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 3ofa_1_G DATA FIRST_RESID 1 DATA SEQUENCE PRRRVIGQRK ILPDPKFGSE LLAKFVNILM VDGKKSTAES IVYSALETLA DATA SEQUENCE QRSGKSELEA FEVALENVRP TVEVKSRRVG GSTYQVPVEV RPVRRNALAM DATA SEQUENCE RWIVEAARKR GDKSMALRLA NELSDAAENK GTAVKKREDV HRMAEANKAF DATA SEQUENCE A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 R N 1.653 122.154 120.500 0.002 0.000 2.159 2 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 2 R C 2.135 178.436 176.300 0.002 0.000 1.131 2 R CA 2.450 58.551 56.100 0.002 0.000 0.982 2 R CB 0.226 30.527 30.300 0.001 0.000 0.868 2 R HN 0.475 nan 8.270 nan 0.000 0.453 3 R N -2.827 117.673 120.500 0.001 0.000 4.126 3 R HA 0.198 4.538 4.340 -0.000 0.000 0.128 3 R C 0.388 176.689 176.300 0.002 0.000 0.687 3 R CA -0.544 55.557 56.100 0.002 0.000 1.049 3 R CB -0.281 30.020 30.300 0.001 0.000 1.559 3 R HN -0.181 nan 8.270 nan 0.000 0.455 4 R N 3.566 124.067 120.500 0.001 0.000 3.152 4 R HA 0.126 4.466 4.340 -0.000 0.000 0.209 4 R C 0.024 176.324 176.300 0.001 0.000 1.649 4 R CA 0.005 56.105 56.100 0.001 0.000 1.185 4 R CB -0.701 29.599 30.300 0.001 0.000 1.258 4 R HN 0.344 nan 8.270 nan 0.000 0.656 5 V N 2.710 122.625 119.914 0.001 0.000 3.367 5 V HA 0.141 4.261 4.120 -0.000 0.000 0.304 5 V C 0.795 176.889 176.094 0.001 0.000 1.131 5 V CA 0.242 62.542 62.300 0.002 0.000 1.233 5 V CB 0.089 31.913 31.823 0.002 0.000 1.021 5 V HN 0.628 nan 8.190 nan 0.000 0.497 6 I N 0.377 120.948 120.570 0.001 0.000 3.784 6 I HA 0.977 5.147 4.170 -0.000 0.000 0.282 6 I C 0.676 176.793 176.117 0.000 0.000 1.135 6 I CA -0.524 60.776 61.300 0.000 0.000 1.237 6 I CB 0.912 38.912 38.000 -0.000 0.000 1.324 6 I HN 0.833 nan 8.210 nan 0.000 0.437 7 G N 0.051 108.851 108.800 -0.000 0.000 2.673 7 G HA2 0.536 4.496 3.960 -0.000 0.000 0.185 7 G HA3 0.536 4.496 3.960 -0.000 0.000 0.185 7 G C -1.055 173.843 174.900 -0.002 0.000 1.731 7 G CA 0.366 45.465 45.100 -0.001 0.000 0.788 7 G HN 0.869 nan 8.290 nan 0.000 0.793 8 Q N 0.291 120.090 119.800 -0.002 0.000 2.646 8 Q HA 0.200 4.540 4.340 -0.000 0.000 0.260 8 Q C -1.233 174.766 176.000 -0.003 0.000 0.975 8 Q CA -0.847 54.955 55.803 -0.003 0.000 0.936 8 Q CB 1.261 29.996 28.738 -0.005 0.000 1.591 8 Q HN 0.778 nan 8.270 nan 0.000 0.412 9 R N 1.593 122.091 120.500 -0.003 0.000 2.643 9 R HA 0.438 4.778 4.340 -0.000 0.000 0.270 9 R C -0.915 175.383 176.300 -0.002 0.000 1.061 9 R CA -0.119 55.980 56.100 -0.002 0.000 1.107 9 R CB 0.768 31.067 30.300 -0.003 0.000 0.999 9 R HN 0.557 nan 8.270 nan 0.000 0.460 10 K N 2.594 122.993 120.400 -0.001 0.000 2.185 10 K HA 0.502 4.822 4.320 -0.000 0.000 0.240 10 K C -0.122 176.478 176.600 0.001 0.000 0.983 10 K CA -0.884 55.403 56.287 -0.000 0.000 0.873 10 K CB 1.524 34.025 32.500 0.001 0.000 1.118 10 K HN 0.668 nan 8.250 nan 0.000 0.441 11 I N -1.623 118.948 120.570 0.002 0.000 3.002 11 I HA 0.410 4.580 4.170 -0.000 0.000 0.310 11 I C -0.643 175.479 176.117 0.008 0.000 1.087 11 I CA -1.467 59.836 61.300 0.004 0.000 1.017 11 I CB 1.092 39.093 38.000 0.002 0.000 1.226 11 I HN 0.141 nan 8.210 nan 0.000 0.443 12 L N 2.871 124.100 121.223 0.011 0.000 2.483 12 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 12 L C -1.861 175.022 176.870 0.022 0.000 1.220 12 L CA -1.230 53.620 54.840 0.016 0.000 0.833 12 L CB -1.168 40.903 42.059 0.019 0.000 1.102 12 L HN 0.538 nan 8.230 nan 0.000 0.490 13 P HA -0.007 nan 4.420 nan 0.000 0.274 13 P C -0.477 176.860 177.300 0.061 0.000 1.260 13 P CA -0.538 62.584 63.100 0.037 0.000 0.793 13 P CB 0.492 32.215 31.700 0.038 0.000 1.048 14 D N 1.171 121.622 120.400 0.085 0.000 2.412 14 D HA -0.010 4.630 4.640 -0.000 0.000 0.257 14 D C -1.221 175.188 176.300 0.182 0.000 1.217 14 D CA -1.724 52.368 54.000 0.155 0.000 0.897 14 D CB 0.150 41.076 40.800 0.209 0.000 1.132 14 D HN 0.143 nan 8.370 nan 0.000 0.493 15 P HA -0.113 nan 4.420 nan 0.000 0.234 15 P C 0.412 177.765 177.300 0.089 0.000 1.162 15 P CA 0.888 64.066 63.100 0.130 0.000 0.759 15 P CB 0.218 32.004 31.700 0.143 0.000 0.813 16 K N -2.770 117.719 120.400 0.148 0.000 2.609 16 K HA 0.241 4.561 4.320 -0.000 0.000 0.195 16 K C 0.096 176.563 176.600 -0.222 0.000 1.144 16 K CA -0.139 56.082 56.287 -0.110 0.000 1.084 16 K CB 0.616 32.841 32.500 -0.459 0.000 0.877 16 K HN -0.154 nan 8.250 nan 0.000 0.540 17 F N -1.850 118.115 119.950 0.025 0.000 2.229 17 F HA 0.216 4.743 4.527 0.000 0.000 0.319 17 F C 1.124 176.923 175.800 -0.000 0.000 0.865 17 F CA 0.366 58.373 58.000 0.012 0.000 1.087 17 F CB 1.644 40.663 39.000 0.031 0.000 1.159 17 F HN 0.056 nan 8.300 nan 0.000 0.669 18 G N 1.013 109.931 108.800 0.196 0.000 2.154 18 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.186 18 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.186 18 G C 0.005 174.949 174.900 0.073 0.000 1.000 18 G CA 0.158 45.318 45.100 0.100 0.000 0.664 18 G HN 0.489 nan 8.290 nan 0.000 0.513 19 S N -0.299 115.445 115.700 0.073 0.000 2.525 19 S HA 0.549 5.019 4.470 -0.000 0.000 0.278 19 S C 1.344 175.933 174.600 -0.018 0.000 1.234 19 S CA 0.138 58.335 58.200 -0.005 0.000 1.058 19 S CB 1.354 64.497 63.200 -0.094 0.000 0.983 19 S HN 0.224 nan 8.310 nan 0.000 0.495 20 E N 3.301 123.487 120.200 -0.023 0.000 2.072 20 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 20 E C 1.774 178.352 176.600 -0.037 0.000 0.985 20 E