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 3fos_1_B DATA FIRST_RESID 6 DATA SEQUENCE TIAAEHKQEA SVLLNLHRNK INYLIGETXA RXTSLSIAID RPVDIKKXQS DATA SEQUENCE ILEKTFDSEP RFSGLYFLNA KGDVTASTTE LKTKVNLADR SFFIKAKETK DATA SEQUENCE KTVISDSYSS RITGQPIFTI CVPVLDSKRN VTDYLVAAIQ IDYLKNLINL DATA SEQUENCE LSPDVYIEVV NQDGKXIFAS GQASHAEDQK PVSGYLDDIS WNXKVYPNPV DATA SEQUENCE TI 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.676 174.700 -0.039 0.000 1.109 6 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 6 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 7 I N 1.509 122.050 120.570 -0.047 0.000 3.854 7 I HA 0.478 4.648 4.170 0.000 0.000 0.312 7 I C 1.954 178.035 176.117 -0.061 0.000 1.273 7 I CA 0.581 61.858 61.300 -0.039 0.000 1.298 7 I CB -0.004 37.979 38.000 -0.029 0.000 1.071 7 I HN 0.250 nan 8.210 nan 0.000 0.428 8 A N 0.122 122.879 122.820 -0.104 0.000 2.379 8 A HA 0.510 4.831 4.320 0.000 0.000 0.236 8 A C 1.476 178.867 177.584 -0.322 0.000 1.272 8 A CA 0.473 52.399 52.037 -0.185 0.000 0.886 8 A CB -0.393 18.491 19.000 -0.193 0.000 0.962 8 A HN 0.197 nan 8.150 nan 0.000 0.504 9 A N -0.207 122.512 122.820 -0.168 0.000 2.833 9 A HA 0.440 4.761 4.320 0.000 0.000 0.293 9 A C 0.601 178.181 177.584 -0.006 0.000 1.338 9 A CA -0.069 51.906 52.037 -0.103 0.000 0.959 9 A CB -0.139 18.833 19.000 -0.046 0.000 1.094 9 A HN 0.136 nan 8.150 nan 0.000 0.569 10 E N -0.452 119.746 120.200 -0.003 0.000 2.444 10 E HA 0.053 4.403 4.350 0.000 0.000 0.191 10 E C 0.692 177.381 176.600 0.149 0.000 1.041 10 E CA -0.015 56.420 56.400 0.058 0.000 0.883 10 E CB -0.466 29.254 29.700 0.033 0.000 1.024 10 E HN 0.597 nan 8.360 nan 0.000 0.470 11 H N 0.653 119.735 119.070 0.020 0.000 2.466 11 H HA -0.134 4.423 4.556 0.000 0.000 0.297 11 H C 1.913 177.258 175.328 0.030 0.000 1.113 11 H CA 1.285 57.350 56.048 0.029 0.000 1.273 11 H CB 0.262 30.045 29.762 0.035 0.000 1.371 11 H HN 0.103 nan 8.280 nan 0.000 0.528 12 K N 0.248 120.741 120.400 0.154 0.000 2.155 12 K HA -0.149 4.171 4.320 0.000 0.000 0.203 12 K C 1.959 178.591 176.600 0.053 0.000 1.052 12 K CA 1.047 57.383 56.287 0.083 0.000 0.948 12 K CB 0.256 32.791 32.500 0.058 0.000 0.728 12 K HN 0.165 nan 8.250 nan 0.000 0.448 13 Q N 1.359 121.192 119.800 0.056 0.000 2.123 13 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 13 Q C 1.432 177.449 176.000 0.029 0.000 0.966 13 Q CA 1.614 57.438 55.803 0.035 0.000 0.845 13 Q CB 0.077 28.835 28.738 0.033 0.000 0.907 13 Q HN 0.321 nan 8.270 nan 0.000 0.439 14 E N -0.544 119.681 120.200 0.041 0.000 2.097 14 E HA -0.229 4.121 4.350 0.000 0.000 0.196 14 E C 1.763 178.367 176.600 0.007 0.000 1.000 14 E CA 1.288 57.698 56.400 0.018 0.000 0.804 14 E CB -0.221 29.483 29.700 0.007 0.000 0.740 14 E HN 0.456 nan 8.360 nan 0.000 0.454 15 A N 0.413 123.243 122.820 0.018 0.000 1.898 15 A HA -0.191 4.129 4.320 0.000 0.000 0.216 15 A C 2.230 179.814 177.584 0.001 0.000 1.181 15 A CA 1.688 53.733 52.037 0.014 0.000 0.620 15 A CB -0.623 18.388 19.000 0.018 0.000 0.819 15 A HN 0.236 nan 8.150 nan 0.000 0.442 16 S N -0.547 115.153 115.700 -0.001 0.000 2.356 16 S HA -0.132 4.338 4.470 0.000 0.000 0.223 16 S C 1.928 176.521 174.600 -0.012 0.000 1.032 16 S CA 1.650 59.846 58.200 -0.007 0.000 1.005 16 S CB -0.521 62.678 63.200 -0.002 0.000 0.867 16 S HN 0.292 nan 8.310 nan 0.000 0.449 17 V N 2.125 122.030 119.914 -0.014 0.000 2.332 17 V HA -0.174 3.946 4.120 0.000 0.000 0.248 17 V C 2.448 178.505 176.094 -0.061 0.000 1.055 17 V CA 1.969 64.250 62.300 -0.031 0.000 1.038 17 V CB -0.679 31.128 31.823 -0.027 0.000 0.651 17 V HN 0.481 nan 8.190 nan 0.000 0.450 18 L N -1.027 120.162 121.223 -0.057 0.000 2.046 18 L HA -0.185 4.156 4.340 0.000 0.000 0.208 18 L C 2.471 179.308 176.870 -0.054 0.000 1.077 18 L CA 1.285 56.065 54.840 -0.100 0.000 0.747 18 L CB -0.575 41.483 42.059 -0.000 0.000 0.896 18 L HN 0.352 nan 8.230 nan 0.000 0.432 19 L N 0.440 121.668 121.223 0.008 0.000 1.997 19 L HA -0.290 4.050 4.340 0.000 0.000 0.216 19 L C 2.300 179.182 176.870 0.020 0.000 1.074 19 L CA 1.989 56.847 54.840 0.029 0.000 0.763 19 L CB -0.835 41.223 42.059 -0.001 0.000 0.890 19 L HN 0.296 nan 8.230 nan 0.000 0.434 20 N N -0.457 118.236 118.700 -0.010 0.000 2.142 20 N HA -0.161 4.579 4.740 0.000 0.000 0.186 20 N C 1.989 177.483 175.510 -0.026 0.000 1.023 20 N CA 1.708 54.754 53.050 -0.007 0.000 0.852 20 N CB -0.447 38.034 38.487 -0.010 0.000 0.998 20 N HN 0.386 nan 8.380 nan 0.000 0.424 21 L N 0.357 121.522 121.223 -0.098 0.000 2.013 21 L HA -0.226 4.114 4.340 0.000 0.000 0.212 21 L C 2.164 178.965 176.870 -0.116 0.000 1.073 21 L CA 1.508 56.252 54.840 -0.161 0.000 0.753 21 L CB -0.470 41.405 42.059 -0.307 0.000 0.890 21 L HN 0.312 nan 8.230 nan 0.000 0.432 22 H N -1.218 117.864 119.070 0.020 0.000 2.333 22 H HA -0.070 4.486 4.556 0.000 0.000 0.302 22 H C 2.484 177.846 175.328 0.057 0.000 1.075 22 H CA 1.052 57.121 56.048 0.036 0.000 1.348 22 H CB 0.117 29.897 29.762 0.030 0.000 1.393 22 H HN 0.154 nan 8.280 nan 0.000 0.509 23 R N 0.630 121.227 120.500 0.161 0.000 2.096 23 R HA -0.144 4.196 4.340 0.000 0.000 0.240 23 R C 2.043 178.413 176.300 0.116 0.000 1.139 23 R CA 1.569 57.741 56.100 0.119 0.000 0.952 23 R CB -0.155 30.194 30.300 0.081 0.000 0.854 23 R HN 0.341 nan 8.270 nan 0.000 0.436 24 N N 0.735 119.490 118.700 0.093 0.000 2.104 24 N HA -0.182 4.558 4.740 0.000 0.000 0.190 24 N C 1.560 177.156 175.510 0.143 0.000 1.024 24 N CA 1.215 54.323 53.050 0.096 0.000 0.853 24 N CB -0.215 38.305 38.487 0.055 0.000 1.008 24 N HN 0.043 nan 8.380 nan 0.000 0.424 25 K N 1.195 121.678 120.400 0.138 0.000 2.009 25 K HA 0.022 4.342 4.320 0.000 0.000 0.210 25 K C 1.907 178.640 176.600 0.222 0.000 1.049 25 K CA 1.087 57.478 56.287 0.173 0.000 0.929 25 K CB -0.384 32.214 32.500 0.163 0.000 0.714 25 K HN 0.190 nan 8.250 nan 0.000 0.440 26 I N 0.559 121.249 120.570 0.200 0.000 2.286 26 I HA -0.235 3.935 4.170 0.000 0.000 0.245 26 I C 1.684 177.900 176.117 0.166 0.000 1.104 26 I CA 0.830 62.251 61.300 0.202 0.000 1.397 26 I CB -0.503 37.619 38.000 0.204 0.000 1.072 26 I HN 0.201 nan 8.210 nan 0.000 0.417 27 N N 0.940 119.723 118.700 0.139 0.000 2.069 27 N HA -0.266 4.474 4.740 0.000 0.000 0.191 27 N C 1.821 177.389 175.510 0.097 0.000 1.031 27 N CA 1.565 54.676 53.050 0.101 0.000 0.852 27 N CB -0.747 37.797 38.487 0.094 0.000 1.018 27 N HN 0.395 nan 8.380 nan 0.000 0.423 28 Y N 1.655 121.994 120.300 0.065 0.000 2.128 28 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 28 Y C 2.336 