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 2h1a_1_A DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWAEPCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPG 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.610 174.600 0.017 0.000 1.055 40 S CA 0.000 58.210 58.200 0.016 0.000 1.107 40 S CB 0.000 63.211 63.200 0.019 0.000 0.593 41 D N 2.107 122.507 120.400 -0.000 0.000 2.488 41 D HA 0.410 5.049 4.640 -0.003 0.000 0.238 41 D C 0.556 176.844 176.300 -0.019 0.000 1.138 41 D CA 0.498 54.495 54.000 -0.004 0.000 0.873 41 D CB 0.958 41.748 40.800 -0.017 0.000 1.183 41 D HN 0.914 nan 8.370 nan 0.000 0.458 42 A N 3.796 126.623 122.820 0.011 0.000 2.362 42 A HA 0.418 4.736 4.320 -0.003 0.000 0.276 42 A C -2.113 175.446 177.584 -0.042 0.000 1.153 42 A CA -1.220 50.832 52.037 0.025 0.000 0.813 42 A CB 0.076 19.172 19.000 0.160 0.000 1.081 42 A HN 0.278 nan 8.150 nan 0.000 0.507 43 P HA 0.036 nan 4.420 nan 0.000 0.264 43 P C -0.208 177.146 177.300 0.090 0.000 1.193 43 P CA 0.092 63.083 63.100 -0.183 0.000 0.763 43 P CB 0.400 31.837 31.700 -0.439 0.000 0.810 44 N N 2.335 121.074 118.700 0.065 0.000 2.483 44 N HA 0.572 5.310 4.740 -0.003 0.000 0.269 44 N C -0.964 174.653 175.510 0.178 0.000 1.209 44 N CA -0.205 52.870 53.050 0.041 0.000 0.969 44 N CB 0.195 38.668 38.487 -0.023 0.000 1.173 44 N HN 0.313 nan 8.380 nan 0.000 0.475 45 F N -1.013 118.982 119.950 0.074 0.000 2.713 45 F HA 0.649 5.176 4.527 -0.001 0.000 0.311 45 F C -1.859 173.969 175.800 0.045 0.000 1.141 45 F CA -1.159 56.882 58.000 0.068 0.000 0.939 45 F CB 0.692 39.755 39.000 0.105 0.000 1.325 45 F HN 0.084 nan 8.300 nan 0.000 0.453 46 V N 2.947 123.042 119.914 0.302 0.000 2.525 46 V HA 0.685 4.803 4.120 -0.003 0.000 0.299 46 V C -0.592 175.672 176.094 0.284 0.000 1.034 46 V CA -0.509 61.907 62.300 0.195 0.000 0.863 46 V CB 1.314 33.192 31.823 0.091 0.000 0.999 46 V HN 0.831 nan 8.190 nan 0.000 0.423 47 L N 2.724 124.129 121.223 0.304 0.000 2.303 47 L HA 0.649 4.988 4.340 -0.003 0.000 0.256 47 L C -0.221 176.731 176.870 0.138 0.000 1.034 47 L CA -0.779 54.175 54.840 0.190 0.000 0.832 47 L CB 2.861 45.014 42.059 0.156 0.000 1.403 47 L HN 0.538 nan 8.230 nan 0.000 0.419 48 E N 0.494 120.750 120.200 0.094 0.000 2.266 48 E HA 0.173 4.521 4.350 -0.003 0.000 0.277 48 E C -1.201 175.450 176.600 0.085 0.000 1.018 48 E CA -0.699 55.749 56.400 0.080 0.000 0.840 48 E CB 1.369 31.105 29.700 0.060 0.000 1.082 48 E HN 0.502 nan 8.360 nan 0.000 0.395 49 D N 0.409 120.860 120.400 0.086 0.000 2.393 49 D HA -0.080 4.558 4.640 -0.003 0.000 0.246 49 D C 0.948 177.298 176.300 0.084 0.000 1.275 49 D CA -0.211 53.843 54.000 0.091 0.000 0.979 49 D CB 0.258 41.113 40.800 0.090 0.000 1.101 49 D HN 0.406 nan 8.370 nan 0.000 0.505 50 T N -3.159 111.453 114.554 0.096 0.000 3.163 50 T HA -0.014 4.334 4.350 -0.003 0.000 0.260 50 T C 0.567 175.315 174.700 0.080 0.000 1.156 50 T CA 0.110 62.270 62.100 0.099 0.000 1.072 50 T CB -0.455 68.494 68.868 0.134 0.000 0.937 50 T HN 0.337 nan 8.240 nan 0.000 0.528 51 N N 0.734 119.474 118.700 0.067 0.000 2.203 51 N HA 0.276 5.014 4.740 -0.003 0.000 0.207 51 N C 1.450 176.987 175.510 0.044 0.000 1.130 51 N CA 0.616 53.697 53.050 0.053 0.000 0.861 51 N CB 0.826 39.343 38.487 0.050 0.000 1.005 51 N HN 0.634 nan 8.380 nan 0.000 0.507 52 G N 0.824 109.652 108.800 0.047 0.000 2.176 52 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.232 52 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.232 52 G C 0.147 175.072 174.900 0.042 0.000 0.986 52 G CA -0.192 44.932 45.100 0.040 0.000 0.643 52 G HN 0.314 nan 8.290 nan 0.000 0.522 53 K N 1.110 121.538 120.400 0.047 0.000 2.297 53 K HA 0.357 4.676 4.320 -0.003 0.000 0.286 53 K C 0.859 177.491 176.600 0.053 0.000 1.053 53 K CA -0.766 55.548 56.287 0.046 0.000 0.940 53 K CB 0.412 32.940 32.500 0.046 0.000 1.019 53 K HN 0.318 nan 8.250 nan 0.000 0.475 54 R N 5.593 126.120 120.500 0.046 0.000 2.449 54 R HA 0.089 4.427 4.340 -0.003 0.000 0.296 54 R C -0.760 175.569 176.300 0.048 0.000 1.047 54 R CA 0.225 56.354 56.100 0.049 0.000 1.018 54 R CB 0.177 30.500 30.300 0.037 0.000 0.962 54 R HN 0.560 nan 8.270 nan 0.000 0.428 55 I N 3.848 124.457 120.570 0.064 0.000 2.418 55 I HA 0.214 4.382 4.170 -0.003 0.000 0.287 55 I C -0.417 175.694 176.117 -0.010 0.000 1.008 55 I CA -0.646 60.679 61.300 0.041 0.000 1.104 55 I CB 2.024 40.073 38.000 0.081 0.000 1.264 55 I HN 0.652 nan 8.210 nan 0.000 0.438 56 E N 4.806 124.957 120.200 -0.083 0.000 2.158 56 E HA 0.208 4.556 4.350 -0.003 0.000 0.271 56 E C 0.346 176.770 176.600 -0.293 0.000 0.911 56 E CA -0.644 55.642 56.400 -0.189 0.000 0.767 56 E CB 1.882 31.518 29.700 -0.107 0.000 1.120 56 E HN 0.571 nan 8.360 nan 0.000 0.405 57 L N 