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 1ge5_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYNGcSSSEQ SALAAAASAA QSYVAESLSY LQTHTAATPR YTTWFGSYIS DATA SEQUENCE SRHSTVLQHY TDMNSNDFSS YSFDcTcTAA GTFAYVYPNR FGTVYLcGAF DATA SEQUENCE WKAPTTGTDS QAGTLVHESS HFTRNGGTKD YAYGQAAAKS LATMDPDKAV DATA SEQUENCE MNADNHEYFS ENNPAQS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.531 174.700 -0.282 0.000 1.109 1 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 2 Y N 0.191 120.532 120.300 0.068 0.000 2.485 2 Y HA 0.792 5.331 4.550 -0.018 0.000 0.345 2 Y C 0.097 176.030 175.900 0.055 0.000 0.998 2 Y CA -0.987 57.172 58.100 0.098 0.000 1.059 2 Y CB 2.191 40.722 38.460 0.118 0.000 1.234 2 Y HN 0.882 nan 8.280 nan 0.000 0.461 3 N N 0.389 119.204 118.700 0.191 0.000 2.504 3 N HA 0.445 5.174 4.740 -0.019 0.000 0.280 3 N C 0.007 175.597 175.510 0.134 0.000 1.052 3 N CA 0.369 53.495 53.050 0.126 0.000 0.887 3 N CB 1.356 39.889 38.487 0.076 0.000 1.323 3 N HN 0.895 nan 8.380 nan 0.000 0.509 4 G N 1.786 110.651 108.800 0.108 0.000 2.221 4 G HA2 -0.234 3.714 3.960 -0.019 0.000 0.265 4 G HA3 -0.234 3.714 3.960 -0.019 0.000 0.265 4 G C -0.161 174.784 174.900 0.075 0.000 1.041 4 G CA 0.314 45.465 45.100 0.084 0.000 0.807 4 G HN 0.650 nan 8.290 nan 0.000 0.502 5 c N 0.724 119.374 118.600 0.083 0.000 2.391 5 c HA 0.872 5.430 4.570 -0.019 0.000 0.339 5 c C 1.227 175.280 174.090 -0.061 0.000 1.205 5 c CA -0.033 56.317 56.329 0.034 0.000 1.937 5 c CB 1.325 43.929 42.510 0.156 0.000 2.341 5 c HN 0.995 nan 8.230 nan 0.000 0.516 6 S N 1.440 117.051 115.700 -0.147 0.000 2.686 6 S HA 0.266 4.725 4.470 -0.019 0.000 0.270 6 S C 1.167 175.667 174.600 -0.166 0.000 1.194 6 S CA 0.200 58.307 58.200 -0.155 0.000 0.990 6 S CB 0.704 63.787 63.200 -0.195 0.000 1.029 6 S HN 0.961 nan 8.310 nan 0.000 0.560 7 S N 0.692 116.306 115.700 -0.143 0.000 2.383 7 S HA -0.107 4.352 4.470 -0.019 0.000 0.227 7 S C 1.891 176.409 174.600 -0.136 0.000 1.026 7 S CA 1.229 59.346 58.200 -0.138 0.000 0.981 7 S CB -1.288 61.851 63.200 -0.102 0.000 0.818 7 S HN 0.638 nan 8.310 nan 0.000 0.472 8 S N 2.124 117.741 115.700 -0.138 0.000 2.356 8 S HA -0.094 4.365 4.470 -0.019 0.000 0.223 8 S C 1.938 176.467 174.600 -0.118 0.000 1.032 8 S CA 1.459 59.587 58.200 -0.120 0.000 1.005 8 S CB -0.438 62.680 63.200 -0.137 0.000 0.867 8 S HN 0.681 nan 8.310 nan 0.000 0.449 9 E N 1.039 121.103 120.200 -0.226 0.000 2.077 9 E HA -0.178 4.160 4.350 -0.019 0.000 0.193 9 E C 2.376 178.987 176.600 0.018 0.000 0.989 9 E CA 0.993 57.261 56.400 -0.219 0.000 0.800 9 E CB -0.150 29.220 29.700 -0.551 0.000 0.746 9 E HN 0.547 nan 8.360 nan 0.000 0.452 10 Q N 0.266 119.992 119.800 -0.125 0.000 2.050 10 Q HA -0.147 4.182 4.340 -0.019 0.000 0.202 10 Q C 2.474 178.408 176.000 -0.110 0.000 0.980 10 Q CA 1.846 57.482 55.803 -0.278 0.000 0.840 10 Q CB -0.070 28.322 28.738 -0.578 0.000 0.898 10 Q HN 0.261 nan 8.270 nan 0.000 0.424 11 S N 0.517 116.171 115.700 -0.076 0.000 2.383 11 S HA -0.056 4.403 4.470 -0.019 0.000 0.227 11 S C 2.177 176.796 174.600 0.032 0.000 1.026 11 S CA 0.786 58.973 58.200 -0.022 0.000 0.981 11 S CB -0.313 62.867 63.200 -0.033 0.000 0.818 11 S HN 0.379 nan 8.310 nan 0.000 0.472 12 A N 1.949 124.811 122.820 0.070 0.000 1.933 12 A HA 0.144 4.452 4.320 -0.019 0.000 0.218 12 A C 2.284 179.953 177.584 0.141 0.000 1.175 12 A CA 1.292 53.404 52.037 0.125 0.000 0.628 12 A CB -0.823 18.320 19.000 0.238 0.000 0.814 12 A HN 0.517 nan 8.150 nan 0.000 0.444 13 L N -0.971 120.343 121.223 0.151 0.000 2.109 13 L HA -0.137 4.192 4.340 -0.019 0.000 0.207 13 L C 3.088 179.963 176.870 0.008 0.000 1.086 13 L CA 0.883 55.716 54.840 -0.012 0.000 0.760 13 L CB -0.476 41.459 42.059 -0.207 0.000 0.910 13 L HN 0.431 nan 8.230 nan 0.000 0.437 14 A N 0.108 122.990 122.820 0.104 0.000 1.877 14 A HA -0.196 4.112 4.320 -0.019 0.000 0.216 14 A C 2.508 180.134 177.584 0.070 0.000 1.186 14 A CA 1.855 53.971 52.037 0.131 0.000 0.620 14 A CB -0.787 18.283 19.000 0.117 0.000 0.822 14 A HN 0.390 nan 8.150 nan 0.000 0.443 15 A N -0.360 122.482 122.820 0.037 0.000 1.930 15 A HA 0.213 4.521 4.320 -0.019 0.000 0.217 15 A C 2.482 180.050 177.584 -0.026 0.000 1.175 15 A CA 1.970 54.006 52.037 -0.001 0.000 0.627 15 A CB -0.935 18.059 19.000 -0.009 0.000 0.815 15 A HN 1.028 nan 8.150 nan 0.000 0.443 16 A N -0.048 122.773 122.820 0.000 0.000 1.877 16 A HA 0.175 4.484 4.320 -0.019 0.000 0.216 16 A C 2.502 180.086 177.584 -0.001 0.000 1.186 16 A CA 2.029 54.064 52.037 -0.003 0.000 0.620 16 A CB -1.007 18.046 19.000 0.088 0.000 0.822 16 A HN 1.026 nan 8.150 nan 0.000 0.443 17 A N -0.704 122.151 122.820 0.059 0.000 1.933 17 A HA -0.092 4.217 4.320 -0.019 0.000 0.218 17 A C 2.494 180.067 177.584 -0.018 0.000 1.175 17 A CA 2.184 54.292 52.037 0.117 0.000 0.628 17 A CB -0.881 18.274 19.000 0.259 0.000 0.814 17 A HN 0.652 nan 8.150 nan 0.000 0.444 18 S N -0.376 115.311 115.700 -0.022 0.000 2.383 18 S HA 0.036 4.495 4.470 -0.019 0.000 0.227 18 S C 2.084 176.592 174.600 -0.153 0.000 1.026 18 S CA 1.438 59.602 58.200 -0.060 0.000 0.981 18 S CB -0.399 62.785 63.200 -0.027 0.000 0.818 18 S HN 0.784 nan 8.310 nan 0.000 0.472 19 A N 0.978 123.676 122.820 -0.203 0.000 1.968 19 A HA 0.422 4.731 4.320 -0.019 0.000 0.217 19 A C 2.411 179.694 177.584 -0.502 0.000 1.169 19 A CA 1.424 53.242 52.037 -0.365 0.000 0.638 19 A CB -1.146 17.620 19.000 -0.390 0.000 0.812 19 A HN 0.738 nan 8.150 nan 0.000 0.446 20 A N -0.803 121.795 122.820 -0.371 0.000 1.898 20 A HA -0.146 4.162 4.320 -0.019 0.000 0.216 20 A C 2.131 179.343 177.584 -0.620 0.000 1.181 20 A CA 1.931 53.731 52.037 -0.395 0.000 0.620 20 A CB -0.507 18.259 19.000 -0.391 0.000 0.819 20 A HN 0.493 nan 8.150 nan 0.000 0.442 21 Q N 0.278 119.680 119.800 -0.663 0.000 2.096 21 Q HA -0.128 4.201 4.340 -0.019 0.000 0.204 