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 2qsd_1_H DATA FIRST_RESID 5 DATA SEQUENCE DNKLFLVYVG GTAPGANIEL HDIRFVVGPS XEETYPAIRK GWFGTQKGLH DATA SEQUENCE LDSFVHLHHV DGYRIHLTSE AXXXPEEKRL YFVNFGXXXX XXXXXEYHDF DATA SEQUENCE TVVVADSPQS AKQLARAQFS XXXXXXXXXX XXXXXXXVDD CLCVDLVDNH DATA SEQUENCE YVTLEFDGEQ QPLVPDWKGY QPLPEG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.274 176.300 -0.043 0.000 2.045 5 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 5 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 6 N N 1.472 120.142 118.700 -0.050 0.000 2.492 6 N HA 0.203 4.943 4.740 -0.000 0.000 0.262 6 N C -0.216 175.212 175.510 -0.135 0.000 1.202 6 N CA 0.275 53.257 53.050 -0.113 0.000 0.926 6 N CB 1.197 39.563 38.487 -0.202 0.000 1.078 6 N HN 0.086 nan 8.380 nan 0.000 0.454 7 K N 1.523 121.803 120.400 -0.200 0.000 2.318 7 K HA 0.397 4.717 4.320 -0.000 0.000 0.249 7 K C -1.259 175.136 176.600 -0.341 0.000 0.942 7 K CA -0.925 55.144 56.287 -0.364 0.000 0.808 7 K CB 1.992 33.959 32.500 -0.888 0.000 1.189 7 K HN 0.225 nan 8.250 nan 0.000 0.428 8 L N 3.157 124.261 121.223 -0.198 0.000 2.276 8 L HA 0.441 4.780 4.340 -0.000 0.000 0.286 8 L C -1.527 175.239 176.870 -0.172 0.000 1.061 8 L CA 0.197 54.988 54.840 -0.082 0.000 0.807 8 L CB 0.023 42.107 42.059 0.041 0.000 1.177 8 L HN 0.424 nan 8.230 nan 0.000 0.429 9 F N 5.935 125.970 119.950 0.141 0.000 2.482 9 F HA 0.456 4.983 4.527 -0.000 0.000 0.331 9 F C -0.305 175.515 175.800 0.033 0.000 1.115 9 F CA -0.976 57.103 58.000 0.133 0.000 0.955 9 F CB 1.682 40.703 39.000 0.036 0.000 1.136 9 F HN 0.318 nan 8.300 nan 0.000 0.452 10 L N 5.258 126.577 121.223 0.161 0.000 2.264 10 L HA 0.736 5.076 4.340 -0.000 0.000 0.289 10 L C -1.124 175.747 176.870 0.002 0.000 1.044 10 L CA -0.897 53.785 54.840 -0.264 0.000 0.807 10 L CB 0.831 42.656 42.059 -0.390 0.000 1.192 10 L HN 0.335 nan 8.230 nan 0.000 0.425 11 V N 6.116 125.973 119.914 -0.095 0.000 2.540 11 V HA 0.329 4.449 4.120 -0.000 0.000 0.302 11 V C -1.133 175.036 176.094 0.125 0.000 1.035 11 V CA -0.606 61.769 62.300 0.126 0.000 0.873 11 V CB 1.481 33.350 31.823 0.077 0.000 0.992 11 V HN 0.693 nan 8.190 nan 0.000 0.428 12 Y N 5.685 126.064 120.300 0.132 0.000 2.385 12 Y HA 0.645 5.195 4.550 -0.000 0.000 0.341 12 Y C -0.106 175.879 175.900 0.141 0.000 0.965 12 Y CA -0.848 57.332 58.100 0.133 0.000 1.180 12 Y CB 1.382 39.989 38.460 0.245 0.000 1.139 12 Y HN 0.515 nan 8.280 nan 0.000 0.502 13 V N 3.152 122.962 119.914 -0.174 0.000 2.815 13 V HA 1.057 5.177 4.120 -0.000 0.000 0.314 13 V C -0.032 175.746 176.094 -0.528 0.000 1.064 13 V CA -0.558 61.547 62.300 -0.325 0.000 0.952 13 V CB 1.504 33.137 31.823 -0.317 0.000 1.020 13 V HN 0.931 nan 8.190 nan 0.000 0.439 14 G N 0.116 108.377 108.800 -0.899 0.000 2.563 14 G HA2 0.921 4.881 3.960 -0.000 0.000 0.302 14 G HA3 0.921 4.881 3.960 -0.000 0.000 0.302 14 G C -0.378 173.679 174.900 -1.404 0.000 1.301 14 G CA -0.252 44.194 45.100 -1.090 0.000 0.965 14 G HN 1.623 nan 8.290 nan 0.000 0.480 15 G N -1.321 107.019 108.800 -0.766 0.000 2.335 15 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 15 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 15 G C -1.038 173.894 174.900 0.054 0.000 1.261 15 G CA 0.383 45.239 45.100 -0.405 0.000 0.871 15 G HN 0.993 nan 8.290 nan 0.000 0.491 16 T N -1.173 113.462 114.554 0.135 0.000 2.950 16 T HA 0.835 5.185 4.350 -0.000 0.000 0.288 16 T C -0.320 174.434 174.700 0.090 0.000 1.035 16 T CA 0.593 62.767 62.100 0.122 0.000 1.028 16 T CB 1.325 70.234 68.868 0.069 0.000 1.109 16 T HN 1.932 nan 8.240 nan 0.000 0.514 17 A N 2.889 125.723 122.820 0.022 0.000 2.539 17 A HA 0.793 5.113 4.320 -0.000 0.000 0.296 17 A C -2.962 174.625 177.584 0.005 0.000 1.073 17 A CA -1.694 50.310 52.037 -0.054 0.000 0.700 17 A CB 1.074 20.030 19.000 -0.074 0.000 1.296 17 A HN 0.647 nan 8.150 nan 0.000 0.405 18 P HA 0.354 nan 4.420 nan 0.000 0.263 18 P C 0.988 178.302 177.300 0.022 0.000 1.195 18 P CA 1.932 65.037 63.100 0.009 0.000 0.762 18 P CB 0.706 32.406 31.700 0.000 0.000 0.799 19 G N 1.832 110.647 108.800 0.025 0.000 2.175 19 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.244 19 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.244 19 G C 0.340 175.263 174.900 0.038 0.000 0.982 19 G CA -0.046 45.071 45.100 0.028 0.000 0.641 19 G HN 0.860 nan 8.290 nan 0.000 0.527 20 A N -0.075 122.774 122.820 0.048 0.000 2.310 20 A HA 0.725 5.045 4.320 -0.000 0.000 0.299 20 A C 1.114 178.732 177.584 0.057 0.000 1.147 20 A CA 0.259 52.333 52.037 0.061 0.000 0.818 20 A CB 0.485 19.536 19.000 0.085 0.000 1.096 20 A HN 0.154 nan 8.150 nan 0.000 0.495 21 N N 0.461 119.196 118.700 0.058 0.000 2.290 21 N HA 0.051 4.790 4.740 -0.000 0.000 0.179 21 N C 0.751 176.299 175.510 0.063 0.000 1.016 21 N CA 1.339 54.422 53.050 0.054 0.000 0.871 21 N CB -0.235 