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 1oi4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYYHHHHHHL ESTSLYKKAG LSKKIAVLIT DEFEDSEFTS PADEFRKAGH DATA SEQUENCE EVITIEKQAG KTVKGKKGEA SVTIDKSIDE VTPAEFDALL LPGGHSPDYL DATA SEQUENCE RGDNRFVTFT RDFVNSGKPV FAICHGPQLL ISADVIRGRK LTAVKPIIID DATA SEQUENCE VKNAGAEFYD QEVVVDKDQL VTSRTPDDLP AFNREALRLL GA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.691 174.600 0.152 0.000 1.055 2 S CA 0.000 58.255 58.200 0.092 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 Y N 3.348 123.685 120.300 0.062 0.000 2.811 3 Y HA 0.295 4.843 4.550 -0.003 0.000 0.334 3 Y C -0.806 175.189 175.900 0.158 0.000 1.247 3 Y CA 0.666 58.830 58.100 0.107 0.000 1.526 3 Y CB 0.204 38.714 38.460 0.084 0.000 1.284 3 Y HN 0.629 nan 8.280 nan 0.000 0.586 4 Y N 7.576 127.573 120.300 -0.506 0.000 2.388 4 Y HA 0.215 4.765 4.550 -0.000 0.000 0.328 4 Y C -0.164 175.329 175.900 -0.678 0.000 0.963 4 Y CA -1.038 56.830 58.100 -0.386 0.000 1.240 4 Y CB 0.071 38.483 38.460 -0.081 0.000 1.118 4 Y HN 0.709 nan 8.280 nan 0.000 0.484 5 H N 6.490 125.253 119.070 -0.512 0.000 3.026 5 H HA 0.023 4.578 4.556 -0.001 0.000 0.289 5 H C -0.211 175.177 175.328 0.099 0.000 1.022 5 H CA 0.585 56.411 56.048 -0.371 0.000 1.477 5 H CB 0.314 29.962 29.762 -0.189 0.000 1.510 5 H HN 0.826 nan 8.280 nan 0.000 0.535 6 H N 2.894 121.769 119.070 -0.324 0.000 2.394 6 H HA -0.254 4.302 4.556 0.000 0.000 0.322 6 H C 0.534 175.907 175.328 0.075 0.000 1.012 6 H CA 0.864 56.819 56.048 -0.154 0.000 1.084 6 H CB -1.840 27.753 29.762 -0.281 0.000 1.597 6 H HN 0.615 nan 8.280 nan 0.000 0.375 7 H N 2.825 121.945 119.070 0.082 0.000 3.001 7 H HA 0.084 4.640 4.556 -0.001 0.000 0.334 7 H C 0.614 176.006 175.328 0.106 0.000 1.034 7 H CA 0.498 56.494 56.048 -0.087 0.000 1.420 7 H CB 0.585 30.044 29.762 -0.506 0.000 1.405 7 H HN 0.719 nan 8.280 nan 0.000 0.593 8 H N 4.396 123.162 119.070 -0.508 0.000 2.572 8 H HA 0.161 4.717 4.556 -0.001 0.000 0.359 8 H C -0.074 175.021 175.328 -0.389 0.000 1.134 8 H CA -0.839 55.028 56.048 -0.302 0.000 1.187 8 H CB 0.978 30.629 29.762 -0.186 0.000 1.597 8 H HN 0.849 nan 8.280 nan 0.000 0.524 9 H N 1.101 120.038 119.070 -0.222 0.000 2.662 9 H HA 0.279 4.834 4.556 -0.001 0.000 0.268 9 H C -0.770 174.424 175.328 -0.223 0.000 1.152 9 H CA -0.475 55.441 56.048 -0.220 0.000 1.072 9 H CB 0.187 29.969 29.762 0.032 0.000 1.660 9 H HN 0.480 nan 8.280 nan 0.000 0.584 10 H N 0.984 120.018 119.070 -0.060 0.000 2.670 10 H HA 0.325 4.881 4.556 0.000 0.000 0.361 10 H C 0.364 175.744 175.328 0.086 0.000 1.169 10 H CA -1.068 55.002 56.048 0.038 0.000 1.198 10 H CB 2.381 32.136 29.762 -0.010 0.000 1.700 10 H HN 0.073 nan 8.280 nan 0.000 0.542 11 L N 1.375 122.738 121.223 0.235 0.000 2.559 11 L HA -0.048 4.292 4.340 -0.001 0.000 0.282 11 L C 1.166 178.121 176.870 0.141 0.000 1.232 11 L CA 0.610 55.541 54.840 0.151 0.000 0.885 11 L CB 0.096 42.233 42.059 0.131 0.000 1.131 11 L HN 0.470 nan 8.230 nan 0.000 0.498 12 E N 1.068 121.339 120.200 0.118 0.000 2.404 12 E HA -0.039 4.311 4.350 -0.001 0.000 0.261 12 E C 0.992 177.621 176.600 0.048 0.000 1.074 12 E CA 0.216 56.669 56.400 0.088 0.000 0.917 12 E CB 0.861 30.608 29.700 0.079 0.000 0.965 12 E HN 0.699 nan 8.360 nan 0.000 0.433 13 S N 0.889 116.604 115.700 0.025 0.000 2.528 13 S HA -0.163 4.306 4.470 -0.001 0.000 0.244 13 S C 1.450 176.060 174.600 0.017 0.000 0.982 13 S CA 1.412 59.622 58.200 0.018 0.000 0.953 13 S CB -0.401 62.802 63.200 0.005 0.000 0.754 13 S HN 0.643 nan 8.310 nan 0.000 0.529 14 T N -1.780 112.783 114.554 0.014 0.000 3.069 14 T HA 0.267 4.617 4.350 -0.001 0.000 0.252 14 T C 0.629 175.331 174.700 0.002 0.000 1.053 14 T CA 0.086 62.191 62.100 0.008 0.000 0.964 14 T CB -0.091 68.779 68.868 0.002 0.000 1.005 14 T HN 0.280 nan 8.240 nan 0.000 0.532 15 S N 0.780 116.484 115.700 0.006 0.000 2.549 15 S HA 0.303 4.773 4.470 -0.001 0.000 0.283 15 S C 1.167 175.780 174.600 0.021 0.000 1.320 15 S CA -0.665 57.524 58.200 -0.018 0.000 1.058 15 S CB 0.105 63.302 63.200 -0.004 0.000 0.882 15 S HN 0.454 nan 8.310 nan 0.000 0.498 16 L N 4.435 125.662 121.223 0.007 0.000 2.240 16 L HA -0.004 4.336 4.340 -0.001 0.000 0.211 16 L C 1.186 178.237 176.870 0.301 0.000 1.106 16 L CA 0.772 55.687 54.840 0.125 0.000 0.793 16 L CB -0.361 41.782 42.059 0.140 0.000 0.927 16 L HN 0.733 nan 8.230 nan 0.000 0.446 17 Y N -0.224 120.091 120.300 0.026 0.000 2.546 17 Y HA -0.043 4.507 4.550 -0.000 0.000 0.287 17 Y C 2.304 178.225 175.900 0.035 0.000 1.158 17 Y CA -0.152 57.966 58.100 0.031 0.000 1.307 17 Y CB -0.614 37.868 38.460 0.037 0.000 1.036 17 Y HN 0.152 nan 8.280 nan 0.000 0.532 18 K N 1.105 121.615 120.400 0.184 0.000 2.002 18 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 18 K C 2.279 178.929 176.600 0.082 0.000 1.048 18 K CA 1.599 57.955 56.287 0.115 0.000 0.930 18 K CB 0.002 32.549 32.500 0.079 0.000 0.714 18 K HN 0.124 nan 8.250 nan 0.000 0.438 19 K N 0.029 120.473 120.400 0.072 0.000 2.032 19 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 19 K C 1.871 178.494 176.600 0.037 0.000 1.048 19 K CA 1.517 57.832 56.287 0.047 0.000 0.927 19 K CB -0.222 32.302 32.500 0.041 0.000 0.712 19 K HN 0.242 nan 8.250 nan 0.000 0.441 20 A N 0.319 123.162 122.820 0.040 0.000 2.121 20 A HA 0.074 4.394 4.320 -0.001 0.000 0.218 20 A C 1.397 178.990 177.584 0.015 0.000 1.154 20 A CA 1.144 53.190 52.037 0.016 0.000 0.679 20 A CB -0.776 18.221 19.000 -0.006 0.000 0.795 20 A HN 0.612 nan 8.150 nan 0.000 0.458 21 G N -0.840 107.982 108.800 0.037 0.000 2.305 21 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.287 21 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.287 21 G C 0.422 175.340 174.900 0.030 0.000 1.036 21 G CA 0.619 45.743 45.100 0.040 0.000 0.887 21 G HN 0.596 nan 8.290 nan 0.000 0.505 22 L N 0.003 121.237 121.223 0.018 0.000 2.640 22 L HA 0.215 4.554 4.340 -0.001 0.000 0.230 22 L C 1.470 178.356 176.870 0.027 0.000 1.123 22 L CA -0.106 54.732 54.840 -0.004 0.000 0.900 22 L CB 0.154 42.178 42.059 -0.058 0.000 1.146 22 L HN 0.226 nan 8.230 nan 0.000 0.484 23 S N 0.763 116.517 115.700 0.090 0.000 2.566 23 S HA 0.070 4.540 4.470 -0.001 0.000 0.280 23 S C 0.509 175.200 174.600 0.152 0.000 1.343 23 S CA -0.078 58.221 58.200 0.165 0.000 1.036 23 S CB 0.573 63.914 63.200 0.235 0.000 0.866 23 S HN 0.170 nan 8.310 nan 0.000 0.526 24 K N 1.715 122.228 120.400 0.188 0.000 2.319 24 K HA 0.166 4.485 4.320 -0.001 0.000 0.265 24 K C -0.336 176.346 176.600 0.135 0.000 1.000 24 K CA 0.178 56.528 56.287 0.104 0.000 0.943 24 K CB 0.373 32.861 32.500 -0.021 0.000 0.950 24 K HN 0.451 nan 8.250 nan 0.000 0.485 25 K N 2.225 122.710 120.400 0.142 0.000 2.413 25 K HA 0.342 4.661 4.320 -0.001 0.000 