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 3ch1_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNAXXX RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.763 174.900 -0.228 0.000 0.946 1 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 2 P HA 0.374 nan 4.420 nan 0.000 0.274 2 P C -1.002 175.979 177.300 -0.532 0.000 1.246 2 P CA 0.073 63.033 63.100 -0.234 0.000 0.795 2 P CB 0.908 32.550 31.700 -0.096 0.000 1.006 3 H N -1.153 117.879 119.070 -0.063 0.000 2.949 3 H HA 0.590 5.146 4.556 0.000 0.000 0.356 3 H C -0.239 175.049 175.328 -0.068 0.000 1.212 3 H CA -0.519 55.463 56.048 -0.110 0.000 1.136 3 H CB 2.200 31.802 29.762 -0.266 0.000 1.869 3 H HN 0.563 nan 8.280 nan 0.000 0.556 4 S N 0.685 116.435 115.700 0.083 0.000 2.565 4 S HA 0.583 5.053 4.470 0.000 0.000 0.269 4 S C -0.959 173.685 174.600 0.073 0.000 1.153 4 S CA -0.957 57.286 58.200 0.071 0.000 0.835 4 S CB 2.682 65.915 63.200 0.055 0.000 1.122 4 S HN 0.608 nan 8.310 nan 0.000 0.462 5 M N 1.824 121.498 119.600 0.123 0.000 2.457 5 M HA 0.682 5.162 4.480 0.000 0.000 0.300 5 M C -1.725 174.731 176.300 0.259 0.000 1.141 5 M CA -0.408 55.000 55.300 0.181 0.000 0.901 5 M CB 1.751 34.500 32.600 0.249 0.000 1.687 5 M HN 0.804 nan 8.290 nan 0.000 0.449 6 R N 2.929 123.596 120.500 0.279 0.000 2.673 6 R HA 0.444 4.784 4.340 0.000 0.000 0.281 6 R C -2.130 174.393 176.300 0.371 0.000 0.991 6 R CA -0.571 55.755 56.100 0.376 0.000 0.896 6 R CB 1.817 32.288 30.300 0.285 0.000 1.201 6 R HN 0.704 nan 8.270 nan 0.000 0.457 7 Y N 1.802 122.389 120.300 0.478 0.000 2.345 7 Y HA 0.406 4.956 4.550 0.000 0.000 0.331 7 Y C -0.330 175.923 175.900 0.590 0.000 0.959 7 Y CA -0.621 57.749 58.100 0.450 0.000 1.204 7 Y CB 1.090 39.733 38.460 0.306 0.000 1.135 7 Y HN 0.317 nan 8.280 nan 0.000 0.477 8 F N 2.899 123.037 119.950 0.314 0.000 2.371 8 F HA 0.379 4.906 4.527 0.000 0.000 0.363 8 F C 0.247 176.139 175.800 0.154 0.000 1.122 8 F CA -1.432 56.707 58.000 0.232 0.000 1.129 8 F CB 0.713 39.877 39.000 0.272 0.000 1.173 8 F HN 0.406 nan 8.300 nan 0.000 0.489 9 E N 1.669 122.021 120.200 0.253 0.000 2.199 9 E HA 0.631 4.981 4.350 0.000 0.000 0.269 9 E C -0.828 175.778 176.600 0.011 0.000 0.899 9 E CA -0.804 55.618 56.400 0.036 0.000 0.772 9 E CB 2.184 31.947 29.700 0.105 0.000 1.155 9 E HN 0.381 nan 8.360 nan 0.000 0.408 10 T N 0.935 115.360 114.554 -0.215 0.000 2.916 10 T HA 0.661 5.011 4.350 0.000 0.000 0.298 10 T C -1.084 173.558 174.700 -0.097 0.000 1.031 10 T CA -0.790 61.294 62.100 -0.028 0.000 0.993 10 T CB 1.641 70.519 68.868 0.017 0.000 1.045 10 T HN 0.503 nan 8.240 nan 0.000 0.454 11 A N 2.095 125.031 122.820 0.194 0.000 2.371 11 A HA 0.839 5.159 4.320 0.000 0.000 0.311 11 A C -1.038 176.693 177.584 0.245 0.000 1.068 11 A CA -0.698 51.498 52.037 0.265 0.000 0.744 11 A CB 1.321 20.616 19.000 0.491 0.000 1.239 11 A HN 0.683 nan 8.150 nan 0.000 0.435 12 V N 2.434 122.453 119.914 0.175 0.000 2.483 12 V HA 0.563 4.683 4.120 0.000 0.000 0.297 12 V C 0.284 176.455 176.094 0.129 0.000 1.027 12 V CA -0.361 62.021 62.300 0.137 0.000 0.855 12 V CB 1.729 33.600 31.823 0.081 0.000 0.995 12 V HN 1.110 nan 8.190 nan 0.000 0.424 13 S N 6.424 122.210 115.700 0.144 0.000 2.578 13 S HA 0.805 5.276 4.470 0.000 0.000 0.283 13 S C -0.471 174.171 174.600 0.070 0.000 1.195 13 S CA -0.923 57.351 58.200 0.124 0.000 1.050 13 S CB 1.820 65.125 63.200 0.175 0.000 1.012 13 S HN 0.641 nan 8.310 nan 0.000 0.511 14 R N 0.763 121.293 120.500 0.051 0.000 2.837 14 R HA 0.558 4.898 4.340 0.000 0.000 0.271 14 R C -3.190 173.124 176.300 0.023 0.000 0.993 14 R CA -2.176 53.933 56.100 0.015 0.000 0.931 14 R CB 0.515 30.819 30.300 0.006 0.000 1.206 14 R HN 0.472 nan 8.270 nan 0.000 0.474 15 P HA 0.245 nan 4.420 nan 0.000 0.271 15 P C -0.233 177.076 177.300 0.015 0.000 1.216 15 P CA 0.251 63.361 63.100 0.016 0.000 0.771 15 P CB 0.561 32.263 31.700 0.003 0.000 0.864 16 G N 3.190 112.001 108.800 0.019 0.000 2.662 16 G HA2 -0.094 3.866 3.960 0.000 0.000 0.558 16 G HA3 -0.094 3.866 3.960 0.000 0.000 0.558 16 G C -0.625 174.287 174.900 0.019 0.000 1.081 16 G CA -0.883 44.226 45.100 0.015 0.000 1.261 16 G HN 0.694 nan 8.290 nan 0.000 0.559 17 L N 2.872 124.107 121.223 0.020 0.000 2.562 17 L HA 0.344 4.684 4.340 0.000 0.000 0.271 17 L C 0.941 177.820 176.870 0.015 0.000 1.167 17 L CA 0.717 55.569 54.840 0.019 0.000 0.917 17 L CB -0.033 42.035 42.059 0.015 0.000 1.187 17 L HN 0.790 nan 8.230 nan 0.000 0.482 18 E N 2.770 122.980 120.200 0.016 0.000 3.623 18 E HA -0.228 4.122 4.350 0.000 0.000 0.354 18 E C -0.266 176.353 176.600 0.031 0.000 0.853 18 E CA 1.017 57.430 56.400 0.022 0.000 1.113 18 E CB 0.434 30.146 29.700 0.021 0.000 1.077 18 E HN 0.633 nan 8.360 nan 0.000 0.471 19 E N 2.085 122.307 120.200 0.036 0.000 2.314 19 E HA 0.311 4.661 