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 2qp0_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 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.035 19.000 0.057 0.000 0.831 2 R N -0.637 119.922 120.500 0.098 0.000 2.569 2 R HA 0.261 4.601 4.340 -0.000 0.000 0.429 2 R C 0.095 176.522 176.300 0.211 0.000 0.994 2 R CA 0.411 56.592 56.100 0.135 0.000 1.089 2 R CB -0.418 29.951 30.300 0.114 0.000 1.420 2 R HN 1.304 nan 8.270 nan 0.000 0.615 3 Y N 0.850 121.168 120.300 0.030 0.000 2.783 3 Y HA -0.482 4.068 4.550 -0.000 0.000 0.474 3 Y C -0.406 175.506 175.900 0.019 0.000 1.132 3 Y CA 2.370 60.483 58.100 0.022 0.000 2.790 3 Y CB -0.912 37.559 38.460 0.017 0.000 1.128 3 Y HN 0.178 nan 8.280 nan 0.000 0.608 4 L N -0.003 121.208 121.223 -0.020 0.000 3.000 4 L HA 0.155 4.495 4.340 -0.000 0.000 0.682 4 L C 0.040 176.662 176.870 -0.414 0.000 1.047 4 L CA 0.963 55.733 54.840 -0.116 0.000 1.334 4 L CB -1.921 40.090 42.059 -0.079 0.000 1.859 4 L HN 1.305 nan 8.230 nan 0.000 0.890 5 G N 1.825 110.475 108.800 -0.250 0.000 2.341 5 G HA2 0.605 4.565 3.960 -0.000 0.000 0.299 5 G HA3 0.605 4.565 3.960 -0.000 0.000 0.299 5 G C -3.119 171.866 174.900 0.143 0.000 1.274 5 G CA -0.312 44.660 45.100 -0.213 0.000 0.853 5 G HN 0.218 nan 8.290 nan 0.000 0.493 6 P HA 0.165 nan 4.420 nan 0.000 0.266 6 P C 0.621 178.034 177.300 0.189 0.000 1.419 6 P CA 0.087 63.268 63.100 0.134 0.000 1.112 6 P CB 0.686 32.434 31.700 0.081 0.000 1.438 7 K N 1.935 122.432 120.400 0.162 0.000 2.020 7 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 7 K C 1.955 178.553 176.600 -0.003 0.000 1.050 7 K CA 1.007 57.330 56.287 0.060 0.000 0.929 7 K CB -0.380 32.139 32.500 0.032 0.000 0.714 7 K HN 0.291 nan 8.250 nan 0.000 0.443 8 L N 1.900 123.127 121.223 0.008 0.000 2.034 8 L HA -0.269 4.071 4.340 -0.000 0.000 0.217 8 L C 2.491 179.350 176.870 -0.018 0.000 1.077 8 L CA 1.846 56.678 54.840 -0.013 0.000 0.769 8 L CB -1.148 40.911 42.059 0.000 0.000 0.890 8 L HN 0.319 nan 8.230 nan 0.000 0.435 9 K N 0.001 120.406 120.400 0.009 0.000 2.107 9 K HA -0.234 4.086 4.320 -0.000 0.000 0.211 9 K C 2.144 178.734 176.600 -0.017 0.000 1.049 9 K CA 1.561 57.855 56.287 0.011 0.000 0.927 9 K CB -0.100 32.429 32.500 0.048 0.000 0.714 9 K HN 0.307 nan 8.250 nan 0.000 0.452 10 L N 0.177 121.373 121.223 -0.044 0.000 1.994 10 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 10 L C 2.475 179.285 176.870 -0.100 0.000 1.071 10 L CA 1.530 56.313 54.840 -0.094 0.000 0.745 10 L CB -0.808 41.144 42.059 -0.178 0.000 0.892 10 L HN 0.152 nan 8.230 nan 0.000 0.431 11 S N -0.511 115.123 115.700 -0.109 0.000 2.462 11 S HA -0.145 4.325 4.470 -0.000 0.000 0.243 11 S C 2.027 176.574 174.600 -0.087 0.000 1.003 11 S CA 1.091 59.219 58.200 -0.120 0.000 0.970 11 S CB -0.241 62.884 63.200 -0.124 0.000 0.762 11 S HN 0.350 nan 8.310 nan 0.000 0.510 12 R N 0.619 121.082 120.500 -0.061 0.000 2.057 12 R HA 0.115 4.455 4.340 -0.000 0.000 0.224 12 R C 2.485 178.759 176.300 -0.043 0.000 1.136 12 R CA 0.892 56.966 56.100 -0.043 0.000 0.968 12 R CB -0.333 29.951 30.300 -0.025 0.000 0.863 12 R HN 0.138 nan 8.270 nan 0.000 0.433 13 R N 1.576 122.049 120.500 -0.044 0.000 2.120 13 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 13 R C 1.530 177.795 176.300 -0.058 0.000 1.123 13 R CA 1.462 57.536 56.100 -0.044 0.000 0.975 13 R CB -0.070 30.205 30.300 -0.042 0.000 0.866 13 R HN 0.129 nan 8.270 nan 0.000 0.446 14 E N -1.315 118.840 120.200 -0.075 0.000 2.385 14 E HA 0.156 4.506 4.350 -0.000 0.000 0.194 14 E C 1.394 177.949 176.600 -0.074 0.000 1.013 14 E CA 0.837 57.187 56.400 -0.085 0.000 0.866 14 E CB 0.037 29.670 29.700 -0.111 0.000 0.832 14 E HN 0.486 nan 8.360 nan 0.000 0.500 15 G N 0.811 109.571 108.800 -0.067 0.000 2.304 15 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 15 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 15 G C 0.563 175.423 174.900 -0.066 0.000 1.014 15 G CA 0.848 45.915 45.100 -0.055 0.000 0.619 15 G HN 0.301 nan 8.290 nan 0.000 0.525 16 T N 0.955 115.453 114.554 -0.094 0.000 2.792 16 T HA 0.494 4.844 4.350 -0.000 0.000 0.280 16 T C -0.566 174.015 174.700 -0.198 0.000 0.990 16 T CA 0.106 62.134 62.100 -0.120 0.000 0.960 16 T CB 2.009 70.809 68.868 -0.114 0.000 0.939 16 T HN 0.399 nan 8.240 nan 0.000 0.439 17 D N 3.088 123.365 120.400 -0.205 0.000 2.451 17 D HA -0.023 4.617 4.640 -0.000 0.000 0.254 17 D C 0.588 176.512 176.300 -0.627 0.000 1.204 17 D CA -0.303 53.530 54.000 -0.278 0.000 0.896 17 D CB 0.389 41.094 40.800 -0.159 0.000 1.136 17 D HN 0.159 nan 8.370 nan 0.000 0.499 18 L N 5.392 126.267 121.223 -0.579 0.000 2.672 18 L HA 0.150 4.490 4.340 -0.000 0.000 0.236 18 L C 0.342 176.752 176.870 -0.767 0.000 1.186 18 L CA -0.114 54.239 54.840 -0.812 0.000 0.977 18 L CB -2.056 39.766 42.059 -0.395 0.000 1.203 18 L HN 0.544 nan 8.230 nan 0.000 0.448 19 F N -2.568 117.342 119.950 -0.066 0.000 3.093 19 F HA -0.275 4.252 4.527 -0.000 0.000 0.287 19 F C 1.262 177.007 175.800 -0.091 0.000 0.882 19 F CA 0.169 58.137 58.000 -0.054 0.000 1.063 19 F CB -2.525 36.445 39.000 -0.050 0.000 1.097 19 F HN 0.105 nan 8.300 nan 0.000 0.604 20 L N -1.375 119.829 121.223 -0.033 0.000 2.313 20 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 20 L C 1.861 178.737 176.870 0.010 0.000 1.119 20 L CA 1.324 56.139 54.840 -0.043 0.000 0.809 20 L CB -0.198 41.807 42.059 -0.089 0.000 0.933 20 L HN 0.067 nan 8.230 nan 0.000 0.449 21 K N -0.777 119.644 120.400 0.036 0.000 2.792 21 K HA 0.149 4.469 4.320 -0.000 0.000 0.207 21 K C 0.801 177.449 176.600 0.080 0.000 1.103 21 K CA 0.001 56.317 56.287 0.049 0.000 1.048 21 K CB 0.518 33.037 32.500 0.032 0.000 0.777 21 K HN -0.227 nan 8.250 nan 0.000 0.468 22 S N -0.101 115.674 115.700 0.126 0.000 3.009 22 S HA 0.049 4.519 4.470 -0.000 0.000 0.243 22 S C 1.387 176.059 174.600 0.120 0.000 1.012 22 S CA 0.504 58.800 58.200 0.160 0.000 1.113 22 S CB -0.663 62.696 63.200 0.265 0.000 0.827 22 S HN 0.547 nan 8.310 nan 0.000 0.495 23 G N 1.018 109.870 108.800 0.086 0.000 2.701 23 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.215 23 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.215 23 G C 0.948 175.877 174.900 0.048 0.000 1.297 23 G CA 1.627 46.766 45.100 0.064 0.000 0.807 23 G HN 0.739 nan 8.290 nan 0.000 0.608 24 V N -1.679 118.259 119.914 0.039 0.000 6.588 24 V HA 0.592 4.712 4.120 -0.000 0.000 0.141 24 V C 1.033 177.144 176.094 0.029 0.000 1.365 24 V CA 0.121 62.436 62.300 0.026 0.000 1.050 24 V CB -0.097 31.737 31.823 0.018 0.000 2.186 24 V HN 0.529 nan 8.190 nan 0.000 0.316 25 R N 1.444 121.958 120.500 0.022 0.000 3.064 25 R HA 0.684 5.024 4.340 -0.000 0.000 0.280 25 R C 1.167 177.485 176.300 0.029 0.000 1.182 25 R CA 0.644 56.758 56.100 0.022 0.000 1.155 25 R CB -1.268 29.042 30.300 0.016 0.000 1.112 25 R HN 2.212 nan 8.270 nan 0.000 0.564 26 A N -0.835 122.001 122.820 0.026 0.000 1.346 26 A HA -0.397 3.923 4.320 -0.000 0.000 0.342 26 A C 1.620 179.227 177.584 0.038 0.000 1.689 26 A CA 2.837 54.890 52.037 0.027 0.000 1.090 26 A CB -1.996 17.019 19.000 0.024 0.000 1.472 26 A HN 1.333 nan 8.150 nan 0.000 0.721 27 I N -1.822 118.778 120.570 0.049 0.000 3.885 27 I HA -0.381 3.789 4.170 -0.000 0.000 0.146 27 I C 0.206 176.353 176.117 