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 3fs4_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSGTDKTNV KGIFSKISSH AEEYGAETLE RMFITYPQTK TYFPHFDLHH DATA SEQUENCE GSAQIKAHGK KVANALIEAV NHIDDISGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPSALTPE VHASLDKFLC AVGAVLTAKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.111 176.094 0.029 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 L N 3.716 124.963 121.223 0.040 0.000 2.462 2 L HA 0.476 4.815 4.340 -0.001 0.000 0.272 2 L C 1.293 178.184 176.870 0.034 0.000 1.166 2 L CA 0.823 55.693 54.840 0.051 0.000 0.880 2 L CB 1.098 43.201 42.059 0.073 0.000 1.142 2 L HN 1.083 nan 8.230 nan 0.000 0.473 3 S N 2.037 117.755 115.700 0.030 0.000 2.634 3 S HA 0.225 4.694 4.470 -0.001 0.000 0.261 3 S C 1.336 175.947 174.600 0.018 0.000 1.271 3 S CA -0.236 57.976 58.200 0.020 0.000 0.985 3 S CB 1.325 64.536 63.200 0.018 0.000 0.968 3 S HN 0.734 nan 8.310 nan 0.000 0.568 4 G N 0.085 108.892 108.800 0.012 0.000 2.432 4 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.219 4 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.219 4 G C 1.173 176.077 174.900 0.007 0.000 1.135 4 G CA 1.140 46.245 45.100 0.008 0.000 0.767 4 G HN 0.769 nan 8.290 nan 0.000 0.550 5 T N 0.913 115.474 114.554 0.010 0.000 2.812 5 T HA -0.042 4.307 4.350 -0.001 0.000 0.264 5 T C 1.933 176.642 174.700 0.015 0.000 1.042 5 T CA 1.197 63.303 62.100 0.011 0.000 1.140 5 T CB -0.229 68.647 68.868 0.013 0.000 0.870 5 T HN 0.117 nan 8.240 nan 0.000 0.445 6 D N 1.601 122.014 120.400 0.023 0.000 2.106 6 D HA -0.095 4.544 4.640 -0.001 0.000 0.191 6 D C 2.170 178.480 176.300 0.017 0.000 0.997 6 D CA 1.182 55.203 54.000 0.034 0.000 0.834 6 D CB -0.176 40.653 40.800 0.049 0.000 0.956 6 D HN 0.411 nan 8.370 nan 0.000 0.448 7 K N -0.138 120.265 120.400 0.006 0.000 2.057 7 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 7 K C 2.197 178.775 176.600 -0.036 0.000 1.049 7 K CA 1.278 57.551 56.287 -0.023 0.000 0.931 7 K CB -0.285 32.207 32.500 -0.014 0.000 0.714 7 K HN 0.080 nan 8.250 nan 0.000 0.440 8 T N 1.488 116.032 114.554 -0.017 0.000 2.777 8 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 8 T C 1.582 176.276 174.700 -0.010 0.000 1.040 8 T CA 1.222 63.313 62.100 -0.015 0.000 1.141 8 T CB -0.224 68.641 68.868 -0.006 0.000 0.868 8 T HN 0.198 nan 8.240 nan 0.000 0.444 9 N N 1.089 119.789 118.700 0.001 0.000 2.025 9 N HA -0.080 4.659 4.740 -0.001 0.000 0.194 9 N C 2.050 177.571 175.510 0.018 0.000 1.044 9 N CA 0.953 54.012 53.050 0.015 0.000 0.851 9 N CB -0.994 37.512 38.487 0.033 0.000 1.036 9 N HN 0.185 nan 8.380 nan 0.000 0.422 10 V N 2.162 122.073 119.914 -0.005 0.000 2.255 10 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 10 V C 2.346 178.431 176.094 -0.015 0.000 1.051 10 V CA 1.572 63.847 62.300 -0.042 0.000 1.018 10 V CB -0.429 31.236 31.823 -0.264 0.000 0.641 10 V HN 0.324 nan 8.190 nan 0.000 0.445 11 K N 0.131 120.486 120.400 -0.074 0.000 2.063 11 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 11 K C 2.240 178.851 176.600 0.018 0.000 1.048 11 K CA 1.703 57.958 56.287 -0.053 0.000 0.928 11 K CB -0.812 31.651 32.500 -0.063 0.000 0.713 11 K HN 0.588 nan 8.250 nan 0.000 0.442 12 G N 1.616 110.422 108.800 0.009 0.000 2.433 12 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 12 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 12 G C 1.551 176.449 174.900 -0.003 0.000 1.186 12 G CA 0.438 45.539 45.100 0.002 0.000 0.779 12 G HN 0.202 nan 8.290 nan 0.000 0.543 13 I N -0.501 120.074 120.570 0.008 0.000 2.361 13 I HA -0.095 4.074 4.170 -0.001 0.000 0.251 13 I C 2.396 178.466 176.117 -0.078 0.000 1.133 13 I CA 0.835 62.102 61.300 -0.054 0.000 1.413 13 I CB -0.050 37.926 38.000 -0.039 0.000 1.073 13 I HN 0.155 nan 8.210 nan 0.000 0.424 14 F N 0.268 120.176 119.950 -0.070 0.000 2.269 14 F HA -0.224 4.301 4.527 -0.002 0.000 0.301 14 F C 2.709 178.479 175.800 -0.049 0.000 1.082 14 F CA 1.282 59.261 58.000 -0.035 0.000 1.360 14 F CB -0.275 38.694 39.000 -0.052 0.000 1.041 14 F HN -0.017 nan 8.300 nan 0.000 0.512 15 S N -0.307 115.439 115.700 0.078 0.000 2.399 15 S HA -0.181 4.288 4.470 -0.001 0.000 0.231 15 S C 1.770 176.344 174.600 -0.043 0.000 1.022 15 S CA 1.167 59.376 58.200 0.015 0.000 0.983 15 S CB -0.192 63.007 63.200 -0.001 0.000 0.803 15 S HN 0.356 nan 8.310 nan 0.000 0.480 16 K N -0.078 120.244 120.400 -0.129 0.000 2.418 16 K HA 0.206 4.525 4.320 -0.001 0.000 0.195 16 K C 1.016 177.478 176.600 -0.230 0.000 1.035 16 K CA 0.437 56.581 56.287 -0.239 0.000 1.003 16 K CB 0.118 32.327 32.500 -0.485 0.000 0.793 16 K HN 0.225 nan 8.250 nan 0.000 0.494 17 I N 0.155 120.627 120.570 -0.164 0.000 3.854 17 I HA -0.082 4.087 4.170 -0.001 0.000 0.312 17 I C 1.535 177.591 176.117 -0.101 0.000 1.273 17 I CA 0.560 61.792 61.300 -0.112 0.000 1.298 17 I CB 0.433 38.306 38.000 -0.212 0.000 1.071 17 I HN -0.036 nan 8.210 nan 0.000 0.428 18 S N -0.375 115.312 115.700 -0.022 0.000 2.365 18 S HA -0.272 4.197 4.470 -0.001 0.000 0.225 18 S C 2.164 176.741 174.600 -0.038 0.000 1.039 18 S CA 1.892 60.100 58.200 0.013 0.000 1.033 18 S CB -0.848 62.370 63.200 0.030 0.000 0.887 18 S HN 0.467 nan 8.310 nan 0.000 0.447 19 S N 0.571 116.251 115.700 -0.034 0.000 2.423 19 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 19 S C 1.200 175.655 174.600 -0.242 0.000 1.014 19 S CA 0.688 58.841 58.200 -0.078 0.000 0.965 19 S CB -0.415 62.793 63.200 0.012 0.000 0.785 19 S HN 0.662 nan 8.310 nan 0.000 0.495 20 H N 0.033 118.891 119.070 -0.353 0.000 2.487 20 H HA 0.414 4.969 4.556 -0.002 0.000 0.290 20 H C 1.795 176.734 175.328 -0.649 0.000 1.081 20 H CA 0.333 56.019 56.048 -0.603 0.000 1.116 20 H CB 0.189 29.341 29.762 -1.017 0.000 1.560 20 H HN 0.456 nan 8.280 nan 0.000 0.548 21 A N 1.887 124.565 122.820 -0.236 0.000 1.869 21 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 21 A C 2.401 179.989 177.584 0.006 0.000 1.203 21 A CA 2.008 54.011 52.037 -0.056 0.000 0.638 21 A CB -0.191 18.828 19.000 0.031 0.000 0.831 21 A HN 0.499 nan 8.150 nan 0.000 0.450 22 E N 0.376 120.564 120.200 -0.020 0.000 2.038 22 E HA -0.296 4.053 4.350 -0.001 0.000 0.195 22 E C 1.931 178.564 176.600 0.055 0.000 1.000 22 E CA 1.634 58.046 56.400 0.020 0.000 0.803 22 E CB -1.002 28.695 29.700 -0.004 0.000 0.750 22 E HN 0.841 nan 8.360 nan 0.000 0.448 23 E N 0.186 120.405 120.200 0.030 0.000 2.086 23 E HA -0.245 4.104 4.350 -0.001 0.000 0.200 23 E C 2.057 178.815 176.600 0.264 0.000 1.012 23 E CA 1.426 57.899 56.400 0.122 0.000 0.812 23 E CB -0.248 29.523 29.700 0.119 0.000 0.743 23 E HN 0.261 nan 8.360 nan 0.000 0.453 24 Y N 0.344 120.658 120.300 0.023 0.000 2.181 24 Y HA -0.035 4.514 4.550 -0.002 0.000 0.288 24 Y C 2.595 178.561 175.900 0.109 0.000 1.146 24 Y CA 1.075 59.187 58.100 0.020 0.000 1.164 24 Y CB -1.329 37.128 38.460 -0.006 0.000 0.982 24 Y HN 0.233 nan 8.280 nan 0.000 0.515 25 G N -0.335 108.639 108.800 0.289 0.000 2.446 25 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 25 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 25 G C 1.978 176.951 174.900 0.120 0.000 1.168 25 G CA 1.479 46.692 45.100 0.188 0.000 0.771 25 G HN 0.475 nan 8.290 nan 0.000 0.551 26 A N 0.384 123.278 122.820 0.124 0.000 1.898 26 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 26 A C 2.166 179.820 177.584 0.116 0.000 1.181 26 A CA 1.971 54.075 52.037 0.112 0.000 0.620 26 A CB -0.455 18.614 19.000 0.115 0.000 0.819 26 A HN 0.460 nan 8.150 nan 0.000 0.442 27 E N -0.802 119.478 120.200 0.134 0.000 2.077 27 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 27 E C 1.992 178.630 176.600 0.063 0.000 0.989 27 E CA 1.568 58.033 56.400 0.108 0.000 0.800 27 E CB -0.100 29.662 29.700 0.105 0.000 0.746 27 E HN 0.583 nan 8.360 nan 0.000 0.452 28 T N 1.478 116.080 114.554 0.079 0.000 2.652 28 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 28 T C 1.740 176.421 174.700 -0.032 0.000 1.039 28 T CA 0.914 63.057 62.100 0.071 0.000 1.153 28 T CB -0.230 68.753 68.868 0.192 0.000 0.863 28 T HN 0.054 nan 8.240 nan 0.000 0.428 29 L N 1.148 122.321 121.223 -0.082 0.000 2.013 29 L HA -0.086 4.253 4.340 -0.001 0.000 0.212 29 L C 2.470 179.104 176.870 -0.394 0.000 1.073 29 L CA 1.722 56.372 54.840 -0.316 0.000 0.753 29 L CB -1.030 40.917 42.059 -0.187 0.000 0.890 29 L HN 0.331 nan 8.230 nan 0.000 0.432 30 E N -1.214 118.953 120.200 -0.055 0.000 2.077 30 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 30 E C 2.328 178.958 176.600 0.050 0.000 0.989 30 E CA 1.025 57.487 56.400 0.103 0.000 0.800 30 E CB -0.012 29.797 29.700 0.183 0.000 0.746 30 E HN 0.375 nan 8.360 nan 0.000 0.452 31 R N 0.004 120.505 120.500 0.001 0.000 2.096 31 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 31 R C 2.412 178.715 176.300 0.005 0.000 1.127 31 R CA 1.391 57.491 56.100 0.000 0.000 0.968 31 R CB -0.256 30.044 30.300 0.001 0.000 0.861 31 R HN 0.252 nan 8.270 nan 0.000 0.440 32 M N -0.072 119.502 119.600 -0.044 0.000 2.159 32 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 32 M C 1.259 177.618 176.300 0.100 0.000 1.063 32 M CA 1.698 57.020 55.300 0.036 0.000 1.110 32 M CB 0.028 32.525 32.600 -0.171 0.000 1.374 32 M HN 0.036 nan 8.290 nan 0.000 0.411 33 F N -0.106 119.898 119.950 0.091 0.000 2.146 33 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 33 F C 2.269 178.089 175.800 0.033 0.000 1.096 33 F CA 1.145 59.181 58.000 0.061 0.000 1.275 33 F CB -0.806 38.206 39.000 0.020 0.000 1.008 33 F HN 0.149 nan 8.300 nan 0.000 0.480 34 I N -1.043 119.637 120.570 0.183 0.000 2.584 34 I HA -0.187 3.982 4.170 -0.001 0.000 0.255 34 I C 1.921 178.021 176.117 -0.028 0.000 1.145 34 I CA 1.109 62.451 61.300 0.069 0.000 1.462 34 I CB -0.186 37.837 38.000 0.038 0.000 1.102 34 I HN 0.058 nan 8.210 nan 0.000 0.433 35 T N -0.048 114.437 114.554 -0.116 0.000 2.937 35 T HA -0.033 4.316 4.350 -0.001 0.000 0.260 35 T C -0.109 174.273 174.700 -0.531 0.000 1.051 35 T CA 1.068 62.931 62.100 -0.395 0.000 1.141 