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 3ofx_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 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.023 19.000 0.037 0.000 0.831 2 R N -0.461 120.078 120.500 0.066 0.000 2.637 2 R HA 0.364 4.704 4.340 -0.000 0.000 0.269 2 R C 0.887 177.255 176.300 0.113 0.000 1.089 2 R CA 0.126 56.283 56.100 0.096 0.000 1.177 2 R CB 0.196 30.543 30.300 0.077 0.000 1.091 2 R HN 0.679 nan 8.270 nan 0.000 0.540 3 Y N 1.298 121.618 120.300 0.032 0.000 2.109 3 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 3 Y C 1.265 177.180 175.900 0.024 0.000 1.131 3 Y CA 1.946 60.062 58.100 0.026 0.000 1.121 3 Y CB -0.001 38.474 38.460 0.025 0.000 0.987 3 Y HN 0.571 nan 8.280 nan 0.000 0.495 4 L N -1.562 119.445 121.223 -0.359 0.000 4.235 4 L HA -0.234 4.106 4.340 -0.000 0.000 0.385 4 L C 1.315 177.814 176.870 -0.618 0.000 0.733 4 L CA 1.245 55.855 54.840 -0.383 0.000 2.629 4 L CB -2.200 39.718 42.059 -0.235 0.000 1.001 4 L HN 0.535 nan 8.230 nan 0.000 0.662 5 G N -0.261 107.659 108.800 -1.467 0.000 2.590 5 G HA2 0.364 4.324 3.960 -0.000 0.000 0.276 5 G HA3 0.364 4.324 3.960 -0.000 0.000 0.276 5 G C -2.250 172.540 174.900 -0.183 0.000 1.337 5 G CA -0.348 44.255 45.100 -0.828 0.000 1.030 5 G HN 0.178 nan 8.290 nan 0.000 0.534 6 P HA 0.104 nan 4.420 nan 0.000 0.261 6 P C 0.553 178.024 177.300 0.285 0.000 1.203 6 P CA 0.084 63.279 63.100 0.158 0.000 0.767 6 P CB 0.660 32.429 31.700 0.115 0.000 0.785 7 K N 3.811 124.342 120.400 0.219 0.000 2.057 7 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 7 K C 1.469 178.120 176.600 0.086 0.000 1.050 7 K CA 0.976 57.371 56.287 0.180 0.000 0.935 7 K CB -0.576 32.004 32.500 0.133 0.000 0.715 7 K HN 0.199 nan 8.250 nan 0.000 0.439 8 L N 2.070 123.336 121.223 0.071 0.000 1.994 8 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 8 L C 2.606 179.493 176.870 0.029 0.000 1.071 8 L CA 1.758 56.623 54.840 0.040 0.000 0.745 8 L CB -1.162 40.917 42.059 0.034 0.000 0.892 8 L HN 0.325 nan 8.230 nan 0.000 0.431 9 K N -0.026 120.400 120.400 0.042 0.000 2.066 9 K HA -0.270 4.050 4.320 -0.000 0.000 0.221 9 K C 2.214 178.814 176.600 0.001 0.000 1.056 9 K CA 1.917 58.223 56.287 0.032 0.000 0.950 9 K CB -0.312 32.224 32.500 0.060 0.000 0.726 9 K HN 0.160 nan 8.250 nan 0.000 0.456 10 L N -0.003 121.203 121.223 -0.028 0.000 1.978 10 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 10 L C 2.661 179.498 176.870 -0.055 0.000 1.075 10 L CA 1.852 56.637 54.840 -0.091 0.000 0.767 10 L CB -0.649 41.297 42.059 -0.190 0.000 0.890 10 L HN 0.312 nan 8.230 nan 0.000 0.434 11 S N -1.081 114.601 115.700 -0.030 0.000 2.400 11 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 11 S C 2.077 176.674 174.600 -0.006 0.000 1.025 11 S CA 1.157 59.352 58.200 -0.009 0.000 0.993 11 S CB -0.136 63.070 63.200 0.011 0.000 0.808 11 S HN 0.263 nan 8.310 nan 0.000 0.478 12 R N 0.207 120.705 120.500 -0.004 0.000 2.070 12 R HA -0.068 4.272 4.340 -0.000 0.000 0.233 12 R C 2.567 178.864 176.300 -0.005 0.000 1.137 12 R CA 1.577 57.676 56.100 -0.001 0.000 0.945 12 R CB -0.365 29.938 30.300 0.006 0.000 0.845 12 R HN 0.205 nan 8.270 nan 0.000 0.430 13 R N 1.534 122.026 120.500 -0.013 0.000 2.082 13 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 13 R C 1.812 178.098 176.300 -0.023 0.000 1.136 13 R CA 1.823 57.913 56.100 -0.017 0.000 0.935 13 R CB -0.452 29.832 30.300 -0.026 0.000 0.842 13 R HN 0.161 nan 8.270 nan 0.000 0.430 14 E N -0.179 120.002 120.200 -0.032 0.000 2.455 14 E HA -0.027 4.323 4.350 -0.000 0.000 0.202 14 E C 0.668 177.257 176.600 -0.019 0.000 1.045 14 E CA 1.041 57.421 56.400 -0.034 0.000 0.872 14 E CB -0.366 29.309 29.700 -0.041 0.000 0.792 14 E HN 0.632 nan 8.360 nan 0.000 0.542 15 G N 1.144 109.938 108.800 -0.010 0.000 2.289 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 15 G C 0.011 174.915 174.900 0.007 0.000 1.089 15 G CA 0.689 45.788 45.100 -0.002 0.000 0.939 15 G HN 0.262 nan 8.290 nan 0.000 0.499 16 T N -1.208 113.354 114.554 0.013 0.000 2.722 16 T HA 0.374 4.724 4.350 -0.000 0.000 0.314 16 T C -1.180 173.545 174.700 0.041 0.000 1.675 16 T CA -0.285 61.833 62.100 0.030 0.000 1.003 16 T CB 1.581 70.475 68.868 0.044 0.000 1.602 16 T HN 0.274 nan 8.240 nan 0.000 0.496 17 D N 0.332 120.767 120.400 0.059 0.000 2.341 17 D HA 0.427 5.066 4.640 -0.000 0.000 0.245 17 D C 0.324 176.750 176.300 0.210 0.000 1.106 17 D CA -0.060 53.979 54.000 0.065 0.000 0.905 17 D CB 0.671 41.446 40.800 -0.041 0.000 1.202 17 D HN 0.403 nan 8.370 nan 0.000 0.426 18 L N 2.570 123.936 121.223 0.238 0.000 3.086 18 L HA 0.219 4.559 4.340 -0.000 0.000 0.274 18 L C -0.137 177.023 176.870 0.484 0.000 1.184 18 L CA -0.399 54.619 54.840 0.297 0.000 1.002 18 L CB 0.215 42.318 42.059 0.074 0.000 1.383 18 L HN 0.394 nan 8.230 nan 0.000 0.582 19 F N -0.748 119.178 119.950 -0.039 0.000 3.071 19 F HA -0.247 4.279 4.527 -0.000 0.000 0.295 19 F C 0.905 176.683 175.800 -0.037 0.000 0.919 19 F CA 0.344 58.334 58.000 -0.016 0.000 1.050 19 F CB -2.311 36.677 39.000 -0.020 0.000 1.040 19 F HN 0.019 nan 8.300 nan 0.000 0.692 20 L N -0.716 120.582 121.223 0.125 0.000 2.408 20 L HA 0.075 4.415 4.340 -0.000 0.000 0.215 20 L C 2.171 179.087 176.870 0.078 0.000 1.081 20 L CA 0.737 55.623 54.840 0.077 0.000 0.840 20 L CB -0.076 42.016 42.059 0.054 0.000 1.002 20 L HN 0.138 nan 8.230 nan 0.000 0.468 21 K N 0.207 120.644 120.400 0.063 0.000 2.514 21 K HA 0.152 4.472 4.320 -0.000 0.000 0.207 21 K C 1.187 177.817 176.600 0.050 0.000 1.035 21 K CA 0.048 56.367 56.287 0.052 0.000 1.113 21 K CB 0.477 32.996 32.500 0.032 0.000 0.846 21 K HN 0.015 nan 8.250 nan 0.000 0.491 22 S N 0.424 116.173 115.700 0.082 0.000 2.422 22 S HA -0.243 4.227 4.470 -0.000 0.000 0.241 22 S C 1.671 176.307 174.600 0.061 0.000 1.076 22 S CA 1.551 59.804 58.200 0.087 0.000 1.066 22 S CB -0.681 62.665 63.200 0.243 0.000 0.890 22 S HN 0.681 nan 8.310 nan 0.000 0.465 23 G N 1.512 110.355 108.800 0.072 0.000 3.725 23 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.331 23 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.331 23 G C 1.192 176.107 174.900 0.025 0.000 0.871 23 G CA 1.713 46.843 45.100 0.050 0.000 0.725 23 G HN 0.409 nan 8.290 nan 0.000 1.346 24 V N 1.721 121.643 119.914 0.013 0.000 2.261 24 V HA 0.109 4.229 4.120 -0.000 0.000 0.235 24 V C 2.137 178.223 176.094 -0.012 0.000 1.044 24 V CA 2.622 64.922 62.300 -0.000 0.000 1.007 24 V CB -0.661 31.162 31.823 -0.000 0.000 0.647 24 V HN 0.862 nan 8.190 nan 0.000 0.462 25 R N 0.172 120.662 120.500 -0.017 0.000 2.465 25 R HA 0.839 5.179 4.340 -0.000 0.000 0.198 25 R C 0.083 176.358 176.300 -0.042 0.000 1.188 25 R CA 0.344 56.425 56.100 -0.032 0.000 1.080 25 R CB 0.083 30.365 30.300 -0.030 0.000 1.862 25 R HN 0.447 nan 8.270 nan 0.000 0.517 26 A N -1.347 121.438 122.820 -0.059 0.000 3.790 26 A HA 0.184 4.504 4.320 -0.000 0.000 0.080 26 A C -0.878 176.646 177.584 -0.100 0.000 1.311 26 A CA -0.325 51.665 52.037 -0.078 0.000 1.501 26 A CB -0.752 18.183 19.000 -0.108 0.000 1.478 26 A HN 0.753 nan 8.150 nan 0.000 0.670 27 I N 1.475 121.947 120.570 -0.163 0.000 5.026 27 I HA -0.331 3.839 4.170 -0.000 0.000 0.126 27 I C 0.710 176.776 176.117 -0.086 0.000 1.267 27 I