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 1vs7_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 0.000 177.643 177.584 0.098 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 R N -0.800 119.766 120.500 0.109 0.000 2.616 2 R HA 0.281 4.621 4.340 0.000 0.000 0.427 2 R C 0.157 176.588 176.300 0.219 0.000 1.030 2 R CA 0.446 56.625 56.100 0.131 0.000 1.133 2 R CB 0.125 30.483 30.300 0.096 0.000 1.444 2 R HN 1.324 nan 8.270 nan 0.000 0.578 3 Y N 1.140 121.462 120.300 0.037 0.000 2.738 3 Y HA -0.482 4.068 4.550 0.000 0.000 0.480 3 Y C 0.923 176.840 175.900 0.028 0.000 1.246 3 Y CA 2.360 60.480 58.100 0.033 0.000 2.651 3 Y CB -1.106 37.373 38.460 0.032 0.000 0.998 3 Y HN 0.097 nan 8.280 nan 0.000 0.546 4 L N -1.780 119.426 121.223 -0.028 0.000 5.144 4 L HA -0.314 4.026 4.340 0.000 0.000 0.440 4 L C 1.071 177.780 176.870 -0.269 0.000 1.049 4 L CA 1.042 55.813 54.840 -0.115 0.000 1.070 4 L CB -2.165 39.837 42.059 -0.096 0.000 1.866 4 L HN 0.864 nan 8.230 nan 0.000 0.743 5 G N 0.065 108.429 108.800 -0.725 0.000 2.532 5 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 5 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 5 G C -2.294 172.512 174.900 -0.156 0.000 1.349 5 G CA -0.518 44.174 45.100 -0.680 0.000 1.038 5 G HN 0.056 nan 8.290 nan 0.000 0.518 6 P HA 0.130 nan 4.420 nan 0.000 0.264 6 P C 0.175 177.661 177.300 0.311 0.000 1.236 6 P CA 0.105 63.296 63.100 0.151 0.000 0.811 6 P CB 1.039 32.799 31.700 0.100 0.000 0.840 7 K N 2.644 123.187 120.400 0.238 0.000 2.032 7 K HA -0.115 4.205 4.320 0.000 0.000 0.209 7 K C 1.988 178.643 176.600 0.092 0.000 1.048 7 K CA 1.008 57.399 56.287 0.174 0.000 0.927 7 K CB -0.323 32.247 32.500 0.117 0.000 0.712 7 K HN 0.323 nan 8.250 nan 0.000 0.441 8 L N 1.697 122.970 121.223 0.082 0.000 2.042 8 L HA -0.212 4.128 4.340 0.000 0.000 0.210 8 L C 2.365 179.264 176.870 0.049 0.000 1.076 8 L CA 1.766 56.639 54.840 0.056 0.000 0.749 8 L CB -0.854 41.235 42.059 0.050 0.000 0.893 8 L HN 0.248 nan 8.230 nan 0.000 0.432 9 K N 0.064 120.507 120.400 0.070 0.000 2.218 9 K HA -0.191 4.129 4.320 0.000 0.000 0.205 9 K C 2.108 178.727 176.600 0.031 0.000 1.046 9 K CA 1.054 57.378 56.287 0.062 0.000 0.933 9 K CB -0.031 32.529 32.500 0.099 0.000 0.728 9 K HN 0.294 nan 8.250 nan 0.000 0.454 10 L N 0.076 121.299 121.223 0.001 0.000 2.201 10 L HA -0.149 4.191 4.340 0.000 0.000 0.212 10 L C 2.286 179.137 176.870 -0.032 0.000 1.105 10 L CA 0.924 55.728 54.840 -0.060 0.000 0.775 10 L CB -0.378 41.594 42.059 -0.145 0.000 0.913 10 L HN 0.170 nan 8.230 nan 0.000 0.440 11 S N -0.238 115.458 115.700 -0.007 0.000 2.335 11 S HA -0.089 4.381 4.470 0.000 0.000 0.217 11 S C 2.025 176.626 174.600 0.002 0.000 1.032 11 S CA 0.801 59.001 58.200 0.001 0.000 0.985 11 S CB -0.156 63.055 63.200 0.018 0.000 0.896 11 S HN 0.346 nan 8.310 nan 0.000 0.445 12 R N 0.994 121.501 120.500 0.011 0.000 2.112 12 R HA -0.091 4.249 4.340 0.000 0.000 0.242 12 R C 1.536 177.839 176.300 0.005 0.000 1.137 12 R CA 1.373 57.480 56.100 0.012 0.000 0.944 12 R CB -0.324 29.987 30.300 0.019 0.000 0.857 12 R HN 0.075 nan 8.270 nan 0.000 0.435 13 R N 0.961 121.462 120.500 0.001 0.000 4.902 13 R HA -0.046 4.294 4.340 0.000 0.000 0.201 13 R C -0.110 176.177 176.300 -0.021 0.000 2.020 13 R CA 0.740 56.836 56.100 -0.007 0.000 1.674 13 R CB -0.181 30.116 30.300 -0.005 0.000 1.349 13 R HN 0.202 nan 8.270 nan 0.000 0.813 14 E N -2.013 118.176 120.200 -0.019 0.000 1.637 14 E HA 0.128 4.478 4.350 0.000 0.000 0.219 14 E C 0.733 177.321 176.600 -0.020 0.000 1.053 14 E CA 0.930 57.314 56.400 -0.028 0.000 1.275 14 E CB -0.184 29.496 29.700 -0.033 0.000 4.322 14 E HN 0.195 nan 8.360 nan 0.000 0.847 15 G N 0.298 109.092 108.800 -0.010 0.000 2.175 15 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 15 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 15 G C 0.515 175.415 174.900 -0.001 0.000 0.982 15 G CA 0.654 45.752 45.100 -0.004 0.000 0.641 15 G HN 0.319 nan 8.290 nan 0.000 0.527 16 T N -0.647 113.903 114.554 -0.006 0.000 2.937 16 T HA 0.554 4.904 4.350 0.000 0.000 0.283 16 T C 0.795 175.503 174.700 0.013 0.000 1.012 16 T CA 0.294 62.391 62.100 -0.005 0.000 0.997 16 T CB 1.824 70.674 68.868 -0.029 0.000 1.136 16 T HN 0.041 nan 8.240 nan 0.000 0.551 17 D N -0.716 119.702 120.400 0.031 0.000 2.327 17 D HA 0.035 4.675 4.640 0.000 0.000 0.205 17 D C 1.172 177.522 176.300 0.084 0.000 0.989 17 D CA 0.107 54.154 54.000 0.079 0.000 0.873 17 D CB -0.165 40.725 40.800 0.150 0.000 0.955 17 D HN 0.287 nan 8.370 nan 0.000 0.515 18 L N -0.037 121.196 121.223 0.017 0.000 4.491 18 L HA -0.285 4.055 4.340 0.000 0.000 0.433 18 L C 0.541 177.473 176.870 0.104 0.000 1.135 18 L CA 1.278 56.112 54.840 -0.010 0.000 0.971 18 L CB -2.667 39.389 42.059 -0.005 0.000 1.949 18 L HN 0.450 nan 8.230 nan 0.000 0.953 19 F N -2.649 117.299 119.950 -0.004 0.000 2.987 19 F HA -0.338 4.189 4.527 -0.000 0.000 0.309 19 F C 1.223 177.009 175.800 -0.023 0.000 0.724 19 F CA 0.052 58.057 58.000 0.009 0.000 1.079 19 F CB -0.803 38.202 39.000 0.008 0.000 1.432 19 F HN 0.157 nan 8.300 nan 0.000 0.351 20 L N 1.525 122.833 121.223 0.142 0.000 2.416 20 L HA 0.119 4.459 4.340 0.000 0.000 0.272 20 L C 1.342 178.252 176.870 0.066 0.000 1.161 20 L CA -0.295 54.582 54.840 0.062 0.000 0.845 20 L CB 0.651 42.732 42.059 0.036 0.000 1.119 20 L HN 0.066 nan 8.230 nan 0.000 0.464 21 K N 1.821 122.251 120.400 0.049 0.000 3.071 21 K HA -0.184 4.136 4.320 0.000 0.000 0.265 21 K C 0.741 177.365 176.600 0.041 0.000 1.060 21 K CA 0.771 57.084 56.287 0.043 0.000 0.767 21 K CB -1.221 31.305 32.500 0.043 0.000 1.241 21 K HN 0.749 nan 8.250 nan 0.000 0.486 22 S N -0.343 115.383 115.700 0.042 0.000 2.981 22 S HA 0.111 4.581 4.470 0.000 0.000 0.235 22 S C 1.042 175.629 174.600 -0.022 0.000 0.983 22 S CA 0.513 58.715 58.200 0.003 0.000 1.051 22 S CB -0.370 62.808 63.200 -0.037 0.000 0.814 22 S HN 0.533 nan 8.310 nan 0.000 0.518 23 G N 0.631 109.431 108.800 -0.001 0.000 2.647 23 G HA2 0.297 4.257 3.960 0.000 0.000 0.271 23 G HA3 0.297 4.257 3.960 0.000 0.000 0.271 23 G C 1.046 175.934 174.900 -0.021 0.000 1.300 23 G CA -0.119 44.975 45.100 -0.009 0.000 0.997 23 G HN 0.494 nan 8.290 nan 0.000 0.533 24 V N -0.278 119.624 119.914 -0.020 0.000 2.188 24 V HA 0.069 4.189 4.120 0.000 0.000 0.155 24 V C 1.483 177.570 176.094 -0.012 0.000 0.838 24 V CA 1.066 63.352 62.300 -0.022 0.000 1.237 24 V CB -1.050 30.762 31.823 -0.020 0.000 0.748 24 V HN 0.890 nan 8.190 nan 0.000 0.446 25 R N 1.750 122.246 120.500 -0.007 0.000 2.763 25 R HA 0.328 4.668 4.340 0.000 0.000 0.348 25 R C 0.083 176.385 176.300 0.004 0.000 0.826 25 R CA 0.828 56.927 56.100 -0.002 0.000 1.109 25 R CB -0.613 29.687 30.300 -0.000 0.000 0.889 25 R HN 0.973 nan 8.270 nan 0.000 0.402 26 A N 3.753 126.577 122.820 0.008 0.000 1.805 26 A HA 0.210 4.530 4.320 0.000 0.000 0.127 26 A C 0.623 178.219 177.584 0.020 0.000 1.483 26 A CA 0.080 52.127 52.037 0.015 0.000 2.456 26 A CB -0.043 18.968 19.000 0.018 0.000 2.518 26 A HN 0.695 nan 8.150 nan 0.000 1.267 27 I N 0.294 120.879 120.570 0.026 0.000 5.830 27 I HA -0.360 3.810 4.170 0.000 0.000 0.126 27 I C 