35 T CB -0.090 68.428 68.868 -0.584 0.000 0.879 35 T HN 0.223 nan 8.240 nan 0.000 0.459 36 Y N 0.188 120.530 120.300 0.069 0.000 2.470 36 Y HA 0.355 4.904 4.550 -0.002 0.000 0.352 36 Y C -2.256 173.724 175.900 0.132 0.000 0.967 36 Y CA -3.051 55.098 58.100 0.082 0.000 1.121 36 Y CB 0.825 39.327 38.460 0.070 0.000 1.149 36 Y HN 0.098 nan 8.280 nan 0.000 0.641 37 P HA -0.240 nan 4.420 nan 0.000 0.219 37 P C 1.677 179.088 177.300 0.184 0.000 1.146 37 P CA 1.453 64.663 63.100 0.184 0.000 0.808 37 P CB 0.318 32.074 31.700 0.093 0.000 0.779 38 Q N 0.189 120.093 119.800 0.174 0.000 2.297 38 Q HA -0.164 4.175 4.340 -0.001 0.000 0.208 38 Q C 1.417 177.528 176.000 0.184 0.000 0.981 38 Q CA 2.390 58.274 55.803 0.135 0.000 0.876 38 Q CB -1.949 26.856 28.738 0.113 0.000 0.921 38 Q HN 0.328 nan 8.270 nan 0.000 0.446 39 T N -1.675 113.067 114.554 0.313 0.000 3.007 39 T HA -0.011 4.338 4.350 -0.001 0.000 0.270 39 T C 1.498 176.563 174.700 0.608 0.000 1.107 39 T CA 0.985 63.369 62.100 0.473 0.000 1.118 39 T CB -0.043 69.078 68.868 0.422 0.000 0.889 39 T HN 0.381 nan 8.240 nan 0.000 0.506 40 K N 1.299 121.935 120.400 0.394 0.000 2.283 40 K HA -0.038 4.281 4.320 -0.001 0.000 0.202 40 K C 2.629 179.301 176.600 0.120 0.000 1.048 40 K CA 1.492 57.884 56.287 0.176 0.000 0.948 40 K CB -0.390 32.074 32.500 -0.060 0.000 0.742 40 K HN 0.668 nan 8.250 nan 0.000 0.458 41 T N -1.473 113.088 114.554 0.011 0.000 2.929 41 T HA -0.179 4.170 4.350 -0.001 0.000 0.271 41 T C 1.524 176.075 174.700 -0.248 0.000 1.085 41 T CA 0.970 62.971 62.100 -0.165 0.000 1.125 41 T CB -0.387 68.310 68.868 -0.285 0.000 0.874 41 T HN 0.161 nan 8.240 nan 0.000 0.494 42 Y N 0.248 120.533 120.300 -0.024 0.000 2.583 42 Y HA 0.345 4.894 4.550 -0.002 0.000 0.293 42 Y C 0.645 176.194 175.900 -0.584 0.000 1.157 42 Y CA -0.509 57.411 58.100 -0.301 0.000 1.315 42 Y CB -0.243 37.972 38.460 -0.409 0.000 1.021 42 Y HN 0.270 nan 8.280 nan 0.000 0.536 43 F N -0.099 119.842 119.950 -0.014 0.000 2.818 43 F HA 0.327 4.854 4.527 -0.000 0.000 0.369 43 F C -1.705 174.037 175.800 -0.096 0.000 1.327 43 F CA -2.155 55.701 58.000 -0.239 0.000 1.211 43 F CB 0.486 39.148 39.000 -0.564 0.000 1.036 43 F HN -0.112 nan 8.300 nan 0.000 0.510 44 P HA -0.205 nan 4.420 nan 0.000 0.218 44 P C 1.482 178.924 177.300 0.237 0.000 1.149 44 P CA 1.692 64.885 63.100 0.154 0.000 0.817 44 P CB -0.163 31.587 31.700 0.084 0.000 0.785 45 H N -2.194 116.948 119.070 0.120 0.000 2.524 45 H HA 0.061 4.616 4.556 -0.001 0.000 0.282 45 H C 0.458 175.992 175.328 0.344 0.000 1.016 45 H CA -0.154 56.011 56.048 0.195 0.000 1.270 45 H CB -1.325 28.549 29.762 0.187 0.000 1.394 45 H HN 0.029 nan 8.280 nan 0.000 0.568 46 F N 2.338 122.156 119.950 -0.221 0.000 2.375 46 F HA 0.173 4.700 4.527 -0.001 0.000 0.333 46 F C 0.806 176.555 175.800 -0.086 0.000 1.104 46 F CA -1.500 56.397 58.000 -0.172 0.000 1.149 46 F CB 0.729 39.620 39.000 -0.180 0.000 1.190 46 F HN 0.018 nan 8.300 nan 0.000 0.533 47 D N 3.106 123.539 120.400 0.054 0.000 2.338 47 D HA 0.087 4.726 4.640 -0.001 0.000 0.255 47 D C 0.435 176.761 176.300 0.044 0.000 1.237 47 D CA 0.231 54.262 54.000 0.052 0.000 0.883 47 D CB 0.523 41.341 40.800 0.031 0.000 1.087 47 D HN 0.512 nan 8.370 nan 0.000 0.485 48 L N 3.303 124.506 121.223 -0.033 0.000 2.611 48 L HA 0.109 4.448 4.340 -0.001 0.000 0.229 48 L C 0.488 177.289 176.870 -0.114 0.000 1.137 48 L CA -0.313 54.434 54.840 -0.155 0.000 0.901 48 L CB -0.346 41.484 42.059 -0.381 0.000 1.098 48 L HN 0.394 nan 8.230 nan 0.000 0.456 49 H N -0.664 118.406 119.070 -0.001 0.000 2.928 49 H HA -0.027 4.529 4.556 -0.001 0.000 0.338 49 H C 0.386 175.751 175.328 0.063 0.000 1.047 49 H CA -0.082 55.987 56.048 0.035 0.000 1.435 49 H CB 0.298 30.068 29.762 0.013 0.000 1.428 49 H HN 0.108 nan 8.280 nan 0.000 0.590 50 H N 2.310 121.478 119.070 0.164 0.000 3.167 50 H HA 0.005 4.560 4.556 -0.002 0.000 0.306 50 H C 1.344 176.740 175.328 0.113 0.000 0.965 50 H CA 0.940 57.066 56.048 0.131 0.000 1.408 50 H CB -0.089 29.737 29.762 0.107 0.000 1.406 50 H HN 0.907 nan 8.280 nan 0.000 0.576 51 G N 3.286 111.802 108.800 -0.473 0.000 2.159 51 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.256 51 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.256 51 G C 0.394 175.192 174.900 -0.170 0.000 0.977 51 G CA 0.484 45.323 45.100 -0.435 0.000 0.652 51 G HN 1.181 nan 8.290 nan 0.000 0.531 52 S N -0.201 115.453 115.700 -0.076 0.000 2.573 52 S HA 0.628 5.097 4.470 -0.001 0.000 0.277 52 S C 1.796 176.358 174.600 -0.064 0.000 1.346 52 S CA 0.555 58.724 58.200 -0.050 0.000 1.034 52 S CB 1.684 64.875 63.200 -0.016 0.000 0.879 52 S HN 1.704 nan 8.310 nan 0.000 0.528 53 A N 1.504 124.277 122.820 -0.078 0.000 1.933 53 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 53 A C 2.332 179.845 177.584 -0.120 0.000 1.175 53 A CA 1.634 53.624 52.037 -0.079 0.000 0.628 53 A CB -0.995 17.961 19.000 -0.073 0.000 0.814 53 A HN 0.919 nan 8.150 nan 0.000 0.444 54 Q N -0.662 118.998 119.800 -0.234 0.000 2.079 54 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 54 Q C 1.997 177.806 176.000 -0.318 0.000 0.974 54 Q CA 1.447 56.953 55.803 -0.494 0.000 0.840 54 Q CB -0.268 27.832 28.738 -1.063 0.000 0.898 54 Q HN 0.737 nan 8.270 nan 0.000 0.430 55 I N 0.494 121.018 120.570 -0.077 0.000 2.226 55 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 55 I C 2.309 178.521 176.117 0.158 0.000 1.100 55 I CA 1.130 62.552 61.300 0.204 0.000 1.374 55 I CB -0.112 38.026 38.000 0.230 0.000 1.057 55 I HN 0.125 nan 8.210 nan 0.000 0.413 56 K N 0.648 121.088 120.400 0.067 0.000 2.057 56 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 56 K C 2.186 178.826 176.600 0.067 0.000 1.049 56 K CA 1.492 57.813 56.287 0.055 0.000 0.931 56 K CB -0.134 32.374 32.500 0.014 0.000 0.714 56 K HN 0.307 nan 8.250 nan 0.000 0.440 57 A N 0.058 122.912 122.820 0.058 0.000 1.929 57 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 57 A C 1.905 179.588 177.584 0.166 0.000 1.176 57 A CA 1.690 53.773 52.037 0.077 0.000 0.628 57 A CB -0.679 18.342 19.000 0.036 0.000 0.816 57 A HN 0.422 nan 8.150 nan 0.000 0.444 58 H N -0.181 118.973 119.070 0.141 0.000 2.363 58 H HA 0.031 4.586 4.556 -0.001 0.000 0.301 58 H C 2.144 177.589 175.328 0.196 0.000 1.074 58 H CA 1.706 57.908 56.048 0.256 0.000 1.354 58 H CB -0.709 29.357 29.762 0.506 0.000 1.397 58 H HN 0.294 nan 8.280 nan 0.000 0.516 59 G N 0.606 109.425 108.800 0.031 0.000 2.469 59 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.219 59 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.219 59 G C 1.779 176.684 174.900 0.008 0.000 1.150 59 G CA 0.969 46.054 45.100 -0.025 0.000 0.763 59 G HN 0.475 nan 8.290 nan 0.000 0.561 60 K N 0.488 120.915 120.400 0.045 0.000 2.032 60 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 60 K C 2.548 179.178 176.600 0.050 0.000 1.048 60 K CA 1.560 57.878 56.287 0.051 0.000 0.927 60 K CB -0.164 32.366 32.500 0.049 0.000 0.712 60 K HN 0.255 nan 8.250 nan 0.000 0.441 61 K N 0.091 120.524 120.400 0.056 0.000 2.009 61 K HA -0.141 4.178 4.320 -0.001 0.000 0.210 61 K C 2.035 178.656 176.600 0.036 0.000 1.049 61 K CA 1.790 58.120 56.287 0.072 0.000 0.929 61 K CB -0.274 32.314 32.500 0.147 0.000 0.714 61 K HN -0.017 nan 8.250 nan 0.000 0.440 62 V N 1.567 121.448 119.914 -0.056 0.000 2.282 62 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 62 V C 2.407 178.501 176.094 -0.001 0.000 1.057 62 V CA 2.182 64.445 62.300 -0.061 0.000 1.032 62 V CB -0.886 30.835 31.823 -0.170 0.000 0.645 62 V HN 0.416 nan 8.190 nan 0.000 0.447 63 A N 0.149 122.997 122.820 0.045 0.000 1.898 63 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 63 A C 2.089 179.763 177.584 0.151 0.000 1.181 63 A CA 1.869 53.987 52.037 0.136 0.000 0.620 63 A CB -0.665 18.446 19.000 0.184 0.000 0.819 63 A HN 0.574 nan 8.150 nan 0.000 0.442 64 N N 0.656 119.417 118.700 0.102 0.000 2.104 64 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 64 N C 1.890 177.446 175.510 0.076 0.000 1.024 64 N CA 1.674 54.777 53.050 0.089 0.000 0.853 64 N CB -0.619 37.909 38.487 0.069 0.000 1.008 64 N HN 0.464 nan 8.380 nan 0.000 0.424 65 A N 1.130 123.989 122.820 0.064 0.000 1.908 65 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 65 A C 2.398 180.002 177.584 0.034 0.000 1.181 65 A CA 1.007 53.073 52.037 0.048 0.000 0.627 65 A CB -0.755 18.271 19.000 0.043 0.000 0.818 65 A HN 0.240 nan 8.150 nan 0.000 0.445 66 L N -0.733 120.517 121.223 0.046 0.000 2.046 66 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 66 L C 2.467 179.321 176.870 -0.026 0.000 1.077 66 L CA 1.186 56.069 54.840 0.072 0.000 0.747 66 L CB -0.532 41.617 42.059 0.150 0.000 0.896 66 L HN 0.369 nan 8.230 nan 0.000 0.432 67 I N -0.236 120.365 120.570 0.052 0.000 2.226 67 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 67 I C 2.617 178.673 176.117 -0.103 0.000 1.100 67 I CA 1.128 62.408 61.300 -0.034 0.000 1.374 67 I CB -0.193 37.882 38.000 0.126 0.000 1.057 67 I HN 0.242 nan 8.210 nan 0.000 0.413 68 E N 1.327 121.512 120.200 -0.024 0.000 2.085 68 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 68 E C 2.127 178.732 176.600 0.008 0.000 0.994 68 E CA 1.738 58.136 56.400 -0.004 0.000 0.801 68 E CB -0.205 29.535 29.700 0.066 0.000 0.743 68 E HN 0.438 nan 8.360 nan 0.000 0.453 69 A N -0.167 122.670 122.820 0.029 0.000 1.933 69 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 69 A C 2.479 180.094 177.584 0.052 0.000 1.175 69 A CA 1.569 53.660 52.037 0.090 0.000 0.628 69 A CB -0.644 18.427 19.000 0.118 0.000 0.814 69 A HN 0.202 nan 8.150 nan 0.000 0.444 70 V N 0.834 120.646 119.914 -0.170 0.000 2.515 70 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 70 V C 2.031 177.966 176.094 -0.265 0.000 1.058 70 V CA 2.003 64.060 62.300 -0.405 0.000 1.064 70 V CB -0.919 30.411 31.823 -0.821 0.000 0.675 70 V HN 0.533 nan 8.190 nan 0.000 0.461 71 N N -0.562 117.975 118.700 -0.272 0.000 2.459 71 N HA -0.074 4.665 4.740 -0.001 0.000 0.181 71 N C 