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 3gus_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 0.000 177.243 177.300 -0.095 0.000 1.155 1 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 P HA 0.048 nan 4.420 nan 0.000 0.231 2 P C -0.410 176.698 177.300 -0.320 0.000 1.168 2 P CA 0.881 63.796 63.100 -0.309 0.000 0.779 2 P CB 0.200 31.621 31.700 -0.465 0.000 0.844 3 Y N 0.016 120.283 120.300 -0.054 0.000 2.342 3 Y HA 0.504 5.057 4.550 0.006 0.000 0.334 3 Y C 0.672 176.471 175.900 -0.169 0.000 1.067 3 Y CA -0.744 57.238 58.100 -0.196 0.000 1.128 3 Y CB 1.248 39.706 38.460 -0.002 0.000 1.200 3 Y HN -0.322 nan 8.280 nan 0.000 0.464 4 T N 2.873 117.278 114.554 -0.249 0.000 2.879 4 T HA 0.494 4.846 4.350 0.005 0.000 0.290 4 T C -0.997 173.610 174.700 -0.154 0.000 0.993 4 T CA -0.670 61.367 62.100 -0.106 0.000 0.975 4 T CB 1.276 70.082 68.868 -0.103 0.000 0.981 4 T HN 0.271 nan 8.240 nan 0.000 0.439 5 V N 3.853 123.853 119.914 0.143 0.000 2.370 5 V HA 0.437 4.560 4.120 0.005 0.000 0.279 5 V C -0.169 176.016 176.094 0.153 0.000 1.029 5 V CA -0.668 61.756 62.300 0.206 0.000 0.870 5 V CB 1.521 33.517 31.823 0.289 0.000 0.984 5 V HN 0.725 nan 8.190 nan 0.000 0.451 6 V N 6.393 126.371 119.914 0.107 0.000 2.334 6 V HA 0.578 4.700 4.120 0.005 0.000 0.281 6 V C -0.778 175.382 176.094 0.109 0.000 1.016 6 V CA -0.488 61.859 62.300 0.078 0.000 0.832 6 V CB 0.977 32.824 31.823 0.040 0.000 0.999 6 V HN 0.767 nan 8.190 nan 0.000 0.439 7 Y N 4.165 124.379 120.300 -0.143 0.000 2.656 7 Y HA 0.617 5.169 4.550 0.004 0.000 0.334 7 Y C -0.625 175.094 175.900 -0.303 0.000 1.179 7 Y CA -2.050 55.895 58.100 -0.258 0.000 1.050 7 Y CB 1.487 39.913 38.460 -0.055 0.000 1.308 7 Y HN 0.495 nan 8.280 nan 0.000 0.456 8 F N 4.138 123.706 119.950 -0.636 0.000 2.539 8 F HA 0.264 4.795 4.527 0.005 0.000 0.340 8 F C -1.633 173.974 175.800 -0.323 0.000 1.185 8 F CA -1.643 56.039 58.000 -0.529 0.000 1.333 8 F CB -0.056 38.519 39.000 -0.709 0.000 1.152 8 F HN 0.191 nan 8.300 nan 0.000 0.602 9 P HA 0.144 nan 4.420 nan 0.000 0.230 9 P C -0.904 176.412 177.300 0.026 0.000 1.791 9 P CA 0.472 63.596 63.100 0.041 0.000 1.020 9 P CB 0.089 31.812 31.700 0.038 0.000 1.977 10 V N 2.444 122.389 119.914 0.052 0.000 3.048 10 V HA 0.286 4.409 4.120 0.005 0.000 0.303 10 V C 1.554 177.785 176.094 0.228 0.000 1.214 10 V CA -0.771 61.574 62.300 0.076 0.000 0.984 10 V CB 2.627 34.457 31.823 0.011 0.000 1.054 10 V HN 0.121 nan 8.190 nan 0.000 0.430 11 R N 1.899 122.485 120.500 0.144 0.000 2.056 11 R HA 0.177 4.520 4.340 0.005 0.000 0.227 11 R C 1.614 178.076 176.300 0.270 0.000 1.149 11 R CA 1.248 57.436 56.100 0.146 0.000 0.937 11 R CB -0.503 29.777 30.300 -0.034 0.000 0.835 11 R HN 1.157 nan 8.270 nan 0.000 0.430 12 G N 1.037 109.987 108.800 0.249 0.000 2.652 12 G HA2 -0.412 3.551 3.960 0.005 0.000 0.318 12 G HA3 -0.412 3.551 3.960 0.005 0.000 0.318 12 G C 0.524 175.542 174.900 0.196 0.000 1.295 12 G CA 0.911 46.197 45.100 0.310 0.000 0.999 12 G HN 0.419 nan 8.290 nan 0.000 0.548 13 R N -0.725 119.873 120.500 0.164 0.000 2.313 13 R HA 0.240 4.583 4.340 0.005 0.000 0.199 13 R C 1.863 178.021 176.300 -0.237 0.000 0.958 13 R CA 0.666 56.749 56.100 -0.028 0.000 1.047 13 R CB -0.318 29.985 30.300 0.004 0.000 0.955 13 R HN 0.405 nan 8.270 nan 0.000 0.481 14 C N -0.884 118.218 119.300 -0.330 0.000 2.926 14 C HA 0.287 4.750 4.460 0.005 0.000 0.272 14 C C 2.443 177.385 174.990 -0.080 0.000 1.249 14 C CA -0.155 58.677 59.018 -0.309 0.000 1.691 14 C CB 0.046 27.525 27.740 -0.436 0.000 1.983 14 C HN 0.539 nan 8.230 nan 0.000 0.615 15 A N 1.394 124.238 122.820 0.040 0.000 1.883 15 A HA -0.034 4.289 4.320 0.005 0.000 0.217 15 A C 2.362 180.014 177.584 0.113 0.000 1.186 15 A CA 2.237 54.376 52.037 0.171 0.000 0.624 15 A CB -0.863 18.260 19.000 0.205 0.000 0.822 15 A HN 0.548 nan 8.150 nan 0.000 0.444 16 A N 0.161 122.997 122.820 0.026 0.000 1.877 16 A HA 0.011 4.334 4.320 0.005 0.000 0.216 16 A C 2.145 179.637 177.584 -0.153 0.000 1.186 16 A CA 1.762 53.798 52.037 -0.001 0.000 0.620 16 A CB -0.828 18.182 19.000 0.016 0.000 0.822 16 A HN 1.073 nan 8.150 nan 0.000 0.443 17 L N -1.776 119.299 121.223 -0.247 0.000 2.141 17 L HA 0.016 4.359 4.340 0.005 0.000 0.209 17 L C 2.154 178.673 176.870 -0.584 0.000 1.094 17 L CA 1.952 56.532 54.840 -0.433 0.000 0.763 17 L CB -0.707 41.060 42.059 -0.487 0.000 0.908 17 L HN 0.173 nan 8.230 nan 0.000 0.437 18 R N -0.268 119.955 120.500 -0.462 0.000 2.075 18 R HA 0.017 4.360 4.340 0.005 0.000 0.232 18 R C 2.323 178.162 176.300 -0.769 0.000 1.126 18 R CA 1.931 57.651 56.100 -0.633 0.000 0.963 18 R CB -0.494 29.784 30.300 -0.036 0.000 0.858 18 R HN 0.398 nan 8.270 nan 0.000 0.435 19 M N 0.508 119.862 119.600 -0.409 0.000 2.108 19 M HA -0.208 4.275 4.480 0.005 0.000 0.261 19 M C 2.396 178.318 176.300 -0.630 0.000 1.066 19 M CA 1.581 56.669 55.300 -0.354 0.000 1.107 19 M CB -0.413 32.203 32.600 0.027 0.000 1.356 19 M HN 0.242 nan 8.290 nan 0.000 0.406 20 L N 0.688 121.349 121.223 -0.938 0.000 1.989 20 L HA -0.266 4.077 4.340 0.005 0.000 0.211 20 L C 2.298 178.673 176.870 -0.826 0.000 1.071 20 L CA 1.583 55.578 54.840 -1.408 0.000 0.749 20 L CB -0.280 41.136 42.059 -1.073 0.000 0.890 20 L HN 0.262 nan 8.230 nan 0.000 0.431 21 L N -0.396 120.365 121.223 -0.769 0.000 2.012 21 L HA -0.228 4.115 4.340 0.005 0.000 0.210 21 L C 2.830 179.503 176.870 -0.330 0.000 1.073 21 L CA 1.310 55.781 54.840 -0.616 0.000 0.748 21 L CB -0.839 40.594 42.059 -1.044 0.000 0.891 21 L HN 0.399 nan 8.230 nan 0.000 0.431 22 A N -0.266 122.304 122.820 -0.417 0.000 1.877 22 A HA -0.288 4.035 4.320 0.005 0.000 0.216 22 A C 1.990 179.519 177.584 -0.092 0.000 1.186 22 A CA 2.148 54.092 52.037 -0.154 0.000 0.620 22 A CB -0.687 18.000 19.000 -0.522 0.000 0.822 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 D N -1.110 119.197 120.400 -0.156 0.000 2.219 23 D HA -0.098 4.545 4.640 0.005 0.000 0.205 23 D C 1.772 178.067 176.300 -0.008 0.000 0.970 23 D CA 0.901 54.890 54.000 -0.019 0.000 0.851 23 D CB 0.013 40.877 40.800 0.107 0.000 0.943 23 D HN 0.314 nan 8.370 nan 0.000 0.488 24 Q N -0.686 119.069 119.800 -0.076 0.000 2.360 24 Q HA 0.205 4.548 4.340 0.005 0.000 0.202 24 Q C 1.254 177.260 176.000 0.010 0.000 0.915 24 Q CA 0.639 56.421 55.803 -0.035 0.000 0.943 24 Q CB 0.596 29.282 28.738 -0.086 0.000 1.064 24 Q HN 0.358 nan 8.270 nan 0.000 0.511 25 G N 1.610 110.427 108.800 0.029 0.000 2.198 25 G HA2 -0.235 3.728 3.960 0.005 0.000 0.260 25 G HA3 -0.235 3.728 3.960 0.005 0.000 0.260 25 G C 0.001 174.962 174.900 0.102 0.000 1.025 25 G CA 0.121 45.261 45.100 0.067 0.000 0.769 25 G HN 0.187 nan 8.290 nan 0.000 0.507 26 Q N 0.308 120.189 119.800 0.135 0.000 2.243 26 Q HA 0.535 4.878 4.340 0.005 0.000 0.252 26 Q C 0.332 176.550 176.000 0.364 0.000 0.909 26 Q CA -0.108 55.831 55.803 0.227 0.000 0.922 26 Q CB 1.604 30.492 28.738 0.250 0.000 1.215 26 Q HN 0.323 nan 8.270 nan 0.000 0.427 27 S N 2.521 118.404 115.700 0.306 0.000 2.562 27 S HA 0.617 5.090 4.470 0.005 0.000 0.275 27 S C -0.424 174.455 174.600 0.465 0.000 1.281 27 S CA -0.692 57.672 58.200 0.272 0.000 1.045 27 S CB 0.412 63.672 63.200 0.099 0.000 0.962 27 S HN 0.594 nan 8.310 