4.145 125.025 121.223 -0.571 0.000 2.012 57 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 57 L C 2.071 178.803 176.870 -0.230 0.000 1.073 57 L CA 2.688 57.219 54.840 -0.515 0.000 0.748 57 L CB -0.612 40.988 42.059 -0.765 0.000 0.891 57 L HN 0.730 nan 8.230 nan 0.000 0.431 58 S N -1.771 113.819 115.700 -0.183 0.000 2.419 58 S HA -0.173 4.295 4.470 -0.003 0.000 0.233 58 S C 1.596 176.155 174.600 -0.069 0.000 1.016 58 S CA 1.088 59.231 58.200 -0.096 0.000 0.974 58 S CB -0.808 62.348 63.200 -0.074 0.000 0.786 58 S HN 0.508 nan 8.310 nan 0.000 0.492 59 D N 1.527 121.881 120.400 -0.076 0.000 2.350 59 D HA 0.077 4.716 4.640 -0.003 0.000 0.216 59 D C 1.289 177.569 176.300 -0.032 0.000 0.968 59 D CA 0.569 54.541 54.000 -0.046 0.000 0.894 59 D CB -0.231 40.544 40.800 -0.041 0.000 0.909 59 D HN 0.458 nan 8.370 nan 0.000 0.520 60 L N -0.083 121.116 121.223 -0.041 0.000 2.607 60 L HA 0.105 4.444 4.340 -0.003 0.000 0.228 60 L C 0.849 177.715 176.870 -0.006 0.000 1.123 60 L CA -0.134 54.696 54.840 -0.016 0.000 0.890 60 L CB 0.127 42.177 42.059 -0.015 0.000 1.103 60 L HN -0.247 nan 8.230 nan 0.000 0.468 61 K N 0.538 120.930 120.400 -0.013 0.000 2.527 61 K HA 0.123 4.441 4.320 -0.003 0.000 0.278 61 K C 1.197 177.799 176.600 0.004 0.000 0.981 61 K CA 1.023 57.309 56.287 -0.003 0.000 1.009 61 K CB 0.399 32.895 32.500 -0.007 0.000 0.895 61 K HN 0.251 nan 8.250 nan 0.000 0.493 62 G N 2.259 111.065 108.800 0.009 0.000 2.284 62 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.230 62 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.230 62 G C -0.131 174.780 174.900 0.018 0.000 1.021 62 G CA -0.030 45.078 45.100 0.012 0.000 0.619 62 G HN 0.519 nan 8.290 nan 0.000 0.510 63 K N 0.558 120.971 120.400 0.023 0.000 2.208 63 K HA 0.590 4.908 4.320 -0.003 0.000 0.247 63 K C 0.594 177.217 176.600 0.040 0.000 0.953 63 K CA -0.216 56.091 56.287 0.033 0.000 0.837 63 K CB 1.798 34.321 32.500 0.039 0.000 1.131 63 K HN 0.324 nan 8.250 nan 0.000 0.431 64 G N 0.511 109.340 108.800 0.048 0.000 2.467 64 G HA2 0.384 4.343 3.960 -0.003 0.000 0.257 64 G HA3 0.384 4.343 3.960 -0.003 0.000 0.257 64 G C -0.791 174.152 174.900 0.072 0.000 1.227 64 G CA -0.386 44.746 45.100 0.054 0.000 0.835 64 G HN 0.286 nan 8.290 nan 0.000 0.556 65 V N 2.409 122.370 119.914 0.078 0.000 2.407 65 V HA 0.302 4.421 4.120 -0.003 0.000 0.291 65 V C -0.893 175.274 176.094 0.122 0.000 1.018 65 V CA -0.713 61.644 62.300 0.095 0.000 0.842 65 V CB 1.448 33.312 31.823 0.068 0.000 0.996 65 V HN 0.662 nan 8.190 nan 0.000 0.426 66 F N 6.613 126.543 119.950 -0.035 0.000 2.334 66 F HA 0.592 5.117 4.527 -0.003 0.000 0.365 66 F C -0.339 175.424 175.800 -0.061 0.000 1.124 66 F CA -0.593 57.370 58.000 -0.062 0.000 1.166 66 F CB 0.936 39.861 39.000 -0.124 0.000 1.355 66 F HN 0.440 nan 8.300 nan 0.000 0.532 67 L N 7.761 128.907 121.223 -0.128 0.000 2.264 67 L HA 0.368 4.706 4.340 -0.003 0.000 0.287 67 L C -0.821 175.989 176.870 -0.100 0.000 1.039 67 L CA -0.011 54.784 54.840 -0.076 0.000 0.829 67 L CB 0.421 42.462 42.059 -0.030 0.000 1.211 67 L HN 0.595 nan 8.230 nan 0.000 0.427 68 N N 4.698 123.344 118.700 -0.089 0.000 2.424 68 N HA 0.296 5.034 4.740 -0.003 0.000 0.271 68 N C -1.456 174.093 175.510 0.065 0.000 0.985 68 N CA -0.475 52.602 53.050 0.045 0.000 0.921 68 N CB 0.710 39.287 38.487 0.149 0.000 1.149 68 N HN 0.343 nan 8.380 nan 0.000 0.492 69 F N 4.388 124.430 119.950 0.154 0.000 2.408 69 F HA 0.488 5.012 4.527 -0.005 0.000 0.344 69 F C 0.341 176.245 175.800 0.172 0.000 1.112 69 F CA -0.564 57.510 58.000 0.123 0.000 1.096 69 F CB 0.681 39.701 39.000 0.032 0.000 1.129 69 F HN 0.339 nan 8.300 nan 0.000 0.486 70 W N 1.889 123.197 121.300 0.013 0.000 3.118 70 W HA 0.819 5.477 4.660 -0.004 0.000 0.328 70 W C -1.295 174.947 176.519 -0.461 0.000 1.239 70 W CA -1.859 55.361 57.345 -0.208 0.000 1.176 70 W CB 1.456 30.820 29.460 -0.161 0.000 1.433 70 W HN 0.770 nan 8.180 nan 0.000 0.562 71 G N 0.048 108.378 108.800 -0.783 0.000 2.563 71 G HA2 0.424 4.382 3.960 -0.003 0.000 0.302 71 G HA3 0.424 4.382 3.960 -0.003 0.000 0.302 71 G C 0.504 174.709 174.900 -1.158 0.000 1.301 71 G CA -0.085 44.139 45.100 -1.461 0.000 0.965 71 G HN 0.754 nan 8.290 nan 0.000 0.480 72 T N -2.404 111.582 114.554 -0.947 0.000 2.977 72 T HA -0.152 4.196 4.350 -0.003 0.000 0.271 72 T C 1.632 176.196 174.700 -0.227 0.000 1.105 72 T CA 1.846 63.537 62.100 -0.681 0.000 1.116 72 T CB -0.329 68.431 68.868 -0.180 0.000 0.878 72 T HN 0.798 nan 8.240 nan 0.000 0.509 73 W N 1.597 122.837 121.300 -0.101 0.000 3.290 73 W HA 0.724 5.382 4.660 -0.003 0.000 0.287 73 W C 0.368 176.878 176.519 -0.015 0.000 1.288 73 W CA -0.982 56.351 57.345 -0.021 0.000 1.725 73 W CB -0.188 29.255 29.460 -0.028 0.000 1.103 73 