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 2qow_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 0.000 177.632 177.584 0.079 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2 R N -0.086 120.470 120.500 0.093 0.000 2.570 2 R HA 0.280 4.620 4.340 -0.000 0.000 0.246 2 R C -0.142 176.282 176.300 0.207 0.000 1.417 2 R CA 0.221 56.399 56.100 0.130 0.000 1.525 2 R CB 0.157 30.522 30.300 0.108 0.000 1.403 2 R HN 1.249 nan 8.270 nan 0.000 0.754 3 Y N 0.784 121.098 120.300 0.024 0.000 2.734 3 Y HA -0.479 4.071 4.550 -0.000 0.000 0.481 3 Y C 0.163 176.071 175.900 0.014 0.000 1.145 3 Y CA 2.500 60.610 58.100 0.016 0.000 2.851 3 Y CB -0.881 37.585 38.460 0.011 0.000 1.011 3 Y HN 0.317 nan 8.280 nan 0.000 0.572 4 L N -0.293 121.028 121.223 0.164 0.000 3.677 4 L HA 0.001 4.341 4.340 -0.000 0.000 0.464 4 L C 0.387 177.258 176.870 0.001 0.000 1.278 4 L CA 1.690 56.572 54.840 0.070 0.000 0.806 4 L CB -2.018 40.046 42.059 0.009 0.000 1.610 4 L HN 0.987 nan 8.230 nan 0.000 0.867 5 G N -1.714 107.190 108.800 0.172 0.000 2.650 5 G HA2 0.699 4.659 3.960 -0.000 0.000 0.310 5 G HA3 0.699 4.659 3.960 -0.000 0.000 0.310 5 G C -3.074 172.051 174.900 0.375 0.000 1.270 5 G CA -0.436 44.730 45.100 0.109 0.000 0.810 5 G HN 0.002 nan 8.290 nan 0.000 0.493 6 P HA 0.168 nan 4.420 nan 0.000 0.264 6 P C 0.261 177.680 177.300 0.197 0.000 1.236 6 P CA 0.139 63.370 63.100 0.219 0.000 0.811 6 P CB 1.247 33.031 31.700 0.140 0.000 0.840 7 K N 2.728 123.145 120.400 0.028 0.000 2.025 7 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 7 K C 1.970 178.490 176.600 -0.134 0.000 1.049 7 K CA 0.731 56.922 56.287 -0.161 0.000 0.933 7 K CB -0.369 32.058 32.500 -0.122 0.000 0.714 7 K HN 0.299 nan 8.250 nan 0.000 0.438 8 L N 2.305 123.490 121.223 -0.063 0.000 2.013 8 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 8 L C 2.493 179.334 176.870 -0.047 0.000 1.073 8 L CA 1.782 56.588 54.840 -0.057 0.000 0.753 8 L CB -0.949 41.091 42.059 -0.032 0.000 0.890 8 L HN 0.302 nan 8.230 nan 0.000 0.432 9 K N -0.204 120.190 120.400 -0.010 0.000 2.144 9 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 9 K C 2.121 178.716 176.600 -0.008 0.000 1.047 9 K CA 1.468 57.763 56.287 0.014 0.000 0.927 9 K CB -0.065 32.480 32.500 0.076 0.000 0.716 9 K HN 0.298 nan 8.250 nan 0.000 0.454 10 L N 0.248 121.436 121.223 -0.058 0.000 1.961 10 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 10 L C 2.516 179.340 176.870 -0.076 0.000 1.072 10 L CA 1.625 56.414 54.840 -0.086 0.000 0.749 10 L CB -0.745 41.195 42.059 -0.199 0.000 0.889 10 L HN 0.186 nan 8.230 nan 0.000 0.432 11 S N -0.156 115.486 115.700 -0.097 0.000 2.400 11 S HA -0.229 4.241 4.470 -0.000 0.000 0.234 11 S C 1.949 176.509 174.600 -0.065 0.000 1.049 11 S CA 1.362 59.506 58.200 -0.093 0.000 1.039 11 S CB -0.413 62.722 63.200 -0.108 0.000 0.856 11 S HN 0.349 nan 8.310 nan 0.000 0.465 12 R N 1.141 121.612 120.500 -0.048 0.000 2.082 12 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 12 R C 2.457 178.743 176.300 -0.023 0.000 1.136 12 R CA 1.583 57.664 56.100 -0.031 0.000 0.935 12 R CB -0.761 29.528 30.300 -0.018 0.000 0.842 12 R HN 0.290 nan 8.270 nan 0.000 0.430 13 R N 1.467 121.957 120.500 -0.017 0.000 2.062 13 R HA -0.095 4.244 4.340 -0.000 0.000 0.231 13 R C 2.119 178.407 176.300 -0.019 0.000 1.136 13 R CA 1.577 57.672 56.100 -0.009 0.000 0.948 13 R CB -0.374 29.928 30.300 0.003 0.000 0.845 13 R HN 0.173 nan 8.270 nan 0.000 0.430 14 E N -0.789 119.391 120.200 -0.033 0.000 2.077 14 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 14 E C 1.328 177.904 176.600 -0.039 0.000 0.989 14 E CA 1.459 57.835 56.400 -0.040 0.000 0.800 14 E CB -0.249 29.418 29.700 -0.056 0.000 0.746 14 E HN 0.565 nan 8.360 nan 0.000 0.452 15 G N -0.294 108.479 108.800 -0.045 0.000 1.929 15 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.219 15 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.219 15 G C 0.126 174.989 174.900 -0.061 0.000 2.200 15 G CA -0.031 45.043 45.100 -0.043 0.000 1.552 15 G HN 0.226 nan 8.290 nan 0.000 0.498 16 T N 2.181 116.692 114.554 -0.072 0.000 2.913 16 T HA 0.477 4.827 4.350 -0.000 0.000 0.297 16 T C -0.039 174.569 174.700 -0.152 0.000 1.029 16 T CA 0.551 62.589 62.100 -0.104 0.000 1.104 16 T CB 1.544 70.352 68.868 -0.099 0.000 0.964 16 T HN 0.620 nan 8.240 nan 0.000 0.532 17 D N 1.444 121.721 120.400 -0.205 0.000 2.455 17 D HA -0.005 4.635 4.640 -0.000 0.000 0.241 17 D C 0.223 176.281 176.300 -0.402 0.000 1.138 17 D CA -0.382 53.457 54.000 -0.268 0.000 0.877 17 D CB 0.387 41.018 40.800 -0.281 0.000 1.187 17 D HN 0.139 nan 8.370 nan 0.000 0.451 18 L N 4.873 125.913 121.223 -0.307 0.000 2.912 18 L HA 0.228 4.568 4.340 -0.000 0.000 0.240 18 L C 0.374 177.158 176.870 -0.143 0.000 1.262 18 L CA -0.419 54.274 54.840 -0.246 0.000 1.058 18 L CB -1.821 40.163 42.059 -0.125 0.000 1.383 18 L HN 0.520 nan 8.230 nan 0.000 0.512 19 F N -1.834 118.055 119.950 -0.102 0.000 3.069 19 F HA -0.300 4.227 4.527 -0.000 0.000 0.285 19 F C 1.547 177.245 175.800 -0.170 0.000 0.827 19 F CA 0.393 58.322 58.000 -0.117 0.000 1.108 19 F CB -2.155 36.764 39.000 -0.135 0.000 1.252 19 F HN 0.150 nan 8.300 nan 0.000 0.483 20 L N -1.388 119.801 121.223 -0.056 0.000 2.265 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 20 L C 1.451 178.286 176.870 -0.059 0.000 1.117 20 L CA 1.501 56.287 54.840 -0.091 0.000 0.782 20 L CB -0.266 41.717 42.059 -0.127 0.000 0.914 20 L HN 0.048 nan 8.230 nan 0.000 0.441 21 K N -0.522 119.861 120.400 -0.029 0.000 2.842 21 K HA 0.218 4.538 4.320 -0.000 0.000 0.176 21 K C 0.536 177.154 176.600 0.030 0.000 1.080 21 K CA -0.014 56.268 56.287 -0.008 0.000 0.954 21 K CB 0.695 33.183 32.500 -0.019 0.000 1.203 21 K HN -0.250 nan 8.250 nan 0.000 0.611 22 S N 0.453 116.188 115.700 0.058 0.000 2.795 22 S HA -0.027 4.443 4.470 -0.000 0.000 0.236 22 S C 0.859 175.503 174.600 0.074 0.000 0.973 22 S CA 0.450 58.715 58.200 0.108 0.000 0.982 22 S CB -0.553 62.727 63.200 0.134 0.000 0.786 22 S HN 0.641 nan 8.310 nan 0.000 0.538 23 G N 1.387 110.214 108.800 0.045 0.000 2.254 23 G HA2 0.218 4.178 3.960 -0.000 0.000 0.253 23 G HA3 0.218 4.178 3.960 -0.000 0.000 0.253 23 G C 1.269 176.189 174.900 0.035 0.000 1.246 23 G CA -0.085 45.035 45.100 0.032 0.000 0.946 23 G HN 0.328 nan 8.290 nan 0.000 0.474 24 V N 2.130 122.063 119.914 0.032 0.000 2.277 24 V HA -0.244 3.875 4.120 -0.000 0.000 0.253 24 V C 1.861 177.968 176.094 0.022 0.000 1.067 24 V CA 2.187 64.504 62.300 0.028 0.000 1.047 24 V CB -1.165 30.669 31.823 0.018 0.000 0.649 24 V HN 0.881 nan 8.190 nan 0.000 0.447 25 R N 0.641 121.151 120.500 0.016 0.000 2.697 25 R HA 0.710 5.050 4.340 -0.000 0.000 0.262 25 R C 1.178 177.483 176.300 0.009 0.000 1.255 25 R CA 0.383 56.489 56.100 0.010 0.000 1.136 25 R CB -0.429 29.876 30.300 0.007 0.000 1.169 25 R HN 1.050 nan 8.270 nan 0.000 0.594 26 A N -0.270 122.552 122.820 0.004 0.000 3.386 26 A HA -0.325 3.995 4.320 -0.000 0.000 0.340 26 A C 0.543 178.125 177.584 -0.003 0.000 1.797 26 A CA 1.972 54.008 52.037 -0.001 0.000 0.939 26 A CB -2.467 16.532 19.000 -0.002 0.000 1.453 26 A HN 1.547 nan 8.150 nan 0.000 0.623 27 I N 0.136 120.705 120.570 -0.002 0.000 7.519 27 I HA -0.005 4.165 4.170 -0.000 0.000 0.126 27 I C -0.009 176.093 176.117 -0.025 0.000 1.690 27 I CA 1.677 62.973 61.300 -0.007 0.000 2.282 27 I CB -1.833 36.172 38.000 0.008 0.000 3.386 27 I HN 2.097 nan 8.210 nan 0.000 0.238 28 D N 2.844 123.220 120.400 -0.040 0.000 10.579 28 D HA -0.195 4.445 4.640 -0.000 0.000 0.361 28 D C -0.060 176.222 176.300 -0.030 0.000 3.052 28 D CA 1.063 55.036 54.000 -0.046 0.000 2.480 28 D CB -0.484 40.285 40.800 -0.052 0.000 1.162 28 D HN 1.451 nan 8.370 nan 0.000 0.997 29 T N -0.016 114.522 114.554 -0.028 0.000 0.541 29 T HA -0.154 4.196 4.350 -0.000 0.000 0.774 29 T C 0.721 175.411 174.700 -0.016 0.000 0.992 29 T CA 1.892 63.980 62.100 -0.019 0.000 4.077 29 T CB -0.929 67.930 68.868 -0.015 0.000 2.303 29 T HN 1.203 nan 8.240 nan 0.000 0.398 30 K N -1.583 118.810 120.400 -0.012 0.000 3.193 30 K HA -0.233 4.087 4.320 -0.000 0.000 0.294 30 K C 0.810 177.404 176.600 -0.010 0.000 1.185 30 K CA 1.788 58.070 56.287 -0.009 0.000 0.866 30 K CB -2.256 30.240 32.500 -0.008 0.000 1.227 30 K HN 1.216 nan 8.250 nan 0.000 0.467 31 C N -4.539 114.753 119.300 -0.013 0.000 4.202 31 C HA 0.375 4.835 4.460 -0.000 0.000 0.333 31 C C 0.106 175.087 174.990 -0.015 0.000 2.116 31 C CA -0.361 58.649 59.018 -0.013 0.000 1.592 31 C CB -0.104 27.626 27.740 -0.017 0.000 2.912 31 C HN 0.392 nan 8.230 nan 0.000 0.558 32 K N 0.435 120.826 120.400 -0.015 0.000 3.353 32 K HA -0.191 4.129 4.320 -0.000 0.000 0.272 32 K C -0.295 176.293 176.600 -0.020 0.000 1.071 32 K CA 0.651 56.929 56.287 -0.015 0.000 0.789 32 K CB -1.114 31.380 32.500 -0.011 0.000 1.325 32 K HN 0.767 nan 8.250 nan 0.000 0.464 33 I N 1.144 121.698 120.570 -0.027 0.000 2.692 33 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 33 I C 1.057 177.154 176.117 -0.032 0.000 1.159 33 I CA 0.736 62.014 61.300 -0.036 0.000 1.423 33 I CB 0.546 38.516 38.000 -0.050 0.000 1.380 33 I HN 0.521 nan 8.210 nan 0.000 0.580 34 E N 1.674 121.854 120.200 -0.034 0.000 3.413 34 E HA -0.267 4.083 4.350 -0.000 0.000 0.300 34 E C -0.403 176.186 176.600 -0.017 0.000 0.891 34 E CA 0.981 57.365 56.400 -0.027 0.000 1.050 34 E CB -0.817 28.865 29.700 -0.029 0.000 1.534 34 E HN 0.789 nan 8.360 nan 0.000 0.436 35 Q N -0.909 118.883 119.800 -0.014 0.000 2.934 35 Q HA 0.756 5.096 4.340 -0.000 0.000 0.219 35 Q C -0.444 175.555 176.000 -0.002 0.000 1.024 35 Q CA 0.044 55.843 55.803 -0.007 0.000 0.928 35 Q CB 0.432 29.166 28.738 -0.007 0.000 1.594 35 Q HN 0.232 nan 8.270 nan 0.000 0.485 36 A N 1.627 124.449 122.820 0.003 0.000 2.507 36 A HA 0.174 4.494 4.320 -0.000 0.000 0.281 36 A C -1.710 175.878 177.584 0.006 0.000 1.154 36 A CA -0.714 51.329 52.037 0.010 0.000 0.828 36 A CB -0.713 18.294 19.000 0.012 0.000 1.069 36 A HN 0.439 nan 8.150 nan 0.000 0.522 37 P HA -0.045 nan 4.420 nan 0.000 0.222 37 P C 0.928 178.234 177.300 0.011 0.000 1.142 37 P CA 1.845 64.951 63.100 0.009 0.000 0.788 37 P CB 0.268 31.977 31.700 0.014 0.000 0.767 38 G N -2.298 106.508 108.800 0.009 0.000 2.578 38 G HA2 0.210 4.170 3.960 -0.000 0.000 0.302 38 G HA3 0.210 4.170 3.960 -0.000 0.000 0.302 38 G C 0.075 174.959 174.900 -0.026 0.000 1.243 38 G CA 0.107 45.204 45.100 -0.005 0.000 0.843 38 G HN -0.086 nan 8.290 nan 0.000 0.486 39 Q N -0.610 119.145 119.800 -0.075 0.000 1.998 39 Q HA -0.201 4.139 4.340 -0.000 0.000 0.209 39 Q C 1.689 177.593 176.000 -0.161 0.000 1.002 39 Q CA 2.848 58.548 55.803 -0.172 0.000 0.858 39 Q CB -0.459 28.092 28.738 -0.312 0.000 0.932 39 Q HN 0.583 nan 8.270 nan 0.000 0.416 40 H N -1.157 117.917 119.070 0.006 0.000 2.553 40 H HA 0.280 4.836 4.556 -0.000 0.000 0.265 40 H C 1.687 177.018 175.328 0.006 0.000 0.964 40 H CA 0.602 56.654 56.048 0.006 0.000 1.156 40 H CB -0.176 29.590 29.762 0.006 0.000 1.411 40 H HN 0.535 nan 8.280 nan 0.000 0.558 41 G N 1.261 110.121 108.800 0.100 0.000 2.550 41 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.222 41 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.222 41 G C 1.538 176.469 174.900 0.052 0.000 1.113 41 G CA 0.872 46.010 45.100 0.062 0.000 0.748 41 G HN 0.459 nan 8.290 nan 0.000 0.585 42 A N -0.074 122.778 122.820 0.054 0.000 2.150 42 A HA 0.326 4.646 4.320 -0.000 0.000 0.220 42 A C 1.179 178.789 177.584 0.043 0.000 1.356 42 A CA 0.295 52.357 52.037 0.041 0.000 1.145 42 A CB -0.255 18.768 19.000 0.037 0.000 0.826 42 A HN 0.192 nan 8.150 nan 0.000 0.524 43 R N -0.230 120.296 120.500 0.044 0.000 2.944 43 R HA 0.423 4.763 4.340 -0.000 0.000 0.233 43 R C -0.162 176.148 176.300 0.017 0.000 1.346 43 R CA -0.822 55.295 56.100 0.028 0.000 1.082 43 R CB 0.352 30.666 30.300 0.022 0.000 1.434 43 R HN 0.265 nan 8.270 nan 0.000 0.510 44 K N 3.033 123.438 120.400 0.009 0.000 2.356 44 K HA 0.271 4.591 4.320 -0.000 0.000 0.243 44 K C -1.955 174.649 176.600 0.007 0.000 1.072 44 K CA -1.270 55.022 56.287 0.007 0.000 1.014 44 K CB 0.318 32.820 32.500 0.004 0.000 1.523 44 K HN 0.277 nan 8.250 nan 0.000 0.455 45 P HA 0.139 nan 4.420 nan 0.000 0.275 45 P C -0.763 176.546 177.300 0.014 0.000 1.276 45 P CA -0.351 62.758 63.100 0.014 0.000 0.782 45 P CB 0.667 32.378 31.700 0.019 0.000 0.851 46 R N 2.824 123.333 120.500 0.014 0.000 3.710 46 R HA 0.167 4.507 4.340 -0.000 0.000 0.201 46 R C 0.388 176.702 176.300 0.024 0.000 1.641 46 R CA -0.824 55.285 56.100 0.016 0.000 1.390 46 R CB -0.501 29.807 30.300 0.013 0.000 1.341 46 R HN 0.476 nan 8.270 nan 0.000 0.728 47 L N 1.335 122.573 121.223 0.025 0.000 2.516 47 L HA -0.103 4.237 4.340 -0.000 0.000 0.288 47 L C 0.599 177.493 176.870 0.039 0.000 1.246 47 L CA 0.986 55.846 54.840 0.034 0.000 0.844 47 L CB 0.683 42.755 42.059 0.022 0.000 1.106 47 L HN 0.454 nan 8.230 nan 0.000 0.509 48 S N 0.910 116.646 115.700 0.059 0.000 2.677 48 S HA 0.403 4.873 4.470 -0.000 0.000 0.304 48 S C 0.635 175.278 174.600 0.073 0.000 1.108 48 S CA -0.467 57.772 58.200 0.064 0.000 0.944 48 S CB 1.252 64.497 63.200 0.076 0.000 1.127 48 S HN 0.684 nan 8.310 nan 0.000 0.511 49 D N 0.324 120.764 120.400 0.067 0.000 2.268 49 D HA -0.245 4.395 4.640 -0.000 0.000 0.189 49 D C 1.472 177.813 176.300 0.068 0.000 1.010 49 D CA 2.660 56.695 54.000 0.058 0.000 0.862 49 D CB -0.522 40.316 40.800 0.064 0.000 0.943 49 D HN 0.674 nan 8.370 nan 0.000 0.451 50 Y N 0.587 120.886 120.300 -0.000 0.000 2.014 50 Y HA -0.239 4.311 4.550 -0.000 0.000 0.270 50 Y C 2.430 178.330 175.900 0.000 0.000 1.145 50 Y CA 2.657 60.757 58.100 0.001 0.000 1.106 50 Y CB -0.970 37.493 38.460 0.005 0.000 0.968 50 Y HN 0.036 nan 8.280 nan 0.000 0.484 51 G N -0.180 108.650 108.800 0.050 0.000 2.547 51 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 51 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 51 G C 1.664 176.489 174.900 -0.125 0.000 1.140 51 G CA 2.059 47.127 45.100 -0.054 0.000 0.760 51 G HN 0.443 nan 8.290 nan 0.000 0.583 52 V N 0.763 120.631 119.914 -0.076 0.000 2.237 52 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 52 V C 2.905 178.927 176.094 -0.119 0.000 1.046 52 V CA 2.486 64.745 62.300 -0.068 0.000 1.007 52 V CB -0.968 30.838 31.823 -0.029 0.000 0.638 52 V HN 0.513 nan 8.190 nan 0.000 0.445 53 Q N -0.139 119.564 119.800 -0.160 0.000 2.096 53 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 53 Q C 2.359 178.211 176.000 -0.247 0.000 0.982 53 Q CA 1.677 57.363 55.803 -0.196 0.000 0.850 53 Q CB -0.435 28.185 28.738 -0.197 0.000 0.901 53 Q HN 0.546 nan 8.270 nan 0.000 0.422 54 L N 0.937 121.936 121.223 -0.373 0.000 2.046 54 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 54 L C 2.269 179.024 176.870 -0.192 0.000 1.077 54 L CA 1.764 56.391 54.840 -0.356 0.000 0.747 54 L CB -0.364 41.357 42.059 -0.563 0.000 0.896 54 L HN 0.131 nan 8.230 nan 0.000 0.432 55 R N 0.512 120.921 120.500 -0.152 0.000 2.075 55 R HA -0.222 4.118 4.340 -0.000 0.000 0.230 55 R C 2.212 178.458 176.300 -0.090 0.000 1.140 55 R CA 1.888 57.931 56.100 -0.094 0.000 0.928 55 R CB -0.604 29.657 30.300 -0.066 0.000 0.834 55 R HN 0.321 nan 8.270 nan 0.000 0.429 56 E N 0.534 120.684 120.200 -0.083 0.000 2.108 56 E HA -0.262 4.088 4.350 -0.000 0.000 0.203 56 E C 1.694 178.241 176.600 -0.088 0.000 1.022 56 E CA 1.825 58.186 56.400 -0.064 0.000 0.823 56 E CB -0.131 29.540 29.700 -0.050 0.000 0.744 56 E HN 0.142 nan 8.360 nan 0.000 0.456 57 K N 0.106 120.431 120.400 -0.124 0.000 2.057 57 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 57 K C 2.127 178.599 176.600 -0.213 0.000 1.050 57 K CA 1.625 57.819 56.287 -0.155 0.000 0.935 57 K CB -0.148 32.252 32.500 -0.165 0.000 0.715 57 K HN 0.093 nan 8.250 nan 0.000 0.439 58 Q N 1.507 121.216 119.800 -0.151 0.000 2.046 58 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 58 Q C 2.059 177.978 176.000 -0.135 0.000 0.975 58 Q CA 1.892 57.615 55.803 -0.132 0.000 0.836 58 Q CB -0.131 28.562 28.738 -0.075 0.000 0.896 58 Q HN 0.341 nan 8.270 nan 0.000 0.428 59 K N -0.559 119.779 120.400 -0.104 0.000 1.971 59 K HA -0.196 4.124 4.320 -0.000 0.000 0.221 59 K C 1.937 178.492 176.600 -0.074 0.000 1.050 59 K CA 1.968 58.210 56.287 -0.076 0.000 0.967 59 K CB -0.867 31.603 32.500 -0.050 0.000 0.733 59 K HN 0.209 nan 8.250 nan 0.000 0.445 60 V N 1.797 121.667 119.914 -0.073 0.000 2.380 60 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 60 V C 2.512 178.525 176.094 -0.135 0.000 1.063 60 V CA 2.056 64.339 62.300 -0.029 0.000 1.055 60 V CB -0.555 31.241 31.823 -0.044 0.000 0.657 60 V HN 0.435 nan 8.190 nan 0.000 0.455 61 R N 0.160 120.425 120.500 -0.391 0.000 2.096 61 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 61 R C 2.412 178.612 176.300 -0.166 0.000 1.127 61 R CA 1.995 57.772 56.100 -0.538 0.000 0.968 61 R CB -0.190 29.737 30.300 -0.622 0.000 0.861 61 R HN 0.741 nan 8.270 nan 0.000 0.440 62 R N -0.606 119.835 120.500 -0.099 0.000 2.280 62 R HA 0.104 4.444 4.340 -0.000 0.000 0.195 62 R C 1.937 178.215 176.300 -0.035 0.000 0.935 62 R CA 0.341 56.407 56.100 -0.057 0.000 1.033 62 R CB -0.158 30.083 30.300 -0.098 0.000 0.964 62 R HN 0.206 nan 8.270 nan 0.000 0.489 63 I N 0.405 120.995 120.570 0.033 0.000 2.394 63 I HA -0.193 3.976 4.170 -0.000 0.000 0.251 63 I C 0.989 177.072 176.117 -0.057 0.000 1.136 63 I CA 1.310 62.620 61.300 0.016 0.000 1.425 63 I CB 0.008 38.081 38.000 0.122 0.000 1.079 63 I HN 0.104 nan 8.210 nan 0.000 0.425 64 Y N 0.202 120.485 120.300 -0.029 0.000 2.507 64 Y HA 0.336 4.886 4.550 -0.000 0.000 0.254 64 Y C 1.806 177.719 175.900 0.021 0.000 1.171 64 Y CA 0.138 58.243 58.100 0.008 0.000 1.238 64 Y CB 0.237 38.725 38.460 0.046 0.000 1.148 64 Y HN 0.222 nan 8.280 nan 0.000 0.525 65 G N 0.033 108.904 108.800 0.118 0.000 2.435 65 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.245 65 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.245 65 G C 0.378 175.356 174.900 0.129 0.000 1.073 65 G CA 0.243 45.399 45.100 0.092 0.000 0.638 65 G HN 0.426 nan 8.290 nan 0.000 0.521 66 V N 0.958 120.984 119.914 0.187 0.000 2.583 66 V HA 0.376 4.496 4.120 -0.000 0.000 0.302 66 V C 1.355 177.544 176.094 0.158 0.000 1.033 66 V CA 0.191 62.622 62.300 0.219 0.000 1.194 66 V CB -0.042 31.997 31.823 0.360 0.000 0.879 66 V HN 0.493 nan 8.190 nan 0.000 0.482 67 L N 2.444 123.758 121.223 0.152 0.000 2.470 67 L HA 0.274 4.614 4.340 -0.000 0.000 0.243 67 L C 1.873 178.846 176.870 0.173 0.000 1.227 67 L CA -0.080 54.837 54.840 0.128 0.000 0.824 67 L CB 0.253 42.377 42.059 0.107 0.000 1.175 67 L HN 0.848 nan 8.230 nan 0.000 0.503 68 E N 0.881 121.174 120.200 0.155 0.000 2.019 68 E HA -0.291 4.059 4.350 -0.000 0.000 0.208 68 E C 1.986 178.712 176.600 0.210 0.000 1.030 68 E CA 2.024 58.552 56.400 0.213 0.000 0.856 68 E CB -0.150 29.637 29.700 0.144 0.000 0.781 68 E HN 0.442 nan 8.360 nan 0.000 0.471 69 R N 0.486 121.051 120.500 0.108 0.000 2.179 69 R HA -0.260 4.080 4.340 -0.000 0.000 0.238 69 R C 2.579 178.893 176.300 0.023 0.000 1.119 69 R CA 2.659 58.788 56.100 0.049 0.000 0.915 69 R CB -1.158 29.155 30.300 0.022 0.000 0.870 69 R HN 0.517 nan 8.270 nan 0.000 0.432 70 Q N -1.531 118.279 119.800 0.017 0.000 2.077 70 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 70 Q C 2.026 177.920 176.000 -0.177 0.000 0.989 70 Q CA 2.205 57.944 55.803 -0.107 0.000 0.853 70 Q CB -0.352 28.374 28.738 -0.020 0.000 0.907 70 Q HN 0.406 nan 8.270 nan 0.000 0.418 71 F N 1.206 121.148 119.950 -0.013 0.000 2.046 71 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 71 F C 2.463 178.382 175.800 0.198 0.000 1.123 71 F CA 2.191 60.297 58.000 0.177 0.000 1.199 71 F CB -0.632 38.489 39.000 0.202 0.000 0.972 71 F HN 0.034 nan 8.300 nan 0.000 0.474 72 R N 0.891 121.506 120.500 0.192 0.000 2.159 72 R HA -0.309 4.031 4.340 -0.000 0.000 0.249 72 R C 1.834 178.163 176.300 0.048 0.000 1.136 72 R CA 2.615 58.809 56.100 0.156 0.000 0.951 72 R CB -1.354 28.949 30.300 0.005 0.000 0.876 72 R HN 0.415 nan 8.270 nan 0.000 0.440 73 N N -1.000 117.653 118.700 -0.077 0.000 2.094 73 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 73 N C 1.482 176.935 175.510 -0.095 0.000 1.023 73 N CA 1.875 54.849 53.050 -0.126 0.000 0.857 73 N CB -0.470 37.880 38.487 -0.229 0.000 1.013 73 N HN 0.298 nan 8.380 nan 0.000 0.426 74 Y N -0.385 119.873 120.300 -0.069 0.000 2.165 74 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 74 Y C 2.252 178.076 175.900 -0.127 0.000 1.155 74 Y CA 0.966 58.997 58.100 -0.114 0.000 1.164 74 Y CB -1.062 37.303 38.460 -0.159 0.000 0.978 74 Y HN 0.235 nan 8.280 nan 0.000 0.513 75 Y N 0.989 121.226 120.300 -0.105 0.000 2.242 75 Y HA -0.197 4.353 4.550 -0.000 0.000 0.291 75 Y C 2.451 178.341 175.900 -0.016 0.000 1.137 75 Y CA 1.905 59.953 58.100 -0.087 0.000 1.181 75 Y CB -0.397 38.049 38.460 -0.024 0.000 0.989 75 Y HN 0.047 nan 8.280 nan 0.000 0.527 76 K N 0.222 120.565 120.400 -0.096 0.000 2.063 76 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 76 K C 2.165 178.650 176.600 -0.191 0.000 1.048 76 K CA 1.898 58.080 56.287 -0.175 0.000 0.928 76 K CB -0.231 32.242 32.500 -0.046 0.000 0.713 76 K HN 0.414 nan 8.250 nan 0.000 0.442 77 E N 0.324 120.457 120.200 -0.111 0.000 2.031 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 77 E C 1.696 178.226 176.600 -0.117 0.000 0.994 77 E CA 1.540 57.892 56.400 -0.081 0.000 0.800 77 E CB -0.340 29.351 29.700 -0.015 0.000 0.752 77 E HN 0.365 nan 8.360 nan 0.000 0.447 78 A N 0.996 123.733 122.820 -0.139 0.000 2.009 78 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 78 A C 2.367 179.842 177.584 -0.181 0.000 1.175 78 A CA 2.404 54.352 52.037 -0.148 0.000 0.651 78 A CB -1.196 17.714 19.000 -0.150 0.000 0.815 78 A HN 0.459 nan 8.150 nan 0.000 0.459 79 A N 0.859 123.517 122.820 -0.269 0.000 1.824 79 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 79 A C 2.176 179.683 177.584 -0.128 0.000 1.209 79 A CA 1.992 53.893 52.037 -0.226 0.000 0.614 79 A CB -0.737 18.097 19.000 -0.277 0.000 0.852 79 A HN 0.718 nan 8.150 nan 0.000 0.447 80 R N -0.019 120.415 120.500 -0.110 0.000 2.170 80 R HA -0.033 4.307 4.340 -0.000 0.000 0.242 80 R C 0.134 176.398 176.300 -0.060 0.000 1.145 80 R CA 0.840 56.897 56.100 -0.072 0.000 0.984 80 R CB -1.205 29.058 30.300 -0.061 0.000 0.869 80 R HN 0.406 nan 8.270 nan 0.000 0.455 81 L N 2.729 123.912 121.223 -0.067 0.000 2.584 81 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 81 L C 1.131 177.974 176.870 -0.045 0.000 1.195 81 L CA 0.161 54.970 54.840 -0.052 0.000 0.920 81 L CB 0.490 42.515 42.059 -0.056 0.000 1.173 81 L HN 0.234 nan 8.230 nan 0.000 0.489 82 K N 2.366 122.745 120.400 -0.035 0.000 2.366 82 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 82 K C 1.037 177.620 176.600 -0.028 0.000 1.045 82 K CA 0.852 57.122 56.287 -0.028 0.000 0.934 82 K CB -0.180 32.306 32.500 -0.023 0.000 0.746 82 K HN 0.826 nan 8.250 nan 0.000 0.470 83 G N 0.848 109.629 108.800 -0.032 0.000 2.511 83 G HA2 0.030 3.990 3.960 -0.000 0.000 0.316 83 G HA3 0.030 3.990 3.960 -0.000 0.000 0.316 83 G C -0.893 173.988 174.900 -0.030 0.000 1.210 83 G CA -0.751 44.331 45.100 -0.030 0.000 0.969 83 G HN 0.260 nan 8.290 nan 0.000 0.492 84 N N 0.017 118.703 118.700 -0.023 0.000 2.386 84 N HA -0.084 4.656 4.740 -0.000 0.000 0.273 84 N C 1.373 176.871 175.510 -0.020 0.000 1.331 84 N CA 0.405 53.446 53.050 -0.015 0.000 0.891 84 N CB 0.371 38.854 38.487 -0.007 0.000 1.139 84 N HN 0.332 nan 8.380 nan 0.000 0.487 85 T N 3.090 117.629 114.554 -0.025 0.000 2.760 85 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 85 T C 1.756 176.455 174.700 -0.002 0.000 1.047 85 T CA 1.533 63.607 62.100 -0.043 0.000 1.139 85 T CB -0.442 68.391 68.868 -0.058 0.000 0.855 85 T HN 0.755 nan 8.240 nan 0.000 0.471 86 G N 1.399 110.215 108.800 0.027 0.000 2.736 86 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 86 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 86 G C 1.301 176.210 174.900 0.016 0.000 1.327 86 G CA 0.804 45.931 45.100 0.045 0.000 0.818 86 G HN 0.413 nan 8.290 nan 0.000 0.611 87 E N 1.058 121.260 120.200 0.003 0.000 2.108 87 E HA -0.266 4.084 4.350 -0.000 0.000 0.203 87 E C 2.447 179.022 176.600 -0.042 0.000 1.022 87 E CA 1.786 58.175 56.400 -0.019 0.000 0.823 87 E CB -0.409 29.276 29.700 -0.025 0.000 0.744 87 E HN 0.281 nan 8.360 nan 0.000 0.456 88 N N 0.836 119.510 118.700 -0.043 0.000 2.096 88 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 88 N C 1.840 177.303 175.510 -0.078 0.000 1.017 88 N CA 1.251 54.264 53.050 -0.061 0.000 0.870 88 N CB -0.699 37.753 38.487 -0.059 0.000 1.024 88 N HN 0.181 nan 8.380 nan 0.000 0.434 89 L N 0.573 121.761 121.223 -0.057 0.000 1.989 89 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 89 L C 1.820 178.620 176.870 -0.116 0.000 1.071 89 L CA 1.537 56.335 54.840 -0.071 0.000 0.749 89 L CB -0.627 41.423 42.059 -0.016 0.000 0.890 89 L HN 0.119 nan 8.230 nan 0.000 0.431 90 L N -0.376 120.795 121.223 -0.086 0.000 2.079 90 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 90 L C 2.763 179.538 176.870 -0.159 0.000 1.081 90 L CA 1.898 56.670 54.840 -0.113 0.000 0.752 90 L CB -2.367 39.659 42.059 -0.054 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 A N -0.115 122.618 122.820 -0.145 0.000 1.858 91 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 91 A C 2.246 179.723 177.584 -0.179 0.000 1.190 91 A CA 1.170 53.115 52.037 -0.153 0.000 0.617 91 A CB -0.633 18.296 19.000 -0.119 0.000 0.827 91 A HN 0.270 nan 8.150 nan 0.000 0.443 92 L N -0.475 120.614 121.223 -0.224 0.000 2.043 92 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 92 L C 2.586 179.166 176.870 -0.484 0.000 1.075 92 L CA 1.705 56.335 54.840 -0.351 0.000 0.752 92 L CB -1.489 40.309 42.059 -0.435 0.000 0.891 92 L HN 0.415 nan 8.230 nan 0.000 0.432 93 L N -0.722 120.222 121.223 -0.465 0.000 1.988 93 L HA -0.204 4.135 4.340 -0.000 0.000 0.207 93 L C 2.465 179.243 176.870 -0.154 0.000 1.071 93 L CA 1.143 55.697 54.840 -0.477 0.000 0.744 93 L CB -0.562 41.026 42.059 -0.785 0.000 0.893 93 L HN 0.124 nan 8.230 nan 0.000 0.433 94 E N 0.379 120.539 120.200 -0.066 0.000 2.331 94 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 94 E C 1.969 178.594 176.600 0.042 0.000 1.008 94 E CA 1.016 57.477 56.400 0.102 0.000 0.843 94 E CB -0.248 29.425 29.700 -0.045 0.000 0.761 94 E HN 0.404 nan 8.360 nan 0.000 0.507 95 G N -0.366 108.393 108.800 -0.068 0.000 2.712 95 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.212 95 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.212 95 G C 0.385 175.205 174.900 -0.133 0.000 1.142 95 G CA -0.370 44.647 45.100 -0.138 0.000 0.789 95 G HN 0.075 nan 8.290 nan 0.000 0.535 96 R N 0.402 120.875 120.500 -0.046 0.000 2.484 96 R HA 0.110 4.449 4.340 -0.000 0.000 0.293 96 R C 1.354 177.707 176.300 0.089 0.000 1.023 96 R CA -0.574 55.550 56.100 0.041 0.000 1.037 96 R CB 0.899 31.266 30.300 0.111 0.000 0.951 96 R HN 0.173 nan 8.270 nan 0.000 0.418 97 L N 4.498 125.799 121.223 0.130 0.000 1.997 97 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 97 L C 1.897 178.857 176.870 0.150 0.000 1.074 97 L CA 2.415 57.353 54.840 0.163 0.000 0.763 97 L CB -0.574 41.636 42.059 0.251 0.000 0.890 97 L HN 0.796 nan 8.230 nan 0.000 0.434 98 D N -1.185 119.309 120.400 0.156 0.000 2.149 98 D HA -0.297 4.343 4.640 -0.000 0.000 0.194 98 D C 1.835 178.238 176.300 0.172 0.000 1.001 98 D CA 2.029 56.119 54.000 0.150 0.000 0.849 98 D CB -0.869 40.016 40.800 0.141 0.000 0.939 98 D HN 0.564 nan 8.370 nan 0.000 0.449 99 N N 0.142 118.958 118.700 0.193 0.000 2.092 99 N HA -0.120 4.620 4.740 -0.000 0.000 0.189 99 N C 1.949 177.614 175.510 0.257 0.000 1.040 99 N CA 1.841 55.032 53.050 0.235 0.000 0.845 99 N CB -0.244 38.426 38.487 0.305 0.000 1.017 99 N HN 0.051 nan 8.380 nan 0.000 0.426 100 V N 0.339 120.375 119.914 0.204 0.000 2.277 100 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 100 V C 2.332 178.539 176.094 0.188 0.000 1.067 100 V CA 1.775 64.189 62.300 0.190 0.000 1.047 100 V CB -0.786 31.072 31.823 0.060 0.000 0.649 100 V HN 0.201 nan 8.190 nan 0.000 0.447 101 V N -0.584 119.457 119.914 0.211 0.000 2.219 101 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 101 V C 2.221 178.431 176.094 0.193 0.000 1.053 101 V CA 2.804 65.274 62.300 0.283 0.000 1.009 101 V CB -0.982 31.004 31.823 0.272 0.000 0.636 101 V HN 0.679 nan 8.190 nan 0.000 0.445 102 Y N 1.486 121.829 120.300 0.073 0.000 2.102 102 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 102 Y C 2.706 178.560 175.900 -0.076 0.000 1.178 102 Y CA 2.022 60.117 58.100 -0.008 0.000 1.146 102 Y CB -0.461 37.979 38.460 -0.033 0.000 0.968 102 Y HN 0.043 nan 8.280 nan 0.000 0.504 103 R N 0.237 120.517 120.500 -0.368 0.000 2.080 103 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 103 R C 2.384 178.428 176.300 -0.426 0.000 1.137 103 R CA 2.095 57.919 56.100 -0.461 0.000 0.943 103 R CB -0.980 29.312 30.300 -0.013 0.000 0.846 103 R HN 0.521 nan 8.270 nan 0.000 0.431 104 M N -1.577 117.847 119.600 -0.293 