21 Q C 2.260 178.151 176.000 -0.181 0.000 0.982 21 Q CA 2.300 57.820 55.803 -0.471 0.000 0.850 21 Q CB -0.386 28.242 28.738 -0.182 0.000 0.901 21 Q HN 0.585 nan 8.270 nan 0.000 0.422 22 S N -0.705 114.905 115.700 -0.150 0.000 2.383 22 S HA -0.111 4.348 4.470 -0.019 0.000 0.227 22 S C 1.479 176.114 174.600 0.057 0.000 1.026 22 S CA 0.882 59.049 58.200 -0.054 0.000 0.981 22 S CB -0.410 62.730 63.200 -0.100 0.000 0.818 22 S HN 0.392 nan 8.310 nan 0.000 0.472 23 Y N 1.798 122.052 120.300 -0.076 0.000 2.089 23 Y HA -0.100 4.440 4.550 -0.016 0.000 0.282 23 Y C 2.623 178.559 175.900 0.060 0.000 1.139 23 Y CA -0.015 58.068 58.100 -0.029 0.000 1.123 23 Y CB -1.211 37.224 38.460 -0.042 0.000 0.980 23 Y HN 0.036 nan 8.280 nan 0.000 0.493 24 V N -0.147 119.917 119.914 0.250 0.000 2.407 24 V HA -0.319 3.790 4.120 -0.019 0.000 0.248 24 V C 2.515 178.793 176.094 0.306 0.000 1.055 24 V CA 1.600 64.117 62.300 0.362 0.000 1.049 24 V CB -1.467 30.529 31.823 0.288 0.000 0.662 24 V HN 0.424 nan 8.190 nan 0.000 0.455 25 A N -0.448 122.485 122.820 0.189 0.000 1.873 25 A HA -0.221 4.088 4.320 -0.019 0.000 0.215 25 A C 2.364 180.045 177.584 0.162 0.000 1.186 25 A CA 1.734 53.870 52.037 0.165 0.000 0.616 25 A CB -0.470 18.597 19.000 0.112 0.000 0.823 25 A HN 0.492 nan 8.150 nan 0.000 0.442 26 E N 0.354 120.643 120.200 0.147 0.000 2.106 26 E HA -0.109 4.230 4.350 -0.019 0.000 0.192 26 E C 2.123 178.818 176.600 0.158 0.000 0.984 26 E CA 1.326 57.810 56.400 0.140 0.000 0.806 26 E CB -0.150 29.617 29.700 0.112 0.000 0.750 26 E HN 0.499 nan 8.360 nan 0.000 0.458 27 S N 0.953 116.724 115.700 0.119 0.000 2.383 27 S HA -0.142 4.316 4.470 -0.019 0.000 0.227 27 S C 1.862 176.526 174.600 0.106 0.000 1.026 27 S CA 0.875 59.116 58.200 0.068 0.000 0.981 27 S CB -0.231 62.890 63.200 -0.132 0.000 0.818 27 S HN 0.225 nan 8.310 nan 0.000 0.472 28 L N 1.562 122.871 121.223 0.144 0.000 2.027 28 L HA 0.008 4.337 4.340 -0.019 0.000 0.206 28 L C 2.424 179.413 176.870 0.198 0.000 1.074 28 L CA 1.933 56.886 54.840 0.187 0.000 0.745 28 L CB -1.160 41.042 42.059 0.238 0.000 0.898 28 L HN 0.273 nan 8.230 nan 0.000 0.433 29 S N -1.605 114.215 115.700 0.200 0.000 2.353 29 S HA -0.320 4.139 4.470 -0.019 0.000 0.222 29 S C 2.150 176.898 174.600 0.248 0.000 1.035 29 S CA 1.629 59.943 58.200 0.189 0.000 1.025 29 S CB -0.776 62.525 63.200 0.168 0.000 0.902 29 S HN 0.619 nan 8.310 nan 0.000 0.440 30 Y N 1.706 122.125 120.300 0.198 0.000 2.114 30 Y HA -0.141 4.403 4.550 -0.009 0.000 0.282 30 Y C 2.040 178.188 175.900 0.413 0.000 1.165 30 Y CA 2.086 60.360 58.100 0.289 0.000 1.148 30 Y CB -0.384 38.138 38.460 0.104 0.000 0.972 30 Y HN 0.268 nan 8.280 nan 0.000 0.504 31 L N -0.147 121.379 121.223 0.506 0.000 2.131 31 L HA -0.248 4.081 4.340 -0.019 0.000 0.210 31 L C 2.398 179.477 176.870 0.348 0.000 1.092 31 L CA 1.435 56.531 54.840 0.427 0.000 0.759 31 L CB -0.509 41.635 42.059 0.141 0.000 0.903 31 L HN 0.373 nan 8.230 nan 0.000 0.435 32 Q N -0.879 119.057 119.800 0.227 0.000 2.187 32 Q HA -0.133 4.196 4.340 -0.019 0.000 0.199 32 Q C 2.178 178.230 176.000 0.086 0.000 0.957 32 Q CA 1.890 57.789 55.803 0.160 0.000 0.857 32 Q CB 0.033 28.841 28.738 0.117 0.000 0.929 32 Q HN 0.620 nan 8.270 nan 0.000 0.453 33 T N -3.218 111.359 114.554 0.039 0.000 3.044 33 T HA -0.010 4.329 4.350 -0.019 0.000 0.255 33 T C 0.311 174.808 174.700 -0.337 0.000 1.073 33 T CA 0.124 62.134 62.100 -0.151 0.000 1.125 33 T CB -0.089 68.644 68.868 -0.225 0.000 0.908 33 T HN 0.131 nan 8.240 nan 0.000 0.480 34 H N 2.519 121.455 119.070 -0.224 0.000 2.787 34 H HA 0.441 4.988 4.556 -0.015 0.000 0.275 34 H C 0.741 175.924 175.328 -0.242 0.000 1.183 34 H CA -0.040 55.836 56.048 -0.288 0.000 1.290 34 H CB 0.569 30.023 29.762 -0.513 0.000 1.438 34 H HN 0.317 nan 8.280 nan 0.000 0.487 35 T N -0.253 114.156 114.554 -0.242 0.000 3.251 35 T HA 0.669 5.007 4.350 -0.019 0.000 0.259 35 T C 0.587 174.925 174.700 -0.603 0.000 0.998 35 T CA -0.284 61.609 62.100 -0.344 0.000 0.905 35 T CB -0.036 68.719 68.868 -0.189 0.000 1.067 35 T HN 0.525 nan 8.240 nan 0.000 0.569 36 A N 0.657 122.980 122.820 -0.828 0.000 2.593 36 A HA 0.911 5.220 4.320 -0.019 0.000 0.290 36 A C -0.237 176.754 177.584 -0.988 0.000 1.126 36 A CA -0.831 50.590 52.037 -1.026 0.000 0.695 36 A CB 0.703 19.434 19.000 -0.447 0.000 1.290 36 A HN 0.696 nan 8.150 nan 0.000 0.414 37 A N 0.631 123.031 122.820 -0.700 0.000 2.511 37 A HA 0.561 4.870 4.320 -0.019 0.000 0.242 37 A C 0.621 178.205 177.584 -0.001 0.000 1.069 37 A CA 0.983 52.925 52.037 -0.158 0.000 0.763 37 A CB -0.673 18.360 19.000 0.056 0.000 1.001 37 A HN 2.033 nan 8.150 nan 0.000 0.498 38 T N 0.056 114.716 114.554 0.178 0.000 2.896 38 T HA 0.673 5.012 4.350 -0.019 0.000 0.297 38 T C -2.191 172.634 174.700 0.207 0.000 1.108 38 T CA -1.309 60.907 62.100 0.193 0.000 1.004 38 T CB 1.926 70.966 68.868 0.286 0.000 1.159 38 T HN 0.304 nan 8.240 nan 0.000 0.499 39 P HA -0.160 nan 4.420 nan 0.000 0.216 39 P C 1.407 178.722 177.300 0.027 0.000 1.150 39 P CA 0.943 64.071 63.100 0.047 0.000 0.837 39 P CB 0.263 31.969 31.700 0.009 0.000 0.786 40 R N -1.089 119.463 120.500 0.087 0.000 2.066 40 R HA -0.184 4.145 4.340 -0.019 0.000 0.232 40 R C 2.615 179.097 176.300 0.302 0.000 1.131 40 R CA 1.307 57.439 56.100 0.054 0.000 0.955 40 R CB -0.945 29.231 30.300 -0.207 0.000 0.851 40 R HN 0.090 nan 8.270 nan 0.000 0.432 41 Y N 1.283 121.836 120.300 0.422 0.000 2.089 41 Y HA -0.242 4.299 4.550 -0.015 0.000 0.282 41 Y C 2.629 178.732 175.900 0.337 0.000 1.139 41 Y CA 2.508 60.962 58.100 0.590 0.000 1.123 41 Y CB -0.680 38.158 38.460 0.629 0.000 0.980 41 Y HN 0.248 nan 8.280 nan 0.000 0.493 42 T N -3.065 111.647 114.554 0.264 0.000 2.833 42 T HA -0.172 4.166 4.350 -0.019 0.000 0.269 42 T C 1.791 176.391 174.700 -0.166 0.000 1.054 42 T CA 1.881 64.025 