4.350 0.000 0.000 0.262 19 E C -2.097 174.543 176.600 0.067 0.000 1.093 19 E CA -1.737 54.692 56.400 0.049 0.000 0.908 19 E CB 0.200 29.929 29.700 0.049 0.000 1.091 19 E HN 0.270 nan 8.360 nan 0.000 0.425 20 P HA 0.059 nan 4.420 nan 0.000 0.268 20 P C -0.236 177.139 177.300 0.125 0.000 1.208 20 P CA 0.088 63.257 63.100 0.115 0.000 0.777 20 P CB 0.514 32.306 31.700 0.153 0.000 0.875 21 R N 2.154 122.724 120.500 0.117 0.000 2.297 21 R HA 0.320 4.660 4.340 0.000 0.000 0.308 21 R C -1.347 175.048 176.300 0.158 0.000 1.029 21 R CA -0.530 55.637 56.100 0.113 0.000 0.929 21 R CB 0.214 30.549 30.300 0.058 0.000 1.046 21 R HN 0.508 nan 8.270 nan 0.000 0.461 22 Y N 5.354 125.683 120.300 0.047 0.000 2.341 22 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 22 Y C -1.463 174.469 175.900 0.053 0.000 0.965 22 Y CA -0.978 57.129 58.100 0.012 0.000 1.108 22 Y CB 0.978 39.444 38.460 0.011 0.000 1.180 22 Y HN 0.499 nan 8.280 nan 0.000 0.458 23 I N 4.842 125.037 120.570 -0.625 0.000 2.466 23 I HA 0.412 4.582 4.170 0.000 0.000 0.289 23 I C -0.556 175.144 176.117 -0.695 0.000 1.026 23 I CA -0.408 60.608 61.300 -0.474 0.000 1.078 23 I CB 2.130 40.002 38.000 -0.215 0.000 1.249 23 I HN 0.550 nan 8.210 nan 0.000 0.429 24 S N 5.069 120.499 115.700 -0.450 0.000 2.473 24 S HA 0.848 5.318 4.470 0.000 0.000 0.307 24 S C -0.969 173.629 174.600 -0.003 0.000 1.094 24 S CA -0.468 57.620 58.200 -0.187 0.000 1.070 24 S CB 1.032 64.218 63.200 -0.023 0.000 1.019 24 S HN 0.331 nan 8.310 nan 0.000 0.480 25 V N 3.897 123.837 119.914 0.044 0.000 2.531 25 V HA 0.713 4.833 4.120 0.000 0.000 0.301 25 V C 0.731 176.635 176.094 -0.318 0.000 1.034 25 V CA -0.704 61.508 62.300 -0.147 0.000 0.865 25 V CB 1.511 33.216 31.823 -0.198 0.000 0.995 25 V HN 0.952 nan 8.190 nan 0.000 0.424 26 G N 2.904 111.340 108.800 -0.606 0.000 2.367 26 G HA2 0.656 4.617 3.960 0.000 0.000 0.314 26 G HA3 0.656 4.617 3.960 0.000 0.000 0.314 26 G C -1.606 172.975 174.900 -0.532 0.000 1.130 26 G CA -0.308 44.259 45.100 -0.888 0.000 0.864 26 G HN 0.511 nan 8.290 nan 0.000 0.486 27 Y N 0.291 120.613 120.300 0.037 0.000 2.442 27 Y HA 0.505 5.055 4.550 0.000 0.000 0.344 27 Y C -0.151 175.773 175.900 0.039 0.000 0.976 27 Y CA -0.864 57.302 58.100 0.110 0.000 1.040 27 Y CB 2.810 41.188 38.460 -0.137 0.000 1.228 27 Y HN 0.354 nan 8.280 nan 0.000 0.451 28 V N 3.119 123.071 119.914 0.063 0.000 2.448 28 V HA 0.252 4.372 4.120 0.000 0.000 0.295 28 V C -0.746 175.375 176.094 0.046 0.000 1.025 28 V CA -1.081 61.155 62.300 -0.106 0.000 0.859 28 V CB 1.482 33.073 31.823 -0.386 0.000 0.988 28 V HN 0.900 nan 8.190 nan 0.000 0.431 29 D N 4.012 124.442 120.400 0.051 0.000 2.686 29 D HA -0.237 4.404 4.640 0.000 0.000 0.235 29 D C 0.699 177.066 176.300 0.111 0.000 1.160 29 D CA 1.397 55.446 54.000 0.081 0.000 0.645 29 D CB -1.154 39.708 40.800 0.103 0.000 1.039 29 D HN 1.009 nan 8.370 nan 0.000 0.423 30 N N -1.774 116.977 118.700 0.085 0.000 2.741 30 N HA -0.254 4.486 4.740 0.000 0.000 0.251 30 N C -0.529 175.105 175.510 0.206 0.000 1.112 30 N CA 1.191 54.272 53.050 0.050 0.000 0.750 30 N CB -0.410 38.078 38.487 0.001 0.000 1.119 30 N HN 0.445 nan 8.380 nan 0.000 0.561 31 K N 0.975 121.552 120.400 0.295 0.000 2.345 31 K HA 0.250 4.570 4.320 0.000 0.000 0.255 31 K C -0.408 176.396 176.600 0.339 0.000 0.934 31 K CA -0.630 55.852 56.287 0.325 0.000 0.801 31 K CB 2.024 34.676 32.500 0.253 0.000 1.137 31 K HN 0.144 nan 8.250 nan 0.000 0.424 32 E N 2.586 122.920 120.200 0.224 0.000 2.415 32 E HA -0.061 4.289 4.350 0.000 0.000 0.263 32 E C -0.212 176.414 176.600 0.044 0.000 0.995 32 E CA 0.202 56.527 56.400 -0.125 0.000 0.915 32 E CB 0.330 29.906 29.700 -0.207 0.000 0.951 32 E HN 0.560 nan 8.360 nan 0.000 0.449 33 F N 3.891 123.684 119.950 -0.263 0.000 2.856 33 F HA 0.248 4.775 4.527 0.000 0.000 0.338 33 F C -0.625 175.021 175.800 -0.256 0.000 1.005 33 F CA -0.054 57.787 58.000 -0.266 0.000 1.155 33 F CB 0.256 39.123 39.000 -0.221 0.000 1.010 33 F HN 0.172 nan 8.300 nan 0.000 0.587 34 V N -0.230 119.203 119.914 -0.802 0.000 3.147 34 V HA 0.773 4.893 4.120 0.000 0.000 0.306 34 V C -1.093 174.885 176.094 -0.194 0.000 1.209 34 V CA -1.133 60.896 62.300 -0.452 0.000 1.023 34 V CB 1.952 33.436 31.823 -0.564 0.000 1.059 34 V HN 0.504 nan 8.190 nan 0.000 0.435 35 R N 1.972 122.514 120.500 0.071 0.000 2.561 35 R HA 0.642 4.983 4.340 0.000 0.000 0.266 35 R C -2.582 173.687 176.300 -0.051 0.000 1.091 35 R CA -0.489 55.611 56.100 -0.000 0.000 0.927 35 R CB 2.163 32.391 30.300 -0.121 0.000 1.240 35 R HN 0.932 nan 8.270 nan 0.000 0.449 36 F N 3.249 122.946 119.950 -0.422 0.000 2.532 36 F HA 0.566 5.093 4.527 0.000 0.000 0.321 36 F C -1.319 174.283 175.800 -0.331 0.000 1.089 36 F CA -0.531 57.148 58.000 -0.535 0.000 0.926 36 F CB 1.951 40.348 39.000 -1.005 0.000 1.168 36 F HN 0.496 nan 8.300 nan 0.000 0.459 37 D N 2.474 122.414 120.400 -0.766 0.000 2.763 37 D HA 0.134 4.774 4.640 0.000 0.000 0.235 37 D C 0.178 176.127 176.300 -0.585 0.000 1.334 37 D CA -0.008 53.721 54.000 -0.452 0.000 0.950 37 D CB 2.103 42.730 40.800 -0.289 0.000 1.433 37 D HN 0.561 nan 8.370 nan 0.000 0.580 38 S N 2.329 117.894 115.700 -0.225 0.000 2.515 38 S HA -0.110 4.361 4.470 0.000 0.000 0.231 38 S C 1.042 175.584 174.600 -0.097 0.000 0.987 38 S CA 0.702 58.853 58.200 -0.082 0.000 0.936 38 S CB 0.176 63.511 63.200 0.224 0.000 0.766 38 S HN 0.337 nan 8.310 nan 0.000 0.528 39 D N 2.222 122.555 120.400 -0.112 0.000 2.277 39 D HA 0.340 4.980 4.640 0.000 0.000 0.208 39 D C 1.004 177.235 176.300 -0.116 0.000 0.962 39 D CA 0.674 54.622 54.000 -0.087 0.000 0.865 39 D CB -0.302 40.457 40.800 -0.069 0.000 0.939 39 D HN 0.620 nan 8.370 nan 0.000 0.510 40 A N 0.749 123.460 122.820 -0.182 0.000 2.555 40 A HA -0.008 4.312 4.320 0.000 0.000 0.233 40 A C 1.233 178.734 177.584 -0.138 0.000 1.060 40 A CA -0.029 51.900 52.037 -0.179 0.000 0.759 40 A CB 0.318 19.164 19.000 -0.257 0.000 0.995 40 A HN 0.000 nan 8.150 nan 0.000 0.506 41 E N 1.020 121.156 120.200 -0.108 0.000 2.033 41 E HA -0.177 4.173 4.350 0.000 0.000 0.199 41 E C 0.727 177.282 176.600 -0.076 0.000 1.011 41 E CA 2.042 58.396 56.400 -0.078 0.000 0.815 41 E CB -0.130 29.530 29.700 -0.066 0.000 0.755 41 E HN 0.722 nan 8.360 nan 0.000 0.451 42 N N 0.572 119.217 118.700 -0.092 0.000 2.706 42 N HA 0.215 4.955 4.740 0.000 0.000 0.240 42 N C -2.858 172.574 175.510 -0.131 0.000 1.039 42 N CA -2.275 50.727 53.050 -0.080 0.000 0.888 42 N CB 0.837 39.291 38.487 -0.055 0.000 1.128 42 N HN -0.226 nan 8.380 nan 0.000 0.512 43 P HA 0.145 nan 4.420 nan 0.000 0.265 43 P C -0.748 176.411 177.300 -0.235 0.000 1.222 43 P CA 0.356 63.219 63.100 -0.396 0.000 0.767 43 P CB 0.445 31.922 31.700 -0.371 0.000 0.801 44 R N 2.282 122.595 120.500 -0.311 0.000 2.739 44 R HA 0.355 4.695 4.340 0.000 0.000 0.271 44 R C -0.890 175.469 176.300 0.099 0.000 1.010 44 R CA -0.958 55.175 56.100 0.055 0.000 0.897 44 R CB 1.093 31.403 30.300 0.018 0.000 1.236 44 R HN 0.286 nan 8.270 nan 0.000 0.466 45 Y N 1.647 122.169 120.300 0.370 0.000 2.442 45 Y HA 0.042 4.592 4.550 0.000 0.000 0.330 45 Y C 0.557 176.496 175.900 0.066 0.000 1.129 45 Y CA 0.804 59.094 58.100 0.316 0.000 1.365 45 Y CB 0.664 39.387 38.460 0.439 0.000 1.233 45 Y HN 0.194 nan 8.280 nan 0.000 0.529 46 E N 5.933 126.160 120.200 0.045 0.000 2.212 46 E HA 0.329 4.679 4.350 0.000 0.000 0.268 46 E C -2.698 173.694 176.600 -0.347 0.000 0.902 46 E CA -2.306 53.885 56.400 -0.349 0.000 0.779 46 E CB 1.591 31.135 29.700 -0.261 0.000 1.172 46 E HN 0.304 nan 8.360 nan 0.000 0.409 47 P HA 0.164 nan 4.420 nan 0.000 0.271 47 P C 0.180 177.350 177.300 -0.217 0.000 1.218 47 P CA -0.163 62.782 63.100 -0.258 0.000 0.780 47 P CB 1.133 32.682 31.700 -0.250 0.000 0.901 48 R N 0.474 120.857 120.500 -0.194 0.000 2.531 48 R HA 0.461 4.801 4.340 0.000 0.000 0.316 48 R C -0.063 176.157 176.300 -0.133 0.000 0.955 48 R CA -0.111 55.892 56.100 -0.161 0.000 1.120 48 R CB 1.114 31.314 30.300 -0.167 0.000 1.361 48 R HN 0.575 nan 8.270 nan 0.000 0.534 49 A N 0.712 123.412 122.820 -0.201 0.000 2.486 49 A HA 0.556 4.876 4.320 0.000 0.000 0.300 49 A C -2.335 175.104 177.584 -0.242 0.000 1.048 49 A CA -1.192 50.736 52.037 -0.183 0.000 0.696 49 A CB 1.849 20.736 19.000 -0.189 0.000 1.278 49 A HN -0.197 nan 8.150 nan 0.000 0.405 50 P HA -0.161 nan 4.420 nan 0.000 0.216 50 P C 1.478 178.798 177.300 0.033 0.000 1.150 50 P CA 1.766 64.864 63.100 -0.004 0.000 0.843 50 P CB -0.086 31.655 31.700 0.069 0.000 0.787 51 W N -2.149 119.192 121.300 0.069 0.000 2.468 51 W HA -0.003 4.657 4.660 0.000 0.000 0.262 51 W C 0.896 177.479 176.519 0.108 0.000 1.241 51 W CA 0.529 57.921 57.345 0.077 0.000 1.232 51 W CB -1.396 28.102 29.460 0.064 0.000 1.124 51 W HN -0.075 nan 8.180 nan 0.000 0.597 52 M N 1.566 120.866 119.600 -0.499 0.000 2.595 52 M HA -0.007 4.474 4.480 0.000 0.000 0.248 52 M C 1.516 177.843 176.300 0.045 0.000 1.119 52 M CA 0.825 55.892 55.300 -0.389 0.000 1.079 52 M CB -0.709 31.564 32.600 -0.546 0.000 1.472 52 M HN 0.148 nan 8.290 nan 0.000 0.501 53 E N -0.255 119.978 120.200 0.056 0.000 2.418 53 E HA -0.159 4.191 4.350 0.000 0.000 0.197 53 E C 1.621 178.319 176.600 0.163 0.000 1.026 53 E CA 0.393 56.871 56.400 0.130 0.000 0.862 53 E CB -0.081 29.649 29.700 0.050 0.000 0.799 53 E HN 0.609 nan 8.360 nan 0.000 0.518 54 Q N 0.898 120.785 119.800 0.145 0.000 2.152 54 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 54 Q C 0.454 176.526 176.000 0.119 0.000 0.985 54 Q CA 0.851 56.736 55.803 0.136 0.000 0.863 54 Q CB 0.037 28.870 28.738 0.159 0.000 0.904 54 Q HN 0.243 nan 8.270 nan 0.000 