0.257 25 K C -0.912 175.848 176.600 0.267 0.000 0.946 25 K CA -0.632 55.809 56.287 0.256 0.000 0.823 25 K CB 1.136 33.834 32.500 0.330 0.000 1.109 25 K HN 0.271 nan 8.250 nan 0.000 0.427 26 I N 2.877 123.549 120.570 0.170 0.000 2.312 26 I HA 0.232 4.402 4.170 -0.001 0.000 0.290 26 I C 0.208 176.297 176.117 -0.048 0.000 1.008 26 I CA -0.190 61.127 61.300 0.028 0.000 1.226 26 I CB 1.472 39.440 38.000 -0.053 0.000 1.371 26 I HN 0.619 nan 8.210 nan 0.000 0.468 27 A N 6.224 128.832 122.820 -0.352 0.000 2.371 27 A HA 0.748 5.067 4.320 -0.001 0.000 0.257 27 A C -0.349 177.011 177.584 -0.373 0.000 1.089 27 A CA -0.324 51.276 52.037 -0.729 0.000 0.794 27 A CB 0.543 18.729 19.000 -1.357 0.000 1.029 27 A HN 0.482 nan 8.150 nan 0.000 0.488 28 V N 3.336 123.066 119.914 -0.307 0.000 2.524 28 V HA 0.268 4.388 4.120 -0.001 0.000 0.297 28 V C -0.446 175.508 176.094 -0.233 0.000 1.035 28 V CA -0.258 61.936 62.300 -0.177 0.000 0.867 28 V CB 1.353 33.144 31.823 -0.054 0.000 1.004 28 V HN 0.745 nan 8.190 nan 0.000 0.426 29 L N 6.278 127.393 121.223 -0.181 0.000 2.283 29 L HA 0.586 4.926 4.340 -0.001 0.000 0.287 29 L C -0.450 176.309 176.870 -0.185 0.000 1.073 29 L CA -0.014 54.744 54.840 -0.136 0.000 0.822 29 L CB 0.975 43.020 42.059 -0.023 0.000 1.186 29 L HN 0.493 nan 8.230 nan 0.000 0.436 30 I N 2.713 123.136 120.570 -0.246 0.000 2.692 30 I HA 0.494 4.664 4.170 -0.001 0.000 0.293 30 I C -0.863 175.102 176.117 -0.252 0.000 1.200 30 I CA 0.222 61.337 61.300 -0.309 0.000 1.036 30 I CB 2.469 40.129 38.000 -0.567 0.000 1.258 30 I HN 0.565 nan 8.210 nan 0.000 0.421 31 T N 4.482 118.957 114.554 -0.132 0.000 2.669 31 T HA 0.397 4.747 4.350 -0.001 0.000 0.283 31 T C -1.100 173.700 174.700 0.167 0.000 1.019 31 T CA -0.499 61.586 62.100 -0.026 0.000 1.039 31 T CB 1.183 70.022 68.868 -0.048 0.000 1.374 31 T HN 0.588 nan 8.240 nan 0.000 0.523 32 D N 1.894 122.397 120.400 0.172 0.000 2.472 32 D HA 0.117 4.757 4.640 -0.001 0.000 0.237 32 D C 0.409 176.852 176.300 0.238 0.000 1.141 32 D CA 0.997 55.119 54.000 0.203 0.000 0.875 32 D CB 0.370 41.243 40.800 0.121 0.000 1.192 32 D HN 0.725 nan 8.370 nan 0.000 0.450 33 E N -0.673 119.563 120.200 0.060 0.000 3.181 33 E HA -0.230 4.120 4.350 -0.001 0.000 0.293 33 E C -0.071 176.438 176.600 -0.153 0.000 0.936 33 E CA -0.010 56.357 56.400 -0.054 0.000 0.975 33 E CB -1.936 27.835 29.700 0.119 0.000 1.496 33 E HN 0.487 nan 8.360 nan 0.000 0.429 34 F N 0.587 120.488 119.950 -0.082 0.000 2.444 34 F HA 0.428 4.955 4.527 0.000 0.000 0.331 34 F C 0.812 176.547 175.800 -0.108 0.000 1.167 34 F CA -1.069 56.860 58.000 -0.119 0.000 1.262 34 F CB 0.513 39.441 39.000 -0.119 0.000 1.196 34 F HN -0.197 nan 8.300 nan 0.000 0.583 35 E N 2.010 122.208 120.200 -0.003 0.000 2.159 35 E HA 0.072 4.421 4.350 -0.001 0.000 0.272 35 E C 0.255 176.890 176.600 0.058 0.000 1.138 35 E CA 0.049 56.404 56.400 -0.076 0.000 0.915 35 E CB 0.071 29.745 29.700 -0.043 0.000 1.028 35 E HN 0.682 nan 8.360 nan 0.000 0.423 36 D N 2.305 122.619 120.400 -0.144 0.000 2.355 36 D HA -0.351 4.288 4.640 -0.001 0.000 0.192 36 D C 1.514 177.929 176.300 0.191 0.000 1.014 36 D CA 2.727 56.742 54.000 0.025 0.000 0.862 36 D CB -0.356 40.411 40.800 -0.055 0.000 0.986 36 D HN 0.608 nan 8.370 nan 0.000 0.456 37 S N -0.274 115.471 115.700 0.076 0.000 2.474 37 S HA -0.119 4.351 4.470 -0.001 0.000 0.235 37 S C 1.618 176.225 174.600 0.011 0.000 0.997 37 S CA 0.774 58.997 58.200 0.038 0.000 0.949 37 S CB -0.267 62.941 63.200 0.014 0.000 0.766 37 S HN 0.265 nan 8.310 nan 0.000 0.517 38 E N -0.404 119.827 120.200 0.051 0.000 2.478 38 E HA 0.057 4.407 4.350 -0.001 0.000 0.198 38 E C 1.135 177.770 176.600 0.058 0.000 1.046 38 E CA 0.679 57.083 56.400 0.007 0.000 0.870 38 E CB -0.065 29.633 29.700 -0.002 0.000 0.818 38 E HN 0.756 nan 8.360 nan 0.000 0.527 39 F N -0.345 119.570 119.950 -0.058 0.000 2.532 39 F HA -0.016 4.511 4.527 -0.001 0.000 0.278 39 F C 2.427 178.068 175.800 -0.264 0.000 0.975 39 F CA 1.316 59.198 58.000 -0.197 0.000 1.292 39 F CB -0.536 38.215 39.000 -0.415 0.000 1.112 39 F HN -0.069 nan 8.300 nan 0.000 0.703 40 T N -1.985 112.293 114.554 -0.459 0.000 2.759 40 T HA -0.190 4.160 4.350 -0.001 0.000 0.269 40 T C 2.251 176.736 174.700 -0.357 0.000 1.042 40 T CA 1.725 63.428 62.100 -0.662 0.000 1.140 40 T CB -1.055 67.547 68.868 -0.442 0.000 0.864 40 T HN 0.289 nan 8.240 nan 0.000 0.455 41 S N 2.386 117.951 115.700 -0.226 0.000 2.345 41 S HA 0.046 4.515 4.470 -0.001 0.000 0.220 41 S C -0.580 173.838 174.600 -0.304 0.000 1.031 41 S CA 0.864 58.963 58.200 -0.169 0.000 0.996 41 S CB -1.169 61.975 63.200 -0.094 0.000 0.882 41 S HN 0.408 nan 8.310 nan 0.000 0.445 42 P HA 0.058 nan 4.420 nan 0.000 0.216 42 P C 1.535 178.184 177.300 -1.086 0.000 1.153 42 P CA 1.568 64.220 63.100 -0.746 0.000 0.848 42 P CB -0.254 31.176 31.700 -0.450 0.000 0.787 43 A N 0.022 122.384 122.820 -0.762 0.000 1.883 43 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 43 A C 2.000 179.412 177.584 -0.286 0.000 1.186 43 A CA 2.322 54.038 52.037 -0.536 0.000 0.624 43 A CB -1.597 16.857 19.000 -0.910 0.000 0.822 43 A HN 0.096 nan 8.150 nan 0.000 0.444 44 D N -0.423 119.831 120.400 -0.244 0.000 2.144 44 D HA -0.103 4.536 4.640 -0.001 0.000 0.199 44 D C 2.002 178.230 176.300 -0.120 0.000 0.984 44 D CA 1.135 55.061 54.000 -0.123 0.000 0.834 44 D CB -0.208 40.575 40.800 -0.028 0.000 0.955 44 D HN 0.433 nan 8.370 nan 0.000 0.465 45 E N -0.112 119.964 120.200 -0.207 0.000 2.072 45 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 45 E C 2.315 178.935 176.600 0.033 0.000 0.985 45 E CA 0.449 56.769 56.400 -0.133 0.000 0.801 45 E CB -0.407 29.165 29.700 -0.215 0.000 0.750 45 E HN 0.463 nan 8.360 nan 0.000 0.452 46 F N 0.788 120.739 119.950 0.003 0.000 2.134 46 F HA -0.147 4.381 4.527 0.002 0.000 0.299 46 F C 2.841 178.663 175.800 0.036 0.000 1.097 46 F CA 0.577 58.636 58.000 0.097 0.000 1.264 46 F CB -0.160 38.924 39.000 0.139 0.000 1.001 46 F HN -0.015 nan 8.300 nan 0.000 0.479 47 R N 1.257 121.864 120.500 0.179 0.000 2.073 47 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 47 R C 2.061 178.363 176.300 0.003 0.000 1.134 47 R CA 1.493 57.638 56.100 0.075 0.000 0.952 47 R CB -0.179 30.112 30.300 -0.014 0.000 0.850 47 R HN 0.189 nan 8.270 nan 0.000 0.433 48 K N -0.457 119.932 120.400 -0.017 0.000 2.209 48 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 48 K C 1.668 178.219 176.600 -0.081 0.000 1.048 48 K CA 1.177 57.436 56.287 -0.046 0.000 0.940 48 K CB 0.029 32.508 32.500 -0.036 0.000 0.729 48 K HN 0.213 nan 8.250 nan 0.000 0.451 49 A N 0.203 122.964 122.820 -0.097 0.000 2.251 49 A HA 0.195 4.515 4.320 -0.001 0.000 0.209 49 A C 1.331 178.693 177.584 -0.369 0.000 1.187 49 A CA 0.791 52.693 