62.100 0.072 0.000 1.135 42 T CB -1.079 67.895 68.868 0.177 0.000 0.869 42 T HN 0.401 nan 8.240 nan 0.000 0.466 43 T N 0.429 114.789 114.554 -0.324 0.000 2.720 43 T HA -0.062 4.276 4.350 -0.019 0.000 0.268 43 T C 1.250 175.415 174.700 -0.891 0.000 1.037 43 T CA 1.730 63.406 62.100 -0.706 0.000 1.144 43 T CB -0.425 67.808 68.868 -1.058 0.000 0.864 43 T HN 0.729 nan 8.240 nan 0.000 0.444 44 W N -0.883 120.248 121.300 -0.282 0.000 2.683 44 W HA 0.383 5.077 4.660 0.057 0.000 0.267 44 W C 1.157 177.245 176.519 -0.719 0.000 1.243 44 W CA -0.536 56.494 57.345 -0.526 0.000 1.380 44 W CB 0.180 29.208 29.460 -0.719 0.000 1.063 44 W HN 0.111 nan 8.180 nan 0.000 0.599 45 F N 0.397 120.227 119.950 -0.199 0.000 2.683 45 F HA 0.469 4.958 4.527 -0.063 0.000 0.306 45 F C 1.410 177.055 175.800 -0.259 0.000 1.102 45 F CA 0.158 57.945 58.000 -0.355 0.000 1.244 45 F CB 0.034 38.565 39.000 -0.783 0.000 1.029 45 F HN -0.085 nan 8.300 nan 0.000 0.545 46 G N 0.537 109.304 108.800 -0.056 0.000 2.752 46 G HA2 -0.252 3.696 3.960 -0.019 0.000 0.234 46 G HA3 -0.252 3.696 3.960 -0.019 0.000 0.234 46 G C -0.103 174.879 174.900 0.137 0.000 1.367 46 G CA -0.637 44.477 45.100 0.023 0.000 0.879 46 G HN 0.156 nan 8.290 nan 0.000 0.563 47 S N -0.405 115.380 115.700 0.142 0.000 2.642 47 S HA 0.095 4.554 4.470 -0.019 0.000 0.308 47 S C 0.222 175.014 174.600 0.320 0.000 1.255 47 S CA 0.599 58.920 58.200 0.201 0.000 1.057 47 S CB 0.274 63.547 63.200 0.123 0.000 0.785 47 S HN 0.921 nan 8.310 nan 0.000 0.500 48 Y N 3.641 124.095 120.300 0.257 0.000 2.496 48 Y HA 0.440 4.977 4.550 -0.022 0.000 0.334 48 Y C -0.244 175.708 175.900 0.087 0.000 1.080 48 Y CA -0.207 58.023 58.100 0.217 0.000 1.355 48 Y CB 0.216 38.707 38.460 0.051 0.000 1.193 48 Y HN 0.552 nan 8.280 nan 0.000 0.523 49 I N 4.385 124.667 120.570 -0.480 0.000 2.607 49 I HA 0.267 4.426 4.170 -0.019 0.000 0.290 49 I C 0.523 176.313 176.117 -0.546 0.000 1.129 49 I CA -0.114 60.977 61.300 -0.349 0.000 1.042 49 I CB 1.950 39.887 38.000 -0.105 0.000 1.242 49 I HN 0.669 nan 8.210 nan 0.000 0.421 50 S N 3.052 118.523 115.700 -0.381 0.000 2.372 50 S HA -0.233 4.226 4.470 -0.019 0.000 0.227 50 S C 1.904 176.428 174.600 -0.128 0.000 1.044 50 S CA 2.110 60.167 58.200 -0.239 0.000 1.050 50 S CB -0.651 62.500 63.200 -0.082 0.000 0.901 50 S HN 0.913 nan 8.310 nan 0.000 0.447 51 S N 2.328 117.969 115.700 -0.099 0.000 2.370 51 S HA -0.147 4.312 4.470 -0.019 0.000 0.226 51 S C 1.820 176.375 174.600 -0.075 0.000 1.033 51 S CA 1.027 59.190 58.200 -0.063 0.000 1.011 51 S CB -0.430 62.743 63.200 -0.044 0.000 0.852 51 S HN 0.470 nan 8.310 nan 0.000 0.457 52 R N 0.048 120.497 120.500 -0.085 0.000 2.090 52 R HA 0.008 4.336 4.340 -0.019 0.000 0.228 52 R C 2.603 178.838 176.300 -0.108 0.000 1.110 52 R CA 1.266 57.318 56.100 -0.079 0.000 0.973 52 R CB -0.632 29.661 30.300 -0.011 0.000 0.869 52 R HN 0.627 nan 8.270 nan 0.000 0.440 53 H N 0.590 119.531 119.070 -0.215 0.000 2.387 53 H HA -0.023 4.525 4.556 -0.013 0.000 0.299 53 H C 1.536 176.768 175.328 -0.160 0.000 1.090 53 H CA 1.667 57.584 56.048 -0.219 0.000 1.332 53 H CB 0.381 29.884 29.762 -0.432 0.000 1.386 53 H HN 0.068 nan 8.280 nan 0.000 0.516 54 S N -0.345 115.305 115.700 -0.083 0.000 2.368 54 S HA -0.110 4.349 4.470 -0.019 0.000 0.224 54 S C 2.182 176.683 174.600 -0.165 0.000 1.029 54 S CA 1.515 59.664 58.200 -0.085 0.000 0.988 54 S CB -0.281 62.902 63.200 -0.028 0.000 0.838 54 S HN 0.499 nan 8.310 nan 0.000 0.462 55 T N 2.471 116.896 114.554 -0.214 0.000 2.737 55 T HA -0.090 4.249 4.350 -0.019 0.000 0.265 55 T C 2.181 176.493 174.700 -0.646 0.000 1.038 55 T CA 1.578 63.476 62.100 -0.337 0.000 1.144 55 T CB -0.548 68.145 68.868 -0.292 0.000 0.866 55 T HN 0.446 nan 8.240 nan 0.000 0.434 56 V N 0.504 120.065 119.914 -0.588 0.000 2.453 56 V HA 0.004 4.112 4.120 -0.019 0.000 0.247 56 V C 2.345 178.334 176.094 -0.176 0.000 1.048 56 V CA 1.122 63.078 62.300 -0.573 0.000 1.049 56 V CB -1.134 30.116 31.823 -0.956 0.000 0.672 56 V HN 0.309 nan 8.190 nan 0.000 0.457 57 L N 0.641 121.706 121.223 -0.264 0.000 2.017 57 L HA -0.103 4.226 4.340 -0.019 0.000 0.208 57 L C 2.576 179.472 176.870 0.043 0.000 1.073 57 L CA 2.588 57.357 54.840 -0.119 0.000 0.745 57 L CB -1.008 40.913 42.059 -0.230 0.000 0.894 57 L HN 0.483 nan 8.230 nan 0.000 0.432 58 Q N -0.775 119.021 119.800 -0.007 0.000 2.084 58 Q HA -0.225 4.104 4.340 -0.019 0.000 0.202 58 Q C 2.148 178.251 176.000 0.171 0.000 0.978 58 Q CA 2.167 58.013 55.803 0.071 0.000 0.844 58 Q CB -0.426 28.342 28.738 0.051 0.000 0.898 58 Q HN 0.736 nan 8.270 nan 0.000 0.426 59 H N -1.809 117.277 119.070 0.028 0.000 2.289 59 H HA -0.195 4.344 4.556 -0.029 0.000 0.296 59 H C 1.659 176.955 175.328 -0.053 0.000 1.091 59 H CA 1.448 57.474 56.048 -0.036 0.000 1.274 59 H CB -0.088 29.636 29.762 -0.063 0.000 1.364 59 H HN 0.341 nan 8.280 nan 0.000 0.490 60 Y N 0.432 120.871 120.300 0.231 0.000 2.242 60 Y HA -0.184 4.356 4.550 -0.017 0.000 0.291 60 Y C 2.869 178.877 175.900 0.180 0.000 1.137 60 Y CA 1.293 59.519 58.100 0.209 0.000 1.181 60 Y CB -0.242 38.327 38.460 0.181 0.000 0.989 60 Y HN 0.137 nan 8.280 nan 0.000 0.527 61 T N -0.494 114.217 114.554 0.261 0.000 2.746 61 T HA -0.170 4.168 4.350 -0.019 0.000 0.267 61 T C 1.315 176.109 174.700 0.157 0.000 1.039 61 T CA 1.659 63.870 62.100 0.186 0.000 1.142 61 T CB -0.283 68.664 68.868 0.131 0.000 0.866 61 T HN 0.308 nan 8.240 nan 0.000 0.444 62 D N 0.834 121.316 120.400 0.137 0.000 2.123 62 D HA 0.054 4.683 4.640 -0.019 0.000 0.200 62 D C 2.100 178.483 176.300 0.138 0.000 0.976 62 D CA 0.876 54.937 54.000 0.102 0.000 0.831 62 D CB -0.232 40.609 40.800 0.068 0.000 0.974 62 D HN 0.351 nan 8.370 nan 0.000 0.469 63 M N 0.333 120.033 119.600 0.167 0.000 2.229 63 M HA -0.149 4.319 4.480 -0.019 0.000 0.264 63 M C 1.808 178.334 176.300 0.376 