CA 0.804 57.193 56.400 -0.018 0.000 0.801 20 E CB -0.148 29.545 29.700 -0.010 0.000 0.750 20 E HN 0.714 nan 8.360 nan 0.000 0.452 21 L N 0.786 121.967 121.223 -0.071 0.000 1.989 21 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 21 L C 2.714 179.499 176.870 -0.141 0.000 1.071 21 L CA 1.164 55.949 54.840 -0.093 0.000 0.749 21 L CB -0.417 41.563 42.059 -0.132 0.000 0.890 21 L HN 0.209 nan 8.230 nan 0.000 0.431 22 L N -0.794 120.258 121.223 -0.286 0.000 2.083 22 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 22 L C 2.728 179.570 176.870 -0.047 0.000 1.083 22 L CA 1.225 55.889 54.840 -0.294 0.000 0.752 22 L CB -0.313 41.494 42.059 -0.419 0.000 0.899 22 L HN 0.288 nan 8.230 nan 0.000 0.433 23 A N 0.177 122.977 122.820 -0.034 0.000 1.892 23 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 23 A C 2.209 179.800 177.584 0.011 0.000 1.188 23 A CA 2.136 54.174 52.037 0.002 0.000 0.631 23 A CB -0.464 18.541 19.000 0.009 0.000 0.822 23 A HN 0.429 nan 8.150 nan 0.000 0.447 24 K N -1.841 118.573 120.400 0.023 0.000 2.209 24 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 24 K C 1.723 178.374 176.600 0.085 0.000 1.048 24 K CA 1.444 57.754 56.287 0.038 0.000 0.940 24 K CB -0.283 32.241 32.500 0.039 0.000 0.729 24 K HN 0.530 nan 8.250 nan 0.000 0.451 25 F N 1.612 121.536 119.950 -0.044 0.000 2.128 25 F HA -0.171 4.356 4.527 -0.000 0.000 0.295 25 F C 2.022 177.801 175.800 -0.035 0.000 1.100 25 F CA 0.943 58.940 58.000 -0.004 0.000 1.260 25 F CB -0.390 38.642 39.000 0.054 0.000 1.009 25 F HN -0.183 nan 8.300 nan 0.000 0.476 26 V N -0.316 119.528 119.914 -0.115 0.000 2.287 26 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 26 V C 2.214 178.185 176.094 -0.204 0.000 1.053 26 V CA 2.219 64.383 62.300 -0.227 0.000 1.027 26 V CB -1.338 30.398 31.823 -0.145 0.000 0.646 26 V HN 0.345 nan 8.190 nan 0.000 0.447 27 N N 1.123 119.750 118.700 -0.122 0.000 2.036 27 N HA -0.154 4.586 4.740 -0.000 0.000 0.195 27 N C 1.918 177.349 175.510 -0.131 0.000 1.037 27 N CA 2.215 55.206 53.050 -0.098 0.000 0.855 27 N CB -0.524 37.929 38.487 -0.056 0.000 1.033 27 N HN 0.442 nan 8.380 nan 0.000 0.423 28 I N 1.185 121.662 120.570 -0.154 0.000 2.300 28 I HA -0.243 3.927 4.170 -0.000 0.000 0.252 28 I C 2.257 178.242 176.117 -0.220 0.000 1.119 28 I CA 1.030 62.229 61.300 -0.168 0.000 1.384 28 I CB -0.782 37.120 38.000 -0.164 0.000 1.062 28 I HN 0.193 nan 8.210 nan 0.000 0.426 29 L N -0.818 120.216 121.223 -0.315 0.000 2.408 29 L HA 0.127 4.467 4.340 -0.000 0.000 0.215 29 L C 1.511 178.279 176.870 -0.169 0.000 1.081 29 L CA 0.135 54.809 54.840 -0.277 0.000 0.840 29 L CB 0.351 42.169 42.059 -0.402 0.000 1.002 29 L HN 0.077 nan 8.230 nan 0.000 0.468 30 M N 0.784 120.294 119.600 -0.150 0.000 2.243 30 M HA 0.104 4.584 4.480 -0.000 0.000 0.309 30 M C -0.711 175.546 176.300 -0.072 0.000 1.050 30 M CA 0.711 55.954 55.300 -0.096 0.000 1.139 30 M CB 0.770 33.323 32.600 -0.078 0.000 1.457 30 M HN 0.060 nan 8.290 nan 0.000 0.440 31 V N 3.078 122.962 119.914 -0.051 0.000 3.120 31 V HA 0.275 4.395 4.120 -0.000 0.000 0.303 31 V C -0.996 175.082 176.094 -0.027 0.000 1.238 31 V CA -0.287 61.990 62.300 -0.038 0.000 1.008 31 V CB 2.114 33.916 31.823 -0.036 0.000 1.064 31 V HN 1.028 nan 8.190 nan 0.000 0.434 32 D N 3.458 123.846 120.400 -0.021 0.000 2.997 32 D HA -0.182 4.458 4.640 -0.000 0.000 0.226 32 D C 1.024 177.316 176.300 -0.014 0.000 1.189 32 D CA 2.376 56.367 54.000 -0.015 0.000 0.834 32 D CB -1.310 39.483 40.800 -0.012 0.000 1.105 32 D HN 1.997 nan 8.370 nan 0.000 0.415 33 G N -0.066 108.724 108.800 -0.018 0.000 2.246 33 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.273 33 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.273 33 G C 0.125 175.017 174.900 -0.013 0.000 1.055 33 G CA 0.475 45.565 45.100 -0.015 0.000 0.851 33 G HN 0.459 nan 8.290 nan 0.000 0.500 34 K N -0.056 120.334 120.400 -0.017 0.000 2.319 34 K HA 0.313 4.633 4.320 -0.000 0.000 0.237 34 K C 1.421 178.013 176.600 -0.014 0.000 1.113 34 K CA -0.451 55.829 56.287 -0.012 0.000 1.072 34 K CB 0.777 33.270 32.500 -0.012 0.000 1.734 34 K HN 0.250 nan 8.250 nan 0.000 0.429 35 K N 0.415 120.810 120.400 -0.009 0.000 2.097 35 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 35 K C 1.510 178.115 176.600 0.008 0.000 1.050 35 K CA 1.223 57.506 56.287 -0.007 0.000 0.938 35 K CB 0.231 32.731 32.500 0.001 0.000 0.718 35 K HN 0.271 nan 8.250 nan 0.000 0.442 36 S N -0.032 115.677 115.700 0.016 0.000 2.359 36 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 36 S C 2.071 176.691 174.600 0.033 0.000 1.038 36 S CA 2.206 60.424 58.200 0.030 0.000 1.051 36 S CB -0.619 62.595 63.200 0.024 0.000 0.944 36 S HN 0.645 nan 8.310 nan 0.000 0.433 37 T N 0.536 115.100 114.554 0.016 0.000 3.023 37 T HA 0.253 4.603 4.350 -0.000 0.000 0.266 37 T C 1.726 176.425 174.700 -0.002 0.000 1.093 37 T CA 1.026 63.134 62.100 0.014 0.000 1.129 37 T CB -0.287 68.585 68.868 0.006 0.000 0.899 37 T HN 0.307 nan 8.240 nan 0.000 0.491 38 A N 3.040 125.848 122.820 -0.020 0.000 1.835 38 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 38 A C 2.349 179.882 177.584 -0.084 0.000 1.199 38 A CA 1.833 53.834 52.037 -0.059 0.000 0.615 38 A CB -0.902 18.055 19.000 -0.071 0.000 0.838 38 A HN 0.819 nan 8.150 nan 0.000 0.444 39 E N 0.112 120.268 120.200 -0.073 0.000 2.130 