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 2ogr_1_B DATA FIRST_RESID 6 DATA SEQUENCE HGLKEEMTMK YHMEGCVNGH KFVITGEGIG YPFKGKQTIN LCVIEGGPLP DATA SEQUENCE FSEDILSAGX XXXDRIFTEY PQDIVDYFKN SCPAGYTWGR SFLFEDGAVC DATA SEQUENCE ICNVDITVSV KENCIYHKSI FNGMNFPADG PVMKKMTTNW EASCEKIMPV DATA SEQUENCE PKQGILKGDV SMYLLLKDGG RYRCQFDTVY KAKSVPSKMP EWHFIQHKLL DATA SEQUENCE REDRSDAKNQ KWQLTEHAIA FPSALA 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.350 175.328 0.037 0.000 0.993 6 H CA 0.000 56.067 56.048 0.032 0.000 1.023 6 H CB 0.000 29.777 29.762 0.025 0.000 1.292 7 G N 1.471 110.338 108.800 0.112 0.000 2.175 7 G HA2 -0.315 3.645 3.960 0.001 0.000 0.265 7 G HA3 -0.315 3.645 3.960 0.001 0.000 0.265 7 G C 0.207 175.173 174.900 0.110 0.000 0.979 7 G CA 0.760 45.912 45.100 0.087 0.000 0.663 7 G HN 0.284 nan 8.290 nan 0.000 0.533 8 L N -0.434 120.886 121.223 0.161 0.000 2.334 8 L HA 0.673 5.014 4.340 0.001 0.000 0.275 8 L C 0.617 177.640 176.870 0.255 0.000 1.036 8 L CA -0.809 54.139 54.840 0.179 0.000 0.807 8 L CB 1.569 43.718 42.059 0.150 0.000 1.231 8 L HN 0.028 nan 8.230 nan 0.000 0.438 9 K N 0.625 121.169 120.400 0.240 0.000 2.346 9 K HA 0.266 4.586 4.320 0.001 0.000 0.238 9 K C 0.200 177.009 176.600 0.348 0.000 1.039 9 K CA -0.865 55.567 56.287 0.242 0.000 0.861 9 K CB 1.865 34.452 32.500 0.144 0.000 1.278 9 K HN 0.306 nan 8.250 nan 0.000 0.460 10 E N 1.223 121.591 120.200 0.280 0.000 2.110 10 E HA -0.140 4.210 4.350 0.001 0.000 0.193 10 E C -0.360 176.454 176.600 0.356 0.000 0.988 10 E CA 1.420 58.031 56.400 0.351 0.000 0.804 10 E CB 0.304 30.131 29.700 0.211 0.000 0.745 10 E HN 0.423 nan 8.360 nan 0.000 0.458 11 E N -0.400 119.928 120.200 0.214 0.000 2.222 11 E HA 0.456 4.807 4.350 0.001 0.000 0.267 11 E C -0.965 175.640 176.600 0.009 0.000 0.884 11 E CA -0.448 55.964 56.400 0.021 0.000 0.764 11 E CB 0.897 30.659 29.700 0.104 0.000 1.169 11 E HN -0.013 nan 8.360 nan 0.000 0.413 12 M N 1.503 121.072 119.600 -0.051 0.000 2.618 12 M HA 0.346 4.826 4.480 0.001 0.000 0.281 12 M C -0.484 175.817 176.300 0.002 0.000 1.267 12 M CA -0.947 54.373 55.300 0.034 0.000 0.845 12 M CB 2.394 35.068 32.600 0.123 0.000 1.732 12 M HN 0.590 nan 8.290 nan 0.000 0.461 13 T N -0.589 113.976 114.554 0.018 0.000 2.936 13 T HA 0.916 5.266 4.350 0.001 0.000 0.282 13 T C -0.437 174.267 174.700 0.005 0.000 1.003 13 T CA -0.893 61.200 62.100 -0.010 0.000 1.005 13 T CB 1.447 70.297 68.868 -0.030 0.000 1.097 13 T HN 0.702 nan 8.240 nan 0.000 0.532 14 M N -0.440 119.138 119.600 -0.036 0.000 2.622 14 M HA 0.668 5.148 4.480 0.001 0.000 0.276 14 M C -1.738 174.394 176.300 -0.280 0.000 1.265 14 M CA -0.979 54.247 55.300 -0.123 0.000 0.850 14 M CB 1.711 34.323 32.600 0.019 0.000 1.720 14 M HN 0.658 nan 8.290 nan 0.000 0.465 15 K N 0.444 120.534 120.400 -0.517 0.000 2.385 15 K HA 0.782 5.103 4.320 0.001 0.000 0.248 15 K C -2.013 174.228 176.600 -0.599 0.000 0.955 15 K CA -0.462 55.550 56.287 -0.459 0.000 0.816 15 K CB 2.720 34.898 32.500 -0.538 0.000 1.250 15 K HN 0.615 nan 8.250 nan 0.000 0.434 16 Y N 0.485 120.815 120.300 0.050 0.000 2.442 16 Y HA 0.318 4.868 4.550 0.000 0.000 0.344 16 Y C -0.446 175.544 175.900 0.150 0.000 0.976 16 Y CA -0.828 57.332 58.100 0.100 0.000 1.040 16 Y CB 1.857 40.311 38.460 -0.010 0.000 1.228 16 Y HN 0.486 nan 8.280 nan 0.000 0.451 17 H N 4.863 124.055 119.070 0.203 0.000 2.924 17 H HA 0.456 5.013 4.556 0.000 0.000 0.333 17 H C -1.768 173.652 175.328 0.153 0.000 0.979 17 H CA -0.594 55.544 56.048 0.150 0.000 1.326 17 H CB 1.629 31.457 29.762 0.109 0.000 1.600 17 H HN 0.867 nan 8.280 nan 0.000 0.520 18 M N 4.911 124.439 119.600 -0.119 0.000 2.253 18 M HA 0.354 4.835 4.480 0.001 0.000 0.314 18 M C -1.266 174.952 176.300 -0.136 0.000 1.019 18 M CA -0.471 54.835 55.300 0.010 0.000 0.932 18 M CB 1.625 34.318 32.600 0.156 0.000 1.606 18 M HN 0.587 nan 8.290 nan 0.000 0.430 19 E N 2.817 122.977 120.200 -0.066 0.000 2.183 19 E HA 0.770 5.121 4.350 0.001 0.000 0.271 19 E C -0.507 175.927 176.600 -0.277 0.000 0.919 19 E CA -0.793 55.510 56.400 -0.161 0.000 0.781 19 E CB 2.326 32.001 29.700 -0.041 0.000 1.140 19 E HN 0.890 nan 8.360 nan 0.000 0.402 20 G N 0.341 108.710 108.800 -0.719 0.000 2.645 20 G HA2 0.483 4.444 3.960 0.001 0.000 0.292 20 G HA3 0.483 4.444 3.960 0.001 0.000 0.292 20 G C -1.735 172.701 174.900 -0.773 0.000 1.415 20 G CA -0.453 44.199 45.100 -0.747 0.000 0.785 20 G HN 0.586 nan 8.290 nan 0.000 0.483 21 C N 0.341 119.502 119.300 -0.232 0.000 2.607 21 C HA 0.724 5.184 4.460 0.001 0.000 0.350 21 C C -1.002 174.130 174.990 0.238 0.000 1.101 21 C CA -0.290 58.748 59.018 0.033 0.000 1.282 21 C CB 0.282 28.025 27.740 0.004 0.000 1.825 21 C HN 0.676 nan 8.230 nan 0.000 0.460 22 V N 6.859 126.973 119.914 0.334 0.000 2.487 22 V HA 0.503 4.623 4.120 0.001 0.000 0.298 22 V C 0.209 176.389 176.094 0.144 0.000 1.028 22 V CA -0.319 62.060 62.300 0.132 0.000 0.860 22 V CB 1.646 33.192 31.823 -0.462 0.000 0.991 22 V HN 0.981 nan 8.190 nan 0.000 0.427 23 N N 3.756 122.553 118.700 0.161 0.000 2.708 23 N HA -0.217 4.523 4.740 0.001 0.000 0.249 23 N C 1.154 176.758 175.510 0.157 0.000 1.097 23 N CA 1.914 55.057 53.050 0.156 0.000 0.710 23 N CB -1.030 37.555 38.487 0.163 0.000 1.032 23 N HN 1.520 nan 8.380 nan 0.000 0.551 24 G N -1.667 107.223 108.800 0.149 0.000 2.179 24 G HA2 -0.377 3.583 3.960 0.001 0.000 0.260 24 G HA3 -0.377 3.583 3.960 0.001 0.000 0.260 24 G C -0.097 174.906 174.900 0.171 0.000 0.977 24 G CA 0.557 45.735 45.100 0.129 0.000 0.641 24 G HN 0.848 nan 8.290 nan 0.000 0.533 25 H N 1.812 120.984 119.070 0.170 0.000 2.782 25 H HA 0.562 5.119 4.556 0.000 0.000 0.285 25 H C 0.462 175.978 175.328 0.312 0.000 1.093 25 H CA -0.448 55.743 56.048 0.239 0.000 1.410 25 H CB 0.450 30.398 29.762 0.309 0.000 1.439 25 H HN -0.006 nan 8.280 nan 0.000 0.469 26 K N 5.193 125.563 120.400 -0.050 0.000 2.237 26 K HA 0.212 4.532 4.320 0.001 0.000 0.270 26 K C -0.710 175.956 176.600 0.110 0.000 1.015 26 K CA -0.229 56.038 56.287 -0.032 0.000 0.949 26 K CB 0.375 32.822 32.500 -0.087 0.000 0.976 26 K HN 0.577 nan 8.250 nan 0.000 0.472 27 F N -2.414 117.597 119.950 0.102 0.000 2.693 27 F HA 0.630 5.157 4.527 0.000 0.000 0.309 27 F C -1.235 174.611 175.800 0.078 0.000 1.129 27 F CA -1.373 56.703 58.000 0.128 0.000 0.948 27 F CB 1.076 40.232 39.000 0.261 0.000 1.315 27 F HN 0.039 nan 8.300 nan 0.000 0.447 28 V N 2.912 122.970 119.914 0.239 0.000 2.638 28 V HA 0.608 4.729 4.120 0.001 0.000 0.306 28 V C -0.643 175.516 176.094 0.108 0.000 1.052 28 V CA -0.681 61.657 62.300 0.065 0.000 0.885 28 V CB 1.966 33.783 31.823 -0.009 0.000 0.999 28 V HN 0.769 nan 8.190 nan 0.000 0.424 29 I N 3.710 124.287 120.570 0.013 0.000 2.533 29 I HA 0.597 4.767 4.170 0.001 0.000 0.290 29 I C -0.043 176.019 176.117 -0.091 0.000 1.056 29 I CA -0.335 60.967 61.300 0.004 0.000 1.057 29 I CB 2.715 40.761 38.000 0.078 0.000 1.240 29 I HN 0.768 nan 8.210 nan 0.000 0.423 30 T N 1.505 116.020 114.554 -0.065 0.000 2.932 30 T HA 0.943 5.293 4.350 0.001 0.000 0.289 30 T C -0.243 174.439 174.700 -0.031 0.000 1.039 30 T CA -0.865 61.235 62.100 0.001 0.000 1.024 30 T CB 2.389 71.289 68.868 0.053 0.000 1.090 30 T HN 0.873 nan 8.240 nan 0.000 0.496 31 G N 0.442 109.280 108.800 0.063 0.000 2.608 31 G HA2 0.644 4.605 3.960 0.001 0.000 0.291 31 G HA3 0.644 4.605 3.960 0.001 0.000 0.291 31 G C -2.017 172.992 174.900 0.181 0.000 1.425 31 G CA -1.045 44.077 45.100 0.037 0.000 0.787 31 G HN 1.036 nan 8.290 nan 0.000 0.484 32 E N -1.430 118.844 120.200 0.123 0.000 2.412 32 E HA 0.804 5.154 4.350 0.001 0.000 0.279 32 E C -0.098 176.561 176.600 0.099 