52.037 -0.224 0.000 0.823 49 A CB -0.105 18.745 19.000 -0.251 0.000 0.846 49 A HN 0.388 nan 8.150 nan 0.000 0.486 50 G N -1.194 107.468 108.800 -0.230 0.000 2.141 50 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.231 50 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.231 50 G C -0.088 174.840 174.900 0.047 0.000 0.984 50 G CA 0.313 45.344 45.100 -0.115 0.000 0.660 50 G HN 0.793 nan 8.290 nan 0.000 0.525 51 H N 0.030 119.195 119.070 0.158 0.000 2.472 51 H HA 0.621 5.176 4.556 -0.001 0.000 0.335 51 H C 0.190 175.628 175.328 0.183 0.000 1.136 51 H CA -0.505 55.636 56.048 0.154 0.000 1.264 51 H CB 1.561 31.378 29.762 0.092 0.000 1.486 51 H HN 0.301 nan 8.280 nan 0.000 0.517 52 E N 1.524 121.921 120.200 0.328 0.000 2.283 52 E HA 0.378 4.727 4.350 -0.001 0.000 0.267 52 E C -1.137 175.662 176.600 0.332 0.000 1.045 52 E CA -0.764 55.828 56.400 0.321 0.000 0.884 52 E CB 1.209 31.092 29.700 0.305 0.000 1.106 52 E HN 0.237 nan 8.360 nan 0.000 0.408 53 V N 4.137 124.278 119.914 0.378 0.000 2.487 53 V HA 0.346 4.465 4.120 -0.001 0.000 0.298 53 V C -0.802 175.534 176.094 0.404 0.000 1.028 53 V CA -0.727 61.780 62.300 0.345 0.000 0.860 53 V CB 1.422 33.440 31.823 0.325 0.000 0.991 53 V HN 0.499 nan 8.190 nan 0.000 0.427 54 I N 4.028 124.762 120.570 0.274 0.000 2.382 54 I HA 0.382 4.551 4.170 -0.001 0.000 0.285 54 I C 0.622 176.749 176.117 0.017 0.000 1.007 54 I CA -0.138 61.324 61.300 0.269 0.000 1.142 54 I CB 1.993 40.213 38.000 0.366 0.000 1.289 54 I HN 0.724 nan 8.210 nan 0.000 0.453 55 T N 4.938 119.465 114.554 -0.044 0.000 2.832 55 T HA 0.753 5.103 4.350 -0.001 0.000 0.296 55 T C -0.101 174.522 174.700 -0.128 0.000 0.968 55 T CA -0.363 61.602 62.100 -0.224 0.000 1.107 55 T CB 0.649 69.263 68.868 -0.422 0.000 0.916 55 T HN 0.312 nan 8.240 nan 0.000 0.517 56 I N 2.066 122.529 120.570 -0.179 0.000 2.498 56 I HA 0.563 4.733 4.170 -0.001 0.000 0.290 56 I C 0.326 176.432 176.117 -0.018 0.000 1.032 56 I CA -0.699 60.528 61.300 -0.121 0.000 1.073 56 I CB 2.046 39.886 38.000 -0.266 0.000 1.251 56 I HN 0.772 nan 8.210 nan 0.000 0.426 57 E N 3.914 124.153 120.200 0.065 0.000 2.429 57 E HA 0.383 4.733 4.350 -0.001 0.000 0.141 57 E C -0.189 176.572 176.600 0.267 0.000 1.003 57 E CA -0.380 56.125 56.400 0.176 0.000 0.817 57 E CB 1.375 31.082 29.700 0.011 0.000 2.152 57 E HN 0.457 nan 8.360 nan 0.000 0.442 58 K N -0.155 120.357 120.400 0.187 0.000 2.348 58 K HA 0.157 4.477 4.320 -0.001 0.000 0.194 58 K C 0.474 177.112 176.600 0.063 0.000 1.052 58 K CA 0.180 56.555 56.287 0.146 0.000 1.004 58 K CB 0.803 33.390 32.500 0.144 0.000 0.873 58 K HN 0.165 nan 8.250 nan 0.000 0.523 59 Q N 0.947 120.773 119.800 0.045 0.000 2.294 59 Q HA 0.412 4.751 4.340 -0.001 0.000 0.264 59 Q C -1.562 174.453 176.000 0.025 0.000 0.992 59 Q CA -0.520 55.299 55.803 0.028 0.000 0.747 59 Q CB 1.841 30.591 28.738 0.020 0.000 1.262 59 Q HN 0.148 nan 8.270 nan 0.000 0.452 60 A N 2.077 124.914 122.820 0.028 0.000 2.498 60 A HA 0.504 4.824 4.320 -0.001 0.000 0.239 60 A C 1.227 178.830 177.584 0.032 0.000 1.068 60 A CA 1.037 53.095 52.037 0.035 0.000 0.766 60 A CB -0.232 18.792 19.000 0.040 0.000 1.003 60 A HN 1.477 nan 8.150 nan 0.000 0.497 61 G N 0.806 109.630 108.800 0.040 0.000 2.225 61 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 61 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 61 G C 0.493 175.407 174.900 0.024 0.000 0.988 61 G CA 0.740 45.861 45.100 0.033 0.000 0.625 61 G HN 1.074 nan 8.290 nan 0.000 0.527 62 K N 0.985 121.397 120.400 0.019 0.000 2.258 62 K HA 0.476 4.796 4.320 -0.001 0.000 0.264 62 K C -0.484 176.122 176.600 0.010 0.000 1.007 62 K CA 0.459 56.753 56.287 0.011 0.000 0.941 62 K CB 0.310 32.814 32.500 0.005 0.000 0.966 62 K HN 0.052 nan 8.250 nan 0.000 0.480 63 T N 3.015 117.577 114.554 0.013 0.000 2.770 63 T HA 0.313 4.663 4.350 -0.001 0.000 0.283 63 T C -0.908 173.810 174.700 0.030 0.000 0.988 63 T CA -0.804 61.309 62.100 0.021 0.000 0.957 63 T CB 1.003 69.889 68.868 0.030 0.000 0.930 63 T HN 0.458 nan 8.240 nan 0.000 0.443 64 V N 1.708 121.644 119.914 0.038 0.000 2.547 64 V HA 0.698 4.817 4.120 -0.001 0.000 0.299 64 V C -0.437 175.772 176.094 0.192 0.000 1.040 64 V CA -1.087 61.267 62.300 0.090 0.000 0.913 64 V CB 1.434 33.297 31.823 0.067 0.000 0.992 64 V HN 0.684 nan 8.190 nan 0.000 0.449 65 K N 2.768 123.257 120.400 0.147 0.000 2.207 65 K HA 0.651 4.971 4.320 -0.001 0.000 0.255 65 K C 0.398 176.861 176.600 -0.228 0.000 0.941 65 K CA -0.372 55.953 56.287 0.062 0.000 0.825 65 K CB 2.158 34.673 32.500 0.025 0.000 1.119 65 K HN 1.079 nan 8.250 nan 0.000 0.430 66 G N 1.204 109.670 108.800 -0.557 0.000 2.544 66 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.242 66 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.242 66 G C 0.749 175.332 174.900 -0.528 0.000 1.247 66 G CA -0.151 44.256 45.100 -1.155 0.000 0.840 66 G HN 0.772 nan 8.290 nan 0.000 0.578 67 K N 0.736 120.838 120.400 -0.497 0.000 2.127 67 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 67 K C 1.914 178.421 176.600 -0.154 0.000 1.047 67 K CA 1.622 57.766 56.287 -0.239 0.000 0.927 67 K CB -0.106 32.255 32.500 -0.233 0.000 0.716 67 K HN 0.482 nan 8.250 nan 0.000 0.450 68 K N -1.060 119.243 120.400 -0.162 0.000 2.444 68 K HA 0.049 4.369 4.320 -0.001 0.000 0.193 68 K C 0.844 177.419 176.600 -0.040 0.000 1.024 68 K CA 0.507 56.747 56.287 -0.079 0.000 1.077 68 K CB 0.418 32.884 32.500 -0.057 0.000 0.833 68 K HN 0.495 nan 8.250 nan 0.000 0.517 69 G N 1.896 110.658 108.800 -0.064 0.000 2.175 69 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.265 69 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.265 69 G C 0.599 175.559 174.900 0.100 0.000 0.979 69 G CA 0.850 45.953 45.100 0.005 0.000 0.663 69 G HN 0.485 nan 8.290 nan 0.000 0.533 70 E N -0.191 120.063 120.200 0.091 0.000 2.170 70 E HA 0.389 4.739 4.350 -0.001 0.000 0.191 70 E C 1.358 178.079 176.600 0.201 0.000 0.981 70 E CA 0.857 57.377 56.400 0.200 0.000 0.830 70 E CB 0.204 29.986 29.700 0.138 0.000 0.775 70 E HN 0.824 nan 8.360 nan 0.000 0.470 71 A N 0.737 123.629 122.820 0.120 0.000 2.386 71 A HA 0.595 4.915 4.320 -0.001 0.000 0.311 71 A C -0.751 176.948 177.584 0.191 0.000 1.068 71 A CA -0.572 51.554 52.037 0.147 0.000 0.743 71 A CB 1.900 20.987 19.000 0.145 0.000 1.258 71 A HN -0.031 nan 8.150 nan 0.000 0.429 72 S N 0.272 116.094 115.700 0.203 0.000 2.532 72 S HA 0.680 5.150 4.470 -0.001 0.000 0.299 72 S C -0.497 174.199 174.600 0.160 0.000 1.105 72 S CA -0.471 57.846 58.200 0.196 0.000 1.018 72 S CB 1.511 64.814 63.200 0.172 0.000 1.021 72 S HN 1.694 nan 8.310 nan 0.000 0.483 73 V N 0.768 120.737 119.914 0.092 0.000 2.735 73 V HA 0.755 4.875 4.120 -0.001 0.000 0.310 73 V C -0.199 175.888 