39 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 39 E C 2.013 178.581 176.600 -0.055 0.000 0.998 39 E CA 1.678 57.982 56.400 -0.161 0.000 0.806 39 E CB -0.666 29.065 29.700 0.051 0.000 0.738 39 E HN 0.449 nan 8.360 nan 0.000 0.459 40 S N 1.311 117.061 115.700 0.083 0.000 2.387 40 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 40 S C 2.020 176.676 174.600 0.093 0.000 1.035 40 S CA 1.562 59.842 58.200 0.133 0.000 1.014 40 S CB -0.299 62.953 63.200 0.086 0.000 0.836 40 S HN 0.331 nan 8.310 nan 0.000 0.466 41 I N 0.675 121.260 120.570 0.024 0.000 3.030 41 I HA -0.004 4.166 4.170 -0.000 0.000 0.270 41 I C 1.774 177.901 176.117 0.017 0.000 1.211 41 I CA 0.363 61.676 61.300 0.022 0.000 1.479 41 I CB -0.258 37.740 38.000 -0.004 0.000 1.105 41 I HN 0.139 nan 8.210 nan 0.000 0.447 42 V N 0.258 120.137 119.914 -0.059 0.000 2.346 42 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 42 V C 2.260 178.356 176.094 0.002 0.000 1.037 42 V CA 1.643 63.910 62.300 -0.054 0.000 1.029 42 V CB -0.849 30.855 31.823 -0.197 0.000 0.663 42 V HN 0.227 nan 8.190 nan 0.000 0.454 43 Y N 0.598 120.978 120.300 0.134 0.000 2.145 43 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 43 Y C 3.023 178.997 175.900 0.123 0.000 1.145 43 Y CA 1.518 59.708 58.100 0.151 0.000 1.148 43 Y CB -1.090 37.466 38.460 0.160 0.000 0.981 43 Y HN 0.205 nan 8.280 nan 0.000 0.507 44 S N -0.297 115.553 115.700 0.249 0.000 2.399 44 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 44 S C 2.205 176.882 174.600 0.128 0.000 1.022 44 S CA 1.033 59.331 58.200 0.163 0.000 0.983 44 S CB -0.468 62.805 63.200 0.123 0.000 0.803 44 S HN 0.444 nan 8.310 nan 0.000 0.480 45 A N 0.561 123.456 122.820 0.125 0.000 1.930 45 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 45 A C 1.849 179.503 177.584 0.117 0.000 1.176 45 A CA 0.769 52.871 52.037 0.109 0.000 0.632 45 A CB -0.551 18.515 19.000 0.110 0.000 0.819 45 A HN 0.509 nan 8.150 nan 0.000 0.445 46 L N -0.483 120.827 121.223 0.146 0.000 2.610 46 L HA 0.096 4.436 4.340 -0.000 0.000 0.232 46 L C 1.745 178.703 176.870 0.146 0.000 1.149 46 L CA 1.388 56.311 54.840 0.138 0.000 0.872 46 L CB -0.327 41.814 42.059 0.138 0.000 0.992 46 L HN 0.451 nan 8.230 nan 0.000 0.447 47 E N -1.244 119.045 120.200 0.148 0.000 2.065 47 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 47 E C 2.136 178.790 176.600 0.091 0.000 0.960 47 E CA 1.287 57.764 56.400 0.129 0.000 0.824 47 E CB -0.046 29.730 29.700 0.127 0.000 0.793 47 E HN 0.469 nan 8.360 nan 0.000 0.459 48 T N 0.099 114.702 114.554 0.081 0.000 2.946 48 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 48 T C 1.776 176.508 174.700 0.054 0.000 1.104 48 T CA 0.737 62.873 62.100 0.060 0.000 1.114 48 T CB -0.104 68.797 68.868 0.055 0.000 0.867 48 T HN 0.054 nan 8.240 nan 0.000 0.513 49 L N 1.031 122.292 121.223 0.063 0.000 2.068 49 L HA 0.245 4.585 4.340 -0.000 0.000 0.204 49 L C 2.947 179.848 176.870 0.051 0.000 1.076 49 L CA 1.929 56.800 54.840 0.051 0.000 0.753 49 L CB -1.604 40.487 42.059 0.053 0.000 0.910 49 L HN 0.406 nan 8.230 nan 0.000 0.439 50 A N -0.362 122.498 122.820 0.067 0.000 1.873 50 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 50 A C 2.240 179.855 177.584 0.052 0.000 1.193 50 A CA 2.221 54.299 52.037 0.067 0.000 0.629 50 A CB -0.725 18.330 19.000 0.092 0.000 0.826 50 A HN 0.643 nan 8.150 nan 0.000 0.447 51 Q N -0.848 118.981 119.800 0.049 0.000 1.994 51 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 51 Q C 2.344 178.363 176.000 0.031 0.000 0.976 51 Q CA 1.400 57.225 55.803 0.038 0.000 0.828 51 Q CB -0.222 28.538 28.738 0.037 0.000 0.894 51 Q HN 0.632 nan 8.270 nan 0.000 0.432 52 R N 0.221 120.739 120.500 0.031 0.000 2.261 52 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 52 R C 2.074 178.386 176.300 0.020 0.000 1.141 52 R CA 1.648 57.763 56.100 0.024 0.000 1.001 52 R CB 0.024 30.339 30.300 0.025 0.000 0.866 52 R HN 0.398 nan 8.270 nan 0.000 0.468 53 S N -2.871 112.843 115.700 0.023 0.000 2.545 53 S HA 0.204 4.674 4.470 -0.000 0.000 0.232 53 S C 1.621 176.233 174.600 0.019 0.000 1.070 53 S CA 0.357 58.568 58.200 0.018 0.000 0.923 53 S CB 0.588 63.799 63.200 0.018 0.000 0.806 53 S HN 0.440 nan 8.310 nan 0.000 0.506 54 G N 2.252 111.066 108.800 0.025 0.000 2.353 54 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.258 54 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.258 54 G C 0.297 175.212 174.900 0.025 0.000 1.013 54 G CA 0.518 45.633 45.100 0.024 0.000 0.622 54 G HN 0.495 nan 8.290 nan 0.000 0.535 55 K N 1.694 122.108 120.400 0.023 0.000 2.146 55 K HA 0.350 4.670 4.320 -0.000 0.000 0.220 55 K C 1.091 177.709 176.600 0.031 0.000 1.227 55 K CA 0.866 57.166 56.287 0.023 0.000 1.185 55 K CB -0.211 32.299 32.500 0.017 0.000 1.333 55 K HN 0.839 nan 8.250 nan 0.000 0.242 56 S N 0.723 116.444 115.700 0.035 0.000 3.118 56 S HA -0.324 4.146 4.470 -0.000 0.000 0.631 56 S C 1.075 175.711 174.600 0.061 0.000 2.944 56 S CA 1.813 60.040 58.200 0.046 0.000 3.398 56 S CB -0.375 62.850 63.200 0.043 0.000 0.312 56 S HN 0.799 nan 8.310 nan 0.000 1.625 57 E N -0.727 119.519 120.200 0.077 0.000 3.001 57 E HA 0.363 4.713 4.350 -0.000 0.000 0.211 57 E C 1.880 178.520 176.600 0.066 0.000 1.026 57 E CA 0.751 57.211 56.400 0.099 0.000 1.614 57 E CB -0.800 29.004 29.700 0.174 0.000 1.672 57 E HN 0.502 