0.422 55 E N 0.731 120.979 120.200 0.080 0.000 2.384 55 E HA 0.134 4.484 4.350 0.000 0.000 0.266 55 E C 0.104 176.797 176.600 0.155 0.000 1.012 55 E CA 0.142 56.512 56.400 -0.051 0.000 0.901 55 E CB 0.775 30.102 29.700 -0.622 0.000 0.967 55 E HN 0.218 nan 8.360 nan 0.000 0.435 56 G N 2.660 111.535 108.800 0.125 0.000 2.588 56 G HA2 0.189 4.149 3.960 0.000 0.000 0.281 56 G HA3 0.189 4.149 3.960 0.000 0.000 0.281 56 G C -1.681 173.403 174.900 0.307 0.000 1.236 56 G CA -1.006 44.219 45.100 0.208 0.000 0.969 56 G HN 0.284 nan 8.290 nan 0.000 0.504 57 P HA -0.049 nan 4.420 nan 0.000 0.225 57 P C 1.667 179.126 177.300 0.265 0.000 1.148 57 P CA 1.092 64.400 63.100 0.348 0.000 0.779 57 P CB 0.188 32.018 31.700 0.216 0.000 0.780 58 E N -0.917 119.395 120.200 0.188 0.000 2.106 58 E HA -0.239 4.111 4.350 0.000 0.000 0.192 58 E C 1.929 178.593 176.600 0.107 0.000 0.984 58 E CA 1.089 57.570 56.400 0.136 0.000 0.806 58 E CB -1.409 28.362 29.700 0.120 0.000 0.750 58 E HN 0.291 nan 8.360 nan 0.000 0.458 59 Y N 0.940 121.195 120.300 -0.074 0.000 2.089 59 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 59 Y C 2.028 177.772 175.900 -0.260 0.000 1.139 59 Y CA 2.114 60.058 58.100 -0.260 0.000 1.123 59 Y CB -0.575 37.575 38.460 -0.516 0.000 0.980 59 Y HN -0.025 nan 8.280 nan 0.000 0.493 60 W N 0.417 121.842 121.300 0.208 0.000 2.342 60 W HA -0.155 4.505 4.660 0.000 0.000 0.297 60 W C 2.380 178.930 176.519 0.051 0.000 1.213 60 W CA 1.236 58.656 57.345 0.125 0.000 1.251 60 W CB -0.377 29.189 29.460 0.176 0.000 1.136 60 W HN 0.122 nan 8.180 nan 0.000 0.526 61 E N 0.534 120.869 120.200 0.225 0.000 2.107 61 E HA -0.139 4.211 4.350 0.000 0.000 0.191 61 E C 2.160 178.789 176.600 0.049 0.000 0.982 61 E CA 1.084 57.569 56.400 0.141 0.000 0.809 61 E CB -0.207 29.566 29.700 0.121 0.000 0.756 61 E HN 0.078 nan 8.360 nan 0.000 0.459 62 R N 0.254 120.732 120.500 -0.037 0.000 2.070 62 R HA -0.144 4.196 4.340 0.000 0.000 0.233 62 R C 1.896 178.102 176.300 -0.157 0.000 1.137 62 R CA 1.596 57.631 56.100 -0.109 0.000 0.945 62 R CB -0.055 30.141 30.300 -0.174 0.000 0.845 62 R HN 0.125 nan 8.270 nan 0.000 0.430 63 E N -0.351 119.685 120.200 -0.273 0.000 2.106 63 E HA -0.112 4.238 4.350 0.000 0.000 0.192 63 E C 1.971 178.661 176.600 0.149 0.000 0.984 63 E CA 1.504 57.745 56.400 -0.264 0.000 0.806 63 E CB -0.283 29.006 29.700 -0.684 0.000 0.750 63 E HN 0.367 nan 8.360 nan 0.000 0.458 64 T N 1.919 116.620 114.554 0.245 0.000 2.746 64 T HA -0.148 4.202 4.350 0.000 0.000 0.267 64 T C 1.790 176.536 174.700 0.077 0.000 1.039 64 T CA 1.059 63.316 62.100 0.262 0.000 1.142 64 T CB -0.040 69.001 68.868 0.289 0.000 0.866 64 T HN 0.076 nan 8.240 nan 0.000 0.444 65 Q N 0.925 120.750 119.800 0.041 0.000 2.084 65 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 65 Q C 2.328 178.294 176.000 -0.057 0.000 0.978 65 Q CA 1.283 57.084 55.803 -0.005 0.000 0.844 65 Q CB -0.367 28.369 28.738 -0.003 0.000 0.898 65 Q HN 0.528 nan 8.270 nan 0.000 0.426 66 K N 0.411 120.768 120.400 -0.072 0.000 2.026 66 K HA -0.110 4.211 4.320 0.000 0.000 0.208 66 K C 2.009 178.522 176.600 -0.145 0.000 1.048 66 K CA 1.239 57.465 56.287 -0.102 0.000 0.929 66 K CB -0.090 32.333 32.500 -0.129 0.000 0.713 66 K HN 0.113 nan 8.250 nan 0.000 0.439 67 A N 1.660 124.368 122.820 -0.186 0.000 1.940 67 A HA -0.195 4.126 4.320 0.000 0.000 0.219 67 A C 1.907 179.116 177.584 -0.624 0.000 1.176 67 A CA 1.753 53.489 52.037 -0.503 0.000 0.631 67 A CB -0.375 17.943 19.000 -1.136 0.000 0.814 67 A HN 0.359 nan 8.150 nan 0.000 0.446 68 K N -0.963 119.210 120.400 -0.378 0.000 2.097 68 K HA -0.080 4.240 4.320 0.000 0.000 0.205 68 K C 2.143 178.641 176.600 -0.169 0.000 1.050 68 K CA 1.005 57.165 56.287 -0.211 0.000 0.938 68 K CB -0.373 32.093 32.500 -0.056 0.000 0.718 68 K HN 0.478 nan 8.250 nan 0.000 0.442 69 G N 1.246 109.964 108.800 -0.137 0.000 2.402 69 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 69 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 69 G C 1.436 176.303 174.900 -0.055 0.000 1.162 69 G CA 0.264 45.322 45.100 -0.070 0.000 0.777 69 G HN 0.160 nan 8.290 nan 0.000 0.539 70 Q N 0.238 119.948 119.800 -0.150 0.000 2.096 70 Q HA -0.125 4.216 4.340 0.000 0.000 0.204 70 Q C 2.334 178.204 176.000 -0.217 0.000 0.982 70 Q CA 1.458 57.205 55.803 -0.094 0.000 0.850 70 Q CB -0.417 28.242 28.738 -0.131 0.000 0.901 70 Q HN 0.739 nan 8.270 nan 0.000 0.422 71 E N 0.314 120.056 120.200 -0.763 0.000 2.070 71 E HA -0.238 4.112 4.350 0.000 0.000 0.197 71 E C 1.935 178.485 176.600 -0.084 0.000 1.004 71 E CA 1.140 57.139 56.400 -0.670 0.000 0.805 71 E CB 0.235 29.652 29.700 -0.472 0.000 0.744 71 E HN 0.235 nan 8.360 nan 0.000 0.451 72 Q N -0.436 119.349 119.800 -0.025 0.000 2.124 72 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 