0.051 0.000 0.350 27 I CA 2.242 63.587 61.300 0.074 0.000 1.245 27 I CB -1.617 36.442 38.000 0.098 0.000 1.094 27 I HN 1.257 nan 8.210 nan 0.000 0.213 28 D N -2.153 118.265 120.400 0.030 0.000 3.010 28 D HA 0.573 5.213 4.640 -0.000 0.000 0.353 28 D C -0.046 176.260 176.300 0.010 0.000 1.415 28 D CA 0.190 54.196 54.000 0.010 0.000 0.864 28 D CB 0.452 41.254 40.800 0.004 0.000 1.445 28 D HN 0.117 nan 8.370 nan 0.000 0.516 29 T N -1.120 113.435 114.554 0.003 0.000 0.541 29 T HA -0.135 4.215 4.350 -0.000 0.000 0.774 29 T C 0.054 174.758 174.700 0.005 0.000 0.992 29 T CA 0.872 62.974 62.100 0.004 0.000 4.077 29 T CB -1.050 67.823 68.868 0.007 0.000 2.303 29 T HN 1.031 nan 8.240 nan 0.000 0.398 30 K N -1.257 119.146 120.400 0.005 0.000 3.104 30 K HA -0.222 4.098 4.320 -0.000 0.000 0.285 30 K C 0.787 177.390 176.600 0.005 0.000 1.136 30 K CA 1.644 57.935 56.287 0.006 0.000 0.842 30 K CB -2.217 30.288 32.500 0.009 0.000 1.217 30 K HN 1.275 nan 8.250 nan 0.000 0.467 31 C N -3.862 115.439 119.300 0.003 0.000 3.897 31 C HA 0.387 4.847 4.460 -0.000 0.000 0.304 31 C C -0.061 174.928 174.990 -0.001 0.000 2.314 31 C CA -0.440 58.579 59.018 0.002 0.000 1.559 31 C CB -0.357 27.384 27.740 0.002 0.000 3.163 31 C HN 0.442 nan 8.230 nan 0.000 0.476 32 K N 0.070 120.469 120.400 -0.001 0.000 3.161 32 K HA -0.214 4.106 4.320 -0.000 0.000 0.270 32 K C -0.171 176.425 176.600 -0.007 0.000 1.115 32 K CA 0.806 57.091 56.287 -0.003 0.000 0.789 32 K CB -1.696 30.803 32.500 -0.002 0.000 1.256 32 K HN 0.752 nan 8.250 nan 0.000 0.492 33 I N 1.655 122.219 120.570 -0.009 0.000 2.815 33 I HA -0.097 4.073 4.170 -0.000 0.000 0.291 33 I C 1.395 177.502 176.117 -0.017 0.000 1.209 33 I CA 1.099 62.389 61.300 -0.017 0.000 1.431 33 I CB 0.223 38.212 38.000 -0.019 0.000 1.351 33 I HN 0.522 nan 8.210 nan 0.000 0.585 34 E N 2.362 122.548 120.200 -0.023 0.000 3.170 34 E HA -0.323 4.027 4.350 -0.000 0.000 0.284 34 E C -0.096 176.496 176.600 -0.013 0.000 0.967 34 E CA 0.772 57.160 56.400 -0.021 0.000 0.919 34 E CB -0.364 29.325 29.700 -0.019 0.000 1.469 34 E HN 0.804 nan 8.360 nan 0.000 0.444 35 Q N -0.413 119.381 119.800 -0.010 0.000 3.028 35 Q HA 0.650 4.990 4.340 -0.000 0.000 0.204 35 Q C -0.234 175.765 176.000 -0.002 0.000 1.155 35 Q CA 0.530 56.330 55.803 -0.005 0.000 0.447 35 Q CB 0.225 28.962 28.738 -0.003 0.000 5.412 35 Q HN 0.282 nan 8.270 nan 0.000 0.322 36 A N 1.363 124.184 122.820 0.002 0.000 2.415 36 A HA 0.377 4.697 4.320 -0.000 0.000 0.309 36 A C -1.901 175.687 177.584 0.006 0.000 1.356 36 A CA -1.174 50.868 52.037 0.008 0.000 0.998 36 A CB -0.256 18.752 19.000 0.014 0.000 1.145 36 A HN 0.394 nan 8.150 nan 0.000 0.545 37 P HA -0.082 nan 4.420 nan 0.000 0.220 37 P C 0.856 178.163 177.300 0.011 0.000 1.144 37 P CA 1.903 65.005 63.100 0.003 0.000 0.800 37 P CB 0.306 32.006 31.700 -0.001 0.000 0.772 38 G N -2.133 106.678 108.800 0.018 0.000 2.721 38 G HA2 0.317 4.277 3.960 -0.000 0.000 0.296 38 G HA3 0.317 4.277 3.960 -0.000 0.000 0.296 38 G C 0.155 175.062 174.900 0.012 0.000 1.383 38 G CA -0.028 45.083 45.100 0.018 0.000 0.788 38 G HN -0.057 nan 8.290 nan 0.000 0.500 39 Q N -0.855 118.937 119.800 -0.013 0.000 2.096 39 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 39 Q C 1.497 177.454 176.000 -0.072 0.000 0.993 39 Q CA 2.692 58.453 55.803 -0.070 0.000 0.862 39 Q CB -0.355 28.305 28.738 -0.131 0.000 0.915 39 Q HN 0.575 nan 8.270 nan 0.000 0.416 40 H N -1.030 118.041 119.070 0.001 0.000 2.562 40 H HA 0.259 4.815 4.556 -0.000 0.000 0.267 40 H C 1.773 177.101 175.328 -0.001 0.000 0.959 40 H CA 0.770 56.818 56.048 0.001 0.000 1.204 40 H CB -0.113 29.650 29.762 0.001 0.000 1.430 40 H HN 0.535 nan 8.280 nan 0.000 0.545 41 G N 0.668 109.538 108.800 0.116 0.000 2.537 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 41 G C 1.771 176.700 174.900 0.048 0.000 1.111 41 G CA 0.717 45.854 45.100 0.063 0.000 0.748 41 G HN 0.439 nan 8.290 nan 0.000 0.564 42 A N -0.304 122.550 122.820 0.057 0.000 2.245 42 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 42 A C 1.728 179.334 177.584 0.037 0.000 1.171 42 A CA 0.757 52.819 52.037 0.041 0.000 0.688 42 A CB -0.124 18.902 19.000 0.042 0.000 0.781 42 A HN 0.298 nan 8.150 nan 0.000 0.479 43 R N -0.806 119.719 120.500 0.041 0.000 2.810 43 R HA 0.446 4.786 4.340 -0.000 0.000 0.245 43 R C -0.257 176.049 176.300 0.011 0.000 1.168 43 R CA -0.685 55.429 56.100 0.023 0.000 1.096 43 R CB 0.464 30.773 30.300 0.016 0.000 1.259 43 R HN 0.155 nan 8.270 nan 0.000 0.518 44 K N 2.768 123.169 120.400 0.003 0.000 2.484 44 K HA 0.270 4.590 4.320 -0.000 0.000 0.226 44 K C -2.018 174.579 176.600 -0.005 0.000 1.031 44 K CA -1.315 54.971 56.287 -0.001 0.000 1.026 44 K CB 0.661 33.160 32.500 -0.001 0.000 1.412 44 K HN 0.400 nan 8.250 nan 0.000 0.492 45 P HA 0.218 nan 4.420 nan 0.000 0.274 45 P C -0.854 176.441 177.300 -0.009 0.000 1.231 45 P CA -0.434 62.659 63.100 -0.011 0.000 0.790 45 P CB 1.053 32.747 31.700 -0.012 0.000 0.951 46 R N 0.877 121.373 120.500 -0.007 0.000 2.410 46 R HA 0.494 4.834 4.340 -0.000 0.000 0.288 46 R C -0.186 176.112 176.300 -0.003 0.000 1.051 46 R CA -0.863 55.234 56.100 -0.005 0.000 1.021 46 R CB 0.604 30.902 30.300 -0.003 0.000 1.032 46 R HN 0.369 nan 8.270 nan 0.000 0.481 47 L N 1.175 122.395 121.223 -0.005 0.000 2.334 47 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 47 L C -0.215 176.657 176.870 0.004 0.000 1.013 47 L CA -0.001 54.836 54.840 -0.005 0.000 0.816 47 L CB 1.947 43.994 42.059 -0.021 0.000 1.278 47 L HN 0.818 nan 8.230 nan 0.000 0.431 48 S N 0.879 116.590 115.700 0.019 0.000 2.718 48 S HA 0.412 4.881 4.470 -0.000 0.000 0.300 48 S C 0.570 175.190 174.600 0.033 0.000 1.117 48 S CA -0.379 57.841 58.200 0.032 0.000 1.002 48 S CB 1.105 64.337 63.200 0.055 0.000 1.092 48 S HN 0.693 nan 8.310 nan 0.000 0.542 49 D N 0.123 120.546 120.400 0.038 0.000 2.154 49 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 49 D C 1.455 177.780 176.300 0.041 0.000 1.003 49 D CA 2.436 56.454 54.000 0.030 0.000 0.849 49 D CB -0.403 40.420 40.800 0.038 0.000 0.942 49 D HN 0.631 nan 8.370 nan 0.000 0.446 50 Y N 1.120 121.396 120.300 -0.040 0.000 2.049 50 Y HA -0.195 4.355 4.550 -0.000 0.000 0.277 50 Y C 2.457 178.325 175.900 -0.053 0.000 1.143 50 Y CA 2.129 60.200 58.100 -0.048 0.000 1.115 50 Y CB -0.936 37.503 38.460 -0.036 0.000 0.975 50 Y HN -0.004 nan 8.280 nan 0.000 0.487 51 G N -0.228 108.505 108.800 -0.111 0.000 2.505 51 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 51 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 51 G C 1.681 176.454 174.900 -0.212 0.000 1.145 51 G CA 2.001 46.981 45.100 -0.200 0.000 0.761 51 G HN 0.414 nan 8.290 nan 0.000 0.571 52 V N 0.775 120.605 119.914 -0.140 0.000 2.223 52 V HA -0.275 3.845 4.120 -0.000 0.000 0.244 52 V C 2.839 178.829 176.094 -0.175 0.000 1.045 52 V CA 2.395 64.621 62.300 -0.123 0.000 1.000 52 V CB -1.053 30.724 31.823 -0.076 0.000 0.635 52 V HN 0.475 nan 8.190 nan 0.000 0.445 53 Q N -0.270 119.413 119.800 -0.195 0.000 2.248 53 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 53 Q C 2.241 178.059 176.000 -0.302 0.000 0.984 53 Q CA 1.437 57.102 55.803 -0.231 0.000 0.875 53 Q CB -0.303 28.314 28.738 -0.201 0.000 0.910 53 Q HN 0.546 nan 8.270 nan 0.000 