nan 8.360 nan 0.000 0.869 58 L N 1.483 122.750 121.223 0.075 0.000 1.989 58 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 58 L C 1.891 178.768 176.870 0.012 0.000 1.071 58 L CA 2.236 57.088 54.840 0.021 0.000 0.749 58 L CB -0.816 41.275 42.059 0.054 0.000 0.890 58 L HN 0.280 nan 8.230 nan 0.000 0.431 59 E N 0.468 120.690 120.200 0.036 0.000 2.465 59 E HA 0.163 4.513 4.350 -0.000 0.000 0.191 59 E C 1.818 178.443 176.600 0.043 0.000 1.053 59 E CA 0.504 56.929 56.400 0.042 0.000 0.869 59 E CB 0.145 29.863 29.700 0.030 0.000 0.977 59 E HN 0.390 nan 8.360 nan 0.000 0.483 60 A N 1.269 124.117 122.820 0.048 0.000 1.897 60 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 60 A C 1.822 179.422 177.584 0.026 0.000 1.181 60 A CA 0.754 52.811 52.037 0.033 0.000 0.620 60 A CB -0.635 18.388 19.000 0.039 0.000 0.821 60 A HN 0.394 nan 8.150 nan 0.000 0.443 61 F N 0.783 120.657 119.950 -0.126 0.000 2.031 61 F HA -0.172 4.355 4.527 -0.000 0.000 0.295 61 F C 2.353 178.061 175.800 -0.154 0.000 1.133 61 F CA 2.280 60.167 58.000 -0.190 0.000 1.188 61 F CB -0.235 38.605 39.000 -0.266 0.000 0.974 61 F HN 0.255 nan 8.300 nan 0.000 0.473 62 E N 0.730 121.057 120.200 0.212 0.000 2.045 62 E HA -0.247 4.103 4.350 -0.000 0.000 0.212 62 E C 2.336 178.919 176.600 -0.028 0.000 1.039 62 E CA 2.224 58.686 56.400 0.105 0.000 0.860 62 E CB -1.007 28.744 29.700 0.086 0.000 0.776 62 E HN 0.303 nan 8.360 nan 0.000 0.467 63 V N 1.433 121.334 119.914 -0.021 0.000 2.231 63 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 63 V C 2.612 178.664 176.094 -0.071 0.000 1.058 63 V CA 2.710 64.989 62.300 -0.035 0.000 1.022 63 V CB -1.143 30.668 31.823 -0.021 0.000 0.640 63 V HN 0.473 nan 8.190 nan 0.000 0.445 64 A N -0.759 121.996 122.820 -0.108 0.000 2.019 64 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 64 A C 2.120 179.594 177.584 -0.184 0.000 1.164 64 A CA 1.932 53.890 52.037 -0.132 0.000 0.644 64 A CB -0.496 18.417 19.000 -0.146 0.000 0.805 64 A HN 0.517 nan 8.150 nan 0.000 0.449 65 L N -0.367 120.690 121.223 -0.277 0.000 2.240 65 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 65 L C 1.974 178.766 176.870 -0.131 0.000 1.106 65 L CA 2.106 56.760 54.840 -0.311 0.000 0.793 65 L CB -0.283 41.474 42.059 -0.503 0.000 0.927 65 L HN 0.516 nan 8.230 nan 0.000 0.446 66 E N -0.955 119.196 120.200 -0.083 0.000 2.478 66 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 66 E C 1.414 178.007 176.600 -0.011 0.000 1.046 66 E CA 0.384 56.766 56.400 -0.030 0.000 0.870 66 E CB 0.079 29.768 29.700 -0.019 0.000 0.818 66 E HN 0.599 nan 8.360 nan 0.000 0.527 67 N N -0.364 118.324 118.700 -0.021 0.000 2.305 67 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 67 N C 1.847 177.385 175.510 0.046 0.000 1.019 67 N CA 1.133 54.184 53.050 0.001 0.000 0.869 67 N CB 0.250 38.728 38.487 -0.016 0.000 1.000 67 N HN 0.069 nan 8.380 nan 0.000 0.431 68 V N 1.168 121.119 119.914 0.062 0.000 2.427 68 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 68 V C 1.091 177.339 176.094 0.256 0.000 1.051 68 V CA 0.387 62.795 62.300 0.180 0.000 1.048 68 V CB -0.651 31.292 31.823 0.200 0.000 0.666 68 V HN 0.167 nan 8.190 nan 0.000 0.456 69 R N 2.115 122.698 120.500 0.138 0.000 2.669 69 R HA -0.084 4.256 4.340 -0.000 0.000 0.283 69 R C -2.184 174.254 176.300 0.229 0.000 0.851 69 R CA -0.053 56.124 56.100 0.129 0.000 1.126 69 R CB -0.328 30.011 30.300 0.064 0.000 0.883 69 R HN 0.395 nan 8.270 nan 0.000 0.418 70 P HA 0.230 nan 4.420 nan 0.000 0.283 70 P C -0.609 176.817 177.300 0.210 0.000 1.271 70 P CA -0.465 62.816 63.100 0.302 0.000 0.841 70 P CB 1.866 33.744 31.700 0.297 0.000 1.122 71 T N -1.094 113.595 114.554 0.224 0.000 3.019 71 T HA 0.198 4.548 4.350 -0.000 0.000 0.247 71 T C 0.763 175.502 174.700 0.064 0.000 0.992 71 T CA 0.424 62.638 62.100 0.190 0.000 1.036 71 T CB 0.048 69.109 68.868 0.321 0.000 1.063 71 T HN 0.461 nan 8.240 nan 0.000 0.476 72 V N 0.063 119.932 119.914 -0.074 0.000 3.165 72 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 72 V C -1.411 174.601 176.094 -0.137 0.000 1.267 72 V CA -1.259 60.995 62.300 -0.077 0.000 1.067 72 V CB 2.350 34.151 31.823 -0.036 0.000 1.082 72 V HN 0.505 nan 8.190 nan 0.000 0.451 73 E N 0.115 120.272 120.200 -0.070 0.000 2.090 73 E HA 0.725 5.075 4.350 -0.000 0.000 0.221 73 E C -1.560 175.016 176.600 -0.039 0.000 1.323 73 E CA -0.763 55.601 56.400 -0.059 0.000 0.934 73 E CB 1.975 31.672 29.700 -0.005 0.000 1.828 73 E HN 1.498 nan 8.360 nan 0.000 0.519 74 V N -1.466 118.429 119.914 -0.031 0.000 2.656 74 V HA 0.707 4.827 4.120 -0.000 0.000 0.307 74 V C -0.812 175.270 176.094 -0.021 0.000 1.051 74 V CA -0.861 61.417 62.300 -0.036 0.000 0.893 74 V CB 1.554 33.342 31.823 -0.059 0.000 0.999 74 V HN 0.752 nan 8.190 nan 0.000 0.426 75 K N 2.793 123.181 120.400 -0.020 0.000 2.507 75 K HA 0.524 4.844 4.320 -0.000 0.000 0.253 75 K C -0.296 176.294 176.600 -0.016 0.000 0.969 75 K CA -0.246 56.035 56.287 -0.009 0.000 0.908 75 K CB 1.580 34.083 32.500 0.004 0.000 1.127 75 K HN 0.860 nan 8.250 nan 0.000 0.437 76 S N 3.627 119.316 115.700 -0.018 0.000 2.537 76 S HA 0.095 4.565 4.470 -0.000 0.000 0.286 76 S C 0.936 175.536 174.600 -0.000 0.000 1.299 76 S CA -0.477 57.711 58.200 -0.020 0.000 1.067 76 S CB 1.037 64.227 63.200 -0.017 0.000 0.864 76 S HN 0.591 nan 8.310 nan 0.000 0.494 