0.000 1.063 63 M CA 0.812 56.265 55.300 0.254 0.000 1.114 63 M CB -0.173 32.564 32.600 0.228 0.000 1.387 63 M HN -0.079 nan 8.290 nan 0.000 0.420 64 N N 0.311 119.199 118.700 0.313 0.000 2.188 64 N HA -0.137 4.591 4.740 -0.019 0.000 0.184 64 N C 1.721 177.377 175.510 0.243 0.000 1.018 64 N CA 1.753 54.982 53.050 0.299 0.000 0.858 64 N CB -0.028 38.607 38.487 0.246 0.000 0.989 64 N HN 0.312 nan 8.380 nan 0.000 0.426 65 S N -1.113 114.698 115.700 0.185 0.000 2.481 65 S HA 0.023 4.482 4.470 -0.019 0.000 0.231 65 S C 0.529 175.213 174.600 0.139 0.000 0.996 65 S CA -0.185 58.094 58.200 0.132 0.000 0.942 65 S CB -0.625 62.623 63.200 0.080 0.000 0.768 65 S HN 0.272 nan 8.310 nan 0.000 0.520 66 N N 2.109 120.917 118.700 0.180 0.000 2.508 66 N HA 0.097 4.825 4.740 -0.019 0.000 0.264 66 N C -1.244 174.344 175.510 0.130 0.000 1.216 66 N CA 0.095 53.234 53.050 0.148 0.000 0.943 66 N CB 0.436 38.921 38.487 -0.004 0.000 1.113 66 N HN 0.252 nan 8.380 nan 0.000 0.447 67 D N 2.066 122.507 120.400 0.069 0.000 2.477 67 D HA 0.147 4.776 4.640 -0.019 0.000 0.239 67 D C 0.267 176.475 176.300 -0.153 0.000 1.102 67 D CA -0.573 53.467 54.000 0.066 0.000 0.901 67 D CB -0.026 40.821 40.800 0.079 0.000 1.026 67 D HN 0.294 nan 8.370 nan 0.000 0.515 68 F N 1.303 121.026 119.950 -0.377 0.000 2.192 68 F HA -0.155 4.332 4.527 -0.066 0.000 0.301 68 F C 2.491 178.087 175.800 -0.341 0.000 1.079 68 F CA 0.813 58.369 58.000 -0.741 0.000 1.303 68 F CB -0.373 38.389 39.000 -0.397 0.000 1.024 68 F HN 0.305 nan 8.300 nan 0.000 0.494 69 S N -0.964 114.776 115.700 0.066 0.000 2.515 69 S HA -0.091 4.367 4.470 -0.019 0.000 0.231 69 S C 1.964 176.611 174.600 0.078 0.000 0.987 69 S CA 0.974 59.248 58.200 0.124 0.000 0.936 69 S CB -0.418 62.853 63.200 0.119 0.000 0.766 69 S HN 0.468 nan 8.310 nan 0.000 0.528 70 S N -0.470 115.237 115.700 0.011 0.000 2.540 70 S HA 0.240 4.699 4.470 -0.019 0.000 0.218 70 S C 0.342 174.905 174.600 -0.062 0.000 0.977 70 S CA -0.661 57.540 58.200 0.001 0.000 0.918 70 S CB -0.389 62.830 63.200 0.032 0.000 0.806 70 S HN 0.471 nan 8.310 nan 0.000 0.496 71 Y N 2.286 122.353 120.300 -0.388 0.000 2.550 71 Y HA 0.141 4.667 4.550 -0.040 0.000 0.343 71 Y C 0.632 175.965 175.900 -0.946 0.000 1.245 71 Y CA -0.353 57.302 58.100 -0.741 0.000 1.462 71 Y CB 0.479 38.356 38.460 -0.972 0.000 1.340 71 Y HN 0.167 nan 8.280 nan 0.000 0.604 72 S N 3.667 118.911 115.700 -0.761 0.000 2.422 72 S HA 0.349 4.808 4.470 -0.019 0.000 0.298 72 S C -0.898 173.209 174.600 -0.822 0.000 1.118 72 S CA -0.626 57.171 58.200 -0.671 0.000 1.083 72 S CB -0.011 62.925 63.200 -0.441 0.000 0.971 72 S HN 0.345 nan 8.310 nan 0.000 0.478 73 F N 2.053 121.750 119.950 -0.421 0.000 2.425 73 F HA 0.428 4.935 4.527 -0.034 0.000 0.331 73 F C 0.735 176.403 175.800 -0.220 0.000 1.085 73 F CA -0.696 57.109 58.000 -0.326 0.000 1.028 73 F CB 1.063 39.919 39.000 -0.241 0.000 1.177 73 F HN 0.362 nan 8.300 nan 0.000 0.487 74 D N 1.846 122.232 120.400 -0.023 0.000 2.696 74 D HA 0.274 4.902 4.640 -0.019 0.000 0.251 74 D C -0.904 175.470 176.300 0.124 0.000 1.188 74 D CA -0.338 53.669 54.000 0.012 0.000 0.876 74 D CB 1.753 42.479 40.800 -0.122 0.000 1.334 74 D HN 0.606 nan 8.370 nan 0.000 0.540 75 c N 3.063 121.783 118.600 0.200 0.000 2.563 75 c HA 0.132 4.690 4.570 -0.019 0.000 0.307 75 c C 2.048 176.268 174.090 0.217 0.000 1.371 75 c CA -0.105 56.389 56.329 0.275 0.000 1.772 75 c CB -1.517 41.165 42.510 0.286 0.000 2.283 75 c HN 0.716 nan 8.230 nan 0.000 0.570 76 T N -3.456 111.215 114.554 0.195 0.000 3.067 76 T HA -0.039 4.300 4.350 -0.019 0.000 0.261 76 T C 0.745 175.556 174.700 0.185 0.000 1.110 76 T CA 0.141 62.343 62.100 0.170 0.000 1.113 76 T CB -0.336 68.630 68.868 0.163 0.000 0.917 76 T HN 0.545 nan 8.240 nan 0.000 0.499 77 c N 4.216 122.951 118.600 0.225 0.000 2.566 77 c HA 0.537 5.096 4.570 -0.019 0.000 0.393 77 c C 1.960 176.177 174.090 0.212 0.000 1.309 77 c CA 0.267 56.738 56.329 0.237 0.000 1.801 77 c CB -0.414 42.285 42.510 0.315 0.000 2.493 77 c HN 0.683 nan 8.230 nan 0.000 0.575 78 T N 2.632 117.283 114.554 0.162 0.000 3.044 78 T HA 0.325 4.663 4.350 -0.019 0.000 0.260 78 T C 0.650 175.415 174.700 0.109 0.000 1.019 78 T CA 0.404 62.589 62.100 0.141 0.000 0.921 78 T CB -0.125 68.804 68.868 0.102 0.000 1.053 78 T HN 1.131 nan 8.240 nan 0.000 0.533 79 A N 1.348 124.229 122.820 0.101 0.000 2.524 79 A HA 0.602 4.911 4.320 -0.019 0.000 0.271 79 A C 1.855 179.469 177.584 0.051 0.000 1.097 79 A CA 0.313 52.390 52.037 0.066 0.000 0.791 79 A CB -0.577 18.461 19.000 0.064 0.000 1.028 79 A HN 0.714 nan 8.150 nan 0.000 0.518 80 A N 3.112 125.954 122.820 0.036 0.000 2.024 80 A HA 0.059 4.368 4.320 -0.019 0.000 0.220 80 A C 2.052 179.617 177.584 -0.031 0.000 1.164 80 A CA 2.067 54.112 52.037 0.013 0.000 0.643 80 A CB -0.492 18.518 19.000 0.016 0.000 0.806 80 A HN 1.242 nan 8.150 nan 0.000 0.451 81 G N -1.800 106.991 108.800 -0.014 0.000 2.662 81 G HA2 0.256 4.204 3.960 -0.019 0.000 0.212 81 G HA3 0.256 4.204 3.960 -0.019 0.000 0.212 81 G C 0.630 175.524 174.900 -0.010 0.000 1.141 81 G CA 0.731 45.820 45.100 -0.019 0.000 0.797 81 G HN 0.384 nan 8.290 nan 0.000 0.531 82 T N 0.828 115.389 114.554 0.012 0.000 2.889 82 T HA 0.366 4.705 4.350 -0.019 0.000 0.291 82 T C 0.469 175.181 174.700 0.020 0.000 0.995 82 T CA -0.387 61.761 62.100 0.078 0.000 1.092 82 T CB 1.463 70.394 68.868 0.104 0.000 0.954 82 T HN 0.022 nan 8.240 nan 0.000 0.506 83 F N 1.439 121.383 119.950 -0.010 0.000 2.147 83 F HA 0.472 5.011 4.527 0.020 0.000 0.291 83 F C 1.472 177.227 175.800 -0.075 0.000 1.093 83 F CA 0.731 58.718 58.000 -0.021 0.000 1.263 83 F CB 0.108 39.084 39.000 -0.040 0.000 1.036 83 F HN 0.694 nan 8.300 nan 0.000 0.481 84 A N -1.744 121.156 122.820 0.133 0.000 2.544 84 A HA 0.572 4.881 4.320 -0.019 0.000 0.291 84 A C -2.094 175.540 