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 3i1z_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 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.067 52.037 0.051 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 R N -0.315 120.230 120.500 0.075 0.000 2.679 2 R HA 0.314 4.654 4.340 -0.000 0.000 0.269 2 R C 0.825 177.202 176.300 0.128 0.000 1.076 2 R CA 0.066 56.230 56.100 0.106 0.000 1.160 2 R CB 0.207 30.563 30.300 0.092 0.000 1.054 2 R HN 0.673 nan 8.270 nan 0.000 0.507 3 Y N 2.062 122.383 120.300 0.036 0.000 2.089 3 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 3 Y C 0.709 176.625 175.900 0.026 0.000 1.139 3 Y CA 1.291 59.408 58.100 0.029 0.000 1.123 3 Y CB -0.097 38.381 38.460 0.029 0.000 0.980 3 Y HN 0.456 nan 8.280 nan 0.000 0.493 4 L N 0.249 121.380 121.223 -0.155 0.000 3.632 4 L HA -0.155 4.185 4.340 -0.000 0.000 0.510 4 L C 0.205 176.780 176.870 -0.492 0.000 1.299 4 L CA 1.186 55.889 54.840 -0.227 0.000 0.829 4 L CB -1.901 40.081 42.059 -0.127 0.000 1.559 4 L HN 0.608 nan 8.230 nan 0.000 0.857 5 G N -1.339 107.027 108.800 -0.722 0.000 3.021 5 G HA2 0.807 4.767 3.960 -0.000 0.000 0.290 5 G HA3 0.807 4.767 3.960 -0.000 0.000 0.290 5 G C -2.764 172.086 174.900 -0.082 0.000 1.291 5 G CA -0.674 44.063 45.100 -0.605 0.000 0.834 5 G HN 0.048 nan 8.290 nan 0.000 0.564 6 P HA 0.196 nan 4.420 nan 0.000 0.260 6 P C 0.753 178.175 177.300 0.204 0.000 1.651 6 P CA -0.323 62.846 63.100 0.115 0.000 1.139 6 P CB 0.485 32.237 31.700 0.087 0.000 1.756 7 K N 2.186 122.703 120.400 0.195 0.000 2.107 7 K HA -0.192 4.128 4.320 -0.000 0.000 0.211 7 K C 1.359 178.011 176.600 0.086 0.000 1.049 7 K CA 1.218 57.606 56.287 0.168 0.000 0.927 7 K CB -0.751 31.821 32.500 0.120 0.000 0.714 7 K HN 0.201 nan 8.250 nan 0.000 0.452 8 L N 1.703 122.964 121.223 0.063 0.000 2.027 8 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 8 L C 2.731 179.615 176.870 0.024 0.000 1.074 8 L CA 1.794 56.651 54.840 0.029 0.000 0.745 8 L CB -1.141 40.931 42.059 0.020 0.000 0.898 8 L HN 0.394 nan 8.230 nan 0.000 0.433 9 K N 0.277 120.703 120.400 0.044 0.000 2.059 9 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 9 K C 2.251 178.865 176.600 0.023 0.000 1.050 9 K CA 1.618 57.928 56.287 0.039 0.000 0.927 9 K CB -0.191 32.347 32.500 0.063 0.000 0.714 9 K HN 0.215 nan 8.250 nan 0.000 0.447 10 L N 0.420 121.657 121.223 0.022 0.000 1.994 10 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 10 L C 2.597 179.437 176.870 -0.050 0.000 1.071 10 L CA 1.689 56.503 54.840 -0.044 0.000 0.745 10 L CB -0.431 41.542 42.059 -0.143 0.000 0.892 10 L HN 0.320 nan 8.230 nan 0.000 0.431 11 S N -0.733 114.945 115.700 -0.037 0.000 2.399 11 S HA -0.188 4.281 4.470 -0.000 0.000 0.231 11 S C 2.024 176.602 174.600 -0.036 0.000 1.022 11 S CA 1.060 59.236 58.200 -0.041 0.000 0.983 11 S CB -0.126 63.048 63.200 -0.043 0.000 0.803 11 S HN 0.347 nan 8.310 nan 0.000 0.480 12 R N 0.250 120.735 120.500 -0.024 0.000 2.062 12 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 12 R C 2.591 178.880 176.300 -0.019 0.000 1.136 12 R CA 1.623 57.712 56.100 -0.020 0.000 0.948 12 R CB -0.384 29.910 30.300 -0.009 0.000 0.845 12 R HN 0.243 nan 8.270 nan 0.000 0.430 13 R N 1.434 121.923 120.500 -0.018 0.000 2.105 13 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 13 R C 1.718 178.001 176.300 -0.029 0.000 1.135 13 R CA 1.606 57.694 56.100 -0.018 0.000 0.967 13 R CB -0.226 30.064 30.300 -0.017 0.000 0.861 13 R HN 0.177 nan 8.270 nan 0.000 0.442 14 E N -0.817 119.361 120.200 -0.038 0.000 2.268 14 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 14 E C 1.267 177.848 176.600 -0.032 0.000 0.995 14 E CA 1.115 57.490 56.400 -0.041 0.000 0.836 14 E CB -0.155 29.518 29.700 -0.045 0.000 0.763 14 E HN 0.613 nan 8.360 nan 0.000 0.491 15 G N 0.756 109.539 108.800 -0.029 0.000 2.176 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 15 G C 0.332 175.216 174.900 -0.027 0.000 0.979 15 G CA 0.713 45.798 45.100 -0.025 0.000 0.641 15 G HN 0.259 nan 8.290 nan 0.000 0.530 16 T N 0.227 114.761 114.554 -0.033 0.000 2.993 16 T HA 0.471 4.821 4.350 -0.000 0.000 0.312 16 T C -0.817 173.839 174.700 -0.073 0.000 1.115 16 T CA -0.256 61.818 62.100 -0.043 0.000 1.027 16 T CB 2.301 71.161 68.868 -0.014 0.000 1.116 16 T HN 0.282 nan 8.240 nan 0.000 0.464 17 D N 1.433 121.751 120.400 -0.136 0.000 2.506 17 D HA 0.050 4.690 4.640 -0.000 0.000 0.234 17 D C 0.271 176.427 176.300 -0.240 0.000 1.143 17 D CA 0.126 53.995 54.000 -0.218 0.000 0.871 17 D CB 0.554 41.151 40.800 -0.339 0.000 1.190 17 D HN 0.461 nan 8.370 nan 0.000 0.459 18 L N 3.247 124.384 121.223 -0.143 0.000 3.168 18 L HA 0.275 4.615 4.340 -0.000 0.000 0.277 18 L C -0.069 176.959 176.870 0.263 0.000 1.245 18 L CA -0.561 54.330 54.840 0.084 0.000 1.035 18 L CB -0.262 41.824 42.059 0.045 0.000 1.399 18 L HN 0.414 nan 8.230 nan 0.000 0.580 19 F N -0.859 119.078 119.950 -0.021 0.000 2.983 19 F HA -0.270 4.257 4.527 -0.000 0.000 0.288 19 F C 0.928 176.726 175.800 -0.004 0.000 0.980 19 F CA 0.305 58.312 58.000 0.012 0.000 0.965 19 F CB -2.118 36.899 39.000 0.029 0.000 0.967 19 F HN 0.049 nan 8.300 nan 0.000 0.800 20 L N -0.556 120.726 121.223 0.099 0.000 2.356 20 L HA 0.064 4.404 4.340 -0.000 0.000 0.193 20 L C 2.495 179.415 176.870 0.084 0.000 1.087 20 L CA 0.603 55.489 54.840 0.077 0.000 0.817 20 L CB -0.457 41.630 42.059 0.047 0.000 1.035 20 L HN 0.181 nan 8.230 nan 0.000 0.482 21 K N 0.846 121.282 120.400 0.061 0.000 2.288 21 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 21 K C 1.511 178.155 176.600 0.073 0.000 1.048 21 K CA 0.893 57.215 56.287 0.058 0.000 0.956 21 K CB 0.079 32.599 32.500 0.034 0.000 0.746 21 K HN 0.202 nan 8.250 nan 0.000 0.461 22 S N -0.285 115.472 115.700 0.093 0.000 2.210 22 S HA -0.366 4.104 4.470 -0.000 0.000 0.532 22 S C 1.479 176.132 174.600 0.088 0.000 0.925 22 S CA 2.568 60.843 58.200 0.126 0.000 3.340 22 S CB -1.833 61.499 63.200 0.219 0.000 2.327 22 S HN 0.786 nan 8.310 nan 0.000 0.565 23 G N 1.108 109.963 108.800 0.091 0.000 2.700 23 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.350 23 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.350 23 G C 0.948 175.876 174.900 0.047 0.000 1.250 23 G CA 1.944 47.083 45.100 0.065 0.000 0.978 23 G HN 1.164 nan 8.290 nan 0.000 0.551 24 V N 1.888 121.823 119.914 0.036 0.000 2.227 24 V HA 0.156 4.276 4.120 -0.000 0.000 0.238 24 V C 1.442 177.550 176.094 0.025 0.000 1.039 24 V CA 2.946 65.261 62.300 0.025 0.000 0.990 24 V CB -0.762 31.073 31.823 0.020 0.000 0.635 24 V HN 1.062 nan 8.190 nan 0.000 0.453 25 R N -0.306 120.208 120.500 0.022 0.000 2.599 25 R HA 0.812 5.152 4.340 -0.000 0.000 0.295 25 R C -0.527 175.782 176.300 0.014 0.000 0.963 25 R CA 0.158 56.268 56.100 0.017 0.000 0.883 25 R CB 1.834 32.139 30.300 0.009 0.000 1.171 25 R HN 0.277 nan 8.270 nan 0.000 0.450 26 A N 2.452 125.276 122.820 0.008 0.000 3.251 26 A HA 0.631 4.951 4.320 -0.000 0.000 0.194 26 A C -0.336 177.217 177.584 -0.052 0.000 1.365 26 A CA -0.506 51.521 52.037 -0.016 0.000 1.543 26 A CB -0.036 18.957 19.000 -0.012 0.000 1.626 26 A HN 0.802 nan 8.150 nan 0.000 0.563 27 I N 1.307 121.810 120.570 -0.112 0.000 7.179 27 I HA -0.307 3.863 4.170 -0.000 0.000 0.126 27 I C 0.379 176.440 