72 Q C 1.737 177.815 176.000 0.129 0.000 0.977 72 Q CA 1.466 57.301 55.803 0.052 0.000 0.850 72 Q CB -0.670 28.086 28.738 0.030 0.000 0.901 72 Q HN 0.526 nan 8.270 nan 0.000 0.429 73 W N 0.278 121.586 121.300 0.013 0.000 2.358 73 W HA -0.199 4.462 4.660 0.000 0.000 0.303 73 W C 1.675 178.209 176.519 0.024 0.000 1.208 73 W CA 1.178 58.532 57.345 0.016 0.000 1.274 73 W CB -0.350 29.130 29.460 0.032 0.000 1.138 73 W HN 0.045 nan 8.180 nan 0.000 0.515 74 F N 0.551 120.703 119.950 0.335 0.000 2.171 74 F HA -0.140 4.387 4.527 0.000 0.000 0.300 74 F C 2.596 178.413 175.800 0.028 0.000 1.090 74 F CA 1.957 60.112 58.000 0.259 0.000 1.293 74 F CB -0.858 38.362 39.000 0.367 0.000 1.013 74 F HN -0.247 nan 8.300 nan 0.000 0.486 75 R N -0.187 120.419 120.500 0.177 0.000 2.080 75 R HA -0.153 4.187 4.340 0.000 0.000 0.236 75 R C 2.185 178.442 176.300 -0.073 0.000 1.137 75 R CA 1.805 57.940 56.100 0.058 0.000 0.943 75 R CB -1.053 29.270 30.300 0.039 0.000 0.846 75 R HN 0.169 nan 8.270 nan 0.000 0.431 76 V N 0.568 120.394 119.914 -0.146 0.000 2.295 76 V HA -0.234 3.887 4.120 0.000 0.000 0.246 76 V C 2.296 178.167 176.094 -0.371 0.000 1.049 76 V CA 1.918 64.073 62.300 -0.242 0.000 1.024 76 V CB -0.403 31.265 31.823 -0.258 0.000 0.648 76 V HN 0.311 nan 8.190 nan 0.000 0.447 77 S N -0.101 115.276 115.700 -0.539 0.000 2.368 77 S HA -0.152 4.318 4.470 0.000 0.000 0.225 77 S C 1.895 176.192 174.600 -0.505 0.000 1.030 77 S CA 1.249 59.050 58.200 -0.665 0.000 0.999 77 S CB -0.379 62.205 63.200 -1.028 0.000 0.844 77 S HN 0.325 nan 8.310 nan 0.000 0.459 78 L N 1.864 122.899 121.223 -0.313 0.000 2.042 78 L HA 0.001 4.341 4.340 0.000 0.000 0.210 78 L C 2.415 179.119 176.870 -0.276 0.000 1.076 78 L CA 1.644 56.357 54.840 -0.211 0.000 0.749 78 L CB -0.904 41.151 42.059 -0.007 0.000 0.893 78 L HN 0.225 nan 8.230 nan 0.000 0.432 79 R N -0.705 119.643 120.500 -0.253 0.000 2.075 79 R HA -0.145 4.195 4.340 0.000 0.000 0.232 79 R C 1.977 178.053 176.300 -0.375 0.000 1.126 79 R CA 1.317 57.268 56.100 -0.249 0.000 0.963 79 R CB -0.034 30.153 30.300 -0.189 0.000 0.858 79 R HN 0.430 nan 8.270 nan 0.000 0.435 80 N N 0.967 119.368 118.700 -0.498 0.000 2.104 80 N HA -0.177 4.563 4.740 0.000 0.000 0.190 80 N C 1.856 176.669 175.510 -1.162 0.000 1.024 80 N CA 1.161 53.740 53.050 -0.785 0.000 0.853 80 N CB -0.355 37.660 38.487 -0.787 0.000 1.008 80 N HN 0.225 nan 8.380 nan 0.000 0.424 81 L N 0.006 120.676 121.223 -0.922 0.000 2.131 81 L HA -0.126 4.215 4.340 0.000 0.000 0.210 81 L C 2.053 178.698 176.870 -0.375 0.000 1.092 81 L CA 0.403 54.779 54.840 -0.774 0.000 0.759 81 L CB -0.277 41.104 42.059 -1.130 0.000 0.903 81 L HN 0.113 nan 8.230 nan 0.000 0.435 82 L N -0.160 120.854 121.223 -0.347 0.000 2.046 82 L HA -0.094 4.246 4.340 0.000 0.000 0.208 82 L C 2.435 179.238 176.870 -0.112 0.000 1.077 82 L CA 2.041 56.767 54.840 -0.189 0.000 0.747 82 L CB -1.158 40.773 42.059 -0.213 0.000 0.896 82 L HN 0.175 nan 8.230 nan 0.000 0.432 83 G N -1.980 106.694 108.800 -0.210 0.000 2.404 83 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 83 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 83 G C 1.379 176.269 174.900 -0.017 0.000 1.174 83 G CA 0.676 45.699 45.100 -0.129 0.000 0.780 83 G HN 0.331 nan 8.290 nan 0.000 0.537 84 Y N -0.077 120.137 120.300 -0.144 0.000 2.193 84 Y HA -0.080 4.470 4.550 0.000 0.000 0.285 84 Y C 2.047 177.756 175.900 -0.318 0.000 1.166 84 Y CA 0.203 58.152 58.100 -0.251 0.000 1.181 84 Y CB -0.900 37.357 38.460 -0.338 0.000 0.976 84 Y HN 0.328 nan 8.280 nan 0.000 0.520 85 Y N -0.211 120.161 120.300 0.119 0.000 2.493 85 Y HA 0.138 4.688 4.550 0.000 0.000 0.275 85 Y C 1.006 176.947 175.900 0.067 0.000 1.183 85 Y CA -0.256 57.911 58.100 0.112 0.000 1.258 85 Y CB -0.399 38.166 38.460 0.175 0.000 1.108 85 Y HN 0.097 nan 8.280 nan 0.000 0.521 86 N N 1.488 120.263 118.700 0.125 0.000 2.710 86 N HA -0.258 4.483 4.740 0.000 0.000 0.249 86 N C -0.858 174.707 175.510 0.092 0.000 1.059 86 N CA 0.619 53.715 53.050 0.077 0.000 0.720 86 N CB -0.950 37.572 38.487 0.059 0.000 0.983 86 N HN 0.497 nan 8.380 nan 0.000 0.544 87 Q N 0.024 119.884 119.800 0.101 0.000 2.259 87 Q HA 0.445 4.785 4.340 0.000 0.000 0.249 87 Q C 0.065 176.103 176.000 0.062 0.000 0.914 87 Q CA -0.340 55.523 55.803 0.100 0.000 0.904 87 Q CB 1.192 29.991 28.738 0.102 0.000 1.213 87 Q HN 0.268 nan 8.270 nan 0.000 0.428 88 S N 0.546 116.292 115.700 0.077 0.000 2.713 88 S HA 0.566 5.036 4.470 0.000 0.000 0.277 88 S C -0.291 174.355 174.600 0.076 0.000 1.168 88 S CA -0.783 57.450 58.200 0.056 0.000 0.994 88 S CB 0.978 64.205 63.200 0.046 0.000 1.054 88 S HN 0.730 nan 8.310 nan 0.000 0.555 89 A N -0.379 122.473 122.820 0.053 0.000 2.425 89 A HA 0.545 4.865 4.320 0.000 0.000 0.242 89 A C 1.220 178.845 177.584 0.068 