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 1fs0_1_G DATA FIRST_RESID 19 DATA SEQUENCE KITKAMEMVA ASKMRKSQDR MAASRPYAET MRKVIGHLAH XXXXYKHPYL DATA SEQUENCE EDRDVKRVGY LVVSTDRGLC GGLNINLFKK LLAEMKTWTD KGVQCDLAMI DATA SEQUENCE GSKGVSFFNS VGGNVVAQVT GMGDNPSLSE LIGPVKVMLQ AYDEGRLDKL DATA SEQUENCE YIVSNKFINT MSQVPTISQL LPLPXXXXXX XKHKSWDYLY EPDPKALLDT DATA SEQUENCE LLRRYVESQV YQGVVENLAS EQAARMVAMK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.601 176.600 0.001 0.000 0.988 19 K CA 0.000 56.288 56.287 0.001 0.000 0.838 19 K CB 0.000 32.501 32.500 0.001 0.000 1.064 20 I N 2.164 122.735 120.570 0.001 0.000 2.852 20 I HA -0.065 4.104 4.170 -0.001 0.000 0.264 20 I C 1.988 178.105 176.117 0.001 0.000 1.179 20 I CA 1.864 63.165 61.300 0.001 0.000 1.480 20 I CB -0.052 37.949 38.000 0.001 0.000 1.111 20 I HN 0.334 nan 8.210 nan 0.000 0.441 21 T N -1.207 113.347 114.554 0.001 0.000 2.896 21 T HA -0.138 4.211 4.350 -0.001 0.000 0.263 21 T C 1.907 176.608 174.700 0.002 0.000 1.050 21 T CA 1.200 63.301 62.100 0.002 0.000 1.140 21 T CB -0.141 68.727 68.868 0.001 0.000 0.877 21 T HN 0.095 nan 8.240 nan 0.000 0.457 22 K N 2.448 122.849 120.400 0.002 0.000 2.097 22 K HA 0.250 4.569 4.320 -0.001 0.000 0.206 22 K C 2.332 178.933 176.600 0.003 0.000 1.049 22 K CA 1.575 57.864 56.287 0.003 0.000 0.933 22 K CB -1.056 31.446 32.500 0.002 0.000 0.717 22 K HN 0.396 nan 8.250 nan 0.000 0.442 23 A N 0.746 123.567 122.820 0.002 0.000 1.898 23 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 23 A C 2.322 179.907 177.584 0.002 0.000 1.181 23 A CA 1.661 53.699 52.037 0.002 0.000 0.620 23 A CB -0.592 18.408 19.000 0.001 0.000 0.819 23 A HN 0.481 nan 8.150 nan 0.000 0.442 24 M N -0.374 119.227 119.600 0.002 0.000 2.108 24 M HA -0.226 4.254 4.480 -0.001 0.000 0.261 24 M C 1.949 178.251 176.300 0.003 0.000 1.066 24 M CA 2.047 57.348 55.300 0.002 0.000 1.107 24 M CB -0.217 32.384 32.600 0.002 0.000 1.356 24 M HN 0.556 nan 8.290 nan 0.000 0.406 25 E N -0.564 119.638 120.200 0.004 0.000 2.107 25 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 25 E C 2.009 178.612 176.600 0.006 0.000 0.982 25 E CA 1.148 57.552 56.400 0.006 0.000 0.809 25 E CB -0.083 29.620 29.700 0.007 0.000 0.756 25 E HN 0.487 nan 8.360 nan 0.000 0.459 26 M N 0.575 120.178 119.600 0.004 0.000 2.086 26 M HA -0.130 4.350 4.480 -0.001 0.000 0.261 26 M C 2.483 178.784 176.300 0.002 0.000 1.067 26 M CA 1.123 56.425 55.300 0.003 0.000 1.116 26 M CB -0.780 31.822 32.600 0.002 0.000 1.348 26 M HN 0.045 nan 8.290 nan 0.000 0.407 27 V N 0.618 120.533 119.914 0.001 0.000 2.295 27 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 27 V C 2.729 178.822 176.094 -0.001 0.000 1.049 27 V CA 1.934 64.234 62.300 -0.000 0.000 1.024 27 V CB -1.364 30.459 31.823 -0.000 0.000 0.648 27 V HN 0.498 nan 8.190 nan 0.000 0.447 28 A N -0.137 122.684 122.820 0.001 0.000 1.898 28 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 28 A C 2.414 179.999 177.584 0.001 0.000 1.181 28 A CA 1.935 53.973 52.037 0.002 0.000 0.620 28 A CB -0.752 18.252 19.000 0.007 0.000 0.819 28 A HN 0.569 nan 8.150 nan 0.000 0.442 29 A N -0.824 121.998 122.820 0.004 0.000 1.933 29 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 29 A C 2.456 180.037 177.584 -0.004 0.000 1.175 29 A CA 2.110 54.150 52.037 0.004 0.000 0.628 29 A CB -0.886 18.118 19.000 0.008 0.000 0.814 29 A HN 0.540 nan 8.150 nan 0.000 0.444 30 S N -0.507 115.190 115.700 -0.005 0.000 2.368 30 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 30 S C 2.033 176.624 174.600 -0.016 0.000 1.030 30 S CA 1.811 60.006 58.200 -0.009 0.000 0.999 30 S CB -0.276 62.920 63.200 -0.006 0.000 0.844 30 S HN 0.626 nan 8.310 nan 0.000 0.459 31 K N 0.129 120.519 120.400 -0.018 0.000 2.057 31 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 31 K C 2.213 178.786 176.600 -0.046 0.000 1.050 31 K CA 1.552 57.823 56.287 -0.027 0.000 0.935 31 K CB -0.277 32.209 32.500 -0.024 0.000 0.715 31 K HN 0.350 nan 8.250 nan 0.000 0.439 32 M N 1.348 120.922 119.600 -0.044 0.000 2.117 32 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 32 M C 1.822 178.072 176.300 -0.084 0.000 1.065 32 M CA 1.614 56.871 55.300 -0.073 0.000 1.114 32 M CB -0.013 32.566 32.600 -0.035 0.000 1.361 32 M HN -0.051 nan 8.290 nan 0.000 0.408 33 R N -0.385 120.086 120.500 -0.048 0.000 2.096 33 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 33 R C 2.283 178.553 176.300 -0.050 0.000 1.127 33 R CA 1.093 57.168 56.100 -0.041 0.000 0.968 33 R CB -0.419 29.869 30.300 -0.020 0.000 0.861 33 R HN 0.306 nan 8.270 nan 0.000 0.440 34 K N 0.413 120.784 120.400 -0.048 0.000 2.025 34 K HA -0.032 4.288 4.320 -0.001 0.000 0.207 34 K C 2.037 178.597 176.600 -0.067 0.000 1.049 34 K CA 1.389 57.649 56.287 -0.044 0.000 0.933 34 K CB -0.078 32.401 32.500 -0.035 0.000 0.714 34 K HN 0.023 nan 8.250 nan 0.000 0.438 35 S N 1.247 116.885 115.700 -0.103 0.000 2.383 35 S HA -0.118 4.352 4.470 -0.001 0.000 0.227 35 S C 1.932 176.423 174.600 -0.181 0.000 1.026 35 S CA 1.034 59.144 58.200 -0.151 0.000 0.981 35 S CB -0.045 63.034 63.200 -0.202 0.000 0.818 35 S HN 0.369 nan 8.310 nan 0.000 0.472 36 Q N 0.626 120.317 119.800 -0.181 0.000 2.119 36 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 36 Q C 1.484 177.437 176.000 -0.079 0.000 0.972 36 Q CA 1.192 56.900 55.803 -0.159 0.000 0.847 36 Q CB -0.096 28.569 28.738 -0.121 0.000 0.903 36 Q HN 0.426 nan 8.270 nan 0.000 0.433 37 D N 0.218 120.586 120.400 -0.055 0.000 2.117 37 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 37 D C 1.831 178.125 176.300 -0.011 0.000 0.982 37 D CA 0.973 54.960 54.000 -0.022 0.000 0.828 37 D CB -0.091 40.700 40.800 -0.014 0.000 0.967 37 D HN 0.161 nan 8.370 nan 0.000 0.464 38 R N 0.019 120.506 120.500 -0.022 0.000 2.083 38 R HA -0.053 4.287 4.340 -0.001 0.000 0.237 38 R C 2.540 178.842 176.300 0.005 0.000 1.137 38 R CA 1.064 57.169 56.100 0.009 0.000 0.951 38 R CB -0.251 30.040 30.300 -0.014 0.000 0.851 38 R HN 0.226 nan 8.270 nan 0.000 0.434 39 M N -0.076 119.491 119.600 -0.056 0.000 2.073 39 M HA -0.198 4.282 4.480 -0.001 0.000 0.258 39 M C 2.566 178.872 176.300 0.011 0.000 1.070 39 M CA 2.013 57.285 55.300 -0.047 0.000 1.103 39 M CB -0.436 32.113 32.600 -0.084 0.000 1.321 39 M HN 0.260 nan 8.290 nan 0.000 0.405 40 A N 0.119 122.944 122.820 0.009 0.000 1.933 40 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 40 A C 2.296 179.909 177.584 0.049 0.000 1.175 40 A CA 1.801 53.857 52.037 0.031 0.000 0.628 40 A CB -0.848 18.166 19.000 0.022 0.000 0.814 40 A HN 0.533 nan 8.150 nan 0.000 0.444 41 A N 0.099 122.949 122.820 0.050 0.000 2.119 41 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 41 A C 2.305 179.941 177.584 0.088 0.000 1.153 41 A CA 1.786 53.859 52.037 0.060 0.000 0.692 41 A CB -0.659 18.370 19.000 0.048 0.000 0.799 41 A HN 0.943 nan 8.150 nan 0.000 0.458 42 S N -0.716 115.056 115.700 0.119 0.000 2.527 42 S HA 0.003 4.473 4.470 -0.001 0.000 0.222 42 S C 1.821 176.518 174.600 0.162 0.000 0.985 42 S CA 0.414 58.714 58.200 0.168 0.000 0.921 42 S CB -0.274 63.091 63.200 0.275 0.000 0.772 42 S HN 0.601 nan 8.310 nan 0.000 0.529 43 R N 1.855 122.431 120.500 0.128 0.000 2.070 43 R HA 0.039 4.379 4.340 -0.001 0.000 0.233 43 R C -0.646 175.741 176.300 0.146 0.000 1.137 43 R CA 1.705 57.883 56.100 0.129 0.000 0.945 43 R CB -1.715 28.642 30.300 0.095 0.000 0.845 43 R HN 0.378 nan 8.270 nan 0.000 0.430 44 P HA -0.243 nan 4.420 nan 0.000 0.215 44 P C 1.015 178.407 177.300 0.153 0.000 1.163 44 P CA 1.388 64.561 63.100 0.121 0.000 0.894 44 P CB -0.175 31.588 31.700 0.104 0.000 0.791 45 Y N 0.205 120.541 120.300 0.059 0.000 2.145 45 