38.281 38.487 0.048 0.000 0.987 21 N HN 0.842 nan 8.380 nan 0.000 0.431 22 I N -1.570 119.048 120.570 0.079 0.000 3.100 22 I HA 0.472 4.642 4.170 -0.000 0.000 0.312 22 I C 0.069 176.247 176.117 0.102 0.000 1.063 22 I CA -1.086 60.270 61.300 0.094 0.000 1.031 22 I CB 1.395 39.462 38.000 0.110 0.000 1.243 22 I HN -0.299 nan 8.210 nan 0.000 0.483 23 E N 1.751 122.015 120.200 0.107 0.000 2.392 23 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 23 E C -1.179 175.433 176.600 0.020 0.000 1.024 23 E CA 0.034 56.473 56.400 0.064 0.000 0.903 23 E CB 0.716 30.468 29.700 0.086 0.000 0.963 23 E HN 0.489 nan 8.360 nan 0.000 0.432 24 L N 3.215 124.432 121.223 -0.010 0.000 2.332 24 L HA 0.550 4.890 4.340 -0.000 0.000 0.269 24 L C -0.584 176.197 176.870 -0.148 0.000 1.016 24 L CA -0.892 54.007 54.840 0.098 0.000 0.809 24 L CB 1.438 43.715 42.059 0.364 0.000 1.280 24 L HN 0.632 nan 8.230 nan 0.000 0.447 25 H N -0.747 118.492 119.070 0.283 0.000 2.771 25 H HA 0.534 5.089 4.556 -0.000 0.000 0.361 25 H C -1.429 174.016 175.328 0.195 0.000 1.108 25 H CA -0.668 55.440 56.048 0.099 0.000 1.201 25 H CB 2.121 31.805 29.762 -0.130 0.000 1.681 25 H HN 0.410 nan 8.280 nan 0.000 0.534 26 D N 1.057 121.632 120.400 0.292 0.000 2.581 26 D HA 0.352 4.991 4.640 -0.000 0.000 0.232 26 D C -0.870 175.522 176.300 0.153 0.000 1.143 26 D CA -0.597 53.557 54.000 0.256 0.000 0.881 26 D CB 1.897 42.905 40.800 0.346 0.000 1.500 26 D HN 0.319 nan 8.370 nan 0.000 0.458 27 I N 2.686 123.290 120.570 0.057 0.000 2.336 27 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 27 I C 0.098 176.069 176.117 -0.242 0.000 0.991 27 I CA -0.639 60.565 61.300 -0.160 0.000 1.227 27 I CB 0.970 38.679 38.000 -0.485 0.000 1.366 27 I HN 0.183 nan 8.210 nan 0.000 0.466 28 R N 5.441 125.792 120.500 -0.247 0.000 2.711 28 R HA 0.577 4.917 4.340 -0.000 0.000 0.284 28 R C -1.230 174.858 176.300 -0.353 0.000 0.968 28 R CA -0.867 55.133 56.100 -0.167 0.000 0.924 28 R CB 1.618 31.910 30.300 -0.014 0.000 1.162 28 R HN 0.254 nan 8.270 nan 0.000 0.465 29 F N 1.159 121.050 119.950 -0.099 0.000 2.427 29 F HA 0.487 5.014 4.527 -0.000 0.000 0.346 29 F C 0.411 176.212 175.800 0.002 0.000 1.120 29 F CA -0.728 57.240 58.000 -0.053 0.000 1.033 29 F CB 1.767 40.708 39.000 -0.099 0.000 1.126 29 F HN 0.169 nan 8.300 nan 0.000 0.462 30 V N 1.112 121.139 119.914 0.187 0.000 3.007 30 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 30 V C -1.280 174.920 176.094 0.177 0.000 1.120 30 V CA -0.962 61.427 62.300 0.148 0.000 0.980 30 V CB 1.623 33.502 31.823 0.094 0.000 1.033 30 V HN 0.406 nan 8.190 nan 0.000 0.429 31 V N 2.251 122.224 119.914 0.099 0.000 2.540 31 V HA 1.020 5.140 4.120 -0.000 0.000 0.302 31 V C 0.592 176.679 176.094 -0.012 0.000 1.035 31 V CA 0.665 62.971 62.300 0.010 0.000 0.873 31 V CB 1.310 33.045 31.823 -0.146 0.000 0.992 31 V HN 1.573 nan 8.190 nan 0.000 0.428 32 G N 4.706 113.519 108.800 0.020 0.000 2.523 32 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 32 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 32 G C -2.989 171.930 174.900 0.032 0.000 1.450 32 G CA -0.586 44.514 45.100 0.000 0.000 0.790 32 G HN 0.400 nan 8.290 nan 0.000 0.496 33 P HA 0.105 nan 4.420 nan 0.000 0.225 33 P C 0.784 178.086 177.300 0.003 0.000 1.156 33 P CA 1.280 64.368 63.100 -0.021 0.000 0.787 33 P CB 0.383 32.062 31.700 -0.036 0.000 0.802 37 E N 1.029 120.920 120.200 -0.515 0.000 2.511 37 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 37 E C 1.518 177.985 176.600 -0.221 0.000 1.066 37 E CA 1.414 57.643 56.400 -0.286 0.000 0.871 37 E CB 0.172 29.763 29.700 -0.182 0.000 0.863 37 E HN 0.242 nan 8.360 nan 0.000 0.520 38 T N -2.506 111.864 114.554 -0.307 0.000 3.060 38 T HA -0.003 4.347 4.350 -0.000 0.000 0.249 38 T C 1.368 176.055 174.700 -0.022 0.000 1.079 38 T CA -0.191 61.819 62.100 -0.151 0.000 1.013 38 T CB -0.136 68.624 68.868 -0.180 0.000 0.975 38 T HN 0.017 nan 8.240 nan 0.000 0.518 39 Y N 2.691 122.896 120.300 -0.158 0.000 2.151 39 Y HA 0.059 4.609 4.550 -0.000 0.000 0.284 39 Y C -0.424 175.419 175.900 -0.095 0.000 1.166 39 Y CA 0.191 58.205 58.100 -0.142 0.000 1.163 39 Y CB -2.120 36.251 38.460 -0.149 0.000 0.974 39 Y HN 0.328 nan 8.280 nan 0.000 0.511 40 P HA -0.153 nan 4.420 nan 0.000 0.215 40 P C 1.556 178.878 177.300 0.036 0.000 1.153 40 P CA 2.435 65.560 63.100 0.041 0.000 0.853 40 P CB -0.134 31.580 31.700 0.024 0.000 0.788 41 A N -1.091 121.750 122.820 0.036 0.000 1.969 41 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 41 A C 2.181 179.793 177.584 0.047 0.000 1.169 41 A CA 1.126 53.187 52.037 0.039 0.000 0.635 41 A CB -1.540 17.483 19.000 0.040 0.000 0.810 41 A HN 0.107 nan 8.150 nan 0.000 0.445 42 I N -0.635 119.959 120.570 0.041 0.000 2.179 42 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 42 I C 2.758 178.899 176.117 0.041 0.000 