nan 0.000 0.503 28 W N 1.704 123.062 121.300 0.098 0.000 3.074 28 W HA 0.688 5.351 4.660 0.005 0.000 0.332 28 W C -1.518 175.036 176.519 0.058 0.000 1.253 28 W CA -1.033 56.379 57.345 0.111 0.000 1.180 28 W CB 0.903 30.457 29.460 0.156 0.000 1.445 28 W HN 0.506 nan 8.180 nan 0.000 0.573 29 K N 1.729 122.219 120.400 0.150 0.000 2.182 29 K HA 0.289 4.612 4.320 0.005 0.000 0.262 29 K C -0.686 175.996 176.600 0.136 0.000 0.957 29 K CA -0.417 55.880 56.287 0.017 0.000 0.842 29 K CB 1.386 33.898 32.500 0.021 0.000 1.099 29 K HN 0.527 nan 8.250 nan 0.000 0.438 30 E N 3.212 123.446 120.200 0.057 0.000 2.134 30 E HA 0.145 4.498 4.350 0.005 0.000 0.278 30 E C -1.051 175.603 176.600 0.090 0.000 0.959 30 E CA -0.339 56.150 56.400 0.147 0.000 0.783 30 E CB 1.705 31.493 29.700 0.148 0.000 1.095 30 E HN 0.541 nan 8.360 nan 0.000 0.399 31 E N 1.857 122.114 120.200 0.096 0.000 2.113 31 E HA 0.287 4.640 4.350 0.005 0.000 0.273 31 E C -0.700 175.937 176.600 0.061 0.000 0.924 31 E CA -0.547 55.889 56.400 0.061 0.000 0.764 31 E CB 1.816 31.542 29.700 0.043 0.000 1.104 31 E HN 0.130 nan 8.360 nan 0.000 0.406 32 V N 4.014 123.959 119.914 0.051 0.000 2.465 32 V HA 0.195 4.318 4.120 0.005 0.000 0.279 32 V C -0.035 176.071 176.094 0.020 0.000 1.045 32 V CA -0.653 61.671 62.300 0.040 0.000 0.938 32 V CB 1.494 33.347 31.823 0.051 0.000 0.986 32 V HN 0.392 nan 8.190 nan 0.000 0.467 33 V N 4.530 124.425 119.914 -0.031 0.000 2.357 33 V HA 0.377 4.499 4.120 0.005 0.000 0.284 33 V C 0.534 176.688 176.094 0.100 0.000 1.018 33 V CA -0.542 61.753 62.300 -0.007 0.000 0.841 33 V CB 1.764 33.489 31.823 -0.162 0.000 0.991 33 V HN 1.041 nan 8.190 nan 0.000 0.437 34 T N 1.764 116.405 114.554 0.145 0.000 2.868 34 T HA 0.320 4.672 4.350 0.005 0.000 0.292 34 T C 1.313 176.168 174.700 0.259 0.000 1.028 34 T CA -0.475 61.725 62.100 0.167 0.000 1.059 34 T CB 1.557 70.491 68.868 0.110 0.000 0.991 34 T HN 0.171 nan 8.240 nan 0.000 0.531 35 V N 1.494 121.525 119.914 0.194 0.000 2.392 35 V HA -0.171 3.952 4.120 0.005 0.000 0.249 35 V C 2.846 179.073 176.094 0.221 0.000 1.059 35 V CA 2.037 64.451 62.300 0.189 0.000 1.051 35 V CB -0.956 30.894 31.823 0.045 0.000 0.658 35 V HN 0.943 nan 8.190 nan 0.000 0.455 36 E N -0.130 120.159 120.200 0.149 0.000 2.058 36 E HA -0.224 4.129 4.350 0.005 0.000 0.194 36 E C 2.318 179.001 176.600 0.138 0.000 0.997 36 E CA 2.003 58.474 56.400 0.118 0.000 0.801 36 E CB -0.311 29.436 29.700 0.079 0.000 0.746 36 E HN 0.605 nan 8.360 nan 0.000 0.450 37 T N 0.690 115.344 114.554 0.167 0.000 2.746 37 T HA -0.176 4.177 4.350 0.005 0.000 0.267 37 T C 1.264 176.100 174.700 0.226 0.000 1.039 37 T CA 0.853 63.051 62.100 0.164 0.000 1.142 37 T CB -0.352 68.611 68.868 0.158 0.000 0.866 37 T HN 0.411 nan 8.240 nan 0.000 0.444 38 W N 1.866 123.233 121.300 0.112 0.000 2.358 38 W HA -0.148 4.515 4.660 0.005 0.000 0.303 38 W C 1.932 178.508 176.519 0.094 0.000 1.208 38 W CA 1.121 58.553 57.345 0.146 0.000 1.274 38 W CB -0.146 29.502 29.460 0.313 0.000 1.138 38 W HN 0.369 nan 8.180 nan 0.000 0.515 39 Q N -0.134 119.761 119.800 0.159 0.000 2.369 39 Q HA -0.202 4.141 4.340 0.005 0.000 0.206 39 Q C 2.097 178.073 176.000 -0.041 0.000 0.963 39 Q CA 0.981 56.799 55.803 0.026 0.000 0.894 39 Q CB -0.325 28.459 28.738 0.077 0.000 0.965 39 Q HN 0.287 nan 8.270 nan 0.000 0.475 40 E N -0.010 120.176 120.200 -0.023 0.000 2.118 40 E HA -0.197 4.156 4.350 0.005 0.000 0.195 40 E C 1.261 177.803 176.600 -0.098 0.000 0.992 40 E CA 1.563 57.938 56.400 -0.041 0.000 0.804 40 E CB 0.065 29.759 29.700 -0.011 0.000 0.741 40 E HN 0.466 nan 8.360 nan 0.000 0.458 41 G N -0.163 108.528 108.800 -0.182 0.000 2.259 41 G HA2 -0.342 3.621 3.960 0.005 0.000 0.217 41 G HA3 -0.342 3.621 3.960 0.005 0.000 0.217 41 G C 1.270 176.028 174.900 -0.237 0.000 1.001 41 G CA 1.155 46.102 45.100 -0.255 0.000 0.627 41 G HN 0.486 nan 8.290 nan 0.000 0.501 42 S N 0.354 115.964 115.700 -0.150 0.000 2.355 42 S HA 0.090 4.563 4.470 0.005 0.000 0.222 42 S C 2.305 176.841 174.600 -0.106 0.000 1.031 42 S CA 1.842 59.980 58.200 -0.103 0.000 0.993 42 S CB -0.272 62.897 63.200 -0.053 0.000 0.859 42 S HN 1.088 nan 8.310 nan 0.000 0.453 43 L N 2.092 123.255 121.223 -0.099 0.000 2.017 43 L HA 0.046 4.389 4.340 0.005 0.000 0.208 43 L C 2.596 179.392 176.870 -0.122 0.000 1.073 43 L CA 2.190 57.015 54.840 -0.025 0.000 0.745 43 L CB -0.889 41.244 42.059 0.123 0.000 0.894 43 L HN 0.421 nan 8.230 nan 0.000 0.432 44 K N -0.595 119.496 120.400 -0.516 0.000 2.032 44 K HA -0.211 4.112 4.320 0.005 0.000 0.209 44 K C 1.957 178.402 176.600 -0.258 0.000 1.048 44 K CA 1.577 57.452 56.287 -0.686 0.000 0.927 44 K CB -0.329 31.421 32.500 -1.251 0.000 0.712 44 K HN 0.446 nan 8.250 nan 0.000 0.441 45 A N 0.736 123.423 122.820 -0.222 0.000 2.019 45 A HA -0.144 4.179 4.320 0.005 0.000 0.219 45 A C 2.036 179.563 177.584 -0.095 0.000 1.164 45 A CA 2.070 54.027 52.037 -0.134 0.000 0.644 45 A CB -0.590 18.341 19.000 -0.115 0.000 0.805 45 A HN 0.584 nan 8.150 nan 0.000 0.449 46 S N -1.853 113.805 115.700 -0.069 0.000 2.527 46 S HA 0.041 4.514 4.470 0.005 0.000 0.222 46 S C 0.636 175.210 174.600 -0.042 0.000 0.985 46 S CA 0.180 58.361 58.200 -0.031 0.000 0.921 46 S CB -1.010 62.200 63.200 0.016 0.000 0.772 46 S HN 0.431 nan 8.310 nan 0.000 0.529 47 C N 2.481 121.738 119.300 -0.072 0.000 2.593 47 C HA 0.393 4.856 4.460 0.005 0.000 0.409 47 C C 1.853 176.512 174.990 -0.552 0.000 1.304 47 C CA -0.732 58.115 59.018 -0.284 0.000 2.007 47 C CB 0.195 27.948 27.740 0.022 0.000 2.614 47 C HN 0.621 nan 8.230 nan 0.000 0.585 48 L N 3.324 123.857 121.223 -1.150 0.000 2.013 48 L HA -0.157 4.186 4.340 0.005 0.000 0.212 48 L C 1.286 177.755 176.870 -0.668 0.000 1.073 48 L CA 2.302 56.622 54.840 -0.866 0.000 0.753 48 L CB -0.565 40.866 42.059 -1.047 0.000 0.890 48 L HN 0.792 nan 8.230 nan 0.000 0.432 49 Y N -0.336 119.803 120.300 -0.268 0.000 2.607 49 Y HA 0.490 5.043 4.550 0.006 0.000 0.266 49 Y C 1.608 177.500 175.900 -0.013 0.000 1.178 49 Y CA -0.301 57.747 58.100 -0.087 0.000 1.226 49 Y CB -0.251 38.194 38.460 -0.025 0.000 1.144 49 Y HN 0.235 nan 8.280 nan 0.000 0.528 50 G N 0.537 109.374 108.800 0.061 0.000 2.179 50 G HA2 -0.260 3.703 3.960 0.005 0.000 0.257 50 G HA3 -0.260 3.703 3.960 0.005 0.000 0.257 50 G C -0.016 175.122 174.900 0.396 0.000 1.010 50 G CA 0.280 45.469 45.100 0.149 0.000 0.736 50 G HN 0.427 nan 8.290 nan 0.000 0.513 51 Q N -1.500 118.535 119.800 0.392 0.000 2.501 51 Q HA 0.759 5.102 4.340 0.005 0.000 0.288 51 Q C -0.251 175.971 176.000 0.370 0.000 1.051 51 Q CA -1.001 55.062 55.803 0.432 0.000 0.788 51 Q CB 1.967 30.887 28.738 0.303 0.000 1.469 51 Q HN 0.235 nan 8.270 nan 0.000 0.416 52 L N 1.547 122.890 121.223 0.199 0.000 2.322 52 L HA 0.624 4.966 4.340 0.005 0.000 0.269 52 L C -2.138 174.906 176.870 0.290 0.000 1.012 52 L CA -2.089 52.855 54.840 0.173 0.000 0.815 52 L CB 1.275 43.214 42.059 -0.199 0.000 1.295 52 L HN 0.420 nan 8.230 nan 0.000 0.438 53 P HA 0.136 nan 4.420 nan 0.000 0.274 53 P C -1.446 175.931 177.300 0.129 0.000 1.231 53 P CA -0.420 62.730 63.100 0.084 0.000 0.790 53 P CB 1.252 32.833 31.700 -0.199 0.000 0.951 54 K N 1.787 122.233 120.400 0.077 0.000 2.207 54 K HA 0.524 