0.000 0.984 32 E CA -0.485 55.992 56.400 0.128 0.000 0.788 32 E CB 1.586 31.298 29.700 0.020 0.000 1.277 32 E HN 1.338 nan 8.360 nan 0.000 0.455 33 G N 0.181 109.045 108.800 0.105 0.000 2.682 33 G HA2 0.691 4.652 3.960 0.001 0.000 0.303 33 G HA3 0.691 4.652 3.960 0.001 0.000 0.303 33 G C -1.449 173.438 174.900 -0.022 0.000 1.341 33 G CA -0.912 44.203 45.100 0.026 0.000 0.784 33 G HN 0.504 nan 8.290 nan 0.000 0.497 34 I N -0.080 120.448 120.570 -0.069 0.000 2.582 34 I HA 0.705 4.875 4.170 0.001 0.000 0.292 34 I C 0.341 176.316 176.117 -0.237 0.000 1.066 34 I CA -0.605 60.618 61.300 -0.129 0.000 1.053 34 I CB 2.534 40.482 38.000 -0.086 0.000 1.241 34 I HN 0.852 nan 8.210 nan 0.000 0.421 35 G N 3.523 112.114 108.800 -0.348 0.000 2.708 35 G HA2 0.668 4.628 3.960 0.001 0.000 0.289 35 G HA3 0.668 4.628 3.960 0.001 0.000 0.289 35 G C -2.095 172.541 174.900 -0.439 0.000 1.416 35 G CA -0.403 44.485 45.100 -0.352 0.000 0.829 35 G HN 0.384 nan 8.290 nan 0.000 0.480 36 Y N 0.580 121.111 120.300 0.385 0.000 2.749 36 Y HA 0.345 4.895 4.550 0.000 0.000 0.343 36 Y C -1.792 174.315 175.900 0.345 0.000 1.015 36 Y CA -1.795 56.500 58.100 0.326 0.000 1.270 36 Y CB 2.392 40.975 38.460 0.206 0.000 1.097 36 Y HN 0.321 nan 8.280 nan 0.000 0.571 37 P HA -0.191 nan 4.420 nan 0.000 0.215 37 P C 1.078 178.226 177.300 -0.253 0.000 1.157 37 P CA 1.757 64.660 63.100 -0.329 0.000 0.874 37 P CB 0.107 31.359 31.700 -0.746 0.000 0.790 38 F N -0.592 119.423 119.950 0.108 0.000 2.558 38 F HA 0.032 4.559 4.527 0.001 0.000 0.298 38 F C 1.816 177.689 175.800 0.122 0.000 1.119 38 F CA 0.984 59.040 58.000 0.095 0.000 1.451 38 F CB -0.644 38.398 39.000 0.069 0.000 1.091 38 F HN -0.130 nan 8.300 nan 0.000 0.563 39 K N -0.254 120.334 120.400 0.312 0.000 2.374 39 K HA 0.290 4.611 4.320 0.001 0.000 0.196 39 K C 1.255 178.011 176.600 0.260 0.000 1.023 39 K CA 0.503 56.938 56.287 0.246 0.000 1.103 39 K CB 0.376 32.998 32.500 0.205 0.000 0.848 39 K HN 0.174 nan 8.250 nan 0.000 0.528 40 G N 2.405 111.367 108.800 0.271 0.000 2.246 40 G HA2 -0.294 3.666 3.960 0.001 0.000 0.273 40 G HA3 -0.294 3.666 3.960 0.001 0.000 0.273 40 G C -0.544 174.583 174.900 0.378 0.000 1.055 40 G CA 0.305 45.581 45.100 0.294 0.000 0.851 40 G HN 0.250 nan 8.290 nan 0.000 0.500 41 K N -0.179 120.453 120.400 0.387 0.000 2.464 41 K HA 0.639 4.960 4.320 0.001 0.000 0.253 41 K C -0.089 176.647 176.600 0.227 0.000 0.933 41 K CA -0.788 55.670 56.287 0.284 0.000 0.801 41 K CB 1.959 34.572 32.500 0.188 0.000 1.271 41 K HN 0.525 nan 8.250 nan 0.000 0.430 42 Q N 0.279 120.121 119.800 0.069 0.000 2.391 42 Q HA 0.505 4.845 4.340 0.001 0.000 0.279 42 Q C -1.462 174.507 176.000 -0.053 0.000 1.028 42 Q CA -0.930 54.797 55.803 -0.126 0.000 0.836 42 Q CB 2.251 30.677 28.738 -0.519 0.000 1.414 42 Q HN 0.389 nan 8.270 nan 0.000 0.397 43 T N 2.880 117.394 114.554 -0.067 0.000 2.879 43 T HA 0.661 5.011 4.350 0.001 0.000 0.290 43 T C -0.527 174.122 174.700 -0.085 0.000 0.993 43 T CA -0.579 61.497 62.100 -0.039 0.000 0.975 43 T CB 0.743 69.618 68.868 0.013 0.000 0.981 43 T HN 0.613 nan 8.240 nan 0.000 0.439 44 I N 0.753 121.251 120.570 -0.120 0.000 2.934 44 I HA 0.763 4.934 4.170 0.001 0.000 0.306 44 I C -1.362 174.638 176.117 -0.195 0.000 1.110 44 I CA -1.111 60.082 61.300 -0.179 0.000 1.019 44 I CB 2.503 40.271 38.000 -0.387 0.000 1.227 44 I HN 0.383 nan 8.210 nan 0.000 0.434 45 N N 4.759 123.338 118.700 -0.202 0.000 2.354 45 N HA 0.619 5.360 4.740 0.001 0.000 0.287 45 N C -1.475 173.834 175.510 -0.335 0.000 1.016 45 N CA -0.624 52.286 53.050 -0.233 0.000 0.871 45 N CB 1.833 40.241 38.487 -0.132 0.000 1.299 45 N HN 0.349 nan 8.380 nan 0.000 0.482 46 L N 1.237 122.120 121.223 -0.566 0.000 2.334 46 L HA 0.625 4.965 4.340 0.001 0.000 0.273 46 L C -0.383 176.121 176.870 -0.610 0.000 1.013 46 L CA -0.869 53.539 54.840 -0.720 0.000 0.816 46 L CB 1.412 42.676 42.059 -1.324 0.000 1.278 46 L HN 0.671 nan 8.230 nan 0.000 0.431 47 C N 2.542 121.596 119.300 -0.410 0.000 2.481 47 C HA 0.606 5.066 4.460 0.001 0.000 0.324 47 C C -0.145 174.753 174.990 -0.152 0.000 1.170 47 C CA -0.500 58.375 59.018 -0.237 0.000 1.361 47 C CB 1.090 28.755 27.740 -0.125 0.000 1.977 47 C HN 0.519 nan 8.230 nan 0.000 0.459 48 V N 8.603 128.477 119.914 -0.066 0.000 2.381 48 V HA 0.108 4.228 4.120 0.001 0.000 0.257 48 V C 1.230 177.347 176.094 0.039 0.000 1.057 48 V CA 0.491 62.809 62.300 0.031 0.000 1.013 48 V CB 0.276 32.153 31.823 0.090 0.000 1.069 48 V HN 0.843 nan 8.190 nan 0.000 0.484 49 I N 0.743 121.339 120.570 0.042 0.000 3.603 49 I HA 0.396 4.566 4.170 0.001 0.000 0.297 49 I C 0.540 176.695 176.117 0.063 0.000 1.269 49 I CA 0.541 61.867 61.300 0.043 0.000 1.361 49 I CB 0.290 38.311 38.000 0.036 0.000 1.063 49 I HN 0.499 nan 8.210 nan 0.000 0.448 50 E N 0.728 120.985 120.200 0.094 0.000 2.331 50 E HA 0.483 4.834 4.350 0.001 0.000 0.275 50 E C 0.025 176.726 176.600 0.169 0.000 0.895 50 E CA -0.321 56.140 56.400 0.102 0.000 0.753 50 E CB 2.016 31.763 29.700 0.078 0.000 1.216 50 E HN 0.227 nan 8.360 nan 0.000 0.434 51 G N 1.794 110.684 108.800 0.150 0.000 2.159 51 G HA2 -0.244 3.717 3.960 0.001 0.000 0.256 51 G HA3 -0.244 3.717 3.960 0.001 0.000 0.256 51 G C 0.465 175.555 174.900 0.318 0.000 0.977 51 G CA -0.115 45.130 45.100 0.243 0.000 0.652 51 G HN 0.729 nan 8.290 nan 0.000 0.531 52 G N 0.437 109.333 108.800 0.159 0.000 2.503 52 G HA2 0.640 4.600 3.960 0.001 0.000 0.257 52 G HA3 0.640 4.600 3.960 0.001 0.000 0.257 52 G C -1.071 173.856 174.900 0.045 0.000 1.214 52 G CA -0.213 44.930 45.100 0.072 0.000 0.839 52 G HN 0.371 nan 8.290 nan 0.000 0.559 53 P HA 0.277 nan 4.420 nan 0.000 0.279 53 P C -0.133 177.041 177.300 -0.211 0.000 1.239 53 P CA -0.505 62.538 63.100 -0.095 0.000 0.789 53 P CB 1.247 32.886 31.700 -0.103 0.000 0.933 54 L N 4.490 125.485 121.223 -0.381 0.000 2.455 54 L HA 0.101 4.441 4.340 0.001 0.000 0.272 54 L C -1.024 175.403 176.870 -0.738 0.000 1.174 54 L CA -1.320 53.072 54.840 -0.748 0.000 0.869 54 L CB 0.124 41.420 42.059 -1.272 0.000 1.130 54 L HN 0.324 nan 8.230 nan 0.000 0.474 55 P HA 0.006 nan 4.420 nan 0.000 0.245 55 P C -0.524 176.607 177.300 -0.282 0.000 1.212 55 P CA 0.472 63.338 63.100 -0.389 0.000 0.774 55 P CB -0.144 31.389 31.700 -0.279 0.000 0.999 56 F N -2.628 117.094 119.950 -0.380 0.000 2.593 56 F HA 0.686 5.213 4.527 0.001 0.000 0.320 56 F C 0.331 175.870 175.800 -0.436 0.000 1.060 56 F CA -2.057 55.697 58.000 -0.409 0.000 0.940 56 F CB 0.423 39.143 39.000 -0.467 0.000 1.268 56 F HN -0.399 nan 8.300 nan 0.000 0.475 57 S N 0.860 116.407 115.700 -0.254 0.000 2.575 57 S HA -0.003 4.467 4.470 0.001 0.000 0.295 57 S C 0.940 175.340 174.600 -0.333 0.000 1.267 57 S CA 0.005 58.011 58.200 -0.323 0.000 1.074 57 S CB -0.010 63.022 63.200 -0.278 0.000 0.829 57 S HN 0.794 nan 8.310 nan 0.000 0.497 58 E N 3.332 123.190 120.200 -0.570 0.000 2.204 58 E HA -0.162 4.188 4.350 0.001 0.000 0.195 58 E C 0.947 177.296 176.600 -0.419 0.000 0.990 58 E CA 0.999 56.941 56.400 -0.763 0.000 0.821 58 E CB -0.116 28.700 29.700 -1.473 0.000 0.750 58 E HN 0.676 nan 8.360 nan 0.000 0.477 59 D N 1.619 121.860 120.400 -0.265 0.000 2.182 59 D HA -0.165 4.475 4.640 0.001 0.000 0.201 59 D C 2.185 178.716 176.300 0.385 0.000 0.986 59 D CA 1.074 55.084 54.000 0.015 0.000 0.847 59 D CB -0.254 40.438 40.800 -0.181 0.000 0.942 59 D HN 0.445 nan 8.370 nan 0.000 0.467 60 I N -1.798 118.915 120.570 0.240 0.000 2.454 60 I HA -0.184 3.986 4.170 0.001 0.000 0.254 60 I C 1.924 178.141 176.117 0.166 0.000 1.156 60 I CA 1.123 62.673 61.300 0.417 0.000 1.433 60 I CB -0.384 37.741 38.000 0.209 0.000 1.082 60 I HN -0.097 