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 3i1o_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 R N 0.631 121.179 120.500 0.080 0.000 2.678 2 R HA 0.089 4.429 4.340 -0.000 0.000 0.264 2 R C 1.198 177.565 176.300 0.112 0.000 0.995 2 R CA 0.829 56.992 56.100 0.105 0.000 1.098 2 R CB -0.087 30.268 30.300 0.092 0.000 0.949 2 R HN 0.888 nan 8.270 nan 0.000 0.422 3 Y N 3.542 123.860 120.300 0.030 0.000 2.070 3 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 3 Y C 1.281 177.191 175.900 0.016 0.000 1.148 3 Y CA 2.455 60.567 58.100 0.020 0.000 1.125 3 Y CB 0.138 38.606 38.460 0.013 0.000 0.975 3 Y HN 0.607 nan 8.280 nan 0.000 0.492 4 L N -2.167 119.064 121.223 0.013 0.000 3.395 4 L HA -0.299 4.041 4.340 -0.000 0.000 0.399 4 L C 1.432 178.181 176.870 -0.201 0.000 0.701 4 L CA 0.571 55.356 54.840 -0.092 0.000 2.975 4 L CB -2.243 39.744 42.059 -0.120 0.000 0.774 4 L HN 0.552 nan 8.230 nan 0.000 0.717 5 G N 1.006 109.340 108.800 -0.775 0.000 2.527 5 G HA2 0.279 4.239 3.960 -0.000 0.000 0.279 5 G HA3 0.279 4.239 3.960 -0.000 0.000 0.279 5 G C -2.142 172.865 174.900 0.178 0.000 1.374 5 G CA 0.126 44.990 45.100 -0.392 0.000 1.053 5 G HN 0.216 nan 8.290 nan 0.000 0.539 6 P HA 0.239 nan 4.420 nan 0.000 0.274 6 P C -0.271 177.161 177.300 0.219 0.000 1.231 6 P CA -0.124 63.077 63.100 0.169 0.000 0.790 6 P CB 1.825 33.582 31.700 0.096 0.000 0.951 7 K N 0.964 121.423 120.400 0.099 0.000 2.306 7 K HA 0.098 4.418 4.320 -0.000 0.000 0.200 7 K C 1.916 178.491 176.600 -0.043 0.000 1.083 7 K CA 0.095 56.386 56.287 0.007 0.000 0.959 7 K CB -0.267 32.232 32.500 -0.002 0.000 0.994 7 K HN 0.216 nan 8.250 nan 0.000 0.492 8 L N 2.636 123.845 121.223 -0.023 0.000 2.043 8 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 8 L C 2.118 178.962 176.870 -0.043 0.000 1.075 8 L CA 1.736 56.552 54.840 -0.040 0.000 0.752 8 L CB -0.876 41.166 42.059 -0.028 0.000 0.891 8 L HN 0.217 nan 8.230 nan 0.000 0.432 9 K N -0.817 119.572 120.400 -0.018 0.000 2.049 9 K HA -0.285 4.035 4.320 -0.000 0.000 0.219 9 K C 2.000 178.573 176.600 -0.045 0.000 1.056 9 K CA 1.781 58.060 56.287 -0.013 0.000 0.946 9 K CB -0.270 32.248 32.500 0.030 0.000 0.723 9 K HN 0.107 nan 8.250 nan 0.000 0.453 10 L N 0.944 122.116 121.223 -0.085 0.000 1.990 10 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 10 L C 2.429 179.234 176.870 -0.109 0.000 1.072 10 L CA 1.733 56.494 54.840 -0.131 0.000 0.755 10 L CB -1.151 40.765 42.059 -0.239 0.000 0.889 10 L HN 0.149 nan 8.230 nan 0.000 0.432 11 S N -0.905 114.730 115.700 -0.110 0.000 2.365 11 S HA -0.287 4.183 4.470 -0.000 0.000 0.221 11 S C 2.051 176.601 174.600 -0.083 0.000 1.037 11 S CA 1.549 59.686 58.200 -0.106 0.000 1.060 11 S CB -0.436 62.692 63.200 -0.120 0.000 0.974 11 S HN 0.313 nan 8.310 nan 0.000 0.427 12 R N 0.971 121.429 120.500 -0.070 0.000 2.165 12 R HA -0.265 4.075 4.340 -0.000 0.000 0.254 12 R C 2.452 178.725 176.300 -0.044 0.000 1.153 12 R CA 2.034 58.102 56.100 -0.052 0.000 0.971 12 R CB -0.197 30.079 30.300 -0.039 0.000 0.878 12 R HN 0.240 nan 8.270 nan 0.000 0.449 13 R N 0.849 121.322 120.500 -0.045 0.000 2.062 13 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 13 R C 1.670 177.943 176.300 -0.046 0.000 1.136 13 R CA 2.062 58.139 56.100 -0.039 0.000 0.948 13 R CB -0.401 29.876 30.300 -0.038 0.000 0.845 13 R HN 0.227 nan 8.270 nan 0.000 0.430 14 E N -0.100 120.065 120.200 -0.059 0.000 2.338 14 E HA 0.018 4.368 4.350 -0.000 0.000 0.197 14 E C 0.722 177.290 176.600 -0.053 0.000 1.007 14 E CA 0.998 57.362 56.400 -0.060 0.000 0.849 14 E CB -0.230 29.427 29.700 -0.070 0.000 0.774 14 E HN 0.655 nan 8.360 nan 0.000 0.506 15 G N 1.642 110.410 108.800 -0.054 0.000 2.246 15 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 15 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 15 G C -0.012 174.854 174.900 -0.056 0.000 1.055 15 G CA 0.830 45.900 45.100 -0.049 0.000 0.851 15 G HN 0.220 nan 8.290 nan 0.000 0.500 16 T N -0.808 113.701 114.554 -0.075 0.000 2.942 16 T HA 0.381 4.731 4.350 -0.000 0.000 0.327 16 T C -1.062 173.548 174.700 -0.150 0.000 1.360 16 T CA -0.649 61.395 62.100 -0.092 0.000 1.055 16 T CB 2.006 70.837 68.868 -0.062 0.000 1.261 16 T HN 0.187 nan 8.240 nan 0.000 0.485 17 D N 1.658 121.921 120.400 -0.228 0.000 2.412 17 D HA 0.088 4.728 4.640 -0.000 0.000 0.257 17 D C 0.609 176.619 176.300 -0.484 0.000 1.217 17 D CA -0.054 53.707 54.000 -0.398 0.000 0.897 17 D CB 0.548 41.015 40.800 -0.555 0.000 1.132 17 D HN 0.458 nan 8.370 nan 0.000 0.493 18 L N 3.710 124.742 121.223 -0.319 0.000 2.607 18 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 18 L C 0.676 177.578 176.870 0.052 0.000 1.123 18 L CA -0.187 54.586 54.840 -0.111 0.000 0.890 18 L CB -0.212 41.789 42.059 -0.096 0.000 1.103 18 L HN 0.475 nan 8.230 nan 0.000 0.468 19 F N -2.057 117.844 119.950 -0.081 0.000 2.748 19 F HA -0.266 4.261 4.527 -0.000 0.000 0.370 19 F C 0.625 176.361 175.800 -0.107 0.000 0.620 19 F CA -0.070 57.891 58.000 -0.066 0.000 1.233 19 F CB -2.035 36.937 39.000 -0.047 0.000 1.708 19 F HN -0.098 nan 8.300 nan 0.000 0.298 20 L N 1.367 122.583 121.223 -0.012 0.000 2.514 20 L HA 0.039 4.379 4.340 -0.000 0.000 0.280 20 L C 1.290 178.147 176.870 -0.022 0.000 1.223 20 L CA 0.289 55.098 54.840 -0.051 0.000 0.864 20 L CB 0.260 42.265 42.059 -0.090 0.000 1.118 20 L HN 0.269 nan 8.230 nan 0.000 0.494 21 K N 1.882 122.280 120.400 -0.003 0.000 3.974 21 K HA -0.186 4.134 4.320 -0.000 0.000 0.280 21 K C -0.437 176.182 176.600 0.032 0.000 0.949 21 K CA 0.574 56.869 56.287 0.013 0.000 0.817 21 K CB -0.501 31.998 32.500 -0.002 0.000 1.535 21 K HN 0.753 nan 8.250 nan 0.000 0.444 22 S N 1.161 116.907 115.700 0.077 0.000 2.768 22 S HA 0.888 5.358 4.470 -0.000 0.000 0.300 22 S C 0.114 174.774 174.600 0.100 0.000 1.122 22 S CA 0.431 58.702 58.200 0.118 0.000 0.995 22 S CB 1.650 64.995 63.200 0.242 0.000 1.195 22 S HN 1.492 nan 8.310 nan 0.000 0.547 23 G N -0.232 108.632 108.800 0.107 0.000 2.716 23 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 23 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 23 G C 0.083 175.011 174.900 0.047 0.000 1.337 23 G CA -0.415 44.727 45.100 0.071 0.000 0.829 23 G HN 2.406 nan 8.290 nan 0.000 0.599 24 V N -0.124 119.811 119.914 0.035 0.000 3.864 24 V HA -0.272 3.848 4.120 -0.000 0.000 0.549 24 V C 1.637 177.741 176.094 0.016 0.000 0.690 24 V CA 2.195 64.508 62.300 0.022 0.000 2.117 24 V CB -1.204 30.630 31.823 0.018 0.000 2.501 24 V HN 2.945 nan 8.190 nan 0.000 0.523 25 R N 0.781 121.286 120.500 0.008 0.000 3.649 25 R HA -0.357 3.983 4.340 -0.000 0.000 0.501 25 R C 1.783 178.079 176.300 -0.007 0.000 0.270 25 R CA 3.960 60.060 56.100 0.001 0.000 1.034 25 R CB -1.905 28.395 30.300 -0.001 0.000 0.713 25 R HN 2.895 nan 8.270 nan 0.000 0.438 26 A N 0.103 122.915 122.820 -0.014 0.000 5.499 26 A HA -0.287 4.033 4.320 -0.000 0.000 0.547 26 A C 0.800 178.361 177.584 -0.039 0.000 1.592 26 A CA 1.769 53.785 52.037 -0.035 0.000 1.643 26 A CB -1.354 17.619 19.000 -0.046 0.000 1.539 26 A HN 0.952 nan 8.150 nan 0.000 0.645 27 I N -0.690 119.846 120.570 -0.057 0.000 6.399 27 I HA -0.275 3.895 4.170 -0.000 0.000 0.126 27 I C 0.299 176.390 176.117 -0.043 0.000 1.513 27 I CA 1.214 62.483 61.300 -0.050 0.000 2.479 27 I CB -1.958 36.026 38.000 -0.025 0.000 2.875 27 I HN 0.978 nan 8.210 nan 0.000 0.285 28 D N 2.111 122.478 120.400 -0.055 0.000 10.448 28 D HA -0.180 4.460 4.640 -0.000 0.000 0.360 28 D C 0.112 176.391 176.300 -0.035 0.000 3.024 28 D CA 1.810 55.784 54.000 -0.043 0.000 2.424 28 D CB 0.111 40.891 40.800 -0.033 0.000 1.149 28 D HN 0.870 nan 8.370 nan 0.000 1.024 29 T N 0.643 115.179 114.554 -0.029 0.000 0.541 29 T HA -0.139 4.211 4.350 -0.000 0.000 0.774 29 T C 1.035 175.722 174.700 -0.023 0.000 0.992 29 T CA 1.567 63.654 62.100 -0.022 0.000 4.077 29 T CB -0.407 68.451 68.868 -0.017 0.000 2.303 29 T HN 0.869 nan 8.240 nan 0.000 0.398 30 K N -1.281 119.107 120.400 -0.019 0.000 7.952 30 K HA -0.315 4.005 4.320 -0.000 0.000 0.482 30 K C 1.855 178.442 176.600 -0.022 0.000 0.374 30 K CA 2.433 58.710 56.287 -0.017 0.000 1.938 30 K CB -2.611 29.881 32.500 -0.014 0.000 0.742 30 K HN 0.873 nan 8.250 nan 0.000 0.896 31 C N 0.602 119.884 119.300 -0.030 0.000 2.396 31 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 31 C C 1.814 176.782 174.990 -0.036 0.000 1.231 31 C CA 1.236 60.230 59.018 -0.040 0.000 1.775 31 C CB -1.020 26.686 27.740 -0.056 0.000 2.036 31 C HN 0.631 nan 8.230 nan 0.000 0.484 32 K N -1.893 118.489 120.400 -0.030 0.000 8.623 32 K HA -0.314 4.006 4.320 -0.000 0.000 0.494 32 K C 0.368 176.949 176.600 -0.032 0.000 0.366 32 K CA 1.662 57.933 56.287 -0.027 0.000 1.954 32 K CB -1.625 30.861 32.500 -0.023 0.000 0.699 32 K HN 0.433 nan 8.250 nan 0.000 0.968 33 I N 1.546 122.092 120.570 -0.039 0.000 8.741 33 I HA -0.321 3.849 4.170 -0.000 0.000 0.126 33 I C 0.752 176.847 176.117 -0.038 0.000 1.837 33 I CA 2.081 63.353 61.300 -0.046 0.000 2.078 33 I CB 0.064 38.029 38.000 -0.058 0.000 3.843 33 I HN 0.707 nan 8.210 nan 0.000 0.182 34 E N 4.522 124.699 120.200 -0.038 0.000 3.414 34 E HA -0.461 3.889 4.350 -0.000 0.000 0.386 34 E C 1.384 177.971 176.600 -0.022 0.000 1.447 34 E CA 3.149 59.531 56.400 -0.030 0.000 1.430 34 E CB -1.377 28.306 29.700 -0.029 0.000 1.533 34 E HN 1.089 nan 8.360 nan 0.000 0.423 35 Q N -0.903 118.886 119.800 -0.018 0.000 2.395 35 Q HA -0.314 4.026 4.340 -0.000 0.000 0.223 35 Q C 0.405 176.400 176.000 -0.010 0.000 1.255 35 Q CA 3.143 58.938 55.803 -0.013 0.000 1.017 35 Q CB -1.030 27.699 28.738 -0.015 0.000 1.015 35 Q HN 1.230 nan 8.270 nan 0.000 0.514 36 A N -0.380 122.433 122.820 -0.012 0.000 2.045 36 A HA 0.455 4.775 4.320 -0.000 0.000 0.298 36 A C -2.749 174.829 177.584 -0.010 0.000 1.052 36 A CA -0.745 51.288 52.037 -0.008 0.000 0.961 36 A CB 1.122 20.116 19.000 -0.010 0.000 1.350 36 A HN 0.061 nan 8.150 nan 0.000 0.352 37 P HA 0.305 nan 4.420 nan 0.000 0.256 37 P C 0.582 177.882 177.300 -0.000 0.000 1.335 37 P CA 1.361 64.457 63.100 -0.007 0.000 0.808 37 P CB 0.305 32.001 31.700 -0.008 0.000 1.305 38 G N -0.205 108.593 108.800 -0.003 0.000 2.400 38 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.199 38 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.199 38 G C -0.087 174.799 174.900 -0.024 0.000 1.383 38 G CA -0.193 44.902 45.100 -0.008 0.000 1.117 38 G HN 0.053 nan 8.290 nan 0.000 0.621 39 Q N 0.029 119.789 119.800 -0.066 0.000 2.525 39 Q HA -0.396 3.944 4.340 -0.000 0.000 0.429 39 Q C 1.105 177.008 176.000 -0.161 0.000 1.198 39 Q CA 2.630 58.339 55.803 -0.155 0.000 0.960 39 Q CB -0.873 27.708 28.738 -0.262 0.000 1.570 39 Q HN 0.824 nan 8.270 nan 0.000 1.009 40 H N -0.667 118.403 119.070 -0.001 0.000 2.572 40 H HA 0.122 4.678 4.556 -0.000 0.000 0.278 40 H C 1.479 176.805 175.328 -0.003 0.000 1.050 40 H CA 0.888 56.935 56.048 -0.001 0.000 1.168 40 H CB -0.379 29.384 29.762 0.000 0.000 1.316 40 H HN 0.510 nan 8.280 nan 0.000 0.610 41 G N 0.021 108.860 108.800 0.066 0.000 2.744 41 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.211 41 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.211 41 G C 1.664 176.581 174.900 0.029 0.000 1.143 41 G CA 0.496 45.620 45.100 0.040 0.000 0.788 41 G HN 0.427 nan 8.290 nan 0.000 0.534 42 A N -0.048 122.793 122.820 0.034 0.000 2.169 42 A HA 0.363 4.683 4.320 -0.000 0.000 0.212 42 A C 1.549 179.152 177.584 0.031 0.000 1.153 42 A CA 0.114 52.166 52.037 0.024 0.000 0.756 42 A CB -0.015 18.997 19.000 0.020 0.000 0.813 42 A HN 0.233 nan 8.150 nan 0.000 0.471 43 R N 0.017 120.545 120.500 0.046 0.000 2.726 43 R HA 0.328 4.668 4.340 -0.000 0.000 0.272 43 R C 0.161 176.471 176.300 0.018 0.000 1.097 43 R CA 0.147 56.268 56.100 0.035 0.000 1.198 43 R CB 0.124 30.448 30.300 0.040 0.000 1.114 43 R HN 0.188 nan 8.270 nan 0.000 0.550 44 K N 2.127 122.533 120.400 0.011 0.000 2.360 44 K HA 0.309 4.629 4.320 -0.000 0.000 0.235 44 K C -2.211 174.391 176.600 0.002 0.000 1.077 44 K CA -1.675 54.615 56.287 0.005 0.000 1.035 44 K CB 0.554 33.057 32.500 0.004 0.000 1.623 44 K HN 0.334 nan 8.250 nan 0.000 0.462 45 P HA 0.042 nan 4.420 nan 0.000 0.267 45 P C 0.222 177.521 177.300 -0.002 0.000 1.200 45 P CA -0.259 62.840 63.100 -0.001 0.000 0.772 45 P CB 0.771 32.469 31.700 -0.004 0.000 0.855 46 R N 1.023 121.523 120.500 0.000 0.000 2.189 46 R HA 0.179 4.519 4.340 -0.000 0.000 0.203 46 R C 0.008 176.309 176.300 0.003 0.000 1.012 46 R CA -0.265 55.837 56.100 0.003 0.000 1.015 46 R CB -0.738 29.566 30.300 0.006 0.000 0.938 46 R HN 0.343 nan 8.270 nan 0.000 0.472 47 L N 1.982 123.206 121.223 0.002 0.000 3.052 47 L HA -0.205 4.134 4.340 -0.000 0.000 0.540 47 L C 0.243 177.119 176.870 0.011 0.000 1.001 47 L CA 0.375 55.213 54.840 -0.003 0.000 1.287 47 L CB -1.085 40.960 42.059 -0.022 0.000 1.312 47 L HN 0.376 nan 8.230 nan 0.000 0.637 48 S N 1.220 116.940 115.700 0.033 0.000 2.579 48 S HA 0.227 4.697 4.470 -0.000 0.000 0.275 48 S C 1.146 175.778 174.600 0.054 0.000 1.345 48 S CA 0.015 58.252 58.200 0.061 0.000 1.031 48 S CB 1.158 64.428 63.200 0.117 0.000 0.892 48 S HN 0.710 nan 8.310 nan 0.000 0.529 49 D N 1.034 121.472 120.400 0.064 0.000 2.192 49 D HA -0.295 4.345 4.640 -0.000 0.000 0.189 49 D C 1.547 177.890 176.300 0.072 0.000 1.007 49 D CA 2.391 56.427 54.000 0.060 0.000 0.859 49 D CB -0.529 40.315 40.800 0.073 0.000 0.936 49 D HN 0.806 nan 8.370 nan 0.000 0.447 50 Y N 0.565 120.871 120.300 0.010 0.000 2.081 50 Y HA -0.163 4.387 4.550 -0.000 0.000 0.280 50 Y C 2.342 178.246 175.900 0.006 0.000 1.163 50 Y CA 2.638 60.744 58.100 0.010 0.000 1.135 50 Y CB -0.935 37.531 38.460 0.010 0.000 0.970 50 Y HN 0.010 nan 8.280 nan 0.000 0.498 51 G N -0.033 108.605 108.800 -0.270 0.000 2.505 51 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 51 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 51 G C 1.820 176.551 174.900 -0.282 0.000 1.145 51 G CA 1.577 46.461 45.100 -0.361 0.000 0.761 51 G HN 0.430 nan 8.290 nan 0.000 0.571 52 V N 0.539 120.358 119.914 -0.158 0.000 2.295 52 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 52 V C 3.006 179.015 176.094 -0.142 0.000 1.049 52 V CA 2.480 64.712 62.300 -0.114 0.000 1.024 52 V CB -0.525 31.264 31.823 -0.056 0.000 0.648 52 V HN 0.505 nan 8.190 nan 0.000 0.447 53 Q N -0.897 118.814 119.800 -0.148 0.000 2.061 53 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 53 Q C 2.240 178.134 176.000 -0.176 0.000 0.984 53 Q CA 1.965 57.690 55.803 -0.131 0.000 0.846 53 Q CB -0.462 28.244 28.738 -0.053 0.000 0.902 53 Q HN 0.535 nan 8.270 nan 0.000 