178.276 175.900 0.066 0.000 1.154 28 Y CA 1.280 59.414 58.100 0.057 0.000 1.149 28 Y CB -0.502 37.987 38.460 0.049 0.000 0.976 28 Y HN 0.016 nan 8.280 nan 0.000 0.505 29 L N 0.298 121.565 121.223 0.073 0.000 2.012 29 L HA -0.260 4.080 4.340 0.000 0.000 0.210 29 L C 2.315 179.158 176.870 -0.045 0.000 1.073 29 L CA 2.230 57.090 54.840 0.032 0.000 0.748 29 L CB -0.937 41.239 42.059 0.195 0.000 0.891 29 L HN 0.447 nan 8.230 nan 0.000 0.431 30 I N -0.645 119.945 120.570 0.033 0.000 2.202 30 I HA -0.187 3.983 4.170 0.000 0.000 0.242 30 I C 2.582 178.676 176.117 -0.039 0.000 1.091 30 I CA 1.160 62.493 61.300 0.054 0.000 1.368 30 I CB -0.745 37.326 38.000 0.118 0.000 1.058 30 I HN 0.304 nan 8.210 nan 0.000 0.410 31 G N -0.069 108.673 108.800 -0.098 0.000 2.422 31 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 31 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 31 G C 1.567 176.353 174.900 -0.190 0.000 1.146 31 G CA 0.536 45.563 45.100 -0.122 0.000 0.769 31 G HN 0.393 nan 8.290 nan 0.000 0.547 32 E N 0.030 120.010 120.200 -0.367 0.000 2.072 32 E HA -0.062 4.288 4.350 0.000 0.000 0.191 32 E C 1.069 177.591 176.600 -0.131 0.000 0.985 32 E CA 0.708 56.899 56.400 -0.348 0.000 0.801 32 E CB -0.063 29.285 29.700 -0.587 0.000 0.750 32 E HN 0.345 nan 8.360 nan 0.000 0.452 39 S N 1.984 117.683 115.700 -0.002 0.000 2.383 39 S HA 0.027 4.497 4.470 0.000 0.000 0.229 39 S C 1.938 176.532 174.600 -0.010 0.000 1.030 39 S CA 1.160 59.358 58.200 -0.004 0.000 1.002 39 S CB -0.422 62.777 63.200 -0.001 0.000 0.829 39 S HN 0.336 nan 8.310 nan 0.000 0.467 40 L N 0.653 121.869 121.223 -0.013 0.000 2.017 40 L HA -0.111 4.230 4.340 0.000 0.000 0.208 40 L C 2.733 179.589 176.870 -0.024 0.000 1.073 40 L CA 1.185 56.008 54.840 -0.027 0.000 0.745 40 L CB -0.722 41.314 42.059 -0.039 0.000 0.894 40 L HN 0.309 nan 8.230 nan 0.000 0.432 41 S N 0.236 115.933 115.700 -0.005 0.000 2.365 41 S HA -0.197 4.273 4.470 0.000 0.000 0.225 41 S C 1.944 176.541 174.600 -0.004 0.000 1.039 41 S CA 1.464 59.668 58.200 0.006 0.000 1.033 41 S CB -0.259 62.952 63.200 0.017 0.000 0.887 41 S HN 0.286 nan 8.310 nan 0.000 0.447 42 I N 0.955 121.522 120.570 -0.006 0.000 2.315 42 I HA -0.136 4.034 4.170 0.000 0.000 0.248 42 I C 2.507 178.617 176.117 -0.011 0.000 1.117 42 I CA 1.177 62.473 61.300 -0.007 0.000 1.404 42 I CB -0.316 37.680 38.000 -0.006 0.000 1.071 42 I HN 0.358 nan 8.210 nan 0.000 0.419 43 A N 0.191 123.001 122.820 -0.016 0.000 2.044 43 A HA 0.145 4.465 4.320 0.000 0.000 0.213 43 A C 1.346 178.915 177.584 -0.026 0.000 1.169 43 A CA -0.073 51.953 52.037 -0.019 0.000 0.724 43 A CB -0.159 18.829 19.000 -0.020 0.000 0.840 43 A HN 0.309 nan 8.150 nan 0.000 0.463 44 I N 1.026 121.575 120.570 -0.035 0.000 2.634 44 I HA 0.061 4.231 4.170 0.000 0.000 0.284 44 I C -0.800 175.297 176.117 -0.034 0.000 1.124 44 I CA -0.603 60.669 61.300 -0.047 0.000 1.417 44 I CB 0.475 38.428 38.000 -0.078 0.000 1.396 44 I HN 0.147 nan 8.210 nan 0.000 0.571 45 D N 6.903 127.283 120.400 -0.033 0.000 2.455 45 D HA 0.126 4.766 4.640 0.000 0.000 0.241 45 D C -0.289 176.000 176.300 -0.017 0.000 1.138 45 D CA 0.279 54.266 54.000 -0.022 0.000 0.877 45 D CB 0.563 41.350 40.800 -0.021 0.000 1.187 45 D HN 0.293 nan 8.370 nan 0.000 0.451 46 R N 2.557 123.053 120.500 -0.008 0.000 2.532 46 R HA 0.475 4.815 4.340 0.000 0.000 0.295 46 R C -1.962 174.340 176.300 0.003 0.000 0.968 46 R CA -1.549 54.551 56.100 0.001 0.000 0.916 46 R CB 0.002 30.303 30.300 0.003 0.000 1.124 46 R HN 0.341 nan 8.270 nan 0.000 0.463 47 P HA 0.158 nan 4.420 nan 0.000 0.274 47 P C -0.303 177.010 177.300 0.021 0.000 1.231 47 P CA -0.555 62.558 63.100 0.021 0.000 0.790 47 P CB 0.562 32.277 31.700 0.025 0.000 0.951 48 V N 2.255 122.195 119.914 0.043 0.000 2.509 48 V HA -0.096 4.024 4.120 0.000 0.000 0.297 48 V C 0.786 176.886 176.094 0.010 0.000 1.014 48 V CA 0.410 62.719 62.300 0.015 0.000 1.127 48 V CB -0.413 31.445 31.823 0.059 0.000 0.925 48 V HN 0.662 nan 8.190 nan 0.000 0.480 49 D N 3.767 124.146 120.400 -0.034 0.000 2.277 49 D HA 0.199 4.839 4.640 0.000 0.000 0.249 49 D C 0.850 177.116 176.300 -0.057 0.000 1.134 49 D CA -0.522 53.462 54.000 -0.026 0.000 0.863 49 D CB 1.067 41.849 40.800 -0.030 0.000 1.143 49 D HN 0.385 nan 8.370 nan 0.000 0.458 50 I N 4.169 124.733 120.570 -0.010 0.000 2.286 50 I HA -0.212 3.958 4.170 0.000 0.000 0.248 50 I C 1.769 177.862 176.117 -0.039 0.000 1.115 50 I CA 1.443 62.740 61.300 -0.005 0.000 1.392 50 I CB -0.092 37.951 38.000 0.071 0.000 1.065 50 I HN 0.426 nan 8.210 nan 0.000 0.418 51 K N 0.510 120.893 120.400 -0.029 0.000 2.057 51 K HA -0.097 4.224 4.320 0.000 0.000 0.206 51 K C 1.313 177.880 176.600 -0.056 0.000 1.050 51 K CA 0.803 57.071 56.287 -0.033 0.000 0.935 51 K CB -0.493 31.995 32.500 -0.020 0.000 0.715 51 K HN 0.246 nan 8.250 nan 0.000 0.439 55 S N 0.119 115.777 115.700 -0.071 0.000 2.368 55 S HA -0.024 4.447 4.470 0.000 0.000 0.225 55 S C 1.805 176.369 174.600 -0.060 0.000 1.030 55 S CA 1.511 59.678 58.200 -0.054 0.000 0.999 55 S CB -0.341 62.832 63.200 -0.044 0.000 0.844 55 S HN 0.436 nan 8.310 nan 0.000 0.459 56 I N 1.196 121.716 120.570 -0.085 0.000 2.226 56 I HA -0.181 3.989 4.170 0.000 0.000 0.245 56 I C 2.165 178.230 176.117 -0.087 0.000 1.100 56 I CA 1.108 62.357 61.300 -0.086 0.000 1.374 56 I CB -0.264 37.667 38.000 -0.114 0.000 1.057 56 I HN 0.332 nan 8.210 nan 0.000 0.413 57 L N 0.016 121.171 121.223 -0.113 0.000 2.093 57 L HA -0.185 4.155 4.340 0.000 0.000 0.208 57 L C 2.440 179.260 176.870 -0.082 0.000 1.085 57 L CA 1.342 56.102 54.840 -0.133 0.000 0.755 57 L CB -0.575 41.383 42.059 -0.169 0.000 0.904 57 L HN 0.255 nan 8.230 nan 0.000 0.435 58 E N 0.355 120.524 120.200 -0.052 0.000 2.051 58 E HA -0.239 4.112 4.350 0.000 0.000 0.192 58 E C 2.202 178.838 176.600 0.060 0.000 0.991 58 E CA 1.259 57.670 56.400 0.018 0.000 0.799 58 E CB 0.011 29.713 29.700 0.004 0.000 0.748 58 E HN 0.361 nan 8.360 nan 0.000 0.449 59 K N 0.058 120.467 120.400 0.015 0.000 2.063 59 K HA -0.117 4.203 4.320 0.000 0.000 0.208 59 K C 2.297 178.912 176.600 0.025 0.000 1.048 59 K CA 1.682 57.978 56.287 0.015 0.000 0.928 59 K CB -0.137 32.360 32.500 -0.004 0.000 0.713 59 K HN 0.075 nan 8.250 nan 0.000 0.442 60 T N 0.891 115.451 114.554 0.011 0.000 2.708 60 T HA -0.159 4.191 4.350 0.000 0.000 0.266 60 T C 1.464 176.214 174.700 0.083 0.000 1.037 60 T CA 1.230 63.342 62.100 0.019 0.000 1.146 60 T CB -0.365 68.472 68.868 -0.052 0.000 0.865 60 T HN 0.189 nan 8.240 nan 0.000 0.435 61 F N 2.206 122.092 