0.433 54 L N 0.549 121.527 121.223 -0.408 0.000 2.068 54 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 54 L C 2.318 179.012 176.870 -0.293 0.000 1.076 54 L CA 1.566 56.131 54.840 -0.458 0.000 0.753 54 L CB -0.284 41.311 42.059 -0.773 0.000 0.910 54 L HN 0.107 nan 8.230 nan 0.000 0.439 55 R N 0.427 120.783 120.500 -0.240 0.000 2.062 55 R HA -0.230 4.110 4.340 -0.000 0.000 0.231 55 R C 2.175 178.382 176.300 -0.155 0.000 1.136 55 R CA 1.749 57.748 56.100 -0.169 0.000 0.948 55 R CB -0.331 29.890 30.300 -0.131 0.000 0.845 55 R HN 0.309 nan 8.270 nan 0.000 0.430 56 E N 0.592 120.704 120.200 -0.146 0.000 2.187 56 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 56 E C 1.607 178.123 176.600 -0.140 0.000 1.004 56 E CA 1.587 57.915 56.400 -0.119 0.000 0.813 56 E CB -0.074 29.563 29.700 -0.104 0.000 0.736 56 E HN 0.156 nan 8.360 nan 0.000 0.468 57 K N -0.021 120.270 120.400 -0.181 0.000 2.116 57 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 57 K C 1.972 178.412 176.600 -0.267 0.000 1.052 57 K CA 1.279 57.440 56.287 -0.210 0.000 0.952 57 K CB -0.055 32.309 32.500 -0.226 0.000 0.729 57 K HN 0.081 nan 8.250 nan 0.000 0.446 58 Q N 1.465 121.137 119.800 -0.214 0.000 2.046 58 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 58 Q C 2.044 177.929 176.000 -0.192 0.000 0.975 58 Q CA 1.823 57.509 55.803 -0.196 0.000 0.836 58 Q CB -0.191 28.458 28.738 -0.149 0.000 0.896 58 Q HN 0.326 nan 8.270 nan 0.000 0.428 59 K N -0.350 119.953 120.400 -0.161 0.000 2.000 59 K HA -0.188 4.132 4.320 -0.000 0.000 0.218 59 K C 1.919 178.439 176.600 -0.134 0.000 1.053 59 K CA 1.872 58.075 56.287 -0.140 0.000 0.946 59 K CB -0.646 31.786 32.500 -0.113 0.000 0.723 59 K HN 0.215 nan 8.250 nan 0.000 0.446 60 V N 1.440 121.273 119.914 -0.135 0.000 2.720 60 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 60 V C 2.422 178.399 176.094 -0.195 0.000 1.082 60 V CA 1.592 63.831 62.300 -0.102 0.000 1.101 60 V CB -0.483 31.276 31.823 -0.105 0.000 0.693 60 V HN 0.376 nan 8.190 nan 0.000 0.479 61 R N 0.355 120.637 120.500 -0.364 0.000 2.057 61 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 61 R C 2.513 178.701 176.300 -0.186 0.000 1.136 61 R CA 1.688 57.507 56.100 -0.469 0.000 0.952 61 R CB -0.295 29.677 30.300 -0.547 0.000 0.848 61 R HN 0.659 nan 8.270 nan 0.000 0.430 62 R N 0.217 120.617 120.500 -0.166 0.000 2.237 62 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 62 R C 2.075 178.310 176.300 -0.107 0.000 1.080 62 R CA 0.947 56.955 56.100 -0.154 0.000 0.995 62 R CB -0.531 29.633 30.300 -0.227 0.000 0.875 62 R HN 0.259 nan 8.270 nan 0.000 0.462 63 I N 0.656 121.201 120.570 -0.042 0.000 2.127 63 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 63 I C 1.485 177.571 176.117 -0.051 0.000 1.075 63 I CA 1.582 62.859 61.300 -0.039 0.000 1.334 63 I CB -0.237 37.803 38.000 0.066 0.000 1.040 63 I HN 0.082 nan 8.210 nan 0.000 0.405 64 Y N 0.420 120.677 120.300 -0.071 0.000 2.511 64 Y HA 0.201 4.751 4.550 -0.000 0.000 0.279 64 Y C 1.946 177.843 175.900 -0.004 0.000 1.157 64 Y CA 0.413 58.500 58.100 -0.022 0.000 1.300 64 Y CB -0.200 38.272 38.460 0.019 0.000 1.052 64 Y HN 0.327 nan 8.280 nan 0.000 0.529 65 G N -0.253 108.608 108.800 0.102 0.000 2.417 65 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.233 65 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.233 65 G C 0.312 175.268 174.900 0.095 0.000 1.103 65 G CA 0.009 45.144 45.100 0.059 0.000 0.647 65 G HN 0.460 nan 8.290 nan 0.000 0.512 66 V N 1.273 121.286 119.914 0.164 0.000 2.703 66 V HA 0.281 4.401 4.120 -0.000 0.000 0.300 66 V C 1.378 177.557 176.094 0.141 0.000 1.063 66 V CA 0.452 62.871 62.300 0.199 0.000 1.240 66 V CB -0.371 31.657 31.823 0.341 0.000 0.845 66 V HN 0.544 nan 8.190 nan 0.000 0.476 67 L N 2.433 123.735 121.223 0.132 0.000 2.456 67 L HA 0.211 4.551 4.340 -0.000 0.000 0.246 67 L C 1.910 178.874 176.870 0.157 0.000 1.238 67 L CA 0.054 54.962 54.840 0.114 0.000 0.826 67 L CB 0.172 42.291 42.059 0.101 0.000 1.150 67 L HN 0.840 nan 8.230 nan 0.000 0.514 68 E N 0.744 121.030 120.200 0.144 0.000 2.019 68 E HA -0.283 4.067 4.350 -0.000 0.000 0.208 68 E C 1.997 178.704 176.600 0.178 0.000 1.030 68 E CA 1.909 58.425 56.400 0.195 0.000 0.856 68 E CB -0.147 29.640 29.700 0.145 0.000 0.781 68 E HN 0.431 nan 8.360 nan 0.000 0.471 69 R N 0.590 121.147 120.500 0.094 0.000 2.133 69 R HA -0.243 4.097 4.340 -0.000 0.000 0.245 69 R C 2.492 178.784 176.300 -0.013 0.000 1.137 69 R CA 2.566 58.685 56.100 0.031 0.000 0.947 69 R CB -1.038 29.270 30.300 0.013 0.000 0.865 69 R HN 0.462 nan 8.270 nan 0.000 0.437 70 Q N -1.419 118.378 119.800 -0.005 0.000 1.993 70 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 70 Q C 1.975 177.873 176.000 -0.171 0.000 0.984 70 Q CA 2.161 57.888 55.803 -0.126 0.000 0.837 70 Q CB -0.456 28.253 28.738 -0.048 0.000 0.902 70 Q HN 0.408 nan 8.270 nan 0.000 0.423 71 F N 1.098 121.031 119.950 -0.028 0.000 2.091 71 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 71 F C 2.330 178.212 175.800 0.136 0.000 1.103 71 F CA 2.123 60.217 58.000 0.158 0.000 1.228 71 F CB -0.431 38.678 39.000 0.183 0.000 0.984 71 F HN 0.031 nan 8.300 nan 0.000 0.477 72 R N 0.618 121.111 120.500 -0.012 0.000 2.112 72 R HA -0.268 4.072 4.340 -0.000 0.000 0.242 72 R C 2.005 178.151 176.300 -0.256 0.000 1.137 72 R CA 2.461 58.424 56.100 -0.229 0.000 0.944 72 R CB -0.824 29.383 30.300 -0.154 0.000 0.857 72 R HN 0.376 nan 8.270 nan 0.000 0.435 73 N N -1.153 117.412 118.700 -0.226 0.000 2.094 73 N HA -0.193 4.546 4.740 -0.000 0.000 0.191 73 N C 1.407 176.812 175.510 -0.176 0.000 1.023 73 N CA 1.714 54.630 53.050 -0.225 0.000 0.857 73 N CB -0.376 37.945 38.487 -0.278 0.000 1.013 73 N HN 0.257 nan 8.380 nan 0.000 0.426 74 Y N -0.185 120.038 120.300 -0.129 0.000 2.114 74 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 74 Y C 2.255 178.057 175.900 -0.164 0.000 1.165 74 Y CA 1.062 59.082 58.100 -0.132 0.000 1.148 74 Y CB -1.161 37.233 38.460 -0.110 0.000 0.972 74 Y HN 0.208 nan 8.280 nan 0.000 0.504 75 Y N 1.126 121.310 120.300 -0.193 0.000 2.128 75 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 75 Y C 2.525 178.336 175.900 -0.147 0.000 1.154 75 Y CA 2.249 60.232 58.100 -0.195 0.000 1.149 75 Y CB -0.524 37.777 38.460 -0.265 0.000 0.976 75 Y HN 0.055 nan 8.280 nan 0.000 0.505 76 K N -0.171 120.084 120.400 -0.241 0.000 2.211 76 K HA -0.272 4.048 4.320 -0.000 0.000 0.204 76 K C 2.040 178.491 176.600 -0.249 0.000 1.047 76 K CA 1.759 57.877 56.287 -0.281 0.000 0.935 76 K CB -0.148 32.262 32.500 -0.150 0.000 0.728 76 K HN 0.394 nan 8.250 nan 0.000 0.452 77 E N 0.369 120.466 120.200 -0.171 0.000 2.033 77 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 77 E C 1.669 178.182 176.600 -0.144 0.000 0.979 77 E CA 1.462 57.794 56.400 -0.114 0.000 0.802 77 E CB -0.347 29.336 29.700 -0.029 0.000 0.763 77 E HN 0.295 nan 8.360 nan 0.000 0.449 78 A N 1.079 123.802 122.820 -0.162 0.000 1.997 78 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 78 A C 2.372 179.839 177.584 -0.195 0.000 1.172 78 A CA 2.417 54.359 52.037 -0.158 0.000 0.645 78 A CB -1.112 17.800 19.000 -0.146 0.000 0.813 78 A HN 0.412 nan 8.150 nan 0.000 0.454 79 A N 0.874 123.515 122.820 -0.298 0.000 1.832 79 