0.421 54 L N 1.191 122.219 121.223 -0.325 0.000 1.956 54 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 54 L C 2.213 178.971 176.870 -0.187 0.000 1.073 54 L CA 1.953 56.609 54.840 -0.307 0.000 0.762 54 L CB -0.602 41.142 42.059 -0.525 0.000 0.889 54 L HN -0.031 nan 8.230 nan 0.000 0.433 55 R N -0.061 120.331 120.500 -0.179 0.000 2.119 55 R HA -0.213 4.127 4.340 -0.000 0.000 0.246 55 R C 2.247 178.480 176.300 -0.112 0.000 1.146 55 R CA 1.546 57.571 56.100 -0.126 0.000 0.962 55 R CB -0.738 29.499 30.300 -0.105 0.000 0.863 55 R HN 0.592 nan 8.270 nan 0.000 0.442 56 E N 0.566 120.698 120.200 -0.113 0.000 2.023 56 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 56 E C 1.713 178.253 176.600 -0.101 0.000 1.003 56 E CA 2.228 58.569 56.400 -0.098 0.000 0.809 56 E CB -0.198 29.434 29.700 -0.114 0.000 0.755 56 E HN 0.306 nan 8.360 nan 0.000 0.449 57 K N 0.072 120.405 120.400 -0.111 0.000 2.103 57 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 57 K C 2.218 178.673 176.600 -0.241 0.000 1.048 57 K CA 1.797 57.998 56.287 -0.143 0.000 0.930 57 K CB -0.458 31.983 32.500 -0.099 0.000 0.716 57 K HN 0.017 nan 8.250 nan 0.000 0.444 58 Q N 1.074 120.769 119.800 -0.176 0.000 2.084 58 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 58 Q C 1.999 177.898 176.000 -0.168 0.000 0.978 58 Q CA 2.034 57.733 55.803 -0.175 0.000 0.844 58 Q CB -0.212 28.454 28.738 -0.119 0.000 0.898 58 Q HN 0.526 nan 8.270 nan 0.000 0.426 59 K N -0.566 119.758 120.400 -0.126 0.000 1.991 59 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 59 K C 1.842 178.401 176.600 -0.068 0.000 1.049 59 K CA 1.787 58.020 56.287 -0.090 0.000 0.932 59 K CB -0.329 32.135 32.500 -0.061 0.000 0.717 59 K HN 0.147 nan 8.250 nan 0.000 0.441 60 V N 1.805 121.693 119.914 -0.043 0.000 2.380 60 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 60 V C 2.588 178.723 176.094 0.067 0.000 1.063 60 V CA 2.012 64.358 62.300 0.076 0.000 1.055 60 V CB -0.595 31.298 31.823 0.117 0.000 0.657 60 V HN 0.377 nan 8.190 nan 0.000 0.455 61 R N -0.528 119.840 120.500 -0.219 0.000 2.062 61 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 61 R C 2.589 178.841 176.300 -0.080 0.000 1.128 61 R CA 0.965 56.917 56.100 -0.247 0.000 0.960 61 R CB -0.290 29.733 30.300 -0.461 0.000 0.855 61 R HN 0.395 nan 8.270 nan 0.000 0.432 62 R N 0.769 121.198 120.500 -0.119 0.000 2.105 62 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 62 R C 2.206 178.436 176.300 -0.117 0.000 1.135 62 R CA 1.196 57.213 56.100 -0.137 0.000 0.967 62 R CB -0.646 29.558 30.300 -0.160 0.000 0.861 62 R HN 0.333 nan 8.270 nan 0.000 0.442 63 I N -0.538 119.978 120.570 -0.089 0.000 2.226 63 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 63 I C 1.480 177.417 176.117 -0.300 0.000 1.100 63 I CA 1.491 62.678 61.300 -0.189 0.000 1.374 63 I CB -0.190 37.678 38.000 -0.220 0.000 1.057 63 I HN 0.074 nan 8.210 nan 0.000 0.413 64 Y N 0.130 120.401 120.300 -0.049 0.000 2.449 64 Y HA 0.271 4.821 4.550 -0.000 0.000 0.254 64 Y C 1.746 177.639 175.900 -0.011 0.000 1.140 64 Y CA 0.433 58.515 58.100 -0.030 0.000 1.272 64 Y CB 0.485 38.944 38.460 -0.002 0.000 1.114 64 Y HN 0.244 nan 8.280 nan 0.000 0.525 65 G N 0.613 109.467 108.800 0.091 0.000 2.137 65 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.237 65 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.237 65 G C -0.198 174.782 174.900 0.134 0.000 1.002 65 G CA 0.188 45.333 45.100 0.075 0.000 0.702 65 G HN 0.116 nan 8.290 nan 0.000 0.515 66 V N 0.261 120.279 119.914 0.172 0.000 2.644 66 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 66 V C 0.958 177.157 176.094 0.175 0.000 1.053 66 V CA -0.772 61.668 62.300 0.233 0.000 0.987 66 V CB 1.638 33.687 31.823 0.376 0.000 1.006 66 V HN 0.246 nan 8.190 nan 0.000 0.472 67 L N 1.459 122.799 121.223 0.196 0.000 2.492 67 L HA 0.471 4.811 4.340 -0.000 0.000 0.263 67 L C 1.426 178.415 176.870 0.198 0.000 1.062 67 L CA 0.042 54.975 54.840 0.155 0.000 0.817 67 L CB 0.630 42.767 42.059 0.131 0.000 1.441 67 L HN 0.722 nan 8.230 nan 0.000 0.493 68 E N -0.172 120.122 120.200 0.157 0.000 1.998 68 E HA -0.133 4.216 4.350 -0.000 0.000 0.196 68 E C 2.098 178.829 176.600 0.219 0.000 1.003 68 E CA 1.416 57.931 56.400 0.191 0.000 0.829 68 E CB -0.010 29.765 29.700 0.125 0.000 0.777 68 E HN 0.283 nan 8.360 nan 0.000 0.460 69 R N 0.288 120.868 120.500 0.133 0.000 2.162 69 R HA -0.263 4.077 4.340 -0.000 0.000 0.245 69 R C 2.473 178.835 176.300 0.103 0.000 1.129 69 R CA 2.242 58.398 56.100 0.094 0.000 0.940 69 R CB -1.023 29.308 30.300 0.052 0.000 0.875 69 R HN 0.474 nan 8.270 nan 0.000 0.437 70 Q N -0.807 119.056 119.800 0.105 0.000 2.077 70 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 70 Q C 2.078 178.138 176.000 0.100 0.000 0.989 70 Q CA 1.931 57.747 55.803 0.021 0.000 0.853 70 Q CB -0.232 28.556 28.738 0.084 0.000 0.907 70 Q HN 0.313 nan 8.270 nan 0.000 0.418 71 F N 0.514 120.599 119.950 0.224 0.000 2.146 71 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 71 F C 2.398 178.409 175.800 0.351 0.000 1.096 71 F CA 1.506 59.727 58.000 0.368 0.000 1.275 71 F CB -0.081 39.077 39.000 0.264 0.000 1.008 71 F HN 0.012 nan 8.300 nan 0.000 0.480 72 R N 1.162 121.936 120.500 0.457 0.000 2.171 72 R HA -0.278 4.062 4.340 -0.000 0.000 0.232 72 R C 1.864 178.306 176.300 0.235 0.000 1.116 72 R CA 2.546 58.882 56.100 0.393 0.000 0.901 72 R CB -1.273 29.122 30.300 0.159 0.000 0.850 72 R HN 0.300 nan 8.270 nan 0.000 0.431 73 N N -0.996 117.753 118.700 0.082 0.000 2.069 73 N HA -0.230 4.510 4.740 -0.000 0.000 0.196 73 N C 1.642 177.134 175.510 -0.030 0.000 1.024 73 N CA 1.956 54.998 53.050 -0.014 0.000 0.869 73 N CB -0.611 37.798 38.487 -0.129 0.000 1.035 73 N HN 0.283 nan 8.380 nan 0.000 0.434 74 Y N -0.301 119.962 120.300 -0.063 0.000 2.151 74 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 74 Y C 2.316 178.105 175.900 -0.185 0.000 1.166 74 Y CA 1.403 59.397 58.100 -0.178 0.000 1.163 74 Y CB -0.967 37.293 38.460 -0.334 0.000 0.974 74 Y HN 0.229 nan 8.280 nan 0.000 0.511 75 Y N 0.892 121.115 120.300 -0.128 0.000 2.114 75 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 75 Y C 2.579 178.480 175.900 0.001 0.000 1.143 75 Y CA 2.123 60.169 58.100 -0.090 0.000 1.135 75 Y CB -0.526 37.949 38.460 0.024 0.000 0.980 75 Y HN 0.018 nan 8.280 nan 0.000 0.499 76 K N -0.119 120.453 120.400 0.287 0.000 2.127 76 K HA -0.318 4.002 4.320 -0.000 0.000 0.208 76 K C 2.026 178.620 176.600 -0.010 0.000 1.047 76 K CA 2.086 58.474 56.287 0.169 0.000 0.927 76 K CB -0.172 32.401 32.500 0.123 0.000 0.716 76 K HN 0.386 nan 8.250 nan 0.000 0.450 77 E N 0.095 120.271 120.200 -0.040 0.000 2.033 77 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 77 E C 1.690 178.215 176.600 -0.124 0.000 0.979 77 E CA 1.363 57.723 56.400 -0.067 0.000 0.802 77 E CB -0.303 29.374 29.700 -0.039 0.000 0.763 77 E HN 0.320 nan 8.360 nan 0.000 0.449 78 A N 1.469 124.185 122.820 -0.173 0.000 1.958 78 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 78 A C 2.413 179.830 177.584 -0.279 0.000 1.178 78 A CA 2.597 54.496 52.037 -0.229 0.000 0.642 78 A CB -1.351 17.473 19.000 -0.292 0.000 0.816 78 A HN 0.421 nan 8.150 nan 0.000 0.453 79 A N 0.424 123.004 122.820 -0.401 0.000 1.870 79 