nan 8.210 nan 0.000 0.432 61 L N 0.391 121.590 121.223 -0.041 0.000 2.509 61 L HA 0.057 4.397 4.340 0.001 0.000 0.222 61 L C 2.520 179.471 176.870 0.136 0.000 1.123 61 L CA 0.188 54.905 54.840 -0.205 0.000 0.856 61 L CB -0.398 41.580 42.059 -0.136 0.000 0.985 61 L HN 0.197 nan 8.230 nan 0.000 0.456 62 S N 0.993 116.865 115.700 0.287 0.000 2.359 62 S HA -0.184 4.287 4.470 0.001 0.000 0.224 62 S C 2.091 176.848 174.600 0.262 0.000 1.035 62 S CA 1.481 59.866 58.200 0.308 0.000 1.018 62 S CB -0.228 63.207 63.200 0.390 0.000 0.876 62 S HN 0.508 nan 8.310 nan 0.000 0.448 63 A N 1.294 124.280 122.820 0.278 0.000 2.239 63 A HA 0.372 4.692 4.320 0.001 0.000 0.209 63 A C 1.150 179.029 177.584 0.491 0.000 1.171 63 A CA 0.707 52.910 52.037 0.277 0.000 0.768 63 A CB -0.719 18.419 19.000 0.230 0.000 0.790 63 A HN 0.454 nan 8.150 nan 0.000 0.478 70 R N 2.481 123.035 120.500 0.091 0.000 2.328 70 R HA 0.112 4.452 4.340 0.001 0.000 0.207 70 R C 1.673 177.779 176.300 -0.323 0.000 1.056 70 R CA 0.145 55.977 56.100 -0.448 0.000 1.016 70 R CB 0.016 29.294 30.300 -1.703 0.000 0.872 70 R HN 0.577 nan 8.270 nan 0.000 0.471 71 I N 0.043 120.589 120.570 -0.040 0.000 2.335 71 I HA -0.241 3.929 4.170 0.001 0.000 0.251 71 I C 0.476 176.364 176.117 -0.381 0.000 1.129 71 I CA 1.248 62.437 61.300 -0.185 0.000 1.402 71 I CB -0.150 37.717 38.000 -0.222 0.000 1.069 71 I HN -0.059 nan 8.210 nan 0.000 0.424 72 F N 1.140 121.119 119.950 0.049 0.000 2.606 72 F HA 0.222 4.749 4.527 0.000 0.000 0.347 72 F C 0.279 176.106 175.800 0.045 0.000 1.207 72 F CA 0.052 58.087 58.000 0.057 0.000 1.306 72 F CB -0.221 38.845 39.000 0.110 0.000 1.657 72 F HN -0.207 nan 8.300 nan 0.000 0.606 73 T N -0.177 114.433 114.554 0.093 0.000 2.921 73 T HA 0.136 4.486 4.350 0.001 0.000 0.297 73 T C -0.670 174.069 174.700 0.066 0.000 1.013 73 T CA -0.870 61.263 62.100 0.055 0.000 0.990 73 T CB 1.987 70.882 68.868 0.044 0.000 1.023 73 T HN 0.295 nan 8.240 nan 0.000 0.447 74 E N 2.632 122.822 120.200 -0.017 0.000 2.166 74 E HA 0.170 4.521 4.350 0.001 0.000 0.279 74 E C -1.174 175.334 176.600 -0.154 0.000 1.095 74 E CA -0.246 56.146 56.400 -0.013 0.000 0.888 74 E CB 0.374 30.060 29.700 -0.023 0.000 1.041 74 E HN 0.520 nan 8.360 nan 0.000 0.414 75 Y N 5.373 125.623 120.300 -0.083 0.000 2.342 75 Y HA 0.293 4.843 4.550 0.000 0.000 0.334 75 Y C -1.610 174.227 175.900 -0.105 0.000 1.067 75 Y CA -1.947 56.080 58.100 -0.121 0.000 1.128 75 Y CB 1.147 39.547 38.460 -0.101 0.000 1.200 75 Y HN 0.534 nan 8.280 nan 0.000 0.464 76 P HA 0.040 nan 4.420 nan 0.000 0.276 76 P C -0.280 177.031 177.300 0.018 0.000 1.252 76 P CA -0.452 62.630 63.100 -0.029 0.000 0.802 76 P CB 1.075 32.725 31.700 -0.083 0.000 1.035 77 Q N 0.994 120.798 119.800 0.006 0.000 2.364 77 Q HA -0.148 4.193 4.340 0.001 0.000 0.207 77 Q C 0.543 176.535 176.000 -0.014 0.000 0.970 77 Q CA 1.515 57.319 55.803 0.003 0.000 0.888 77 Q CB -0.478 28.259 28.738 -0.003 0.000 0.951 77 Q HN 0.437 nan 8.270 nan 0.000 0.469 78 D N 0.570 120.956 120.400 -0.022 0.000 2.339 78 D HA 0.096 4.737 4.640 0.001 0.000 0.217 78 D C 0.258 176.525 176.300 -0.055 0.000 1.050 78 D CA -0.081 53.897 54.000 -0.036 0.000 0.856 78 D CB 0.034 40.813 40.800 -0.036 0.000 0.922 78 D HN 0.341 nan 8.370 nan 0.000 0.518 79 I N 0.987 121.529 120.570 -0.046 0.000 2.406 79 I HA 0.173 4.343 4.170 0.001 0.000 0.290 79 I C -0.039 176.034 176.117 -0.074 0.000 0.999 79 I CA -1.380 59.873 61.300 -0.078 0.000 1.124 79 I CB 2.579 40.500 38.000 -0.131 0.000 1.289 79 I HN -0.309 nan 8.210 nan 0.000 0.441 80 V N 4.837 124.677 119.914 -0.124 0.000 2.617 80 V HA -0.091 4.029 4.120 0.001 0.000 0.304 80 V C 0.417 176.292 176.094 -0.365 0.000 1.040 80 V CA 0.465 62.662 62.300 -0.172 0.000 1.149 80 V CB 0.495 32.249 31.823 -0.114 0.000 0.914 80 V HN 0.673 nan 8.190 nan 0.000 0.487 81 D N 3.826 123.936 120.400 -0.483 0.000 2.500 81 D HA 0.070 4.710 4.640 0.001 0.000 0.219 81 D C 0.627 176.611 176.300 -0.528 0.000 1.137 81 D CA -0.350 53.127 54.000 -0.871 0.000 0.946 81 D CB 0.287 40.689 40.800 -0.664 0.000 1.022 81 D HN 0.592 nan 8.370 nan 0.000 0.518 82 Y N 3.301 123.186 120.300 -0.691 0.000 2.207 82 Y HA -0.246 4.304 4.550 0.001 0.000 0.287 82 Y C 1.139 176.640 175.900 -0.664 0.000 1.156 82 Y CA 1.760 59.466 58.100 -0.657 0.000 1.182 82 Y CB -0.114 37.832 38.460 -0.858 0.000 0.979 82 Y HN 0.310 nan 8.280 nan 0.000 0.521 83 F N 0.118 119.897 119.950 -0.284 0.000 2.128 83 F HA -0.100 4.427 4.527 0.000 0.000 0.295 83 F C 2.278 177.882 175.800 -0.327 0.000 1.100 83 F CA 1.500 59.257 58.000 -0.404 0.000 1.260 83 F CB -0.478 38.284 39.000 -0.395 0.000 1.009 83 F HN -0.190 nan 8.300 nan 0.000 0.476 84 K N 0.106 120.413 120.400 -0.155 0.000 2.148 84 K HA -0.107 4.213 4.320 0.001 0.000 0.204 84 K C 1.554 178.034 176.600 -0.200 0.000 1.050 84 K CA 1.144 57.312 56.287 -0.198 0.000 0.942 84 K CB -0.327 32.006 32.500 -0.279 0.000 0.724 84 K HN 0.149 nan 8.250 nan 0.000 0.446 85 N N 0.814 119.352 118.700 -0.269 0.000 2.364 85 N HA -0.124 4.616 4.740 0.001 0.000 0.183 85 N C 1.713 177.214 175.510 -0.014 0.000 1.022 85 N CA 1.433 54.386 53.050 -0.161 0.000 0.883 85 N CB -0.179 38.186 38.487 -0.204 0.000 0.965 85 N HN 0.214 nan 8.380 nan 0.000 0.438 86 S N -1.018 114.590 115.700 -0.152 0.000 2.489 86 S HA 0.047 4.517 4.470 0.001 0.000 0.228 86 S C 1.047 175.668 174.600 0.034 0.000 0.995 86 S CA -0.249 57.884 58.200 -0.112 0.000 0.934 86 S CB -0.351 62.743 63.200 -0.176 0.000 0.771 86 S HN 0.152 nan 8.310 nan 0.000 0.522 87 C N 3.685 123.046 119.300 0.101 0.000 2.595 87 C HA 0.430 4.890 4.460 0.001 0.000 0.384 87 C C -0.424 174.607 174.990 0.068 0.000 1.289 87 C CA -1.290 57.792 59.018 0.107 0.000 2.372 87 C CB 1.051 28.855 27.740 0.107 0.000 2.593 87 C HN 0.421 nan 8.230 nan 0.000 0.639 88 P HA 0.023 nan 4.420 nan 0.000 0.240 88 P C 1.074 178.389 177.300 0.026 0.000 1.190 88 P CA 1.102 64.222 63.100 0.034 0.000 0.781 88 P CB 0.070 31.781 31.700 0.018 0.000 0.931 89 A N 0.605 123.432 122.820 0.011 0.000 1.892 89 A HA 0.194 4.514 4.320 0.001 0.000 0.218 89 A C 1.454 179.061 177.584 0.040 0.000 1.188 89 A CA 2.093 54.136 52.037 0.010 0.000 0.631 89 A CB -1.510 17.491 19.000 0.000 0.000 0.822 89 A HN 0.440 nan 8.150 nan 0.000 0.447 90 G N -2.432 106.422 108.800 0.089 0.000 2.451 90 G HA2 0.203 4.163 3.960 0.001 0.000 0.208 90 G HA3 0.203 4.163 3.960 0.001 0.000 0.208 90 G C -0.302 174.764 174.900 0.276 0.000 1.248 90 G CA 0.118 45.331 45.100 0.189 0.000 0.989 90 G HN 2.040 nan 8.290 nan 0.000 0.559 91 Y N -1.944 118.425 120.300 0.115 0.000 2.689 91 Y HA 0.808 5.358 4.550 0.000 0.000 0.333 91 Y C -0.034 175.996 175.900 0.216 0.000 1.208 91 Y CA -0.208 58.003 58.100 0.185 0.000 1.055 91 Y CB 1.190 39.821 38.460 0.284 0.000 1.304 91 Y HN 1.532 nan 8.280 nan 0.000 0.455 92 T N -0.455 114.214 114.554 0.192 0.000 2.924 92 T HA 0.739 5.089 4.350 0.001 0.000 0.291 92 T C -1.216 173.687 174.700 0.338 0.000 1.045 92 T CA -0.598 61.531 62.100 0.049 0.000 1.015 92 T CB 2.028 70.916 68.868 0.034 0.000 1.103 92 T HN 1.243 nan 8.240 nan 0.000 0.496 93 W N -0.114 121.253 121.300 0.112 0.000 3.083 93 W HA 0.726 5.386 4.660 0.000 0.000 0.333 93 W C -1.079 175.449 176.519 0.016 0.000 1.217 93 W CA -1.800 55.616 57.345 0.119 0.000 1.170 93 W CB 1.609 31.193 29.460 0.207 0.000 1.437 93 W HN 1.107 nan 8.180 nan 0.000 0.557 94 G N 1.891 110.889 108.800 0.330 0.000 2.617 94 G HA2 0.614 4.574 3.960 0.001 0.000 0.306 94 G HA3 0.614 4.574 3.960 0.001 0.000 0.306 94 G C -1.910 173.113 174.900 0.205 0.000 1.360 94 G CA -1.153 44.062 45.100 0.191 0.000 0.983 94 G HN 0.579 nan 8.290 nan 0.000 0.496 95 R N 