0.396 176.534 176.117 0.036 0.000 1.817 27 I CA 0.965 62.284 61.300 0.032 0.000 2.044 27 I CB -1.750 36.265 38.000 0.023 0.000 3.396 27 I HN 0.640 nan 8.210 nan 0.000 0.171 28 D N -0.312 120.111 120.400 0.038 0.000 2.758 28 D HA -0.191 4.449 4.640 0.000 0.000 0.191 28 D C 0.984 177.301 176.300 0.029 0.000 1.036 28 D CA 2.064 56.087 54.000 0.037 0.000 1.030 28 D CB -0.495 40.330 40.800 0.042 0.000 1.109 28 D HN 0.822 nan 8.370 nan 0.000 0.430 29 T N -2.448 112.121 114.554 0.025 0.000 2.652 29 T HA 0.331 4.681 4.350 0.000 0.000 0.319 29 T C 0.884 175.594 174.700 0.018 0.000 1.029 29 T CA 0.557 62.669 62.100 0.020 0.000 0.990 29 T CB 0.595 69.473 68.868 0.017 0.000 1.098 29 T HN 0.132 nan 8.240 nan 0.000 0.520 30 K N -1.609 118.801 120.400 0.015 0.000 3.088 30 K HA -0.140 4.180 4.320 0.000 0.000 0.273 30 K C 0.202 176.811 176.600 0.016 0.000 1.111 30 K CA 1.053 57.349 56.287 0.014 0.000 0.803 30 K CB -2.321 30.187 32.500 0.013 0.000 1.226 30 K HN 0.698 nan 8.250 nan 0.000 0.485 31 C N -1.158 118.153 119.300 0.018 0.000 3.855 31 C HA 0.263 4.723 4.460 0.000 0.000 0.293 31 C C 0.397 175.399 174.990 0.019 0.000 2.137 31 C CA -0.351 58.679 59.018 0.020 0.000 1.620 31 C CB 0.312 28.066 27.740 0.024 0.000 3.244 31 C HN 0.537 nan 8.230 nan 0.000 0.501 32 K N 1.668 122.078 120.400 0.017 0.000 3.016 32 K HA -0.240 4.080 4.320 0.000 0.000 0.262 32 K C -0.045 176.565 176.600 0.017 0.000 1.043 32 K CA 0.143 56.440 56.287 0.016 0.000 0.761 32 K CB -2.014 30.495 32.500 0.015 0.000 1.230 32 K HN 0.809 nan 8.250 nan 0.000 0.485 33 I N 1.167 121.748 120.570 0.019 0.000 3.017 33 I HA -0.127 4.043 4.170 0.000 0.000 0.310 33 I C 0.838 176.965 176.117 0.017 0.000 1.220 33 I CA 0.954 62.266 61.300 0.020 0.000 1.450 33 I CB 0.232 38.245 38.000 0.022 0.000 1.317 33 I HN 0.641 nan 8.210 nan 0.000 0.570 34 E N 5.945 126.155 120.200 0.015 0.000 2.023 34 E HA -0.299 4.051 4.350 0.000 0.000 0.164 34 E C -0.264 176.343 176.600 0.013 0.000 1.456 34 E CA 1.353 57.761 56.400 0.012 0.000 0.617 34 E CB -0.391 29.315 29.700 0.010 0.000 1.042 34 E HN 0.854 nan 8.360 nan 0.000 0.301 35 Q N -1.025 118.784 119.800 0.015 0.000 1.671 35 Q HA 0.247 4.587 4.340 0.000 0.000 0.177 35 Q C -0.414 175.598 176.000 0.019 0.000 0.680 35 Q CA 0.519 56.331 55.803 0.015 0.000 0.748 35 Q CB 1.148 29.894 28.738 0.015 0.000 1.198 35 Q HN 0.374 nan 8.270 nan 0.000 0.387 36 A N 1.047 123.879 122.820 0.020 0.000 2.730 36 A HA 0.379 4.699 4.320 0.000 0.000 0.280 36 A C -2.629 174.970 177.584 0.025 0.000 1.307 36 A CA -0.604 51.447 52.037 0.024 0.000 0.933 36 A CB 0.374 19.386 19.000 0.020 0.000 1.431 36 A HN -0.101 nan 8.150 nan 0.000 0.601 37 P HA 0.190 nan 4.420 nan 0.000 0.261 37 P C 0.848 178.168 177.300 0.034 0.000 1.297 37 P CA 1.871 64.987 63.100 0.027 0.000 0.757 37 P CB 0.109 31.823 31.700 0.023 0.000 1.149 38 G N -0.529 108.290 108.800 0.032 0.000 2.324 38 G HA2 0.079 4.039 3.960 0.000 0.000 0.293 38 G HA3 0.079 4.039 3.960 0.000 0.000 0.293 38 G C -0.042 174.861 174.900 0.006 0.000 1.297 38 G CA -0.185 44.931 45.100 0.026 0.000 0.853 38 G HN -0.045 nan 8.290 nan 0.000 0.535 39 Q N -0.995 118.783 119.800 -0.037 0.000 2.368 39 Q HA -0.072 4.268 4.340 0.000 0.000 0.210 39 Q C 1.069 176.953 176.000 -0.193 0.000 0.982 39 Q CA 2.595 58.321 55.803 -0.130 0.000 0.884 39 Q CB -0.129 28.493 28.738 -0.193 0.000 0.933 39 Q HN 0.586 nan 8.270 nan 0.000 0.460 40 H N -1.844 117.231 119.070 0.010 0.000 3.078 40 H HA 0.344 4.900 4.556 -0.000 0.000 0.263 40 H C 1.349 176.681 175.328 0.007 0.000 1.177 40 H CA 0.390 56.442 56.048 0.008 0.000 1.128 40 H CB 0.537 30.303 29.762 0.008 0.000 1.623 40 H HN 0.404 nan 8.280 nan 0.000 0.592 41 G N 0.709 109.575 108.800 0.109 0.000 2.485 41 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 41 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 41 G C 1.714 176.648 174.900 0.056 0.000 1.115 41 G CA 0.951 46.091 45.100 0.067 0.000 0.751 41 G HN 0.406 nan 8.290 nan 0.000 0.567 42 A N -0.021 122.838 122.820 0.065 0.000 2.119 42 A HA 0.181 4.501 4.320 0.000 0.000 0.217 42 A C 1.547 179.159 177.584 0.046 0.000 1.153 42 A CA 0.200 52.267 52.037 0.049 0.000 0.692 42 A CB -0.068 18.962 19.000 0.049 0.000 0.799 42 A HN 0.197 nan 8.150 nan 0.000 0.458 43 R N 0.913 121.448 120.500 0.058 0.000 2.694 43 R HA 0.087 4.427 4.340 0.000 0.000 0.268 43 R C 0.397 176.699 176.300 0.004 0.000 1.061 43 R CA -0.260 55.852 56.100 0.020 0.000 1.133 43 R CB 0.169 30.456 30.300 -0.022 0.000 1.020 43 R HN 0.267 nan 8.270 nan 0.000 0.475 44 K N 4.849 125.245 120.400 -0.008 0.000 2.378 44 K HA 0.113 4.433 4.320 0.000 0.000 0.288 44 K C -1.961 174.630 176.600 -0.014 0.000 1.057 44 K CA -1.080 55.202 56.287 -0.008 0.000 0.971 44 K CB 0.325 32.819 32.500 -0.009 0.000 0.975 44 K HN 0.364 nan 8.250 nan 0.000 0.475 45 P HA 0.174 nan 4.420 nan 0.000 0.287 45 P C 0.326 177.617 177.300 -0.015 0.000 1.307 45 P CA -0.522 62.570 63.100 -0.014 0.000 0.777 45 P CB 1.327 33.019 31.700 -0.013 0.000 0.883 46 R N 3.448 123.939 120.500 -0.014 0.000 2.096 46 R HA -0.052 4.288 4.340 0.000 0.000 0.229 46 R C 0.719 177.012 176.300 -0.011 0.000 1.134 46 R CA 0.700 56.793 56.100 -0.011 0.000 0.917 46 R CB -1.184 29.112 30.300 -0.007 0.000 0.832 46 R HN 0.588 nan 8.270 nan 0.000 0.430 47 L N 1.730 122.946 121.223 -0.012 0.000 3.181 47 L HA -0.197 4.143 4.340 0.000 0.000 0.603 47 L C -0.942 175.919 176.870 -0.015 0.000 1.006 47 L CA 0.759 55.586 54.840 -0.022 0.000 1.280 47 L CB -1.030 41.007 42.059 -0.037 0.000 1.439 47 L HN 0.423 nan 8.230 nan 0.000 0.722 48 S N 2.434 118.135 115.700 0.001 0.000 2.566 48 S HA 0.666 5.136 4.470 0.000 0.000 0.298 48 S C 0.748 175.362 174.600 0.023 0.000 1.083 48 S CA 0.254 58.461 58.200 0.011 0.000 0.978 48 S CB 1.495 64.708 63.200 0.021 0.000 1.073 48 S HN 0.768 nan 8.310 nan 0.000 0.491 49 D N 2.379 122.790 120.400 0.018 0.000 2.913 49 D HA -0.431 4.209 4.640 0.000 0.000 0.555 49 D C 1.152 177.471 176.300 0.032 0.000 0.581 49 D CA 2.596 56.613 54.000 0.028 0.000 1.517 49 D CB -1.182 39.647 40.800 0.048 0.000 0.270 49 D HN 0.665 nan 8.370 nan 0.000 0.245 50 Y N 2.065 122.340 120.300 -0.042 0.000 2.030 50 Y HA -0.250 4.300 4.550 0.000 0.000 0.272 50 Y C 2.752 178.612 175.900 -0.065 0.000 1.185 50 Y CA 3.167 61.233 58.100 -0.056 0.000 1.120 50 Y CB -1.042 37.388 38.460 -0.050 0.000 0.955 50 Y HN 0.263 nan 8.280 nan 0.000 0.495 51 G N -0.146 108.486 108.800 -0.280 0.000 2.556 51 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 51 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 51 G C 1.774 176.486 174.900 -0.313 0.000 1.156 51 G CA 2.143 47.025 45.100 -0.363 0.000 0.766 51 G HN 0.447 nan 8.290 nan 0.000 0.583 52 V N 0.468 120.266 119.914 -0.194 0.000 2.287 52 V HA -0.308 3.812 4.120 0.000 0.000 0.248 52 V C 2.902 178.870 176.094 -0.210 0.000 1.053 52 V CA 2.495 64.701 62.300 -0.157 0.000 1.027 52 V CB -0.739 31.029 31.823 -0.092 0.000 0.646 52 V HN 0.478 nan 8.190 nan 0.000 0.447 53 Q N -0.812 118.841 119.800 -0.245 0.000 2.046 53 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 53 Q C 2.356 178.140 176.000 -0.360 0.000 0.975 53 Q CA 1.438 57.080 