176.117 -0.093 0.000 1.827 27 I CA 0.503 61.724 61.300 -0.133 0.000 2.067 27 I CB -2.420 35.527 38.000 -0.088 0.000 3.592 27 I HN 0.997 nan 8.210 nan 0.000 0.178 28 D N 1.852 122.192 120.400 -0.100 0.000 3.577 28 D HA -0.323 4.317 4.640 -0.000 0.000 0.166 28 D C 0.453 176.728 176.300 -0.041 0.000 1.039 28 D CA 1.845 55.806 54.000 -0.064 0.000 0.860 28 D CB -0.834 39.927 40.800 -0.065 0.000 0.456 28 D HN 0.843 nan 8.370 nan 0.000 0.418 29 T N -2.877 111.658 114.554 -0.033 0.000 0.541 29 T HA -0.090 4.260 4.350 -0.000 0.000 0.774 29 T C 0.267 174.957 174.700 -0.016 0.000 0.992 29 T CA 1.375 63.461 62.100 -0.022 0.000 4.077 29 T CB -0.836 68.019 68.868 -0.022 0.000 2.303 29 T HN 1.143 nan 8.240 nan 0.000 0.398 30 K N -1.538 118.855 120.400 -0.011 0.000 3.035 30 K HA -0.180 4.140 4.320 -0.000 0.000 0.262 30 K C 0.778 177.374 176.600 -0.005 0.000 1.024 30 K CA 1.486 57.769 56.287 -0.007 0.000 0.748 30 K CB -2.202 30.296 32.500 -0.005 0.000 1.247 30 K HN 1.325 nan 8.250 nan 0.000 0.482 31 C N -5.055 114.241 119.300 -0.007 0.000 5.104 31 C HA 0.395 4.855 4.460 -0.000 0.000 0.453 31 C C -0.617 174.370 174.990 -0.005 0.000 1.444 31 C CA -0.159 58.857 59.018 -0.004 0.000 2.266 31 C CB 0.439 28.176 27.740 -0.006 0.000 3.033 31 C HN 0.408 nan 8.230 nan 0.000 0.539 32 K N 0.357 120.753 120.400 -0.008 0.000 3.414 32 K HA -0.085 4.235 4.320 -0.000 0.000 0.277 32 K C -0.789 175.805 176.600 -0.009 0.000 1.160 32 K CA 0.930 57.212 56.287 -0.008 0.000 0.832 32 K CB -2.041 30.456 32.500 -0.006 0.000 1.326 32 K HN 0.852 nan 8.250 nan 0.000 0.466 33 I N 1.280 121.842 120.570 -0.014 0.000 2.668 33 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 33 I C 1.503 177.612 176.117 -0.014 0.000 1.168 33 I CA 1.337 62.627 61.300 -0.018 0.000 1.424 33 I CB 0.551 38.536 38.000 -0.026 0.000 1.377 33 I HN 0.666 nan 8.210 nan 0.000 0.560 34 E N 3.674 123.866 120.200 -0.013 0.000 4.625 34 E HA -0.402 3.948 4.350 -0.000 0.000 0.165 34 E C 1.052 177.650 176.600 -0.003 0.000 1.173 34 E CA 2.217 58.612 56.400 -0.009 0.000 2.452 34 E CB -1.614 28.079 29.700 -0.011 0.000 1.745 34 E HN 0.792 nan 8.360 nan 0.000 0.486 35 Q N 0.093 119.891 119.800 -0.004 0.000 2.443 35 Q HA 0.100 4.440 4.340 -0.000 0.000 0.213 35 Q C 0.281 176.283 176.000 0.002 0.000 0.982 35 Q CA 1.298 57.100 55.803 -0.000 0.000 0.894 35 Q CB -0.019 28.718 28.738 -0.003 0.000 0.947 35 Q HN 0.530 nan 8.270 nan 0.000 0.480 36 A N -0.591 122.230 122.820 0.002 0.000 3.306 36 A HA 0.260 4.580 4.320 -0.000 0.000 0.236 36 A C -2.321 175.267 177.584 0.007 0.000 1.182 36 A CA -0.742 51.297 52.037 0.004 0.000 1.024 36 A CB 0.277 19.274 19.000 -0.004 0.000 1.384 36 A HN -0.030 nan 8.150 nan 0.000 0.751 37 P HA -0.040 nan 4.420 nan 0.000 0.217 37 P C 1.109 178.421 177.300 0.020 0.000 1.148 37 P CA 2.289 65.397 63.100 0.014 0.000 0.828 37 P CB 0.411 32.118 31.700 0.013 0.000 0.783 38 G N -1.925 106.889 108.800 0.024 0.000 3.086 38 G HA2 0.162 4.122 3.960 -0.000 0.000 0.282 38 G HA3 0.162 4.122 3.960 -0.000 0.000 0.282 38 G C -0.078 174.826 174.900 0.006 0.000 1.343 38 G CA -0.194 44.922 45.100 0.027 0.000 0.895 38 G HN -0.146 nan 8.290 nan 0.000 0.557 39 Q N -0.901 118.894 119.800 -0.008 0.000 2.369 39 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 39 Q C 0.462 176.329 176.000 -0.222 0.000 0.963 39 Q CA 0.955 56.697 55.803 -0.100 0.000 0.894 39 Q CB -0.003 28.672 28.738 -0.105 0.000 0.965 39 Q HN 0.628 nan 8.270 nan 0.000 0.475 40 H N -1.497 117.575 119.070 0.005 0.000 2.512 40 H HA 0.191 4.747 4.556 -0.000 0.000 0.276 40 H C 1.331 176.661 175.328 0.003 0.000 1.126 40 H CA 0.447 56.497 56.048 0.004 0.000 1.060 40 H CB 0.617 30.382 29.762 0.004 0.000 1.646 40 H HN 0.322 nan 8.280 nan 0.000 0.571 41 G N 1.143 109.986 108.800 0.072 0.000 2.513 41 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 41 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 41 G C 1.819 176.745 174.900 0.043 0.000 1.160 41 G CA 1.023 46.152 45.100 0.048 0.000 0.767 41 G HN 0.427 nan 8.290 nan 0.000 0.571 42 A N 0.059 122.900 122.820 0.035 0.000 2.186 42 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 42 A C 1.784 179.394 177.584 0.042 0.000 1.159 42 A CA 0.560 52.614 52.037 0.029 0.000 0.680 42 A CB -0.257 18.755 19.000 0.019 0.000 0.787 42 A HN 0.276 nan 8.150 nan 0.000 0.467 43 R N -0.185 120.354 120.500 0.066 0.000 2.971 43 R HA 0.045 4.385 4.340 -0.000 0.000 0.278 43 R C 0.248 176.566 176.300 0.031 0.000 1.022 43 R CA 0.253 56.387 56.100 0.058 0.000 1.187 43 R CB 0.111 30.450 30.300 0.066 0.000 1.126 43 R HN 0.300 nan 8.270 nan 0.000 0.510 44 K N 2.306 122.719 120.400 0.020 0.000 2.655 44 K HA 0.247 4.567 4.320 -0.000 0.000 0.213 44 K C -2.166 174.439 176.600 0.007 0.000 1.126 44 K CA -1.495 54.799 56.287 0.012 0.000 1.076 44 K CB 0.431 32.937 32.500 0.010 0.000 1.644 44 K HN 0.195 nan 8.250 nan 0.000 0.523 45 P HA 0.038 nan 4.420 nan 0.000 0.263 45 P C -0.992 176.310 177.300 0.003 0.000 1.345 45 P CA 0.028 63.130 63.100 0.004 0.000 1.119 45 P CB 0.150 31.854 31.700 0.007 0.000 1.363 46 R N 3.506 124.008 120.500 0.003 0.000 2.441 46 R HA 0.192 4.532 4.340 -0.000 0.000 0.300 46 R C 0.684 176.989 176.300 0.007 0.000 1.284 46 R CA -0.335 55.767 56.100 0.004 0.000 1.069 46 R CB -0.395 29.907 30.300 0.003 0.000 1.087 46 R HN 0.503 nan 8.270 nan 0.000 0.519 47 L N -0.609 120.619 121.223 0.008 0.000 2.399 47 L HA 0.553 4.893 4.340 -0.000 0.000 0.265 47 L C 0.575 177.458 176.870 0.022 0.000 1.089 47 L CA -0.883 53.967 54.840 0.017 0.000 0.802 47 L CB 1.337 43.404 42.059 0.013 0.000 1.180 47 L HN 0.345 nan 8.230 nan 0.000 0.454 48 S N -0.520 115.206 115.700 0.043 0.000 2.671 48 S HA 0.121 4.591 4.470 -0.000 0.000 0.272 48 S C 0.614 175.243 174.600 0.049 0.000 1.174 48 S CA 0.205 58.435 58.200 0.051 0.000 1.004 48 S CB 1.163 64.409 63.200 0.076 0.000 1.077 48 S HN 0.873 nan 8.310 nan 0.000 0.553 49 D N -0.276 120.156 120.400 0.053 0.000 2.092 49 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 49 D C 1.786 178.116 176.300 0.049 0.000 0.994 49 D CA 1.909 55.932 54.000 0.038 0.000 0.828 49 D CB -0.561 40.264 40.800 0.042 0.000 0.963 49 D HN 0.680 nan 8.370 nan 0.000 0.450 50 Y N 0.568 120.852 120.300 -0.026 0.000 2.151 50 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 50 Y C 2.151 178.031 175.900 -0.034 0.000 1.166 50 Y CA 2.334 60.417 58.100 -0.028 0.000 1.163 50 Y CB -0.721 37.727 38.460 -0.019 0.000 0.974 50 Y HN 0.033 nan 8.280 nan 0.000 0.511 51 G N 0.276 109.108 108.800 0.054 0.000 2.628 51 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.217 51 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.217 51 G C 1.697 176.514 174.900 -0.139 0.000 1.240 51 G CA 2.530 47.605 45.100 -0.041 0.000 0.792 51 G HN 0.657 nan 8.290 nan 0.000 0.593 52 V N -1.363 118.495 119.914 -0.093 0.000 2.720 52 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 52 V C 2.327 178.325 176.094 -0.160 0.000 1.082 52 V CA 2.588 64.825 62.300 -0.105 0.000 1.101 52 V CB -0.536 31.244 31.823 -0.071 0.000 0.693 52 V HN 0.459 nan 8.190 nan 0.000 0.479 53 Q N -0.729 118.950 119.800 -0.202 0.000 2.451 53 Q HA 0.195 4.535 4.340 -0.000 0.000 0.206 53 Q C 1.847 177.633 176.000 -0.357 0.000 0.947 53 Q CA 0.945 56.599 55.803 -0.249 0.000 0.937 53 Q