1.088 42 I CA 1.327 62.644 61.300 0.028 0.000 1.357 42 I CB -0.280 37.713 38.000 -0.012 0.000 1.051 42 I HN 0.290 nan 8.210 nan 0.000 0.409 43 R N 0.536 121.046 120.500 0.016 0.000 2.081 43 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 43 R C 2.311 178.664 176.300 0.088 0.000 1.131 43 R CA 1.212 57.331 56.100 0.033 0.000 0.960 43 R CB -0.382 29.914 30.300 -0.006 0.000 0.856 43 R HN 0.313 nan 8.270 nan 0.000 0.436 44 K N 0.061 120.498 120.400 0.063 0.000 2.097 44 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 44 K C 1.870 178.513 176.600 0.071 0.000 1.049 44 K CA 1.459 57.780 56.287 0.056 0.000 0.933 44 K CB -0.079 32.444 32.500 0.039 0.000 0.717 44 K HN 0.272 nan 8.250 nan 0.000 0.442 45 G N -0.230 108.627 108.800 0.096 0.000 2.939 45 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.210 45 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.210 45 G C -0.170 174.829 174.900 0.165 0.000 1.160 45 G CA -0.569 44.593 45.100 0.104 0.000 0.770 45 G HN 0.336 nan 8.290 nan 0.000 0.543 46 W N 2.463 123.754 121.300 -0.015 0.000 2.368 46 W HA 0.252 4.912 4.660 -0.000 0.000 0.316 46 W C 0.741 177.231 176.519 -0.049 0.000 1.375 46 W CA -1.169 56.151 57.345 -0.042 0.000 1.261 46 W CB 0.321 29.696 29.460 -0.142 0.000 1.298 46 W HN 0.179 nan 8.180 nan 0.000 0.539 47 F N 4.542 124.018 119.950 -0.790 0.000 2.604 47 F HA 0.254 4.781 4.527 -0.000 0.000 0.298 47 F C 0.885 176.227 175.800 -0.763 0.000 1.131 47 F CA 0.730 58.336 58.000 -0.658 0.000 1.457 47 F CB -0.618 38.056 39.000 -0.543 0.000 1.095 47 F HN 0.126 nan 8.300 nan 0.000 0.574 48 G N -0.014 107.425 108.800 -2.268 0.000 3.099 48 G HA2 0.396 4.356 3.960 -0.000 0.000 0.151 48 G HA3 0.396 4.356 3.960 -0.000 0.000 0.151 48 G C -0.884 173.796 174.900 -0.366 0.000 1.265 48 G CA -0.410 43.867 45.100 -1.371 0.000 0.981 48 G HN 0.083 nan 8.290 nan 0.000 0.601 49 T N 1.249 115.810 114.554 0.012 0.000 2.832 49 T HA 0.209 4.559 4.350 -0.000 0.000 0.296 49 T C 1.191 176.015 174.700 0.207 0.000 0.968 49 T CA -0.271 61.886 62.100 0.096 0.000 1.107 49 T CB 1.626 70.522 68.868 0.046 0.000 0.916 49 T HN 0.315 nan 8.240 nan 0.000 0.517 50 Q N 1.609 121.467 119.800 0.096 0.000 2.123 50 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 50 Q C 0.969 176.932 176.000 -0.063 0.000 0.966 50 Q CA 0.843 56.658 55.803 0.022 0.000 0.845 50 Q CB -0.022 28.724 28.738 0.013 0.000 0.907 50 Q HN 0.555 nan 8.270 nan 0.000 0.439 51 K N 0.224 120.604 120.400 -0.033 0.000 2.412 51 K HA 0.134 4.454 4.320 -0.000 0.000 0.284 51 K C 0.460 177.026 176.600 -0.057 0.000 1.046 51 K CA 0.887 57.148 56.287 -0.044 0.000 0.999 51 K CB 0.034 32.523 32.500 -0.019 0.000 0.941 51 K HN 0.352 nan 8.250 nan 0.000 0.474 52 G N 3.259 112.015 108.800 -0.073 0.000 2.176 52 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 52 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 52 G C -0.109 174.729 174.900 -0.103 0.000 0.979 52 G CA 0.067 45.140 45.100 -0.046 0.000 0.641 52 G HN 0.599 nan 8.290 nan 0.000 0.530 53 L N 2.334 123.390 121.223 -0.279 0.000 2.628 53 L HA 0.513 4.853 4.340 -0.000 0.000 0.274 53 L C 0.688 177.284 176.870 -0.456 0.000 1.209 53 L CA 0.401 54.908 54.840 -0.555 0.000 0.930 53 L CB -0.380 41.284 42.059 -0.659 0.000 1.183 53 L HN 0.562 nan 8.230 nan 0.000 0.492 54 H N 2.778 121.521 119.070 -0.546 0.000 2.865 54 H HA 0.676 5.232 4.556 -0.000 0.000 0.372 54 H C -1.230 173.862 175.328 -0.394 0.000 1.173 54 H CA -1.378 54.359 56.048 -0.518 0.000 1.147 54 H CB 0.872 30.193 29.762 -0.735 0.000 1.805 54 H HN 0.482 nan 8.280 nan 0.000 0.553 55 L N 1.642 122.771 121.223 -0.157 0.000 2.292 55 L HA 0.224 4.563 4.340 -0.000 0.000 0.284 55 L C 0.006 177.089 176.870 0.354 0.000 1.065 55 L CA 0.287 55.163 54.840 0.061 0.000 0.806 55 L CB 1.116 43.223 42.059 0.081 0.000 1.175 55 L HN 0.825 nan 8.230 nan 0.000 0.431 56 D N 0.098 120.743 120.400 0.408 0.000 2.455 56 D HA 0.173 4.813 4.640 -0.000 0.000 0.228 56 D C -0.070 176.468 176.300 0.397 0.000 1.070 56 D CA 0.699 54.962 54.000 0.438 0.000 0.881 56 D CB 0.686 41.741 40.800 0.425 0.000 1.087 56 D HN 0.514 nan 8.370 nan 0.000 0.498 57 S N -0.506 115.560 115.700 0.611 0.000 2.611 57 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 57 S C -1.355 173.674 174.600 0.715 0.000 1.131 57 S CA -1.108 57.412 58.200 0.533 0.000 0.826 57 S CB 1.174 64.540 63.200 0.275 0.000 1.095 57 S HN 0.109 nan 8.310 nan 0.000 0.461 58 F N -1.243 119.039 119.950 0.555 0.000 2.713 58 F HA 0.908 5.435 4.527 -0.000 0.000 0.311 58 F C -1.642 174.443 175.800 0.476 0.000 1.141 58 F CA -1.114 57.160 58.000 0.458 0.000 0.939 58 F CB 1.282 40.475 39.000 0.322 0.000 1.325 58 F HN 0.818 nan 8.300 nan 0.000 0.453 59 V N 1.222 121.557 119.914 0.700 0.000 2.711 59 V HA 0.319 4.439 4.120 -0.000 0.000 0.304 59 V C -1.345 175.116 176.094 0.612 0.000 1.097 59 V CA -0.410 62.229 62.300 0.564 0.000 0.906 59 V CB 1.609 33.687 31.823 0.424 0.000 1.015 59 V HN 1.172 nan 8.190 nan 0.000 0.427 60 H N 7.056 126.402 119.070 0.459 0.000 3.082 60 H HA 0.288 4.844 4.556 -0.000 0.000 0.275 60 H C -0.823 174.541 175.328 0.061 0.000 1.032 60 H CA -0.305 55.787 56.048 0.073 0.000 1.477 60 H CB 0.723 30.510 29.762 0.041 0.000 1.520 60 H HN 0.589 nan 8.280 nan 0.000 0.521 61 L N 6.680 127.873 121.223 -0.050 0.000 2.261 61 L HA 0.075 4.415 4.340 -0.000 0.000 0.289 61 L C 0.501 177.195 176.870 -0.293 0.000 1.059 61 L CA -0.263 54.479 54.840 -0.163 0.000 0.816 61 L CB 0.540 42.625 42.059 0.043 0.000 1.191 61 L HN 0.859 nan 8.230 nan 0.000 0.431 62 H N -0.224 118.664 119.070 -0.303 0.000 3.058 62 H HA 0.299 4.855 4.556 -0.000 0.000 0.258 62 H C -0.374 174.764 175.328 -0.316 0.000 1.015 62 H CA -0.420 55.446 56.048 -0.304 0.000 1.210 62 H CB 0.375 29.942 29.762 -0.325 0.000 1.481 62 H HN 0.493 nan 8.280 nan 0.000 0.492 63 H N -0.010 118.916 119.070 -0.240 0.000 2.865 63 H HA 0.628 5.184 4.556 -0.000 0.000 0.362 63 H C -1.590 173.711 175.328 -0.046 0.000 1.114 63 H CA -0.896 55.114 56.048 -0.064 0.000 1.208 63 H CB 2.719 32.479 29.762 -0.003 0.000 1.727 63 H HN 0.073 nan 8.280 nan 0.000 0.534 64 V N 2.885 122.889 119.914 0.149 0.000 2.623 64 V HA 0.170 4.290 4.120 -0.000 0.000 0.304 64 V C -0.538 175.704 176.094 0.247 0.000 1.054 64 V CA -0.979 61.415 62.300 0.157 0.000 0.882 64 V CB 1.726 33.623 31.823 0.123 0.000 1.002 64 V HN 1.015 nan 8.190 nan 0.000 0.424 65 D N 4.002 124.532 120.400 0.217 0.000 2.708 65 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 65 D C 1.290 177.792 176.300 0.338 0.000 1.146 65 D CA 1.980 56.139 54.000 0.266 0.000 0.662 65 D CB -1.128 39.845 40.800 0.287 0.000 1.059 65 D HN 1.535 nan 8.370 nan 0.000 0.428 66 G N -1.583 107.322 108.800 0.175 0.000 2.176 66 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.253 66 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.253 66 G C -0.014 174.746 174.900 -0.235 0.000 0.979 66 G CA 0.213 45.263 45.100 -0.083 0.000 0.641 66 G HN 0.459 nan 8.290 nan 0.000 0.530 67 Y N 0.566 120.922 120.300 0.093 0.000 2.335 67 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 67 Y C 0.872 176.745 175.900 -0.046 0.000 0.977 67 Y CA -0.985 57.161 58.100 0.076 0.000 1.114 67 Y CB 1.127 39.662 38.460 0.124 0.000 1.182 67 Y HN 0.125 nan 8.280 nan 0.000 0.463 68 R N 4.013 124.487 120.500 -0.044 0.000 2.389 68 R HA 0.348 4.688 4.340 -0.000 0.000 0.295 68 R C -0.839 175.290 176.300 -0.285 0.000 1.075 68 R CA -0.242 55.564 56.100 -0.490 0.000 1.005 68 R CB 0.367 30.421 30.300 -0.410 0.000 0.987 68 R HN 0.753 nan 8.270 nan 0.000 0.452 69 I N 5.185 125.544 120.570 -0.352 0.000 2.371 69 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 69 I C 0.365 176.310 176.117 -0.286 0.000 1.028 69 I CA -0.094 61.094 61.300 -0.187 0.000 1.345 69 I CB 0.664 38.598 38.000 -0.109 0.000 1.407 69 I HN 0.420 nan 8.210 nan 0.000 0.501 70 H N 6.976 126.051 119.070 0.008 0.000 2.529 70 H HA 0.604 5.160 4.556 -0.000 0.000 0.348 70 H C -0.778 174.580 175.328 0.049 0.000 1.152 70 H CA -0.688 55.377 56.048 0.028 0.000 1.202 70 H CB 2.300 32.084 29.762 0.037 0.000 1.562 70 H HN 0.355 nan 8.280 nan 0.000 0.515 71 L N 2.294 123.630 121.223 0.189 0.000 2.376 71 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 71 L C -0.093 176.904 176.870 0.210 0.000 0.987 71 L CA -0.610 54.331 54.840 0.169 0.000 0.828 71 L CB 1.975 44.081 42.059 0.078 0.000 1.249 71 L HN 0.670 nan 8.230 nan 0.000 0.409 72 T N -2.267 112.431 114.554 0.241 0.000 2.883 72 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 72 T C 0.523 175.356 174.700 0.221 0.000 1.117 72 T CA -0.675 61.548 62.100 0.204 0.000 1.006 72 T CB 1.879 70.819 68.868 0.120 0.000 1.191 72 T HN 0.278 nan 8.240 nan 0.000 0.508 73 S N 0.096 115.872 115.700 0.126 0.000 2.414 73 S HA 0.092 4.562 4.470 -0.000 0.000 0.227 73 S C 0.516 175.216 174.600 0.167 0.000 1.022 73 S CA 0.693 58.932 58.200 0.064 0.000 0.958 73 S CB -0.178 63.018 63.200 -0.006 0.000 0.797 73 S HN 0.698 nan 8.310 nan 0.000 0.493 74 E N -0.012 120.225 120.200 0.061 0.000 2.221 74 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 74 E C -0.445 175.943 176.600 -0.354 0.000 0.933 74 E CA -0.631 55.710 56.400 -0.098 0.000 0.809 74 E CB 1.694 31.347 29.700 -0.077 0.000 1.190 74 E HN 0.255 nan 8.360 nan 0.000 0.406 80 E N 0.516 120.718 120.200 0.002 0.000 2.266 80 E HA 0.258 4.608 4.350 -0.000 0.000 0.268 80 E C 0.371 176.981 176.600 0.017 0.000 0.879 80 E CA -0.532 55.875 56.400 0.012 0.000 0.762 80 E CB 2.690 32.397 29.700 0.013 0.000 1.199 80 E HN 0.437 nan 8.360 nan 0.000 0.422 81 E N 2.559 122.773 120.200 0.024 0.000 2.028 81 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 81 E C -0.321 176.293 176.600 0.024 0.000 0.984 81 E CA 0.981 