0.929 176.123 175.510 -0.526 0.000 1.046 71 N CA 0.914 53.731 53.050 -0.389 0.000 0.904 71 N CB -0.150 38.054 38.487 -0.472 0.000 0.964 71 N HN 0.543 nan 8.380 nan 0.000 0.444 72 H N -0.626 118.423 119.070 -0.034 0.000 2.591 72 H HA 0.233 4.788 4.556 -0.002 0.000 0.241 72 H C 1.196 176.522 175.328 -0.004 0.000 1.292 72 H CA -0.316 55.722 56.048 -0.017 0.000 1.022 72 H CB 0.036 29.790 29.762 -0.013 0.000 1.875 72 H HN 0.101 nan 8.280 nan 0.000 0.570 73 I N 0.265 120.862 120.570 0.045 0.000 2.423 73 I HA -0.233 3.936 4.170 -0.001 0.000 0.254 73 I C 1.280 177.432 176.117 0.059 0.000 1.151 73 I CA 1.266 62.597 61.300 0.051 0.000 1.421 73 I CB 0.354 38.339 38.000 -0.026 0.000 1.079 73 I HN 0.100 nan 8.210 nan 0.000 0.431 74 D N 0.409 120.839 120.400 0.051 0.000 2.310 74 D HA -0.111 4.529 4.640 -0.001 0.000 0.212 74 D C 0.551 176.873 176.300 0.037 0.000 0.965 74 D CA 1.148 55.172 54.000 0.040 0.000 0.879 74 D CB -0.024 40.797 40.800 0.035 0.000 0.921 74 D HN 0.358 nan 8.370 nan 0.000 0.510 75 D N -0.470 119.959 120.400 0.049 0.000 2.978 75 D HA 0.100 4.739 4.640 -0.001 0.000 0.268 75 D C 1.234 177.550 176.300 0.026 0.000 1.252 75 D CA -0.159 53.855 54.000 0.024 0.000 0.771 75 D CB 0.118 40.920 40.800 0.005 0.000 1.361 75 D HN -0.030 nan 8.370 nan 0.000 0.558 76 I N 0.038 120.624 120.570 0.028 0.000 2.264 76 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 76 I C 2.442 178.544 176.117 -0.026 0.000 1.111 76 I CA 0.923 62.233 61.300 0.016 0.000 1.382 76 I CB -0.026 37.969 38.000 -0.008 0.000 1.060 76 I HN 0.153 nan 8.210 nan 0.000 0.418 77 S N 0.703 116.378 115.700 -0.041 0.000 2.370 77 S HA -0.167 4.302 4.470 -0.001 0.000 0.226 77 S C 2.169 176.737 174.600 -0.054 0.000 1.033 77 S CA 1.714 59.880 58.200 -0.057 0.000 1.011 77 S CB -0.690 62.477 63.200 -0.055 0.000 0.852 77 S HN 0.577 nan 8.310 nan 0.000 0.457 78 G N 0.257 109.027 108.800 -0.051 0.000 2.422 78 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.218 78 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.218 78 G C 1.481 176.332 174.900 -0.080 0.000 1.146 78 G CA 0.891 45.950 45.100 -0.067 0.000 0.769 78 G HN 0.688 nan 8.290 nan 0.000 0.547 79 A N -0.459 122.322 122.820 -0.065 0.000 2.132 79 A HA 0.495 4.814 4.320 -0.001 0.000 0.213 79 A C 1.801 179.378 177.584 -0.012 0.000 1.154 79 A CA 0.330 52.339 52.037 -0.047 0.000 0.753 79 A CB 0.062 19.090 19.000 0.046 0.000 0.826 79 A HN 0.321 nan 8.150 nan 0.000 0.469 80 L N -0.048 121.158 121.223 -0.028 0.000 3.122 80 L HA 0.069 4.408 4.340 -0.001 0.000 0.274 80 L C 2.099 178.943 176.870 -0.042 0.000 1.222 80 L CA 0.655 55.476 54.840 -0.032 0.000 1.028 80 L CB 0.319 42.342 42.059 -0.061 0.000 1.386 80 L HN 0.463 nan 8.230 nan 0.000 0.578 81 S N 0.866 116.540 115.700 -0.044 0.000 2.387 81 S HA -0.270 4.199 4.470 -0.001 0.000 0.230 81 S C 1.904 176.485 174.600 -0.032 0.000 1.035 81 S CA 1.690 59.862 58.200 -0.047 0.000 1.014 81 S CB -0.250 62.923 63.200 -0.045 0.000 0.836 81 S HN 0.620 nan 8.310 nan 0.000 0.466 82 K N 0.451 120.843 120.400 -0.013 0.000 2.063 82 K HA -0.004 4.316 4.320 -0.001 0.000 0.208 82 K C 1.930 178.546 176.600 0.027 0.000 1.048 82 K CA 1.209 57.499 56.287 0.005 0.000 0.928 82 K CB -0.525 31.985 32.500 0.016 0.000 0.713 82 K HN 0.254 nan 8.250 nan 0.000 0.442 83 L N 1.665 122.916 121.223 0.048 0.000 2.217 83 L HA 0.020 4.359 4.340 -0.001 0.000 0.211 83 L C 2.531 179.494 176.870 0.155 0.000 1.107 83 L CA 1.298 56.222 54.840 0.139 0.000 0.783 83 L CB -0.844 41.283 42.059 0.115 0.000 0.919 83 L HN 0.351 nan 8.230 nan 0.000 0.442 84 S N -0.440 115.266 115.700 0.010 0.000 2.368 84 S HA -0.211 4.259 4.470 -0.001 0.000 0.225 84 S C 1.599 176.164 174.600 -0.058 0.000 1.030 84 S CA 1.752 59.913 58.200 -0.065 0.000 0.999 84 S CB -0.095 63.032 63.200 -0.122 0.000 0.844 84 S HN 0.500 nan 8.310 nan 0.000 0.459 85 D N 0.598 120.976 120.400 -0.037 0.000 2.097 85 D HA -0.083 4.556 4.640 -0.001 0.000 0.195 85 D C 1.877 178.159 176.300 -0.030 0.000 0.989 85 D CA 1.120 55.095 54.000 -0.042 0.000 0.827 85 D CB -0.235 40.548 40.800 -0.028 0.000 0.966 85 D HN 0.268 nan 8.370 nan 0.000 0.456 86 L N 0.010 121.229 121.223 -0.007 0.000 1.994 86 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 86 L C 1.831 178.643 176.870 -0.096 0.000 1.071 86 L CA 2.010 56.817 54.840 -0.056 0.000 0.745 86 L CB -0.552 41.467 42.059 -0.067 0.000 0.892 86 L HN 0.114 nan 8.230 nan 0.000 0.431 87 H N -1.065 117.993 119.070 -0.020 0.000 2.333 87 H HA 0.091 4.646 4.556 -0.002 0.000 0.302 87 H C 2.054 177.373 175.328 -0.015 0.000 1.075 87 H CA 1.592 57.652 56.048 0.020 0.000 1.348 87 H CB -0.258 29.587 29.762 0.138 0.000 1.393 87 H HN 0.494 nan 8.280 nan 0.000 0.509 88 A N 0.042 122.825 122.820 -0.062 0.000 1.878 88 A HA -0.113 4.206 4.320 -0.001 0.000 0.213 88 A C 2.180 179.705 177.584 -0.098 0.000 1.192 88 A CA 1.449 53.270 52.037 -0.359 0.000 0.619 88 A CB -0.251 18.185 19.000 -0.939 0.000 0.837 88 A HN 0.337 nan 8.150 nan 0.000 0.446 89 Q N -0.045 119.708 119.800 -0.078 0.000 2.061 89 Q HA 0.016 4.355 4.340 -0.001 0.000 0.195 89 Q C 1.884 177.890 176.000 0.010 0.000 0.967 89 Q CA 2.021 57.816 55.803 -0.014 0.000 0.829 89 Q CB -0.164 28.555 28.738 -0.030 0.000 0.900 89 Q HN 0.593 nan 8.270 nan 0.000 0.450 90 K N -0.433 119.958 120.400 -0.015 0.000 2.021 90 K HA 0.072 4.391 4.320 -0.001 0.000 0.205 90 K C 1.998 178.592 176.600 -0.011 0.000 1.047 90 K CA 1.163 57.438 56.287 -0.021 0.000 0.943 90 K CB -0.024 32.448 32.500 -0.047 0.000 0.725 90 K HN 0.152 nan 8.250 nan 0.000 0.439 91 L N 0.021 121.231 121.223 -0.021 0.000 2.341 91 L HA 0.081 4.421 4.340 -0.001 0.000 0.214 91 L C 0.203 177.138 176.870 0.108 0.000 1.115 91 L CA -0.017 54.819 54.840 -0.007 0.000 0.820 91 L CB 0.046 42.033 42.059 -0.120 0.000 0.944 91 L HN 0.129 nan 8.230 nan 0.000 0.452 92 R N -0.220 120.376 120.500 0.159 0.000 3.525 92 R HA -0.124 4.215 4.340 -0.001 0.000 0.276 92 R C -0.717 175.767 176.300 0.306 0.000 1.116 92 R CA 0.194 56.453 56.100 0.264 0.000 0.745 92 R CB -2.963 27.447 30.300 0.183 0.000 1.185 92 R HN 0.040 nan 8.270 nan 0.000 0.454 93 V N 1.454 121.505 119.914 0.228 0.000 2.493 93 V HA -0.028 4.091 4.120 -0.001 0.000 0.292 93 V C 1.149 177.398 176.094 0.258 0.000 1.016 93 V CA -0.110 62.194 62.300 0.006 0.000 1.097 93 V CB 0.793 32.500 31.823 -0.194 0.000 0.947 93 V HN 0.222 nan 8.190 nan 0.000 0.479 94 D N 7.661 128.184 120.400 0.205 0.000 2.450 94 D HA 0.056 4.696 4.640 -0.001 0.000 0.247 94 D C -1.412 175.012 176.300 0.206 0.000 1.162 94 D CA -1.658 52.443 54.000 0.168 0.000 0.879 94 D CB 1.741 42.641 40.800 0.167 0.000 1.163 94 D HN 0.252 nan 8.370 nan 0.000 0.472 95 P HA -0.167 nan 4.420 nan 0.000 0.218 95 P C 1.458 178.909 177.300 0.251 0.000 1.146 95 P CA 0.934 64.230 63.100 0.327 0.000 0.813 95 P CB 0.044 31.838 31.700 0.156 0.000 0.778 96 V N -2.920 117.068 119.914 0.123 0.000 2.594 96 V HA -0.185 3.934 4.120 -0.001 0.000 0.253 96 V C 1.846 177.949 176.094 0.015 0.000 1.069 96 V CA 1.818 64.155 62.300 0.063 0.000 1.082 96 V CB -1.371 30.471 31.823 0.032 0.000 0.680 96 V HN 0.056 nan 8.190 nan 0.000 0.469 97 N N 0.679 119.369 118.700 -0.018 0.000 2.244 97 N HA -0.058 4.681 4.740 -0.001 0.000 0.183 97 N C 1.582 176.929 175.510 -0.272 0.000 1.016 97 N CA 1.835 54.779 53.050 -0.177 0.000 0.866 97 N CB -0.486 37.852 38.487 -0.249 0.000 0.980 97 N HN 0.612 nan 8.380 nan 0.000 0.430 98 F N 1.731 121.641 119.950 -0.067 0.000 2.250 98 F HA -0.081 4.445 4.527 -0.003 0.000 0.301 98 F C 2.257 178.009 175.800 -0.081 0.000 1.077 98 F CA 1.008 58.958 58.000 -0.082 0.000 1.348 98 F CB -0.089 38.859 39.000 -0.086 0.000 1.040 98 F HN -0.025 nan 8.300 nan 0.000 0.509 99 K N 0.001 120.436 120.400 0.058 0.000 2.228 99 K HA -0.022 4.297 4.320 -0.001 0.000 0.202 99 K C 1.971 178.524 176.600 -0.079 0.000 1.051 99 K CA 0.738 57.030 56.287 0.008 0.000 0.960 99 K CB -0.148 32.351 32.500 -0.002 0.000 0.743 99 K HN 0.293 nan 8.250 nan 0.000 0.458 100 L N 0.773 121.869 121.223 -0.213 0.000 2.072 100 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 100 L C 2.344 179.102 176.870 -0.187 0.000 1.079 100 L CA 0.510 55.080 54.840 -0.449 0.000 0.752 100 L CB -0.476 41.143 42.059 -0.734 0.000 0.906 100 L HN 0.216 nan 8.230 nan 0.000 0.436 101 L N 0.826 121.975 121.223 -0.123 0.000 2.005 101 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 101 L C 2.428 179.328 176.870 0.050 0.000 1.072 101 L CA 2.346 57.158 54.840 -0.045 0.000 0.744 101 L CB -1.710 40.293 42.059 -0.094 0.000 0.895 101 L HN 0.214 nan 8.230 nan 0.000 0.433 102 G N -0.633 108.202 108.800 0.058 0.000 2.476 102 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.218 102 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.218 102 G C 1.435 176.434 174.900 0.164 0.000 1.164 102 G CA 1.081 46.258 45.100 0.129 0.000 0.768 102 G HN 0.531 nan 8.290 nan 0.000 0.560 103 Q N 0.123 119.987 119.800 0.107 0.000 2.061 103 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 103 Q C 2.489 178.563 176.000 0.123 0.000 0.984 103 Q CA 2.234 58.107 55.803 0.116 0.000 0.846 103 Q CB -1.078 27.732 28.738 0.119 0.000 0.902 103 Q HN 0.415 nan 8.270 nan 0.000 0.421 104 C N -0.241 119.146 119.300 0.144 0.000 2.425 104 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 104 C C 2.401 177.454 174.990 0.105 0.000 1.280 104 C CA 0.612 59.702 59.018 0.119 0.000 1.744 104 C CB -1.472 26.339 27.740 0.118 0.000 1.989 104 C HN 0.665 nan 8.230 nan 0.000 0.491 105 F N 1.252 121.208 119.950 0.010 0.000 2.171 105 F HA -0.085 4.441 4.527 -0.001 0.000 0.300 105 F C 2.065 177.857 175.800 -0.014 0.000 1.090 105 F CA 1.445 59.451 58.000 0.011 0.000 1.293 105 F CB -0.429 38.609 39.000 0.063 0.000 1.013 105 F HN 0.124 nan 8.300 nan 0.000 0.486 106 L N -1.106 120.134 121.223 0.028 0.000 2.056 106 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 106 L C 2.387 179.154 176.870 -0.171 0.000 1.078 106 L CA 0.818 55.595 54.840 -0.106 0.000 0.749 106 L CB -0.765 41.265 42.059 -0.048 