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 45 Y C 2.381 178.342 175.900 0.102 0.000 1.145 45 Y CA 1.991 60.127 58.100 0.061 0.000 1.148 45 Y CB -0.820 37.663 38.460 0.038 0.000 0.981 45 Y HN -0.122 nan 8.280 nan 0.000 0.507 46 A N 0.077 123.110 122.820 0.355 0.000 1.898 46 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 46 A C 2.023 179.767 177.584 0.267 0.000 1.181 46 A CA 1.832 54.076 52.037 0.346 0.000 0.620 46 A CB -0.647 18.529 19.000 0.292 0.000 0.819 46 A HN 0.629 nan 8.150 nan 0.000 0.442 47 E N -0.959 119.344 120.200 0.172 0.000 2.107 47 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 47 E C 2.006 178.630 176.600 0.041 0.000 0.982 47 E CA 1.420 57.884 56.400 0.108 0.000 0.809 47 E CB -0.208 29.549 29.700 0.094 0.000 0.756 47 E HN 0.557 nan 8.360 nan 0.000 0.459 48 T N 1.005 115.570 114.554 0.019 0.000 2.777 48 T HA -0.163 4.186 4.350 -0.001 0.000 0.266 48 T C 1.829 176.487 174.700 -0.069 0.000 1.040 48 T CA 1.169 63.256 62.100 -0.022 0.000 1.141 48 T CB -0.134 68.709 68.868 -0.043 0.000 0.868 48 T HN 0.077 nan 8.240 nan 0.000 0.444 49 M N 1.022 120.553 119.600 -0.115 0.000 2.108 49 M HA -0.040 4.440 4.480 -0.001 0.000 0.261 49 M C 2.147 178.335 176.300 -0.188 0.000 1.066 49 M CA 1.517 56.728 55.300 -0.149 0.000 1.107 49 M CB -0.091 32.442 32.600 -0.112 0.000 1.356 49 M HN -0.087 nan 8.290 nan 0.000 0.406 50 R N 0.329 120.690 120.500 -0.232 0.000 2.096 50 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 50 R C 1.822 178.003 176.300 -0.199 0.000 1.127 50 R CA 1.784 57.638 56.100 -0.411 0.000 0.968 50 R CB -0.368 29.737 30.300 -0.325 0.000 0.861 50 R HN 0.424 nan 8.270 nan 0.000 0.440 51 K N -0.842 119.504 120.400 -0.091 0.000 2.103 51 K HA -0.010 4.310 4.320 -0.001 0.000 0.204 51 K C 1.871 178.482 176.600 0.018 0.000 1.052 51 K CA 1.291 57.561 56.287 -0.029 0.000 0.945 51 K CB 0.053 32.558 32.500 0.008 0.000 0.722 51 K HN -0.001 nan 8.250 nan 0.000 0.443 52 V N 1.722 121.643 119.914 0.012 0.000 2.358 52 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 52 V C 2.133 178.270 176.094 0.071 0.000 1.047 52 V CA 1.464 63.806 62.300 0.069 0.000 1.035 52 V CB -0.339 31.470 31.823 -0.024 0.000 0.658 52 V HN 0.264 nan 8.190 nan 0.000 0.452 53 I N 0.818 121.369 120.570 -0.033 0.000 2.226 53 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 53 I C 2.593 178.713 176.117 0.004 0.000 1.100 53 I CA 1.727 62.999 61.300 -0.047 0.000 1.374 53 I CB -0.865 37.033 38.000 -0.170 0.000 1.057 53 I HN 0.415 nan 8.210 nan 0.000 0.413 54 G N -0.191 108.598 108.800 -0.018 0.000 2.440 54 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 54 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 54 G C 1.640 176.567 174.900 0.044 0.000 1.154 54 G CA 0.921 46.018 45.100 -0.004 0.000 0.767 54 G HN 0.391 nan 8.290 nan 0.000 0.552 55 H N 0.844 119.896 119.070 -0.030 0.000 2.290 55 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 55 H C 2.593 178.017 175.328 0.160 0.000 1.087 55 H CA 1.460 57.491 56.048 -0.027 0.000 1.291 55 H CB -0.326 29.486 29.762 0.083 0.000 1.369 55 H HN 0.234 nan 8.280 nan 0.000 0.492 56 L N 0.039 121.509 121.223 0.413 0.000 2.093 56 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 56 L C 2.901 179.876 176.870 0.176 0.000 1.085 56 L CA 1.050 56.079 54.840 0.315 0.000 0.755 56 L CB -0.807 41.372 42.059 0.200 0.000 0.904 56 L HN 0.277 nan 8.230 nan 0.000 0.435 57 A N -1.697 121.197 122.820 0.124 0.000 2.066 57 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 57 A C 1.388 179.023 177.584 0.084 0.000 1.157 57 A CA 0.545 52.626 52.037 0.074 0.000 0.670 57 A CB -0.548 18.469 19.000 0.029 0.000 0.804 57 A HN 0.370 nan 8.150 nan 0.000 0.453 64 K N 5.107 125.221 120.400 -0.475 0.000 2.234 64 K HA 0.286 4.606 4.320 -0.001 0.000 0.277 64 K C -0.649 175.640 176.600 -0.518 0.000 1.038 64 K CA -0.439 55.660 56.287 -0.314 0.000 0.888 64 K CB 0.387 32.778 32.500 -0.182 0.000 1.091 64 K HN 0.719 nan 8.250 nan 0.000 0.467 65 H N 5.531 124.445 119.070 -0.260 0.000 2.928 65 H HA 0.048 4.604 4.556 -0.001 0.000 0.338 65 H C -1.804 173.468 175.328 -0.092 0.000 1.047 65 H CA -1.416 54.552 56.048 -0.133 0.000 1.435 65 H CB 1.265 31.015 29.762 -0.021 0.000 1.428 65 H HN 0.522 nan 8.280 nan 0.000 0.590 66 P HA -0.198 nan 4.420 nan 0.000 0.217 66 P C 0.827 178.441 177.300 0.523 0.000 1.148 66 P CA 1.316 64.554 63.100 0.230 0.000 0.834 66 P CB -0.010 31.829 31.700 0.232 0.000 0.783 67 Y N -1.349 119.188 120.300 0.396 0.000 2.571 67 Y HA 0.027 4.576 4.550 -0.000 0.000 0.294 67 Y C 1.853 177.764 175.900 0.018 0.000 1.141 67 Y CA 0.164 58.303 58.100 0.064 0.000 1.308 67 Y CB -1.151 37.254 38.460 -0.091 0.000 1.002 67 Y HN 0.023 nan 8.280 nan 0.000 0.551 68 L N 0.231 121.586 121.223 0.219 0.000 2.728 68 L HA 0.191 4.531 4.340 -0.001 0.000 0.238 68 L C 0.303 177.215 176.870 0.070 0.000 1.143 68 L CA 0.032 54.932 54.840 0.100 0.000 0.937 68 L CB 0.056 42.155 42.059 0.065 0.000 1.225 68 L HN 0.091 nan 8.230 nan 0.000 0.507 69 E N -1.326 118.930 120.200 0.094 0.000 2.367 69 E HA 0.341 4.691 4.350 -0.001 0.000 0.273 69 E C -1.421 175.227 176.600 0.079 0.000 0.903 69 E CA -0.935 55.500 56.400 0.059 0.000 0.764 69 E CB 1.901 31.615 29.700 0.024 0.000 1.252 69 E HN -0.159 nan 8.360 nan 0.000 0.446 70 D N 1.437 121.869 120.400 0.054 0.000 2.313 70 D HA 0.297 4.937 4.640 -0.001 0.000 0.247 70 D C 0.106 176.429 176.300 0.038 0.000 1.094 70 D CA -0.030 54.004 54.000 0.056 0.000 0.925 70 D CB 1.080 41.909 40.800 0.048 0.000 1.188 70 D HN 0.513 nan 8.370 nan 0.000 0.430 71 R N -0.351 120.166 120.500 0.028 0.000 2.752 71 R HA 0.365 4.704 4.340 -0.001 0.000 0.271 71 R C -1.154 175.143 176.300 -0.006 0.000 1.026 71 R CA -0.896 55.203 56.100 -0.002 0.000 0.901 71 R CB 0.679 30.961 30.300 -0.030 0.000 1.243 71 R HN 0.127 nan 8.270 nan 0.000 0.463 72 D N 0.771 121.164 120.400 -0.013 0.000 2.487 72 D HA 0.070 4.710 4.640 -0.001 0.000 0.243 72 D C -0.518 175.765 176.300 -0.028 0.000 1.154 72 D CA 0.083 54.081 54.000 -0.003 0.000 0.876 72 D CB 0.989 41.785 40.800 -0.006 0.000 1.161 72 D HN 0.342 nan 8.370 nan 0.000 0.478 73 V N 5.956 125.870 119.914 -0.001 0.000 2.339 73 V HA 0.138 4.257 4.120 -0.001 0.000 0.261 73 V C 1.111 177.163 176.094 -0.070 0.000 1.058 73 V CA -0.059 62.204 62.300 -0.061 0.000 0.897 73 V CB 0.870 32.678 31.823 -0.026 0.000 1.052 73 V HN 0.607 nan 8.190 nan 0.000 0.480 74 K N 3.733 124.064 120.400 -0.114 0.000 2.313 74 K HA 0.336 4.656 4.320 -0.001 0.000 0.197 74 K C 0.408 176.931 176.600 -0.129 0.000 1.061 74 K CA 0.330 56.566 56.287 -0.086 0.000 0.980 74 K CB 0.505 32.963 32.500 -0.071 0.000 0.888 74 K HN 0.507 nan 8.250 nan 0.000 0.502 75 R N 0.754 121.134 120.500 -0.200 0.000 2.698 75 R HA 0.384 4.724 4.340 -0.001 0.000 0.275 75 R C -1.193 174.914 176.300 -0.322 0.000 1.001 75 R CA -0.847 55.123 56.100 -0.216 0.000 0.896 75 R CB 2.342 32.558 30.300 -0.139 0.000 1.218 75 R HN -0.103 nan 8.270 nan 0.000 0.462 76 V N -1.565 118.124 119.914 -0.374 0.000 2.864 76 V HA 0.973 5.092 4.120 -0.001 0.000 0.314 76 V C -0.049 175.884 176.094 -0.268 0.000 1.073 76 V CA -0.755 61.288 62.300 -0.428 0.000 0.956 76 V CB 1.995 33.366 31.823 -0.753 0.000 1.023 76 V HN 0.848 nan 8.190 nan 0.000 0.435 77 G N 1.521 110.149 108.800 -0.286 0.000 2.495 77 G HA2 0.703 4.662 3.960 -0.001 0.000 0.318 77 G HA3 0.703 4.662 3.960 -0.001 0.000 0.318 77 G C -1.985 172.762 174.900 -0.255 0.000 1.257 77 G CA -0.650 44.343 45.100 -0.178 0.000 0.962 77 G HN 0.703 nan 8.290 nan 0.000 0.483 78 Y N 0.621 120.953 120.300 0.054 0.000 2.391 78 Y HA 0.479 5.028 4.550 -0.000 0.000 0.341 78 Y C 0.008 175.913 175.900 0.008 0.000 0.965 78 Y CA -0.740 57.401 58.100 0.068 0.000 1.067 78 Y CB 2.533 41.011 38.460 0.030 0.000 1.199 78 Y HN 0.294 nan 8.280 nan 0.000 0.450 79 L N 4.618 125.943 121.223 0.170 0.000 2.262 79 L HA 0.523 4.863 4.340 -0.001 0.000 0.288 79 L C -0.867 176.070 176.870 0.112 0.000 1.035 79 L CA -0.637 54.259 54.840 0.093 0.000 0.820 79 L CB 0.732 42.824 42.059 0.054 0.000 1.204 79 L HN 0.390 nan 8.230 nan 0.000 0.424 80 V N 4.697 124.657 119.914 0.076 0.000 2.398 80 V HA 0.337 4.456 4.120 -0.001 0.000 0.286 80 V C 0.025 176.179 176.094 0.100 0.000 1.026 80 V CA -0.719 61.631 62.300 0.084 0.000 0.868 80 V CB 1.841 33.672 31.823 0.013 0.000 0.982 80 V HN 0.340 nan 8.190 nan 0.000 0.443 81 V N 4.972 124.951 119.914 0.109 0.000 2.333 81 V HA 0.548 4.668 4.120 -0.001 0.000 0.274 81 V C 0.373 176.533 176.094 0.111 0.000 1.028 81 V CA -0.136 62.217 62.300 0.089 0.000 0.851 81 V CB 1.208 33.058 31.823 0.045 0.000 1.000 81 V HN 1.021 nan 8.190 nan 0.000 0.456 82 S N 2.801 118.584 115.700 0.139 0.000 2.638 82 S HA 0.758 5.227 4.470 -0.001 0.000 0.302 82 S C 0.052 174.693 174.600 0.069 0.000 1.096 82 S CA -0.329 57.949 58.200 0.130 0.000 0.953 82 S CB 1.996 65.403 63.200 0.345 0.000 1.107 82 S HN 0.835 nan 8.310 nan 0.000 0.503 83 T N -0.943 113.625 114.554 0.024 0.000 2.788 83 T HA 0.365 4.715 4.350 -0.001 0.000 0.287 83 T C -0.037 174.691 174.700 0.046 0.000 1.007 83 T CA -0.303 61.807 62.100 0.018 0.000 1.005 83 T CB 0.241 69.103 68.868 -0.010 0.000 1.012 83 T HN 0.585 nan 8.240 nan 0.000 0.530 84 D N 0.004 120.424 120.400 0.034 0.000 2.366 84 D HA 0.153 4.792 4.640 -0.001 0.000 0.205 84 D C 0.597 176.917 176.300 0.035 0.000 1.022 84 D CA 0.414 54.438 54.000 0.042 0.000 0.868 84 D CB 0.463 41.282 40.800 0.032 0.000 0.953 84 D HN 0.486 nan 8.370 nan 0.000 0.514 85 R N -0.449 120.064 120.500 0.022 0.000 2.807 85 R HA 0.600 4.940 4.340 -0.001 0.000 0.276 85 R C 0.573 176.879 176.300 0.008 0.000 0.979 85 R CA -0.741 55.368 56.100 0.016 0.000 0.928 85 R CB 1.871 32.177 30.300 0.009 0.000 1.191 85 R HN -0.141 nan 8.270 nan 0.000 0.471 86 G N 0.440 109.246 108.800 0.009 0.000 2.504 86 G HA2 0.274 4.234 3.960 -0.001 0.000 0.257 86 G HA3 0.274 4.234 3.960 -0.001 0.000 0.257 86 G C 0.011 174.908 174.900 -0.006 0.000 1.451 86 G CA -0.721 44.380 45.100 0.002 0.000 1.059 86 G HN 0.599 nan 8.290 nan 0.000 0.550 87 L N -1.324 119.894 121.223 -0.008 0.000 3.677 87 L HA -0.212 4.127 4.340 -0.001 0.000 0.464 87 L C 0.612 177.472 176.870 -0.016 0.000 1.278 87 L CA 0.340 55.174 54.840 -0.010 0.000 0.806 87 L CB -1.365 40.691 42.059 -0.005 0.000 1.610 87 L HN 0.729 nan 8.230 nan 0.000 0.867 88 C N -2.603 116.681 119.300 -0.027 0.000 3.061 88 C HA 0.636 5.095 4.460 -0.001 0.000 0.249 88 C C 1.668 176.630 174.990 -0.047 0.000 2.060 88 C CA -0.381 58.617 59.018 -0.033 0.000 1.649 88 C CB -0.480 27.237 27.740 -0.039 0.000 3.268 88 C HN 1.115 nan 8.230 nan 0.000 0.457 89 G N 2.022 110.798 108.800 -0.041 0.000 2.652 89 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.318 89 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.318 89 G C 0.854 175.711 174.900 -0.072 0.000 1.295 89 G CA 0.519 45.591 45.100 -0.048 0.000 0.999 89 G HN 1.606 nan 8.290 nan 0.000 0.548 90 G N -0.878 107.874 108.800 -0.081 0.000 3.448 90 G HA2 0.445 4.404 3.960 -0.001 0.000 0.261 90 G HA3 0.445 4.404 3.960 -0.001 0.000 0.261 90 G C 1.395 176.203 174.900 -0.153 0.000 1.173 90 G CA 0.945 45.977 45.100 -0.114 0.000 0.835 90 G HN 0.764 nan 8.290 nan 0.000 0.534 91 L N 0.738 121.875 121.223 -0.144 0.000 1.990 91 L HA -0.110 4.230 4.340 -0.001 0.000 0.213 91 L C 2.265 178.972 176.870 -0.271 0.000 1.072 91 L CA 1.825 56.571 54.840 -0.158 0.000 0.755 91 L CB -0.251 41.740 42.059 -0.113 0.000 0.889 91 L HN 0.163 nan 8.230 nan 0.000 0.432 92 N N -0.468 118.000 118.700 -0.387 0.000 2.135 92 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 92 N C 2.004 176.907 175.510 -1.013 0.000 1.027 92 N CA 1.733 54.304 53.050 -0.798 0.000 0.849 92 N CB -0.245 37.749 38.487 -0.822 0.000 1.002 92 N HN 0.378 nan 8.380 nan 0.000 0.425 93 I N 1.987 122.196 120.570 -0.603 0.000 2.113 93 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 93 I C 1.703 177.658 176.117 -0.270 0.000 1.064 93 I CA 1.180 62.243 61.300 -0.395 0.000 1.320 93 I CB -0.327 37.546 38.000 -0.210 0.000 1.028 93 I HN 0.113 nan 8.210 nan 0.000 0.406 94 N N 0.521 119.092 118.700 -0.215 0.000 2.223 94 N HA -0.161 4.578 4.740 -0.001 0.000 0.185 94 N C 1.749 177.194 175.510 -0.109 0.000 1.016 94 N CA 1.103 54.076 53.050 -0.129 0.000 0.863 94 N CB -0.418 38.007 38.487 -0.103 0.000 0.983 94 N HN 0.248 nan 8.380 nan 0.000 0.429 95 L N 0.212 121.330 121.223 -0.174 0.000 2.044 95 L HA 0.069 4.409 4.340 -0.001 0.000 0.205 95 L C 1.966 178.880 176.870 0.074 0.000 1.075 95 L CA 1.287 56.079 54.840 -0.079 0.000 0.747 95 L CB -0.686 41.297 42.059 -0.126 0.000 0.903 95 L HN 0.057 nan 8.230 nan 0.000 0.435 96 F N -0.132 119.757 119.950 -0.102 0.000 2.126 96 F HA -0.304 4.223 4.527 -0.001 0.000 0.299 96 F C 2.607 178.371 175.800 -0.059 0.000 1.096 96 F CA 1.182 59.122 58.000 -0.100 0.000 1.255 96 F CB -0.318 38.410 39.000 -0.453 0.000 0.997 96 F HN 0.098 nan 8.300 nan 0.000 0.479 97 K N 1.039 121.501 120.400 0.103 0.000 2.009 97 K HA -0.260 4.060 4.320 -0.001 0.000 0.210 97 K C 2.152 178.781 176.600 0.049 0.000 1.049 97 K CA 1.679 57.999 56.287 0.056 0.000 0.929 97 K CB -0.197 32.307 32.500 0.007 0.000 0.714 97 K HN 0.051 nan 8.250 nan 0.000 0.440 98 K N 0.603 121.022 120.400 0.033 0.000 2.097 98 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 98 K C 2.166 178.771 176.600 0.008 0.000 1.049 98 K CA 1.321 57.617 56.287 0.015 0.000 0.933 98 K CB -0.124 32.380 32.500 0.007 0.000 0.717 98 K HN 0.123 nan 8.250 nan 0.000 0.442 99 L N 1.417 122.656 121.223 0.027 0.000 2.056 99 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 99 L C 1.942 178.782 176.870 -0.050 0.000 1.078 99 L CA 1.386 56.190 54.840 -0.061 0.000 0.749 99 L CB -0.317 41.719 42.059 -0.037 0.000 0.901 99 L HN 0.183 nan 8.230 nan 0.000 0.433 100 L N -0.291 120.971 121.223 0.065 0.000 2.046 100 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 100 L C 2.739 179.633 176.870 0.039 0.000 1.077 100 L CA 1.243 56.133 54.840 0.084 0.000 0.747 100 L CB -0.995 41.138 42.059 0.122 0.000 0.896 100 L HN 0.400 nan 8.230 nan 0.000 0.432 101 A N -0.119 122.714 122.820 0.021 0.000 1.883 101 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 101 A C 2.202 179.776 177.584 -0.018 0.000 1.186 101 A CA 1.901 53.938 52.037 0.001 0.000 0.624 101 A CB -0.475 18.520 19.000 -0.008 0.000 0.822 101 A HN 0.475 nan 8.150 nan 0.000 0.444 102 E N -0.839 119.344 120.200 -0.029 0.000 2.106 102 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 102 E C 2.127 178.773 176.600 0.077 0.000 0.984 102 E CA 1.229 57.610 56.400 -0.032 0.000 0.806 102 E CB -0.264 29.425 29.700 -0.018 0.000 0.750 102 E HN 0.671 nan 8.360 nan 0.000 0.458 103 M N 0.778 120.431 119.600 0.088 0.000 2.080 103 M HA -0.199 4.280 4.480 -0.001 0.000 0.260 103 M C 2.457 178.880 176.300 0.205 0.000 1.068 103 M CA 1.445 56.870 55.300 0.209 0.000 1.109 103 M CB -0.224 32.425 32.600 0.082 0.000 1.342 103 M HN -0.064 nan 8.290 nan 0.000 0.405 104 K N 0.192 120.654 120.400 0.103 0.000 2.057 104 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 104 K C 1.923 178.559 176.600 0.061 0.000 1.049 104 K CA 2.056 58.390 56.287 0.079 0.000 0.931 104 K CB -0.209 32.317 32.500 0.042 0.000 0.714 104 K HN 0.479 nan 8.250 nan 0.000 0.440 105 T N -2.285 112.264 114.554 -0.009 0.000 2.803 105 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 105 T C 1.693 176.358 174.700 -0.058 0.000 1.052 105 T CA 1.171 63.214 62.100 -0.094 0.000 1.136 105 T CB -0.524 68.206 68.868 -0.231 0.000 0.864 105 T HN 0.479 nan 8.240 nan 0.000 0.467 106 W N 2.018 123.353 121.300 0.059 0.000 2.444 106 W HA -0.006 4.654 4.660 -0.000 0.000 0.308 106 W C 3.209 179.763 176.519 0.059 0.000 1.183 106 W CA 1.072 58.460 57.345 0.072 0.000 1.340 106 W CB -0.462 29.066 29.460 0.113 0.000 1.138 106 W HN 0.358 nan 8.180 nan 0.000 0.510 107 T N -2.548 112.192 114.554 0.310 0.000 2.881 107 T HA -0.185 4.165 4.350 -0.001 0.000 0.270 107 T C 1.170 175.949 174.700 0.132 0.000 1.068 107 T CA 1.608 63.821 62.100 0.189 0.000 1.131 107 T CB -0.520 68.434 68.868 0.143 0.000 0.871 107 T HN -0.083 nan 8.240 nan 0.000 0.479 108 D N 1.865 122.331 120.400 0.111 0.000 2.218 108 D HA -0.005 4.634 4.640 -0.001 0.000 0.204 108 D C 1.765 178.110 176.300 0.075 0.000 0.976 108 D CA 0.986 55.028 54.000 0.070 0.000 0.853 108 D CB -0.122 40.702 40.800 0.039 0.000 0.939 108 D HN 0.523 nan 8.370 nan 0.000 0.481 109 K N -0.771 119.696 120.400 0.111 0.000 2.417 109 K HA 0.273 4.593 4.320 -0.001 0.000 0.196 109 K C 0.972 177.649 176.600 0.127 0.000 1.023 109 K CA 0.343 56.700 56.287 0.116 0.000 1.122 109 K CB 0.838 33.426 32.500 0.147 0.000 0.850 109 K HN 0.079 nan 8.250 nan 0.000 0.521 110 G N 0.884 109.755 108.800 0.117 0.000 2.143 110 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.249 110 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.249 110 G C -0.033 174.926 174.900 0.098 0.000 0.981 110 G CA -0.134 45.021 45.100 0.092 0.000 0.665 110 G HN 0.144 nan 8.290 nan 0.000 0.528 111 V N 1.556 121.562 119.914 0.153 0.000 2.364 111 V HA 0.367 4.487 4.120 -0.001 0.000 0.272 111 V C 0.775 176.911 176.094 0.069 0.000 1.036 111 V CA -0.401 61.961 62.300 0.103 0.000 0.880 111 V CB 1.410 33.347 31.823 0.189 0.000 0.991 111 V HN 0.470 nan 8.190 nan 0.000 0.460 112 Q N 2.859 122.662 119.800 0.005 0.000 2.373 112 Q HA 0.368 4.708 4.340 -0.001 0.000 0.255 112 Q C -0.735 175.256 176.000 -0.015 0.000 0.980 112 Q CA -0.194 55.615 55.803 0.010 0.000 0.882 112 Q CB 1.180 29.915 28.738 -0.004 0.000 1.249 112 Q HN 0.748 nan 8.270 nan 0.000 0.438 113 C N 2.143 121.466 119.300 0.040 0.000 2.369 113 C HA 0.429 4.889 4.460 -0.001 0.000 0.322 113 C C -0.676 174.350 174.990 0.061 0.000 1.258 113 C CA -0.982 58.080 59.018 0.074 0.000 1.487 113 C CB 0.979 28.838 27.740 0.200 0.000 2.165 113 C HN 0.720 nan 8.230 nan 0.000 0.483 114 D N 2.050 122.478 120.400 0.046 0.000 2.185 114 D HA 0.702 5.342 4.640 -0.001 0.000 0.247 114 D C -0.669 175.663 176.300 0.053 0.000 1.027 114 D CA -0.097 53.919 54.000 0.026 0.000 0.861 114 D CB 1.416 42.216 40.800 -0.001 0.000 1.202 114 D HN 0.377 nan 8.370 nan 0.000 0.453 115 L N 0.917 122.139 121.223 -0.001 0.000 2.362 115 L HA 0.709 5.049 4.340 -0.001 0.000 0.275 115 L C -0.320 176.527 176.870 -0.038 0.000 0.998 115 L CA -1.109 53.708 54.840 -0.039 0.000 0.820 115 L CB 1.985 43.912 42.059 -0.219 0.000 1.270 115 L HN 0.334 nan 8.230 nan 0.000 0.415 116 A N 3.830 126.642 122.820 -0.012 0.000 2.267 116 A HA 0.712 5.032 4.320 -0.001 0.000 0.315 116 A C -0.624 176.955 177.584 -0.008 0.000 1.297 116 A CA -0.447 51.589 52.037 -0.003 0.000 0.865 116 A CB 0.979 19.987 19.000 0.013 0.000 1.165 116 A HN 0.650 nan 8.150 nan 0.000 0.513 117 M N 3.258 122.851 119.600 -0.012 0.000 2.144 117 M HA 0.552 5.031 4.480 -0.001 0.000 0.356 117 M C -1.076 175.249 176.300 0.041 0.000 1.217 117 M CA -0.526 54.777 55.300 0.005 0.000 1.087 117 M CB 0.139 32.743 32.600 0.007 0.000 1.609 117 M HN 0.531 nan 8.290 nan 0.000 0.467 118 I N 4.894 125.501 120.570 0.060 0.000 2.382 118 I HA 0.737 4.907 4.170 -0.001 0.000 0.286 118 I C 0.300 176.468 176.117 0.084 0.000 1.002 118 I CA -0.490 60.847 61.300 0.062 0.000 1.135 118 I CB 1.305 39.336 38.000 0.052 0.000 1.288 118 I HN 0.858 nan 8.210 nan 0.000 0.448 119 G N 3.509 112.356 108.800 0.078 0.000 2.784 119 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.686 119 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.686 119 G C 0.168 175.136 174.900 0.113 0.000 1.156 119 G CA -0.315 44.838 45.100 0.089 0.000 0.757 119 G HN 0.527 nan 8.290 nan 0.000 0.642 120 S N 1.022 116.781 115.700 0.098 0.000 2.356 120 S HA -0.114 4.356 4.470 -0.001 0.000 0.223 120 S C 2.530 177.219 174.600 0.148 0.000 1.032 120 S CA 1.652 59.914 58.200 0.104 0.000 1.005 120 S CB -0.188 63.058 63.200 0.077 0.000 0.867 120 S HN 0.686 nan 8.310 nan 0.000 0.449 121 K N 1.131 121.633 120.400 0.169 0.000 2.074 121 K HA -0.061 4.259 4.320 -0.001 0.000 0.209 121 K C 2.292 179.124 176.600 0.387 0.000 1.048 121 K CA 1.468 57.900 56.287 0.241 0.000 0.926 121 K CB -1.214 31.408 32.500 0.203 0.000 0.713 121 K HN 0.474 nan 8.250 nan 0.000 0.444 122 G N 0.771 109.831 108.800 0.433 0.000 2.408 122 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 122 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 122 G C 1.729 176.825 174.900 0.328 0.000 1.150 122 G CA 0.692 46.067 45.100 0.458 0.000 0.776 122 G HN 0.136 nan 8.290 nan 0.000 0.542 123 V N 1.835 121.885 119.914 0.226 0.000 2.358 123 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 123 V C 3.276 179.461 176.094 0.151 0.000 1.047 123 V CA 2.364 64.764 62.300 0.166 0.000 1.035 123 V CB -0.373 31.516 31.823 0.110 0.000 0.658 123 V HN 0.614 nan 8.190 nan 0.000 0.452 124 S N -0.183 115.608 115.700 0.151 0.000 2.371 124 S HA -0.195 4.274 4.470 -0.001 0.000 0.224 124 S C 1.984 176.633 174.600 0.082 0.000 1.029 124 S CA 1.360 59.624 58.200 0.106 0.000 0.978 124 S CB -0.764 62.501 63.200 0.109 0.000 0.833 124 S HN 0.473 nan 8.310 nan 0.000 0.466 125 F N 1.915 121.844 119.950 -0.035 0.000 2.069 125 F HA 0.031 4.558 4.527 -0.001 0.000 0.298 125 F C 1.751 177.304 175.800 -0.411 0.000 1.113 125 F CA 1.234 59.090 58.000 -0.239 0.000 1.214 125 F CB -0.572 38.169 39.000 -0.432 0.000 0.978 125 F HN 0.182 nan 8.300 nan 0.000 0.474 126 F N 0.465 120.315 119.950 -0.166 0.000 2.325 126 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 126 F C 2.180 177.869 175.800 -0.186 0.000 1.090 126 F CA 0.963 58.826 58.000 -0.228 0.000 1.392 126 F CB -0.883 38.040 39.000 -0.129 0.000 1.053 126 F HN -0.030 nan 8.300 nan 0.000 0.521 127 N N -0.431 118.272 118.700 0.005 0.000 2.166 127 N HA -0.177 4.563 4.740 -0.001 0.000 0.186 127 N C 2.159 177.609 175.510 -0.101 0.000 1.019 127 N CA 1.423 54.462 53.050 -0.019 0.000 0.856 127 N CB -0.657 37.830 38.487 0.000 0.000 0.993 127 N HN 0.201 nan 8.380 nan 0.000 0.426 128 S N 0.224 115.807 115.700 -0.194 0.000 2.357 128 S HA -0.063 4.407 4.470 -0.001 0.000 0.221 128 S C 1.803 176.216 174.600 -0.311 0.000 1.031 128 S CA 1.397 59.451 58.200 -0.244 0.000 0.982 128 S CB -0.218 62.812 63.200 -0.284 0.000 0.853 128 S HN 0.189 nan 8.310 nan 0.000 0.458 129 V N -1.267 118.342 119.914 -0.507 0.000 3.649 129 V HA 0.596 4.715 4.120 -0.001 0.000 0.275 129 V C 1.032 176.980 176.094 -0.243 0.000 1.281 129 V CA 0.300 62.329 62.300 -0.451 0.000 1.143 129 V CB -1.231 30.147 31.823 -0.741 0.000 0.892 129 V HN 0.792 nan 8.190 nan 0.000 0.441 130 G N -1.049 107.659 108.800 -0.154 0.000 2.710 130 G HA2 0.442 4.402 3.960 -0.001 0.000 0.668 130 G HA3 0.442 4.402 3.960 -0.001 0.000 0.668 130 G C 0.099 175.040 174.900 0.068 0.000 1.320 130 G CA -0.377 44.700 45.100 -0.039 0.000 0.860 130 G HN 2.424 nan 8.290 nan 0.000 0.538 131 G N -1.126 107.727 108.800 0.089 0.000 2.453 131 G HA2 0.396 4.356 3.960 -0.001 0.000 0.665 131 G HA3 0.396 4.356 3.960 -0.001 0.000 0.665 131 G C -0.574 174.365 174.900 0.063 0.000 1.411 131 G CA 0.420 45.603 45.100 0.137 0.000 0.889 131 G HN 1.608 nan 8.290 nan 0.000 0.651 132 N N 