CB 0.247 28.866 28.738 -0.198 0.000 1.025 53 Q HN 0.810 nan 8.270 nan 0.000 0.511 54 L N -1.273 119.696 121.223 -0.424 0.000 2.547 54 L HA 0.196 4.536 4.340 -0.000 0.000 0.218 54 L C 1.896 178.605 176.870 -0.268 0.000 1.048 54 L CA 0.195 54.772 54.840 -0.438 0.000 0.859 54 L CB 0.157 41.828 42.059 -0.646 0.000 1.128 54 L HN -0.003 nan 8.230 nan 0.000 0.483 55 R N 0.325 120.698 120.500 -0.212 0.000 2.148 55 R HA -0.122 4.218 4.340 -0.000 0.000 0.223 55 R C 1.821 178.039 176.300 -0.136 0.000 1.088 55 R CA 0.995 57.008 56.100 -0.145 0.000 0.985 55 R CB -0.110 30.128 30.300 -0.104 0.000 0.880 55 R HN 0.321 nan 8.270 nan 0.000 0.451 56 E N 0.748 120.857 120.200 -0.153 0.000 1.998 56 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 56 E C 1.574 178.085 176.600 -0.147 0.000 1.003 56 E CA 2.117 58.438 56.400 -0.132 0.000 0.829 56 E CB -0.152 29.462 29.700 -0.143 0.000 0.777 56 E HN 0.230 nan 8.360 nan 0.000 0.460 57 K N 0.454 120.732 120.400 -0.203 0.000 2.160 57 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 57 K C 2.182 178.599 176.600 -0.306 0.000 1.047 57 K CA 1.997 58.132 56.287 -0.253 0.000 0.930 57 K CB -0.531 31.755 32.500 -0.357 0.000 0.720 57 K HN 0.114 nan 8.250 nan 0.000 0.450 58 Q N 0.985 120.637 119.800 -0.247 0.000 2.079 58 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 58 Q C 2.148 178.040 176.000 -0.181 0.000 0.974 58 Q CA 1.728 57.396 55.803 -0.225 0.000 0.840 58 Q CB -0.129 28.508 28.738 -0.168 0.000 0.898 58 Q HN 0.413 nan 8.270 nan 0.000 0.430 59 K N -0.198 120.124 120.400 -0.131 0.000 2.009 59 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 59 K C 1.873 178.450 176.600 -0.039 0.000 1.049 59 K CA 1.713 57.953 56.287 -0.078 0.000 0.929 59 K CB -0.492 31.977 32.500 -0.051 0.000 0.714 59 K HN 0.218 nan 8.250 nan 0.000 0.440 60 V N 1.812 121.709 119.914 -0.027 0.000 2.231 60 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 60 V C 2.656 178.830 176.094 0.132 0.000 1.054 60 V CA 2.367 64.723 62.300 0.093 0.000 1.015 60 V CB -0.605 31.294 31.823 0.127 0.000 0.638 60 V HN 0.420 nan 8.190 nan 0.000 0.444 61 R N -0.369 120.060 120.500 -0.118 0.000 2.143 61 R HA -0.250 4.090 4.340 -0.000 0.000 0.239 61 R C 2.452 178.789 176.300 0.062 0.000 1.126 61 R CA 2.059 58.113 56.100 -0.077 0.000 0.927 61 R CB -0.611 29.502 30.300 -0.313 0.000 0.860 61 R HN 0.355 nan 8.270 nan 0.000 0.433 62 R N 0.731 121.208 120.500 -0.039 0.000 2.119 62 R HA -0.167 4.173 4.340 -0.000 0.000 0.246 62 R C 2.227 178.522 176.300 -0.007 0.000 1.146 62 R CA 1.407 57.468 56.100 -0.064 0.000 0.962 62 R CB -1.162 29.064 30.300 -0.124 0.000 0.863 62 R HN 0.445 nan 8.270 nan 0.000 0.442 63 I N -0.371 120.219 120.570 0.033 0.000 2.361 63 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 63 I C 1.119 177.141 176.117 -0.158 0.000 1.133 63 I CA 1.476 62.750 61.300 -0.044 0.000 1.413 63 I CB 0.069 38.041 38.000 -0.047 0.000 1.073 63 I HN 0.075 nan 8.210 nan 0.000 0.424 64 Y N 0.713 121.020 120.300 0.012 0.000 2.509 64 Y HA 0.287 4.837 4.550 -0.000 0.000 0.270 64 Y C 1.584 177.514 175.900 0.051 0.000 1.103 64 Y CA 0.617 58.734 58.100 0.029 0.000 1.278 64 Y CB 0.249 38.767 38.460 0.097 0.000 1.087 64 Y HN 0.263 nan 8.280 nan 0.000 0.542 65 G N 0.996 109.904 108.800 0.181 0.000 2.248 65 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.263 65 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.263 65 G C -0.589 174.416 174.900 0.175 0.000 1.082 65 G CA 0.124 45.306 45.100 0.137 0.000 0.863 65 G HN 0.117 nan 8.290 nan 0.000 0.495 66 V N 0.599 120.640 119.914 0.211 0.000 2.667 66 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 66 V C 1.037 177.228 176.094 0.161 0.000 1.048 66 V CA -0.920 61.522 62.300 0.236 0.000 0.928 66 V CB 1.942 34.009 31.823 0.406 0.000 1.004 66 V HN 0.361 nan 8.190 nan 0.000 0.444 67 L N 1.347 122.652 121.223 0.137 0.000 2.416 67 L HA 0.466 4.806 4.340 -0.000 0.000 0.263 67 L C 1.556 178.488 176.870 0.104 0.000 1.065 67 L CA -0.641 54.252 54.840 0.088 0.000 0.798 67 L CB 0.610 42.710 42.059 0.068 0.000 1.267 67 L HN 0.609 nan 8.230 nan 0.000 0.467 68 E N 0.521 120.756 120.200 0.058 0.000 2.005 68 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 68 E C 1.977 178.620 176.600 0.072 0.000 1.010 68 E CA 1.494 57.931 56.400 0.062 0.000 0.825 68 E CB -0.113 29.593 29.700 0.009 0.000 0.769 68 E HN 0.417 nan 8.360 nan 0.000 0.456 69 R N 0.993 121.504 120.500 0.019 0.000 2.119 69 R HA -0.199 4.141 4.340 -0.000 0.000 0.246 69 R C 2.352 178.632 176.300 -0.034 0.000 1.146 69 R CA 2.193 58.284 56.100 -0.015 0.000 0.962 69 R CB -0.337 29.949 30.300 -0.024 0.000 0.863 69 R HN 0.218 nan 8.270 nan 0.000 0.442 70 Q N -1.449 118.328 119.800 -0.040 0.000 2.172 70 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 70 Q C 1.771 177.632 176.000 -0.232 0.000 0.964 70 Q CA 1.248 56.942 55.803 -0.182 0.000 0.855 70 Q CB -0.085 28.559 28.738 -0.156 0.000 0.918 70 Q HN 0.395 nan 8.270 nan 0.000 0.444 71 F N 1.111 121.011 119.950 -0.084 0.000 2.075 71 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 71 F C 2.265 178.147 175.800 0.137 0.000 1.113 71 F CA 1.301 59.354 58.000 0.088 0.000 1.218 71 F CB 0.038 39.130 39.000 0.153 0.000 0.984 71 F HN 0.029 nan 8.300 nan 0.000 0.472 72 R N 0.788 121.433 120.500 0.241 0.000 2.115 72 R HA -0.254 4.086 4.340 -0.000 0.000 0.239 72 R C 1.869 178.231 176.300 0.103 0.000 1.133 72 R CA 1.949 58.135 56.100 0.143 0.000 0.935 72 R CB -1.961 28.315 30.300 -0.040 0.000 0.853 72 R HN 0.488 nan 8.270 nan 0.000 0.433 73 N N -0.265 118.413 118.700 -0.036 0.000 2.049 73 N HA -0.239 4.501 4.740 -0.000 0.000 0.198 73 N C 1.832 177.326 175.510 -0.027 0.000 1.030 73 N CA 1.785 54.782 53.050 -0.089 0.000 0.870 73 N CB -0.296 38.058 38.487 -0.221 0.000 1.045 73 N HN 0.181 nan 8.380 nan 0.000 0.434 74 Y N 0.434 120.681 120.300 -0.089 0.000 2.070 74 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 74 Y C 2.346 178.162 175.900 -0.140 0.000 1.148 74 Y CA 0.962 58.952 58.100 -0.183 0.000 1.125 74 Y CB -1.371 36.865 38.460 -0.372 0.000 0.975 74 Y HN 0.197 nan 8.280 nan 0.000 0.492 75 Y N 1.195 121.501 120.300 0.010 0.000 2.114 75 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 75 Y C 2.271 178.208 175.900 0.063 0.000 1.165 75 Y CA 2.184 60.326 58.100 0.069 0.000 1.148 75 Y CB -0.256 38.393 38.460 0.315 0.000 0.972 75 Y HN -0.020 nan 8.280 nan 0.000 0.504 76 K N -0.161 120.247 120.400 0.014 0.000 2.063 76 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 76 K C 1.986 178.504 176.600 -0.138 0.000 1.048 76 K CA 1.717 57.952 56.287 -0.086 0.000 0.928 76 K CB -0.273 32.237 32.500 0.018 0.000 0.713 76 K HN 0.319 nan 8.250 nan 0.000 0.442 77 E N 1.097 121.251 120.200 -0.077 0.000 2.077 77 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 77 E C 1.740 178.265 176.600 -0.126 0.000 0.989 77 E CA 1.452 57.809 56.400 -0.071 0.000 0.800 77 E CB -0.198 29.497 29.700 -0.008 0.000 0.746 77 E HN 0.273 nan 8.360 nan 0.000 0.452 78 A N 0.249 122.967 122.820 -0.171 0.000 2.070 78 A HA 0.014 4.334 4.320 -0.000 0.000 0.220 78 A C 2.272 179.717 177.584 -0.232 0.000 1.159 78 A CA 1.789 53.710 52.037 -0.193 0.000 0.656 78 A CB -0.630 18.256 19.000 -0.190 0.000 0.800 78 A HN 0.352 nan 8.150 nan 0.000 0.453 79 A N -0.305 122.315 122.820 -0.334 0.000 1.861 79 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 79 A C 2.196 179.686 177.584 -0.158 0.000 1.199 79 A CA 1.275 53.136 52.037 -0.294 0.000 0.613 79 A CB -0.508 18.246 19.000 -0.410 0.000 0.846 79 A HN 0.492 nan 8.150 nan 0.000 0.446 80 R N -0.209 120.210 120.500 -0.135 0.000 2.094 80 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 80 R C 0.152 176.409 176.300 -0.072 0.000 1.137 80 R CA 1.045 57.094 56.100 -0.084 0.000 0.943 80 R CB -0.675 29.583 30.300 -0.070 0.000 0.850 80 R HN 0.481 nan 8.270 nan 0.000 0.433 81 L N 1.937 123.112 121.223 -0.080 0.000 2.467 81 L HA 0.057 4.397 4.340 -0.000 0.000 0.270 81 L C 0.721 177.554 176.870 -0.062 0.000 1.205 81 L CA -0.055 54.745 54.840 -0.066 0.000 0.828 81 L CB 0.184 42.201 42.059 -0.071 0.000 1.101 81 L HN 0.183 nan 8.230 nan 0.000 0.479 82 K N 0.948 121.319 120.400 -0.049 0.000 2.286 82 K HA 0.377 4.697 4.320 -0.000 0.000 0.256 82 K C 0.410 176.983 176.600 -0.044 0.000 0.999 82 K CA 0.704 56.967 56.287 -0.041 0.000 0.908 82 K CB 0.376 32.857 32.500 -0.032 0.000 0.981 82 K HN 0.806 nan 8.250 nan 0.000 0.500 83 G N 1.343 110.120 108.800 -0.037 0.000 2.728 83 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.294 83 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.294 83 G C -0.829 174.049 174.900 -0.036 0.000 1.342 83 G CA -0.218 44.861 45.100 -0.035 0.000 0.866 83 G HN 0.850 nan 8.290 nan 0.000 0.534 84 N N 0.541 119.223 118.700 -0.030 0.000 2.412 84 N HA 0.227 4.967 4.740 -0.000 0.000 0.279 84 N C 1.847 177.338 175.510 -0.032 0.000 1.287 84 N CA 1.291 54.329 53.050 -0.021 0.000 0.948 84 N CB 0.163 38.641 38.487 -0.014 0.000 1.255 84 N HN 0.644 nan 8.380 nan 0.000 0.485 85 T N 2.333 116.865 114.554 -0.038 0.000 2.714 85 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 85 T C 1.671 176.353 174.700 -0.030 0.000 1.036 85 T CA 1.803 63.862 62.100 -0.068 0.000 1.148 85 T CB -0.535 68.278 68.868 -0.092 0.000 0.856 85 T HN 0.687 nan 8.240 nan 0.000 0.462 86 G N 1.137 109.946 108.800 0.015 0.000 2.559 86 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 86 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 86 G C 1.349 176.249 174.900 -0.001 0.000 1.126 86 G CA 0.980 46.100 45.100 0.034 0.000 0.778 86 G HN 0.771 nan 8.290 nan 0.000 0.543 87 E N 0.651 120.833 120.200 -0.029 0.000 2.288 87 E HA -0.037 4.313 4.350 -0.000 0.000 0.200 87 E C 1.908 178.455 176.600 -0.087 0.000 0.880 87 E CA 0.444 56.813 56.400 -0.052 0.000 0.971 87 E CB -0.499 29.173 29.700 -0.046 0.000 0.954 87 E HN 0.265 nan 8.360 nan 0.000 0.489 88 N N 1.860 120.506 118.700 -0.091 0.000 2.453 88 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 88 N C 1.833 177.249 175.510 -0.157 0.000 1.041 88 N CA 0.873 53.853 53.050 -0.117 0.000 0.900 88 N CB -0.333 38.092 38.487 -0.102 0.000 0.961 88 N HN 0.221 nan 8.380 nan 0.000 0.443 89 L N 0.775 121.911 121.223 -0.145 0.000 1.955 89 L HA -0.039 4.301 4.340 -0.000 0.000 0.213 89 L C 1.967 178.674 176.870 -0.272 0.000 1.072 89 L CA 1.527 56.251 54.840 -0.192 0.000 0.755 89 L CB -0.956 41.042 42.059 -0.103 0.000 0.888 89 L HN 0.185 nan 8.230 nan 0.000 0.432 90 L N -0.112 120.993 121.223 -0.196 0.000 2.051 90 L HA -0.290 4.050 4.340 -0.000 0.000 0.214 90 L C 2.738 179.453 176.870 -0.259 0.000 1.076 90 L CA 1.486 56.196 54.840 -0.216 0.000 0.758 90 L CB -1.349 40.648 42.059 -0.103 0.000 0.890 90 L HN 0.496 nan 8.230 nan 0.000 0.433 91 A N 0.423 123.114 122.820 -0.214 0.000 1.859 91 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 91 A C 2.213 179.648 177.584 -0.247 0.000 1.209 91 A CA 2.016 53.934 52.037 -0.199 0.000 0.639 91 A CB -0.901 18.004 19.000 -0.159 0.000 0.835 91 A HN 0.299 nan 8.150 nan 0.000 0.450 92 L N -0.446 120.574 121.223 -0.337 0.000 2.051 92 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 92 L C 2.654 179.162 176.870 -0.604 0.000 1.076 92 L CA 1.891 56.436 54.840 -0.492 0.000 0.758 92 L CB -1.615 40.032 42.059 -0.686 0.000 0.890 92 L HN 0.456 nan 8.230 nan 0.000 0.433 93 L N -0.775 120.047 121.223 -0.667 0.000 2.081 93 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 93 L C 2.387 179.072 176.870 -0.309 0.000 1.080 93 L CA 1.262 55.657 54.840 -0.742 0.000 0.754 93 L CB -0.419 40.935 42.059 -1.175 0.000 0.893 93 L HN 0.230 nan 8.230 nan 0.000 0.433 94 E N -0.032 120.087 120.200 -0.134 0.000 2.371 94 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 94 E C 2.019 178.678 176.600 0.098 0.000 1.012 94 E CA 0.773 57.247 56.400 0.124 0.000 0.860 94 E CB 0.044 29.779 29.700 0.058 0.000 0.811 94 E HN 0.352 nan 8.360 nan 0.000 0.502 95 G N 0.150 108.909 108.800 -0.067 0.000 2.464 95 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 95 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 95 G C 0.379 175.225 174.900 -0.089 0.000 1.138 95 G CA -0.284 44.732 45.100 -0.140 0.000 0.793 95 G HN 0.108 nan 8.290 nan 0.000 0.539 96 R N 0.278 120.752 120.500 -0.044 0.000 2.494 96 R HA 0.031 4.371 4.340 -0.000 0.000 0.291 96 R C 1.295 177.655 176.300 0.099 0.000 0.953 96 R CA -0.302 55.829 56.100 0.051 0.000 1.098 96 R CB 0.620 30.982 30.300 0.103 0.000 0.911 96 R HN 0.251 nan 8.270 nan 0.000 0.407 97 L N 3.806 125.102 121.223 0.122 0.000 2.046 97 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 97 L C 1.817 178.770 176.870 0.138 0.000 1.077 97 L CA 1.893 56.809 54.840 0.126 0.000 0.747 97 L CB -0.300 41.837 42.059 0.131 0.000 0.896 97 L HN 0.780 nan 8.230 nan 0.000 0.432 98 D N -0.638 119.844 120.400 0.137 0.000 2.172 98 D HA -0.337 4.303 4.640 -0.000 0.000 0.196 98 D C 1.675 178.075 176.300 0.168 0.000 0.999 98 D CA 2.160 56.243 54.000 0.139 0.000 0.856 98 D CB -0.746 40.133 40.800 0.132 0.000 0.934 98 D HN 0.592 nan 8.370 nan 0.000 0.453 99 N N 0.267 119.080 118.700 0.189 0.000 2.250 99 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 99 N C 1.164 176.832 175.510 0.263 0.000 1.017 99 N CA 0.697 53.879 53.050 0.220 0.000 0.866 99 N CB 0.219 38.885 38.487 0.299 0.000 0.985 99 N HN -0.028 nan 8.380 nan 0.000 0.429 100 V N 0.794 120.855 119.914 0.244 0.000 3.478 100 V HA 0.069 4.189 4.120 -0.000 0.000 0.323 100 V C 0.890 177.121 176.094 0.229 0.000 1.241 100 V CA 0.256 62.716 62.300 0.267 0.000 1.274 100 V CB -0.065 31.911 31.823 0.254 0.000 1.115 100 V HN 0.227 nan 8.190 nan 0.000 0.424 101 V N -1.234 118.815 119.914 0.225 0.000 3.058 101 V HA -0.001 4.119 4.120 -0.000 0.000 0.233 101 V C 1.775 177.941 176.094 0.121 0.000 1.255 101 V CA 0.549 62.997 62.300 0.247 0.000 1.267 101 V CB -0.336 31.666 31.823 0.298 0.000 1.049 101 V HN 0.547 nan 8.190 nan 0.000 0.486 102 Y N 1.714 122.034 120.300 0.033 0.000 2.315 102 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 102 Y C 2.331 178.182 175.900 -0.081 0.000 1.154 102 Y CA 1.883 59.969 58.100 -0.022 0.000 1.229 102 Y CB 0.037 38.486 38.460 -0.017 0.000 0.980 102 Y HN 0.091 nan 8.280 nan 0.000 0.540 103 R N -0.110 120.431 120.500 0.068 0.000 2.299 103 R HA 0.151 4.491 4.340 -0.000 0.000 0.197 103 R C 1.126 177.271 176.300 -0.258 0.000 0.971 103 R CA 0.867 56.930 56.100 -0.061 0.000 1.030 103 R CB -0.042 30.348 30.300 0.150 0.000 0.932 103 R HN 0.445 nan 8.270 nan 0.000 0.477 104 M N -1.868 117.533 119.600 -0.333 0.000 2.347 104 M HA 