4.847 4.320 0.005 0.000 0.255 54 K C -1.808 174.777 176.600 -0.024 0.000 0.941 54 K CA -0.694 55.535 56.287 -0.097 0.000 0.825 54 K CB 0.999 33.476 32.500 -0.038 0.000 1.119 54 K HN 0.356 nan 8.250 nan 0.000 0.430 55 F N 2.373 122.148 119.950 -0.292 0.000 2.569 55 F HA 0.346 4.876 4.527 0.005 0.000 0.312 55 F C -1.324 174.378 175.800 -0.163 0.000 1.109 55 F CA -0.403 57.489 58.000 -0.181 0.000 0.919 55 F CB 2.228 41.117 39.000 -0.185 0.000 1.211 55 F HN 0.515 nan 8.300 nan 0.000 0.446 56 Q N 3.721 123.135 119.800 -0.644 0.000 2.340 56 Q HA 0.316 4.658 4.340 0.005 0.000 0.268 56 Q C -1.795 173.900 176.000 -0.509 0.000 1.031 56 Q CA -0.920 54.633 55.803 -0.417 0.000 0.804 56 Q CB 2.277 30.864 28.738 -0.252 0.000 1.286 56 Q HN 0.469 nan 8.270 nan 0.000 0.448 57 D N 2.123 122.419 120.400 -0.173 0.000 2.446 57 D HA 0.377 5.020 4.640 0.005 0.000 0.251 57 D C 0.663 176.950 176.300 -0.022 0.000 1.137 57 D CA 0.527 54.550 54.000 0.038 0.000 0.890 57 D CB 0.621 41.649 40.800 0.380 0.000 1.071 57 D HN 0.696 nan 8.370 nan 0.000 0.528 58 G N 4.762 113.510 108.800 -0.087 0.000 2.634 58 G HA2 -0.359 3.604 3.960 0.005 0.000 0.309 58 G HA3 -0.359 3.604 3.960 0.005 0.000 0.309 58 G C 0.718 175.581 174.900 -0.060 0.000 1.265 58 G CA 0.703 45.760 45.100 -0.071 0.000 0.998 58 G HN 0.623 nan 8.290 nan 0.000 0.551 59 D N 0.340 120.716 120.400 -0.040 0.000 2.328 59 D HA 0.260 4.903 4.640 0.005 0.000 0.226 59 D C 1.037 177.316 176.300 -0.035 0.000 1.066 59 D CA 0.147 54.126 54.000 -0.035 0.000 0.861 59 D CB 0.032 40.818 40.800 -0.023 0.000 0.912 59 D HN 0.513 nan 8.370 nan 0.000 0.521 60 L N 1.282 122.482 121.223 -0.038 0.000 2.278 60 L HA 0.359 4.702 4.340 0.005 0.000 0.287 60 L C -0.675 176.148 176.870 -0.078 0.000 1.072 60 L CA 0.103 54.913 54.840 -0.050 0.000 0.819 60 L CB 1.261 43.288 42.059 -0.053 0.000 1.176 60 L HN -0.208 nan 8.230 nan 0.000 0.435 61 T N 6.789 121.296 114.554 -0.079 0.000 2.758 61 T HA 0.584 4.937 4.350 0.005 0.000 0.285 61 T C -0.226 174.376 174.700 -0.164 0.000 0.981 61 T CA -0.290 61.729 62.100 -0.136 0.000 0.965 61 T CB 0.601 69.404 68.868 -0.109 0.000 0.927 61 T HN 0.427 nan 8.240 nan 0.000 0.448 62 L N 3.220 124.305 121.223 -0.230 0.000 2.354 62 L HA 0.669 5.011 4.340 0.005 0.000 0.269 62 L C -1.068 175.544 176.870 -0.431 0.000 1.005 62 L CA -1.173 53.557 54.840 -0.184 0.000 0.819 62 L CB 1.584 43.603 42.059 -0.068 0.000 1.311 62 L HN 0.606 nan 8.230 nan 0.000 0.423 63 Y N -0.034 120.309 120.300 0.071 0.000 2.630 63 Y HA 0.546 5.099 4.550 0.004 0.000 0.337 63 Y C -0.626 175.339 175.900 0.109 0.000 1.051 63 Y CA -0.836 57.330 58.100 0.110 0.000 1.121 63 Y CB 1.492 40.040 38.460 0.147 0.000 1.299 63 Y HN 0.431 nan 8.280 nan 0.000 0.498 64 Q N 0.046 120.003 119.800 0.262 0.000 2.375 64 Q HA -0.124 4.219 4.340 0.005 0.000 0.245 64 Q C 0.788 176.787 176.000 -0.002 0.000 1.129 64 Q CA 0.526 56.406 55.803 0.128 0.000 0.513 64 Q CB -0.913 27.903 28.738 0.130 0.000 0.631 64 Q HN 1.005 nan 8.270 nan 0.000 0.320 65 S N 1.241 116.921 115.700 -0.033 0.000 2.374 65 S HA -0.193 4.280 4.470 0.005 0.000 0.227 65 S C 1.132 175.642 174.600 -0.149 0.000 1.037 65 S CA 1.573 59.702 58.200 -0.119 0.000 1.024 65 S CB 0.019 63.159 63.200 -0.101 0.000 0.861 65 S HN 0.642 nan 8.310 nan 0.000 0.456 66 N N 1.109 119.752 118.700 -0.096 0.000 2.354 66 N HA 0.005 4.748 4.740 0.005 0.000 0.179 66 N C 1.613 177.013 175.510 -0.183 0.000 1.021 66 N CA 1.410 54.389 53.050 -0.120 0.000 0.887 66 N CB -0.720 37.742 38.487 -0.041 0.000 0.974 66 N HN 0.500 nan 8.380 nan 0.000 0.437 67 T N 1.929 116.408 114.554 -0.124 0.000 2.746 67 T HA 0.021 4.374 4.350 0.005 0.000 0.267 67 T C 2.141 176.721 174.700 -0.201 0.000 1.039 67 T CA 0.659 62.689 62.100 -0.117 0.000 1.142 67 T CB -0.065 68.786 68.868 -0.028 0.000 0.866 67 T HN 0.155 nan 8.240 nan 0.000 0.444 68 I N 0.743 121.143 120.570 -0.283 0.000 2.179 68 I HA -0.151 4.022 4.170 0.005 0.000 0.242 68 I C 2.289 178.101 176.117 -0.508 0.000 1.088 68 I CA 1.198 62.201 61.300 -0.495 0.000 1.357 68 I CB -0.484 37.085 38.000 -0.718 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 L N 0.186 121.130 121.223 -0.465 0.000 2.012 69 L HA -0.233 4.110 4.340 0.005 0.000 0.210 69 L C 2.836 179.211 176.870 -0.825 0.000 1.073 69 L CA 1.590 56.116 54.840 -0.523 0.000 0.748 69 L CB -0.566 41.277 42.059 -0.359 0.000 0.891 69 L HN 0.165 nan 8.230 nan 0.000 0.431 70 R N -1.347 118.617 120.500 -0.894 0.000 2.096 70 R HA -0.209 4.133 4.340 0.005 0.000 0.235 70 R C 2.317 178.429 176.300 -0.313 0.000 1.127 70 R CA 1.507 57.083 56.100 -0.874 0.000 0.968 70 R CB -0.507 29.526 30.300 -0.445 0.000 0.861 70 R HN 0.394 nan 8.270 nan 0.000 0.440 71 H N 0.963 119.854 119.070 -0.299 0.000 2.321 71 H HA -0.051 4.508 4.556 0.004 0.000 0.300 71 H C 1.880 177.118 175.328 -0.149 0.000 1.087 71 H CA 1.691 57.644 56.048 -0.160 0.000 1.319 71 H CB -0.209 29.466 29.762 -0.145 0.000 1.379 71 H HN 0.045 nan 8.280 nan 0.000 0.501 72 L N -0.582 120.424 121.223 -0.361 0.000 2.083 72 L HA -0.061 4.282 4.340 0.005 0.000 0.209 72 L C 2.855 179.588 176.870 -0.228 0.000 1.083 72 L CA 1.026 55.644 54.840 -0.372 0.000 0.752 72 L CB -0.826 40.965 42.059 -0.447 0.000 0.899 72 L HN 0.498 nan 8.230 nan 0.000 0.433 73 G N -0.280 108.401 108.800 -0.198 0.000 2.446 73 G HA2 -0.289 3.674 3.960 0.005 0.000 0.217 73 G HA3 -0.289 3.674 3.960 0.005 0.000 0.217 73 G C 1.775 176.770 174.900 0.158 0.000 1.168 73 G CA 0.701 45.821 45.100 0.034 0.000 0.771 73 G HN 0.229 nan 8.290 nan 0.000 0.551 74 R N -0.082 120.502 120.500 0.141 0.000 2.070 74 R HA -0.082 4.261 4.340 0.005 0.000 0.233 74 R C 3.064 179.361 176.300 -0.006 0.000 1.137 74 R CA 1.976 58.142 56.100 0.110 0.000 0.945 74 R CB -0.461 29.870 30.300 0.053 0.000 0.845 74 R HN 0.521 nan 8.270 nan 0.000 0.430 75 T N -1.843 112.639 114.554 -0.119 0.000 3.023 75 T HA 0.020 4.373 4.350 0.005 0.000 0.266 75 T C 1.569 176.244 174.700 -0.042 0.000 1.093 75 T CA 0.695 62.730 62.100 -0.108 0.000 1.129 75 T CB 0.077 68.819 68.868 -0.211 0.000 0.899 75 T HN 0.170 nan 8.240 nan 0.000 0.491 76 L N 0.320 121.520 121.223 -0.039 0.000 2.766 76 L HA 0.469 4.812 4.340 0.005 0.000 0.242 76 L C 1.552 178.428 176.870 0.009 0.000 1.136 76 L CA 0.035 54.867 54.840 -0.012 0.000 0.933 76 L CB -0.017 42.020 42.059 -0.037 0.000 1.241 76 L HN 0.491 nan 8.230 nan 0.000 0.522 77 G N 1.583 110.402 108.800 0.031 0.000 2.225 77 G HA2 -0.260 3.703 3.960 0.005 0.000 0.264 77 G HA3 -0.260 3.703 3.960 0.005 0.000 0.264 77 G C 0.114 175.048 174.900 0.058 0.000 1.060 77 G CA 0.010 45.138 45.100 0.047 0.000 0.833 77 G HN 0.328 nan 8.290 nan 0.000 0.498 78 L N -0.958 120.326 121.223 0.102 0.000 3.100 78 L HA 0.452 4.795 4.340 0.005 0.000 0.259 78 L C 0.273 177.256 176.870 0.187 0.000 1.316 78 L CA -0.660 54.237 54.840 0.095 0.000 0.992 78 L CB 0.306 42.426 42.059 0.102 0.000 1.390 78 L HN 0.176 nan 8.230 nan 0.000 0.550 79 Y N 1.059 121.404 120.300 0.075 0.000 2.734 79 Y HA 0.515 5.068 4.550 0.005 0.000 0.251 79 Y C 0.730 176.652 175.900 0.036 0.000 1.049 79 Y CA -0.524 57.648 58.100 0.121 0.000 1.103 79 Y CB 0.750 39.321 38.460 0.185 0.000 1.201 79 Y HN 0.332 nan 8.280 nan 0.000 0.618 80 G N 1.555 110.454 