0.000 1.077 89 A CA 0.320 52.395 52.037 0.063 0.000 0.781 89 A CB -0.782 18.239 19.000 0.035 0.000 1.020 89 A HN 1.659 nan 8.150 nan 0.000 0.494 90 G N 0.072 108.915 108.800 0.072 0.000 2.205 90 G HA2 0.223 4.183 3.960 0.000 0.000 0.180 90 G HA3 0.223 4.183 3.960 0.000 0.000 0.180 90 G C 0.536 175.446 174.900 0.016 0.000 1.004 90 G CA 0.196 45.320 45.100 0.039 0.000 0.670 90 G HN 1.862 nan 8.290 nan 0.000 0.496 91 G N -0.547 108.269 108.800 0.027 0.000 2.735 91 G HA2 0.680 4.640 3.960 0.000 0.000 0.301 91 G HA3 0.680 4.640 3.960 0.000 0.000 0.301 91 G C -0.474 174.238 174.900 -0.313 0.000 1.279 91 G CA 0.205 45.216 45.100 -0.149 0.000 1.019 91 G HN 0.706 nan 8.290 nan 0.000 0.497 92 S N -0.123 115.290 115.700 -0.479 0.000 2.509 92 S HA 0.665 5.136 4.470 0.000 0.000 0.297 92 S C -0.936 173.243 174.600 -0.702 0.000 1.118 92 S CA -0.553 57.406 58.200 -0.402 0.000 1.074 92 S CB 0.873 63.951 63.200 -0.203 0.000 1.038 92 S HN 0.523 nan 8.310 nan 0.000 0.498 93 H N 0.705 119.766 119.070 -0.016 0.000 2.930 93 H HA 0.486 5.042 4.556 0.000 0.000 0.371 93 H C -0.981 174.357 175.328 0.017 0.000 1.169 93 H CA -0.574 55.446 56.048 -0.046 0.000 1.157 93 H CB 1.952 31.745 29.762 0.052 0.000 1.789 93 H HN 0.467 nan 8.280 nan 0.000 0.547 94 T N 2.607 117.218 114.554 0.094 0.000 2.881 94 T HA 0.350 4.700 4.350 0.000 0.000 0.290 94 T C -0.693 174.167 174.700 0.267 0.000 1.000 94 T CA -0.660 61.527 62.100 0.145 0.000 0.978 94 T CB 1.692 70.597 68.868 0.062 0.000 0.997 94 T HN 0.223 nan 8.240 nan 0.000 0.443 95 L N 3.256 124.704 121.223 0.375 0.000 2.356 95 L HA 0.627 4.967 4.340 0.000 0.000 0.277 95 L C -0.902 176.290 176.870 0.538 0.000 0.996 95 L CA -0.187 54.934 54.840 0.469 0.000 0.822 95 L CB 1.739 44.074 42.059 0.459 0.000 1.256 95 L HN 0.665 nan 8.230 nan 0.000 0.413 96 Q N 3.263 123.348 119.800 0.475 0.000 2.413 96 Q HA 0.615 4.955 4.340 0.000 0.000 0.276 96 Q C -1.561 174.669 176.000 0.382 0.000 1.099 96 Q CA -0.668 55.377 55.803 0.402 0.000 0.814 96 Q CB 2.823 31.679 28.738 0.196 0.000 1.379 96 Q HN 0.650 nan 8.270 nan 0.000 0.436 97 Q N 1.882 121.840 119.800 0.262 0.000 2.331 97 Q HA 0.584 4.924 4.340 0.000 0.000 0.272 97 Q C -1.719 174.210 176.000 -0.118 0.000 1.062 97 Q CA -0.482 55.285 55.803 -0.060 0.000 0.806 97 Q CB 1.824 30.582 28.738 0.033 0.000 1.312 97 Q HN 0.621 nan 8.270 nan 0.000 0.431 98 M N 2.202 121.658 119.600 -0.239 0.000 2.190 98 M HA 0.493 4.973 4.480 0.000 0.000 0.312 98 M C -1.139 175.157 176.300 -0.006 0.000 0.990 98 M CA -0.555 54.640 55.300 -0.175 0.000 0.927 98 M CB 2.253 34.614 32.600 -0.399 0.000 1.571 98 M HN 0.491 nan 8.290 nan 0.000 0.427 99 S N 1.077 116.890 115.700 0.190 0.000 2.568 99 S HA 1.023 5.493 4.470 0.000 0.000 0.293 99 S C -0.110 174.743 174.600 0.421 0.000 1.089 99 S CA -0.675 57.686 58.200 0.270 0.000 0.945 99 S CB 2.402 65.748 63.200 0.244 0.000 1.077 99 S HN 1.053 nan 8.310 nan 0.000 0.485 100 G N -0.218 108.851 108.800 0.449 0.000 2.356 100 G HA2 0.401 4.361 3.960 0.000 0.000 0.288 100 G HA3 0.401 4.361 3.960 0.000 0.000 0.288 100 G C -1.334 173.799 174.900 0.387 0.000 1.302 100 G CA -0.161 45.198 45.100 0.432 0.000 0.887 100 G HN 1.544 nan 8.290 nan 0.000 0.521 101 c N -0.929 117.852 118.600 0.302 0.000 2.783 101 c HA 0.838 5.408 4.570 0.000 0.000 0.312 101 c C -1.253 172.963 174.090 0.210 0.000 1.182 101 c CA -1.330 55.138 56.329 0.232 0.000 1.432 101 c CB 1.605 44.164 42.510 0.082 0.000 1.933 101 c HN 0.721 nan 8.230 nan 0.000 0.473 102 D N 1.904 122.436 120.400 0.219 0.000 2.193 102 D HA 0.696 5.336 4.640 0.000 0.000 0.244 102 D C -0.419 175.934 176.300 0.088 0.000 1.064 102 D CA 0.043 54.140 54.000 0.161 0.000 0.845 102 D CB 1.626 42.553 40.800 0.212 0.000 1.148 102 D HN 0.599 nan 8.370 nan 0.000 0.464 103 L N 1.109 122.372 121.223 0.068 0.000 2.334 103 L HA 0.600 4.940 4.340 0.000 0.000 0.276 103 L C 1.237 178.159 176.870 0.085 0.000 1.014 103 L CA -1.085 53.798 54.840 0.072 0.000 0.815 103 L CB 1.868 43.956 42.059 0.048 0.000 1.268 103 L HN 0.301 nan 8.230 nan 0.000 0.428 104 G N 0.063 108.930 108.800 0.112 0.000 2.653 104 G HA2 0.187 4.147 3.960 0.000 0.000 0.265 104 G HA3 0.187 4.147 3.960 0.000 0.000 0.265 104 G C 0.944 175.955 174.900 0.184 0.000 1.237 104 G CA 0.114 45.280 45.100 0.110 0.000 0.946 104 G HN 0.763 nan 8.290 nan 0.000 0.522 105 S N -0.405 115.387 115.700 0.154 0.000 2.469 105 S HA -0.159 4.311 4.470 0.000 0.000 0.238 105 S C 1.497 176.300 174.600 0.338 0.000 0.998 105 S CA 1.546 59.882 58.200 0.227 0.000 0.957 105 S CB -0.164 63.105 63.200 0.116 0.000 0.764 105 S HN 0.726 nan 8.310 nan 0.000 0.514 106 D N -0.924 119.629 120.400 0.256 0.000 2.349 106 D HA -0.097 4.543 4.640 0.000 0.000 0.224 106 D C -0.009 176.500 176.300 0.348 0.000 1.029 106 D CA -0.110 54.010 54.000 0.201 0.000 