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 2v69_1_I DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.358 176.300 0.097 0.000 1.140 2 M CA 0.000 55.340 55.300 0.067 0.000 0.988 2 M CB 0.000 32.644 32.600 0.073 0.000 1.302 3 V N 1.847 121.812 119.914 0.084 0.000 2.398 3 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 3 V C -0.707 175.474 176.094 0.145 0.000 1.026 3 V CA -0.343 62.024 62.300 0.110 0.000 0.868 3 V CB 1.641 33.503 31.823 0.064 0.000 0.982 3 V HN 0.821 nan 8.190 nan 0.000 0.443 4 W N 4.426 125.735 121.300 0.014 0.000 2.356 4 W HA 0.172 4.832 4.660 -0.000 0.000 0.311 4 W C 0.431 176.956 176.519 0.009 0.000 1.328 4 W CA 0.043 57.399 57.345 0.018 0.000 1.251 4 W CB 1.251 30.732 29.460 0.034 0.000 1.280 4 W HN 0.576 nan 8.180 nan 0.000 0.524 5 T N 8.068 122.440 114.554 -0.303 0.000 2.851 5 T HA 0.128 4.478 4.350 -0.000 0.000 0.298 5 T C -0.947 173.708 174.700 -0.073 0.000 0.977 5 T CA -1.313 60.686 62.100 -0.168 0.000 1.126 5 T CB 1.289 70.025 68.868 -0.221 0.000 0.916 5 T HN 0.379 nan 8.240 nan 0.000 0.529 6 P HA 0.136 nan 4.420 nan 0.000 0.240 6 P C -0.346 176.949 177.300 -0.009 0.000 1.190 6 P CA 0.224 63.343 63.100 0.031 0.000 0.781 6 P CB 0.217 31.939 31.700 0.037 0.000 0.931 7 V N 0.841 120.730 119.914 -0.042 0.000 2.656 7 V HA 0.325 4.445 4.120 -0.000 0.000 0.307 7 V C -0.564 175.485 176.094 -0.075 0.000 1.051 7 V CA -0.903 61.370 62.300 -0.046 0.000 0.893 7 V CB 1.667 33.466 31.823 -0.040 0.000 0.999 7 V HN -0.118 nan 8.190 nan 0.000 0.426 8 N N 2.714 121.377 118.700 -0.061 0.000 2.462 8 N HA 0.265 5.005 4.740 -0.000 0.000 0.242 8 N C -0.160 175.335 175.510 -0.025 0.000 1.010 8 N CA -0.074 52.960 53.050 -0.027 0.000 0.939 8 N CB 0.349 38.839 38.487 0.005 0.000 1.127 8 N HN 0.783 nan 8.380 nan 0.000 0.509 9 N N 1.655 120.339 118.700 -0.026 0.000 2.761 9 N HA 0.067 4.807 4.740 -0.000 0.000 0.317 9 N C -0.784 174.754 175.510 0.046 0.000 1.546 9 N CA -0.299 52.737 53.050 -0.024 0.000 1.015 9 N CB 0.233 38.664 38.487 -0.094 0.000 1.343 9 N HN 0.287 nan 8.380 nan 0.000 0.504 10 K N 1.264 121.710 120.400 0.077 0.000 2.379 10 K HA 0.160 4.480 4.320 -0.000 0.000 0.284 10 K C 0.261 176.981 176.600 0.199 0.000 1.044 10 K CA 0.120 56.434 56.287 0.045 0.000 0.974 10 K CB 0.953 33.384 32.500 -0.114 0.000 0.962 10 K HN 0.205 nan 8.250 nan 0.000 0.474 11 M N 1.745 121.426 119.600 0.134 0.000 2.705 11 M HA 0.357 4.837 4.480 -0.000 0.000 0.272 11 M C -0.036 176.387 176.300 0.207 0.000 1.172 11 M CA -0.281 55.147 55.300 0.213 0.000 0.901 11 M CB 0.322 33.042 32.600 0.200 0.000 1.516 11 M HN 0.538 nan 8.290 nan 0.000 0.530 12 F N 0.284 120.362 119.950 0.213 0.000 2.538 12 F HA 0.179 4.706 4.527 0.000 0.000 0.390 12 F C 0.153 176.016 175.800 0.105 0.000 1.448 12 F CA -0.086 58.014 58.000 0.166 0.000 1.115 12 F CB 0.518 39.616 39.000 0.164 0.000 1.268 12 F HN 0.503 nan 8.300 nan 0.000 0.515 13 E N -0.961 119.352 120.200 0.188 0.000 3.395 13 E HA -0.236 4.114 4.350 -0.000 0.000 0.254 13 E C 0.023 176.688 176.600 0.109 0.000 1.446 13 E CA 1.174 57.630 56.400 0.093 0.000 2.083 13 E CB -1.079 28.620 29.700 -0.001 0.000 2.051 13 E HN 0.174 nan 8.360 nan 0.000 0.502 14 T N 1.016 115.553 114.554 -0.028 0.000 2.866 14 T HA 0.210 4.560 4.350 -0.000 0.000 0.293 14 T C 0.987 175.639 174.700 -0.080 0.000 1.005 14 T CA 1.278 63.244 62.100 -0.223 0.000 1.162 14 T CB -0.545 68.040 68.868 -0.471 0.000 0.968 14 T HN 0.445 nan 8.240 nan 0.000 0.530 15 F N 0.084 120.121 119.950 0.145 0.000 2.656 15 F HA -0.310 4.217 4.527 -0.000 0.000 0.381 15 F C 1.981 177.882 175.800 0.170 0.000 0.603 15 F CA 0.507 58.578 58.000 0.118 0.000 1.335 15 F CB -2.032 36.982 39.000 0.024 0.000 1.836 15 F HN 0.668 nan 8.300 nan 0.000 0.290 16 S N -0.910 115.023 115.700 0.388 0.000 2.607 16 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 16 S C 0.876 175.630 174.600 0.257 0.000 0.969 16 S CA 0.767 59.161 58.200 0.324 0.000 0.927 16 S CB -0.349 63.061 63.200 0.349 0.000 0.772 16 S HN 0.522 nan 8.310 nan 0.000 0.533 17 Y N 1.144 121.574 120.300 0.217 0.000 2.462 17 Y HA 0.494 5.044 4.550 -0.000 0.000 0.261 17 Y C 0.956 176.966 175.900 0.183 0.000 1.146 17 Y CA -0.534 57.692 58.100 0.210 0.000 1.283 17 Y CB 0.112 38.672 38.460 0.167 0.000 1.090 17 Y HN 0.227 nan 8.280 nan 0.000 0.526 18 L N 0.607 121.999 121.223 0.282 0.000 2.448 18 L HA 0.340 4.680 4.340 -0.000 0.000 0.258 18 L C -1.993 174.946 176.870 0.115 0.000 1.104 18 L CA -2.180 52.761 54.840 0.170 0.000 0.800 18 L CB 0.156 42.285 42.059 0.117 0.000 1.241 18 L HN -0.129 nan 8.230 nan 0.000 0.472 19 P HA 0.215 nan 4.420 nan 0.000 0.275 19 P C -2.503 174.813 177.300 0.026 0.000 1.228 19 P CA -1.106 62.021 63.100 0.046 0.000 0.786 19 P CB -0.341 31.372 31.700 0.022 0.000 0.927 20 P HA 0.029 nan 4.420 nan 0.000 0.266 20 P C -0.342 