119.950 -0.107 0.000 2.216 61 F HA 0.013 4.540 4.527 0.000 0.000 0.300 61 F C 0.560 176.388 175.800 0.047 0.000 1.085 61 F CA 0.258 58.225 58.000 -0.054 0.000 1.326 61 F CB -0.590 38.322 39.000 -0.146 0.000 1.027 61 F HN 0.028 nan 8.300 nan 0.000 0.497 62 D N 0.523 120.924 120.400 0.001 0.000 2.451 62 D HA 0.098 4.738 4.640 0.000 0.000 0.254 62 D C 0.588 176.812 176.300 -0.127 0.000 1.204 62 D CA 1.257 55.208 54.000 -0.082 0.000 0.896 62 D CB 0.230 41.030 40.800 -0.000 0.000 1.136 62 D HN 0.253 nan 8.370 nan 0.000 0.499 63 S N 1.617 117.197 115.700 -0.201 0.000 3.450 63 S HA -0.158 4.312 4.470 0.000 0.000 0.288 63 S C -0.546 173.941 174.600 -0.188 0.000 1.256 63 S CA 0.289 58.394 58.200 -0.159 0.000 0.910 63 S CB -0.848 62.303 63.200 -0.082 0.000 1.090 63 S HN 0.576 nan 8.310 nan 0.000 0.630 64 E N 0.009 120.031 120.200 -0.296 0.000 2.256 64 E HA 0.294 4.644 4.350 0.000 0.000 0.243 64 E C -2.166 174.166 176.600 -0.446 0.000 0.925 64 E CA -2.039 54.163 56.400 -0.330 0.000 0.748 64 E CB 1.072 30.666 29.700 -0.178 0.000 1.206 64 E HN 0.119 nan 8.360 nan 0.000 0.428 65 P HA -0.117 nan 4.420 nan 0.000 0.225 65 P C 1.125 178.048 177.300 -0.629 0.000 1.148 65 P CA 0.873 63.786 63.100 -0.312 0.000 0.779 65 P CB 0.259 31.923 31.700 -0.061 0.000 0.780 66 R N -1.245 118.572 120.500 -1.137 0.000 2.091 66 R HA -0.090 4.250 4.340 0.000 0.000 0.238 66 R C 0.481 176.290 176.300 -0.818 0.000 1.136 66 R CA 0.901 56.071 56.100 -1.551 0.000 0.959 66 R CB -0.985 28.471 30.300 -1.406 0.000 0.856 66 R HN 0.215 nan 8.270 nan 0.000 0.437 67 F N 0.403 120.173 119.950 -0.299 0.000 2.385 67 F HA 0.140 4.667 4.527 0.000 0.000 0.336 67 F C 1.718 177.565 175.800 0.078 0.000 1.100 67 F CA -0.672 57.286 58.000 -0.069 0.000 1.116 67 F CB 1.528 40.590 39.000 0.104 0.000 1.166 67 F HN -0.159 nan 8.300 nan 0.000 0.511 68 S N 1.485 117.349 115.700 0.274 0.000 2.345 68 S HA 0.306 4.776 4.470 0.000 0.000 0.219 68 S C 0.647 175.381 174.600 0.224 0.000 1.031 68 S CA 1.072 59.408 58.200 0.227 0.000 0.984 68 S CB -0.331 62.958 63.200 0.147 0.000 0.874 68 S HN 0.943 nan 8.310 nan 0.000 0.451 69 G N 0.002 108.821 108.800 0.030 0.000 2.576 69 G HA2 0.537 4.497 3.960 0.000 0.000 0.290 69 G HA3 0.537 4.497 3.960 0.000 0.000 0.290 69 G C -2.382 171.977 174.900 -0.902 0.000 1.442 69 G CA -0.694 44.056 45.100 -0.582 0.000 0.792 69 G HN 0.228 nan 8.290 nan 0.000 0.491 70 L N 0.250 120.754 121.223 -1.198 0.000 2.341 70 L HA 0.760 5.100 4.340 0.000 0.000 0.278 70 L C -1.110 175.183 176.870 -0.962 0.000 1.005 70 L CA -1.301 52.994 54.840 -0.908 0.000 0.818 70 L CB 1.211 42.895 42.059 -0.624 0.000 1.259 70 L HN 0.561 nan 8.230 nan 0.000 0.418 71 Y N 2.554 122.815 120.300 -0.065 0.000 2.576 71 Y HA 0.616 5.166 4.550 0.000 0.000 0.346 71 Y C -0.746 175.259 175.900 0.176 0.000 1.018 71 Y CA -0.978 57.142 58.100 0.033 0.000 1.050 71 Y CB 1.903 40.386 38.460 0.038 0.000 1.280 71 Y HN 0.357 nan 8.280 nan 0.000 0.474 72 F N 2.197 122.249 119.950 0.172 0.000 2.520 72 F HA 0.763 5.290 4.527 0.000 0.000 0.322 72 F C -1.818 174.085 175.800 0.172 0.000 1.103 72 F CA -1.310 56.774 58.000 0.140 0.000 0.926 72 F CB 1.117 40.161 39.000 0.075 0.000 1.154 72 F HN 0.275 nan 8.300 nan 0.000 0.453 73 L N 4.818 125.898 121.223 -0.239 0.000 2.354 73 L HA 0.422 4.762 4.340 0.000 0.000 0.269 73 L C -0.358 176.363 176.870 -0.249 0.000 1.005 73 L CA -0.927 53.856 54.840 -0.096 0.000 0.819 73 L CB 1.613 43.760 42.059 0.147 0.000 1.311 73 L HN 0.735 nan 8.230 nan 0.000 0.423 74 N N 1.101 119.760 118.700 -0.068 0.000 2.418 74 N HA 0.373 5.113 4.740 0.000 0.000 0.283 74 N C 0.805 176.408 175.510 0.155 0.000 1.267 74 N CA 0.053 53.090 53.050 -0.023 0.000 0.975 74 N CB 0.235 38.725 38.487 0.006 0.000 1.167 74 N HN 0.582 nan 8.380 nan 0.000 0.581 75 A N -0.034 122.862 122.820 0.127 0.000 1.940 75 A HA -0.181 4.139 4.320 0.000 0.000 0.219 75 A C 1.838 179.601 177.584 0.300 0.000 1.176 75 A CA 1.562 53.730 52.037 0.219 0.000 0.631 75 A CB -0.781 18.280 19.000 0.102 0.000 0.814 75 A HN 0.770 nan 8.150 nan 0.000 0.446 76 K N -1.879 118.614 120.400 0.154 0.000 2.365 76 K HA 0.144 4.464 4.320 0.000 0.000 0.199 76 K C 1.147 177.722 176.600 -0.041 0.000 1.045 76 K CA 0.629 56.960 56.287 0.073 0.000 0.962 76 K CB -0.116 32.388 32.500 0.007 0.000 0.759 76 K HN 0.737 nan 8.250 nan 0.000 0.469 77 G N 1.493 110.288 108.800 -0.008 0.000 2.163 77 G HA2 -0.167 3.793 3.960 0.000 0.000 0.213 77 G HA3 -0.167 3.793 3.960 0.000 0.000 0.213 77 G C -0.748 174.007 174.900 -0.241 0.000 0.991 77 G CA -0.270 44.627 45.100 -0.337 0.000 0.653 77 G HN 0.201 nan 8.290 nan 0.000 0.518 78 D N 0.499 120.834 120.400 -0.109 0.000 2.389 78 D HA 0.394 5.034 4.640 0.000 0.000 0.247 78 D C 0.864 177.139 176.300 -0.042 0.000 1.128 78 D CA -0.079 53.872 54.000 -0.082 0.000 0.884 78 D CB 1.778 42.552 40.800 -0.043 0.000 1.194 78 D HN 0.107 nan 8.370 nan 0.000 0.441 79 V N 2.704 122.593 119.914 -0.042 0.000 2.421 79 V HA 0.058 4.178 4.120 0.000 0.000 0.271 79 V C 1.593 177.720 176.094 0.055 0.000 1.031 79 V CA 0.403 62.709 62.300 0.010 0.000 1.032 79 V CB 0.471 32.276 31.823 -0.030 0.000 1.009 79 V HN 0.751 nan 8.190 nan 0.000 0.477 80 T N 1.259 115.881 114.554 0.113 0.000 2.990 80 T HA 0.534 4.884 4.350 0.000 0.000 0.250 80 T C 0.467 175.278 174.700 0.186 0.000 1.041 80 T CA 0.491 62.675 62.100 0.141 0.000 1.010 80 T CB 0.571 69.537 68.868 0.163 0.000 1.003 80 T HN 0.825 nan 8.240 nan 0.000 0.499 81 A N 0.564 123.532 122.820 0.245 0.000 2.475 81 A HA 0.827 5.147 4.320 0.000 0.000 0.301 81 A C -0.644 177.052 177.584 0.187 0.000 1.059 81 A CA -0.687 51.457 52.037 0.179 0.000 0.710 81 A CB 1.957 21.044 19.000 0.145 0.000 1.288 81 A HN 0.416 nan 8.150 nan 0.000 0.408 82 S N -0.338 115.421 115.700 0.098 0.000 2.548 82 S HA 0.496 4.967 4.470 0.000 0.000 0.278 82 S C 0.530 175.073 174.600 -0.095 0.000 1.150 82 S CA 0.413 58.683 58.200 0.116 0.000 0.907 82 S CB 1.221 64.569 63.200 0.246 0.000 1.108 82 S HN 1.759 nan 8.310 nan 0.000 0.459 83 T N 0.434 114.783 114.554 -0.342 0.000 3.081 83 T HA 0.212 4.562 4.350 0.000 0.000 0.255 83 T C 0.592 175.080 174.700 -0.354 0.000 1.113 83 T CA 0.477 62.296 62.100 -0.469 0.000 1.082 83 T CB -0.414 67.846 68.868 -1.013 0.000 0.939 83 T HN 0.582 nan 8.240 nan 0.000 0.506 84 T N 2.603 117.052 114.554 -0.175 0.000 2.799 84 T HA 0.422 4.773 4.350 0.000 0.000 0.286 84 T C -0.338 174.368 174.700 0.010 0.000 0.973 84 T CA -0.618 61.457 62.100 -0.042 0.000 1.035 84 T CB 1.679 70.593 68.868 0.076 0.000 0.932 84 T HN 0.220 