W HN 0.272 nan 8.180 nan 0.000 0.670 74 A N 1.804 124.349 122.820 -0.459 0.000 2.269 74 A HA 0.331 4.649 4.320 -0.003 0.000 0.302 74 A C 1.161 178.685 177.584 -0.100 0.000 1.266 74 A CA -0.314 51.583 52.037 -0.234 0.000 0.894 74 A CB 0.539 19.317 19.000 -0.370 0.000 1.147 74 A HN 0.194 nan 8.150 nan 0.000 0.537 75 E N 2.721 122.923 120.200 0.003 0.000 2.085 75 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 75 E C -0.882 175.692 176.600 -0.043 0.000 0.994 75 E CA 2.276 58.679 56.400 0.005 0.000 0.801 75 E CB -0.802 28.922 29.700 0.040 0.000 0.743 75 E HN 0.587 nan 8.360 nan 0.000 0.453 76 P HA -0.106 nan 4.420 nan 0.000 0.217 76 P C 0.991 178.239 177.300 -0.087 0.000 1.150 76 P CA 1.108 64.187 63.100 -0.035 0.000 0.832 76 P CB -0.009 31.695 31.700 0.006 0.000 0.787 77 C N -0.228 118.984 119.300 -0.146 0.000 2.422 77 C HA -0.089 4.369 4.460 -0.003 0.000 0.279 77 C C 2.397 177.152 174.990 -0.393 0.000 1.305 77 C CA 0.702 59.551 59.018 -0.281 0.000 1.757 77 C CB -1.472 26.001 27.740 -0.445 0.000 1.962 77 C HN 0.296 nan 8.230 nan 0.000 0.499 78 K N 1.145 121.325 120.400 -0.367 0.000 2.097 78 K HA -0.144 4.174 4.320 -0.003 0.000 0.206 78 K C 2.008 178.320 176.600 -0.480 0.000 1.049 78 K CA 1.323 57.170 56.287 -0.734 0.000 0.933 78 K CB -0.104 32.155 32.500 -0.400 0.000 0.717 78 K HN 0.528 nan 8.250 nan 0.000 0.442 79 K N 0.788 121.019 120.400 -0.283 0.000 2.098 79 K HA -0.057 4.261 4.320 -0.003 0.000 0.203 79 K C 1.823 178.078 176.600 -0.575 0.000 1.051 79 K CA 1.079 57.175 56.287 -0.319 0.000 0.957 79 K CB 0.202 32.601 32.500 -0.169 0.000 0.738 79 K HN 0.137 nan 8.250 nan 0.000 0.447 80 E N -0.317 119.702 120.200 -0.301 0.000 2.250 80 E HA -0.028 4.321 4.350 -0.003 0.000 0.192 80 E C 1.479 178.112 176.600 0.055 0.000 0.986 80 E CA 0.219 56.529 56.400 -0.150 0.000 0.849 80 E CB 0.077 29.836 29.700 0.098 0.000 0.797 80 E HN 0.090 nan 8.360 nan 0.000 0.482 81 F N 1.294 121.135 119.950 -0.182 0.000 2.065 81 F HA -0.112 4.413 4.527 -0.003 0.000 0.298 81 F C -0.695 175.132 175.800 0.045 0.000 1.112 81 F CA 0.693 58.673 58.000 -0.034 0.000 1.212 81 F CB -1.697 37.255 39.000 -0.081 0.000 0.975 81 F HN 0.049 nan 8.300 nan 0.000 0.476 82 P HA -0.189 nan 4.420 nan 0.000 0.219 82 P C 1.426 178.854 177.300 0.214 0.000 1.146 82 P CA 1.520 64.690 63.100 0.117 0.000 0.808 82 P CB -0.250 31.480 31.700 0.051 0.000 0.779 83 Y N -1.468 118.888 120.300 0.093 0.000 2.220 83 Y HA 0.004 4.553 4.550 -0.003 0.000 0.291 83 Y C 2.427 178.328 175.900 0.003 0.000 1.129 83 Y CA 0.414 58.545 58.100 0.052 0.000 1.161 83 Y CB -1.535 36.953 38.460 0.047 0.000 0.997 83 Y HN -0.051 nan 8.280 nan 0.000 0.522 84 M N -0.567 119.087 119.600 0.090 0.000 2.117 84 M HA -0.160 4.319 4.480 -0.003 0.000 0.262 84 M C 2.456 178.708 176.300 -0.080 0.000 1.065 84 M CA 1.730 56.899 55.300 -0.218 0.000 1.114 84 M CB -0.416 31.831 32.600 -0.589 0.000 1.361 84 M HN 0.231 nan 8.290 nan 0.000 0.408 85 A N 0.318 123.253 122.820 0.191 0.000 1.902 85 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 85 A C 1.871 179.602 177.584 0.246 0.000 1.181 85 A CA 2.231 54.463 52.037 0.326 0.000 0.623 85 A CB -0.889 18.258 19.000 0.244 0.000 0.818 85 A HN 0.509 nan 8.150 nan 0.000 0.443 86 N N -0.870 117.947 118.700 0.194 0.000 2.216 86 N HA -0.126 4.613 4.740 -0.003 0.000 0.183 86 N C 1.863 177.475 175.510 0.170 0.000 1.017 86 N CA 1.296 54.443 53.050 0.162 0.000 0.861 86 N CB -0.171 38.403 38.487 0.145 0.000 0.986 86 N HN 0.314 nan 8.380 nan 0.000 0.428 87 Q N -0.686 119.224 119.800 0.183 0.000 2.170 87 Q HA -0.128 4.210 4.340 -0.003 0.000 0.203 87 Q C 1.498 177.711 176.000 0.355 0.000 0.976 87 Q CA 0.914 56.879 55.803 0.269 0.000 0.858 87 Q CB -0.646 28.213 28.738 0.202 0.000 0.907 87 Q HN 0.543 nan 8.270 nan 0.000 0.433 88 Y N 1.842 122.200 120.300 0.096 0.000 2.256 88 Y HA -0.208 4.340 4.550 -0.004 0.000 0.288 88 Y C 1.893 177.851 175.900 0.097 0.000 1.155 88 Y CA 1.388 59.538 58.100 0.084 0.000 1.203 88 Y CB 0.039 38.534 38.460 0.059 0.000 0.980 88 Y HN 0.042 nan 8.280 nan 0.000 0.530 89 K N -1.472 118.997 120.400 0.115 0.000 2.152 89 K HA -0.273 4.045 4.320 -0.003 0.000 0.206 89 K C 1.884 178.462 176.600 -0.036 0.000 1.048 89 K CA 1.807 58.098 56.287 0.008 0.000 0.933 89 K CB -0.330 32.205 32.500 0.059 0.000 0.721 89 K HN 0.446 nan 8.250 nan 0.000 0.447 90 H N -0.847 118.154 119.070 -0.115 0.000 2.399 90 H HA 0.039 4.593 4.556 -0.003 0.000 0.300 90 H C 1.346 176.448 175.328 -0.376 0.000 1.048 90 H CA 1.277 57.161 56.048 -0.272 0.000 1.370 90 H CB 0.154 29.700 29.762 -0.360 0.000 1.428 90 H HN 0.041 nan 8.280 nan 0.000 0.534 91 F N 0.507 120.365 119.950 -0.153 0.000 2.569 91 F HA 0.167 4.692 4.527 -0.003 0.000 0.295 91 F C 2.414 178.070 175.800 -0.241 0.000 1.115 91 F CA 0.359 58.236 58.000 -0.206 0.000 1.450 91 F CB -0.026 38.927 39.000 -0.078 0.000 1.107 91 F HN 0.072 nan 8.300 nan 0.000 0.563 92 K N 0.628 120.877 120.400 -0.252 0.000 2.044 92 K HA -0.212 4.107 4.320 -0.003 0.000 0.210 92 K C 2.054 178.539 176.600 -0.193 0.000 1.049 92 K CA 1.959 58.018 56.287 -0.380 0.000 0.927 92 K CB -0.302 31.729 32.500 -0.783 0.000 0.713 92 K HN 0.321 nan 8.250 nan 0.000 0.443 93 S N -0.189 115.387 115.700 -0.206 0.000 2.603 93 S HA -0.003 4.465 4.470 -0.003 0.000 0.220 93 S C 1.228 175.750 174.600 -0.130 0.000 0.967 93 S CA 0.194 58.304 58.200 -0.150 0.000 0.920 93 S CB 0.226 63.334 63.200 -0.154 0.000 0.773 93 S HN 0.346 nan 8.310 nan 0.000 0.529 94 Q N 0.559 120.280 119.800 -0.131 0.000 2.319 94 Q HA 0.318 4.656 4.340 -0.003 0.000 0.202 94 Q C 0.906 176.909 176.000 0.005 0.000 0.896 94 Q CA 0.186 55.944 55.803 -0.075 0.000 0.942 94 Q CB 0.394 29.063 28.738 -0.115 0.000 1.083 94 Q HN 0.762 nan 8.270 nan 0.000 0.510 95 G N 0.620 109.424 108.800 0.007 0.000 2.142 95 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.225 95 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.225 95 G C -0.183 174.753 174.900 0.060 0.000 1.015 95 G CA -0.109 45.008 45.100 0.029 0.000 0.716 95 G HN 0.183 nan 8.290 nan 0.000 0.508 96 V N 0.095 120.062 119.914 0.088 0.000 2.417 96 V HA 0.696 4.814 4.120 -0.003 0.000 0.291 96 V C 0.153 176.341 176.094 0.155 0.000 1.024 96 V CA -0.844 61.516 62.300 0.100 0.000 0.861 96 V CB 1.809 33.669 31.823 0.062 0.000 0.985 96 V HN 0.393 nan 8.190 nan 0.000 0.436 97 E N 3.818 124.112 120.200 0.157 0.000 2.214 97 E HA 0.614 4.962 4.350 -0.003 0.000 0.274 97 E C -1.028 175.667 176.600 0.159 0.000 0.977 97 E CA -0.460 56.067 56.400 0.211 0.000 0.827 97 E CB 1.541 31.326 29.700 0.142 0.000 1.130 97 E HN 0.588 nan 8.360 nan 0.000 0.394 98 I N 3.434 124.048 120.570 0.075 0.000 2.359 98 I HA 0.310 4.479 4.170 -0.003 0.000 0.294 98 I C -0.793 175.308 176.117 -0.027 0.000 0.987 98 I CA -1.070 60.175 61.300 -0.093 0.000 1.225 98 I CB 1.630 39.274 38.000 -0.593 0.000 1.366 98 I HN 0.224 nan 8.210 nan 0.000 0.466 99 V N 6.009 125.937 119.914 0.024 0.000 2.349 99 V HA 0.452 4.571 4.120 -0.003 0.000 0.284 99 V C 0.260 176.364 176.094 0.017 0.000 1.014 99 V CA -0.617 61.715 62.300 0.053 0.000 0.826 99 V CB 1.331 33.223 31.823 0.115 0.000 1.009 99 V HN 0.817 nan 8.190 nan 0.000 0.431 100 A N 5.171 128.047 122.820 0.093 0.000 2.366 100 A HA 0.652 4.970 4.320 -0.003 0.000 0.322 100 A C -0.197 177.619 177.584 0.386 0.000 1.397 100 A CA -0.354 51.813 52.037 0.217 0.000 0.984 100 A CB 0.396 19.517 19.000 0.201 0.000 1.149 100 A HN 0.657 nan 8.150 nan 0.000 0.540 101 V N 4.995 124.944 119.914 0.058 0.000 2.356 101 V HA 0.066 4.184 4.120 -0.003 0.000 0.258 101 V C 0.807 176.737 176.094 -0.273 0.000 1.065 101 V CA -0.686 61.480 62.300 -0.224 0.000 0.935 101 V CB 0.258 31.571 31.823 -0.849 0.000 1.061 101 V HN 0.924 nan 8.190 nan 0.000 0.484 102 N N 3.965 122.430 118.700 -0.392 0.000 2.497 102 N HA 0.052 4.790 4.740 -0.003 0.000 0.268 102 N C 0.319 175.525 175.510 -0.506 0.000 1.171 102 N CA -0.387 52.073 53.050 -0.983 0.000 0.948 102 N CB 1.867 39.780 38.487 -0.957 0.000 1.069 102 N HN 0.567 nan 8.380 nan 0.000 0.460 103 V N 1.835 121.460 119.914 -0.483 0.000 1.984 103 V HA 0.389 4.508 4.120 -0.003 0.000 0.272 103 V C 1.256 177.286 176.094 -0.106 0.000 1.706 103 V CA 0.058 62.253 62.300 -0.175 0.000 1.644 103 V CB -0.597 31.189 31.823 -0.062 0.000 1.509 103 V HN 0.906 nan 8.190 nan 0.000 0.511 104 G N 1.439 110.168 108.800 -0.119 0.000 2.141 104 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.231 104 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.231 104 G C -0.077 174.798 174.900 -0.042 0.000 0.984 104 G CA 0.227 45.294 45.100 -0.055 0.000 0.660 104 G HN 0.704 nan 8.290 nan 0.000 0.525 105 E N 0.624 120.774 120.200 -0.083 0.000 2.280 105 E HA 0.573 4.921 4.350 -0.003 0.000 0.261 105 E C 0.992 177.575 176.600 -0.027 0.000 1.088 105 E CA -0.063 56.313 56.400 -0.040 0.000 0.915 105 E CB 0.859 30.524 29.700 -0.059 0.000 1.141 105 E HN 0.488 nan 8.360 nan 0.000 0.433 106 S N 0.470 116.175 115.700 0.008 0.000 2.579 106 S HA 0.035 4.503 4.470 -0.003 0.000 0.275 106 S C 0.892 175.517 174.600 0.042 0.000 1.345 106 S CA -0.437 57.777 58.200 0.024 0.000 1.031 106 S CB 0.954 64.175 63.200 0.036 0.000 0.892 106 S HN 0.473 nan 8.310 nan 0.000 0.529 107 K N 0.585 121.012 120.400 0.045 0.000 2.052 107 K HA -0.209 4.110 4.320 -0.003 0.000 0.215 107 K C 1.885 178.553 176.600 0.113 0.000 1.053 107 K CA 1.836 58.164 56.287 0.069 0.000 0.934 107 K CB -0.652 31.874 32.500 0.044 0.000 0.717 107 K HN 0.650 nan 8.250 nan 0.000 0.450 108 I N 1.152 121.777 