176.094 -0.011 0.000 1.061 73 V CA -0.606 61.695 62.300 0.002 0.000 0.913 73 V CB 1.586 33.195 31.823 -0.356 0.000 1.005 73 V HN 0.669 nan 8.190 nan 0.000 0.428 74 T N 5.503 120.109 114.554 0.087 0.000 2.869 74 T HA 0.574 4.924 4.350 -0.001 0.000 0.295 74 T C 0.111 174.858 174.700 0.078 0.000 0.987 74 T CA 0.081 62.230 62.100 0.083 0.000 1.109 74 T CB 0.684 69.617 68.868 0.108 0.000 0.932 74 T HN 0.631 nan 8.240 nan 0.000 0.518 75 I N 3.177 123.762 120.570 0.025 0.000 2.371 75 I HA 0.129 4.299 4.170 -0.001 0.000 0.290 75 I C 0.996 177.165 176.117 0.087 0.000 1.028 75 I CA -0.367 60.936 61.300 0.004 0.000 1.345 75 I CB 1.007 38.995 38.000 -0.020 0.000 1.407 75 I HN 0.670 nan 8.210 nan 0.000 0.501 76 D N 5.065 125.547 120.400 0.137 0.000 2.162 76 D HA 0.038 4.678 4.640 -0.001 0.000 0.205 76 D C 0.430 176.802 176.300 0.120 0.000 0.964 76 D CA 1.317 55.432 54.000 0.192 0.000 0.847 76 D CB 0.418 41.409 40.800 0.318 0.000 0.988 76 D HN 0.371 nan 8.370 nan 0.000 0.480 77 K N -0.016 120.435 120.400 0.086 0.000 2.512 77 K HA 0.334 4.653 4.320 -0.001 0.000 0.263 77 K C -0.679 175.938 176.600 0.028 0.000 0.966 77 K CA -0.625 55.702 56.287 0.066 0.000 0.851 77 K CB 2.468 35.028 32.500 0.100 0.000 1.395 77 K HN -0.137 nan 8.250 nan 0.000 0.440 78 S N 0.770 116.482 115.700 0.020 0.000 2.562 78 S HA 0.237 4.707 4.470 -0.001 0.000 0.275 78 S C 1.287 175.855 174.600 -0.054 0.000 1.281 78 S CA -0.660 57.540 58.200 -0.001 0.000 1.045 78 S CB 0.376 63.580 63.200 0.005 0.000 0.962 78 S HN 0.669 nan 8.310 nan 0.000 0.503 79 I N 2.530 123.014 120.570 -0.144 0.000 2.700 79 I HA -0.128 4.042 4.170 -0.001 0.000 0.261 79 I C 0.854 176.866 176.117 -0.175 0.000 1.219 79 I CA 1.412 62.523 61.300 -0.315 0.000 1.463 79 I CB -0.075 37.449 38.000 -0.794 0.000 1.092 79 I HN 0.677 nan 8.210 nan 0.000 0.452 80 D N 0.980 121.320 120.400 -0.101 0.000 2.269 80 D HA -0.164 4.475 4.640 -0.001 0.000 0.208 80 D C 1.440 177.738 176.300 -0.002 0.000 0.963 80 D CA 1.097 55.070 54.000 -0.045 0.000 0.864 80 D CB 0.002 40.786 40.800 -0.028 0.000 0.936 80 D HN 0.708 nan 8.370 nan 0.000 0.505 81 E N 0.403 120.609 120.200 0.011 0.000 2.499 81 E HA 0.164 4.514 4.350 -0.001 0.000 0.199 81 E C 0.271 176.915 176.600 0.073 0.000 1.016 81 E CA -0.219 56.203 56.400 0.037 0.000 0.933 81 E CB 0.349 30.068 29.700 0.032 0.000 1.050 81 E HN 0.041 nan 8.360 nan 0.000 0.462 82 V N -2.666 117.317 119.914 0.115 0.000 3.102 82 V HA 0.737 4.857 4.120 -0.001 0.000 0.312 82 V C -0.527 175.751 176.094 0.307 0.000 1.135 82 V CA -0.610 61.825 62.300 0.226 0.000 1.022 82 V CB 1.743 33.799 31.823 0.389 0.000 1.056 82 V HN 0.080 nan 8.190 nan 0.000 0.436 83 T N 0.504 115.267 114.554 0.350 0.000 2.900 83 T HA 0.642 4.992 4.350 -0.001 0.000 0.295 83 T C -2.413 172.515 174.700 0.381 0.000 1.044 83 T CA -1.592 60.687 62.100 0.297 0.000 0.995 83 T CB 2.180 71.105 68.868 0.096 0.000 1.072 83 T HN 0.603 nan 8.240 nan 0.000 0.473 84 P HA 0.052 nan 4.420 nan 0.000 0.220 84 P C 1.311 178.707 177.300 0.162 0.000 1.148 84 P CA 1.038 64.186 63.100 0.079 0.000 0.803 84 P CB 0.014 31.561 31.700 -0.256 0.000 0.782 85 A N 1.137 123.963 122.820 0.010 0.000 1.940 85 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 85 A C 2.105 179.641 177.584 -0.079 0.000 1.176 85 A CA 1.916 53.919 52.037 -0.058 0.000 0.631 85 A CB -1.277 17.684 19.000 -0.065 0.000 0.814 85 A HN 0.415 nan 8.150 nan 0.000 0.446 86 E N -1.646 118.448 120.200 -0.175 0.000 2.482 86 E HA 0.058 4.408 4.350 -0.001 0.000 0.196 86 E C -0.341 175.975 176.600 -0.474 0.000 1.047 86 E CA -0.115 56.062 56.400 -0.372 0.000 0.869 86 E CB -0.226 29.156 29.700 -0.530 0.000 0.836 86 E HN 0.561 nan 8.360 nan 0.000 0.520 87 F N 0.816 120.876 119.950 0.184 0.000 2.470 87 F HA 0.295 4.822 4.527 0.000 0.000 0.329 87 F C 1.137 177.068 175.800 0.218 0.000 1.072 87 F CA -1.054 57.083 58.000 0.228 0.000 0.989 87 F CB 1.468 40.657 39.000 0.316 0.000 1.193 87 F HN -0.221 nan 8.300 nan 0.000 0.481 88 D N 0.693 121.303 120.400 0.350 0.000 2.301 88 D HA 0.273 4.913 4.640 -0.001 0.000 0.206 88 D C 0.303 176.749 176.300 0.245 0.000 0.979 88 D CA 0.686 54.797 54.000 0.186 0.000 0.874 88 D CB 0.707 41.543 40.800 0.061 0.000 0.968 88 D HN 0.455 nan 8.370 nan 0.000 0.510 89 A N 0.281 123.275 122.820 0.291 0.000 2.599 89 A HA 0.592 4.911 4.320 -0.001 0.000 0.290 89 A C -2.128 175.257 177.584 -0.331 0.000 1.101 89 A CA -0.594 51.474 52.037 0.051 0.000 0.674 89 A CB 1.633 20.496 19.000 -0.229 0.000 1.277 89 A HN 0.044 nan 8.150 nan 0.000 0.419 90 L N 0.424 121.248 121.223 -0.665 0.000 2.410 90 L HA 0.837 5.176 4.340 -0.001 0.000 0.270 90 L C -1.698 174.933 176.870 -0.399 0.000 0.983 90 L CA -0.566 53.856 54.840 -0.697 0.000 0.822 90 L CB 1.734 43.154 42.059 -1.064 0.000 1.285 90 L HN 0.842 nan 8.230 nan 0.000 0.409 91 L N 5.762 126.919 121.223 -0.110 0.000 2.322 91 L HA 0.676 5.016 4.340 -0.001 0.000 0.281 91 L C -1.580 175.358 176.870 0.114 0.000 1.014 91 L CA -0.188 54.763 54.840 0.185 0.000 0.815 91 L CB 1.507 43.806 42.059 0.400 0.000 1.247 91 L HN 0.642 nan 8.230 nan 0.000 0.421 92 L N 7.722 129.053 121.223 0.180 0.000 2.417 92 L HA 0.496 4.836 4.340 -0.001 0.000 0.259 92 L C -2.239 174.700 176.870 0.115 0.000 1.023 92 L CA -1.578 53.326 54.840 0.106 0.000 0.901 92 L CB 1.407 43.523 42.059 0.094 0.000 1.227 92 L HN 0.496 nan 8.230 nan 0.000 0.454 93 P HA 0.145 nan 4.420 nan 0.000 0.274 93 P C 0.087 177.416 177.300 0.048 0.000 1.246 93 P CA -0.044 63.096 63.100 0.067 0.000 0.795 93 P CB 1.688 33.443 31.700 0.091 0.000 1.006 94 G N -0.356 108.465 108.800 0.035 0.000 2.975 94 G HA2 0.522 4.481 3.960 -0.001 0.000 0.159 94 G HA3 0.522 4.481 3.960 -0.001 0.000 0.159 94 G C 0.440 175.314 174.900 -0.043 0.000 1.525 94 G CA 0.038 45.158 45.100 0.035 0.000 1.075 94 G HN 0.823 nan 8.290 nan 0.000 0.574 95 G N -1.302 107.400 108.800 -0.163 0.000 2.525 95 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 95 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 95 G C 0.556 175.070 174.900 -0.643 0.000 1.238 95 G CA 0.470 45.317 45.100 -0.422 0.000 0.926 95 G HN 0.828 nan 8.290 nan 0.000 0.574 96 H N 0.437 119.267 119.070 -0.400 0.000 2.529 96 H HA 0.317 4.873 4.556 -0.000 0.000 0.277 96 H C 2.563 177.516 175.328 -0.625 0.000 1.004 96 H CA 1.169 56.868 56.048 -0.582 0.000 1.167 96 H CB 0.392 29.758 29.762 -0.659 0.000 1.445 96 H HN 0.441 nan 8.280 nan 0.000 0.554 97 S N 1.532 117.097 115.700 -0.224 0.000 2.359 97 S HA -0.070 4.399 4.470 -0.001 0.000 0.224 97 S C -0.571 173.952 174.600 -0.128 0.000 1.035 97 S CA 0.880 59.015 58.200 -0.107 0.000 1.018 97 S CB -0.527 62.683 63.200 0.016 0.000 0.876 97 S HN 0.254 nan 8.310 nan 0.000 0.448 98 P HA -0.059 nan 4.420 nan 0.000 0.216 98 P C 0.921 178.187 