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 1bq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFAIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.419 176.300 0.198 0.000 1.140 1 M CA 0.000 55.394 55.300 0.156 0.000 0.988 1 M CB 0.000 32.700 32.600 0.167 0.000 1.302 2 K N 1.815 122.311 120.400 0.161 0.000 1.984 2 K HA -0.277 nan 4.320 nan 0.000 0.209 2 K C 1.259 177.928 176.600 0.115 0.000 1.046 2 K CA 3.292 59.649 56.287 0.118 0.000 0.934 2 K CB 0.043 32.594 32.500 0.084 0.000 0.717 2 K HN 0.274 8.616 8.250 0.154 0.000 0.438 3 Q N -1.626 118.245 119.800 0.118 0.000 2.152 3 Q HA -0.318 nan 4.340 nan 0.000 0.206 3 Q C 2.640 178.720 176.000 0.134 0.000 0.985 3 Q CA 3.450 59.291 55.803 0.062 0.000 0.863 3 Q CB -1.065 27.609 28.738 -0.106 0.000 0.904 3 Q HN 0.186 8.540 8.270 0.139 0.000 0.422 4 Y N -0.341 120.009 120.300 0.082 0.000 2.109 4 Y HA -0.315 nan 4.550 nan 0.000 0.285 4 Y C 1.137 177.032 175.900 -0.008 0.000 1.131 4 Y CA 2.989 61.105 58.100 0.028 0.000 1.121 4 Y CB -0.198 38.280 38.460 0.029 0.000 0.987 4 Y HN -0.414 8.072 8.280 0.376 0.020 0.495 5 L N -2.548 118.680 121.223 0.007 0.000 2.127 5 L HA -0.555 nan 4.340 nan 0.000 0.211 5 L C 2.341 179.152 176.870 -0.098 0.000 1.089 5 L CA 3.071 57.859 54.840 -0.087 0.000 0.757 5 L CB -0.623 41.456 42.059 0.033 0.000 0.899 5 L HN -0.172 8.187 8.230 0.216 0.000 0.434 6 E N -1.051 119.124 120.200 -0.041 0.000 2.077 6 E HA -0.364 nan 4.350 nan 0.000 0.193 6 E C 2.602 179.160 176.600 -0.070 0.000 0.989 6 E CA 3.171 59.554 56.400 -0.028 0.000 0.800 6 E CB -0.308 29.402 29.700 0.017 0.000 0.746 6 E HN 0.000 8.355 8.360 0.005 0.008 0.452 7 L N -0.282 120.864 121.223 -0.129 0.000 2.017 7 L HA -0.355 nan 4.340 nan 0.000 0.208 7 L C 1.726 178.424 176.870 -0.287 0.000 1.073 7 L CA 3.007 57.685 54.840 -0.271 0.000 0.745 7 L CB -0.249 41.584 42.059 -0.376 0.000 0.894 7 L HN -0.675 7.401 8.230 -0.108 0.090 0.432 8 M N -1.942 117.453 119.600 -0.341 0.000 2.073 8 M HA -0.585 nan 4.480 nan 0.000 0.258 8 M C 2.232 178.430 176.300 -0.171 0.000 1.070 8 M CA 4.307 59.440 55.300 -0.278 0.000 1.103 8 M CB -0.529 31.892 32.600 -0.298 0.000 1.321 8 M HN -0.192 7.841 8.290 -0.428 0.000 0.405 9 Q N -1.935 117.785 119.800 -0.135 0.000 2.135 9 Q HA -0.337 nan 4.340 nan 0.000 0.204 9 Q C 2.267 178.226 176.000 -0.069 0.000 0.981 9 Q CA 3.349 59.102 55.803 -0.082 0.000 0.856 9 Q CB -0.481 28.227 28.738 -0.050 0.000 0.902 9 Q HN -0.228 7.956 8.270 -0.143 0.000 0.425 10 K N 0.505 120.855 120.400 -0.083 0.000 2.057 10 K HA -0.286 nan 4.320 nan 0.000 0.207 10 K C 2.353 178.914 176.600 -0.065 0.000 1.049 10 K CA 3.598 59.847 56.287 -0.063 0.000 0.931 10 K CB -0.163 32.291 32.500 -0.076 0.000 0.714 10 K HN -0.469 7.608 8.250 -0.106 0.109 0.440 11 V N 0.070 119.925 119.914 -0.097 0.000 2.343 11 V HA -0.372 nan 4.120 nan 0.000 0.247 11 V C 2.514 178.581 176.094 -0.045 0.000 1.051 11 V CA 4.213 66.472 62.300 -0.068 0.000 1.036 11 V CB -0.803 30.970 31.823 -0.084 0.000 0.654 11 V HN -0.061 8.047 8.190 -0.136 0.000 0.451 12 L N -1.019 120.170 121.223 -0.057 0.000 2.017 12 L HA -0.426 nan 4.340 nan 0.000 0.208 12 L C 1.922 178.785 176.870 -0.012 0.000 1.073 12 L CA 3.264 58.081 54.840 -0.038 0.000 0.745 12 L CB -0.520 41.505 42.059 -0.057 0.000 0.894 12 L HN -0.133 8.050 8.230 -0.079 0.000 0.432 13 D N -1.897 118.496 120.400 -0.012 0.000 2.194 13 D HA -0.065 nan 4.640 nan 0.000 0.204 13 D C 1.607 177.909 176.300 0.004 0.000 0.964 13 D CA 2.453 56.454 54.000 0.001 0.000 0.846 13 D CB 0.262 41.063 40.800 0.002 0.000 0.962 13 D HN -0.043 8.235 8.370 -0.024 0.077 0.490 14 E N -2.129 118.072 120.200 0.001 0.000 2.447 14 E HA 0.194 nan 4.350 nan 0.000 0.204 14 E C 0.295 176.902 176.600 0.011 0.000 0.977 14 E CA -0.117 56.288 56.400 0.009 0.000 0.950 14 E CB 1.672 31.381 29.700 0.014 0.000 0.975 14 E HN 0.071 8.426 8.360 -0.008 0.000 0.496 15 G N -0.088 108.714 108.800 0.004 0.000 2.398 15 G HA2 -0.089 nan 3.960 nan 0.000 0.246 15 G HA3 -0.089 nan 3.960 nan 0.000 0.246 15 G C -0.192 174.712 174.900 0.007 0.000 1.289 15 G CA 0.040 45.145 45.100 0.008 0.000 0.869 15 G HN -0.456 7.749 8.290 -0.004 0.083 0.543 16 T N 4.400 118.959 114.554 0.009 0.000 2.913 16 T HA 0.138 nan 4.350 nan 0.000 0.287 16 T C -0.061 174.634 174.700 -0.008 0.000 1.008 16 T CA -0.020 62.082 62.100 0.002 0.000 1.067 16 T CB 1.506 70.376 68.868 0.003 0.000 0.996 16 T HN -0.012 8.238 8.240 0.017 0.000 0.513 17 Q N 2.360 122.154 119.800 -0.010 0.000 2.332 17 Q HA 0.141 nan 4.340 nan 0.000 0.263 17 Q C -1.055 174.930 176.000 -0.025 0.000 0.979 17 Q CA 1.212 57.005 55.803 -0.017 0.000 0.885 17 Q CB 0.919 29.650 28.738 -0.011 0.000 1.218 17 Q HN 0.285 8.551 8.270 -0.007 0.000 0.405 18 K N 2.698 123.075 120.400 -0.038 0.000 2.556 18 K HA 0.241 nan 4.320 nan 0.000 0.274 18 K C -2.477 174.092 176.600 -0.052 0.000 0.966 18 K CA -0.973 55.287 56.287 -0.045 0.000 0.865 18 K CB 3.530 35.998 32.500 -0.054 0.000 1.444 18 K HN 0.257 8.480 8.250 -0.046 0.000 0.433 19 N N -0.151 118.526 118.700 -0.039 0.000 2.443 19 N HA 0.461 nan 4.740 nan 0.000 0.293 19 N C -0.992 174.505 175.510 -0.022 0.000 1.159 19 N CA -0.651 52.385 53.050 -0.023 0.000 0.904 19 N CB 1.804 40.289 38.487 -0.004 0.000 1.214 19 N HN 0.091 8.450 8.380 -0.036 0.000 0.513 20 D N 0.975 121.387 120.400 0.019 0.000 2.348 20 D HA 0.078 nan 4.640 nan 0.000 0.249 20 D C -0.549 175.786 176.300 0.058 0.000 1.110 20 D CA -0.684 53.353 54.000 0.062 0.000 0.967 20 D CB 2.009 42.910 40.800 0.169 0.000 1.139 20 D HN 0.512 8.904 8.370 0.036 0.000 0.466 21 R N 2.710 123.255 120.500 0.075 0.000 2.498 21 R HA -0.143 nan 4.340 nan 0.000 0.334 21 R C -0.182 176.153 176.300 0.059 0.000 1.106 21 R CA 0.408 56.549 56.100 0.068 0.000 0.995 21 R CB -2.226 28.128 30.300 0.091 0.000 0.989 21 R HN 0.400 8.728 8.270 0.095 0.000 0.455 22 T N 3.869 118.448 114.554 0.042 0.000 3.639 22 T HA -0.269 nan 4.350 nan 0.000 0.386 22 T C -0.854 173.863 174.700 0.029 0.000 0.764 22 T CA 0.980 63.099 62.100 0.031 0.000 1.954 22 T CB -2.006 66.879 68.868 0.029 0.000 1.755 22 T HN 0.218 8.481 8.240 0.038 0.000 0.715 23 G N 0.191 109.012 108.800 0.035 0.000 3.433 23 G HA2 0.075 nan 3.960 nan 0.000 0.173 23 G HA3 0.075 nan 3.960 nan 0.000 0.173 23 G C -1.584 173.338 174.900 0.037 0.000 1.196 23 G CA 0.644 45.763 45.100 0.031 0.000 1.062 23 G HN -0.232 7.997 8.290 0.040 0.085 0.699 24 T N 4.359 118.949 114.554 0.059 0.000 2.860 24 T HA 0.133 nan 4.350 nan 0.000 0.299 24 T C 0.213 174.973 174.700 0.100 0.000 1.045 24 T CA 0.584 62.732 62.100 0.081 0.000 1.071 24 T CB 0.580 69.503 68.868 0.092 0.000 0.985 24 T HN -0.001 8.274 8.240 0.059 0.000 0.537 25 G N 0.980 109.820 108.800 0.066 0.000 2.507 25 G HA2 0.596 nan 3.960 nan 0.000 0.271 25 G HA3 0.596 nan 3.960 nan 0.000 0.271 25 G C -1.972 172.929 174.900 0.001 0.000 1.189 25 G CA -0.526 44.588 45.100 0.023 0.000 0.859 25 G HN -0.055 8.270 8.290 0.059 0.000 0.542 26 T N -2.614 111.893 114.554 -0.077 0.000 2.896 26 T HA 0.797 nan 4.350 nan 0.000 0.297 26 T C -1.166 173.481 174.700 -0.088 0.000 1.108 26 T CA -1.722 60.282 62.100 -0.159 0.000 1.004 26 T CB 3.246 71.899 68.868 -0.359 0.000 1.159 26 T HN 0.598 8.797 8.240 -0.068 0.000 0.499 27 L N 0.680 121.863 121.223 -0.067 0.000 2.276 27 L HA 0.597 nan 4.340 nan 0.000 0.286 27 L C -1.774 175.093 176.870 -0.005 0.000 1.024 27 L CA -0.850 53.973 54.840 -0.028 0.000 0.826 27 L CB 1.302 43.349 42.059 -0.020 0.000 1.211 27 L HN 0.324 8.506 8.230 -0.080 0.000 0.422 28 S N 4.570 120.273 115.700 0.005 0.000 2.478 28 S HA 0.752 nan 4.470 nan 0.000 0.312 28 S C -1.491 173.147 174.600 0.064 0.000 1.094 28 S CA -1.862 56.365 58.200 0.044 0.000 1.081 28 S CB 1.354 64.561 63.200 0.012 0.000 1.007 28 S HN 0.778 9.041 8.310 -0.002 0.046 0.475 29 I N -0.401 120.224 120.570 0.093 0.000 2.797 29 I HA 0.458 nan 4.170 nan 0.000 0.307 29 I C -2.652 173.584 176.117 0.198 0.000 1.033 29 I CA -1.439 59.927 61.300 0.111 0.000 1.071 29 I CB 2.909 40.945 38.000 0.060 0.000 1.255 29 I HN 0.374 8.645 8.210 0.102 0.000 0.445 30 F N 3.151 123.122 119.950 0.035 0.000 2.460 30 F HA 0.323 nan 4.527 nan 0.000 0.341 30 F C -0.206 175.614 175.800 0.034 0.000 1.130 30 F CA -1.492 56.526 58.000 0.031 0.000 0.962 30 F CB 1.257 40.268 39.000 0.019 0.000 1.171 30 F HN -0.146 8.299 8.300 0.242 0.000 0.436 31 G N 9.615 118.079 108.800 -0.560 0.000 3.439 31 G HA2 -0.355 nan 3.960 nan 0.000 0.684 31 G HA3 -0.355 nan 3.960 nan 0.000 0.684 31 G C -2.949 171.876 174.900 -0.125 0.000 1.005 31 G CA 0.202 44.995 45.100 -0.510 0.000 0.837 31 G HN 0.676 8.556 8.290 -0.510 0.104 0.470 32 H N 2.558 121.497 119.070 -0.220 0.000 3.079 32 H HA 0.240 nan 4.556 nan 0.000 0.356 32 H C -2.759 172.535 175.328 -0.057 0.000 1.221 32 H CA -0.448 55.569 56.048 -0.052 0.000 1.185 32 H CB 3.518 33.351 29.762 0.118 0.000 1.882 32 H HN -0.389 7.749 8.280 -0.237 0.000 0.543 33 Q N 5.207 124.755 119.800 -0.420 0.000 2.331 33 Q HA 0.690 nan 4.340 nan 0.000 0.272 33 Q C -1.769 174.086 176.000 -0.241 0.000 1.062 33 Q CA -1.594 54.074 55.803 -0.225 0.000 0.806 33 Q CB 3.355 31.954 28.738 -0.231 0.000 1.312 33 Q HN 0.337 8.179 8.270 -0.715 0.000 0.431 