57.397 56.400 0.026 0.000 0.800 81 E CB 0.401 30.121 29.700 0.033 0.000 0.758 81 E HN 0.268 nan 8.360 nan 0.000 0.448 82 K N 0.332 120.734 120.400 0.003 0.000 2.259 82 K HA 0.508 4.828 4.320 -0.000 0.000 0.252 82 K C -0.608 175.959 176.600 -0.055 0.000 0.936 82 K CA -0.580 55.689 56.287 -0.031 0.000 0.810 82 K CB 2.383 34.805 32.500 -0.130 0.000 1.143 82 K HN -0.090 nan 8.250 nan 0.000 0.427 83 R N 0.810 121.300 120.500 -0.016 0.000 2.888 83 R HA 0.414 4.754 4.340 -0.000 0.000 0.264 83 R C -1.230 174.973 176.300 -0.161 0.000 1.045 83 R CA -1.111 54.915 56.100 -0.123 0.000 0.962 83 R CB 1.187 31.355 30.300 -0.219 0.000 1.210 83 R HN 0.307 nan 8.270 nan 0.000 0.479 84 L N 1.961 123.025 121.223 -0.265 0.000 2.319 84 L HA 0.315 4.655 4.340 -0.000 0.000 0.280 84 L C -1.388 175.257 176.870 -0.374 0.000 1.099 84 L CA 0.420 55.136 54.840 -0.206 0.000 0.828 84 L CB 0.274 42.228 42.059 -0.176 0.000 1.150 84 L HN 0.434 nan 8.230 nan 0.000 0.442 85 Y N 4.608 124.879 120.300 -0.048 0.000 2.350 85 Y HA 0.362 4.912 4.550 -0.000 0.000 0.338 85 Y C -0.577 175.340 175.900 0.030 0.000 0.961 85 Y CA -0.547 57.534 58.100 -0.032 0.000 1.100 85 Y CB 1.659 40.095 38.460 -0.040 0.000 1.179 85 Y HN 0.478 nan 8.280 nan 0.000 0.454 86 F N 4.364 124.321 119.950 0.012 0.000 2.410 86 F HA 0.690 5.217 4.527 -0.000 0.000 0.349 86 F C -1.160 174.663 175.800 0.038 0.000 1.117 86 F CA -0.938 57.090 58.000 0.047 0.000 1.104 86 F CB 0.607 39.621 39.000 0.023 0.000 1.122 86 F HN 0.160 nan 8.300 nan 0.000 0.483 87 V N 7.098 126.599 119.914 -0.689 0.000 2.407 87 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 87 V C -0.438 175.027 176.094 -1.048 0.000 1.018 87 V CA -0.991 60.885 62.300 -0.707 0.000 0.842 87 V CB 1.391 32.919 31.823 -0.491 0.000 0.996 87 V HN 0.831 nan 8.190 nan 0.000 0.426 88 N N 3.504 121.712 118.700 -0.820 0.000 2.438 88 N HA 0.487 5.227 4.740 -0.000 0.000 0.282 88 N C -1.106 174.173 175.510 -0.386 0.000 1.037 88 N CA -0.458 52.272 53.050 -0.533 0.000 0.942 88 N CB 1.025 39.399 38.487 -0.189 0.000 1.136 88 N HN 0.368 nan 8.380 nan 0.000 0.481 89 F N 0.839 120.773 119.950 -0.026 0.000 2.380 89 F HA 0.439 4.966 4.527 -0.000 0.000 0.325 89 F C 1.439 177.236 175.800 -0.005 0.000 1.136 89 F CA -0.208 57.775 58.000 -0.028 0.000 1.171 89 F CB 0.944 39.920 39.000 -0.039 0.000 1.230 89 F HN 0.362 nan 8.300 nan 0.000 0.554 101 Y N 0.599 120.834 120.300 -0.108 0.000 3.004 101 Y HA -0.186 4.363 4.550 -0.000 0.000 0.160 101 Y C 0.417 176.121 175.900 -0.326 0.000 1.739 101 Y CA 1.377 59.282 58.100 -0.325 0.000 0.959 101 Y CB -2.659 35.553 38.460 -0.414 0.000 1.460 101 Y HN 0.431 nan 8.280 nan 0.000 0.385 102 H N 0.581 119.606 119.070 -0.075 0.000 2.788 102 H HA 0.109 4.665 4.556 -0.000 0.000 0.262 102 H C 1.564 176.941 175.328 0.082 0.000 0.968 102 H CA 0.953 56.994 56.048 -0.012 0.000 1.218 102 H CB 0.578 30.354 29.762 0.024 0.000 1.443 102 H HN 0.446 nan 8.280 nan 0.000 0.478 103 D N 0.251 120.788 120.400 0.227 0.000 2.349 103 D HA -0.002 4.638 4.640 -0.000 0.000 0.224 103 D C 0.195 176.794 176.300 0.498 0.000 1.029 103 D CA 0.038 54.260 54.000 0.370 0.000 0.879 103 D CB -0.168 40.843 40.800 0.353 0.000 0.906 103 D HN 0.419 nan 8.370 nan 0.000 0.528 104 F N -1.728 118.352 119.950 0.216 0.000 2.745 104 F HA 0.709 5.236 4.527 -0.000 0.000 0.316 104 F C -0.969 174.815 175.800 -0.027 0.000 1.155 104 F CA -1.117 56.819 58.000 -0.107 0.000 0.937 104 F CB 1.733 40.633 39.000 -0.166 0.000 1.361 104 F HN -0.212 nan 8.300 nan 0.000 0.472 105 T N 0.260 114.816 114.554 0.003 0.000 2.792 105 T HA 0.680 5.030 4.350 -0.000 0.000 0.303 105 T C -2.240 172.573 174.700 0.188 0.000 1.310 105 T CA -0.520 61.629 62.100 0.082 0.000 1.007 105 T CB 1.760 70.668 68.868 0.066 0.000 1.335 105 T HN 0.767 nan 8.240 nan 0.000 0.504 106 V N 3.132 123.192 119.914 0.242 0.000 2.540 106 V HA 0.825 4.945 4.120 -0.000 0.000 0.302 106 V C -0.009 176.181 176.094 0.161 0.000 1.035 106 V CA -0.604 61.846 62.300 0.251 0.000 0.873 106 V CB 1.240 33.267 31.823 0.339 0.000 0.992 106 V HN 0.889 nan 8.190 nan 0.000 0.428 107 V N 2.415 122.414 119.914 0.142 0.000 3.130 107 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 107 V C -0.744 175.424 176.094 0.123 0.000 1.158 107 V CA -0.898 61.475 62.300 0.122 0.000 1.029 107 V CB 2.198 34.076 31.823 0.091 0.000 1.057 107 V HN 0.458 nan 8.190 nan 0.000 0.436 108 V N 1.998 121.962 119.914 0.084 0.000 2.370 108 V HA 0.937 5.057 4.120 -0.000 0.000 0.283 108 V C 0.469 176.579 176.094 0.026 0.000 1.023 108 V CA 0.601 62.901 62.300 -0.002 0.000 0.857 108 V CB 0.630 32.325 31.823 -0.213 0.000 0.985 108 V HN 1.561 nan 8.190 nan 0.000 0.443 109 A N 3.360 126.235 122.820 0.092 0.000 2.602 109 A HA 0.666 4.986 4.320 -0.000 0.000 0.290 109 A C 0.394 178.041 177.584 0.106 0.000 1.114 109 A CA -0.148 51.917 52.037 0.047 0.000 0.683 