55.803 -0.269 0.000 0.836 53 Q CB -0.277 28.336 28.738 -0.208 0.000 0.896 53 Q HN 0.489 nan 8.270 nan 0.000 0.428 54 L N 0.510 121.421 121.223 -0.520 0.000 2.093 54 L HA -0.082 4.258 4.340 0.000 0.000 0.208 54 L C 1.771 178.445 176.870 -0.328 0.000 1.085 54 L CA 1.626 56.162 54.840 -0.507 0.000 0.755 54 L CB -0.190 41.385 42.059 -0.808 0.000 0.904 54 L HN 0.098 nan 8.230 nan 0.000 0.435 55 R N -0.082 120.247 120.500 -0.284 0.000 2.275 55 R HA -0.059 4.281 4.340 0.000 0.000 0.199 55 R C 1.828 178.032 176.300 -0.160 0.000 0.989 55 R CA 0.605 56.592 56.100 -0.188 0.000 1.016 55 R CB -0.015 30.193 30.300 -0.153 0.000 0.918 55 R HN 0.438 nan 8.270 nan 0.000 0.473 56 E N 0.327 120.414 120.200 -0.189 0.000 2.079 56 E HA -0.056 4.294 4.350 0.000 0.000 0.191 56 E C 1.649 178.149 176.600 -0.166 0.000 0.961 56 E CA 1.002 57.301 56.400 -0.168 0.000 0.823 56 E CB -0.044 29.539 29.700 -0.194 0.000 0.789 56 E HN -0.039 nan 8.360 nan 0.000 0.459 57 K N 0.581 120.847 120.400 -0.224 0.000 2.057 57 K HA -0.210 4.111 4.320 0.000 0.000 0.207 57 K C 2.088 178.602 176.600 -0.143 0.000 1.049 57 K CA 1.696 57.837 56.287 -0.243 0.000 0.931 57 K CB -0.220 32.013 32.500 -0.444 0.000 0.714 57 K HN 0.111 nan 8.250 nan 0.000 0.440 58 Q N 1.555 121.265 119.800 -0.150 0.000 2.096 58 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 58 Q C 2.096 178.078 176.000 -0.030 0.000 0.982 58 Q CA 2.082 57.838 55.803 -0.079 0.000 0.850 58 Q CB -0.138 28.540 28.738 -0.099 0.000 0.901 58 Q HN 0.390 nan 8.270 nan 0.000 0.422 59 K N -0.861 119.508 120.400 -0.052 0.000 2.009 59 K HA -0.147 4.173 4.320 0.000 0.000 0.210 59 K C 1.778 178.378 176.600 -0.001 0.000 1.049 59 K CA 1.747 58.012 56.287 -0.036 0.000 0.929 59 K CB -0.174 32.294 32.500 -0.052 0.000 0.714 59 K HN 0.169 nan 8.250 nan 0.000 0.440 60 V N 1.316 121.235 119.914 0.008 0.000 2.568 60 V HA -0.213 3.907 4.120 0.000 0.000 0.253 60 V C 2.465 178.552 176.094 -0.012 0.000 1.072 60 V CA 2.045 64.339 62.300 -0.010 0.000 1.084 60 V CB -0.662 31.166 31.823 0.009 0.000 0.676 60 V HN 0.394 nan 8.190 nan 0.000 0.469 61 R N 0.637 121.242 120.500 0.176 0.000 2.193 61 R HA -0.074 4.266 4.340 0.000 0.000 0.213 61 R C 2.406 178.747 176.300 0.068 0.000 1.055 61 R CA 1.046 57.274 56.100 0.213 0.000 0.995 61 R CB 0.033 30.574 30.300 0.402 0.000 0.893 61 R HN 0.663 nan 8.270 nan 0.000 0.459 62 R N -0.479 120.039 120.500 0.030 0.000 2.225 62 R HA 0.115 4.455 4.340 0.000 0.000 0.194 62 R C 2.189 178.492 176.300 0.006 0.000 0.957 62 R CA 0.405 56.492 56.100 -0.022 0.000 1.042 62 R CB -0.693 29.547 30.300 -0.100 0.000 1.004 62 R HN 0.212 nan 8.270 nan 0.000 0.509 63 I N 0.634 121.240 120.570 0.060 0.000 2.454 63 I HA -0.245 3.925 4.170 0.000 0.000 0.254 63 I C 1.057 177.237 176.117 0.105 0.000 1.156 63 I CA 1.468 62.815 61.300 0.080 0.000 1.433 63 I CB 0.120 38.192 38.000 0.120 0.000 1.082 63 I HN 0.073 nan 8.210 nan 0.000 0.432 64 Y N 0.527 120.751 120.300 -0.125 0.000 2.353 64 Y HA 0.288 4.838 4.550 -0.000 0.000 0.294 64 Y C 2.121 177.958 175.900 -0.105 0.000 1.135 64 Y CA 0.663 58.679 58.100 -0.140 0.000 1.176 64 Y CB -0.245 38.098 38.460 -0.196 0.000 1.124 64 Y HN 0.271 nan 8.280 nan 0.000 0.537 65 G N -0.815 108.041 108.800 0.093 0.000 2.617 65 G HA2 -0.239 3.721 3.960 0.000 0.000 0.197 65 G HA3 -0.239 3.721 3.960 0.000 0.000 0.197 65 G C -0.068 174.875 174.900 0.072 0.000 1.017 65 G CA -0.182 44.952 45.100 0.057 0.000 0.713 65 G HN 0.260 nan 8.290 nan 0.000 0.481 66 V N 3.373 123.325 119.914 0.063 0.000 2.583 66 V HA 0.343 4.463 4.120 0.000 0.000 0.302 66 V C 1.254 177.429 176.094 0.135 0.000 1.033 66 V CA 0.480 62.834 62.300 0.090 0.000 1.194 66 V CB 0.033 31.874 31.823 0.030 0.000 0.879 66 V HN 0.422 nan 8.190 nan 0.000 0.482 67 L N 5.201 126.516 121.223 0.154 0.000 2.475 67 L HA 0.282 4.622 4.340 0.000 0.000 0.212 67 L C 1.664 178.677 176.870 0.239 0.000 1.204 67 L CA 0.675 55.615 54.840 0.167 0.000 0.843 67 L CB -0.069 42.066 42.059 0.128 0.000 1.360 67 L HN 0.845 nan 8.230 nan 0.000 0.527 68 E N 0.105 120.422 120.200 0.196 0.000 1.999 68 E HA -0.194 4.156 4.350 0.000 0.000 0.194 68 E C 2.117 178.825 176.600 0.180 0.000 0.995 68 E CA 1.325 57.850 56.400 0.207 0.000 0.825 68 E CB -0.186 29.595 29.700 0.135 0.000 0.777 68 E HN 0.364 nan 8.360 nan 0.000 0.459 69 R N 0.663 121.226 120.500 0.104 0.000 2.159 69 R HA -0.241 4.099 4.340 0.000 0.000 0.252 69 R C 2.485 178.805 176.300 0.033 0.000 1.144 69 R CA 2.495 58.626 56.100 0.052 0.000 0.961 69 R CB -0.816 29.504 30.300 0.033 0.000 0.877 69 R HN 0.491 nan 8.270 nan 0.000 0.444 70 Q N -1.339 118.489 119.800 0.048 0.000 2.079 70 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 70 Q C 2.084 178.070 176.000 -0.022 0.000 0.974 70 Q CA 1.697 57.471 55.803 -0.050 0.000 0.840 70 Q CB -0.247 28.482 28.738 -0.015 0.000 0.898 70 Q HN 0.542 nan 8.270 nan 0.000 0.430 71 F N 0.470 120.466 119.950 0.077 0.000 2.146 71 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 71 F C 2.504 178.388 175.800 0.138 0.000 1.096 71 F CA 0.874 59.042 58.000 0.280 0.000 1.275 71 F CB 0.116 39.279 39.000 0.272 0.000 1.008 71 F HN 0.078 nan 8.300 nan 0.000 0.480 72 R N 1.147 121.749 120.500 0.169 0.000 2.139 72 R HA -0.208 4.132 4.340 0.000 0.000 0.243 72 R C 1.681 177.903 176.300 -0.129 0.000 1.145 72 R CA 2.041 58.005 56.100 -0.227 0.000 0.976 72 R CB -0.499 29.696 30.300 -0.175 0.000 0.866 72 R HN 0.274 nan 8.270 nan 0.000 0.449 73 N N -0.990 117.676 118.700 -0.057 0.000 2.300 73 N HA -0.120 4.620 4.740 0.000 0.000 0.179 73 N C 1.299 176.795 175.510 -0.025 0.000 1.016 73 N CA 1.049 54.041 53.050 -0.097 0.000 0.876 73 N CB -0.277 38.097 38.487 -0.188 0.000 0.979 73 N HN 0.245 nan 8.380 nan 0.000 0.432 74 Y N 0.638 121.018 120.300 0.134 0.000 2.128 74 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 74 Y C 2.449 178.437 175.900 0.146 0.000 1.154 74 Y CA 1.079 59.266 58.100 0.145 0.000 1.149 74 Y CB -1.009 37.581 38.460 0.218 0.000 0.976 74 Y HN 0.142 nan 8.280 nan 0.000 0.505 75 Y N 1.128 121.573 120.300 0.241 0.000 2.114 75 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 75 Y C 2.509 178.413 175.900 0.007 0.000 1.143 75 Y CA 2.106 60.269 58.100 0.105 0.000 1.135 75 Y CB -0.543 37.903 38.460 -0.024 0.000 0.980 75 Y HN 0.026 nan 8.280 nan 0.000 0.499 76 K N 0.066 120.403 120.400 -0.104 0.000 2.293 76 K HA -0.236 4.084 4.320 0.000 0.000 0.204 76 K C 1.952 178.438 176.600 -0.190 0.000 1.045 76 K CA 1.648 57.823 56.287 -0.186 0.000 0.933 76 K CB -0.078 32.378 32.500 -0.074 0.000 0.736 76 K HN 0.393 nan 8.250 nan 0.000 0.463 77 E N -0.099 120.028 120.200 -0.120 0.000 2.042 77 E HA -0.025 4.325 4.350 0.000 0.000 0.189 77 E C 1.700 178.233 176.600 -0.112 0.000 0.974 77 E CA 0.922 57.275 56.400 -0.078 0.000 0.806 77 E CB -0.068 29.634 29.700 0.002 0.000 0.769 77 E HN 0.364 nan 8.360 nan 0.000 0.451 78 A N 0.761 123.505 122.820 -0.127 0.000 2.259 78 A HA -0.021 4.299 4.320 0.000 0.000 0.212 78 A C 1.974 179.431 177.584 -0.211 0.000 1.178 78 A CA 1.430 53.391 52.037 -0.127 0.000 0.734 78 A CB -0.307 18.651 19.000 -0.070 0.000 0.774 78 A HN 0.206 nan 8.150 nan 0.000 0.481 79 A N -0.183 122.448 122.820 -0.316 0.000 2.238 79 A HA 0.184 4.504 4.320 0.000 0.000 0.210 79 A C 1.936 179.430 177.584 -0.150 0.000 1.179 79 A CA 0.710 52.574 52.037 -0.290 0.000 0.827 79 A CB -0.109 18.637 19.000 -0.423 0.000 0.856 79 A HN 0.697 nan 8.150 nan 0.000 0.488 80 R N -1.416 119.013 120.500 -0.119 0.000 2.310 80 R HA 0.394 4.734 4.340 0.000 0.000 0.199 80 R C -0.022 176.246 176.300 -0.054 0.000 0.891 80 R CA -0.384 55.671 56.100 -0.074 0.000 1.060 80 R CB -0.479 29.782 30.300 -0.066 0.000 1.188 80 R HN 0.252 nan 8.270 nan 0.000 0.607 81 L N 3.116 124.307 121.223 -0.054 0.000 2.525 81 L HA 0.063 4.403 4.340 0.000 0.000 0.278 81 L C 0.854 177.706 176.870 -0.030 0.000 1.218 81 L CA 0.130 54.949 54.840 -0.036 0.000 0.878 81 L CB 0.587 42.628 42.059 -0.031 0.000 1.127 81 L HN 0.239 nan 8.230 nan 0.000 0.492 82 K N 2.265 122.653 120.400 -0.021 0.000 2.442 82 K HA -0.108 4.212 4.320 0.000 0.000 0.200 82 K C 1.260 177.853 176.600 -0.013 0.000 1.045 82 K CA 0.746 57.023 56.287 -0.015 0.000 0.937 82 K CB -0.228 32.266 32.500 -0.011 0.000 0.757 82 K HN 0.866 nan 8.250 nan 0.000 0.474 83 G N 1.640 110.432 108.800 -0.014 0.000 2.481 83 G HA2 -0.077 3.883 3.960 0.000 0.000 0.251 83 G HA3 -0.077 3.883 3.960 0.000 0.000 0.251 83 G C -0.432 174.463 174.900 -0.009 0.000 1.492 83 G CA -0.421 44.674 45.100 -0.010 0.000 1.060 83 G HN 0.325 nan 8.290 nan 0.000 0.553 84 N N -1.893 116.805 118.700 -0.003 0.000 2.446 84 N HA 0.259 4.999 4.740 0.000 0.000 0.265 84 N C 1.027 176.542 175.510 0.009 0.000 0.975 84 N CA 0.076 53.129 53.050 0.005 0.000 0.928 84 N CB 1.540 40.035 38.487 0.013 0.000 1.160 84 N HN 0.200 nan 8.380 nan 0.000 0.495 85 T N 1.900 116.455 114.554 0.002 0.000 2.684 85 T HA -0.220 4.130 4.350 0.000 0.000 0.267 85 T C 1.679 176.417 174.700 0.062 0.000 1.032 85 T CA 2.017 64.119 62.100 0.003 0.000 1.155 85 T CB -0.833 68.035 68.868 -0.000 0.000 0.857 85 T HN 0.752 nan 8.240 nan 0.000 0.457 86 G N 1.343 110.186 108.800 0.072 0.000 2.552 86 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 86 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 86 G C 1.423 176.360 174.900 0.061 0.000 1.240 86 G CA 1.002 46.152 45.100 0.084 0.000 0.796 86 G HN 0.563 nan 8.290 nan 0.000 0.568 87 E N 0.648 120.871 120.200 0.038 0.000 2.106 87 E HA -0.097 4.253 4.350 0.000 0.000 0.192 87 E C 2.525 179.130 176.600 0.007 0.000 0.984 87 E CA 0.722 57.133 56.400 0.019 0.000 0.806 87 E CB -0.111 29.594 29.700 0.009 0.000 0.750 87 E HN 0.292 nan 8.360 nan 0.000 0.458 88 N N 1.195 119.902 118.700 0.011 0.000 2.023 88 N HA -0.235 4.505 4.740 0.000 0.000 0.200 88 N C 1.751 177.266 175.510 0.008 0.000 1.048 88 N CA 1.100 54.152 53.050 0.003 0.000 0.872 88 N CB -0.654 37.832 38.487 -0.001 0.000 1.070 88 N HN 0.064 nan 8.380 nan 0.000 0.441 89 L N 0.230 121.479 121.223 0.044 0.000 1.997 89 L HA -0.134 4.206 4.340 0.000 0.000 0.216 89 L C 1.944 178.798 176.870 -0.026 0.000 1.074 89 L CA 1.495 56.375 54.840 0.068 0.000 0.763 89 L CB -0.740 41.440 42.059 0.202 0.000 0.890 89 L HN 0.233 nan 8.230 nan 0.000 0.434 90 L N -0.520 120.696 121.223 -0.012 0.000 2.353 90 L HA -0.063 4.277 4.340 0.000 0.000 0.220 90 L C 2.097 178.934 176.870 -0.056 0.000 1.133 90 L CA 1.834 56.645 54.840 -0.049 0.000 0.798 90 L CB -1.021 41.031 42.059 -0.011 0.000 0.922 90 L HN 0.413 nan 8.230 nan 0.000 0.445 91 A N -2.397 120.389 122.820 -0.058 0.000 2.288 91 A HA 0.169 4.489 4.320 0.000 0.000 0.216 91 A C 1.881 179.422 177.584 -0.072 0.000 1.199 91 A CA -0.022 51.972 52.037 -0.072 0.000 0.891 91 A CB -0.199 18.760 19.000 -0.068 0.000 0.923 91 A HN 0.264 nan 8.150 nan 0.000 0.500 92 L N 0.325 121.495 121.223 -0.088 0.000 1.973 92 L HA -0.105 4.235 4.340 0.000 0.000 0.208 92 L C 2.235 178.972 176.870 -0.222 0.000 1.073 92 L CA 2.198 56.972 54.840 -0.109 0.000 0.746 92 L CB -1.179 40.836 42.059 -0.074 0.000 0.891 92 L HN 0.485 nan 8.230 nan 0.000 0.433 93 L N -0.889 120.090 121.223 -0.408 0.000 2.362 93 L HA -0.062 4.278 4.340 0.000 0.000 0.219 93 L C 2.148 179.022 176.870 0.008 0.000 1.134 93 L CA 1.157 55.744 54.840 -0.422 0.000 0.807 93 L CB -1.475 40.169 42.059 -0.692 0.000 0.927 93 L HN 0.176 nan 8.230 nan 0.000 0.447 94 E N 0.936 121.162 120.200 0.043 0.000 2.478 94 E HA -0.021 4.329 4.350 0.000 0.000 0.198 94 E C 2.168 178.792 176.600 0.041 0.000 1.046 94 E CA 0.889 57.342 56.400 0.089 0.000 0.870 94 E CB -0.341 29.355 29.700 -0.008 0.000 0.818 94 E HN 0.464 nan 8.360 nan 0.000 0.527 95 G N -0.265 108.524 108.800 -0.019 0.000 2.744 95 G HA2 -0.054 3.906 3.960 0.000 0.000 0.211 95 G HA3 -0.054 3.906 3.960 0.000 0.000 0.211 95 G C 0.315 175.192 174.900 -0.038 0.000 1.146 95 G CA -0.455 44.604 45.100 -0.069 0.000 0.787 95 G HN 0.075 nan 8.290 nan 0.000 0.534 96 R N 0.565 121.070 120.500 0.008 0.000 2.485 96 R HA 0.034 4.374 4.340 0.000 0.000 0.304 96 R C 1.358 177.714 176.300 0.093 0.000 0.934 96 R CA -0.525 55.613 56.100 0.064 0.000 1.102 96 R CB 0.648 30.989 30.300 0.068 0.000 0.906 96 R HN 0.173 nan 8.270 nan 0.000 0.407 97 L N 4.389 125.701 121.223 0.149 0.000 2.013 97 L HA -0.284 4.056 4.340 0.000 0.000 0.212 97 L C 1.937 178.888 176.870 0.135 0.000 1.073 97 L CA 2.353 57.289 54.840 0.161 0.000 0.753 97 L CB -0.558 41.628 42.059 0.211 0.000 0.890 97 L HN 0.791 nan 8.230 nan 0.000 0.432 98 D N -1.305 119.170 120.400 0.125 0.000 2.182 98 D HA -0.282 4.358 4.640 0.000 0.000 0.201 98 D C 1.831 178.197 176.300 0.110 0.000 0.986 98 D CA 1.724 55.791 54.000 0.112 0.000 0.847 98 D CB -0.880 39.972 40.800 0.087 0.000 0.942 98 D HN 0.574 nan 8.370 nan 0.000 0.467 99 N N 0.242 118.992 118.700 0.084 0.000 2.142 99 N HA -0.132 4.608 4.740 0.000 0.000 0.186 99 N C 1.833 177.446 175.510 0.171 0.000 1.023 99 N CA 1.347 54.436 53.050 0.064 0.000 0.852 99 N CB -0.198 38.292 38.487 0.004 0.000 0.998 99 N HN 0.059 nan 8.380 nan 0.000 0.424 100 V N -0.186 119.829 119.914 0.167 0.000 2.261 100 V HA -0.181 3.939 4.120 0.000 0.000 0.246 100 V C 2.269 178.443 176.094 0.133 0.000 1.047 100 V CA 1.407 63.831 62.300 0.207 0.000 1.015 100 V CB -0.455 31.469 31.823 0.169 0.000 0.642 100 V HN 0.219 nan 8.190 nan 0.000 0.446 101 V N -0.772 119.225 119.914 0.138 0.000 2.380 101 V HA -0.334 3.786 4.120 0.000 0.000 0.251 101 V C 2.165 178.244 176.094 -0.027 0.000 1.063 101 V CA 2.664 65.032 62.300 0.113 0.000 1.055 101 V CB -0.799 31.206 31.823 0.303 0.000 0.657 101 V HN 0.729 nan 8.190 nan 0.000 0.455 102 Y N 1.450 121.730 120.300 -0.035 0.000 2.097 102 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 102 Y C 2.744 178.570 175.900 -0.123 0.000 1.152 102 Y CA 1.865 59.928 58.100 -0.061 0.000 1.136 102 Y CB -0.318 38.123 38.460 -0.031 0.000 0.975 102 Y HN 0.095 nan 8.280 nan 0.000 0.498 103 R N -0.348 120.081 120.500 -0.117 0.000 2.083 103 R HA -0.196 4.144 4.340 0.000 0.000 0.237 103 R C 2.278 178.361 176.300 -0.362 0.000 1.137 103 R CA 1.611 57.577 56.100 -0.223 0.000 0.951 103 R CB -1.089 29.229 30.300 0.030 0.000 0.851 103 R HN 0.430 nan 8.270 nan 0.000 0.434 104 M N -0.927 118.443 119.600 -0.384 0.000 2.124 104 M HA -0.218 4.262 4.480 0.000 0.000 0.253 104 M C 1.533 177.393 176.300 -0.733 