77 R N 1.503 122.010 120.500 0.012 0.000 2.123 77 R HA 0.190 4.530 4.340 -0.000 0.000 0.209 77 R C 0.013 176.332 176.300 0.032 0.000 1.078 77 R CA 0.108 56.230 56.100 0.038 0.000 1.028 77 R CB -0.136 30.215 30.300 0.085 0.000 0.939 77 R HN 0.509 nan 8.270 nan 0.000 0.463 78 R N 1.401 121.924 120.500 0.038 0.000 2.884 78 R HA -0.134 4.206 4.340 -0.000 0.000 0.251 78 R C 0.854 177.154 176.300 -0.000 0.000 0.870 78 R CA 0.233 56.347 56.100 0.024 0.000 0.647 78 R CB -2.012 28.295 30.300 0.012 0.000 1.415 78 R HN 0.094 nan 8.270 nan 0.000 0.513 79 V N -0.330 119.569 119.914 -0.026 0.000 2.365 79 V HA 0.087 4.207 4.120 -0.000 0.000 0.232 79 V C 1.530 177.574 176.094 -0.084 0.000 1.065 79 V CA 1.808 64.065 62.300 -0.071 0.000 1.054 79 V CB -0.004 31.733 31.823 -0.143 0.000 0.685 79 V HN 0.623 nan 8.190 nan 0.000 0.480 80 G N -1.203 107.518 108.800 -0.133 0.000 2.938 80 G HA2 0.489 4.449 3.960 -0.000 0.000 0.308 80 G HA3 0.489 4.449 3.960 -0.000 0.000 0.308 80 G C 0.787 175.648 174.900 -0.065 0.000 1.422 80 G CA 0.273 45.316 45.100 -0.096 0.000 1.071 80 G HN 0.994 nan 8.290 nan 0.000 0.530 81 G N 1.047 109.832 108.800 -0.026 0.000 2.200 81 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.268 81 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.268 81 G C 0.492 175.410 174.900 0.031 0.000 0.986 81 G CA 0.847 45.949 45.100 0.002 0.000 0.677 81 G HN 1.232 nan 8.290 nan 0.000 0.532 82 S N -1.624 114.099 115.700 0.037 0.000 2.547 82 S HA 0.578 5.048 4.470 -0.000 0.000 0.281 82 S C 0.830 175.520 174.600 0.150 0.000 1.118 82 S CA 0.143 58.425 58.200 0.138 0.000 0.947 82 S CB 1.986 65.360 63.200 0.290 0.000 1.053 82 S HN 0.181 nan 8.310 nan 0.000 0.482 83 T N 1.327 115.965 114.554 0.139 0.000 2.915 83 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 83 T C 0.129 174.901 174.700 0.120 0.000 1.071 83 T CA 0.792 62.942 62.100 0.083 0.000 1.132 83 T CB -0.583 68.296 68.868 0.019 0.000 0.878 83 T HN 0.688 nan 8.240 nan 0.000 0.479 84 Y N 1.853 122.115 120.300 -0.063 0.000 2.935 84 Y HA -0.255 4.295 4.550 -0.000 0.000 0.218 84 Y C 0.834 176.570 175.900 -0.274 0.000 1.121 84 Y CA -0.069 57.975 58.100 -0.093 0.000 1.022 84 Y CB -1.474 37.060 38.460 0.123 0.000 1.179 84 Y HN 0.424 nan 8.280 nan 0.000 0.541 85 Q N -0.153 119.467 119.800 -0.300 0.000 2.324 85 Q HA 0.424 4.764 4.340 -0.000 0.000 0.257 85 Q C -0.614 175.198 176.000 -0.312 0.000 1.080 85 Q CA -0.508 55.161 55.803 -0.224 0.000 0.907 85 Q CB 0.976 29.620 28.738 -0.157 0.000 1.274 85 Q HN 0.225 nan 8.270 nan 0.000 0.434 86 V N 7.066 126.899 119.914 -0.134 0.000 2.583 86 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 86 V C -1.735 174.342 176.094 -0.028 0.000 1.051 86 V CA -1.605 60.669 62.300 -0.043 0.000 1.010 86 V CB 1.123 33.001 31.823 0.090 0.000 0.988 86 V HN 0.865 nan 8.190 nan 0.000 0.478 87 P HA 0.272 nan 4.420 nan 0.000 0.280 87 P C -0.867 176.444 177.300 0.018 0.000 1.244 87 P CA 0.106 63.204 63.100 -0.003 0.000 0.784 87 P CB 1.957 33.664 31.700 0.012 0.000 0.913 88 V N 2.728 122.647 119.914 0.008 0.000 3.040 88 V HA 0.334 4.454 4.120 -0.000 0.000 0.312 88 V C -0.885 175.216 176.094 0.012 0.000 1.115 88 V CA -0.940 61.370 62.300 0.017 0.000 0.998 88 V CB 2.341 34.174 31.823 0.017 0.000 1.042 88 V HN 0.353 nan 8.190 nan 0.000 0.433 89 E N 2.973 123.184 120.200 0.020 0.000 2.180 89 E HA 0.348 4.698 4.350 -0.000 0.000 0.283 89 E C -0.327 176.284 176.600 0.018 0.000 1.061 89 E CA 0.044 56.457 56.400 0.021 0.000 0.861 89 E CB 1.421 31.137 29.700 0.027 0.000 1.056 89 E HN 0.538 nan 8.360 nan 0.000 0.407 90 V N 4.310 124.234 119.914 0.017 0.000 2.843 90 V HA 0.094 4.214 4.120 -0.000 0.000 0.305 90 V C 0.233 176.337 176.094 0.016 0.000 1.065 90 V CA -0.124 62.186 62.300 0.016 0.000 1.116 90 V CB 0.570 32.405 31.823 0.021 0.000 0.968 90 V HN 0.630 nan 8.190 nan 0.000 0.487 91 R N 5.442 125.948 120.500 0.009 0.000 2.500 91 R HA 0.346 4.686 4.340 -0.000 0.000 0.275 91 R C -2.354 173.949 176.300 0.006 0.000 1.051 91 R CA -1.750 54.355 56.100 0.008 0.000 1.088 91 R CB 0.506 30.809 30.300 0.005 0.000 1.063 91 R HN 0.533 nan 8.270 nan 0.000 0.511 92 P HA 0.012 nan 4.420 nan 0.000 0.235 92 P C 0.022 177.323 177.300 0.002 0.000 1.765 92 P CA 0.370 63.474 63.100 0.008 0.000 1.034 92 P CB 0.128 31.835 31.700 0.011 0.000 1.984 93 V N -1.241 118.669 119.914 -0.006 0.000 3.153 93 V HA 0.026 4.146 4.120 -0.000 0.000 0.248 93 V C 1.956 178.037 176.094 -0.022 0.000 1.789 93 V CA 0.059 62.353 62.300 -0.010 0.000 0.974 93 V CB -0.745 31.075 31.823 -0.006 0.000 0.955 93 V HN 0.225 nan 8.190 nan 0.000 0.371 94 R N 1.275 121.758 120.500 -0.029 0.000 2.057 94 R HA 0.157 4.497 4.340 -0.000 0.000 0.224 94 R C 2.309 178.559 176.300 -0.084 0.000 1.136 94 R CA 1.271 57.340 56.100 -0.052 0.000 0.968 94 R CB -0.211 30.065 30.300 -0.040 0.000 0.863 94 R HN 0.469 nan 8.270 nan 0.000 0.433 95 R N 1.187 121.652 120.500 -0.059 0.000 2.288 95 R HA -0.322 4.018 4.340 -0.000 0.000 0.239 95 R C 2.023 178.251 176.300 -0.120 0.000 1.109 95 R CA 2.956 59.019 56.100 -0.062 0.000 0.896 95 R CB -0.810 29.483 30.300 -0.012 0.000 0.967 95 R HN 0.546 nan 8.270 nan 0.000 0.420 96 N N 0.417 119.072 118.700 -0.075 0.000 2.011 96 N HA -0.258 4.482 4.740 -0.000 0.000 0.199 96 N C 1.746 177.181 175.510 -0.125 0.000 1.047 96 N CA 2.073 55.080 53.050 -0.071 0.000 