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 79 A C 2.003 179.487 177.584 -0.168 0.000 1.286 79 A CA 2.170 54.004 52.037 -0.338 0.000 0.682 79 A CB -0.824 18.022 19.000 -0.258 0.000 0.844 79 A HN 0.718 nan 8.150 nan 0.000 0.460 80 R N -1.485 118.946 120.500 -0.114 0.000 0.717 80 R HA 0.240 4.580 4.340 -0.000 0.000 0.053 80 R C 0.463 176.718 176.300 -0.075 0.000 0.433 80 R CA 0.570 56.626 56.100 -0.073 0.000 2.142 80 R CB -0.941 29.326 30.300 -0.053 0.000 0.472 80 R HN 0.478 nan 8.270 nan 0.000 0.803 81 L N 1.580 122.767 121.223 -0.061 0.000 3.829 81 L HA -0.360 3.980 4.340 -0.000 0.000 0.440 81 L C 0.356 177.194 176.870 -0.053 0.000 1.192 81 L CA 0.253 55.059 54.840 -0.057 0.000 0.848 81 L CB -1.055 40.963 42.059 -0.068 0.000 1.744 81 L HN 0.627 nan 8.230 nan 0.000 0.920 82 K N -1.791 118.583 120.400 -0.044 0.000 10.611 82 K HA -0.279 4.040 4.320 -0.000 0.000 0.501 82 K C 1.205 177.779 176.600 -0.042 0.000 0.444 82 K CA 2.148 58.412 56.287 -0.037 0.000 1.786 82 K CB -1.760 30.722 32.500 -0.030 0.000 0.803 82 K HN 0.651 nan 8.250 nan 0.000 1.210 83 G N 0.897 109.671 108.800 -0.044 0.000 2.647 83 G HA2 0.020 3.980 3.960 -0.000 0.000 0.271 83 G HA3 0.020 3.980 3.960 -0.000 0.000 0.271 83 G C 0.048 174.916 174.900 -0.054 0.000 1.300 83 G CA 0.355 45.428 45.100 -0.045 0.000 0.997 83 G HN 0.605 nan 8.290 nan 0.000 0.533 84 N N -0.959 117.712 118.700 -0.049 0.000 2.315 84 N HA -0.043 4.697 4.740 -0.000 0.000 0.270 84 N C 1.636 177.104 175.510 -0.071 0.000 1.329 84 N CA 0.519 53.539 53.050 -0.050 0.000 0.860 84 N CB 0.408 38.870 38.487 -0.042 0.000 1.095 84 N HN 0.345 nan 8.380 nan 0.000 0.487 85 T N 2.783 117.288 114.554 -0.082 0.000 2.684 85 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 85 T C 1.802 176.431 174.700 -0.118 0.000 1.036 85 T CA 1.508 63.527 62.100 -0.136 0.000 1.148 85 T CB -0.668 68.094 68.868 -0.176 0.000 0.863 85 T HN 0.784 nan 8.240 nan 0.000 0.436 86 G N 1.808 110.575 108.800 -0.055 0.000 2.586 86 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 86 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 86 G C 1.435 176.302 174.900 -0.056 0.000 1.216 86 G CA 1.066 46.151 45.100 -0.025 0.000 0.786 86 G HN 0.499 nan 8.290 nan 0.000 0.583 87 E N 1.004 121.169 120.200 -0.058 0.000 2.035 87 E HA -0.232 4.118 4.350 -0.000 0.000 0.204 87 E C 2.499 179.035 176.600 -0.106 0.000 1.025 87 E CA 1.411 57.764 56.400 -0.078 0.000 0.835 87 E CB -0.523 29.133 29.700 -0.073 0.000 0.764 87 E HN 0.298 nan 8.360 nan 0.000 0.457 88 N N 1.196 119.831 118.700 -0.108 0.000 2.064 88 N HA -0.226 4.514 4.740 -0.000 0.000 0.200 88 N C 1.899 177.319 175.510 -0.151 0.000 1.028 88 N CA 1.139 54.116 53.050 -0.121 0.000 0.880 88 N CB -0.869 37.542 38.487 -0.128 0.000 1.062 88 N HN 0.094 nan 8.380 nan 0.000 0.454 89 L N 0.810 121.930 121.223 -0.171 0.000 2.043 89 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 89 L C 1.983 178.701 176.870 -0.253 0.000 1.075 89 L CA 1.486 56.194 54.840 -0.220 0.000 0.752 89 L CB -0.641 41.293 42.059 -0.208 0.000 0.891 89 L HN 0.198 nan 8.230 nan 0.000 0.432 90 L N -0.800 120.309 121.223 -0.191 0.000 2.141 90 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 90 L C 2.617 179.354 176.870 -0.221 0.000 1.094 90 L CA 1.728 56.449 54.840 -0.199 0.000 0.763 90 L CB -1.728 40.259 42.059 -0.119 0.000 0.908 90 L HN 0.440 nan 8.230 nan 0.000 0.437 91 A N -0.530 122.179 122.820 -0.185 0.000 1.929 91 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 91 A C 2.305 179.801 177.584 -0.146 0.000 1.176 91 A CA 0.850 52.795 52.037 -0.153 0.000 0.628 91 A CB -0.352 18.578 19.000 -0.117 0.000 0.816 91 A HN 0.348 nan 8.150 nan 0.000 0.444 92 L N -0.751 120.355 121.223 -0.195 0.000 2.056 92 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 92 L C 2.511 179.158 176.870 -0.372 0.000 1.078 92 L CA 1.123 55.834 54.840 -0.214 0.000 0.749 92 L CB -0.577 41.375 42.059 -0.179 0.000 0.901 92 L HN 0.372 nan 8.230 nan 0.000 0.433 93 L N -0.523 120.371 121.223 -0.547 0.000 2.093 93 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 93 L C 2.251 178.889 176.870 -0.387 0.000 1.085 93 L CA 0.774 55.182 54.840 -0.720 0.000 0.755 93 L CB -0.283 41.065 42.059 -1.184 0.000 0.904 93 L HN 0.169 nan 8.230 nan 0.000 0.435 94 E N 0.057 120.129 120.200 -0.212 0.000 2.502 94 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 94 E C 1.699 178.397 176.600 0.163 0.000 1.062 94 E CA 0.569 57.013 56.400 0.073 0.000 0.867 94 E CB 0.131 29.846 29.700 0.025 0.000 0.888 94 E HN 0.300 nan 8.360 nan 0.000 0.510 95 G N -0.381 108.432 108.800 0.022 0.000 3.044 95 G HA2 0.013 3.972 3.960 -0.000 0.000 0.223 95 G HA3 0.013 3.972 3.960 -0.000 0.000 0.223 95 G C 0.280 175.140 174.900 -0.067 0.000 1.123 95 G CA -0.466 44.610 45.100 -0.041 0.000 0.765 95 G HN 0.043 nan 8.290 nan 0.000 0.546 96 R N 0.233 120.734 120.500 0.002 0.000 2.640 96 R HA 0.122 4.462 4.340 -0.000 0.000 0.270 96 R C 1.149 177.513 176.300 0.107 0.000 1.024 96 R CA -0.645 55.494 56.100 0.065 0.000 1.085 96 R CB 0.894 31.248 30.300 0.091 0.000 0.963 96 R HN 0.082 nan 8.270 nan 0.000 0.426 97 L N 3.403 124.718 121.223 0.153 0.000 1.970 97 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 97 L C 1.671 178.632 176.870 0.151 0.000 1.071 97 L CA 2.511 57.447 54.840 0.160 0.000 0.751 97 L CB -0.928 41.240 42.059 0.183 0.000 0.889 97 L HN 0.825 nan 8.230 nan 0.000 0.432 98 D N -1.283 119.208 120.400 0.152 0.000 2.133 98 D HA -0.313 4.327 4.640 -0.000 0.000 0.192 98 D C 1.864 178.266 176.300 0.170 0.000 1.001 98 D CA 1.857 55.945 54.000 0.147 0.000 0.844 98 D CB -0.858 40.019 40.800 0.128 0.000 0.944 98 D HN 0.520 nan 8.370 nan 0.000 0.447 99 N N -0.001 118.811 118.700 0.187 0.000 2.069 99 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 99 N C 1.660 177.326 175.510 0.260 0.000 1.031 99 N CA 2.163 55.358 53.050 0.242 0.000 0.852 99 N CB -0.204 38.463 38.487 0.301 0.000 1.018 99 N HN 0.185 nan 8.380 nan 0.000 0.423 100 V N -0.078 119.964 119.914 0.212 0.000 2.255 100 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 100 V C 2.379 178.530 176.094 0.095 0.000 1.051 100 V CA 1.684 64.094 62.300 0.184 0.000 1.018 100 V CB -0.845 31.075 31.823 0.162 0.000 0.641 100 V HN 0.224 nan 8.190 nan 0.000 0.445 101 V N -0.760 119.232 119.914 0.130 0.000 2.370 101 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 101 V C 2.145 178.239 176.094 -0.001 0.000 1.068 101 V CA 2.792 65.165 62.300 0.122 0.000 1.061 101 V CB -0.746 31.216 31.823 0.231 0.000 0.656 101 V HN 0.717 nan 8.190 nan 0.000 0.455 102 Y N 1.000 121.277 120.300 -0.039 0.000 2.134 102 Y HA -0.089 4.461 4.550 -0.000 0.000 0.283 102 Y C 2.679 178.496 175.900 -0.137 0.000 1.108 102 Y CA 1.367 59.426 58.100 -0.069 0.000 1.096 102 Y CB -0.374 38.071 38.460 -0.025 0.000 1.005 102 Y HN -0.040 nan 8.280 nan 0.000 0.487 103 R N 0.379 120.812 120.500 -0.110 0.000 2.276 103 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 103 R C 1.165 177.229 176.300 -0.393 0.000 1.161 103 R CA 1.480 57.425 56.100 -0.258 0.000 1.007 103 R CB -0.792 29.510 30.300 0.004 0.000 0.867 103 R HN 0.484 nan 8.270 nan 0.000 0.472 104 M N -0.563 118.784 119.600 -0.420 0.000 3.043 104 M HA 0.153 4.633 4.480 -0.000 0.000 0.309 104 M C 0.287 176.042 176.300 -0.908 