176.945 177.300 -0.023 0.000 1.193 20 P CA 0.323 63.437 63.100 0.024 0.000 0.770 20 P CB 0.258 31.979 31.700 0.035 0.000 0.836 21 L N 2.107 123.301 121.223 -0.048 0.000 2.410 21 L HA 0.160 4.500 4.340 -0.000 0.000 0.273 21 L C 1.347 178.178 176.870 -0.066 0.000 1.152 21 L CA -0.351 54.426 54.840 -0.104 0.000 0.855 21 L CB 0.059 42.007 42.059 -0.187 0.000 1.129 21 L HN 0.479 nan 8.230 nan 0.000 0.463 22 T N -2.035 112.475 114.554 -0.073 0.000 2.860 22 T HA 0.034 4.384 4.350 -0.000 0.000 0.299 22 T C 0.845 175.519 174.700 -0.043 0.000 1.045 22 T CA -0.789 61.281 62.100 -0.049 0.000 1.071 22 T CB 1.033 69.872 68.868 -0.048 0.000 0.985 22 T HN 0.499 nan 8.240 nan 0.000 0.537 23 D N 0.113 120.497 120.400 -0.025 0.000 2.271 23 D HA -0.131 4.509 4.640 -0.000 0.000 0.207 23 D C 1.730 178.022 176.300 -0.015 0.000 0.983 23 D CA 1.369 55.361 54.000 -0.013 0.000 0.878 23 D CB -0.017 40.777 40.800 -0.010 0.000 0.920 23 D HN 0.921 nan 8.370 nan 0.000 0.479 24 E N 0.181 120.364 120.200 -0.028 0.000 2.216 24 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 24 E C 1.688 178.258 176.600 -0.050 0.000 0.973 24 E CA 0.165 56.548 56.400 -0.029 0.000 0.851 24 E CB 0.112 29.795 29.700 -0.029 0.000 0.804 24 E HN 0.226 nan 8.360 nan 0.000 0.477 25 Q N 0.568 120.318 119.800 -0.084 0.000 2.119 25 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 25 Q C 2.328 178.228 176.000 -0.166 0.000 0.972 25 Q CA 1.430 57.146 55.803 -0.145 0.000 0.847 25 Q CB -0.001 28.621 28.738 -0.192 0.000 0.903 25 Q HN 0.394 nan 8.270 nan 0.000 0.433 26 I N 0.535 121.036 120.570 -0.115 0.000 2.163 26 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 26 I C 2.393 178.543 176.117 0.054 0.000 1.085 26 I CA 1.112 62.396 61.300 -0.027 0.000 1.347 26 I CB -0.439 37.602 38.000 0.068 0.000 1.044 26 I HN 0.175 nan 8.210 nan 0.000 0.408 27 A N 0.638 123.477 122.820 0.031 0.000 1.972 27 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 27 A C 2.523 180.136 177.584 0.048 0.000 1.169 27 A CA 1.762 53.827 52.037 0.047 0.000 0.635 27 A CB -0.716 18.299 19.000 0.025 0.000 0.810 27 A HN 0.455 nan 8.150 nan 0.000 0.446 28 A N -1.041 121.785 122.820 0.010 0.000 1.930 28 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 28 A C 2.122 179.743 177.584 0.062 0.000 1.175 28 A CA 1.553 53.596 52.037 0.010 0.000 0.627 28 A CB -0.404 18.567 19.000 -0.049 0.000 0.815 28 A HN 0.499 nan 8.150 nan 0.000 0.443 29 Q N -0.152 119.683 119.800 0.058 0.000 2.050 29 Q HA -0.110 4.229 4.340 -0.000 0.000 0.202 29 Q C 2.323 178.503 176.000 0.300 0.000 0.980 29 Q CA 1.680 57.599 55.803 0.193 0.000 0.840 29 Q CB -0.922 27.929 28.738 0.187 0.000 0.898 29 Q HN 0.488 nan 8.270 nan 0.000 0.424 30 V N 2.082 122.139 119.914 0.239 0.000 2.469 30 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 30 V C 1.767 177.953 176.094 0.153 0.000 1.064 30 V CA 1.907 64.325 62.300 0.197 0.000 1.066 30 V CB -0.594 31.316 31.823 0.146 0.000 0.667 30 V HN 0.228 nan 8.190 nan 0.000 0.461 31 D N -0.889 119.592 120.400 0.136 0.000 2.097 31 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 31 D C 1.975 178.347 176.300 0.121 0.000 0.989 31 D CA 1.468 55.529 54.000 0.102 0.000 0.827 31 D CB -0.312 40.539 40.800 0.085 0.000 0.966 31 D HN 0.533 nan 8.370 nan 0.000 0.456 32 Y N 1.430 121.761 120.300 0.051 0.000 2.165 32 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 32 Y C 2.237 178.159 175.900 0.037 0.000 1.155 32 Y CA 1.065 59.195 58.100 0.050 0.000 1.164 32 Y CB -0.415 38.122 38.460 0.129 0.000 0.978 32 Y HN -0.066 nan 8.280 nan 0.000 0.513 33 I N -1.382 119.292 120.570 0.173 0.000 2.113 33 I HA -0.334 3.836 4.170 -0.000 0.000 0.238 33 I C 2.199 178.287 176.117 -0.049 0.000 1.070 33 I CA 1.552 62.953 61.300 0.167 0.000 1.332 33 I CB -0.620 37.533 38.000 0.256 0.000 1.044 33 I HN 0.014 nan 8.210 nan 0.000 0.402 34 V N 0.967 120.868 119.914 -0.021 0.000 2.427 34 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 34 V C 2.677 178.680 176.094 -0.152 0.000 1.051 34 V CA 1.718 63.984 62.300 -0.056 0.000 1.048 34 V CB -1.043 30.777 31.823 -0.005 0.000 0.666 34 V HN 0.496 nan 8.190 nan 0.000 0.456 35 A N 0.282 122.992 122.820 -0.184 0.000 1.978 35 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 35 A C 1.982 179.329 177.584 -0.396 0.000 1.170 35 A CA 2.083 53.982 52.037 -0.230 0.000 0.636 35 A CB -0.511 18.385 19.000 -0.175 0.000 0.810 35 A HN 0.627 nan 8.150 nan 0.000 0.448 36 N N -1.565 116.717 118.700 -0.695 0.000 2.280 36 N HA 0.152 4.892 4.740 -0.000 0.000 0.192 36 N C 1.041 176.009 175.510 -0.904 0.000 1.109 36 N CA 0.876 53.292 53.050 -1.057 0.000 0.855 36 N CB 0.614 37.787 38.487 -2.189 0.000 0.974 36 N HN 0.627 nan 8.380 nan 0.000 0.482 37 G N 0.519 109.013 108.800 -0.509 0.000 2.157 37 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.248 