177.584 0.083 0.000 1.055 84 A CA -0.570 51.457 52.037 -0.016 0.000 0.651 84 A CB 0.364 19.260 19.000 -0.173 0.000 1.296 84 A HN 0.257 nan 8.150 nan 0.000 0.431 85 Y N -1.610 118.671 120.300 -0.032 0.000 2.597 85 Y HA 0.842 5.379 4.550 -0.022 0.000 0.340 85 Y C -0.615 175.229 175.900 -0.093 0.000 1.097 85 Y CA -0.996 57.049 58.100 -0.091 0.000 1.037 85 Y CB 1.295 39.652 38.460 -0.172 0.000 1.305 85 Y HN 1.589 nan 8.280 nan 0.000 0.463 86 V N -1.275 118.615 119.914 -0.041 0.000 3.188 86 V HA 0.594 4.702 4.120 -0.019 0.000 0.305 86 V C -1.900 174.058 176.094 -0.226 0.000 1.232 86 V CA -1.537 60.685 62.300 -0.129 0.000 1.043 86 V CB 1.974 33.640 31.823 -0.262 0.000 1.068 86 V HN 0.870 nan 8.190 nan 0.000 0.439 87 Y N 1.639 122.067 120.300 0.213 0.000 2.342 87 Y HA 0.463 5.006 4.550 -0.012 0.000 0.338 87 Y C -1.742 174.262 175.900 0.173 0.000 0.965 87 Y CA -1.852 56.328 58.100 0.134 0.000 1.159 87 Y CB 1.970 40.515 38.460 0.142 0.000 1.157 87 Y HN 0.459 nan 8.280 nan 0.000 0.486 88 P HA -0.231 nan 4.420 nan 0.000 0.218 88 P C 0.125 177.593 177.300 0.279 0.000 1.152 88 P CA 1.807 65.019 63.100 0.187 0.000 0.857 88 P CB 0.214 31.943 31.700 0.049 0.000 0.787 89 N N -2.002 116.823 118.700 0.209 0.000 2.268 89 N HA 0.108 4.836 4.740 -0.019 0.000 0.204 89 N C 0.144 175.732 175.510 0.129 0.000 1.124 89 N CA -0.023 53.112 53.050 0.140 0.000 0.838 89 N CB 0.100 38.628 38.487 0.069 0.000 0.994 89 N HN -0.039 nan 8.380 nan 0.000 0.489 90 R N 0.744 121.369 120.500 0.207 0.000 2.587 90 R HA 0.189 4.518 4.340 -0.019 0.000 0.283 90 R C -1.037 175.249 176.300 -0.023 0.000 1.472 90 R CA -0.662 55.515 56.100 0.130 0.000 1.578 90 R CB 0.099 30.534 30.300 0.226 0.000 1.130 90 R HN 0.095 nan 8.270 nan 0.000 0.602 91 F N 0.850 120.561 119.950 -0.398 0.000 2.595 91 F HA 0.169 4.681 4.527 -0.024 0.000 0.359 91 F C 1.543 176.749 175.800 -0.991 0.000 1.147 91 F CA 2.048 59.423 58.000 -1.041 0.000 1.341 91 F CB 0.753 39.312 39.000 -0.736 0.000 1.104 91 F HN 0.711 nan 8.300 nan 0.000 0.603 92 G N 2.738 109.811 108.800 -2.878 0.000 2.189 92 G HA2 -0.263 3.686 3.960 -0.019 0.000 0.267 92 G HA3 -0.263 3.686 3.960 -0.019 0.000 0.267 92 G C 0.207 174.372 174.900 -1.225 0.000 0.975 92 G CA 0.418 44.257 45.100 -2.103 0.000 0.644 92 G HN 0.904 nan 8.290 nan 0.000 0.537 93 T N 0.643 114.697 114.554 -0.833 0.000 2.772 93 T HA 0.578 4.916 4.350 -0.019 0.000 0.288 93 T C -0.205 174.183 174.700 -0.521 0.000 0.994 93 T CA -0.376 61.350 62.100 -0.623 0.000 0.951 93 T CB 2.462 71.068 68.868 -0.437 0.000 0.933 93 T HN 0.436 nan 8.240 nan 0.000 0.447 94 V N 4.485 124.028 119.914 -0.618 0.000 2.448 94 V HA 0.412 4.521 4.120 -0.019 0.000 0.295 94 V C -1.156 174.613 176.094 -0.541 0.000 1.025 94 V CA -1.004 61.055 62.300 -0.402 0.000 0.859 94 V CB 1.003 32.772 31.823 -0.091 0.000 0.988 94 V HN 0.805 nan 8.190 nan 0.000 0.431 95 Y N 5.182 125.212 120.300 -0.450 0.000 2.353 95 Y HA 0.630 5.166 4.550 -0.024 0.000 0.340 95 Y C 0.010 175.580 175.900 -0.550 0.000 0.972 95 Y CA -0.681 57.058 58.100 -0.602 0.000 1.157 95 Y CB 1.011 38.688 38.460 -1.306 0.000 1.157 95 Y HN 0.447 nan 8.280 nan 0.000 0.495 96 L N 3.592 124.680 121.223 -0.225 0.000 2.307 96 L HA 0.585 4.914 4.340 -0.019 0.000 0.282 96 L C -0.231 176.591 176.870 -0.080 0.000 1.051 96 L CA -0.248 54.392 54.840 -0.334 0.000 0.804 96 L CB 0.849 42.544 42.059 -0.608 0.000 1.197 96 L HN 0.685 nan 8.230 nan 0.000 0.431 97 c N 0.446 118.989 118.600 -0.096 0.000 2.711 97 c HA 0.518 5.077 4.570 -0.019 0.000 0.410 97 c C 2.006 176.115 174.090 0.032 0.000 1.553 97 c CA -0.060 56.310 56.329 0.068 0.000 1.759 97 c CB 1.052 43.624 42.510 0.103 0.000 2.077 97 c HN 1.021 nan 8.230 nan 0.000 0.483 98 G N 0.504 109.375 108.800 0.118 0.000 2.491 98 G HA2 -0.156 3.792 3.960 -0.019 0.000 0.218 98 G HA3 -0.156 3.792 3.960 -0.019 0.000 0.218 98 G C 1.685 176.569 174.900 -0.027 0.000 1.180 98 G CA 1.383 46.579 45.100 0.160 0.000 0.774 98 G HN 1.019 nan 8.290 nan 0.000 0.562 99 A N 0.094 122.763 122.820 -0.252 0.000 2.024 99 A HA 0.008 4.317 4.320 -0.019 0.000 0.220 99 A C 2.149 179.301 177.584 -0.719 0.000 1.164 99 A CA 1.632 53.318 52.037 -0.585 0.000 0.643 99 A CB -0.552 17.837 19.000 -1.019 0.000 0.806 99 A HN 0.442 nan 8.150 nan 0.000 0.451 100 F N -0.550 118.947 119.950 -0.756 0.000 2.126 100 F HA -0.227 4.275 4.527 -0.042 0.000 0.299 100 F C 1.901 177.385 175.800 -0.526 0.000 1.096 100 F CA 1.919 59.542 58.000 -0.628 0.000 1.255 100 F CB -0.413 38.052 39.000 -0.891 0.000 0.997 100 F HN 0.456 nan 8.300 nan 0.000 0.479 101 W N 0.530 121.858 121.300 0.047 0.000 2.388 101 W HA -0.084 4.577 4.660 0.000 0.000 0.294 101 W C 2.162 178.620 176.519 -0.101 0.000 1.212 101 W CA 0.839 58.173 57.345 -0.018 0.000 1.271 101 W CB -0.492 28.993 29.460 0.042 0.000 1.126 101 W HN -0.174 nan 8.180 nan 0.000 0.535 102 K N 0.056 120.484 120.400 0.045 0.000 2.459 102 K HA 0.187 4.495 4.320 -0.019 0.000 0.193 102 K C 0.878 177.451 176.600 -0.045 0.000 1.030 102 K CA 0.079 56.367 56.287 0.001 0.000 1.026 102 K CB -0.094 32.398 32.500 -0.014 0.000 0.809 102 K HN -0.019 nan 8.250 nan 0.000 0.504 103 A N 3.119 125.875 122.820 -0.108 0.000 2.340 103 A HA 0.280 4.589 4.320 -0.019 0.000 0.268 103 A C -2.180 175.344 177.584 -0.099 0.000 1.100 103 A CA -1.413 50.583 52.037 -0.068 0.000 0.803 103 A CB 0.030 19.023 19.000 -0.013 0.000 1.043 103 A HN -0.036 nan 8.150 nan 0.000 0.488 104 P HA 0.139 nan 4.420 nan 0.000 0.274 104 P C 0.574 177.821 177.300 -0.088 0.000 1.256 104 P CA -0.071 62.998 63.100 -0.051 0.000 0.795 104 P CB 0.496 32.186 31.700 -0.017 0.000 1.038 105 T N -0.591 113.917 114.554 -0.076 0.000 2.643 105 T HA -0.036 4.303 4.350 -0.019 0.000 0.264 105 T C 1.082 175.733 174.700 -0.082 0.000 1.045 105 T CA 1.948 63.990 62.100 -0.096 0.000 1.155 105 T CB -0.664 68.157 68.868 -0.078 