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 79 A C 2.138 179.631 177.584 -0.151 0.000 1.200 79 A CA 1.763 53.644 52.037 -0.259 0.000 0.610 79 A CB -0.616 18.180 19.000 -0.340 0.000 0.842 79 A HN 0.716 nan 8.150 nan 0.000 0.444 80 R N -0.193 120.226 120.500 -0.136 0.000 2.341 80 R HA 0.100 4.440 4.340 -0.000 0.000 0.213 80 R C -0.236 176.019 176.300 -0.074 0.000 1.082 80 R CA 0.348 56.394 56.100 -0.091 0.000 1.017 80 R CB -0.825 29.426 30.300 -0.081 0.000 0.860 80 R HN 0.397 nan 8.270 nan 0.000 0.473 81 L N 2.371 123.546 121.223 -0.081 0.000 2.281 81 L HA 0.181 4.521 4.340 -0.000 0.000 0.285 81 L C 0.946 177.785 176.870 -0.052 0.000 1.074 81 L CA -0.350 54.453 54.840 -0.062 0.000 0.817 81 L CB 1.350 43.370 42.059 -0.064 0.000 1.168 81 L HN 0.138 nan 8.230 nan 0.000 0.434 82 K N 2.451 122.827 120.400 -0.040 0.000 2.189 82 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 82 K C 1.143 177.726 176.600 -0.029 0.000 1.046 82 K CA 1.110 57.378 56.287 -0.031 0.000 0.928 82 K CB -0.275 32.210 32.500 -0.024 0.000 0.720 82 K HN 0.824 nan 8.250 nan 0.000 0.458 83 G N 1.243 110.024 108.800 -0.031 0.000 2.653 83 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.265 83 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.265 83 G C -0.611 174.272 174.900 -0.029 0.000 1.237 83 G CA -0.614 44.470 45.100 -0.027 0.000 0.946 83 G HN 0.336 nan 8.290 nan 0.000 0.522 84 N N -0.433 118.255 118.700 -0.021 0.000 2.429 84 N HA -0.044 4.696 4.740 -0.000 0.000 0.271 84 N C 1.423 176.923 175.510 -0.017 0.000 1.272 84 N CA 0.199 53.241 53.050 -0.013 0.000 0.921 84 N CB 0.380 38.864 38.487 -0.004 0.000 1.128 84 N HN 0.333 nan 8.380 nan 0.000 0.481 85 T N 2.913 117.453 114.554 -0.023 0.000 2.778 85 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 85 T C 1.761 176.469 174.700 0.014 0.000 1.050 85 T CA 1.493 63.568 62.100 -0.041 0.000 1.137 85 T CB -0.340 68.489 68.868 -0.066 0.000 0.860 85 T HN 0.757 nan 8.240 nan 0.000 0.468 86 G N 0.980 109.808 108.800 0.046 0.000 2.434 86 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 86 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 86 G C 1.410 176.338 174.900 0.045 0.000 1.202 86 G CA 0.629 45.774 45.100 0.076 0.000 0.788 86 G HN 0.459 nan 8.290 nan 0.000 0.539 87 E N 0.755 120.965 120.200 0.017 0.000 2.077 87 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 87 E C 2.459 179.044 176.600 -0.025 0.000 0.989 87 E CA 1.142 57.538 56.400 -0.007 0.000 0.800 87 E CB -0.153 29.537 29.700 -0.017 0.000 0.746 87 E HN 0.231 nan 8.360 nan 0.000 0.452 88 N N 1.101 119.784 118.700 -0.028 0.000 2.091 88 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 88 N C 1.826 177.302 175.510 -0.057 0.000 1.021 88 N CA 0.949 53.970 53.050 -0.048 0.000 0.862 88 N CB -0.601 37.854 38.487 -0.053 0.000 1.018 88 N HN 0.162 nan 8.380 nan 0.000 0.429 89 L N 0.519 121.729 121.223 -0.022 0.000 2.012 89 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 89 L C 1.809 178.643 176.870 -0.060 0.000 1.073 89 L CA 1.528 56.364 54.840 -0.007 0.000 0.748 89 L CB -0.573 41.539 42.059 0.089 0.000 0.891 89 L HN 0.110 nan 8.230 nan 0.000 0.431 90 L N -0.375 120.818 121.223 -0.049 0.000 1.994 90 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 90 L C 2.822 179.613 176.870 -0.130 0.000 1.071 90 L CA 2.009 56.796 54.840 -0.087 0.000 0.745 90 L CB -2.257 39.774 42.059 -0.047 0.000 0.892 90 L HN 0.429 nan 8.230 nan 0.000 0.431 91 A N 0.096 122.846 122.820 -0.116 0.000 1.884 91 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 91 A C 2.283 179.781 177.584 -0.143 0.000 1.197 91 A CA 1.619 53.585 52.037 -0.120 0.000 0.637 91 A CB -0.792 18.153 19.000 -0.091 0.000 0.827 91 A HN 0.306 nan 8.150 nan 0.000 0.450 92 L N -0.661 120.445 121.223 -0.195 0.000 1.971 92 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 92 L C 2.718 179.335 176.870 -0.422 0.000 1.072 92 L CA 2.135 56.782 54.840 -0.320 0.000 0.758 92 L CB -1.584 40.229 42.059 -0.410 0.000 0.889 92 L HN 0.448 nan 8.230 nan 0.000 0.433 93 L N -0.561 120.386 121.223 -0.459 0.000 2.012 93 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 93 L C 2.423 179.251 176.870 -0.070 0.000 1.073 93 L CA 1.375 55.930 54.840 -0.476 0.000 0.748 93 L CB -0.544 41.009 42.059 -0.843 0.000 0.891 93 L HN 0.211 nan 8.230 nan 0.000 0.431 94 E N 0.243 120.457 120.200 0.024 0.000 2.472 94 E HA -0.107 4.243 4.350 -0.000 0.000 0.200 94 E C 1.914 178.625 176.600 0.185 0.000 1.046 94 E CA 0.892 57.430 56.400 0.231 0.000 0.871 94 E CB -0.090 29.641 29.700 0.053 0.000 0.806 94 E HN 0.377 nan 8.360 nan 0.000 0.533 95 G N -0.380 108.441 108.800 0.034 0.000 2.744 95 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.211 95 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.211 95 G C 0.315 175.214 174.900 -0.002 0.000 1.146 95 G CA -0.446 44.632 45.100 -0.037 0.000 0.787 95 G HN 0.068 nan 8.290 nan 0.000 0.534 96 R N 0.484 121.017 120.500 0.056 0.000 2.504 96 R HA 0.041 4.381 4.340 -0.000 0.000 0.291 96 R C 1.393 177.802 176.300 0.181 0.000 0.974 96 R CA -0.513 55.661 56.100 0.125 0.000 1.077 96 R CB 0.721 31.133 30.300 0.188 0.000 0.926 96 R HN 0.182 nan 8.270 nan 0.000 0.407 97 L N 4.266 125.618 121.223 0.215 0.000 2.021 97 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 97 L C 1.835 178.836 176.870 0.218 0.000 1.074 97 L CA 2.413 57.408 54.840 0.260 0.000 0.760 97 L CB -0.553 41.714 42.059 0.346 0.000 0.889 97 L HN 0.787 nan 8.230 nan 0.000 0.433 98 D N -1.548 118.974 120.400 0.204 0.000 2.221 98 D HA -0.248 4.392 4.640 -0.000 0.000 0.204 98 D C 1.796 178.207 176.300 0.185 0.000 0.982 98 D CA 1.602 55.711 54.000 0.182 0.000 0.857 98 D CB -0.754 40.145 40.800 0.165 0.000 0.934 98 D HN 0.577 nan 8.370 nan 0.000 0.475 99 N N 0.261 119.083 118.700 0.202 0.000 2.148 99 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 99 N C 1.814 177.472 175.510 0.248 0.000 1.031 99 N CA 2.047 55.219 53.050 0.204 0.000 0.848 99 N CB -0.014 38.626 38.487 0.256 0.000 1.005 99 N HN 0.064 nan 8.380 nan 0.000 0.427 100 V N 0.071 120.142 119.914 0.262 0.000 2.370 100 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 100 V C 2.333 178.528 176.094 0.170 0.000 1.068 100 V CA 1.638 64.101 62.300 0.272 0.000 1.061 100 V CB -1.157 30.838 31.823 0.287 0.000 0.656 100 V HN 0.153 nan 8.190 nan 0.000 0.455 101 V N -0.347 119.678 119.914 0.185 0.000 2.214 101 V HA -0.339 3.781 4.120 -0.000 0.000 0.245 101 V C 2.320 178.433 176.094 0.032 0.000 1.047 101 V CA 2.805 65.203 62.300 0.162 0.000 0.998 101 V CB -0.881 31.088 31.823 0.245 0.000 0.633 101 V HN 0.623 nan 8.190 nan 0.000 0.446 102 Y N 0.908 121.205 120.300 -0.004 0.000 2.151 102 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 102 Y C 2.737 178.562 175.900 -0.125 0.000 1.166 102 Y CA 1.939 60.006 58.100 -0.055 0.000 1.163 102 Y CB -0.206 38.234 38.460 -0.035 0.000 0.974 102 Y HN 0.041 nan 8.280 nan 0.000 0.511 103 R N -0.041 120.465 120.500 0.009 0.000 2.081 103 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 103 R C 2.285 178.390 176.300 -0.324 0.000 1.131 103 R CA 1.989 58.022 56.100 -0.113 0.000 0.960 103 R CB -0.706 29.650 30.300 0.093 0.000 0.856 103 R HN 0.510 nan 8.270 nan 0.000 0.436 104 M N -1.812 117.575 119.600 -0.354 0.000 2.077 104 