CA 1.166 62.373 61.300 -0.155 0.000 2.647 27 I CB -2.218 35.697 38.000 -0.141 0.000 2.149 27 I HN 1.105 nan 8.210 nan 0.000 0.322 28 D N 0.770 121.129 120.400 -0.068 0.000 3.470 28 D HA -0.329 4.311 4.640 -0.000 0.000 0.175 28 D C 0.453 176.734 176.300 -0.031 0.000 1.216 28 D CA 1.650 55.628 54.000 -0.037 0.000 0.889 28 D CB -0.829 39.956 40.800 -0.025 0.000 0.506 28 D HN 0.614 nan 8.370 nan 0.000 0.500 29 T N -1.958 112.583 114.554 -0.021 0.000 0.541 29 T HA -0.072 4.278 4.350 -0.000 0.000 0.774 29 T C -0.062 174.630 174.700 -0.013 0.000 0.992 29 T CA 1.835 63.926 62.100 -0.016 0.000 4.077 29 T CB -0.580 68.277 68.868 -0.019 0.000 2.303 29 T HN 1.169 nan 8.240 nan 0.000 0.398 30 K N -1.503 118.891 120.400 -0.009 0.000 3.257 30 K HA -0.135 4.185 4.320 -0.000 0.000 0.270 30 K C 0.595 177.194 176.600 -0.003 0.000 0.984 30 K CA 1.339 57.622 56.287 -0.006 0.000 0.739 30 K CB -2.240 30.256 32.500 -0.007 0.000 1.351 30 K HN 1.438 nan 8.250 nan 0.000 0.463 31 C N -4.326 114.973 119.300 -0.002 0.000 5.324 31 C HA 0.311 4.771 4.460 -0.000 0.000 0.343 31 C C 0.009 175.001 174.990 0.002 0.000 1.533 31 C CA 0.067 59.086 59.018 0.002 0.000 1.990 31 C CB 0.197 27.939 27.740 0.003 0.000 2.209 31 C HN 0.549 nan 8.230 nan 0.000 0.507 32 K N -0.202 120.198 120.400 -0.000 0.000 3.365 32 K HA -0.131 4.189 4.320 -0.000 0.000 0.291 32 K C -0.369 176.232 176.600 0.001 0.000 1.295 32 K CA 0.932 57.220 56.287 0.000 0.000 0.851 32 K CB -2.297 30.204 32.500 0.002 0.000 1.406 32 K HN 1.023 nan 8.250 nan 0.000 0.506 33 I N 1.291 121.861 120.570 -0.001 0.000 3.247 33 I HA -0.070 4.100 4.170 -0.000 0.000 0.309 33 I C 1.127 177.245 176.117 0.001 0.000 1.246 33 I CA 1.972 63.271 61.300 -0.000 0.000 1.384 33 I CB 0.005 38.003 38.000 -0.004 0.000 1.401 33 I HN 0.558 nan 8.210 nan 0.000 0.520 34 E N 3.737 123.939 120.200 0.003 0.000 3.522 34 E HA -0.253 4.097 4.350 -0.000 0.000 0.152 34 E C 0.406 177.010 176.600 0.007 0.000 0.866 34 E CA 1.324 57.727 56.400 0.005 0.000 2.826 34 E CB -1.360 28.342 29.700 0.003 0.000 1.418 34 E HN 0.682 nan 8.360 nan 0.000 0.662 35 Q N 1.046 120.850 119.800 0.007 0.000 2.401 35 Q HA 0.391 4.731 4.340 -0.000 0.000 0.202 35 Q C -0.227 175.778 176.000 0.009 0.000 0.914 35 Q CA 0.857 56.664 55.803 0.008 0.000 1.006 35 Q CB -0.154 28.587 28.738 0.005 0.000 1.041 35 Q HN 0.510 nan 8.270 nan 0.000 0.501 36 A N -0.323 122.504 122.820 0.012 0.000 1.959 36 A HA 0.218 4.538 4.320 -0.000 0.000 0.239 36 A C -2.478 175.116 177.584 0.017 0.000 1.707 36 A CA -0.762 51.283 52.037 0.013 0.000 1.784 36 A CB 0.171 19.175 19.000 0.006 0.000 0.844 36 A HN 0.043 nan 8.150 nan 0.000 0.888 37 P HA 0.120 nan 4.420 nan 0.000 0.230 37 P C 1.185 178.501 177.300 0.028 0.000 1.158 37 P CA 2.003 65.115 63.100 0.020 0.000 0.769 37 P CB 0.542 32.253 31.700 0.017 0.000 0.807 38 G N -1.345 107.475 108.800 0.034 0.000 3.159 38 G HA2 0.050 4.010 3.960 -0.000 0.000 0.150 38 G HA3 0.050 4.010 3.960 -0.000 0.000 0.150 38 G C -0.107 174.809 174.900 0.027 0.000 1.193 38 G CA 0.061 45.185 45.100 0.039 0.000 1.177 38 G HN -0.025 nan 8.290 nan 0.000 0.635 39 Q N -0.756 119.065 119.800 0.035 0.000 2.378 39 Q HA 0.125 4.465 4.340 -0.000 0.000 0.229 39 Q C 0.620 176.550 176.000 -0.118 0.000 0.882 39 Q CA 0.266 56.047 55.803 -0.036 0.000 0.936 39 Q CB 0.332 29.044 28.738 -0.042 0.000 1.092 39 Q HN 0.654 nan 8.270 nan 0.000 0.535 40 H N -0.597 118.477 119.070 0.006 0.000 2.505 40 H HA 0.189 4.745 4.556 -0.000 0.000 0.289 40 H C 1.392 176.723 175.328 0.004 0.000 1.052 40 H CA 0.475 56.526 56.048 0.005 0.000 1.156 40 H CB 0.590 30.355 29.762 0.006 0.000 1.507 40 H HN 0.365 nan 8.280 nan 0.000 0.548 41 G N 1.185 110.032 108.800 0.079 0.000 2.545 41 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.222 41 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.222 41 G C 1.565 176.491 174.900 0.044 0.000 1.126 41 G CA 0.894 46.025 45.100 0.051 0.000 0.754 41 G HN 0.425 nan 8.290 nan 0.000 0.583 42 A N -0.113 122.730 122.820 0.038 0.000 2.310 42 A HA 0.346 4.666 4.320 -0.000 0.000 0.230 42 A C 1.276 178.888 177.584 0.046 0.000 1.294 42 A CA -0.188 51.867 52.037 0.031 0.000 0.898 42 A CB -0.122 18.888 19.000 0.016 0.000 0.917 42 A HN 0.180 nan 8.150 nan 0.000 0.491 43 R N 0.594 121.133 120.500 0.065 0.000 2.531 43 R HA 0.166 4.506 4.340 -0.000 0.000 0.273 43 R C 0.059 176.379 176.300 0.034 0.000 1.070 43 R CA -0.224 55.913 56.100 0.061 0.000 1.112 43 R CB 0.713 31.056 30.300 0.071 0.000 1.049 43 R HN 0.342 nan 8.270 nan 0.000 0.508 44 K N 3.937 124.352 120.400 0.025 0.000 2.222 44 K HA 0.225 4.544 4.320 -0.000 0.000 0.243 44 K C -2.023 174.583 176.600 0.010 0.000 1.160 44 K CA -1.485 54.811 56.287 0.015 0.000 1.090 44 K CB 0.318 32.825 32.500 0.013 0.000 1.694 44 K HN 0.146 nan 8.250 nan 0.000 0.361 45 P HA 0.027 nan 4.420 nan 0.000 0.252 45 P C -1.065 176.235 177.300 0.001 0.000 1.694 45 P CA -0.029 63.073 63.100 0.002 0.000 1.163 45 P CB -0.058 31.643 31.700 0.002 0.000 1.934 46 R N 3.107 123.608 120.500 0.002 0.000 2.498 46 R HA 0.147 4.487 4.340 -0.000 0.000 0.334 46 R C 0.647 176.949 176.300 0.004 0.000 1.106 46 R CA -0.039 56.063 56.100 0.002 0.000 0.995 46 R CB -0.467 29.835 30.300 0.003 0.000 0.989 46 R HN 0.480 nan 8.270 nan 0.000 0.455 47 L N -0.189 121.036 121.223 0.003 0.000 2.334 47 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 47 L C 0.373 177.252 176.870 0.015 0.000 1.013 47 L CA -0.968 53.877 54.840 0.009 0.000 0.816 47 L CB 1.984 44.044 42.059 0.001 0.000 1.278 47 L HN 0.498 nan 8.230 nan 0.000 0.431 48 S N 0.765 116.488 115.700 0.037 0.000 2.580 48 S HA -0.063 4.407 4.470 -0.000 0.000 0.261 48 S C 0.820 175.446 174.600 0.045 0.000 1.366 48 S CA 0.354 58.586 58.200 0.052 0.000 0.996 48 S CB 0.742 63.997 63.200 0.092 0.000 0.902 48 S HN 0.928 nan 8.310 nan 0.000 0.566 49 D N 0.585 121.013 120.400 0.047 0.000 2.108 49 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 49 D C 1.752 178.073 176.300 0.035 0.000 0.995 49 D CA 2.231 56.249 54.000 0.030 0.000 0.834 49 D CB -0.690 40.131 40.800 0.036 0.000 0.967 49 D HN 0.816 nan 8.370 nan 0.000 0.446 50 Y N 1.059 121.341 120.300 -0.031 0.000 2.102 50 Y HA -0.247 4.302 4.550 -0.000 0.000 0.280 50 Y C 2.154 178.031 175.900 -0.039 0.000 1.178 50 Y CA 2.834 60.913 58.100 -0.034 0.000 1.146 50 Y CB -0.825 37.621 38.460 -0.024 0.000 0.968 50 Y HN 0.024 nan 8.280 nan 0.000 0.504 51 G N 0.435 109.224 108.800 -0.017 0.000 2.739 51 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.216 51 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.216 51 G C 1.795 176.572 174.900 -0.205 0.000 1.298 51 G CA 2.618 47.646 45.100 -0.120 0.000 0.804 51 G HN 0.831 nan 8.290 nan 0.000 0.623 52 V N -0.146 119.697 119.914 -0.117 0.000 2.370 52 V HA -0.331 3.789 4.120 -0.000 0.000 0.252 52 V C 2.485 178.479 176.094 -0.168 0.000 1.068 52 V CA 3.104 65.335 62.300 -0.115 0.000 1.061 52 V CB -0.775 31.002 31.823 -0.076 0.000 0.656 52 V HN 0.583 nan 8.190 nan 0.000 0.455 53 Q N -0.448 119.227 119.800 -0.209 0.000 2.230 53 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 53 Q C 2.215 178.024 176.000 -0.319 0.000 0.963 53 Q CA 1.839 57.501 55.803 -0.236 0.000 0.866 53 Q CB -0.066 28.556 28.738 -0.194 0.000 