nan 8.240 nan 0.000 0.469 85 E N 2.800 123.002 120.200 0.003 0.000 2.491 85 E HA 0.076 4.426 4.350 0.000 0.000 0.250 85 E C -0.769 175.843 176.600 0.019 0.000 1.061 85 E CA 0.095 56.502 56.400 0.012 0.000 0.942 85 E CB -0.100 29.607 29.700 0.012 0.000 0.957 85 E HN 0.459 nan 8.360 nan 0.000 0.480 86 L N 6.261 127.495 121.223 0.019 0.000 2.260 86 L HA 0.164 4.504 4.340 0.000 0.000 0.289 86 L C 1.520 178.393 176.870 0.006 0.000 1.057 86 L CA -0.747 54.100 54.840 0.012 0.000 0.811 86 L CB 0.852 42.917 42.059 0.009 0.000 1.184 86 L HN 0.569 nan 8.230 nan 0.000 0.429 87 K N 0.933 121.335 120.400 0.003 0.000 2.002 87 K HA -0.029 4.291 4.320 0.000 0.000 0.209 87 K C 0.825 177.423 176.600 -0.004 0.000 1.048 87 K CA 1.001 57.288 56.287 0.001 0.000 0.930 87 K CB -0.356 32.145 32.500 0.001 0.000 0.714 87 K HN 0.459 nan 8.250 nan 0.000 0.438 88 T N 0.302 114.850 114.554 -0.009 0.000 2.916 88 T HA 0.389 4.740 4.350 0.000 0.000 0.292 88 T C -1.311 173.377 174.700 -0.021 0.000 1.055 88 T CA -0.959 61.132 62.100 -0.015 0.000 1.009 88 T CB 1.496 70.353 68.868 -0.018 0.000 1.118 88 T HN 0.285 nan 8.240 nan 0.000 0.497 89 K N 2.276 122.662 120.400 -0.024 0.000 2.524 89 K HA 0.334 4.654 4.320 0.000 0.000 0.279 89 K C -1.216 175.355 176.600 -0.049 0.000 0.993 89 K CA 0.061 56.329 56.287 -0.032 0.000 1.030 89 K CB 0.070 32.552 32.500 -0.030 0.000 0.891 89 K HN 0.274 nan 8.250 nan 0.000 0.488 90 V N 4.789 124.664 119.914 -0.063 0.000 2.588 90 V HA 0.390 4.510 4.120 0.000 0.000 0.304 90 V C -0.747 175.276 176.094 -0.119 0.000 1.042 90 V CA -0.970 61.274 62.300 -0.093 0.000 0.877 90 V CB 1.648 33.404 31.823 -0.112 0.000 0.996 90 V HN 0.982 nan 8.190 nan 0.000 0.425 91 N N 3.962 122.573 118.700 -0.149 0.000 2.249 91 N HA 0.530 5.270 4.740 0.000 0.000 0.296 91 N C -0.594 174.750 175.510 -0.276 0.000 1.051 91 N CA -0.517 52.409 53.050 -0.207 0.000 0.815 91 N CB 2.483 40.854 38.487 -0.194 0.000 1.487 91 N HN 0.627 nan 8.380 nan 0.000 0.475 92 L N 2.226 123.208 121.223 -0.403 0.000 3.069 92 L HA 0.330 4.670 4.340 0.000 0.000 0.271 92 L C 1.888 178.260 176.870 -0.830 0.000 1.201 92 L CA -0.074 54.483 54.840 -0.472 0.000 1.015 92 L CB 0.300 42.180 42.059 -0.297 0.000 1.371 92 L HN 0.569 nan 8.230 nan 0.000 0.574 93 A N 0.975 123.185 122.820 -1.018 0.000 2.131 93 A HA -0.222 4.098 4.320 0.000 0.000 0.220 93 A C 1.936 179.151 177.584 -0.614 0.000 1.158 93 A CA 1.917 53.169 52.037 -1.308 0.000 0.665 93 A CB -0.341 18.163 19.000 -0.827 0.000 0.795 93 A HN 0.617 nan 8.150 nan 0.000 0.460 94 D N -0.824 119.305 120.400 -0.452 0.000 2.289 94 D HA -0.064 4.576 4.640 0.000 0.000 0.207 94 D C 0.379 176.491 176.300 -0.313 0.000 0.966 94 D CA -0.008 53.816 54.000 -0.295 0.000 0.868 94 D CB -0.315 40.346 40.800 -0.231 0.000 0.943 94 D HN 0.124 nan 8.370 nan 0.000 0.514 95 R N 1.414 121.635 120.500 -0.464 0.000 2.623 95 R HA 0.081 4.421 4.340 0.000 0.000 0.271 95 R C 1.510 177.526 176.300 -0.472 0.000 1.043 95 R CA 0.141 55.880 56.100 -0.601 0.000 1.083 95 R CB 0.510 30.119 30.300 -1.153 0.000 0.974 95 R HN 0.180 nan 8.270 nan 0.000 0.436 96 S N 2.040 117.550 115.700 -0.316 0.000 2.453 96 S HA -0.141 4.329 4.470 0.000 0.000 0.231 96 S C 1.709 176.272 174.600 -0.063 0.000 1.005 96 S CA 0.877 58.995 58.200 -0.136 0.000 0.949 96 S CB -0.419 62.750 63.200 -0.050 0.000 0.774 96 S HN 0.701 nan 8.310 nan 0.000 0.510 97 F N 1.379 121.337 119.950 0.014 0.000 2.186 97 F HA 0.163 4.690 4.527 0.000 0.000 0.299 97 F C 1.851 177.663 175.800 0.020 0.000 1.090 97 F CA 0.032 58.053 58.000 0.035 0.000 1.307 97 F CB -1.079 37.962 39.000 0.067 0.000 1.019 97 F HN 0.177 nan 8.300 nan 0.000 0.489 98 F N 1.374 120.978 119.950 -0.577 0.000 2.075 98 F HA -0.094 4.434 4.527 0.000 0.000 0.297 98 F C 2.173 177.826 175.800 -0.245 0.000 1.113 98 F CA 1.868 59.601 58.000 -0.445 0.000 1.218 98 F CB -0.494 38.095 39.000 -0.685 0.000 0.984 98 F HN -0.032 nan 8.300 nan 0.000 0.472 99 I N 0.391 120.960 120.570 -0.002 0.000 2.208 99 I HA -0.335 3.835 4.170 0.000 0.000 0.245 99 I C 2.548 178.637 176.117 -0.048 0.000 1.097 99 I CA 1.677 62.973 61.300 -0.005 0.000 1.363 99 I CB -0.577 37.427 38.000 0.006 0.000 1.051 99 I HN 0.132 nan 8.210 nan 0.000 0.413 100 K N 1.013 121.404 120.400 -0.015 0.000 2.057 100 K HA -0.161 4.159 4.320 0.000 0.000 0.206 100 K C 2.261 178.867 176.600 0.009 0.000 1.050 100 K CA 1.378 57.673 56.287 0.013 0.000 0.935 100 K CB -0.117 32.414 32.500 0.052 0.000 0.715 100 K HN 0.296 nan 8.250 nan 0.000 0.439 101 A N 1.967 124.798 122.820 0.019 0.000 1.883 101 A HA -0.227 4.093 4.320 0.000 0.000 0.217 101 A C 2.073 179.678 177.584 0.035 0.000 1.186 101 A CA 1.833 53.906 52.037 0.059 0.000 0.624 101 A CB -0.532 18.562 19.000 0.156 0.000 0.822 101 A HN 0.326 nan 8.150 nan 0.000 0.444 102 K N -0.331 120.013 120.400 -0.093 0.000 2.026 102 K HA -0.241 4.079 4.320 0.000 0.000 0.208 102 K C 2.083 178.662 176.600 -0.036 0.000 1.048 102 K CA 1.966 58.211 56.287 -0.071 0.000 0.929 102 K CB -0.159 32.205 32.500 -0.228 0.000 0.713 102 K HN 0.461 nan 8.250 nan 0.000 0.439 103 E N 0.447 120.626 120.200 -0.035 0.000 2.028 103 E HA -0.144 4.207 4.350 0.000 0.000 0.191 103 E C 1.762 178.356 176.600 -0.010 0.000 0.988 103 E CA 2.599 58.990 56.400 -0.016 0.000 0.799 103 E CB -0.469 29.225 29.700 -0.010 0.000 0.755 103 E HN 0.442 nan 8.360 nan 0.000 0.447 104 T N -1.936 112.615 114.554 -0.004 0.000 3.043 104 T HA 0.016 4.366 4.350 0.000 0.000 0.263 104 T C 0.702 175.398 174.700 -0.006 0.000 1.094 104 T CA 0.678 62.778 62.100 -0.001 0.000 1.127 104 T CB -0.319 68.554 68.868 0.008 0.000 0.905 104 T HN 0.312 nan 8.240 nan 0.000 0.490 105 K N 0.268 120.661 120.400 -0.011 0.000 3.130 105 K HA -0.141 4.179 4.320 0.000 0.000 0.282 105 K C -0.377 176.212 176.600 -0.017 0.000 1.145 105 K CA 0.773 57.043 56.287 -0.027 0.000 0.831 105 K CB -1.179 31.298 32.500 -0.039 0.000 1.226 105 K HN 0.373 nan 8.250 nan 0.000 0.478 106 K N 0.791 121.193 120.400 0.003 0.000 2.281 106 K HA 0.330 4.650 4.320 0.000 0.000 0.242 106 K C 0.147 176.764 176.600 0.027 0.000 0.971 106 K CA -0.612 55.680 56.287 0.009 0.000 0.834 106 K CB 1.381 33.886 32.500 0.008 0.000 1.181 106 K HN -0.061 nan 8.250 nan 0.000 0.435 107 T N 0.859 115.427 114.554 0.024 0.000 2.946 107 T HA 0.141 4.492 4.350 0.000 0.000 0.312 107 T C 0.145 174.871 174.700 0.044 0.000 1.066 107 T CA -0.068 62.053 62.100 0.035 0.000 1.138 107 T CB 0.225 69.105 68.868 0.020 0.000 1.014 107 T HN 0.147 nan 8.240 nan 0.000 0.544 108 V N 4.360 124.310 119.914 0.060 0.000 