0.000 1.202 104 M CA 0.236 55.197 55.300 -0.566 0.000 0.869 104 M CB 0.531 32.845 32.600 -0.477 0.000 1.327 104 M HN 0.264 nan 8.290 nan 0.000 0.524 105 G N 1.079 109.498 108.800 -0.636 0.000 4.951 105 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.295 105 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.295 105 G C -0.209 174.513 174.900 -0.298 0.000 1.540 105 G CA 0.087 44.901 45.100 -0.476 0.000 1.044 105 G HN 0.502 nan 8.290 nan 0.000 0.731 106 F N 2.773 122.693 119.950 -0.050 0.000 2.637 106 F HA 0.369 4.896 4.527 -0.000 0.000 0.372 106 F C 1.397 177.202 175.800 0.009 0.000 1.107 106 F CA 0.577 58.567 58.000 -0.016 0.000 1.325 106 F CB -0.923 38.076 39.000 -0.001 0.000 1.016 106 F HN 2.071 nan 8.300 nan 0.000 0.593 107 G N 0.869 109.785 108.800 0.193 0.000 3.277 107 G HA2 0.240 4.200 3.960 -0.000 0.000 0.684 107 G HA3 0.240 4.200 3.960 -0.000 0.000 0.684 107 G C 0.398 175.392 174.900 0.158 0.000 0.923 107 G CA -0.398 44.798 45.100 0.160 0.000 0.779 107 G HN 1.481 nan 8.290 nan 0.000 0.508 108 A N 1.871 124.779 122.820 0.146 0.000 2.119 108 A HA 0.559 4.879 4.320 -0.000 0.000 0.216 108 A C 1.390 179.146 177.584 0.287 0.000 1.152 108 A CA 2.101 54.235 52.037 0.161 0.000 0.708 108 A CB 0.338 19.400 19.000 0.104 0.000 0.805 108 A HN 1.584 nan 8.150 nan 0.000 0.460 109 T N -1.705 113.002 114.554 0.255 0.000 2.982 109 T HA 0.300 4.650 4.350 -0.000 0.000 0.321 109 T C 0.615 175.304 174.700 -0.019 0.000 1.229 109 T CA -0.755 61.397 62.100 0.088 0.000 1.044 109 T CB 1.537 70.426 68.868 0.036 0.000 1.184 109 T HN 0.279 nan 8.240 nan 0.000 0.477 110 R N 1.213 121.507 120.500 -0.343 0.000 2.139 110 R HA -0.167 4.172 4.340 -0.000 0.000 0.243 110 R C 2.335 178.605 176.300 -0.051 0.000 1.145 110 R CA 1.615 57.574 56.100 -0.236 0.000 0.976 110 R CB -0.444 29.649 30.300 -0.345 0.000 0.866 110 R HN 0.675 nan 8.270 nan 0.000 0.449 111 A N 1.345 124.139 122.820 -0.043 0.000 1.845 111 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 111 A C 2.102 179.698 177.584 0.020 0.000 1.195 111 A CA 1.527 53.567 52.037 0.005 0.000 0.616 111 A CB -0.540 18.467 19.000 0.010 0.000 0.832 111 A HN 0.419 nan 8.150 nan 0.000 0.443 112 E N -0.135 120.080 120.200 0.026 0.000 2.085 112 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 112 E C 2.122 178.750 176.600 0.047 0.000 0.994 112 E CA 1.216 57.633 56.400 0.028 0.000 0.801 112 E CB -0.306 29.423 29.700 0.049 0.000 0.743 112 E HN 0.512 nan 8.360 nan 0.000 0.453 113 A N 1.425 124.301 122.820 0.092 0.000 1.917 113 A HA -0.269 4.050 4.320 -0.000 0.000 0.219 113 A C 2.198 179.840 177.584 0.096 0.000 1.182 113 A CA 1.904 54.018 52.037 0.128 0.000 0.633 113 A CB -0.676 18.431 19.000 0.179 0.000 0.819 113 A HN 0.294 nan 8.150 nan 0.000 0.448 114 R N -0.625 119.918 120.500 0.073 0.000 2.070 114 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 114 R C 2.489 178.820 176.300 0.051 0.000 1.137 114 R CA 1.904 58.047 56.100 0.072 0.000 0.945 114 R CB -0.437 29.905 30.300 0.069 0.000 0.845 114 R HN 0.694 nan 8.270 nan 0.000 0.430 115 Q N 0.111 119.908 119.800 -0.005 0.000 2.152 115 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 115 Q C 2.021 177.941 176.000 -0.132 0.000 0.985 115 Q CA 1.551 57.277 55.803 -0.128 0.000 0.863 115 Q CB -0.020 28.562 28.738 -0.259 0.000 0.904 115 Q HN 0.398 nan 8.270 nan 0.000 0.422 116 L N -0.143 121.056 121.223 -0.041 0.000 1.970 116 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 116 L C 2.490 179.395 176.870 0.057 0.000 1.071 116 L CA 1.391 56.237 54.840 0.010 0.000 0.751 116 L CB -1.133 40.959 42.059 0.055 0.000 0.889 116 L HN 0.244 nan 8.230 nan 0.000 0.432 117 V N -0.420 119.539 119.914 0.074 0.000 2.219 117 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 117 V C 2.808 178.958 176.094 0.095 0.000 1.053 117 V CA 2.149 64.495 62.300 0.077 0.000 1.009 117 V CB -0.771 31.104 31.823 0.087 0.000 0.636 117 V HN 0.529 nan 8.190 nan 0.000 0.445 118 S N -0.479 115.299 115.700 0.129 0.000 2.378 118 S HA -0.307 4.163 4.470 -0.000 0.000 0.229 118 S C 1.755 176.487 174.600 0.219 0.000 1.052 118 S CA 2.243 60.550 58.200 0.178 0.000 1.084 118 S CB -0.562 62.781 63.200 0.239 0.000 0.950 118 S HN 0.770 nan 8.310 nan 0.000 0.440 119 H N 1.870 120.954 119.070 0.023 0.000 2.574 119 H HA 0.259 4.815 4.556 -0.000 0.000 0.277 119 H C 0.604 175.935 175.328 0.005 0.000 1.058 119 H CA 0.623 56.680 56.048 0.015 0.000 1.171 119 H CB -0.555 29.216 29.762 0.016 0.000 1.304 119 H HN 0.521 nan 8.280 nan 0.000 0.620 120 K N -1.555 118.905 120.400 0.099 0.000 3.117 120 K HA -0.216 4.104 4.320 -0.000 0.000 0.269 120 K C 0.758 177.378 176.600 0.033 0.000 1.098 120 K CA 0.536 56.847 56.287 0.040 0.000 0.785 120 K CB -1.815 30.695 32.500 0.015 0.000 1.242 120 K HN 0.415 nan 8.250 nan 0.000 0.491 121 A N 0.054 122.900 122.820 0.043 0.000 2.220 121 A HA 0.211 4.531 4.320 -0.000 0.000 0.211 121 A C 0.559 178.130 177.584 -0.022 0.000 1.176 121 A CA 0.196 52.241 52.037 0.013 0.000 0.834 121 A CB 0.464 19.477 19.000 0.022 0.000 0.868 121 A HN 0.246 nan 8.150 nan 0.000 0.488 122 I N 0.627 121.190 120.570 -0.012 0.000 2.474 122 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 122 I C -0.284 175.804 176.117 -0.048 0.000 1.005 122 I CA -0.379 60.906 61.300 -0.026 0.000 1.113 122 I CB 1.298 39.307 38.000 0.016 0.000 1.289 122 I HN 0.209 nan 8.210 nan 0.000 0.436 123 M N 5.239 124.806 119.600 -0.056 0.000 2.664 123 M HA 0.578 5.058 4.480 -0.000 0.000 0.314 123 M C -0.775 175.486 176.300 -0.064 0.000 1.200 123 M CA -1.031 54.228 55.300 -0.067 0.000 0.916 123 M CB 2.677 35.246 32.600 -0.052 0.000 1.717 123 M HN 0.129 nan 8.290 nan 0.000 0.470 124 V N 1.722 121.579 119.914 -0.094 0.000 2.325 124 V HA 0.239 4.359 4.120 -0.000 0.000 0.280 124 V C 0.234 176.319 176.094 -0.014 0.000 1.016 124 V CA -0.682 61.575 62.300 -0.071 0.000 0.818 124 V CB 0.744 32.451 31.823 -0.194 0.000 1.019 124 V HN 1.100 nan 8.190 nan 0.000 0.434 125 N N 3.656 122.370 118.700 0.023 0.000 2.699 125 N HA -0.256 4.484 4.740 -0.000 0.000 0.256 125 N C 1.025 176.548 175.510 0.021 0.000 0.993 125 N CA 0.841 53.913 53.050 0.037 0.000 0.759 125 N CB -0.642 37.882 38.487 0.063 0.000 0.906 125 N HN 1.293 nan 8.380 nan 0.000 0.541 126 G N -0.315 108.488 108.800 0.005 0.000 2.981 126 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.199 126 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.199 126 G C -0.084 174.808 174.900 -0.013 0.000 1.586 126 G CA 0.031 45.131 45.100 0.000 0.000 1.162 126 G HN 0.457 nan 8.290 nan 0.000 0.538 127 R N -0.019 120.467 120.500 -0.024 0.000 2.732 127 R HA 0.655 4.995 4.340 -0.000 0.000 0.278 127 R C -0.006 176.257 176.300 -0.063 0.000 0.976 127 R CA -0.129 55.950 56.100 -0.034 0.000 0.963 127 R CB 2.247 32.533 30.300 -0.023 0.000 1.150 127 R HN 0.636 nan 8.270 nan 0.000 0.478 128 V N 3.914 123.796 119.914 -0.052 0.000 2.450 128 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 128 V C -0.732 175.312 176.094 -0.083 0.000 1.019 128 V CA 0.237 62.501 62.300 -0.060 0.000 1.062 128 V CB 0.450 32.251 31.823 -0.036 0.000 0.979 128 V HN 0.416 nan 8.190 nan 0.000 0.477 129 V N 7.906 127.740 119.914 -0.133 0.000 2.555 129 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 129 V C 0.551 176.586 