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 2qoy_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 0.058 0.000 0.831 2 R N -0.661 119.898 120.500 0.099 0.000 2.569 2 R HA 0.262 4.602 4.340 -0.000 0.000 0.429 2 R C 0.091 176.518 176.300 0.212 0.000 0.994 2 R CA 0.415 56.596 56.100 0.135 0.000 1.089 2 R CB -0.435 29.933 30.300 0.114 0.000 1.420 2 R HN 1.306 nan 8.270 nan 0.000 0.615 3 Y N 0.841 121.159 120.300 0.030 0.000 2.783 3 Y HA -0.482 4.068 4.550 -0.000 0.000 0.474 3 Y C -0.401 175.510 175.900 0.019 0.000 1.132 3 Y CA 2.375 60.488 58.100 0.022 0.000 2.790 3 Y CB -0.906 37.564 38.460 0.018 0.000 1.128 3 Y HN 0.176 nan 8.280 nan 0.000 0.608 4 L N -0.009 121.203 121.223 -0.018 0.000 3.000 4 L HA 0.154 4.494 4.340 -0.000 0.000 0.682 4 L C 0.030 176.654 176.870 -0.410 0.000 1.047 4 L CA 0.946 55.718 54.840 -0.114 0.000 1.334 4 L CB -1.923 40.088 42.059 -0.079 0.000 1.859 4 L HN 1.298 nan 8.230 nan 0.000 0.890 5 G N 1.744 110.397 108.800 -0.245 0.000 2.427 5 G HA2 0.614 4.574 3.960 -0.000 0.000 0.306 5 G HA3 0.614 4.574 3.960 -0.000 0.000 0.306 5 G C -3.116 171.876 174.900 0.153 0.000 1.280 5 G CA -0.328 44.648 45.100 -0.207 0.000 0.837 5 G HN 0.200 nan 8.290 nan 0.000 0.482 6 P HA 0.164 nan 4.420 nan 0.000 0.266 6 P C 0.626 178.038 177.300 0.187 0.000 1.419 6 P CA 0.084 63.265 63.100 0.135 0.000 1.112 6 P CB 0.680 32.429 31.700 0.081 0.000 1.438 7 K N 1.927 122.422 120.400 0.159 0.000 2.020 7 K HA -0.133 4.186 4.320 -0.000 0.000 0.212 7 K C 1.953 178.549 176.600 -0.006 0.000 1.050 7 K CA 1.018 57.338 56.287 0.055 0.000 0.929 7 K CB -0.376 32.141 32.500 0.028 0.000 0.714 7 K HN 0.294 nan 8.250 nan 0.000 0.443 8 L N 1.885 123.112 121.223 0.006 0.000 2.021 8 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 8 L C 2.493 179.351 176.870 -0.019 0.000 1.074 8 L CA 1.841 56.672 54.840 -0.014 0.000 0.760 8 L CB -1.145 40.913 42.059 -0.001 0.000 0.889 8 L HN 0.320 nan 8.230 nan 0.000 0.433 9 K N 0.030 120.435 120.400 0.008 0.000 2.107 9 K HA -0.233 4.087 4.320 -0.000 0.000 0.211 9 K C 2.146 178.735 176.600 -0.018 0.000 1.049 9 K CA 1.560 57.853 56.287 0.010 0.000 0.927 9 K CB -0.099 32.429 32.500 0.047 0.000 0.714 9 K HN 0.304 nan 8.250 nan 0.000 0.452 10 L N 0.199 121.395 121.223 -0.045 0.000 1.994 10 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 10 L C 2.477 179.287 176.870 -0.100 0.000 1.071 10 L CA 1.533 56.316 54.840 -0.095 0.000 0.745 10 L CB -0.814 41.138 42.059 -0.178 0.000 0.892 10 L HN 0.154 nan 8.230 nan 0.000 0.431 11 S N -0.515 115.119 115.700 -0.110 0.000 2.462 11 S HA -0.150 4.320 4.470 -0.000 0.000 0.243 11 S C 2.025 176.572 174.600 -0.088 0.000 1.003 11 S CA 1.103 59.230 58.200 -0.121 0.000 0.970 11 S CB -0.248 62.877 63.200 -0.126 0.000 0.762 11 S HN 0.348 nan 8.310 nan 0.000 0.510 12 R N 0.582 121.045 120.500 -0.062 0.000 2.057 12 R HA 0.118 4.458 4.340 -0.000 0.000 0.224 12 R C 2.490 178.764 176.300 -0.044 0.000 1.136 12 R CA 0.877 56.951 56.100 -0.044 0.000 0.968 12 R CB -0.325 29.959 30.300 -0.026 0.000 0.863 12 R HN 0.138 nan 8.270 nan 0.000 0.433 13 R N 1.582 122.055 120.500 -0.045 0.000 2.120 13 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 13 R C 1.554 177.819 176.300 -0.058 0.000 1.123 13 R CA 1.476 57.550 56.100 -0.044 0.000 0.975 13 R CB -0.079 30.196 30.300 -0.042 0.000 0.866 13 R HN 0.128 nan 8.270 nan 0.000 0.446 14 E N -1.304 118.851 120.200 -0.075 0.000 2.385 14 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 14 E C 1.398 177.954 176.600 -0.074 0.000 1.013 14 E CA 0.857 57.206 56.400 -0.085 0.000 0.866 14 E CB 0.008 29.642 29.700 -0.110 0.000 0.832 14 E HN 0.492 nan 8.360 nan 0.000 0.500 15 G N 0.772 109.531 108.800 -0.067 0.000 2.304 15 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.252 15 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.252 15 G C 0.553 175.414 174.900 -0.066 0.000 1.014 15 G CA 0.817 45.883 45.100 -0.056 0.000 0.619 15 G HN 0.299 nan 8.290 nan 0.000 0.525 16 T N 0.945 115.442 114.554 -0.095 0.000 2.812 16 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 16 T C -0.577 174.003 174.700 -0.200 0.000 0.990 16 T CA 0.098 62.126 62.100 -0.122 0.000 0.960 16 T CB 2.016 70.815 68.868 -0.115 0.000 0.948 16 T HN 0.397 nan 8.240 nan 0.000 0.438 17 D N 3.042 123.317 120.400 -0.208 0.000 2.451 17 D HA -0.022 4.618 4.640 -0.000 0.000 0.254 17 D C 0.585 176.505 176.300 -0.634 0.000 1.204 17 D CA -0.294 53.536 54.000 -0.283 0.000 0.896 17 D CB 0.397 41.098 40.800 -0.165 0.000 1.136 17 D HN 0.157 nan 8.370 nan 0.000 0.499 18 L N 5.375 126.248 121.223 -0.582 0.000 2.672 18 L HA 0.153 4.493 4.340 -0.000 0.000 0.236 18 L C 0.344 176.755 176.870 -0.764 0.000 1.186 18 L CA -0.112 54.242 54.840 -0.811 0.000 0.977 18 L CB -2.042 39.781 42.059 -0.393 0.000 1.203 18 L HN 0.546 nan 8.230 nan 0.000 0.448 19 F N -2.578 117.332 119.950 -0.068 0.000 3.093 19 F HA -0.275 4.251 4.527 -0.000 0.000 0.287 19 F C 1.259 177.004 175.800 -0.093 0.000 0.882 19 F CA 0.170 58.137 58.000 -0.056 0.000 1.063 19 F CB -2.523 36.444 39.000 -0.055 0.000 1.097 19 F HN 0.102 nan 8.300 nan 0.000 0.604 20 L N -1.385 119.818 121.223 -0.033 0.000 2.313 20 L HA -0.038 4.302 4.340 -0.000 0.000 0.214 20 L C 1.862 178.737 176.870 0.010 0.000 1.119 20 L CA 1.324 56.138 54.840 -0.044 0.000 0.809 20 L CB -0.200 41.805 42.059 -0.090 0.000 0.933 20 L HN 0.061 nan 8.230 nan 0.000 0.449 21 K N -0.738 119.683 120.400 0.034 0.000 2.792 21 K HA 0.153 4.473 4.320 -0.000 0.000 0.207 21 K C 0.784 177.431 176.600 0.079 0.000 1.103 21 K CA 0.002 56.318 56.287 0.049 0.000 1.048 21 K CB 0.509 33.027 32.500 0.031 0.000 0.777 21 K HN -0.229 nan 8.250 nan 0.000 0.468 22 S N -0.111 115.664 115.700 0.125 0.000 3.009 22 S HA 0.056 4.526 4.470 -0.000 0.000 0.243 22 S C 1.389 176.061 174.600 0.120 0.000 1.012 22 S CA 0.487 58.783 58.200 0.159 0.000 1.113 22 S CB -0.647 62.712 63.200 0.265 0.000 0.827 22 S HN 0.551 nan 8.310 nan 0.000 0.495 23 G N 1.015 109.867 108.800 0.086 0.000 2.639 23 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.216 23 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.216 23 G C 0.944 175.872 174.900 0.048 0.000 1.267 23 G CA 1.627 46.766 45.100 0.064 0.000 0.801 23 G HN 0.742 nan 8.290 nan 0.000 0.592 24 V N -1.755 118.183 119.914 0.040 0.000 6.588 24 V HA 0.596 4.716 4.120 -0.000 0.000 0.141 24 V C 1.002 177.114 176.094 0.030 0.000 1.365 24 V CA 0.114 62.430 62.300 0.027 0.000 1.050 24 V CB -0.063 31.771 31.823 0.018 0.000 2.186 24 V HN 0.528 nan 8.190 nan 0.000 0.316 25 R N 1.462 121.975 120.500 0.023 0.000 3.151 25 R HA 0.682 5.021 4.340 -0.000 0.000 0.283 25 R C 1.164 177.481 176.300 0.029 0.000 1.140 25 R CA 0.670 56.783 56.100 0.023 0.000 1.162 25 R CB -1.273 29.036 30.300 0.016 0.000 1.121 25 R HN 2.246 nan 8.270 nan 0.000 0.552 26 A N -0.827 122.008 122.820 0.026 0.000 1.315 26 A HA -0.397 3.923 4.320 -0.000 0.000 0.333 26 A C 1.620 179.226 177.584 0.037 0.000 1.730 26 A CA 2.826 54.879 52.037 0.027 0.000 1.091 26 A CB -1.995 17.019 19.000 0.024 0.000 1.471 26 A HN 1.342 nan 8.150 nan 0.000 0.722 27 I N -1.819 118.781 120.570 0.049 0.000 3.885 27 I HA -0.379 3.791 4.170 -0.000 0.000 0.146 27 I C 0.198 176.344 176.117 0.049 0.000 0.350 27 I CA 