L N 7.835 129.024 121.223 -0.057 0.000 2.290 195 L HA 0.479 4.812 4.340 -0.011 0.000 0.284 195 L C -0.142 176.826 176.870 0.164 0.000 1.078 195 L CA 0.491 55.396 54.840 0.108 0.000 0.815 195 L CB 0.985 43.019 42.059 -0.042 0.000 1.162 195 L HN 0.528 nan 8.230 nan 0.000 0.435 196 M N 2.557 122.366 119.600 0.348 0.000 2.321 196 M HA 0.575 5.049 4.480 -0.011 0.000 0.315 196 M C 0.176 176.763 176.300 0.478 0.000 1.052 196 M CA -0.833 54.734 55.300 0.446 0.000 0.936 196 M CB 1.895 34.771 32.600 0.460 0.000 1.639 196 M HN 0.686 nan 8.290 nan 0.000 0.433 197 A N 3.106 126.180 122.820 0.422 0.000 2.616 197 A HA 0.045 4.358 4.320 -0.011 0.000 0.234 197 A C -0.034 177.736 177.584 0.311 0.000 1.024 197 A CA 0.777 52.986 52.037 0.285 0.000 0.758 197 A CB 0.034 19.166 19.000 0.221 0.000 0.939 197 A HN 0.901 nan 8.150 nan 0.000 0.510 198 R N 1.902 122.454 120.500 0.086 0.000 2.599 198 R HA 0.436 4.770 4.340 -0.011 0.000 0.295 198 R C 0.547 176.816 176.300 -0.051 0.000 0.963 198 R CA -0.071 55.978 56.100 -0.085 0.000 0.883 198 R CB 0.504 30.410 30.300 -0.655 0.000 1.171 198 R HN 1.009 nan 8.270 nan 0.000 0.450 199 N N 1.379 120.104 118.700 0.042 0.000 2.900 199 N HA -0.172 4.562 4.740 -0.011 0.000 0.240 199 N C -0.677 174.834 175.510 0.002 0.000 0.953 199 N CA 0.699 53.757 53.050 0.012 0.000 0.950 199 N CB -0.228 38.221 38.487 -0.062 0.000 1.102 199 N HN 0.499 nan 8.380 nan 0.000 0.593 200 K N 1.696 122.096 120.400 0.000 0.000 3.001 200 K HA 0.140 4.454 4.320 -0.011 0.000 0.257 200 K C 0.496 177.125 176.600 0.049 0.000 1.290 200 K CA -0.062 56.180 56.287 -0.075 0.000 1.252 200 K CB -0.474 31.832 32.500 -0.322 0.000 1.656 200 K HN 0.220 nan 8.250 nan 0.000 0.351 201 N N 2.094 120.834 118.700 0.067 0.000 2.758 201 N HA -0.236 4.498 4.740 -0.011 0.000 0.248 201 N C -0.571 175.016 175.510 0.128 0.000 1.076 201 N CA 0.776 53.883 53.050 0.095 0.000 0.696 201 N CB -1.033 37.512 38.487 0.097 0.000 0.979 201 N HN 0.651 nan 8.380 nan 0.000 0.550 202 N N -1.658 117.132 118.700 0.151 0.000 2.727 202 N HA -0.202 4.531 4.740 -0.011 0.000 0.251 202 N C -0.101 175.515 175.510 0.177 0.000 1.040 202 N CA 1.114 54.260 53.050 0.160 0.000 0.712 202 N CB -1.086 37.466 38.487 0.109 0.000 0.912 202 N HN 0.606 nan 8.380 nan 0.000 0.545 203 A N 0.589 123.556 122.820 0.246 0.000 2.587 203 A HA 0.281 4.594 4.320 -0.011 0.000 0.235 203 A C 1.885 179.597 177.584 0.213 0.000 1.044 203 A CA 0.559 52.772 52.037 0.295 0.000 0.754 203 A CB -0.254 19.021 19.000 0.459 0.000 0.968 203 A HN 1.392 nan 8.150 nan 0.000 0.509 204 c N 0.455 119.150 118.600 0.158 0.000 4.145 204 c HA -0.158 4.406 4.570 -0.011 0.000 0.291 204 c C 1.617 175.746 174.090 0.065 0.000 1.499 204 c CA 1.036 57.426 56.329 0.102 0.000 2.043 204 c CB -2.492 40.095 42.510 0.128 0.000 1.306 204 c HN 2.815 nan 8.230 nan 0.000 0.794 205 G N -0.261 108.584 108.800 0.075 0.000 2.338 205 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.296 