0.931 53 Q HN 0.840 nan 8.270 nan 0.000 0.452 54 L N -0.169 120.781 121.223 -0.454 0.000 2.102 54 L HA -0.029 4.311 4.340 -0.000 0.000 0.202 54 L C 2.350 179.052 176.870 -0.280 0.000 1.076 54 L CA 0.831 55.406 54.840 -0.441 0.000 0.761 54 L CB -0.182 41.488 42.059 -0.648 0.000 0.921 54 L HN 0.130 nan 8.230 nan 0.000 0.444 55 R N 0.579 120.937 120.500 -0.237 0.000 2.139 55 R HA -0.258 4.082 4.340 -0.000 0.000 0.243 55 R C 2.035 178.253 176.300 -0.138 0.000 1.145 55 R CA 1.838 57.844 56.100 -0.157 0.000 0.976 55 R CB -0.369 29.860 30.300 -0.118 0.000 0.866 55 R HN 0.498 nan 8.270 nan 0.000 0.449 56 E N 0.308 120.420 120.200 -0.147 0.000 2.046 56 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 56 E C 1.596 178.131 176.600 -0.109 0.000 0.982 56 E CA 1.925 58.258 56.400 -0.112 0.000 0.800 56 E CB -0.064 29.570 29.700 -0.111 0.000 0.756 56 E HN 0.393 nan 8.360 nan 0.000 0.449 57 K N -0.031 120.271 120.400 -0.162 0.000 2.103 57 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 57 K C 2.209 178.658 176.600 -0.253 0.000 1.052 57 K CA 1.422 57.601 56.287 -0.180 0.000 0.945 57 K CB -0.508 31.831 32.500 -0.269 0.000 0.722 57 K HN 0.005 nan 8.250 nan 0.000 0.443 58 Q N 1.235 120.895 119.800 -0.233 0.000 2.197 58 Q HA -0.157 4.183 4.340 -0.000 0.000 0.207 58 Q C 1.976 177.879 176.000 -0.161 0.000 0.984 58 Q CA 1.832 57.507 55.803 -0.214 0.000 0.869 58 Q CB -0.114 28.525 28.738 -0.164 0.000 0.906 58 Q HN 0.487 nan 8.270 nan 0.000 0.426 59 K N -0.665 119.666 120.400 -0.116 0.000 1.969 59 K HA -0.157 4.163 4.320 -0.000 0.000 0.216 59 K C 1.821 178.402 176.600 -0.032 0.000 1.048 59 K CA 1.918 58.164 56.287 -0.067 0.000 0.948 59 K CB -0.388 32.087 32.500 -0.042 0.000 0.726 59 K HN 0.172 nan 8.250 nan 0.000 0.442 60 V N 1.774 121.701 119.914 0.021 0.000 2.453 60 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 60 V C 2.561 178.797 176.094 0.236 0.000 1.068 60 V CA 1.914 64.325 62.300 0.185 0.000 1.070 60 V CB -0.644 31.342 31.823 0.271 0.000 0.664 60 V HN 0.367 nan 8.190 nan 0.000 0.461 61 R N -0.333 120.142 120.500 -0.042 0.000 2.073 61 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 61 R C 2.518 178.824 176.300 0.010 0.000 1.134 61 R CA 1.136 57.181 56.100 -0.092 0.000 0.952 61 R CB -0.251 29.804 30.300 -0.408 0.000 0.850 61 R HN 0.334 nan 8.270 nan 0.000 0.433 62 R N 0.479 120.943 120.500 -0.060 0.000 2.237 62 R HA -0.013 4.327 4.340 -0.000 0.000 0.219 62 R C 1.838 178.100 176.300 -0.063 0.000 1.080 62 R CA 0.741 56.787 56.100 -0.089 0.000 0.995 62 R CB -0.510 29.708 30.300 -0.136 0.000 0.875 62 R HN 0.342 nan 8.270 nan 0.000 0.462 63 I N -0.909 119.637 120.570 -0.039 0.000 3.883 63 I HA -0.009 4.161 4.170 -0.000 0.000 0.326 63 I C 0.236 176.150 176.117 -0.339 0.000 1.283 63 I CA 0.441 61.633 61.300 -0.179 0.000 1.161 63 I CB 0.294 38.161 38.000 -0.221 0.000 1.012 63 I HN 0.001 nan 8.210 nan 0.000 0.421 64 Y N 0.106 120.390 120.300 -0.027 0.000 2.423 64 Y HA 0.374 4.924 4.550 -0.000 0.000 0.257 64 Y C 1.469 177.384 175.900 0.026 0.000 1.087 64 Y CA 0.432 58.527 58.100 -0.008 0.000 1.258 64 Y CB 1.062 39.545 38.460 0.038 0.000 1.237 64 Y HN 0.119 nan 8.280 nan 0.000 0.517 65 G N 1.289 110.185 108.800 0.160 0.000 2.248 65 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.252 65 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.252 65 G C -0.725 174.281 174.900 0.176 0.000 1.085 65 G CA 0.118 45.297 45.100 0.131 0.000 0.845 65 G HN 0.098 nan 8.290 nan 0.000 0.494 66 V N 0.544 120.584 119.914 0.211 0.000 2.628 66 V HA 0.725 4.845 4.120 -0.000 0.000 0.306 66 V C 0.819 177.029 176.094 0.192 0.000 1.045 66 V CA -0.982 61.475 62.300 0.261 0.000 0.905 66 V CB 2.093 34.181 31.823 0.442 0.000 0.997 66 V HN 0.334 nan 8.190 nan 0.000 0.436 67 L N 1.768 123.096 121.223 0.174 0.000 2.358 67 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 67 L C 1.562 178.515 176.870 0.138 0.000 1.032 67 L CA -0.604 54.307 54.840 0.119 0.000 0.805 67 L CB 1.409 43.525 42.059 0.095 0.000 1.253 67 L HN 0.661 nan 8.230 nan 0.000 0.452 68 E N 0.839 121.091 120.200 0.086 0.000 2.035 68 E HA -0.292 4.058 4.350 -0.000 0.000 0.204 68 E C 1.914 178.576 176.600 0.104 0.000 1.025 68 E CA 1.680 58.135 56.400 0.092 0.000 0.835 68 E CB -0.084 29.639 29.700 0.038 0.000 0.764 68 E HN 0.436 nan 8.360 nan 0.000 0.457 69 R N 0.966 121.495 120.500 0.047 0.000 2.112 69 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 69 R C 2.361 178.664 176.300 0.006 0.000 1.137 69 R CA 2.299 58.405 56.100 0.009 0.000 0.944 69 R CB -0.523 29.772 30.300 -0.008 0.000 0.857 69 R HN 0.229 nan 8.270 nan 0.000 0.435 70 Q N -1.522 118.293 119.800 0.024 0.000 2.224 70 Q HA -0.148 4.191 4.340 -0.000 0.000 0.203 70 Q C 1.763 177.747 176.000 -0.026 0.000 0.970 70 Q CA 1.426 57.189 55.803 -0.066 0.000 0.865 70 Q CB -0.088 28.635 28.738 -0.025 0.000 0.922 70 Q HN 0.408 nan 8.270 nan 0.000 0.445 71 F N 0.798 120.789 119.950 0.068 0.000 2.098 71 F HA -0.158 4.369 4.527 -0.000 0.000 0.294 71 F C 2.207 178.125 175.800 0.197 0.000 1.107 71 F CA 1.067 59.206 58.000 0.231 0.000 1.234 71 F CB 0.021 39.149 39.000 0.214 0.000 1.002 71 F HN -0.026 nan 8.300 nan 0.000 0.472 72 R N 0.976 121.632 120.500 0.259 0.000 2.112 72 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 72 R C 1.856 178.179 176.300 0.038 0.000 1.137 72 R CA 2.004 58.117 56.100 0.022 0.000 0.944 72 R CB -1.993 28.210 30.300 -0.162 0.000 0.857 72 R HN 0.501 nan 8.270 nan 0.000 0.435 73 N N -0.190 118.487 118.700 -0.039 0.000 2.049 73 N HA -0.246 4.494 4.740 -0.000 0.000 0.198 73 N C 1.870 177.338 175.510 -0.071 0.000 1.030 73 N CA 1.785 54.775 53.050 -0.100 0.000 0.870 73 N CB -0.364 37.990 38.487 -0.222 0.000 1.045 73 N HN 0.171 nan 8.380 nan 0.000 0.434 74 Y N 0.478 120.728 120.300 -0.084 0.000 2.040 74 Y HA -0.301 4.249 4.550 -0.000 0.000 0.275 74 Y C 2.404 178.228 175.900 -0.126 0.000 1.171 74 Y CA 1.471 59.474 58.100 -0.161 0.000 1.123 74 Y CB -1.230 37.041 38.460 -0.315 0.000 0.963 74 Y HN 0.211 nan 8.280 nan 0.000 0.493 75 Y N 1.065 121.350 120.300 -0.026 0.000 2.081 75 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 75 Y C 2.293 178.206 175.900 0.021 0.000 1.163 75 Y CA 2.163 60.271 58.100 0.013 0.000 1.135 75 Y CB -0.524 38.051 38.460 0.191 0.000 0.970 75 Y HN 0.024 nan 8.280 nan 0.000 0.498 76 K N -0.364 120.213 120.400 0.295 0.000 2.113 76 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 76 K C 2.040 178.626 176.600 -0.024 0.000 1.047 76 K CA 1.807 58.183 56.287 0.149 0.000 0.928 76 K CB -0.258 32.310 32.500 0.113 0.000 0.716 76 K HN 0.314 nan 8.250 nan 0.000 0.446 77 E N 1.089 121.273 120.200 -0.028 0.000 2.072 77 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 77 E C 1.769 178.311 176.600 -0.097 0.000 0.985 77 E CA 1.488 57.859 56.400 -0.048 0.000 0.801 77 E CB -0.171 29.521 29.700 -0.013 0.000 0.750 77 E HN 0.270 nan 8.360 nan 0.000 0.452 78 A N 0.957 123.683 122.820 -0.156 0.000 1.877 78 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 78 A C 2.493 179.927 177.584 -0.250 0.000 1.186 78 A CA 2.342 54.247 52.037 -0.219 0.000 0.620 78 A CB -1.209 17.615 19.000 -0.294 0.000 0.822 78 A HN 0.400 nan 8.150 nan 0.000 0.443 79 A N -0.499 122.105 122.820 -0.361 0.000 1.908 