2.242 63.586 61.300 0.073 0.000 1.245 27 I CB -1.605 36.453 38.000 0.097 0.000 1.094 27 I HN 1.265 nan 8.210 nan 0.000 0.213 28 D N -2.113 118.304 120.400 0.029 0.000 2.879 28 D HA 0.578 5.218 4.640 -0.000 0.000 0.346 28 D C -0.059 176.246 176.300 0.009 0.000 1.390 28 D CA 0.198 54.204 54.000 0.009 0.000 0.838 28 D CB 0.477 41.279 40.800 0.002 0.000 1.416 28 D HN 0.123 nan 8.370 nan 0.000 0.493 29 T N -1.133 113.423 114.554 0.002 0.000 0.541 29 T HA -0.128 4.222 4.350 -0.000 0.000 0.774 29 T C 0.052 174.754 174.700 0.005 0.000 0.992 29 T CA 0.828 62.930 62.100 0.003 0.000 4.077 29 T CB -1.049 67.823 68.868 0.007 0.000 2.303 29 T HN 1.033 nan 8.240 nan 0.000 0.398 30 K N -1.317 119.086 120.400 0.005 0.000 3.104 30 K HA -0.222 4.097 4.320 -0.000 0.000 0.285 30 K C 0.794 177.397 176.600 0.005 0.000 1.136 30 K CA 1.663 57.954 56.287 0.006 0.000 0.842 30 K CB -2.240 30.265 32.500 0.008 0.000 1.217 30 K HN 1.287 nan 8.250 nan 0.000 0.467 31 C N -3.831 115.471 119.300 0.002 0.000 3.897 31 C HA 0.391 4.851 4.460 -0.000 0.000 0.304 31 C C -0.060 174.929 174.990 -0.002 0.000 2.314 31 C CA -0.445 58.574 59.018 0.001 0.000 1.559 31 C CB -0.354 27.387 27.740 0.002 0.000 3.163 31 C HN 0.439 nan 8.230 nan 0.000 0.476 32 K N 0.076 120.475 120.400 -0.002 0.000 3.125 32 K HA -0.214 4.106 4.320 -0.000 0.000 0.268 32 K C -0.179 176.417 176.600 -0.007 0.000 1.078 32 K CA 0.798 57.084 56.287 -0.003 0.000 0.775 32 K CB -1.685 30.813 32.500 -0.002 0.000 1.253 32 K HN 0.747 nan 8.250 nan 0.000 0.486 33 I N 1.655 122.219 120.570 -0.010 0.000 2.775 33 I HA -0.093 4.077 4.170 -0.000 0.000 0.290 33 I C 1.387 177.493 176.117 -0.017 0.000 1.203 33 I CA 1.092 62.381 61.300 -0.018 0.000 1.433 33 I CB 0.223 38.212 38.000 -0.020 0.000 1.354 33 I HN 0.523 nan 8.210 nan 0.000 0.579 34 E N 2.391 122.576 120.200 -0.024 0.000 3.286 34 E HA -0.321 4.029 4.350 -0.000 0.000 0.292 34 E C -0.108 176.484 176.600 -0.013 0.000 0.928 34 E CA 0.764 57.151 56.400 -0.021 0.000 0.982 34 E CB -0.374 29.315 29.700 -0.019 0.000 1.500 34 E HN 0.807 nan 8.360 nan 0.000 0.441 35 Q N -0.415 119.379 119.800 -0.011 0.000 3.028 35 Q HA 0.654 4.994 4.340 -0.000 0.000 0.204 35 Q C -0.245 175.753 176.000 -0.002 0.000 1.155 35 Q CA 0.525 56.325 55.803 -0.005 0.000 0.447 35 Q CB 0.238 28.974 28.738 -0.003 0.000 5.412 35 Q HN 0.282 nan 8.270 nan 0.000 0.322 36 A N 1.368 124.189 122.820 0.002 0.000 2.415 36 A HA 0.376 4.696 4.320 -0.000 0.000 0.309 36 A C -1.911 175.677 177.584 0.006 0.000 1.356 36 A CA -1.176 50.866 52.037 0.008 0.000 0.998 36 A CB -0.259 18.750 19.000 0.014 0.000 1.145 36 A HN 0.394 nan 8.150 nan 0.000 0.545 37 P HA -0.081 nan 4.420 nan 0.000 0.220 37 P C 0.858 178.164 177.300 0.011 0.000 1.144 37 P CA 1.899 65.000 63.100 0.003 0.000 0.800 37 P CB 0.307 32.007 31.700 -0.001 0.000 0.772 38 G N -2.098 106.713 108.800 0.017 0.000 2.721 38 G HA2 0.315 4.275 3.960 -0.000 0.000 0.296 38 G HA3 0.315 4.275 3.960 -0.000 0.000 0.296 38 G C 0.152 175.058 174.900 0.010 0.000 1.383 38 G CA -0.030 45.080 45.100 0.017 0.000 0.788 38 G HN -0.057 nan 8.290 nan 0.000 0.500 39 Q N -0.876 118.914 119.800 -0.016 0.000 2.096 39 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 39 Q C 1.505 177.461 176.000 -0.073 0.000 0.993 39 Q CA 2.676 58.435 55.803 -0.073 0.000 0.862 39 Q CB -0.351 28.305 28.738 -0.137 0.000 0.915 39 Q HN 0.571 nan 8.270 nan 0.000 0.416 40 H N -1.013 118.057 119.070 0.001 0.000 2.562 40 H HA 0.262 4.818 4.556 -0.000 0.000 0.267 40 H C 1.760 177.088 175.328 -0.001 0.000 0.959 40 H CA 0.764 56.813 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 0.534 nan 8.280 nan 0.000 0.545 41 G N 0.650 109.519 108.800 0.116 0.000 2.564 41 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 41 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 41 G C 1.764 176.693 174.900 0.048 0.000 1.120 41 G CA 0.710 45.847 45.100 0.062 0.000 0.752 41 G HN 0.439 nan 8.290 nan 0.000 0.558 42 A N -0.284 122.571 122.820 0.058 0.000 2.234 42 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 42 A C 1.750 179.356 177.584 0.037 0.000 1.167 42 A CA 0.726 52.788 52.037 0.041 0.000 0.698 42 A CB -0.112 18.915 19.000 0.044 0.000 0.779 42 A HN 0.301 nan 8.150 nan 0.000 0.475 43 R N -0.795 119.728 120.500 0.039 0.000 2.705 43 R HA 0.445 4.785 4.340 -0.000 0.000 0.246 43 R C -0.259 176.048 176.300 0.010 0.000 1.142 43 R CA -0.678 55.435 56.100 0.021 0.000 1.114 43 R CB 0.436 30.744 30.300 0.013 0.000 1.256 43 R HN 0.150 nan 8.270 nan 0.000 0.536 44 K N 2.737 123.139 120.400 0.002 0.000 2.484 44 K HA 0.271 4.591 4.320 -0.000 0.000 0.226 44 K C -2.024 174.572 176.600 -0.006 0.000 1.031 44 K CA -1.318 54.968 56.287 -0.002 0.000 1.026 44 K CB 0.669 33.168 32.500 -0.002 0.000 1.412 44 K HN 0.401 nan 8.250 nan 0.000 0.492 45 P HA 0.218 nan 4.420 nan 0.000 0.274 45 P C -0.851 176.443 177.300 -0.009 0.000 1.231 45 P CA -0.434 62.659 63.100 -0.010 0.000 0.790 45 P CB 1.053 32.747 31.700 -0.011 0.000 0.951 46 R N 0.891 121.387 120.500 -0.007 0.000 2.410 46 R HA 0.492 4.832 4.340 -0.000 0.000 0.288 46 R C -0.188 176.110 176.300 -0.003 0.000 1.051 46 R CA -0.854 55.243 56.100 -0.005 0.000 1.021 46 R CB 0.589 30.887 30.300 -0.003 0.000 1.032 46 R HN 0.371 nan 8.270 nan 0.000 0.481 47 L N 1.180 122.401 121.223 -0.004 0.000 2.334 47 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 47 L C -0.223 176.650 176.870 0.005 0.000 1.013 47 L CA -0.006 54.831 54.840 -0.004 0.000 0.816 47 L CB 1.952 43.999 42.059 -0.020 0.000 1.278 47 L HN 0.817 nan 8.230 nan 0.000 0.431 48 S N 0.886 116.598 115.700 0.020 0.000 2.718 48 S HA 0.409 4.878 4.470 -0.000 0.000 0.300 48 S C 0.571 175.192 174.600 0.034 0.000 1.117 48 S CA -0.383 57.837 58.200 0.033 0.000 1.002 48 S CB 1.103 64.337 63.200 0.056 0.000 1.092 48 S HN 0.692 nan 8.310 nan 0.000 0.542 49 D N 0.111 120.534 120.400 0.039 0.000 2.154 49 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 49 D C 1.452 177.777 176.300 0.042 0.000 1.003 49 D CA 2.408 56.426 54.000 0.030 0.000 0.849 49 D CB -0.399 40.424 40.800 0.038 0.000 0.942 49 D HN 0.632 nan 8.370 nan 0.000 0.446 50 Y N 1.126 121.403 120.300 -0.039 0.000 2.049 50 Y HA -0.191 4.359 4.550 -0.000 0.000 0.277 50 Y C 2.454 178.323 175.900 -0.051 0.000 1.143 50 Y CA 2.116 60.189 58.100 -0.046 0.000 1.115 50 Y CB -0.926 37.513 38.460 -0.034 0.000 0.975 50 Y HN -0.007 nan 8.280 nan 0.000 0.487 51 G N -0.236 108.497 108.800 -0.113 0.000 2.505 51 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 51 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 51 G C 1.682 176.456 174.900 -0.211 0.000 1.145 51 G CA 1.968 46.947 45.100 -0.201 0.000 0.761 51 G HN 0.412 nan 8.290 nan 0.000 0.571 52 V N 0.766 120.597 119.914 -0.138 0.000 2.223 52 V HA -0.275 3.845 4.120 -0.000 0.000 0.244 52 V C 2.840 178.830 176.094 -0.173 0.000 1.045 52 V CA 2.395 64.621 62.300 -0.122 0.000 1.000 52 V CB -1.052 30.726 31.823 -0.075 0.000 0.635 52 V HN 0.470 nan 8.190 nan 0.000 0.445 53 Q N -0.278 119.407 119.800 -0.192 0.000 2.248 53 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 53 Q C 2.243 178.065 176.000 -0.297 0.000 0.984 53 Q CA 1.465 57.132 55.803 -0.227 0.000 0.875 53 Q CB -0.303 28.316 28.738 -0.197 0.000 0.910 53 Q