176.094 -0.098 0.000 1.038 129 V CA -0.242 61.952 62.300 -0.176 0.000 0.887 129 V CB 1.953 33.498 31.823 -0.464 0.000 0.991 129 V HN 0.986 nan 8.190 nan 0.000 0.434 130 N N 2.601 121.280 118.700 -0.034 0.000 2.166 130 N HA 0.070 4.810 4.740 -0.000 0.000 0.213 130 N C -0.028 175.517 175.510 0.058 0.000 1.222 130 N CA -0.232 52.829 53.050 0.019 0.000 0.900 130 N CB 0.578 39.083 38.487 0.031 0.000 1.055 130 N HN 0.410 nan 8.380 nan 0.000 0.515 131 I N 2.596 123.212 120.570 0.076 0.000 2.483 131 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 131 I C 1.851 178.061 176.117 0.154 0.000 1.112 131 I CA -0.498 60.875 61.300 0.122 0.000 1.350 131 I CB -0.096 37.997 38.000 0.154 0.000 1.419 131 I HN 0.100 nan 8.210 nan 0.000 0.523 132 A N 5.791 128.692 122.820 0.135 0.000 1.927 132 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 132 A C 2.142 179.832 177.584 0.177 0.000 1.185 132 A CA 2.315 54.439 52.037 0.146 0.000 0.639 132 A CB -0.641 18.439 19.000 0.133 0.000 0.820 132 A HN 0.774 nan 8.150 nan 0.000 0.451 133 S N -2.065 113.742 115.700 0.177 0.000 2.603 133 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 133 S C 0.525 175.229 174.600 0.174 0.000 0.972 133 S CA -0.064 58.250 58.200 0.191 0.000 0.935 133 S CB -0.853 62.452 63.200 0.175 0.000 0.769 133 S HN 0.479 nan 8.310 nan 0.000 0.536 134 Y N 3.284 123.621 120.300 0.062 0.000 2.852 134 Y HA 0.090 4.640 4.550 -0.000 0.000 0.343 134 Y C 0.543 176.452 175.900 0.014 0.000 1.280 134 Y CA -0.079 58.041 58.100 0.034 0.000 1.604 134 Y CB 0.142 38.617 38.460 0.026 0.000 1.216 134 Y HN 0.275 nan 8.280 nan 0.000 0.541 135 Q N 5.006 124.584 119.800 -0.369 0.000 2.293 135 Q HA 0.360 4.700 4.340 -0.000 0.000 0.263 135 Q C -1.406 174.373 176.000 -0.369 0.000 1.002 135 Q CA -0.255 55.387 55.803 -0.269 0.000 0.910 135 Q CB 0.664 29.273 28.738 -0.216 0.000 1.185 135 Q HN 0.594 nan 8.270 nan 0.000 0.401 136 V N 4.084 123.856 119.914 -0.237 0.000 2.644 136 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 136 V C -0.112 175.707 176.094 -0.459 0.000 1.053 136 V CA -0.186 61.945 62.300 -0.281 0.000 0.987 136 V CB 1.624 33.205 31.823 -0.403 0.000 1.006 136 V HN 1.015 nan 8.190 nan 0.000 0.472 137 S N 5.291 120.871 115.700 -0.200 0.000 2.689 137 S HA 0.690 5.160 4.470 -0.000 0.000 0.306 137 S C -2.923 171.901 174.600 0.373 0.000 1.104 137 S CA -1.760 56.465 58.200 0.041 0.000 0.973 137 S CB 1.858 65.089 63.200 0.052 0.000 1.121 137 S HN 0.574 nan 8.310 nan 0.000 0.523 138 P HA 0.176 nan 4.420 nan 0.000 0.269 138 P C -0.089 177.359 177.300 0.247 0.000 1.215 138 P CA 0.280 63.594 63.100 0.356 0.000 0.780 138 P CB 0.123 31.934 31.700 0.186 0.000 0.898 139 N N -1.676 117.141 118.700 0.194 0.000 2.951 139 N HA -0.167 4.573 4.740 -0.000 0.000 0.218 139 N C 0.124 175.727 175.510 0.156 0.000 0.858 139 N CA 1.423 54.554 53.050 0.135 0.000 1.050 139 N CB -1.881 36.664 38.487 0.097 0.000 1.012 139 N HN 0.533 nan 8.380 nan 0.000 0.611 140 D N 1.107 121.637 120.400 0.216 0.000 2.472 140 D HA 0.216 4.856 4.640 -0.000 0.000 0.237 140 D C 0.200 176.607 176.300 0.179 0.000 1.141 140 D CA 0.272 54.383 54.000 0.185 0.000 0.875 140 D CB 0.885 41.800 40.800 0.192 0.000 1.192 140 D HN -0.021 nan 8.370 nan 0.000 0.450 141 V N 2.518 122.508 119.914 0.127 0.000 2.834 141 V HA 0.544 4.664 4.120 -0.000 0.000 0.313 141 V C 0.097 176.255 176.094 0.108 0.000 1.060 141 V CA -0.773 61.596 62.300 0.113 0.000 0.989 141 V CB 1.985 33.855 31.823 0.078 0.000 1.041 141 V HN 0.326 nan 8.190 nan 0.000 0.459 142 V N 2.986 122.975 119.914 0.125 0.000 2.624 142 V HA 0.656 4.776 4.120 -0.000 0.000 0.294 142 V C -0.378 175.810 176.094 0.157 0.000 1.077 142 V CA 0.125 62.502 62.300 0.129 0.000 0.905 142 V CB 1.836 33.760 31.823 0.168 0.000 1.025 142 V HN 1.119 nan 8.190 nan 0.000 0.440 143 S N 6.551 122.278 115.700 0.045 0.000 2.648 143 S HA 0.766 5.236 4.470 -0.000 0.000 0.305 143 S C -0.361 174.119 174.600 -0.200 0.000 1.094 143 S CA -0.962 57.202 58.200 -0.060 0.000 0.983 143 S CB 1.986 65.156 63.200 -0.050 0.000 1.101 143 S HN 0.704 nan 8.310 nan 0.000 0.514 144 I N 1.776 122.109 120.570 -0.394 0.000 2.441 144 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 144 I C 0.857 176.862 176.117 -0.187 0.000 1.049 144 I CA -0.579 60.505 61.300 -0.360 0.000 1.381 144 I CB 0.688 38.406 38.000 -0.470 0.000 1.409 144 I HN 0.690 nan 8.210 nan 0.000 0.523 145 R N 5.148 125.573 120.500 -0.126 0.000 2.802 145 R HA -0.090 4.250 4.340 -0.000 0.000 0.264 145 R C 1.024 177.278 176.300 -0.076 0.000 0.996 145 R CA 0.521 56.574 56.100 -0.079 0.000 1.123 145 R CB 0.496 30.765 30.300 -0.052 0.000 0.996 145 R HN 0.550 nan 8.270 nan 0.000 0.444 146 E N 2.726 122.894 120.200 -0.055 0.000 2.216 146 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 146 E C 0.571 177.147 176.600 -0.040 0.000 0.988 146 E CA 1.169 57.540 56.400 -0.048 0.000 0.834 146 E CB -0.084 29.595 29.700 -0.036 0.000 0.772 146 E HN 0.623 nan 8.360 nan 0.000 0.479 147 K N 0.081 120.461 120.400 -0.033 0.000 2.500 147 K HA 0.449 4.769 4.320 -0.000 0.000 0.206 147 K C 0.995 177.580 176.600 -0.026 0.000 1.034 147 K CA 0.432 56.704 56.287 -0.025 0.000 1.179 147 K CB 0.532 33.022 32.500 -0.016 0.000 0.884 147 K HN 0.032 nan 8.250 nan 0.000 0.493 148 A N 0.802 123.598 122.820 -0.040 0.000 2.312 148 A HA 0.158 4.477 4.320 -0.000 0.000 0.215 148 A C 1.333 178.882 177.584 -0.059 0.000 1.256 148 A CA -0.339 51.673 52.037 -0.042 0.000 0.966 148 A CB 0.076 19.047 19.000 -0.048 0.000 1.053 148 A HN 0.182 nan 8.150 nan 0.000 0.510 149 K N 0.630 120.987 120.400 -0.071 0.000 2.360 149 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 149 K C 0.686 177.258 176.600 -0.047 0.000 1.046 149 K CA 0.853 57.094 56.287 -0.078 0.000 0.940 149 K CB 0.027 32.483 32.500 -0.073 0.000 0.748 149 K HN 0.145 nan 8.250 nan 0.000 0.465 150 K N 0.891 121.271 120.400 -0.033 0.000 2.444 150 K HA 0.011 4.331 4.320 -0.000 0.000 0.193 150 K C 0.290 176.881 176.600 -0.014 0.000 1.024 150 K CA 0.259 56.534 56.287 -0.020 0.000 1.077 150 K CB 0.156 32.647 32.500 -0.015 0.000 0.833 150 K HN 0.205 nan 8.250 nan 0.000 0.517 151 Q N 1.559 121.348 119.800 -0.018 0.000 2.348 151 Q HA 0.010 4.350 4.340 -0.000 0.000 0.251 151 Q C 0.696 176.695 176.000 -0.001 0.000 1.113 151 Q CA -0.215 55.583 55.803 -0.008 0.000 0.902 151 Q CB 0.539 29.270 28.738 -0.011 0.000 1.333 151 Q HN 0.256 nan 8.270 nan 0.000 0.457 152 S N 3.718 119.420 115.700 0.002 0.000 2.399 152 S HA -0.385 4.085 4.470 -0.000 0.000 0.235 152 S C 1.715 176.322 174.600 0.012 0.000 1.063 152 S CA 1.735 59.938 58.200 0.006 0.000 1.070 152 S CB -0.402 62.802 63.200 0.007 0.000 0.904 152 S HN 0.816 nan 8.310 nan 0.000 0.456 153 R N 1.179 121.687 120.500 0.013 0.000 2.080 153 R HA -0.080 4.260 4.340 -0.000 0.000 0.236 153 R C 2.333 178.653 176.300 0.033 0.000 1.137 153 R CA 1.893 58.005 56.100 0.020 0.000 0.943 153 R CB -0.913 29.397 30.300 0.016 0.000 0.846 153 R HN 0.405 nan 8.270 nan 0.000 0.431 154 V N 1.463 121.397 119.914 0.033 0.000 2.427 154 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 154 V C 2.048 178.180 176.094 0.063 0.000 1.051 154 V CA 1.727 64.063 62.300 0.061 0.000 1.048 154 V CB -0.354 31.492 31.823 0.040 0.000 0.666 154 V HN 0.381 nan 8.190 nan 