0.879 106 D CB -0.737 40.130 40.800 0.111 0.000 0.906 106 D HN 0.468 nan 8.370 nan 0.000 0.528 107 W N 0.312 121.672 121.300 0.100 0.000 2.829 107 W HA -0.210 4.450 4.660 0.000 0.000 0.293 107 W C -0.306 176.351 176.519 0.230 0.000 1.133 107 W CA -0.558 56.890 57.345 0.172 0.000 0.572 107 W CB -2.157 27.313 29.460 0.016 0.000 2.175 107 W HN -0.007 nan 8.180 nan 0.000 1.311 108 R N 1.035 121.717 120.500 0.303 0.000 2.410 108 R HA 0.437 4.777 4.340 0.000 0.000 0.288 108 R C 0.322 176.695 176.300 0.122 0.000 1.051 108 R CA -1.275 54.938 56.100 0.188 0.000 1.021 108 R CB 0.583 30.958 30.300 0.124 0.000 1.032 108 R HN 0.058 nan 8.270 nan 0.000 0.481 109 L N 3.145 124.410 121.223 0.069 0.000 2.667 109 L HA -0.135 4.205 4.340 0.000 0.000 0.278 109 L C 0.724 177.612 176.870 0.029 0.000 1.217 109 L CA 0.538 55.395 54.840 0.027 0.000 0.935 109 L CB 0.246 42.301 42.059 -0.008 0.000 1.193 109 L HN 0.576 nan 8.230 nan 0.000 0.493 110 L N 4.796 126.039 121.223 0.032 0.000 2.388 110 L HA 0.394 4.734 4.340 0.000 0.000 0.209 110 L C 0.676 177.540 176.870 -0.010 0.000 1.061 110 L CA 0.771 55.626 54.840 0.025 0.000 0.834 110 L CB -0.201 41.886 42.059 0.046 0.000 1.029 110 L HN 0.826 nan 8.230 nan 0.000 0.473 111 R N -1.539 118.949 120.500 -0.021 0.000 2.604 111 R HA 0.513 4.853 4.340 0.000 0.000 0.261 111 R C -0.979 175.221 176.300 -0.166 0.000 1.080 111 R CA -0.169 55.847 56.100 -0.139 0.000 0.917 111 R CB 1.088 31.258 30.300 -0.216 0.000 1.252 111 R HN 0.118 nan 8.270 nan 0.000 0.456 112 G N 2.111 110.761 108.800 -0.249 0.000 2.389 112 G HA2 0.571 4.531 3.960 0.000 0.000 0.328 112 G HA3 0.571 4.531 3.960 0.000 0.000 0.328 112 G C -1.612 173.066 174.900 -0.370 0.000 1.133 112 G CA -0.242 44.767 45.100 -0.153 0.000 0.891 112 G HN 0.377 nan 8.290 nan 0.000 0.485 113 Y N 0.376 120.720 120.300 0.074 0.000 2.462 113 Y HA 0.657 5.207 4.550 0.000 0.000 0.346 113 Y C -0.241 175.695 175.900 0.061 0.000 0.976 113 Y CA -1.213 56.925 58.100 0.064 0.000 1.044 113 Y CB 2.816 41.324 38.460 0.080 0.000 1.230 113 Y HN 0.340 nan 8.280 nan 0.000 0.455 114 L N 4.036 125.357 121.223 0.163 0.000 2.727 114 L HA 0.372 4.712 4.340 0.000 0.000 0.255 114 L C -1.716 175.200 176.870 0.076 0.000 0.983 114 L CA -0.163 54.703 54.840 0.042 0.000 0.945 114 L CB 1.232 43.278 42.059 -0.023 0.000 1.242 114 L HN 0.881 nan 8.230 nan 0.000 0.449 115 Q N 3.362 123.123 119.800 -0.064 0.000 2.423 115 Q HA 0.711 5.051 4.340 0.000 0.000 0.278 115 Q C -1.649 174.216 176.000 -0.226 0.000 1.097 115 Q CA -0.606 55.213 55.803 0.027 0.000 0.809 115 Q CB 3.294 32.066 28.738 0.057 0.000 1.391 115 Q HN 0.409 nan 8.270 nan 0.000 0.428 116 F N 0.225 120.316 119.950 0.235 0.000 2.576 116 F HA 0.810 5.337 4.527 0.000 0.000 0.313 116 F C -0.425 175.528 175.800 0.256 0.000 1.078 116 F CA -0.850 57.303 58.000 0.255 0.000 0.921 116 F CB 2.143 41.333 39.000 0.317 0.000 1.232 116 F HN 0.584 nan 8.300 nan 0.000 0.459 117 A N 1.826 124.900 122.820 0.423 0.000 2.414 117 A HA 0.728 5.048 4.320 0.000 0.000 0.306 117 A C -2.403 175.395 177.584 0.357 0.000 1.054 117 A CA -0.621 51.617 52.037 0.336 0.000 0.724 117 A CB 1.256 20.377 19.000 0.202 0.000 1.267 117 A HN 0.669 nan 8.150 nan 0.000 0.418 118 Y N 1.361 121.741 120.300 0.134 0.000 2.376 118 Y HA 0.459 5.009 4.550 0.000 0.000 0.340 118 Y C 0.410 176.310 175.900 -0.000 0.000 0.965 118 Y CA -0.825 57.284 58.100 0.015 0.000 1.078 118 Y CB 1.235 39.613 38.460 -0.137 0.000 1.193 118 Y HN 0.917 nan 8.280 nan 0.000 0.452 119 E N 3.413 123.376 120.200 -0.394 0.000 2.722 119 E HA -0.244 4.107 4.350 0.000 0.000 0.265 119 E C 1.002 177.529 176.600 -0.122 0.000 1.081 119 E CA 1.274 57.467 56.400 -0.345 0.000 0.781 119 E CB -1.768 27.643 29.700 -0.481 0.000 1.372 119 E HN 1.356 nan 8.360 nan 0.000 0.423 120 G N -0.113 108.672 108.800 -0.025 0.000 2.143 120 G HA2 -0.356 3.604 3.960 0.000 0.000 0.248 120 G HA3 -0.356 3.604 3.960 0.000 0.000 0.248 120 G C 0.164 175.086 174.900 0.038 0.000 0.991 120 G CA 0.616 45.726 45.100 0.017 0.000 0.689 120 G HN 0.320 nan 8.290 nan 0.000 0.522 121 R N 0.107 120.646 120.500 0.064 0.000 2.750 121 R HA 0.401 4.742 4.340 0.000 0.000 0.281 121 R C -1.001 175.398 176.300 0.166 0.000 0.972 121 R CA -1.128 55.027 56.100 0.091 0.000 0.912 121 R CB 1.229 31.569 30.300 0.066 0.000 1.187 121 R HN 0.096 nan 8.270 nan 0.000 0.464 122 D N 1.648 122.139 120.400 0.152 0.000 2.533 122 D HA -0.106 4.534 4.640 0.000 0.000 0.236 122 D C 0.001 176.456 176.300 0.258 0.000 1.137 122 D CA 0.915 55.028 54.000 0.187 0.000 0.867 122 D CB 0.631 41.508 40.800 0.129 0.000 1.170 122 D HN 0.506 nan 8.370 nan 0.000 0.474 123 Y N 3.075 123.482 120.300 0.179 0.000 2.624 123 Y HA 0.357 4.907 4.550 0.000 0.000 0.260 123 Y C 0.259 176.221 175.900 0.103 0.000 1.090 123 Y CA 0.115 58.311 