34 M N 4.152 123.723 119.600 -0.048 0.000 2.644 34 M HA 0.450 nan 4.480 nan 0.000 0.304 34 M C -2.336 173.774 176.300 -0.316 0.000 1.215 34 M CA -0.958 54.226 55.300 -0.192 0.000 0.871 34 M CB 4.749 37.259 32.600 -0.150 0.000 1.740 34 M HN 0.630 8.972 8.290 0.086 0.000 0.464 35 R N -0.257 119.949 120.500 -0.489 0.000 2.750 35 R HA 0.740 nan 4.340 nan 0.000 0.281 35 R C -1.202 174.740 176.300 -0.597 0.000 0.972 35 R CA -0.935 54.935 56.100 -0.384 0.000 0.912 35 R CB 3.397 33.564 30.300 -0.222 0.000 1.187 35 R HN 0.222 8.172 8.270 -0.533 0.000 0.464 36 F N 2.839 122.817 119.950 0.048 0.000 2.539 36 F HA 0.169 nan 4.527 nan 0.000 0.328 36 F C -1.529 174.323 175.800 0.087 0.000 1.148 36 F CA -1.315 56.736 58.000 0.086 0.000 0.940 36 F CB 3.105 42.198 39.000 0.155 0.000 1.194 36 F HN 0.739 9.091 8.300 0.086 0.000 0.438 37 N N 4.841 123.659 118.700 0.196 0.000 2.411 37 N HA 0.219 nan 4.740 nan 0.000 0.259 37 N C 1.016 176.639 175.510 0.189 0.000 1.103 37 N CA -0.372 52.772 53.050 0.156 0.000 0.954 37 N CB 0.842 39.391 38.487 0.103 0.000 1.085 37 N HN 0.473 8.949 8.380 0.161 0.000 0.485 38 L N 5.259 126.592 121.223 0.184 0.000 2.376 38 L HA -0.249 nan 4.340 nan 0.000 0.219 38 L C 1.774 178.753 176.870 0.181 0.000 1.133 38 L CA 2.358 57.309 54.840 0.185 0.000 0.816 38 L CB -0.331 41.798 42.059 0.117 0.000 0.933 38 L HN 0.681 9.016 8.230 0.174 0.000 0.449 39 Q N -0.384 119.499 119.800 0.139 0.000 2.224 39 Q HA -0.243 nan 4.340 nan 0.000 0.203 39 Q C 1.072 177.145 176.000 0.121 0.000 0.970 39 Q CA 2.643 58.521 55.803 0.124 0.000 0.865 39 Q CB -0.248 28.546 28.738 0.094 0.000 0.922 39 Q HN 0.078 8.389 8.270 0.124 0.033 0.445 40 D N -3.142 117.332 120.400 0.123 0.000 2.352 40 D HA 0.024 nan 4.640 nan 0.000 0.232 40 D C -0.450 175.922 176.300 0.120 0.000 1.055 40 D CA 0.251 54.318 54.000 0.111 0.000 0.891 40 D CB -0.034 40.831 40.800 0.110 0.000 0.897 40 D HN -0.540 7.839 8.370 0.133 0.071 0.529 41 G N -2.833 106.053 108.800 0.144 0.000 2.428 41 G HA2 -0.209 nan 3.960 nan 0.000 0.681 41 G HA3 -0.209 nan 3.960 nan 0.000 0.681 41 G C -1.645 173.368 174.900 0.189 0.000 1.340 41 G CA -0.787 44.403 45.100 0.150 0.000 0.915 41 G HN -0.802 7.508 8.290 0.163 0.078 0.645 42 F N 1.943 121.889 119.950 -0.007 0.000 2.456 42 F HA 0.255 nan 4.527 nan 0.000 0.358 42 F C -1.206 174.524 175.800 -0.116 0.000 1.095 42 F CA -2.058 55.903 58.000 -0.065 0.000 1.216 42 F CB 2.581 41.484 39.000 -0.161 0.000 1.125 42 F HN 0.018 8.471 8.300 0.255 0.000 0.549 43 P HA 0.002 nan 4.420 nan 0.000 0.228 43 P C -2.130 174.759 177.300 -0.686 0.000 1.748 43 P CA -0.290 62.426 63.100 -0.640 0.000 0.909 43 P CB -1.542 29.605 31.700 -0.922 0.000 1.882 44 L N 1.379 122.328 121.223 -0.456 0.000 2.276 44 L HA 0.110 nan 4.340 nan 0.000 0.286 44 L C -0.356 176.415 176.870 -0.164 0.000 1.061 44 L CA -0.948 53.676 54.840 -0.360 0.000 0.807 44 L CB 1.439 43.298 42.059 -0.333 0.000 1.177 44 L HN -0.562 7.457 8.230 -0.251 0.060 0.429 45 V N 7.112 126.898 119.914 -0.213 0.000 2.644 45 V HA -0.086 nan 4.120 nan 0.000 0.305 45 V C 0.562 176.711 176.094 0.093 0.000 1.053 45 V CA 1.250 63.459 62.300 -0.153 0.000 1.186 45 V CB 0.548 32.165 31.823 -0.342 0.000 0.895 45 V HN 0.389 8.392 8.190 -0.311 0.000 0.490 46 T N -0.021 114.599 114.554 0.109 0.000 3.023 46 T HA 0.060 nan 4.350 nan 0.000 0.253 46 T C 1.263 176.054 174.700 0.152 0.000 1.038 46 T CA 1.692 63.870 62.100 0.131 0.000 0.962 46 T CB 0.124 69.061 68.868 0.115 0.000 1.018 46 T HN 0.391 8.673 8.240 0.071 0.000 0.521 47 T N -1.005 113.614 114.554 0.108 0.000 3.088 47 T HA -0.098 nan 4.350 nan 0.000 0.259 47 T C -0.863 173.862 174.700 0.040 0.000 1.122 47 T CA 1.723 63.854 62.100 0.052 0.000 1.095 47 T CB -0.673 68.213 68.868 0.030 0.000 0.930 47 T HN 0.510 8.743 8.240 0.063 0.045 0.508 48 K N -2.093 118.328 120.400 0.034 0.000 2.523 48 K HA 0.254 nan 4.320 nan 0.000 0.257 48 K C -2.028 174.593 176.600 0.035 0.000 0.932 48 K CA -2.534 53.772 56.287 0.031 0.000 0.812 48 K CB 2.731 35.218 32.500 -0.022 0.000 1.326 48 K HN -0.792 7.439 8.250 0.021 0.031 0.433 49 R N 3.024 123.545 120.500 0.036 0.000 2.351 49 R HA -0.061 nan 4.340 nan 0.000 0.318 49 R C -0.156 176.180 176.300 0.059 0.000 1.055 49 R CA 0.734 56.851 56.100 0.030 0.000 0.968 49 R CB -0.148 30.131 30.300 -0.034 0.000 0.974 49 R HN -0.159 8.015 8.270 0.044 0.123 0.439 50 C N 7.464 126.825 119.300 0.102 0.000 2.366 50 C HA 0.253 nan 4.460 nan 0.000 0.345 50 C C -0.442 174.533 174.990 -0.025 0.000 1.209 50 C CA -0.861 58.181 59.018 0.040 0.000 2.050 50 C CB 1.455 29.171 27.740 -0.040 0.000 2.359 50 C HN 0.160 8.533 8.230 0.237 0.000 0.527 51 H N 3.436 122.527 119.070 0.036 0.000 2.581 51 H HA 0.120 nan 4.556 nan 0.000 0.308 51 H C -0.098 175.198 175.328 -0.052 0.000 1.040 51 H CA -0.317 55.746 56.048 0.025 0.000 1.231 51 H CB 1.394 31.195 29.762 0.065 0.000 1.396 51 H HN 0.241 8.659 8.280 0.230 0.000 0.467 52 L N 5.072 126.278 121.223 -0.029 0.000 2.275 52 L HA -0.204 nan 4.340 nan 0.000 0.215 52 L C 0.371 177.215 176.870 -0.044 0.000 1.119 52 L CA 1.561 56.317 54.840 -0.139 0.000 0.790 52 L CB 0.358 42.282 42.059 -0.226 0.000 0.919 52 L HN 0.694 8.884 8.230 -0.067 0.000 0.443 53 R N -2.353 118.232 120.500 0.141 0.000 2.096 53 R HA -0.413 nan 4.340 nan 0.000 0.235 53 R C 1.764 178.236 176.300 0.286 0.000 1.127 53 R CA 3.211 59.524 56.100 0.354 0.000 0.968 53 R CB -1.310 29.250 30.300 0.433 0.000 0.861 53 R HN 0.400 8.749 8.270 0.181 0.030 0.440 54 S N 0.798 116.615 115.700 0.194 0.000 2.368 54 S HA -0.269 nan 4.470 nan 0.000 0.225 54 S C 1.979 176.684 174.600 0.175 0.000 1.030 54 S CA 2.883 61.220 58.200 0.228 0.000 0.999 54 S CB -0.420 62.965 63.200 0.309 0.000 0.844 54 S HN -0.440 7.976 8.310 0.177 0.000 0.459 55 I N 1.925 122.424 120.570 -0.119 0.000 2.151 55 I HA -0.526 nan 4.170 nan 0.000 0.243 55 I C 1.525 177.531 176.117 -0.186 0.000 1.080 55 I CA 3.938 65.004 61.300 -0.390 0.000 1.339 55 I CB -0.215 37.371 38.000 -0.690 0.000 1.039 55 I HN -0.733 7.374 8.210 -0.171 0.000 0.409 56 I N -0.610 119.872 120.570 -0.147 0.000 2.163 56 I HA -0.654 nan 4.170 nan 0.000 0.240 56 I C 1.825 177.962 176.117 0.034 0.000 1.081 56 I CA 4.583 65.780 61.300 -0.173 0.000 1.353 56 I CB -0.473 37.378 38.000 -0.247 0.000 1.054 56 I HN -0.217 7.924 8.210 -0.114 0.000 0.407 57 H N -1.555 117.670 119.070 0.258 0.000 2.489 57 H HA -0.302 nan 4.556 nan 0.000 0.295 57 H C 2.919 178.430 175.328 0.305 0.000 1.082 57 H CA 3.351 59.591 56.048 0.320 0.000 1.295 57 H CB -0.493 29.339 29.762 0.118 0.000 1.380 57 H HN -0.353 8.020 8.280 0.156 0.000 0.548 58 E N 0.050 120.391 120.200 0.234 0.000 2.051 58 E HA -0.234 nan 4.350 nan 0.000 0.189 58 E C 2.011 178.521 176.600 -0.151 0.000 0.979 58 E CA 2.492 58.941 56.400 0.081 0.000 0.803 58 E CB 0.231 29.979 29.700 0.081 0.000 0.761 58 E HN -0.462 7.876 8.360 0.183 0.131 0.451 59 L N 0.853 121.983 121.223 -0.155 0.000 2.017 59 L HA -0.304 nan 4.340 nan 0.000 0.208 59 L C 1.844 178.769 176.870 0.092 0.000 1.073 59 L CA 3.154 57.935 54.840 -0.097 0.000 0.745 59 L CB -0.195 41.810 42.059 -0.091 0.000 0.894 59 L HN -0.253 7.916 8.230 -0.102 0.000 0.432 60 L N -3.296 118.003 121.223 0.127 0.000 2.131 60 L HA -0.400 nan 4.340 nan 0.000 0.210 60 L C 2.168 179.080 176.870 0.070 0.000 1.092 60 L CA 3.038 57.969 54.840 0.152 0.000 0.759 60 L CB -0.851 41.330 42.059 0.202 0.000 0.903 60 L HN -0.252 8.046 8.230 0.115 0.000 0.435 61 W N -0.003 121.191 121.300 -0.177 0.000 2.355 61 W HA -0.359 nan 4.660 nan 0.000 0.309 61 W C 1.553 178.067 176.519 -0.008 0.000 1.206 61 W CA 3.472 60.681 57.345 -0.227 0.000 1.284 61 W CB -0.089 29.334 29.460 -0.062 0.000 1.145 61 W HN -0.981 7.256 8.180 0.289 0.116 0.502 62 F N -1.529 118.338 119.950 -0.138 0.000 2.065 62 F HA -0.455 nan 4.527 nan 0.000 0.298 62 F C 2.691 178.421 175.800 -0.117 0.000 1.112 62 F CA 2.091 59.856 58.000 -0.391 0.000 1.212 62 F CB -0.811 37.901 39.000 -0.481 0.000 0.975 62 F HN -0.157 8.234 8.300 0.151 0.000 0.476 63 L N -4.228 117.205 121.223 0.350 0.000 2.353 63 L HA -0.345 nan 4.340 nan 0.000 0.220 63 L C 1.735 178.760 176.870 0.260 0.000 1.133 63 L CA 2.542 57.642 54.840 0.433 0.000 0.798 63 L CB -0.963 41.384 42.059 0.479 0.000 0.922 63 L HN 0.017 8.461 8.230 0.357 0.000 0.445 64 Q N -3.243 116.602 119.800 0.075 0.000 2.403 64 Q HA -0.055 nan 4.340 nan 0.000 0.203 64 Q C 1.280 177.212 176.000 -0.114 0.000 0.932 64 Q CA -0.943 54.838 55.803 -0.037 0.000 0.945 64 Q CB -0.353 28.339 28.738 -0.076 0.000 1.045 64 Q HN -0.543 7.599 8.270 0.042 0.153 0.511 65 G N -0.330 108.400 108.800 -0.117 0.000 2.153 65 G HA2 -0.368 nan 3.960 nan 0.000 0.252 65 G HA3 -0.368 nan 3.960 nan 0.000 0.252 65 G C -0.906 173.842 174.900 -0.253 0.000 0.994 65 G CA 0.593 45.599 45.100 -0.156 0.000 0.698 65 G HN -0.079 8.005 8.290 -0.052 0.176 0.521 66 D N -0.763 119.408 120.400 -0.381 0.000 2.175 66 D HA 0.143 nan 4.640 nan 0.000 0.248 66 D C -1.361 174.485 176.300 -0.757 0.000 1.047 66 D CA 0.069 53.816 54.000 -0.422 0.000 0.883 66 D CB 2.269 42.879 40.800 -0.317 0.000 1.180 66 D HN -0.695 7.401 8.370 -0.426 0.018 0.438 67 T N 2.493 116.824 114.554 -0.371 0.000 3.087 67 T