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 104 M C 1.736 177.661 176.300 -0.625 0.000 1.070 104 M CA 2.187 57.183 55.300 -0.507 0.000 1.125 104 M CB -0.067 32.152 32.600 -0.635 0.000 1.339 104 M HN 0.421 nan 8.290 nan 0.000 0.409 105 G N -1.257 107.083 108.800 -0.767 0.000 4.040 105 G HA2 0.018 3.978 3.960 -0.000 0.000 0.192 105 G HA3 0.018 3.978 3.960 -0.000 0.000 0.192 105 G C -0.084 174.589 174.900 -0.379 0.000 0.963 105 G CA -0.638 44.127 45.100 -0.559 0.000 0.886 105 G HN 0.233 nan 8.290 nan 0.000 0.333 106 F N 2.066 121.967 119.950 -0.083 0.000 2.628 106 F HA 0.438 4.965 4.527 -0.000 0.000 0.346 106 F C 1.323 177.103 175.800 -0.034 0.000 1.188 106 F CA 0.113 58.085 58.000 -0.046 0.000 1.376 106 F CB -0.568 38.422 39.000 -0.016 0.000 1.104 106 F HN 1.190 nan 8.300 nan 0.000 0.616 107 G N 0.016 108.922 108.800 0.177 0.000 3.000 107 G HA2 0.208 4.168 3.960 -0.000 0.000 0.686 107 G HA3 0.208 4.168 3.960 -0.000 0.000 0.686 107 G C 0.461 175.415 174.900 0.089 0.000 1.114 107 G CA -0.338 44.839 45.100 0.129 0.000 0.902 107 G HN 1.255 nan 8.290 nan 0.000 0.564 108 A N 2.428 125.307 122.820 0.098 0.000 1.835 108 A HA 0.424 4.744 4.320 -0.000 0.000 0.215 108 A C 1.922 179.658 177.584 0.254 0.000 1.199 108 A CA 2.743 54.840 52.037 0.101 0.000 0.615 108 A CB -0.602 18.449 19.000 0.084 0.000 0.838 108 A HN 2.491 nan 8.150 nan 0.000 0.444 109 T N -4.709 110.007 114.554 0.272 0.000 2.942 109 T HA 0.546 4.896 4.350 -0.000 0.000 0.289 109 T C 0.710 175.520 174.700 0.185 0.000 1.044 109 T CA -0.615 61.658 62.100 0.289 0.000 1.023 109 T CB 1.533 70.468 68.868 0.111 0.000 1.123 109 T HN 0.311 nan 8.240 nan 0.000 0.512 110 R N 0.509 120.910 120.500 -0.165 0.000 2.103 110 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 110 R C 2.656 178.960 176.300 0.007 0.000 1.142 110 R CA 1.537 57.565 56.100 -0.120 0.000 0.960 110 R CB -1.063 29.050 30.300 -0.311 0.000 0.858 110 R HN 0.824 nan 8.270 nan 0.000 0.439 111 A N 1.218 124.035 122.820 -0.006 0.000 1.978 111 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 111 A C 2.051 179.670 177.584 0.058 0.000 1.170 111 A CA 1.671 53.729 52.037 0.035 0.000 0.636 111 A CB -0.401 18.619 19.000 0.033 0.000 0.810 111 A HN 0.488 nan 8.150 nan 0.000 0.448 112 E N -0.199 120.043 120.200 0.070 0.000 2.107 112 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 112 E C 2.066 178.714 176.600 0.080 0.000 0.982 112 E CA 0.850 57.292 56.400 0.070 0.000 0.809 112 E CB -0.267 29.484 29.700 0.085 0.000 0.756 112 E HN 0.512 nan 8.360 nan 0.000 0.459 113 A N 2.085 124.976 122.820 0.118 0.000 1.933 113 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 113 A C 2.221 179.873 177.584 0.113 0.000 1.175 113 A CA 1.491 53.610 52.037 0.137 0.000 0.628 113 A CB -0.685 18.424 19.000 0.181 0.000 0.814 113 A HN 0.262 nan 8.150 nan 0.000 0.444 114 R N -0.252 120.309 120.500 0.102 0.000 2.136 114 R HA -0.307 4.033 4.340 -0.000 0.000 0.242 114 R C 2.395 178.760 176.300 0.110 0.000 1.131 114 R CA 2.488 58.653 56.100 0.108 0.000 0.937 114 R CB -0.591 29.770 30.300 0.100 0.000 0.863 114 R HN 0.709 nan 8.270 nan 0.000 0.435 115 Q N 0.278 120.119 119.800 0.068 0.000 2.112 115 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 115 Q C 2.373 178.370 176.000 -0.004 0.000 0.987 115 Q CA 1.995 57.799 55.803 0.001 0.000 0.858 115 Q CB -0.135 28.507 28.738 -0.161 0.000 0.905 115 Q HN 0.495 nan 8.270 nan 0.000 0.420 116 L N -0.364 120.867 121.223 0.013 0.000 1.989 116 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 116 L C 2.423 179.345 176.870 0.088 0.000 1.071 116 L CA 1.384 56.245 54.840 0.036 0.000 0.749 116 L CB -0.686 41.409 42.059 0.059 0.000 0.890 116 L HN 0.209 nan 8.230 nan 0.000 0.431 117 V N -1.038 118.939 119.914 0.105 0.000 2.233 117 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 117 V C 2.666 178.828 176.094 0.113 0.000 1.050 117 V CA 2.052 64.412 62.300 0.099 0.000 1.010 117 V CB -1.047 30.843 31.823 0.111 0.000 0.637 117 V HN 0.532 nan 8.190 nan 0.000 0.444 118 S N 0.287 116.081 115.700 0.156 0.000 2.372 118 S HA -0.307 4.163 4.470 -0.000 0.000 0.227 118 S C 1.639 176.326 174.600 0.144 0.000 1.044 118 S CA 2.178 60.476 58.200 0.164 0.000 1.050 118 S CB -0.652 62.687 63.200 0.232 0.000 0.901 118 S HN 0.780 nan 8.310 nan 0.000 0.447 119 H N 1.731 120.814 119.070 0.022 0.000 2.787 119 H HA 0.342 4.898 4.556 -0.000 0.000 0.302 119 H C 0.760 176.090 175.328 0.002 0.000 1.098 119 H CA 0.336 56.391 56.048 0.013 0.000 1.192 119 H CB -0.606 29.165 29.762 0.014 0.000 1.316 119 H HN 0.485 nan 8.280 nan 0.000 0.590 120 K N -1.229 119.218 120.400 0.078 0.000 2.971 120 K HA -0.296 4.024 4.320 -0.000 0.000 0.265 120 K C 1.200 177.816 176.600 0.027 0.000 1.052 120 K CA 0.542 56.848 56.287 0.030 0.000 0.780 120 K CB -1.298 31.207 32.500 0.007 0.000 1.214 120 K HN 0.495 nan 8.250 nan 0.000 0.478 121 A N 0.211 123.061 122.820 0.048 0.000 2.167 121 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 121 A C 0.852 178.422 177.584 -0.024 0.000 1.151 121 A CA 0.509 52.554 52.037 0.013 0.000 0.735 121 A CB 0.076 19.087 19.000 0.018 0.000 0.802 121 A HN 0.244 nan 8.150 nan 0.000 0.467 122 I N -1.150 119.413 120.570 -0.011 0.000 2.822 122 I HA 0.610 4.780 4.170 -0.000 0.000 0.312 122 I C -0.040 176.052 176.117 -0.041 0.000 1.011 122 I CA -0.706 60.578 61.300 -0.027 0.000 1.105 122 I CB 1.304 39.316 38.000 0.022 0.000 1.291 122 I HN 0.379 nan 8.210 nan 0.000 0.474 123 M N 2.969 122.543 119.600 -0.045 0.000 2.465 123 M HA 0.570 5.050 4.480 -0.000 0.000 0.284 123 M C -2.319 173.958 176.300 -0.038 0.000 1.212 123 M CA -0.530 54.736 55.300 -0.057 0.000 0.910 123 M CB 2.380 34.952 32.600 -0.047 0.000 1.725 123 M HN 0.212 nan 8.290 nan 0.000 0.477 124 V N 4.349 124.224 119.914 -0.066 0.000 2.407 124 V HA 0.411 4.530 4.120 -0.000 0.000 0.291 124 V C -0.582 175.515 176.094 0.005 0.000 1.018 124 V CA -0.474 61.815 62.300 -0.019 0.000 0.842 124 V CB 1.257 33.047 31.823 -0.054 0.000 0.996 124 V HN 1.101 nan 8.190 nan 0.000 0.426 125 N N 4.020 122.741 118.700 0.034 0.000 2.641 125 N HA -0.162 4.578 4.740 -0.000 0.000 0.267 125 N C 1.050 176.571 175.510 0.018 0.000 1.087 125 N CA 1.252 54.324 53.050 0.037 0.000 0.731 125 N CB -0.848 37.671 38.487 0.053 0.000 0.886 125 N HN 1.480 nan 8.380 nan 0.000 0.547 126 G N -0.737 108.069 108.800 0.009 0.000 2.296 126 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.282 126 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.282 126 G C 0.091 174.987 174.900 -0.008 0.000 1.014 126 G CA 0.961 46.062 45.100 0.000 0.000 0.812 126 G HN 0.609 nan 8.290 nan 0.000 0.508 127 R N -1.074 119.414 120.500 -0.019 0.000 2.502 127 R HA 0.544 4.884 4.340 -0.000 0.000 0.298 127 R C 0.011 176.273 176.300 -0.063 0.000 1.018 127 R CA -0.461 55.619 56.100 -0.033 0.000 0.899 127 R CB 1.860 32.144 30.300 -0.028 0.000 1.181 127 R HN 0.440 nan 8.270 nan 0.000 0.444 128 V N 4.582 124.463 119.914 -0.055 0.000 2.843 128 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 128 V C -0.670 175.365 176.094 -0.099 0.000 1.065 128 V CA 0.265 62.526 62.300 -0.065 0.000 1.116 128 V CB 1.081 32.880 31.823 -0.041 0.000 0.968 128 V HN 0.486 nan 8.190 nan 0.000 0.487 129 V N 6.512 126.353 119.914 -0.121 0.000 2.733 