37 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.248 37 G C -0.263 174.628 174.900 -0.016 0.000 0.979 37 G CA -0.319 44.653 45.100 -0.213 0.000 0.650 37 G HN 0.174 nan 8.290 nan 0.000 0.529 38 W N -0.071 121.228 121.300 -0.000 0.000 2.184 38 W HA 0.675 5.335 4.660 -0.000 0.000 0.338 38 W C 0.548 177.093 176.519 0.043 0.000 1.257 38 W CA -1.555 55.806 57.345 0.027 0.000 1.243 38 W CB 0.054 29.509 29.460 -0.008 0.000 1.122 38 W HN 0.023 nan 8.180 nan 0.000 0.585 39 I N 4.934 125.701 120.570 0.328 0.000 2.337 39 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 39 I C -1.831 174.341 176.117 0.090 0.000 1.046 39 I CA -1.696 59.724 61.300 0.200 0.000 1.324 39 I CB 0.211 38.363 38.000 0.255 0.000 1.409 39 I HN -0.101 nan 8.210 nan 0.000 0.494 40 P HA 0.321 nan 4.420 nan 0.000 0.281 40 P C -0.888 176.384 177.300 -0.047 0.000 1.249 40 P CA -0.569 62.515 63.100 -0.028 0.000 0.810 40 P CB 1.307 33.017 31.700 0.016 0.000 1.008 41 C N 2.622 121.871 119.300 -0.086 0.000 3.239 41 C HA 0.624 5.084 4.460 -0.000 0.000 0.329 41 C C -1.633 173.365 174.990 0.014 0.000 1.252 41 C CA -0.501 58.521 59.018 0.007 0.000 1.323 41 C CB 0.464 28.266 27.740 0.103 0.000 1.663 41 C HN 0.457 nan 8.230 nan 0.000 0.487 42 L N 3.395 124.708 121.223 0.150 0.000 2.346 42 L HA 0.676 5.016 4.340 -0.000 0.000 0.276 42 L C -0.241 176.809 176.870 0.301 0.000 1.006 42 L CA -0.116 54.829 54.840 0.176 0.000 0.817 42 L CB 1.726 43.889 42.059 0.175 0.000 1.272 42 L HN 0.662 nan 8.230 nan 0.000 0.421 43 E N 2.464 122.832 120.200 0.279 0.000 2.312 43 E HA 0.654 5.003 4.350 -0.000 0.000 0.267 43 E C -1.558 175.363 176.600 0.536 0.000 0.894 43 E CA -0.663 55.955 56.400 0.363 0.000 0.773 43 E CB 2.875 32.744 29.700 0.281 0.000 1.241 43 E HN 0.376 nan 8.360 nan 0.000 0.432 44 F N -0.502 119.611 119.950 0.273 0.000 2.626 44 F HA 0.905 5.432 4.527 -0.000 0.000 0.311 44 F C -1.420 174.175 175.800 -0.343 0.000 1.088 44 F CA -1.052 56.943 58.000 -0.008 0.000 0.949 44 F CB 1.422 40.332 39.000 -0.150 0.000 1.322 44 F HN 0.479 nan 8.300 nan 0.000 0.461 45 A N 1.416 123.896 122.820 -0.567 0.000 2.547 45 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 45 A C -1.041 176.340 177.584 -0.338 0.000 1.056 45 A CA -0.830 50.767 52.037 -0.734 0.000 0.688 45 A CB 1.255 19.311 19.000 -1.573 0.000 1.282 45 A HN 0.995 nan 8.150 nan 0.000 0.400 46 E N 1.361 121.447 120.200 -0.189 0.000 2.410 46 E HA 0.488 4.838 4.350 -0.000 0.000 0.255 46 E C 1.197 177.801 176.600 0.007 0.000 1.194 46 E CA -0.090 56.282 56.400 -0.047 0.000 0.955 46 E CB 0.620 30.317 29.700 -0.005 0.000 0.988 46 E HN 0.931 nan 8.360 nan 0.000 0.461 47 A N 1.833 124.706 122.820 0.088 0.000 1.958 47 A HA -0.321 3.998 4.320 -0.000 0.000 0.221 47 A C 1.419 179.084 177.584 0.135 0.000 1.178 47 A CA 2.432 54.590 52.037 0.202 0.000 0.642 47 A CB -0.976 18.113 19.000 0.149 0.000 0.816 47 A HN 0.761 nan 8.150 nan 0.000 0.453 48 D N -0.058 120.380 120.400 0.063 0.000 2.106 48 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 48 D C 1.342 177.645 176.300 0.005 0.000 0.977 48 D CA 1.155 55.187 54.000 0.053 0.000 0.844 48 D CB -0.279 40.548 40.800 0.044 0.000 1.002 48 D HN 0.312 nan 8.370 nan 0.000 0.461 49 K N 0.887 121.255 120.400 -0.052 0.000 2.665 49 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 49 K C 1.090 177.583 176.600 -0.178 0.000 1.021 49 K CA 0.168 56.403 56.287 -0.087 0.000 1.066 49 K CB 0.108 32.538 32.500 -0.116 0.000 0.849 49 K HN 0.122 nan 8.250 nan 0.000 0.500 50 A N 0.007 122.687 122.820 -0.233 0.000 1.956 50 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 50 A C 0.457 177.915 177.584 -0.210 0.000 1.188 50 A CA 0.288 52.100 52.037 -0.375 0.000 0.675 50 A CB 0.068 18.555 19.000 -0.855 0.000 0.845 50 A HN 0.225 nan 8.150 nan 0.000 0.455 51 Y N -1.181 119.101 120.300 -0.030 0.000 2.387 51 Y HA 0.435 4.985 4.550 -0.000 0.000 0.330 51 Y C 0.410 176.285 175.900 -0.041 0.000 1.133 51 Y CA -0.985 57.064 58.100 -0.086 0.000 1.152 51 Y CB 1.506 39.897 38.460 -0.115 0.000 1.215 51 Y HN -0.109 nan 8.280 nan 0.000 0.466 52 V N 4.054 124.041 119.914 0.122 0.000 2.493 52 V HA 0.061 4.181 4.120 -0.000 0.000 0.292 52 V C 0.122 176.252 176.094 0.060 0.000 1.016 52 V CA 0.725 63.044 62.300 0.031 0.000 1.097 52 V CB -0.065 31.684 31.823 -0.124 0.000 0.947 52 V HN 0.905 nan 8.190 nan 0.000 0.479 53 S N 4.565 120.322 115.700 0.094 0.000 2.903 53 S HA 0.609 5.079 4.470 -0.000 0.000 0.314 53 S C -0.522 174.159 174.600 0.135 0.000 1.177 53 S CA -0.440 57.823 58.200 0.104 0.000 0.859 53 S CB 2.120 65.366 63.200 0.078 0.000 1.265 53 S HN 0.784 nan 8.310 nan 0.000 0.584 54 N N -0.002 118.759 118.700 0.102 0.000 2.605 54 N HA 0.080 4.820 4.740 -0.000 0.000 0.265 54 N C 0.212 175.731 175.510 0.015 0.000 1.625 54 N CA -0.276 52.829 53.050 0.093 