0.000 1.077 104 M CA 2.441 57.353 55.300 -0.647 0.000 1.085 104 M CB -0.880 31.013 32.600 -1.178 0.000 1.320 104 M HN 0.571 nan 8.290 nan 0.000 0.404 105 G N -2.410 105.946 108.800 -0.741 0.000 2.672 105 G HA2 -0.121 3.839 3.960 0.000 0.000 0.197 105 G HA3 -0.121 3.839 3.960 0.000 0.000 0.197 105 G C -0.083 174.680 174.900 -0.229 0.000 0.995 105 G CA -0.386 44.448 45.100 -0.444 0.000 0.754 105 G HN 0.270 nan 8.290 nan 0.000 0.505 106 F N 1.590 121.502 119.950 -0.064 0.000 2.410 106 F HA 0.624 5.151 4.527 0.000 0.000 0.334 106 F C 1.322 177.113 175.800 -0.015 0.000 1.134 106 F CA -0.456 57.526 58.000 -0.031 0.000 1.227 106 F CB 0.034 39.032 39.000 -0.005 0.000 1.194 106 F HN 1.016 nan 8.300 nan 0.000 0.571 107 G N 0.200 109.112 108.800 0.187 0.000 2.916 107 G HA2 0.147 4.107 3.960 0.000 0.000 0.533 107 G HA3 0.147 4.107 3.960 0.000 0.000 0.533 107 G C 0.369 175.317 174.900 0.080 0.000 1.516 107 G CA -0.170 45.004 45.100 0.123 0.000 0.944 107 G HN 1.226 nan 8.290 nan 0.000 0.555 108 A N -0.476 122.398 122.820 0.090 0.000 1.920 108 A HA 0.661 4.981 4.320 0.000 0.000 0.209 108 A C 1.628 179.349 177.584 0.229 0.000 1.229 108 A CA 2.305 54.388 52.037 0.077 0.000 0.671 108 A CB -0.158 18.867 19.000 0.042 0.000 0.886 108 A HN 2.424 nan 8.150 nan 0.000 0.461 109 T N -4.310 110.372 114.554 0.213 0.000 2.924 109 T HA 0.556 4.906 4.350 0.000 0.000 0.291 109 T C 0.498 175.218 174.700 0.033 0.000 1.045 109 T CA -0.609 61.585 62.100 0.157 0.000 1.015 109 T CB 1.871 70.761 68.868 0.037 0.000 1.103 109 T HN 0.161 nan 8.240 nan 0.000 0.496 110 R N 0.647 120.948 120.500 -0.331 0.000 2.140 110 R HA -0.147 4.193 4.340 0.000 0.000 0.250 110 R C 2.644 178.911 176.300 -0.054 0.000 1.150 110 R CA 2.107 58.057 56.100 -0.250 0.000 0.966 110 R CB -1.027 29.050 30.300 -0.372 0.000 0.869 110 R HN 0.848 nan 8.270 nan 0.000 0.445 111 A N 0.386 123.183 122.820 -0.038 0.000 1.877 111 A HA -0.238 4.082 4.320 0.000 0.000 0.216 111 A C 2.059 179.650 177.584 0.013 0.000 1.186 111 A CA 1.672 53.710 52.037 0.002 0.000 0.620 111 A CB -0.556 18.452 19.000 0.013 0.000 0.822 111 A HN 0.478 nan 8.150 nan 0.000 0.443 112 E N -0.262 119.953 120.200 0.025 0.000 2.153 112 E HA -0.108 4.242 4.350 0.000 0.000 0.194 112 E C 2.017 178.648 176.600 0.050 0.000 0.988 112 E CA 0.976 57.392 56.400 0.027 0.000 0.811 112 E CB -0.219 29.508 29.700 0.045 0.000 0.746 112 E HN 0.551 nan 8.360 nan 0.000 0.466 113 A N 1.273 124.149 122.820 0.094 0.000 1.929 113 A HA -0.124 4.196 4.320 0.000 0.000 0.216 113 A C 2.170 179.812 177.584 0.096 0.000 1.176 113 A CA 1.212 53.329 52.037 0.133 0.000 0.628 113 A CB -0.459 18.661 19.000 0.200 0.000 0.816 113 A HN 0.206 nan 8.150 nan 0.000 0.444 114 R N -0.345 120.195 120.500 0.067 0.000 2.091 114 R HA -0.227 4.113 4.340 0.000 0.000 0.238 114 R C 2.377 178.705 176.300 0.047 0.000 1.136 114 R CA 1.976 58.112 56.100 0.060 0.000 0.959 114 R CB -0.332 29.996 30.300 0.047 0.000 0.856 114 R HN 0.707 nan 8.270 nan 0.000 0.437 115 Q N 0.444 120.244 119.800 0.001 0.000 2.084 115 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 115 Q C 2.213 178.207 176.000 -0.010 0.000 0.978 115 Q CA 1.635 57.393 55.803 -0.075 0.000 0.844 115 Q CB -0.082 28.523 28.738 -0.221 0.000 0.898 115 Q HN 0.451 nan 8.270 nan 0.000 0.426 116 L N -0.080 121.153 121.223 0.016 0.000 2.043 116 L HA -0.237 4.103 4.340 0.000 0.000 0.212 116 L C 2.357 179.259 176.870 0.053 0.000 1.075 116 L CA 1.088 55.950 54.840 0.036 0.000 0.752 116 L CB -0.704 41.384 42.059 0.048 0.000 0.891 116 L HN 0.178 nan 8.230 nan 0.000 0.432 117 V N -1.132 118.820 119.914 0.062 0.000 2.221 117 V HA -0.287 3.833 4.120 0.000 0.000 0.240 117 V C 2.574 178.710 176.094 0.070 0.000 1.041 117 V CA 1.961 64.293 62.300 0.053 0.000 0.991 117 V CB -0.867 30.994 31.823 0.062 0.000 0.634 117 V HN 0.436 nan 8.190 nan 0.000 0.450 118 S N -0.215 115.548 115.700 0.104 0.000 2.377 118 S HA -0.315 4.155 4.470 0.000 0.000 0.224 118 S C 1.862 176.555 174.600 0.155 0.000 1.042 118 S CA 2.282 60.562 58.200 0.134 0.000 1.086 118 S CB -0.629 62.684 63.200 0.188 0.000 0.995 118 S HN 0.752 nan 8.310 nan 0.000 0.428 119 H N 1.284 120.361 119.070 0.011 0.000 2.567 119 H HA 0.318 4.874 4.556 0.000 0.000 0.281 119 H C 0.248 175.573 175.328 -0.005 0.000 1.055 119 H CA 0.722 56.773 56.048 0.005 0.000 1.185 119 H CB -0.658 29.109 29.762 0.007 0.000 1.325 119 H HN 0.368 nan 8.280 nan 0.000 0.622 120 K N -1.297 119.153 120.400 0.083 0.000 6.958 120 K HA -0.132 4.188 4.320 0.000 0.000 0.740 120 K C 0.203 176.815 176.600 0.020 0.000 2.386 120 K CA 0.722 57.026 56.287 0.028 0.000 1.731 120 K CB -0.829 31.673 32.500 0.003 0.000 1.907 120 K HN 0.443 nan 8.250 nan 0.000 0.304 121 A N 1.971 124.785 122.820 -0.010 0.000 2.407 121 A HA 0.180 4.500 4.320 0.000 0.000 0.191 121 A C -0.590 176.945 177.584 -0.082 0.000 2.583 121 A CA -0.282 51.731 52.037 -0.040 0.000 1.367 121 A CB 0.472 19.456 19.000 -0.027 0.000 0.898 121 A HN 0.275 nan 8.150 nan 0.000 0.446 122 I N 1.805 122.337 120.570 -0.063 0.000 2.530 122 I HA 0.661 4.831 4.170 0.000 0.000 0.297 122 I C -0.219 175.850 176.117 -0.080 0.000 1.011 122 I CA -0.714 60.538 61.300 -0.080 0.000 1.107 122 I CB 1.250 39.233 38.000 -0.028 0.000 1.285 122 I HN 0.522 nan 8.210 nan 0.000 0.436 123 M N 5.766 125.317 119.600 -0.083 0.000 2.224 123 M HA 0.596 5.076 4.480 0.000 0.000 0.281 123 M C -0.928 175.329 176.300 -0.072 0.000 1.025 123 M CA -0.934 54.315 55.300 -0.085 0.000 0.954 123 M CB 1.903 34.464 32.600 -0.065 0.000 1.639 123 M HN 0.227 nan 8.290 nan 0.000 0.461 124 V N 1.393 121.239 119.914 -0.113 0.000 2.509 124 V HA 0.452 4.572 4.120 0.000 0.000 0.284 124 V C 0.567 176.647 176.094 -0.023 0.000 1.047 124 V CA -0.456 61.800 62.300 -0.074 0.000 0.952 124 V CB 1.001 32.729 31.823 -0.159 0.000 0.988 124 V HN 1.089 nan 8.190 nan 0.000 0.469 125 N N 3.222 121.934 118.700 0.021 0.000 2.666 125 N HA -0.261 4.479 4.740 0.000 0.000 0.248 125 N C 0.955 176.476 175.510 0.019 0.000 1.118 125 N CA 1.836 54.907 53.050 0.035 0.000 0.722 125 N CB -1.471 37.047 38.487 0.052 0.000 1.050 125 N HN 1.867 nan 8.380 nan 0.000 0.550 126 G N -0.809 107.992 108.800 0.003 0.000 2.698 126 G HA2 -0.259 3.701 3.960 0.000 0.000 0.200 126 G HA3 -0.259 3.701 3.960 0.000 0.000 0.200 126 G C -0.096 174.794 174.900 -0.017 0.000 2.083 126 G CA -0.022 45.077 45.100 -0.003 0.000 1.629 126 G HN 0.498 nan 8.290 nan 0.000 0.565 127 R N 0.828 121.318 120.500 -0.017 0.000 2.861 127 R HA 0.551 4.891 4.340 0.000 0.000 0.268 127 R C 0.491 176.760 176.300 -0.052 0.000 1.027 127 R CA 0.331 56.415 56.100 -0.026 0.000 1.163 127 R CB 0.427 30.717 30.300 -0.017 0.000 1.060 127 R HN 0.776 nan 8.270 nan 0.000 0.483 128 V N 1.103 120.986 119.914 -0.051 0.000 2.743 128 V HA 0.579 4.699 4.120 0.000 0.000 0.301 128 V C -0.607 175.432 176.094 -0.091 0.000 1.057 128 V CA -0.520 61.740 62.300 -0.067 0.000 1.006 128 V CB 1.588 33.383 31.823 -0.047 0.000 1.024 128 V HN 0.434 nan 8.190 nan 0.000 0.473 129 V N 5.206 125.049 119.914 -0.118 0.000 2.971 129 V HA 0.491 4.611 4.120 0.000 0.000 0.309 129 V C -0.214 175.831 176.094 -0.082 0.000 1.130 129 V CA -0.258 