108.800 0.166 0.000 2.746 80 G HA2 -0.264 3.699 3.960 0.005 0.000 0.685 80 G HA3 -0.264 3.699 3.960 0.005 0.000 0.685 80 G C 0.623 175.558 174.900 0.059 0.000 1.350 80 G CA -0.162 44.992 45.100 0.090 0.000 0.837 80 G HN 0.454 nan 8.290 nan 0.000 0.564 81 K N -0.399 120.021 120.400 0.033 0.000 2.361 81 K HA 0.272 4.595 4.320 0.005 0.000 0.196 81 K C 0.543 177.152 176.600 0.014 0.000 1.039 81 K CA 1.530 57.829 56.287 0.021 0.000 1.001 81 K CB 0.203 32.714 32.500 0.017 0.000 0.795 81 K HN 0.866 nan 8.250 nan 0.000 0.495 82 D N -1.116 119.293 120.400 0.014 0.000 2.768 82 D HA 0.007 4.650 4.640 0.005 0.000 0.327 82 D C 0.354 176.653 176.300 -0.002 0.000 1.302 82 D CA -0.786 53.215 54.000 0.002 0.000 0.897 82 D CB 0.568 41.370 40.800 0.004 0.000 1.420 82 D HN -0.121 nan 8.370 nan 0.000 0.494 83 Q N -0.824 118.970 119.800 -0.011 0.000 2.119 83 Q HA -0.199 4.144 4.340 0.005 0.000 0.201 83 Q C 1.843 177.845 176.000 0.003 0.000 0.972 83 Q CA 1.703 57.496 55.803 -0.017 0.000 0.847 83 Q CB -0.029 28.697 28.738 -0.019 0.000 0.903 83 Q HN 0.620 nan 8.270 nan 0.000 0.433 84 Q N 1.132 120.938 119.800 0.009 0.000 2.050 84 Q HA -0.217 4.126 4.340 0.005 0.000 0.202 84 Q C 1.685 177.701 176.000 0.027 0.000 0.980 84 Q CA 1.474 57.286 55.803 0.015 0.000 0.840 84 Q CB 0.100 28.845 28.738 0.011 0.000 0.898 84 Q HN 0.352 nan 8.270 nan 0.000 0.424 85 E N -0.127 120.091 120.200 0.030 0.000 2.110 85 E HA -0.192 4.161 4.350 0.005 0.000 0.193 85 E C 1.951 178.599 176.600 0.080 0.000 0.988 85 E CA 0.784 57.209 56.400 0.042 0.000 0.804 85 E CB -0.136 29.587 29.700 0.037 0.000 0.745 85 E HN 0.528 nan 8.360 nan 0.000 0.458 86 A N 1.577 124.459 122.820 0.103 0.000 1.908 86 A HA -0.152 4.171 4.320 0.005 0.000 0.218 86 A C 2.399 180.116 177.584 0.221 0.000 1.181 86 A CA 1.760 53.925 52.037 0.213 0.000 0.627 86 A CB -0.572 18.431 19.000 0.005 0.000 0.818 86 A HN 0.299 nan 8.150 nan 0.000 0.445 87 A N -0.250 122.638 122.820 0.112 0.000 1.902 87 A HA -0.031 4.292 4.320 0.005 0.000 0.217 87 A C 2.152 179.782 177.584 0.077 0.000 1.181 87 A CA 1.486 53.580 52.037 0.095 0.000 0.623 87 A CB -0.599 18.432 19.000 0.052 0.000 0.818 87 A HN 0.482 nan 8.150 nan 0.000 0.443 88 L N -0.603 120.651 121.223 0.051 0.000 2.093 88 L HA -0.145 4.198 4.340 0.005 0.000 0.208 88 L C 2.487 179.356 176.870 -0.001 0.000 1.085 88 L CA 0.865 55.717 54.840 0.020 0.000 0.755 88 L CB -0.622 41.442 42.059 0.008 0.000 0.904 88 L HN 0.231 nan 8.230 nan 0.000 0.435 89 V N -0.146 119.764 119.914 -0.005 0.000 2.295 89 V HA -0.299 3.824 4.120 0.005 0.000 0.246 89 V C 2.164 178.180 176.094 -0.130 0.000 1.049 89 V CA 1.940 64.152 62.300 -0.147 0.000 1.024 89 V CB -0.495 31.194 31.823 -0.223 0.000 0.648 89 V HN 0.431 nan 8.190 nan 0.000 0.447 90 D N -0.624 119.819 120.400 0.073 0.000 2.123 90 D HA -0.226 4.416 4.640 0.005 0.000 0.196 90 D C 2.047 178.393 176.300 0.077 0.000 0.992 90 D CA 1.637 55.723 54.000 0.143 0.000 0.833 90 D CB -0.260 40.667 40.800 0.213 0.000 0.954 90 D HN 0.397 nan 8.370 nan 0.000 0.455 91 M N 0.274 119.904 119.600 0.050 0.000 2.159 91 M HA -0.158 4.325 4.480 0.005 0.000 0.263 91 M C 1.903 178.226 176.300 0.038 0.000 1.063 91 M CA 1.080 56.400 55.300 0.034 0.000 1.110 91 M CB 0.157 32.765 32.600 0.013 0.000 1.374 91 M HN -0.144 nan 8.290 nan 0.000 0.411 92 V N 0.828 120.757 119.914 0.025 0.000 2.295 92 V HA -0.280 3.843 4.120 0.005 0.000 0.246 92 V C 1.987 178.138 176.094 0.095 0.000 1.049 92 V CA 2.273 64.621 62.300 0.080 0.000 1.024 92 V CB -1.140 30.688 31.823 0.008 0.000 0.648 92 V HN 0.564 nan 8.190 nan 0.000 0.447 93 N N 0.234 118.942 118.700 0.014 0.000 2.166 93 N HA -0.174 4.569 4.740 0.005 0.000 0.186 93 N C 1.451 177.022 175.510 0.101 0.000 1.019 93 N CA 1.433 54.516 53.050 0.055 0.000 0.856 93 N CB -0.189 38.384 38.487 0.144 0.000 0.993 93 N HN 0.437 nan 8.380 nan 0.000 0.426 94 D N -0.935 119.525 120.400 0.101 0.000 2.144 94 D HA -0.061 4.582 4.640 0.005 0.000 0.199 94 D C 1.846 178.209 176.300 0.105 0.000 0.984 94 D CA 1.258 55.313 54.000 0.092 0.000 0.834 94 D CB -0.788 40.056 40.800 0.073 0.000 0.955 94 D HN 0.429 nan 8.370 nan 0.000 0.465 95 G N 0.514 109.397 108.800 0.138 0.000 2.402 95 G HA2 -0.180 3.783 3.960 0.005 0.000 0.216 95 G HA3 -0.180 3.783 3.960 0.005 0.000 0.216 95 G C 1.851 176.947 174.900 0.328 0.000 1.162 95 G CA 0.654 45.873 45.100 0.199 0.000 0.777 95 G HN 0.230 nan 8.290 nan 0.000 0.539 96 V N 0.983 121.052 119.914 0.258 0.000 2.295 96 V HA -0.178 3.945 4.120 0.005 0.000 0.246 96 V C 2.670 178.818 176.094 0.090 0.000 1.049 96 V CA 2.347 64.688 62.300 0.069 0.000 1.024 96 V CB -0.372 31.408 31.823 -0.071 0.000 0.648 96 V HN 0.500 nan 8.190 nan 0.000 0.447 97 E N 0.714 120.971 120.200 0.096 0.000 2.085 97 E HA -0.246 4.106 4.350 0.005 0.000 0.194 97 E C 1.755 178.421 176.600 0.111 0.000 0.994 97 E CA 1.864 58.320 56.400 0.093 0.000 0.801 97 E CB -0.391 29.356 29.700 0.079 0.000 0.743 97 E HN 0.603 nan 8.360 nan 0.000 0.453 98 D N -0.278 120.190 120.400 0.114 0.000 2.104 98 D HA -0.157 4.486 4.640 0.005 0.000 0.194 98 D C 1.856 178.242 176.300 0.143 0.000 0.994 98 D CA 1.039 55.105 54.000 0.110 0.000 0.830 98 D CB -0.386 40.466 40.800 0.086 0.000 0.959 98 D HN 0.223 nan 8.370 nan 0.000 0.452 99 L N 0.848 122.169 121.223 0.165 0.000 2.093 99 L HA -0.037 4.306 4.340 0.005 0.000 0.208 99 L C 2.210 179.252 176.870 0.286 0.000 1.085 99 L CA 1.459 56.420 54.840 0.202 0.000 0.755 99 L CB -0.417 41.739 42.059 0.161 0.000 0.904 99 L HN -0.122 nan 8.230 nan 0.000 0.435 100 R N -1.384 119.250 120.500 0.224 0.000 2.105 100 R HA -0.193 4.150 4.340 0.005 0.000 0.239 100 R C 2.316 178.789 176.300 0.290 0.000 1.135 100 R CA 1.910 58.160 56.100 0.249 0.000 0.967 100 R CB -0.600 29.790 30.300 0.149 0.000 0.861 100 R HN 0.501 nan 8.270 nan 0.000 0.442 101 C N 0.662 120.093 119.300 0.218 0.000 2.425 101 C HA -0.034 4.428 4.460 0.005 0.000 0.277 101 C C 2.378 177.501 174.990 0.221 0.000 1.280 101 C CA 0.803 59.936 59.018 0.191 0.000 1.744 101 C CB -0.577 27.243 27.740 0.134 0.000 1.989 101 C HN 0.512 nan 8.230 nan 0.000 0.491 102 K N -0.436 120.126 120.400 0.271 0.000 2.057 102 K HA -0.162 4.160 4.320 0.005 0.000 0.206 102 K C 1.943 178.768 176.600 0.374 0.000 1.050 102 K CA 1.523 58.009 56.287 0.331 0.000 0.935 102 K CB -0.407 32.318 32.500 0.375 0.000 0.715 102 K HN 0.640 nan 8.250 nan 0.000 0.439 103 Y N 1.859 122.333 120.300 0.290 0.000 2.128 103 Y HA -0.228 4.324 4.550 0.003 0.000 0.284 103 Y C 1.879 177.778 175.900 -0.001 0.000 1.154 103 Y CA 1.450 59.586 58.100 0.061 0.000 1.149 103 Y CB -0.180 38.360 38.460 0.133 0.000 0.976 103 Y HN -0.073 nan 8.280 nan 0.000 0.505 104 I N -0.751 119.948 120.570 0.214 0.000 2.226 104 I HA -0.334 3.839 4.170 0.005 0.000 0.245 104 I C 2.812 179.017 176.117 0.147 0.000 1.100 104 I CA 1.679 63.105 61.300 0.211 0.000 1.374 104 I CB -0.649 37.530 38.000 0.299 0.000 1.057 104 I HN 0.265 nan 8.210 nan 0.000 0.413 105 S N 0.900 116.665 115.700 0.107 0.000 2.368 105 S HA -0.202 4.271 4.470 0.005 0.000 0.225 105 S C 2.012 176.615 174.600 0.005 0.000 1.030 105 S CA 1.484 59.733 58.200 0.082 0.000 0.999 105 S CB -0.345 62.911 63.200 0.093 0.000 0.844 105 S HN 0.339 nan 8.310 nan 