0.863 96 N CB -1.159 37.322 38.487 -0.010 0.000 1.056 96 N HN 0.468 nan 8.380 nan 0.000 0.427 97 A N 1.732 124.484 122.820 -0.112 0.000 1.896 97 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 97 A C 2.667 180.083 177.584 -0.281 0.000 1.206 97 A CA 1.882 53.843 52.037 -0.127 0.000 0.647 97 A CB -1.146 17.794 19.000 -0.100 0.000 0.828 97 A HN 0.330 nan 8.150 nan 0.000 0.455 98 L N -1.061 119.887 121.223 -0.459 0.000 1.970 98 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 98 L C 3.174 179.270 176.870 -1.290 0.000 1.071 98 L CA 1.354 55.602 54.840 -0.988 0.000 0.751 98 L CB -0.691 40.683 42.059 -1.142 0.000 0.889 98 L HN 0.482 nan 8.230 nan 0.000 0.432 99 A N -0.076 122.227 122.820 -0.862 0.000 1.915 99 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 99 A C 2.288 179.751 177.584 -0.201 0.000 1.198 99 A CA 2.531 54.345 52.037 -0.372 0.000 0.647 99 A CB -0.643 18.266 19.000 -0.151 0.000 0.825 99 A HN 0.437 nan 8.150 nan 0.000 0.456 100 M N -1.759 117.747 119.600 -0.156 0.000 2.086 100 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 100 M C 2.465 178.808 176.300 0.072 0.000 1.067 100 M CA 2.081 57.421 55.300 0.067 0.000 1.116 100 M CB -0.514 32.224 32.600 0.230 0.000 1.348 100 M HN 0.524 nan 8.290 nan 0.000 0.407 101 R N 0.198 120.621 120.500 -0.128 0.000 2.073 101 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 101 R C 2.065 178.392 176.300 0.045 0.000 1.134 101 R CA 1.843 57.884 56.100 -0.099 0.000 0.952 101 R CB -0.132 30.050 30.300 -0.197 0.000 0.850 101 R HN 0.420 nan 8.270 nan 0.000 0.433 102 W N 0.668 121.988 121.300 0.034 0.000 2.374 102 W HA -0.107 4.553 4.660 -0.000 0.000 0.288 102 W C 1.952 178.487 176.519 0.026 0.000 1.218 102 W CA 0.389 57.745 57.345 0.020 0.000 1.245 102 W CB -0.749 28.716 29.460 0.009 0.000 1.126 102 W HN 0.183 nan 8.180 nan 0.000 0.545 103 I N -0.388 120.319 120.570 0.229 0.000 2.202 103 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 103 I C 2.197 178.418 176.117 0.174 0.000 1.091 103 I CA 1.132 62.531 61.300 0.165 0.000 1.368 103 I CB -0.790 37.272 38.000 0.104 0.000 1.058 103 I HN -0.279 nan 8.210 nan 0.000 0.410 104 V N 0.384 120.403 119.914 0.175 0.000 2.488 104 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 104 V C 2.369 178.496 176.094 0.055 0.000 1.046 104 V CA 1.569 63.916 62.300 0.077 0.000 1.053 104 V CB -0.528 31.256 31.823 -0.066 0.000 0.679 104 V HN 0.464 nan 8.190 nan 0.000 0.458 105 E N 0.394 120.645 120.200 0.086 0.000 2.481 105 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 105 E C 1.785 178.435 176.600 0.083 0.000 1.047 105 E CA 0.982 57.431 56.400 0.082 0.000 0.867 105 E CB 0.297 30.067 29.700 0.117 0.000 0.858 105 E HN 0.545 nan 8.360 nan 0.000 0.513 106 A N 0.199 123.076 122.820 0.095 0.000 2.140 106 A HA 0.404 4.724 4.320 -0.000 0.000 0.209 106 A C 2.076 179.690 177.584 0.050 0.000 1.181 106 A CA 0.630 52.707 52.037 0.068 0.000 0.824 106 A CB 0.138 19.183 19.000 0.075 0.000 0.879 106 A HN 0.245 nan 8.150 nan 0.000 0.480 107 A N -0.252 122.602 122.820 0.057 0.000 2.169 107 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 107 A C 2.003 179.606 177.584 0.032 0.000 1.153 107 A CA 1.337 53.402 52.037 0.046 0.000 0.756 107 A CB -0.298 18.738 19.000 0.061 0.000 0.813 107 A HN 0.347 nan 8.150 nan 0.000 0.471 108 R N 0.626 121.143 120.500 0.028 0.000 2.073 108 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 108 R C 1.156 177.466 176.300 0.016 0.000 1.120 108 R CA 1.359 57.468 56.100 0.016 0.000 0.967 108 R CB -0.114 30.193 30.300 0.012 0.000 0.862 108 R HN 0.184 nan 8.270 nan 0.000 0.436 109 K N 1.046 121.459 120.400 0.020 0.000 2.522 109 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 109 K C 0.203 176.811 176.600 0.013 0.000 1.026 109 K CA 0.003 56.299 56.287 0.015 0.000 1.119 109 K CB -0.011 32.499 32.500 0.015 0.000 0.856 109 K HN 0.163 nan 8.250 nan 0.000 0.513 110 R N 0.122 120.632 120.500 0.016 0.000 2.459 110 R HA 0.248 4.588 4.340 -0.000 0.000 0.281 110 R C -0.040 176.267 176.300 0.012 0.000 1.050 110 R CA -0.088 56.021 56.100 0.014 0.000 1.055 110 R CB 0.855 31.166 30.300 0.018 0.000 1.045 110 R HN 0.019 nan 8.270 nan 0.000 0.495 111 G N 3.010 111.816 108.800 0.010 0.000 4.190 111 G HA2 0.161 4.121 3.960 -0.000 0.000 0.328 111 G HA3 0.161 4.121 3.960 -0.000 0.000 0.328 111 G C -0.902 174.003 174.900 0.009 0.000 1.364 111 G CA -0.501 44.604 45.100 0.008 0.000 1.259 111 G HN 0.657 nan 8.290 nan 0.000 0.525 112 D N 0.407 120.814 120.400 0.012 0.000 2.976 112 D HA 0.366 5.006 4.640 -0.000 0.000 0.239 112 D C 1.331 177.639 176.300 0.012 0.000 1.198 112 D CA -0.131 53.877 54.000 0.012 0.000 1.171 112 D CB 0.680 41.490 40.800 0.016 0.000 1.012 112 D HN 0.009 nan 8.370 nan 0.000 0.318 113 K N -0.155 120.254 120.400 0.014 0.000 2.602 113 K HA 0.216 4.536 4.320 -0.000 0.000 0.245 113 K C 0.599 177.207 176.600 0.014 0.000 1.288 113 K CA -0.107 56.188 56.287 0.013 0.000 0.782 113 K CB -0.893 31.615 32.500 0.014 0.000 1.694 113 K HN 0.196 nan 8.250 nan 0.000 0.384 114 S N 0.942 116.652 115.700 0.018 0.000 2.601 114 S HA 0.120 4.590 4.470 -0.000 0.000 0.271 114 S C 1.210 175.822 174.600 0.020 0.000 1.305 114 S CA -0.336 57.876 58.200 0.019 0.000 1.022 114 S CB 0.690 63.904 63.200 0.023 0.000 0.940 114 S HN 0.260 nan 8.310 nan 0.000 0.525 115 M N 5.008 124.618 119.600 