0.909 121.531 120.500 0.204 0.000 2.621 95 R HA 0.601 4.942 4.340 0.001 0.000 0.284 95 R C -0.221 175.985 176.300 -0.157 0.000 0.998 95 R CA -0.512 55.535 56.100 -0.089 0.000 0.895 95 R CB 1.762 31.904 30.300 -0.263 0.000 1.195 95 R HN 0.674 nan 8.270 nan 0.000 0.450 96 S N 2.976 118.524 115.700 -0.254 0.000 2.541 96 S HA 0.584 5.054 4.470 0.001 0.000 0.283 96 S C -0.742 173.628 174.600 -0.384 0.000 1.196 96 S CA -0.608 57.497 58.200 -0.159 0.000 1.062 96 S CB 0.909 64.060 63.200 -0.082 0.000 1.009 96 S HN 0.364 nan 8.310 nan 0.000 0.502 97 F N 1.683 121.512 119.950 -0.201 0.000 2.445 97 F HA 0.467 4.994 4.527 0.000 0.000 0.348 97 F C -0.353 175.319 175.800 -0.213 0.000 1.125 97 F CA -1.054 56.786 58.000 -0.267 0.000 0.983 97 F CB 1.255 40.131 39.000 -0.206 0.000 1.198 97 F HN 0.401 nan 8.300 nan 0.000 0.436 98 L N 4.755 125.911 121.223 -0.110 0.000 2.295 98 L HA 0.459 4.799 4.340 0.001 0.000 0.281 98 L C -0.693 176.093 176.870 -0.141 0.000 1.018 98 L CA -0.502 54.299 54.840 -0.064 0.000 0.841 98 L CB 0.583 42.615 42.059 -0.045 0.000 1.218 98 L HN 0.404 nan 8.230 nan 0.000 0.424 99 F N 1.195 121.150 119.950 0.007 0.000 2.382 99 F HA 0.078 4.605 4.527 0.000 0.000 0.331 99 F C 1.752 177.503 175.800 -0.083 0.000 1.121 99 F CA -0.427 57.532 58.000 -0.068 0.000 1.183 99 F CB 0.909 39.901 39.000 -0.013 0.000 1.207 99 F HN 0.553 nan 8.300 nan 0.000 0.555 100 E N -0.249 119.971 120.200 0.033 0.000 2.396 100 E HA -0.212 4.138 4.350 0.001 0.000 0.200 100 E C 0.247 176.931 176.600 0.139 0.000 1.023 100 E CA 1.473 57.907 56.400 0.056 0.000 0.857 100 E CB -0.426 29.297 29.700 0.038 0.000 0.775 100 E HN 0.683 nan 8.360 nan 0.000 0.525 101 D N -0.908 119.626 120.400 0.223 0.000 2.440 101 D HA 0.168 4.808 4.640 0.001 0.000 0.216 101 D C 1.203 177.575 176.300 0.119 0.000 1.150 101 D CA 0.142 54.259 54.000 0.196 0.000 0.832 101 D CB 0.606 41.567 40.800 0.267 0.000 0.992 101 D HN 0.277 nan 8.370 nan 0.000 0.502 102 G N -0.322 108.537 108.800 0.098 0.000 2.194 102 G HA2 -0.120 3.841 3.960 0.001 0.000 0.236 102 G HA3 -0.120 3.841 3.960 0.001 0.000 0.236 102 G C 0.539 175.426 174.900 -0.021 0.000 0.987 102 G CA -0.041 45.082 45.100 0.038 0.000 0.635 102 G HN 0.790 nan 8.290 nan 0.000 0.520 103 A N -0.299 122.475 122.820 -0.077 0.000 2.407 103 A HA 0.695 5.016 4.320 0.001 0.000 0.248 103 A C 0.216 177.736 177.584 -0.107 0.000 1.082 103 A CA 0.637 52.442 52.037 -0.386 0.000 0.785 103 A CB 1.087 19.338 19.000 -1.249 0.000 1.020 103 A HN 1.235 nan 8.150 nan 0.000 0.489 104 V N 1.369 121.184 119.914 -0.165 0.000 2.638 104 V HA 0.438 4.558 4.120 0.001 0.000 0.306 104 V C -0.379 175.714 176.094 -0.003 0.000 1.052 104 V CA -0.518 61.785 62.300 0.005 0.000 0.885 104 V CB 1.326 33.139 31.823 -0.018 0.000 0.999 104 V HN 1.116 nan 8.190 nan 0.000 0.424 105 C N 5.014 124.380 119.300 0.109 0.000 2.848 105 C HA 0.772 5.233 4.460 0.001 0.000 0.317 105 C C -0.300 174.680 174.990 -0.016 0.000 1.260 105 C CA -0.832 58.135 59.018 -0.085 0.000 1.656 105 C CB 1.652 29.187 27.740 -0.341 0.000 2.174 105 C HN 0.771 nan 8.230 nan 0.000 0.479 106 I N 0.823 121.262 120.570 -0.219 0.000 2.647 106 I HA 0.554 4.725 4.170 0.001 0.000 0.295 106 I C -0.817 175.173 176.117 -0.211 0.000 1.078 106 I CA -0.120 61.139 61.300 -0.069 0.000 1.048 106 I CB 1.819 39.783 38.000 -0.061 0.000 1.239 106 I HN 0.685 nan 8.210 nan 0.000 0.421 107 C N 6.135 125.477 119.300 0.071 0.000 2.698 107 C HA 0.555 5.016 4.460 0.001 0.000 0.309 107 C C -1.097 173.879 174.990 -0.024 0.000 1.186 107 C CA -0.405 58.651 59.018 0.064 0.000 1.474 107 C CB 1.321 29.304 27.740 0.404 0.000 2.020 107 C HN 0.846 nan 8.230 nan 0.000 0.474 108 N N 3.689 122.294 118.700 -0.158 0.000 2.296 108 N HA 0.739 5.479 4.740 0.001 0.000 0.294 108 N C -1.785 173.461 175.510 -0.440 0.000 1.033 108 N CA -0.143 52.739 53.050 -0.279 0.000 0.839 108 N CB 2.159 40.565 38.487 -0.134 0.000 1.395 108 N HN 0.544 nan 8.380 nan 0.000 0.479 109 V N 2.059 121.533 119.914 -0.732 0.000 2.709 109 V HA 0.358 4.478 4.120 0.001 0.000 0.308 109 V C -0.733 175.082 176.094 -0.465 0.000 1.062 109 V CA -0.901 60.986 62.300 -0.689 0.000 0.901 109 V CB 1.899 33.013 31.823 -1.181 0.000 1.003 109 V HN 0.655 nan 8.190 nan 0.000 0.425 110 D N 3.792 124.039 120.400 -0.255 0.000 2.308 110 D HA 0.587 5.227 4.640 0.001 0.000 0.242 110 D C -1.023 175.166 176.300 -0.184 0.000 1.059 110 D CA -0.226 53.660 54.000 -0.190 0.000 0.830 110 D CB 1.629 42.362 40.800 -0.112 0.000 1.161 110 D HN 0.458 nan 8.370 nan 0.000 0.494 111 I N 2.519 122.942 120.570 -0.244 0.000 2.436 111 I HA 0.325 4.495 4.170 0.001 0.000 0.289 111 I C -0.330 175.703 176.117 -0.140 0.000 1.010 111 I CA -0.457 60.685 61.300 -0.263 0.000 1.098 111 I CB 2.307 40.097 38.000 -0.350 0.000 1.266 111 I HN 0.190 nan 8.210 nan 0.000 0.434 112 T N 4.735 119.223 114.554 -0.109 0.000 2.952 112 T HA 0.403 4.753 4.350 0.001 0.000 0.305 112 T C -0.524 174.186 174.700 0.016 0.000 1.064 112 T CA -0.515 61.564 62.100 -0.036 0.000 1.008 112 T CB 2.271 71.101 68.868 -0.063 0.000 1.078 112 T HN 0.122 nan 8.240 nan 0.000 0.459 113 V N 2.512 122.448 119.914 0.036 0.000 2.432 113 V HA 0.493 4.614 4.120 0.001 0.000 0.275 113 V C 0.559 176.695 176.094 0.069 0.000 1.043 113 V CA -0.551 61.791 62.300 0.069 0.000 0.925 113 V CB 1.608 33.466 31.823 0.059 0.000 0.985 113 V HN 0.951 nan 8.190 nan 0.000 0.466 114 S N 3.973 119.752 115.700 0.132 0.000 2.464 114 S HA 0.236 4.706 4.470 0.001 0.000 0.313 114 S C 0.961 175.614 174.600 0.088 0.000 1.078 114 S CA -0.643 57.619 58.200 0.104 0.000 1.096 114 S CB 0.790 64.117 63.200 0.212 0.000 1.032 114 S HN 0.491 nan 8.310 nan 0.000 0.498 115 V N 6.393 126.339 119.914 0.053 0.000 2.407 115 V HA -0.138 3.982 4.120 0.001 0.000 0.248 115 V C 2.534 178.656 176.094 0.047 0.000 1.055 115 V CA 1.451 63.781 62.300 0.049 0.000 1.049 115 V CB -0.462 31.381 31.823 0.033 0.000 0.662 115 V HN 0.705 nan 8.190 nan 0.000 0.455 116 K N 0.649 121.073 120.400 0.040 0.000 2.074 116 K HA -0.212 4.108 4.320 0.001 0.000 0.209 116 K C 1.791 178.421 176.600 0.050 0.000 1.048 116 K CA 1.827 58.136 56.287 0.037 0.000 0.926 116 K CB -0.340 32.176 32.500 0.027 0.000 0.713 116 K HN 0.631 nan 8.250 nan 0.000 0.444 117 E N 0.469 120.712 120.200 0.072 0.000 2.479 117 E HA 0.014 4.364 4.350 0.001 0.000 0.193 117 E C -0.072 176.569 176.600 0.068 0.000 1.049 117 E CA -0.302 56.145 56.400 0.077 0.000 0.870 117 E CB -0.165 29.604 29.700 0.115 0.000 0.944 117 E HN 0.276 nan 8.360 nan 0.000 0.492 118 N N 0.790 119.533 118.700 0.070 0.000 2.714 118 N HA -0.220 4.521 4.740 0.001 0.000 0.252 118 N C -1.468 174.081 175.510 0.065 0.000 1.014 118 N CA 0.238 53.329 53.050 0.068 0.000 0.735 118 N CB -0.997 37.526 38.487 0.060 0.000 0.924 118 N HN 0.230 nan 8.380 nan 0.000 0.540 119 C N 1.621 120.968 119.300 0.079 0.000 2.482 119 C HA 0.633 5.094 4.460 0.001 0.000 0.317 119 C C 0.045 175.074 174.990 0.066 0.000 1.197 119 C CA -0.870 58.166 59.018 0.030 0.000 1.432 119 C CB 0.879 28.591 27.740 -0.047 0.000 2.062 119 C HN 0.304 nan 8.230 nan 0.000 0.471 120 I N 6.014 126.606 120.570 0.036 0.000 2.315 120 I HA 0.308 4.478 4.170 0.001 0.000 0.291 120 I C -0.781 175.238 176.117 -0.162 0.000 1.006 120 I CA -0.252 61.062 61.300 0.024 0.000 1.265 120 I CB 0.597 38.680 38.000 0.137 0.000 1.387 120 I HN 0.567 nan 8.210 nan 0.000 0.475 121 Y N 4.391 124.540 120.300 -0.252 0.000 2.334 121 Y HA 0.388 4.938 4.550 0.000 0.000 0.328 121 Y C -0.160 175.464 175.900 -0.459 0.000 1.130 121 Y CA -0.257 57.698 58.100 -0.241 0.000 1.163 121 Y CB 1.034 39.411 38.460 -0.139 0.000 1.207 121 Y HN 0.455 nan 8.280 nan 0.000 