79 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 79 A C 2.269 179.776 177.584 -0.129 0.000 1.181 79 A CA 1.815 53.687 52.037 -0.274 0.000 0.627 79 A CB -0.543 18.291 19.000 -0.276 0.000 0.818 79 A HN 0.567 nan 8.150 nan 0.000 0.445 80 R N -0.215 120.227 120.500 -0.097 0.000 2.088 80 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 80 R C 0.142 176.407 176.300 -0.059 0.000 1.136 80 R CA 0.919 56.984 56.100 -0.059 0.000 0.926 80 R CB -0.716 29.556 30.300 -0.046 0.000 0.837 80 R HN 0.485 nan 8.270 nan 0.000 0.429 81 L N 2.982 124.164 121.223 -0.068 0.000 2.578 81 L HA -0.019 4.321 4.340 -0.000 0.000 0.279 81 L C 0.702 177.535 176.870 -0.061 0.000 1.227 81 L CA 0.195 54.998 54.840 -0.061 0.000 0.900 81 L CB 0.004 42.024 42.059 -0.066 0.000 1.144 81 L HN 0.243 nan 8.230 nan 0.000 0.496 82 K N 2.489 122.860 120.400 -0.047 0.000 2.402 82 K HA 0.335 4.655 4.320 -0.000 0.000 0.265 82 K C 0.371 176.942 176.600 -0.049 0.000 0.978 82 K CA 0.698 56.959 56.287 -0.042 0.000 0.913 82 K CB 0.323 32.804 32.500 -0.032 0.000 0.954 82 K HN 0.846 nan 8.250 nan 0.000 0.511 83 G N 1.255 110.028 108.800 -0.044 0.000 2.675 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 83 G C -0.886 173.981 174.900 -0.055 0.000 1.215 83 G CA -0.352 44.720 45.100 -0.047 0.000 0.777 83 G HN 0.926 nan 8.290 nan 0.000 0.638 84 N N 0.883 119.554 118.700 -0.048 0.000 2.347 84 N HA 0.188 4.928 4.740 -0.000 0.000 0.278 84 N C 1.944 177.413 175.510 -0.069 0.000 1.367 84 N CA 1.351 54.373 53.050 -0.047 0.000 0.898 84 N CB 0.361 38.827 38.487 -0.036 0.000 1.203 84 N HN 0.671 nan 8.380 nan 0.000 0.491 85 T N 2.608 117.109 114.554 -0.088 0.000 2.624 85 T HA -0.279 4.071 4.350 -0.000 0.000 0.266 85 T C 1.816 176.434 174.700 -0.135 0.000 1.050 85 T CA 1.833 63.839 62.100 -0.156 0.000 1.163 85 T CB -1.077 67.670 68.868 -0.201 0.000 0.861 85 T HN 0.752 nan 8.240 nan 0.000 0.443 86 G N 2.143 110.906 108.800 -0.061 0.000 2.631 86 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.219 86 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.219 86 G C 1.393 176.259 174.900 -0.056 0.000 1.214 86 G CA 1.573 46.658 45.100 -0.025 0.000 0.785 86 G HN 0.774 nan 8.290 nan 0.000 0.596 87 E N 1.439 121.604 120.200 -0.058 0.000 2.012 87 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 87 E C 2.204 178.739 176.600 -0.109 0.000 1.007 87 E CA 1.516 57.872 56.400 -0.072 0.000 0.816 87 E CB -0.744 28.918 29.700 -0.063 0.000 0.762 87 E HN 0.526 nan 8.360 nan 0.000 0.451 88 N N 1.575 120.206 118.700 -0.116 0.000 2.348 88 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 88 N C 1.771 177.174 175.510 -0.177 0.000 1.019 88 N CA 0.969 53.937 53.050 -0.137 0.000 0.880 88 N CB -0.497 37.918 38.487 -0.119 0.000 0.965 88 N HN 0.185 nan 8.380 nan 0.000 0.437 89 L N 0.541 121.653 121.223 -0.185 0.000 1.989 89 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 89 L C 1.908 178.601 176.870 -0.295 0.000 1.071 89 L CA 1.501 56.203 54.840 -0.231 0.000 0.749 89 L CB -0.810 41.149 42.059 -0.167 0.000 0.890 89 L HN 0.199 nan 8.230 nan 0.000 0.431 90 L N -0.569 120.522 121.223 -0.220 0.000 2.046 90 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 90 L C 2.689 179.405 176.870 -0.257 0.000 1.077 90 L CA 1.230 55.931 54.840 -0.232 0.000 0.747 90 L CB -1.006 40.985 42.059 -0.113 0.000 0.896 90 L HN 0.406 nan 8.230 nan 0.000 0.432 91 A N 0.040 122.733 122.820 -0.212 0.000 1.865 91 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 91 A C 2.235 179.687 177.584 -0.221 0.000 1.191 91 A CA 1.406 53.325 52.037 -0.197 0.000 0.623 91 A CB -0.733 18.175 19.000 -0.153 0.000 0.826 91 A HN 0.244 nan 8.150 nan 0.000 0.444 92 L N -0.361 120.708 121.223 -0.258 0.000 1.978 92 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 92 L C 2.674 179.240 176.870 -0.508 0.000 1.075 92 L CA 1.991 56.638 54.840 -0.321 0.000 0.767 92 L CB -1.417 40.441 42.059 -0.334 0.000 0.890 92 L HN 0.445 nan 8.230 nan 0.000 0.434 93 L N -0.732 120.085 121.223 -0.676 0.000 2.051 93 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 93 L C 2.472 179.081 176.870 -0.435 0.000 1.076 93 L CA 1.496 55.840 54.840 -0.827 0.000 0.758 93 L CB -0.334 41.035 42.059 -1.150 0.000 0.890 93 L HN 0.297 nan 8.230 nan 0.000 0.433 94 E N -0.137 119.921 120.200 -0.237 0.000 2.285 94 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 94 E C 1.909 178.559 176.600 0.084 0.000 0.997 94 E CA 0.860 57.266 56.400 0.009 0.000 0.845 94 E CB -0.110 29.544 29.700 -0.076 0.000 0.782 94 E HN 0.371 nan 8.360 nan 0.000 0.491 95 G N 0.018 108.806 108.800 -0.021 0.000 2.776 95 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.209 95 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.209 95 G C 0.400 175.311 174.900 0.019 0.000 1.145 95 G CA -0.287 44.803 45.100 -0.016 0.000 0.791 95 G HN 0.046 nan 8.290 nan 0.000 0.530 96 R N 0.385 120.913 120.500 0.047 0.000 2.421 96 R HA 0.179 4.519 4.340 -0.000 0.000 0.305 96 R C 1.396 177.793 176.300 0.162 0.000 1.039 96 R CA -0.416 55.748 56.100 0.106 0.000 1.003 96 R CB 0.968 31.330 30.300 0.103 0.000 0.959 96 R HN 0.248 nan 8.270 nan 0.000 0.427 97 L N 4.309 125.630 121.223 0.164 0.000 2.081 97 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 97 L C 1.777 178.751 176.870 0.174 0.000 1.080 97 L CA 1.982 56.917 54.840 0.159 0.000 0.754 97 L CB -0.227 41.907 42.059 0.126 0.000 0.893 97 L HN 0.742 nan 8.230 nan 0.000 0.433 98 D N -0.798 119.701 120.400 0.165 0.000 2.149 98 D HA -0.307 4.333 4.640 -0.000 0.000 0.198 98 D C 1.725 178.153 176.300 0.212 0.000 0.990 98 D CA 1.984 56.084 54.000 0.167 0.000 0.839 98 D CB -0.688 40.198 40.800 0.143 0.000 0.948 98 D HN 0.642 nan 8.370 nan 0.000 0.460 99 N N 0.278 119.117 118.700 0.231 0.000 2.207 99 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 99 N C 1.238 176.959 175.510 0.352 0.000 1.020 99 N CA 0.603 53.820 53.050 0.278 0.000 0.858 99 N CB 0.185 38.856 38.487 0.306 0.000 0.991 99 N HN -0.084 nan 8.380 nan 0.000 0.427 100 V N 0.756 120.877 119.914 0.345 0.000 3.513 100 V HA 0.037 4.157 4.120 -0.000 0.000 0.311 100 V C 0.704 177.015 176.094 0.361 0.000 1.218 100 V CA 0.394 62.939 62.300 0.408 0.000 1.266 100 V CB 0.005 32.102 31.823 0.456 0.000 1.074 100 V HN 0.279 nan 8.190 nan 0.000 0.421 101 V N -1.689 118.432 119.914 0.344 0.000 3.245 101 V HA 0.035 4.155 4.120 -0.000 0.000 0.246 101 V C 1.459 177.754 176.094 0.334 0.000 1.487 101 V CA 0.312 62.848 62.300 0.394 0.000 1.154 101 V CB 0.092 32.096 31.823 0.302 0.000 0.971 101 V HN 0.570 nan 8.190 nan 0.000 0.443 102 Y N 1.375 121.774 120.300 0.165 0.000 2.395 102 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 102 Y C 2.268 178.199 175.900 0.052 0.000 1.123 102 Y CA 1.578 59.737 58.100 0.100 0.000 1.227 102 Y CB 0.135 38.647 38.460 0.088 0.000 1.012 102 Y HN 0.104 nan 8.280 nan 0.000 0.552 103 R N 0.072 120.699 120.500 0.212 0.000 2.276 103 R HA 0.107 4.447 4.340 -0.000 0.000 0.203 103 R C 1.295 177.524 176.300 -0.119 0.000 1.017 103 R CA 1.086 57.239 56.100 0.089 0.000 1.010 103 R CB -0.150 30.321 30.300 0.285 0.000 0.900 103 R HN 0.457 nan 8.270 nan 0.000 0.469 104 M N -2.297 117.217 119.600 -0.142 0.000 2.313 104 M HA 0.280 4.760 4.480 -0.000 0.000 0.273 104 M C 