2.735 108 V HA 0.493 4.614 4.120 0.000 0.000 0.310 108 V C -0.355 175.768 176.094 0.049 0.000 1.061 108 V CA -0.988 61.356 62.300 0.073 0.000 0.913 108 V CB 2.050 33.953 31.823 0.134 0.000 1.005 108 V HN 0.695 nan 8.190 nan 0.000 0.428 109 I N 3.164 123.767 120.570 0.055 0.000 2.404 109 I HA 0.486 4.656 4.170 0.000 0.000 0.293 109 I C 0.471 176.653 176.117 0.109 0.000 0.992 109 I CA -0.151 61.186 61.300 0.061 0.000 1.149 109 I CB 1.830 39.857 38.000 0.045 0.000 1.315 109 I HN 0.767 nan 8.210 nan 0.000 0.446 110 S N 3.814 119.617 115.700 0.172 0.000 2.693 110 S HA 0.401 4.871 4.470 0.000 0.000 0.276 110 S C -0.293 174.491 174.600 0.306 0.000 1.192 110 S CA -0.588 57.785 58.200 0.287 0.000 0.994 110 S CB 2.265 65.725 63.200 0.433 0.000 1.012 110 S HN 0.603 nan 8.310 nan 0.000 0.550 111 D N 0.625 121.238 120.400 0.356 0.000 2.411 111 D HA 0.342 4.982 4.640 0.000 0.000 0.251 111 D C 0.252 176.940 176.300 0.646 0.000 1.201 111 D CA -0.158 54.120 54.000 0.464 0.000 0.996 111 D CB 1.073 42.118 40.800 0.408 0.000 1.101 111 D HN 0.726 nan 8.370 nan 0.000 0.504 112 S N 0.030 116.144 115.700 0.690 0.000 2.579 112 S HA 0.467 4.937 4.470 0.000 0.000 0.275 112 S C -0.339 174.563 174.600 0.503 0.000 1.345 112 S CA -0.121 58.398 58.200 0.531 0.000 1.031 112 S CB 0.214 63.606 63.200 0.321 0.000 0.892 112 S HN 0.559 nan 8.310 nan 0.000 0.529 113 Y N -2.360 118.095 120.300 0.257 0.000 2.814 113 Y HA 0.626 5.176 4.550 0.000 0.000 0.348 113 Y C -1.200 174.798 175.900 0.165 0.000 1.245 113 Y CA -1.326 56.885 58.100 0.186 0.000 1.086 113 Y CB 0.329 38.900 38.460 0.185 0.000 1.373 113 Y HN 0.558 nan 8.280 nan 0.000 0.451 114 S N 1.908 117.751 115.700 0.238 0.000 2.475 114 S HA 0.438 4.908 4.470 0.000 0.000 0.281 114 S C -0.420 174.271 174.600 0.151 0.000 1.198 114 S CA -0.509 57.758 58.200 0.112 0.000 1.063 114 S CB 0.658 63.937 63.200 0.132 0.000 0.972 114 S HN 0.831 nan 8.310 nan 0.000 0.486 115 S N 2.603 118.310 115.700 0.011 0.000 2.549 115 S HA 0.163 4.633 4.470 0.000 0.000 0.286 115 S C 1.000 175.672 174.600 0.120 0.000 1.314 115 S CA -0.623 57.628 58.200 0.084 0.000 1.062 115 S CB 0.636 63.859 63.200 0.038 0.000 0.865 115 S HN 0.733 nan 8.310 nan 0.000 0.498 116 R N 1.759 122.343 120.500 0.139 0.000 2.120 116 R HA -0.022 4.319 4.340 0.000 0.000 0.234 116 R C 1.479 177.788 176.300 0.015 0.000 1.123 116 R CA 1.649 57.784 56.100 0.058 0.000 0.975 116 R CB -0.487 29.823 30.300 0.018 0.000 0.866 116 R HN 0.846 nan 8.270 nan 0.000 0.446 117 I N -1.265 119.304 120.570 -0.002 0.000 2.494 117 I HA -0.096 4.074 4.170 0.000 0.000 0.250 117 I C 1.957 178.094 176.117 0.033 0.000 1.112 117 I CA 1.481 62.773 61.300 -0.014 0.000 1.438 117 I CB 0.074 38.028 38.000 -0.078 0.000 1.111 117 I HN 0.277 nan 8.210 nan 0.000 0.431 118 T N -3.029 111.559 114.554 0.056 0.000 2.985 118 T HA 0.325 4.675 4.350 0.000 0.000 0.254 118 T C 1.485 176.216 174.700 0.052 0.000 1.021 118 T CA 0.273 62.410 62.100 0.062 0.000 0.957 118 T CB 0.302 69.221 68.868 0.084 0.000 1.047 118 T HN 0.369 nan 8.240 nan 0.000 0.511 119 G N 1.923 110.753 108.800 0.050 0.000 2.338 119 G HA2 -0.178 3.782 3.960 0.000 0.000 0.296 119 G HA3 -0.178 3.782 3.960 0.000 0.000 0.296 119 G C -0.346 174.581 174.900 0.045 0.000 1.040 119 G CA 0.029 45.158 45.100 0.048 0.000 1.004 119 G HN 0.651 nan 8.290 nan 0.000 0.509 120 Q N -0.982 118.844 119.800 0.043 0.000 2.433 120 Q HA 0.495 4.835 4.340 0.000 0.000 0.279 120 Q C -2.655 173.360 176.000 0.024 0.000 1.105 120 Q CA -1.866 53.961 55.803 0.041 0.000 0.815 120 Q CB 2.611 31.379 28.738 0.050 0.000 1.403 120 Q HN 0.180 nan 8.270 nan 0.000 0.435 121 P HA 0.362 nan 4.420 nan 0.000 0.275 121 P C -0.612 176.711 177.300 0.038 0.000 1.227 121 P CA -0.044 63.074 63.100 0.030 0.000 0.781 121 P CB 0.469 32.205 31.700 0.060 0.000 0.906 122 I N -0.864 119.700 120.570 -0.010 0.000 3.066 122 I HA 0.714 4.884 4.170 0.000 0.000 0.307 122 I C -1.371 174.830 176.117 0.140 0.000 1.366 122 I CA -1.497 59.820 61.300 0.027 0.000 0.972 122 I CB 2.129 40.040 38.000 -0.148 0.000 1.307 122 I HN 0.287 nan 8.210 nan 0.000 0.470 123 F N 0.593 120.585 119.950 0.070 0.000 2.611 123 F HA 0.941 5.468 4.527 0.000 0.000 0.324 123 F C -0.516 175.324 175.800 0.067 0.000 1.061 123 F CA -0.567 57.511 58.000 0.129 0.000 0.954 123 F CB 1.918 41.059 39.000 0.235 0.000 1.301 123 F HN 0.734 nan 8.300 nan 0.000 0.482 124 T N 0.198 114.742 114.554 -0.016 0.000 2.893 124 T HA 0.708 5.058 4.350 0.000 0.000 0.291 124 T C -1.051 173.484 174.700 -0.275 0.000 1.028 124 T CA -0.683 61.253 62.100 -0.273 0.000 0.995 124 T CB 1.561 70.228 68.868 -0.335 0.000 1.051 124 T HN 0.730 nan 8.240 nan 0.000 0.470 125 I N 2.233 122.647 120.570 -0.260 0.000 2.339 125 I HA 0.481 4.651 4.170 0.000 0.000 0.290 125 I C -0.089 175.940 176.117 -0.147 0.000 0.994 125 I CA -0.776 60.434 61.300 -0.151 0.000 1.191 125 I CB 1.359 39.310 38.000 -0.082 0.000 1.343 125 I HN 0.782 nan 8.210 nan 0.000 0.458 126 C N 7.550 126.787 119.300 -0.105 0.000 2.364 126 C HA 0.686 5.146 4.460 0.000 0.000 0.324 126 C C -0.413 174.630 174.990 0.089 0.000 1.234 126 C CA -0.295 58.719 59.018 -0.007 0.000 1.417 126 C CB 0.593 28.341 27.740 0.014 0.000 2.101 126 C HN 0.560 nan 8.230 nan 0.000 0.466 127 V N 8.963 128.945 119.914 0.114 0.000 2.378 127 V HA 0.427 4.547 4.120 0.000 0.000 0.288 127 V C -2.126 174.012 176.094 0.072 0.000 1.016 127 V CA -1.333 61.016 62.300 0.082 0.000 0.840 127 V CB 1.733 33.586 31.823 0.050 0.000 0.994 127 V HN 0.771 nan 8.190 nan 0.000 0.431 128 P HA 0.159 nan 4.420 nan 0.000 0.271 128 P C -0.600 176.587 177.300 -0.189 0.000 1.216 128 P CA 0.066 63.031 63.100 -0.225 0.000 0.776 128 P CB 1.101 32.685 31.700 -0.193 0.000 0.881 129 V N 4.929 124.681 119.914 -0.269 0.000 2.435 129 V HA 0.502 4.622 4.120 0.000 0.000 0.290 129 V C -1.023 174.978 176.094 -0.154 0.000 1.030 129 V CA -0.636 61.589 62.300 -0.126 0.000 0.881 129 V CB 0.519 32.349 31.823 0.012 0.000 0.983 129 V HN 0.278 nan 8.190 nan 0.000 0.445 130 L N 4.296 125.465 121.223 -0.091 0.000 2.330 130 L HA 0.616 4.956 4.340 0.000 0.000 0.271 130 L C 0.131 176.973 176.870 -0.047 0.000 1.013 130 L CA -0.940 53.851 54.840 -0.082 0.000 0.816 130 L CB 1.726 43.744 42.059 -0.067 0.000 1.287 130 L HN 0.584 nan 8.230 nan 0.000 0.435 131 D N 0.031 120.404 120.400 -0.044 0.000 2.349 131 D HA -0.020 4.620 4.640 0.000 0.000 0.239 131 D C 1.059 177.346 176.300 -0.022 0.000 1.315 131 D CA 0.327 54.311 54.000 -0.027 0.000 0.937 131 D CB 0.933 41.717 40.800 -0.026 0.000 1.133 131 D