177.300 -0.056 0.000 1.150 98 P CA 1.442 64.510 63.100 -0.054 0.000 0.837 98 P CB -0.153 31.554 31.700 0.011 0.000 0.786 99 D N -1.428 118.902 120.400 -0.116 0.000 2.117 99 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 99 D C 1.741 178.047 176.300 0.011 0.000 0.987 99 D CA 1.387 55.335 54.000 -0.086 0.000 0.829 99 D CB -0.677 40.012 40.800 -0.185 0.000 0.961 99 D HN 0.249 nan 8.370 nan 0.000 0.460 100 Y N -0.292 119.974 120.300 -0.056 0.000 2.242 100 Y HA -0.046 4.503 4.550 -0.000 0.000 0.291 100 Y C 2.263 178.077 175.900 -0.144 0.000 1.137 100 Y CA 0.148 58.194 58.100 -0.089 0.000 1.181 100 Y CB 0.105 38.506 38.460 -0.098 0.000 0.989 100 Y HN 0.025 nan 8.280 nan 0.000 0.527 101 L N 0.143 121.332 121.223 -0.056 0.000 2.209 101 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 101 L C 2.326 179.160 176.870 -0.059 0.000 1.094 101 L CA 0.625 55.303 54.840 -0.269 0.000 0.790 101 L CB -0.359 41.392 42.059 -0.513 0.000 0.932 101 L HN 0.217 nan 8.230 nan 0.000 0.447 102 R N 0.598 121.105 120.500 0.012 0.000 2.357 102 R HA -0.017 4.323 4.340 -0.001 0.000 0.202 102 R C 1.530 177.880 176.300 0.084 0.000 1.047 102 R CA 1.028 57.170 56.100 0.069 0.000 1.034 102 R CB -0.536 29.800 30.300 0.059 0.000 0.875 102 R HN 0.224 nan 8.270 nan 0.000 0.473 103 G N 0.358 109.205 108.800 0.078 0.000 3.189 103 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.225 103 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.225 103 G C -0.619 174.340 174.900 0.098 0.000 1.159 103 G CA -0.232 44.916 45.100 0.079 0.000 0.763 103 G HN 0.260 nan 8.290 nan 0.000 0.549 104 D N 0.587 121.075 120.400 0.148 0.000 2.440 104 D HA 0.067 4.706 4.640 -0.001 0.000 0.239 104 D C 1.350 177.781 176.300 0.219 0.000 1.084 104 D CA -0.640 53.484 54.000 0.207 0.000 0.843 104 D CB 0.826 41.832 40.800 0.342 0.000 1.097 104 D HN 0.174 nan 8.370 nan 0.000 0.531 105 N N 3.730 122.512 118.700 0.135 0.000 2.192 105 N HA -0.256 4.484 4.740 -0.001 0.000 0.188 105 N C 1.306 176.873 175.510 0.093 0.000 1.013 105 N CA 1.132 54.246 53.050 0.105 0.000 0.863 105 N CB -0.004 38.524 38.487 0.069 0.000 0.990 105 N HN 0.286 nan 8.380 nan 0.000 0.430 106 R N -0.681 119.851 120.500 0.053 0.000 2.081 106 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 106 R C 1.598 177.825 176.300 -0.122 0.000 1.131 106 R CA 1.770 57.820 56.100 -0.084 0.000 0.960 106 R CB -0.509 29.641 30.300 -0.250 0.000 0.856 106 R HN 0.309 nan 8.270 nan 0.000 0.436 107 F N -0.096 119.892 119.950 0.065 0.000 2.259 107 F HA -0.117 4.411 4.527 0.000 0.000 0.298 107 F C 2.332 178.209 175.800 0.128 0.000 1.088 107 F CA 0.689 58.729 58.000 0.067 0.000 1.358 107 F CB -0.394 38.612 39.000 0.009 0.000 1.040 107 F HN -0.219 nan 8.300 nan 0.000 0.505 108 V N -0.796 119.276 119.914 0.264 0.000 2.358 108 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 108 V C 2.262 178.453 176.094 0.161 0.000 1.047 108 V CA 2.326 64.740 62.300 0.189 0.000 1.035 108 V CB -1.057 30.850 31.823 0.141 0.000 0.658 108 V HN 0.339 nan 8.190 nan 0.000 0.452 109 T N -0.113 114.525 114.554 0.140 0.000 2.821 109 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 109 T C 1.656 176.437 174.700 0.136 0.000 1.046 109 T CA 1.774 63.939 62.100 0.109 0.000 1.139 109 T CB -0.362 68.553 68.868 0.079 0.000 0.871 109 T HN 0.455 nan 8.240 nan 0.000 0.454 110 F N 1.915 121.884 119.950 0.031 0.000 2.102 110 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 110 F C 2.493 178.358 175.800 0.109 0.000 1.105 110 F CA 1.434 59.465 58.000 0.052 0.000 1.239 110 F CB -0.639 38.353 39.000 -0.015 0.000 0.991 110 F HN 0.060 nan 8.300 nan 0.000 0.474 111 T N 0.691 115.440 114.554 0.325 0.000 2.708 111 T HA -0.232 4.117 4.350 -0.001 0.000 0.266 111 T C 2.078 176.859 174.700 0.135 0.000 1.037 111 T CA 1.632 63.868 62.100 0.227 0.000 1.146 111 T CB -0.395 68.596 68.868 0.205 0.000 0.865 111 T HN 0.267 nan 8.240 nan 0.000 0.435 112 R N 0.988 121.550 120.500 0.103 0.000 2.070 112 R HA -0.151 4.188 4.340 -0.001 0.000 0.233 112 R C 1.895 178.208 176.300 0.021 0.000 1.137 112 R CA 2.052 58.188 56.100 0.061 0.000 0.945 112 R CB -0.339 29.993 30.300 0.054 0.000 0.845 112 R HN 0.249 nan 8.270 nan 0.000 0.430 113 D N -0.209 120.184 120.400 -0.011 0.000 2.144 113 D HA -0.171 4.469 4.640 -0.001 0.000 0.199 113 D C 1.579 177.809 176.300 -0.116 0.000 0.984 113 D CA 1.030 54.988 54.000 -0.070 0.000 0.834 113 D CB -0.314 40.428 40.800 -0.096 0.000 0.955 113 D HN 0.203 nan 8.370 nan 0.000 0.465 114 F N 0.979 120.779 119.950 -0.250 0.000 2.102 114 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 114 F C 2.277 177.994 175.800 -0.137 0.000 1.105 114 F CA 0.938 58.790 58.000 -0.247 0.000 1.239 114 F CB -0.169 38.646 39.000 -0.309 0.000 0.991 114 F HN -0.211 nan 8.300 nan 0.000 0.474 115 V N 0.582 120.549 119.914 0.089 0.000 2.295 115 V HA -0.333 3.787 4.120 -0.001 0.000 0.246 115 V C 1.937 178.000 176.094 -0.052 0.000 1.049 115 V CA 2.107 64.430 62.300 0.038 0.000 1.024 115 V CB -0.792 31.070 31.823 0.064 0.000 0.648 115 V HN 0.353 nan 8.190 nan 0.000 0.447 116 N N 0.608 119.272 118.700 -0.060 0.000 2.520 116 N HA -0.096 4.644 4.740 -0.001 0.000 0.185 116 N C 1.963 177.400 175.510 -0.121 0.000 1.068 116 N CA 1.416 54.423 53.050 -0.072 0.000 0.911 116 N CB -0.191 38.264 38.487 -0.053 0.000 0.961 116 N HN 0.683 nan 8.380 nan 0.000 0.446 117 S N -1.171 114.407 115.700 -0.204 0.000 2.496 117 S HA 0.154 4.623 4.470 -0.001 0.000 0.224 117 S C 1.578 176.039 174.600 -0.231 0.000 0.996 117 S CA 0.791 58.835 58.200 -0.259 0.000 0.927 117 S CB 0.110 63.049 63.200 -0.436 0.000 0.774 117 S HN 0.368 nan 8.310 nan 0.000 0.524 118 G N 1.015 109.697 108.800 -0.196 0.000 2.199 118 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 118 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 118 G C 0.021 174.830 174.900 -0.152 0.000 0.982 118 G CA 0.195 45.212 45.100 -0.138 0.000 0.632 118 G HN 0.609 nan 8.290 nan 0.000 0.529 119 K N 1.317 121.554 120.400 -0.272 0.000 2.319 119 K HA 0.396 4.716 4.320 -0.001 0.000 0.265 119 K C -2.343 174.218 176.600 -0.065 0.000 1.000 119 K CA -1.465 54.680 56.287 -0.236 0.000 0.943 119 K CB 0.454 32.633 32.500 -0.535 0.000 0.950 119 K HN 0.063 nan 8.250 nan 0.000 0.485 120 P HA -0.015 nan 4.420 nan 0.000 0.266 120 P C -1.074 176.056 177.300 -0.283 0.000 1.195 120 P CA -0.019 63.028 63.100 -0.089 0.000 0.768 120 P CB 0.593 32.275 31.700 -0.030 0.000 0.838 121 V N 4.430 124.155 119.914 -0.316 0.000 2.638 121 V HA 0.441 4.560 4.120 -0.001 0.000 0.306 121 V C -0.601 175.343 176.094 -0.251 0.000 1.052 121 V CA -0.389 61.691 62.300 -0.367 0.000 0.885 121 V CB 1.409 33.211 31.823 -0.034 0.000 0.999 121 V HN 0.344 nan 8.190 nan 0.000 0.424 122 F N 3.097 123.102 