0.651 119.369 118.700 0.029 0.000 2.645 132 N HA 0.387 5.127 4.740 -0.001 0.000 0.233 132 N C 0.004 175.506 175.510 -0.012 0.000 1.058 132 N CA -0.511 52.547 53.050 0.012 0.000 0.942 132 N CB 0.755 39.250 38.487 0.014 0.000 1.210 132 N HN 0.343 nan 8.380 nan 0.000 0.512 133 V N 4.638 124.546 119.914 -0.009 0.000 2.353 133 V HA 0.024 4.144 4.120 -0.001 0.000 0.264 133 V C 1.495 177.586 176.094 -0.006 0.000 1.049 133 V CA -0.372 61.914 62.300 -0.023 0.000 0.896 133 V CB 0.788 32.607 31.823 -0.008 0.000 1.025 133 V HN 0.580 nan 8.190 nan 0.000 0.475 134 V N 1.954 121.864 119.914 -0.007 0.000 3.406 134 V HA 0.692 4.812 4.120 -0.001 0.000 0.263 134 V C 0.697 176.794 176.094 0.005 0.000 1.172 134 V CA 0.839 63.140 62.300 0.001 0.000 1.140 134 V CB -0.374 31.449 31.823 0.001 0.000 0.784 134 V HN 0.955 nan 8.190 nan 0.000 0.467 135 A N 0.321 123.143 122.820 0.004 0.000 2.590 135 A HA 0.697 5.017 4.320 -0.001 0.000 0.294 135 A C -1.037 176.555 177.584 0.012 0.000 1.046 135 A CA -0.189 51.855 52.037 0.010 0.000 0.684 135 A CB 1.267 20.274 19.000 0.012 0.000 1.279 135 A HN 0.747 nan 8.150 nan 0.000 0.415 136 Q N -0.180 119.631 119.800 0.019 0.000 2.575 136 Q HA 0.787 5.126 4.340 -0.001 0.000 0.290 136 Q C -2.158 173.860 176.000 0.028 0.000 0.963 136 Q CA -0.936 54.882 55.803 0.025 0.000 0.783 136 Q CB 2.041 30.797 28.738 0.031 0.000 1.467 136 Q HN 1.850 nan 8.270 nan 0.000 0.402 137 V N 1.323 121.258 119.914 0.034 0.000 2.711 137 V HA 0.715 4.835 4.120 -0.001 0.000 0.304 137 V C -1.255 174.863 176.094 0.041 0.000 1.097 137 V CA 0.583 62.904 62.300 0.034 0.000 0.906 137 V CB 2.007 33.849 31.823 0.033 0.000 1.015 137 V HN 1.091 nan 8.190 nan 0.000 0.427 138 T N 1.931 116.509 114.554 0.039 0.000 2.887 138 T HA 0.766 5.116 4.350 -0.001 0.000 0.292 138 T C 0.725 175.446 174.700 0.035 0.000 1.087 138 T CA -0.108 62.018 62.100 0.043 0.000 1.009 138 T CB 1.580 70.478 68.868 0.049 0.000 1.203 138 T HN 2.377 nan 8.240 nan 0.000 0.518 139 G N 0.457 109.277 108.800 0.035 0.000 2.198 139 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 139 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 139 G C 0.554 175.468 174.900 0.023 0.000 1.042 139 G CA 0.548 45.664 45.100 0.027 0.000 0.791 139 G HN 0.748 nan 8.290 nan 0.000 0.502 140 M N -0.492 119.122 119.600 0.024 0.000 2.435 140 M HA 0.264 4.744 4.480 -0.001 0.000 0.265 140 M C 2.318 178.626 176.300 0.014 0.000 1.104 140 M CA 1.371 56.684 55.300 0.021 0.000 1.140 140 M CB -0.204 32.412 32.600 0.026 0.000 1.372 140 M HN 1.155 nan 8.290 nan 0.000 0.456 141 G N 1.566 110.373 108.800 0.011 0.000 2.651 141 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.315 141 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.315 141 G C 0.141 175.037 174.900 -0.006 0.000 1.258 141 G CA 0.658 45.761 45.100 0.003 0.000 1.002 141 G HN 0.429 nan 8.290 nan 0.000 0.551 142 D N 1.914 122.310 120.400 -0.008 0.000 2.363 142 D HA 0.058 4.698 4.640 -0.001 0.000 0.220 142 D C 0.893 177.186 176.300 -0.011 0.000 0.994 142 D CA 0.640 54.630 54.000 -0.016 0.000 0.890 142 D CB -0.090 40.702 40.800 -0.015 0.000 0.906 142 D HN 0.340 nan 8.370 nan 0.000 0.530 143 N N 1.821 120.522 118.700 0.002 0.000 2.813 143 N HA 0.159 4.899 4.740 -0.001 0.000 0.282 143 N C -2.536 172.994 175.510 0.034 0.000 1.748 143 N CA -0.805 52.255 53.050 0.016 0.000 0.860 143 N CB 1.908 40.403 38.487 0.014 0.000 1.204 143 N HN 0.127 nan 8.380 nan 0.000 0.490 144 P HA 0.183 nan 4.420 nan 0.000 0.274 144 P C -0.162 177.240 177.300 0.171 0.000 1.246 144 P CA -0.026 63.117 63.100 0.072 0.000 0.795 144 P CB 1.069 32.778 31.700 0.015 0.000 1.006 145 S N -0.252 115.561 115.700 0.187 0.000 2.570 145 S HA 0.248 4.718 4.470 -0.001 0.000 0.270 145 S C 0.472 175.129 174.600 0.095 0.000 1.149 145 S CA -0.725 57.562 58.200 0.144 0.000 0.837 145 S CB 1.057 64.276 63.200 0.032 0.000 1.124 145 S HN 0.270 nan 8.310 nan 0.000 0.465 146 L N 2.381 123.519 121.223 -0.142 0.000 2.056 146 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 146 L C 2.574 179.405 176.870 -0.065 0.000 1.078 146 L CA 2.861 57.604 54.840 -0.162 0.000 0.749 146 L CB -1.304 40.538 42.059 -0.363 0.000 0.901 146 L HN 1.013 nan 8.230 nan 0.000 0.433 147 S N -1.300 114.358 115.700 -0.069 0.000 2.400 147 S HA -0.214 4.255 4.470 -0.001 0.000 0.232 147 S C 1.730 176.326 174.600 -0.007 0.000 1.025 147 S CA 1.390 59.568 58.200 -0.037 0.000 0.993 147 S CB -0.774 62.404 63.200 -0.037 0.000 0.808 147 S HN 0.655 nan 8.310 nan 0.000 0.478 148 E N 0.633 120.839 120.200 0.010 0.000 2.427 148 E HA 0.152 4.502 4.350 -0.001 0.000 0.196 148 E C 1.471 178.089 176.600 0.029 0.000 1.028 148 E CA 0.397 56.810 56.400 0.022 0.000 0.864 148 E CB -0.111 29.608 29.700 0.031 0.000 0.813 148 E HN 0.585 nan 8.360 nan 0.000 0.514 149 L N 0.092 121.336 121.223 0.034 0.000 2.590 149 L HA 0.113 4.452 4.340 -0.001 0.000 0.227 149 L C 2.034 178.919 176.870 0.024 0.000 1.099 149 L CA -0.064 54.800 54.840 0.039 0.000 0.872 149 L CB 0.095 42.194 42.059 0.066 0.000 1.088 149 L HN 0.077 nan 8.230 nan 0.000 0.479 150 I N 0.399 120.977 120.570 0.014 0.000 2.127 150 I HA -0.244 3.926 4.170 -0.001 0.000 0.241 150 I C 2.616 178.744 176.117 0.018 0.000 1.075 150 I CA 1.762 63.069 61.300 0.012 0.000 1.334 150 I CB -0.746 37.257 38.000 0.005 0.000 1.040 150 I HN 0.298 nan 8.210 nan 0.000 0.405 151 G N 1.220 110.031 108.800 0.017 0.000 2.480 151 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 151 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 151 G C -0.546 174.366 174.900 0.020 0.000 1.200 151 G CA 0.868 45.979 45.100 0.019 0.000 0.782 151 G HN 0.285 nan 8.290 nan 0.000 0.554 152 P HA -0.076 nan 4.420 nan 0.000 0.215 152 P C 2.181 179.491 177.300 0.017 0.000 1.157 152 P CA 1.100 64.212 63.100 0.019 0.000 0.874 152 P CB -0.127 31.587 31.700 0.023 0.000 0.790 153 V N 0.078 120.003 119.914 0.017 0.000 2.358 153 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 153 V C 2.488 178.592 176.094 0.017 0.000 1.047 153 V CA 1.980 64.286 62.300 0.010 0.000 1.035 153 V CB -1.034 30.796 31.823 0.011 0.000 0.658 153 V HN 0.098 nan 8.190 nan 0.000 0.452 154 K N 0.782 121.198 120.400 0.027 0.000 2.074 154 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 154 K C 1.846 178.469 176.600 0.038 0.000 1.048 154 K CA 1.994 58.304 56.287 0.038 0.000 0.926 154 K CB -0.927 31.594 32.500 0.035 0.000 0.713 154 K HN 0.268 nan 8.250 nan 0.000 0.444 155 V N 0.853 120.783 119.914 0.028 0.000 2.332 155 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 155 V C 2.372 178.482 176.094 0.027 0.000 1.055 155 V CA 1.985 64.300 62.300 0.025 0.000 1.038 155 V CB -0.507 31.327 31.823 0.018 0.000 0.651 155 V HN 0.366 nan 8.190 nan 0.000 0.450 156 M N -1.070 118.540 119.600 0.018 0.000 2.236 156 M HA -0.003 4.476 4.480 -0.001 0.000 0.266 156 M C 2.184 178.500 176.300 0.027 0.000 1.070 156 M CA 1.573 56.879 55.300 0.010 0.000 1.137 156 M CB -1.086 31.505 32.600 -0.016 0.000 1.378 156 M HN 0.271 nan 8.290 nan 0.000 0.426 157 L N -0.131 121.109 121.223 0.027 0.000 2.046 157 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 157 L C 2.716 179.681 176.870 0.159 0.000 1.077 157 L CA 1.368 56.247 54.840 0.064 0.000 0.747 157 L CB -0.727 41.392 42.059 0.100 0.000 0.896 157 L HN 0.417 nan 8.230 nan 0.000 0.432 158 Q N 0.188 120.057 119.800 0.116 0.000 2.084 158 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 158 Q C 2.259 178.318 176.000 0.099 0.000 0.978 158 Q CA 1.704 57.573 55.803 0.110 0.000 0.844 158 Q CB -0.042 28.739 28.738 0.070 0.000 0.898 158 Q HN 0.503 nan 8.270 nan 0.000 0.426 159 A N -0.168 122.697 122.820 0.075 0.000 1.933 159 