0.000 0.863 105 T HN 0.727 nan 8.240 nan 0.000 0.420 106 T N -1.629 112.896 114.554 -0.048 0.000 2.927 106 T HA 0.693 5.032 4.350 -0.019 0.000 0.286 106 T C 0.343 175.092 174.700 0.081 0.000 1.040 106 T CA -0.104 62.008 62.100 0.020 0.000 1.010 106 T CB 2.049 70.890 68.868 -0.044 0.000 1.177 106 T HN 0.674 nan 8.240 nan 0.000 0.546 107 G N 0.342 109.242 108.800 0.167 0.000 2.378 107 G HA2 0.128 4.077 3.960 -0.019 0.000 0.198 107 G HA3 0.128 4.077 3.960 -0.019 0.000 0.198 107 G C -0.499 174.436 174.900 0.058 0.000 1.223 107 G CA -0.405 44.745 45.100 0.084 0.000 1.088 107 G HN 1.029 nan 8.290 nan 0.000 0.530 108 T N 1.738 116.308 114.554 0.027 0.000 2.817 108 T HA 0.506 4.845 4.350 -0.019 0.000 0.293 108 T C -0.014 174.715 174.700 0.048 0.000 0.964 108 T CA 0.884 62.996 62.100 0.021 0.000 1.085 108 T CB 0.906 69.760 68.868 -0.023 0.000 0.921 108 T HN 0.796 nan 8.240 nan 0.000 0.502 109 D N 1.779 122.224 120.400 0.075 0.000 2.689 109 D HA -0.141 4.488 4.640 -0.019 0.000 0.237 109 D C 0.560 176.865 176.300 0.009 0.000 1.148 109 D CA 0.949 54.941 54.000 -0.013 0.000 0.656 109 D CB -1.162 39.649 40.800 0.019 0.000 1.050 109 D HN 0.676 nan 8.370 nan 0.000 0.426 110 S N -1.389 114.314 115.700 0.004 0.000 2.681 110 S HA 0.336 4.794 4.470 -0.019 0.000 0.270 110 S C 1.434 175.985 174.600 -0.082 0.000 1.209 110 S CA -0.631 57.562 58.200 -0.011 0.000 0.988 110 S CB 1.739 64.965 63.200 0.043 0.000 1.006 110 S HN 0.172 nan 8.310 nan 0.000 0.558 111 Q N 0.216 119.871 119.800 -0.242 0.000 2.079 111 Q HA -0.050 4.279 4.340 -0.019 0.000 0.200 111 Q C 2.487 178.498 176.000 0.019 0.000 0.974 111 Q CA 1.402 56.919 55.803 -0.477 0.000 0.840 111 Q CB -0.603 27.663 28.738 -0.787 0.000 0.898 111 Q HN 0.882 nan 8.270 nan 0.000 0.430 112 A N 1.096 123.927 122.820 0.018 0.000 1.898 112 A HA -0.081 4.228 4.320 -0.019 0.000 0.216 112 A C 2.302 180.030 177.584 0.239 0.000 1.181 112 A CA 1.555 53.639 52.037 0.078 0.000 0.620 112 A CB -1.085 17.823 19.000 -0.153 0.000 0.819 112 A HN 0.467 nan 8.150 nan 0.000 0.442 113 G N -1.245 107.711 108.800 0.261 0.000 2.422 113 G HA2 -0.111 3.838 3.960 -0.019 0.000 0.218 113 G HA3 -0.111 3.838 3.960 -0.019 0.000 0.218 113 G C 1.512 176.442 174.900 0.050 0.000 1.140 113 G CA 1.554 46.737 45.100 0.137 0.000 0.775 113 G HN 0.422 nan 8.290 nan 0.000 0.545 114 T N 1.300 115.886 114.554 0.054 0.000 2.833 114 T HA -0.004 4.334 4.350 -0.019 0.000 0.269 114 T C 2.374 177.165 174.700 0.152 0.000 1.054 114 T CA 0.633 62.753 62.100 0.034 0.000 1.135 114 T CB -0.131 68.859 68.868 0.203 0.000 0.869 114 T HN 0.152 nan 8.240 nan 0.000 0.466 115 L N 0.536 121.915 121.223 0.260 0.000 2.093 115 L HA -0.052 4.276 4.340 -0.019 0.000 0.208 115 L C 2.598 179.690 176.870 0.370 0.000 1.085 115 L CA 0.784 55.834 54.840 0.350 0.000 0.755 115 L CB -0.538 41.784 42.059 0.438 0.000 0.904 115 L HN 0.155 nan 8.230 nan 0.000 0.435 116 V N -0.633 119.452 119.914 0.284 0.000 2.358 116 V HA -0.328 3.781 4.120 -0.019 0.000 0.246 116 V C 2.374 178.516 176.094 0.080 0.000 1.047 116 V CA 2.071 64.511 62.300 0.234 0.000 1.035 116 V CB -0.705 31.222 31.823 0.173 0.000 0.658 116 V HN 0.546 nan 8.190 nan 0.000 0.452 117 H N 0.318 119.328 119.070 -0.100 0.000 2.267 117 H HA -0.166 4.340 4.556 -0.083 0.000 0.297 117 H C 2.397 177.497 175.328 -0.381 0.000 1.080 117 H CA 2.028 57.914 56.048 -0.270 0.000 1.278 117 H CB 0.173 29.768 29.762 -0.279 0.000 1.365 117 H HN 0.316 nan 8.280 nan 0.000 0.489 118 E N 0.173 120.418 120.200 0.075 0.000 2.077 118 E HA -0.183 4.156 4.350 -0.019 0.000 0.193 118 E C 2.505 178.883 176.600 -0.371 0.000 0.989 118 E CA 1.089 57.441 56.400 -0.079 0.000 0.800 118 E CB -0.721 28.954 29.700 -0.042 0.000 0.746 118 E HN 0.413 nan 8.360 nan 0.000 0.452 119 S N 1.206 116.824 115.700 -0.138 0.000 2.370 119 S HA -0.170 4.288 4.470 -0.019 0.000 0.226 119 S C 2.090 176.591 174.600 -0.165 0.000 1.033 119 S CA 1.958 60.127 58.200 -0.052 0.000 1.011 119 S CB -0.252 63.118 63.200 0.283 0.000 0.852 119 S HN 0.360 nan 8.310 nan 0.000 0.457 120 S N -0.298 115.237 115.700 -0.275 0.000 2.507 120 S HA -0.076 4.383 4.470 -0.019 0.000 0.235 120 S C 1.599 175.942 174.600 -0.428 0.000 0.988 120 S CA 0.793 58.733 58.200 -0.433 0.000 0.944 120 S CB -0.705 62.092 63.200 -0.672 0.000 0.762 120 S HN 0.654 nan 8.310 nan 0.000 0.526 121 H N 0.624 119.432 119.070 -0.436 0.000 2.470 121 H HA 0.327 4.917 4.556 0.057 0.000 0.289 121 H C -0.009 175.147 175.328 -0.287 0.000 1.033 121 H CA -0.653 55.152 56.048 -0.404 0.000 1.331 121 H CB -0.427 29.071 29.762 -0.440 0.000 1.414 121 H HN 0.496 nan 8.280 nan 0.000 0.545 122 F N 1.648 121.614 119.950 0.026 0.000 2.578 122 F HA -0.093 4.437 4.527 0.005 0.000 0.376 122 F C 2.104 177.901 175.800 -0.005 0.000 1.085 122 F CA 0.219 58.241 58.000 0.036 0.000 1.260 122 F CB 0.868 39.942 39.000 0.122 0.000 1.095 122 F HN 0.090 nan 8.300 nan 0.000 0.573 123 T N -0.140 114.536 114.554 0.203 0.000 2.803 123 T HA -0.259 4.080 4.350 -0.019 0.000 0.269 123 T C 2.014 176.740 174.700 0.044 0.000 1.052 123 T CA 1.319 63.466 62.100 0.078 0.000 1.136 123 T CB -0.282 68.621 68.868 0.059 0.000 0.864 123 T HN 0.677 nan 8.240 nan 0.000 0.467 124 R N 1.219 121.755 120.500 0.061 0.000 2.148 124 R HA 0.011 4.340 4.340 -0.019 0.000 0.227 124 R C 1.373 177.667 176.300 -0.009 0.000 1.103 124 R CA 1.204 57.281 56.100 -0.037 0.000 0.983 124 R CB -0.201 29.975 30.300 -0.207 0.000 0.874 124 R HN 0.371 nan 8.270 nan 0.000 0.451 125 N N -1.052 117.682 118.700 0.056 0.000 2.353 125 N HA 0.065 4.793 4.740 -0.019 0.000 0.185 125 N C 0.754 176.170 175.510 -0.155 0.000 1.098 125 N CA 1.054 54.108 53.050 0.006 0.000 0.872 125 N CB 1.435 39.966 38.487 0.072 0.000 0.970 125 N HN 0.488 nan 8.380 nan 0.000 0.467 126 G N -0.791 107.910 108.800 -0.165 0.000 2.551 126 G HA2 -0.096 3.853 3.960 -0.019 0.000 0.186 126 G HA3 -0.096 3.853 3.960 -0.019 0.000 0.186 126 G C 0.524 175.278 174.900 -0.243 0.000 1.002 126 G CA 0.118 45.033 45.100 -0.309 0.000 0.723 126 G HN 0.496 nan 8.290 nan 0.000 0.481 127 G N 0.940 109.634 108.800 -0.176 0.000 2.350 127 G HA2 0.134 4.083 3.960 -0.019 0.000 0.298 127 G HA3 0.134 4.083 3.960 -0.019 0.000 0.298 127 G C 0.598 175.443 174.900 -0.091 0.000 1.037 127 G CA 1.249 46.297 45.100 -0.087 0.000 1.074 127 G HN 2.153 nan 8.290 nan 0.000 0.511 128 T N -1.848 112.605 114.554 -0.169 0.000 2.795 128 T HA 0.588 4.926 4.350 -0.019 0.000 0.314 128 T C 0.512 175.234 174.700 0.036 0.000 1.069 128 T CA 0.034 62.060 62.100 -0.122 0.000 1.071 128 T CB 1.966 70.622 68.868 -0.353 0.000 0.988 128 T HN 0.357 nan 8.240 nan 0.000 0.543 129 K N 0.302 120.644 120.400 -0.096 0.000 2.316 129 K HA 0.405 4.713 4.320 -0.019 0.000 0.234 129 K C -0.934 175.523 176.600 -0.237 0.000 1.054 129 K CA -0.886 55.235 56.287 -0.277 0.000 0.879 129 K CB 0.963 33.037 32.500 -0.711 0.000 1.252 129 K HN 0.623 nan 8.250 nan 0.000 0.471 130 D N 1.486 121.709 120.400 -0.295 0.000 2.505 130 D HA 0.182 4.811 4.640 -0.019 0.000 0.242 130 D C 0.421 176.633 176.300 -0.146 0.000 1.136 130 D CA -0.004 53.927 54.000 -0.116 0.000 0.954 130 D CB 0.068 40.878 40.800 0.017 0.000 1.002 130 D HN 0.395 nan 8.370 nan 0.000 0.512 131 Y N 0.698 121.043 120.300 0.074 0.000 2.231 131 Y HA 0.159 4.696 4.550 -0.022 0.000 0.294 131 Y C 1.380 177.326 175.900 0.076 0.000 1.120 131 Y CA 0.131 58.272 58.100 0.069 0.000 1.141 131 Y CB 0.581 39.083 38.460 0.071 0.000 1.022 131 Y HN 0.232 nan 8.280 nan 0.000 0.523 132 A N -1.355 121.615 122.820 0.251 0.000 2.449 132 A HA 0.701 5.009 4.320 -0.019 0.000 0.302 132 A C -1.638 176.051 177.584 0.175 0.000 1.048 132 A CA -0.266 51.886 52.037 0.191 0.000 0.708 132 A CB -0.222 18.892 19.000 0.190 0.000 1.274 132 A HN 0.213 nan 8.150 nan 0.000 0.410 133 Y N 0.263 120.659 120.300 0.160 0.000 2.328 133 Y HA 0.743 5.281 4.550 -0.019 0.000 0.336 133 Y C 0.723 176.730 175.900 0.179 0.000 0.960 133 Y CA -0.771 57.426 58.100 0.162 0.000 1.134 133 Y CB 1.208 39.748 38.460 0.132 0.000 1.166 133 Y HN 2.700 nan 8.280 nan 0.000 0.464 134 G N 1.531 110.485 108.800 0.257 0.000 2.617 134 G HA2 -0.085 3.863 3.960 -0.019 0.000 0.686 134 G HA3 -0.085 3.863 3.960 -0.019 0.000 0.686 134 G C 0.131 175.159 174.900 0.213 0.000 1.214 134 G CA -0.135 45.108 45.100 0.239 0.000 0.796 134 G HN 0.986 nan 8.290 nan 0.000 0.654 135 Q N 0.183 119.912 119.800 -0.118 0.000 2.096 135 Q HA -0.177 4.151 4.340 -0.019 0.000 0.204 135 Q C 3.139 179.162 176.000 0.037 0.000 0.982 135 Q CA 2.554 58.206 55.803 -0.251 0.000 0.850 135 Q CB -0.178 28.344 28.738 -0.361 0.000 0.901 135 Q HN 1.069 nan 8.270 nan 0.000 0.422 136 A N 1.143 123.974 122.820 0.019 0.000 1.851 136 A HA -0.189 4.119 4.320 -0.019 0.000 0.216 136 A C 2.314 179.935 177.584 0.062 0.000 1.195 136 A CA 1.956 54.010 52.037 0.028 0.000 0.622 136 A CB -0.953 18.061 19.000 0.022 0.000 0.831 136 A HN 0.433 nan 8.150 nan 0.000 0.444 137 A N -0.380 122.498 122.820 0.095 0.000 1.902 137 A HA 0.162 4.470 4.320 -0.019 0.000 0.217 137 A C 2.525 180.202 177.584 0.155 0.000 1.181 137 A CA 2.232 54.337 52.037 0.115 0.000 0.623 137 A CB -1.081 17.994 19.000 0.127 0.000 0.818 137 A HN 1.132 nan 8.150 nan 0.000 0.443 138 A N -0.257 122.707 122.820 0.241 0.000 1.908 138 A HA -0.187 4.122 4.320 -0.019 0.000 0.218 138 A C 2.135 179.876 177.584 0.262 0.000 1.181 138 A CA 1.883 54.119 52.037 0.332 0.000 0.627 138 A CB -0.450 18.899 19.000 0.581 0.000 0.818 138 A HN 0.529 nan 8.150 nan 0.000 0.445 139 K N -0.227 120.279 120.400 0.177 0.000 2.097 139 K HA -0.072 4.237 4.320 -0.019 0.000 0.206 139 K C 2.408 178.988 176.600 -0.032 0.000 1.049 139 K CA 1.383 57.638 56.287 -0.054 0.000 0.933 139 K CB -0.170 32.217 32.500 -0.189 0.000 0.717 139 K HN 0.452 nan 8.250 nan 0.000 0.442 140 S N 1.537 117.246 115.700 0.015 0.000 2.348 140 S HA -0.144 4.314 4.470 -0.019 0.000 0.221 140 S C 1.836 176.450 174.600 0.023 0.000 1.033 140 S CA 0.987 59.194 58.200 0.012 0.000 1.010 140 S CB -0.248 62.969 63.200 0.028 0.000 0.891 140 S HN 0.176 nan 8.310 nan 0.000 0.442 141 L N 1.744 123.001 121.223 0.057 0.000 2.079 141 L HA -0.058 4.270 4.340 -0.019 0.000 0.210 141 L C 2.260 179.157 176.870 0.045 0.000 1.081 141 L CA 1.742 56.618 54.840 0.059 0.000 0.752 141 L CB -0.736 41.386 42.059 0.105 0.000 0.896 141 L HN 0.285 nan 8.230 nan 0.000 0.433 142 A N -2.593 120.252 122.820 0.042 0.000 2.066 142 A HA -0.146 4.162 4.320 -0.019 0.000 0.218 142 A C 2.347 179.925 177.584 -0.010 0.000 1.157 142 A CA 1.745 53.791 52.037 0.015 0.000 0.670 142 A CB -0.694 18.286 19.000 -0.034 0.000 0.804 142 A HN 0.473 nan 8.150 nan 0.000 0.453 143 T N -2.222 112.321 114.554 -0.018 0.000 3.014 143 T HA 0.237 4.575 4.350 -0.019 0.000 0.250 143 T C 1.607 176.303 174.700 -0.006 0.000 1.060 143 T CA 0.695 62.783 62.100 -0.019 0.000 1.040 143 T CB -0.246 68.600 68.868 -0.037 0.000 0.971 143 T HN 0.374 nan 8.240 nan 0.000 0.497 144 M N 0.048 119.648 119.600 -0.001 0.000 2.556 144 M HA 0.298 4.767 4.480 -0.019 0.000 0.264 144 M C -0.003 176.295 176.300 -0.004 0.000 1.163 144 M CA 0.572 55.871 55.300 -0.001 0.000 1.186 144 M CB 0.710 33.311 32.600 0.001 0.000 1.321 144 M HN 0.007 nan 8.290 nan 0.000 0.485 145 D N -0.386 120.012 120.400 -0.004 0.000 2.411 145 D HA 0.227 4.856 4.640 -0.019 0.000 0.239 145 D C -2.358 173.942 176.300 -0.000 0.000 1.307 145 D CA -1.431 52.559 54.000 -0.017 0.000 0.930 145 D CB 1.261 42.030 40.800 -0.053 0.000 1.395 145 D HN -0.169 nan 8.370 nan 0.000 0.536 146 P HA -0.101 nan 4.420 nan 0.000 0.216 146 P C 0.917 178.248 177.300 0.052 0.000 1.150 146 P CA 0.868 63.997 63.100 0.049 0.000 0.843 146 P CB 0.492 32.224 31.700 0.052 0.000 0.787 147 D N -0.605 119.806 