0.000 0.862 54 N CB 0.597 39.146 38.487 0.103 0.000 1.415 54 N HN 0.770 nan 8.380 nan 0.000 0.513 55 E N 0.157 120.366 120.200 0.016 0.000 2.371 55 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 55 E C 0.431 176.981 176.600 -0.083 0.000 1.012 55 E CA 0.493 56.878 56.400 -0.024 0.000 0.860 55 E CB 0.093 29.795 29.700 0.004 0.000 0.811 55 E HN 0.169 nan 8.360 nan 0.000 0.502 56 S N 0.751 116.393 115.700 -0.098 0.000 2.527 56 S HA 0.202 4.672 4.470 -0.000 0.000 0.222 56 S C 1.809 175.957 174.600 -0.752 0.000 0.985 56 S CA 0.453 58.516 58.200 -0.229 0.000 0.921 56 S CB 0.154 63.341 63.200 -0.022 0.000 0.772 56 S HN 0.482 nan 8.310 nan 0.000 0.529 57 A N 1.034 123.371 122.820 -0.804 0.000 2.216 57 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 57 A C 1.761 179.045 177.584 -0.500 0.000 1.160 57 A CA 0.388 51.774 52.037 -1.085 0.000 0.725 57 A CB -0.614 18.079 19.000 -0.513 0.000 0.784 57 A HN 0.538 nan 8.150 nan 0.000 0.472 58 I N -0.968 119.416 120.570 -0.310 0.000 2.756 58 I HA -0.171 3.999 4.170 -0.000 0.000 0.262 58 I C 2.005 178.067 176.117 -0.091 0.000 1.225 58 I CA 0.903 62.118 61.300 -0.143 0.000 1.472 58 I CB -0.005 37.940 38.000 -0.091 0.000 1.094 58 I HN 0.302 nan 8.210 nan 0.000 0.454 59 R N -0.694 119.732 120.500 -0.123 0.000 2.334 59 R HA 0.199 4.539 4.340 -0.000 0.000 0.216 59 R C 0.131 176.585 176.300 0.256 0.000 0.905 59 R CA -0.111 56.017 56.100 0.047 0.000 1.064 59 R CB 0.173 30.511 30.300 0.063 0.000 1.046 59 R HN 0.200 nan 8.270 nan 0.000 0.508 60 F N -0.229 119.657 119.950 -0.105 0.000 2.378 60 F HA 0.341 4.868 4.527 -0.000 0.000 0.325 60 F C 1.644 177.396 175.800 -0.080 0.000 1.097 60 F CA -1.254 56.674 58.000 -0.121 0.000 1.079 60 F CB 1.058 39.954 39.000 -0.174 0.000 1.240 60 F HN -0.007 nan 8.300 nan 0.000 0.519 61 G N -0.004 108.846 108.800 0.082 0.000 2.873 61 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.170 61 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.170 61 G C 0.389 175.311 174.900 0.036 0.000 1.608 61 G CA -0.365 44.754 45.100 0.031 0.000 1.084 61 G HN 0.511 nan 8.290 nan 0.000 0.563 62 S N 0.075 115.776 115.700 0.001 0.000 2.840 62 S HA 0.116 4.586 4.470 -0.000 0.000 0.235 62 S C 1.261 175.853 174.600 -0.014 0.000 0.968 62 S CA 0.178 58.379 58.200 0.002 0.000 1.026 62 S CB -0.371 62.826 63.200 -0.005 0.000 0.788 62 S HN 0.676 nan 8.310 nan 0.000 0.487 63 V N -0.139 119.751 119.914 -0.040 0.000 2.982 63 V HA 0.346 4.466 4.120 -0.000 0.000 0.368 63 V C 0.937 176.984 176.094 -0.078 0.000 1.350 63 V CA -0.036 62.200 62.300 -0.105 0.000 1.251 63 V CB -0.238 31.455 31.823 -0.217 0.000 1.284 63 V HN 0.402 nan 8.190 nan 0.000 0.533 64 S N -1.613 114.128 115.700 0.069 0.000 2.614 64 S HA 0.208 4.678 4.470 -0.000 0.000 0.230 64 S C 0.545 175.168 174.600 0.039 0.000 0.952 64 S CA -0.223 58.079 58.200 0.170 0.000 0.949 64 S CB -1.010 62.322 63.200 0.221 0.000 0.786 64 S HN 0.577 nan 8.310 nan 0.000 0.478 65 C N 2.260 121.562 119.300 0.003 0.000 2.627 65 C HA 0.393 4.853 4.460 -0.000 0.000 0.404 65 C C 1.278 176.247 174.990 -0.034 0.000 1.340 65 C CA -0.374 58.631 59.018 -0.023 0.000 1.758 65 C CB -1.691 26.046 27.740 -0.006 0.000 2.501 65 C HN 0.859 nan 8.230 nan 0.000 0.588 66 L N 3.234 124.395 121.223 -0.103 0.000 3.717 66 L HA -0.235 4.105 4.340 -0.000 0.000 0.414 66 L C -0.354 176.446 176.870 -0.116 0.000 1.228 66 L CA 0.452 55.248 54.840 -0.074 0.000 0.918 66 L CB -1.646 40.442 42.059 0.049 0.000 1.865 66 L HN 0.822 nan 8.230 nan 0.000 0.922 67 Y N 0.095 120.136 120.300 -0.431 0.000 2.328 67 Y HA 0.628 5.178 4.550 -0.000 0.000 0.336 67 Y C -0.469 175.107 175.900 -0.539 0.000 0.960 67 Y CA -0.698 57.247 58.100 -0.259 0.000 1.134 67 Y CB 0.918 39.416 38.460 0.064 0.000 1.166 67 Y HN 0.031 nan 8.280 nan 0.000 0.464 68 Y N 3.660 123.682 120.300 -0.463 0.000 2.470 68 Y HA 0.294 4.844 4.550 -0.000 0.000 0.341 68 Y C -0.346 175.258 175.900 -0.493 0.000 1.021 68 Y CA -1.430 56.480 58.100 -0.317 0.000 1.025 68 Y CB 1.349 39.717 38.460 -0.153 0.000 1.266 68 Y HN 0.547 nan 8.280 nan 0.000 0.448 69 D N 2.586 122.904 120.400 -0.136 0.000 2.357 69 D HA 0.076 4.716 4.640 -0.000 0.000 0.242 69 D C -0.051 176.253 176.300 0.007 0.000 1.153 69 D CA 0.470 54.427 54.000 -0.072 0.000 0.918 69 D CB 0.562 41.387 40.800 0.041 0.000 1.181 69 D HN 0.703 nan 8.370 nan 0.000 0.435 70 N N 0.717 119.445 118.700 0.047 0.000 2.818 70 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 70 N C 0.864 176.448 175.510 0.124 0.000 1.108 70 N CA 0.413 53.538 53.050 0.125 0.000 0.745 70 N CB -0.855 37.706 38.487 0.124 0.000 1.104 70 N HN 0.492 nan 8.380 nan 0.000 0.557 71 R N -0.613 119.867 120.500 -0.034 0.000 2.075 71 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 71 R C 0.062 176.272 176.300 -0.149 0.000 1.114 71 R CA 0.916 56.907 