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 159 A C 1.848 179.466 177.584 0.056 0.000 1.175 159 A CA 1.298 53.361 52.037 0.043 0.000 0.628 159 A CB -0.939 18.072 19.000 0.019 0.000 0.814 159 A HN 0.668 nan 8.150 nan 0.000 0.444 160 Y N 0.850 121.141 120.300 -0.015 0.000 2.200 160 Y HA -0.188 4.361 4.550 -0.001 0.000 0.290 160 Y C 1.857 177.802 175.900 0.075 0.000 1.137 160 Y CA 1.833 59.926 58.100 -0.013 0.000 1.163 160 Y CB 0.012 38.418 38.460 -0.090 0.000 0.988 160 Y HN 0.339 nan 8.280 nan 0.000 0.518 161 D N 0.209 120.813 120.400 0.341 0.000 2.182 161 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 161 D C 1.360 177.722 176.300 0.102 0.000 0.986 161 D CA 1.560 55.717 54.000 0.261 0.000 0.847 161 D CB -0.227 40.698 40.800 0.208 0.000 0.942 161 D HN 0.569 nan 8.370 nan 0.000 0.467 162 E N -0.670 119.564 120.200 0.056 0.000 2.489 162 E HA 0.225 4.575 4.350 -0.001 0.000 0.193 162 E C 1.130 177.705 176.600 -0.040 0.000 1.057 162 E CA 0.230 56.635 56.400 0.008 0.000 0.866 162 E CB 0.421 30.128 29.700 0.011 0.000 0.916 162 E HN 0.261 nan 8.360 nan 0.000 0.500 163 G N 1.965 110.709 108.800 -0.094 0.000 2.179 163 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.260 163 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.260 163 G C 0.950 175.755 174.900 -0.158 0.000 0.977 163 G CA 0.378 45.384 45.100 -0.157 0.000 0.641 163 G HN 0.273 nan 8.290 nan 0.000 0.533 164 R N -0.749 119.679 120.500 -0.121 0.000 2.299 164 R HA 0.397 4.737 4.340 -0.001 0.000 0.197 164 R C 0.713 176.936 176.300 -0.130 0.000 0.971 164 R CA 0.564 56.604 56.100 -0.099 0.000 1.030 164 R CB 0.180 30.448 30.300 -0.052 0.000 0.932 164 R HN 0.431 nan 8.270 nan 0.000 0.477 165 L N -0.246 120.858 121.223 -0.198 0.000 2.409 165 L HA 0.299 4.639 4.340 -0.001 0.000 0.262 165 L C -0.361 176.246 176.870 -0.439 0.000 0.992 165 L CA -0.599 54.114 54.840 -0.211 0.000 0.817 165 L CB 2.575 44.595 42.059 -0.065 0.000 1.350 165 L HN -0.096 nan 8.230 nan 0.000 0.411 166 D N 0.800 120.997 120.400 -0.339 0.000 2.500 166 D HA 0.209 4.849 4.640 -0.001 0.000 0.217 166 D C -0.226 176.034 176.300 -0.068 0.000 1.159 166 D CA 0.314 54.100 54.000 -0.356 0.000 0.828 166 D CB 1.433 42.078 40.800 -0.259 0.000 1.039 166 D HN 0.372 nan 8.370 nan 0.000 0.512 167 K N 0.661 121.012 120.400 -0.080 0.000 2.562 167 K HA 0.460 4.780 4.320 -0.001 0.000 0.267 167 K C -1.881 174.522 176.600 -0.328 0.000 0.938 167 K CA -0.806 55.345 56.287 -0.227 0.000 0.840 167 K CB 2.951 35.215 32.500 -0.393 0.000 1.390 167 K HN -0.164 nan 8.250 nan 0.000 0.428 168 L N 2.765 123.681 121.223 -0.512 0.000 2.476 168 L HA 0.511 4.850 4.340 -0.001 0.000 0.269 168 L C -1.973 174.586 176.870 -0.519 0.000 0.965 168 L CA -0.307 54.288 54.840 -0.409 0.000 0.845 168 L CB 1.123 42.999 42.059 -0.304 0.000 1.259 168 L HN 0.566 nan 8.230 nan 0.000 0.403 169 Y N 4.520 124.688 120.300 -0.219 0.000 2.587 169 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 169 Y C -0.247 175.656 175.900 0.005 0.000 1.065 169 Y CA -0.791 57.255 58.100 -0.090 0.000 1.126 169 Y CB 2.059 40.486 38.460 -0.054 0.000 1.279 169 Y HN 0.535 nan 8.280 nan 0.000 0.489 170 I N 1.997 122.706 120.570 0.231 0.000 2.433 170 I HA 0.603 4.773 4.170 -0.001 0.000 0.292 170 I C -1.608 174.626 176.117 0.196 0.000 1.001 170 I CA -0.879 60.517 61.300 0.161 0.000 1.119 170 I CB 0.918 38.963 38.000 0.075 0.000 1.289 170 I HN 0.361 nan 8.210 nan 0.000 0.438 171 V N 7.297 127.318 119.914 0.179 0.000 2.350 171 V HA 0.617 4.737 4.120 -0.001 0.000 0.285 171 V C -0.188 175.966 176.094 0.100 0.000 1.014 171 V CA -0.137 62.252 62.300 0.149 0.000 0.831 171 V CB 0.770 32.683 31.823 0.150 0.000 1.000 171 V HN 0.895 nan 8.190 nan 0.000 0.433 172 S N 3.558 119.302 115.700 0.073 0.000 2.661 172 S HA 0.523 4.993 4.470 -0.001 0.000 0.268 172 S C -1.413 173.204 174.600 0.028 0.000 1.162 172 S CA -1.108 57.118 58.200 0.044 0.000 0.817 172 S CB 1.827 65.046 63.200 0.033 0.000 1.141 172 S HN 0.446 nan 8.310 nan 0.000 0.477 173 N N 1.078 119.787 118.700 0.016 0.000 2.426 173 N HA 0.329 5.069 4.740 -0.001 0.000 0.275 173 N C -1.063 174.472 175.510 0.043 0.000 1.019 173 N CA -0.398 52.661 53.050 0.016 0.000 0.941 173 N CB 1.429 39.917 38.487 0.002 0.000 1.123 173 N HN 0.483 nan 8.380 nan 0.000 0.486 174 K N 1.716 122.139 120.400 0.039 0.000 2.276 174 K HA 0.181 4.500 4.320 -0.001 0.000 0.283 174 K C -0.543 176.103 176.600 0.076 0.000 1.044 174 K CA -0.325 55.997 56.287 0.059 0.000 0.944 174 K CB 0.763 33.284 32.500 0.034 0.000 1.012 174 K HN 0.357 nan 8.250 nan 0.000 0.472 175 F N 4.916 124.853 119.950 -0.020 0.000 2.410 175 F HA 0.206 4.733 4.527 -0.000 0.000 0.348 175 F C 0.599 176.391 175.800 -0.013 0.000 1.106 175 F CA -0.094 57.894 58.000 -0.021 0.000 1.163 175 F CB 0.465 39.450 39.000 -0.025 0.000 1.129 175 F HN 0.489 nan 8.300 nan 0.000 0.516 176 I N 2.994 123.122 120.570 -0.737 0.000 3.518 176 I HA 0.157 4.327 4.170 -0.001 0.000 0.260 176 I C -0.663 175.063 176.117 -0.653 0.000 1.148 176 I CA -0.141 60.870 61.300 -0.482 0.000 1.440 176 I CB 0.265 38.091 38.000 -0.290 0.000 1.485 176 I HN 0.676 nan 8.210 nan 0.000 0.456 177 N N -1.527 116.644 118.700 -0.882 0.000 3.046 177 N HA 0.009 4.749 4.740 -0.001 0.000 0.243 177 N C 0.255 175.507 175.510 -0.429 0.000 1.452 177 N CA -0.024 52.706 53.050 -0.533 0.000 0.882 177 N CB 0.317 38.674 38.487 -0.216 0.000 1.425 177 N HN -0.047 nan 8.380 nan 0.000 0.517 178 T N -2.859 111.645 114.554 -0.084 0.000 3.026 178 T HA -0.112 4.238 4.350 -0.001 0.000 0.271 178 T C 0.725 175.405 174.700 -0.033 0.000 1.149 178 T CA 1.110 63.227 62.100 0.028 0.000 1.088 178 T CB -0.390 68.521 68.868 0.072 0.000 0.857 178 T HN 0.501 nan 8.240 nan 0.000 0.551 179 M N 0.246 119.788 119.600 -0.097 0.000 2.289 179 M HA 0.393 4.872 4.480 -0.001 0.000 0.335 179 M C 0.395 176.630 176.300 -0.108 0.000 0.961 179 M CA -0.072 55.181 55.300 -0.078 0.000 1.018 179 M CB 0.747 33.313 32.600 -0.057 0.000 1.678 179 M HN 0.319 nan 8.290 nan 0.000 0.589 180 S N 1.378 116.970 115.700 -0.180 0.000 2.733 180 S HA 0.665 5.135 4.470 -0.001 0.000 0.294 180 S C -1.312 173.144 174.600 -0.239 0.000 1.149 180 S CA -0.255 57.837 58.200 -0.180 0.000 1.034 180 S CB 1.256 64.357 63.200 -0.165 0.000 1.015 180 S HN 0.263 nan 8.310 nan 0.000 0.486 181 Q N 2.214 121.925 119.800 -0.147 0.000 2.372 181 Q HA 0.653 4.992 4.340 -0.001 0.000 0.273 181 Q C -1.368 174.591 176.000 -0.069 0.000 1.078 181 Q CA -0.745 54.993 55.803 -0.109 0.000 0.806 181 Q CB 2.374 31.083 28.738 -0.048 0.000 1.332 181 Q HN 0.519 nan 8.270 nan 0.000 0.435 182 V N 2.973 122.859 119.914 -0.047 0.000 2.409 182 V HA 0.477 4.597 4.120 -0.001 0.000 0.291 182 V C -2.387 173.698 176.094 -0.016 0.000 1.020 182 V CA -2.221 60.060 62.300 -0.032 0.000 0.848 182 V CB 1.609 33.416 31.823 -0.028 0.000 0.990 182 V HN 0.637 nan 8.190 nan 0.000 0.430 183 P HA 0.240 nan 4.420 nan 0.000 0.267 183 P C -0.370 176.935 177.300 0.008 0.000 1.209 183 P CA 0.485 63.577 63.100 -0.013 0.000 0.763 183 P CB 0.376 32.060 31.700 -0.027 0.000 0.816 184 T N 4.205 118.774 114.554 0.026 0.000 2.916 184 T HA 0.568 4.918 4.350 -0.001 0.000 0.298 184 T C -0.289 174.455 174.700 0.073 0.000 1.031 184 T CA -0.354 61.773 62.100 0.044 0.000 0.993 184 T CB 0.882 69.777 68.868 0.045 0.000 1.045 184 T HN 0.154 nan 8.240 nan 0.000 0.454 185 I N 2.534 123.156 120.570 0.087 0.000 2.411 185 I HA 0.430 4.599 4.170 -0.001 0.000 0.284 185 I C -0.168 176.055 176.117 0.177 0.000 1.012 185 I CA -0.469 60.912 61.300 0.135 0.000 1.119 185 I CB 1.586 39.645 38.000 0.097 0.000 1.261 185 I HN 0.511 nan 8.210 nan 0.000 0.448 186 S N 4.892 120.723 115.700 0.219 0.000 2.568 186 S HA 0.384 