HN 0.547 nan 8.270 nan 0.000 0.433 54 L N 0.527 121.509 121.223 -0.401 0.000 2.068 54 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 54 L C 2.312 179.009 176.870 -0.289 0.000 1.076 54 L CA 1.568 56.139 54.840 -0.449 0.000 0.753 54 L CB -0.280 41.323 42.059 -0.759 0.000 0.910 54 L HN 0.107 nan 8.230 nan 0.000 0.439 55 R N 0.413 120.771 120.500 -0.237 0.000 2.062 55 R HA -0.229 4.111 4.340 -0.000 0.000 0.231 55 R C 2.175 178.383 176.300 -0.154 0.000 1.136 55 R CA 1.735 57.734 56.100 -0.168 0.000 0.948 55 R CB -0.323 29.899 30.300 -0.130 0.000 0.845 55 R HN 0.308 nan 8.270 nan 0.000 0.430 56 E N 0.613 120.726 120.200 -0.145 0.000 2.187 56 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 56 E C 1.609 178.126 176.600 -0.139 0.000 1.004 56 E CA 1.595 57.924 56.400 -0.118 0.000 0.813 56 E CB -0.077 29.561 29.700 -0.103 0.000 0.736 56 E HN 0.156 nan 8.360 nan 0.000 0.468 57 K N -0.020 120.272 120.400 -0.180 0.000 2.103 57 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 57 K C 1.978 178.417 176.600 -0.268 0.000 1.052 57 K CA 1.287 57.448 56.287 -0.210 0.000 0.945 57 K CB -0.065 32.300 32.500 -0.225 0.000 0.722 57 K HN 0.079 nan 8.250 nan 0.000 0.443 58 Q N 1.483 121.155 119.800 -0.213 0.000 2.046 58 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 58 Q C 2.048 177.933 176.000 -0.192 0.000 0.975 58 Q CA 1.851 57.537 55.803 -0.195 0.000 0.836 58 Q CB -0.200 28.449 28.738 -0.148 0.000 0.896 58 Q HN 0.333 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 -0.189 4.131 4.320 -0.000 0.000 0.218 59 K C 1.926 178.445 176.600 -0.134 0.000 1.053 59 K CA 1.878 58.081 56.287 -0.140 0.000 0.946 59 K CB -0.647 31.785 32.500 -0.113 0.000 0.723 59 K HN 0.214 nan 8.250 nan 0.000 0.446 60 V N 1.439 121.272 119.914 -0.135 0.000 2.594 60 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 60 V C 2.440 178.419 176.094 -0.192 0.000 1.069 60 V CA 1.598 63.838 62.300 -0.101 0.000 1.082 60 V CB -0.480 31.280 31.823 -0.105 0.000 0.680 60 V HN 0.379 nan 8.190 nan 0.000 0.469 61 R N 0.377 120.658 120.500 -0.365 0.000 2.055 61 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 61 R C 2.507 178.697 176.300 -0.184 0.000 1.143 61 R CA 1.754 57.574 56.100 -0.468 0.000 0.945 61 R CB -0.321 29.654 30.300 -0.542 0.000 0.841 61 R HN 0.657 nan 8.270 nan 0.000 0.429 62 R N 0.260 120.660 120.500 -0.166 0.000 2.237 62 R HA -0.047 4.293 4.340 -0.000 0.000 0.219 62 R C 2.058 178.293 176.300 -0.108 0.000 1.080 62 R CA 0.963 56.971 56.100 -0.153 0.000 0.995 62 R CB -0.527 29.637 30.300 -0.227 0.000 0.875 62 R HN 0.271 nan 8.270 nan 0.000 0.462 63 I N 0.602 121.146 120.570 -0.042 0.000 2.142 63 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 63 I C 1.457 177.543 176.117 -0.051 0.000 1.078 63 I CA 1.552 62.829 61.300 -0.038 0.000 1.343 63 I CB -0.216 37.825 38.000 0.069 0.000 1.046 63 I HN 0.082 nan 8.210 nan 0.000 0.405 64 Y N 0.408 120.665 120.300 -0.070 0.000 2.511 64 Y HA 0.208 4.758 4.550 -0.000 0.000 0.279 64 Y C 1.937 177.835 175.900 -0.003 0.000 1.157 64 Y CA 0.403 58.491 58.100 -0.021 0.000 1.300 64 Y CB -0.162 38.309 38.460 0.019 0.000 1.052 64 Y HN 0.322 nan 8.280 nan 0.000 0.529 65 G N -0.241 108.621 108.800 0.103 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 0.312 175.271 174.900 0.097 0.000 1.103 65 G CA 0.015 45.152 45.100 0.061 0.000 0.647 65 G HN 0.457 nan 8.290 nan 0.000 0.512 66 V N 1.228 121.242 119.914 0.167 0.000 2.703 66 V HA 0.290 4.410 4.120 -0.000 0.000 0.300 66 V C 1.362 177.542 176.094 0.144 0.000 1.063 66 V CA 0.405 62.826 62.300 0.202 0.000 1.240 66 V CB -0.326 31.705 31.823 0.346 0.000 0.845 66 V HN 0.537 nan 8.190 nan 0.000 0.476 67 L N 2.447 123.750 121.223 0.134 0.000 2.468 67 L HA 0.216 4.556 4.340 -0.000 0.000 0.253 67 L C 1.898 178.863 176.870 0.158 0.000 1.237 67 L CA 0.037 54.946 54.840 0.115 0.000 0.823 67 L CB 0.206 42.326 42.059 0.101 0.000 1.124 67 L HN 0.846 nan 8.230 nan 0.000 0.504 68 E N 0.823 121.110 120.200 0.144 0.000 2.019 68 E HA -0.291 4.059 4.350 -0.000 0.000 0.208 68 E C 1.994 178.702 176.600 0.179 0.000 1.030 68 E CA 1.970 58.487 56.400 0.195 0.000 0.856 68 E CB -0.146 29.641 29.700 0.144 0.000 0.781 68 E HN 0.438 nan 8.360 nan 0.000 0.471 69 R N 0.562 121.119 120.500 0.095 0.000 2.133 69 R HA -0.245 4.095 4.340 -0.000 0.000 0.245 69 R C 2.496 178.789 176.300 -0.012 0.000 1.137 69 R CA 2.568 58.687 56.100 0.032 0.000 0.947 69 R CB -1.031 29.277 30.300 0.013 0.000 0.865 69 R HN 0.469 nan 8.270 nan 0.000 0.437 70 Q N -1.428 118.370 119.800 -0.004 0.000 1.993 70 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 70 Q C 1.972 177.870 176.000 -0.169 0.000 0.984 70 Q CA 2.149 57.877 55.803 -0.124 0.000 0.837 70 Q CB -0.449 28.262 28.738 -0.044 0.000 0.902 70 Q HN 0.411 nan 8.270 nan 0.000 0.423 71 F N 1.065 121.002 119.950 -0.021 0.000 2.091 71 F HA -0.255 4.272 4.527 0.000 0.000 0.299 71 F C 2.322 178.209 175.800 0.145 0.000 1.103 71 F CA 2.076 60.176 58.000 0.166 0.000 1.228 71 F CB -0.409 38.703 39.000 0.186 0.000 0.984 71 F HN 0.027 nan 8.300 nan 0.000 0.477 72 R N 0.641 121.140 120.500 -0.003 0.000 2.112 72 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 72 R C 2.006 178.159 176.300 -0.245 0.000 1.137 72 R CA 2.469 58.440 56.100 -0.215 0.000 0.944 72 R CB -0.837 29.374 30.300 -0.149 0.000 0.857 72 R HN 0.368 nan 8.270 nan 0.000 0.435 73 N N -1.136 117.432 118.700 -0.220 0.000 2.094 73 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 73 N C 1.421 176.828 175.510 -0.171 0.000 1.023 73 N CA 1.729 54.647 53.050 -0.219 0.000 0.857 73 N CB -0.386 37.937 38.487 -0.274 0.000 1.013 73 N HN 0.258 nan 8.380 nan 0.000 0.426 74 Y N -0.179 120.046 120.300 -0.125 0.000 2.114 74 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 74 Y C 2.259 178.062 175.900 -0.162 0.000 1.165 74 Y CA 1.065 59.087 58.100 -0.131 0.000 1.148 74 Y CB -1.163 37.229 38.460 -0.112 0.000 0.972 74 Y HN 0.208 nan 8.280 nan 0.000 0.504 75 Y N 1.115 121.303 120.300 -0.187 0.000 2.128 75 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 75 Y C 2.529 178.344 175.900 -0.141 0.000 1.154 75 Y CA 2.259 60.246 58.100 -0.188 0.000 1.149 75 Y CB -0.527 37.784 38.460 -0.248 0.000 0.976 75 Y HN 0.052 nan 8.280 nan 0.000 0.505 76 K N -0.174 120.090 120.400 -0.227 0.000 2.211 76 K HA -0.274 4.046 4.320 -0.000 0.000 0.204 76 K C 2.042 178.495 176.600 -0.244 0.000 1.047 76 K CA 1.768 57.893 56.287 -0.270 0.000 0.935 76 K CB -0.151 32.264 32.500 -0.141 0.000 0.728 76 K HN 0.393 nan 8.250 nan 0.000 0.452 77 E N 0.356 120.455 120.200 -0.167 0.000 2.033 77 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 77 E C 1.661 178.175 176.600 -0.144 0.000 0.979 77 E CA 1.446 57.779 56.400 -0.112 0.000 0.802 77 E CB -0.333 29.351 29.700 -0.028 0.000 0.763 77 E HN 0.297 nan 8.360 nan 0.000 0.449 78 A N 1.044 123.765 122.820 -0.164 0.000 2.042 78 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 78 A C 2.364 179.829 177.584 -0.198 0.000 1.167 78 A CA 2.363 54.303 52.037 -0.161 0.000 0.649 78 A CB -1.077 17.832 19.000 -0.150 0.000 0.809 78 A HN 0.409 nan 8.150 nan 0.000 0.457 79 A N 0.890 123.529 122.820 -0.300 0.000 1.832 79 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 79 A C 2.137 179.631 177.584 -0.151 0.000 1.200 79 A CA 1.716 53.598 52.037 -0.259 0.000 0.610 79 A CB -0.615 18.181 19.000 -0.340 0.000 0.842 79 A HN 0.708 nan 8.150 nan 0.000 0.444 80 R N -0.164 120.254 120.500 -0.136 0.000 2.341 80 R HA 0.087 4.427 4.340 -0.000 0.000 0.213 80 R C -0.240 176.016 176.300 -0.074 0.000 1.082 80 R CA 0.378 56.423 56.100 -0.091 0.000 1.017 80 R CB -0.847 29.404 30.300 -0.081 0.000 0.860 80 R HN 0.397 nan 8.270 nan 0.000 0.473 81 L N 2.341 123.516 121.223 -0.081 0.000 2.281 81 L HA 0.181 4.521 4.340 -0.000 0.000 0.285 81 L C 0.961 177.800 176.870 -0.053 0.000 1.074 81 L CA -0.363 54.440 54.840 -0.062 0.000 0.817 81 L CB 1.348 43.369 42.059 -0.064 0.000 1.168 81 L HN 0.130 nan 8.230 nan 0.000 0.434 82 K N 2.433 122.809 120.400 -0.040 0.000 2.189 82 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 82 K C 1.137 177.719 176.600 -0.029 0.000 1.046 82 K CA 1.083 57.351 56.287 -0.031 0.000 0.928 82 K CB -0.274 32.212 32.500 -0.024 0.000 0.720 82 K HN 0.826 nan 8.250 nan 0.000 0.458 83 G N 1.264 110.045 108.800 -0.032 0.000 2.653 83 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.265 83 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.265 83 G C -0.613 174.269 174.900 -0.030 0.000 1.237 83 G CA -0.619 44.465 45.100 -0.028 0.000 0.946 83 G HN 0.329 nan 8.290 nan 0.000 0.522 84 N N -0.406 118.281 118.700 -0.022 0.000 2.429 84 N HA -0.045 4.695 4.740 -0.000 0.000 0.271 84 N C 1.422 176.921 175.510 -0.019 0.000 1.272 84 N CA 0.199 53.240 53.050 -0.014 0.000 0.921 84 N CB 0.374 38.858 38.487 -0.005 0.000 1.128 84 N HN 0.333 nan 8.380 nan 0.000 0.481 85 T N 2.924 117.463 114.554 -0.025 0.000 2.778 85 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 85 T C 1.760 176.466 174.700 0.009 0.000 1.050 85 T CA 1.504 63.576 62.100 -0.045 0.000 1.137 85 T CB -0.332 68.493 68.868 -0.072 0.000 0.860 85 T HN 0.757 nan 8.240 nan 0.000 0.468 86 G N 0.950 109.775 108.800 0.043 0.000 2.434 86 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 86 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 86 G C 1.417 176.343 174.900 0.043 0.000 1.202 86 G CA 0.612 45.756 45.100 0.074 0.000 0.788 86 G HN 0.458 nan 8.290 nan 0.000 0.539 87 E N 0.763 120.972 120.200 0.015 0.000 2.077 87 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 87 E C 2.445 179.029 176.600 -0.027 0.000 0.989 87 E CA 1.094 57.489 56.400 -0.009 0.000 0.800 87 E CB -0.144 29.544 29.700 -0.019 0.000 0.746 87 E HN 0.231 nan 8.360 nan 0.000 0.452 88 N N 1.120 119.801 118.700 -0.030 0.000 2.091 88 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 88 N C 1.827 177.301 175.510 -0.059 0.000 1.021 88 N CA 0.908 53.929 53.050 -0.050 0.000 0.862 88 N CB -0.585 37.869 38.487 -0.055 0.000 1.018 88 N HN 0.161 nan 8.380 nan 0.000 0.429 89 L N 0.524 121.731 121.223 -0.025 0.000 2.012 89 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 89 L C 1.806 178.638 176.870 -0.063 0.000 1.073 89 L CA 1.521 56.355 54.840 -0.011 0.000 0.748 89 L CB -0.565 41.545 42.059 0.085 0.000 0.891 89 L HN 0.106 nan 8.230 nan 0.000 0.431 90 L N -0.365 120.828 121.223 -0.051 0.000 1.994 90 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 90 L C 2.825 179.615 176.870 -0.133 0.000 1.071 90 L CA 2.006 56.792 54.840 -0.090 0.000 0.745 90 L CB -2.260 39.770 42.059 -0.048 0.000 0.892 90 L HN 0.428 nan 8.230 nan 0.000 0.431 91 A N 0.092 122.841 122.820 -0.118 0.000 1.884 91 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 91 A C 2.284 179.782 177.584 -0.144 0.000 1.197 91 A CA 1.618 53.582 52.037 -0.121 0.000 0.637 91 A CB -0.780 18.164 19.000 -0.092 0.000 0.827 91 A HN 0.308 nan 8.150 nan 0.000 0.450 92 L N -0.662 120.444 121.223 -0.196 0.000 1.990 92 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 92 L C 2.711 179.328 176.870 -0.422 0.000 1.072 92 L CA 2.087 56.736 54.840 -0.319 0.000 0.755 92 L CB -1.567 40.247 42.059 -0.408 0.000 0.889 92 L HN 0.446 nan 8.230 nan 0.000 0.432 93 L N -0.564 120.384 121.223 -0.459 0.000 2.012 93 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 93 L C 2.407 179.231 176.870 -0.077 0.000 1.073 93 L CA 1.339 55.886 54.840 -0.489 0.000 0.748 93 L CB -0.525 41.010 42.059 -0.874 0.000 0.891 93 L HN 0.208 nan 8.230 nan 0.000 0.431 94 E N 0.229 120.441 120.200 0.021 0.000 2.472 94 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 94 E C 1.900 178.610 176.600 0.183 0.000 1.046 94 E CA 0.859 57.397 56.400 0.230 0.000 0.871 94 E CB -0.061 29.670 29.700 0.052 0.000 0.806 94 E HN 0.370 nan 8.360 nan 0.000 0.533 95 G N -0.371 108.449 108.800 0.033 0.000 2.744 95 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.211 95 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.211 95 G C 0.321 175.219 174.900 -0.003 0.000 1.146 95 G CA -0.448 44.630 45.100 -0.038 0.000 0.787 95 G HN 0.066 nan 8.290 nan 0.000 0.534 96 R N 0.466 120.999 120.500 0.055 0.000 2.504 96 R HA 0.051 4.391 4.340 -0.000 0.000 0.291 96 R C 1.384 177.793 176.300 0.180 0.000 0.974 96 R CA -0.518 55.657 56.100 0.124 0.000 1.077 96 R CB 0.754 31.166 30.300 0.186 0.000 0.926 96 R HN 0.179 nan 8.270 nan 0.000 0.407 97 L N 4.228 125.579 121.223 0.215 0.000 1.997 97 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 97 L C 1.815 178.815 176.870 0.216 0.000 1.074 97 L CA 2.401 57.396 54.840 0.257 0.000 0.763 97 L CB -0.550 41.713 42.059 0.340 0.000 0.890 97 L HN 0.787 nan 8.230 nan 0.000 0.434 98 D N -1.544 118.977 120.400 0.202 0.000 2.221 98 D HA -0.249 4.391 4.640 -0.000 0.000 0.204 98 D C 1.795 178.205 176.300 0.182 0.000 0.982 98 D CA 1.609 55.717 54.000 0.180 0.000 0.857 98 D CB -0.762 40.136 40.800 0.164 0.000 0.934 98 D HN 0.581 nan 8.370 nan 0.000 0.475 99 N N 0.238 119.058 118.700 0.200 0.000 2.197 99 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 99 N C 1.798 177.454 175.510 0.244 0.000 1.030 99 N CA 2.014 55.184 53.050 0.200 0.000 0.851 99 N CB 0.001 38.641 38.487 0.254 0.000 1.003 99 N HN 0.061 nan 8.380 nan 0.000 0.430 100 V N 0.072 120.142 119.914 0.259 0.000 2.370 100 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 100 V C 2.326 178.518 176.094 0.163 0.000 1.068 100 V CA 1.598 64.058 62.300 0.268 0.000 1.061 100 V CB -1.137 30.855 31.823 0.282 0.000 0.656 100 V HN 0.154 nan 8.190 nan 0.000 0.455 101 V N -0.355 119.665 119.914 0.178 0.000 2.214 101 V HA -0.337 3.783 4.120 -0.000 0.000 0.245 101 V C 2.318 178.427 176.094 0.024 0.000 1.047 101 V CA 2.799 65.189 62.300 0.151 0.000 0.998 101 V CB -0.868 31.097 31.823 0.237 0.000 0.633 101 V HN 0.624 nan 8.190 nan 0.000 0.446 102 Y N 0.892 121.187 120.300 -0.009 0.000 2.151 102 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 102 Y C 2.732 178.556 175.900 -0.127 0.000 1.166 102 Y CA 1.920 59.985 58.100 -0.058 0.000 1.163 102 Y CB -0.196 38.242 38.460 -0.037 0.000 0.974 102 Y HN 0.041 nan 8.280 nan 0.000 0.511 103 R N -0.052 120.456 120.500 0.013 0.000 2.081 103 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 103 R C 2.279 178.387 176.300 -0.320 0.000 1.131 103 R CA 1.959 57.995 56.100 -0.107 0.000 0.960 103 R CB -0.686 29.673 30.300 0.097 0.000 0.856 103 R HN 0.509 nan 8.270 nan 0.000 0.436 104 M N -1.815 117.573 119.600 -0.354 0.000 2.077 104 M HA -0.056 4.424 4.480 -0.000 0.000 0.261 