0.721 176.619 176.300 -0.669 0.000 1.049 104 M CA 0.589 55.667 55.300 -0.370 0.000 1.004 104 M CB 1.361 33.805 32.600 -0.260 0.000 1.461 104 M HN 0.282 nan 8.290 nan 0.000 0.514 105 G N 0.398 108.904 108.800 -0.491 0.000 2.175 105 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 105 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 105 G C 0.354 175.058 174.900 -0.326 0.000 0.982 105 G CA -0.124 44.716 45.100 -0.433 0.000 0.641 105 G HN 0.418 nan 8.290 nan 0.000 0.527 106 F N 1.438 121.372 119.950 -0.027 0.000 2.641 106 F HA 0.386 4.912 4.527 -0.000 0.000 0.298 106 F C 1.802 177.619 175.800 0.029 0.000 1.146 106 F CA 0.874 58.878 58.000 0.007 0.000 1.464 106 F CB 0.100 39.116 39.000 0.026 0.000 1.101 106 F HN 0.481 nan 8.300 nan 0.000 0.585 107 G N -1.355 107.534 108.800 0.148 0.000 2.731 107 G HA2 0.540 4.500 3.960 -0.000 0.000 0.298 107 G HA3 0.540 4.500 3.960 -0.000 0.000 0.298 107 G C 0.258 175.226 174.900 0.114 0.000 1.424 107 G CA -0.178 45.015 45.100 0.155 0.000 1.029 107 G HN 0.090 nan 8.290 nan 0.000 0.518 108 A N 1.338 124.231 122.820 0.122 0.000 1.855 108 A HA 0.282 4.602 4.320 -0.000 0.000 0.215 108 A C 1.601 179.369 177.584 0.307 0.000 1.191 108 A CA 2.102 54.213 52.037 0.124 0.000 0.613 108 A CB -0.501 18.557 19.000 0.096 0.000 0.829 108 A HN 1.000 nan 8.150 nan 0.000 0.442 109 T N -2.474 112.259 114.554 0.298 0.000 2.895 109 T HA 0.416 4.766 4.350 -0.000 0.000 0.283 109 T C 1.015 175.879 174.700 0.274 0.000 1.014 109 T CA -0.544 61.735 62.100 0.298 0.000 1.037 109 T CB 1.251 70.213 68.868 0.157 0.000 1.006 109 T HN 0.344 nan 8.240 nan 0.000 0.468 110 R N 2.181 122.671 120.500 -0.017 0.000 2.105 110 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 110 R C 2.410 178.739 176.300 0.048 0.000 1.135 110 R CA 1.854 57.891 56.100 -0.105 0.000 0.967 110 R CB -0.622 29.459 30.300 -0.365 0.000 0.861 110 R HN 0.793 nan 8.270 nan 0.000 0.442 111 A N 0.886 123.736 122.820 0.050 0.000 1.841 111 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 111 A C 1.986 179.627 177.584 0.096 0.000 1.199 111 A CA 1.864 53.947 52.037 0.077 0.000 0.621 111 A CB -0.888 18.161 19.000 0.082 0.000 0.835 111 A HN 0.549 nan 8.150 nan 0.000 0.445 112 E N -0.241 120.029 120.200 0.117 0.000 2.108 112 E HA -0.258 4.092 4.350 -0.000 0.000 0.203 112 E C 2.115 178.796 176.600 0.135 0.000 1.022 112 E CA 1.580 58.055 56.400 0.126 0.000 0.823 112 E CB -0.369 29.415 29.700 0.140 0.000 0.744 112 E HN 0.545 nan 8.360 nan 0.000 0.456 113 A N 1.409 124.332 122.820 0.173 0.000 1.870 113 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 113 A C 2.218 179.875 177.584 0.122 0.000 1.224 113 A CA 2.144 54.291 52.037 0.184 0.000 0.650 113 A CB -0.823 18.321 19.000 0.241 0.000 0.836 113 A HN 0.279 nan 8.150 nan 0.000 0.454 114 R N -1.317 119.242 120.500 0.098 0.000 2.097 114 R HA -0.253 4.086 4.340 -0.000 0.000 0.236 114 R C 2.564 178.858 176.300 -0.011 0.000 1.135 114 R CA 2.021 58.152 56.100 0.052 0.000 0.934 114 R CB -0.506 29.825 30.300 0.052 0.000 0.846 114 R HN 0.750 nan 8.270 nan 0.000 0.431 115 Q N 1.006 120.800 119.800 -0.010 0.000 2.224 115 Q HA -0.220 4.119 4.340 -0.000 0.000 0.213 115 Q C 1.912 177.833 176.000 -0.130 0.000 0.998 115 Q CA 1.879 57.628 55.803 -0.089 0.000 0.895 115 Q CB -0.367 28.406 28.738 0.059 0.000 0.926 115 Q HN 0.402 nan 8.270 nan 0.000 0.417 116 L N -1.103 120.134 121.223 0.023 0.000 1.988 116 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 116 L C 2.358 179.233 176.870 0.007 0.000 1.071 116 L CA 1.283 56.161 54.840 0.063 0.000 0.744 116 L CB -0.751 41.357 42.059 0.082 0.000 0.893 116 L HN 0.155 nan 8.230 nan 0.000 0.433 117 V N -0.912 119.000 119.914 -0.004 0.000 2.324 117 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 117 V C 2.698 178.767 176.094 -0.042 0.000 1.060 117 V CA 2.103 64.398 62.300 -0.009 0.000 1.042 117 V CB -0.859 30.974 31.823 0.016 0.000 0.650 117 V HN 0.504 nan 8.190 nan 0.000 0.450 118 S N -0.376 115.248 115.700 -0.125 0.000 2.400 118 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 118 S C 1.384 175.878 174.600 -0.176 0.000 1.025 118 S CA 1.407 59.491 58.200 -0.194 0.000 0.993 118 S CB -0.514 62.493 63.200 -0.323 0.000 0.808 118 S HN 0.850 nan 8.310 nan 0.000 0.478 119 H N 1.248 120.334 119.070 0.026 0.000 2.577 119 H HA 0.332 4.887 4.556 -0.000 0.000 0.306 119 H C 0.038 175.371 175.328 0.009 0.000 1.109 119 H CA -0.414 55.645 56.048 0.018 0.000 1.063 119 H CB -0.020 29.753 29.762 0.019 0.000 1.535 119 H HN 0.327 nan 8.280 nan 0.000 0.532 120 K N 0.020 120.468 120.400 0.080 0.000 3.100 120 K HA -0.254 4.066 4.320 -0.000 0.000 0.261 120 K C 0.516 177.136 176.600 0.033 0.000 0.920 120 K CA 0.498 56.810 56.287 0.041 0.000 0.683 120 K CB -1.377 31.147 32.500 0.040 0.000 1.349 120 K HN 0.516 nan 8.250 nan 0.000 0.473 121 A N 0.841 123.684 122.820 0.037 0.000 2.500 121 A HA 0.291 4.611 4.320 -0.000 0.000 0.267 121 A C 0.327 177.890 177.584 -0.035 0.000 1.290 121 A CA -0.291 51.758 52.037 0.019 0.000 0.928 121 A CB 0.089 19.125 19.000 0.060 0.000 1.066 121 A HN 0.428 nan 8.150 nan 0.000 0.516 122 I N -3.246 117.291 120.570 -0.054 0.000 2.775 122 I HA 0.592 4.762 4.170 -0.000 0.000 0.295 122 I C -0.926 175.126 176.117 -0.107 0.000 1.287 122 I CA -0.871 60.361 61.300 -0.112 0.000 1.029 122 I CB 0.847 38.771 38.000 -0.126 0.000 1.282 122 I HN 0.071 nan 8.210 nan 0.000 0.426 123 M N 3.850 123.371 119.600 -0.132 0.000 2.821 123 M HA 0.827 5.307 4.480 -0.000 0.000 0.294 123 M C 0.484 176.682 176.300 -0.171 0.000 1.195 123 M CA -0.786 54.436 55.300 -0.130 0.000 0.784 123 M CB 2.104 34.647 32.600 -0.095 0.000 1.755 123 M HN 0.586 nan 8.290 nan 0.000 0.477 124 V N -1.992 117.811 119.914 -0.185 0.000 6.976 124 V HA 0.436 4.556 4.120 -0.000 0.000 0.265 124 V C 0.133 176.162 176.094 -0.109 0.000 1.690 124 V CA -0.640 61.542 62.300 -0.197 0.000 0.585 124 V CB -0.234 31.379 31.823 -0.349 0.000 1.621 124 V HN 0.802 nan 8.190 nan 0.000 0.353 125 N N 1.541 120.191 118.700 -0.084 0.000 3.117 125 N HA 0.387 5.127 4.740 -0.000 0.000 0.323 125 N C 0.831 176.324 175.510 -0.028 0.000 1.245 125 N CA 1.171 54.202 53.050 -0.033 0.000 1.191 125 N CB -0.132 38.352 38.487 -0.005 0.000 1.451 125 N HN 1.201 nan 8.380 nan 0.000 0.555 126 G N 0.068 108.845 108.800 -0.039 0.000 3.211 126 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.206 126 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.206 126 G C 0.100 174.978 174.900 -0.037 0.000 1.418 126 G CA -0.639 44.444 45.100 -0.030 0.000 0.958 126 G HN 0.434 nan 8.290 nan 0.000 0.567 127 R N 0.788 121.266 120.500 -0.037 0.000 2.390 127 R HA 0.555 4.895 4.340 -0.000 0.000 0.291 127 R C 0.565 176.830 176.300 -0.057 0.000 1.070 127 R CA 0.290 56.370 56.100 -0.033 0.000 1.014 127 R CB 1.722 32.015 30.300 -0.011 0.000 1.007 127 R HN 0.758 nan 8.270 nan 0.000 0.466 128 V N 4.025 123.914 119.914 -0.043 0.000 2.585 128 V HA 0.132 4.252 4.120 -0.000 0.000 0.296 128 V C -0.420 175.647 176.094 -0.047 0.000 1.035 128 V CA -0.073 62.197 62.300 -0.050 0.000 1.084 128 V CB 0.866 32.672 31.823 -0.027 0.000 0.953 128 V HN 0.450 nan 8.190 nan 0.000 0.483 129 V N 8.039 127.908 119.914 -0.077 0.000 2.293 129 V HA 0.307 4.427 4.120 -0.000 0.000 0.275 