120.570 0.093 0.000 2.226 108 I HA -0.235 3.934 4.170 -0.003 0.000 0.245 108 I C 2.155 178.382 176.117 0.183 0.000 1.100 108 I CA 1.425 62.802 61.300 0.129 0.000 1.374 108 I CB -0.362 37.688 38.000 0.082 0.000 1.057 108 I HN 0.159 nan 8.210 nan 0.000 0.413 109 A N -0.462 122.446 122.820 0.145 0.000 1.902 109 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 109 A C 2.364 180.085 177.584 0.228 0.000 1.181 109 A CA 2.021 54.157 52.037 0.165 0.000 0.623 109 A CB -1.199 17.870 19.000 0.115 0.000 0.818 109 A HN 0.325 nan 8.150 nan 0.000 0.443 110 V N -0.044 119.994 119.914 0.205 0.000 2.295 110 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 110 V C 2.561 178.883 176.094 0.379 0.000 1.049 110 V CA 2.131 64.620 62.300 0.315 0.000 1.024 110 V CB -1.006 30.943 31.823 0.210 0.000 0.648 110 V HN 0.830 nan 8.190 nan 0.000 0.447 111 H N 0.633 119.824 119.070 0.201 0.000 2.387 111 H HA -0.162 4.392 4.556 -0.003 0.000 0.299 111 H C 2.159 177.579 175.328 0.153 0.000 1.090 111 H CA 2.245 58.385 56.048 0.154 0.000 1.332 111 H CB -0.111 29.709 29.762 0.097 0.000 1.386 111 H HN 0.549 nan 8.280 nan 0.000 0.516 112 N N -0.579 118.219 118.700 0.164 0.000 2.142 112 N HA -0.141 4.597 4.740 -0.003 0.000 0.186 112 N C 1.857 177.426 175.510 0.098 0.000 1.023 112 N CA 0.993 54.093 53.050 0.083 0.000 0.852 112 N CB -0.204 38.380 38.487 0.163 0.000 0.998 112 N HN 0.162 nan 8.380 nan 0.000 0.424 113 F N 1.745 121.770 119.950 0.125 0.000 2.095 113 F HA -0.150 4.375 4.527 -0.003 0.000 0.298 113 F C 2.293 178.200 175.800 0.178 0.000 1.104 113 F CA 1.406 59.536 58.000 0.217 0.000 1.232 113 F CB -0.105 39.093 39.000 0.330 0.000 0.987 113 F HN -0.018 nan 8.300 nan 0.000 0.475 114 M N -0.285 119.467 119.600 0.254 0.000 2.108 114 M HA -0.270 4.208 4.480 -0.003 0.000 0.261 114 M C 2.275 178.506 176.300 -0.115 0.000 1.066 114 M CA 1.744 57.081 55.300 0.061 0.000 1.107 114 M CB -0.528 32.093 32.600 0.035 0.000 1.356 114 M HN 0.033 nan 8.290 nan 0.000 0.406 115 K N -0.153 120.129 120.400 -0.195 0.000 2.057 115 K HA -0.074 4.245 4.320 -0.003 0.000 0.206 115 K C 2.069 178.520 176.600 -0.248 0.000 1.050 115 K CA 1.475 57.618 56.287 -0.240 0.000 0.935 115 K CB -0.009 32.299 32.500 -0.320 0.000 0.715 115 K HN 0.223 nan 8.250 nan 0.000 0.439 116 S N -0.007 115.500 115.700 -0.322 0.000 2.402 116 S HA -0.113 4.355 4.470 -0.003 0.000 0.229 116 S C 1.204 175.359 174.600 -0.742 0.000 1.021 116 S CA 1.091 58.963 58.200 -0.546 0.000 0.974 116 S CB -0.152 62.617 63.200 -0.718 0.000 0.800 116 S HN 0.308 nan 8.310 nan 0.000 0.484 117 Y N 0.695 120.798 120.300 -0.328 0.000 2.524 117 Y HA 0.384 4.932 4.550 -0.003 0.000 0.266 117 Y C 1.520 177.323 175.900 -0.162 0.000 1.180 117 Y CA -0.341 57.593 58.100 -0.277 0.000 1.244 117 Y CB -0.073 38.138 38.460 -0.416 0.000 1.125 117 Y HN 0.270 nan 8.280 nan 0.000 0.524 118 G N 0.728 109.472 108.800 -0.094 0.000 2.225 118 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.264 118 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.264 118 G C -0.177 174.640 174.900 -0.137 0.000 1.060 118 G CA 0.119 45.166 45.100 -0.088 0.000 0.833 118 G HN 0.122 nan 8.290 nan 0.000 0.498 119 V N 1.032 120.795 119.914 -0.253 0.000 2.529 119 V HA 0.271 4.389 4.120 -0.003 0.000 0.292 119 V C 1.089 176.887 176.094 -0.494 0.000 1.028 119 V CA 0.658 62.591 62.300 -0.612 0.000 1.074 119 V CB 1.127 32.498 31.823 -0.753 0.000 0.958 119 V HN 0.707 nan 8.190 nan 0.000 0.481 120 N N 3.477 121.883 118.700 -0.490 0.000 2.238 120 N HA 0.160 4.899 4.740 -0.003 0.000 0.235 120 N C -0.569 174.908 175.510 -0.056 0.000 1.209 120 N CA -0.362 52.612 53.050 -0.127 0.000 0.879 120 N CB 0.315 38.865 38.487 0.105 0.000 1.136 120 N HN 0.485 nan 8.380 nan 0.000 0.517 121 F N -1.502 118.279 119.950 -0.281 0.000 2.631 121 F HA 0.856 5.382 4.527 -0.003 0.000 0.328 121 F C -2.809 172.812 175.800 -0.298 0.000 1.067 121 F CA -3.089 54.566 58.000 -0.576 0.000 0.969 121 F CB -0.102 38.228 39.000 -1.117 0.000 1.332 121 F HN -0.333 nan 8.300 nan 0.000 0.490 122 P HA 0.259 nan 4.420 nan 0.000 0.267 122 P C -1.053 176.335 177.300 0.147 0.000 1.205 122 P CA -0.125 63.024 63.100 0.082 0.000 0.765 122 P CB 1.092 32.846 31.700 0.091 0.000 0.828 123 V N 4.694 124.686 119.914 0.131 0.000 2.487 123 V HA 0.414 4.532 4.120 -0.003 0.000 0.298 123 V C 0.321 176.527 176.094 0.186 0.000 1.028 123 V CA -0.675 61.760 62.300 0.225 0.000 0.860 123 V CB 1.988 33.979 31.823 0.280 0.000 0.991 123 V HN 0.390 nan 8.190 nan 0.000 0.427 124 V N 3.331 123.348 119.914 0.171 0.000 2.919 124 V HA 0.711 4.829 4.120 -0.003 0.000 0.316 124 V C -0.623 175.497 176.094 0.043 0.000 1.077 124 V CA -0.993 61.367 62.300 0.101 0.000 0.977 124 V CB 2.026 33.906 31.823 0.094 0.000 1.039 124 V HN 