104 M C 1.719 177.647 176.300 -0.621 0.000 1.070 104 M CA 2.169 57.165 55.300 -0.506 0.000 1.125 104 M CB -0.052 32.167 32.600 -0.634 0.000 1.339 104 M HN 0.418 nan 8.290 nan 0.000 0.409 105 G N -1.227 107.117 108.800 -0.759 0.000 4.040 105 G HA2 0.014 3.974 3.960 -0.000 0.000 0.192 105 G HA3 0.014 3.974 3.960 -0.000 0.000 0.192 105 G C -0.082 174.596 174.900 -0.370 0.000 0.963 105 G CA -0.637 44.132 45.100 -0.551 0.000 0.886 105 G HN 0.231 nan 8.290 nan 0.000 0.333 106 F N 2.062 121.962 119.950 -0.083 0.000 2.628 106 F HA 0.440 4.967 4.527 -0.000 0.000 0.346 106 F C 1.322 177.101 175.800 -0.036 0.000 1.188 106 F CA 0.091 58.063 58.000 -0.047 0.000 1.376 106 F CB -0.572 38.418 39.000 -0.017 0.000 1.104 106 F HN 1.196 nan 8.300 nan 0.000 0.616 107 G N 0.030 108.936 108.800 0.177 0.000 3.138 107 G HA2 0.207 4.167 3.960 -0.000 0.000 0.685 107 G HA3 0.207 4.167 3.960 -0.000 0.000 0.685 107 G C 0.474 175.427 174.900 0.088 0.000 0.995 107 G CA -0.330 44.846 45.100 0.128 0.000 0.849 107 G HN 1.257 nan 8.290 nan 0.000 0.537 108 A N 2.478 125.356 122.820 0.096 0.000 1.835 108 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 108 A C 1.929 179.663 177.584 0.251 0.000 1.199 108 A CA 2.750 54.846 52.037 0.098 0.000 0.615 108 A CB -0.603 18.447 19.000 0.083 0.000 0.838 108 A HN 2.484 nan 8.150 nan 0.000 0.444 109 T N -4.760 109.956 114.554 0.271 0.000 2.940 109 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 109 T C 0.719 175.534 174.700 0.192 0.000 1.045 109 T CA -0.610 61.665 62.100 0.292 0.000 1.018 109 T CB 1.529 70.465 68.868 0.114 0.000 1.151 109 T HN 0.307 nan 8.240 nan 0.000 0.529 110 R N 0.454 120.864 120.500 -0.151 0.000 2.083 110 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 110 R C 2.673 178.978 176.300 0.009 0.000 1.137 110 R CA 1.522 57.554 56.100 -0.114 0.000 0.951 110 R CB -1.060 29.057 30.300 -0.304 0.000 0.851 110 R HN 0.822 nan 8.270 nan 0.000 0.434 111 A N 1.245 124.062 122.820 -0.004 0.000 1.978 111 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 111 A C 2.054 179.673 177.584 0.058 0.000 1.170 111 A CA 1.699 53.757 52.037 0.035 0.000 0.636 111 A CB -0.417 18.603 19.000 0.033 0.000 0.810 111 A HN 0.492 nan 8.150 nan 0.000 0.448 112 E N -0.182 120.060 120.200 0.070 0.000 2.107 112 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 112 E C 2.076 178.722 176.600 0.078 0.000 0.982 112 E CA 0.878 57.319 56.400 0.069 0.000 0.809 112 E CB -0.277 29.473 29.700 0.084 0.000 0.756 112 E HN 0.512 nan 8.360 nan 0.000 0.459 113 A N 2.122 125.011 122.820 0.116 0.000 1.940 113 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 113 A C 2.226 179.876 177.584 0.110 0.000 1.176 113 A CA 1.535 53.652 52.037 0.134 0.000 0.631 113 A CB -0.708 18.399 19.000 0.178 0.000 0.814 113 A HN 0.271 nan 8.150 nan 0.000 0.446 114 R N -0.273 120.287 120.500 0.100 0.000 2.136 114 R HA -0.311 4.029 4.340 -0.000 0.000 0.242 114 R C 2.397 178.760 176.300 0.105 0.000 1.131 114 R CA 2.510 58.673 56.100 0.106 0.000 0.937 114 R CB -0.605 29.754 30.300 0.099 0.000 0.863 114 R HN 0.710 nan 8.270 nan 0.000 0.435 115 Q N 0.262 120.099 119.800 0.062 0.000 2.112 115 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 115 Q C 2.372 178.358 176.000 -0.024 0.000 0.987 115 Q CA 2.008 57.801 55.803 -0.016 0.000 0.858 115 Q CB -0.135 28.498 28.738 -0.175 0.000 0.905 115 Q HN 0.500 nan 8.270 nan 0.000 0.420 116 L N -0.385 120.841 121.223 0.004 0.000 1.989 116 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 116 L C 2.416 179.337 176.870 0.084 0.000 1.071 116 L CA 1.345 56.203 54.840 0.030 0.000 0.749 116 L CB -0.666 41.427 42.059 0.057 0.000 0.890 116 L HN 0.206 nan 8.230 nan 0.000 0.431 117 V N -1.045 118.931 119.914 0.103 0.000 2.237 117 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 117 V C 2.665 178.827 176.094 0.114 0.000 1.046 117 V CA 2.032 64.391 62.300 0.099 0.000 1.007 117 V CB -1.024 30.865 31.823 0.111 0.000 0.638 117 V HN 0.527 nan 8.190 nan 0.000 0.445 118 S N 0.306 116.101 115.700 0.158 0.000 2.381 118 S HA -0.309 4.161 4.470 -0.000 0.000 0.230 118 S C 1.650 176.344 174.600 0.156 0.000 1.052 118 S CA 2.204 60.506 58.200 0.171 0.000 1.068 118 S CB -0.653 62.691 63.200 0.241 0.000 0.918 118 S HN 0.778 nan 8.310 nan 0.000 0.448 119 H N 1.745 120.829 119.070 0.023 0.000 2.787 119 H HA 0.338 4.894 4.556 -0.000 0.000 0.302 119 H C 0.776 176.106 175.328 0.003 0.000 1.098 119 H CA 0.361 56.417 56.048 0.013 0.000 1.192 119 H CB -0.625 29.145 29.762 0.014 0.000 1.316 119 H HN 0.491 nan 8.280 nan 0.000 0.590 120 K N -1.257 119.192 120.400 0.082 0.000 2.971 120 K HA -0.294 4.026 4.320 -0.000 0.000 0.265 120 K C 1.204 177.821 176.600 0.028 0.000 1.052 120 K CA 0.542 56.848 56.287 0.033 0.000 0.780 120 K CB -1.316 31.190 32.500 0.009 0.000 1.214 120 K HN 0.493 nan 8.250 nan 0.000 0.478 121 A N 0.225 123.075 122.820 0.050 0.000 2.167 121 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 121 A C 0.863 178.433 177.584 -0.023 0.000 1.151 121 A CA 0.520 52.565 52.037 0.014 0.000 0.735 121 A CB 0.062 19.073 19.000 0.018 0.000 0.802 121 A HN 0.248 nan 8.150 nan 0.000 0.467 122 I N -1.187 119.377 120.570 -0.009 0.000 2.822 122 I HA 0.612 4.782 4.170 -0.000 0.000 0.312 122 I C -0.039 176.054 176.117 -0.039 0.000 1.011 122 I CA -0.712 60.574 61.300 -0.023 0.000 1.105 122 I CB 1.294 39.309 38.000 0.025 0.000 1.291 122 I HN 0.378 nan 8.210 nan 0.000 0.474 123 M N 2.940 122.515 119.600 -0.041 0.000 2.413 123 M HA 0.556 5.036 4.480 -0.000 0.000 0.287 123 M C -2.325 173.953 176.300 -0.036 0.000 1.186 123 M CA -0.524 54.744 55.300 -0.054 0.000 0.927 123 M CB 2.343 34.916 32.600 -0.045 0.000 1.715 123 M HN 0.212 nan 8.290 nan 0.000 0.478 124 V N 4.432 124.307 119.914 -0.065 0.000 2.407 124 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 124 V C -0.551 175.546 176.094 0.005 0.000 1.018 124 V CA -0.473 61.816 62.300 -0.019 0.000 0.842 124 V CB 1.246 33.036 31.823 -0.055 0.000 0.996 124 V HN 1.099 nan 8.190 nan 0.000 0.426 125 N N 4.050 122.770 118.700 0.035 0.000 2.641 125 N HA -0.162 4.578 4.740 -0.000 0.000 0.267 125 N C 1.051 176.572 175.510 0.018 0.000 1.087 125 N CA 1.236 54.308 53.050 0.037 0.000 0.731 125 N CB -0.835 37.684 38.487 0.053 0.000 0.886 125 N HN 1.472 nan 8.380 nan 0.000 0.547 126 G N -0.703 108.102 108.800 0.009 0.000 2.296 126 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.282 126 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.282 126 G C 0.088 174.984 174.900 -0.007 0.000 1.014 126 G CA 0.975 46.075 45.100 0.001 0.000 0.812 126 G HN 0.614 nan 8.290 nan 0.000 0.508 127 R N -1.140 119.349 120.500 -0.018 0.000 2.510 127 R HA 0.547 4.886 4.340 -0.000 0.000 0.294 127 R C -0.042 176.220 176.300 -0.062 0.000 1.056 127 R CA -0.483 55.597 56.100 -0.033 0.000 0.918 127 R CB 1.870 32.153 30.300 -0.028 0.000 1.187 127 R HN 0.433 nan 8.270 nan 0.000 0.437 128 V N 4.628 124.509 119.914 -0.054 0.000 2.740 128 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 128 V C -0.687 175.348 176.094 -0.097 0.000 1.054 128 V CA 0.222 62.484 62.300 -0.064 0.000 1.106 128 V CB 1.110 32.909 31.823 -0.040 0.000 0.957 128 V HN 0.486 nan 8.190 nan 0.000 0.486 129 V N 6.590 126.432 119.914 -0.120 0.000 2.733 