0.000 0.459 106 L N 1.849 123.007 121.223 -0.108 0.000 1.976 106 L HA -0.035 4.307 4.340 0.005 0.000 0.209 106 L C 2.120 178.866 176.870 -0.208 0.000 1.071 106 L CA 1.819 56.522 54.840 -0.227 0.000 0.746 106 L CB -0.739 40.991 42.059 -0.548 0.000 0.890 106 L HN 0.292 nan 8.230 nan 0.000 0.432 107 I N -0.838 119.513 120.570 -0.365 0.000 2.151 107 I HA -0.338 3.835 4.170 0.005 0.000 0.243 107 I C 2.429 178.323 176.117 -0.372 0.000 1.080 107 I CA 1.930 62.975 61.300 -0.425 0.000 1.339 107 I CB -1.337 36.187 38.000 -0.794 0.000 1.039 107 I HN 0.343 nan 8.210 nan 0.000 0.409 108 Y N 0.229 120.467 120.300 -0.103 0.000 2.509 108 Y HA -0.038 4.515 4.550 0.005 0.000 0.270 108 Y C 2.425 178.299 175.900 -0.043 0.000 1.103 108 Y CA 1.144 59.201 58.100 -0.072 0.000 1.278 108 Y CB -0.126 38.296 38.460 -0.063 0.000 1.087 108 Y HN 0.292 nan 8.280 nan 0.000 0.542 109 T N -4.720 109.891 114.554 0.094 0.000 2.958 109 T HA 0.211 4.564 4.350 0.005 0.000 0.256 109 T C 0.622 175.345 174.700 0.038 0.000 0.983 109 T CA 0.326 62.464 62.100 0.065 0.000 0.924 109 T CB -0.018 68.888 68.868 0.063 0.000 1.136 109 T HN 0.064 nan 8.240 nan 0.000 0.506 110 N N -0.221 118.493 118.700 0.024 0.000 2.423 110 N HA 0.231 4.974 4.740 0.005 0.000 0.262 110 N C -0.128 175.382 175.510 -0.001 0.000 1.467 110 N CA -0.427 52.631 53.050 0.013 0.000 0.847 110 N CB -0.154 38.337 38.487 0.007 0.000 1.394 110 N HN 0.247 nan 8.380 nan 0.000 0.495 111 Y N 0.879 121.112 120.300 -0.111 0.000 2.070 111 Y HA -0.119 4.441 4.550 0.018 0.000 0.280 111 Y C 2.230 178.077 175.900 -0.089 0.000 1.148 111 Y CA 2.186 60.201 58.100 -0.141 0.000 1.125 111 Y CB 0.193 38.549 38.460 -0.175 0.000 0.975 111 Y HN 0.218 nan 8.280 nan 0.000 0.492 112 E N 0.295 120.577 120.200 0.136 0.000 2.051 112 E HA -0.198 4.155 4.350 0.005 0.000 0.192 112 E C 2.182 178.771 176.600 -0.019 0.000 0.991 112 E CA 1.332 57.775 56.400 0.072 0.000 0.799 112 E CB -0.325 29.428 29.700 0.087 0.000 0.748 112 E HN 0.527 nan 8.360 nan 0.000 0.449 113 A N -0.042 122.771 122.820 -0.011 0.000 2.016 113 A HA 0.068 4.391 4.320 0.005 0.000 0.217 113 A C 2.197 179.763 177.584 -0.030 0.000 1.162 113 A CA 1.358 53.387 52.037 -0.014 0.000 0.662 113 A CB -0.292 18.709 19.000 0.002 0.000 0.812 113 A HN 0.355 nan 8.150 nan 0.000 0.450 114 G N -0.875 107.890 108.800 -0.058 0.000 2.921 114 G HA2 0.025 3.988 3.960 0.005 0.000 0.213 114 G HA3 0.025 3.988 3.960 0.005 0.000 0.213 114 G C 1.390 176.249 174.900 -0.067 0.000 1.143 114 G CA 0.650 45.723 45.100 -0.044 0.000 0.764 114 G HN 0.496 nan 8.290 nan 0.000 0.542 115 K N 0.797 121.080 120.400 -0.195 0.000 2.026 115 K HA -0.128 4.195 4.320 0.005 0.000 0.208 115 K C 1.797 178.363 176.600 -0.056 0.000 1.048 115 K CA 1.676 57.814 56.287 -0.249 0.000 0.929 115 K CB -0.051 32.144 32.500 -0.508 0.000 0.713 115 K HN 0.058 nan 8.250 nan 0.000 0.439 116 D N 1.120 121.494 120.400 -0.043 0.000 2.104 116 D HA -0.167 4.476 4.640 0.005 0.000 0.194 116 D C 1.624 177.944 176.300 0.034 0.000 0.994 116 D CA 1.288 55.289 54.000 0.001 0.000 0.830 116 D CB -0.419 40.378 40.800 -0.005 0.000 0.959 116 D HN 0.273 nan 8.370 nan 0.000 0.452 117 D N -0.565 119.858 120.400 0.038 0.000 2.144 117 D HA -0.161 4.482 4.640 0.005 0.000 0.199 117 D C 1.944 178.287 176.300 0.072 0.000 0.984 117 D CA 0.590 54.618 54.000 0.045 0.000 0.834 117 D CB -0.464 40.360 40.800 0.041 0.000 0.955 117 D HN 0.292 nan 8.370 nan 0.000 0.465 118 Y N 1.351 121.643 120.300 -0.014 0.000 2.145 118 Y HA -0.223 4.328 4.550 0.002 0.000 0.286 118 Y C 2.270 178.195 175.900 0.042 0.000 1.145 118 Y CA 1.220 59.328 58.100 0.014 0.000 1.148 118 Y CB -0.284 38.171 38.460 -0.009 0.000 0.981 118 Y HN -0.208 nan 8.280 nan 0.000 0.507 119 V N 0.471 120.526 119.914 0.234 0.000 2.407 119 V HA -0.297 3.826 4.120 0.005 0.000 0.248 119 V C 2.317 178.452 176.094 0.067 0.000 1.055 119 V CA 2.230 64.631 62.300 0.168 0.000 1.049 119 V CB -0.633 31.275 31.823 0.142 0.000 0.662 119 V HN 0.299 nan 8.190 nan 0.000 0.455 120 K N 0.335 120.759 120.400 0.040 0.000 2.097 120 K HA -0.135 4.188 4.320 0.005 0.000 0.206 120 K C 2.012 178.606 176.600 -0.009 0.000 1.049 120 K CA 1.560 57.857 56.287 0.017 0.000 0.933 120 K CB -0.304 32.204 32.500 0.013 0.000 0.717 120 K HN 0.464 nan 8.250 nan 0.000 0.442 121 A N 0.297 123.085 122.820 -0.054 0.000 2.169 121 A HA -0.005 4.318 4.320 0.005 0.000 0.212 121 A C 1.798 179.308 177.584 -0.123 0.000 1.153 121 A CA 0.405 52.386 52.037 -0.094 0.000 0.756 121 A CB -0.303 18.615 19.000 -0.137 0.000 0.813 121 A HN 0.321 nan 8.150 nan 0.000 0.471 122 L N 0.687 121.838 121.223 -0.120 0.000 2.012 122 L HA -0.038 4.304 4.340 0.005 0.000 0.210 122 L C -0.802 176.069 176.870 0.002 0.000 1.073 122 L CA 2.297 57.077 54.840 -0.099 0.000 0.748 122 L CB -1.169 40.901 42.059 0.017 0.000 0.891 122 L HN 0.141 nan 8.230 nan 0.000 0.431 123 P HA -0.134 nan 4.420 nan 0.000 0.216 123 P C 1.608 179.016 177.300 0.181 0.000 1.153 123 P CA 1.887 65.159 63.100 0.286 0.000 0.858 123 P CB -0.423 31.414 31.700 0.229 0.000 0.789 124 G N -0.521 108.315 108.800 0.059 0.000 2.448 124 G HA2 -0.235 3.727 3.960 0.005 0.000 0.219 124 G HA3 -0.235 3.727 3.960 0.005 0.000 0.219 124 G C 1.522 176.381 174.900 -0.068 0.000 1.127 124 G CA 0.555 45.656 45.100 0.002 0.000 0.766 124 G HN 0.243 nan 8.290 nan 0.000 0.552 125 Q N -0.278 119.466 119.800 -0.092 0.000 2.269 125 Q HA 0.209 4.552 4.340 0.005 0.000 0.201 125 Q C 2.615 178.538 176.000 -0.128 0.000 0.946 125 Q CA 0.396 56.129 55.803 -0.117 0.000 0.877 125 Q CB -0.009 28.654 28.738 -0.126 0.000 0.963 125 Q HN 0.495 nan 8.270 nan 0.000 0.472 126 L N 0.153 121.258 121.223 -0.197 0.000 2.307 126 L HA 0.000 4.343 4.340 0.005 0.000 0.211 126 L C 2.426 178.981 176.870 -0.525 0.000 1.099 126 L CA 0.423 55.072 54.840 -0.319 0.000 0.816 126 L CB -0.235 41.472 42.059 -0.587 0.000 0.952 126 L HN 0.112 nan 8.230 nan 0.000 0.455 127 K N 0.875 120.992 120.400 -0.471 0.000 2.089 127 K HA -0.202 4.121 4.320 0.005 0.000 0.210 127 K C -0.580 175.860 176.600 -0.266 0.000 1.048 127 K CA 1.755 57.883 56.287 -0.265 0.000 0.926 127 K CB -0.716 31.803 32.500 0.032 0.000 0.714 127 K HN 0.160 nan 8.250 nan 0.000 0.448 128 P HA -0.141 nan 4.420 nan 0.000 0.218 128 P C 0.641 177.636 177.300 -0.508 0.000 1.148 128 P CA 1.254 64.066 63.100 -0.480 0.000 0.822 128 P CB -0.015 31.278 31.700 -0.678 0.000 0.784 129 F N -0.380 119.434 119.950 -0.226 0.000 2.206 129 F HA -0.051 4.478 4.527 0.002 0.000 0.298 129 F C 2.452 178.102 175.800 -0.249 0.000 1.090 129 F CA 0.928 58.780 58.000 -0.246 0.000 1.323 129 F CB -1.241 37.593 39.000 -0.278 0.000 1.028 129 F HN -0.066 nan 8.300 nan 0.000 0.492 130 E N 0.491 120.630 120.200 -0.101 0.000 2.051 130 E HA -0.166 4.187 4.350 0.005 0.000 0.192 130 E C 2.082 178.657 176.600 -0.041 0.000 0.991 130 E CA 2.172 58.542 56.400 -0.051 0.000 0.799 130 E CB -0.516 29.221 29.700 0.062 0.000 0.748 130 E HN 0.226 nan 8.360 nan 0.000 0.449 131 T N 0.993 115.509 114.554 -0.065 0.000 2.684 131 T HA -0.166 4.187 4.350 0.005 0.000 0.267 131 T C 1.832 176.490 174.700 -0.070 0.000 1.036 131 T CA 1.531 63.594 62.100 -0.062 0.000 1.148 131 T CB -0.346 68.471 68.868 -0.085 0.000 0.863 131 T HN 0.127 