61.954 62.300 -0.146 0.000 0.964 129 V CB 2.077 33.683 31.823 -0.363 0.000 1.029 129 V HN 1.012 nan 8.190 nan 0.000 0.427 130 N N 1.955 120.635 118.700 -0.034 0.000 2.466 130 N HA 0.397 5.137 4.740 0.000 0.000 0.272 130 N C -0.981 174.556 175.510 0.046 0.000 1.455 130 N CA -0.464 52.593 53.050 0.012 0.000 0.875 130 N CB 0.596 39.095 38.487 0.020 0.000 1.372 130 N HN 0.542 nan 8.380 nan 0.000 0.492 131 I N 1.310 121.917 120.570 0.061 0.000 2.405 131 I HA 0.335 4.505 4.170 0.000 0.000 0.280 131 I C 1.325 177.530 176.117 0.146 0.000 1.027 131 I CA -0.667 60.701 61.300 0.113 0.000 1.161 131 I CB 1.573 39.669 38.000 0.159 0.000 1.300 131 I HN 0.196 nan 8.210 nan 0.000 0.463 132 A N 4.280 127.172 122.820 0.120 0.000 1.903 132 A HA -0.223 4.097 4.320 0.000 0.000 0.219 132 A C 2.060 179.737 177.584 0.155 0.000 1.191 132 A CA 2.419 54.531 52.037 0.125 0.000 0.638 132 A CB -0.572 18.491 19.000 0.105 0.000 0.823 132 A HN 0.759 nan 8.150 nan 0.000 0.451 133 S N -1.811 113.981 115.700 0.154 0.000 2.906 133 S HA 0.135 4.605 4.470 0.000 0.000 0.234 133 S C 0.116 174.810 174.600 0.156 0.000 0.973 133 S CA -0.415 57.884 58.200 0.166 0.000 1.036 133 S CB -0.883 62.397 63.200 0.133 0.000 0.798 133 S HN 0.418 nan 8.310 nan 0.000 0.498 134 Y N 2.478 122.812 120.300 0.056 0.000 2.465 134 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 134 Y C 0.419 176.329 175.900 0.017 0.000 1.102 134 Y CA -0.566 57.554 58.100 0.032 0.000 1.358 134 Y CB 0.481 38.955 38.460 0.022 0.000 1.213 134 Y HN 0.206 nan 8.280 nan 0.000 0.525 135 Q N 4.792 124.321 119.800 -0.451 0.000 2.307 135 Q HA 0.324 4.664 4.340 0.000 0.000 0.259 135 Q C -1.302 174.476 176.000 -0.371 0.000 0.998 135 Q CA -0.238 55.386 55.803 -0.298 0.000 0.923 135 Q CB 0.557 29.152 28.738 -0.237 0.000 1.196 135 Q HN 0.604 nan 8.270 nan 0.000 0.416 136 V N 4.053 123.866 119.914 -0.168 0.000 2.408 136 V HA 0.273 4.393 4.120 0.000 0.000 0.267 136 V C 0.135 176.024 176.094 -0.343 0.000 1.047 136 V CA -0.374 61.817 62.300 -0.182 0.000 0.937 136 V CB 0.924 32.548 31.823 -0.332 0.000 0.999 136 V HN 0.807 nan 8.190 nan 0.000 0.472 137 S N 7.759 123.360 115.700 -0.165 0.000 2.645 137 S HA 0.413 4.883 4.470 0.000 0.000 0.266 137 S C -2.186 172.434 174.600 0.032 0.000 1.258 137 S CA -0.840 57.320 58.200 -0.067 0.000 0.990 137 S CB 0.867 64.069 63.200 0.004 0.000 0.967 137 S HN 0.693 nan 8.310 nan 0.000 0.556 138 P HA 0.052 nan 4.420 nan 0.000 0.272 138 P C 0.419 177.904 177.300 0.307 0.000 1.230 138 P CA 0.055 63.439 63.100 0.474 0.000 0.788 138 P CB 0.299 32.171 31.700 0.287 0.000 0.949 139 N N -0.702 118.187 118.700 0.316 0.000 2.951 139 N HA -0.156 4.584 4.740 0.000 0.000 0.218 139 N C -0.679 174.952 175.510 0.202 0.000 0.858 139 N CA 1.127 54.299 53.050 0.202 0.000 1.050 139 N CB -1.465 37.102 38.487 0.133 0.000 1.012 139 N HN 0.442 nan 8.380 nan 0.000 0.611 140 D N 1.429 121.965 120.400 0.228 0.000 2.450 140 D HA 0.139 4.779 4.640 0.000 0.000 0.247 140 D C 0.667 177.082 176.300 0.192 0.000 1.162 140 D CA 0.279 54.380 54.000 0.168 0.000 0.879 140 D CB 1.053 41.921 40.800 0.114 0.000 1.163 140 D HN 0.248 nan 8.370 nan 0.000 0.472 141 V N 1.128 121.125 119.914 0.139 0.000 2.270 141 V HA 0.239 4.359 4.120 0.000 0.000 0.263 141 V C 0.590 176.755 176.094 0.118 0.000 1.066 141 V CA -1.060 61.322 62.300 0.136 0.000 0.857 141 V CB 0.418 32.302 31.823 0.102 0.000 1.099 141 V HN 0.286 nan 8.190 nan 0.000 0.476 142 V N 3.155 123.160 119.914 0.152 0.000 2.740 142 V HA 0.779 4.899 4.120 0.000 0.000 0.303 142 V C 0.406 176.590 176.094 0.149 0.000 1.054 142 V CA 0.789 63.175 62.300 0.143 0.000 1.106 142 V CB 0.691 32.642 31.823 0.213 0.000 0.957 142 V HN 1.329 nan 8.190 nan 0.000 0.486 143 S N 4.846 120.575 115.700 0.048 0.000 2.579 143 S HA 0.705 5.175 4.470 0.000 0.000 0.272 143 S C -0.737 173.761 174.600 -0.169 0.000 1.141 143 S CA -0.780 57.396 58.200 -0.040 0.000 0.843 143 S CB 1.772 64.959 63.200 -0.022 0.000 1.122 143 S HN 1.283 nan 8.310 nan 0.000 0.468 144 I N 1.407 121.799 120.570 -0.297 0.000 2.488 144 I HA 0.463 4.633 4.170 0.000 0.000 0.299 144 I C 0.157 176.171 176.117 -0.173 0.000 0.984 144 I CA -1.091 60.020 61.300 -0.314 0.000 1.250 144 I CB 1.114 38.826 38.000 -0.480 0.000 1.389 144 I HN 0.726 nan 8.210 nan 0.000 0.488 145 R N 4.342 124.764 120.500 -0.131 0.000 2.623 145 R HA 0.002 4.342 4.340 0.000 0.000 0.271 145 R C 0.612 176.866 176.300 -0.077 0.000 1.043 145 R CA -0.169 55.880 56.100 -0.084 0.000 1.083 145 R CB 0.309 30.571 30.300 -0.063 0.000 0.974 145 R HN 0.616 nan 8.270 nan 0.000 0.436 146 E N 2.035 122.201 120.200 -0.057 0.000 2.510 146 E HA -0.193 4.157 4.350 0.000 0.000 0.202 146 E C 0.589 177.166 176.600 -0.039 0.000 1.072 146 E CA 1.234 57.606 56.400 -0.046 0.000 0.883 146 E CB -0.117 29.562 29.700 -0.034 0.000 0.818 146 E HN 0.563 nan 8.360 nan 0.000 0.548 147 K N -0.834 119.543 120.400 -0.039 0.000 2.399 147 K HA 0.452 4.772 4.320 0.000 0.000 0.196 147 K C 1.826 178.407 176.600 -0.032 0.000 1.103 147 K CA 0.506 56.775 56.287 -0.030 0.000 0.986 147 K CB -0.129 32.357 32.500 -0.024 0.000 0.952 147 K HN 0.072 nan 8.250 nan 0.000 0.541 148 A N 2.923 125.716 122.820 -0.045 0.000 1.878 148 A HA -0.094 4.226 4.320 0.000 0.000 0.213 148 A C 1.930 179.481 177.584 -0.055 0.000 1.192 148 A CA 1.346 53.355 52.037 -0.047 0.000 0.619 148 A CB -0.513 18.449 19.000 -0.062 0.000 0.837 148 A HN 0.419 nan 8.150 nan 0.000 0.446 149 K N -0.195 120.160 120.400 -0.076 0.000 2.293 149 K HA -0.205 4.115 4.320 0.000 0.000 0.204 149 K C 1.268 177.842 176.600 -0.043 0.000 1.045 149 K CA 1.500 57.743 56.287 -0.073 0.000 0.933 149 K CB -0.255 32.196 32.500 -0.082 0.000 0.736 149 K HN 0.144 nan 8.250 nan 0.000 0.463 150 K N 1.791 122.170 120.400 -0.034 0.000 2.360 150 K HA -0.101 4.219 4.320 0.000 0.000 0.201 150 K C 0.944 177.534 176.600 -0.017 0.000 1.046 150 K CA 0.946 57.219 56.287 -0.022 0.000 0.945 150 K CB -0.227 32.261 32.500 -0.019 0.000 0.750 150 K HN 0.678 nan 8.250 nan 0.000 0.464 151 Q N -0.126 119.663 119.800 -0.018 0.000 2.288 151 Q HA 0.203 4.543 4.340 0.000 0.000 0.254 151 Q C 0.234 176.229 176.000 -0.009 0.000 0.932 151 Q CA -0.029 55.767 55.803 -0.011 0.000 0.902 151 Q CB 1.353 30.085 28.738 -0.009 0.000 1.203 151 Q HN -0.215 nan 8.270 nan 0.000 0.415 152 S N 2.011 117.708 115.700 -0.005 0.000 2.447 152 S HA -0.159 4.311 4.470 0.000 0.000 0.233 152 S C 1.572 176.173 174.600 0.002 0.000 1.006 152 S CA 1.067 59.266 58.200 -0.002 0.000 0.957 152 S CB -0.298 62.901 63.200 -0.002 0.000 0.773 152 S HN 0.767 nan 8.310 nan 0.000 0.507 153 R N 1.560 122.062 120.500 0.002 0.000 2.115 153 R HA -0.185 4.155 4.340 0.000 0.000 0.239 153 R C 1.988 178.300 176.300 0.020 0.000 1.133 153 R CA 2.439 58.544 56.100 0.008 0.000 0.935 153 R CB -0.716 29.587 30.300 0.005 0.000 0.853 153 R HN 0.395 nan 8.270 nan 0.000 0.433 154 V N 0.407 120.332 119.914 0.018 0.000 2.427 154 V HA -0.160 3.960 4.120 0.000 0.000 0.248 154 V C 2.555 178.676 176.094 0.045 0.000 1.051 154 V CA 2.100 64.426 62.300 0.043 0.000 1.048 154 V CB -0.939 30.884 31.823 -0.001 0.000 0.666 154 V HN 0.408 nan 8.190 nan 0.000 0.456 155 