119.950 0.092 0.000 2.403 122 F HA 0.818 5.345 4.527 0.000 0.000 0.355 122 F C 0.396 176.436 175.800 0.399 0.000 1.119 122 F CA -0.806 57.284 58.000 0.150 0.000 1.007 122 F CB 1.709 40.697 39.000 -0.020 0.000 1.194 122 F HN 0.541 nan 8.300 nan 0.000 0.443 123 A N 5.233 128.402 122.820 0.581 0.000 2.335 123 A HA 0.793 5.112 4.320 -0.001 0.000 0.304 123 A C -1.249 176.491 177.584 0.259 0.000 1.118 123 A CA -0.648 51.607 52.037 0.364 0.000 0.757 123 A CB 1.215 20.343 19.000 0.214 0.000 1.188 123 A HN 0.882 nan 8.150 nan 0.000 0.460 124 I N 2.142 122.704 120.570 -0.013 0.000 2.646 124 I HA 0.536 4.706 4.170 -0.001 0.000 0.299 124 I C 0.771 176.818 176.117 -0.116 0.000 1.036 124 I CA -0.131 61.015 61.300 -0.256 0.000 1.074 124 I CB 1.556 39.039 38.000 -0.862 0.000 1.258 124 I HN 1.157 nan 8.210 nan 0.000 0.430 125 C N 4.180 123.423 119.300 -0.095 0.000 1.690 125 C HA -0.371 4.089 4.460 -0.001 0.000 0.095 125 C C 1.869 176.820 174.990 -0.065 0.000 0.715 125 C CA 1.731 60.715 59.018 -0.056 0.000 0.789 125 C CB -1.853 25.885 27.740 -0.002 0.000 3.214 125 C HN 1.012 nan 8.230 nan 0.000 1.074 126 H N 0.838 119.878 119.070 -0.051 0.000 2.548 126 H HA 0.201 4.756 4.556 -0.002 0.000 0.268 126 H C 1.881 177.201 175.328 -0.012 0.000 0.975 126 H CA 1.452 57.479 56.048 -0.035 0.000 1.195 126 H CB -0.544 29.177 29.762 -0.068 0.000 1.397 126 H HN 0.750 nan 8.280 nan 0.000 0.572 127 G N 1.806 110.662 108.800 0.093 0.000 2.547 127 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.221 127 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.221 127 G C -0.600 174.351 174.900 0.086 0.000 1.140 127 G CA 0.661 45.808 45.100 0.080 0.000 0.760 127 G HN 0.363 nan 8.290 nan 0.000 0.583 128 P HA -0.074 nan 4.420 nan 0.000 0.223 128 P C 1.799 179.146 177.300 0.077 0.000 1.144 128 P CA 1.007 64.160 63.100 0.087 0.000 0.783 128 P CB -0.050 31.701 31.700 0.086 0.000 0.771 129 Q N -0.884 118.959 119.800 0.072 0.000 2.197 129 Q HA -0.166 4.173 4.340 -0.001 0.000 0.207 129 Q C 1.981 178.024 176.000 0.071 0.000 0.984 129 Q CA 1.160 57.005 55.803 0.069 0.000 0.869 129 Q CB -0.655 28.130 28.738 0.079 0.000 0.906 129 Q HN 0.344 nan 8.270 nan 0.000 0.426 130 L N 0.064 121.334 121.223 0.077 0.000 2.156 130 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 130 L C 2.138 179.065 176.870 0.094 0.000 1.095 130 L CA 0.646 55.538 54.840 0.088 0.000 0.770 130 L CB -0.164 41.951 42.059 0.094 0.000 0.914 130 L HN 0.258 nan 8.230 nan 0.000 0.439 131 L N -0.730 120.547 121.223 0.090 0.000 2.093 131 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 131 L C 2.409 179.325 176.870 0.078 0.000 1.085 131 L CA 1.168 56.061 54.840 0.088 0.000 0.755 131 L CB -0.336 41.778 42.059 0.091 0.000 0.904 131 L HN 0.222 nan 8.230 nan 0.000 0.435 132 I N -0.667 119.947 120.570 0.072 0.000 2.142 132 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 132 I C 2.620 178.773 176.117 0.061 0.000 1.078 132 I CA 1.264 62.602 61.300 0.062 0.000 1.343 132 I CB -0.217 37.816 38.000 0.055 0.000 1.046 132 I HN 0.164 nan 8.210 nan 0.000 0.405 133 S N 0.751 116.491 115.700 0.067 0.000 2.383 133 S HA -0.160 4.310 4.470 -0.001 0.000 0.229 133 S C 2.087 176.730 174.600 0.072 0.000 1.030 133 S CA 1.349 59.590 58.200 0.069 0.000 1.002 133 S CB -0.317 62.930 63.200 0.079 0.000 0.829 133 S HN 0.556 nan 8.310 nan 0.000 0.467 134 A N 0.715 123.583 122.820 0.079 0.000 2.167 134 A HA 0.104 4.424 4.320 -0.001 0.000 0.214 134 A C 0.817 178.437 177.584 0.060 0.000 1.151 134 A CA 0.848 52.931 52.037 0.076 0.000 0.735 134 A CB -0.402 18.651 19.000 0.088 0.000 0.802 134 A HN 0.409 nan 8.150 nan 0.000 0.467 135 D N -1.630 118.804 120.400 0.057 0.000 2.746 135 D HA -0.134 4.505 4.640 -0.001 0.000 0.241 135 D C 0.299 176.626 176.300 0.045 0.000 1.140 135 D CA 1.056 55.085 54.000 0.048 0.000 0.707 135 D CB -1.398 39.427 40.800 0.041 0.000 1.034 135 D HN 0.858 nan 8.370 nan 0.000 0.423 136 V N -0.468 119.476 119.914 0.051 0.000 2.991 136 V HA 0.344 4.464 4.120 -0.001 0.000 0.355 136 V C 1.333 177.457 176.094 0.050 0.000 1.384 136 V CA 0.306 62.634 62.300 0.046 0.000 1.171 136 V CB -0.355 31.496 31.823 0.047 0.000 1.190 136 V HN 0.489 nan 8.190 nan 0.000 0.540 137 I N -3.002 117.601 120.570 0.055 0.000 4.240 137 I HA 0.487 4.657 4.170 -0.001 0.000 0.331 137 I C 0.988 177.142 176.117 0.062 0.000 1.381 137 I CA -0.577 60.761 61.300 0.063 0.000 1.136 137 I CB 0.219 38.265 38.000 0.077 0.000 1.137 137 I HN 0.156 nan 8.210 nan 0.000 0.411 138 R N 2.492 123.023 120.500 0.051 0.000 2.480 138 R HA 0.264 4.603 4.340 -0.001 0.000 0.303 138 R C 1.264 177.593 176.300 0.049 0.000 0.985 138 R CA 1.564 57.693 56.100 0.048 0.000 1.051 138 R CB 0.141 30.463 30.300 0.038 0.000 0.935 138 R HN 0.605 nan 8.270 nan 0.000 0.410 139 G N 3.604 112.438 108.800 0.056 0.000 2.179 139 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 139 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 139 G C 0.012 174.952 174.900 0.067 0.000 0.977 139 G CA 0.208 45.343 45.100 0.057 0.000 0.641 139 G HN 0.598 nan 8.290 nan 0.000 0.533 140 R N 0.310 120.854 120.500 0.073 0.000 2.536 140 R HA 0.552 4.892 4.340 -0.001 0.000 0.279 140 R C -0.065 176.299 176.300 0.107 0.000 1.001 140 R CA -0.672 55.473 56.100 0.075 0.000 1.027 140 R CB 1.027 31.365 30.300 0.062 0.000 1.096 140 R HN 0.171 nan 8.270 nan 0.000 0.502 141 K N 2.829 123.283 120.400 0.090 0.000 2.201 141 K HA 0.381 4.701 4.320 -0.001 0.000 0.278 141 K C -0.609 176.038 176.600 0.078 0.000 1.027 141 K CA -0.474 55.881 56.287 0.113 0.000 0.909 141 K CB 0.677 33.154 32.500 -0.038 0.000 1.062 141 K HN 0.284 nan 8.250 nan 0.000 0.465 142 L N -1.419 119.883 121.223 0.133 0.000 2.999 142 L HA 0.579 4.918 4.340 -0.001 0.000 0.274 142 L C -0.592 176.318 176.870 0.066 0.000 1.044 142 L CA -0.829 54.067 54.840 0.093 0.000 0.943 142 L CB 1.362 43.492 42.059 0.119 0.000 1.522 142 L HN 0.494 nan 8.230 nan 0.000 0.400 143 T N -1.277 113.309 114.554 0.052 0.000 2.831 143 T HA 1.031 5.381 4.350 -0.001 0.000 0.287 143 T C -1.193 173.622 174.700 0.191 0.000 1.070 143 T CA 0.205 62.314 62.100 0.014 0.000 1.010 143 T CB 1.657 70.465 68.868 -0.100 0.000 1.264 143 T HN 1.856 nan 8.240 nan 0.000 0.532 144 A N 0.238 123.229 122.820 0.285 0.000 2.456 144 A HA 0.618 4.938 4.320 -0.001 0.000 0.294 144 A C -0.935 176.717 177.584 0.114 0.000 1.057 144 A CA -0.364 51.767 52.037 0.156 0.000 0.623 144 A CB 0.387 19.459 19.000 0.120 0.000 1.338 144 A HN 0.985 nan 8.150 nan 0.000 0.464 145 V N 1.847 121.736 119.914 -0.042 0.000 2.715 145 V HA 0.146 4.266 4.120 -0.001 0.000 0.299 145 V C 1.611 177.640 176.094 -0.108 0.000 1.054 145 V CA 0.757 62.998 62.300 -0.098 0.000 1.077 145 V CB 0.863 32.544 31.823 -0.238 0.000 0.972 145 V HN 