nan 8.240 nan 0.000 0.436 132 L N 0.312 121.479 121.223 -0.092 0.000 2.012 132 L HA -0.096 4.247 4.340 0.005 0.000 0.210 132 L C 2.566 179.393 176.870 -0.073 0.000 1.073 132 L CA 1.239 56.033 54.840 -0.076 0.000 0.748 132 L CB -0.652 41.367 42.059 -0.067 0.000 0.891 132 L HN 0.257 nan 8.230 nan 0.000 0.431 133 L N -0.322 120.842 121.223 -0.099 0.000 2.012 133 L HA -0.245 4.097 4.340 0.005 0.000 0.210 133 L C 2.896 179.731 176.870 -0.058 0.000 1.073 133 L CA 1.759 56.535 54.840 -0.106 0.000 0.748 133 L CB -0.679 41.288 42.059 -0.153 0.000 0.891 133 L HN 0.445 nan 8.230 nan 0.000 0.431 134 S N -0.886 114.788 115.700 -0.042 0.000 2.419 134 S HA -0.241 4.231 4.470 0.005 0.000 0.233 134 S C 1.696 176.281 174.600 -0.024 0.000 1.016 134 S CA 1.059 59.244 58.200 -0.024 0.000 0.974 134 S CB -0.268 62.924 63.200 -0.013 0.000 0.786 134 S HN 0.536 nan 8.310 nan 0.000 0.492 135 Q N 0.584 120.367 119.800 -0.030 0.000 2.319 135 Q HA 0.309 4.652 4.340 0.005 0.000 0.202 135 Q C -0.273 175.715 176.000 -0.020 0.000 0.896 135 Q CA -0.113 55.675 55.803 -0.024 0.000 0.942 135 Q CB 0.156 28.877 28.738 -0.028 0.000 1.083 135 Q HN 0.515 nan 8.270 nan 0.000 0.510 136 N N 0.787 119.474 118.700 -0.022 0.000 2.623 136 N HA 0.079 4.822 4.740 0.005 0.000 0.256 136 N C -1.200 174.302 175.510 -0.013 0.000 1.045 136 N CA -0.142 52.901 53.050 -0.012 0.000 0.863 136 N CB 0.405 38.888 38.487 -0.008 0.000 1.182 136 N HN -0.016 nan 8.380 nan 0.000 0.523 137 Q N 2.097 121.892 119.800 -0.008 0.000 2.453 137 Q HA -0.203 4.140 4.340 0.005 0.000 0.294 137 Q C 0.707 176.695 176.000 -0.019 0.000 1.295 137 Q CA 0.856 56.652 55.803 -0.011 0.000 0.853 137 Q CB -1.694 27.039 28.738 -0.010 0.000 1.193 137 Q HN 0.998 nan 8.270 nan 0.000 0.461 138 G N -1.558 107.231 108.800 -0.018 0.000 2.233 138 G HA2 -0.198 3.765 3.960 0.005 0.000 0.270 138 G HA3 -0.198 3.765 3.960 0.005 0.000 0.270 138 G C 0.794 175.681 174.900 -0.022 0.000 1.011 138 G CA 0.882 45.971 45.100 -0.018 0.000 0.762 138 G HN 1.657 nan 8.290 nan 0.000 0.511 139 G N -1.150 107.631 108.800 -0.031 0.000 2.148 139 G HA2 -0.311 3.652 3.960 0.005 0.000 0.254 139 G HA3 -0.311 3.652 3.960 0.005 0.000 0.254 139 G C 0.884 175.764 174.900 -0.035 0.000 0.981 139 G CA 1.355 46.433 45.100 -0.038 0.000 0.670 139 G HN 0.916 nan 8.290 nan 0.000 0.528 140 K N -0.126 120.243 120.400 -0.051 0.000 2.426 140 K HA 0.151 4.474 4.320 0.005 0.000 0.193 140 K C 2.207 178.710 176.600 -0.162 0.000 1.028 140 K CA 1.282 57.523 56.287 -0.076 0.000 1.047 140 K CB 0.194 32.659 32.500 -0.059 0.000 0.821 140 K HN 0.645 nan 8.250 nan 0.000 0.513 141 T N -2.043 112.391 114.554 -0.200 0.000 2.709 141 T HA 0.285 4.638 4.350 0.005 0.000 0.174 141 T C 0.221 174.505 174.700 -0.694 0.000 0.774 141 T CA -0.383 61.431 62.100 -0.476 0.000 1.309 141 T CB -0.022 68.707 68.868 -0.232 0.000 2.586 141 T HN -0.141 nan 8.240 nan 0.000 0.401 142 F N -0.747 119.241 119.950 0.064 0.000 2.661 142 F HA 0.674 5.203 4.527 0.004 0.000 0.347 142 F C 1.159 176.984 175.800 0.042 0.000 1.086 142 F CA -1.466 56.596 58.000 0.103 0.000 1.016 142 F CB 0.822 39.830 39.000 0.014 0.000 1.368 142 F HN 0.177 nan 8.300 nan 0.000 0.505 143 I N 0.415 121.122 120.570 0.227 0.000 2.439 143 I HA 0.045 4.217 4.170 0.005 0.000 0.251 143 I C -0.015 176.106 176.117 0.006 0.000 1.139 143 I CA 1.257 62.553 61.300 -0.007 0.000 1.438 143 I CB 0.062 38.016 38.000 -0.077 0.000 1.085 143 I HN 0.091 nan 8.210 nan 0.000 0.427 144 V N 1.106 121.044 119.914 0.040 0.000 2.525 144 V HA 0.718 4.841 4.120 0.005 0.000 0.299 144 V C 0.397 176.526 176.094 0.058 0.000 1.034 144 V CA -0.330 61.982 62.300 0.020 0.000 0.863 144 V CB 0.519 32.327 31.823 -0.025 0.000 0.999 144 V HN 0.592 nan 8.190 nan 0.000 0.423 145 G N 4.858 113.694 108.800 0.060 0.000 2.601 145 G HA2 -0.208 3.755 3.960 0.005 0.000 0.252 145 G HA3 -0.208 3.755 3.960 0.005 0.000 0.252 145 G C 0.114 175.104 174.900 0.149 0.000 1.294 145 G CA 0.464 45.609 45.100 0.074 0.000 0.912 145 G HN 1.118 nan 8.290 nan 0.000 0.574 146 D N 0.027 120.516 120.400 0.149 0.000 2.462 146 D HA 0.222 4.865 4.640 0.005 0.000 0.221 146 D C 0.840 177.318 176.300 0.297 0.000 1.173 146 D CA 0.843 54.988 54.000 0.241 0.000 0.831 146 D CB -0.044 40.837 40.800 0.135 0.000 1.001 146 D HN 1.039 nan 8.370 nan 0.000 0.499 147 Q N -0.597 119.249 119.800 0.076 0.000 2.423 147 Q HA 0.458 4.801 4.340 0.005 0.000 0.278 147 Q C -0.671 174.836 176.000 -0.822 0.000 1.097 147 Q CA -1.130 54.481 55.803 -0.320 0.000 0.809 147 Q CB 2.004 30.643 28.738 -0.164 0.000 1.391 147 Q HN 0.076 nan 8.270 nan 0.000 0.428 148 I N 2.244 122.001 120.570 -1.355 0.000 2.754 148 I HA 0.126 4.299 4.170 0.005 0.000 0.285 148 I C -0.356 175.489 176.117 -0.454 0.000 1.166 148 I CA 0.473 61.102 61.300 -1.118 0.000 1.417 148 I CB 0.760 38.198 38.000 -0.936 0.000 1.382 148 I HN 0.936 nan 8.210 nan 0.000 0.588 149 S N 5.108 120.601 115.700 -0.344 0.000 2.667 149 S HA 0.355 4.828 4.470 0.005 0.000 0.292 149 S C 0.557 175.065 174.600 -0.154 0.000 1.126 149 S CA -0.695 57.368 58.200 -0.228 0.000 0.881 149 S CB 1.175 64.176 63.200 -0.331 0.000 1.132 149 S HN 0.642 nan 8.310 nan 0.000 0.492 150 F N 0.189 120.095 119.950 -0.073 0.000 2.269 150 F HA 0.183 4.713 4.527 0.004 0.000 0.301 150 F C 2.205 177.989 175.800 -0.027 0.000 1.082 150 F CA 0.793 58.788 58.000 -0.009 0.000 1.360 150 F CB -1.102 37.790 39.000 -0.180 0.000 1.041 150 F HN 0.644 nan 8.300 nan 0.000 0.512 151 A N 0.773 123.131 122.820 -0.770 0.000 1.972 151 A HA -0.167 4.156 4.320 0.005 0.000 0.219 151 A C 2.030 179.495 177.584 -0.198 0.000 1.169 151 A CA 1.778 53.538 52.037 -0.462 0.000 0.635 151 A CB -0.965 17.703 19.000 -0.554 0.000 0.810 151 A HN 0.499 nan 8.150 nan 0.000 0.446 152 D N -1.090 119.188 120.400 -0.203 0.000 2.097 152 D HA -0.168 4.474 4.640 0.005 0.000 0.195 152 D C 1.654 177.850 176.300 -0.174 0.000 0.989 152 D CA 1.548 55.466 54.000 -0.137 0.000 0.827 152 D CB -0.283 40.364 40.800 -0.254 0.000 0.966 152 D HN 0.617 nan 8.370 nan 0.000 0.456 153 Y N 1.072 121.341 120.300 -0.051 0.000 2.242 153 Y HA -0.140 4.412 4.550 0.004 0.000 0.291 153 Y C 2.304 178.180 175.900 -0.041 0.000 1.137 153 Y CA 0.821 58.890 58.100 -0.053 0.000 1.181 153 Y CB -0.545 37.871 38.460 -0.075 0.000 0.989 153 Y HN -0.056 nan 8.280 nan 0.000 0.527 154 N N 0.401 119.164 118.700 0.104 0.000 2.106 154 N HA -0.143 4.600 4.740 0.005 0.000 0.188 154 N C 1.820 177.310 175.510 -0.034 0.000 1.029 154 N CA 0.889 53.962 53.050 0.038 0.000 0.848 154 N CB -0.493 38.022 38.487 0.047 0.000 1.007 154 N HN 0.279 nan 8.380 nan 0.000 0.423 155 L N 0.518 121.689 121.223 -0.086 0.000 2.042 155 L HA -0.049 4.294 4.340 0.005 0.000 0.210 155 L C 2.124 178.951 176.870 -0.071 0.000 1.076 155 L CA 1.353 56.083 54.840 -0.183 0.000 0.749 155 L CB -1.119 40.810 42.059 -0.218 0.000 0.893 155 L HN 0.268 nan 8.230 nan 0.000 0.432 156 L N -0.132 121.099 121.223 0.013 0.000 2.012 156 L HA -0.257 4.086 4.340 0.005 0.000 0.210 156 L C 2.197 179.079 176.870 0.021 0.000 1.073 156 L CA 2.398 57.245 54.840 0.012 0.000 0.748 156 L CB -1.020 41.005 42.059 -0.056 0.000 0.891 156 L HN 0.525 nan 8.230 nan 0.000 0.431 157 D N -1.119 119.303 120.400 0.037 0.000 2.123 