0.017 0.000 2.202 115 M HA 0.023 4.503 4.480 -0.000 0.000 0.262 115 M C 1.827 178.143 176.300 0.028 0.000 1.063 115 M CA 2.183 57.492 55.300 0.016 0.000 1.097 115 M CB -1.449 31.152 32.600 0.003 0.000 1.382 115 M HN 0.845 nan 8.290 nan 0.000 0.413 116 A N 0.424 123.263 122.820 0.033 0.000 1.851 116 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 116 A C 2.122 179.736 177.584 0.051 0.000 1.195 116 A CA 2.197 54.263 52.037 0.048 0.000 0.622 116 A CB -1.246 17.785 19.000 0.051 0.000 0.831 116 A HN 0.616 nan 8.150 nan 0.000 0.444 117 L N -1.236 120.011 121.223 0.041 0.000 1.989 117 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 117 L C 2.743 179.635 176.870 0.036 0.000 1.071 117 L CA 1.971 56.833 54.840 0.037 0.000 0.749 117 L CB -0.840 41.237 42.059 0.029 0.000 0.890 117 L HN 0.288 nan 8.230 nan 0.000 0.431 118 R N 0.139 120.658 120.500 0.032 0.000 2.139 118 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 118 R C 2.347 178.672 176.300 0.041 0.000 1.145 118 R CA 1.412 57.530 56.100 0.031 0.000 0.976 118 R CB -0.471 29.844 30.300 0.025 0.000 0.866 118 R HN 0.359 nan 8.270 nan 0.000 0.449 119 L N -0.045 121.210 121.223 0.054 0.000 2.007 119 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 119 L C 2.447 179.359 176.870 0.070 0.000 1.073 119 L CA 1.348 56.236 54.840 0.080 0.000 0.744 119 L CB -0.496 41.629 42.059 0.110 0.000 0.898 119 L HN 0.250 nan 8.230 nan 0.000 0.435 120 A N -0.056 122.803 122.820 0.064 0.000 1.958 120 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 120 A C 1.899 179.502 177.584 0.031 0.000 1.178 120 A CA 2.436 54.502 52.037 0.049 0.000 0.642 120 A CB -1.052 17.978 19.000 0.050 0.000 0.816 120 A HN 0.685 nan 8.150 nan 0.000 0.453 121 N N -1.224 117.493 118.700 0.030 0.000 2.396 121 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 121 N C 1.530 177.050 175.510 0.016 0.000 1.028 121 N CA 0.697 53.759 53.050 0.020 0.000 0.893 121 N CB 0.006 38.505 38.487 0.020 0.000 0.967 121 N HN 0.495 nan 8.380 nan 0.000 0.440 122 E N 1.000 121.213 120.200 0.022 0.000 2.057 122 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 122 E C 2.102 178.701 176.600 -0.002 0.000 0.969 122 E CA 0.084 56.496 56.400 0.019 0.000 0.812 122 E CB -0.192 29.531 29.700 0.039 0.000 0.777 122 E HN 0.175 nan 8.360 nan 0.000 0.455 123 L N 1.230 122.449 121.223 -0.007 0.000 1.997 123 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 123 L C 2.439 179.276 176.870 -0.055 0.000 1.074 123 L CA 1.805 56.609 54.840 -0.059 0.000 0.763 123 L CB -1.194 40.837 42.059 -0.046 0.000 0.890 123 L HN 0.099 nan 8.230 nan 0.000 0.434 124 S N -1.270 114.417 115.700 -0.023 0.000 2.428 124 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 124 S C 1.638 176.229 174.600 -0.016 0.000 1.014 124 S CA 1.001 59.191 58.200 -0.017 0.000 0.957 124 S CB -0.136 63.063 63.200 -0.001 0.000 0.784 124 S HN 0.457 nan 8.310 nan 0.000 0.499 125 D N 1.080 121.474 120.400 -0.011 0.000 2.178 125 D HA 0.054 4.694 4.640 -0.000 0.000 0.202 125 D C 1.894 178.185 176.300 -0.015 0.000 0.974 125 D CA 1.059 55.054 54.000 -0.009 0.000 0.841 125 D CB -0.220 40.579 40.800 -0.002 0.000 0.953 125 D HN 0.446 nan 8.370 nan 0.000 0.478 126 A N 0.431 123.235 122.820 -0.025 0.000 1.968 126 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 126 A C 2.332 179.894 177.584 -0.036 0.000 1.169 126 A CA 1.550 53.569 52.037 -0.031 0.000 0.638 126 A CB -0.588 18.382 19.000 -0.049 0.000 0.812 126 A HN 0.231 nan 8.150 nan 0.000 0.446 127 A N 0.952 123.748 122.820 -0.040 0.000 1.948 127 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 127 A C 1.473 179.043 177.584 -0.023 0.000 1.177 127 A CA 1.605 53.622 52.037 -0.035 0.000 0.636 127 A CB -0.510 18.473 19.000 -0.029 0.000 0.815 127 A HN 0.756 nan 8.150 nan 0.000 0.449 128 E N 1.306 121.495 120.200 -0.019 0.000 2.830 128 E HA 0.128 4.478 4.350 -0.000 0.000 0.225 128 E C -0.744 175.847 176.600 -0.015 0.000 1.109 128 E CA -0.608 55.783 56.400 -0.015 0.000 1.392 128 E CB -0.671 29.023 29.700 -0.011 0.000 1.349 128 E HN 0.590 nan 8.360 nan 0.000 0.433 129 N N 3.185 121.875 118.700 -0.017 0.000 2.524 129 N HA -0.289 4.451 4.740 -0.000 0.000 0.329 129 N C -0.128 175.374 175.510 -0.014 0.000 1.153 129 N CA 1.335 54.376 53.050 -0.015 0.000 0.804 129 N CB -0.238 38.240 38.487 -0.015 0.000 1.031 129 N HN 0.758 nan 8.380 nan 0.000 0.574 130 K N -0.659 119.733 120.400 -0.013 0.000 2.659 130 K HA 0.200 4.520 4.320 -0.000 0.000 0.161 130 K C 0.428 177.021 176.600 -0.012 0.000 1.250 130 K CA -0.226 56.053 56.287 -0.013 0.000 1.148 130 K CB -0.196 32.297 32.500 -0.012 0.000 1.018 130 K HN 0.349 nan 8.250 nan 0.000 0.487 131 G N 0.552 109.346 108.800 -0.009 0.000 2.606 131 G HA2 0.276 4.236 3.960 -0.000 0.000 0.262 131 G HA3 0.276 4.236 3.960 -0.000 0.000 0.262 131 G C 0.571 175.464 174.900 -0.011 0.000 1.394 131 G CA -0.071 45.026 45.100 -0.006 0.000 1.044 131 G HN 0.005 nan 8.290 nan 0.000 0.553 132 T N 0.712 115.263 114.554 -0.005 0.000 2.732 132 T HA 0.012 4.362 4.350 -0.000 0.000 0.261 132 T C 2.766 177.449 174.700 -0.027 0.000 1.040 132 T CA 1.679 63.769 62.100 -0.018 0.000 1.145 132 T CB -0.512 68.353 68.868 -0.005 0.000 0.866 132 T HN 0.570 nan 8.240 nan 0.000 0.427 133 A N 2.119 124.950 122.820 0.019 0.000 1.865 133 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 133 