109 A CB 1.528 20.489 19.000 -0.066 0.000 1.281 109 A HN 0.694 nan 8.150 nan 0.000 0.416 110 D N -0.133 120.288 120.400 0.035 0.000 2.240 110 D HA 0.051 4.691 4.640 -0.000 0.000 0.206 110 D C 0.751 177.092 176.300 0.069 0.000 0.963 110 D CA 1.455 55.489 54.000 0.057 0.000 0.863 110 D CB 0.016 40.828 40.800 0.021 0.000 0.973 110 D HN 0.769 nan 8.370 nan 0.000 0.501 111 S N -1.142 114.526 115.700 -0.054 0.000 2.595 111 S HA 0.507 4.977 4.470 -0.000 0.000 0.281 111 S C -2.497 171.838 174.600 -0.441 0.000 1.117 111 S CA -1.203 56.931 58.200 -0.111 0.000 0.873 111 S CB 2.501 65.659 63.200 -0.070 0.000 1.108 111 S HN -0.322 nan 8.310 nan 0.000 0.477 112 P HA -0.103 nan 4.420 nan 0.000 0.218 112 P C 1.299 178.407 177.300 -0.320 0.000 1.148 112 P CA 1.330 64.147 63.100 -0.472 0.000 0.822 112 P CB 0.052 31.678 31.700 -0.122 0.000 0.784 113 Q N -0.536 119.146 119.800 -0.197 0.000 2.046 113 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 113 Q C 2.324 178.243 176.000 -0.136 0.000 0.975 113 Q CA 2.006 57.731 55.803 -0.130 0.000 0.836 113 Q CB -0.602 28.088 28.738 -0.080 0.000 0.896 113 Q HN 0.338 nan 8.270 nan 0.000 0.428 114 S N 0.464 116.073 115.700 -0.151 0.000 2.423 114 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 114 S C 2.085 176.595 174.600 -0.151 0.000 1.014 114 S CA 0.698 58.826 58.200 -0.120 0.000 0.965 114 S CB -0.156 62.988 63.200 -0.092 0.000 0.785 114 S HN 0.362 nan 8.310 nan 0.000 0.495 115 A N 2.397 125.046 122.820 -0.285 0.000 1.898 115 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 115 A C 2.259 179.742 177.584 -0.169 0.000 1.181 115 A CA 1.407 53.264 52.037 -0.301 0.000 0.620 115 A CB -0.524 18.058 19.000 -0.697 0.000 0.819 115 A HN 0.549 nan 8.150 nan 0.000 0.442 116 K N -0.506 119.797 120.400 -0.162 0.000 2.097 116 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 116 K C 2.329 178.913 176.600 -0.027 0.000 1.050 116 K CA 1.609 57.844 56.287 -0.087 0.000 0.938 116 K CB -0.188 32.265 32.500 -0.079 0.000 0.718 116 K HN 0.609 nan 8.250 nan 0.000 0.442 117 Q N 0.584 120.363 119.800 -0.036 0.000 2.079 117 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 117 Q C 2.176 178.186 176.000 0.016 0.000 0.974 117 Q CA 1.105 56.904 55.803 -0.006 0.000 0.840 117 Q CB -0.062 28.665 28.738 -0.018 0.000 0.898 117 Q HN 0.274 nan 8.270 nan 0.000 0.430 118 L N 0.074 121.300 121.223 0.005 0.000 2.093 118 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 118 L C 2.429 179.337 176.870 0.064 0.000 1.085 118 L CA 0.848 55.707 54.840 0.030 0.000 0.755 118 L CB -0.424 41.647 42.059 0.021 0.000 0.904 118 L HN 0.213 nan 8.230 nan 0.000 0.435 119 A N -0.052 122.807 122.820 0.066 0.000 1.930 119 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 119 A C 2.354 180.097 177.584 0.266 0.000 1.175 119 A CA 1.324 53.446 52.037 0.142 0.000 0.627 119 A CB -0.398 18.624 19.000 0.037 0.000 0.815 119 A HN 0.296 nan 8.150 nan 0.000 0.443 120 R N -0.555 120.060 120.500 0.192 0.000 2.096 120 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 120 R C 2.258 178.618 176.300 0.100 0.000 1.127 120 R CA 1.130 57.318 56.100 0.145 0.000 0.968 120 R CB -0.371 29.979 30.300 0.083 0.000 0.861 120 R HN 0.491 nan 8.270 nan 0.000 0.440 121 A N 0.547 123.421 122.820 0.089 0.000 2.168 121 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 121 A C 1.650 179.281 177.584 0.078 0.000 1.152 121 A CA 0.844 52.925 52.037 0.073 0.000 0.716 121 A CB -0.091 18.941 19.000 0.054 0.000 0.794 121 A HN 0.319 nan 8.150 nan 0.000 0.465 122 Q N -2.098 117.763 119.800 0.101 0.000 2.425 122 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 122 Q C 1.366 177.403 176.000 0.061 0.000 0.933 122 Q CA 0.264 56.116 55.803 0.081 0.000 0.939 122 Q CB -0.071 28.730 28.738 0.104 0.000 1.044 122 Q HN 0.779 nan 8.270 nan 0.000 0.513 123 F N 1.084 120.979 119.950 -0.091 0.000 2.053 123 F HA -0.102 4.425 4.527 -0.000 0.000 0.292 123 F C 1.121 176.873 175.800 -0.081 0.000 1.125 123 F CA 1.066 58.978 58.000 -0.146 0.000 1.193 123 F CB 0.098 38.965 39.000 -0.221 0.000 0.996 123 F HN -0.102 nan 8.300 nan 0.000 0.470 143 D N 1.945 122.352 120.400 0.011 0.000 2.588 143 D HA 0.648 5.288 4.640 -0.000 0.000 0.268 143 D C -1.035 175.251 176.300 -0.023 0.000 1.176 143 D CA -0.295 53.706 54.000 0.002 0.000 1.080 143 D CB 2.163 42.964 40.800 0.001 0.000 1.186 143 D HN 0.587 nan 8.370 nan 0.000 0.619 144 D N -0.803 119.567 120.400 -0.049 0.000 2.738 144 D HA 0.416 5.056 4.640 -0.000 0.000 0.237 144 D C -1.261 174.996 176.300 -0.071 0.000 1.123 144 D CA -0.476 53.501 54.000 -0.039 0.000 0.856 144 D CB 1.290 42.084 40.800 -0.010 0.000 1.552 144 D HN 0.454 nan 8.370 nan 0.000 0.480 145 C N 3.075 122.360 119.300 -0.025 0.000 2.889 145 C HA 0.921 5.381 4.460 -0.000 0.000 0.307 145 C C -1.633 173.424 174.990 0.112 0.000 1.251 145 C CA -0.845 58.175 59.018 