4.854 4.470 -0.001 0.000 0.302 186 S C -0.618 174.153 174.600 0.284 0.000 1.082 186 S CA -0.648 57.680 58.200 0.214 0.000 1.009 186 S CB 2.155 65.429 63.200 0.124 0.000 1.069 186 S HN 0.597 nan 8.310 nan 0.000 0.500 187 Q N 1.825 121.753 119.800 0.213 0.000 2.279 187 Q HA 0.385 4.725 4.340 -0.001 0.000 0.256 187 Q C -0.118 175.840 176.000 -0.069 0.000 0.937 187 Q CA -0.259 55.544 55.803 -0.000 0.000 0.933 187 Q CB 0.450 29.169 28.738 -0.032 0.000 1.189 187 Q HN 0.729 nan 8.270 nan 0.000 0.417 188 L N 3.543 124.663 121.223 -0.173 0.000 2.388 188 L HA 0.273 4.612 4.340 -0.001 0.000 0.209 188 L C 0.091 176.822 176.870 -0.232 0.000 1.061 188 L CA 0.322 55.069 54.840 -0.155 0.000 0.834 188 L CB 0.402 42.360 42.059 -0.169 0.000 1.029 188 L HN 0.544 nan 8.230 nan 0.000 0.473 189 L N 0.782 121.786 121.223 -0.364 0.000 2.431 189 L HA 0.454 4.793 4.340 -0.001 0.000 0.266 189 L C -2.546 174.130 176.870 -0.324 0.000 0.978 189 L CA -1.845 52.714 54.840 -0.468 0.000 0.822 189 L CB 2.597 44.079 42.059 -0.962 0.000 1.310 189 L HN -0.244 nan 8.230 nan 0.000 0.409 190 P HA 0.093 nan 4.420 nan 0.000 0.274 190 P C -0.349 176.900 177.300 -0.085 0.000 1.246 190 P CA -0.488 62.541 63.100 -0.119 0.000 0.795 190 P CB 1.166 32.891 31.700 0.042 0.000 1.006 191 L N 2.590 123.789 121.223 -0.039 0.000 2.578 191 L HA 0.019 4.359 4.340 -0.001 0.000 0.279 191 L C -1.541 175.338 176.870 0.016 0.000 1.227 191 L CA -0.860 53.983 54.840 0.005 0.000 0.900 191 L CB -0.360 41.715 42.059 0.027 0.000 1.144 191 L HN 0.359 nan 8.230 nan 0.000 0.496 201 H N 1.106 120.035 119.070 -0.234 0.000 2.928 201 H HA 0.401 4.957 4.556 -0.001 0.000 0.371 201 H C -1.191 173.917 175.328 -0.366 0.000 1.186 201 H CA -0.557 55.272 56.048 -0.366 0.000 1.134 201 H CB 1.804 31.249 29.762 -0.528 0.000 1.824 201 H HN -0.036 nan 8.280 nan 0.000 0.554 202 K N 0.870 121.211 120.400 -0.098 0.000 2.258 202 K HA 0.062 4.381 4.320 -0.001 0.000 0.264 202 K C 1.262 177.646 176.600 -0.359 0.000 1.007 202 K CA 0.223 56.264 56.287 -0.410 0.000 0.941 202 K CB 0.809 32.623 32.500 -1.143 0.000 0.966 202 K HN 0.720 nan 8.250 nan 0.000 0.480 203 S N 1.259 116.767 115.700 -0.320 0.000 2.406 203 S HA -0.027 4.443 4.470 -0.001 0.000 0.228 203 S C 0.783 175.316 174.600 -0.112 0.000 1.020 203 S CA -0.018 58.088 58.200 -0.157 0.000 0.965 203 S CB -0.313 62.876 63.200 -0.018 0.000 0.798 203 S HN 0.672 nan 8.310 nan 0.000 0.488 204 W N 1.111 122.403 121.300 -0.014 0.000 2.367 204 W HA 0.775 5.435 4.660 -0.000 0.000 0.369 204 W C -0.679 175.840 176.519 -0.000 0.000 1.276 204 W CA -0.793 56.532 57.345 -0.033 0.000 1.415 204 W CB 0.272 29.688 29.460 -0.074 0.000 1.306 204 W HN -0.016 nan 8.180 nan 0.000 0.669 205 D N -0.882 119.759 120.400 0.402 0.000 2.581 205 D HA 0.371 5.011 4.640 -0.001 0.000 0.232 205 D C -1.445 174.986 176.300 0.219 0.000 1.143 205 D CA -0.820 53.372 54.000 0.320 0.000 0.881 205 D CB 1.652 42.615 40.800 0.271 0.000 1.500 205 D HN 0.231 nan 8.370 nan 0.000 0.458 206 Y N 0.329 120.657 120.300 0.047 0.000 2.314 206 Y HA 0.270 4.820 4.550 -0.001 0.000 0.334 206 Y C 0.521 176.124 175.900 -0.495 0.000 1.266 206 Y CA -0.806 57.078 58.100 -0.359 0.000 1.391 206 Y CB 0.655 38.631 38.460 -0.807 0.000 1.306 206 Y HN 0.191 nan 8.280 nan 0.000 0.558 207 L N 3.335 124.470 121.223 -0.145 0.000 2.281 207 L HA 0.318 4.657 4.340 -0.001 0.000 0.285 207 L C -1.611 175.156 176.870 -0.171 0.000 1.074 207 L CA -0.912 53.877 54.840 -0.085 0.000 0.817 207 L CB -0.631 41.413 42.059 -0.026 0.000 1.168 207 L HN 0.380 nan 8.230 nan 0.000 0.434 208 Y N 3.823 124.177 120.300 0.090 0.000 2.341 208 Y HA 0.461 5.010 4.550 -0.001 0.000 0.340 208 Y C 0.180 176.090 175.900 0.017 0.000 0.997 208 Y CA -0.371 57.755 58.100 0.044 0.000 1.149 208 Y CB 0.961 39.454 38.460 0.054 0.000 1.171 208 Y HN 0.544 nan 8.280 nan 0.000 0.494 209 E N 5.578 125.852 120.200 0.124 0.000 2.145 209 E HA 0.182 4.531 4.350 -0.001 0.000 0.262 209 E C -1.741 174.892 176.600 0.056 0.000 0.883 209 E CA -1.785 54.657 56.400 0.069 0.000 0.748 209 E CB 1.636 31.352 29.700 0.028 0.000 1.140 209 E HN 0.518 nan 8.360 nan 0.000 0.417 210 P HA -0.063 nan 4.420 nan 0.000 0.217 210 P C -0.371 176.966 177.300 0.061 0.000 1.154 210 P CA 1.055 64.180 63.100 0.042 0.000 0.841 210 P CB 0.335 32.044 31.700 0.016 0.000 0.790 211 D N -3.125 117.306 120.400 0.052 0.000 2.622 211 D HA 0.201 4.841 4.640 -0.001 0.000 0.255 211 D C -2.480 173.783 176.300 -0.062 0.000 1.246 211 D CA -1.742 52.270 54.000 0.020 0.000 0.795 211 D CB 0.620 41.403 40.800 -0.029 0.000 1.369 211 D HN -0.218 nan 8.370 nan 0.000 0.425 212 P HA -0.206 nan 4.420 nan 0.000 0.218 212 P C 1.083 178.252 177.300 -0.218 0.000 1.149 212 P CA 1.118 63.902 63.100 -0.526 0.000 0.817 212 P CB 0.381 31.461 31.700 -1.033 0.000 0.785 213 K N 0.433 120.741 120.400 -0.154 0.000 2.002 213 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 213 K C 2.233 178.798 176.600 -0.058 0.000 1.048 213 K CA 1.563 57.792 56.287 -0.098 0.000 0.930 213 K CB -0.644 31.753 32.500 -0.170 0.000 0.714 213 K HN -0.067 nan 8.250 nan 0.000 0.438 214 A N 1.451 124.233 122.820 -0.064 0.000 1.883 214 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 214 A C 2.192 179.768 177.584 -0.012 0.000 1.186 214 A CA 1.598 53.614 52.037 -0.034 0.000 0.624 214 A CB -0.793 18.189 19.000 -0.029 0.000 0.822 214 A HN 0.350 nan 8.150 nan 0.000 0.444 215 L N -1.181 120.035 121.223 -0.011 0.000 2.012 215 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 215 L C 2.583 179.448 176.870 -0.008 0.000 1.073 215 L CA 1.410 56.251 54.840 0.001 0.000 0.748 215 L CB -0.592 41.489 42.059 0.037 0.000 0.891 215 L HN 0.492 nan 8.230 nan 0.000 0.431 216 L N 0.314 121.528 121.223 -0.015 0.000 2.079 216 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 216 L C 1.991 178.826 176.870 -0.058 0.000 1.081 216 L CA 2.122 56.947 54.840 -0.024 0.000 0.752 216 L CB -0.638 41.419 42.059 -0.003 0.000 0.896 216 L HN 0.270 nan 8.230 nan 0.000 0.433 217 D N -1.671 118.729 120.400 0.001 0.000 2.097 217 D HA -0.196 4.444 4.640 -0.001 0.000 0.195 217 D C 1.893 178.185 176.300 -0.013 0.000 0.989 217 D CA 1.846 55.853 54.000 0.012 0.000 0.827 217 D CB -0.004 40.858 40.800 0.103 0.000 0.966 217 D HN 0.399 nan 8.370 nan 0.000 0.456 218 T N 0.188 114.747 114.554 0.008 0.000 2.746 218 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 218 T C 2.034 176.753 174.700 0.032 0.000 1.039 218 T CA 0.939 63.055 62.100 0.026 0.000 1.142 218 T CB -0.308 68.573 68.868 0.021 0.000 0.866 218 T HN 0.165 nan 8.240 nan 0.000 0.444 219 L N 0.404 121.630 121.223 0.004 0.000 2.046 219 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 219 L C 2.508 179.410 176.870 0.054 0.000 1.077 219 L CA 1.156 56.000 54.840 0.008 0.000 0.747 219 L CB -0.726 41.312 42.059 -0.035 0.000 0.896 219 L HN 0.245 nan 8.230 nan 0.000 0.432 220 L N -0.570 120.660 121.223 0.012 0.000 2.083 220 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 220 L C 2.875 179.858 176.870 0.189 0.000 1.083 220 L CA 1.244 56.130 54.840 0.075 0.000 0.752 220 L CB -0.375 41.629 42.059 -0.091 0.000 0.899 220 L HN 0.196 nan 8.230 nan 0.000 0.433 221 R N -0.784 119.811 120.500 0.159 0.000 2.066 221 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 221 R C 2.451 178.837 176.300 0.144 0.000 1.131 221 R CA 0.813 57.018 56.100 0.175 0.000 0.955 221 R CB -0.203 30.186 30.300 0.149 0.000 0.851 221 R HN 0.211 nan 8.270 nan 0.000 0.432 222 R N -0.037 120.555 120.500 0.152 0.000 2.081 222 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 222 R C 2.081 178.531 176.300 0.251 0.000 1.131 222 R CA 1.341 57.561 56.100 0.200 0.000 0.960 222 R CB -0.798 29.636 30.300 0.224 0.000 0.856 222 R HN 0.330 nan 8.270 nan 0.000 0.436 223 Y N 1.402 121.761 120.300 0.098 0.000 2.181 223 Y HA -0.180 4.369 4.550 -0.001 0.000 0.288 223 Y C 2.258 178.206 175.900 0.079 0.000 1.146 223 Y CA 1.103 59.256 58.100 0.088 0.000 1.164 223 Y CB -0.287 38.194 38.460 0.035 0.000 0.982 223 Y HN -0.247 nan 8.280 nan 0.000 0.515 224 V N 0.546 120.455 119.914 -0.008 0.000 2.358 224 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 224 V C 2.135 178.169 176.094 -0.099 0.000 1.047 224 V CA 2.230 64.452 62.300 -0.130 0.000 1.035 224 V CB -0.619 31.158 31.823 -0.075 0.000 0.658 224 V HN 0.399 nan 8.190 nan 0.000 0.452 225 E N -0.001 120.191 120.200 -0.014 0.000 2.058 225 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 225 E C 2.419 179.026 176.600 0.012 0.000 0.997 225 E CA 1.650 58.055 56.400 0.007 0.000 0.801 225 E CB -0.331 29.386 29.700 0.030 0.000 0.746 225 E HN 0.501 nan 8.360 nan 0.000 0.450 226 S N 0.465 116.176 115.700 0.017 0.000 2.359 226 S HA -0.259 4.211 4.470 -0.001 0.000 0.224 226 S C 1.995 176.601 174.600 0.011 0.000 1.035 226 S CA 1.544 59.775 58.200 0.051 0.000 1.018 226 S CB -0.103 63.196 63.200 0.165 0.000 0.876 226 S HN 0.241 nan 8.310 nan 0.000 0.448 227 Q N -0.134 119.567 119.800 -0.165 0.000 2.119 227 Q HA -0.052 4.288 4.340 -0.001 0.000 0.201 227 Q C 2.279 178.241 176.000 -0.064 0.000 0.972 227 Q CA 1.561 57.262 55.803 -0.170 0.000 0.847 227 Q CB -0.221 28.326 28.738 -0.320 0.000 0.903 227 Q HN 0.464 nan 8.270 nan 0.000 0.433 228 V N 0.135 120.027 119.914 -0.037 0.000 2.358 228 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 228 V C 1.920 178.031 176.094 0.028 0.000 1.047 228 V CA 1.800 64.099 62.300 -0.001 0.000 1.035 228 V CB -0.680 31.148 31.823 0.009 0.000 0.658 228 V HN 0.377 nan 8.190 nan 0.000 0.452 229 Y N 1.201 121.469 120.300 -0.053 0.000 2.165 229 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 229 Y C 2.623 178.499 175.900 -0.039 0.000 1.155 229 Y CA 2.012 60.083 58.100 -0.048 0.000 1.164 229 Y CB -0.325 38.095 38.460 -0.067 0.000 0.978 229 Y HN 0.305 nan 8.280 nan 0.000 0.513 230 Q N -0.642 119.109 119.800 -0.082 0.000 2.124 230 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 230 Q C 2.510 178.415 176.000 -0.159 0.000 0.977 230 Q CA 1.168 56.878 55.803 -0.154 0.000 0.850 230 Q CB -0.538 28.191 28.738 -0.015 0.000 0.901 230 Q HN 0.665 nan 8.270 nan 0.000 0.429 231 G N 0.276 109.019 108.800 -0.095 0.000 2.418 231 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 231 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 231 G C 1.505 176.351 174.900 -0.089 0.000 1.158 231 G CA 0.854 45.918 45.100 -0.060 0.000 0.771 231 G HN 0.200 nan 8.290 nan 0.000 0.545 232 V N 1.219 121.052 119.914 -0.134 0.000 2.295 232 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 232 V C 3.209 179.180 176.094 -0.206 0.000 1.049 232 V CA 1.870 64.085 62.300 -0.142 0.000 1.024 232 V CB -0.518 31.226 31.823 -0.132 0.000 0.648 232 V HN 0.412 nan 8.190 nan 0.000 0.447 233 V N -1.750 117.946 119.914 -0.364 0.000 2.515 233 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 233 V C 2.143 178.108 176.094 -0.215 0.000 1.058 233 V CA 2.150 64.251 62.300 -0.332 0.000 1.064 233 V CB -0.748 30.796 31.823 -0.465 0.000 0.675 233 V HN 0.589 nan 8.190 nan 0.000 0.461 234 E N 0.589 120.691 120.200 -0.165 0.000 2.106 234 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 234 E C 2.274 178.854 176.600 -0.034 0.000 0.984 234 E CA 1.173 57.523 56.400 -0.083 0.000 0.806 234 E CB -0.217 29.477 29.700 -0.011 0.000 0.750 234 E HN 0.739 nan 8.360 nan 0.000 0.458 235 N N 0.786 119.462 118.700 -0.041 0.000 2.120 235 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 235 N C 2.092 177.585 175.510 -0.028 0.000 1.024 235 N CA 0.721 53.762 53.050 -0.015 0.000 0.852 235 N CB -0.015 38.459 38.487 -0.022 0.000 1.003 235 N HN 0.115 nan 8.380 nan 0.000 0.424 236 L N 1.521 122.703 121.223 -0.069 0.000 2.046 236 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 236 L C 2.346 179.160 176.870 -0.092 0.000 1.077 236 L CA 1.819 56.615 54.840 -0.075 0.000 0.747 236 L CB -0.947 41.054 42.059 -0.096 0.000 0.896 236 L HN 0.140 nan 8.230 nan 0.000 0.432 237 A N -1.395 121.326 122.820 -0.165 0.000 1.908 237 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 237 A C 2.396 179.945 177.584 -0.058 0.000 1.181 237 A CA 2.089 53.932 52.037 -0.323 0.000 0.627 237 A CB -1.005 17.537 19.000 -0.763 0.000 0.818 237 A HN 0.542 nan 8.150 nan 0.000 0.445 238 S N -0.823 114.960 115.700 0.138 0.000 2.356 238 S HA -0.184 4.286 4.470 -0.001 0.000 0.223 238 S C 1.977 176.639 174.600 0.102 0.000 1.032 238 S CA 1.392 59.737 58.200 0.243 0.000 1.005 238 S CB -0.310 62.982 63.200 0.153 0.000 0.867 238 S HN 0.752 nan 8.310 nan 0.000 0.449 239 E N 1.146 121.366 120.200 0.033 0.000 2.038 239 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 239 E C 2.132 178.739 176.600 0.011 0.000 1.000 239 E CA 1.382 57.785 56.400 0.005 0.000 0.803 239 E CB -0.164 29.527 29.700 -0.014 0.000 0.750 239 E HN 0.553 nan 8.360 nan 0.000 0.448 240 Q N -0.109 119.694 119.800 0.004 0.000 2.135 240 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 240 Q C 2.176 178.196 176.000 0.033 0.000 0.981 240 Q CA 1.431 57.236 55.803 0.004 0.000 0.856 240 Q CB -0.178 28.546 28.738 -0.023 0.000 0.902 240 Q HN 0.372 nan 8.270 nan 0.000 0.425 241 A N 1.129 123.999 122.820 0.083 0.000 1.877 241 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 241 A C 2.321 179.940 177.584 0.058 0.000 1.186 241 A CA 1.602 53.708 52.037 0.116 0.000 0.620 241 A CB -0.892 18.261 19.000 0.255 0.000 0.822 241 A HN 0.401 nan 8.150 nan 0.000 0.443 242 A N -0.401 122.445 122.820 0.044 0.000 1.933 242 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 242 A C 2.245 179.831 177.584 0.002 0.000 1.175 242 A CA 1.843 53.886 52.037 0.010 0.000 0.628 242 A CB -0.474 18.523 19.000 -0.006 0.000 0.814 242 A HN 0.568 nan 8.150 nan 0.000 0.444 243 R N -1.510 118.993 120.500 0.005 0.000 2.092 243 R HA -0.124 4.216 4.340 -0.001 0.000 0.231 243 R C 2.086 178.388 176.300 0.003 0.000 1.119 243 R CA 1.817 57.917 56.100 0.000 0.000 0.970 243 R CB -0.298 30.001 30.300 -0.001 0.000 0.864 243 R HN 0.439 nan 8.270 nan 0.000 0.440 244 M N 0.118 119.723 119.600 0.009 0.000 2.159 244 M HA -0.092 4.387 4.480 -0.001 0.000 0.263 244 M C 1.740 178.043 176.300 0.006 0.000 1.063 244 M CA 1.486 56.792 55.300 0.009 0.000 1.110 244 M CB -0.080 32.530 32.600 0.016 0.000 1.374 244 M HN 0.041 nan 8.290 nan 0.000 0.411 245 V N 0.356 120.274 119.914 0.005 0.000 2.295 245 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 245 V C 2.561 178.652 176.094 -0.005 0.000 1.049 245 V CA 1.842 64.142 62.300 -0.001 0.000 1.024 245 V CB -1.608 30.212 31.823 -0.005 0.000 0.648 245 V HN 0.624 nan 8.190 nan 0.000 0.447 246 A N -0.888 121.929 122.820 -0.006 0.000 1.902 246 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 246 A C 2.135 179.716 177.584 -0.005 0.000 1.181 246 A CA 2.269 54.301 52.037 -0.008 0.000 0.623 246 A CB -0.580 18.413 19.000 -0.011 0.000 0.818 246 A HN 0.437 nan 8.150 nan 0.000 0.443 247 M N -1.378 118.220 119.600 -0.003 0.000 2.202 247 M HA -0.021 4.458 4.480 -0.001 0.000 0.262 247 M C 0.938 177.237 176.300 -0.002 0.000 1.063 247 M CA 1.326 56.625 55.300 -0.001 0.000 1.097 247 M CB -0.844 31.756 32.600 0.000 0.000 1.382 247 M HN 0.467 nan 8.290 nan 0.000 0.413 248 K N 0.000 120.399 120.400 -0.002 0.000 2.780 248 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 248 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 248 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543