A C 2.695 180.294 177.584 0.026 0.000 1.191 133 A CA 2.086 54.163 52.037 0.067 0.000 0.623 133 A CB -1.309 17.782 19.000 0.151 0.000 0.826 133 A HN 0.529 nan 8.150 nan 0.000 0.444 134 V N -1.685 118.244 119.914 0.024 0.000 2.720 134 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 134 V C 2.114 178.189 176.094 -0.032 0.000 1.082 134 V CA 2.763 65.072 62.300 0.014 0.000 1.101 134 V CB -0.822 31.004 31.823 0.005 0.000 0.693 134 V HN 0.464 nan 8.190 nan 0.000 0.479 135 K N 1.193 121.556 120.400 -0.062 0.000 2.296 135 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 135 K C 2.019 178.526 176.600 -0.155 0.000 1.048 135 K CA 1.333 57.569 56.287 -0.085 0.000 0.966 135 K CB -0.325 32.132 32.500 -0.072 0.000 0.754 135 K HN 0.458 nan 8.250 nan 0.000 0.466 136 K N 0.637 120.879 120.400 -0.263 0.000 2.283 136 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 136 K C 1.923 178.246 176.600 -0.460 0.000 1.048 136 K CA 1.022 57.005 56.287 -0.507 0.000 0.948 136 K CB -0.072 31.828 32.500 -1.000 0.000 0.742 136 K HN 0.127 nan 8.250 nan 0.000 0.458 137 R N 0.349 120.717 120.500 -0.221 0.000 2.090 137 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 137 R C 0.203 176.551 176.300 0.080 0.000 1.110 137 R CA 1.122 57.233 56.100 0.019 0.000 0.973 137 R CB 0.139 30.506 30.300 0.112 0.000 0.869 137 R HN 0.083 nan 8.270 nan 0.000 0.440 138 E N 0.640 120.829 120.200 -0.018 0.000 2.303 138 E HA 0.017 4.367 4.350 -0.000 0.000 0.211 138 E C -0.515 176.059 176.600 -0.043 0.000 1.223 138 E CA 0.304 56.695 56.400 -0.014 0.000 1.344 138 E CB 0.725 30.406 29.700 -0.032 0.000 1.299 138 E HN 0.313 nan 8.360 nan 0.000 0.441 139 D N -1.680 118.678 120.400 -0.070 0.000 2.135 139 D HA 0.009 4.649 4.640 -0.000 0.000 0.318 139 D C 1.655 177.895 176.300 -0.099 0.000 1.109 139 D CA 0.124 54.066 54.000 -0.097 0.000 0.952 139 D CB 0.445 41.152 40.800 -0.154 0.000 1.816 139 D HN -0.031 nan 8.370 nan 0.000 0.528 140 V N 0.728 120.558 119.914 -0.140 0.000 2.407 140 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 140 V C 1.741 177.743 176.094 -0.153 0.000 1.041 140 V CA 1.584 63.787 62.300 -0.163 0.000 1.040 140 V CB -0.533 31.159 31.823 -0.218 0.000 0.671 140 V HN 0.234 nan 8.190 nan 0.000 0.455 141 H N -0.508 118.537 119.070 -0.041 0.000 2.524 141 H HA 0.028 4.584 4.556 -0.000 0.000 0.282 141 H C 2.435 177.748 175.328 -0.025 0.000 1.016 141 H CA 0.822 56.858 56.048 -0.020 0.000 1.270 141 H CB 0.100 29.854 29.762 -0.014 0.000 1.394 141 H HN 0.131 nan 8.280 nan 0.000 0.568 142 R N -0.232 120.303 120.500 0.057 0.000 2.075 142 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 142 R C 2.153 178.448 176.300 -0.008 0.000 1.114 142 R CA 0.920 57.031 56.100 0.017 0.000 0.972 142 R CB -0.373 29.923 30.300 -0.007 0.000 0.869 142 R HN 0.350 nan 8.270 nan 0.000 0.437 143 M N 0.671 120.252 119.600 -0.032 0.000 2.175 143 M HA 0.014 4.494 4.480 -0.000 0.000 0.264 143 M C 0.902 177.177 176.300 -0.041 0.000 1.063 143 M CA 1.000 56.272 55.300 -0.047 0.000 1.119 143 M CB -0.144 32.417 32.600 -0.065 0.000 1.377 143 M HN 0.044 nan 8.290 nan 0.000 0.415 144 A N -0.316 122.483 122.820 -0.034 0.000 2.267 144 A HA 0.219 4.539 4.320 -0.000 0.000 0.271 144 A C 0.895 178.493 177.584 0.024 0.000 1.131 144 A CA 0.291 52.321 52.037 -0.011 0.000 0.818 144 A CB -0.174 18.811 19.000 -0.025 0.000 1.118 144 A HN 0.612 nan 8.150 nan 0.000 0.501 145 E N -2.965 117.260 120.200 0.043 0.000 3.426 145 E HA -0.331 4.019 4.350 -0.000 0.000 0.291 145 E C 0.678 177.300 176.600 0.037 0.000 0.898 145 E CA 1.234 57.664 56.400 0.049 0.000 0.970 145 E CB -1.329 28.409 29.700 0.064 0.000 1.489 145 E HN 1.020 nan 8.360 nan 0.000 0.461 146 A N -0.205 122.633 122.820 0.030 0.000 1.876 146 A HA 0.210 4.530 4.320 -0.000 0.000 0.193 146 A C 1.204 178.816 177.584 0.047 0.000 1.883 146 A CA 0.480 52.533 52.037 0.026 0.000 1.052 146 A CB -0.050 18.952 19.000 0.003 0.000 1.049 146 A HN 0.227 nan 8.150 nan 0.000 0.615 147 N N 0.355 119.061 118.700 0.011 0.000 2.680 147 N HA -0.069 4.671 4.740 -0.000 0.000 0.197 147 N C 1.279 176.870 175.510 0.135 0.000 1.288 147 N CA 0.513 53.566 53.050 0.006 0.000 0.924 147 N CB -0.096 38.291 38.487 -0.168 0.000 1.025 147 N HN 0.510 nan 8.380 nan 0.000 0.447 148 K N 1.009 121.473 120.400 0.107 0.000 2.360 148 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 148 K C 1.707 178.384 176.600 0.127 0.000 1.046 148 K CA 0.671 57.020 56.287 0.102 0.000 0.945 148 K CB 0.060 32.600 32.500 0.065 0.000 0.750 148 K HN 0.145 nan 8.250 nan 0.000 0.464 149 A N 0.025 122.945 122.820 0.167 0.000 2.209 149 A HA -0.006 4.314 4.320 -0.000 0.000 0.212 149 A C 0.459 178.037 177.584 -0.010 0.000 1.158 149 A CA 0.507 52.582 52.037 0.064 0.000 0.742 149 A CB -0.275 18.730 19.000 0.009 0.000 0.790 149 A HN 0.282 nan 8.150 nan 0.000 0.472 150 F N 0.413 120.346 119.950 -0.028 0.000 2.987 150 F HA 0.526 5.053 4.527 0.000 0.000 0.302 150 F C 1.208 177.012 175.800 0.007 0.000 1.221 150 F CA -0.664 57.328 58.000 -0.015 0.000 1.307 150 F CB -0.556 38.428 39.000 -0.026 0.000 1.108 150 F HN 0.217 nan 8.300 nan 0.000 0.521 151 A N 0.000 122.886 122.820 0.110 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 151 A CA 0.000 52.085 52.037 0.080 0.000 0.836 151 A CB 0.000 19.028 19.000 0.047 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486