HA 0.225 nan 4.350 nan 0.000 0.283 67 T C -1.404 173.349 174.700 0.087 0.000 0.956 67 T CA -0.580 61.347 62.100 -0.288 0.000 0.894 67 T CB 0.957 69.674 68.868 -0.252 0.000 1.160 67 T HN 0.214 8.340 8.240 -0.189 0.000 0.532 68 N N 0.750 119.582 118.700 0.221 0.000 2.456 68 N HA 0.412 nan 4.740 nan 0.000 0.296 68 N C -0.186 175.529 175.510 0.342 0.000 1.102 68 N CA -1.498 51.686 53.050 0.225 0.000 0.924 68 N CB 2.176 40.741 38.487 0.129 0.000 1.186 68 N HN -0.435 8.363 8.380 0.216 -0.289 0.492 69 I N 4.875 125.498 120.570 0.089 0.000 3.334 69 I HA -0.282 nan 4.170 nan 0.000 0.282 69 I C 0.001 175.959 176.117 -0.265 0.000 1.313 69 I CA 1.442 62.620 61.300 -0.204 0.000 1.396 69 I CB -0.141 37.663 38.000 -0.326 0.000 1.054 69 I HN 0.384 8.523 8.210 0.063 0.108 0.495 70 A N 1.270 124.062 122.820 -0.048 0.000 1.873 70 A HA -0.401 nan 4.320 nan 0.000 0.218 70 A C 1.293 178.899 177.584 0.036 0.000 1.193 70 A CA 3.196 55.239 52.037 0.010 0.000 0.629 70 A CB -1.303 17.743 19.000 0.076 0.000 0.826 70 A HN -0.137 7.970 8.150 0.037 0.065 0.447 71 Y N -1.484 118.810 120.300 -0.010 0.000 2.114 71 Y HA -0.455 nan 4.550 nan 0.000 0.282 71 Y C 1.550 177.363 175.900 -0.144 0.000 1.165 71 Y CA 3.480 61.569 58.100 -0.019 0.000 1.148 71 Y CB -0.247 38.287 38.460 0.123 0.000 0.972 71 Y HN -0.080 8.371 8.280 0.284 0.000 0.504 72 L N -3.818 117.186 121.223 -0.365 0.000 2.056 72 L HA -0.515 nan 4.340 nan 0.000 0.207 72 L C 2.412 179.131 176.870 -0.252 0.000 1.078 72 L CA 2.945 57.515 54.840 -0.450 0.000 0.749 72 L CB -0.685 41.107 42.059 -0.444 0.000 0.901 72 L HN -0.711 7.335 8.230 -0.278 0.017 0.433 73 H N -0.194 118.708 119.070 -0.280 0.000 2.387 73 H HA -0.344 nan 4.556 nan 0.000 0.299 73 H C 3.162 178.355 175.328 -0.225 0.000 1.090 73 H CA 3.172 59.097 56.048 -0.206 0.000 1.332 73 H CB 0.104 29.794 29.762 -0.121 0.000 1.386 73 H HN -0.104 8.120 8.280 -0.093 0.000 0.516 74 E N -0.397 119.729 120.200 -0.124 0.000 2.401 74 E HA -0.228 nan 4.350 nan 0.000 0.199 74 E C 0.383 176.812 176.600 -0.284 0.000 1.023 74 E CA 2.249 58.547 56.400 -0.171 0.000 0.859 74 E CB -0.204 29.411 29.700 -0.142 0.000 0.780 74 E HN 0.055 8.348 8.360 -0.111 0.000 0.523 75 N N -2.849 115.592 118.700 -0.432 0.000 2.351 75 N HA 0.248 nan 4.740 nan 0.000 0.254 75 N C -1.439 173.812 175.510 -0.432 0.000 1.241 75 N CA -0.786 51.943 53.050 -0.536 0.000 0.883 75 N CB -0.010 37.862 38.487 -1.025 0.000 1.202 75 N HN -0.434 7.496 8.380 -0.457 0.175 0.512 76 N N -2.256 116.266 118.700 -0.297 0.000 2.713 76 N HA -0.493 nan 4.740 nan 0.000 0.251 76 N C -1.272 174.125 175.510 -0.189 0.000 1.117 76 N CA 1.320 54.232 53.050 -0.230 0.000 0.770 76 N CB -0.138 38.234 38.487 -0.192 0.000 1.137 76 N HN -0.267 7.787 8.380 -0.271 0.163 0.566 77 V N -1.371 118.427 119.914 -0.194 0.000 2.432 77 V HA 0.021 nan 4.120 nan 0.000 0.271 77 V C -0.408 175.690 176.094 0.007 0.000 1.046 77 V CA 0.586 62.828 62.300 -0.097 0.000 0.945 77 V CB -0.553 31.192 31.823 -0.129 0.000 0.992 77 V HN -0.221 7.662 8.190 -0.279 0.140 0.471 78 T N 6.045 120.609 114.554 0.017 0.000 3.228 78 T HA 0.389 nan 4.350 nan 0.000 0.278 78 T C 1.438 176.173 174.700 0.058 0.000 1.014 78 T CA 0.290 62.427 62.100 0.061 0.000 0.904 78 T CB -0.444 68.415 68.868 -0.016 0.000 1.110 78 T HN 0.339 8.575 8.240 -0.006 0.000 0.541 79 I N -4.818 115.782 120.570 0.049 0.000 3.428 79 I HA 0.014 nan 4.170 nan 0.000 0.286 79 I C -0.564 175.508 176.117 -0.075 0.000 1.287 79 I CA 1.278 62.548 61.300 -0.048 0.000 1.396 79 I CB -0.181 37.751 38.000 -0.114 0.000 1.062 79 I HN -0.228 8.026 8.210 0.073 0.000 0.471 80 W N -2.985 118.351 121.300 0.060 0.000 2.862 80 W HA 0.252 nan 4.660 nan 0.000 0.376 80 W C -0.417 176.202 176.519 0.166 0.000 1.028 80 W CA -0.671 56.791 57.345 0.194 0.000 1.757 80 W CB 1.076 30.605 29.460 0.115 0.000 1.128 80 W HN -0.551 7.776 8.180 0.294 0.030 0.566 81 D N 0.592 121.140 120.400 0.246 0.000 2.123 81 D HA -0.381 nan 4.640 nan 0.000 0.196 81 D C 2.161 178.513 176.300 0.087 0.000 0.992 81 D CA 4.005 58.105 54.000 0.167 0.000 0.833 81 D CB -0.178 40.708 40.800 0.143 0.000 0.954 81 D HN -0.667 7.754 8.370 0.192 0.064 0.455 82 E N -0.229 119.948 120.200 -0.038 0.000 2.114 82 E HA -0.291 nan 4.350 nan 0.000 0.199 82 E C 1.254 177.690 176.600 -0.274 0.000 1.008 82 E CA 2.560 58.790 56.400 -0.284 0.000 0.810 82 E CB -0.083 29.270 29.700 -0.578 0.000 0.739 82 E HN 0.120 8.464 8.360 -0.027 0.000 0.456 83 W N -2.185 119.201 121.300 0.144 0.000 2.640 83 W HA -0.084 nan 4.660 nan 0.000 0.268 83 W C 0.217 176.838 176.519 0.170 0.000 1.263 83 W CA -0.405 57.051 57.345 0.185 0.000 1.344 83 W CB 0.588 30.238 29.460 0.318 0.000 1.093 83 W HN -0.714 7.506 8.180 0.296 0.138 0.603 84 A N -0.484 122.552 122.820 0.360 0.000 2.466 84 A HA -0.059 nan 4.320 nan 0.000 0.238 84 A C -0.575 177.101 177.584 0.153 0.000 1.074 84 A CA -0.311 51.869 52.037 0.237 0.000 0.774 84 A CB 0.541 19.645 19.000 0.174 0.000 1.015 84 A HN -0.663 7.585 8.150 0.336 0.103 0.498 85 D N 0.474 120.946 120.400 0.121 0.000 2.451 85 D HA 0.087 nan 4.640 nan 0.000 0.259 85 D C 1.545 177.885 176.300 0.066 0.000 1.201 85 D CA -0.779 53.271 54.000 0.084 0.000 1.028 85 D CB 0.833 41.675 40.800 0.070 0.000 1.095 85 D HN -0.028 8.418 8.370 0.126 0.000 0.539 86 E N -1.048 119.182 120.200 0.051 0.000 2.197 86 E HA -0.373 nan 4.350 nan 0.000 0.205 86 E C 0.695 177.320 176.600 0.042 0.000 1.029 86 E CA 2.995 59.420 56.400 0.042 0.000 0.828 86 E CB -0.559 29.161 29.700 0.033 0.000 0.737 86 E HN 0.615 9.004 8.360 0.048 0.000 0.464 87 N N -4.275 114.450 118.700 0.041 0.000 2.398 87 N HA 0.047 nan 4.740 nan 0.000 0.188 87 N C 0.099 175.631 175.510 0.037 0.000 1.122 87 N CA -0.151 52.920 53.050 0.036 0.000 0.866 87 N CB 0.260 38.766 38.487 0.031 0.000 0.970 87 N HN -0.509 8.059 8.380 0.042 -0.163 0.462 88 G N -1.917 106.908 108.800 0.042 0.000 2.141 88 G HA2 -0.382 nan 3.960 nan 0.000 0.242 88 G HA3 -0.382 nan 3.960 nan 0.000 0.242 88 G C -1.358 173.579 174.900 0.062 0.000 0.982 88 G CA -0.026 45.092 45.100 0.030 0.000 0.662 88 G HN 0.229 8.398 8.290 0.050 0.151 0.527 89 D N 0.903 121.344 120.400 0.068 0.000 2.264 89 D HA 0.349 nan 4.640 nan 0.000 0.250 89 D C -0.478 175.881 176.300 0.099 0.000 1.113 89 D CA 1.299 55.340 54.000 0.069 0.000 0.871 89 D CB 1.027 41.852 40.800 0.042 0.000 1.167 89 D HN -0.533 8.082 8.370 0.060 -0.209 0.447 90 L N 1.999 123.281 121.223 0.098 0.000 2.640 90 L HA 0.103 nan 4.340 nan 0.000 0.230 90 L C -0.880 176.013 176.870 0.039 0.000 1.123 90 L CA -0.265 54.647 54.840 0.120 0.000 0.900 90 L CB 0.793 42.928 42.059 0.126 0.000 1.146 90 L HN -0.257 8.023 8.230 0.084 0.000 0.484 91 G N -2.006 106.793 108.800 -0.002 0.000 2.782 91 G HA2 -0.335 nan 3.960 nan 0.000 0.228 91 G HA3 -0.335 nan 3.960 nan 0.000 0.228 91 G C -2.315 172.520 174.900 -0.108 0.000 1.372 91 G CA -0.620 44.451 45.100 -0.048 0.000 0.862 91 G HN -0.388 7.847 8.290 0.011 0.061 0.547 92 P HA 0.071 nan 4.420 nan 0.000 0.232 92 P C -0.713 176.442 177.300 -0.241 0.000 1.738 92 P CA -0.282 62.708 63.100 -0.183 0.000 0.948 92 P CB -1.579 30.014 31.700 -0.178 0.000 1.943 93 V N -4.654 115.102 119.914 -0.263 0.000 3.906 93 V HA 0.161 nan 4.120 nan 0.000 0.265 93 V C 1.070 176.917 176.094 -0.413 0.000 0.910 93 V CA -0.952 61.137 62.300 -0.350 0.000 0.858 93 V CB 0.006 31.655 31.823 -0.290 0.000 1.199 93 V HN -0.183 7.808 8.190 -0.236 0.058 0.390 94 Y N 0.851 120.850 120.300 -0.501 0.000 2.002 94 Y HA -0.452 nan 4.550 nan 0.000 0.268 94 Y C 2.230 177.546 175.900 -0.972 0.000 1.177 94 Y CA 4.499 62.076 58.100 -0.872 0.000 1.111 94 Y CB -0.991 36.499 38.460 -1.616 0.000 0.952 94 Y HN 0.481 8.439 8.280 -0.537 0.000 0.491 95 G N -3.140 105.207 108.800 -0.755 0.000 2.476 95 G HA2 -0.520 nan 3.960 nan 0.000 0.218 95 G HA3 -0.520 nan 3.960 nan 0.000 0.218 95 G C 1.125 175.867 174.900 -0.262 0.000 1.164 95 G CA 2.113 46.901 45.100 -0.520 0.000 0.768 95 G HN 0.533 8.356 8.290 -0.778 0.000 0.560 96 K N 1.707 121.950 120.400 -0.261 0.000 2.026 96 K HA -0.280 nan 4.320 nan 0.000 0.208 96 K C 2.391 178.971 176.600 -0.033 0.000 1.048 96 K CA 2.453 58.654 56.287 -0.144 0.000 0.929 96 K CB -0.545 31.853 32.500 -0.171 0.000 0.713 96 K HN -0.714 7.330 8.250 -0.343 0.000 0.439 97 Q N -2.183 117.599 119.800 -0.030 0.000 2.167 97 Q HA -0.260 nan 4.340 nan 0.000 0.202 97 Q C 2.771 179.013 176.000 0.404 0.000 0.970 97 Q CA 2.407 58.297 55.803 0.145 0.000 0.855 97 Q CB -0.442 28.373 28.738 0.128 0.000 0.911 97 Q HN -0.538 7.650 8.270 -0.137 0.000 0.438 98 W N -1.393 119.969 121.300 0.104 0.000 2.409 98 W HA -0.174 nan 4.660 nan 0.000 0.299 98 W C 1.867 178.467 176.519 0.135 0.000 1.203 98 W CA 1.577 59.012 57.345 0.151 0.000 1.298 98 W CB -0.221 29.336 29.460 0.162 0.000 1.127 98 W HN 0.293 8.648 8.180 0.292 0.000 0.528 99 R N -5.234 115.453 120.500 0.312 0.000 2.334 99 R HA 0.096 nan 4.340 nan 0.000 0.212 99 R C 0.038 176.414 176.300 0.126 0.000 0.897 99 R CA -0.551 55.655 56.100 0.176 0.000 1.056 99 R CB 0.685 31.026 30.300 0.069 0.000 1.046 99 R HN -0.603 7.822 8.270 0.258 0.000 0.513 100 A N -2.670 120.249 122.820 0.165 0.000 3.411 100 A HA 0.099 nan 4.320 nan 0.000 0.238 