0.000 2.115 104 M HA -0.153 4.327 4.480 -0.000 0.000 0.258 104 M C 1.856 177.802 176.300 -0.589 0.000 1.071 104 M CA 2.458 57.519 55.300 -0.399 0.000 1.100 104 M CB -0.343 32.022 32.600 -0.391 0.000 1.292 104 M HN 0.461 nan 8.290 nan 0.000 0.415 105 G N -1.605 106.744 108.800 -0.751 0.000 4.227 105 G HA2 0.074 4.033 3.960 -0.000 0.000 0.200 105 G HA3 0.074 4.033 3.960 -0.000 0.000 0.200 105 G C -0.072 174.569 174.900 -0.432 0.000 0.920 105 G CA -0.550 44.183 45.100 -0.611 0.000 0.953 105 G HN 0.280 nan 8.290 nan 0.000 0.323 106 F N 2.117 122.044 119.950 -0.038 0.000 2.657 106 F HA 0.385 4.912 4.527 -0.000 0.000 0.347 106 F C 1.403 177.214 175.800 0.018 0.000 1.180 106 F CA 0.576 58.571 58.000 -0.008 0.000 1.383 106 F CB -0.514 38.486 39.000 0.001 0.000 1.077 106 F HN 1.105 nan 8.300 nan 0.000 0.622 107 G N -0.209 108.717 108.800 0.210 0.000 2.801 107 G HA2 0.212 4.172 3.960 -0.000 0.000 0.686 107 G HA3 0.212 4.172 3.960 -0.000 0.000 0.686 107 G C 0.152 175.136 174.900 0.140 0.000 1.507 107 G CA -0.344 44.848 45.100 0.153 0.000 0.980 107 G HN 1.242 nan 8.290 nan 0.000 0.589 108 A N 1.230 124.120 122.820 0.118 0.000 2.070 108 A HA 0.738 5.058 4.320 -0.000 0.000 0.221 108 A C 1.928 179.608 177.584 0.159 0.000 1.603 108 A CA 2.112 54.222 52.037 0.121 0.000 0.639 108 A CB -0.783 18.258 19.000 0.068 0.000 1.235 108 A HN 2.530 nan 8.150 nan 0.000 0.518 109 T N -2.421 112.161 114.554 0.046 0.000 2.882 109 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 109 T C 0.790 175.390 174.700 -0.166 0.000 1.014 109 T CA -0.342 61.708 62.100 -0.084 0.000 1.049 109 T CB 0.921 69.750 68.868 -0.066 0.000 1.001 109 T HN 0.358 nan 8.240 nan 0.000 0.525 110 R N 1.238 121.482 120.500 -0.425 0.000 2.139 110 R HA -0.113 4.226 4.340 -0.000 0.000 0.243 110 R C 2.614 178.847 176.300 -0.112 0.000 1.145 110 R CA 1.362 57.259 56.100 -0.338 0.000 0.976 110 R CB -0.966 29.068 30.300 -0.443 0.000 0.866 110 R HN 0.850 nan 8.270 nan 0.000 0.449 111 A N 1.127 123.890 122.820 -0.096 0.000 1.969 111 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 111 A C 2.044 179.623 177.584 -0.009 0.000 1.169 111 A CA 1.307 53.324 52.037 -0.033 0.000 0.635 111 A CB -0.318 18.663 19.000 -0.031 0.000 0.810 111 A HN 0.408 nan 8.150 nan 0.000 0.445 112 E N 0.056 120.251 120.200 -0.009 0.000 2.077 112 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 112 E C 2.098 178.711 176.600 0.023 0.000 0.989 112 E CA 1.034 57.438 56.400 0.007 0.000 0.800 112 E CB -0.274 29.441 29.700 0.023 0.000 0.746 112 E HN 0.526 nan 8.360 nan 0.000 0.452 113 A N 1.538 124.391 122.820 0.055 0.000 1.940 113 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 113 A C 2.172 179.794 177.584 0.064 0.000 1.176 113 A CA 1.342 53.432 52.037 0.089 0.000 0.631 113 A CB -0.569 18.516 19.000 0.142 0.000 0.814 113 A HN 0.185 nan 8.150 nan 0.000 0.446 114 R N -0.792 119.739 120.500 0.052 0.000 2.122 114 R HA -0.271 4.069 4.340 -0.000 0.000 0.236 114 R C 2.526 178.859 176.300 0.055 0.000 1.129 114 R CA 2.391 58.528 56.100 0.061 0.000 0.925 114 R CB -0.522 29.812 30.300 0.057 0.000 0.850 114 R HN 0.759 nan 8.270 nan 0.000 0.431 115 Q N 0.502 120.301 119.800 -0.000 0.000 2.152 115 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 115 Q C 2.216 178.130 176.000 -0.144 0.000 0.985 115 Q CA 1.663 57.394 55.803 -0.119 0.000 0.863 115 Q CB -0.143 28.442 28.738 -0.255 0.000 0.904 115 Q HN 0.383 nan 8.270 nan 0.000 0.422 116 L N -0.694 120.490 121.223 -0.064 0.000 1.970 116 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 116 L C 2.372 179.263 176.870 0.034 0.000 1.071 116 L CA 1.388 56.212 54.840 -0.027 0.000 0.751 116 L CB -0.932 41.130 42.059 0.004 0.000 0.889 116 L HN 0.177 nan 8.230 nan 0.000 0.432 117 V N -0.338 119.606 119.914 0.050 0.000 2.220 117 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 117 V C 2.730 178.877 176.094 0.087 0.000 1.049 117 V CA 2.167 64.498 62.300 0.051 0.000 1.003 117 V CB -0.898 30.961 31.823 0.060 0.000 0.634 117 V HN 0.590 nan 8.190 nan 0.000 0.444 118 S N -0.113 115.670 115.700 0.139 0.000 2.428 118 S HA -0.293 4.177 4.470 -0.000 0.000 0.240 118 S C 1.406 176.111 174.600 0.176 0.000 1.036 118 S CA 2.080 60.384 58.200 0.173 0.000 1.009 118 S CB -0.589 62.757 63.200 0.245 0.000 0.803 118 S HN 0.800 nan 8.310 nan 0.000 0.486 119 H N 1.266 120.334 119.070 -0.003 0.000 2.640 119 H HA 0.431 4.986 4.556 -0.000 0.000 0.312 119 H C 0.375 175.689 175.328 -0.022 0.000 1.110 119 H CA -0.236 55.807 56.048 -0.009 0.000 1.098 119 H CB -0.366 29.393 29.762 -0.005 0.000 1.485 119 H HN 0.419 nan 8.280 nan 0.000 0.526 120 K N -0.102 120.329 120.400 0.051 0.000 3.003 120 K HA -0.230 4.090 4.320 -0.000 0.000 0.257 120 K C 0.333 176.930 176.600 -0.004 0.000 0.958 120 K CA 0.632 56.920 56.287 0.001 0.000 0.707 120 K CB -1.251 31.240 32.500 -0.015 0.000 1.279 120 K HN 0.468 nan 8.250 nan 0.000 0.479 121 A N 0.704 123.526 122.820 0.003 0.000 2.708 121 A HA 0.310 4.630 4.320 -0.000 0.000 0.293 121 A C 0.079 177.611 177.584 -0.087 0.000 1.303 121 A CA -0.327 51.690 52.037 -0.033 0.000 0.949 121 A CB 0.206 19.196 19.000 -0.017 0.000 1.121 121 A HN 0.240 nan 8.150 nan 0.000 0.542 122 I N -1.212 119.304 120.570 -0.091 0.000 2.969 122 I HA 0.573 4.743 4.170 -0.000 0.000 0.307 122 I C -0.832 175.213 176.117 -0.120 0.000 1.149 122 I CA -1.077 60.146 61.300 -0.128 0.000 1.008 122 I CB 1.804 39.744 38.000 -0.100 0.000 1.232 122 I HN 0.181 nan 8.210 nan 0.000 0.435 123 M N 4.731 124.257 119.600 -0.123 0.000 2.106 123 M HA 0.490 4.970 4.480 -0.000 0.000 0.288 123 M C -1.783 174.479 176.300 -0.064 0.000 0.941 123 M CA -0.665 54.581 55.300 -0.091 0.000 0.934 123 M CB 1.341 33.894 32.600 -0.077 0.000 1.551 123 M HN 0.241 nan 8.290 nan 0.000 0.437 124 V N 6.334 126.204 119.914 -0.073 0.000 2.313 124 V HA 0.381 4.501 4.120 -0.000 0.000 0.278 124 V C 0.046 176.147 176.094 0.010 0.000 1.017 124 V CA -0.554 61.730 62.300 -0.027 0.000 0.823 124 V CB 0.742 32.511 31.823 -0.090 0.000 1.010 124 V HN 0.986 nan 8.190 nan 0.000 0.443 125 N N 4.380 123.104 118.700 0.040 0.000 2.714 125 N HA -0.195 4.545 4.740 -0.000 0.000 0.253 125 N C 1.117 176.642 175.510 0.025 0.000 1.024 125 N CA 1.500 54.578 53.050 0.047 0.000 0.726 125 N CB -0.908 37.622 38.487 0.070 0.000 0.908 125 N HN 1.357 nan 8.380 nan 0.000 0.542 126 G N -1.530 107.276 108.800 0.009 0.000 2.162 126 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 126 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 126 G C 0.083 174.977 174.900 -0.011 0.000 0.976 126 G CA 0.731 45.832 45.100 0.000 0.000 0.655 126 G HN 0.532 nan 8.290 nan 0.000 0.533 127 R N -0.812 119.674 120.500 -0.023 0.000 2.561 127 R HA 0.647 4.987 4.340 -0.000 0.000 0.297 127 R C -0.081 176.170 176.300 -0.080 0.000 0.969 127 R CA -0.449 55.625 56.100 -0.042 0.000 0.879 127 R CB 2.201 32.480 30.300 -0.034 0.000 1.178 127 R HN 0.446 nan 8.270 nan 0.000 0.445 128 V N 4.401 124.268 119.914 -0.078 0.000 2.583 128 V HA 0.543 4.663 4.120 -0.000 0.000 0.287 128 V C -0.550 175.465 176.094 -0.132 0.000 1.051 128 V CA -0.061 62.182 62.300 -0.095 0.000 1.010 128 V CB 1.163 32.946 31.823 -0.066 0.000 0.988 128 V HN 0.485 nan 8.190 nan 0.000 0.478 129 V N 6.388 126.202 119.914 -0.168 0.000 3.074 129 