0.000 0.901 106 L HN -0.054 nan 8.230 nan 0.000 0.433 107 V N -0.462 119.390 119.914 -0.103 0.000 2.282 107 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 107 V C 2.432 178.417 176.094 -0.182 0.000 1.057 107 V CA 1.797 64.026 62.300 -0.118 0.000 1.032 107 V CB -0.405 31.382 31.823 -0.060 0.000 0.645 107 V HN 0.216 nan 8.190 nan 0.000 0.447 108 V N -0.399 119.388 119.914 -0.212 0.000 2.295 108 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 108 V C 2.404 178.279 176.094 -0.364 0.000 1.049 108 V CA 1.947 64.078 62.300 -0.281 0.000 1.024 108 V CB -0.531 31.100 31.823 -0.319 0.000 0.648 108 V HN 0.417 nan 8.190 nan 0.000 0.447 109 V N 0.472 120.107 119.914 -0.464 0.000 2.343 109 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 109 V C 2.716 178.690 176.094 -0.201 0.000 1.051 109 V CA 2.058 64.147 62.300 -0.351 0.000 1.036 109 V CB -1.216 30.359 31.823 -0.413 0.000 0.654 109 V HN 0.560 nan 8.190 nan 0.000 0.451 110 A N -0.331 122.360 122.820 -0.215 0.000 1.930 110 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 110 A C 2.198 179.660 177.584 -0.203 0.000 1.175 110 A CA 1.743 53.675 52.037 -0.174 0.000 0.627 110 A CB -0.519 18.379 19.000 -0.170 0.000 0.815 110 A HN 0.503 nan 8.150 nan 0.000 0.443 111 I N -1.462 118.944 120.570 -0.274 0.000 2.315 111 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 111 I C 2.150 177.944 176.117 -0.538 0.000 1.117 111 I CA 1.482 62.544 61.300 -0.397 0.000 1.404 111 I CB -0.184 37.526 38.000 -0.483 0.000 1.071 111 I HN 0.440 nan 8.210 nan 0.000 0.419 112 H N -1.949 116.879 119.070 -0.403 0.000 2.639 112 H HA 0.184 4.739 4.556 -0.002 0.000 0.267 112 H C 0.107 174.974 175.328 -0.767 0.000 0.958 112 H CA 0.498 56.202 56.048 -0.574 0.000 1.221 112 H CB 0.474 29.807 29.762 -0.715 0.000 1.446 112 H HN 0.185 nan 8.280 nan 0.000 0.512 113 H N -0.532 118.504 119.070 -0.058 0.000 2.511 113 H HA 0.156 4.711 4.556 -0.002 0.000 0.228 113 H C -2.103 173.181 175.328 -0.073 0.000 1.424 113 H CA -1.624 54.392 56.048 -0.053 0.000 1.321 113 H CB 1.061 30.795 29.762 -0.046 0.000 1.720 113 H HN 0.297 nan 8.280 nan 0.000 0.512 114 P HA -0.164 nan 4.420 nan 0.000 0.215 114 P C 1.939 179.237 177.300 -0.005 0.000 1.157 114 P CA 1.582 64.660 63.100 -0.037 0.000 0.863 114 P CB 0.309 31.971 31.700 -0.063 0.000 0.787 115 S N -0.232 115.473 115.700 0.009 0.000 2.399 115 S HA -0.119 4.350 4.470 -0.001 0.000 0.231 115 S C 2.100 176.713 174.600 0.021 0.000 1.022 115 S CA 1.243 59.451 58.200 0.013 0.000 0.983 115 S CB -1.481 61.728 63.200 0.015 0.000 0.803 115 S HN 0.131 nan 8.310 nan 0.000 0.480 116 A N 0.806 123.648 122.820 0.036 0.000 2.014 116 A HA 0.335 4.654 4.320 -0.001 0.000 0.218 116 A C 1.491 179.086 177.584 0.018 0.000 1.163 116 A CA 0.579 52.630 52.037 0.022 0.000 0.652 116 A CB -0.484 18.523 19.000 0.012 0.000 0.808 116 A HN 0.515 nan 8.150 nan 0.000 0.449 117 L N 2.588 123.821 121.223 0.016 0.000 2.583 117 L HA 0.197 4.536 4.340 -0.001 0.000 0.239 117 L C 0.868 177.764 176.870 0.043 0.000 1.347 117 L CA 0.103 54.951 54.840 0.013 0.000 1.246 117 L CB -0.915 41.119 42.059 -0.041 0.000 1.496 117 L HN 0.383 nan 8.230 nan 0.000 0.413 118 T N -0.791 113.794 114.554 0.051 0.000 2.748 118 T HA 0.178 4.527 4.350 -0.001 0.000 0.304 118 T C -1.443 173.314 174.700 0.096 0.000 1.041 118 T CA -1.113 61.022 62.100 0.057 0.000 1.033 118 T CB 0.266 69.159 68.868 0.041 0.000 0.995 118 T HN 0.207 nan 8.240 nan 0.000 0.536 119 P HA -0.088 nan 4.420 nan 0.000 0.217 119 P C 1.213 178.549 177.300 0.059 0.000 1.148 119 P CA 1.155 64.302 63.100 0.077 0.000 0.828 119 P CB 0.042 31.761 31.700 0.031 0.000 0.783 120 E N -1.091 119.139 120.200 0.051 0.000 2.076 120 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 120 E C 2.008 178.650 176.600 0.070 0.000 0.979 120 E CA 0.646 57.072 56.400 0.043 0.000 0.807 120 E CB -0.865 28.854 29.700 0.032 0.000 0.761 120 E HN -0.022 nan 8.360 nan 0.000 0.454 121 V N 0.832 120.796 119.914 0.084 0.000 2.343 121 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 121 V C 2.255 178.445 176.094 0.161 0.000 1.051 121 V CA 2.231 64.588 62.300 0.095 0.000 1.036 121 V CB -0.599 31.264 31.823 0.067 0.000 0.654 121 V HN 0.446 nan 8.190 nan 0.000 0.451 122 H N 0.252 119.351 119.070 0.047 0.000 2.289 122 H HA -0.233 4.322 4.556 -0.002 0.000 0.296 122 H C 2.284 177.656 175.328 0.074 0.000 1.091 122 H CA 1.576 57.659 56.048 0.058 0.000 1.274 122 H CB 0.041 29.827 29.762 0.040 0.000 1.364 122 H HN 0.414 nan 8.280 nan 0.000 0.490 123 A N 0.260 123.129 122.820 0.082 0.000 1.892 123 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 123 A C 2.619 180.262 177.584 0.098 0.000 1.188 123 A CA 2.210 54.258 52.037 0.018 0.000 0.631 123 A CB -0.935 18.058 19.000 -0.013 0.000 0.822 123 A HN 0.534 nan 8.150 nan 0.000 0.447 124 S N -0.666 115.104 115.700 0.117 0.000 2.383 124 S HA -0.055 4.414 4.470 -0.001 0.000 0.227 124 S C 1.814 176.538 174.600 0.206 0.000 1.026 124 S CA 1.061 59.339 58.200 0.130 0.000 