0.260 4.740 4.480 -0.000 0.000 0.302 104 M C 0.676 176.431 176.300 -0.909 0.000 1.051 104 M CA 0.455 55.376 55.300 -0.632 0.000 0.988 104 M CB 1.437 33.606 32.600 -0.719 0.000 1.475 104 M HN 0.310 nan 8.290 nan 0.000 0.530 105 G N 0.653 109.110 108.800 -0.571 0.000 2.245 105 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 105 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 105 G C 0.439 175.191 174.900 -0.245 0.000 0.985 105 G CA 0.355 45.208 45.100 -0.412 0.000 0.625 105 G HN 0.443 nan 8.290 nan 0.000 0.536 106 F N 1.625 121.557 119.950 -0.031 0.000 2.529 106 F HA 0.356 4.883 4.527 -0.000 0.000 0.297 106 F C 1.815 177.624 175.800 0.014 0.000 1.114 106 F CA 0.625 58.623 58.000 -0.004 0.000 1.467 106 F CB -0.431 38.575 39.000 0.009 0.000 1.096 106 F HN 0.521 nan 8.300 nan 0.000 0.586 107 G N -1.693 107.181 108.800 0.125 0.000 2.706 107 G HA2 0.575 4.535 3.960 -0.000 0.000 0.297 107 G HA3 0.575 4.535 3.960 -0.000 0.000 0.297 107 G C 0.119 175.063 174.900 0.073 0.000 1.403 107 G CA -0.229 44.943 45.100 0.121 0.000 0.954 107 G HN 0.138 nan 8.290 nan 0.000 0.500 108 A N 0.840 123.716 122.820 0.093 0.000 1.824 108 A HA 0.363 4.683 4.320 -0.000 0.000 0.215 108 A C 1.731 179.459 177.584 0.240 0.000 1.244 108 A CA 1.961 54.057 52.037 0.099 0.000 0.604 108 A CB -1.035 18.019 19.000 0.089 0.000 0.900 108 A HN 1.277 nan 8.150 nan 0.000 0.455 109 T N -1.574 113.111 114.554 0.218 0.000 2.913 109 T HA 0.232 4.582 4.350 -0.000 0.000 0.297 109 T C 1.011 175.847 174.700 0.228 0.000 1.029 109 T CA -0.219 62.019 62.100 0.230 0.000 1.104 109 T CB 0.646 69.597 68.868 0.137 0.000 0.964 109 T HN 0.367 nan 8.240 nan 0.000 0.532 110 R N 2.287 122.839 120.500 0.087 0.000 2.241 110 R HA -0.005 4.335 4.340 -0.000 0.000 0.224 110 R C 2.224 178.560 176.300 0.059 0.000 1.101 110 R CA 1.127 57.230 56.100 0.005 0.000 0.995 110 R CB -0.470 29.656 30.300 -0.288 0.000 0.870 110 R HN 0.788 nan 8.270 nan 0.000 0.463 111 A N 0.499 123.360 122.820 0.070 0.000 1.874 111 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 111 A C 1.910 179.546 177.584 0.086 0.000 1.189 111 A CA 1.192 53.276 52.037 0.079 0.000 0.615 111 A CB -0.415 18.636 19.000 0.085 0.000 0.830 111 A HN 0.447 nan 8.150 nan 0.000 0.443 112 E N 0.119 120.381 120.200 0.103 0.000 2.114 112 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 112 E C 2.104 178.765 176.600 0.102 0.000 1.008 112 E CA 1.377 57.840 56.400 0.105 0.000 0.810 112 E CB -0.297 29.473 29.700 0.117 0.000 0.739 112 E HN 0.532 nan 8.360 nan 0.000 0.456 113 A N 1.426 124.323 122.820 0.128 0.000 1.873 113 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 113 A C 2.184 179.819 177.584 0.085 0.000 1.193 113 A CA 1.938 54.057 52.037 0.136 0.000 0.629 113 A CB -0.646 18.461 19.000 0.178 0.000 0.826 113 A HN 0.241 nan 8.150 nan 0.000 0.447 114 R N -1.199 119.341 120.500 0.067 0.000 2.120 114 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 114 R C 2.385 178.653 176.300 -0.054 0.000 1.123 114 R CA 1.518 57.633 56.100 0.026 0.000 0.975 114 R CB -0.332 29.993 30.300 0.041 0.000 0.866 114 R HN 0.675 nan 8.270 nan 0.000 0.446 115 Q N 1.145 120.920 119.800 -0.043 0.000 2.234 115 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 115 Q C 1.834 177.675 176.000 -0.265 0.000 0.980 115 Q CA 1.273 56.993 55.803 -0.139 0.000 0.869 115 Q CB -0.090 28.675 28.738 0.045 0.000 0.912 115 Q HN 0.358 nan 8.270 nan 0.000 0.436 116 L N -1.342 119.830 121.223 -0.085 0.000 2.034 116 L HA -0.118 4.222 4.340 -0.000 0.000 0.203 116 L C 2.197 179.009 176.870 -0.096 0.000 1.074 116 L CA 1.013 55.826 54.840 -0.045 0.000 0.748 116 L CB -0.629 41.442 42.059 0.021 0.000 0.905 116 L HN 0.125 nan 8.230 nan 0.000 0.439 117 V N -0.942 118.930 119.914 -0.071 0.000 2.282 117 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 117 V C 2.696 178.735 176.094 -0.092 0.000 1.057 117 V CA 2.057 64.324 62.300 -0.055 0.000 1.032 117 V CB -1.103 30.712 31.823 -0.013 0.000 0.645 117 V HN 0.519 nan 8.190 nan 0.000 0.447 118 S N 0.836 116.426 115.700 -0.183 0.000 2.369 118 S HA -0.309 4.161 4.470 -0.000 0.000 0.225 118 S C 1.677 176.203 174.600 -0.124 0.000 1.043 118 S CA 2.380 60.456 58.200 -0.206 0.000 1.074 118 S CB -0.667 62.314 63.200 -0.365 0.000 0.962 118 S HN 0.858 nan 8.310 nan 0.000 0.433 119 H N 1.029 120.111 119.070 0.020 0.000 2.607 119 H HA 0.368 4.924 4.556 -0.000 0.000 0.288 119 H C -0.149 175.181 175.328 0.003 0.000 1.058 119 H CA -0.120 55.936 56.048 0.012 0.000 1.178 119 H CB -0.232 29.538 29.762 0.013 0.000 1.340 119 H HN 0.340 nan 8.280 nan 0.000 0.591 120 K N 0.504 120.926 120.400 0.038 0.000 4.868 120 K HA -0.203 4.117 4.320 -0.000 0.000 0.314 120 K C 0.206 176.812 176.600 0.010 0.000 0.932 120 K CA 0.282 56.577 56.287 0.012 0.000 0.998 120 K CB -1.054 31.457 32.500 0.019 0.000 1.704 120 K HN 0.615 nan 8.250 nan 0.000 0.426 121 A N 1.705 124.519 122.820 -0.011 0.000 2.469 121 A HA 0.275 4.595 4.320 -0.000 0.000 0.245 121 A C 0.524 178.062 177.584 -0.077 0.000 1.221 121 A CA -0.078 51.944 52.037 -0.025 0.000 0.946 121 A CB 0.302 19.302 19.000 -0.001 0.000 1.049 121 A HN 0.498 nan 8.150 nan 0.000 0.529 122 I N -3.528 116.994 120.570 -0.081 0.000 3.174 122 I HA 0.778 4.948 4.170 -0.000 0.000 0.313 122 I C -1.103 174.952 176.117 -0.103 0.000 1.155 122 I CA -1.427 59.802 61.300 -0.119 0.000 0.977 122 I CB 1.564 39.492 38.000 -0.121 0.000 1.248 122 I HN 0.075 nan 8.210 nan 0.000 0.453 123 M N 2.323 121.852 119.600 -0.117 0.000 2.550 123 M HA 0.599 5.079 4.480 -0.000 0.000 0.292 123 M C 0.228 176.450 176.300 -0.129 0.000 1.221 123 M CA -0.837 54.394 55.300 -0.116 0.000 0.873 123 M CB 2.195 34.740 32.600 -0.091 0.000 1.727 123 M HN 0.570 nan 8.290 nan 0.000 0.459 124 V N -1.210 118.600 119.914 -0.172 0.000 5.856 124 V HA 0.279 4.399 4.120 -0.000 0.000 0.254 124 V C 0.548 176.589 176.094 -0.088 0.000 1.440 124 V CA -0.403 61.799 62.300 -0.163 0.000 0.700 124 V CB -0.330 31.311 31.823 -0.303 0.000 1.340 124 V HN 0.894 nan 8.190 nan 0.000 0.353 125 N N 1.558 120.219 118.700 -0.066 0.000 2.416 125 N HA 0.185 4.925 4.740 -0.000 0.000 0.291 125 N C 1.128 176.617 175.510 -0.034 0.000 1.257 125 N CA 1.160 54.194 53.050 -0.026 0.000 1.043 125 N CB 0.074 38.560 38.487 -0.001 0.000 1.441 125 N HN 1.146 nan 8.380 nan 0.000 0.490 126 G N 2.404 111.182 108.800 -0.037 0.000 4.754 126 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.222 126 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.222 126 G C 0.435 175.307 174.900 -0.047 0.000 1.377 126 G CA 0.097 45.176 45.100 -0.035 0.000 0.942 126 G HN 0.510 nan 8.290 nan 0.000 0.671 127 R N 0.555 121.024 120.500 -0.051 0.000 2.679 127 R HA 0.512 4.852 4.340 -0.000 0.000 0.268 127 R C 0.749 177.001 176.300 -0.080 0.000 1.044 127 R CA 0.437 56.504 56.100 -0.055 0.000 1.105 127 R CB 0.903 31.175 30.300 -0.047 0.000 0.989 127 R HN 0.585 nan 8.270 nan 0.000 0.447 128 V N 3.226 123.102 119.914 -0.064 0.000 2.843 128 V HA 0.218 4.338 4.120 -0.000 0.000 0.305 128 V C -0.572 175.469 176.094 -0.090 0.000 1.065 128 V CA 0.013 62.272 62.300 -0.069 0.000 1.116 128 V CB 1.149 32.947 31.823 -0.041 0.000 0.968 128 V HN 0.412 nan 8.190 nan 0.000 0.487 129 V N 6.796 126.650 119.914 -0.100 0.000 2.569 129 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 