0.003 0.000 1.593 145 C CB 0.465 28.193 27.740 -0.020 0.000 2.104 145 C HN 0.607 nan 8.230 nan 0.000 0.476 146 L N 3.008 124.345 121.223 0.191 0.000 2.386 146 L HA 0.703 5.043 4.340 -0.000 0.000 0.271 146 L C -0.409 176.507 176.870 0.076 0.000 0.993 146 L CA -0.091 54.843 54.840 0.156 0.000 0.819 146 L CB 1.479 43.649 42.059 0.185 0.000 1.294 146 L HN 1.140 nan 8.230 nan 0.000 0.414 147 C N 5.335 124.599 119.300 -0.060 0.000 2.394 147 C HA 0.594 5.054 4.460 -0.000 0.000 0.362 147 C C 0.148 174.927 174.990 -0.351 0.000 1.268 147 C CA -0.562 58.224 59.018 -0.387 0.000 1.828 147 C CB -0.293 27.223 27.740 -0.373 0.000 2.442 147 C HN 0.575 nan 8.230 nan 0.000 0.549 148 V N 8.429 128.077 119.914 -0.443 0.000 2.258 148 V HA 0.267 4.387 4.120 -0.000 0.000 0.258 148 V C 0.513 176.428 176.094 -0.297 0.000 1.121 148 V CA 0.254 62.299 62.300 -0.425 0.000 0.942 148 V CB 0.382 31.830 31.823 -0.626 0.000 1.170 148 V HN 0.994 nan 8.190 nan 0.000 0.487 149 D N 2.958 123.227 120.400 -0.218 0.000 2.403 149 D HA 0.105 4.745 4.640 -0.000 0.000 0.280 149 D C 0.369 176.607 176.300 -0.103 0.000 1.091 149 D CA -0.017 53.908 54.000 -0.125 0.000 0.884 149 D CB 0.870 41.613 40.800 -0.095 0.000 1.427 149 D HN 0.407 nan 8.370 nan 0.000 0.504 150 L N 1.682 122.807 121.223 -0.164 0.000 2.372 150 L HA 0.541 4.880 4.340 -0.000 0.000 0.274 150 L C -1.696 175.076 176.870 -0.163 0.000 0.988 150 L CA -0.757 53.928 54.840 -0.260 0.000 0.833 150 L CB 2.060 43.932 42.059 -0.312 0.000 1.236 150 L HN -0.223 nan 8.230 nan 0.000 0.410 151 V N 3.396 123.243 119.914 -0.112 0.000 2.524 151 V HA 0.285 4.405 4.120 -0.000 0.000 0.297 151 V C -0.808 175.310 176.094 0.040 0.000 1.035 151 V CA -0.781 61.507 62.300 -0.020 0.000 0.867 151 V CB 1.647 33.485 31.823 0.024 0.000 1.004 151 V HN 0.827 nan 8.190 nan 0.000 0.426 152 D N 4.320 124.742 120.400 0.037 0.000 2.697 152 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 152 D C 0.768 177.131 176.300 0.104 0.000 1.167 152 D CA 1.130 55.178 54.000 0.079 0.000 0.656 152 D CB -0.939 39.931 40.800 0.117 0.000 1.025 152 D HN 0.849 nan 8.370 nan 0.000 0.419 153 N N -0.895 117.772 118.700 -0.054 0.000 2.741 153 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 153 N C -0.647 174.653 175.510 -0.350 0.000 1.115 153 N CA 1.110 54.044 53.050 -0.194 0.000 0.724 153 N CB -1.215 37.175 38.487 -0.162 0.000 1.090 153 N HN 0.631 nan 8.380 nan 0.000 0.558 154 H N -0.948 118.026 119.070 -0.161 0.000 2.589 154 H HA 0.408 4.964 4.556 -0.000 0.000 0.351 154 H C -0.516 174.711 175.328 -0.169 0.000 1.074 154 H CA -0.375 55.623 56.048 -0.084 0.000 1.203 154 H CB 0.683 30.439 29.762 -0.010 0.000 1.558 154 H HN 0.013 nan 8.280 nan 0.000 0.522 155 Y N 1.394 121.750 120.300 0.095 0.000 2.304 155 Y HA 0.304 4.854 4.550 -0.000 0.000 0.328 155 Y C 0.061 175.995 175.900 0.057 0.000 1.123 155 Y CA -0.579 57.549 58.100 0.046 0.000 1.218 155 Y CB 1.005 39.475 38.460 0.018 0.000 1.207 155 Y HN 0.322 nan 8.280 nan 0.000 0.495 156 V N 3.880 123.885 119.914 0.150 0.000 2.364 156 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 156 V C 0.001 176.151 176.094 0.094 0.000 1.036 156 V CA -0.601 61.752 62.300 0.089 0.000 0.880 156 V CB 0.752 32.575 31.823 0.000 0.000 0.991 156 V HN 0.898 nan 8.190 nan 0.000 0.460 157 T N 3.741 118.368 114.554 0.122 0.000 2.912 157 T HA 0.838 5.188 4.350 -0.000 0.000 0.288 157 T C -0.802 173.994 174.700 0.159 0.000 1.030 157 T CA -0.798 61.372 62.100 0.116 0.000 1.020 157 T CB 1.764 70.695 68.868 0.105 0.000 1.056 157 T HN 0.286 nan 8.240 nan 0.000 0.480 158 L N 1.395 122.710 121.223 0.154 0.000 2.346 158 L HA 0.646 4.986 4.340 -0.000 0.000 0.276 158 L C -0.038 177.035 176.870 0.340 0.000 1.006 158 L CA -0.815 54.158 54.840 0.221 0.000 0.817 158 L CB 2.017 44.142 42.059 0.110 0.000 1.272 158 L HN 0.792 nan 8.230 nan 0.000 0.421 159 E N 2.715 123.149 120.200 0.390 0.000 2.218 159 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 159 E C -1.550 175.207 176.600 0.261 0.000 0.879 159 E CA -0.788 55.816 56.400 0.339 0.000 0.762 159 E CB 1.727 31.623 29.700 0.327 0.000 1.166 159 E HN 0.429 nan 8.360 nan 0.000 0.415 160 F N 5.337 125.298 119.950 0.018 0.000 2.506 160 F HA 0.098 4.625 4.527 -0.000 0.000 0.371 160 F C 0.548 176.275 175.800 -0.121 0.000 1.078 160 F CA 0.493 58.288 58.000 -0.342 0.000 1.195 160 F CB 0.689 39.404 39.000 -0.474 0.000 1.099 160 F HN 0.549 nan 8.300 nan 0.000 0.548 161 D N 2.369 122.300 120.400 -0.781 0.000 2.490 161 D HA 0.173 4.813 4.640 -0.000 0.000 0.246 161 D C 1.362 177.276 176.300 -0.643 0.000 1.196 161 D CA 0.593 54.294 54.000 -0.497 0.000 0.812 161 D CB 0.081 40.809 40.800 -0.119 0.000 1.191 161 D HN 0.816 nan 8.370 nan 0.000 0.531 162 G N 0.499 108.674 108.800 -1.042 0.000 2.217 162 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 162 