129 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 129 V C -0.287 175.759 176.094 -0.080 0.000 1.084 129 V CA -0.590 61.611 62.300 -0.164 0.000 0.905 129 V CB 2.120 33.697 31.823 -0.409 0.000 1.010 129 V HN 0.965 nan 8.190 nan 0.000 0.424 130 N N 3.828 122.508 118.700 -0.033 0.000 2.553 130 N HA 0.299 5.038 4.740 -0.000 0.000 0.298 130 N C -0.811 174.729 175.510 0.049 0.000 1.596 130 N CA -0.158 52.903 53.050 0.019 0.000 0.910 130 N CB 0.831 39.329 38.487 0.019 0.000 1.336 130 N HN 0.625 nan 8.380 nan 0.000 0.497 131 I N 0.897 121.505 120.570 0.064 0.000 2.464 131 I HA 0.317 4.487 4.170 -0.000 0.000 0.277 131 I C 1.291 177.513 176.117 0.175 0.000 1.040 131 I CA -0.727 60.647 61.300 0.124 0.000 1.153 131 I CB 1.620 39.717 38.000 0.161 0.000 1.274 131 I HN 0.038 nan 8.210 nan 0.000 0.469 132 A N 4.017 126.931 122.820 0.157 0.000 1.927 132 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 132 A C 2.322 180.034 177.584 0.214 0.000 1.185 132 A CA 2.593 54.736 52.037 0.177 0.000 0.639 132 A CB -0.575 18.520 19.000 0.159 0.000 0.820 132 A HN 0.756 nan 8.150 nan 0.000 0.451 133 S N -1.986 113.838 115.700 0.206 0.000 2.507 133 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 133 S C 0.684 175.409 174.600 0.209 0.000 0.988 133 S CA 0.318 58.651 58.200 0.222 0.000 0.944 133 S CB -0.790 62.519 63.200 0.182 0.000 0.762 133 S HN 0.539 nan 8.310 nan 0.000 0.526 134 Y N 2.857 123.214 120.300 0.094 0.000 2.904 134 Y HA 0.166 4.716 4.550 -0.000 0.000 0.336 134 Y C 0.427 176.358 175.900 0.051 0.000 1.263 134 Y CA 0.023 58.162 58.100 0.066 0.000 1.547 134 Y CB 0.264 38.757 38.460 0.055 0.000 1.272 134 Y HN 0.156 nan 8.280 nan 0.000 0.596 135 Q N 4.139 123.542 119.800 -0.662 0.000 2.278 135 Q HA 0.432 4.771 4.340 -0.000 0.000 0.257 135 Q C -1.400 174.227 176.000 -0.621 0.000 0.928 135 Q CA -0.517 55.005 55.803 -0.469 0.000 0.932 135 Q CB 1.297 29.834 28.738 -0.336 0.000 1.221 135 Q HN 0.603 nan 8.270 nan 0.000 0.434 136 V N 4.263 124.009 119.914 -0.281 0.000 2.339 136 V HA 0.258 4.378 4.120 -0.000 0.000 0.261 136 V C -0.178 175.660 176.094 -0.427 0.000 1.058 136 V CA -0.444 61.742 62.300 -0.191 0.000 0.897 136 V CB 0.375 32.137 31.823 -0.101 0.000 1.052 136 V HN 0.919 nan 8.190 nan 0.000 0.480 137 S N 7.983 123.534 115.700 -0.249 0.000 2.589 137 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 137 S C -2.122 172.395 174.600 -0.139 0.000 1.342 137 S CA -0.898 57.183 58.200 -0.198 0.000 1.005 137 S CB 0.144 63.300 63.200 -0.073 0.000 0.909 137 S HN 0.631 nan 8.310 nan 0.000 0.555 138 P HA 0.127 nan 4.420 nan 0.000 0.270 138 P C -0.047 177.410 177.300 0.263 0.000 1.223 138 P CA -0.035 63.298 63.100 0.387 0.000 0.785 138 P CB 0.183 32.077 31.700 0.323 0.000 0.923 139 N N -2.149 116.732 118.700 0.302 0.000 2.946 139 N HA -0.145 4.595 4.740 -0.000 0.000 0.228 139 N C -0.129 175.487 175.510 0.176 0.000 0.873 139 N CA 1.301 54.465 53.050 0.189 0.000 1.029 139 N CB -1.830 36.733 38.487 0.127 0.000 1.047 139 N HN 0.545 nan 8.380 nan 0.000 0.612 140 D N 1.340 121.859 120.400 0.199 0.000 2.443 140 D HA 0.196 4.836 4.640 -0.000 0.000 0.239 140 D C 0.711 177.116 176.300 0.176 0.000 1.136 140 D CA 0.127 54.225 54.000 0.162 0.000 0.879 140 D CB 1.152 42.040 40.800 0.146 0.000 1.195 140 D HN 0.137 nan 8.370 nan 0.000 0.443 141 V N 0.279 120.273 119.914 0.134 0.000 2.383 141 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 141 V C 0.081 176.253 176.094 0.129 0.000 1.036 141 V CA -0.818 61.557 62.300 0.125 0.000 0.889 141 V CB 1.373 33.250 31.823 0.089 0.000 0.985 141 V HN 0.154 nan 8.190 nan 0.000 0.459 142 V N 5.162 125.175 119.914 0.165 0.000 2.384 142 V HA 0.780 4.899 4.120 -0.000 0.000 0.287 142 V C 0.461 176.689 176.094 0.224 0.000 1.020 142 V CA 0.457 62.872 62.300 0.191 0.000 0.850 142 V CB 0.923 32.895 31.823 0.248 0.000 0.987 142 V HN 1.272 nan 8.190 nan 0.000 0.436 143 S N 5.730 121.495 115.700 0.109 0.000 2.911 143 S HA 0.815 5.285 4.470 -0.000 0.000 0.319 143 S C -0.804 173.676 174.600 -0.200 0.000 1.154 143 S CA -0.867 57.316 58.200 -0.028 0.000 0.857 143 S CB 1.788 64.971 63.200 -0.029 0.000 1.279 143 S HN 0.394 nan 8.310 nan 0.000 0.593 144 I N 0.397 120.777 120.570 -0.317 0.000 2.957 144 I HA 0.525 4.695 4.170 -0.000 0.000 0.310 144 I C -0.251 175.767 176.117 -0.166 0.000 1.063 144 I CA -1.258 59.863 61.300 -0.299 0.000 1.033 144 I CB 1.717 39.441 38.000 -0.460 0.000 1.230 144 I HN 0.460 nan 8.210 nan 0.000 0.447 145 R N 2.579 123.007 120.500 -0.120 0.000 2.210 145 R HA 0.122 4.462 4.340 -0.000 0.000 0.338 145 R C 0.615 176.871 176.300 -0.073 0.000 1.062 145 R CA -0.322 55.732 56.100 -0.076 0.000 0.902 145 R CB 0.687 30.957 30.300 -0.049 0.000 1.050 145 R HN 0.613 nan 8.270 nan 0.000 0.461 146 E N 3.999 124.160 120.200 -0.065 0.000 2.170 146 E HA -0.391 3.959 4.350 -0.000 0.000 0.229 146 E C 1.388 177.961 176.600 -0.045 0.000 1.074 146 E CA 2.494 58.861 56.400 -0.054 0.000 0.930 146 E CB -0.549 29.128 29.700 -0.039 0.000 0.806 146 E HN 0.684 nan 8.360 nan 0.000 0.478 147 K N 0.784 121.164 120.400 -0.033 0.000 2.107 147 K HA -0.169 4.151 4.320 -0.000 0.000 0.211 147 K C 2.205 178.790 176.600 -0.026 0.000 1.049 147 K CA 1.985 58.258 56.287 -0.024 0.000 0.927 147 K CB -0.448 32.043 32.500 -0.016 0.000 0.714 147 K HN 0.246 nan 8.250 nan 0.000 0.452 148 A N 1.850 124.649 122.820 -0.035 0.000 2.044 148 A HA -0.010 4.310 4.320 -0.000 0.000 0.213 148 A C 1.972 179.520 177.584 -0.060 0.000 1.169 148 A CA 0.718 52.732 52.037 -0.038 0.000 0.724 148 A CB -0.280 18.700 19.000 -0.034 0.000 0.840 148 A HN 0.506 nan 8.150 nan 0.000 0.463 149 K N -0.056 120.294 120.400 -0.083 0.000 2.442 149 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 149 K C 1.484 178.043 176.600 -0.069 0.000 1.044 149 K CA 1.671 57.893 56.287 -0.109 0.000 0.948 149 K CB -0.071 32.350 32.500 -0.132 0.000 0.762 149 K HN 0.144 nan 8.250 nan 0.000 0.472 150 K N 1.416 121.788 120.400 -0.048 0.000 2.365 150 K HA 0.038 4.357 4.320 -0.000 0.000 0.197 150 K C -0.033 176.553 176.600 -0.024 0.000 1.042 150 K CA 0.419 56.687 56.287 -0.032 0.000 0.987 150 K CB 0.100 32.585 32.500 -0.024 0.000 0.779 150 K HN 0.327 nan 8.250 nan 0.000 0.484 151 Q N 0.075 119.858 119.800 -0.027 0.000 2.414 151 Q HA -0.059 4.281 4.340 -0.000 0.000 0.288 151 Q C 0.923 176.915 176.000 -0.013 0.000 1.086 151 Q CA 0.657 56.448 55.803 -0.019 0.000 0.943 151 Q CB 0.692 29.416 28.738 -0.022 0.000 1.282 151 Q HN 0.349 nan 8.270 nan 0.000 0.438 152 S N 1.607 117.302 115.700 -0.008 0.000 2.522 152 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 152 S C 1.384 175.986 174.600 0.002 0.000 0.986 152 S CA 0.626 58.824 58.200 -0.003 0.000 0.929 152 S CB -0.056 63.143 63.200 -0.002 0.000 0.769 152 S HN 0.643 nan 8.310 nan 0.000 0.529 153 R N 2.187 122.689 120.500 0.002 0.000 2.056 153 R HA 0.051 4.391 4.340 -0.000 0.000 0.227 153 R C 2.302 178.617 176.300 0.025 0.000 1.149 153 R CA 1.260 57.367 56.100 0.012 0.000 0.937 153 R CB -1.767 28.539 30.300 0.009 0.000 0.835 153 R HN 0.345 nan 8.270 nan 0.000 0.430 154 V N 1.498 121.427 119.914 0.025 0.000 2.357 154 V HA -0.367 3.753 4.120 -0.000 0.000 0.257 154 V C 2.371 178.503 176.094 0.064 0.000 1.082 154 V CA 2.435 64.766 62.300 0.052 