56.100 -0.181 0.000 0.972 71 R CB -0.023 30.059 30.300 -0.362 0.000 0.869 71 R HN 0.170 nan 8.270 nan 0.000 0.437 72 Y N -0.083 120.255 120.300 0.064 0.000 2.402 72 Y HA -0.045 4.505 4.550 -0.000 0.000 0.333 72 Y C 0.295 176.373 175.900 0.296 0.000 1.076 72 Y CA -0.416 57.744 58.100 0.100 0.000 1.299 72 Y CB 0.195 38.691 38.460 0.059 0.000 1.197 72 Y HN -0.010 nan 8.280 nan 0.000 0.517 73 W N 0.767 122.117 121.300 0.082 0.000 2.630 73 W HA 0.474 5.134 4.660 -0.000 0.000 0.365 73 W C -0.279 176.140 176.519 -0.167 0.000 1.270 73 W CA -1.417 55.885 57.345 -0.072 0.000 1.291 73 W CB 0.406 29.816 29.460 -0.084 0.000 1.440 73 W HN 0.163 nan 8.180 nan 0.000 0.652 74 T N 2.325 116.742 114.554 -0.229 0.000 2.806 74 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 74 T C 0.043 174.526 174.700 -0.362 0.000 0.966 74 T CA -0.575 61.241 62.100 -0.472 0.000 1.060 74 T CB 0.549 68.844 68.868 -0.955 0.000 0.927 74 T HN 0.267 nan 8.240 nan 0.000 0.485 75 M N 4.444 124.000 119.600 -0.073 0.000 2.200 75 M HA 0.188 4.668 4.480 -0.000 0.000 0.355 75 M C -0.430 176.053 176.300 0.304 0.000 1.283 75 M CA -0.479 54.896 55.300 0.125 0.000 1.124 75 M CB 0.507 33.164 32.600 0.096 0.000 1.625 75 M HN 0.715 nan 8.290 nan 0.000 0.463 76 W N 8.642 130.119 121.300 0.294 0.000 2.437 76 W HA 0.189 4.849 4.660 -0.000 0.000 0.312 76 W C -0.045 176.585 176.519 0.184 0.000 1.242 76 W CA -0.116 57.432 57.345 0.338 0.000 1.340 76 W CB 0.431 30.070 29.460 0.299 0.000 1.327 76 W HN 0.932 nan 8.180 nan 0.000 0.476 77 K N 1.705 121.861 120.400 -0.407 0.000 1.751 77 K HA -0.307 4.013 4.320 -0.000 0.000 0.134 77 K C -0.257 176.297 176.600 -0.077 0.000 1.167 77 K CA 1.734 57.826 56.287 -0.324 0.000 0.330 77 K CB -1.359 30.896 32.500 -0.408 0.000 0.663 77 K HN 0.535 nan 8.250 nan 0.000 0.817 78 L N 0.762 121.966 121.223 -0.032 0.000 2.283 78 L HA 0.520 4.860 4.340 -0.000 0.000 0.259 78 L C -2.417 174.430 176.870 -0.038 0.000 1.027 78 L CA -2.286 52.556 54.840 0.004 0.000 0.828 78 L CB 1.824 43.906 42.059 0.038 0.000 1.380 78 L HN 0.334 nan 8.230 nan 0.000 0.425 79 P HA 0.179 nan 4.420 nan 0.000 0.271 79 P C -0.986 175.961 177.300 -0.589 0.000 1.218 79 P CA 0.009 62.905 63.100 -0.340 0.000 0.780 79 P CB 0.379 31.783 31.700 -0.494 0.000 0.901 80 M N 2.538 121.928 119.600 -0.349 0.000 2.664 80 M HA 0.275 4.754 4.480 -0.000 0.000 0.332 80 M C -0.650 175.559 176.300 -0.152 0.000 1.354 80 M CA -0.207 54.984 55.300 -0.182 0.000 1.399 80 M CB -0.550 32.030 32.600 -0.033 0.000 1.224 80 M HN 0.151 nan 8.290 nan 0.000 0.479 81 F N 1.290 121.295 119.950 0.092 0.000 2.504 81 F HA 0.361 4.888 4.527 -0.000 0.000 0.369 81 F C 1.582 177.421 175.800 0.066 0.000 1.082 81 F CA 0.551 58.601 58.000 0.082 0.000 1.216 81 F CB 0.374 39.412 39.000 0.064 0.000 1.108 81 F HN 0.867 nan 8.300 nan 0.000 0.554 82 G N 1.611 110.558 108.800 0.246 0.000 2.205 82 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.269 82 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.269 82 G C 0.565 175.526 174.900 0.102 0.000 0.977 82 G CA 0.176 45.364 45.100 0.147 0.000 0.652 82 G HN 0.914 nan 8.290 nan 0.000 0.539 83 C N 1.615 120.974 119.300 0.098 0.000 2.663 83 C HA 0.562 5.022 4.460 -0.000 0.000 0.379 83 C C 1.628 176.651 174.990 0.054 0.000 1.255 83 C CA -0.314 58.745 59.018 0.068 0.000 1.503 83 C CB -1.189 26.587 27.740 0.060 0.000 2.187 83 C HN 0.392 nan 8.230 nan 0.000 0.580 84 R N 2.763 123.289 120.500 0.044 0.000 3.081 84 R HA 0.220 4.560 4.340 -0.000 0.000 0.280 84 R C -0.345 175.971 176.300 0.026 0.000 1.372 84 R CA 0.088 56.205 56.100 0.029 0.000 1.242 84 R CB -0.351 29.960 30.300 0.018 0.000 1.316 84 R HN 0.709 nan 8.270 nan 0.000 0.585 85 D N -0.717 119.703 120.400 0.033 0.000 2.446 85 D HA 0.213 4.853 4.640 -0.000 0.000 0.251 85 D C -1.927 174.395 176.300 0.036 0.000 1.137 85 D CA -2.519 51.500 54.000 0.032 0.000 0.890 85 D CB 1.747 42.567 40.800 0.033 0.000 1.071 85 D HN -0.101 nan 8.370 nan 0.000 0.528 86 P HA -0.152 nan 4.420 nan 0.000 0.216 86 P C 1.844 179.169 177.300 0.041 0.000 1.150 86 P CA 0.887 64.012 63.100 0.042 0.000 0.843 86 P CB 0.191 31.915 31.700 0.039 0.000 0.787 87 M N -0.782 118.838 119.600 0.034 0.000 2.082 87 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 87 M C 2.208 178.529 176.300 0.035 0.000 1.069 87 M CA 1.820 57.139 55.300 0.031 0.000 1.102 87 M CB -1.721 30.894 32.600 0.026 0.000 1.336 87 M HN 0.094 nan 8.290 nan 0.000 0.404 88 Q N -0.332 119.491 119.800 0.039 0.000 2.224 88 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 88 Q C 1.962 177.995 176.000 0.054 0.000 0.970 88 Q CA 0.997 56.828 55.803 0.047 0.000 0.865 88 Q CB 0.258 29.025 28.738 0.048 0.000 0.922 88 Q HN 0.339 nan 8.270 nan 0.000 0.445 89 V N 0.757 120.702 119.914 0.052 0.000 2.307 89 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 