0.981 124 S CB -0.311 62.947 63.200 0.095 0.000 0.818 124 S HN 0.376 nan 8.310 nan 0.000 0.472 125 L N 2.424 123.793 121.223 0.244 0.000 2.017 125 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 125 L C 2.085 179.185 176.870 0.383 0.000 1.073 125 L CA 1.923 56.973 54.840 0.350 0.000 0.745 125 L CB -1.472 40.772 42.059 0.308 0.000 0.894 125 L HN 0.257 nan 8.230 nan 0.000 0.432 126 D N -0.611 119.976 120.400 0.311 0.000 2.106 126 D HA -0.251 4.388 4.640 -0.001 0.000 0.191 126 D C 2.140 178.547 176.300 0.178 0.000 0.997 126 D CA 1.726 55.873 54.000 0.244 0.000 0.834 126 D CB 0.110 41.036 40.800 0.209 0.000 0.956 126 D HN 0.246 nan 8.370 nan 0.000 0.448 127 K N -0.914 119.586 120.400 0.166 0.000 2.063 127 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 127 K C 2.149 178.837 176.600 0.145 0.000 1.048 127 K CA 1.235 57.597 56.287 0.126 0.000 0.928 127 K CB -0.441 32.128 32.500 0.115 0.000 0.713 127 K HN 0.254 nan 8.250 nan 0.000 0.442 128 F N 1.975 121.965 119.950 0.066 0.000 2.075 128 F HA -0.165 4.362 4.527 -0.001 0.000 0.297 128 F C 1.832 177.654 175.800 0.036 0.000 1.113 128 F CA 1.318 59.346 58.000 0.047 0.000 1.218 128 F CB -0.405 38.640 39.000 0.076 0.000 0.984 128 F HN -0.118 nan 8.300 nan 0.000 0.472 129 L N -0.590 120.577 121.223 -0.094 0.000 2.079 129 L HA -0.306 4.033 4.340 -0.001 0.000 0.210 129 L C 2.683 179.444 176.870 -0.182 0.000 1.081 129 L CA 1.346 56.065 54.840 -0.201 0.000 0.752 129 L CB -1.090 41.019 42.059 0.083 0.000 0.896 129 L HN 0.338 nan 8.230 nan 0.000 0.433 130 C N -0.459 118.792 119.300 -0.081 0.000 2.432 130 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 130 C C 3.157 178.066 174.990 -0.135 0.000 1.249 130 C CA 0.750 59.724 59.018 -0.073 0.000 1.725 130 C CB -0.968 26.763 27.740 -0.016 0.000 2.028 130 C HN 0.632 nan 8.230 nan 0.000 0.477 131 A N 0.077 122.807 122.820 -0.150 0.000 1.877 131 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 131 A C 2.295 179.731 177.584 -0.246 0.000 1.186 131 A CA 2.190 54.130 52.037 -0.161 0.000 0.620 131 A CB -0.873 18.061 19.000 -0.109 0.000 0.822 131 A HN 0.355 nan 8.150 nan 0.000 0.443 132 V N -0.007 119.677 119.914 -0.382 0.000 2.332 132 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 132 V C 2.812 178.701 176.094 -0.342 0.000 1.055 132 V CA 2.084 64.144 62.300 -0.400 0.000 1.038 132 V CB -1.432 30.041 31.823 -0.583 0.000 0.651 132 V HN 0.641 nan 8.190 nan 0.000 0.450 133 G N -0.563 108.052 108.800 -0.309 0.000 2.440 133 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 133 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 133 G C 1.768 176.391 174.900 -0.463 0.000 1.154 133 G CA 1.075 45.938 45.100 -0.394 0.000 0.767 133 G HN 0.626 nan 8.290 nan 0.000 0.552 134 A N 0.033 122.681 122.820 -0.287 0.000 1.933 134 A HA 0.082 4.401 4.320 -0.001 0.000 0.218 134 A C 2.616 180.056 177.584 -0.239 0.000 1.175 134 A CA 1.834 53.735 52.037 -0.226 0.000 0.628 134 A CB -0.578 18.336 19.000 -0.144 0.000 0.814 134 A HN 0.263 nan 8.150 nan 0.000 0.444 135 V N -0.397 119.372 119.914 -0.242 0.000 2.261 135 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 135 V C 2.407 178.341 176.094 -0.267 0.000 1.047 135 V CA 1.860 64.032 62.300 -0.213 0.000 1.015 135 V CB -0.737 30.978 31.823 -0.179 0.000 0.642 135 V HN 0.480 nan 8.190 nan 0.000 0.446 136 L N 0.824 121.824 121.223 -0.372 0.000 2.362 136 L HA -0.086 4.253 4.340 -0.001 0.000 0.219 136 L C 2.218 178.802 176.870 -0.477 0.000 1.134 136 L CA 2.287 56.876 54.840 -0.418 0.000 0.807 136 L CB -1.087 40.642 42.059 -0.551 0.000 0.927 136 L HN 0.642 nan 8.230 nan 0.000 0.447 137 T N -5.482 108.757 114.554 -0.524 0.000 3.134 137 T HA 0.317 4.666 4.350 -0.001 0.000 0.260 137 T C 1.692 176.211 174.700 -0.303 0.000 1.027 137 T CA 0.340 62.181 62.100 -0.432 0.000 0.913 137 T CB 0.137 68.879 68.868 -0.209 0.000 1.046 137 T HN 0.114 nan 8.240 nan 0.000 0.553 138 A N 2.221 124.888 122.820 -0.256 0.000 1.972 138 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 138 A C 2.252 179.749 177.584 -0.145 0.000 1.169 138 A CA 1.271 53.213 52.037 -0.158 0.000 0.635 138 A CB -0.549 18.369 19.000 -0.136 0.000 0.810 138 A HN 0.416 nan 8.150 nan 0.000 0.446 139 K N -1.241 119.018 120.400 -0.236 0.000 2.442 139 K HA -0.107 4.213 4.320 -0.001 0.000 0.198 139 K C 1.162 177.695 176.600 -0.112 0.000 1.044 139 K CA 1.017 57.184 56.287 -0.199 0.000 0.948 139 K CB -0.346 32.008 32.500 -0.245 0.000 0.762 139 K HN 0.654 nan 8.250 nan 0.000 0.472 140 Y N 0.085 120.368 120.300 -0.029 0.000 2.420 140 Y HA 0.103 4.653 4.550 -0.000 0.000 0.292 140 Y C 0.877 176.764 175.900 -0.022 0.000 1.119 140 Y CA 0.190 58.279 58.100 -0.019 0.000 1.229 140 Y CB -0.123 38.326 38.460 -0.018 0.000 1.026 140 Y HN -0.107 nan 8.280 nan 0.000 0.554 141 R N 0.000 120.565 120.500 0.109 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.132 56.100 0.053 0.000 0.921 141 R CB 0.000 30.309 30.300 0.014 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535