129 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 129 V C -0.296 175.749 176.094 -0.081 0.000 1.084 129 V CA -0.564 61.637 62.300 -0.165 0.000 0.905 129 V CB 2.113 33.690 31.823 -0.411 0.000 1.010 129 V HN 0.967 nan 8.190 nan 0.000 0.424 130 N N 3.709 122.388 118.700 -0.035 0.000 2.497 130 N HA 0.296 5.036 4.740 -0.000 0.000 0.284 130 N C -0.787 174.751 175.510 0.048 0.000 1.459 130 N CA -0.155 52.905 53.050 0.017 0.000 0.899 130 N CB 0.827 39.324 38.487 0.016 0.000 1.316 130 N HN 0.625 nan 8.380 nan 0.000 0.500 131 I N 0.930 121.538 120.570 0.062 0.000 2.464 131 I HA 0.320 4.490 4.170 -0.000 0.000 0.277 131 I C 1.292 177.514 176.117 0.174 0.000 1.040 131 I CA -0.721 60.653 61.300 0.123 0.000 1.153 131 I CB 1.626 39.723 38.000 0.161 0.000 1.274 131 I HN 0.037 nan 8.210 nan 0.000 0.469 132 A N 4.047 126.960 122.820 0.156 0.000 1.927 132 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 132 A C 2.315 180.027 177.584 0.213 0.000 1.185 132 A CA 2.559 54.702 52.037 0.177 0.000 0.639 132 A CB -0.567 18.528 19.000 0.158 0.000 0.820 132 A HN 0.756 nan 8.150 nan 0.000 0.451 133 S N -1.991 113.832 115.700 0.206 0.000 2.547 133 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 133 S C 0.662 175.388 174.600 0.209 0.000 0.980 133 S CA 0.273 58.606 58.200 0.222 0.000 0.941 133 S CB -0.789 62.519 63.200 0.180 0.000 0.763 133 S HN 0.533 nan 8.310 nan 0.000 0.532 134 Y N 2.854 123.210 120.300 0.095 0.000 2.811 134 Y HA 0.180 4.730 4.550 -0.000 0.000 0.334 134 Y C 0.423 176.354 175.900 0.051 0.000 1.247 134 Y CA -0.010 58.130 58.100 0.066 0.000 1.526 134 Y CB 0.268 38.761 38.460 0.055 0.000 1.284 134 Y HN 0.155 nan 8.280 nan 0.000 0.586 135 Q N 4.196 123.602 119.800 -0.656 0.000 2.278 135 Q HA 0.425 4.765 4.340 -0.000 0.000 0.257 135 Q C -1.388 174.236 176.000 -0.626 0.000 0.928 135 Q CA -0.501 55.021 55.803 -0.468 0.000 0.932 135 Q CB 1.266 29.803 28.738 -0.334 0.000 1.221 135 Q HN 0.606 nan 8.270 nan 0.000 0.434 136 V N 4.276 124.021 119.914 -0.283 0.000 2.339 136 V HA 0.255 4.375 4.120 -0.000 0.000 0.261 136 V C -0.172 175.669 176.094 -0.421 0.000 1.058 136 V CA -0.447 61.739 62.300 -0.189 0.000 0.897 136 V CB 0.366 32.133 31.823 -0.093 0.000 1.052 136 V HN 0.917 nan 8.190 nan 0.000 0.480 137 S N 7.991 123.542 115.700 -0.248 0.000 2.589 137 S HA 0.311 4.781 4.470 -0.000 0.000 0.265 137 S C -2.110 172.406 174.600 -0.140 0.000 1.342 137 S CA -0.892 57.189 58.200 -0.197 0.000 1.005 137 S CB 0.143 63.299 63.200 -0.074 0.000 0.909 137 S HN 0.632 nan 8.310 nan 0.000 0.555 138 P HA 0.129 nan 4.420 nan 0.000 0.270 138 P C -0.033 177.424 177.300 0.263 0.000 1.223 138 P CA -0.038 63.293 63.100 0.385 0.000 0.785 138 P CB 0.187 32.082 31.700 0.325 0.000 0.923 139 N N -2.184 116.697 118.700 0.302 0.000 2.946 139 N HA -0.146 4.594 4.740 -0.000 0.000 0.228 139 N C -0.108 175.508 175.510 0.176 0.000 0.873 139 N CA 1.326 54.489 53.050 0.189 0.000 1.029 139 N CB -1.860 36.703 38.487 0.127 0.000 1.047 139 N HN 0.544 nan 8.380 nan 0.000 0.612 140 D N 1.329 121.847 120.400 0.197 0.000 2.443 140 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 140 D C 0.715 177.121 176.300 0.176 0.000 1.136 140 D CA 0.150 54.247 54.000 0.162 0.000 0.879 140 D CB 1.119 42.007 40.800 0.147 0.000 1.195 140 D HN 0.144 nan 8.370 nan 0.000 0.443 141 V N 0.213 120.208 119.914 0.134 0.000 2.370 141 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 141 V C 0.072 176.243 176.094 0.129 0.000 1.029 141 V CA -0.825 61.550 62.300 0.125 0.000 0.870 141 V CB 1.388 33.264 31.823 0.089 0.000 0.984 141 V HN 0.155 nan 8.190 nan 0.000 0.451 142 V N 5.171 125.184 119.914 0.165 0.000 2.384 142 V HA 0.776 4.896 4.120 -0.000 0.000 0.287 142 V C 0.471 176.695 176.094 0.217 0.000 1.020 142 V CA 0.459 62.873 62.300 0.190 0.000 0.850 142 V CB 0.907 32.880 31.823 0.250 0.000 0.987 142 V HN 1.270 nan 8.190 nan 0.000 0.436 143 S N 5.747 121.507 115.700 0.100 0.000 2.911 143 S HA 0.817 5.287 4.470 -0.000 0.000 0.319 143 S C -0.793 173.683 174.600 -0.207 0.000 1.154 143 S CA -0.868 57.309 58.200 -0.038 0.000 0.857 143 S CB 1.795 64.975 63.200 -0.032 0.000 1.279 143 S HN 0.393 nan 8.310 nan 0.000 0.593 144 I N 0.384 120.764 120.570 -0.317 0.000 2.957 144 I HA 0.525 4.695 4.170 -0.000 0.000 0.310 144 I C -0.240 175.778 176.117 -0.166 0.000 1.063 144 I CA -1.261 59.859 61.300 -0.299 0.000 1.033 144 I CB 1.700 39.426 38.000 -0.456 0.000 1.230 144 I HN 0.459 nan 8.210 nan 0.000 0.447 145 R N 2.567 122.995 120.500 -0.120 0.000 2.210 145 R HA 0.121 4.461 4.340 -0.000 0.000 0.338 145 R C 0.615 176.872 176.300 -0.073 0.000 1.062 145 R CA -0.323 55.732 56.100 -0.076 0.000 0.902 145 R CB 0.685 30.955 30.300 -0.050 0.000 1.050 145 R HN 0.612 nan 8.270 nan 0.000 0.461 146 E N 3.988 124.149 120.200 -0.064 0.000 2.170 146 E HA -0.391 3.959 4.350 -0.000 0.000 0.229 146 E C 1.389 177.963 176.600 -0.044 0.000 1.074 146 E CA 2.493 58.861 56.400 -0.054 0.000 0.930 146 E CB -0.547 29.130 29.700 -0.038 0.000 0.806 146 E HN 0.684 nan 8.360 nan 0.000 0.478 147 K N 0.795 121.175 120.400 -0.033 0.000 2.107 147 K HA -0.164 4.156 4.320 -0.000 0.000 0.211 147 K C 2.213 178.797 176.600 -0.026 0.000 1.049 147 K CA 1.984 58.257 56.287 -0.023 0.000 0.927 147 K CB -0.453 32.037 32.500 -0.016 0.000 0.714 147 K HN 0.244 nan 8.250 nan 0.000 0.452 148 A N 1.855 124.654 122.820 -0.035 0.000 2.044 148 A HA -0.012 4.307 4.320 -0.000 0.000 0.213 148 A C 1.972 179.521 177.584 -0.059 0.000 1.169 148 A CA 0.741 52.755 52.037 -0.038 0.000 0.724 148 A CB -0.288 18.692 19.000 -0.033 0.000 0.840 148 A HN 0.511 nan 8.150 nan 0.000 0.463 149 K N -0.066 120.285 120.400 -0.081 0.000 2.442 149 K HA -0.086 4.234 4.320 -0.000 0.000 0.198 149 K C 1.495 178.055 176.600 -0.067 0.000 1.044 149 K CA 1.667 57.891 56.287 -0.106 0.000 0.948 149 K CB -0.068 32.354 32.500 -0.130 0.000 0.762 149 K HN 0.145 nan 8.250 nan 0.000 0.472 150 K N 1.411 121.784 120.400 -0.046 0.000 2.365 150 K HA 0.034 4.354 4.320 -0.000 0.000 0.197 150 K C -0.008 176.578 176.600 -0.024 0.000 1.042 150 K CA 0.454 56.722 56.287 -0.031 0.000 0.987 150 K CB 0.086 32.572 32.500 -0.024 0.000 0.779 150 K HN 0.331 nan 8.250 nan 0.000 0.484 151 Q N 0.050 119.835 119.800 -0.026 0.000 2.394 151 Q HA -0.065 4.275 4.340 -0.000 0.000 0.303 151 Q C 0.911 176.903 176.000 -0.013 0.000 1.117 151 Q CA 0.696 56.488 55.803 -0.018 0.000 0.966 151 Q CB 0.625 29.349 28.738 -0.022 0.000 1.275 151 Q HN 0.351 nan 8.270 nan 0.000 0.429 152 S N 1.331 117.027 115.700 -0.007 0.000 2.522 152 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 152 S C 1.365 175.966 174.600 0.003 0.000 0.986 152 S CA 0.533 58.732 58.200 -0.003 0.000 0.929 152 S CB -0.033 63.166 63.200 -0.001 0.000 0.769 152 S HN 0.635 nan 8.310 nan 0.000 0.529 153 R N 2.161 122.663 120.500 0.003 0.000 2.056 153 R HA 0.059 4.399 4.340 -0.000 0.000 0.227 153 R C 2.298 178.614 176.300 0.026 0.000 1.149 153 R CA 1.247 57.354 56.100 0.013 0.000 0.937 153 R CB -1.749 28.557 30.300 0.009 0.000 0.835 153 R HN 0.344 nan 8.270 nan 0.000 0.430 154 V N 1.500 121.430 119.914 0.026 0.000 2.418 154 V HA -0.361 3.759 4.120 -0.000 0.000 0.258 154 V C 2.364 178.498 176.094 0.067 0.000 1.088 154 V CA 2.409 64.742 62.300 0.055 0.000 1.091 154 V CB -1.003 