205 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.296 205 G C 0.443 175.351 174.900 0.013 0.000 1.040 205 G CA 0.483 45.610 45.100 0.045 0.000 1.004 205 G HN 1.042 nan 8.290 nan 0.000 0.509 206 I N 0.227 120.805 120.570 0.013 0.000 2.208 206 I HA 0.140 4.304 4.170 -0.011 0.000 0.245 206 I C 2.230 178.259 176.117 -0.146 0.000 1.097 206 I CA 2.468 63.717 61.300 -0.086 0.000 1.363 206 I CB 0.049 37.966 38.000 -0.139 0.000 1.051 206 I HN 0.704 nan 8.210 nan 0.000 0.413 207 A N 0.007 122.772 122.820 -0.092 0.000 3.282 207 A HA 0.332 4.646 4.320 -0.011 0.000 0.287 207 A C 0.912 178.484 177.584 -0.019 0.000 1.366 207 A CA -0.201 51.790 52.037 -0.076 0.000 1.069 207 A CB -0.864 18.115 19.000 -0.036 0.000 1.109 207 A HN 0.449 nan 8.150 nan 0.000 0.638 208 N N -0.895 117.794 118.700 -0.019 0.000 2.273 208 N HA 0.240 4.974 4.740 -0.011 0.000 0.192 208 N C -0.158 175.349 175.510 -0.005 0.000 1.132 208 N CA 0.407 53.456 53.050 -0.001 0.000 0.887 208 N CB 0.564 39.056 38.487 0.007 0.000 1.048 208 N HN 0.352 nan 8.380 nan 0.000 0.490 209 L N 0.216 121.433 121.223 -0.011 0.000 2.685 209 L HA 0.531 4.865 4.340 -0.011 0.000 0.297 209 L C -1.044 175.825 176.870 -0.001 0.000 1.367 209 L CA -0.244 54.593 54.840 -0.006 0.000 0.703 209 L CB 0.309 42.374 42.059 0.010 0.000 1.039 209 L HN -0.081 nan 8.230 nan 0.000 0.529 210 A N 0.565 123.385 122.820 -0.000 0.000 2.331 210 A HA 0.868 5.182 4.320 -0.011 0.000 0.283 210 A C 0.133 177.757 177.584 0.068 0.000 1.142 210 A CA 0.449 52.497 52.037 0.018 0.000 0.812 210 A CB 0.597 19.591 19.000 -0.011 0.000 1.074 210 A HN 0.601 nan 8.150 nan 0.000 0.497 211 S N 0.608 116.382 115.700 0.124 0.000 2.565 211 S HA 0.822 5.286 4.470 -0.011 0.000 0.269 211 S C -0.800 173.955 174.600 0.259 0.000 1.153 211 S CA -0.680 57.602 58.200 0.137 0.000 0.835 211 S CB 0.900 64.193 63.200 0.155 0.000 1.122 211 S HN 1.669 nan 8.310 nan 0.000 0.462 212 F N -1.137 118.871 119.950 0.095 0.000 2.626 212 F HA 0.942 5.462 4.527 -0.011 0.000 0.311 212 F C -3.179 172.378 175.800 -0.406 0.000 1.088 212 F CA -2.408 55.521 58.000 -0.118 0.000 0.949 212 F CB 1.423 40.377 39.000 -0.077 0.000 1.322 212 F HN 0.477 nan 8.300 nan 0.000 0.461 213 P HA 0.278 nan 4.420 nan 0.000 0.284 213 P C -1.645 175.596 177.300 -0.098 0.000 1.258 213 P CA -0.540 62.171 63.100 -0.648 0.000 0.824 213 P CB 1.971 33.109 31.700 -0.936 0.000 1.038 214 K N 2.707 123.061 120.400 -0.077 0.000 2.240 214 K HA 0.488 4.801 4.320 -0.011 0.000 0.271 214 K C 0.260 176.855 176.600 -0.008 0.000 1.018 214 K CA -0.394 55.900 56.287 0.012 0.000 0.874 214 K CB 1.182 33.677 32.500 -0.008 0.000 1.098 214 K HN 0.500 nan 8.250 nan 0.000 0.458 215 M N 0.000 119.603 119.600 0.005 0.000 2.572 215 M HA 0.000 4.474 4.480 -0.011 0.000 0.227 215 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 215 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411