0.000 1.078 154 V CB -1.020 30.796 31.823 -0.012 0.000 0.663 154 V HN 0.583 nan 8.190 nan 0.000 0.455 155 K N 1.922 122.339 120.400 0.030 0.000 2.098 155 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 155 K C 2.269 178.880 176.600 0.017 0.000 1.051 155 K CA 1.368 57.670 56.287 0.024 0.000 0.957 155 K CB -0.645 31.860 32.500 0.009 0.000 0.738 155 K HN 0.474 nan 8.250 nan 0.000 0.447 156 A N 1.709 124.537 122.820 0.014 0.000 2.070 156 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 156 A C 2.392 179.979 177.584 0.005 0.000 1.159 156 A CA 1.517 53.559 52.037 0.008 0.000 0.656 156 A CB -0.574 18.431 19.000 0.009 0.000 0.800 156 A HN 0.507 nan 8.150 nan 0.000 0.453 157 A N 0.025 122.854 122.820 0.014 0.000 1.854 157 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 157 A C 2.006 179.566 177.584 -0.039 0.000 1.192 157 A CA 1.311 53.348 52.037 -0.001 0.000 0.611 157 A CB -0.644 18.373 19.000 0.029 0.000 0.832 157 A HN 0.447 nan 8.150 nan 0.000 0.442 158 L N -0.120 121.092 121.223 -0.017 0.000 2.261 158 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 158 L C 2.386 179.224 176.870 -0.054 0.000 1.114 158 L CA 1.174 55.986 54.840 -0.046 0.000 0.777 158 L CB -0.610 41.451 42.059 0.004 0.000 0.910 158 L HN 0.479 nan 8.230 nan 0.000 0.440 159 E N 0.458 120.637 120.200 -0.035 0.000 2.049 159 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 159 E C 1.952 178.524 176.600 -0.048 0.000 1.007 159 E CA 1.585 57.965 56.400 -0.033 0.000 0.809 159 E CB -0.142 29.547 29.700 -0.019 0.000 0.749 159 E HN 0.466 nan 8.360 nan 0.000 0.450 160 L N -1.726 119.462 121.223 -0.057 0.000 2.509 160 L HA 0.295 4.635 4.340 -0.000 0.000 0.222 160 L C 2.188 178.990 176.870 -0.112 0.000 1.123 160 L CA 0.985 55.784 54.840 -0.068 0.000 0.856 160 L CB -1.432 40.597 42.059 -0.050 0.000 0.985 160 L HN -0.083 nan 8.230 nan 0.000 0.456 161 A N 1.233 123.967 122.820 -0.144 0.000 1.917 161 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 161 A C 2.339 179.823 177.584 -0.165 0.000 1.182 161 A CA 1.978 53.893 52.037 -0.203 0.000 0.633 161 A CB -0.595 18.273 19.000 -0.221 0.000 0.819 161 A HN 0.592 nan 8.150 nan 0.000 0.448 162 E N -0.257 119.870 120.200 -0.120 0.000 2.208 162 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 162 E C 0.928 177.476 176.600 -0.087 0.000 0.988 162 E CA 0.531 56.871 56.400 -0.099 0.000 0.828 162 E CB -0.072 29.584 29.700 -0.073 0.000 0.763 162 E HN 0.720 nan 8.360 nan 0.000 0.478 163 Q N 0.990 120.741 119.800 -0.081 0.000 2.414 163 Q HA 0.096 4.436 4.340 -0.000 0.000 0.286 163 Q C -0.423 175.531 176.000 -0.076 0.000 0.941 163 Q CA -0.006 55.758 55.803 -0.065 0.000 0.951 163 Q CB 0.030 28.740 28.738 -0.047 0.000 1.188 163 Q HN 0.188 nan 8.270 nan 0.000 0.418 164 R N -2.412 118.028 120.500 -0.100 0.000 2.774 164 R HA 0.315 4.655 4.340 -0.000 0.000 0.279 164 R C -1.364 174.859 176.300 -0.128 0.000 1.022 164 R CA -0.977 55.054 56.100 -0.116 0.000 0.855 164 R CB 0.608 30.813 30.300 -0.158 0.000 1.279 164 R HN -0.156 nan 8.270 nan 0.000 0.485 165 E N 1.692 121.815 120.200 -0.127 0.000 2.392 165 E HA 0.156 4.506 4.350 -0.000 0.000 0.264 165 E C -0.908 175.587 176.600 -0.175 0.000 1.024 165 E CA 0.021 56.347 56.400 -0.123 0.000 0.903 165 E CB 0.775 30.421 29.700 -0.089 0.000 0.963 165 E HN 0.367 nan 8.360 nan 0.000 0.432 166 K N 4.500 124.792 120.400 -0.180 0.000 2.118 166 K HA 0.345 4.664 4.320 -0.000 0.000 0.267 166 K C -2.217 174.189 176.600 -0.324 0.000 0.991 166 K CA -1.991 54.148 56.287 -0.246 0.000 0.916 166 K CB 1.151 33.527 32.500 -0.207 0.000 1.041 166 K HN 0.483 nan 8.250 nan 0.000 0.455 167 P HA 0.053 nan 4.420 nan 0.000 0.279 167 P C 0.230 177.121 177.300 -0.682 0.000 1.318 167 P CA -0.112 62.426 63.100 -0.936 0.000 0.819 167 P CB -0.007 30.855 31.700 -1.395 0.000 0.927 168 T N -1.281 113.058 114.554 -0.358 0.000 3.308 168 T HA -0.026 4.324 4.350 -0.000 0.000 0.255 168 T C 0.604 175.271 174.700 -0.056 0.000 1.162 168 T CA -0.090 61.919 62.100 -0.152 0.000 1.031 168 T CB -0.907 67.946 68.868 -0.026 0.000 0.973 168 T HN 0.597 nan 8.240 nan 0.000 0.544 169 W N 1.683 122.902 121.300 -0.135 0.000 2.846 169 W HA 0.660 5.320 4.660 -0.000 0.000 0.391 169 W C -0.755 175.583 176.519 -0.300 0.000 1.011 169 W CA -1.581 55.641 57.345 -0.205 0.000 1.832 169 W CB -0.218 29.108 29.460 -0.223 0.000 1.151 169 W HN 0.194 nan 8.180 nan 0.000 0.582 170 L N -1.553 119.417 121.223 -0.421 0.000 2.591 170 L HA 0.606 4.945 4.340 -0.000 0.000 0.257 170 L C -0.874 175.843 176.870 -0.255 0.000 0.935 170 L CA -1.576 53.067 54.840 -0.327 0.000 0.873 170 L CB 1.285 43.113 42.059 -0.385 0.000 1.397 170 L HN -0.034 nan 8.230 nan 0.000 0.414 171 E N 1.553 121.669 120.200 -0.139 0.000 2.242 171 E HA 0.761 5.111 4.350 -0.000 0.000 0.275 171 E C -1.203 175.346 176.600 -0.085 0.000 1.002 171 E CA -1.125 55.211 56.400 -0.106 0.000 0.841 171 E CB 2.988 32.654 29.700 -0.056 0.000 1.109 171 E HN 0.562 nan 8.360 nan 0.000 0.394 172 V N 2.013 121.874 119.914 -0.089 0.000 2.851 172 V HA 0.208 4.328 4.120 -0.000 0.000 0.307 172 V C -1.798 174.276 176.094 -0.034 0.000 1.129 172 V CA -0.694 61.568 62.300 -0.063 0.000 0.932 172 V CB 2.097 33.832 31.823 -0.146 0.000 1.024 172 V HN 0.798 nan 8.190 nan 0.000 0.426 173 D N 5.580 125.992 120.400 0.020 0.000 2.427 173 D HA 0.457 5.097 4.640 -0.000 0.000 0.226 173 D C 0.871 177.207 176.300 0.061 0.000 1.076 173 D CA 0.276 54.291 54.000 0.026 0.000 0.849 173 D CB 2.109 42.927 40.800 0.030 0.000 1.052 173 D HN 0.788 nan 8.370 nan 0.000 0.515 174 A N 3.842 126.683 122.820 0.035 0.000 1.978 174 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 174 A C 1.873 179.492 177.584 0.059 0.000 1.170 174 A CA 1.804 53.876 52.037 0.058 0.000 0.636 174 A CB -0.681 18.327 19.000 0.013 0.000 0.810 174 A HN 0.658 nan 8.150 nan 0.000 0.448 175 G N 0.300 109.120 108.800 0.033 0.000 2.877 175 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.211 175 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.211 175 G C 0.996 175.908 174.900 0.019 0.000 1.367 175 G CA 1.121 46.233 45.100 0.020 0.000 0.807 175 G HN 0.530 nan 8.290 nan 0.000 0.666 176 K N 1.109 121.520 120.400 0.017 0.000 2.790 176 K HA 0.300 4.620 4.320 -0.000 0.000 0.229 176 K C 0.541 177.138 176.600 -0.005 0.000 1.040 176 K CA -0.122 56.165 56.287 0.000 0.000 1.211 176 K CB -0.178 32.322 32.500 -0.001 0.000 1.002 176 K HN 0.233 nan 8.250 nan 0.000 0.479 177 M N -0.101 119.518 119.600 0.032 0.000 2.253 177 M HA -0.248 4.232 4.480 -0.000 0.000 0.199 177 M C -0.448 175.929 176.300 0.130 0.000 0.342 177 M CA 0.924 56.255 55.300 0.052 0.000 0.417 177 M CB -2.174 30.240 32.600 -0.311 0.000 1.338 177 M HN 0.267 nan 8.290 nan 0.000 0.920 178 E N 0.831 121.137 120.200 0.176 0.000 3.638 178 E HA 0.793 5.142 4.350 -0.000 0.000 0.289 178 E C 1.066 177.821 176.600 0.258 0.000 1.464 178 E CA 0.733 57.232 56.400 0.165 0.000 1.396 178 E CB 0.658 30.411 29.700 0.089 0.000 1.303 178 E HN 0.593 nan 8.360 nan 0.000 0.785 179 G N -0.411 108.484 108.800 0.157 0.000 2.238 179 G HA2 0.292 4.252 3.960 -0.000 0.000 0.276 179 G HA3 0.292 4.252 3.960 -0.000 0.000 0.276 179 G C -1.241 173.733 174.900 0.122 0.000 1.744 179 G CA -0.629 44.546 45.100 0.125 0.000 0.912 179 G HN 