0.000 0.456 155 K N 0.197 120.618 120.400 0.035 0.000 2.152 155 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 155 K C 2.152 178.771 176.600 0.032 0.000 1.048 155 K CA 1.496 57.802 56.287 0.031 0.000 0.933 155 K CB -0.381 32.129 32.500 0.015 0.000 0.721 155 K HN 0.605 nan 8.250 nan 0.000 0.447 156 A N 1.168 124.006 122.820 0.030 0.000 2.014 156 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 156 A C 2.299 179.900 177.584 0.028 0.000 1.163 156 A CA 1.370 53.422 52.037 0.026 0.000 0.652 156 A CB -0.335 18.680 19.000 0.025 0.000 0.808 156 A HN 0.303 nan 8.150 nan 0.000 0.449 157 A N 0.184 123.030 122.820 0.044 0.000 1.877 157 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 157 A C 1.997 179.583 177.584 0.003 0.000 1.186 157 A CA 1.619 53.679 52.037 0.039 0.000 0.620 157 A CB -0.636 18.412 19.000 0.080 0.000 0.822 157 A HN 0.465 nan 8.150 nan 0.000 0.443 158 L N -0.147 121.091 121.223 0.026 0.000 2.291 158 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 158 L C 2.406 179.263 176.870 -0.022 0.000 1.120 158 L CA 1.449 56.285 54.840 -0.008 0.000 0.799 158 L CB -0.537 41.549 42.059 0.045 0.000 0.925 158 L HN 0.562 nan 8.230 nan 0.000 0.446 159 E N 0.943 121.140 120.200 -0.005 0.000 2.017 159 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 159 E C 2.142 178.729 176.600 -0.020 0.000 0.997 159 E CA 1.382 57.777 56.400 -0.009 0.000 0.804 159 E CB -0.023 29.678 29.700 0.002 0.000 0.757 159 E HN 0.302 nan 8.360 nan 0.000 0.448 160 L N 0.893 122.106 121.223 -0.017 0.000 2.187 160 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 160 L C 2.556 179.393 176.870 -0.054 0.000 1.100 160 L CA 1.676 56.504 54.840 -0.019 0.000 0.765 160 L CB -1.750 40.309 42.059 -0.001 0.000 0.904 160 L HN 0.228 nan 8.230 nan 0.000 0.437 161 A N -0.266 122.501 122.820 -0.089 0.000 1.854 161 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 161 A C 2.138 179.655 177.584 -0.112 0.000 1.192 161 A CA 1.161 53.111 52.037 -0.145 0.000 0.611 161 A CB -0.416 18.470 19.000 -0.190 0.000 0.832 161 A HN 0.453 nan 8.150 nan 0.000 0.442 162 E N -0.792 119.359 120.200 -0.081 0.000 2.187 162 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 162 E C 1.773 178.342 176.600 -0.052 0.000 1.004 162 E CA 1.516 57.879 56.400 -0.063 0.000 0.813 162 E CB -0.120 29.554 29.700 -0.042 0.000 0.736 162 E HN 0.665 nan 8.360 nan 0.000 0.468 163 Q N 0.264 120.038 119.800 -0.043 0.000 2.282 163 Q HA 0.069 4.409 4.340 -0.000 0.000 0.205 163 Q C 0.339 176.324 176.000 -0.025 0.000 0.915 163 Q CA 0.169 55.957 55.803 -0.026 0.000 0.949 163 Q CB 0.246 28.978 28.738 -0.012 0.000 1.035 163 Q HN 0.061 nan 8.270 nan 0.000 0.484 164 R N -1.479 118.990 120.500 -0.052 0.000 3.237 164 R HA 0.223 4.563 4.340 -0.000 0.000 0.193 164 R C 0.829 177.093 176.300 -0.061 0.000 1.551 164 R CA 0.070 56.136 56.100 -0.057 0.000 0.855 164 R CB 0.085 30.319 30.300 -0.110 0.000 2.062 164 R HN 0.068 nan 8.270 nan 0.000 0.507 165 E N 1.056 121.206 120.200 -0.083 0.000 2.132 165 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 165 E C -0.765 175.775 176.600 -0.099 0.000 0.951 165 E CA 0.653 57.011 56.400 -0.070 0.000 0.843 165 E CB 0.312 29.980 29.700 -0.054 0.000 0.807 165 E HN 0.371 nan 8.360 nan 0.000 0.467 166 K N 1.101 121.408 120.400 -0.155 0.000 5.905 166 K HA -0.054 4.266 4.320 -0.000 0.000 0.743 166 K C -2.476 173.981 176.600 -0.238 0.000 1.570 166 K CA 0.353 56.518 56.287 -0.204 0.000 1.628 166 K CB -0.901 31.504 32.500 -0.158 0.000 2.100 166 K HN 0.271 nan 8.250 nan 0.000 0.325 167 P HA -0.066 nan 4.420 nan 0.000 0.267 167 P C 0.470 177.450 177.300 -0.533 0.000 1.195 167 P CA 0.228 62.923 63.100 -0.674 0.000 0.773 167 P CB 0.697 31.515 31.700 -1.470 0.000 0.837 168 T N -1.198 113.180 114.554 -0.292 0.000 3.033 168 T HA -0.027 4.323 4.350 -0.000 0.000 0.248 168 T C 1.206 175.841 174.700 -0.108 0.000 1.040 168 T CA 0.382 62.420 62.100 -0.103 0.000 1.133 168 T CB -0.670 68.242 68.868 0.073 0.000 0.895 168 T HN 0.653 nan 8.240 nan 0.000 0.465 169 W N 3.580 124.807 121.300 -0.122 0.000 3.109 169 W HA 0.449 5.109 4.660 -0.000 0.000 0.242 169 W C -0.707 175.659 176.519 -0.256 0.000 1.318 169 W CA -0.834 56.394 57.345 -0.196 0.000 1.491 169 W CB -1.061 28.259 29.460 -0.234 0.000 1.120 169 W HN 0.088 nan 8.180 nan 0.000 0.715 170 L N -0.434 120.496 121.223 -0.488 0.000 2.639 170 L HA 0.431 4.771 4.340 -0.000 0.000 0.264 170 L C -0.246 176.461 176.870 -0.273 0.000 0.948 170 L CA -1.916 52.705 54.840 -0.364 0.000 0.912 170 L CB 0.357 42.182 42.059 -0.390 0.000 1.294 170 L HN 0.179 nan 8.230 nan 0.000 0.412 171 E N 2.082 122.189 120.200 -0.156 0.000 2.376 171 E HA 0.710 5.060 4.350 -0.000 0.000 0.254 171 E C -0.643 175.901 176.600 -0.094 0.000 1.213 171 E CA -0.944 55.388 56.400 -0.114 0.000 0.945 171 E CB 2.354 32.016 29.700 -0.064 0.000 1.057 171 E HN 0.711 nan 8.360 nan 0.000 0.479 172 V N 1.209 121.081 119.914 -0.070 0.000 2.839 172 V HA 0.120 4.240 4.120 -0.000 0.000 0.284 172 V C -2.096 173.995 176.094 -0.005 0.000 1.397 172 V CA -0.813 61.466 62.300 -0.036 0.000 0.938 172 V CB 1.852 33.612 31.823 -0.105 0.000 1.112 172 V HN 0.868 nan 8.190 nan 0.000 0.443 173 D N 5.696 126.119 120.400 0.038 0.000 2.468 173 D HA 0.559 5.199 4.640 -0.000 0.000 0.218 173 D C 1.119 177.460 176.300 0.068 0.000 1.155 173 D CA 0.430 54.452 54.000 0.037 0.000 0.924 173 D CB 1.535 42.352 40.800 0.030 0.000 1.029 173 D HN 0.844 nan 8.370 nan 0.000 0.515 174 A N 3.015 125.870 122.820 0.059 0.000 2.076 174 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 174 A C 2.071 179.687 177.584 0.054 0.000 1.160 174 A CA 1.611 53.699 52.037 0.084 0.000 0.653 174 A CB -0.565 18.462 19.000 0.046 0.000 0.801 174 A HN 0.586 nan 8.150 nan 0.000 0.455 175 G N -0.068 108.750 108.800 0.030 0.000 2.418 175 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 175 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 175 G C 1.535 176.441 174.900 0.010 0.000 1.158 175 G CA 1.391 46.500 45.100 0.015 0.000 0.771 175 G HN 0.633 nan 8.290 nan 0.000 0.545 176 K N -0.479 119.930 120.400 0.014 0.000 2.353 176 K HA 0.337 4.657 4.320 -0.000 0.000 0.195 176 K C 1.202 177.790 176.600 -0.020 0.000 1.031 176 K CA -0.016 56.270 56.287 -0.002 0.000 1.079 176 K CB -0.234 32.268 32.500 0.003 0.000 0.857 176 K HN 0.143 nan 8.250 nan 0.000 0.535 177 M N 0.803 120.411 119.600 0.014 0.000 2.653 177 M HA -0.241 4.239 4.480 -0.000 0.000 0.203 177 M C -0.928 175.325 176.300 -0.078 0.000 0.502 177 M CA 0.873 56.146 55.300 -0.045 0.000 0.601 177 M CB -1.420 31.041 32.600 -0.231 0.000 2.228 177 M HN 0.289 nan 8.290 nan 0.000 0.711 178 E N -0.727 119.525 120.200 0.087 0.000 2.212 178 E HA 0.749 5.099 4.350 -0.000 0.000 0.268 178 E C 0.165 176.894 176.600 0.216 0.000 0.902 178 E CA -0.223 56.247 56.400 0.117 0.000 0.779 178 E CB 1.918 31.648 29.700 0.051 0.000 1.172 178 E HN 0.309 nan 8.360 nan 0.000 0.409 179 G N 0.861 109.804 108.800 0.237 0.000 2.619 179 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 179 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 179 G C -1.190 173.782 174.900 0.120 0.000 1.334 179 G CA -0.471 44.721 45.100 0.153 0.000 0.934 179 G HN 0.391 nan 8.290 nan 0.000 0.476 180 T N 0.565 115.166 114.554 0.079 0.000 2.812 180 T