0.634 nan 8.190 nan 0.000 0.441 125 L N 1.987 123.220 121.223 0.018 0.000 2.298 125 L HA 0.504 4.843 4.340 -0.003 0.000 0.284 125 L C -0.542 176.298 176.870 -0.050 0.000 1.013 125 L CA -0.260 54.564 54.840 -0.027 0.000 0.824 125 L CB 1.362 43.422 42.059 0.001 0.000 1.221 125 L HN 0.713 nan 8.230 nan 0.000 0.418 126 D N 1.580 121.923 120.400 -0.094 0.000 2.631 126 D HA 0.041 4.679 4.640 -0.003 0.000 0.227 126 D C 1.466 177.737 176.300 -0.047 0.000 1.146 126 D CA -0.145 53.808 54.000 -0.079 0.000 1.009 126 D CB 0.782 41.526 40.800 -0.094 0.000 1.057 126 D HN 0.636 nan 8.370 nan 0.000 0.509 127 T N -1.096 113.442 114.554 -0.028 0.000 2.867 127 T HA -0.147 4.202 4.350 -0.003 0.000 0.268 127 T C 0.943 175.637 174.700 -0.010 0.000 1.057 127 T CA 0.833 62.923 62.100 -0.017 0.000 1.136 127 T CB 0.072 68.937 68.868 -0.004 0.000 0.874 127 T HN 0.188 nan 8.240 nan 0.000 0.466 128 D N 1.265 121.662 120.400 -0.005 0.000 2.339 128 D HA 0.138 4.777 4.640 -0.003 0.000 0.217 128 D C 0.841 177.140 176.300 -0.002 0.000 1.050 128 D CA -0.078 53.921 54.000 -0.002 0.000 0.856 128 D CB -0.062 40.741 40.800 0.004 0.000 0.922 128 D HN 0.459 nan 8.370 nan 0.000 0.518 129 R N -0.038 120.459 120.500 -0.005 0.000 3.936 129 R HA -0.206 4.132 4.340 -0.003 0.000 0.366 129 R C 1.159 177.462 176.300 0.006 0.000 1.158 129 R CA 0.520 56.621 56.100 0.000 0.000 0.969 129 R CB -2.060 28.240 30.300 0.001 0.000 1.504 129 R HN 0.291 nan 8.270 nan 0.000 0.538 130 Q N 0.179 119.984 119.800 0.008 0.000 2.172 130 Q HA -0.038 4.300 4.340 -0.003 0.000 0.200 130 Q C 1.944 177.966 176.000 0.036 0.000 0.964 130 Q CA 1.649 57.463 55.803 0.018 0.000 0.855 130 Q CB 0.272 29.025 28.738 0.025 0.000 0.918 130 Q HN 0.310 nan 8.270 nan 0.000 0.444 131 V N 1.460 121.395 119.914 0.034 0.000 2.379 131 V HA -0.233 3.885 4.120 -0.003 0.000 0.245 131 V C 2.274 178.475 176.094 0.177 0.000 1.044 131 V CA 1.504 63.853 62.300 0.081 0.000 1.036 131 V CB -0.758 30.952 31.823 -0.189 0.000 0.664 131 V HN 0.402 nan 8.190 nan 0.000 0.453 132 L N -0.739 120.553 121.223 0.114 0.000 2.083 132 L HA -0.119 4.219 4.340 -0.003 0.000 0.209 132 L C 1.942 178.760 176.870 -0.086 0.000 1.083 132 L CA 2.112 56.904 54.840 -0.080 0.000 0.752 132 L CB -1.106 40.932 42.059 -0.036 0.000 0.899 132 L HN 0.144 nan 8.230 nan 0.000 0.433 133 D N 1.002 121.388 120.400 -0.024 0.000 2.117 133 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 133 D C 2.374 178.652 176.300 -0.037 0.000 0.987 133 D CA 1.759 55.743 54.000 -0.028 0.000 0.829 133 D CB -0.189 40.603 40.800 -0.014 0.000 0.961 133 D HN 0.537 nan 8.370 nan 0.000 0.460 134 A N -0.232 122.580 122.820 -0.014 0.000 1.933 134 A HA -0.182 4.137 4.320 -0.003 0.000 0.218 134 A C 1.824 179.280 177.584 -0.213 0.000 1.175 134 A CA 1.046 53.038 52.037 -0.075 0.000 0.628 134 A CB -0.840 18.150 19.000 -0.017 0.000 0.814 134 A HN 0.262 nan 8.150 nan 0.000 0.444 135 Y N -1.396 118.786 120.300 -0.197 0.000 2.544 135 Y HA 0.143 4.692 4.550 -0.002 0.000 0.286 135 Y C 0.640 176.425 175.900 -0.191 0.000 1.141 135 Y CA 0.585 58.487 58.100 -0.329 0.000 1.299 135 Y CB 0.097 38.156 38.460 -0.668 0.000 1.030 135 Y HN 0.515 nan 8.280 nan 0.000 0.543 136 D N -0.458 119.910 120.400 -0.053 0.000 2.775 136 D HA -0.156 4.483 4.640 -0.003 0.000 0.235 136 D C -1.196 175.099 176.300 -0.009 0.000 1.120 136 D CA 0.138 54.123 54.000 -0.025 0.000 0.708 136 D CB -1.059 39.739 40.800 -0.003 0.000 1.084 136 D HN -0.072 nan 8.370 nan 0.000 0.434 137 V N 0.959 120.819 119.914 -0.090 0.000 2.461 137 V HA 0.649 4.767 4.120 -0.003 0.000 0.275 137 V C 0.679 176.733 176.094 -0.066 0.000 1.047 137 V CA 0.312 62.538 62.300 -0.124 0.000 0.955 137 V CB 1.605 33.179 31.823 -0.415 0.000 0.988 137 V HN 0.319 nan 8.190 nan 0.000 0.471 138 S N 4.493 120.173 115.700 -0.033 0.000 2.578 138 S HA 0.560 5.028 4.470 -0.003 0.000 0.285 138 S C -2.903 171.689 174.600 -0.015 0.000 1.126 138 S CA -0.745 57.449 58.200 -0.011 0.000 0.878 138 S CB 1.714 64.909 63.200 -0.008 0.000 1.091 138 S HN 0.705 nan 8.310 nan 0.000 0.450 139 P HA -0.164 nan 4.420 nan 0.000 0.260 139 P C -1.726 175.586 177.300 0.021 0.000 1.137 139 P CA 0.344 63.452 63.100 0.012 0.000 0.795 139 P CB 0.143 31.841 31.700 -0.004 0.000 0.641 140 L N 4.099 125.353 121.223 0.051 0.000 2.362 140 L HA 0.491 4.829 4.340 -0.003 0.000 0.275 140 L C -2.029 174.862 176.870 0.035 0.000 0.998 140 L CA -1.822 53.049 54.840 0.052 0.000 0.820 140 L CB 2.321 44.430 42.059 0.084 0.000 1.270 140 L HN 0.282 nan 8.230 nan 0.000 0.415 141 P HA 0.314 nan 4.420 nan 0.000 0.276 141 P C -0.900 176.430 177.300 0.051 0.000 1.252 141 P CA -0.227 62.915 63.100 0.070 0.000 0.802 141 P CB 1.344 33.101 31.700 0.096 0.000 1.035 142 T N 0.271 114.877 114.554 0.086 