100 A C -1.694 176.070 177.584 0.299 0.000 1.140 100 A CA -0.140 52.017 52.037 0.200 0.000 0.980 100 A CB 0.621 19.651 19.000 0.049 0.000 1.371 100 A HN -0.217 8.044 8.150 0.186 0.000 0.700 101 W N 4.270 125.638 121.300 0.112 0.000 2.489 101 W HA 0.034 nan 4.660 nan 0.000 0.327 101 W C -2.264 174.278 176.519 0.038 0.000 1.436 101 W CA -0.440 56.946 57.345 0.069 0.000 1.315 101 W CB 0.182 29.667 29.460 0.042 0.000 1.373 101 W HN 0.321 8.746 8.180 0.409 0.000 0.557 102 P HA 0.204 nan 4.420 nan 0.000 0.276 102 P C -1.222 176.103 177.300 0.042 0.000 1.243 102 P CA -0.333 62.695 63.100 -0.121 0.000 0.768 102 P CB 0.594 32.194 31.700 -0.167 0.000 0.856 103 T N 1.356 115.925 114.554 0.025 0.000 2.899 103 T HA 0.356 nan 4.350 nan 0.000 0.284 103 T C 0.898 175.603 174.700 0.009 0.000 1.004 103 T CA -2.861 59.292 62.100 0.089 0.000 1.043 103 T CB -0.661 68.236 68.868 0.048 0.000 1.013 103 T HN 0.286 8.347 8.240 -0.123 0.105 0.518 104 P HA -0.081 nan 4.420 nan 0.000 0.218 104 P C -0.330 176.963 177.300 -0.011 0.000 1.148 104 P CA 2.071 65.174 63.100 0.005 0.000 0.822 104 P CB -0.424 31.289 31.700 0.022 0.000 0.784 105 D N -4.114 116.281 120.400 -0.008 0.000 2.323 105 D HA -0.106 nan 4.640 nan 0.000 0.239 105 D C 0.506 176.790 176.300 -0.027 0.000 1.129 105 D CA -0.351 53.642 54.000 -0.013 0.000 0.865 105 D CB -0.558 40.239 40.800 -0.005 0.000 0.913 105 D HN -0.021 8.335 8.370 0.002 0.016 0.517 106 G N 0.652 109.419 108.800 -0.056 0.000 2.213 106 G HA2 -0.482 nan 3.960 nan 0.000 0.236 106 G HA3 -0.482 nan 3.960 nan 0.000 0.236 106 G C -0.647 174.176 174.900 -0.128 0.000 0.991 106 G CA -0.034 45.019 45.100 -0.077 0.000 0.629 106 G HN -0.413 7.750 8.290 -0.062 0.091 0.517 107 R N -0.503 119.931 120.500 -0.110 0.000 2.652 107 R HA -0.032 nan 4.340 nan 0.000 0.271 107 R C -1.341 174.799 176.300 -0.267 0.000 1.129 107 R CA -0.380 55.663 56.100 -0.094 0.000 1.200 107 R CB 0.922 31.214 30.300 -0.013 0.000 1.146 107 R HN -0.340 7.890 8.270 -0.068 0.000 0.581 108 H N -1.675 117.433 119.070 0.063 0.000 2.823 108 H HA 0.320 nan 4.556 nan 0.000 0.332 108 H C -1.043 174.337 175.328 0.087 0.000 0.980 108 H CA -0.607 55.489 56.048 0.080 0.000 1.286 108 H CB 1.689 31.476 29.762 0.041 0.000 1.541 108 H HN 0.219 8.568 8.280 0.114 0.000 0.521 109 I N 5.166 125.867 120.570 0.218 0.000 2.331 109 I HA -0.034 nan 4.170 nan 0.000 0.292 109 I C -1.052 175.161 176.117 0.159 0.000 0.998 109 I CA -2.629 58.758 61.300 0.145 0.000 1.267 109 I CB 0.720 38.769 38.000 0.082 0.000 1.386 109 I HN 0.767 9.080 8.210 0.283 0.067 0.476 110 D N 7.469 127.936 120.400 0.113 0.000 2.453 110 D HA 0.132 nan 4.640 nan 0.000 0.223 110 D C 0.231 176.594 176.300 0.105 0.000 1.183 110 D CA -1.299 52.774 54.000 0.121 0.000 0.933 110 D CB -0.182 40.680 40.800 0.104 0.000 1.038 110 D HN 0.472 8.895 8.370 0.089 0.000 0.513 111 Q N 4.938 124.802 119.800 0.106 0.000 2.224 111 Q HA -0.251 nan 4.340 nan 0.000 0.203 111 Q C 2.262 178.279 176.000 0.029 0.000 0.970 111 Q CA 3.002 58.817 55.803 0.021 0.000 0.865 111 Q CB 0.177 28.894 28.738 -0.035 0.000 0.922 111 Q HN 0.168 8.534 8.270 0.160 0.000 0.445 112 I N -1.909 118.738 120.570 0.128 0.000 2.406 112 I HA -0.226 nan 4.170 nan 0.000 0.249 112 I C 1.546 177.742 176.117 0.133 0.000 1.122 112 I CA 2.437 63.823 61.300 0.143 0.000 1.431 112 I CB -1.028 37.164 38.000 0.321 0.000 1.087 112 I HN -0.490 7.910 8.210 0.193 -0.075 0.424 113 T N 3.416 118.095 114.554 0.207 0.000 2.777 113 T HA -0.209 nan 4.350 nan 0.000 0.266 113 T C 1.941 176.675 174.700 0.057 0.000 1.040 113 T CA 5.242 67.436 62.100 0.156 0.000 1.141 113 T CB -0.259 68.732 68.868 0.205 0.000 0.868 113 T HN -0.434 8.214 8.240 0.246 -0.261 0.444 114 T N 4.794 119.371 114.554 0.038 0.000 2.653 114 T HA -0.354 nan 4.350 nan 0.000 0.268 114 T C 1.602 176.287 174.700 -0.026 0.000 1.035 114 T CA 5.187 67.284 62.100 -0.004 0.000 1.154 114 T CB -0.637 68.216 68.868 -0.025 0.000 0.862 114 T HN -0.207 8.067 8.240 0.055 0.000 0.441 115 V N 2.009 121.903 119.914 -0.035 0.000 2.287 115 V HA -0.385 nan 4.120 nan 0.000 0.248 115 V C 1.533 177.565 176.094 -0.103 0.000 1.053 115 V CA 4.701 66.967 62.300 -0.056 0.000 1.027 115 V CB -0.771 31.033 31.823 -0.032 0.000 0.646 115 V HN -0.399 7.777 8.190 -0.023 0.000 0.447 116 L N -1.896 119.267 121.223 -0.100 0.000 2.083 116 L HA -0.548 nan 4.340 nan 0.000 0.209 116 L C 1.991 178.817 176.870 -0.073 0.000 1.083 116 L CA 3.644 58.417 54.840 -0.113 0.000 0.752 116 L CB -0.580 41.420 42.059 -0.098 0.000 0.899 116 L HN -0.285 7.903 8.230 -0.070 0.000 0.433 117 N N -0.321 118.354 118.700 -0.043 0.000 2.120 117 N HA -0.422 nan 4.740 nan 0.000 0.188 117 N C 2.369 177.856 175.510 -0.038 0.000 1.024 117 N CA 3.609 56.641 53.050 -0.030 0.000 0.852 117 N CB -0.200 38.279 38.487 -0.013 0.000 1.003 117 N HN 0.064 8.326 8.380 -0.032 0.098 0.424 118 Q N 0.395 120.169 119.800 -0.044 0.000 2.079 118 Q HA -0.298 nan 4.340 nan 0.000 0.200 118 Q C 2.833 178.803 176.000 -0.050 0.000 0.974 118 Q CA 3.387 59.166 55.803 -0.041 0.000 0.840 118 Q CB 0.122 28.840 28.738 -0.033 0.000 0.898 118 Q HN 0.048 8.204 8.270 -0.045 0.086 0.430 119 L N -1.405 119.774 121.223 -0.074 0.000 2.141 119 L HA -0.296 nan 4.340 nan 0.000 0.209 119 L C 1.943 178.771 176.870 -0.070 0.000 1.094 119 L CA 2.872 57.660 54.840 -0.085 0.000 0.763 119 L CB -0.227 41.745 42.059 -0.145 0.000 0.908 119 L HN 0.132 8.309 8.230 -0.089 0.000 0.437 120 K N -2.130 118.233 120.400 -0.063 0.000 2.098 120 K HA -0.171 nan 4.320 nan 0.000 0.203 120 K C 1.446 178.022 176.600 -0.039 0.000 1.051 120 K CA 2.409 58.666 56.287 -0.049 0.000 0.957 120 K CB 0.479 32.954 32.500 -0.043 0.000 0.738 120 K HN 0.014 8.215 8.250 -0.066 0.009 0.447 121 N N -3.071 115.608 118.700 -0.036 0.000 2.414 121 N HA 0.054 nan 4.740 nan 0.000 0.177 121 N C -0.442 175.050 175.510 -0.030 0.000 1.062 121 N CA 1.374 54.407 53.050 -0.029 0.000 0.890 121 N CB 1.172 39.645 38.487 -0.024 0.000 1.070 121 N HN -0.137 8.220 8.380 -0.039 0.000 0.454 122 D N -0.835 119.545 120.400 -0.034 0.000 2.879 122 D HA 0.502 nan 4.640 nan 0.000 0.351 122 D C -1.391 174.884 176.300 -0.042 0.000 1.239 122 D CA -2.825 51.155 54.000 -0.034 0.000 0.771 122 D CB 0.239 41.022 40.800 -0.028 0.000 1.176 122 D HN -0.130 8.102 8.370 -0.037 0.116 0.496 123 P HA -0.198 nan 4.420 nan 0.000 0.218 123 P C -0.173 177.074 177.300 -0.088 0.000 1.146 123 P CA 1.786 64.846 63.100 -0.067 0.000 0.813 123 P CB 0.193 31.851 31.700 -0.070 0.000 0.778 124 D N -3.181 117.171 120.400 -0.079 0.000 2.323 124 D HA 0.006 nan 4.640 nan 0.000 0.239 124 D C -0.312 175.955 176.300 -0.054 0.000 1.129 124 D CA 0.056 54.001 54.000 -0.091 0.000 0.865 124 D CB -0.692 40.066 40.800 -0.069 0.000 0.913 124 D HN -0.016 8.289 8.370 -0.062 0.027 0.517 125 S N 0.071 115.750 115.700 -0.035 0.000 2.572 125 S HA -0.095 nan 4.470 nan 0.000 0.279 125 S C 0.596 175.209 174.600 0.021 0.000 1.341 125 S CA 0.345 58.541 58.200 -0.008 0.000 1.043 125 S CB 0.566 63.761 63.200 -0.007 0.000 0.887 125 S HN -0.284 7.916 8.310 -0.040 0.086 0.516 126 R N 4.455 124.974 120.500 0.032 0.000 2.359 126 R HA 0.090 nan 4.340 nan 0.000 0.231 126 R C 0.416 176.745 176.300 0.047 0.000 0.913 126 R CA 0.784 56.922 56.100 0.063 0.000 1.075 126 R CB 0.281 30.616 30.300 0.057 0.000 1.087 126 R HN 0.465 8.746 8.270 0.018 0.000 0.515 127 R N -0.690 119.823 120.500 0.022 0.000 2.694 127 R HA 0.091 nan 4.340 nan 0.000 0.334 127 R C -0.942 175.349 176.300 -0.016 0.000 1.143 127 R CA -0.417 55.682 56.100 -0.002 0.000 1.073 127 R CB 0.197 30.486 30.300 -0.019 0.000 1.366 127 R HN -0.253 7.963 8.270 0.016 0.064 0.577 128 I N 1.876 122.458 120.570 0.020 0.000 2.224 128 I HA 0.019 nan 4.170 nan 0.000 0.293 128 I C -1.835 174.274 176.117 -0.014 0.000 1.155 128 I CA -0.220 61.102 61.300 0.037 0.000 1.297 128 I CB -1.103 36.974 38.000 0.128 0.000 1.487 128 I HN 0.132 8.373 8.210 0.053 0.000 0.564 129 I N 6.402 126.868 120.570 -0.173 0.000 2.569 129 I HA 0.611 nan 4.170 nan 0.000 0.296 129 I C -1.589 174.187 176.117 -0.569 0.000 1.028 129 I CA -1.026 60.009 61.300 -0.442 0.000 1.082 129 I CB 3.727 41.462 38.000 -0.442 0.000 1.264 129 I HN -0.532 7.585 8.210 -0.155 0.000 0.429 130 V N 5.167 124.501 119.914 -0.967 0.000 2.735 130 V HA 0.706 nan 4.120 nan 0.000 0.310 130 V C -2.697 172.880 176.094 -0.863 0.000 1.061 130 V CA -2.805 58.968 62.300 -0.879 0.000 0.913 130 V CB 3.824 35.093 31.823 -0.923 0.000 1.005 130 V HN 0.811 8.230 8.190 -1.285 0.000 0.428 131 S N 5.314 120.817 115.700 -0.328 0.000 2.547 131 S HA 0.639 nan 4.470 nan 0.000 0.281 131 S C -1.242 173.639 174.600 0.468 0.000 1.118 131 S CA -1.104 57.133 58.200 0.061 0.000 0.947 131 S CB 2.040 65.284 63.200 0.074 0.000 1.053 131 S HN 0.271 8.822 8.310 -0.227 -0.378 0.482 132 A N 5.767 128.919 122.820 0.552 0.000 2.343 132 A HA 0.323 nan 4.320 nan 0.000 0.223 132 A C -0.438 177.328 177.584 0.304 0.000 1.214 132 A CA -0.295 52.019 52.037 0.462 0.000 0.900 132 A CB 1.490 20.772 19.000 0.471 0.000 0.942 132 A HN 0.793 9.276 8.150 0.555 0.000 0.507 133 W N 1.238 122.714 121.300 0.293 0.000 1.664 133 W HA -0.010 nan 4.660 nan 0.000 0.428 133 W C -2.170 174.450 