V HA 0.613 4.733 4.120 -0.000 0.000 0.314 129 V C 0.148 176.171 176.094 -0.118 0.000 1.117 129 V CA -0.329 61.844 62.300 -0.212 0.000 1.014 129 V CB 2.150 33.702 31.823 -0.451 0.000 1.057 129 V HN 0.959 nan 8.190 nan 0.000 0.438 130 N N 0.462 119.115 118.700 -0.079 0.000 2.081 130 N HA 0.198 4.937 4.740 -0.000 0.000 0.230 130 N C -0.586 174.936 175.510 0.020 0.000 1.351 130 N CA -0.109 52.932 53.050 -0.015 0.000 0.840 130 N CB 0.778 39.259 38.487 -0.010 0.000 1.189 130 N HN 0.578 nan 8.380 nan 0.000 0.503 131 I N 1.380 121.963 120.570 0.021 0.000 2.321 131 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 131 I C 1.386 177.583 176.117 0.134 0.000 0.998 131 I CA -0.632 60.719 61.300 0.085 0.000 1.227 131 I CB 1.895 39.966 38.000 0.118 0.000 1.368 131 I HN -0.006 nan 8.210 nan 0.000 0.466 132 A N 4.288 127.189 122.820 0.135 0.000 1.855 132 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 132 A C 2.216 179.917 177.584 0.196 0.000 1.191 132 A CA 1.866 53.997 52.037 0.157 0.000 0.613 132 A CB -0.721 18.365 19.000 0.144 0.000 0.829 132 A HN 0.792 nan 8.150 nan 0.000 0.442 133 S N -1.450 114.367 115.700 0.196 0.000 2.571 133 S HA -0.115 4.354 4.470 -0.000 0.000 0.245 133 S C 0.620 175.340 174.600 0.199 0.000 0.976 133 S CA 0.368 58.700 58.200 0.220 0.000 0.954 133 S CB -0.927 62.387 63.200 0.189 0.000 0.756 133 S HN 0.491 nan 8.310 nan 0.000 0.535 134 Y N 2.684 123.030 120.300 0.076 0.000 2.805 134 Y HA 0.193 4.743 4.550 -0.000 0.000 0.337 134 Y C 0.439 176.353 175.900 0.023 0.000 1.252 134 Y CA -0.090 58.037 58.100 0.044 0.000 1.515 134 Y CB 0.292 38.768 38.460 0.026 0.000 1.305 134 Y HN 0.127 nan 8.280 nan 0.000 0.600 135 Q N 4.562 123.942 119.800 -0.700 0.000 2.398 135 Q HA 0.387 4.727 4.340 -0.000 0.000 0.251 135 Q C -1.385 174.211 176.000 -0.675 0.000 0.999 135 Q CA -0.479 55.025 55.803 -0.499 0.000 0.874 135 Q CB 0.858 29.409 28.738 -0.311 0.000 1.215 135 Q HN 0.591 nan 8.270 nan 0.000 0.470 136 V N 4.220 123.909 119.914 -0.374 0.000 2.352 136 V HA 0.173 4.293 4.120 -0.000 0.000 0.253 136 V C 0.248 176.175 176.094 -0.278 0.000 1.083 136 V CA -0.373 61.769 62.300 -0.264 0.000 0.993 136 V CB -0.371 31.250 31.823 -0.336 0.000 1.111 136 V HN 0.897 nan 8.190 nan 0.000 0.490 137 S N 7.448 123.103 115.700 -0.074 0.000 2.572 137 S HA 0.258 4.728 4.470 -0.000 0.000 0.267 137 S C -1.903 172.907 174.600 0.350 0.000 1.361 137 S CA -0.840 57.415 58.200 0.092 0.000 1.009 137 S CB 0.138 63.372 63.200 0.058 0.000 0.888 137 S HN 0.613 nan 8.310 nan 0.000 0.553 138 P HA 0.136 nan 4.420 nan 0.000 0.271 138 P C -0.089 177.361 177.300 0.250 0.000 1.233 138 P CA -0.045 63.270 63.100 0.357 0.000 0.789 138 P CB 0.107 31.861 31.700 0.091 0.000 0.951 139 N N -2.365 116.440 118.700 0.175 0.000 2.895 139 N HA -0.177 4.563 4.740 -0.000 0.000 0.237 139 N C -0.409 175.207 175.510 0.177 0.000 0.934 139 N CA 1.459 54.590 53.050 0.135 0.000 0.984 139 N CB -2.211 36.327 38.487 0.085 0.000 1.089 139 N HN 0.531 nan 8.380 nan 0.000 0.604 140 D N 0.770 121.321 120.400 0.252 0.000 2.425 140 D HA 0.259 4.898 4.640 -0.000 0.000 0.247 140 D C 0.699 177.123 176.300 0.207 0.000 1.147 140 D CA -0.152 53.972 54.000 0.207 0.000 0.879 140 D CB 0.968 41.889 40.800 0.201 0.000 1.179 140 D HN 0.196 nan 8.370 nan 0.000 0.456 141 V N 0.454 120.456 119.914 0.146 0.000 2.607 141 V HA 0.664 4.784 4.120 -0.000 0.000 0.289 141 V C 0.021 176.186 176.094 0.120 0.000 1.053 141 V CA -0.603 61.776 62.300 0.131 0.000 0.996 141 V CB 1.485 33.363 31.823 0.092 0.000 0.995 141 V HN 0.216 nan 8.190 nan 0.000 0.476 142 V N 3.176 123.174 119.914 0.140 0.000 2.876 142 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 142 V C -0.035 176.118 176.094 0.098 0.000 1.085 142 V CA 0.153 62.526 62.300 0.122 0.000 0.945 142 V CB 1.713 33.656 31.823 0.200 0.000 1.017 142 V HN 1.357 nan 8.190 nan 0.000 0.428 143 S N 2.564 118.225 115.700 -0.065 0.000 2.636 143 S HA 0.715 5.185 4.470 -0.000 0.000 0.268 143 S C -1.418 172.932 174.600 -0.418 0.000 1.159 143 S CA -0.619 57.450 58.200 -0.219 0.000 0.815 143 S CB 1.355 64.505 63.200 -0.083 0.000 1.130 143 S HN 0.530 nan 8.310 nan 0.000 0.471 144 I N 1.696 121.985 120.570 -0.468 0.000 2.783 144 I HA 0.540 4.710 4.170 -0.000 0.000 0.312 144 I C 0.459 176.461 176.117 -0.191 0.000 0.988 144 I CA -1.123 59.947 61.300 -0.382 0.000 1.182 144 I CB 0.735 38.512 38.000 -0.371 0.000 1.368 144 I HN 0.433 nan 8.210 nan 0.000 0.511 145 R N 2.516 122.933 120.500 -0.139 0.000 2.272 145 R HA 0.076 4.416 4.340 -0.000 0.000 0.334 145 R C 0.737 177.000 176.300 -0.063 0.000 1.117 145 R CA -0.235 55.815 56.100 -0.084 0.000 0.966 145 R CB 0.629 30.892 30.300 -0.062 0.000 1.049 145 R HN 0.572 nan 8.270 nan 0.000 0.477 146 E N 2.920 123.089 120.200 -0.052 0.000 2.197 146 E HA -0.335 4.015 4.350 -0.000 0.000 0.205 146 E C 1.365 177.950 176.600 -0.025 0.000 1.029 146 E CA 2.068 58.447 56.400 -0.035 0.000 0.828 146 E CB -0.334 29.350 29.700 -0.025 0.000 0.737 146 E HN 0.529 nan 8.360 nan 0.000 0.464 147 K N 0.692 121.078 120.400 -0.024 0.000 2.160 147 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 147 K C 1.531 178.123 176.600 -0.013 0.000 1.047 147 K CA 1.917 58.195 56.287 -0.016 0.000 0.930 147 K CB -0.168 32.324 32.500 -0.015 0.000 0.720 147 K HN 0.210 nan 8.250 nan 0.000 0.450 148 A N 0.613 123.421 122.820 -0.020 0.000 2.674 148 A HA 0.169 4.489 4.320 -0.000 0.000 0.274 148 A C 1.046 178.616 177.584 -0.024 0.000 1.065 148 A CA -0.184 51.843 52.037 -0.016 0.000 0.978 148 A CB -0.032 18.962 19.000 -0.010 0.000 1.242 148 A HN 0.375 nan 8.150 nan 0.000 0.583 149 K N -0.125 120.254 120.400 -0.034 0.000 2.585 149 K HA -0.012 4.308 4.320 -0.000 0.000 0.194 149 K C 1.083 177.675 176.600 -0.014 0.000 1.037 149 K CA 1.416 57.678 56.287 -0.042 0.000 0.964 149 K CB -0.078 32.390 32.500 -0.053 0.000 0.787 149 K HN 0.065 nan 8.250 nan 0.000 0.488 150 K N 1.377 121.772 120.400 -0.008 0.000 2.358 150 K HA 0.117 4.437 4.320 -0.000 0.000 0.197 150 K C -0.345 176.257 176.600 0.004 0.000 1.025 150 K CA -0.016 56.272 56.287 0.001 0.000 1.104 150 K CB 0.282 32.783 32.500 0.000 0.000 0.855 150 K HN 0.266 nan 8.250 nan 0.000 0.531 151 Q N 0.234 120.034 119.800 0.001 0.000 2.342 151 Q HA -0.060 4.280 4.340 -0.000 0.000 0.330 151 Q C 0.470 176.476 176.000 0.009 0.000 1.117 151 Q CA 0.572 56.377 55.803 0.003 0.000 1.010 151 Q CB 0.601 29.338 28.738 -0.002 0.000 1.204 151 Q HN 0.121 nan 8.270 nan 0.000 0.400 152 S N 2.016 117.721 115.700 0.008 0.000 2.547 152 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 152 S C 1.377 175.986 174.600 0.014 0.000 0.980 152 S CA 1.183 59.389 58.200 0.010 0.000 0.941 152 S CB -0.070 63.134 63.200 0.008 0.000 0.763 152 S HN 0.552 nan 8.310 nan 0.000 0.532 153 R N 1.277 121.786 120.500 0.015 0.000 2.048 153 R HA 0.081 4.421 4.340 -0.000 0.000 0.221 153 R C 2.252 178.575 176.300 0.039 0.000 1.174 153 R CA 1.141 57.255 56.100 0.022 0.000 0.971 153 R CB -1.437 28.872 30.300 0.014 0.000 0.863 153 R HN 0.284 nan 8.270 nan 0.000 0.439 154 V N 1.965 121.908 119.914 0.050 0.000 2.277 154 V HA -0.409 3.711 4.120 -0.000 0.000 0.255 154 V C 2.460 178.603 176.094 0.082 0.000 1.074 154 V CA 2.515 64.868 62.300 0.090 0.000 1.058 154 V CB -1.156 30.720 31.823 0.088 