30.816 31.823 -0.008 0.000 0.669 154 V HN 0.574 nan 8.190 nan 0.000 0.461 155 K N 1.916 122.335 120.400 0.032 0.000 2.098 155 K HA 0.197 4.516 4.320 -0.000 0.000 0.203 155 K C 2.263 178.874 176.600 0.018 0.000 1.051 155 K CA 1.360 57.663 56.287 0.026 0.000 0.957 155 K CB -0.640 31.866 32.500 0.010 0.000 0.738 155 K HN 0.469 nan 8.250 nan 0.000 0.447 156 A N 1.675 124.503 122.820 0.014 0.000 2.070 156 A HA 0.056 4.375 4.320 -0.000 0.000 0.220 156 A C 2.380 179.967 177.584 0.005 0.000 1.159 156 A CA 1.495 53.536 52.037 0.008 0.000 0.656 156 A CB -0.564 18.442 19.000 0.009 0.000 0.800 156 A HN 0.508 nan 8.150 nan 0.000 0.453 157 A N -0.003 122.826 122.820 0.014 0.000 1.854 157 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 157 A C 1.994 179.554 177.584 -0.040 0.000 1.192 157 A CA 1.278 53.315 52.037 -0.001 0.000 0.611 157 A CB -0.614 18.404 19.000 0.030 0.000 0.832 157 A HN 0.445 nan 8.150 nan 0.000 0.442 158 L N -0.122 121.090 121.223 -0.018 0.000 2.349 158 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 158 L C 2.368 179.205 176.870 -0.055 0.000 1.130 158 L CA 1.107 55.919 54.840 -0.047 0.000 0.791 158 L CB -0.586 41.474 42.059 0.002 0.000 0.918 158 L HN 0.474 nan 8.230 nan 0.000 0.444 159 E N 0.478 120.657 120.200 -0.036 0.000 2.049 159 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 159 E C 1.940 178.511 176.600 -0.048 0.000 1.007 159 E CA 1.537 57.917 56.400 -0.033 0.000 0.809 159 E CB -0.121 29.567 29.700 -0.020 0.000 0.749 159 E HN 0.465 nan 8.360 nan 0.000 0.450 160 L N -1.823 119.365 121.223 -0.058 0.000 2.509 160 L HA 0.307 4.647 4.340 -0.000 0.000 0.222 160 L C 2.175 178.976 176.870 -0.114 0.000 1.123 160 L CA 0.949 55.747 54.840 -0.069 0.000 0.856 160 L CB -1.380 40.648 42.059 -0.051 0.000 0.985 160 L HN -0.087 nan 8.230 nan 0.000 0.456 161 A N 1.228 123.961 122.820 -0.145 0.000 1.940 161 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 161 A C 2.333 179.816 177.584 -0.168 0.000 1.176 161 A CA 1.949 53.862 52.037 -0.206 0.000 0.631 161 A CB -0.577 18.288 19.000 -0.225 0.000 0.814 161 A HN 0.591 nan 8.150 nan 0.000 0.446 162 E N -0.256 119.871 120.200 -0.122 0.000 2.208 162 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 162 E C 0.917 177.464 176.600 -0.089 0.000 0.988 162 E CA 0.496 56.835 56.400 -0.101 0.000 0.828 162 E CB -0.069 29.587 29.700 -0.075 0.000 0.763 162 E HN 0.719 nan 8.360 nan 0.000 0.478 163 Q N 1.003 120.753 119.800 -0.083 0.000 2.414 163 Q HA 0.099 4.439 4.340 -0.000 0.000 0.286 163 Q C -0.424 175.529 176.000 -0.079 0.000 0.941 163 Q CA -0.012 55.751 55.803 -0.067 0.000 0.951 163 Q CB 0.050 28.759 28.738 -0.049 0.000 1.188 163 Q HN 0.188 nan 8.270 nan 0.000 0.418 164 R N -2.424 118.015 120.500 -0.102 0.000 2.774 164 R HA 0.321 4.661 4.340 -0.000 0.000 0.279 164 R C -1.357 174.864 176.300 -0.131 0.000 1.022 164 R CA -0.984 55.044 56.100 -0.119 0.000 0.855 164 R CB 0.604 30.807 30.300 -0.162 0.000 1.279 164 R HN -0.157 nan 8.270 nan 0.000 0.485 165 E N 1.689 121.811 120.200 -0.130 0.000 2.392 165 E HA 0.154 4.504 4.350 -0.000 0.000 0.264 165 E C -0.905 175.588 176.600 -0.177 0.000 1.024 165 E CA 0.016 56.340 56.400 -0.125 0.000 0.903 165 E CB 0.774 30.420 29.700 -0.091 0.000 0.963 165 E HN 0.364 nan 8.360 nan 0.000 0.432 166 K N 4.538 124.829 120.400 -0.182 0.000 2.118 166 K HA 0.340 4.660 4.320 -0.000 0.000 0.267 166 K C -2.214 174.190 176.600 -0.327 0.000 0.991 166 K CA -1.991 54.147 56.287 -0.249 0.000 0.916 166 K CB 1.134 33.509 32.500 -0.209 0.000 1.041 166 K HN 0.484 nan 8.250 nan 0.000 0.455 167 P HA 0.053 nan 4.420 nan 0.000 0.277 167 P C 0.230 177.119 177.300 -0.684 0.000 1.354 167 P CA -0.113 62.423 63.100 -0.940 0.000 0.891 167 P CB -0.034 30.829 31.700 -1.395 0.000 1.058 168 T N -1.297 113.042 114.554 -0.358 0.000 3.308 168 T HA -0.035 4.315 4.350 -0.000 0.000 0.255 168 T C 0.612 175.278 174.700 -0.056 0.000 1.162 168 T CA -0.067 61.942 62.100 -0.152 0.000 1.031 168 T CB -0.912 67.940 68.868 -0.026 0.000 0.973 168 T HN 0.597 nan 8.240 nan 0.000 0.544 169 W N 1.678 122.897 121.300 -0.135 0.000 2.846 169 W HA 0.659 5.319 4.660 -0.000 0.000 0.391 169 W C -0.750 175.588 176.519 -0.301 0.000 1.011 169 W CA -1.588 55.633 57.345 -0.205 0.000 1.832 169 W CB -0.223 29.103 29.460 -0.224 0.000 1.151 169 W HN 0.194 nan 8.180 nan 0.000 0.582 170 L N -1.511 119.460 121.223 -0.420 0.000 2.591 170 L HA 0.610 4.949 4.340 -0.000 0.000 0.257 170 L C -0.890 175.828 176.870 -0.253 0.000 0.935 170 L CA -1.581 53.063 54.840 -0.326 0.000 0.873 170 L CB 1.308 43.135 42.059 -0.387 0.000 1.397 170 L HN -0.029 nan 8.230 nan 0.000 0.414 171 E N 1.618 121.735 120.200 -0.138 0.000 2.242 171 E HA 0.757 5.107 4.350 -0.000 0.000 0.275 171 E C -1.203 175.347 176.600 -0.083 0.000 1.002 171 E CA -1.132 55.205 56.400 -0.105 0.000 0.841 171 E CB 3.020 32.687 29.700 -0.056 0.000 1.109 171 E HN 0.559 nan 8.360 nan 0.000 0.394 172 V N 2.064 121.925 119.914 -0.088 0.000 2.851 172 V HA 0.216 4.336 4.120 -0.000 0.000 0.307 172 V C -1.776 174.298 176.094 -0.033 0.000 1.129 172 V CA -0.696 61.567 62.300 -0.062 0.000 0.932 172 V CB 2.099 33.835 31.823 -0.145 0.000 1.024 172 V HN 0.800 nan 8.190 nan 0.000 0.426 173 D N 5.561 125.974 120.400 0.021 0.000 2.427 173 D HA 0.455 5.095 4.640 -0.000 0.000 0.226 173 D C 0.867 177.203 176.300 0.060 0.000 1.076 173 D CA 0.273 54.288 54.000 0.026 0.000 0.849 173 D CB 2.110 42.928 40.800 0.030 0.000 1.052 173 D HN 0.785 nan 8.370 nan 0.000 0.515 174 A N 3.853 126.694 122.820 0.034 0.000 1.978 174 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 174 A C 1.867 179.486 177.584 0.059 0.000 1.170 174 A CA 1.797 53.868 52.037 0.057 0.000 0.636 174 A CB -0.680 18.328 19.000 0.012 0.000 0.810 174 A HN 0.659 nan 8.150 nan 0.000 0.448 175 G N 0.308 109.128 108.800 0.033 0.000 2.877 175 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.211 175 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.211 175 G C 0.987 175.899 174.900 0.020 0.000 1.367 175 G CA 1.109 46.222 45.100 0.020 0.000 0.807 175 G HN 0.529 nan 8.290 nan 0.000 0.666 176 K N 1.119 121.530 120.400 0.018 0.000 2.790 176 K HA 0.301 4.621 4.320 -0.000 0.000 0.229 176 K C 0.542 177.140 176.600 -0.004 0.000 1.040 176 K CA -0.118 56.170 56.287 0.001 0.000 1.211 176 K CB -0.195 32.305 32.500 -0.000 0.000 1.002 176 K HN 0.235 nan 8.250 nan 0.000 0.479 177 M N -0.051 119.569 119.600 0.034 0.000 2.206 177 M HA -0.249 4.231 4.480 -0.000 0.000 0.197 177 M C -0.448 175.927 176.300 0.125 0.000 0.375 177 M CA 0.924 56.258 55.300 0.055 0.000 0.410 177 M CB -2.135 30.287 32.600 -0.297 0.000 1.204 177 M HN 0.271 nan 8.290 nan 0.000 0.932 178 E N 0.816 121.120 120.200 0.174 0.000 3.638 178 E HA 0.798 5.148 4.350 -0.000 0.000 0.289 178 E C 1.061 177.815 176.600 0.257 0.000 1.464 178 E CA 0.714 57.211 56.400 0.162 0.000 1.396 178 E CB 0.664 30.417 29.700 0.088 0.000 1.303 178 E HN 0.595 nan 8.360 nan 0.000 0.785 179 G N -0.460 108.434 108.800 0.157 0.000 2.282 179 G HA2 0.294 4.253 3.960 -0.000 0.000 0.274 179 G HA3 0.294 4.253 3.960 -0.000 0.000 0.274 179 G C -1.256 173.718 174.900 0.123 0.000 1.718 179 G CA -0.624 44.553 45.100 0.127 0.000 0.927 179 G HN 0.351 nan 8.290 nan 0.000 0.733 180 T N 0.719 115.331 114.554 0.097 