157 D HA -0.254 4.389 4.640 0.005 0.000 0.196 157 D C 2.174 178.479 176.300 0.008 0.000 0.992 157 D CA 1.502 55.534 54.000 0.053 0.000 0.833 157 D CB -0.182 40.660 40.800 0.069 0.000 0.954 157 D HN 0.321 nan 8.370 nan 0.000 0.455 158 L N 0.053 121.259 121.223 -0.028 0.000 2.042 158 L HA -0.110 4.233 4.340 0.005 0.000 0.210 158 L C 2.118 179.027 176.870 0.065 0.000 1.076 158 L CA 1.514 56.340 54.840 -0.024 0.000 0.749 158 L CB -0.383 41.604 42.059 -0.120 0.000 0.893 158 L HN 0.199 nan 8.230 nan 0.000 0.432 159 L N -1.542 119.681 121.223 -0.000 0.000 2.056 159 L HA -0.209 4.134 4.340 0.005 0.000 0.207 159 L C 2.487 179.409 176.870 0.088 0.000 1.078 159 L CA 1.119 55.981 54.840 0.038 0.000 0.749 159 L CB -0.597 41.476 42.059 0.023 0.000 0.901 159 L HN 0.279 nan 8.230 nan 0.000 0.433 160 L N 0.279 121.542 121.223 0.066 0.000 2.012 160 L HA -0.234 4.109 4.340 0.005 0.000 0.210 160 L C 2.593 179.501 176.870 0.064 0.000 1.073 160 L CA 1.608 56.493 54.840 0.076 0.000 0.748 160 L CB -0.570 41.545 42.059 0.093 0.000 0.891 160 L HN 0.354 nan 8.230 nan 0.000 0.431 161 I N -3.315 117.258 120.570 0.004 0.000 2.493 161 I HA -0.238 3.935 4.170 0.005 0.000 0.254 161 I C 2.166 178.223 176.117 -0.100 0.000 1.160 161 I CA 1.475 62.717 61.300 -0.097 0.000 1.445 161 I CB -0.634 37.173 38.000 -0.322 0.000 1.086 161 I HN 0.202 nan 8.210 nan 0.000 0.433 162 H N 1.302 120.362 119.070 -0.017 0.000 2.462 162 H HA 0.021 4.578 4.556 0.001 0.000 0.292 162 H C 2.058 177.454 175.328 0.112 0.000 1.049 162 H CA 1.447 57.550 56.048 0.092 0.000 1.334 162 H CB 0.042 29.860 29.762 0.093 0.000 1.404 162 H HN 0.461 nan 8.280 nan 0.000 0.544 163 E N -0.058 120.248 120.200 0.177 0.000 2.153 163 E HA -0.121 4.232 4.350 0.005 0.000 0.194 163 E C 2.009 178.675 176.600 0.111 0.000 0.988 163 E CA 1.073 57.554 56.400 0.135 0.000 0.811 163 E CB 0.145 29.910 29.700 0.108 0.000 0.746 163 E HN 0.250 nan 8.360 nan 0.000 0.466 164 V N 1.165 121.137 119.914 0.097 0.000 2.379 164 V HA -0.209 3.914 4.120 0.005 0.000 0.245 164 V C 2.232 178.387 176.094 0.101 0.000 1.044 164 V CA 1.147 63.498 62.300 0.085 0.000 1.036 164 V CB -0.276 31.590 31.823 0.071 0.000 0.664 164 V HN 0.211 nan 8.190 nan 0.000 0.453 165 L N 0.563 121.859 121.223 0.121 0.000 2.056 165 L HA 0.133 4.475 4.340 0.005 0.000 0.207 165 L C 1.316 178.264 176.870 0.130 0.000 1.078 165 L CA 2.165 57.085 54.840 0.134 0.000 0.749 165 L CB -0.346 41.798 42.059 0.142 0.000 0.901 165 L HN 0.240 nan 8.230 nan 0.000 0.433 166 A N -0.461 122.452 122.820 0.156 0.000 3.030 166 A HA 0.584 4.907 4.320 0.005 0.000 0.335 166 A C -2.538 175.125 177.584 0.132 0.000 1.089 166 A CA -1.199 50.928 52.037 0.150 0.000 0.807 166 A CB -0.339 18.782 19.000 0.202 0.000 1.099 166 A HN 0.094 nan 8.150 nan 0.000 0.474 167 P HA 0.243 nan 4.420 nan 0.000 0.264 167 P C 1.214 178.564 177.300 0.084 0.000 1.183 167 P CA 2.205 65.358 63.100 0.087 0.000 0.763 167 P CB 0.723 32.464 31.700 0.068 0.000 0.807 168 G N 2.319 111.169 108.800 0.084 0.000 2.159 168 G HA2 -0.371 3.592 3.960 0.005 0.000 0.256 168 G HA3 -0.371 3.592 3.960 0.005 0.000 0.256 168 G C 1.141 176.099 174.900 0.097 0.000 0.977 168 G CA 0.214 45.360 45.100 0.076 0.000 0.652 168 G HN 0.713 nan 8.290 nan 0.000 0.531 169 C N -0.495 118.885 119.300 0.133 0.000 2.419 169 C HA 0.331 4.794 4.460 0.005 0.000 0.283 169 C C 2.415 177.553 174.990 0.248 0.000 1.373 169 C CA 1.178 60.304 59.018 0.180 0.000 1.781 169 C CB -1.160 26.704 27.740 0.207 0.000 1.886 169 C HN 0.470 nan 8.230 nan 0.000 0.520 170 L N 0.912 122.263 121.223 0.213 0.000 2.592 170 L HA 0.107 4.449 4.340 0.005 0.000 0.227 170 L C 1.737 178.707 176.870 0.167 0.000 1.127 170 L CA 0.370 55.371 54.840 0.269 0.000 0.884 170 L CB -0.595 41.581 42.059 0.195 0.000 1.065 170 L HN 0.210 nan 8.230 nan 0.000 0.457 171 D N 1.502 121.951 120.400 0.082 0.000 2.182 171 D HA -0.164 4.479 4.640 0.005 0.000 0.201 171 D C 2.102 178.353 176.300 -0.082 0.000 0.986 171 D CA 1.380 55.386 54.000 0.010 0.000 0.847 171 D CB 0.195 40.996 40.800 0.001 0.000 0.942 171 D HN 0.316 nan 8.370 nan 0.000 0.467 172 A N -0.608 122.084 122.820 -0.212 0.000 2.238 172 A HA 0.076 4.399 4.320 0.005 0.000 0.208 172 A C 0.099 177.195 177.584 -0.814 0.000 1.177 172 A CA 0.115 51.811 52.037 -0.568 0.000 0.804 172 A CB -0.199 18.305 19.000 -0.826 0.000 0.823 172 A HN 0.077 nan 8.150 nan 0.000 0.482 173 F N -1.155 118.801 119.950 0.010 0.000 2.686 173 F HA 0.354 4.880 4.527 -0.002 0.000 0.365 173 F C -2.178 173.629 175.800 0.010 0.000 1.196 173 F CA -2.275 55.729 58.000 0.007 0.000 1.198 173 F CB 1.435 40.443 39.000 0.013 0.000 1.454 173 F HN -0.042 nan 8.300 nan 0.000 0.539 174 P HA -0.158 nan 4.420 nan 0.000 0.216 174 P C 1.815 179.165 177.300 0.084 0.000 1.150 174 P CA 1.533 64.676 63.100 0.072 0.000 0.837 174 P CB 0.398 32.118 31.700 0.032 0.000 0.786 175 L N -1.783 119.494 121.223 0.089 0.000 2.072 175 L HA -0.121 4.222 4.340 0.005 0.000 0.205 175 L C 2.519 179.436 176.870 0.079 0.000 1.079 175 L CA 1.189 56.065 54.840 0.060 0.000 0.752 175 L CB -1.054 41.019 42.059 0.023 0.000 0.906 175 L HN -0.054 nan 8.230 nan 0.000 0.436 176 L N -0.790 120.486 121.223 0.089 0.000 2.042 176 L HA -0.214 4.129 4.340 0.005 0.000 0.210 176 L C 2.791 179.763 176.870 0.170 0.000 1.076 176 L CA 1.082 55.979 54.840 0.096 0.000 0.749 176 L CB -0.488 41.603 42.059 0.053 0.000 0.893 176 L HN 0.197 nan 8.230 nan 0.000 0.432 177 S N -0.267 115.523 115.700 0.149 0.000 2.353 177 S HA -0.218 4.255 4.470 0.005 0.000 0.222 177 S C 2.159 176.817 174.600 0.096 0.000 1.035 177 S CA 1.407 59.677 58.200 0.118 0.000 1.025 177 S CB -0.311 62.948 63.200 0.098 0.000 0.902 177 S HN 0.517 nan 8.310 nan 0.000 0.440 178 A N 0.217 123.091 122.820 0.089 0.000 1.933 178 A HA -0.121 4.202 4.320 0.005 0.000 0.218 178 A C 1.946 179.572 177.584 0.070 0.000 1.175 178 A CA 1.688 53.761 52.037 0.060 0.000 0.628 178 A CB -0.981 18.046 19.000 0.045 0.000 0.814 178 A HN 0.634 nan 8.150 nan 0.000 0.444 179 Y N 0.703 120.981 120.300 -0.037 0.000 2.128 179 Y HA -0.217 4.336 4.550 0.005 0.000 0.284 179 Y C 2.301 178.171 175.900 -0.051 0.000 1.154 179 Y CA 2.100 60.162 58.100 -0.062 0.000 1.149 179 Y CB -0.446 37.979 38.460 -0.059 0.000 0.976 179 Y HN 0.061 nan 8.280 nan 0.000 0.505 180 V N 0.394 120.326 119.914 0.031 0.000 2.287 180 V HA -0.319 3.804 4.120 0.005 0.000 0.248 180 V C 2.641 178.683 176.094 -0.087 0.000 1.053 180 V CA 2.073 64.335 62.300 -0.064 0.000 1.027 180 V CB -1.626 30.221 31.823 0.040 0.000 0.646 180 V HN 0.663 nan 8.190 nan 0.000 0.447 181 G N -0.704 108.075 108.800 -0.037 0.000 2.440 181 G HA2 -0.312 3.651 3.960 0.005 0.000 0.218 181 G HA3 -0.312 3.651 3.960 0.005 0.000 0.218 181 G C 1.722 176.581 174.900 -0.068 0.000 1.154 181 G CA 1.054 46.132 45.100 -0.036 0.000 0.767 181 G HN 0.441 nan 8.290 nan 0.000 0.552 182 R N -0.194 120.248 120.500 -0.097 0.000 2.062 182 R HA 0.100 4.443 4.340 0.005 0.000 0.231 182 R C 2.638 178.848 176.300 -0.150 0.000 1.136 182 R CA 1.073 57.101 56.100 -0.120 0.000 0.948 182 R CB -0.388 29.826 30.300 -0.144 0.000 0.845 182 R HN 0.367 nan 8.270 nan 0.000 0.430 183 L N 0.131 121.205 121.223 -0.248 0.000 2.083 183 L HA -0.136 4.207 4.340 