0.000 2.912 142 T HA 0.474 4.823 4.350 -0.003 0.000 0.299 142 T C -0.838 173.868 174.700 0.010 0.000 1.052 142 T CA -0.254 61.829 62.100 -0.028 0.000 0.996 142 T CB 1.288 70.103 68.868 -0.088 0.000 1.070 142 T HN 0.289 nan 8.240 nan 0.000 0.465 143 T N 3.023 117.430 114.554 -0.245 0.000 2.841 143 T HA 0.590 4.938 4.350 -0.003 0.000 0.285 143 T C -1.043 173.351 174.700 -0.510 0.000 0.991 143 T CA -0.448 61.457 62.100 -0.325 0.000 0.966 143 T CB 0.291 68.838 68.868 -0.536 0.000 0.962 143 T HN 0.314 nan 8.240 nan 0.000 0.438 144 F N 2.706 122.539 119.950 -0.196 0.000 2.415 144 F HA 0.494 5.021 4.527 -0.000 0.000 0.348 144 F C 0.240 175.909 175.800 -0.219 0.000 1.119 144 F CA -1.233 56.689 58.000 -0.130 0.000 1.069 144 F CB 0.823 39.853 39.000 0.051 0.000 1.124 144 F HN 0.242 nan 8.300 nan 0.000 0.472 145 L N 5.531 126.710 121.223 -0.074 0.000 2.255 145 L HA 0.465 4.803 4.340 -0.003 0.000 0.289 145 L C -0.559 176.332 176.870 0.034 0.000 1.046 145 L CA -0.260 54.530 54.840 -0.083 0.000 0.816 145 L CB 0.561 42.534 42.059 -0.144 0.000 1.197 145 L HN 0.528 nan 8.230 nan 0.000 0.427 146 I N 3.765 124.370 120.570 0.058 0.000 2.362 146 I HA 0.223 4.391 4.170 -0.003 0.000 0.289 146 I C 0.083 176.234 176.117 0.056 0.000 0.994 146 I CA -0.727 60.621 61.300 0.079 0.000 1.158 146 I CB 1.523 39.584 38.000 0.102 0.000 1.315 146 I HN 0.615 nan 8.210 nan 0.000 0.451 147 N N 7.285 126.014 118.700 0.048 0.000 2.354 147 N HA 0.214 4.952 4.740 -0.003 0.000 0.246 147 N C -2.215 173.316 175.510 0.036 0.000 1.285 147 N CA -1.903 51.171 53.050 0.040 0.000 0.925 147 N CB 0.032 38.540 38.487 0.035 0.000 1.174 147 N HN 0.178 nan 8.380 nan 0.000 0.478 148 P HA -0.114 nan 4.420 nan 0.000 0.220 148 P C 0.080 177.391 177.300 0.019 0.000 1.144 148 P CA 1.433 64.548 63.100 0.025 0.000 0.800 148 P CB 0.163 31.878 31.700 0.024 0.000 0.772 149 E N -2.036 118.176 120.200 0.020 0.000 2.479 149 E HA 0.261 4.610 4.350 -0.003 0.000 0.193 149 E C 1.376 177.986 176.600 0.016 0.000 1.049 149 E CA 0.587 56.997 56.400 0.016 0.000 0.870 149 E CB -0.618 29.091 29.700 0.015 0.000 0.944 149 E HN 0.122 nan 8.360 nan 0.000 0.492 150 G N 0.670 109.483 108.800 0.022 0.000 2.131 150 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.223 150 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.223 150 G C -0.100 174.821 174.900 0.036 0.000 0.990 150 G CA -0.202 44.913 45.100 0.025 0.000 0.671 150 G HN -0.002 nan 8.290 nan 0.000 0.521 151 K N 0.246 120.671 120.400 0.041 0.000 2.156 151 K HA 0.667 4.985 4.320 -0.003 0.000 0.254 151 K C 0.315 176.957 176.600 0.070 0.000 0.950 151 K CA -0.914 55.401 56.287 0.047 0.000 0.849 151 K CB 2.241 34.762 32.500 0.034 0.000 1.100 151 K HN 0.117 nan 8.250 nan 0.000 0.434 152 V N 3.075 123.044 119.914 0.092 0.000 2.427 152 V HA 0.007 4.125 4.120 -0.003 0.000 0.268 152 V C 1.482 177.623 176.094 0.079 0.000 1.046 152 V CA -0.204 62.174 62.300 0.130 0.000 0.970 152 V CB 0.734 32.688 31.823 0.218 0.000 1.001 152 V HN 0.667 nan 8.190 nan 0.000 0.476 153 V N 1.823 121.769 119.914 0.052 0.000 3.307 153 V HA 0.417 4.536 4.120 -0.003 0.000 0.253 153 V C 0.611 176.700 176.094 -0.009 0.000 1.149 153 V CA 0.638 62.951 62.300 0.022 0.000 1.112 153 V CB -0.157 31.677 31.823 0.020 0.000 0.777 153 V HN 0.730 nan 8.190 nan 0.000 0.464 154 K N -0.162 120.212 120.400 -0.044 0.000 2.557 154 K HA 0.642 4.960 4.320 -0.003 0.000 0.261 154 K C -2.076 174.405 176.600 -0.199 0.000 0.932 154 K CA -0.528 55.684 56.287 -0.125 0.000 0.829 154 K CB 3.156 35.536 32.500 -0.200 0.000 1.358 154 K HN 0.032 nan 8.250 nan 0.000 0.430 155 V N 3.228 122.991 119.914 -0.251 0.000 2.448 155 V HA 0.442 4.560 4.120 -0.003 0.000 0.295 155 V C -0.564 175.292 176.094 -0.397 0.000 1.025 155 V CA -0.858 61.182 62.300 -0.432 0.000 0.859 155 V CB 1.625 33.205 31.823 -0.405 0.000 0.988 155 V HN 0.449 nan 8.190 nan 0.000 0.431 156 V N 3.851 123.486 119.914 -0.466 0.000 2.448 156 V HA 0.602 4.720 4.120 -0.003 0.000 0.295 156 V C 0.167 176.114 176.094 -0.244 0.000 1.025 156 V CA -0.166 61.936 62.300 -0.330 0.000 0.859 156 V CB 1.972 33.576 31.823 -0.365 0.000 0.988 156 V HN 0.920 nan 8.190 nan 0.000 0.431 157 T N 2.743 117.211 114.554 -0.144 0.000 2.924 157 T HA 0.782 5.130 4.350 -0.003 0.000 0.291 157 T C 0.360 175.046 174.700 -0.024 0.000 1.045 157 T CA 0.847 62.893 62.100 -0.090 0.000 1.015 157 T CB 1.600 70.411 68.868 -0.096 0.000 1.103 157 T HN 1.514 nan 8.240 nan 0.000 0.496 158 G N 1.826 110.626 108.800 0.000 0.000 2.512 158 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.254 158 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.254 158 G C -0.223 174.709 174.900 0.052 0.000 1.199 158 G CA -0.017 45.100 45.100 0.027 0.000 0.941 158 G HN 0.902 nan 