0.471 122 H N 0.971 120.000 119.070 -0.067 0.000 2.658 122 H HA 0.417 4.973 4.556 0.000 0.000 0.337 122 H C -1.029 174.340 175.328 0.069 0.000 1.009 122 H CA -1.174 54.865 56.048 -0.016 0.000 1.231 122 H CB 1.532 31.277 29.762 -0.029 0.000 1.508 122 H HN 0.305 nan 8.280 nan 0.000 0.517 123 K N 2.169 122.646 120.400 0.129 0.000 2.358 123 K HA 0.609 4.930 4.320 0.001 0.000 0.260 123 K C -1.108 175.536 176.600 0.074 0.000 0.956 123 K CA -0.532 55.833 56.287 0.130 0.000 0.834 123 K CB 1.003 33.536 32.500 0.054 0.000 1.102 123 K HN 0.633 nan 8.250 nan 0.000 0.431 124 S N 4.322 120.096 115.700 0.123 0.000 2.570 124 S HA 0.683 5.154 4.470 0.001 0.000 0.286 124 S C -0.578 174.070 174.600 0.081 0.000 1.099 124 S CA -1.025 57.206 58.200 0.051 0.000 0.913 124 S CB 0.985 64.234 63.200 0.082 0.000 1.085 124 S HN 0.431 nan 8.310 nan 0.000 0.480 125 I N 2.352 122.944 120.570 0.037 0.000 2.418 125 I HA 0.459 4.629 4.170 0.001 0.000 0.287 125 I C -1.312 174.863 176.117 0.096 0.000 1.008 125 I CA -0.527 60.801 61.300 0.047 0.000 1.104 125 I CB 1.183 39.181 38.000 -0.004 0.000 1.264 125 I HN 0.829 nan 8.210 nan 0.000 0.438 126 F N 6.957 126.898 119.950 -0.014 0.000 2.449 126 F HA 0.497 5.024 4.527 0.001 0.000 0.342 126 F C -0.388 175.415 175.800 0.004 0.000 1.127 126 F CA -0.334 57.687 58.000 0.035 0.000 0.975 126 F CB 1.096 40.182 39.000 0.143 0.000 1.146 126 F HN 0.386 nan 8.300 nan 0.000 0.444 127 N N 3.617 122.150 118.700 -0.278 0.000 2.296 127 N HA 0.647 5.388 4.740 0.001 0.000 0.294 127 N C -0.930 174.459 175.510 -0.202 0.000 1.033 127 N CA -0.620 52.363 53.050 -0.111 0.000 0.839 127 N CB 2.246 40.682 38.487 -0.085 0.000 1.395 127 N HN 0.830 nan 8.380 nan 0.000 0.479 128 G N 0.598 109.417 108.800 0.033 0.000 2.696 128 G HA2 0.714 4.675 3.960 0.001 0.000 0.295 128 G HA3 0.714 4.675 3.960 0.001 0.000 0.295 128 G C -0.991 173.974 174.900 0.108 0.000 1.398 128 G CA -0.545 44.610 45.100 0.092 0.000 0.920 128 G HN 0.460 nan 8.290 nan 0.000 0.492 129 M N -0.466 119.124 119.600 -0.017 0.000 2.880 129 M HA 0.707 5.187 4.480 0.001 0.000 0.269 129 M C -0.047 176.143 176.300 -0.183 0.000 1.248 129 M CA -0.906 54.382 55.300 -0.020 0.000 0.821 129 M CB 1.065 33.667 32.600 0.003 0.000 1.650 129 M HN 0.384 nan 8.290 nan 0.000 0.479 130 N N -0.460 118.196 118.700 -0.074 0.000 2.776 130 N HA -0.142 4.598 4.740 0.001 0.000 0.250 130 N C -1.563 173.861 175.510 -0.144 0.000 1.112 130 N CA 0.573 53.568 53.050 -0.091 0.000 0.733 130 N CB -1.116 37.315 38.487 -0.094 0.000 1.097 130 N HN 0.708 nan 8.380 nan 0.000 0.558 131 F N 1.328 121.264 119.950 -0.024 0.000 2.506 131 F HA 0.252 4.779 4.527 0.001 0.000 0.371 131 F C -1.305 174.475 175.800 -0.035 0.000 1.078 131 F CA -1.381 56.586 58.000 -0.055 0.000 1.195 131 F CB 0.483 39.413 39.000 -0.116 0.000 1.099 131 F HN -0.072 nan 8.300 nan 0.000 0.548 132 P HA 0.054 nan 4.420 nan 0.000 0.271 132 P C 0.051 177.382 177.300 0.051 0.000 1.216 132 P CA -0.013 63.130 63.100 0.072 0.000 0.776 132 P CB 1.036 32.768 31.700 0.053 0.000 0.881 133 A N 3.305 126.145 122.820 0.033 0.000 2.019 133 A HA -0.171 4.149 4.320 0.001 0.000 0.219 133 A C 1.452 179.028 177.584 -0.014 0.000 1.164 133 A CA 1.734 53.779 52.037 0.013 0.000 0.644 133 A CB -0.920 18.088 19.000 0.013 0.000 0.805 133 A HN 0.664 nan 8.150 nan 0.000 0.449 134 D N -0.629 119.762 120.400 -0.014 0.000 2.339 134 D HA 0.128 4.768 4.640 0.001 0.000 0.217 134 D C 0.940 177.208 176.300 -0.053 0.000 1.050 134 D CA 0.625 54.607 54.000 -0.030 0.000 0.856 134 D CB -0.306 40.484 40.800 -0.017 0.000 0.922 134 D HN 0.292 nan 8.370 nan 0.000 0.518 135 G N 1.897 110.661 108.800 -0.059 0.000 2.580 135 G HA2 0.281 4.242 3.960 0.001 0.000 0.278 135 G HA3 0.281 4.242 3.960 0.001 0.000 0.278 135 G C -1.446 173.332 174.900 -0.203 0.000 1.212 135 G CA -1.040 43.990 45.100 -0.117 0.000 0.939 135 G HN -0.151 nan 8.290 nan 0.000 0.513 136 P HA -0.081 nan 4.420 nan 0.000 0.222 136 P C 1.786 178.872 177.300 -0.357 0.000 1.147 136 P CA 0.538 63.416 63.100 -0.370 0.000 0.790 136 P CB 0.199 31.581 31.700 -0.530 0.000 0.780 137 V N -0.171 119.509 119.914 -0.391 0.000 2.346 137 V HA -0.150 3.971 4.120 0.001 0.000 0.244 137 V C 2.615 178.533 176.094 -0.294 0.000 1.037 137 V CA 1.582 63.647 62.300 -0.391 0.000 1.029 137 V CB -0.998 30.449 31.823 -0.626 0.000 0.663 137 V HN 0.009 nan 8.190 nan 0.000 0.454 138 M N -0.473 118.999 119.600 -0.214 0.000 2.319 138 M HA 0.000 4.480 4.480 0.001 0.000 0.265 138 M C 1.642 177.861 176.300 -0.135 0.000 1.068 138 M CA 1.272 56.491 55.300 -0.135 0.000 1.118 138 M CB -0.894 31.669 32.600 -0.061 0.000 1.395 138 M HN 0.193 nan 8.290 nan 0.000 0.435 139 K N 0.912 121.224 120.400 -0.148 0.000 2.476 139 K HA 0.100 4.420 4.320 0.001 0.000 0.196 139 K C 0.001 176.506 176.600 -0.160 0.000 1.025 139 K CA -0.031 56.174 56.287 -0.136 0.000 1.138 139 K CB -0.116 32.312 32.500 -0.121 0.000 0.860 139 K HN 0.287 nan 8.250 nan 0.000 0.515 140 K N 0.612 120.895 120.400 -0.196 0.000 3.311 140 K HA -0.169 4.151 4.320 0.001 0.000 0.270 140 K C 0.404 176.890 176.600 -0.191 0.000 0.927 140 K CA 0.459 56.618 56.287 -0.215 0.000 0.706 140 K CB -0.746 31.622 32.500 -0.219 0.000 1.418 140 K HN 0.073 nan 8.250 nan 0.000 0.459 141 M N 0.056 119.541 119.600 -0.191 0.000 2.493 141 M HA 0.010 4.490 4.480 0.001 0.000 0.244 141 M C 0.651 176.851 176.300 -0.166 0.000 1.182 141 M CA 0.454 55.655 55.300 -0.164 0.000 0.981 141 M CB -0.421 32.088 32.600 -0.153 0.000 1.551 141 M HN 0.343 nan 8.290 nan 0.000 0.476 142 T N -2.157 112.281 114.554 -0.193 0.000 2.929 142 T HA 0.522 4.872 4.350 0.001 0.000 0.284 142 T C 1.075 175.668 174.700 -0.178 0.000 1.014 142 T CA -0.179 61.804 62.100 -0.194 0.000 1.051 142 T CB 2.159 70.881 68.868 -0.243 0.000 1.028 142 T HN 0.324 nan 8.240 nan 0.000 0.485 143 T N -0.842 113.619 114.554 -0.155 0.000 3.056 143 T HA 0.356 4.706 4.350 0.001 0.000 0.243 143 T C 0.397 175.029 174.700 -0.114 0.000 0.995 143 T CA -0.173 61.854 62.100 -0.121 0.000 1.091 143 T CB 0.063 68.884 68.868 -0.077 0.000 0.990 143 T HN 0.611 nan 8.240 nan 0.000 0.464 144 N N -0.677 117.944 118.700 -0.130 0.000 3.049 144 N HA 0.220 4.960 4.740 0.001 0.000 0.244 144 N C -2.169 173.298 175.510 -0.071 0.000 1.203 144 N CA -0.578 52.437 53.050 -0.058 0.000 0.945 144 N CB 1.011 39.516 38.487 0.030 0.000 1.616 144 N HN 0.293 nan 8.380 nan 0.000 0.505 145 W N 1.333 122.689 121.300 0.093 0.000 2.190 145 W HA 0.256 4.916 4.660 0.000 0.000 0.330 145 W C 1.360 177.928 176.519 0.082 0.000 1.299 145 W CA -0.004 57.402 57.345 0.102 0.000 1.215 145 W CB 0.397 29.914 29.460 0.095 0.000 1.147 145 W HN 0.356 nan 8.180 nan 0.000 0.563 146 E N 1.829 122.219 120.200 0.318 0.000 2.390 146 E HA 0.391 4.742 4.350 0.001 0.000 0.261 146 E C 0.107 176.824 176.600 0.195 0.000 1.076 146 E CA -0.476 56.047 56.400 0.205 0.000 0.905 146 E CB 0.732 30.531 29.700 0.165 0.000 0.984 146 E HN 0.519 nan 8.360 nan 0.000 0.427 147 A N 2.208 125.107 122.820 0.132 0.000 2.466 147 A HA 0.296 4.616 4.320 0.001 0.000 0.238 147 A C -0.122 177.518 177.584 0.092 0.000 1.074 147 A CA 0.402 52.507 52.037 0.113 0.000 0.774 147 A CB 0.268 19.316 19.000 0.081 0.000 1.015 147 A HN 0.607 nan 8.150 nan 0.000 0.498 148 S N -0.676 115.081 115.700 0.095 0.000 2.697 148 S HA 0.622 5.093 4.470 0.001 0.000 0.289 148 S C -0.867 173.786 174.600 0.088 0.000 1.149 148 S CA -0.428 57.816 58.200 0.073 0.000 0.850 148 S CB 1.330 64.541 63.200 0.018 0.000 1.151 148 S HN 1.647 nan 8.310 nan 0.000 0.491 149 C N 1.417 120.749 119.300 0.055 0.000 2.383 149 C HA 0.666 5.127 4.460 0.001 0.000 0.330 149 C C -0.437 174.628 174.990 0.125 