89 V C 2.251 178.370 176.094 0.043 0.000 1.045 89 V CA 1.373 63.705 62.300 0.054 0.000 1.024 89 V CB -0.463 31.394 31.823 0.056 0.000 0.651 89 V HN 0.341 nan 8.190 nan 0.000 0.449 90 L N -0.518 120.729 121.223 0.040 0.000 2.127 90 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 90 L C 2.745 179.622 176.870 0.012 0.000 1.089 90 L CA 1.690 56.547 54.840 0.028 0.000 0.757 90 L CB -0.555 41.522 42.059 0.030 0.000 0.899 90 L HN 0.218 nan 8.230 nan 0.000 0.434 91 R N -0.579 119.935 120.500 0.023 0.000 2.092 91 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 91 R C 2.158 178.471 176.300 0.022 0.000 1.119 91 R CA 0.957 57.071 56.100 0.022 0.000 0.970 91 R CB -0.165 30.156 30.300 0.036 0.000 0.864 91 R HN 0.351 nan 8.270 nan 0.000 0.440 92 E N 0.705 120.932 120.200 0.046 0.000 2.152 92 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 92 E C 2.046 178.582 176.600 -0.106 0.000 0.983 92 E CA 0.771 57.212 56.400 0.068 0.000 0.818 92 E CB -0.060 29.744 29.700 0.172 0.000 0.758 92 E HN 0.373 nan 8.360 nan 0.000 0.467 93 I N 0.529 121.045 120.570 -0.089 0.000 2.208 93 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 93 I C 2.405 178.408 176.117 -0.189 0.000 1.097 93 I CA 0.823 62.036 61.300 -0.145 0.000 1.363 93 I CB -0.345 37.618 38.000 -0.061 0.000 1.051 93 I HN -0.062 nan 8.210 nan 0.000 0.413 94 V N 1.006 120.846 119.914 -0.123 0.000 2.307 94 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 94 V C 2.774 178.771 176.094 -0.162 0.000 1.045 94 V CA 1.939 64.169 62.300 -0.117 0.000 1.024 94 V CB -0.983 30.804 31.823 -0.060 0.000 0.651 94 V HN 0.494 nan 8.190 nan 0.000 0.449 95 A N -1.079 121.660 122.820 -0.135 0.000 1.917 95 A HA -0.337 3.982 4.320 -0.000 0.000 0.219 95 A C 2.426 179.774 177.584 -0.394 0.000 1.182 95 A CA 2.447 54.421 52.037 -0.105 0.000 0.633 95 A CB -1.195 17.880 19.000 0.125 0.000 0.819 95 A HN 0.629 nan 8.150 nan 0.000 0.448 96 C N -0.538 118.257 119.300 -0.842 0.000 2.508 96 C HA -0.071 4.388 4.460 -0.000 0.000 0.280 96 C C 3.259 177.853 174.990 -0.659 0.000 1.262 96 C CA 2.202 60.358 59.018 -1.437 0.000 1.706 96 C CB -1.373 25.416 27.740 -1.585 0.000 2.078 96 C HN 0.758 nan 8.230 nan 0.000 0.480 97 T N -0.447 113.858 114.554 -0.414 0.000 2.759 97 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 97 T C 1.763 176.338 174.700 -0.208 0.000 1.042 97 T CA 1.988 63.942 62.100 -0.244 0.000 1.140 97 T CB -0.425 68.336 68.868 -0.177 0.000 0.864 97 T HN 0.487 nan 8.240 nan 0.000 0.455 98 K N 2.158 122.426 120.400 -0.219 0.000 2.026 98 K HA 0.214 4.534 4.320 -0.000 0.000 0.208 98 K C 2.493 178.964 176.600 -0.214 0.000 1.048 98 K CA 1.480 57.663 56.287 -0.173 0.000 0.929 98 K CB -1.091 31.330 32.500 -0.132 0.000 0.713 98 K HN 0.445 nan 8.250 nan 0.000 0.439 99 A N -0.871 121.776 122.820 -0.288 0.000 1.969 99 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 99 A C 0.466 177.585 177.584 -0.775 0.000 1.169 99 A CA 0.907 52.678 52.037 -0.442 0.000 0.635 99 A CB -0.238 18.581 19.000 -0.301 0.000 0.810 99 A HN 0.250 nan 8.150 nan 0.000 0.445 100 F N -0.495 119.299 119.950 -0.260 0.000 2.550 100 F HA 0.314 4.841 4.527 -0.000 0.000 0.348 100 F C -1.746 173.934 175.800 -0.199 0.000 1.219 100 F CA -1.819 56.040 58.000 -0.235 0.000 1.203 100 F CB 1.591 40.372 39.000 -0.365 0.000 1.436 100 F HN 0.055 nan 8.300 nan 0.000 0.541 101 P HA -0.132 nan 4.420 nan 0.000 0.223 101 P C 0.693 177.951 177.300 -0.071 0.000 1.151 101 P CA 1.335 64.388 63.100 -0.077 0.000 0.787 101 P CB 0.526 32.177 31.700 -0.081 0.000 0.788 102 D N -0.739 119.642 120.400 -0.031 0.000 2.363 102 D HA 0.243 4.883 4.640 -0.000 0.000 0.214 102 D C 0.566 176.816 176.300 -0.083 0.000 1.093 102 D CA -0.036 53.931 54.000 -0.054 0.000 0.837 102 D CB 0.435 41.229 40.800 -0.011 0.000 0.948 102 D HN 0.078 nan 8.370 nan 0.000 0.507 103 A N -0.015 122.767 122.820 -0.063 0.000 2.282 103 A HA 0.474 4.794 4.320 -0.000 0.000 0.319 103 A C -0.741 176.719 177.584 -0.206 0.000 1.121 103 A CA -0.453 51.538 52.037 -0.077 0.000 0.836 103 A CB 0.524 19.533 19.000 0.016 0.000 1.146 103 A HN 0.028 nan 8.150 nan 0.000 0.494 104 Y N 0.282 120.438 120.300 -0.240 0.000 2.359 104 Y HA 0.406 4.956 4.550 -0.000 0.000 0.330 104 Y C 0.294 176.108 175.900 -0.144 0.000 1.143 104 Y CA 0.573 58.505 58.100 -0.280 0.000 1.318 104 Y CB 1.080 39.260 38.460 -0.466 0.000 1.234 104 Y HN 0.325 nan 8.280 nan 0.000 0.522 105 V N 4.690 124.681 119.914 0.127 0.000 2.638 105 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 105 V C -0.748 175.472 176.094 0.209 0.000 1.052 105 V CA -1.151 61.269 62.300 0.199 0.000 0.885 105 V CB 2.034 33.877 31.823 0.034 0.000 0.999 105 V HN 0.790 nan 8.190 nan 0.000 0.424 106 R N 3.518 124.162 120.500 0.240 0.000 2.744 106 R HA 0.871 5.211 4.340 -0.000 0.000 0.279 106 R C -1.641 174.586 176.300 -0.120 0.000 0.977 106 R CA -0.893 55.213 56.100 0.011 0.000 0.906 106 R CB 2.131 32.382 30.300 -0.082 0.000 1.197 106 R HN 0.521 nan 8.270 nan 0.000 0.463 107 L N 2.929 123.937 121.223 -0.359 0.000 2.295 107 L HA 0.604 4.944 4.340 -0.000 0.000 0.285 107 L C -0.698 175.874 176.870 -0.498 0.000 1.035 107 L CA -0.470 54.117 54.840 -0.421 0.000 0.806 107 L CB 1.828 43.551 42.059 -0.561 0.000 1.214 107 L HN 0.683 nan 8.230 nan 0.000 0.426 108 V N 2.103 121.792 119.914 -0.375 0.000 3.040 108 V HA 1.056 5.176 4.120 -0.000 0.000 0.312 108 V C -0.675 175.117 176.094 -0.504 0.000 1.115 108 V CA -0.270 61.758 62.300 -0.453 0.000 0.998 108 V CB 1.438 32.960 31.823 -0.501 0.000 1.042 108 V HN 1.131 nan 8.190 nan 0.000 0.433 109 A N 2.186 124.671 122.820 -0.557 0.000 2.422 109 A HA 0.916 5.236 4.320 -0.000 0.000 0.302 109 A C -1.427 175.808 177.584 -0.581 0.000 1.041 109 A CA -0.420 51.343 52.037 -0.457 0.000 0.708 109 A CB 1.372 20.310 19.000 -0.102 0.000 1.257 109 A HN 0.842 nan 8.150 nan 0.000 0.414 110 F N 1.210 121.132 119.950 -0.047 0.000 2.436 110 F HA 0.434 4.961 4.527 -0.000 0.000 0.340 110 F C 0.305 176.070 175.800 -0.059 0.000 1.113 110 F CA -0.692 57.268 58.000 -0.066 0.000 1.022 110 F CB 1.681 40.691 39.000 0.016 0.000 1.128 110 F HN 0.565 nan 8.300 nan 0.000 0.466 111 D N 2.300 122.701 120.400 0.000 0.000 2.249 111 D HA 0.060 4.700 4.640 -0.000 0.000 0.246 111 D C 0.689 177.075 176.300 0.144 0.000 1.114 111 D CA -0.176 53.856 54.000 0.053 0.000 0.854 111 D CB 0.722 41.449 40.800 -0.122 0.000 1.132 111 D HN 0.591 nan 8.370 nan 0.000 0.461 112 N N 3.410 122.222 118.700 0.188 0.000 2.353 112 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 112 N C 0.735 176.300 175.510 0.092 0.000 1.098 112 N CA 0.285 53.415 53.050 0.133 0.000 0.872 112 N CB 0.264 38.839 38.487 0.147 0.000 0.970 112 N HN 0.361 nan 8.380 nan 0.000 0.467 113 Q N 1.321 121.184 119.800 0.107 0.000 2.033 113 Q HA 0.079 4.419 4.340 -0.000 0.000 0.196 113 Q C 1.370 177.405 176.000 0.058 0.000 0.970 113 Q CA 1.188 57.039 55.803 0.081 0.000 0.828 113 Q CB -0.144 28.654 28.738 0.100 0.000 0.895 113 Q HN 0.441 nan 8.270 nan 0.000 0.440 114 K N 0.876 121.311 120.400 0.059 0.000 2.432 114 K HA -0.036 4.284 4.320 -0.000 0.000 0.196 114 K C 0.191 176.806 176.600 0.025 0.000 1.038 114 K CA -0.045 56.263 56.287 0.034 0.000 0.986 114 K CB 0.091 32.605 32.500 0.023 0.000 0.782 114 K HN 0.197 nan 8.250 nan 0.000 0.485 115 Q N 0.921 120.742 119.800 0.035 0.000 2.439 115 Q HA -0.206 4.134 4.340 -0.000 0.000 0.361 115 Q C -1.578 174.437 176.000 0.025 0.000 1.408 115 Q CA 0.126 55.945 55.803 0.027 0.000 1.052 115 Q CB -0.898 27.845 28.738 0.008 0.000 1.233 115 Q HN 0.114 nan 8.270 nan 0.000 0.347 116 V N 1.458 121.398 119.914 0.043 0.000 3.120 116 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 116 V C -0.918 175.240 176.094 0.107 0.000 1.238 116 V CA -0.531 61.798 62.300 0.049 0.000 1.008 116 V CB 2.174 33.993 31.823 -0.007 0.000 1.064 116 V HN 0.531 nan 8.190 nan 0.000 0.434 117 Q N 2.576 122.471 119.800 0.159 0.000 2.274 117 Q HA 0.153 4.493 4.340 -0.000 0.000 0.280 117 Q C 0.136 176.037 176.000 -0.165 0.000 1.047 117 Q CA 0.491 56.316 55.803 0.037 0.000 0.907 117 Q CB 0.964 29.702 28.738 -0.001 0.000 1.171 117 Q HN 0.745 nan 8.270 nan 0.000 0.381 118 I N 4.586 124.959 120.570 -0.328 0.000 3.939 118 I HA 0.172 4.342 4.170 -0.000 0.000 0.313 118 I C -0.118 175.767 176.117 -0.387 0.000 1.274 118 I CA 0.326 61.340 61.300 -0.476 0.000 1.301 118 I CB 0.595 38.006 38.000 -0.983 0.000 1.105 118 I HN 0.800 nan 8.210 nan 0.000 0.427 119 M N -1.303 118.116 119.600 -0.301 0.000 2.682 119 M HA 0.729 5.209 4.480 -0.000 0.000 0.272 119 M C -1.091 175.101 176.300 -0.179 0.000 1.232 119 M CA -0.511 54.700 55.300 -0.150 0.000 0.849 119 M CB 1.869 34.493 32.600 0.039 0.000 1.695 119 M HN -0.165 nan 8.290 nan 0.000 0.481 120 G N 2.089 110.819 108.800 -0.115 0.000 2.617 120 G HA2 0.599 4.559 3.960 -0.000 0.000 0.305 120 G HA3 0.599 4.559 3.960 -0.000 0.000 0.305 120 G C -1.927 172.938 174.900 -0.059 0.000 1.436 120 G CA -0.693 44.280 45.100 -0.211 0.000 1.036 120 G HN 1.262 nan 8.290 nan 0.000 0.589 121 F N 0.673 120.618 119.950 -0.009 0.000 2.645 121 F HA 0.832 5.359 4.527 -0.000 0.000 0.310 121 F C -1.143 174.687 175.800 0.050 0.000 1.102 121 F CA -1.765 56.275 58.000 0.067 0.000 0.952 121 F CB 1.452 40.606 39.000 0.257 0.000 1.326 121 F HN 0.492 nan 8.300 nan 0.000 0.456 122 L N 2.350 123.745 121.223 0.286 0.000 2.426 122 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 122 L C 0.615 177.615 176.870 0.216 0.000 1.169 122 L CA 0.107 55.021 54.840 0.124 0.000 0.836 122 L CB 1.654 43.705 42.059 -0.012 0.000 1.112 122 L HN 0.786 nan 8.230 nan 0.000 0.465 123 V N 0.723 120.694 119.914 0.094 0.000 