129 V C 0.353 176.419 176.094 -0.047 0.000 1.044 129 V CA -0.559 61.678 62.300 -0.105 0.000 0.874 129 V CB 1.410 33.095 31.823 -0.230 0.000 1.002 129 V HN 0.943 nan 8.190 nan 0.000 0.424 130 N N 3.421 122.115 118.700 -0.010 0.000 2.413 130 N HA 0.105 4.845 4.740 -0.000 0.000 0.193 130 N C 0.709 176.232 175.510 0.022 0.000 1.043 130 N CA 0.481 53.533 53.050 0.004 0.000 0.910 130 N CB -0.024 38.471 38.487 0.014 0.000 1.111 130 N HN 0.679 nan 8.380 nan 0.000 0.452 131 I N 1.586 122.185 120.570 0.048 0.000 2.943 131 I HA 0.023 4.193 4.170 -0.000 0.000 0.296 131 I C 0.726 176.892 176.117 0.082 0.000 1.220 131 I CA -0.538 60.801 61.300 0.065 0.000 1.409 131 I CB -1.030 37.019 38.000 0.082 0.000 1.374 131 I HN 0.125 nan 8.210 nan 0.000 0.545 132 A N 4.066 126.925 122.820 0.065 0.000 2.810 132 A HA 0.368 4.688 4.320 -0.000 0.000 0.247 132 A C 1.283 178.933 177.584 0.110 0.000 1.576 132 A CA 0.487 52.570 52.037 0.077 0.000 1.294 132 A CB -0.538 18.495 19.000 0.055 0.000 0.976 132 A HN 0.839 nan 8.150 nan 0.000 0.631 133 S N -1.711 114.068 115.700 0.131 0.000 2.874 133 S HA 0.115 4.585 4.470 -0.000 0.000 0.257 133 S C -0.215 174.468 174.600 0.138 0.000 0.975 133 S CA -0.469 57.816 58.200 0.140 0.000 1.326 133 S CB -0.346 62.927 63.200 0.122 0.000 1.215 133 S HN 0.596 nan 8.310 nan 0.000 0.679 134 Y N 3.531 123.847 120.300 0.027 0.000 2.804 134 Y HA 0.175 4.725 4.550 -0.000 0.000 0.338 134 Y C 0.517 176.403 175.900 -0.024 0.000 1.252 134 Y CA 0.453 58.555 58.100 0.003 0.000 1.576 134 Y CB 0.336 38.792 38.460 -0.007 0.000 1.223 134 Y HN 0.188 nan 8.280 nan 0.000 0.536 135 Q N 5.229 124.829 119.800 -0.334 0.000 2.337 135 Q HA 0.171 4.511 4.340 -0.000 0.000 0.255 135 Q C -0.852 175.009 176.000 -0.231 0.000 1.205 135 Q CA 0.111 55.766 55.803 -0.247 0.000 0.902 135 Q CB -0.166 28.426 28.738 -0.242 0.000 1.433 135 Q HN 0.598 nan 8.270 nan 0.000 0.471 136 V N 3.788 123.634 119.914 -0.113 0.000 2.599 136 V HA 0.079 4.199 4.120 -0.000 0.000 0.300 136 V C 0.302 176.195 176.094 -0.336 0.000 1.034 136 V CA 0.244 62.443 62.300 -0.169 0.000 1.115 136 V CB 0.850 32.395 31.823 -0.463 0.000 0.934 136 V HN 0.751 nan 8.190 nan 0.000 0.485 137 S N 7.045 122.680 115.700 -0.107 0.000 2.681 137 S HA 0.556 5.026 4.470 -0.000 0.000 0.299 137 S C -2.492 172.222 174.600 0.189 0.000 1.113 137 S CA -1.131 57.076 58.200 0.011 0.000 1.013 137 S CB 1.771 65.013 63.200 0.070 0.000 1.076 137 S HN 0.661 nan 8.310 nan 0.000 0.534 138 P HA 0.175 nan 4.420 nan 0.000 0.269 138 P C -0.574 176.875 177.300 0.248 0.000 1.215 138 P CA 0.139 63.469 63.100 0.383 0.000 0.780 138 P CB -0.039 31.795 31.700 0.223 0.000 0.898 139 N N -1.620 117.212 118.700 0.221 0.000 2.708 139 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 139 N C -0.444 175.152 175.510 0.143 0.000 1.123 139 N CA 1.254 54.391 53.050 0.146 0.000 0.739 139 N CB -1.484 37.061 38.487 0.097 0.000 1.113 139 N HN 0.511 nan 8.380 nan 0.000 0.561 140 D N -0.454 120.060 120.400 0.192 0.000 2.354 140 D HA 0.455 5.095 4.640 -0.000 0.000 0.247 140 D C 0.415 176.798 176.300 0.138 0.000 1.138 140 D CA -0.291 53.793 54.000 0.140 0.000 0.958 140 D CB 1.004 41.879 40.800 0.125 0.000 1.144 140 D HN 0.041 nan 8.370 nan 0.000 0.458 141 V N -0.710 119.254 119.914 0.084 0.000 2.383 141 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 141 V C -0.081 176.042 176.094 0.049 0.000 1.001 141 V CA -1.045 61.303 62.300 0.080 0.000 0.828 141 V CB 0.981 32.837 31.823 0.054 0.000 1.069 141 V HN 0.266 nan 8.190 nan 0.000 0.451 142 V N 4.834 124.796 119.914 0.080 0.000 2.521 142 V HA 0.739 4.859 4.120 -0.000 0.000 0.286 142 V C 0.447 176.558 176.094 0.028 0.000 1.034 142 V CA 1.287 63.613 62.300 0.043 0.000 1.045 142 V CB 1.219 33.101 31.823 0.098 0.000 0.974 142 V HN 1.341 nan 8.190 nan 0.000 0.480 143 S N 7.559 123.191 115.700 -0.113 0.000 2.556 143 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 143 S C -0.799 173.581 174.600 -0.366 0.000 1.135 143 S CA -1.039 57.011 58.200 -0.251 0.000 0.858 143 S CB 1.426 64.555 63.200 -0.118 0.000 1.114 143 S HN 0.638 nan 8.310 nan 0.000 0.468 144 I N 2.099 122.345 120.570 -0.540 0.000 2.813 144 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 144 I C 1.246 177.242 176.117 -0.203 0.000 1.196 144 I CA 0.029 61.091 61.300 -0.398 0.000 1.421 144 I CB -0.026 37.749 38.000 -0.375 0.000 1.365 144 I HN 0.730 nan 8.210 nan 0.000 0.591 145 R N 4.345 124.760 120.500 -0.142 0.000 2.501 145 R HA -0.123 4.217 4.340 -0.000 0.000 0.319 145 R C 1.415 177.672 176.300 -0.072 0.000 0.913 145 R CA 0.315 56.363 56.100 -0.087 0.000 1.104 145 R CB -0.228 30.038 30.300 -0.056 0.000 0.901 145 R HN 0.630 nan 8.270 nan 0.000 0.407 146 E N 2.807 122.971 120.200 -0.061 0.000 2.273 146 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 146 E C 0.331 176.912 176.600 -0.032 0.000 1.002 146 E CA 1.537 57.911 56.400 -0.044 0.000 0.828 146 E CB 0.372 30.051 29.700 -0.035 0.000 0.747 146 E HN 0.294 nan 8.360 nan 0.000 0.491 147 K N 0.615 120.997 120.400 -0.030 0.000 2.017 147 K HA 0.152 4.472 4.320 -0.000 0.000 0.207 147 K C 0.752 177.341 176.600 -0.018 0.000 1.035 147 K CA 1.090 57.365 56.287 -0.020 0.000 0.947 147 K CB -0.228 32.262 32.500 -0.016 0.000 0.749 147 K HN 0.068 nan 8.250 nan 0.000 0.443 148 A N 2.192 125.000 122.820 -0.020 0.000 2.981 148 A HA 0.143 4.463 4.320 -0.000 0.000 0.280 148 A C -0.549 177.021 177.584 -0.024 0.000 1.743 148 A CA 0.083 52.112 52.037 -0.014 0.000 1.430 148 A CB -0.704 18.294 19.000 -0.005 0.000 1.085 148 A HN 0.094 nan 8.150 nan 0.000 0.597 149 K N 1.509 121.897 120.400 -0.020 0.000 2.203 149 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 149 K C -0.499 176.098 176.600 -0.005 0.000 0.944 149 K CA -0.930 55.343 56.287 -0.023 0.000 0.829 149 K CB 1.375 33.860 32.500 -0.025 0.000 1.125 149 K HN 0.660 nan 8.250 nan 0.000 0.430 150 K N 1.205 121.607 120.400 0.003 0.000 5.387 150 K HA -0.278 4.042 4.320 -0.000 0.000 0.360 150 K C -0.857 175.753 176.600 0.018 0.000 0.847 150 K CA 0.682 56.980 56.287 0.018 0.000 1.065 150 K CB -0.928 31.582 32.500 0.018 0.000 1.922 150 K HN 0.364 nan 8.250 nan 0.000 0.376 151 Q N 0.909 120.724 119.800 0.024 0.000 2.301 151 Q HA 0.328 4.668 4.340 -0.000 0.000 0.267 151 Q C 1.106 177.124 176.000 0.030 0.000 1.035 151 Q CA -0.244 55.573 55.803 0.024 0.000 0.856 151 Q CB 1.895 30.648 28.738 0.024 0.000 1.337 151 Q HN 0.435 nan 8.270 nan 0.000 0.450 152 S N 1.041 116.756 115.700 0.025 0.000 2.400 152 S HA -0.283 4.187 4.470 -0.000 0.000 0.234 152 S C 1.723 176.343 174.600 0.033 0.000 1.049 152 S CA 2.003 60.219 58.200 0.026 0.000 1.039 152 S CB 0.040 63.253 63.200 0.021 0.000 0.856 152 S HN 0.576 nan 8.310 nan 0.000 0.465 153 R N 0.212 120.735 120.500 0.039 0.000 2.082 153 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 153 R C 2.379 178.714 176.300 0.059 0.000 1.136 153 R CA 2.050 58.180 56.100 0.050 0.000 0.935 153 R CB -1.110 29.225 30.300 0.058 0.000 0.842 153 R HN 0.463 nan 8.270 nan 0.000 0.430 154 V N 1.498 121.451 119.914 0.066 0.000 2.591 154 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 154 V C 2.473 178.612 176.094 0.075 0.000 1.053 154 V CA 1.457 63.810 62.300 0.088 0.000 1.068 154 V CB -0.329 31.556 31.823 