176.519 0.169 0.000 0.726 133 W CA -0.817 56.641 57.345 0.188 0.000 1.774 133 W CB -1.402 28.193 29.460 0.225 0.000 1.801 133 W HN -0.751 7.845 8.180 0.693 0.000 0.243 134 N N 3.427 121.948 118.700 -0.299 0.000 2.401 134 N HA -0.013 nan 4.740 nan 0.000 0.255 134 N C 1.067 176.305 175.510 -0.453 0.000 1.110 134 N CA -0.271 52.455 53.050 -0.541 0.000 0.949 134 N CB 1.213 39.021 38.487 -1.131 0.000 1.110 134 N HN -0.531 7.585 8.380 -0.360 0.049 0.490 135 V N 5.405 125.193 119.914 -0.210 0.000 2.343 135 V HA -0.333 nan 4.120 nan 0.000 0.247 135 V C 1.754 177.735 176.094 -0.188 0.000 1.051 135 V CA 3.280 65.473 62.300 -0.177 0.000 1.036 135 V CB -0.361 31.486 31.823 0.040 0.000 0.654 135 V HN 0.273 8.473 8.190 0.017 0.000 0.451 136 G N -1.640 107.059 108.800 -0.169 0.000 2.475 136 G HA2 -0.374 nan 3.960 nan 0.000 0.220 136 G HA3 -0.374 nan 3.960 nan 0.000 0.220 136 G C 0.262 175.040 174.900 -0.203 0.000 1.125 136 G CA 2.018 47.023 45.100 -0.158 0.000 0.755 136 G HN 0.149 8.358 8.290 -0.133 0.000 0.565 137 E N -0.908 119.118 120.200 -0.290 0.000 2.501 137 E HA 0.161 nan 4.350 nan 0.000 0.200 137 E C 1.871 178.307 176.600 -0.273 0.000 1.016 137 E CA -1.214 55.027 56.400 -0.266 0.000 0.921 137 E CB -0.057 29.462 29.700 -0.302 0.000 1.034 137 E HN -0.650 7.458 8.360 -0.364 0.034 0.468 138 L N -0.208 120.828 121.223 -0.312 0.000 2.131 138 L HA -0.336 nan 4.340 nan 0.000 0.210 138 L C 1.654 178.406 176.870 -0.196 0.000 1.092 138 L CA 3.253 57.897 54.840 -0.327 0.000 0.759 138 L CB -0.443 41.385 42.059 -0.386 0.000 0.903 138 L HN -0.753 7.290 8.230 -0.311 0.000 0.435 139 D N -1.549 118.767 120.400 -0.140 0.000 2.264 139 D HA -0.188 nan 4.640 nan 0.000 0.208 139 D C 0.827 177.082 176.300 -0.076 0.000 0.966 139 D CA 2.481 56.430 54.000 -0.085 0.000 0.864 139 D CB -0.563 40.200 40.800 -0.062 0.000 0.933 139 D HN 0.288 8.572 8.370 -0.144 0.000 0.499 140 K N -4.230 116.109 120.400 -0.100 0.000 2.367 140 K HA 0.133 nan 4.320 nan 0.000 0.194 140 K C -0.050 176.503 176.600 -0.077 0.000 1.027 140 K CA -0.811 55.430 56.287 -0.077 0.000 1.075 140 K CB 0.314 32.762 32.500 -0.086 0.000 0.845 140 K HN -0.300 7.710 8.250 -0.136 0.158 0.529 141 M N -0.529 119.002 119.600 -0.114 0.000 2.233 141 M HA -0.080 nan 4.480 nan 0.000 0.350 141 M C 0.807 177.076 176.300 -0.051 0.000 1.176 141 M CA 0.224 55.453 55.300 -0.118 0.000 1.150 141 M CB 1.145 33.624 32.600 -0.201 0.000 1.530 141 M HN -0.837 7.318 8.290 -0.135 0.055 0.459 142 A N 5.658 128.479 122.820 0.000 0.000 1.908 142 A HA -0.179 nan 4.320 nan 0.000 0.218 142 A C -0.818 176.773 177.584 0.011 0.000 1.181 142 A CA 2.544 54.644 52.037 0.106 0.000 0.627 142 A CB 0.238 19.385 19.000 0.245 0.000 0.818 142 A HN 0.508 8.654 8.150 -0.007 0.000 0.445 143 L N -7.234 113.888 121.223 -0.169 0.000 2.479 143 L HA 0.449 nan 4.340 nan 0.000 0.255 143 L C -1.522 175.234 176.870 -0.189 0.000 1.026 143 L CA -2.110 52.590 54.840 -0.233 0.000 0.842 143 L CB 1.787 43.519 42.059 -0.546 0.000 1.444 143 L HN -0.540 7.599 8.230 -0.151 0.000 0.409 144 A N -1.398 121.350 122.820 -0.120 0.000 2.371 144 A HA 0.346 nan 4.320 nan 0.000 0.257 144 A C -1.771 175.791 177.584 -0.037 0.000 1.089 144 A CA -1.384 50.574 52.037 -0.132 0.000 0.794 144 A CB -0.518 18.482 19.000 0.000 0.000 1.029 144 A HN 0.413 8.525 8.150 -0.063 0.000 0.488 145 P HA 0.046 nan 4.420 nan 0.000 0.267 145 P C -0.517 176.963 177.300 0.300 0.000 1.205 145 P CA -0.162 62.927 63.100 -0.018 0.000 0.765 145 P CB 0.008 31.651 31.700 -0.095 0.000 0.828 146 C N 3.092 122.530 119.300 0.230 0.000 2.500 146 C HA -0.124 nan 4.460 nan 0.000 0.279 146 C C 0.176 175.299 174.990 0.222 0.000 1.288 146 C CA 1.871 60.964 59.018 0.125 0.000 1.710 146 C CB 0.029 27.682 27.740 -0.145 0.000 2.052 146 C HN 0.244 8.624 8.230 0.249 0.000 0.488 147 H N -0.633 118.815 119.070 0.630 0.000 2.820 147 H HA 0.117 nan 4.556 nan 0.000 0.248 147 H C -0.550 175.205 175.328 0.711 0.000 1.714 147 H CA -1.687 54.716 56.048 0.592 0.000 1.334 147 H CB -2.168 27.986 29.762 0.653 0.000 1.693 147 H HN -0.381 8.173 8.280 0.456 0.000 0.548 148 A N 1.657 124.867 122.820 0.649 0.000 1.972 148 A HA -0.180 nan 4.320 nan 0.000 0.219 148 A C -1.570 176.451 177.584 0.730 0.000 1.169 148 A CA 2.232 54.668 52.037 0.664 0.000 0.635 148 A CB 1.176 20.458 19.000 0.470 0.000 0.810 148 A HN -0.082 8.367 8.150 0.538 0.023 0.446 149 F N -4.547 115.679 119.950 0.460 0.000 2.688 149 F HA 0.655 nan 4.527 nan 0.000 0.308 149 F C -3.206 172.794 175.800 0.333 0.000 1.117 149 F CA -1.105 57.082 58.000 0.312 0.000 0.976 149 F CB 3.442 42.527 39.000 0.141 0.000 1.291 149 F HN -0.847 7.841 8.300 0.705 0.035 0.439 150 F N 0.905 120.705 119.950 -0.251 0.000 2.668 150 F HA 0.841 nan 4.527 nan 0.000 0.309 150 F C -3.411 172.113 175.800 -0.461 0.000 1.117 150 F CA -1.825 56.032 58.000 -0.238 0.000 0.951 150 F CB 2.890 41.722 39.000 -0.280 0.000 1.323 150 F HN 0.616 8.431 8.300 -0.809 0.000 0.451 151 Q N -0.989 118.692 119.800 -0.198 0.000 2.347 151 Q HA 0.720 nan 4.340 nan 0.000 0.271 151 Q C -2.006 173.848 176.000 -0.244 0.000 1.064 151 Q CA -1.864 53.804 55.803 -0.225 0.000 0.800 151 Q CB 4.758 33.492 28.738 -0.007 0.000 1.304 151 Q HN 0.551 8.788 8.270 -0.055 0.000 0.438 152 F N 4.012 124.021 119.950 0.098 0.000 2.432 152 F HA 0.666 nan 4.527 nan 0.000 0.329 152 F C -1.454 174.462 175.800 0.192 0.000 1.076 152 F CA -0.860 57.228 58.000 0.146 0.000 1.018 152 F CB 2.848 41.903 39.000 0.093 0.000 1.201 152 F HN 0.698 8.961 8.300 0.116 0.106 0.489 153 Y N 0.408 120.857 120.300 0.248 0.000 2.513 153 Y HA 0.352 nan 4.550 nan 0.000 0.340 153 Y C -2.944 173.025 175.900 0.114 0.000 1.055 153 Y CA -0.802 57.378 58.100 0.133 0.000 1.020 153 Y CB 4.052 42.564 38.460 0.087 0.000 1.301 153 Y HN 0.301 8.890 8.280 0.516 0.000 0.453 154 V N 5.582 125.216 119.914 -0.466 0.000 2.483 154 V HA 0.657 nan 4.120 nan 0.000 0.297 154 V C -1.676 174.090 176.094 -0.546 0.000 1.027 154 V CA -0.760 61.346 62.300 -0.324 0.000 0.855 154 V CB 1.609 33.325 31.823 -0.177 0.000 0.995 154 V HN 0.464 8.221 8.190 -0.721 0.000 0.424 155 A N 6.507 129.176 122.820 -0.252 0.000 2.488 155 A HA 0.417 nan 4.320 nan 0.000 0.298 155 A C -1.298 176.279 177.584 -0.012 0.000 1.044 155 A CA -0.989 50.970 52.037 -0.130 0.000 0.693 155 A CB 2.742 21.772 19.000 0.050 0.000 1.272 155 A HN 0.204 8.308 8.150 -0.077 0.000 0.402 156 D N 1.245 121.637 120.400 -0.012 0.000 2.702 156 D HA -0.398 nan 4.640 nan 0.000 0.233 156 D C 0.605 176.909 176.300 0.007 0.000 1.164 156 D CA 1.362 55.365 54.000 0.005 0.000 0.638 156 D CB -1.465 39.351 40.800 0.026 0.000 1.041 156 D HN 0.579 8.933 8.370 -0.026 0.000 0.422 157 G N -5.457 103.338 108.800 -0.008 0.000 2.175 157 G HA2 -0.500 nan 3.960 nan 0.000 0.265 157 G HA3 -0.500 nan 3.960 nan 0.000 0.265 157 G C -1.099 173.809 174.900 0.013 0.000 0.979 157 G CA 0.260 45.358 45.100 -0.003 0.000 0.663 157 G HN 0.078 8.352 8.290 -0.027 0.000 0.533 158 K N 0.092 120.509 120.400 0.030 0.000 2.185 158 K HA 0.665 nan 4.320 nan 0.000 0.269 158 K C -1.988 174.660 176.600 0.079 0.000 0.987 158 K CA -1.711 54.611 56.287 0.058 0.000 0.865 158 K CB 1.510 34.059 32.500 0.081 0.000 1.090 158 K HN -0.346 7.743 8.250 0.026 0.177 0.450 159 L N 5.393 126.669 121.223 0.088 0.000 2.275 159 L HA 0.545 nan 4.340 nan 0.000 0.288 159 L C -2.017 174.983 176.870 0.217 0.000 1.046 159 L CA -1.318 53.606 54.840 0.140 0.000 0.805 159 L CB 1.631 43.745 42.059 0.091 0.000 1.193 159 L HN 0.595 8.864 8.230 0.065 0.000 0.426 160 S N 6.349 122.236 115.700 0.311 0.000 2.689 160 S HA 0.766 nan 4.470 nan 0.000 0.306 160 S C -2.210 172.592 174.600 0.336 0.000 1.104 160 S CA -1.541 56.833 58.200 0.291 0.000 0.973 160 S CB 3.072 66.413 63.200 0.235 0.000 1.121 160 S HN 0.749 9.277 8.310 0.365 0.000 0.523 161 C N 0.720 120.171 119.300 0.252 0.000 2.701 161 C HA 0.581 nan 4.460 nan 0.000 0.336 161 C C -2.627 172.381 174.990 0.030 0.000 1.123 161 C CA -1.226 57.871 59.018 0.131 0.000 1.326 161 C CB 2.471 30.335 27.740 0.206 0.000 1.833 161 C HN 0.530 8.906 8.230 0.245 0.000 0.473 162 Q N 6.775 126.538 119.800 -0.060 0.000 2.316 162 Q HA 0.845 nan 4.340 nan 0.000 0.264 162 Q C -2.585 173.379 176.000 -0.060 0.000 0.987 162 Q CA -1.288 54.433 55.803 -0.136 0.000 0.852 162 Q CB 3.716 32.395 28.738 -0.099 0.000 1.287 162 Q HN 0.641 8.873 8.270 -0.064 0.000 0.448 163 L N 6.661 127.795 121.223 -0.148 0.000 2.329 163 L HA 0.713 nan 4.340 nan 0.000 0.279 163 L C -2.662 174.142 176.870 -0.111 0.000 1.014 163 L CA -0.934 53.862 54.840 -0.073 0.000 0.814 163 L CB 3.598 45.566 42.059 -0.152 0.000 1.257 163 L HN 0.268 8.291 8.230 -0.345 0.000 0.424 164 Y N 6.932 127.196 120.300 -0.061 0.000 2.341 164 Y HA 0.422 nan 4.550 nan 0.000 0.337 164 Y C -2.547 173.314 175.900 -0.065 0.000 1.014 164 Y CA -1.731 56.268 58.100 -0.167 0.000 1.111 164 Y CB 3.252 41.642 38.460 -0.116 0.000 1.194 164 Y HN 0.553 9.025 8.280 0.320 0.000 0.462 165 Q N 7.714 127.180 119.800 -0.558 0.000 2.363 165 Q HA 0.487 nan 4.340 nan 0.000 0.265 165 Q C 0.126 175.930 176.000 -0.327 0.000 1.032 165 Q CA -2.142 53.561 55.803 -0.167 0.000 0.746 165 Q CB 2.273 31.042 28.738 0.051 0.000 1.237 165 