3.572 123 V HA 0.346 4.466 4.120 -0.000 0.000 0.260 123 V C 0.198 176.289 176.094 -0.005 0.000 1.324 123 V CA 0.107 62.462 62.300 0.092 0.000 1.068 123 V CB -0.279 31.589 31.823 0.075 0.000 0.837 123 V HN 0.823 nan 8.190 nan 0.000 0.450 124 Q N 0.956 120.723 119.800 -0.054 0.000 2.271 124 Q HA 0.512 4.852 4.340 -0.000 0.000 0.268 124 Q C -0.922 174.940 176.000 -0.230 0.000 1.021 124 Q CA -0.620 55.105 55.803 -0.129 0.000 0.802 124 Q CB 2.529 31.191 28.738 -0.127 0.000 1.282 124 Q HN 0.507 nan 8.270 nan 0.000 0.431 125 R N 3.927 124.231 120.500 -0.326 0.000 2.474 125 R HA 0.554 4.894 4.340 -0.000 0.000 0.295 125 R C -2.276 173.709 176.300 -0.525 0.000 0.980 125 R CA -1.867 53.900 56.100 -0.556 0.000 0.934 125 R CB 1.002 30.979 30.300 -0.539 0.000 1.101 125 R HN 0.493 nan 8.270 nan 0.000 0.469 126 P HA 0.028 nan 4.420 nan 0.000 0.272 126 P C -0.390 176.762 177.300 -0.248 0.000 1.230 126 P CA -0.313 62.542 63.100 -0.408 0.000 0.788 126 P CB 0.840 32.287 31.700 -0.422 0.000 0.949 127 K N 0.927 121.243 120.400 -0.140 0.000 2.155 127 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 127 K C 1.802 178.396 176.600 -0.010 0.000 1.052 127 K CA 1.775 58.025 56.287 -0.062 0.000 0.948 127 K CB -1.364 31.110 32.500 -0.043 0.000 0.728 127 K HN 0.631 nan 8.250 nan 0.000 0.448 128 T N -1.117 113.426 114.554 -0.018 0.000 3.051 128 T HA 0.094 4.444 4.350 -0.000 0.000 0.269 128 T C 0.889 175.629 174.700 0.067 0.000 1.127 128 T CA 0.389 62.502 62.100 0.022 0.000 1.107 128 T CB -0.287 68.590 68.868 0.016 0.000 0.898 128 T HN 0.115 nan 8.240 nan 0.000 0.517 129 A N 2.714 125.575 122.820 0.068 0.000 2.515 129 A HA 0.350 4.670 4.320 -0.000 0.000 0.263 129 A C 1.426 179.188 177.584 0.296 0.000 1.096 129 A CA -0.530 51.613 52.037 0.176 0.000 0.769 129 A CB -0.062 19.005 19.000 0.111 0.000 1.040 129 A HN 0.702 nan 8.150 nan 0.000 0.505 130 R N 1.707 122.357 120.500 0.250 0.000 2.476 130 R HA 0.094 4.433 4.340 -0.000 0.000 0.276 130 R C -0.747 175.653 176.300 0.166 0.000 0.941 130 R CA 0.555 56.759 56.100 0.174 0.000 1.088 130 R CB 0.190 30.548 30.300 0.097 0.000 1.216 130 R HN 0.611 nan 8.270 nan 0.000 0.533 131 D N 0.996 121.567 120.400 0.284 0.000 2.368 131 D HA 0.042 4.682 4.640 -0.000 0.000 0.218 131 D C 0.272 176.752 176.300 0.300 0.000 1.112 131 D CA -0.504 53.638 54.000 0.237 0.000 0.834 131 D CB -0.244 40.699 40.800 0.238 0.000 0.953 131 D HN 0.380 nan 8.370 nan 0.000 0.505 132 F N -0.663 119.364 119.950 0.128 0.000 2.575 132 F HA 0.722 5.248 4.527 -0.000 0.000 0.330 132 F C -0.561 175.257 175.800 0.029 0.000 1.056 132 F CA -1.165 56.900 58.000 0.108 0.000 0.964 132 F CB 1.366 40.472 39.000 0.177 0.000 1.258 132 F HN -0.355 nan 8.300 nan 0.000 0.484 133 Q N 2.388 122.048 119.800 -0.233 0.000 2.337 133 Q HA 0.413 4.753 4.340 -0.000 0.000 0.266 133 Q C -2.631 173.206 176.000 -0.271 0.000 1.023 133 Q CA -2.120 53.447 55.803 -0.393 0.000 0.829 133 Q CB 1.960 30.538 28.738 -0.266 0.000 1.306 133 Q HN 0.460 nan 8.270 nan 0.000 0.449 134 P HA -0.016 nan 4.420 nan 0.000 0.267 134 P C 0.164 177.429 177.300 -0.059 0.000 1.200 134 P CA 0.208 63.261 63.100 -0.079 0.000 0.772 134 P CB 0.623 32.262 31.700 -0.102 0.000 0.855 135 A N 3.497 126.321 122.820 0.007 0.000 2.042 135 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 135 A C 1.795 179.358 177.584 -0.035 0.000 1.167 135 A CA 1.971 54.009 52.037 0.001 0.000 0.649 135 A CB -1.075 17.951 19.000 0.044 0.000 0.809 135 A HN 0.764 nan 8.150 nan 0.000 0.457 136 N N -0.982 117.690 118.700 -0.047 0.000 2.395 136 N HA -0.042 4.698 4.740 -0.000 0.000 0.175 136 N C 1.082 176.534 175.510 -0.097 0.000 1.029 136 N CA 0.801 53.820 53.050 -0.053 0.000 0.897 136 N CB -0.170 38.297 38.487 -0.033 0.000 0.991 136 N HN 0.426 nan 8.380 nan 0.000 0.441 137 K N 0.571 120.890 120.400 -0.136 0.000 2.500 137 K HA 0.247 4.567 4.320 -0.000 0.000 0.206 137 K C 1.251 177.695 176.600 -0.261 0.000 1.034 137 K CA -0.216 55.968 56.287 -0.170 0.000 1.179 137 K CB 0.331 32.736 32.500 -0.158 0.000 0.884 137 K HN 0.118 nan 8.250 nan 0.000 0.493 138 R N -0.039 120.250 120.500 -0.351 0.000 2.153 138 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 138 R C 0.368 176.209 176.300 -0.765 0.000 1.072 138 R CA 0.670 56.370 56.100 -0.668 0.000 0.990 138 R CB 0.349 30.111 30.300 -0.897 0.000 0.889 138 R HN 0.043 nan 8.270 nan 0.000 0.452 139 S N -0.197 115.261 115.700 -0.402 0.000 2.532 139 S HA 0.552 5.022 4.470 -0.000 0.000 0.299 139 S C -0.141 174.396 174.600 -0.105 0.000 1.105 139 S CA -1.036 57.048 58.200 -0.194 0.000 1.018 139 S CB 2.032 65.236 63.200 0.007 0.000 1.021 139 S HN -0.000 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.871 119.914 -0.072 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 140 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556