0.103 0.000 0.689 154 V HN 0.258 nan 8.190 nan 0.000 0.462 155 K N 1.108 121.541 120.400 0.055 0.000 1.975 155 K HA -0.195 4.125 4.320 -0.000 0.000 0.225 155 K C 2.198 178.816 176.600 0.030 0.000 1.050 155 K CA 2.352 58.664 56.287 0.041 0.000 0.992 155 K CB -1.166 31.351 32.500 0.030 0.000 0.738 155 K HN 0.512 nan 8.250 nan 0.000 0.446 156 A N 0.973 123.809 122.820 0.026 0.000 1.997 156 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 156 A C 2.352 179.944 177.584 0.013 0.000 1.172 156 A CA 2.673 54.721 52.037 0.018 0.000 0.645 156 A CB -0.759 18.253 19.000 0.020 0.000 0.813 156 A HN 0.568 nan 8.150 nan 0.000 0.454 157 A N -0.422 122.412 122.820 0.024 0.000 1.933 157 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 157 A C 2.072 179.642 177.584 -0.023 0.000 1.175 157 A CA 1.528 53.573 52.037 0.013 0.000 0.628 157 A CB -0.516 18.509 19.000 0.042 0.000 0.814 157 A HN 0.518 nan 8.150 nan 0.000 0.444 158 L N -0.912 120.305 121.223 -0.010 0.000 2.313 158 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 158 L C 2.468 179.312 176.870 -0.044 0.000 1.119 158 L CA 1.002 55.818 54.840 -0.039 0.000 0.809 158 L CB -0.391 41.666 42.059 -0.002 0.000 0.933 158 L HN 0.533 nan 8.230 nan 0.000 0.449 159 E N 1.270 121.455 120.200 -0.024 0.000 1.996 159 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 159 E C 2.103 178.683 176.600 -0.034 0.000 1.002 159 E CA 1.505 57.891 56.400 -0.023 0.000 0.840 159 E CB -0.061 29.634 29.700 -0.009 0.000 0.786 159 E HN 0.377 nan 8.360 nan 0.000 0.469 160 L N -0.395 120.812 121.223 -0.028 0.000 2.447 160 L HA -0.029 4.311 4.340 -0.000 0.000 0.225 160 L C 2.239 179.072 176.870 -0.062 0.000 1.148 160 L CA 1.482 56.304 54.840 -0.031 0.000 0.808 160 L CB -1.918 40.134 42.059 -0.012 0.000 0.928 160 L HN 0.085 nan 8.230 nan 0.000 0.448 161 A N 0.818 123.584 122.820 -0.089 0.000 1.902 161 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 161 A C 2.382 179.885 177.584 -0.136 0.000 1.181 161 A CA 1.560 53.508 52.037 -0.148 0.000 0.623 161 A CB -0.488 18.409 19.000 -0.173 0.000 0.818 161 A HN 0.503 nan 8.150 nan 0.000 0.443 162 E N -0.117 120.024 120.200 -0.099 0.000 2.208 162 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 162 E C 1.649 178.210 176.600 -0.065 0.000 0.988 162 E CA 1.071 57.420 56.400 -0.084 0.000 0.828 162 E CB -0.158 29.503 29.700 -0.064 0.000 0.763 162 E HN 0.727 nan 8.360 nan 0.000 0.478 163 Q N 0.276 120.045 119.800 -0.052 0.000 2.373 163 Q HA 0.055 4.395 4.340 -0.000 0.000 0.206 163 Q C 0.823 176.806 176.000 -0.028 0.000 0.942 163 Q CA -0.048 55.735 55.803 -0.033 0.000 0.953 163 Q CB 0.315 29.041 28.738 -0.021 0.000 1.022 163 Q HN 0.022 nan 8.270 nan 0.000 0.502 164 R N -0.907 119.563 120.500 -0.050 0.000 2.917 164 R HA 0.186 4.526 4.340 -0.000 0.000 0.220 164 R C 0.670 176.942 176.300 -0.046 0.000 1.485 164 R CA -0.336 55.739 56.100 -0.041 0.000 1.037 164 R CB 0.625 30.873 30.300 -0.086 0.000 1.929 164 R HN 0.108 nan 8.270 nan 0.000 0.526 165 E N 1.010 121.186 120.200 -0.040 0.000 2.152 165 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 165 E C -0.359 176.190 176.600 -0.086 0.000 0.983 165 E CA 0.514 56.893 56.400 -0.036 0.000 0.818 165 E CB 0.149 29.845 29.700 -0.006 0.000 0.758 165 E HN 0.234 nan 8.360 nan 0.000 0.467 166 K N 1.078 121.391 120.400 -0.144 0.000 7.188 166 K HA -0.113 4.207 4.320 -0.000 0.000 0.734 166 K C -2.646 173.805 176.600 -0.249 0.000 2.514 166 K CA 0.006 56.172 56.287 -0.201 0.000 1.818 166 K CB -0.424 31.979 32.500 -0.161 0.000 2.025 166 K HN -0.037 nan 8.250 nan 0.000 0.292 167 P HA 0.328 nan 4.420 nan 0.000 0.306 167 P C 0.554 177.506 177.300 -0.580 0.000 1.301 167 P CA -0.072 62.601 63.100 -0.711 0.000 0.744 167 P CB 0.406 31.451 31.700 -1.092 0.000 1.400 168 T N -3.759 110.332 114.554 -0.772 0.000 3.336 168 T HA 0.034 4.384 4.350 -0.000 0.000 0.273 168 T C 0.963 175.538 174.700 -0.208 0.000 0.932 168 T CA -0.013 61.912 62.100 -0.292 0.000 0.995 168 T CB -0.715 68.152 68.868 -0.001 0.000 1.213 168 T HN 0.547 nan 8.240 nan 0.000 0.502 169 W N 3.936 125.157 121.300 -0.132 0.000 2.848 169 W HA 0.505 5.165 4.660 0.000 0.000 0.241 169 W C -0.072 176.275 176.519 -0.287 0.000 1.289 169 W CA -0.575 56.632 57.345 -0.231 0.000 1.396 169 W CB -0.793 28.484 29.460 -0.305 0.000 1.138 169 W HN 0.147 nan 8.180 nan 0.000 0.677 170 L N -1.743 119.242 121.223 -0.396 0.000 2.434 170 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 170 L C -0.817 175.934 176.870 -0.198 0.000 0.983 170 L CA -2.325 52.363 54.840 -0.253 0.000 0.820 170 L CB 1.487 43.423 42.059 -0.205 0.000 1.361 170 L HN -0.067 nan 8.230 nan 0.000 0.410 171 E N 1.786 121.926 120.200 -0.099 0.000 2.028 171 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 171 E C -0.105 176.463 176.600 -0.053 0.000 0.962 171 E CA -0.626 55.728 56.400 -0.078 0.000 0.784 171 E CB 2.061 31.737 29.700 -0.039 0.000 1.114 171 E HN 0.527 nan 8.360 nan 0.000 0.414 172 V N 2.661 122.516 119.914 -0.098 0.000 3.857 172 V HA 0.045 4.165 4.120 -0.000 0.000 0.275 172 V C 0.150 176.232 176.094 -0.020 0.000 0.992 172 V CA 0.866 63.115 62.300 -0.084 0.000 0.998 172 V CB 1.544 33.252 31.823 -0.192 0.000 1.234 172 V HN 0.863 nan 8.190 nan 0.000 0.438 173 D N -2.604 117.800 120.400 0.007 0.000 4.052 173 D HA 0.689 5.329 4.640 -0.000 0.000 0.347 173 D C -0.223 176.103 176.300 0.043 0.000 1.574 173 D CA 0.313 54.332 54.000 0.031 0.000 0.972 173 D CB 0.792 41.627 40.800 0.059 0.000 1.472 173 D HN 0.789 nan 8.370 nan 0.000 0.623 174 A N -1.444 121.410 122.820 0.057 0.000 1.595 174 A HA 0.348 4.668 4.320 -0.000 0.000 0.199 174 A C 1.683 179.293 177.584 0.043 0.000 1.987 174 A CA 0.959 53.030 52.037 0.056 0.000 1.632 174 A CB -0.911 18.105 19.000 0.026 0.000 1.535 174 A HN 0.645 nan 8.150 nan 0.000 0.299 175 G N 0.093 108.910 108.800 0.028 0.000 2.479 175 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.220 175 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.220 175 G C 1.051 175.962 174.900 0.018 0.000 1.115 175 G CA 1.588 46.700 45.100 0.019 0.000 0.757 175 G HN 0.470 nan 8.290 nan 0.000 0.560 176 K N -1.020 119.396 120.400 0.026 0.000 2.533 176 K HA 0.374 4.694 4.320 -0.000 0.000 0.202 176 K C 0.665 177.275 176.600 0.016 0.000 1.096 176 K CA -0.354 55.942 56.287 0.015 0.000 1.056 176 K CB 0.301 32.809 32.500 0.012 0.000 0.890 176 K HN 0.134 nan 8.250 nan 0.000 0.552 177 M N 1.540 121.173 119.600 0.055 0.000 2.169 177 M HA -0.278 4.202 4.480 -0.000 0.000 0.196 177 M C -0.339 175.991 176.300 0.050 0.000 0.355 177 M CA 1.101 56.460 55.300 0.098 0.000 0.396 177 M CB -1.527 31.066 32.600 -0.012 0.000 1.125 177 M HN 0.311 nan 8.290 nan 0.000 0.939 178 E N 0.413 120.696 120.200 0.138 0.000 2.227 178 E HA 0.757 5.107 4.350 -0.000 0.000 0.268 178 E C -0.244 176.502 176.600 0.244 0.000 0.907 178 E CA -0.377 56.097 56.400 0.124 0.000 0.786 178 E CB 2.392 32.126 29.700 0.056 0.000 1.191 178 E HN 0.341 nan 8.360 nan 0.000 0.411 179 G N 1.438 110.393 108.800 0.257 0.000 2.687 179 G HA2 0.442 4.402 3.960 -0.000 0.000 0.301 179 G HA3 0.442 4.402 3.960 -0.000 0.000 0.301 179 G C -1.173 173.827 174.900 0.167 0.000 1.416 179 G CA -0.465 44.772 45.100 0.229 0.000 1.005 179 G HN 0.371 nan 8.290 nan 0.000 0.509 180 T N 2.016 116.642 114.554 