0.000 0.656 154 V HN 0.553 nan 8.190 nan 0.000 0.449 155 K N 2.654 123.086 120.400 0.054 0.000 1.978 155 K HA -0.139 4.181 4.320 -0.000 0.000 0.214 155 K C 2.354 178.970 176.600 0.027 0.000 1.049 155 K CA 2.110 58.420 56.287 0.039 0.000 0.939 155 K CB -1.291 31.225 32.500 0.026 0.000 0.721 155 K HN 0.597 nan 8.250 nan 0.000 0.441 156 A N 1.758 124.592 122.820 0.024 0.000 2.084 156 A HA -0.068 4.252 4.320 -0.000 0.000 0.221 156 A C 2.436 180.032 177.584 0.019 0.000 1.161 156 A CA 1.977 54.024 52.037 0.018 0.000 0.653 156 A CB -0.691 18.320 19.000 0.018 0.000 0.802 156 A HN 0.592 nan 8.150 nan 0.000 0.457 157 A N 0.175 123.013 122.820 0.030 0.000 1.832 157 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 157 A C 1.912 179.491 177.584 -0.008 0.000 1.204 157 A CA 1.337 53.392 52.037 0.031 0.000 0.606 157 A CB -0.806 18.233 19.000 0.065 0.000 0.849 157 A HN 0.517 nan 8.150 nan 0.000 0.445 158 L N 0.232 121.446 121.223 -0.015 0.000 2.551 158 L HA -0.175 4.165 4.340 -0.000 0.000 0.230 158 L C 2.274 179.109 176.870 -0.058 0.000 1.163 158 L CA 1.434 56.234 54.840 -0.067 0.000 0.826 158 L CB -0.648 41.386 42.059 -0.042 0.000 0.943 158 L HN 0.612 nan 8.230 nan 0.000 0.452 159 E N 1.380 121.562 120.200 -0.029 0.000 2.008 159 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 159 E C 2.066 178.646 176.600 -0.032 0.000 0.986 159 E CA 1.161 57.546 56.400 -0.024 0.000 0.807 159 E CB -0.031 29.664 29.700 -0.008 0.000 0.766 159 E HN 0.495 nan 8.360 nan 0.000 0.450 160 L N -0.220 120.990 121.223 -0.023 0.000 2.651 160 L HA 0.039 4.379 4.340 -0.000 0.000 0.236 160 L C 2.071 178.911 176.870 -0.050 0.000 1.173 160 L CA 1.397 56.225 54.840 -0.020 0.000 0.843 160 L CB -1.990 40.072 42.059 0.006 0.000 0.964 160 L HN 0.069 nan 8.230 nan 0.000 0.454 161 A N 0.691 123.461 122.820 -0.083 0.000 2.178 161 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 161 A C 2.377 179.898 177.584 -0.105 0.000 1.157 161 A CA 1.458 53.417 52.037 -0.130 0.000 0.689 161 A CB -0.415 18.488 19.000 -0.161 0.000 0.787 161 A HN 0.688 nan 8.150 nan 0.000 0.465 162 E N -0.066 120.092 120.200 -0.070 0.000 2.014 162 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 162 E C 1.594 178.168 176.600 -0.044 0.000 0.980 162 E CA 1.232 57.599 56.400 -0.055 0.000 0.807 162 E CB -0.209 29.467 29.700 -0.039 0.000 0.770 162 E HN 0.617 nan 8.360 nan 0.000 0.451 163 Q N 0.274 120.058 119.800 -0.027 0.000 2.515 163 Q HA 0.021 4.361 4.340 -0.000 0.000 0.212 163 Q C 0.176 176.173 176.000 -0.006 0.000 0.970 163 Q CA 0.440 56.238 55.803 -0.009 0.000 0.941 163 Q CB 0.076 28.817 28.738 0.006 0.000 0.998 163 Q HN -0.055 nan 8.270 nan 0.000 0.518 164 R N 0.382 120.858 120.500 -0.039 0.000 2.732 164 R HA 0.316 4.656 4.340 -0.000 0.000 0.278 164 R C -1.022 175.216 176.300 -0.103 0.000 0.976 164 R CA -0.711 55.349 56.100 -0.067 0.000 0.963 164 R CB 1.002 31.233 30.300 -0.116 0.000 1.150 164 R HN -0.175 nan 8.270 nan 0.000 0.478 165 E N 1.887 122.016 120.200 -0.118 0.000 2.313 165 E HA 0.240 4.590 4.350 -0.000 0.000 0.272 165 E C -0.910 175.564 176.600 -0.210 0.000 1.038 165 E CA -0.091 56.230 56.400 -0.132 0.000 0.863 165 E CB 0.795 30.440 29.700 -0.093 0.000 1.060 165 E HN 0.373 nan 8.360 nan 0.000 0.402 166 K N 4.337 124.609 120.400 -0.212 0.000 2.130 166 K HA 0.370 4.690 4.320 -0.000 0.000 0.268 166 K C -2.091 174.291 176.600 -0.364 0.000 0.983 166 K CA -1.818 54.298 56.287 -0.284 0.000 0.893 166 K CB 1.115 33.474 32.500 -0.234 0.000 1.066 166 K HN 0.522 nan 8.250 nan 0.000 0.450 167 P HA 0.072 nan 4.420 nan 0.000 0.278 167 P C -0.118 176.770 177.300 -0.687 0.000 1.238 167 P CA -0.208 62.342 63.100 -0.916 0.000 0.794 167 P CB 0.729 31.536 31.700 -1.488 0.000 0.955 168 T N -2.369 111.861 114.554 -0.539 0.000 3.251 168 T HA 0.220 4.570 4.350 -0.000 0.000 0.259 168 T C 0.174 174.828 174.700 -0.077 0.000 0.998 168 T CA -0.362 61.601 62.100 -0.228 0.000 0.905 168 T CB -0.949 67.868 68.868 -0.085 0.000 1.067 168 T HN 0.657 nan 8.240 nan 0.000 0.569 169 W N 1.595 122.846 121.300 -0.082 0.000 2.467 169 W HA 0.681 5.341 4.660 -0.000 0.000 0.369 169 W C -1.055 175.367 176.519 -0.162 0.000 0.938 169 W CA -1.732 55.531 57.345 -0.137 0.000 1.845 169 W CB -0.384 28.979 29.460 -0.161 0.000 1.167 169 W HN 0.166 nan 8.180 nan 0.000 0.558 170 L N -1.670 119.483 121.223 -0.116 0.000 2.591 170 L HA 0.575 4.915 4.340 -0.000 0.000 0.257 170 L C -0.919 175.903 176.870 -0.081 0.000 0.935 170 L CA -1.882 52.940 54.840 -0.031 0.000 0.873 170 L CB 1.486 43.584 42.059 0.066 0.000 1.397 170 L HN 0.004 nan 8.230 nan 0.000 0.414 171 E N 1.889 122.077 120.200 -0.021 0.000 2.103 171 E HA 0.489 4.839 4.350 -0.000 0.000 0.254 171 E C -1.001 175.589 176.600 -0.016 0.000 0.940 171 E CA -0.682 55.698 56.400 -0.033 0.000 0.771 171 E CB 2.361 32.054 29.700 -0.012 0.000 1.153 171 E HN 0.509 nan 8.360 nan 0.000 0.428 172 V N 2.941 122.821 119.914 -0.058 0.000 2.394 172 V HA 0.200 4.320 4.120 -0.000 0.000 0.282 172 V C -0.876 175.190 176.094 -0.046 0.000 1.031 172 V CA -0.528 61.742 62.300 -0.051 0.000 0.881 172 V CB 1.646 33.377 31.823 -0.153 0.000 0.982 172 V HN 0.535 nan 8.190 nan 0.000 0.451 173 D N 5.404 125.806 120.400 0.004 0.000 2.373 173 D HA 0.518 5.158 4.640 -0.000 0.000 0.227 173 D C 0.898 177.212 176.300 0.024 0.000 1.091 173 D CA 0.237 54.241 54.000 0.007 0.000 0.840 173 D CB 1.822 42.636 40.800 0.024 0.000 1.060 173 D HN 0.671 nan 8.370 nan 0.000 0.502 174 A N 3.515 126.331 122.820 -0.007 0.000 2.131 174 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 174 A C 1.774 179.380 177.584 0.037 0.000 1.158 174 A CA 1.558 53.598 52.037 0.006 0.000 0.665 174 A CB -0.748 18.238 19.000 -0.023 0.000 0.795 174 A HN 0.637 nan 8.150 nan 0.000 0.460 175 G N 0.152 108.971 108.800 0.031 0.000 2.707 175 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.192 175 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.192 175 G C 0.754 175.683 174.900 0.047 0.000 1.471 175 G CA 0.631 45.750 45.100 0.032 0.000 0.865 175 G HN 0.420 nan 8.290 nan 0.000 0.529 176 K N 1.227 121.654 120.400 0.045 0.000 3.025 176 K HA 0.240 4.560 4.320 -0.000 0.000 0.260 176 K C 0.386 177.026 176.600 0.066 0.000 1.023 176 K CA -0.096 56.216 56.287 0.042 0.000 1.194 176 K CB -0.391 32.126 32.500 0.028 0.000 1.094 176 K HN 0.218 nan 8.250 nan 0.000 0.460 177 M N -0.365 119.307 119.600 0.121 0.000 2.206 177 M HA -0.259 4.221 4.480 -0.000 0.000 0.197 177 M C -0.078 176.378 176.300 0.259 0.000 0.375 177 M CA 0.798 56.250 55.300 0.252 0.000 0.410 177 M CB -2.155 30.495 32.600 0.084 0.000 1.204 177 M HN 0.281 nan 8.290 nan 0.000 0.932 178 E N 1.207 121.528 120.200 0.202 0.000 4.521 178 E HA 0.615 4.965 4.350 -0.000 0.000 0.562 178 E C 1.179 177.936 176.600 0.262 0.000 1.127 178 E CA 1.297 57.799 56.400 0.169 0.000 3.733 178 E CB 0.140 29.898 29.700 0.097 0.000 1.950 178 E HN 0.729 nan 8.360 nan 0.000 0.434 179 G N 0.805 109.705 108.800 0.166 0.000 2.673 179 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.566 179 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.566 179 G C -0.677 174.327 174.900 0.173 0.000 1.170 179 G CA -0.194 45.004 45.100 0.163 0.000 1.242 179 G HN 0.263 nan 8.290 nan 0.000 0.568 180 T N 2.276 116.913 114.554 0.139 0.000 