0.000 1.168 149 C CA -0.184 58.866 59.018 0.053 0.000 1.374 149 C CB -0.212 27.454 27.740 -0.124 0.000 2.014 149 C HN 1.035 nan 8.230 nan 0.000 0.439 150 E N 4.323 124.664 120.200 0.235 0.000 2.216 150 E HA 0.348 4.699 4.350 0.001 0.000 0.279 150 E C -0.700 176.086 176.600 0.309 0.000 0.997 150 E CA -0.412 56.126 56.400 0.230 0.000 0.817 150 E CB 0.917 30.792 29.700 0.291 0.000 1.096 150 E HN 0.726 nan 8.360 nan 0.000 0.393 151 K N 5.171 125.717 120.400 0.244 0.000 2.183 151 K HA 0.288 4.609 4.320 0.001 0.000 0.274 151 K C -0.825 175.810 176.600 0.059 0.000 1.009 151 K CA -0.649 55.753 56.287 0.191 0.000 0.888 151 K CB 0.680 33.238 32.500 0.096 0.000 1.078 151 K HN 0.459 nan 8.250 nan 0.000 0.459 152 I N 5.593 126.127 120.570 -0.060 0.000 2.378 152 I HA 0.336 4.506 4.170 0.001 0.000 0.291 152 I C -0.407 175.652 176.117 -0.097 0.000 0.992 152 I CA -0.649 60.572 61.300 -0.131 0.000 1.154 152 I CB 1.402 39.157 38.000 -0.409 0.000 1.315 152 I HN 0.730 nan 8.210 nan 0.000 0.448 153 M N 8.246 127.835 119.600 -0.018 0.000 2.393 153 M HA 0.456 4.937 4.480 0.001 0.000 0.299 153 M C -2.622 173.676 176.300 -0.003 0.000 1.103 153 M CA -1.568 53.747 55.300 0.024 0.000 0.910 153 M CB 3.096 35.684 32.600 -0.019 0.000 1.659 153 M HN 0.230 nan 8.290 nan 0.000 0.445 154 P HA 0.264 nan 4.420 nan 0.000 0.277 154 P C -1.044 176.249 177.300 -0.012 0.000 1.240 154 P CA -0.452 62.630 63.100 -0.032 0.000 0.798 154 P CB 1.046 32.745 31.700 -0.001 0.000 0.979 155 V N 4.590 124.493 119.914 -0.020 0.000 2.350 155 V HA 0.233 4.354 4.120 0.001 0.000 0.276 155 V C -2.089 174.010 176.094 0.008 0.000 1.028 155 V CA -1.939 60.360 62.300 -0.002 0.000 0.860 155 V CB 0.921 32.746 31.823 0.003 0.000 0.990 155 V HN 0.503 nan 8.190 nan 0.000 0.453 156 P HA 0.215 nan 4.420 nan 0.000 0.265 156 P C 0.192 177.502 177.300 0.017 0.000 1.222 156 P CA 0.064 63.173 63.100 0.016 0.000 0.767 156 P CB 0.121 31.829 31.700 0.014 0.000 0.801 157 K N 1.575 121.988 120.400 0.022 0.000 3.510 157 K HA -0.181 4.139 4.320 0.001 0.000 0.280 157 K C 0.636 177.253 176.600 0.028 0.000 1.307 157 K CA 0.748 57.049 56.287 0.023 0.000 0.955 157 K CB -1.484 31.027 32.500 0.018 0.000 1.363 157 K HN 0.504 nan 8.250 nan 0.000 0.492 158 Q N -0.305 119.515 119.800 0.033 0.000 2.246 158 Q HA 0.175 4.516 4.340 0.001 0.000 0.222 158 Q C 1.074 177.113 176.000 0.065 0.000 0.851 158 Q CA 0.476 56.305 55.803 0.043 0.000 0.945 158 Q CB 1.418 30.179 28.738 0.037 0.000 1.122 158 Q HN 0.451 nan 8.270 nan 0.000 0.508 159 G N 2.489 111.333 108.800 0.073 0.000 2.179 159 G HA2 -0.278 3.683 3.960 0.001 0.000 0.257 159 G HA3 -0.278 3.683 3.960 0.001 0.000 0.257 159 G C 0.211 175.226 174.900 0.192 0.000 1.010 159 G CA 0.902 46.078 45.100 0.127 0.000 0.736 159 G HN 0.494 nan 8.290 nan 0.000 0.513 160 I N -3.497 117.128 120.570 0.091 0.000 3.067 160 I HA 0.905 5.075 4.170 0.001 0.000 0.312 160 I C -0.489 175.544 176.117 -0.141 0.000 1.073 160 I CA -1.868 59.462 61.300 0.050 0.000 1.016 160 I CB 1.678 39.734 38.000 0.094 0.000 1.227 160 I HN -0.143 nan 8.210 nan 0.000 0.456 161 L N 2.622 123.732 121.223 -0.189 0.000 2.342 161 L HA 0.602 4.942 4.340 0.001 0.000 0.271 161 L C -0.327 176.611 176.870 0.114 0.000 1.008 161 L CA -0.681 54.083 54.840 -0.126 0.000 0.818 161 L CB 1.728 43.608 42.059 -0.299 0.000 1.296 161 L HN 0.608 nan 8.230 nan 0.000 0.427 162 K N 1.155 121.609 120.400 0.090 0.000 2.207 162 K HA 0.770 5.091 4.320 0.001 0.000 0.255 162 K C -0.222 176.476 176.600 0.162 0.000 0.941 162 K CA -0.643 55.704 56.287 0.101 0.000 0.825 162 K CB 2.300 34.814 32.500 0.024 0.000 1.119 162 K HN 0.757 nan 8.250 nan 0.000 0.430 163 G N 0.879 109.795 108.800 0.193 0.000 2.448 163 G HA2 0.371 4.332 3.960 0.001 0.000 0.324 163 G HA3 0.371 4.332 3.960 0.001 0.000 0.324 163 G C -1.370 173.572 174.900 0.070 0.000 1.203 163 G CA -0.210 45.022 45.100 0.220 0.000 0.954 163 G HN 0.509 nan 8.290 nan 0.000 0.480 164 D N 0.269 120.703 120.400 0.056 0.000 2.602 164 D HA 0.425 5.065 4.640 0.001 0.000 0.245 164 D C -1.468 174.837 176.300 0.009 0.000 1.325 164 D CA -0.390 53.615 54.000 0.009 0.000 0.952 164 D CB 1.828 42.622 40.800 -0.010 0.000 1.317 164 D HN 0.327 nan 8.370 nan 0.000 0.577 165 V N 2.943 122.832 119.914 -0.043 0.000 2.733 165 V HA 0.528 4.649 4.120 0.001 0.000 0.306 165 V C -0.964 174.993 176.094 -0.229 0.000 1.084 165 V CA -0.572 61.654 62.300 -0.123 0.000 0.905 165 V CB 2.065 33.781 31.823 -0.178 0.000 1.010 165 V HN 0.574 nan 8.190 nan 0.000 0.424 166 S N 8.242 123.831 115.700 -0.186 0.000 2.399 166 S HA 0.573 5.043 4.470 0.001 0.000 0.301 166 S C -0.257 174.158 174.600 -0.309 0.000 1.093 166 S CA -0.649 57.407 58.200 -0.239 0.000 1.077 166 S CB -0.004 63.126 63.200 -0.118 0.000 0.980 166 S HN 0.634 nan 8.310 nan 0.000 0.494 167 M N 4.402 123.710 119.600 -0.486 0.000 2.478 167 M HA 0.426 4.906 4.480 0.001 0.000 0.327 167 M C -1.386 174.783 176.300 -0.218 0.000 1.187 167 M CA -0.376 54.711 55.300 -0.356 0.000 1.022 167 M CB 1.316 33.442 32.600 -0.791 0.000 1.629 167 M HN 0.596 nan 8.290 nan 0.000 0.461 168 Y N 1.519 121.965 120.300 0.243 0.000 2.361 168 Y HA 0.454 5.004 4.550 0.001 0.000 0.337 168 Y C -0.586 175.431 175.900 0.196 0.000 0.965 168 Y CA -0.925 57.295 58.100 0.200 0.000 1.091 168 Y CB 1.573 40.092 38.460 0.098 0.000 1.182 168 Y HN 0.453 nan 8.280 nan 0.000 0.450 169 L N 5.047 126.315 121.223 0.075 0.000 2.260 169 L HA 0.457 4.798 4.340 0.001 0.000 0.289 169 L C -0.757 176.088 176.870 -0.041 0.000 1.057 169 L CA -0.443 54.203 54.840 -0.323 0.000 0.811 169 L CB 0.236 41.936 42.059 -0.599 0.000 1.184 169 L HN 0.570 nan 8.230 nan 0.000 0.429 170 L N 5.711 126.898 121.223 -0.060 0.000 2.426 170 L HA 0.265 4.605 4.340 0.001 0.000 0.271 170 L C -0.104 176.735 176.870 -0.051 0.000 1.169 170 L CA -0.162 54.671 54.840 -0.012 0.000 0.836 170 L CB 0.486 42.542 42.059 -0.005 0.000 1.112 170 L HN 0.484 nan 8.230 nan 0.000 0.465 171 L N 2.505 123.712 121.223 -0.027 0.000 2.344 171 L HA 0.289 4.630 4.340 0.001 0.000 0.272 171 L C 1.090 177.927 176.870 -0.055 0.000 1.035 171 L CA -0.784 54.023 54.840 -0.055 0.000 0.807 171 L CB 1.575 43.610 42.059 -0.039 0.000 1.237 171 L HN 0.551 nan 8.230 nan 0.000 0.442 172 K N 1.376 121.732 120.400 -0.073 0.000 2.077 172 K HA -0.236 4.084 4.320 0.001 0.000 0.213 172 K C 1.274 177.845 176.600 -0.047 0.000 1.051 172 K CA 2.248 58.496 56.287 -0.064 0.000 0.929 172 K CB -0.147 32.307 32.500 -0.075 0.000 0.715 172 K HN 0.803 nan 8.250 nan 0.000 0.451 173 D N -1.886 118.488 120.400 -0.043 0.000 2.378 173 D HA 0.039 4.679 4.640 0.001 0.000 0.227 173 D C 0.937 177.224 176.300 -0.022 0.000 1.012 173 D CA 0.832 54.813 54.000 -0.031 0.000 0.905 173 D CB -0.069 40.713 40.800 -0.029 0.000 0.895 173 D HN 0.315 nan 8.370 nan 0.000 0.532 174 G N -1.274 107.513 108.800 -0.021 0.000 2.157 174 G HA2 -0.154 3.806 3.960 0.001 0.000 0.248 174 G HA3 -0.154 3.806 3.960 0.001 0.000 0.248 174 G C 0.596 175.494 174.900 -0.004 0.000 0.979 174 G CA -0.009 45.082 45.100 -0.014 0.000 0.650 174 G HN 0.811 nan 8.290 nan 0.000 0.529 175 G N -0.413 108.388 108.800 0.003 0.000 2.547 175 G HA2 0.701 4.662 3.960 0.001 0.000 0.291 175 G HA3 0.701 4.662 3.960 0.001 0.000 0.291 175 G C 0.193 175.127 174.900 0.056 0.000 1.211 175 G CA -0.220 44.896 45.100 0.027 0.000 0.950 175 G HN 0.915 nan 8.290 nan 0.000 0.504 176 R N -1.353 119.211 120.500 0.107 0.000 2.740 176 R HA 0.546 4.887 4.340 0.001 0.000 0.282 176 R C -1.971 174.516 176.300 0.312 0.000 0.969 176 R CA -0.954 55.263 56.100 0.195 0.000 0.918 176 R CB 1.954 32.366 30.300 0.187 0.000 1.175 176 R HN 0.472 nan 8.270 nan 0.000 