HA 0.297 4.647 4.350 -0.000 0.000 0.282 180 T C -0.909 173.867 174.700 0.126 0.000 0.990 180 T CA -0.311 61.852 62.100 0.105 0.000 0.960 180 T CB 1.534 70.441 68.868 0.064 0.000 0.948 180 T HN 0.374 nan 8.240 nan 0.000 0.438 181 F N 4.574 124.556 119.950 0.053 0.000 2.662 181 F HA 0.248 4.775 4.527 0.000 0.000 0.343 181 F C 1.553 177.408 175.800 0.091 0.000 1.302 181 F CA -0.404 57.645 58.000 0.082 0.000 1.142 181 F CB -0.066 39.006 39.000 0.121 0.000 1.524 181 F HN 0.541 nan 8.300 nan 0.000 0.668 182 K N 3.506 123.798 120.400 -0.180 0.000 1.987 182 K HA -0.161 4.159 4.320 -0.000 0.000 0.216 182 K C 0.410 176.911 176.600 -0.166 0.000 1.051 182 K CA 1.727 57.937 56.287 -0.128 0.000 0.942 182 K CB 0.260 32.692 32.500 -0.113 0.000 0.722 182 K HN 0.569 nan 8.250 nan 0.000 0.444 183 R N -0.761 119.554 120.500 -0.308 0.000 2.846 183 R HA 0.317 4.657 4.340 -0.000 0.000 0.263 183 R C -0.889 175.162 176.300 -0.415 0.000 1.080 183 R CA -1.055 54.910 56.100 -0.226 0.000 0.961 183 R CB 0.627 30.879 30.300 -0.080 0.000 1.231 183 R HN -0.169 nan 8.270 nan 0.000 0.465 184 K N 1.915 122.229 120.400 -0.143 0.000 2.258 184 K HA 0.227 4.547 4.320 -0.000 0.000 0.264 184 K C -2.149 174.272 176.600 -0.299 0.000 1.007 184 K CA -1.424 54.807 56.287 -0.093 0.000 0.941 184 K CB 0.285 32.785 32.500 -0.001 0.000 0.966 184 K HN 0.396 nan 8.250 nan 0.000 0.480 185 P HA 0.101 nan 4.420 nan 0.000 0.276 185 P C 0.190 177.231 177.300 -0.431 0.000 1.244 185 P CA -0.162 62.401 63.100 -0.895 0.000 0.801 185 P CB 1.066 31.904 31.700 -1.436 0.000 1.006 186 E N 1.437 121.440 120.200 -0.327 0.000 2.022 186 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 186 E C 1.394 177.892 176.600 -0.169 0.000 0.969 186 E CA 1.110 57.402 56.400 -0.181 0.000 0.834 186 E CB 0.127 29.763 29.700 -0.107 0.000 0.798 186 E HN 0.455 nan 8.360 nan 0.000 0.467 187 R N -1.346 119.064 120.500 -0.149 0.000 2.185 187 R HA -0.055 4.285 4.340 -0.000 0.000 0.029 187 R C 1.160 177.419 176.300 -0.068 0.000 0.821 187 R CA 1.173 57.208 56.100 -0.108 0.000 3.402 187 R CB -1.047 29.209 30.300 -0.074 0.000 0.828 187 R HN 0.129 nan 8.270 nan 0.000 0.566 188 S N 0.755 116.426 115.700 -0.048 0.000 2.889 188 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 188 S C 0.078 174.676 174.600 -0.003 0.000 0.978 188 S CA 1.058 59.246 58.200 -0.019 0.000 1.010 188 S CB -0.210 62.983 63.200 -0.013 0.000 0.799 188 S HN 0.600 nan 8.310 nan 0.000 0.534 189 D N -1.030 119.360 120.400 -0.016 0.000 2.292 189 D HA 0.121 4.761 4.640 -0.000 0.000 0.322 189 D C 1.114 177.436 176.300 0.037 0.000 1.087 189 D CA -0.447 53.580 54.000 0.046 0.000 0.857 189 D CB -0.605 40.261 40.800 0.110 0.000 1.445 189 D HN 0.394 nan 8.370 nan 0.000 0.528 190 L N 0.524 121.697 121.223 -0.084 0.000 2.221 190 L HA 0.236 4.576 4.340 -0.000 0.000 0.202 190 L C 0.538 177.408 176.870 0.000 0.000 1.074 190 L CA 0.448 55.231 54.840 -0.095 0.000 0.795 190 L CB 0.086 42.013 42.059 -0.220 0.000 0.960 190 L HN -0.107 nan 8.230 nan 0.000 0.458 191 S N -0.200 115.497 115.700 -0.005 0.000 2.731 191 S HA 0.367 4.837 4.470 -0.000 0.000 0.249 191 S C 0.333 174.959 174.600 0.044 0.000 1.390 191 S CA 0.162 58.374 58.200 0.020 0.000 0.964 191 S CB 0.878 64.087 63.200 0.014 0.000 0.965 191 S HN 0.632 nan 8.310 nan 0.000 0.579 192 A N 0.284 123.134 122.820 0.049 0.000 3.292 192 A HA 0.354 4.674 4.320 -0.000 0.000 0.072 192 A C -1.287 176.331 177.584 0.055 0.000 1.384 192 A CA -0.252 51.820 52.037 0.058 0.000 1.852 192 A CB -0.653 18.393 19.000 0.077 0.000 1.813 192 A HN 0.598 nan 8.150 nan 0.000 0.792 193 D N 1.371 121.806 120.400 0.060 0.000 2.738 193 D HA 0.405 5.045 4.640 -0.000 0.000 0.246 193 D C -0.205 176.122 176.300 0.045 0.000 1.270 193 D CA 0.225 54.254 54.000 0.049 0.000 0.833 193 D CB 0.043 40.868 40.800 0.041 0.000 1.040 193 D HN 0.504 nan 8.370 nan 0.000 0.487 194 I N -1.017 119.585 120.570 0.053 0.000 2.328 194 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 194 I C -0.532 175.614 176.117 0.048 0.000 1.012 194 I CA -1.059 60.269 61.300 0.046 0.000 1.195 194 I CB 0.984 39.026 38.000 0.068 0.000 1.350 194 I HN -0.215 nan 8.210 nan 0.000 0.464 195 N N 6.529 125.242 118.700 0.021 0.000 3.188 195 N HA -0.002 4.738 4.740 -0.000 0.000 0.279 195 N C 1.402 176.885 175.510 -0.045 0.000 1.213 195 N CA -0.289 52.793 53.050 0.052 0.000 1.138 195 N CB 0.289 38.760 38.487 -0.028 0.000 1.417 195 N HN 0.624 nan 8.380 nan 0.000 0.526 196 E N 1.137 121.364 120.200 0.044 0.000 2.279 196 E HA -0.379 3.971 4.350 -0.000 0.000 0.205 196 E C 0.959 177.578 176.600 0.031 0.000 1.028 196 E CA 1.840 58.258 56.400 0.031 0.000 0.830 196 E CB -0.694 29.031 29.700 0.042 0.000 0.736 196 E HN 0.829 nan 8.360 nan 0.000 0.478 197 H N 0.741 119.827 119.070 0.027 0.000 2.319 197 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 197 H C 2.507 177.864 175.328 0.048 0.000 1.092 197 H CA 1.538 57.608 56.048 0.037 0.000 1.302 197 H CB -0.670 29.109 29.762 0.029 0.000 1.373 197 H HN 0.086 nan 8.280 nan 0.000 0.497 198 L N 0.956 121.859 121.223 -0.533 0.000 2.013 198 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 198 L C 2.817 179.626 176.870 -0.100 0.000 1.073 198 L CA 2.006 56.675 54.840 -0.286 0.000 0.753 198 L CB -0.650 41.207 42.059 -0.336 0.000 0.890 198 L HN 0.570 nan 8.230 nan 0.000 0.432 199 I N -2.818 117.697 120.570 -0.092 0.000 2.676 199 I HA -0.139 4.031 4.170 -0.000 0.000 0.259 199 I C 2.269 178.345 176.117 -0.068 0.000 1.194 199 I CA 0.829 62.081 61.300 -0.079 0.000 1.473 199 I CB -0.145 37.835 38.000 -0.033 0.000 1.096 199 I HN -0.044 nan 8.210 nan 0.000 0.443 200 V N 2.202 122.157 119.914 0.069 0.000 2.239 200 V HA -0.211 3.909 4.120 -0.000 0.000 0.242 200 V C 2.562 178.766 176.094 0.182 0.000 1.038 200 V CA 2.213 64.662 62.300 0.248 0.000 1.002 200 V CB -0.716 31.259 31.823 0.253 0.000 0.641 200 V HN 0.435 nan 8.190 nan 0.000 0.449 201 E N 0.039 120.322 120.200 0.138 0.000 2.086 201 E HA -0.344 4.006 4.350 -0.000 0.000 0.205 201 E C 2.189 178.862 176.600 0.122 0.000 1.027 201 E CA 2.039 58.514 56.400 0.125 0.000 0.830 201 E CB -0.437 29.328 29.700 0.107 0.000 0.751 201 E HN 0.486 nan 8.360 nan 0.000 0.456 202 L N -0.059 121.238 121.223 0.124 0.000 2.129 202 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 202 L C 2.121 179.142 176.870 0.252 0.000 1.087 202 L CA 1.532 56.486 54.840 0.191 0.000 0.757 202 L CB -0.158 42.014 42.059 0.188 0.000 0.896 202 L HN 0.212 nan 8.230 nan 0.000 0.434 203 Y N -0.988 119.218 120.300 -0.157 0.000 2.201 203 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 203 Y C 2.349 178.093 175.900 -0.260 0.000 1.119 203 Y CA 0.425 58.304 58.100 -0.369 0.000 1.127 203 Y CB 0.008 37.840 38.460 -1.048 0.000 1.019 203 Y HN 0.222 nan 8.280 nan 0.000 0.514 204 S N 0.917 116.635 115.700 0.030 0.000 3.048 204 S HA 0.043 4.513 4.470 -0.000 0.000 0.254 204 S C 0.102 174.742 174.600 0.066 0.000 1.084 204 S CA -0.122 58.140 58.200 0.102 0.000 1.195 204 S CB -0.544 62.782 63.200 0.211 0.000 0.870 204 S HN 0.243 nan 8.310 nan 0.000 0.483 205 K N 0.000 120.419 120.400 0.032 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.301 56.287 0.024 0.000 0.838 205 K CB 0.000 32.525 32.500 0.041 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543