K N 1.808 122.219 120.400 0.019 0.000 1.978 155 K HA -0.164 4.156 4.320 0.000 0.000 0.214 155 K C 1.993 178.600 176.600 0.012 0.000 1.049 155 K CA 2.053 58.349 56.287 0.014 0.000 0.939 155 K CB -0.567 31.934 32.500 0.003 0.000 0.721 155 K HN 0.463 nan 8.250 nan 0.000 0.441 156 A N -0.111 122.712 122.820 0.006 0.000 2.264 156 A HA 0.102 4.422 4.320 0.000 0.000 0.207 156 A C 1.712 179.294 177.584 -0.004 0.000 1.196 156 A CA 1.262 53.298 52.037 -0.002 0.000 0.778 156 A CB -0.473 18.525 19.000 -0.003 0.000 0.779 156 A HN 0.529 nan 8.150 nan 0.000 0.483 157 A N -0.967 121.859 122.820 0.009 0.000 1.993 157 A HA 0.362 4.682 4.320 0.000 0.000 0.207 157 A C 1.738 179.311 177.584 -0.018 0.000 1.224 157 A CA 0.424 52.463 52.037 0.004 0.000 0.749 157 A CB -0.120 18.909 19.000 0.048 0.000 0.884 157 A HN 0.391 nan 8.150 nan 0.000 0.467 158 L N -0.253 120.979 121.223 0.015 0.000 2.418 158 L HA 0.025 4.365 4.340 0.000 0.000 0.218 158 L C 2.050 178.900 176.870 -0.033 0.000 1.125 158 L CA 0.567 55.407 54.840 -0.000 0.000 0.835 158 L CB -0.029 42.070 42.059 0.066 0.000 0.953 158 L HN 0.297 nan 8.230 nan 0.000 0.454 159 E N 0.219 120.402 120.200 -0.027 0.000 2.166 159 E HA -0.021 4.329 4.350 0.000 0.000 0.192 159 E C 2.021 178.592 176.600 -0.049 0.000 0.967 159 E CA 0.559 56.938 56.400 -0.034 0.000 0.840 159 E CB 0.035 29.722 29.700 -0.021 0.000 0.795 159 E HN 0.295 nan 8.360 nan 0.000 0.470 160 L N -0.750 120.441 121.223 -0.053 0.000 2.492 160 L HA 0.315 4.655 4.340 0.000 0.000 0.223 160 L C 1.550 178.362 176.870 -0.098 0.000 1.132 160 L CA 1.315 56.117 54.840 -0.064 0.000 0.850 160 L CB -1.046 40.982 42.059 -0.052 0.000 0.966 160 L HN -0.103 nan 8.230 nan 0.000 0.454 161 A N 0.509 123.257 122.820 -0.121 0.000 2.345 161 A HA 0.138 4.458 4.320 0.000 0.000 0.225 161 A C 0.955 178.440 177.584 -0.164 0.000 1.243 161 A CA -0.251 51.678 52.037 -0.180 0.000 0.875 161 A CB -0.391 18.465 19.000 -0.241 0.000 0.929 161 A HN 0.702 nan 8.150 nan 0.000 0.502 162 E N -0.364 119.764 120.200 -0.119 0.000 2.345 162 E HA 0.321 4.671 4.350 0.000 0.000 0.259 162 E C -0.754 175.790 176.600 -0.093 0.000 1.117 162 E CA -0.465 55.873 56.400 -0.103 0.000 0.913 162 E CB 0.038 29.692 29.700 -0.076 0.000 1.057 162 E HN 0.313 nan 8.360 nan 0.000 0.432 163 Q N -0.655 119.094 119.800 -0.085 0.000 2.463 163 Q HA -0.259 4.081 4.340 0.000 0.000 0.299 163 Q C -0.704 175.252 176.000 -0.074 0.000 1.353 163 Q CA 0.927 56.688 55.803 -0.071 0.000 0.828 163 Q CB -1.555 27.150 28.738 -0.055 0.000 1.157 163 Q HN 0.546 nan 8.270 nan 0.000 0.436 164 R N 0.152 120.596 120.500 -0.093 0.000 2.797 164 R HA 0.236 4.576 4.340 0.000 0.000 0.274 164 R C 0.134 176.381 176.300 -0.088 0.000 1.652 164 R CA 0.417 56.464 56.100 -0.089 0.000 1.175 164 R CB 0.601 30.827 30.300 -0.122 0.000 1.283 164 R HN 0.192 nan 8.270 nan 0.000 0.513 165 E N 2.570 122.735 120.200 -0.059 0.000 4.429 165 E HA -0.347 4.003 4.350 0.000 0.000 0.185 165 E C -1.191 175.351 176.600 -0.096 0.000 1.272 165 E CA 2.387 58.757 56.400 -0.051 0.000 2.340 165 E CB -0.737 28.955 29.700 -0.014 0.000 1.837 165 E HN 0.670 nan 8.360 nan 0.000 0.389 166 K N 0.206 120.520 120.400 -0.143 0.000 6.692 166 K HA -0.105 4.215 4.320 0.000 0.000 0.775 166 K C -2.545 173.886 176.600 -0.281 0.000 2.128 166 K CA 0.570 56.733 56.287 -0.207 0.000 1.684 166 K CB -0.421 31.980 32.500 -0.166 0.000 1.997 166 K HN 0.423 nan 8.250 nan 0.000 0.306 167 P HA 0.005 nan 4.420 nan 0.000 0.271 167 P C -0.245 176.608 177.300 -0.745 0.000 1.216 167 P CA -0.037 62.563 63.100 -0.833 0.000 0.771 167 P CB 0.713 31.567 31.700 -1.409 0.000 0.864 168 T N 0.229 114.474 114.554 -0.516 0.000 3.400 168 T HA 0.463 4.813 4.350 0.000 0.000 0.364 168 T C -0.256 174.435 174.700 -0.016 0.000 1.636 168 T CA -0.537 61.431 62.100 -0.221 0.000 1.211 168 T CB -1.001 67.833 68.868 -0.057 0.000 1.180 168 T HN 0.740 nan 8.240 nan 0.000 0.730 169 W N 2.550 123.770 121.300 -0.134 0.000 0.576 169 W HA 0.416 5.076 4.660 -0.000 0.000 0.139 169 W C -1.985 174.346 176.519 -0.314 0.000 0.615 169 W CA -1.360 55.846 57.345 -0.231 0.000 0.448 169 W CB -0.821 28.474 29.460 -0.275 0.000 0.697 169 W HN 0.438 nan 8.180 nan 0.000 0.346 170 L N -0.589 120.501 121.223 -0.222 0.000 2.565 170 L HA 0.597 4.937 4.340 0.000 0.000 0.261 170 L C -0.624 176.176 176.870 -0.118 0.000 0.932 170 L CA -2.088 52.677 54.840 -0.125 0.000 0.878 170 L CB 1.488 43.496 42.059 -0.085 0.000 1.333 170 L HN 0.076 nan 8.230 nan 0.000 0.409 171 E N 2.115 122.291 120.200 -0.040 0.000 2.136 171 E HA 0.431 4.781 4.350 0.000 0.000 0.246 171 E C -0.461 176.133 176.600 -0.010 0.000 1.017 171 E CA -0.525 55.854 56.400 -0.035 0.000 0.883 171 E CB 1.956 31.649 29.700 -0.011 0.000 1.199 171 E HN 0.498 nan 8.360 nan 0.000 0.447 172 V N 1.980 121.871 119.914 -0.038 0.000 2.904 172 V HA 0.138 4.258 4.120 0.000 0.000 0.305 172 V C -0.260 175.835 176.094 0.002 0.000 1.067 172 V CA -0.144 62.151 62.300 -0.009 0.000 1.044 172 V CB 1.675 33.458 31.823 -0.067 0.000 1.050 172 V HN 0.574 nan 8.190 nan 0.000 0.475 173 D N 4.226 124.651 120.400 0.041 0.000 2.412 173 D HA 0.396 5.036 4.640 0.000 0.000 0.276 173 D C 0.783 177.114 176.300 0.053 0.000 1.196 173 D CA 0.210 54.229 54.000 0.033 0.000 0.905 173 D CB 1.390 42.211 40.800 0.034 0.000 1.081 173 D HN 0.710 nan 8.370 nan 0.000 0.502 174 A N 2.438 125.279 122.820 0.035 0.000 2.093 174 A HA -0.134 4.186 4.320 0.000 0.000 0.222 174 A C 1.917 179.526 177.584 0.042 0.000 1.162 174 A CA 2.060 54.126 52.037 0.049 0.000 0.655 174 A CB -0.398 18.608 19.000 0.009 0.000 0.805 174 A HN 0.563 nan 8.150 nan 0.000 0.461 175 G N -0.344 108.471 108.800 0.025 0.000 2.505 175 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 175 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 175 G C 1.519 176.429 174.900 0.017 0.000 1.237 175 G CA 0.848 45.958 45.100 0.015 0.000 0.802 175 G HN 0.566 nan 8.290 nan 0.000 0.549 176 K N -0.138 120.274 120.400 0.019 0.000 2.486 176 K HA 0.263 4.583 4.320 0.000 0.000 0.194 176 K C 0.469 177.077 176.600 0.013 0.000 1.033 176 K CA -0.034 56.260 56.287 0.012 0.000 1.004 176 K CB -0.014 32.494 32.500 0.013 0.000 0.798 176 K HN 0.239 nan 8.250 nan 0.000 0.495 177 M N 1.387 121.014 119.600 0.045 0.000 2.399 177 M HA -0.243 4.237 4.480 0.000 0.000 0.191 177 M C -0.523 175.812 176.300 0.059 0.000 0.732 177 M CA 0.881 56.223 55.300 0.069 0.000 0.512 177 M CB -1.312 31.263 32.600 -0.042 0.000 1.191 177 M HN 0.240 nan 8.290 nan 0.000 0.894 178 E N -0.933 119.352 120.200 0.141 0.000 2.875 178 E HA 0.762 5.112 4.350 0.000 0.000 0.208 178 E C 1.044 177.815 176.600 0.285 0.000 0.712 178 E CA -0.086 56.402 56.400 0.146 0.000 1.321 178 E CB 0.956 30.708 29.700 0.087 0.000 1.796 178 E HN 0.443 nan 8.360 nan 0.000 0.410 179 G N -0.809 108.112 108.800 0.203 0.000 2.573 179 G HA2 0.243 4.203 3.960 0.000 0.000 0.178 179 G HA3 0.243 4.203 3.960 0.000 0.000 0.178 179 G C -0.815 174.173 174.900 0.147 0.000 1.706 179 G CA 0.343 45.567 45.100 0.207 0.000 0.760 179 G HN 0.395 nan 8.290 nan 0.000 0.778 180 T N 0.092 114.747 114.554 0.169 0.000 1.117 180 T HA -0.197 4.153 4.350 0.000 0.000 0.715 