2.767 180 T HA 0.451 4.801 4.350 -0.000 0.000 0.284 180 T C 0.063 174.902 174.700 0.232 0.000 0.973 180 T CA -0.399 61.800 62.100 0.165 0.000 0.996 180 T CB 1.491 70.422 68.868 0.105 0.000 0.927 180 T HN 0.634 nan 8.240 nan 0.000 0.456 181 F N 4.307 124.328 119.950 0.118 0.000 2.678 181 F HA 0.256 4.783 4.527 -0.000 0.000 0.358 181 F C 1.478 177.360 175.800 0.136 0.000 1.256 181 F CA -1.081 57.013 58.000 0.156 0.000 1.278 181 F CB -0.716 38.372 39.000 0.146 0.000 1.681 181 F HN 0.579 nan 8.300 nan 0.000 0.661 182 K N 1.659 122.034 120.400 -0.042 0.000 2.031 182 K HA -0.276 4.044 4.320 -0.000 0.000 0.228 182 K C 0.299 176.771 176.600 -0.214 0.000 1.050 182 K CA 2.401 58.634 56.287 -0.090 0.000 0.980 182 K CB -0.084 32.386 32.500 -0.049 0.000 0.738 182 K HN 0.543 nan 8.250 nan 0.000 0.451 183 R N -1.561 118.682 120.500 -0.427 0.000 2.764 183 R HA 0.278 4.618 4.340 -0.000 0.000 0.276 183 R C -1.529 174.418 176.300 -0.587 0.000 1.021 183 R CA -1.043 54.800 56.100 -0.429 0.000 0.870 183 R CB 0.117 30.310 30.300 -0.179 0.000 1.293 183 R HN -0.267 nan 8.270 nan 0.000 0.469 184 K N 2.324 122.516 120.400 -0.346 0.000 2.491 184 K HA 0.106 4.426 4.320 -0.000 0.000 0.279 184 K C -1.906 174.490 176.600 -0.342 0.000 1.026 184 K CA -0.779 55.336 56.287 -0.286 0.000 1.070 184 K CB 0.043 32.459 32.500 -0.140 0.000 0.887 184 K HN 0.514 nan 8.250 nan 0.000 0.481 185 P HA 0.059 nan 4.420 nan 0.000 0.276 185 P C -0.003 177.121 177.300 -0.293 0.000 1.264 185 P CA -0.173 62.548 63.100 -0.631 0.000 0.769 185 P CB 0.730 31.466 31.700 -1.607 0.000 0.840 186 E N 3.128 123.261 120.200 -0.111 0.000 2.398 186 E HA -0.042 4.308 4.350 -0.000 0.000 0.263 186 E C 1.257 177.839 176.600 -0.030 0.000 1.046 186 E CA -0.154 56.213 56.400 -0.054 0.000 0.908 186 E CB 0.773 30.468 29.700 -0.008 0.000 0.963 186 E HN 0.217 nan 8.360 nan 0.000 0.431 187 R N 2.089 122.575 120.500 -0.024 0.000 2.154 187 R HA -0.155 4.185 4.340 -0.000 0.000 0.248 187 R C 1.903 178.223 176.300 0.032 0.000 1.155 187 R CA 2.143 58.242 56.100 -0.002 0.000 0.979 187 R CB -0.424 29.875 30.300 -0.002 0.000 0.869 187 R HN 0.404 nan 8.270 nan 0.000 0.452 188 S N 0.732 116.454 115.700 0.036 0.000 2.361 188 S HA -0.163 4.306 4.470 -0.000 0.000 0.214 188 S C 1.148 175.802 174.600 0.089 0.000 1.034 188 S CA 1.701 59.932 58.200 0.052 0.000 1.025 188 S CB -0.555 62.669 63.200 0.041 0.000 0.996 188 S HN 0.682 nan 8.310 nan 0.000 0.422 189 D N 0.825 121.300 120.400 0.125 0.000 2.403 189 D HA -0.018 4.622 4.640 -0.000 0.000 0.227 189 D C 1.133 177.627 176.300 0.324 0.000 0.995 189 D CA 0.397 54.517 54.000 0.199 0.000 0.928 189 D CB -0.136 40.813 40.800 0.248 0.000 0.887 189 D HN 0.288 nan 8.370 nan 0.000 0.529 190 L N 0.070 121.434 121.223 0.236 0.000 2.858 190 L HA 0.176 4.515 4.340 -0.000 0.000 0.251 190 L C 0.618 177.583 176.870 0.157 0.000 1.149 190 L CA -0.171 54.812 54.840 0.238 0.000 0.955 190 L CB 0.201 42.288 42.059 0.046 0.000 1.289 190 L HN 0.068 nan 8.230 nan 0.000 0.542 191 S N 0.449 116.220 115.700 0.118 0.000 2.614 191 S HA 0.524 4.994 4.470 -0.000 0.000 0.251 191 S C 0.215 174.877 174.600 0.104 0.000 1.388 191 S CA 0.107 58.361 58.200 0.089 0.000 0.973 191 S CB 1.299 64.538 63.200 0.065 0.000 0.926 191 S HN 0.421 nan 8.310 nan 0.000 0.580 192 A N -0.378 122.492 122.820 0.084 0.000 2.645 192 A HA 0.388 4.708 4.320 -0.000 0.000 0.291 192 A C 0.026 177.648 177.584 0.063 0.000 1.030 192 A CA -0.025 52.064 52.037 0.087 0.000 0.566 192 A CB -0.733 18.340 19.000 0.120 0.000 1.527 192 A HN 0.655 nan 8.150 nan 0.000 0.684 193 D N 0.084 120.519 120.400 0.059 0.000 2.234 193 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 193 D C 1.038 177.364 176.300 0.043 0.000 0.962 193 D CA 0.986 55.010 54.000 0.040 0.000 0.855 193 D CB 0.043 40.861 40.800 0.030 0.000 0.951 193 D HN 0.525 nan 8.370 nan 0.000 0.500 194 I N 2.713 123.318 120.570 0.058 0.000 2.662 194 I HA -0.111 4.059 4.170 -0.000 0.000 0.285 194 I C -0.688 175.468 176.117 0.065 0.000 1.161 194 I CA -0.162 61.175 61.300 0.062 0.000 1.415 194 I CB 0.111 38.160 38.000 0.080 0.000 1.385 194 I HN -0.151 nan 8.210 nan 0.000 0.552 195 N N 6.221 124.968 118.700 0.078 0.000 2.936 195 N HA 0.055 4.795 4.740 -0.000 0.000 0.243 195 N C 0.866 176.489 175.510 0.189 0.000 1.149 195 N CA -0.731 52.387 53.050 0.113 0.000 0.914 195 N CB 0.989 39.539 38.487 0.106 0.000 1.179 195 N HN 0.648 nan 8.380 nan 0.000 0.502 196 E N 2.554 122.829 120.200 0.125 0.000 2.169 196 E HA -0.423 3.927 4.350 -0.000 0.000 0.202 196 E C 1.271 177.937 176.600 0.110 0.000 1.016 196 E CA 1.785 58.244 56.400 0.099 0.000 0.817 196 E CB -0.674 29.072 29.700 0.076 0.000 0.736 196 E HN 0.825 nan 8.360 nan 0.000 0.462 197 H N 1.838 120.911 119.070 0.004 0.000 2.407 197 H HA -0.193 4.363 4.556 -0.000 0.000 0.293 197 H C 2.357 177.679 175.328 -0.010 0.000 1.122 197 H CA 1.797 57.848 56.048 0.006 0.000 1.232 197 H CB -1.067 28.701 29.762 0.009 0.000 1.361 197 H HN 0.300 nan 8.280 nan 0.000 0.498 198 L N 0.616 121.492 121.223 -0.579 0.000 1.990 198 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 198 L C 3.050 179.733 176.870 -0.311 0.000 1.072 198 L CA 2.070 56.570 54.840 -0.566 0.000 0.755 198 L CB -0.399 41.528 42.059 -0.220 0.000 0.889 198 L HN 0.423 nan 8.230 nan 0.000 0.432 199 I N -1.289 119.152 120.570 -0.214 0.000 2.226 199 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 199 I C 2.376 178.274 176.117 -0.364 0.000 1.100 199 I CA 1.832 62.968 61.300 -0.273 0.000 1.374 199 I CB -1.075 36.804 38.000 -0.201 0.000 1.057 199 I HN 0.118 nan 8.210 nan 0.000 0.413 200 V N -0.029 119.751 119.914 -0.223 0.000 2.688 200 V HA -0.226 3.894 4.120 -0.000 0.000 0.256 200 V C 2.055 178.087 176.094 -0.104 0.000 1.084 200 V CA 2.186 64.418 62.300 -0.114 0.000 1.103 200 V CB -1.105 30.780 31.823 0.104 0.000 0.688 200 V HN 0.683 nan 8.190 nan 0.000 0.480 201 E N 0.361 120.472 120.200 -0.148 0.000 2.075 201 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 201 E C 2.072 178.636 176.600 -0.061 0.000 0.969 201 E CA 1.010 57.356 56.400 -0.090 0.000 0.815 201 E CB -0.312 29.305 29.700 -0.138 0.000 0.776 201 E HN 0.542 nan 8.360 nan 0.000 0.457 202 L N 0.754 121.911 121.223 -0.110 0.000 2.197 202 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 202 L C 1.234 178.192 176.870 0.146 0.000 1.095 202 L CA 1.743 56.569 54.840 -0.024 0.000 0.764 202 L CB -0.552 41.440 42.059 -0.112 0.000 0.897 202 L HN 0.189 nan 8.230 nan 0.000 0.436 203 Y N -1.220 118.934 120.300 -0.244 0.000 2.676 203 Y HA 0.142 4.692 4.550 -0.000 0.000 0.331 203 Y C 1.283 177.095 175.900 -0.146 0.000 1.128 203 Y CA -0.259 57.650 58.100 -0.318 0.000 1.360 203 Y CB 0.100 38.019 38.460 -0.903 0.000 1.176 203 Y HN 0.206 nan 8.280 nan 0.000 0.518 204 S N -1.128 114.622 115.700 0.085 0.000 2.817 204 S HA 0.080 4.550 4.470 -0.000 0.000 0.262 204 S C 0.292 174.931 174.600 0.066 0.000 1.051 204 S CA -0.420 57.830 58.200 0.084 0.000 1.185 204 S CB 0.753 64.004 63.200 0.084 0.000 1.152 204 S HN 0.284 nan 8.310 nan 0.000 0.653 205 K N 0.000 120.445 120.400 0.074 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.332 56.287 0.075 0.000 0.838 205 K CB 0.000 32.569 32.500 0.115 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543