0.000 2.971 180 T HA 0.448 4.798 4.350 -0.000 0.000 0.304 180 T C -0.752 174.046 174.700 0.163 0.000 1.038 180 T CA -0.546 61.633 62.100 0.132 0.000 1.007 180 T CB 1.839 70.760 68.868 0.088 0.000 1.055 180 T HN 0.700 nan 8.240 nan 0.000 0.451 181 F N 4.104 124.113 119.950 0.098 0.000 2.678 181 F HA 0.268 4.795 4.527 0.000 0.000 0.358 181 F C 1.762 177.639 175.800 0.129 0.000 1.256 181 F CA -0.688 57.396 58.000 0.140 0.000 1.278 181 F CB -0.077 39.014 39.000 0.153 0.000 1.681 181 F HN 0.685 nan 8.300 nan 0.000 0.661 182 K N 2.551 122.927 120.400 -0.040 0.000 2.066 182 K HA -0.264 4.056 4.320 -0.000 0.000 0.221 182 K C -0.040 176.548 176.600 -0.020 0.000 1.056 182 K CA 2.211 58.481 56.287 -0.027 0.000 0.950 182 K CB 0.180 32.644 32.500 -0.061 0.000 0.726 182 K HN 0.658 nan 8.250 nan 0.000 0.456 183 R N -1.369 119.030 120.500 -0.169 0.000 2.709 183 R HA 0.305 4.645 4.340 -0.000 0.000 0.270 183 R C -1.527 174.644 176.300 -0.215 0.000 1.038 183 R CA -1.095 54.964 56.100 -0.068 0.000 0.872 183 R CB 0.348 30.650 30.300 0.004 0.000 1.259 183 R HN -0.216 nan 8.270 nan 0.000 0.473 184 K N 2.298 122.734 120.400 0.060 0.000 2.569 184 K HA 0.066 4.386 4.320 -0.000 0.000 0.280 184 K C -1.926 174.553 176.600 -0.202 0.000 0.984 184 K CA -0.687 55.633 56.287 0.056 0.000 1.064 184 K CB 0.090 32.642 32.500 0.087 0.000 0.866 184 K HN 0.579 nan 8.250 nan 0.000 0.492 185 P HA 0.046 nan 4.420 nan 0.000 0.276 185 P C -0.111 176.983 177.300 -0.344 0.000 1.253 185 P CA -0.128 62.527 63.100 -0.741 0.000 0.766 185 P CB 0.743 31.425 31.700 -1.696 0.000 0.845 186 E N 3.348 123.446 120.200 -0.169 0.000 2.373 186 E HA -0.009 4.341 4.350 -0.000 0.000 0.267 186 E C 1.248 177.797 176.600 -0.084 0.000 1.032 186 E CA -0.307 56.040 56.400 -0.088 0.000 0.889 186 E CB 0.763 30.447 29.700 -0.027 0.000 0.984 186 E HN 0.208 nan 8.360 nan 0.000 0.425 187 R N 2.604 123.066 120.500 -0.063 0.000 2.204 187 R HA -0.180 4.160 4.340 -0.000 0.000 0.253 187 R C 1.601 177.894 176.300 -0.013 0.000 1.172 187 R CA 2.142 58.217 56.100 -0.041 0.000 0.994 187 R CB -0.412 29.874 30.300 -0.024 0.000 0.874 187 R HN 0.407 nan 8.270 nan 0.000 0.462 188 S N 0.642 116.341 115.700 -0.002 0.000 2.355 188 S HA -0.152 4.318 4.470 -0.000 0.000 0.210 188 S C 1.191 175.820 174.600 0.048 0.000 1.035 188 S CA 1.513 59.726 58.200 0.021 0.000 1.011 188 S CB -0.573 62.639 63.200 0.022 0.000 1.000 188 S HN 0.708 nan 8.310 nan 0.000 0.423 189 D N 0.950 121.394 120.400 0.074 0.000 2.389 189 D HA -0.052 4.588 4.640 -0.000 0.000 0.221 189 D C 1.263 177.685 176.300 0.202 0.000 0.974 189 D CA 0.469 54.558 54.000 0.147 0.000 0.923 189 D CB -0.173 40.756 40.800 0.214 0.000 0.892 189 D HN 0.291 nan 8.370 nan 0.000 0.518 190 L N 0.068 121.340 121.223 0.082 0.000 2.701 190 L HA 0.165 4.505 4.340 -0.000 0.000 0.238 190 L C 0.844 177.755 176.870 0.069 0.000 1.106 190 L CA -0.118 54.748 54.840 0.045 0.000 0.898 190 L CB 0.113 42.064 42.059 -0.179 0.000 1.188 190 L HN 0.106 nan 8.230 nan 0.000 0.508 191 S N 0.385 116.119 115.700 0.057 0.000 2.658 191 S HA 0.529 4.999 4.470 -0.000 0.000 0.249 191 S C 0.236 174.884 174.600 0.081 0.000 1.363 191 S CA 0.062 58.296 58.200 0.056 0.000 0.964 191 S CB 1.269 64.493 63.200 0.040 0.000 0.973 191 S HN 0.440 nan 8.310 nan 0.000 0.588 192 A N -0.567 122.295 122.820 0.070 0.000 3.004 192 A HA 0.354 4.674 4.320 -0.000 0.000 0.276 192 A C -0.464 177.156 177.584 0.059 0.000 1.011 192 A CA -0.054 52.029 52.037 0.078 0.000 0.550 192 A CB -0.788 18.278 19.000 0.110 0.000 1.607 192 A HN 0.668 nan 8.150 nan 0.000 0.762 193 D N 0.550 120.984 120.400 0.058 0.000 2.352 193 D HA 0.070 4.710 4.640 -0.000 0.000 0.232 193 D C 0.469 176.793 176.300 0.040 0.000 1.055 193 D CA 0.737 54.761 54.000 0.040 0.000 0.891 193 D CB 0.062 40.880 40.800 0.031 0.000 0.897 193 D HN 0.458 nan 8.370 nan 0.000 0.529 194 I N 2.133 122.734 120.570 0.053 0.000 2.301 194 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 194 I C -0.966 175.192 176.117 0.068 0.000 1.046 194 I CA -0.708 60.625 61.300 0.055 0.000 1.282 194 I CB 0.265 38.305 38.000 0.066 0.000 1.409 194 I HN -0.233 nan 8.210 nan 0.000 0.484 195 N N 6.562 125.317 118.700 0.091 0.000 2.699 195 N HA 0.082 4.822 4.740 -0.000 0.000 0.232 195 N C 0.831 176.475 175.510 0.223 0.000 1.027 195 N CA -0.760 52.386 53.050 0.159 0.000 0.920 195 N CB 0.957 39.568 38.487 0.207 0.000 1.148 195 N HN 0.584 nan 8.380 nan 0.000 0.509 196 E N 2.454 122.749 120.200 0.159 0.000 2.130 196 E HA -0.383 3.967 4.350 -0.000 0.000 0.196 196 E C 1.297 177.987 176.600 0.149 0.000 0.998 196 E CA 1.613 58.096 56.400 0.138 0.000 0.806 196 E CB -0.777 28.998 29.700 0.124 0.000 0.738 196 E HN 0.818 nan 8.360 nan 0.000 0.459 197 H N 1.950 121.042 119.070 0.037 0.000 2.400 197 H HA -0.144 4.412 4.556 -0.000 0.000 0.295 197 H C 2.250 177.590 175.328 0.019 0.000 1.118 197 H CA 1.657 57.728 56.048 0.038 0.000 1.256 197 H CB -0.972 28.807 29.762 0.029 0.000 1.365 197 H HN 0.232 nan 8.280 nan 0.000 0.502 198 L N 0.581 121.391 121.223 -0.689 0.000 2.127 198 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 198 L C 2.891 179.582 176.870 -0.297 0.000 1.089 198 L CA 1.688 56.175 54.840 -0.587 0.000 0.757 198 L CB -0.415 41.431 42.059 -0.354 0.000 0.899 198 L HN 0.382 nan 8.230 nan 0.000 0.434 199 I N -1.983 118.472 120.570 -0.191 0.000 2.333 199 I HA -0.112 4.058 4.170 -0.000 0.000 0.246 199 I C 2.375 178.341 176.117 -0.251 0.000 1.106 199 I CA 1.325 62.490 61.300 -0.226 0.000 1.411 199 I CB -0.910 37.041 38.000 -0.082 0.000 1.082 199 I HN -0.000 nan 8.210 nan 0.000 0.420 200 V N -0.186 119.693 119.914 -0.059 0.000 2.688 200 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 200 V C 2.046 178.151 176.094 0.018 0.000 1.084 200 V CA 2.130 64.483 62.300 0.088 0.000 1.103 200 V CB -1.250 30.726 31.823 0.255 0.000 0.688 200 V HN 0.643 nan 8.190 nan 0.000 0.480 201 E N 0.480 120.639 120.200 -0.069 0.000 2.075 201 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 201 E C 2.043 178.601 176.600 -0.071 0.000 0.969 201 E CA 1.017 57.387 56.400 -0.051 0.000 0.815 201 E CB -0.275 29.370 29.700 -0.091 0.000 0.776 201 E HN 0.542 nan 8.360 nan 0.000 0.457 202 L N 0.486 121.609 121.223 -0.167 0.000 2.261 202 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 202 L C 1.007 177.800 176.870 -0.128 0.000 1.114 202 L CA 1.676 56.410 54.840 -0.177 0.000 0.777 202 L CB -0.399 41.457 42.059 -0.338 0.000 0.910 202 L HN 0.152 nan 8.230 nan 0.000 0.440 203 Y N -1.108 119.062 120.300 -0.217 0.000 2.801 203 Y HA 0.205 4.755 4.550 -0.000 0.000 0.340 203 Y C 1.089 176.913 175.900 -0.128 0.000 1.088 203 Y CA -0.366 57.553 58.100 -0.303 0.000 1.444 203 Y CB 0.145 38.062 38.460 -0.905 0.000 1.251 203 Y HN 0.163 nan 8.280 nan 0.000 0.522 204 S N -0.880 114.879 115.700 0.099 0.000 2.976 204 S HA 0.086 4.556 4.470 -0.000 0.000 0.252 204 S C 0.063 174.701 174.600 0.064 0.000 0.940 204 S CA -0.478 57.776 58.200 0.089 0.000 1.283 204 S CB 0.558 63.811 63.200 0.089 0.000 1.194 204 S HN 0.311 nan 8.310 nan 0.000 0.662 205 K N 0.000 120.440 120.400 0.066 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.315 56.287 0.047 0.000 0.838 205 K CB 0.000 32.534 32.500 0.057 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543