Q HN 0.882 8.480 8.270 -1.120 0.000 0.475 166 R N 5.810 126.292 120.500 -0.029 0.000 2.120 166 R HA -0.257 nan 4.340 nan 0.000 0.234 166 R C -0.046 176.308 176.300 0.089 0.000 1.123 166 R CA 2.677 58.805 56.100 0.047 0.000 0.975 166 R CB 0.491 30.867 30.300 0.126 0.000 0.866 166 R HN 0.361 8.721 8.270 0.150 0.000 0.446 167 S N -2.864 112.920 115.700 0.142 0.000 2.571 167 S HA 0.331 nan 4.470 nan 0.000 0.284 167 S C -1.534 173.192 174.600 0.210 0.000 1.128 167 S CA -1.439 56.894 58.200 0.221 0.000 0.970 167 S CB 2.174 65.535 63.200 0.268 0.000 1.039 167 S HN -0.591 7.807 8.310 0.147 0.000 0.485 168 C N 6.951 126.330 119.300 0.132 0.000 2.431 168 C HA 0.308 nan 4.460 nan 0.000 0.321 168 C C -1.907 172.805 174.990 -0.464 0.000 1.202 168 C CA -0.951 58.092 59.018 0.041 0.000 1.398 168 C CB 2.841 30.754 27.740 0.288 0.000 2.047 168 C HN 0.615 8.939 8.230 0.157 0.000 0.465 169 D N 8.218 128.476 120.400 -0.235 0.000 2.380 169 D HA 0.197 nan 4.640 nan 0.000 0.230 169 D C 0.534 176.849 176.300 0.025 0.000 1.154 169 D CA -0.438 53.461 54.000 -0.169 0.000 0.859 169 D CB 0.457 41.426 40.800 0.283 0.000 1.045 169 D HN 0.098 8.480 8.370 0.020 0.000 0.495 170 V N 5.860 125.770 119.914 -0.007 0.000 2.407 170 V HA -0.346 nan 4.120 nan 0.000 0.248 170 V C 1.168 177.372 176.094 0.183 0.000 1.055 170 V CA 4.258 66.581 62.300 0.038 0.000 1.049 170 V CB -0.640 31.140 31.823 -0.073 0.000 0.662 170 V HN 0.755 8.880 8.190 -0.108 0.000 0.455 171 F N -0.209 119.824 119.950 0.137 0.000 2.037 171 F HA -0.306 nan 4.527 nan 0.000 0.291 171 F C 1.639 177.536 175.800 0.161 0.000 1.137 171 F CA 4.325 62.428 58.000 0.172 0.000 1.178 171 F CB 0.331 39.433 39.000 0.170 0.000 0.995 171 F HN -0.768 7.825 8.300 0.393 -0.057 0.472 172 L N -2.884 118.511 121.223 0.287 0.000 2.007 172 L HA -0.292 nan 4.340 nan 0.000 0.205 172 L C 2.367 179.292 176.870 0.092 0.000 1.073 172 L CA 3.251 58.180 54.840 0.149 0.000 0.744 172 L CB -0.041 42.154 42.059 0.226 0.000 0.898 172 L HN -0.249 8.565 8.230 0.491 -0.289 0.435 173 G N -2.463 106.424 108.800 0.146 0.000 2.408 173 G HA2 -0.199 nan 3.960 nan 0.000 0.215 173 G HA3 -0.199 nan 3.960 nan 0.000 0.215 173 G C 1.059 176.068 174.900 0.182 0.000 1.156 173 G CA 1.641 46.832 45.100 0.152 0.000 0.793 173 G HN -0.638 7.771 8.290 0.198 0.000 0.535 174 L N 1.637 122.938 121.223 0.131 0.000 2.056 174 L HA 0.076 nan 4.340 nan 0.000 0.207 174 L C -1.098 175.740 176.870 -0.053 0.000 1.078 174 L CA 2.886 57.762 54.840 0.059 0.000 0.749 174 L CB -2.157 39.905 42.059 0.005 0.000 0.901 174 L HN -0.230 8.078 8.230 0.130 0.000 0.433 175 P HA -0.312 nan 4.420 nan 0.000 0.216 175 P C 1.755 178.967 177.300 -0.148 0.000 1.153 175 P CA 2.998 65.912 63.100 -0.311 0.000 0.858 175 P CB -0.893 30.587 31.700 -0.368 0.000 0.789 176 F N -1.313 118.552 119.950 -0.142 0.000 2.146 176 F HA -0.377 nan 4.527 nan 0.000 0.298 176 F C 0.812 176.568 175.800 -0.074 0.000 1.096 176 F CA 3.467 61.415 58.000 -0.086 0.000 1.275 176 F CB -0.012 38.982 39.000 -0.010 0.000 1.008 176 F HN -0.692 7.722 8.300 0.199 0.005 0.480 177 A N 0.160 123.120 122.820 0.233 0.000 1.873 177 A HA -0.329 nan 4.320 nan 0.000 0.215 177 A C 1.909 179.527 177.584 0.057 0.000 1.186 177 A CA 3.224 55.361 52.037 0.166 0.000 0.616 177 A CB -0.867 18.304 19.000 0.285 0.000 0.823 177 A HN -0.394 7.811 8.150 0.245 0.091 0.442 178 I N -1.629 118.904 120.570 -0.062 0.000 2.127 178 I HA -0.615 nan 4.170 nan 0.000 0.241 178 I C 1.799 177.599 176.117 -0.529 0.000 1.075 178 I CA 4.123 65.261 61.300 -0.269 0.000 1.334 178 I CB -0.411 37.340 38.000 -0.414 0.000 1.040 178 I HN -0.362 7.807 8.210 -0.068 0.000 0.405 179 A N -1.931 120.585 122.820 -0.505 0.000 1.933 179 A HA -0.381 nan 4.320 nan 0.000 0.218 179 A C 2.126 179.476 177.584 -0.390 0.000 1.175 179 A CA 3.119 54.824 52.037 -0.554 0.000 0.628 179 A CB -1.084 17.647 19.000 -0.448 0.000 0.814 179 A HN -0.245 7.653 8.150 -0.419 0.000 0.444 180 S N -0.586 114.895 115.700 -0.364 0.000 2.348 180 S HA -0.328 nan 4.470 nan 0.000 0.221 180 S C 2.173 176.520 174.600 -0.422 0.000 1.033 180 S CA 3.433 61.422 58.200 -0.351 0.000 1.010 180 S CB 0.116 63.164 63.200 -0.253 0.000 0.891 180 S HN -0.393 7.720 8.310 -0.329 0.000 0.442 181 Y N 0.703 120.767 120.300 -0.393 0.000 2.337 181 Y HA -0.278 nan 4.550 nan 0.000 0.293 181 Y C 1.825 177.405 175.900 -0.534 0.000 1.123 181 Y CA 3.279 61.097 58.100 -0.471 0.000 1.201 181 Y CB -0.012 38.094 38.460 -0.589 0.000 1.011 181 Y HN -0.378 7.770 8.280 -0.221 0.000 0.545 182 A N -0.280 122.187 122.820 -0.588 0.000 1.972 182 A HA -0.297 nan 4.320 nan 0.000 0.219 182 A C 1.626 179.231 177.584 0.035 0.000 1.169 182 A CA 2.956 54.760 52.037 -0.390 0.000 0.635 182 A CB -0.970 17.684 19.000 -0.575 0.000 0.810 182 A HN 0.210 7.936 8.150 -0.706 0.000 0.446 183 L N -1.033 120.198 121.223 0.013 0.000 2.056 183 L HA -0.236 nan 4.340 nan 0.000 0.207 183 L C 1.472 178.344 176.870 0.004 0.000 1.078 183 L CA 2.892 57.765 54.840 0.055 0.000 0.749 183 L CB -0.069 41.879 42.059 -0.185 0.000 0.901 183 L HN -0.568 7.569 8.230 -0.145 0.006 0.433 184 L N -1.282 119.900 121.223 -0.068 0.000 2.083 184 L HA -0.321 nan 4.340 nan 0.000 0.209 184 L C 1.689 178.608 176.870 0.081 0.000 1.083 184 L CA 3.276 58.104 54.840 -0.019 0.000 0.752 184 L CB -0.557 41.474 42.059 -0.046 0.000 0.899 184 L HN -0.576 7.489 8.230 -0.148 0.077 0.433 185 V N -0.487 119.499 119.914 0.122 0.000 2.343 185 V HA -0.536 nan 4.120 nan 0.000 0.247 185 V C 2.200 178.309 176.094 0.025 0.000 1.051 185 V CA 4.789 67.175 62.300 0.143 0.000 1.036 185 V CB -1.311 30.580 31.823 0.115 0.000 0.654 185 V HN -0.023 8.128 8.190 0.073 0.082 0.451 186 H N -0.537 118.572 119.070 0.064 0.000 2.299 186 H HA -0.282 nan 4.556 nan 0.000 0.302 186 H C 2.393 177.724 175.328 0.005 0.000 1.078 186 H CA 4.176 60.254 56.048 0.050 0.000 1.323 186 H CB 0.015 29.816 29.762 0.064 0.000 1.381 186 H HN -0.649 7.640 8.280 0.177 0.098 0.498 187 M N -0.622 119.012 119.600 0.056 0.000 2.065 187 M HA -0.514 nan 4.480 nan 0.000 0.259 187 M C 2.431 178.693 176.300 -0.063 0.000 1.069 187 M CA 4.163 59.381 55.300 -0.136 0.000 1.110 187 M CB 0.099 32.454 32.600 -0.409 0.000 1.328 187 M HN -0.027 8.304 8.290 0.068 0.000 0.405 188 M N -1.729 117.827 119.600 -0.072 0.000 2.110 188 M HA -0.467 nan 4.480 nan 0.000 0.257 188 M C 2.295 178.540 176.300 -0.091 0.000 1.071 188 M CA 2.651 57.874 55.300 -0.128 0.000 1.096 188 M CB -1.433 31.028 32.600 -0.231 0.000 1.300 188 M HN 0.030 8.287 8.290 -0.055 0.000 0.411 189 A N -2.442 120.350 122.820 -0.047 0.000 1.892 189 A HA -0.420 nan 4.320 nan 0.000 0.218 189 A C 2.239 179.827 177.584 0.007 0.000 1.188 189 A CA 3.141 55.166 52.037 -0.020 0.000 0.631 189 A CB -1.099 17.898 19.000 -0.004 0.000 0.822 189 A HN 0.071 8.204 8.150 -0.030 0.000 0.447 190 Q N -1.445 118.381 119.800 0.044 0.000 2.124 190 Q HA -0.399 nan 4.340 nan 0.000 0.202 190 Q C 2.369 178.399 176.000 0.050 0.000 0.977 190 Q CA 3.117 58.961 55.803 0.069 0.000 0.850 190 Q CB -0.077 28.741 28.738 0.133 0.000 0.901 190 Q HN -0.198 8.105 8.270 0.054 0.000 0.429 191 Q N -2.815 117.011 119.800 0.042 0.000 2.297 191 Q HA -0.155 nan 4.340 nan 0.000 0.204 191 Q C 2.247 178.233 176.000 -0.022 0.000 0.962 191 Q CA 2.325 58.138 55.803 0.016 0.000 0.879 191 Q CB 0.120 28.861 28.738 0.005 0.000 0.947 191 Q HN -0.277 7.902 8.270 0.034 0.111 0.462 192 C N -3.643 115.636 119.300 -0.035 0.000 2.884 192 C HA 0.170 nan 4.460 nan 0.000 0.287 192 C C -1.131 173.842 174.990 -0.029 0.000 1.310 192 C CA -1.507 57.484 59.018 -0.045 0.000 1.725 192 C CB -0.738 26.957 27.740 -0.074 0.000 2.060 192 C HN -0.441 7.627 8.230 -0.033 0.142 0.618 193 D N -0.713 119.678 120.400 -0.014 0.000 2.708 193 D HA -0.350 nan 4.640 nan 0.000 0.236 193 D C -0.992 175.304 176.300 -0.006 0.000 1.146 193 D CA 1.494 55.490 54.000 -0.006 0.000 0.662 193 D CB -1.729 39.066 40.800 -0.010 0.000 1.059 193 D HN -0.167 8.135 8.370 -0.008 0.063 0.428 194 L N -2.296 118.924 121.223 -0.006 0.000 2.330 194 L HA 0.306 nan 4.340 nan 0.000 0.271 194 L C -0.396 176.481 176.870 0.012 0.000 1.013 194 L CA -1.221 53.617 54.840 -0.003 0.000 0.816 194 L CB 1.844 43.895 42.059 -0.013 0.000 1.287 194 L HN -0.078 8.040 8.230 -0.006 0.108 0.435 195 E N 0.422 120.634 120.200 0.019 0.000 2.349 195 E HA 0.274 nan 4.350 nan 0.000 0.262 195 E C -0.509 176.106 176.600 0.025 0.000 1.088 195 E CA -1.008 55.410 56.400 0.030 0.000 0.899 195 E CB 1.726 31.447 29.700 0.035 0.000 1.044 195 E HN 0.446 8.816 8.360 0.017 0.000 0.420 196 V N -3.878 116.043 119.914 0.012 0.000 2.607 196 V HA 0.688 nan 4.120 nan 0.000 0.289 196 V C -1.115 175.000 176.094 0.035 0.000 1.053 196 V CA -1.880 60.403 62.300 -0.028 0.000 0.996 196 V CB 0.186 31.878 31.823 -0.218 0.000 0.995 196 V HN -0.177 8.032 8.190 0.032 0.000 0.476 197 G N 2.749 111.592 108.800 0.070 0.000 3.223 197 G HA2 0.404 nan 3.960 nan 0.000 0.198 197 G HA3 0.404 nan 3.960 nan 0.000 0.198 197 G C -2.038 172.936 174.900 0.123 0.000 1.980 197 G CA -0.438 44.726 45.100 0.108 0.000 0.828 197 G HN 0.644 8.978 8.290 0.073 0.000 0.680 198 D N -0.161 120.329 120.400 0.150 0.000 2.457 198 D HA 0.729 nan 4.640 nan 