129 V C 0.931 177.020 176.094 -0.007 0.000 1.021 129 V CA -0.298 61.970 62.300 -0.053 0.000 0.815 129 V CB 0.756 32.466 31.823 -0.189 0.000 1.025 129 V HN 1.032 nan 8.190 nan 0.000 0.448 130 N N 4.691 123.405 118.700 0.023 0.000 2.109 130 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 130 N C 0.811 176.343 175.510 0.037 0.000 1.034 130 N CA 0.839 53.903 53.050 0.025 0.000 0.846 130 N CB -0.164 38.340 38.487 0.028 0.000 1.010 130 N HN 0.618 nan 8.380 nan 0.000 0.425 131 I N 1.141 121.748 120.570 0.061 0.000 3.015 131 I HA -0.048 4.122 4.170 -0.000 0.000 0.309 131 I C 1.225 177.394 176.117 0.087 0.000 1.229 131 I CA -0.355 60.988 61.300 0.072 0.000 1.430 131 I CB -1.021 37.031 38.000 0.086 0.000 1.347 131 I HN 0.109 nan 8.210 nan 0.000 0.544 132 A N 3.882 126.743 122.820 0.068 0.000 2.250 132 A HA 0.124 4.444 4.320 -0.000 0.000 0.208 132 A C 1.704 179.357 177.584 0.115 0.000 1.254 132 A CA 0.987 53.072 52.037 0.080 0.000 0.858 132 A CB -0.377 18.659 19.000 0.061 0.000 0.820 132 A HN 0.818 nan 8.150 nan 0.000 0.484 133 S N -2.073 113.703 115.700 0.127 0.000 2.893 133 S HA 0.162 4.632 4.470 -0.000 0.000 0.258 133 S C -0.036 174.652 174.600 0.147 0.000 1.034 133 S CA -0.593 57.692 58.200 0.141 0.000 1.167 133 S CB -0.368 62.900 63.200 0.112 0.000 1.137 133 S HN 0.517 nan 8.310 nan 0.000 0.650 134 Y N 3.294 123.610 120.300 0.027 0.000 2.916 134 Y HA 0.053 4.603 4.550 -0.000 0.000 0.344 134 Y C 0.444 176.340 175.900 -0.007 0.000 1.282 134 Y CA 0.441 58.543 58.100 0.004 0.000 1.604 134 Y CB 0.373 38.830 38.460 -0.006 0.000 1.207 134 Y HN 0.247 nan 8.280 nan 0.000 0.561 135 Q N 5.284 125.005 119.800 -0.131 0.000 2.324 135 Q HA 0.256 4.596 4.340 -0.000 0.000 0.257 135 Q C -1.167 174.837 176.000 0.008 0.000 1.080 135 Q CA -0.203 55.562 55.803 -0.063 0.000 0.907 135 Q CB 0.390 29.050 28.738 -0.129 0.000 1.274 135 Q HN 0.593 nan 8.270 nan 0.000 0.434 136 V N 4.668 124.602 119.914 0.034 0.000 2.415 136 V HA 0.140 4.260 4.120 -0.000 0.000 0.267 136 V C 0.102 175.912 176.094 -0.473 0.000 1.042 136 V CA -0.135 62.108 62.300 -0.095 0.000 1.000 136 V CB 0.423 32.099 31.823 -0.246 0.000 1.015 136 V HN 0.835 nan 8.190 nan 0.000 0.478 137 S N 8.534 124.110 115.700 -0.206 0.000 2.600 137 S HA 0.347 4.817 4.470 -0.000 0.000 0.265 137 S C -2.188 172.283 174.600 -0.215 0.000 1.325 137 S CA -0.833 57.251 58.200 -0.193 0.000 1.002 137 S CB 0.547 63.733 63.200 -0.024 0.000 0.921 137 S HN 0.640 nan 8.310 nan 0.000 0.554 138 P HA 0.244 nan 4.420 nan 0.000 0.272 138 P C -0.277 177.156 177.300 0.220 0.000 1.230 138 P CA -0.010 63.300 63.100 0.351 0.000 0.788 138 P CB 0.112 31.975 31.700 0.271 0.000 0.949 139 N N -1.896 116.952 118.700 0.247 0.000 2.863 139 N HA -0.153 4.587 4.740 -0.000 0.000 0.245 139 N C -0.364 175.229 175.510 0.138 0.000 1.001 139 N CA 1.463 54.608 53.050 0.157 0.000 0.901 139 N CB -1.649 36.901 38.487 0.106 0.000 1.124 139 N HN 0.493 nan 8.380 nan 0.000 0.582 140 D N -0.571 119.927 120.400 0.164 0.000 2.354 140 D HA 0.444 5.084 4.640 -0.000 0.000 0.247 140 D C 0.498 176.871 176.300 0.122 0.000 1.138 140 D CA -0.110 53.952 54.000 0.104 0.000 0.958 140 D CB 0.969 41.797 40.800 0.046 0.000 1.144 140 D HN 0.043 nan 8.370 nan 0.000 0.458 141 V N -0.814 119.137 119.914 0.062 0.000 2.443 141 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 141 V C -0.320 175.779 176.094 0.008 0.000 1.002 141 V CA -1.025 61.311 62.300 0.060 0.000 0.840 141 V CB 1.215 33.064 31.823 0.043 0.000 1.042 141 V HN 0.236 nan 8.190 nan 0.000 0.446 142 V N 5.536 125.467 119.914 0.029 0.000 2.408 142 V HA 0.747 4.867 4.120 -0.000 0.000 0.267 142 V C 0.558 176.564 176.094 -0.147 0.000 1.047 142 V CA 0.829 63.094 62.300 -0.057 0.000 0.937 142 V CB 1.379 33.197 31.823 -0.009 0.000 0.999 142 V HN 1.211 nan 8.190 nan 0.000 0.472 143 S N 7.712 123.280 115.700 -0.220 0.000 2.648 143 S HA 0.721 5.191 4.470 -0.000 0.000 0.305 143 S C -0.720 173.643 174.600 -0.395 0.000 1.094 143 S CA -1.025 57.000 58.200 -0.293 0.000 0.983 143 S CB 1.758 64.877 63.200 -0.136 0.000 1.101 143 S HN 0.516 nan 8.310 nan 0.000 0.514 144 I N 1.749 122.077 120.570 -0.403 0.000 2.395 144 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 144 I C 0.983 177.018 176.117 -0.137 0.000 1.023 144 I CA -0.792 60.340 61.300 -0.280 0.000 1.350 144 I CB 0.151 38.029 38.000 -0.203 0.000 1.409 144 I HN 0.677 nan 8.210 nan 0.000 0.507 145 R N 4.179 124.621 120.500 -0.098 0.000 2.695 145 R HA -0.178 4.162 4.340 -0.000 0.000 0.304 145 R C 1.387 177.663 176.300 -0.040 0.000 0.836 145 R CA 0.386 56.452 56.100 -0.056 0.000 1.135 145 R CB -0.196 30.085 30.300 -0.031 0.000 0.882 145 R HN 0.655 nan 8.270 nan 0.000 0.413 146 E N 2.544 122.723 120.200 -0.035 0.000 2.284 146 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 146 E C 0.285 176.878 176.600 -0.013 0.000 1.008 146 E CA 1.569 57.956 56.400 -0.021 0.000 0.829 146 E CB 0.335 30.024 29.700 -0.018 0.000 0.744 146 E HN 0.303 nan 8.360 nan 0.000 0.491 147 K N 0.507 120.899 120.400 -0.013 0.000 2.916 147 K HA 0.165 4.485 4.320 -0.000 0.000 0.183 147 K C 0.327 176.925 176.600 -0.004 0.000 1.138 147 K CA 0.711 56.994 56.287 -0.007 0.000 1.346 147 K CB -0.705 31.791 32.500 -0.006 0.000 1.866 147 K HN 0.032 nan 8.250 nan 0.000 0.503 148 A N 1.809 124.628 122.820 -0.002 0.000 2.858 148 A HA -0.111 4.209 4.320 -0.000 0.000 0.290 148 A C -0.118 177.470 177.584 0.006 0.000 1.683 148 A CA 0.825 52.864 52.037 0.004 0.000 1.180 148 A CB -1.355 17.649 19.000 0.007 0.000 0.954 148 A HN 0.264 nan 8.150 nan 0.000 0.592 149 K N 1.831 122.235 120.400 0.007 0.000 2.324 149 K HA 0.374 4.694 4.320 -0.000 0.000 0.253 149 K C -0.321 176.293 176.600 0.022 0.000 0.932 149 K CA -0.810 55.484 56.287 0.011 0.000 0.799 149 K CB 0.966 33.469 32.500 0.005 0.000 1.154 149 K HN 0.657 nan 8.250 nan 0.000 0.425 150 K N 1.729 122.151 120.400 0.037 0.000 5.502 150 K HA -0.275 4.045 4.320 -0.000 0.000 0.379 150 K C -1.183 175.435 176.600 0.031 0.000 0.908 150 K CA 0.956 57.267 56.287 0.040 0.000 1.130 150 K CB -0.813 31.708 32.500 0.034 0.000 1.893 150 K HN 0.424 nan 8.250 nan 0.000 0.379 151 Q N 1.217 121.038 119.800 0.035 0.000 2.394 151 Q HA 0.364 4.704 4.340 -0.000 0.000 0.273 151 Q C 0.908 176.927 176.000 0.032 0.000 1.089 151 Q CA 0.102 55.922 55.803 0.028 0.000 0.812 151 Q CB 2.034 30.787 28.738 0.025 0.000 1.353 151 Q HN 0.514 nan 8.270 nan 0.000 0.438 152 S N 1.736 117.451 115.700 0.025 0.000 2.469 152 S HA -0.390 4.080 4.470 -0.000 0.000 0.309 152 S C 1.799 176.418 174.600 0.032 0.000 1.209 152 S CA 2.565 60.780 58.200 0.024 0.000 1.281 152 S CB -0.130 63.082 63.200 0.020 0.000 1.265 152 S HN 0.708 nan 8.310 nan 0.000 0.452 153 R N 0.202 120.726 120.500 0.039 0.000 2.083 153 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 153 R C 2.463 178.799 176.300 0.060 0.000 1.137 153 R CA 2.123 58.253 56.100 0.050 0.000 0.951 153 R CB -1.104 29.230 30.300 0.058 0.000 0.851 153 R HN 0.533 nan 8.270 nan 0.000 0.434 154 V N 1.001 120.955 119.914 0.067 0.000 2.488 154 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 154 V C 2.460 178.597 176.094 0.071 0.000 1.046 154 V CA 1.464 63.817 62.300 0.088 0.000 1.053 154 V CB -0.316 31.568 31.823 0.103 0.000 0.679 154 