0.464 177 Y N 1.844 122.245 120.300 0.169 0.000 2.326 177 Y HA 0.381 4.931 4.550 0.000 0.000 0.329 177 Y C -0.771 175.235 175.900 0.177 0.000 0.973 177 Y CA -1.235 56.960 58.100 0.159 0.000 1.162 177 Y CB 1.513 40.032 38.460 0.098 0.000 1.147 177 Y HN 0.753 nan 8.280 nan 0.000 0.456 178 R N 4.938 125.345 120.500 -0.154 0.000 2.410 178 R HA 0.660 5.000 4.340 0.001 0.000 0.288 178 R C -1.476 174.595 176.300 -0.382 0.000 1.051 178 R CA -0.209 55.657 56.100 -0.391 0.000 1.021 178 R CB 0.676 30.763 30.300 -0.356 0.000 1.032 178 R HN 0.832 nan 8.270 nan 0.000 0.481 179 C N 3.850 122.945 119.300 -0.341 0.000 2.608 179 C HA 0.320 4.780 4.460 0.001 0.000 0.325 179 C C -1.134 173.697 174.990 -0.265 0.000 1.147 179 C CA -0.675 58.133 59.018 -0.350 0.000 1.359 179 C CB 1.633 29.144 27.740 -0.381 0.000 1.912 179 C HN 0.898 nan 8.230 nan 0.000 0.466 180 Q N 4.046 123.727 119.800 -0.199 0.000 2.322 180 Q HA 0.566 4.906 4.340 0.001 0.000 0.256 180 Q C -1.441 174.565 176.000 0.010 0.000 0.960 180 Q CA 0.032 55.758 55.803 -0.128 0.000 0.934 180 Q CB 0.287 28.956 28.738 -0.116 0.000 1.200 180 Q HN 0.581 nan 8.270 nan 0.000 0.435 181 F N 2.848 122.594 119.950 -0.341 0.000 2.410 181 F HA 0.414 4.941 4.527 0.000 0.000 0.349 181 F C 0.030 175.637 175.800 -0.321 0.000 1.117 181 F CA -0.907 56.828 58.000 -0.441 0.000 1.104 181 F CB 1.230 39.940 39.000 -0.482 0.000 1.122 181 F HN 0.476 nan 8.300 nan 0.000 0.483 182 D N 2.277 122.576 120.400 -0.169 0.000 2.593 182 D HA 0.350 4.990 4.640 0.001 0.000 0.251 182 D C -0.791 175.390 176.300 -0.199 0.000 1.140 182 D CA -0.199 53.720 54.000 -0.135 0.000 0.855 182 D CB 2.407 43.145 40.800 -0.103 0.000 1.267 182 D HN 0.356 nan 8.370 nan 0.000 0.532 183 T N 0.633 115.067 114.554 -0.200 0.000 2.876 183 T HA 0.447 4.797 4.350 0.001 0.000 0.289 183 T C -0.140 174.375 174.700 -0.309 0.000 1.014 183 T CA -0.627 61.263 62.100 -0.350 0.000 0.986 183 T CB 2.231 70.703 68.868 -0.660 0.000 1.021 183 T HN -0.001 nan 8.240 nan 0.000 0.458 184 V N 3.173 122.930 119.914 -0.262 0.000 2.409 184 V HA 0.443 4.564 4.120 0.001 0.000 0.291 184 V C -1.356 174.698 176.094 -0.067 0.000 1.020 184 V CA -0.905 61.333 62.300 -0.104 0.000 0.848 184 V CB 0.799 32.626 31.823 0.007 0.000 0.990 184 V HN 0.839 nan 8.190 nan 0.000 0.430 185 Y N 3.425 123.878 120.300 0.256 0.000 2.335 185 Y HA 0.610 5.160 4.550 0.001 0.000 0.338 185 Y C 0.246 176.374 175.900 0.379 0.000 0.977 185 Y CA -0.600 57.759 58.100 0.433 0.000 1.114 185 Y CB 1.702 40.414 38.460 0.422 0.000 1.182 185 Y HN 0.463 nan 8.280 nan 0.000 0.463 186 K N 2.735 123.527 120.400 0.653 0.000 2.640 186 K HA 0.711 5.032 4.320 0.001 0.000 0.245 186 K C -0.936 175.944 176.600 0.466 0.000 0.962 186 K CA -0.616 55.958 56.287 0.479 0.000 0.896 186 K CB 0.900 33.579 32.500 0.298 0.000 1.147 186 K HN 0.831 nan 8.250 nan 0.000 0.445 187 A N 3.722 126.761 122.820 0.365 0.000 2.540 187 A HA 0.048 4.368 4.320 0.001 0.000 0.239 187 A C 0.793 178.447 177.584 0.115 0.000 1.061 187 A CA 0.244 52.332 52.037 0.084 0.000 0.758 187 A CB 0.322 19.122 19.000 -0.333 0.000 0.991 187 A HN 0.974 nan 8.150 nan 0.000 0.502 188 K N 1.053 121.517 120.400 0.106 0.000 2.063 188 K HA -0.074 4.246 4.320 0.001 0.000 0.208 188 K C 0.547 177.166 176.600 0.031 0.000 1.048 188 K CA 1.673 58.000 56.287 0.067 0.000 0.928 188 K CB -0.098 32.433 32.500 0.052 0.000 0.713 188 K HN 0.653 nan 8.250 nan 0.000 0.442 189 S N 0.102 115.803 115.700 0.002 0.000 2.638 189 S HA 0.268 4.739 4.470 0.001 0.000 0.298 189 S C -0.470 174.117 174.600 -0.021 0.000 1.111 189 S CA -0.935 57.258 58.200 -0.011 0.000 1.027 189 S CB 2.274 65.458 63.200 -0.026 0.000 1.064 189 S HN -0.115 nan 8.310 nan 0.000 0.525 190 V N 4.697 124.605 119.914 -0.010 0.000 2.540 190 V HA 0.121 4.242 4.120 0.001 0.000 0.297 190 V C -1.505 174.572 176.094 -0.029 0.000 1.024 190 V CA -0.831 61.467 62.300 -0.004 0.000 1.105 190 V CB -0.598 31.227 31.823 0.004 0.000 0.938 190 V HN 0.706 nan 8.190 nan 0.000 0.482 191 P HA 0.236 nan 4.420 nan 0.000 0.277 191 P C 0.586 177.874 177.300 -0.020 0.000 1.240 191 P CA -0.448 62.616 63.100 -0.060 0.000 0.798 191 P CB 1.276 32.929 31.700 -0.078 0.000 0.979 192 S N 0.562 116.249 115.700 -0.023 0.000 2.470 192 S HA 0.057 4.528 4.470 0.001 0.000 0.225 192 S C 0.726 175.324 174.600 -0.004 0.000 1.006 192 S CA 0.484 58.679 58.200 -0.009 0.000 0.934 192 S CB -0.092 63.102 63.200 -0.009 0.000 0.778 192 S HN 0.389 nan 8.310 nan 0.000 0.517 193 K N 0.624 121.020 120.400 -0.007 0.000 2.426 193 K HA 0.523 4.843 4.320 0.001 0.000 0.251 193 K C -1.225 175.388 176.600 0.022 0.000 0.941 193 K CA -0.518 55.767 56.287 -0.003 0.000 0.808 193 K CB 1.861 34.347 32.500 -0.024 0.000 1.265 193 K HN 0.145 nan 8.250 nan 0.000 0.432 194 M N 2.652 122.268 119.600 0.027 0.000 2.465 194 M HA 0.404 4.884 4.480 0.001 0.000 0.316 194 M C -2.333 173.973 176.300 0.011 0.000 1.121 194 M CA -2.471 52.856 55.300 0.045 0.000 0.934 194 M CB 1.259 33.883 32.600 0.039 0.000 1.692 194 M HN 0.326 nan 8.290 nan 0.000 0.444 195 P HA 0.280 nan 4.420 nan 0.000 0.274 195 P C -0.657 176.667 177.300 0.040 0.000 1.237 195 P CA -0.199 62.904 63.100 0.006 0.000 0.793 195 P CB 0.923 32.650 31.700 0.045 0.000 0.977 196 E N 0.683 120.895 120.200 0.020 0.000 2.369 196 E HA 0.122 4.472 4.350 0.001 0.000 0.255 196 E C -0.011 176.658 176.600 0.114 0.000 1.172 196 E CA -0.506 55.908 56.400 0.024 0.000 0.932 196 E CB 0.356 30.003 29.700 -0.090 0.000 1.040 196 E HN 0.488 nan 8.360 nan 0.000 0.454 197 W N 3.451 124.766 121.300 0.025 0.000 2.170 197 W HA 0.103 4.763 4.660 0.001 0.000 0.342 197 W C -0.493 176.009 176.519 -0.029 0.000 1.294 197 W CA -0.125 57.186 57.345 -0.057 0.000 1.246 197 W CB 0.012 29.390 29.460 -0.137 0.000 1.156 197 W HN 0.623 nan 8.180 nan 0.000 0.572 198 H N 0.561 119.602 119.070 -0.048 0.000 2.918 198 H HA 0.545 5.101 4.556 0.001 0.000 0.303 198 H C -1.920 173.342 175.328 -0.110 0.000 1.380 198 H CA -1.331 54.523 56.048 -0.323 0.000 1.134 198 H CB 0.657 30.307 29.762 -0.186 0.000 1.842 198 H HN 0.442 nan 8.280 nan 0.000 0.533 199 F N -0.049 120.031 119.950 0.217 0.000 2.483 199 F HA 0.613 5.141 4.527 0.000 0.000 0.329 199 F C 0.340 176.216 175.800 0.126 0.000 1.064 199 F CA -0.973 57.131 58.000 0.174 0.000 0.986 199 F CB 1.917 41.045 39.000 0.213 0.000 1.218 199 F HN 0.203 nan 8.300 nan 0.000 0.484 200 I N 1.811 122.537 120.570 0.259 0.000 2.468 200 I HA 0.232 4.403 4.170 0.001 0.000 0.285 200 I C -0.937 175.126 176.117 -0.090 0.000 1.039 200 I CA -0.667 60.623 61.300 -0.016 0.000 1.074 200 I CB 1.803 39.700 38.000 -0.172 0.000 1.228 200 I HN 0.507 nan 8.210 nan 0.000 0.436 201 Q N 5.486 125.255 119.800 -0.053 0.000 2.243 201 Q HA 0.450 4.790 4.340 0.001 0.000 0.252 201 Q C -0.953 174.912 176.000 -0.226 0.000 0.909 201 Q CA -0.470 55.313 55.803 -0.034 0.000 0.922 201 Q CB 1.828 30.620 28.738 0.091 0.000 1.215 201 Q HN 0.538 nan 8.270 nan 0.000 0.427 202 H N 1.345 120.424 119.070 0.015 0.000 2.679 202 H HA 0.463 5.019 4.556 0.001 0.000 0.367 202 H C -0.747 174.602 175.328 0.036 0.000 1.162 202 H CA -0.770 55.287 56.048 0.014 0.000 1.181 202 H CB 2.271 32.038 29.762 0.009 0.000 1.693 202 H HN 0.315 nan 8.280 nan 0.000 0.538 203 K N 2.449 122.967 120.400 0.196 0.000 2.507 203 K HA 0.284 4.605 4.320 0.001 0.000 0.251 203 K C -1.868 174.848 176.600 0.193 0.000 0.943 203 K CA -0.831 55.563 56.287 0.179 0.000 0.794 203 K CB 2.013 34.606 32.500 0.155 0.000 1.188 203 K HN 0.377 nan 8.250 nan 0.000 0.428 204 L N 5.643 126.982 121.223 0.192 0.000 2.381 204 L HA 0.563 4.904 4.340 0.001 0.000 0.274 204 L C -2.027 174.968 176.870 0.208 0.000 0.988 