120.400 0.018 0.000 2.123 147 D HA -0.156 4.472 4.640 -0.019 0.000 0.196 147 D C 1.802 178.109 176.300 0.012 0.000 0.992 147 D CA 1.165 55.171 54.000 0.011 0.000 0.833 147 D CB -0.269 40.525 40.800 -0.012 0.000 0.954 147 D HN 0.151 nan 8.370 nan 0.000 0.455 148 K N 0.755 121.121 120.400 -0.058 0.000 2.116 148 K HA 0.088 4.396 4.320 -0.019 0.000 0.203 148 K C 2.083 178.740 176.600 0.096 0.000 1.052 148 K CA 0.646 56.837 56.287 -0.159 0.000 0.952 148 K CB -0.439 31.802 32.500 -0.431 0.000 0.729 148 K HN 0.042 nan 8.250 nan 0.000 0.446 149 A N 1.559 124.452 122.820 0.122 0.000 1.908 149 A HA -0.145 4.164 4.320 -0.019 0.000 0.218 149 A C 2.272 180.074 177.584 0.364 0.000 1.181 149 A CA 2.113 54.285 52.037 0.226 0.000 0.627 149 A CB -0.819 18.288 19.000 0.179 0.000 0.818 149 A HN 0.175 nan 8.150 nan 0.000 0.445 150 V N -4.334 115.756 119.914 0.293 0.000 3.141 150 V HA 0.039 4.148 4.120 -0.019 0.000 0.265 150 V C 1.434 177.777 176.094 0.414 0.000 1.126 150 V CA 1.453 63.894 62.300 0.235 0.000 1.141 150 V CB -0.388 31.419 31.823 -0.025 0.000 0.743 150 V HN 0.385 nan 8.190 nan 0.000 0.492 151 M N 1.236 121.063 119.600 0.378 0.000 2.484 151 M HA 0.380 4.848 4.480 -0.019 0.000 0.307 151 M C 0.317 176.832 176.300 0.357 0.000 1.149 151 M CA 0.039 55.566 55.300 0.378 0.000 0.972 151 M CB -0.656 32.167 32.600 0.371 0.000 1.400 151 M HN 0.560 nan 8.290 nan 0.000 0.508 152 N N 0.378 119.309 118.700 0.385 0.000 2.408 152 N HA 0.380 5.109 4.740 -0.019 0.000 0.280 152 N C 0.744 176.306 175.510 0.087 0.000 1.002 152 N CA 0.135 53.338 53.050 0.255 0.000 0.907 152 N CB 2.134 40.814 38.487 0.321 0.000 1.161 152 N HN 0.107 nan 8.380 nan 0.000 0.488 153 A N 3.578 126.222 122.820 -0.294 0.000 1.908 153 A HA -0.184 4.125 4.320 -0.019 0.000 0.218 153 A C 1.573 178.837 177.584 -0.534 0.000 1.181 153 A CA 1.506 53.103 52.037 -0.733 0.000 0.627 153 A CB -0.303 17.668 19.000 -1.716 0.000 0.818 153 A HN 0.765 nan 8.150 nan 0.000 0.445 154 D N -0.103 120.073 120.400 -0.373 0.000 2.144 154 D HA -0.112 4.517 4.640 -0.019 0.000 0.199 154 D C 1.751 177.755 176.300 -0.494 0.000 0.984 154 D CA 0.933 54.708 54.000 -0.376 0.000 0.834 154 D CB -0.415 40.288 40.800 -0.161 0.000 0.955 154 D HN 0.495 nan 8.370 nan 0.000 0.465 155 N N -0.291 118.351 118.700 -0.097 0.000 2.289 155 N HA -0.148 4.580 4.740 -0.019 0.000 0.184 155 N C 1.434 176.821 175.510 -0.203 0.000 1.016 155 N CA 0.690 53.703 53.050 -0.063 0.000 0.872 155 N CB -0.064 38.490 38.487 0.112 0.000 0.973 155 N HN 0.378 nan 8.380 nan 0.000 0.433 156 H N 0.836 119.881 119.070 -0.043 0.000 2.363 156 H HA -0.020 4.475 4.556 -0.102 0.000 0.301 156 H C 2.067 177.389 175.328 -0.011 0.000 1.074 156 H CA 1.119 57.270 56.048 0.171 0.000 1.354 156 H CB -0.009 29.799 29.762 0.077 0.000 1.397 156 H HN 0.328 nan 8.280 nan 0.000 0.516 157 E N 0.288 120.382 120.200 -0.177 0.000 2.051 157 E HA -0.217 4.121 4.350 -0.019 0.000 0.192 157 E C 1.435 177.746 176.600 -0.480 0.000 0.991 157 E CA 1.297 57.496 56.400 -0.334 0.000 0.799 157 E CB -0.225 29.171 29.700 -0.507 0.000 0.748 157 E HN 0.640 nan 8.360 nan 0.000 0.449 158 Y N -0.903 119.026 120.300 -0.618 0.000 2.274 158 Y HA -0.176 4.430 4.550 0.093 0.000 0.290 158 Y C 2.176 177.274 175.900 -1.337 0.000 1.145 158 Y CA 0.492 57.885 58.100 -1.177 0.000 1.203 158 Y CB -0.190 37.047 38.460 -2.037 0.000 0.984 158 Y HN 0.194 nan 8.280 nan 0.000 0.533 159 F N 0.389 119.728 119.950 -1.018 0.000 2.186 159 F HA -0.189 4.303 4.527 -0.058 0.000 0.299 159 F C 2.250 177.808 175.800 -0.404 0.000 1.090 159 F CA 1.426 59.053 58.000 -0.622 0.000 1.307 159 F CB -0.302 38.480 39.000 -0.363 0.000 1.019 159 F HN -0.181 nan 8.300 nan 0.000 0.489 160 S N 0.170 115.712 115.700 -0.263 0.000 2.371 160 S HA -0.142 4.317 4.470 -0.019 0.000 0.224 160 S C 1.788 175.900 174.600 -0.812 0.000 1.029 160 S CA 1.292 59.248 58.200 -0.406 0.000 0.978 160 S CB -0.343 62.748 63.200 -0.180 0.000 0.833 160 S HN 0.479 nan 8.310 nan 0.000 0.466 161 E N 1.323 121.043 120.200 -0.800 0.000 2.077 161 E HA -0.117 4.222 4.350 -0.019 0.000 0.193 161 E C 0.351 176.715 176.600 -0.393 0.000 0.989 161 E CA 0.475 56.456 56.400 -0.698 0.000 0.800 161 E CB -0.226 29.259 29.700 -0.359 0.000 0.746 161 E HN 0.366 nan 8.360 nan 0.000 0.452 162 N N 1.502 119.981 118.700 -0.368 0.000 2.669 162 N HA -0.204 4.524 4.740 -0.019 0.000 0.266 162 N C -1.482 173.963 175.510 -0.109 0.000 1.024 162 N CA 0.613 53.523 53.050 -0.233 0.000 0.766 162 N CB -1.235 37.049 38.487 -0.338 0.000 0.898 162 N HN 0.289 nan 8.380 nan 0.000 0.548 163 N N 1.053 119.720 118.700 -0.056 0.000 2.542 163 N HA 0.297 5.025 4.740 -0.019 0.000 0.288 163 N C -2.925 172.589 175.510 0.006 0.000 1.115 163 N CA -1.333 51.703 53.050 -0.023 0.000 0.924 163 N CB 1.422 39.893 38.487 -0.027 0.000 1.526 163 N HN -0.012 nan 8.380 nan 0.000 0.515 164 P HA 0.051 nan 4.420 nan 0.000 0.264 164 P C -0.758 176.542 177.300 -0.000 0.000 1.183 164 P CA -0.097 63.004 63.100 0.002 0.000 0.763 164 P CB 0.505 32.203 31.700 -0.003 0.000 0.807 165 A N 3.883 126.694 122.820 -0.016 0.000 2.492 165 A HA 0.158 4.466 4.320 -0.019 0.000 0.254 165 A C 0.111 177.678 177.584 -0.029 0.000 1.091 165 A CA 0.196 52.214 52.037 -0.032 0.000 0.768 165 A CB -0.265 18.718 19.000 -0.028 0.000 1.028 165 A HN 0.557 nan 8.150 nan 0.000 0.498 166 Q N 1.190 120.961 119.800 -0.047 0.000 2.387 166 Q HA 0.544 4.872 4.340 -0.019 0.000 0.273 166 Q C -0.010 175.969 176.000 -0.034 0.000 1.089 166 Q CA -0.743 55.039 55.803 -0.035 0.000 0.824 166 Q CB 2.150 30.865 28.738 -0.040 0.000 1.367 166 Q HN 0.900 nan 8.270 nan 0.000 0.443 167 S N 0.000 115.714 115.700 0.023 0.000 2.498 167 S HA 0.000 4.459 4.470 -0.019 0.000 0.327 167 S CA 0.000 58.255 58.200 0.092 0.000 1.107 167 S CB 0.000 63.259 63.200 0.099 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517