HN 0.614 nan 8.370 nan 0.000 0.489 132 S N -0.435 115.257 115.700 -0.015 0.000 2.501 132 S HA 0.018 4.488 4.470 0.000 0.000 0.220 132 S C 1.169 175.762 174.600 -0.012 0.000 0.997 132 S CA 0.487 58.679 58.200 -0.012 0.000 0.919 132 S CB 0.135 63.331 63.200 -0.008 0.000 0.778 132 S HN 0.302 nan 8.310 nan 0.000 0.523 133 K N 0.690 121.082 120.400 -0.014 0.000 2.397 133 K HA 0.365 4.685 4.320 0.000 0.000 0.202 133 K C -0.011 176.578 176.600 -0.018 0.000 1.022 133 K CA -0.264 56.015 56.287 -0.014 0.000 1.141 133 K CB 0.127 32.620 32.500 -0.011 0.000 0.857 133 K HN 0.219 nan 8.250 nan 0.000 0.514 134 R N -0.272 120.214 120.500 -0.024 0.000 3.936 134 R HA -0.163 4.178 4.340 0.000 0.000 0.366 134 R C -1.101 175.176 176.300 -0.039 0.000 1.158 134 R CA 0.440 56.522 56.100 -0.031 0.000 0.969 134 R CB -2.507 27.779 30.300 -0.025 0.000 1.504 134 R HN 0.346 nan 8.270 nan 0.000 0.538 135 N N 0.366 119.043 118.700 -0.039 0.000 2.513 135 N HA 0.210 4.950 4.740 0.000 0.000 0.268 135 N C -0.008 175.454 175.510 -0.079 0.000 1.180 135 N CA -0.284 52.737 53.050 -0.047 0.000 0.948 135 N CB 1.038 39.505 38.487 -0.033 0.000 1.083 135 N HN -0.095 nan 8.380 nan 0.000 0.455 136 V N 1.983 121.832 119.914 -0.109 0.000 2.446 136 V HA 0.003 4.123 4.120 0.000 0.000 0.276 136 V C 1.463 177.444 176.094 -0.188 0.000 1.030 136 V CA 0.376 62.551 62.300 -0.209 0.000 1.033 136 V CB 0.266 31.932 31.823 -0.261 0.000 0.993 136 V HN 0.962 nan 8.190 nan 0.000 0.477 137 T N -0.203 114.229 114.554 -0.204 0.000 3.000 137 T HA 0.230 4.580 4.350 0.000 0.000 0.248 137 T C 0.328 174.918 174.700 -0.184 0.000 1.034 137 T CA 0.044 62.067 62.100 -0.129 0.000 1.060 137 T CB 0.472 69.304 68.868 -0.060 0.000 0.983 137 T HN 0.633 nan 8.240 nan 0.000 0.482 138 D N -0.640 119.540 120.400 -0.366 0.000 2.664 138 D HA 0.413 5.053 4.640 0.000 0.000 0.292 138 D C -1.843 174.026 176.300 -0.719 0.000 1.214 138 D CA -0.553 53.168 54.000 -0.464 0.000 0.932 138 D CB 1.726 42.200 40.800 -0.543 0.000 1.420 138 D HN 0.198 nan 8.370 nan 0.000 0.471 139 Y N 0.166 120.261 120.300 -0.342 0.000 2.396 139 Y HA 0.365 4.916 4.550 0.000 0.000 0.332 139 Y C -0.357 175.527 175.900 -0.028 0.000 1.034 139 Y CA -0.837 57.200 58.100 -0.105 0.000 1.057 139 Y CB 1.764 40.236 38.460 0.019 0.000 1.220 139 Y HN 0.050 nan 8.280 nan 0.000 0.440 140 L N 4.032 125.409 121.223 0.257 0.000 2.326 140 L HA 0.658 4.999 4.340 0.000 0.000 0.278 140 L C -0.700 176.292 176.870 0.202 0.000 1.092 140 L CA -0.812 54.200 54.840 0.286 0.000 0.810 140 L CB 0.974 43.155 42.059 0.203 0.000 1.153 140 L HN 0.383 nan 8.230 nan 0.000 0.439 141 V N 2.815 122.835 119.914 0.177 0.000 2.482 141 V HA 0.597 4.717 4.120 0.000 0.000 0.295 141 V C -0.202 175.904 176.094 0.021 0.000 1.026 141 V CA -0.578 61.798 62.300 0.127 0.000 0.856 141 V CB 1.682 33.671 31.823 0.276 0.000 1.001 141 V HN 0.810 nan 8.190 nan 0.000 0.424 142 A N 4.048 126.828 122.820 -0.066 0.000 2.273 142 A HA 0.905 5.225 4.320 0.000 0.000 0.315 142 A C 0.082 177.621 177.584 -0.075 0.000 1.256 142 A CA -0.283 51.675 52.037 -0.133 0.000 0.851 142 A CB 1.079 20.030 19.000 -0.081 0.000 1.172 142 A HN 1.281 nan 8.150 nan 0.000 0.508 143 A N 3.883 126.697 122.820 -0.009 0.000 2.271 143 A HA 0.670 4.990 4.320 0.000 0.000 0.317 143 A C -0.203 177.393 177.584 0.020 0.000 1.245 143 A CA -0.444 51.587 52.037 -0.011 0.000 0.857 143 A CB 0.214 19.293 19.000 0.131 0.000 1.175 143 A HN 0.693 nan 8.150 nan 0.000 0.512 144 I N 2.124 122.555 120.570 -0.232 0.000 2.353 144 I HA 0.170 4.340 4.170 0.000 0.000 0.293 144 I C 0.191 176.312 176.117 0.006 0.000 0.992 144 I CA -0.222 60.964 61.300 -0.190 0.000 1.268 144 I CB 1.332 39.051 38.000 -0.468 0.000 1.387 144 I HN 0.716 nan 8.210 nan 0.000 0.478 145 Q N 5.123 124.964 119.800 0.068 0.000 2.281 145 Q HA 0.195 4.535 4.340 0.000 0.000 0.267 145 Q C 1.083 177.224 176.000 0.235 0.000 1.053 145 Q CA -0.076 55.809 55.803 0.136 0.000 0.905 145 Q CB 1.417 30.222 28.738 0.112 0.000 1.195 145 Q HN 0.592 nan 8.270 nan 0.000 0.398 146 I N 1.936 122.662 120.570 0.260 0.000 2.264 146 I HA -0.323 3.847 4.170 0.000 0.000 0.248 146 I C 1.629 177.771 176.117 0.042 0.000 1.111 146 I CA 1.253 62.713 61.300 0.267 0.000 1.382 146 I CB -0.020 38.141 38.000 0.269 0.000 1.060 146 I HN 0.694 nan 8.210 nan 0.000 0.418 147 D N -0.248 120.164 120.400 0.021 0.000 2.182 147 D HA -0.272 4.368 4.640 0.000 0.000 0.201 147 D C 1.977 178.227 176.300 -0.084 0.000 0.986 147 D CA 1.120 55.076 54.000 -0.072 0.000 0.847 147 D CB -0.120 40.674 40.800 -0.009 0.000 0.942 147 D HN 0.416 nan 8.370 nan 0.000 0.467 148 Y N 0.673 120.916 120.300 -0.095 0.000 2.224 148 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 148 Y C 1.854 177.675 175.900 -0.131 0.000 1.146 148 Y CA 1.341 59.384 58.100 -0.095 0.000 1.182 148 Y CB -0.193 38.232 38.460 -0.059 0.000 0.983 148 Y HN -0.011 nan 8.280 nan 0.000 0.524 149 L N 0.462 121.638 121.223 -0.079 0.000 2.017 149 L HA -0.247 4.093 4.340 0.000 0.000 0.208 149 L C 2.617 179.128 176.870 -0.599 0.000 1.073 149 L CA 2.071 56.791 54.840 -0.199 0.000 0.745 149 L CB -0.740 41.377 42.059 0.096 0.000 0.894 149 L HN 0.164 nan 8.230 nan 0.000 0.432 150 K N 0.429 120.214 120.400 -1.025 0.000 2.063 150 K HA -0.196 4.124 4.320 0.000 0.000 0.208 150 K C 1.872 178.145 176.600 -0.546 0.000 1.048 150 K CA 1.774 57.343 56.287 -1.197 0.000 0.928 150 K CB 0.010 31.876 32.500 -1.058 0.000 0.713 150 K HN 0.261 nan 8.250 nan 0.000 0.442 151 N N 1.062 119.511 118.700 -0.420 0.000 2.188 151 N HA -0.124 4.616 4.740 0.000 0.000 0.184 151 N C 1.800 177.122 175.510 -0.314 0.000 1.018 151 N CA 0.872 53.738 53.050 -0.307 0.000 0.858 151 N CB -0.237 38.100 38.487 -0.250 0.000 0.989 151 N HN 0.182 nan 8.380 nan 0.000 0.426 152 L N 0.423 121.396 121.223 -0.417 0.000 2.012 152 L HA -0.166 4.175 4.340 0.000 0.000 0.210 152 L C 1.825 178.580 176.870 -0.192 0.000 1.073 152 L CA 0.910 55.558 54.840 -0.320 0.000 0.748 152 L CB -0.342 41.513 42.059 -0.338 0.000 0.891 152 L HN 0.128 nan 8.230 nan 0.000 0.431 153 I N -0.180 120.243 120.570 -0.244 0.000 2.142 153 I HA -0.313 3.857 4.170 0.000 0.000 0.240 153 I C 2.225 178.211 176.117 -0.219 0.000 1.078 153 I CA 1.671 62.767 61.300 -0.340 0.000 1.343 153 I CB -1.626 36.180 38.000 -0.324 0.000 1.046 153 I HN 0.350 nan 8.210 nan 0.000 0.405 154 N N 0.726 119.314 118.700 -0.186 0.000 2.104 154 N HA -0.219 4.522 4.740 0.000 0.000 0.190 154 N C 1.831 177.291 175.510 -0.082 0.000 1.024 154 N CA 0.932 53.908 53.050 -0.124 0.000 0.853 154 N CB -0.095 38.313 38.487 -0.131 0.000 1.008 154 N HN 0.150 nan 8.380 nan 0.000 0.424 155 L N 0.333 121.501 121.223 -0.091 0.000 2.043 155 L HA -0.120 4.220 4.340 0.000 0.000 0.212 155 L C 1.871 178.732 176.870 -0.014 0.000 1.075 155 L CA 1.567 56.372 54.840 -0.059 0.000 0.752 155 L CB -0.655 41.357 42.059 -0.079 0.000 0.891 155 L HN 0.329 nan 8.230 nan 0.000 0.432 156 L N -1.504 119.737 121.223 0.030 0.000 2.095 156 L HA 0.044 4.384 4.340 0.000 0.000 0.204 156 L C 0.841 177.765 176.870 0.090 0.000 1.080 156 L CA 1.158 56.050 54.840 0.088 0.000 0.759 156 L CB -0.579 41.601 42.059 0.202 0.000 0.914 156 L HN 0.292 nan 8.230 nan 0.000 0.439 157 S N 0.020 115.780 115.700 0.100 0.000 2.062 157 S HA 0.267 4.737 4.470 0.000 0.000 0.163 157 S C -1.817 172.787 174.600 0.007 0.000 1.612 157 S CA -0.763 57.486 58.200 0.081 0.000 1.251 157 S CB 1.138 64.446 63.200 0.180 0.000 1.174 157 S HN 0.097 nan 8.310 nan 0.000 0.428 158 P HA 0.048 nan 4.420 nan 0.000 0.226 158 P C 0.346 177.606 177.300 -0.065 0.000 1.153 158 P CA 0.866 63.943 63.100 -0.038 0.000 0.777 158 P CB 0.191 31.875 31.700 -0.027 0.000 0.794 159 D N -1.061 119.310 120.400 -0.048 0.000 2.479 159 D HA 0.093 4.734 4.640 0.000 0.000 0.218 159 D C 0.302 176.553 176.300 -0.082 0.000 1.177 159 D CA 0.185 54.136 54.000 -0.082 0.000 0.830 159 D CB 1.191 42.013 40.800 0.038 0.000 1.014 159 D HN 0.069 nan 8.370 nan 0.000 0.503 160 V N -1.342 118.550 119.914 -0.037 0.000 2.975 160 V HA 0.501 4.621 4.120 0.000 0.000 0.318 160 V C -0.488 175.626 176.094 0.034 0.000 1.077 160 V CA -1.013 61.314 62.300 0.044 0.000 1.000 160 V CB 1.767 33.646 31.823 0.095 0.000 1.066 160 V HN -0.094 nan 8.190 nan 0.000 0.452 161 Y N 2.352 122.646 120.300 -0.010 0.000 2.313 161 Y HA 0.772 5.322 4.550 0.000 0.000 0.332 161 Y C -0.361 175.623 175.900 0.140 0.000 1.071 161 Y CA -1.070 57.026 58.100 -0.007 0.000 1.169 161 Y CB 1.030 39.438 38.460 -0.085 0.000 1.192 161 Y HN 0.656 nan 8.280 nan 0.000 0.487 162 I N 5.567 125.837 120.570 -0.500 0.000 2.569 162 I HA 0.317 4.487 4.170 0.000 0.000 0.290 162 I C -0.995 174.792 176.117 -0.550 0.000 1.088 162 I CA -0.695 60.404 61.300 -0.334 0.000 1.047 162 I CB 2.248 40.142 38.000 -0.178 0.000 1.237 162 I HN 0.526 nan 8.210 nan 0.000 0.421 163 E N 4.575 124.551 120.200 -0.374 0.000 2.212 163 E HA 0.652 5.002 4.350 0.000 0.000 0.268 163 E C -1.416 174.926 176.600 -0.429 0.000 0.902 163 E CA -0.816 55.359 56.400 -0.376 0.000 0.779 163 E CB 3.094 32.699 29.700 -0.158 0.000 1.172 163 E HN 0.228 nan 8.360 nan 0.000 0.409 164 V N 3.278 122.807 119.914 -0.641 0.000 2.444 164 V HA 0.388 4.508 4.120 0.000 0.000 0.294 164 V C -0.543 175.190 176.094 -0.602 0.000 1.022 164 V CA -0.727 61.150 62.300 -0.706 0.000 0.850 164 V CB 1.678 32.827 31.823 -1.123 0.000 0.992 164 V HN 0.384 nan 8.190 nan 0.000 0.426 165 V N 4.913 124.567 119.914 -0.433 0.000 2.638 165 V HA 0.466 4.586 4.120 0.000 0.000 0.306 165 V C -0.125 175.830 176.094 -0.231 0.000 1.052 165 V CA -0.873 61.241 62.300 -0.311 0.000 0.885 165 V CB 2.322 34.030 31.823 -0.192 0.000 0.999 165 V HN 1.051 nan 8.190 nan 0.000 0.424 166 N N 4.601 123.202 118.700 -0.165 0.000 2.327 166 N HA 0.055 4.795 4.740 0.000 0.000 0.257 166 N C 1.178 176.785 175.510 0.162 0.000 1.281 166 N CA -0.283 52.831 53.050 0.106 0.000 0.942 166 N CB 0.298 38.913 38.487 0.214 0.000 1.199 166 N HN 0.640 nan 8.380 nan 0.000 0.532 167 Q N -0.773 119.195 119.800 0.280 0.000 2.234 167 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 167 Q C -0.345 175.750 176.000 0.159 0.000 0.980 167 Q CA 1.810 57.776 55.803 0.273 0.000 0.869 167 Q CB -0.482 28.383 28.738 0.211 0.000 0.912 167 Q HN 0.709 nan 8.270 nan 0.000 0.436 168 D N -0.235 120.235 120.400 0.116 0.000 2.369 168 D HA 0.208 4.848 4.640 0.000 0.000 0.211 168 D C 0.607 176.938 176.300 0.051 0.000 1.077 168 D CA 0.777 54.823 54.000 0.077 0.000 0.842 168 D CB 0.864 41.706 40.800 0.069 0.000 0.947 168 D HN 0.521 nan 8.370 nan 0.000 0.509 169 G N 1.886 110.709 108.800 0.039 0.000 2.179 169 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 169 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 169 G C 0.489 175.379 174.900 -0.016 0.000 0.990 169 G CA -0.013 45.092 45.100 0.008 0.000 0.646 169 G HN 0.298 nan 8.290 nan 0.000 0.517 173 F N 1.137 120.908 119.950 -0.299 0.000 2.741 173 F HA 0.891 5.418 4.527 0.000 0.000 0.311 173 F C -0.985 174.694 175.800 -0.201 0.000 1.149 173 F CA -1.141 56.738 58.000 -0.202 0.000 0.930 173 F CB 1.088 39.982 39.000 -0.177 0.000 1.312 173 F HN 0.084 nan 8.300 nan 0.000 0.450 174 A N 0.936 123.826 122.820 0.116 0.000 2.384 174 A HA 0.862 5.183 4.320 0.000 0.000 0.312 174 A C -1.079 176.559 177.584 0.091 0.000 1.113 174 A CA -0.480 51.536 52.037 -0.034 0.000 0.779 174 A CB 1.552 20.511 19.000 -0.069 0.000 1.307 174 A HN 1.325 nan 8.150 nan 0.000 0.436 175 S N -0.011 115.650 115.700 -0.064 0.000 2.571 175 S HA 0.713 5.183 4.470 0.000 0.000 0.284 175 S C -0.062 174.508 174.600 -0.051 0.000 1.128 175 S CA 0.769 58.949 58.200 -0.033 0.000 0.970 175 S CB 0.678 63.860 63.200 -0.031 0.000 1.039 175 S HN 2.815 nan 8.310 nan 0.000 0.485 176 G N 3.521 112.324 108.800 0.005 0.000 2.710 176 G HA2 -0.071 3.889 3.960 0.000 0.000 0.668 176 G HA3 -0.071 3.889 3.960 0.000 0.000 0.668 176 G C -1.497 173.474 174.900 0.118 0.000 1.320 176 G CA -0.894 44.208 45.100 0.003 0.000 0.860 176 G HN 0.769 nan 8.290 nan 0.000 0.538 177 Q N -0.061 119.710 119.800 -0.049 0.000 2.288 177 Q HA 0.572 4.912 4.340 0.000 0.000 0.258 177 Q C 1.495 177.386 176.000 -0.182 0.000 0.957 177 Q CA 0.392 56.160 55.803 -0.058 0.000 0.919 177 Q CB 1.202 29.917 28.738 -0.039 0.000 1.185 177 Q HN 1.292 nan 8.270 nan 0.000 0.408 178 A N 2.740 125.263 122.820 -0.495 0.000 1.972 178 A HA -0.199 4.121 4.320 0.000 0.000 0.219 178 A C 1.988 179.254 177.584 -0.530 0.000 1.169 178 A CA 1.833 53.201 52.037 -1.114 0.000 0.635 178 A CB -0.384 18.086 19.000 -0.884 0.000 0.810 178 A HN 0.791 nan 8.150 nan 0.000 0.446 179 S N -0.358 115.210 115.700 -0.219 0.000 2.420 179 S HA -0.283 4.187 4.470 0.000 0.000 0.237 179 S C 1.671 176.246 174.600 -0.043 0.000 1.023 179 S CA 1.500 59.641 58.200 -0.099 0.000 0.991 179 S CB -1.137 62.048 63.200 -0.026 0.000 0.792 179 S HN 0.774 nan 8.310 nan 0.000 0.488 180 H N 1.136 120.114 119.070 -0.154 0.000 2.457 180 H HA 0.117 4.673 4.556 0.000 0.000 0.294 180 H C 2.427 177.715 175.328 -0.066 0.000 1.064 180 H CA 1.008 57.017 56.048 -0.065 0.000 1.330 180 H CB -0.166 29.602 29.762 0.011 0.000 1.395 180 