0.899 nan 8.190 nan 0.000 0.484 146 K N 5.689 126.050 120.400 -0.066 0.000 2.049 146 K HA -0.176 4.143 4.320 -0.001 0.000 0.219 146 K C -0.453 176.078 176.600 -0.116 0.000 1.056 146 K CA 2.396 58.635 56.287 -0.080 0.000 0.946 146 K CB -1.265 31.209 32.500 -0.044 0.000 0.723 146 K HN 0.776 nan 8.250 nan 0.000 0.453 147 P HA -0.170 nan 4.420 nan 0.000 0.218 147 P C 1.265 178.505 177.300 -0.099 0.000 1.146 147 P CA 1.503 64.555 63.100 -0.079 0.000 0.813 147 P CB -0.315 31.374 31.700 -0.020 0.000 0.778 148 I N -5.464 115.016 120.570 -0.151 0.000 4.018 148 I HA 0.155 4.325 4.170 -0.001 0.000 0.337 148 I C 1.996 178.036 176.117 -0.130 0.000 1.327 148 I CA -0.224 61.005 61.300 -0.118 0.000 1.100 148 I CB -0.515 37.413 38.000 -0.120 0.000 1.025 148 I HN -0.277 nan 8.210 nan 0.000 0.396 149 I N 1.273 121.720 120.570 -0.206 0.000 2.194 149 I HA -0.297 3.873 4.170 -0.001 0.000 0.246 149 I C 2.541 178.489 176.117 -0.282 0.000 1.093 149 I CA 1.702 62.777 61.300 -0.376 0.000 1.355 149 I CB -0.232 37.373 38.000 -0.658 0.000 1.046 149 I HN 0.382 nan 8.210 nan 0.000 0.413 150 I N 1.092 121.543 120.570 -0.198 0.000 2.286 150 I HA -0.305 3.864 4.170 -0.001 0.000 0.248 150 I C 1.929 178.000 176.117 -0.077 0.000 1.115 150 I CA 1.892 63.114 61.300 -0.130 0.000 1.392 150 I CB -0.533 37.410 38.000 -0.095 0.000 1.065 150 I HN 0.183 nan 8.210 nan 0.000 0.418 151 D N -0.173 120.191 120.400 -0.060 0.000 2.149 151 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 151 D C 2.421 178.718 176.300 -0.005 0.000 0.972 151 D CA 1.305 55.291 54.000 -0.023 0.000 0.835 151 D CB -0.289 40.505 40.800 -0.010 0.000 0.966 151 D HN 0.293 nan 8.370 nan 0.000 0.476 152 V N 1.333 121.243 119.914 -0.006 0.000 2.343 152 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 152 V C 2.332 178.454 176.094 0.047 0.000 1.051 152 V CA 1.567 63.892 62.300 0.043 0.000 1.036 152 V CB -0.290 31.589 31.823 0.093 0.000 0.654 152 V HN 0.167 nan 8.190 nan 0.000 0.451 153 K N 0.046 120.450 120.400 0.007 0.000 2.057 153 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 153 K C 1.885 178.491 176.600 0.011 0.000 1.050 153 K CA 1.645 57.940 56.287 0.013 0.000 0.935 153 K CB -0.326 32.154 32.500 -0.034 0.000 0.715 153 K HN 0.547 nan 8.250 nan 0.000 0.439 154 N N 0.551 119.250 118.700 -0.002 0.000 2.364 154 N HA -0.111 4.629 4.740 -0.001 0.000 0.183 154 N C 1.293 176.813 175.510 0.017 0.000 1.022 154 N CA 0.437 53.489 53.050 0.004 0.000 0.883 154 N CB 0.046 38.531 38.487 -0.003 0.000 0.965 154 N HN 0.160 nan 8.380 nan 0.000 0.438 155 A N 0.218 123.054 122.820 0.026 0.000 2.278 155 A HA 0.342 4.662 4.320 -0.001 0.000 0.212 155 A C 1.539 179.148 177.584 0.041 0.000 1.213 155 A CA 0.609 52.667 52.037 0.035 0.000 0.840 155 A CB -0.289 18.737 19.000 0.044 0.000 0.866 155 A HN 0.317 nan 8.150 nan 0.000 0.489 156 G N -1.934 106.889 108.800 0.040 0.000 2.179 156 G HA2 0.045 4.005 3.960 -0.001 0.000 0.260 156 G HA3 0.045 4.005 3.960 -0.001 0.000 0.260 156 G C 0.478 175.414 174.900 0.060 0.000 0.977 156 G CA 0.358 45.484 45.100 0.043 0.000 0.641 156 G HN 1.588 nan 8.290 nan 0.000 0.533 157 A N -0.161 122.705 122.820 0.077 0.000 2.322 157 A HA 0.666 4.986 4.320 -0.001 0.000 0.269 157 A C 0.414 178.073 177.584 0.126 0.000 1.094 157 A CA 0.428 52.529 52.037 0.106 0.000 0.807 157 A CB 0.532 19.608 19.000 0.126 0.000 1.047 157 A HN 0.616 nan 8.150 nan 0.000 0.487 158 E N 1.299 121.591 120.200 0.153 0.000 2.044 158 E HA 0.348 4.697 4.350 -0.001 0.000 0.282 158 E C -1.232 175.488 176.600 0.200 0.000 1.031 158 E CA -0.343 56.146 56.400 0.148 0.000 0.824 158 E CB 0.326 30.141 29.700 0.190 0.000 1.076 158 E HN 0.476 nan 8.360 nan 0.000 0.395 159 F N 4.984 124.916 119.950 -0.030 0.000 2.443 159 F HA 0.290 4.816 4.527 -0.002 0.000 0.353 159 F C -1.323 174.373 175.800 -0.173 0.000 1.101 159 F CA -0.012 57.983 58.000 -0.009 0.000 1.226 159 F CB 0.422 39.402 39.000 -0.033 0.000 1.140 159 F HN 0.392 nan 8.300 nan 0.000 0.557 160 Y N 3.373 123.056 120.300 -1.027 0.000 2.406 160 Y HA 0.215 4.765 4.550 -0.001 0.000 0.340 160 Y C -0.730 174.516 175.900 -1.090 0.000 0.975 160 Y CA -1.333 56.322 58.100 -0.740 0.000 1.056 160 Y CB 1.451 39.704 38.460 -0.344 0.000 1.210 160 Y HN 0.478 nan 8.280 nan 0.000 0.448 161 D N 3.423 123.554 120.400 -0.449 0.000 2.494 161 D HA 0.276 4.916 4.640 -0.001 0.000 0.217 161 D C -0.936 175.328 176.300 -0.061 0.000 1.153 161 D CA 0.081 53.972 54.000 -0.182 0.000 0.954 161 D CB 0.079 40.939 40.800 0.099 0.000 1.034 161 D HN 0.575 nan 8.370 nan 0.000 0.518 162 Q N 1.189 120.945 119.800 -0.073 0.000 2.456 162 Q HA 0.220 4.559 4.340 -0.001 0.000 0.284 162 Q C 0.784 176.781 176.000 -0.005 0.000 1.061 162 Q CA -0.857 54.933 55.803 -0.021 0.000 0.799 162 Q CB 1.741 30.463 28.738 -0.026 0.000 1.445 162 Q HN 0.354 nan 8.270 nan 0.000 0.411 163 E N -0.341 119.865 120.200 0.011 0.000 2.153 163 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 163 E C 0.612 177.242 176.600 0.050 0.000 0.988 163 E CA 1.104 57.520 56.400 0.027 0.000 0.811 163 E CB -0.025 29.691 29.700 0.027 0.000 0.746 163 E HN 0.300 nan 8.360 nan 0.000 0.466 164 V N -2.410 117.527 119.914 0.038 0.000 2.969 164 V HA 0.589 4.709 4.120 -0.001 0.000 0.304 164 V C -0.904 175.195 176.094 0.008 0.000 1.192 164 V CA -1.223 61.115 62.300 0.064 0.000 0.962 164 V CB 2.327 34.196 31.823 0.077 0.000 1.045 164 V HN -0.079 nan 8.190 nan 0.000 0.428 165 V N 3.722 123.645 119.914 0.016 0.000 2.577 165 V HA 0.659 4.779 4.120 -0.001 0.000 0.303 165 V C -0.465 175.621 176.094 -0.013 0.000 1.042 165 V CA -0.525 61.746 62.300 -0.048 0.000 0.872 165 V CB 1.992 33.771 31.823 -0.073 0.000 0.998 165 V HN 0.856 nan 8.190 nan 0.000 0.423 166 V N 3.444 123.331 119.914 -0.046 0.000 2.378 166 V HA 0.391 4.511 4.120 -0.001 0.000 0.288 166 V C -0.541 175.532 176.094 -0.034 0.000 1.016 166 V CA -0.491 61.800 62.300 -0.015 0.000 0.840 166 V CB 1.698 33.512 31.823 -0.016 0.000 0.994 166 V HN 0.979 nan 8.190 nan 0.000 0.431 167 D N 4.133 124.530 120.400 -0.006 0.000 2.280 167 D HA 0.398 5.037 4.640 -0.001 0.000 0.236 167 D C 0.407 176.707 176.300 0.001 0.000 1.082 167 D CA -0.384 53.610 54.000 -0.010 0.000 0.834 167 D CB 0.558 41.364 40.800 0.011 0.000 1.100 167 D HN 0.546 nan 8.370 nan 0.000 0.486 168 K N 3.244 123.638 120.400 -0.009 0.000 3.012 168 K HA -0.236 4.083 4.320 -0.001 0.000 0.259 168 K C -0.594 176.005 176.600 -0.001 0.000 0.989 168 K CA 0.720 57.004 56.287 -0.006 0.000 0.728 168 K CB -1.026 31.473 32.500 -0.003 0.000 1.260 168 K HN 0.706 nan 8.250 nan 0.000 0.480 169 D N -0.472 119.929 120.400 0.001 0.000 2.751 169 D HA -0.241 4.399 4.640 -0.001 0.000 0.233 169 D C 0.828 177.144 176.300 0.026 0.000 1.149 169 D CA 1.898 55.906 54.000 0.012 0.000 0.682 