V HN 0.219 nan 8.190 nan 0.000 0.458 155 K N 0.608 121.040 120.400 0.052 0.000 1.991 155 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 155 K C 2.236 178.847 176.600 0.019 0.000 1.049 155 K CA 1.926 58.234 56.287 0.035 0.000 0.932 155 K CB -0.859 31.657 32.500 0.027 0.000 0.717 155 K HN 0.558 nan 8.250 nan 0.000 0.441 156 A N 1.010 123.842 122.820 0.019 0.000 1.940 156 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 156 A C 2.351 179.937 177.584 0.003 0.000 1.176 156 A CA 2.285 54.328 52.037 0.010 0.000 0.631 156 A CB -0.646 18.363 19.000 0.016 0.000 0.814 156 A HN 0.443 nan 8.150 nan 0.000 0.446 157 A N -0.331 122.497 122.820 0.015 0.000 1.908 157 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 157 A C 2.124 179.678 177.584 -0.050 0.000 1.181 157 A CA 1.573 53.610 52.037 0.001 0.000 0.627 157 A CB -0.610 18.413 19.000 0.038 0.000 0.818 157 A HN 0.488 nan 8.150 nan 0.000 0.445 158 L N -0.679 120.515 121.223 -0.048 0.000 2.275 158 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 158 L C 2.458 179.276 176.870 -0.087 0.000 1.119 158 L CA 1.098 55.879 54.840 -0.097 0.000 0.790 158 L CB -0.329 41.687 42.059 -0.072 0.000 0.919 158 L HN 0.615 nan 8.230 nan 0.000 0.443 159 E N 0.810 120.977 120.200 -0.055 0.000 1.984 159 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 159 E C 2.084 178.646 176.600 -0.062 0.000 0.998 159 E CA 1.646 58.017 56.400 -0.048 0.000 0.865 159 E CB -0.104 29.579 29.700 -0.029 0.000 0.806 159 E HN 0.346 nan 8.360 nan 0.000 0.504 160 L N -0.288 120.902 121.223 -0.055 0.000 2.349 160 L HA -0.086 4.254 4.340 -0.000 0.000 0.220 160 L C 2.302 179.118 176.870 -0.090 0.000 1.130 160 L CA 1.605 56.410 54.840 -0.060 0.000 0.791 160 L CB -2.108 39.925 42.059 -0.044 0.000 0.918 160 L HN 0.174 nan 8.230 nan 0.000 0.444 161 A N 1.311 124.058 122.820 -0.121 0.000 1.884 161 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 161 A C 2.399 179.890 177.584 -0.155 0.000 1.197 161 A CA 2.231 54.160 52.037 -0.181 0.000 0.637 161 A CB -0.761 18.109 19.000 -0.216 0.000 0.827 161 A HN 0.613 nan 8.150 nan 0.000 0.450 162 E N 0.001 120.126 120.200 -0.126 0.000 2.077 162 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 162 E C 1.635 178.185 176.600 -0.084 0.000 0.989 162 E CA 1.577 57.914 56.400 -0.105 0.000 0.800 162 E CB -0.308 29.341 29.700 -0.085 0.000 0.746 162 E HN 0.740 nan 8.360 nan 0.000 0.452 163 Q N 0.648 120.404 119.800 -0.072 0.000 2.283 163 Q HA 0.042 4.382 4.340 -0.000 0.000 0.223 163 Q C 0.290 176.258 176.000 -0.053 0.000 0.918 163 Q CA -0.099 55.670 55.803 -0.056 0.000 0.952 163 Q CB 0.096 28.805 28.738 -0.048 0.000 1.030 163 Q HN 0.044 nan 8.270 nan 0.000 0.452 164 R N -1.224 119.239 120.500 -0.062 0.000 3.045 164 R HA 0.199 4.539 4.340 -0.000 0.000 0.245 164 R C 0.476 176.752 176.300 -0.039 0.000 1.333 164 R CA -0.475 55.601 56.100 -0.040 0.000 1.036 164 R CB 0.869 31.141 30.300 -0.047 0.000 1.340 164 R HN 0.161 nan 8.270 nan 0.000 0.488 165 E N 1.226 121.422 120.200 -0.007 0.000 2.114 165 E HA -0.206 4.143 4.350 -0.000 0.000 0.199 165 E C -0.378 176.178 176.600 -0.074 0.000 1.008 165 E CA 1.135 57.524 56.400 -0.018 0.000 0.810 165 E CB 0.048 29.760 29.700 0.020 0.000 0.739 165 E HN 0.240 nan 8.360 nan 0.000 0.456 166 K N 0.730 121.060 120.400 -0.118 0.000 6.568 166 K HA -0.108 4.212 4.320 -0.000 0.000 0.743 166 K C -2.472 173.987 176.600 -0.234 0.000 1.943 166 K CA -0.037 56.144 56.287 -0.176 0.000 1.677 166 K CB -0.559 31.856 32.500 -0.141 0.000 1.940 166 K HN 0.002 nan 8.250 nan 0.000 0.318 167 P HA 0.130 nan 4.420 nan 0.000 0.302 167 P C 0.839 177.830 177.300 -0.515 0.000 1.301 167 P CA 0.178 62.901 63.100 -0.628 0.000 0.770 167 P CB 0.371 31.450 31.700 -1.034 0.000 1.458 168 T N -3.919 110.230 114.554 -0.676 0.000 3.336 168 T HA 0.045 4.395 4.350 -0.000 0.000 0.273 168 T C 0.801 175.367 174.700 -0.223 0.000 0.932 168 T CA 0.081 62.005 62.100 -0.294 0.000 0.995 168 T CB -0.591 68.240 68.868 -0.063 0.000 1.213 168 T HN 0.540 nan 8.240 nan 0.000 0.502 169 W N 3.843 125.054 121.300 -0.148 0.000 3.292 169 W HA 0.596 5.256 4.660 -0.000 0.000 0.263 169 W C -0.603 175.744 176.519 -0.287 0.000 1.318 169 W CA -0.707 56.496 57.345 -0.236 0.000 1.663 169 W CB -0.675 28.581 29.460 -0.341 0.000 1.114 169 W HN 0.035 nan 8.180 nan 0.000 0.706 170 L N -0.870 120.169 121.223 -0.306 0.000 2.482 170 L HA 0.506 4.846 4.340 -0.000 0.000 0.263 170 L C -0.818 175.972 176.870 -0.133 0.000 0.957 170 L CA -2.685 52.055 54.840 -0.167 0.000 0.836 170 L CB 1.049 43.024 42.059 -0.140 0.000 1.324 170 L HN -0.042 nan 8.230 nan 0.000 0.406 171 E N 1.779 121.954 120.200 -0.042 0.000 2.089 171 E HA 0.463 4.813 4.350 -0.000 0.000 0.284 171 E C -0.098 176.496 176.600 -0.010 0.000 1.023 171 E CA -0.522 55.858 56.400 -0.034 0.000 0.819 171 E CB 2.575 32.274 29.700 -0.002 0.000 1.076 171 E HN 0.518 nan 8.360 nan 0.000 0.396 172 V N 3.093 122.974 119.914 -0.055 0.000 4.089 172 V HA 0.213 4.333 4.120 -0.000 0.000 0.267 172 V C 0.089 176.180 176.094 -0.004 0.000 0.997 172 V CA 0.760 63.029 62.300 -0.053 0.000 0.788 172 V CB 1.626 33.344 31.823 -0.175 0.000 1.175 172 V HN 0.968 nan 8.190 nan 0.000 0.383 173 D N -3.592 116.800 120.400 -0.012 0.000 5.361 173 D HA 0.505 5.145 4.640 -0.000 0.000 0.348 173 D C -0.077 176.234 176.300 0.018 0.000 1.896 173 D CA 0.868 54.878 54.000 0.018 0.000 1.013 173 D CB 0.075 40.912 40.800 0.060 0.000 1.661 173 D HN 1.089 nan 8.370 nan 0.000 0.702 174 A N -1.215 121.642 122.820 0.062 0.000 3.540 174 A HA 0.187 4.506 4.320 -0.000 0.000 0.196 174 A C 1.896 179.512 177.584 0.052 0.000 1.279 174 A CA 1.176 53.249 52.037 0.060 0.000 1.287 174 A CB -1.812 17.200 19.000 0.019 0.000 0.793 174 A HN 0.964 nan 8.150 nan 0.000 0.406 175 G N -0.311 108.510 108.800 0.035 0.000 2.516 175 G HA2 0.006 3.966 3.960 -0.000 0.000 0.221 175 G HA3 0.006 3.966 3.960 -0.000 0.000 0.221 175 G C 1.009 175.928 174.900 0.033 0.000 1.107 175 G CA 1.815 46.931 45.100 0.027 0.000 0.747 175 G HN 0.612 nan 8.290 nan 0.000 0.567 176 K N -1.522 118.907 120.400 0.048 0.000 2.585 176 K HA 0.346 4.666 4.320 -0.000 0.000 0.210 176 K C 0.827 177.467 176.600 0.066 0.000 1.294 176 K CA -0.311 56.003 56.287 0.044 0.000 1.025 176 K CB 0.205 32.726 32.500 0.035 0.000 1.076 176 K HN 0.144 nan 8.250 nan 0.000 0.613 177 M N 1.485 121.158 119.600 0.123 0.000 2.333 177 M HA -0.274 4.206 4.480 -0.000 0.000 0.199 177 M C -0.300 176.139 176.300 0.233 0.000 0.376 177 M CA 1.114 56.569 55.300 0.259 0.000 0.440 177 M CB -1.631 31.081 32.600 0.188 0.000 1.506 177 M HN 0.338 nan 8.290 nan 0.000 0.889 178 E N 0.667 120.984 120.200 0.196 0.000 2.191 178 E HA 0.683 5.033 4.350 -0.000 0.000 0.274 178 E C -0.013 176.742 176.600 0.259 0.000 0.948 178 E CA -0.261 56.227 56.400 0.147 0.000 0.802 178 E CB 2.036 31.778 29.700 0.069 0.000 1.137 178 E HN 0.311 nan 8.360 nan 0.000 0.397 179 G N 1.917 110.883 108.800 0.275 0.000 2.687 179 G HA2 0.393 4.353 3.960 -0.000 0.000 0.301 179 G HA3 0.393 4.353 3.960 -0.000 0.000 0.301 179 G C -1.050 173.970 174.900 0.199 0.000 1.416 179 G CA -0.587 44.678 45.100 0.275 0.000 1.005 179 G HN 0.421 nan 8.290 nan 0.000 0.509 180 T N 2.088 116.733 114.554 0.152 0.000 2.853 180 T HA 0.220 4.570 