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 162 G C 0.059 174.776 174.900 -0.304 0.000 0.990 162 G CA 0.149 44.869 45.100 -0.632 0.000 0.627 162 G HN 0.418 nan 8.290 nan 0.000 0.522 163 E N 1.083 121.114 120.200 -0.282 0.000 2.392 163 E HA 0.328 4.678 4.350 -0.000 0.000 0.264 163 E C 0.208 176.688 176.600 -0.201 0.000 1.024 163 E CA 0.077 56.293 56.400 -0.307 0.000 0.903 163 E CB 0.373 29.668 29.700 -0.675 0.000 0.963 163 E HN 0.321 nan 8.360 nan 0.000 0.432 164 Q N 1.917 121.631 119.800 -0.144 0.000 2.248 164 Q HA 0.291 4.631 4.340 -0.000 0.000 0.263 164 Q C -0.783 175.191 176.000 -0.043 0.000 1.007 164 Q CA -0.467 55.306 55.803 -0.049 0.000 0.877 164 Q CB 2.077 30.804 28.738 -0.019 0.000 1.315 164 Q HN 0.493 nan 8.270 nan 0.000 0.454 165 Q N 1.989 121.786 119.800 -0.005 0.000 2.269 165 Q HA 0.369 4.709 4.340 -0.000 0.000 0.263 165 Q C -2.461 173.538 176.000 -0.002 0.000 0.983 165 Q CA -1.657 54.129 55.803 -0.028 0.000 0.777 165 Q CB 1.703 30.347 28.738 -0.157 0.000 1.273 165 Q HN 0.301 nan 8.270 nan 0.000 0.440 166 P HA 0.009 nan 4.420 nan 0.000 0.268 166 P C -0.410 176.921 177.300 0.051 0.000 1.204 166 P CA -0.112 63.003 63.100 0.025 0.000 0.768 166 P CB 0.673 32.383 31.700 0.015 0.000 0.842 167 L N 4.107 125.377 121.223 0.079 0.000 2.391 167 L HA 0.142 4.482 4.340 -0.000 0.000 0.249 167 L C 0.170 177.164 176.870 0.207 0.000 1.308 167 L CA -0.286 54.652 54.840 0.163 0.000 1.209 167 L CB -0.421 41.725 42.059 0.145 0.000 1.401 167 L HN 0.222 nan 8.230 nan 0.000 0.416 168 V N 0.808 120.801 119.914 0.131 0.000 2.914 168 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 168 V C -2.619 173.419 176.094 -0.094 0.000 1.084 168 V CA -2.571 59.690 62.300 -0.065 0.000 0.963 168 V CB 1.565 33.334 31.823 -0.089 0.000 1.025 168 V HN 0.251 nan 8.190 nan 0.000 0.432 169 P HA 0.219 nan 4.420 nan 0.000 0.266 169 P C -0.172 177.061 177.300 -0.111 0.000 1.195 169 P CA 0.200 63.163 63.100 -0.228 0.000 0.768 169 P CB 0.528 31.994 31.700 -0.391 0.000 0.838 170 D N 0.568 120.919 120.400 -0.081 0.000 2.149 170 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 170 D C 0.078 176.321 176.300 -0.096 0.000 0.972 170 D CA 1.321 55.284 54.000 -0.061 0.000 0.835 170 D CB 0.040 40.841 40.800 0.002 0.000 0.966 170 D HN 0.440 nan 8.370 nan 0.000 0.476 171 W N 0.812 121.796 121.300 -0.527 0.000 3.256 171 W HA 0.331 4.991 4.660 -0.000 0.000 0.324 171 W C -1.584 174.773 176.519 -0.270 0.000 1.196 171 W CA -0.901 56.215 57.345 -0.382 0.000 1.206 171 W CB 1.179 30.375 29.460 -0.441 0.000 1.385 171 W HN -0.346 nan 8.180 nan 0.000 0.522 172 K N 4.371 124.136 120.400 -1.059 0.000 2.477 172 K HA 0.968 5.288 4.320 -0.000 0.000 0.255 172 K C -0.245 175.382 176.600 -1.621 0.000 0.952 172 K CA -0.473 55.110 56.287 -1.172 0.000 0.826 172 K CB 2.429 34.621 32.500 -0.514 0.000 1.331 172 K HN 0.927 nan 8.250 nan 0.000 0.437 173 G N 0.709 108.778 108.800 -1.218 0.000 2.579 173 G HA2 0.081 4.041 3.960 -0.000 0.000 0.080 173 G HA3 0.081 4.041 3.960 -0.000 0.000 0.080 173 G C -2.165 172.760 174.900 0.042 0.000 1.040 173 G CA -0.507 44.282 45.100 -0.518 0.000 1.118 173 G HN 0.596 nan 8.290 nan 0.000 0.485 174 Y N 1.204 121.641 120.300 0.229 0.000 2.307 174 Y HA 0.715 5.265 4.550 -0.000 0.000 0.323 174 Y C -0.890 175.228 175.900 0.365 0.000 1.100 174 Y CA -0.690 57.572 58.100 0.269 0.000 1.140 174 Y CB 2.338 40.835 38.460 0.061 0.000 1.159 174 Y HN 0.555 nan 8.280 nan 0.000 0.436 175 Q N 8.474 128.316 119.800 0.069 0.000 2.533 175 Q HA 0.497 4.837 4.340 -0.000 0.000 0.251 175 Q C -2.995 172.866 176.000 -0.232 0.000 0.966 175 Q CA -2.364 53.429 55.803 -0.016 0.000 0.714 175 Q CB 1.853 30.565 28.738 -0.044 0.000 1.284 175 Q HN 0.331 nan 8.270 nan 0.000 0.478 176 P HA -0.016 nan 4.420 nan 0.000 0.265 176 P C -0.511 176.609 177.300 -0.301 0.000 1.193 176 P CA 0.057 63.009 63.100 -0.247 0.000 0.765 176 P CB 0.528 32.158 31.700 -0.116 0.000 0.823 177 L N 5.699 126.685 121.223 -0.395 0.000 2.416 177 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 177 L C -1.731 174.951 176.870 -0.313 0.000 1.161 177 L CA -1.485 53.030 54.840 -0.542 0.000 0.845 177 L CB 0.078 41.798 42.059 -0.564 0.000 1.119 177 L HN 0.233 nan 8.230 nan 0.000 0.464 178 P HA 0.080 nan 4.420 nan 0.000 0.269 178 P C 0.365 177.605 177.300 -0.099 0.000 1.209 178 P CA -0.329 62.703 63.100 -0.113 0.000 0.776 178 P CB 0.793 32.471 31.700 -0.036 0.000 0.876 179 E N 1.048 121.208 120.200 -0.066 0.000 2.021 179 E HA 0.136 4.486 4.350 -0.000 0.000 0.189 179 E C 1.098 177.677 176.600 -0.035 0.000 0.980 179 E CA 1.307 57.675 56.400 -0.054 0.000 0.803 179 E CB -0.472 29.203 29.700 -0.041 0.000 0.766 179 E HN 0.708 nan 8.360 nan 0.000 0.449 180 G N 0.000 108.786 108.800 -0.024 0.000 5.446 180 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 180 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925