169 D CB -0.528 40.275 40.800 0.005 0.000 1.068 169 D HN 0.817 nan 8.370 nan 0.000 0.429 170 Q N -0.893 118.927 119.800 0.033 0.000 2.477 170 Q HA 0.138 4.478 4.340 -0.001 0.000 0.197 170 Q C 0.190 176.228 176.000 0.064 0.000 0.706 170 Q CA -0.305 55.520 55.803 0.037 0.000 0.900 170 Q CB 0.425 29.170 28.738 0.011 0.000 1.285 170 Q HN 0.280 nan 8.270 nan 0.000 0.504 171 L N 3.232 124.492 121.223 0.062 0.000 2.278 171 L HA 0.383 4.723 4.340 -0.001 0.000 0.287 171 L C -0.872 176.069 176.870 0.119 0.000 1.072 171 L CA -0.608 54.286 54.840 0.090 0.000 0.819 171 L CB 1.496 43.602 42.059 0.077 0.000 1.176 171 L HN 0.035 nan 8.230 nan 0.000 0.435 172 V N 2.608 122.637 119.914 0.192 0.000 2.384 172 V HA 0.503 4.622 4.120 -0.001 0.000 0.287 172 V C 0.255 176.528 176.094 0.298 0.000 1.020 172 V CA -0.419 61.993 62.300 0.187 0.000 0.850 172 V CB 1.727 33.628 31.823 0.131 0.000 0.987 172 V HN 0.876 nan 8.190 nan 0.000 0.436 173 T N 1.283 115.996 114.554 0.265 0.000 2.900 173 T HA 0.825 5.174 4.350 -0.001 0.000 0.295 173 T C -0.448 174.416 174.700 0.272 0.000 1.044 173 T CA -0.685 61.601 62.100 0.309 0.000 0.995 173 T CB 2.098 71.078 68.868 0.186 0.000 1.072 173 T HN 0.473 nan 8.240 nan 0.000 0.473 174 S N -0.138 115.686 115.700 0.207 0.000 2.651 174 S HA 0.517 4.986 4.470 -0.001 0.000 0.279 174 S C 0.709 175.310 174.600 0.002 0.000 1.148 174 S CA -1.124 57.131 58.200 0.092 0.000 0.837 174 S CB 2.386 65.630 63.200 0.073 0.000 1.138 174 S HN 0.797 nan 8.310 nan 0.000 0.478 175 R N 0.524 121.023 120.500 -0.002 0.000 2.087 175 R HA 0.223 4.563 4.340 -0.001 0.000 0.216 175 R C 0.744 177.020 176.300 -0.040 0.000 1.114 175 R CA 0.925 57.025 56.100 -0.000 0.000 1.002 175 R CB -0.113 30.209 30.300 0.037 0.000 0.903 175 R HN 0.774 nan 8.270 nan 0.000 0.445 176 T N -3.509 111.014 114.554 -0.051 0.000 2.778 176 T HA 0.302 4.652 4.350 -0.001 0.000 0.293 176 T C -2.456 172.197 174.700 -0.078 0.000 1.144 176 T CA -1.880 60.186 62.100 -0.057 0.000 1.010 176 T CB 2.082 70.934 68.868 -0.027 0.000 1.325 176 T HN -0.303 nan 8.240 nan 0.000 0.515 177 P HA -0.008 nan 4.420 nan 0.000 0.219 177 P C 0.848 178.123 177.300 -0.041 0.000 1.146 177 P CA 0.907 63.970 63.100 -0.063 0.000 0.808 177 P CB -0.035 31.639 31.700 -0.042 0.000 0.779 178 D N -0.883 119.501 120.400 -0.027 0.000 2.350 178 D HA -0.095 4.545 4.640 -0.001 0.000 0.216 178 D C 0.676 176.974 176.300 -0.005 0.000 0.968 178 D CA 0.966 54.959 54.000 -0.012 0.000 0.894 178 D CB -0.209 40.587 40.800 -0.006 0.000 0.909 178 D HN 0.269 nan 8.370 nan 0.000 0.520 179 D N 0.039 120.432 120.400 -0.011 0.000 2.349 179 D HA 0.069 4.709 4.640 -0.001 0.000 0.214 179 D C 2.262 178.588 176.300 0.044 0.000 1.063 179 D CA -0.136 53.873 54.000 0.015 0.000 0.847 179 D CB 0.403 41.212 40.800 0.015 0.000 0.933 179 D HN 0.222 nan 8.370 nan 0.000 0.513 180 L N 1.050 122.281 121.223 0.012 0.000 2.013 180 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 180 L C -0.422 176.499 176.870 0.086 0.000 1.073 180 L CA 1.728 56.598 54.840 0.050 0.000 0.753 180 L CB -1.497 40.560 42.059 -0.004 0.000 0.890 180 L HN 0.040 nan 8.230 nan 0.000 0.432 181 P HA -0.213 nan 4.420 nan 0.000 0.215 181 P C 1.407 178.729 177.300 0.037 0.000 1.157 181 P CA 1.991 65.107 63.100 0.026 0.000 0.874 181 P CB -0.009 31.699 31.700 0.014 0.000 0.790 182 A N -1.669 121.184 122.820 0.056 0.000 1.897 182 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 182 A C 2.094 179.724 177.584 0.077 0.000 1.181 182 A CA 1.050 53.118 52.037 0.051 0.000 0.620 182 A CB -1.762 17.269 19.000 0.052 0.000 0.821 182 A HN 0.106 nan 8.150 nan 0.000 0.443 183 F N 1.869 121.794 119.950 -0.040 0.000 2.069 183 F HA -0.251 4.276 4.527 0.000 0.000 0.298 183 F C 2.079 177.824 175.800 -0.093 0.000 1.113 183 F CA 2.250 60.222 58.000 -0.047 0.000 1.214 183 F CB -0.318 38.662 39.000 -0.033 0.000 0.978 183 F HN 0.223 nan 8.300 nan 0.000 0.474 184 N N 0.473 119.177 118.700 0.008 0.000 2.149 184 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 184 N C 2.085 177.506 175.510 -0.149 0.000 1.019 184 N CA 1.355 54.321 53.050 -0.141 0.000 0.857 184 N CB -0.658 37.782 38.487 -0.077 0.000 0.997 184 N HN 0.386 nan 8.380 nan 0.000 0.426 185 R N 1.244 121.692 120.500 -0.087 0.000 2.094 185 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 185 R C 1.452 177.689 176.300 -0.106 0.000 1.137 185 R CA 1.396 57.454 56.100 -0.069 0.000 0.943 185 R CB 0.060 30.338 30.300 -0.037 0.000 0.850 185 R HN 0.122 nan 8.270 nan 0.000 0.433 186 E N 0.206 120.319 120.200 -0.144 0.000 2.106 186 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 186 E C 1.867 178.313 176.600 -0.255 0.000 0.984 186 E CA 1.160 57.468 56.400 -0.153 0.000 0.806 186 E CB -0.282 29.345 29.700 -0.122 0.000 0.750 186 E HN 0.487 nan 8.360 nan 0.000 0.458 187 A N 1.379 123.886 122.820 -0.521 0.000 1.877 187 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 187 A C 2.406 179.702 177.584 -0.481 0.000 1.186 187 A CA 1.135 52.563 52.037 -1.015 0.000 0.620 187 A CB -0.788 17.306 19.000 -1.509 0.000 0.822 187 A HN 0.183 nan 8.150 nan 0.000 0.443 188 L N -1.004 120.105 121.223 -0.191 0.000 2.046 188 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 188 L C 2.810 179.681 176.870 0.001 0.000 1.077 188 L CA 1.851 56.694 54.840 0.005 0.000 0.747 188 L CB -0.495 41.601 42.059 0.061 0.000 0.896 188 L HN 0.519 nan 8.230 nan 0.000 0.432 189 R N 0.753 121.233 120.500 -0.035 0.000 2.096 189 R HA -0.196 4.144 4.340 -0.001 0.000 0.240 189 R C 2.244 178.549 176.300 0.007 0.000 1.139 189 R CA 1.609 57.704 56.100 -0.009 0.000 0.952 189 R CB -0.299 29.987 30.300 -0.024 0.000 0.854 189 R HN 0.319 nan 8.270 nan 0.000 0.436 190 L N 0.601 121.828 121.223 0.007 0.000 2.275 190 L HA -0.103 4.237 4.340 -0.001 0.000 0.215 190 L C 2.030 178.931 176.870 0.051 0.000 1.119 190 L CA 0.646 55.519 54.840 0.055 0.000 0.790 190 L CB -0.129 42.016 42.059 0.143 0.000 0.919 190 L HN 0.315 nan 8.230 nan 0.000 0.443 191 L N -0.846 120.390 121.223 0.022 0.000 2.509 191 L HA 0.147 4.486 4.340 -0.001 0.000 0.222 191 L C 1.395 178.280 176.870 0.025 0.000 1.123 191 L CA -0.241 54.568 54.840 -0.051 0.000 0.856 191 L CB -0.250 41.668 42.059 -0.235 0.000 0.985 191 L HN 0.173 nan 8.230 nan 0.000 0.456 192 G N -0.613 108.231 108.800 0.073 0.000 2.537 192 G HA2 0.722 4.682 3.960 -0.001 0.000 0.297 192 G HA3 0.722 4.682 3.960 -0.001 0.000 0.297 192 G C -0.783 174.152 174.900 0.059 0.000 1.310 192 G CA 0.405 45.563 45.100 0.097 0.000 1.027 192 G HN 0.240 nan 8.290 nan 0.000 0.505 193 A N 0.000 122.854 122.820 0.056 0.000 2.254 193 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 193 A CA 0.000 nan 52.037 nan 0.000 0.836 193 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486