180 T C -1.144 173.693 174.700 0.228 0.000 0.976 180 T CA 0.293 62.491 62.100 0.163 0.000 3.779 180 T CB -1.206 67.719 68.868 0.095 0.000 2.152 180 T HN 0.771 nan 8.240 nan 0.000 0.403 181 F N 4.957 124.975 119.950 0.113 0.000 2.329 181 F HA 0.396 4.923 4.527 0.000 0.000 0.362 181 F C 1.465 177.351 175.800 0.143 0.000 1.113 181 F CA -1.142 56.953 58.000 0.158 0.000 1.212 181 F CB 0.297 39.389 39.000 0.154 0.000 1.509 181 F HN 0.465 nan 8.300 nan 0.000 0.546 182 K N 2.642 123.005 120.400 -0.063 0.000 2.015 182 K HA -0.199 4.122 4.320 0.000 0.000 0.220 182 K C 0.061 176.601 176.600 -0.101 0.000 1.055 182 K CA 1.841 58.095 56.287 -0.056 0.000 0.951 182 K CB -0.117 32.353 32.500 -0.049 0.000 0.725 182 K HN 0.543 nan 8.250 nan 0.000 0.449 183 R N -0.635 119.687 120.500 -0.296 0.000 2.728 183 R HA 0.269 4.609 4.340 0.000 0.000 0.274 183 R C -1.637 174.424 176.300 -0.399 0.000 1.032 183 R CA -0.920 55.049 56.100 -0.219 0.000 0.866 183 R CB 0.437 30.698 30.300 -0.065 0.000 1.263 183 R HN -0.191 nan 8.270 nan 0.000 0.475 184 K N 2.162 122.474 120.400 -0.146 0.000 2.524 184 K HA 0.097 4.417 4.320 0.000 0.000 0.279 184 K C -1.857 174.555 176.600 -0.314 0.000 0.993 184 K CA -0.777 55.416 56.287 -0.156 0.000 1.030 184 K CB 0.181 32.671 32.500 -0.017 0.000 0.891 184 K HN 0.506 nan 8.250 nan 0.000 0.488 185 P HA 0.010 nan 4.420 nan 0.000 0.271 185 P C -0.490 176.657 177.300 -0.254 0.000 1.216 185 P CA 0.056 62.791 63.100 -0.609 0.000 0.771 185 P CB 0.883 31.727 31.700 -1.427 0.000 0.864 186 E N 2.372 122.516 120.200 -0.094 0.000 2.319 186 E HA 0.087 4.437 4.350 0.000 0.000 0.268 186 E C 1.244 177.834 176.600 -0.018 0.000 1.050 186 E CA -0.567 55.810 56.400 -0.039 0.000 0.878 186 E CB 1.010 30.712 29.700 0.002 0.000 1.066 186 E HN 0.244 nan 8.360 nan 0.000 0.406 187 R N 1.415 121.910 120.500 -0.009 0.000 2.119 187 R HA -0.204 4.136 4.340 0.000 0.000 0.246 187 R C 2.045 178.365 176.300 0.032 0.000 1.146 187 R CA 2.396 58.502 56.100 0.009 0.000 0.962 187 R CB -0.683 29.625 30.300 0.014 0.000 0.863 187 R HN 0.573 nan 8.270 nan 0.000 0.442 188 S N -0.410 115.312 115.700 0.036 0.000 2.400 188 S HA -0.154 4.316 4.470 0.000 0.000 0.232 188 S C 1.238 175.884 174.600 0.077 0.000 1.025 188 S CA 1.488 59.717 58.200 0.049 0.000 0.993 188 S CB -0.274 62.952 63.200 0.043 0.000 0.808 188 S HN 0.341 nan 8.310 nan 0.000 0.478 189 D N 1.783 122.247 120.400 0.107 0.000 2.202 189 D HA 0.169 4.809 4.640 0.000 0.000 0.214 189 D C 1.920 178.349 176.300 0.214 0.000 0.967 189 D CA 0.695 54.814 54.000 0.199 0.000 0.871 189 D CB -0.556 40.448 40.800 0.340 0.000 1.020 189 D HN 0.337 nan 8.370 nan 0.000 0.474 190 L N 1.744 123.051 121.223 0.139 0.000 2.450 190 L HA -0.031 4.309 4.340 0.000 0.000 0.224 190 L C 0.648 177.575 176.870 0.094 0.000 1.149 190 L CA -0.007 54.903 54.840 0.116 0.000 0.816 190 L CB -0.692 41.381 42.059 0.024 0.000 0.932 190 L HN -0.032 nan 8.230 nan 0.000 0.449 191 S N 0.213 115.961 115.700 0.080 0.000 2.711 191 S HA 0.226 4.696 4.470 0.000 0.000 0.320 191 S C 0.062 174.692 174.600 0.051 0.000 1.240 191 S CA -0.019 58.216 58.200 0.059 0.000 1.034 191 S CB 0.601 63.835 63.200 0.056 0.000 0.741 191 S HN 0.370 nan 8.310 nan 0.000 0.496 192 A N 1.619 124.460 122.820 0.033 0.000 2.457 192 A HA 0.525 4.845 4.320 0.000 0.000 0.305 192 A C -0.494 177.094 177.584 0.008 0.000 1.110 192 A CA -0.500 51.544 52.037 0.013 0.000 0.616 192 A CB -0.075 18.923 19.000 -0.004 0.000 1.371 192 A HN 0.689 nan 8.150 nan 0.000 0.525 193 D N 0.767 121.162 120.400 -0.009 0.000 2.344 193 D HA 0.090 4.730 4.640 0.000 0.000 0.242 193 D C 0.074 176.364 176.300 -0.018 0.000 1.159 193 D CA 0.539 54.534 54.000 -0.009 0.000 0.859 193 D CB 0.122 40.911 40.800 -0.018 0.000 0.925 193 D HN 0.425 nan 8.370 nan 0.000 0.510 194 I N 0.948 121.509 120.570 -0.015 0.000 2.281 194 I HA 0.079 4.249 4.170 0.000 0.000 0.293 194 I C -0.429 175.665 176.117 -0.039 0.000 1.085 194 I CA -0.433 60.847 61.300 -0.033 0.000 1.257 194 I CB -0.060 37.927 38.000 -0.022 0.000 1.430 194 I HN -0.274 nan 8.210 nan 0.000 0.489 195 N N 7.757 126.398 118.700 -0.098 0.000 3.050 195 N HA -0.022 4.718 4.740 0.000 0.000 0.289 195 N C 1.307 176.569 175.510 -0.413 0.000 1.209 195 N CA -0.221 52.699 53.050 -0.217 0.000 1.154 195 N CB 0.433 38.744 38.487 -0.293 0.000 1.444 195 N HN 0.676 nan 8.380 nan 0.000 0.529 196 E N 1.423 121.530 120.200 -0.155 0.000 2.108 196 E HA -0.394 3.957 4.350 0.000 0.000 0.203 196 E C 1.183 177.701 176.600 -0.137 0.000 1.022 196 E CA 2.025 58.366 56.400 -0.099 0.000 0.823 196 E CB -0.650 29.059 29.700 0.015 0.000 0.744 196 E HN 0.784 nan 8.360 nan 0.000 0.456 197 H N 0.694 119.765 119.070 0.002 0.000 2.431 197 H HA -0.111 4.445 4.556 0.000 0.000 0.297 197 H C 2.215 177.533 175.328 -0.016 0.000 1.115 197 H CA 1.638 57.689 56.048 0.004 0.000 1.277 197 H CB -0.638 29.126 29.762 0.002 0.000 1.372 197 H HN 0.164 nan 8.280 nan 0.000 0.516 198 L N 0.087 120.999 121.223 -0.518 0.000 1.988 198 L HA -0.115 4.225 4.340 0.000 0.000 0.207 198 L C 2.797 179.536 176.870 -0.217 0.000 1.071 198 L CA 1.626 56.284 54.840 -0.303 0.000 0.744 198 L CB -0.420 41.414 42.059 -0.374 0.000 0.893 198 L HN 0.433 nan 8.230 nan 0.000 0.433 199 I N -0.937 119.482 120.570 -0.252 0.000 2.163 199 I HA -0.286 3.884 4.170 0.000 0.000 0.243 199 I C 2.485 178.433 176.117 -0.281 0.000 1.085 199 I CA 1.583 62.696 61.300 -0.312 0.000 1.347 199 I CB -0.091 37.728 38.000 -0.301 0.000 1.044 199 I HN 0.061 nan 8.210 nan 0.000 0.408 200 V N 1.573 121.431 119.914 -0.094 0.000 2.660 200 V HA -0.302 3.818 4.120 0.000 0.000 0.257 200 V C 2.242 178.335 176.094 -0.001 0.000 1.088 200 V CA 2.533 64.870 62.300 0.061 0.000 1.106 200 V CB -0.671 31.276 31.823 0.205 0.000 0.686 200 V HN 0.595 nan 8.190 nan 0.000 0.481 201 E N -0.653 119.515 120.200 -0.054 0.000 2.060 201 E HA -0.124 4.226 4.350 0.000 0.000 0.189 201 E C 2.061 178.609 176.600 -0.087 0.000 0.974 201 E CA 1.077 57.459 56.400 -0.030 0.000 0.808 201 E CB -0.230 29.465 29.700 -0.009 0.000 0.768 201 E HN 0.509 nan 8.360 nan 0.000 0.453 202 L N 0.800 121.915 121.223 -0.180 0.000 2.043 202 L HA -0.211 4.129 4.340 0.000 0.000 0.212 202 L C 1.473 178.227 176.870 -0.194 0.000 1.075 202 L CA 1.753 56.472 54.840 -0.201 0.000 0.752 202 L CB -0.631 41.219 42.059 -0.349 0.000 0.891 202 L HN 0.183 nan 8.230 nan 0.000 0.432 203 Y N -0.509 119.565 120.300 -0.378 0.000 2.544 203 Y HA -0.000 4.550 4.550 -0.000 0.000 0.356 203 Y C 1.060 176.786 175.900 -0.291 0.000 1.173 203 Y CA 0.006 57.799 58.100 -0.512 0.000 1.318 203 Y CB -0.300 37.402 38.460 -1.264 0.000 1.207 203 Y HN 0.515 nan 8.280 nan 0.000 0.490 204 S N -2.584 113.118 115.700 0.004 0.000 2.883 204 S HA 0.073 4.543 4.470 0.000 0.000 0.227 204 S C -0.166 174.449 174.600 0.025 0.000 0.779 204 S CA -0.840 57.387 58.200 0.046 0.000 1.232 204 S CB -0.255 62.997 63.200 0.086 0.000 1.314 204 S HN 0.263 nan 8.310 nan 0.000 0.554 205 K N 0.000 120.406 120.400 0.010 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 56.288 56.287 0.002 0.000 0.838 205 K CB 0.000 32.501 32.500 0.001 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543