0.348 nan 8.290 nan 0.000 0.744 180 T N 0.762 115.373 114.554 0.095 0.000 2.921 180 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 180 T C -0.755 174.043 174.700 0.163 0.000 1.013 180 T CA -0.549 61.629 62.100 0.131 0.000 0.990 180 T CB 1.867 70.787 68.868 0.087 0.000 1.023 180 T HN 0.678 nan 8.240 nan 0.000 0.447 181 F N 4.051 124.058 119.950 0.096 0.000 2.661 181 F HA 0.274 4.801 4.527 -0.000 0.000 0.356 181 F C 1.753 177.629 175.800 0.127 0.000 1.244 181 F CA -0.717 57.366 58.000 0.138 0.000 1.290 181 F CB -0.072 39.019 39.000 0.152 0.000 1.677 181 F HN 0.681 nan 8.300 nan 0.000 0.649 182 K N 2.549 122.923 120.400 -0.043 0.000 2.066 182 K HA -0.262 4.058 4.320 -0.000 0.000 0.221 182 K C -0.044 176.542 176.600 -0.023 0.000 1.056 182 K CA 2.197 58.466 56.287 -0.030 0.000 0.950 182 K CB 0.183 32.645 32.500 -0.063 0.000 0.726 182 K HN 0.659 nan 8.250 nan 0.000 0.456 183 R N -1.386 119.009 120.500 -0.174 0.000 2.753 183 R HA 0.302 4.642 4.340 -0.000 0.000 0.272 183 R C -1.533 174.634 176.300 -0.221 0.000 1.034 183 R CA -1.093 54.963 56.100 -0.073 0.000 0.869 183 R CB 0.336 30.637 30.300 0.001 0.000 1.264 183 R HN -0.219 nan 8.270 nan 0.000 0.481 184 K N 2.306 122.738 120.400 0.053 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 -0.201 0.000 0.984 184 K CA -0.693 55.625 56.287 0.053 0.000 1.064 184 K CB 0.089 32.641 32.500 0.086 0.000 0.866 184 K HN 0.579 nan 8.250 nan 0.000 0.492 185 P HA 0.045 nan 4.420 nan 0.000 0.276 185 P C -0.107 176.986 177.300 -0.345 0.000 1.253 185 P CA -0.133 62.523 63.100 -0.740 0.000 0.766 185 P CB 0.739 31.421 31.700 -1.697 0.000 0.845 186 E N 3.372 123.470 120.200 -0.169 0.000 2.373 186 E HA -0.011 4.339 4.350 -0.000 0.000 0.267 186 E C 1.258 177.806 176.600 -0.085 0.000 1.032 186 E CA -0.301 56.046 56.400 -0.089 0.000 0.889 186 E CB 0.757 30.441 29.700 -0.027 0.000 0.984 186 E HN 0.208 nan 8.360 nan 0.000 0.425 187 R N 2.630 123.092 120.500 -0.064 0.000 2.204 187 R HA -0.185 4.155 4.340 -0.000 0.000 0.253 187 R C 1.609 177.901 176.300 -0.014 0.000 1.172 187 R CA 2.173 58.247 56.100 -0.042 0.000 0.994 187 R CB -0.435 29.850 30.300 -0.025 0.000 0.874 187 R HN 0.416 nan 8.270 nan 0.000 0.462 188 S N 0.661 116.360 115.700 -0.003 0.000 2.380 188 S HA -0.158 4.312 4.470 -0.000 0.000 0.213 188 S C 1.209 175.837 174.600 0.047 0.000 1.037 188 S CA 1.534 59.746 58.200 0.020 0.000 1.034 188 S CB -0.605 62.608 63.200 0.021 0.000 1.022 188 S HN 0.710 nan 8.310 nan 0.000 0.418 189 D N 0.955 121.399 120.400 0.073 0.000 2.389 189 D HA -0.061 4.579 4.640 -0.000 0.000 0.221 189 D C 1.263 177.682 176.300 0.199 0.000 0.974 189 D CA 0.487 54.574 54.000 0.145 0.000 0.923 189 D CB -0.183 40.744 40.800 0.213 0.000 0.892 189 D HN 0.293 nan 8.370 nan 0.000 0.518 190 L N 0.059 121.329 121.223 0.079 0.000 2.701 190 L HA 0.165 4.504 4.340 -0.000 0.000 0.238 190 L C 0.840 177.749 176.870 0.066 0.000 1.106 190 L CA -0.120 54.744 54.840 0.041 0.000 0.898 190 L CB 0.110 42.060 42.059 -0.181 0.000 1.188 190 L HN 0.106 nan 8.230 nan 0.000 0.508 191 S N 0.410 116.144 115.700 0.056 0.000 2.658 191 S HA 0.529 4.999 4.470 -0.000 0.000 0.249 191 S C 0.223 174.870 174.600 0.079 0.000 1.363 191 S CA 0.057 58.290 58.200 0.055 0.000 0.964 191 S CB 1.251 64.475 63.200 0.039 0.000 0.973 191 S HN 0.439 nan 8.310 nan 0.000 0.588 192 A N -0.583 122.278 122.820 0.068 0.000 2.590 192 A HA 0.358 4.678 4.320 -0.000 0.000 0.286 192 A C -0.447 177.172 177.584 0.058 0.000 1.022 192 A CA -0.079 52.004 52.037 0.077 0.000 0.558 192 A CB -0.778 18.288 19.000 0.109 0.000 1.544 192 A HN 0.668 nan 8.150 nan 0.000 0.697 193 D N 0.538 120.972 120.400 0.057 0.000 2.371 193 D HA 0.051 4.691 4.640 -0.000 0.000 0.234 193 D C 0.486 176.810 176.300 0.040 0.000 1.049 193 D CA 0.814 54.838 54.000 0.040 0.000 0.907 193 D CB -0.009 40.810 40.800 0.030 0.000 0.891 193 D HN 0.463 nan 8.370 nan 0.000 0.531 194 I N 2.061 122.662 120.570 0.052 0.000 2.301 194 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 194 I C -0.982 175.175 176.117 0.067 0.000 1.046 194 I CA -0.724 60.609 61.300 0.054 0.000 1.282 194 I CB 0.301 38.341 38.000 0.066 0.000 1.409 194 I HN -0.234 nan 8.210 nan 0.000 0.484 195 N N 6.525 125.279 118.700 0.090 0.000 2.699 195 N HA 0.091 4.831 4.740 -0.000 0.000 0.232 195 N C 0.788 176.429 175.510 0.219 0.000 1.027 195 N CA -0.768 52.376 53.050 0.157 0.000 0.920 195 N CB 1.004 39.614 38.487 0.205 0.000 1.148 195 N HN 0.581 nan 8.380 nan 0.000 0.509 196 E N 2.454 122.749 120.200 0.158 0.000 2.171 196 E HA -0.374 3.976 4.350 -0.000 0.000 0.197 196 E C 1.289 177.979 176.600 0.150 0.000 0.997 196 E CA 1.565 58.047 56.400 0.138 0.000 0.810 196 E CB -0.768 29.007 29.700 0.124 0.000 0.738 196 E HN 0.819 nan 8.360 nan 0.000 0.467 197 H N 1.909 121.001 119.070 0.037 0.000 2.394 197 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 197 H C 2.226 177.565 175.328 0.019 0.000 1.113 197 H CA 1.616 57.687 56.048 0.038 0.000 1.277 197 H CB -0.947 28.832 29.762 0.029 0.000 1.370 197 H HN 0.228 nan 8.280 nan 0.000 0.506 198 L N 0.573 121.396 121.223 -0.666 0.000 2.127 198 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 198 L C 2.872 179.567 176.870 -0.292 0.000 1.089 198 L CA 1.637 56.132 54.840 -0.575 0.000 0.757 198 L CB -0.397 41.453 42.059 -0.349 0.000 0.899 198 L HN 0.377 nan 8.230 nan 0.000 0.434 199 I N -1.999 118.459 120.570 -0.187 0.000 2.333 199 I HA -0.110 4.059 4.170 -0.000 0.000 0.246 199 I C 2.372 178.340 176.117 -0.248 0.000 1.106 199 I CA 1.316 62.481 61.300 -0.225 0.000 1.411 199 I CB -0.907 37.042 38.000 -0.085 0.000 1.082 199 I HN -0.003 nan 8.210 nan 0.000 0.420 200 V N -0.182 119.699 119.914 -0.054 0.000 2.688 200 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 200 V C 2.047 178.155 176.094 0.024 0.000 1.084 200 V CA 2.128 64.486 62.300 0.097 0.000 1.103 200 V CB -1.233 30.746 31.823 0.260 0.000 0.688 200 V HN 0.642 nan 8.190 nan 0.000 0.480 201 E N 0.487 120.648 120.200 -0.065 0.000 2.075 201 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 201 E C 2.044 178.603 176.600 -0.067 0.000 0.969 201 E CA 1.027 57.399 56.400 -0.048 0.000 0.815 201 E CB -0.281 29.366 29.700 -0.089 0.000 0.776 201 E HN 0.545 nan 8.360 nan 0.000 0.457 202 L N 0.482 121.610 121.223 -0.160 0.000 2.263 202 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 202 L C 1.028 177.830 176.870 -0.113 0.000 1.111 202 L CA 1.674 56.415 54.840 -0.166 0.000 0.773 202 L CB -0.399 41.467 42.059 -0.322 0.000 0.906 202 L HN 0.156 nan 8.230 nan 0.000 0.439 203 Y N -1.142 119.029 120.300 -0.214 0.000 2.801 203 Y HA 0.201 4.751 4.550 -0.000 0.000 0.340 203 Y C 1.110 176.929 175.900 -0.136 0.000 1.088 203 Y CA -0.370 57.546 58.100 -0.307 0.000 1.444 203 Y CB 0.157 38.074 38.460 -0.905 0.000 1.251 203 Y HN 0.166 nan 8.280 nan 0.000 0.522 204 S N -0.832 114.926 115.700 0.096 0.000 2.998 204 S HA 0.089 4.559 4.470 -0.000 0.000 0.256 204 S C 0.061 174.699 174.600 0.063 0.000 0.970 204 S CA -0.466 57.786 58.200 0.087 0.000 1.238 204 S CB 0.550 63.803 63.200 0.087 0.000 1.170 204 S HN 0.308 nan 8.310 nan 0.000 0.663 205 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 32.535 32.500 0.059 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543