4.350 -0.000 0.000 0.317 180 T C -0.325 174.497 174.700 0.203 0.000 1.059 180 T CA -0.287 61.908 62.100 0.159 0.000 0.954 180 T CB 0.626 69.558 68.868 0.107 0.000 0.994 180 T HN 0.387 nan 8.240 nan 0.000 0.479 181 F N 4.153 124.181 119.950 0.131 0.000 2.516 181 F HA 0.189 4.716 4.527 -0.000 0.000 0.351 181 F C 1.418 177.314 175.800 0.159 0.000 1.208 181 F CA -0.072 58.039 58.000 0.185 0.000 1.073 181 F CB 0.270 39.381 39.000 0.185 0.000 1.203 181 F HN 0.503 nan 8.300 nan 0.000 0.602 182 K N 4.274 124.706 120.400 0.054 0.000 1.991 182 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 182 K C 0.094 176.760 176.600 0.109 0.000 1.045 182 K CA 1.170 57.511 56.287 0.089 0.000 0.937 182 K CB 0.299 32.822 32.500 0.038 0.000 0.720 182 K HN 0.717 nan 8.250 nan 0.000 0.438 183 R N -0.711 119.781 120.500 -0.015 0.000 2.795 183 R HA 0.358 4.697 4.340 -0.000 0.000 0.268 183 R C -1.447 174.802 176.300 -0.084 0.000 1.041 183 R CA -1.024 55.103 56.100 0.045 0.000 0.927 183 R CB 0.469 30.793 30.300 0.039 0.000 1.235 183 R HN -0.208 nan 8.270 nan 0.000 0.463 184 K N 2.035 122.444 120.400 0.016 0.000 2.339 184 K HA 0.239 4.559 4.320 -0.000 0.000 0.286 184 K C -1.999 174.426 176.600 -0.291 0.000 1.050 184 K CA -1.620 54.617 56.287 -0.084 0.000 0.956 184 K CB 0.542 33.037 32.500 -0.009 0.000 0.990 184 K HN 0.467 nan 8.250 nan 0.000 0.475 185 P HA -0.093 nan 4.420 nan 0.000 0.261 185 P C -0.515 176.586 177.300 -0.331 0.000 1.183 185 P CA 0.400 63.054 63.100 -0.742 0.000 0.761 185 P CB 0.593 31.392 31.700 -1.501 0.000 0.785 186 E N 2.594 122.698 120.200 -0.160 0.000 2.371 186 E HA 0.040 4.390 4.350 -0.000 0.000 0.257 186 E C 1.306 177.861 176.600 -0.075 0.000 1.134 186 E CA -0.398 55.949 56.400 -0.088 0.000 0.919 186 E CB 0.794 30.475 29.700 -0.031 0.000 1.025 186 E HN 0.335 nan 8.360 nan 0.000 0.438 187 R N 1.437 121.905 120.500 -0.053 0.000 2.096 187 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 187 R C 2.215 178.512 176.300 -0.004 0.000 1.139 187 R CA 2.519 58.599 56.100 -0.034 0.000 0.952 187 R CB -0.746 29.538 30.300 -0.027 0.000 0.854 187 R HN 0.625 nan 8.270 nan 0.000 0.436 188 S N 0.589 116.292 115.700 0.004 0.000 2.359 188 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 188 S C 1.214 175.845 174.600 0.051 0.000 1.039 188 S CA 1.470 59.684 58.200 0.023 0.000 1.042 188 S CB -0.844 62.369 63.200 0.021 0.000 0.915 188 S HN 0.653 nan 8.310 nan 0.000 0.439 189 D N 1.772 122.217 120.400 0.076 0.000 2.504 189 D HA 0.374 5.014 4.640 -0.000 0.000 0.243 189 D C 0.057 176.485 176.300 0.213 0.000 1.203 189 D CA -0.412 53.676 54.000 0.146 0.000 0.847 189 D CB -0.703 40.220 40.800 0.204 0.000 0.973 189 D HN 0.604 nan 8.370 nan 0.000 0.490 190 L N -4.623 116.678 121.223 0.130 0.000 2.612 190 L HA 0.839 5.179 4.340 -0.000 0.000 0.256 190 L C -0.694 176.225 176.870 0.081 0.000 0.949 190 L CA -0.663 54.260 54.840 0.139 0.000 0.867 190 L CB 1.381 43.534 42.059 0.156 0.000 1.417 190 L HN -0.066 nan 8.230 nan 0.000 0.414 191 S N 0.667 116.413 115.700 0.077 0.000 2.596 191 S HA 0.899 5.369 4.470 -0.000 0.000 0.274 191 S C -0.994 173.638 174.600 0.053 0.000 1.028 191 S CA 0.516 58.751 58.200 0.057 0.000 1.012 191 S CB -0.111 63.118 63.200 0.049 0.000 1.261 191 S HN 2.892 nan 8.310 nan 0.000 0.465 192 A N 0.922 123.772 122.820 0.050 0.000 3.790 192 A HA 0.434 4.754 4.320 -0.000 0.000 0.080 192 A C -1.559 176.053 177.584 0.047 0.000 1.311 192 A CA 0.452 52.521 52.037 0.053 0.000 1.501 192 A CB -0.985 18.051 19.000 0.060 0.000 1.478 192 A HN 0.761 nan 8.150 nan 0.000 0.670 193 D N 1.546 121.974 120.400 0.045 0.000 2.676 193 D HA 0.335 4.975 4.640 -0.000 0.000 0.239 193 D C 0.220 176.540 176.300 0.033 0.000 1.213 193 D CA 0.597 54.620 54.000 0.037 0.000 0.835 193 D CB -0.520 40.300 40.800 0.034 0.000 1.009 193 D HN 0.589 nan 8.370 nan 0.000 0.479 194 I N -2.681 117.913 120.570 0.040 0.000 2.337 194 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 194 I C 0.317 176.466 176.117 0.053 0.000 1.041 194 I CA -0.806 60.521 61.300 0.045 0.000 1.199 194 I CB 0.781 38.816 38.000 0.059 0.000 1.370 194 I HN -0.245 nan 8.210 nan 0.000 0.470 195 N N 4.491 123.219 118.700 0.047 0.000 2.285 195 N HA 0.233 4.972 4.740 -0.000 0.000 0.278 195 N C 0.209 175.763 175.510 0.074 0.000 1.289 195 N CA 0.021 53.115 53.050 0.072 0.000 0.934 195 N CB 0.779 39.287 38.487 0.035 0.000 1.048 195 N HN 0.746 nan 8.380 nan 0.000 0.499 196 E N -1.861 118.397 120.200 0.097 0.000 2.628 196 E HA -0.089 4.261 4.350 -0.000 0.000 0.275 196 E C 0.769 177.426 176.600 0.095 0.000 1.118 196 E CA -0.027 56.426 56.400 0.088 0.000 1.989 196 E CB -0.392 29.363 29.700 0.091 0.000 2.738 196 E HN 0.722 nan 8.360 nan 0.000 1.053 197 H N 1.516 120.592 119.070 0.009 0.000 2.570 197 H HA 0.108 4.664 4.556 -0.000 0.000 0.280 197 H C 1.435 176.764 175.328 0.002 0.000 1.038 197 H CA 0.690 56.746 56.048 0.012 0.000 1.186 197 H CB 0.036 29.804 29.762 0.010 0.000 1.339 197 H HN 0.095 nan 8.280 nan 0.000 0.615 198 L N -0.441 120.616 121.223 -0.278 0.000 2.356 198 L HA 0.079 4.419 4.340 -0.000 0.000 0.193 198 L C 2.451 179.218 176.870 -0.172 0.000 1.087 198 L CA 0.462 55.138 54.840 -0.272 0.000 0.817 198 L CB -0.136 41.768 42.059 -0.258 0.000 1.035 198 L HN 0.374 nan 8.230 nan 0.000 0.482 199 I N -0.238 120.254 120.570 -0.129 0.000 2.315 199 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 199 I C 2.218 178.244 176.117 -0.152 0.000 1.117 199 I CA 1.063 62.259 61.300 -0.173 0.000 1.404 199 I CB 0.278 38.242 38.000 -0.060 0.000 1.071 199 I HN -0.006 nan 8.210 nan 0.000 0.419 200 V N 1.132 121.068 119.914 0.036 0.000 2.307 200 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 200 V C 2.446 178.611 176.094 0.120 0.000 1.045 200 V CA 2.215 64.648 62.300 0.222 0.000 1.024 200 V CB -0.927 31.018 31.823 0.204 0.000 0.651 200 V HN 0.543 nan 8.190 nan 0.000 0.449 201 E N 0.013 120.232 120.200 0.032 0.000 2.267 201 E HA -0.264 4.085 4.350 -0.000 0.000 0.197 201 E C 2.056 178.641 176.600 -0.024 0.000 0.998 201 E CA 1.237 57.643 56.400 0.011 0.000 0.830 201 E CB -0.063 29.615 29.700 -0.035 0.000 0.751 201 E HN 0.484 nan 8.360 nan 0.000 0.491 202 L N 0.255 121.409 121.223 -0.115 0.000 1.993 202 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 202 L C 0.753 177.603 176.870 -0.033 0.000 1.074 202 L CA 1.588 56.340 54.840 -0.145 0.000 0.746 202 L CB -0.502 41.339 42.059 -0.364 0.000 0.896 202 L HN 0.149 nan 8.230 nan 0.000 0.435 203 Y N 0.168 120.347 120.300 -0.202 0.000 2.724 203 Y HA 0.125 4.675 4.550 -0.000 0.000 0.354 203 Y C 1.170 176.929 175.900 -0.236 0.000 1.270 203 Y CA -0.367 57.506 58.100 -0.380 0.000 1.902 203 Y CB -0.215 37.658 38.460 -0.978 0.000 1.981 203 Y HN 0.219 nan 8.280 nan 0.000 0.428 204 S N -0.693 115.050 115.700 0.072 0.000 3.265 204 S HA 0.008 4.478 4.470 -0.000 0.000 0.259 204 S C 0.480 175.123 174.600 0.071 0.000 1.089 204 S CA -0.551 57.706 58.200 0.095 0.000 0.811 204 S CB 0.280 63.539 63.200 0.100 0.000 0.858 204 S HN 0.368 nan 8.310 nan 0.000 0.452 205 K N 0.000 120.437 120.400 0.062 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.316 56.287 0.048 0.000 0.838 205 K CB 0.000 32.529 32.500 0.048 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543