0.000 0.240 198 D C -2.180 174.265 176.300 0.241 0.000 1.041 198 D CA -1.453 52.645 54.000 0.164 0.000 0.861 198 D CB 3.298 44.148 40.800 0.084 0.000 1.394 198 D HN -0.462 8.006 8.370 0.163 0.000 0.473 199 F N 3.335 123.381 119.950 0.160 0.000 2.427 199 F HA 0.657 nan 4.527 nan 0.000 0.346 199 F C -2.232 173.705 175.800 0.228 0.000 1.120 199 F CA -1.645 56.467 58.000 0.187 0.000 1.033 199 F CB 2.459 41.580 39.000 0.201 0.000 1.126 199 F HN 0.495 9.031 8.300 0.395 0.000 0.462 200 V N 7.553 127.082 119.914 -0.641 0.000 2.448 200 V HA 0.512 nan 4.120 nan 0.000 0.295 200 V C -2.464 173.235 176.094 -0.659 0.000 1.025 200 V CA -1.278 60.754 62.300 -0.447 0.000 0.859 200 V CB 1.862 33.521 31.823 -0.273 0.000 0.988 200 V HN 0.701 8.443 8.190 -0.747 0.000 0.431 201 W N 9.195 130.174 121.300 -0.535 0.000 2.529 201 W HA 0.507 nan 4.660 nan 0.000 0.321 201 W C -2.143 174.252 176.519 -0.205 0.000 1.047 201 W CA -1.633 55.501 57.345 -0.351 0.000 1.216 201 W CB 2.955 32.402 29.460 -0.022 0.000 1.357 201 W HN 0.703 8.842 8.180 -0.068 0.000 0.489 202 T N 9.109 123.118 114.554 -0.909 0.000 2.848 202 T HA 0.762 nan 4.350 nan 0.000 0.285 202 T C -1.760 171.988 174.700 -1.586 0.000 0.995 202 T CA -0.660 60.895 62.100 -0.909 0.000 0.970 202 T CB 2.903 71.492 68.868 -0.466 0.000 0.976 202 T HN 0.652 8.289 8.240 -1.005 0.000 0.441 203 G N 3.747 111.667 108.800 -1.467 0.000 2.574 203 G HA2 0.820 nan 3.960 nan 0.000 0.299 203 G HA3 0.820 nan 3.960 nan 0.000 0.299 203 G C -2.181 172.227 174.900 -0.820 0.000 1.298 203 G CA -1.262 43.094 45.100 -1.241 0.000 0.952 203 G HN 0.036 7.746 8.290 -0.966 0.000 0.477 204 G N -0.144 108.271 108.800 -0.642 0.000 2.593 204 G HA2 0.172 nan 3.960 nan 0.000 0.212 204 G HA3 0.172 nan 3.960 nan 0.000 0.212 204 G C -1.490 173.402 174.900 -0.013 0.000 1.934 204 G CA -0.200 44.653 45.100 -0.413 0.000 0.861 204 G HN 0.641 8.593 8.290 -0.563 0.000 0.629 205 D N 2.861 123.419 120.400 0.263 0.000 2.435 205 D HA 0.148 nan 4.640 nan 0.000 0.230 205 D C -0.837 175.642 176.300 0.297 0.000 1.215 205 D CA 0.086 54.288 54.000 0.337 0.000 0.947 205 D CB 0.037 41.015 40.800 0.297 0.000 1.048 205 D HN -0.178 8.329 8.370 0.229 0.000 0.512 206 T N 8.401 123.085 114.554 0.217 0.000 2.743 206 T HA 0.579 nan 4.350 nan 0.000 0.293 206 T C -1.228 173.552 174.700 0.133 0.000 0.945 206 T CA -0.326 61.868 62.100 0.158 0.000 1.030 206 T CB -0.150 68.820 68.868 0.169 0.000 0.912 206 T HN 0.288 8.642 8.240 0.189 0.000 0.483 207 H N 3.349 122.421 119.070 0.004 0.000 2.946 207 H HA 0.974 nan 4.556 nan 0.000 0.365 207 H C -2.623 172.646 175.328 -0.097 0.000 1.197 207 H CA -2.433 53.564 56.048 -0.085 0.000 1.131 207 H CB 3.193 32.846 29.762 -0.182 0.000 1.849 207 H HN 0.821 8.928 8.280 -0.289 0.000 0.555 208 L N -1.136 120.103 121.223 0.026 0.000 2.356 208 L HA 0.364 nan 4.340 nan 0.000 0.277 208 L C -1.274 175.555 176.870 -0.069 0.000 0.996 208 L CA -1.575 53.280 54.840 0.026 0.000 0.822 208 L CB 3.063 45.137 42.059 0.025 0.000 1.256 208 L HN -0.171 8.073 8.230 0.023 0.000 0.413 209 Y N 2.194 122.518 120.300 0.040 0.000 2.411 209 Y HA -0.133 nan 4.550 nan 0.000 0.333 209 Y C 1.497 177.288 175.900 -0.182 0.000 1.186 209 Y CA 1.506 59.523 58.100 -0.138 0.000 1.381 209 Y CB 0.245 38.462 38.460 -0.405 0.000 1.273 209 Y HN 0.516 8.906 8.280 0.183 0.000 0.546 210 S N 3.961 119.671 115.700 0.018 0.000 2.383 210 S HA -0.432 nan 4.470 nan 0.000 0.229 210 S C 1.541 176.130 174.600 -0.018 0.000 1.030 210 S CA 3.288 61.486 58.200 -0.003 0.000 1.002 210 S CB -0.170 63.036 63.200 0.010 0.000 0.829 210 S HN 0.528 8.880 8.310 0.071 0.000 0.467 211 N N 0.301 118.967 118.700 -0.056 0.000 2.362 211 N HA -0.024 nan 4.740 nan 0.000 0.211 211 N C -0.551 174.973 175.510 0.023 0.000 1.170 211 N CA 0.538 53.569 53.050 -0.033 0.000 0.828 211 N CB -1.162 37.305 38.487 -0.032 0.000 1.034 211 N HN 0.196 8.519 8.380 -0.072 0.014 0.475 212 H N -0.776 118.264 119.070 -0.050 0.000 2.893 212 H HA 0.243 nan 4.556 nan 0.000 0.270 212 H C 0.455 175.651 175.328 -0.220 0.000 1.095 212 H CA -1.045 54.871 56.048 -0.219 0.000 1.186 212 H CB 1.188 30.763 29.762 -0.312 0.000 1.562 212 H HN -0.297 7.770 8.280 -0.054 0.181 0.536 213 M N 0.396 119.998 119.600 0.003 0.000 2.124 213 M HA -0.515 nan 4.480 nan 0.000 0.253 213 M C 1.791 178.156 176.300 0.108 0.000 1.077 213 M CA 2.996 58.313 55.300 0.029 0.000 1.085 213 M CB -1.226 31.433 32.600 0.099 0.000 1.320 213 M HN -0.787 7.512 8.290 0.015 0.000 0.404 214 D N -2.189 118.259 120.400 0.080 0.000 2.097 214 D HA -0.317 nan 4.640 nan 0.000 0.195 214 D C 2.358 178.690 176.300 0.053 0.000 0.989 214 D CA 3.604 57.660 54.000 0.093 0.000 0.827 214 D CB -0.703 40.119 40.800 0.036 0.000 0.966 214 D HN 0.296 8.693 8.370 0.045 0.000 0.456 215 Q N -1.841 117.910 119.800 -0.083 0.000 2.172 215 Q HA -0.147 nan 4.340 nan 0.000 0.200 215 Q C 2.732 178.701 176.000 -0.052 0.000 0.964 215 Q CA 2.824 58.542 55.803 -0.142 0.000 0.855 215 Q CB -0.239 28.208 28.738 -0.485 0.000 0.918 215 Q HN -0.362 7.794 8.270 -0.137 0.031 0.444 216 T N -0.462 114.009 114.554 -0.138 0.000 2.737 216 T HA -0.320 nan 4.350 nan 0.000 0.265 216 T C 1.873 176.560 174.700 -0.022 0.000 1.038 216 T CA 4.741 66.841 62.100 0.001 0.000 1.144 216 T CB -0.746 68.045 68.868 -0.129 0.000 0.866 216 T HN 0.262 8.368 8.240 -0.224 0.000 0.434 217 H N 3.113 122.201 119.070 0.030 0.000 2.422 217 H HA -0.301 nan 4.556 nan 0.000 0.298 217 H C 2.329 177.675 175.328 0.029 0.000 1.098 217 H CA 3.360 59.422 56.048 0.023 0.000 1.315 217 H CB -0.167 29.599 29.762 0.008 0.000 1.382 217 H HN -0.250 7.983 8.280 -0.078 0.000 0.523 218 L N -1.228 120.088 121.223 0.155 0.000 2.044 218 L HA -0.243 nan 4.340 nan 0.000 0.205 218 L C 1.942 178.864 176.870 0.086 0.000 1.075 218 L CA 2.741 57.644 54.840 0.104 0.000 0.747 218 L CB -0.347 41.769 42.059 0.095 0.000 0.903 218 L HN -0.079 8.147 8.230 0.149 0.094 0.435 219 Q N -0.178 119.699 119.800 0.128 0.000 2.096 219 Q HA -0.332 nan 4.340 nan 0.000 0.204 219 Q C 2.771 178.797 176.000 0.043 0.000 0.982 219 Q CA 3.338 59.203 55.803 0.103 0.000 0.850 219 Q CB 0.065 28.927 28.738 0.206 0.000 0.901 219 Q HN -0.249 8.060 8.270 0.177 0.067 0.422 220 L N -1.124 120.126 121.223 0.046 0.000 2.353 220 L HA -0.260 nan 4.340 nan 0.000 0.220 220 L C 1.559 178.442 176.870 0.022 0.000 1.133 220 L CA 2.250 57.104 54.840 0.024 0.000 0.798 220 L CB -0.273 41.797 42.059 0.019 0.000 0.922 220 L HN 0.356 8.622 8.230 0.060 0.000 0.445 221 S N -1.779 113.935 115.700 0.023 0.000 2.481 221 S HA -0.107 nan 4.470 nan 0.000 0.231 221 S C 0.054 174.632 174.600 -0.037 0.000 0.996 221 S CA 1.838 60.043 58.200 0.008 0.000 0.942 221 S CB 0.349 63.560 63.200 0.018 0.000 0.768 221 S HN -0.332 7.855 8.310 0.040 0.147 0.520 222 R N 0.897 121.333 120.500 -0.106 0.000 2.349 222 R HA 0.020 nan 4.340 nan 0.000 0.299 222 R C -0.825 175.399 176.300 -0.126 0.000 1.027 222 R CA -0.494 55.460 56.100 -0.244 0.000 0.958 222 R CB 0.862 30.768 30.300 -0.656 0.000 1.047 222 R HN -0.594 7.461 8.270 -0.085 0.164 0.468 223 E N 4.380 124.566 120.200 -0.022 0.000 2.344 223 E HA 0.153 nan 4.350 nan 0.000 0.270 223 E C -1.376 175.301 176.600 0.129 0.000 1.021 223 E CA -2.411 54.026 56.400 0.061 0.000 0.887 223 E CB -0.363 29.391 29.700 0.090 0.000 0.997 223 E HN 0.148 8.513 8.360 0.010 0.000 0.429 224 P HA -0.029 nan 4.420 nan 0.000 0.266 224 P C -1.285 176.097 177.300 0.135 0.000 1.195 224 P CA -0.030 63.151 63.100 0.134 0.000 0.768 224 P CB 0.475 32.238 31.700 0.106 0.000 0.838 225 R N 2.915 123.492 120.500 0.129 0.000 2.532 225 R HA 0.415 nan 4.340 nan 0.000 0.272 225 R C -1.307 175.032 176.300 0.066 0.000 1.032 225 R CA -2.821 53.316 56.100 0.062 0.000 1.089 225 R CB -0.152 30.141 30.300 -0.013 0.000 1.098 225 R HN -0.143 8.217 8.270 0.151 0.000 0.526 226 P HA -0.194 nan 4.420 nan 0.000 0.264 226 P C -0.958 176.397 177.300 0.092 0.000 1.173 226 P CA 0.027 63.166 63.100 0.065 0.000 0.761 226 P CB 0.187 31.915 31.700 0.048 0.000 0.794 227 L N 1.818 123.101 121.223 0.100 0.000 2.456 227 L HA 0.147 nan 4.340 nan 0.000 0.272 227 L C -0.494 176.454 176.870 0.130 0.000 1.189 227 L CA -1.187 53.726 54.840 0.121 0.000 0.846 227 L CB -0.439 41.683 42.059 0.105 0.000 1.111 227 L HN 0.228 8.512 8.230 0.090 0.000 0.475 228 P HA 0.206 nan 4.420 nan 0.000 0.275 228 P C -2.364 174.981 177.300 0.074 0.000 1.270 228 P CA -0.592 62.582 63.100 0.123 0.000 0.791 228 P CB 0.914 32.687 31.700 0.122 0.000 1.089 229 K N -1.293 119.108 120.400 0.001 0.000 2.345 229 K HA 0.366 nan 4.320 nan 0.000 0.255 229 K C -2.028 174.468 176.600 -0.173 0.000 0.934 229 K CA -1.464 54.801 56.287 -0.036 0.000 0.801 229 K CB 3.269 35.758 32.500 -0.018 0.000 1.137 229 K HN 0.293 8.535 8.250 -0.013 0.000 0.424 230 L N 5.631 126.679 121.223 -0.291 0.000 2.265 230 L HA 0.484 nan 4.340 nan 0.000 0.288 230 L C -0.898 175.788 176.870 -0.307 0.000 1.058 230 L CA -0.749 53.791 54.840 -0.500 0.000 0.809 230 L CB 0.492 42.002 42.059 -0.915 0.000 1.179 230 L HN 0.322 8.430 8.230 -0.203 0.000 0.429 231 I N 4.722 125.157 120.570 -0.225 0.000 2.474 231 I HA 0.461 nan 4.170 nan 0.000 0.294 231 I C -2.240 173.790 176.117 -0.145 0.000 