H HN 0.642 nan 8.280 nan 0.000 0.541 181 A N 1.146 123.909 122.820 -0.094 0.000 2.167 181 A HA -0.067 4.253 4.320 0.000 0.000 0.214 181 A C 1.070 178.596 177.584 -0.097 0.000 1.151 181 A CA -0.084 51.843 52.037 -0.184 0.000 0.735 181 A CB -0.196 18.354 19.000 -0.750 0.000 0.802 181 A HN 0.368 nan 8.150 nan 0.000 0.467 182 E N 0.576 120.715 120.200 -0.102 0.000 2.694 182 E HA -0.038 4.312 4.350 0.000 0.000 0.250 182 E C -0.163 176.434 176.600 -0.004 0.000 0.963 182 E CA 0.562 56.926 56.400 -0.060 0.000 0.949 182 E CB -0.016 29.645 29.700 -0.065 0.000 0.911 182 E HN 0.351 nan 8.360 nan 0.000 0.500 183 D N 2.373 122.781 120.400 0.013 0.000 3.041 183 D HA -0.168 4.472 4.640 0.000 0.000 0.220 183 D C -1.172 175.172 176.300 0.074 0.000 1.157 183 D CA 0.942 54.964 54.000 0.036 0.000 0.876 183 D CB -0.389 40.425 40.800 0.022 0.000 1.107 183 D HN 0.361 nan 8.370 nan 0.000 0.422 184 Q N 0.165 120.039 119.800 0.124 0.000 2.342 184 Q HA 0.442 4.783 4.340 0.000 0.000 0.267 184 Q C -0.151 176.000 176.000 0.252 0.000 1.038 184 Q CA -0.620 55.299 55.803 0.193 0.000 0.832 184 Q CB 1.938 30.838 28.738 0.269 0.000 1.323 184 Q HN 0.237 nan 8.270 nan 0.000 0.448 185 K N 3.048 123.536 120.400 0.146 0.000 2.185 185 K HA 0.439 4.759 4.320 0.000 0.000 0.269 185 K C -2.318 174.234 176.600 -0.079 0.000 0.987 185 K CA -1.672 54.654 56.287 0.065 0.000 0.865 185 K CB 1.000 33.520 32.500 0.032 0.000 1.090 185 K HN 0.261 nan 8.250 nan 0.000 0.450 186 P HA 0.061 nan 4.420 nan 0.000 0.278 186 P C -0.717 176.417 177.300 -0.276 0.000 1.238 186 P CA -0.497 62.254 63.100 -0.581 0.000 0.794 186 P CB 1.188 32.238 31.700 -1.082 0.000 0.955 187 V N 2.675 122.468 119.914 -0.202 0.000 2.461 187 V HA 0.364 4.484 4.120 0.000 0.000 0.275 187 V C 0.949 176.958 176.094 -0.141 0.000 1.047 187 V CA 0.343 62.571 62.300 -0.119 0.000 0.955 187 V CB 0.580 32.365 31.823 -0.064 0.000 0.988 187 V HN 0.854 nan 8.190 nan 0.000 0.471 188 S N 3.611 119.244 115.700 -0.112 0.000 2.627 188 S HA 0.986 5.457 4.470 0.000 0.000 0.283 188 S C -0.514 174.041 174.600 -0.075 0.000 1.127 188 S CA -0.011 58.114 58.200 -0.125 0.000 0.863 188 S CB 2.418 65.519 63.200 -0.165 0.000 1.121 188 S HN 1.414 nan 8.310 nan 0.000 0.479 189 G N 0.443 109.187 108.800 -0.092 0.000 2.616 189 G HA2 0.507 4.467 3.960 0.000 0.000 0.294 189 G HA3 0.507 4.467 3.960 0.000 0.000 0.294 189 G C -2.188 172.680 174.900 -0.052 0.000 1.489 189 G CA -0.702 44.385 45.100 -0.021 0.000 0.836 189 G HN 0.612 nan 8.290 nan 0.000 0.527 190 Y N 0.064 120.371 120.300 0.012 0.000 2.304 190 Y HA 0.489 5.039 4.550 0.000 0.000 0.327 190 Y C 1.004 176.918 175.900 0.023 0.000 1.209 190 Y CA -0.521 57.594 58.100 0.025 0.000 1.299 190 Y CB 1.078 39.550 38.460 0.021 0.000 1.249 190 Y HN 0.350 nan 8.280 nan 0.000 0.519 191 L N 2.067 123.402 121.223 0.187 0.000 2.474 191 L HA -0.046 4.294 4.340 0.000 0.000 0.259 191 L C 1.104 178.025 176.870 0.085 0.000 1.232 191 L CA 0.375 55.279 54.840 0.106 0.000 0.821 191 L CB 0.286 42.377 42.059 0.053 0.000 1.108 191 L HN 0.705 nan 8.230 nan 0.000 0.495 192 D N -0.349 120.077 120.400 0.043 0.000 2.091 192 D HA -0.093 4.548 4.640 0.000 0.000 0.199 192 D C 0.894 177.190 176.300 -0.007 0.000 0.980 192 D CA 1.457 55.471 54.000 0.024 0.000 0.831 192 D CB 0.193 41.008 40.800 0.024 0.000 0.987 192 D HN 0.517 nan 8.370 nan 0.000 0.460 193 D N -0.393 119.987 120.400 -0.033 0.000 2.398 193 D HA 0.168 4.808 4.640 0.000 0.000 0.210 193 D C 0.014 176.250 176.300 -0.107 0.000 1.094 193 D CA 0.070 54.041 54.000 -0.049 0.000 0.839 193 D CB 1.307 42.092 40.800 -0.025 0.000 0.963 193 D HN 0.253 nan 8.370 nan 0.000 0.506 194 I N -0.877 119.582 120.570 -0.186 0.000 2.752 194 I HA 0.139 4.309 4.170 0.000 0.000 0.295 194 I C 0.156 176.149 176.117 -0.206 0.000 1.219 194 I CA -1.104 59.989 61.300 -0.344 0.000 1.030 194 I CB 2.057 39.493 38.000 -0.939 0.000 1.259 194 I HN -0.301 nan 8.210 nan 0.000 0.423 195 S N 2.353 118.008 115.700 -0.075 0.000 3.965 195 S HA 0.354 4.824 4.470 0.000 0.000 0.195 195 S C -1.280 173.634 174.600 0.524 0.000 1.449 195 S CA -0.477 57.849 58.200 0.210 0.000 0.965 195 S CB -0.671 62.578 63.200 0.082 0.000 1.459 195 S HN 0.460 nan 8.310 nan 0.000 0.476 196 W N 2.302 123.714 121.300 0.186 0.000 2.478 196 W HA 0.568 5.228 4.660 0.000 0.000 0.318 196 W C 0.352 176.715 176.519 -0.260 0.000 1.062 196 W CA -1.719 55.603 57.345 -0.039 0.000 1.210 196 W CB 0.678 30.055 29.460 -0.138 0.000 1.325 196 W HN 0.394 nan 8.180 nan 0.000 0.496 200 V N 3.452 123.230 119.914 -0.226 0.000 2.347 200 V HA 0.338 4.458 4.120 0.000 0.000 0.280 200 V C -0.855 175.149 176.094 -0.151 0.000 1.021 200 V CA -0.699 61.544 62.300 -0.096 0.000 0.847 200 V CB 0.290 32.102 31.823 -0.019 0.000 0.990 200 V HN 0.530 nan 8.190 nan 0.000 0.444 201 Y N 6.912 127.242 120.300 0.050 0.000 2.350 201 Y HA 0.363 4.913 4.550 0.000 0.000 0.340 201 Y C -1.724 174.226 175.900 0.083 0.000 1.006 201 Y CA -2.794 55.361 58.100 0.092 0.000 1.166 201 Y CB 0.769 39.332 38.460 0.172 0.000 1.168 201 Y HN 0.457 nan 8.280 nan 0.000 0.502 202 P HA -0.076 nan 4.420 nan 0.000 0.266 202 P C -0.578 176.811 177.300 0.148 0.000 1.195 202 P CA 0.164 63.340 63.100 0.126 0.000 0.768 202 P CB 0.746 32.522 31.700 0.127 0.000 0.838 203 N N 2.826 121.556 118.700 0.050 0.000 2.444 203 N HA 0.150 4.890 4.740 0.000 0.000 0.255 203 N C -1.994 173.614 175.510 0.163 0.000 1.255 203 N CA -1.243 51.839 53.050 0.053 0.000 0.933 203 N CB 0.153 38.597 38.487 -0.072 0.000 1.143 203 N HN 0.399 nan 8.380 nan 0.000 0.453 204 P HA 0.007 nan 4.420 nan 0.000 0.271 204 P C -0.616 176.822 177.300 0.229 0.000 1.218 204 P CA -0.156 63.028 63.100 0.140 0.000 0.780 204 P CB 0.617 32.337 31.700 0.033 0.000 0.901 205 V N 3.052 123.041 119.914 0.125 0.000 2.493 205 V HA 0.133 4.254 4.120 0.000 0.000 0.292 205 V C 0.788 176.895 176.094 0.023 0.000 1.016 205 V CA 1.025 63.319 62.300 -0.011 0.000 1.097 205 V CB -0.498 31.266 31.823 -0.097 0.000 0.947 205 V HN 0.634 nan 8.190 nan 0.000 0.479 206 T N 6.198 120.778 114.554 0.043 0.000 3.335 206 T HA 0.612 4.962 4.350 0.000 0.000 0.321 206 T C -0.574 174.141 174.700 0.025 0.000 0.960 206 T CA -0.306 61.813 62.100 0.031 0.000 1.034 206 T CB 0.878 69.767 68.868 0.035 0.000 1.040 206 T HN 0.522 nan 8.240 nan 0.000 0.454 207 I N 0.000 120.574 120.570 0.007 0.000 2.984 207 I HA 0.000 4.170 4.170 0.000 0.000 0.288 207 I CA 0.000 61.304 61.300 0.006 0.000 1.566 207 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 207 I HN 0.000 nan 8.210 nan 0.000 0.494