0.121 0.000 2.842 180 T HA 0.254 4.604 4.350 -0.000 0.000 0.308 180 T C -0.715 174.080 174.700 0.159 0.000 1.041 180 T CA -0.265 61.912 62.100 0.129 0.000 0.964 180 T CB 0.803 69.718 68.868 0.077 0.000 0.972 180 T HN 0.371 nan 8.240 nan 0.000 0.460 181 F N 4.577 124.577 119.950 0.082 0.000 2.494 181 F HA 0.285 4.812 4.527 -0.000 0.000 0.351 181 F C 1.238 177.103 175.800 0.108 0.000 1.205 181 F CA -0.141 57.929 58.000 0.117 0.000 1.125 181 F CB 0.229 39.316 39.000 0.146 0.000 1.268 181 F HN 0.493 nan 8.300 nan 0.000 0.593 182 K N 4.329 124.655 120.400 -0.123 0.000 2.005 182 K HA 0.032 4.352 4.320 -0.000 0.000 0.214 182 K C 0.184 176.709 176.600 -0.125 0.000 1.030 182 K CA 0.679 56.924 56.287 -0.070 0.000 0.955 182 K CB 0.218 32.684 32.500 -0.058 0.000 0.767 182 K HN 0.631 nan 8.250 nan 0.000 0.446 183 R N 0.817 121.195 120.500 -0.204 0.000 2.732 183 R HA 0.307 4.647 4.340 -0.000 0.000 0.278 183 R C -1.028 175.130 176.300 -0.238 0.000 0.976 183 R CA -0.813 55.206 56.100 -0.136 0.000 0.963 183 R CB 0.735 31.002 30.300 -0.054 0.000 1.150 183 R HN -0.070 nan 8.270 nan 0.000 0.478 184 K N 3.049 123.400 120.400 -0.081 0.000 2.453 184 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 184 K C -1.863 174.610 176.600 -0.212 0.000 1.045 184 K CA -1.034 55.219 56.287 -0.057 0.000 1.059 184 K CB 0.097 32.598 32.500 0.002 0.000 0.901 184 K HN 0.541 nan 8.250 nan 0.000 0.475 185 P HA -0.023 nan 4.420 nan 0.000 0.269 185 P C -0.475 176.589 177.300 -0.393 0.000 1.217 185 P CA 0.248 62.919 63.100 -0.715 0.000 0.783 185 P CB 0.774 31.558 31.700 -1.527 0.000 0.898 186 E N 1.024 121.036 120.200 -0.314 0.000 2.281 186 E HA 0.237 4.587 4.350 -0.000 0.000 0.257 186 E C 0.907 177.414 176.600 -0.156 0.000 0.971 186 E CA -0.885 55.408 56.400 -0.178 0.000 0.839 186 E CB 1.122 30.759 29.700 -0.105 0.000 1.238 186 E HN 0.225 nan 8.360 nan 0.000 0.412 187 R N 0.672 121.113 120.500 -0.099 0.000 2.115 187 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 187 R C 1.717 177.990 176.300 -0.045 0.000 1.111 187 R CA 1.887 57.947 56.100 -0.066 0.000 0.976 187 R CB -0.416 29.858 30.300 -0.044 0.000 0.870 187 R HN 0.451 nan 8.270 nan 0.000 0.445 188 S N -0.595 115.079 115.700 -0.042 0.000 2.603 188 S HA -0.026 4.444 4.470 -0.000 0.000 0.220 188 S C 0.118 174.716 174.600 -0.004 0.000 0.967 188 S CA 0.452 58.641 58.200 -0.018 0.000 0.920 188 S CB -0.047 63.145 63.200 -0.013 0.000 0.773 188 S HN 0.525 nan 8.310 nan 0.000 0.529 189 D N 0.384 120.770 120.400 -0.024 0.000 2.740 189 D HA 0.416 5.056 4.640 -0.000 0.000 0.301 189 D C -0.408 175.903 176.300 0.019 0.000 1.408 189 D CA -0.735 53.282 54.000 0.028 0.000 0.808 189 D CB -0.087 40.761 40.800 0.079 0.000 1.128 189 D HN 0.414 nan 8.370 nan 0.000 0.465 190 L N -3.521 117.694 121.223 -0.012 0.000 2.787 190 L HA 0.848 5.188 4.340 -0.000 0.000 0.260 190 L C -0.891 175.990 176.870 0.018 0.000 0.921 190 L CA -0.450 54.397 54.840 0.011 0.000 0.984 190 L CB 1.222 43.228 42.059 -0.089 0.000 1.519 190 L HN -0.001 nan 8.230 nan 0.000 0.452 191 S N 1.447 117.178 115.700 0.051 0.000 2.627 191 S HA 1.020 5.490 4.470 -0.000 0.000 0.270 191 S C -0.978 173.665 174.600 0.071 0.000 1.147 191 S CA 0.728 58.959 58.200 0.053 0.000 0.944 191 S CB 0.538 63.762 63.200 0.041 0.000 1.201 191 S HN 2.780 nan 8.310 nan 0.000 0.479 192 A N 0.931 123.793 122.820 0.069 0.000 4.089 192 A HA 0.362 4.682 4.320 -0.000 0.000 0.106 192 A C -1.296 176.327 177.584 0.064 0.000 1.267 192 A CA 0.456 52.540 52.037 0.079 0.000 1.347 192 A CB -1.174 17.894 19.000 0.113 0.000 1.425 192 A HN 0.704 nan 8.150 nan 0.000 0.665 193 D N 1.435 121.874 120.400 0.065 0.000 2.323 193 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 193 D C 0.714 177.038 176.300 0.039 0.000 1.129 193 D CA 0.788 54.816 54.000 0.045 0.000 0.865 193 D CB -0.522 40.300 40.800 0.037 0.000 0.913 193 D HN 0.625 nan 8.370 nan 0.000 0.517 194 I N -2.207 118.393 120.570 0.051 0.000 2.365 194 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 194 I C -0.165 175.973 176.117 0.035 0.000 1.004 194 I CA -0.597 60.730 61.300 0.045 0.000 1.311 194 I CB 1.050 39.093 38.000 0.071 0.000 1.401 194 I HN -0.243 nan 8.210 nan 0.000 0.491 195 N N 4.305 123.012 118.700 0.011 0.000 2.432 195 N HA 0.352 5.092 4.740 -0.000 0.000 0.292 195 N C -0.464 175.045 175.510 -0.003 0.000 1.193 195 N CA -0.667 52.385 53.050 0.004 0.000 0.878 195 N CB 2.272 40.725 38.487 -0.056 0.000 1.252 195 N HN 0.672 nan 8.380 nan 0.000 0.520 196 E N -0.386 119.833 120.200 0.031 0.000 2.756 196 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 196 E C 0.853 177.468 176.600 0.026 0.000 1.022 196 E CA 0.242 56.666 56.400 0.039 0.000 1.224 196 E CB -0.424 29.320 29.700 0.073 0.000 1.252 196 E HN 0.723 nan 8.360 nan 0.000 0.494 197 H N 0.599 119.667 119.070 -0.004 0.000 2.568 197 H HA 0.048 4.604 4.556 -0.000 0.000 0.285 197 H C 1.202 176.521 175.328 -0.016 0.000 1.048 197 H CA 0.709 56.756 56.048 -0.001 0.000 1.197 197 H CB -0.221 29.541 29.762 0.001 0.000 1.343 197 H HN 0.094 nan 8.280 nan 0.000 0.614 198 L N -0.533 120.479 121.223 -0.353 0.000 2.347 198 L HA 0.107 4.447 4.340 -0.000 0.000 0.196 198 L C 2.423 179.161 176.870 -0.220 0.000 1.072 198 L CA 0.460 55.111 54.840 -0.316 0.000 0.817 198 L CB -0.079 41.785 42.059 -0.325 0.000 1.029 198 L HN 0.344 nan 8.230 nan 0.000 0.478 199 I N -0.193 120.259 120.570 -0.195 0.000 2.676 199 I HA -0.165 4.005 4.170 -0.000 0.000 0.259 199 I C 1.925 177.869 176.117 -0.287 0.000 1.194 199 I CA 0.771 61.916 61.300 -0.258 0.000 1.473 199 I CB 0.357 38.265 38.000 -0.153 0.000 1.096 199 I HN -0.014 nan 8.210 nan 0.000 0.443 200 V N 0.505 120.366 119.914 -0.089 0.000 2.649 200 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 200 V C 2.319 178.410 176.094 -0.004 0.000 1.054 200 V CA 1.718 64.056 62.300 0.064 0.000 1.073 200 V CB -0.713 31.203 31.823 0.154 0.000 0.699 200 V HN 0.466 nan 8.190 nan 0.000 0.463 201 E N 0.111 120.279 120.200 -0.053 0.000 2.274 201 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 201 E C 2.027 178.588 176.600 -0.064 0.000 0.996 201 E CA 0.731 57.111 56.400 -0.034 0.000 0.840 201 E CB 0.053 29.724 29.700 -0.047 0.000 0.772 201 E HN 0.465 nan 8.360 nan 0.000 0.491 202 L N 0.433 121.552 121.223 -0.173 0.000 1.961 202 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 202 L C 0.694 177.560 176.870 -0.008 0.000 1.075 202 L CA 1.645 56.395 54.840 -0.150 0.000 0.749 202 L CB -0.713 41.148 42.059 -0.329 0.000 0.890 202 L HN 0.153 nan 8.230 nan 0.000 0.433 203 Y N 0.361 120.508 120.300 -0.255 0.000 2.790 203 Y HA 0.041 4.591 4.550 -0.000 0.000 0.348 203 Y C 1.194 177.015 175.900 -0.132 0.000 1.183 203 Y CA -0.263 57.647 58.100 -0.318 0.000 2.002 203 Y CB -0.397 37.554 38.460 -0.849 0.000 2.086 203 Y HN 0.268 nan 8.280 nan 0.000 0.412 204 S N -0.704 115.067 115.700 0.118 0.000 3.330 204 S HA 0.014 4.484 4.470 -0.000 0.000 0.259 204 S C 0.429 175.086 174.600 0.094 0.000 1.095 204 S CA -0.534 57.738 58.200 0.121 0.000 0.841 204 S CB 0.309 63.567 63.200 0.096 0.000 0.890 204 S HN 0.341 nan 8.310 nan 0.000 0.446 205 K N 0.000 120.448 120.400 0.080 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.324 56.287 0.062 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