1.005 231 I CA -1.350 59.861 61.300 -0.148 0.000 1.113 231 I CB 3.890 41.823 38.000 -0.110 0.000 1.289 231 I HN 0.733 8.799 8.210 -0.240 0.000 0.436 232 I N 6.340 126.830 120.570 -0.133 0.000 2.362 232 I HA 0.114 nan 4.170 nan 0.000 0.289 232 I C -0.101 175.912 176.117 -0.174 0.000 0.994 232 I CA -0.509 60.668 61.300 -0.204 0.000 1.158 232 I CB 1.010 38.928 38.000 -0.136 0.000 1.315 232 I HN 0.139 8.289 8.210 -0.101 0.000 0.451 233 K N 5.419 125.693 120.400 -0.208 0.000 2.296 233 K HA -0.140 nan 4.320 nan 0.000 0.200 233 K C -0.493 176.026 176.600 -0.136 0.000 1.048 233 K CA 1.772 57.969 56.287 -0.149 0.000 0.966 233 K CB 0.460 32.875 32.500 -0.142 0.000 0.754 233 K HN 0.584 8.556 8.250 -0.278 0.111 0.466 234 R N -1.335 119.062 120.500 -0.171 0.000 2.771 234 R HA 0.079 nan 4.340 nan 0.000 0.274 234 R C -2.017 174.174 176.300 -0.181 0.000 0.987 234 R CA -0.711 55.289 56.100 -0.165 0.000 0.908 234 R CB 2.437 32.624 30.300 -0.188 0.000 1.213 234 R HN -0.434 7.660 8.270 -0.207 0.052 0.468 235 K N 3.250 123.549 120.400 -0.167 0.000 2.419 235 K HA 0.334 nan 4.320 nan 0.000 0.244 235 K C -1.998 174.453 176.600 -0.248 0.000 1.045 235 K CA -3.336 52.851 56.287 -0.168 0.000 1.004 235 K CB 0.451 32.898 32.500 -0.089 0.000 1.376 235 K HN 0.326 8.490 8.250 -0.143 0.000 0.460 236 P HA -0.011 nan 4.420 nan 0.000 0.270 236 P C -0.645 176.504 177.300 -0.252 0.000 1.227 236 P CA -0.281 62.562 63.100 -0.427 0.000 0.788 236 P CB 0.861 32.096 31.700 -0.774 0.000 0.926 237 E N -1.328 118.773 120.200 -0.165 0.000 2.204 237 E HA -0.192 nan 4.350 nan 0.000 0.194 237 E C -0.361 176.196 176.600 -0.071 0.000 0.989 237 E CA 1.786 58.134 56.400 -0.087 0.000 0.824 237 E CB 0.626 30.300 29.700 -0.044 0.000 0.756 237 E HN 0.558 8.821 8.360 -0.161 0.000 0.477 238 S N -5.965 109.683 115.700 -0.087 0.000 2.643 238 S HA 0.209 nan 4.470 nan 0.000 0.270 238 S C -0.350 174.217 174.600 -0.055 0.000 1.166 238 S CA -1.110 57.047 58.200 -0.072 0.000 0.815 238 S CB 2.101 65.284 63.200 -0.028 0.000 1.139 238 S HN -0.743 7.467 8.310 -0.134 0.020 0.472 239 I N 1.280 121.747 120.570 -0.172 0.000 2.567 239 I HA -0.201 nan 4.170 nan 0.000 0.257 239 I C -0.715 175.378 176.117 -0.040 0.000 1.184 239 I CA 2.052 63.307 61.300 -0.076 0.000 1.451 239 I CB 0.494 38.272 38.000 -0.370 0.000 1.089 239 I HN 0.487 8.542 8.210 -0.286 -0.016 0.441 240 F N -2.481 117.588 119.950 0.199 0.000 2.692 240 F HA 0.020 nan 4.527 nan 0.000 0.303 240 F C 0.299 176.182 175.800 0.139 0.000 1.114 240 F CA -0.291 57.807 58.000 0.164 0.000 1.361 240 F CB -0.544 38.520 39.000 0.108 0.000 1.063 240 F HN -0.810 7.172 8.300 -0.492 0.022 0.550 241 D N -0.951 119.578 120.400 0.214 0.000 2.571 241 D HA 0.242 nan 4.640 nan 0.000 0.239 241 D C -1.796 174.483 176.300 -0.035 0.000 1.267 241 D CA 0.289 54.335 54.000 0.077 0.000 0.823 241 D CB 1.205 41.996 40.800 -0.015 0.000 1.056 241 D HN -0.138 8.161 8.370 0.188 0.184 0.494 242 Y N -0.109 120.244 120.300 0.089 0.000 2.307 242 Y HA -0.055 nan 4.550 nan 0.000 0.324 242 Y C -0.885 175.094 175.900 0.133 0.000 1.238 242 Y CA 0.567 58.713 58.100 0.076 0.000 1.280 242 Y CB 1.243 39.799 38.460 0.160 0.000 1.248 242 Y HN -0.769 7.766 8.280 0.424 0.000 0.508 243 R N -0.331 120.309 120.500 0.234 0.000 2.854 243 R HA 0.316 nan 4.340 nan 0.000 0.271 243 R C 0.368 176.868 176.300 0.333 0.000 0.994 243 R CA -2.011 54.247 56.100 0.264 0.000 0.945 243 R CB 2.149 32.544 30.300 0.158 0.000 1.194 243 R HN 0.143 8.809 8.270 0.120 -0.324 0.476 244 F N 4.632 124.718 119.950 0.227 0.000 2.147 244 F HA -0.457 nan 4.527 nan 0.000 0.301 244 F C 1.051 176.955 175.800 0.174 0.000 1.084 244 F CA 3.785 61.890 58.000 0.175 0.000 1.268 244 F CB 0.044 39.061 39.000 0.028 0.000 1.009 244 F HN 0.755 9.358 8.300 0.505 0.000 0.486 245 E N -4.086 116.219 120.200 0.175 0.000 2.338 245 E HA -0.301 nan 4.350 nan 0.000 0.197 245 E C 1.508 178.046 176.600 -0.103 0.000 1.007 245 E CA 2.433 58.858 56.400 0.041 0.000 0.849 245 E CB -1.410 28.346 29.700 0.093 0.000 0.774 245 E HN 0.392 8.914 8.360 0.294 0.015 0.506 246 D N -0.229 120.050 120.400 -0.201 0.000 2.371 246 D HA -0.087 nan 4.640 nan 0.000 0.221 246 D C -0.986 174.922 176.300 -0.653 0.000 0.986 246 D CA 2.533 56.257 54.000 -0.459 0.000 0.899 246 D CB 0.077 40.495 40.800 -0.638 0.000 0.902 246 D HN 0.061 8.177 8.370 -0.108 0.189 0.530 247 F N -2.946 116.872 119.950 -0.220 0.000 2.561 247 F HA 0.556 nan 4.527 nan 0.000 0.321 247 F C -1.178 174.440 175.800 -0.305 0.000 1.065 247 F CA -1.048 56.783 58.000 -0.281 0.000 0.934 247 F CB 3.823 42.600 39.000 -0.371 0.000 1.215 247 F HN -0.909 7.228 8.300 -0.165 0.064 0.471 248 E N -0.717 119.414 120.200 -0.115 0.000 2.343 248 E HA 0.433 nan 4.350 nan 0.000 0.278 248 E C -1.693 174.781 176.600 -0.209 0.000 0.910 248 E CA -1.275 55.033 56.400 -0.153 0.000 0.757 248 E CB 4.565 34.194 29.700 -0.117 0.000 1.218 248 E HN 0.456 8.745 8.360 -0.118 0.000 0.435 249 I N 0.082 120.521 120.570 -0.219 0.000 2.330 249 I HA 0.554 nan 4.170 nan 0.000 0.289 249 I C -1.161 174.887 176.117 -0.115 0.000 1.001 249 I CA -1.370 59.782 61.300 -0.246 0.000 1.193 249 I CB 0.617 38.425 38.000 -0.320 0.000 1.345 249 I HN 0.224 8.327 8.210 -0.177 0.000 0.461 250 E N 6.499 126.643 120.200 -0.094 0.000 2.197 250 E HA 0.131 nan 4.350 nan 0.000 0.281 250 E C 0.212 176.817 176.600 0.009 0.000 0.995 250 E CA -0.934 55.443 56.400 -0.038 0.000 0.808 250 E CB 1.700 31.373 29.700 -0.045 0.000 1.093 250 E HN 0.614 8.894 8.360 -0.132 0.000 0.394 251 G N 4.928 113.746 108.800 0.031 0.000 2.212 251 G HA2 -0.400 nan 3.960 nan 0.000 0.255 251 G HA3 -0.400 nan 3.960 nan 0.000 0.255 251 G C -1.419 173.544 174.900 0.106 0.000 1.062 251 G CA 0.143 45.270 45.100 0.046 0.000 0.815 251 G HN 0.544 8.847 8.290 0.021 0.000 0.497 252 Y N 0.750 121.021 120.300 -0.047 0.000 2.385 252 Y HA 0.012 nan 4.550 nan 0.000 0.341 252 Y C -2.477 173.389 175.900 -0.056 0.000 0.965 252 Y CA -1.425 56.646 58.100 -0.047 0.000 1.180 252 Y CB 0.751 39.175 38.460 -0.060 0.000 1.139 252 Y HN -0.372 8.006 8.280 0.163 0.000 0.502 253 D N 8.461 128.634 120.400 -0.378 0.000 2.441 253 D HA 0.388 nan 4.640 nan 0.000 0.287 253 D C -2.290 173.719 176.300 -0.486 0.000 1.198 253 D CA -3.757 50.014 54.000 -0.382 0.000 0.894 253 D CB 1.219 41.900 40.800 -0.198 0.000 1.070 253 D HN 0.052 8.268 8.370 -0.257 0.000 0.499 254 P HA 0.395 nan 4.420 nan 0.000 0.279 254 P C -0.451 176.677 177.300 -0.286 0.000 1.276 254 P CA -0.798 62.012 63.100 -0.484 0.000 0.801 254 P CB 1.701 33.017 31.700 -0.639 0.000 1.127 255 H N 0.589 119.578 119.070 -0.136 0.000 2.509 255 H HA 0.186 nan 4.556 nan 0.000 0.360 255 H C -1.387 173.905 175.328 -0.060 0.000 1.398 255 H CA -0.268 55.738 56.048 -0.071 0.000 1.429 255 H CB -0.989 28.758 29.762 -0.025 0.000 1.611 255 H HN 0.318 8.564 8.280 0.107 0.099 0.606 256 P HA -0.017 nan 4.420 nan 0.000 0.275 256 P C -0.911 176.432 177.300 0.071 0.000 1.266 256 P CA -0.537 62.598 63.100 0.058 0.000 0.793 256 P CB 0.776 32.512 31.700 0.060 0.000 1.074 257 G N -1.289 107.554 108.800 0.071 0.000 2.527 257 G HA2 0.030 nan 3.960 nan 0.000 0.248 257 G HA3 0.030 nan 3.960 nan 0.000 0.248 257 G C -1.017 173.945 174.900 0.103 0.000 1.231 257 G CA -0.426 44.729 45.100 0.090 0.000 0.838 257 G HN 0.032 8.362 8.290 0.067 0.000 0.570 258 I N 0.367 121.015 120.570 0.129 0.000 2.465 258 I HA 0.096 nan 4.170 nan 0.000 0.291 258 I C -0.765 175.468 176.117 0.194 0.000 1.014 258 I CA -1.148 60.259 61.300 0.179 0.000 1.093 258 I CB 3.507 41.688 38.000 0.303 0.000 1.267 258 I HN -0.103 8.177 8.210 0.116 0.000 0.431 259 K N 4.773 125.256 120.400 0.139 0.000 2.098 259 K HA 0.245 nan 4.320 nan 0.000 0.258 259 K C -1.685 174.963 176.600 0.080 0.000 0.973 259 K CA -1.610 54.743 56.287 0.110 0.000 0.898 259 K CB 1.002 33.538 32.500 0.060 0.000 1.057 259 K HN 0.027 8.343 8.250 0.109 0.000 0.447 260 A N 2.164 124.999 122.820 0.025 0.000 2.385 260 A HA 0.347 nan 4.320 nan 0.000 0.290 260 A C -2.506 175.030 177.584 -0.080 0.000 1.094 260 A CA -2.366 49.539 52.037 -0.220 0.000 0.729 260 A CB 1.010 19.658 19.000 -0.588 0.000 1.194 260 A HN -0.039 8.144 8.150 0.055 0.000 0.442 261 P HA 0.216 nan 4.420 nan 0.000 0.279 261 P C -1.631 175.756 177.300 0.145 0.000 1.252 261 P CA -0.420 62.723 63.100 0.071 0.000 0.811 261 P CB 1.099 32.826 31.700 0.044 0.000 1.035 262 V N -6.882 113.055 119.914 0.038 0.000 2.823 262 V HA 0.410 nan 4.120 nan 0.000 0.312 262 V C -1.019 175.032 176.094 -0.071 0.000 1.072 262 V CA -2.176 60.099 62.300 -0.040 0.000 0.937 262 V CB 2.372 34.145 31.823 -0.082 0.000 1.013 262 V HN 0.006 8.202 8.190 0.009 0.000 0.430 263 A N 4.820 127.576 122.820 -0.107 0.000 2.332 263 A HA 0.336 nan 4.320 nan 0.000 0.258 263 A C -0.074 177.459 177.584 -0.085 0.000 1.087 263 A CA -0.128 51.861 52.037 -0.080 0.000 0.802 263 A CB 0.191 19.147 19.000 -0.074 0.000 1.042 263 A HN 0.359 8.411 8.150 -0.163 0.000 0.489 264 I N 0.000 120.531 120.570 -0.066 0.000 2.984 264 I HA 0.000 nan 4.170 nan 0.000 0.288 264 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 264 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 264 I HN 0.000 8.178 8.210 -0.053 0.000 0.494