204 L CA -0.438 54.519 54.840 0.195 0.000 0.824 204 L CB 1.461 43.630 42.059 0.185 0.000 1.263 204 L HN 0.622 nan 8.230 nan 0.000 0.410 205 L N 4.756 126.082 121.223 0.173 0.000 2.401 205 L HA 0.662 5.002 4.340 0.001 0.000 0.266 205 L C -0.480 176.477 176.870 0.145 0.000 0.991 205 L CA -0.741 54.188 54.840 0.147 0.000 0.818 205 L CB 2.179 44.304 42.059 0.111 0.000 1.321 205 L HN 0.637 nan 8.230 nan 0.000 0.413 206 R N 2.102 122.677 120.500 0.126 0.000 2.445 206 R HA 0.509 4.849 4.340 0.001 0.000 0.308 206 R C -1.192 175.158 176.300 0.084 0.000 0.961 206 R CA -0.499 55.677 56.100 0.127 0.000 0.862 206 R CB 1.565 31.906 30.300 0.068 0.000 1.144 206 R HN 0.648 nan 8.270 nan 0.000 0.447 207 E N 2.586 122.855 120.200 0.115 0.000 2.218 207 E HA 0.080 4.430 4.350 0.001 0.000 0.263 207 E C -1.442 175.228 176.600 0.117 0.000 0.879 207 E CA -0.850 55.599 56.400 0.081 0.000 0.762 207 E CB 2.062 31.801 29.700 0.066 0.000 1.166 207 E HN 0.517 nan 8.360 nan 0.000 0.415 208 D N 1.738 122.178 120.400 0.067 0.000 2.455 208 D HA -0.004 4.636 4.640 0.001 0.000 0.241 208 D C 0.136 176.485 176.300 0.081 0.000 1.138 208 D CA 0.394 54.443 54.000 0.082 0.000 0.877 208 D CB 0.611 41.414 40.800 0.005 0.000 1.187 208 D HN 0.255 nan 8.370 nan 0.000 0.451 209 R N 2.114 122.678 120.500 0.106 0.000 2.592 209 R HA 0.171 4.511 4.340 0.001 0.000 0.439 209 R C -0.257 176.070 176.300 0.046 0.000 0.995 209 R CA -0.431 55.704 56.100 0.059 0.000 1.141 209 R CB -0.002 30.324 30.300 0.044 0.000 1.495 209 R HN 0.272 nan 8.270 nan 0.000 0.579 210 S N 2.325 118.057 115.700 0.054 0.000 2.568 210 S HA 0.062 4.533 4.470 0.001 0.000 0.282 210 S C 0.395 175.004 174.600 0.014 0.000 1.338 210 S CA 0.167 58.389 58.200 0.037 0.000 1.045 210 S CB 0.730 63.946 63.200 0.028 0.000 0.873 210 S HN 0.338 nan 8.310 nan 0.000 0.516 211 D N 0.622 121.027 120.400 0.009 0.000 2.784 211 D HA 0.589 5.230 4.640 0.001 0.000 0.256 211 D C 0.752 177.051 176.300 -0.001 0.000 1.129 211 D CA -0.507 53.494 54.000 0.002 0.000 1.102 211 D CB -0.076 40.725 40.800 0.002 0.000 1.330 211 D HN 0.357 nan 8.370 nan 0.000 0.626 212 A N -1.092 121.727 122.820 -0.002 0.000 2.119 212 A HA -0.058 4.262 4.320 0.001 0.000 0.217 212 A C 1.818 179.401 177.584 -0.001 0.000 1.153 212 A CA 1.656 53.692 52.037 -0.003 0.000 0.692 212 A CB -0.659 18.340 19.000 -0.003 0.000 0.799 212 A HN 0.519 nan 8.150 nan 0.000 0.458 213 K N -1.564 118.836 120.400 0.001 0.000 2.367 213 K HA 0.108 4.429 4.320 0.001 0.000 0.198 213 K C -0.397 176.206 176.600 0.005 0.000 1.132 213 K CA 0.072 56.361 56.287 0.003 0.000 0.941 213 K CB 0.318 32.820 32.500 0.003 0.000 1.052 213 K HN 0.376 nan 8.250 nan 0.000 0.507 214 N N 1.119 119.822 118.700 0.005 0.000 2.284 214 N HA 0.056 4.796 4.740 0.001 0.000 0.289 214 N C -1.678 173.843 175.510 0.018 0.000 1.179 214 N CA -0.507 52.548 53.050 0.009 0.000 0.774 214 N CB 2.177 40.664 38.487 0.001 0.000 1.548 214 N HN 0.127 nan 8.380 nan 0.000 0.473 215 Q N 1.542 121.363 119.800 0.034 0.000 2.288 215 Q HA 0.279 4.619 4.340 0.001 0.000 0.258 215 Q C -1.129 174.943 176.000 0.121 0.000 0.957 215 Q CA 0.184 56.034 55.803 0.078 0.000 0.919 215 Q CB 0.617 29.400 28.738 0.076 0.000 1.185 215 Q HN 0.366 nan 8.270 nan 0.000 0.408 216 K N 3.770 124.272 120.400 0.171 0.000 2.551 216 K HA 0.536 4.856 4.320 0.001 0.000 0.269 216 K C -1.762 174.993 176.600 0.258 0.000 0.949 216 K CA -0.724 55.606 56.287 0.072 0.000 0.849 216 K CB 1.730 34.221 32.500 -0.015 0.000 1.411 216 K HN 0.752 nan 8.250 nan 0.000 0.432 217 W N 0.407 121.669 121.300 -0.064 0.000 3.059 217 W HA 0.392 5.053 4.660 0.001 0.000 0.329 217 W C -1.829 174.657 176.519 -0.055 0.000 1.246 217 W CA -0.822 56.487 57.345 -0.060 0.000 1.190 217 W CB 0.809 30.227 29.460 -0.070 0.000 1.423 217 W HN 0.490 nan 8.180 nan 0.000 0.571 218 Q N 1.957 121.841 119.800 0.140 0.000 2.309 218 Q HA 0.733 5.074 4.340 0.001 0.000 0.264 218 Q C -1.508 174.574 176.000 0.136 0.000 1.008 218 Q CA -0.775 55.049 55.803 0.035 0.000 0.853 218 Q CB 1.722 30.480 28.738 0.034 0.000 1.314 218 Q HN 0.719 nan 8.270 nan 0.000 0.448 219 L N 1.777 123.029 121.223 0.048 0.000 2.354 219 L HA 0.620 4.960 4.340 0.001 0.000 0.269 219 L C -0.345 176.547 176.870 0.037 0.000 1.005 219 L CA -0.775 54.121 54.840 0.093 0.000 0.819 219 L CB 2.415 44.538 42.059 0.106 0.000 1.311 219 L HN 0.581 nan 8.230 nan 0.000 0.423 220 T N 1.429 116.026 114.554 0.072 0.000 2.861 220 T HA 0.414 4.764 4.350 0.001 0.000 0.287 220 T C -1.259 173.501 174.700 0.100 0.000 1.003 220 T CA -0.401 61.737 62.100 0.064 0.000 0.977 220 T CB 1.658 70.567 68.868 0.069 0.000 0.996 220 T HN 0.692 nan 8.240 nan 0.000 0.448 221 E N 2.137 122.399 120.200 0.104 0.000 2.317 221 E HA 0.340 4.690 4.350 0.001 0.000 0.270 221 E C -1.685 175.051 176.600 0.226 0.000 0.885 221 E CA -0.721 55.776 56.400 0.162 0.000 0.760 221 E CB 1.662 31.456 29.700 0.155 0.000 1.227 221 E HN 0.791 nan 8.360 nan 0.000 0.434 222 H N 1.531 120.670 119.070 0.116 0.000 2.689 222 H HA 0.703 5.260 4.556 0.001 0.000 0.346 222 H C -1.820 173.557 175.328 0.082 0.000 1.037 222 H CA -0.683 55.426 56.048 0.102 0.000 1.234 222 H CB 1.618 31.432 29.762 0.087 0.000 1.572 222 H HN 0.522 nan 8.280 nan 0.000 0.524 223 A N 5.947 128.803 122.820 0.059 0.000 2.449 223 A HA 0.642 4.963 4.320 0.001 0.000 0.302 223 A C -1.389 176.049 177.584 -0.243 0.000 1.048 223 A CA -0.603 51.333 52.037 -0.168 0.000 0.708 223 A CB 1.264 20.191 19.000 -0.122 0.000 1.274 223 A HN 0.643 nan 8.150 nan 0.000 0.410 224 I N 1.185 121.540 120.570 -0.360 0.000 2.656 224 I HA 0.564 4.735 4.170 0.001 0.000 0.292 224 I C 0.329 176.066 176.117 -0.633 0.000 1.144 224 I CA -0.737 60.268 61.300 -0.492 0.000 1.038 224 I CB 2.220 39.890 38.000 -0.551 0.000 1.244 224 I HN 0.766 nan 8.210 nan 0.000 0.420 225 A N 5.818 128.166 122.820 -0.786 0.000 2.327 225 A HA 0.857 5.177 4.320 0.001 0.000 0.283 225 A C -1.144 175.994 177.584 -0.743 0.000 1.127 225 A CA 0.098 51.713 52.037 -0.703 0.000 0.810 225 A CB 0.252 18.518 19.000 -1.222 0.000 1.066 225 A HN 0.550 nan 8.150 nan 0.000 0.492 226 F N 1.969 121.891 119.950 -0.047 0.000 2.601 226 F HA 0.531 5.058 4.527 0.000 0.000 0.309 226 F C -2.120 173.711 175.800 0.051 0.000 1.089 226 F CA -1.778 56.228 58.000 0.010 0.000 0.940 226 F CB 2.581 41.622 39.000 0.067 0.000 1.273 226 F HN 0.402 nan 8.300 nan 0.000 0.450 227 P HA 0.068 nan 4.420 nan 0.000 0.279 227 P C -0.336 177.029 177.300 0.109 0.000 1.282 227 P CA -0.375 62.711 63.100 -0.023 0.000 0.788 227 P CB 0.935 32.597 31.700 -0.063 0.000 1.139 228 S N -0.649 115.013 115.700 -0.064 0.000 2.563 228 S HA 0.106 4.576 4.470 0.001 0.000 0.294 228 S C 1.547 176.243 174.600 0.160 0.000 1.279 228 S CA 0.087 58.423 58.200 0.225 0.000 1.069 228 S CB -0.569 62.723 63.200 0.153 0.000 0.828 228 S HN 0.485 nan 8.310 nan 0.000 0.497 229 A N 4.758 127.680 122.820 0.169 0.000 2.209 229 A HA 0.155 4.475 4.320 0.001 0.000 0.212 229 A C 1.399 179.018 177.584 0.059 0.000 1.158 229 A CA 0.733 52.811 52.037 0.068 0.000 0.742 229 A CB -0.379 18.622 19.000 0.002 0.000 0.790 229 A HN 0.843 nan 8.150 nan 0.000 0.472 230 L N -1.493 119.783 121.223 0.088 0.000 2.700 230 L HA 0.571 4.911 4.340 0.001 0.000 0.234 230 L C 0.577 177.483 176.870 0.059 0.000 1.156 230 L CA 0.578 55.460 54.840 0.070 0.000 0.946 230 L CB -0.327 41.785 42.059 0.087 0.000 1.216 230 L HN 0.457 nan 8.230 nan 0.000 0.493 231 A N 0.000 122.848 122.820 0.046 0.000 2.254 231 A HA 0.000 4.320 4.320 0.001 0.000 0.244 231 A CA 0.000 52.048 52.037 0.018 0.000 0.836 231 A CB 0.000 19.013 19.000 0.022 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486