8.290 nan 0.000 0.569 159 T N 1.632 116.226 114.554 0.068 0.000 2.795 159 T HA 0.647 4.995 4.350 -0.003 0.000 0.282 159 T C 0.380 175.157 174.700 0.128 0.000 0.980 159 T CA 0.030 62.185 62.100 0.092 0.000 1.012 159 T CB 0.991 69.907 68.868 0.079 0.000 0.936 159 T HN 0.510 nan 8.240 nan 0.000 0.457 160 M N 3.090 122.790 119.600 0.167 0.000 2.294 160 M HA 0.341 4.819 4.480 -0.003 0.000 0.335 160 M C 0.732 177.157 176.300 0.209 0.000 1.079 160 M CA -0.888 54.535 55.300 0.204 0.000 0.982 160 M CB 1.900 34.672 32.600 0.287 0.000 1.651 160 M HN 0.703 nan 8.290 nan 0.000 0.437 161 T N -2.026 112.601 114.554 0.122 0.000 2.816 161 T HA 0.186 4.534 4.350 -0.003 0.000 0.282 161 T C 0.857 175.532 174.700 -0.040 0.000 0.993 161 T CA -0.583 61.544 62.100 0.047 0.000 0.994 161 T CB 1.246 70.094 68.868 -0.034 0.000 1.025 161 T HN 0.825 nan 8.240 nan 0.000 0.529 162 E N 0.186 120.185 120.200 -0.336 0.000 2.150 162 E HA -0.115 4.234 4.350 -0.003 0.000 0.193 162 E C 2.112 178.629 176.600 -0.138 0.000 0.985 162 E CA 0.937 57.143 56.400 -0.324 0.000 0.814 162 E CB -0.199 29.123 29.700 -0.631 0.000 0.752 162 E HN 0.687 nan 8.360 nan 0.000 0.466 163 S N 0.369 115.976 115.700 -0.156 0.000 2.356 163 S HA -0.182 4.286 4.470 -0.003 0.000 0.223 163 S C 1.882 176.421 174.600 -0.101 0.000 1.032 163 S CA 1.458 59.589 58.200 -0.114 0.000 1.005 163 S CB -0.164 62.961 63.200 -0.126 0.000 0.867 163 S HN 0.304 nan 8.310 nan 0.000 0.449 164 M N 0.622 120.128 119.600 -0.156 0.000 2.086 164 M HA -0.089 4.389 4.480 -0.003 0.000 0.261 164 M C 2.011 178.087 176.300 -0.373 0.000 1.067 164 M CA 1.495 56.575 55.300 -0.368 0.000 1.116 164 M CB -0.685 31.758 32.600 -0.262 0.000 1.348 164 M HN 0.241 nan 8.290 nan 0.000 0.407 165 I N -0.872 119.681 120.570 -0.029 0.000 2.127 165 I HA -0.373 3.795 4.170 -0.003 0.000 0.241 165 I C 2.717 178.842 176.117 0.013 0.000 1.075 165 I CA 1.494 62.857 61.300 0.105 0.000 1.334 165 I CB -0.815 37.224 38.000 0.064 0.000 1.040 165 I HN 0.391 nan 8.210 nan 0.000 0.405 166 H N 1.331 120.374 119.070 -0.045 0.000 2.289 166 H HA -0.246 4.309 4.556 -0.002 0.000 0.294 166 H C 1.724 177.049 175.328 -0.005 0.000 1.095 166 H CA 2.435 58.516 56.048 0.054 0.000 1.256 166 H CB -0.113 29.689 29.762 0.067 0.000 1.359 166 H HN 0.344 nan 8.280 nan 0.000 0.487 167 D N -0.241 120.183 120.400 0.040 0.000 2.178 167 D HA -0.147 4.491 4.640 -0.003 0.000 0.201 167 D C 2.089 178.388 176.300 -0.001 0.000 0.980 167 D CA 0.846 54.836 54.000 -0.017 0.000 0.842 167 D CB -0.469 40.259 40.800 -0.120 0.000 0.948 167 D HN 0.458 nan 8.370 nan 0.000 0.472 168 Y N 0.353 120.662 120.300 0.015 0.000 2.314 168 Y HA 0.061 4.610 4.550 -0.002 0.000 0.293 168 Y C 2.437 178.311 175.900 -0.044 0.000 1.129 168 Y CA 0.386 58.509 58.100 0.038 0.000 1.201 168 Y CB -0.539 38.022 38.460 0.167 0.000 0.999 168 Y HN -0.043 nan 8.280 nan 0.000 0.541 169 M N -0.665 118.861 119.600 -0.123 0.000 2.200 169 M HA -0.175 4.303 4.480 -0.003 0.000 0.265 169 M C 1.765 177.756 176.300 -0.516 0.000 1.066 169 M CA 1.080 56.047 55.300 -0.554 0.000 1.127 169 M CB -0.310 31.451 32.600 -1.398 0.000 1.379 169 M HN 0.112 nan 8.290 nan 0.000 0.420 170 N N 0.912 119.410 118.700 -0.336 0.000 2.149 170 N HA -0.138 4.601 4.740 -0.003 0.000 0.188 170 N C 1.592 177.120 175.510 0.030 0.000 1.019 170 N CA 1.069 54.114 53.050 -0.008 0.000 0.857 170 N CB -0.406 38.127 38.487 0.077 0.000 0.997 170 N HN 0.171 nan 8.380 nan 0.000 0.426 171 L N 1.509 122.757 121.223 0.041 0.000 2.081 171 L HA -0.100 4.239 4.340 -0.003 0.000 0.212 171 L C 1.719 178.617 176.870 0.046 0.000 1.080 171 L CA 1.537 56.417 54.840 0.067 0.000 0.754 171 L CB -0.450 41.679 42.059 0.116 0.000 0.893 171 L HN 0.308 nan 8.230 nan 0.000 0.433 172 I N -3.231 117.355 120.570 0.027 0.000 4.018 172 I HA 0.144 4.312 4.170 -0.003 0.000 0.337 172 I C 0.671 176.806 176.117 0.031 0.000 1.327 172 I CA -0.470 60.849 61.300 0.032 0.000 1.100 172 I CB -0.465 37.559 38.000 0.040 0.000 1.025 172 I HN 0.070 nan 8.210 nan 0.000 0.396 173 K N 1.778 122.197 120.400 0.032 0.000 2.237 173 K HA 0.390 4.708 4.320 -0.003 0.000 0.270 173 K C -1.909 174.722 176.600 0.052 0.000 1.015 173 K CA -1.160 55.162 56.287 0.058 0.000 0.949 173 K CB 0.266 32.837 32.500 0.117 0.000 0.976 173 K HN -0.208 nan 8.250 nan 0.000 0.472 174 P HA -0.151 nan 4.420 nan 0.000 0.216 174 P C 0.427 177.747 177.300 0.033 0.000 1.150 174 P CA 1.286 64.406 63.100 0.034 0.000 0.843 174 P CB -0.039 31.676 31.700 0.026 0.000 0.787 175 G N 0.000 108.822 108.800 0.037 0.000 5.446 175 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 175 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 175 G CA 0.000 45.118 45.100 0.031 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925