0.005 0.000 0.209 183 L C 2.335 179.132 176.870 -0.122 0.000 1.083 183 L CA 1.279 55.983 54.840 -0.226 0.000 0.752 183 L CB -0.313 41.502 42.059 -0.408 0.000 0.899 183 L HN 0.242 nan 8.230 nan 0.000 0.433 184 S N -0.071 115.562 115.700 -0.112 0.000 2.469 184 S HA -0.078 4.395 4.470 0.005 0.000 0.238 184 S C 1.898 176.478 174.600 -0.034 0.000 0.998 184 S CA 1.007 59.172 58.200 -0.059 0.000 0.957 184 S CB -0.112 63.057 63.200 -0.051 0.000 0.764 184 S HN 0.490 nan 8.310 nan 0.000 0.514 185 A N 1.095 123.892 122.820 -0.038 0.000 2.218 185 A HA 0.197 4.519 4.320 0.005 0.000 0.209 185 A C 0.826 178.407 177.584 -0.004 0.000 1.168 185 A CA -0.230 51.795 52.037 -0.019 0.000 0.804 185 A CB -0.042 18.943 19.000 -0.024 0.000 0.834 185 A HN 0.335 nan 8.150 nan 0.000 0.482 186 R N 0.657 121.157 120.500 0.000 0.000 2.480 186 R HA 0.110 4.453 4.340 0.005 0.000 0.303 186 R C -1.808 174.514 176.300 0.037 0.000 0.985 186 R CA -1.052 55.064 56.100 0.026 0.000 1.051 186 R CB 0.111 30.437 30.300 0.044 0.000 0.935 186 R HN 0.153 nan 8.270 nan 0.000 0.410 187 P HA -0.246 nan 4.420 nan 0.000 0.215 187 P C 0.466 177.799 177.300 0.054 0.000 1.163 187 P CA 1.517 64.640 63.100 0.039 0.000 0.894 187 P CB 0.224 31.946 31.700 0.035 0.000 0.791 188 K N -1.291 119.147 120.400 0.064 0.000 2.097 188 K HA -0.112 4.211 4.320 0.005 0.000 0.205 188 K C 1.989 178.656 176.600 0.112 0.000 1.050 188 K CA 0.920 57.256 56.287 0.082 0.000 0.938 188 K CB -0.806 31.736 32.500 0.070 0.000 0.718 188 K HN 0.042 nan 8.250 nan 0.000 0.442 189 L N 2.057 123.340 121.223 0.100 0.000 2.056 189 L HA -0.141 4.202 4.340 0.005 0.000 0.207 189 L C 2.214 179.145 176.870 0.103 0.000 1.078 189 L CA 1.791 56.705 54.840 0.123 0.000 0.749 189 L CB -0.471 41.653 42.059 0.107 0.000 0.901 189 L HN 0.021 nan 8.230 nan 0.000 0.433 190 K N -0.634 119.799 120.400 0.055 0.000 2.044 190 K HA -0.225 4.098 4.320 0.005 0.000 0.210 190 K C 1.959 178.576 176.600 0.028 0.000 1.049 190 K CA 1.656 57.956 56.287 0.022 0.000 0.927 190 K CB -0.264 32.246 32.500 0.017 0.000 0.713 190 K HN 0.433 nan 8.250 nan 0.000 0.443 191 A N 0.694 123.552 122.820 0.063 0.000 1.902 191 A HA -0.172 4.151 4.320 0.005 0.000 0.217 191 A C 2.017 179.655 177.584 0.090 0.000 1.181 191 A CA 1.473 53.551 52.037 0.069 0.000 0.623 191 A CB -0.836 18.214 19.000 0.083 0.000 0.818 191 A HN 0.547 nan 8.150 nan 0.000 0.443 192 F N 0.625 120.572 119.950 -0.006 0.000 2.102 192 F HA -0.108 4.421 4.527 0.004 0.000 0.298 192 F C 1.840 177.589 175.800 -0.085 0.000 1.105 192 F CA 1.647 59.648 58.000 0.002 0.000 1.239 192 F CB -0.308 38.714 39.000 0.037 0.000 0.991 192 F HN 0.127 nan 8.300 nan 0.000 0.474 193 L N -0.115 120.936 121.223 -0.286 0.000 2.191 193 L HA -0.160 4.183 4.340 0.005 0.000 0.212 193 L C 2.477 179.179 176.870 -0.280 0.000 1.103 193 L CA 1.045 55.528 54.840 -0.595 0.000 0.769 193 L CB -0.940 40.883 42.059 -0.393 0.000 0.908 193 L HN 0.288 nan 8.230 nan 0.000 0.438 194 A N -0.761 121.977 122.820 -0.137 0.000 2.238 194 A HA 0.062 4.385 4.320 0.005 0.000 0.210 194 A C 1.295 178.856 177.584 -0.038 0.000 1.179 194 A CA 0.331 52.339 52.037 -0.049 0.000 0.827 194 A CB -0.177 18.810 19.000 -0.022 0.000 0.856 194 A HN 0.395 nan 8.150 nan 0.000 0.488 195 S N -0.332 115.318 115.700 -0.084 0.000 2.592 195 S HA 0.355 4.828 4.470 0.005 0.000 0.271 195 S C -1.730 172.846 174.600 -0.040 0.000 1.326 195 S CA -0.938 57.228 58.200 -0.056 0.000 1.024 195 S CB 0.964 64.131 63.200 -0.055 0.000 0.921 195 S HN 0.038 nan 8.310 nan 0.000 0.527 196 P HA -0.143 nan 4.420 nan 0.000 0.217 196 P C 1.338 178.632 177.300 -0.010 0.000 1.148 196 P CA 1.287 64.381 63.100 -0.009 0.000 0.828 196 P CB 0.021 31.718 31.700 -0.004 0.000 0.783 197 E N -1.940 118.254 120.200 -0.009 0.000 2.130 197 E HA -0.250 4.102 4.350 0.005 0.000 0.196 197 E C 1.756 178.365 176.600 0.016 0.000 0.998 197 E CA 1.129 57.543 56.400 0.024 0.000 0.806 197 E CB -0.312 29.429 29.700 0.069 0.000 0.738 197 E HN 0.286 nan 8.360 nan 0.000 0.459 198 Y N -0.731 119.412 120.300 -0.261 0.000 2.314 198 Y HA 0.001 4.554 4.550 0.004 0.000 0.294 198 Y C 1.986 177.806 175.900 -0.135 0.000 1.139 198 Y CA 0.708 58.637 58.100 -0.286 0.000 1.162 198 Y CB -0.027 38.035 38.460 -0.662 0.000 1.121 198 Y HN -0.153 nan 8.280 nan 0.000 0.529 199 V N 1.433 121.366 119.914 0.032 0.000 2.407 199 V HA -0.286 3.837 4.120 0.005 0.000 0.248 199 V C 1.301 177.355 176.094 -0.067 0.000 1.055 199 V CA 2.117 64.418 62.300 0.001 0.000 1.049 199 V CB -0.652 31.198 31.823 0.045 0.000 0.662 199 V HN 0.453 nan 8.190 nan 0.000 0.455 200 N N -0.072 118.596 118.700 -0.052 0.000 2.461 200 N HA 0.156 4.898 4.740 0.005 0.000 0.188 200 N C 0.209 175.689 175.510 -0.052 0.000 1.134 200 N CA 0.318 53.343 53.050 -0.042 0.000 0.878 200 N CB -0.054 38.422 38.487 -0.019 0.000 0.972 200 N HN 0.406 nan 8.380 nan 0.000 0.456 201 L N 2.008 123.177 121.223 -0.090 0.000 2.325 201 L HA 0.419 4.762 4.340 0.005 0.000 0.279 201 L C -2.022 174.784 176.870 -0.107 0.000 1.054 201 L CA -1.831 52.962 54.840 -0.079 0.000 0.804 201 L CB 1.424 43.444 42.059 -0.065 0.000 1.200 201 L HN -0.157 nan 8.230 nan 0.000 0.436 202 P HA 0.185 nan 4.420 nan 0.000 0.277 202 P C 0.852 178.119 177.300 -0.056 0.000 1.240 202 P CA -0.358 62.703 63.100 -0.066 0.000 0.798 202 P CB 1.427 33.096 31.700 -0.052 0.000 0.979 203 I N -0.114 120.427 120.570 -0.049 0.000 2.163 203 I HA -0.174 3.999 4.170 0.005 0.000 0.243 203 I C 1.188 177.341 176.117 0.060 0.000 1.085 203 I CA 1.603 62.901 61.300 -0.003 0.000 1.347 203 I CB -0.367 37.648 38.000 0.025 0.000 1.044 203 I HN 0.395 nan 8.210 nan 0.000 0.408 204 N N -0.312 118.402 118.700 0.023 0.000 2.545 204 N HA 0.273 5.016 4.740 0.005 0.000 0.289 204 N C 0.548 176.071 175.510 0.022 0.000 1.279 204 N CA -0.077 53.003 53.050 0.050 0.000 0.824 204 N CB 1.273 39.681 38.487 -0.132 0.000 1.395 204 N HN -0.001 nan 8.380 nan 0.000 0.526 205 G N -0.410 108.463 108.800 0.121 0.000 3.042 205 G HA2 -0.113 3.850 3.960 0.005 0.000 0.212 205 G HA3 -0.113 3.850 3.960 0.005 0.000 0.212 205 G C 0.653 175.557 174.900 0.006 0.000 1.166 205 G CA 0.047 45.167 45.100 0.033 0.000 0.767 205 G HN 0.621 nan 8.290 nan 0.000 0.546 206 N N -0.604 118.071 118.700 -0.041 0.000 2.187 206 N HA 0.197 4.940 4.740 0.005 0.000 0.212 206 N C 1.376 176.786 175.510 -0.166 0.000 1.152 206 N CA 0.223 53.216 53.050 -0.096 0.000 0.872 206 N CB 0.102 38.523 38.487 -0.111 0.000 1.025 206 N HN 0.275 nan 8.380 nan 0.000 0.514 207 G N 0.280 108.982 108.800 -0.163 0.000 2.162 207 G HA2 -0.309 3.654 3.960 0.005 0.000 0.260 207 G HA3 -0.309 3.654 3.960 0.005 0.000 0.260 207 G C -0.361 174.394 174.900 -0.241 0.000 0.976 207 G CA 0.427 45.427 45.100 -0.166 0.000 0.655 207 G HN 0.495 nan 8.290 nan 0.000 0.533 208 K N 0.313 120.508 120.400 -0.342 0.000 2.123 208 K HA 0.653 4.975 4.320 0.005 0.000 0.259 208 K C 0.435 176.824 176.600 -0.352 0.000 0.960 208 K CA -0.332 55.655 56.287 -0.500 0.000 0.872 208 K CB 1.343 33.369 32.500 -0.789 0.000 1.079 208 K HN 0.663 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.641 119.800 -0.265 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 209 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481