58.100 0.161 0.000 1.347 123 Y CB 0.649 39.221 38.460 0.185 0.000 1.349 123 Y HN 0.412 nan 8.280 nan 0.000 0.502 124 I N 0.694 121.358 120.570 0.157 0.000 2.752 124 I HA 0.662 4.832 4.170 0.000 0.000 0.295 124 I C -1.861 174.499 176.117 0.406 0.000 1.219 124 I CA -1.017 60.346 61.300 0.105 0.000 1.030 124 I CB 2.064 39.953 38.000 -0.185 0.000 1.259 124 I HN 0.158 nan 8.210 nan 0.000 0.423 125 A N 6.461 129.539 122.820 0.431 0.000 2.427 125 A HA 0.615 4.935 4.320 0.000 0.000 0.298 125 A C -1.554 176.292 177.584 0.436 0.000 1.036 125 A CA -0.526 51.766 52.037 0.426 0.000 0.701 125 A CB 1.509 20.654 19.000 0.243 0.000 1.250 125 A HN 0.648 nan 8.150 nan 0.000 0.412 126 L N 2.543 123.931 121.223 0.274 0.000 2.462 126 L HA 0.186 4.526 4.340 0.000 0.000 0.272 126 L C 0.167 176.952 176.870 -0.142 0.000 1.166 126 L CA 0.166 54.844 54.840 -0.270 0.000 0.880 126 L CB -0.237 41.572 42.059 -0.416 0.000 1.142 126 L HN 0.705 nan 8.230 nan 0.000 0.473 127 N N 3.343 121.934 118.700 -0.182 0.000 2.371 127 N HA -0.049 4.691 4.740 0.000 0.000 0.243 127 N C 0.843 176.267 175.510 -0.143 0.000 1.287 127 N CA 0.000 52.984 53.050 -0.111 0.000 0.911 127 N CB 0.421 38.855 38.487 -0.088 0.000 1.142 127 N HN 0.705 nan 8.380 nan 0.000 0.451 128 E N 0.287 120.416 120.200 -0.119 0.000 2.209 128 E HA -0.239 4.112 4.350 0.000 0.000 0.196 128 E C 0.416 176.942 176.600 -0.122 0.000 0.993 128 E CA 1.276 57.590 56.400 -0.143 0.000 0.819 128 E CB 0.077 29.707 29.700 -0.117 0.000 0.745 128 E HN 0.578 nan 8.360 nan 0.000 0.477 129 D N 0.222 120.560 120.400 -0.103 0.000 2.309 129 D HA -0.209 4.431 4.640 0.000 0.000 0.212 129 D C 1.111 177.350 176.300 -0.102 0.000 0.968 129 D CA 0.683 54.630 54.000 -0.088 0.000 0.882 129 D CB -0.396 40.362 40.800 -0.070 0.000 0.918 129 D HN 0.392 nan 8.370 nan 0.000 0.503 130 L N -1.748 119.388 121.223 -0.145 0.000 4.040 130 L HA -0.290 4.050 4.340 0.000 0.000 0.410 130 L C 0.973 177.745 176.870 -0.162 0.000 1.187 130 L CA 0.825 55.570 54.840 -0.158 0.000 0.956 130 L CB -1.711 40.294 42.059 -0.089 0.000 2.022 130 L HN 0.197 nan 8.230 nan 0.000 0.897 131 K N -1.148 119.139 120.400 -0.189 0.000 2.550 131 K HA 0.171 4.491 4.320 0.000 0.000 0.205 131 K C 0.806 177.292 176.600 -0.190 0.000 1.429 131 K CA 0.954 57.159 56.287 -0.136 0.000 0.997 131 K CB 1.122 33.586 32.500 -0.060 0.000 1.328 131 K HN 0.462 nan 8.250 nan 0.000 0.546 132 T N -1.730 112.675 114.554 -0.249 0.000 2.924 132 T HA 0.554 4.904 4.350 0.000 0.000 0.291 132 T C -1.142 173.374 174.700 -0.307 0.000 1.045 132 T CA -0.814 61.180 62.100 -0.176 0.000 1.015 132 T CB 1.272 70.123 68.868 -0.028 0.000 1.103 132 T HN 0.073 nan 8.240 nan 0.000 0.496 133 W N 0.444 121.796 121.300 0.088 0.000 2.606 133 W HA 0.559 5.219 4.660 0.000 0.000 0.332 133 W C -0.221 176.320 176.519 0.036 0.000 1.052 133 W CA -0.728 56.670 57.345 0.088 0.000 1.223 133 W CB 1.894 31.421 29.460 0.110 0.000 1.383 133 W HN 0.597 nan 8.180 nan 0.000 0.524 134 T N 2.712 117.430 114.554 0.273 0.000 2.767 134 T HA 0.671 5.021 4.350 0.000 0.000 0.284 134 T C -0.468 174.296 174.700 0.107 0.000 0.973 134 T CA -0.418 61.770 62.100 0.147 0.000 0.996 134 T CB 0.891 69.823 68.868 0.106 0.000 0.927 134 T HN 0.495 nan 8.240 nan 0.000 0.456 135 A N 1.903 124.731 122.820 0.014 0.000 2.499 135 A HA 0.742 5.062 4.320 0.000 0.000 0.280 135 A C 0.881 178.407 177.584 -0.096 0.000 1.135 135 A CA -0.494 51.479 52.037 -0.107 0.000 0.744 135 A CB 0.705 19.573 19.000 -0.221 0.000 1.213 135 A HN 0.872 nan 8.150 nan 0.000 0.434 136 A N 1.923 124.702 122.820 -0.068 0.000 1.840 136 A HA 0.147 4.467 4.320 0.000 0.000 0.214 136 A C 0.764 178.319 177.584 -0.048 0.000 1.198 136 A CA 1.228 53.246 52.037 -0.032 0.000 0.608 136 A CB -0.480 18.527 19.000 0.012 0.000 0.839 136 A HN 0.681 nan 8.150 nan 0.000 0.443 137 D N -0.289 120.080 120.400 -0.052 0.000 2.400 137 D HA 0.165 4.805 4.640 0.000 0.000 0.238 137 D C 1.396 177.636 176.300 -0.100 0.000 1.157 137 D CA -0.074 53.916 54.000 -0.016 0.000 0.889 137 D CB 0.285 41.154 40.800 0.114 0.000 1.199 137 D HN 0.060 nan 8.370 nan 0.000 0.436 138 M N 1.103 120.655 119.600 -0.080 0.000 2.108 138 M HA -0.154 4.326 4.480 0.000 0.000 0.261 138 M C 1.972 178.140 176.300 -0.221 0.000 1.066 138 M CA 1.332 56.555 55.300 -0.129 0.000 1.107 138 M CB -1.480 31.063 32.600 -0.094 0.000 1.356 138 M HN 0.509 nan 8.290 nan 0.000 0.406 139 A N 0.032 122.688 122.820 -0.275 0.000 1.930 139 A HA 0.082 4.402 4.320 0.000 0.000 0.217 139 A C 2.355 179.682 177.584 -0.428 0.000 1.175 139 A CA 1.795 53.575 52.037 -0.428 0.000 0.627 139 A CB -0.844 17.704 19.000 -0.754 0.000 0.815 139 A HN 0.491 nan 8.150 nan 0.000 0.443 140 A N -1.073 121.493 122.820 -0.424 0.000 2.172 140 A HA -0.088 4.232 4.320 0.000 0.000 0.216 140 A C 1.981 179.227 177.584 -0.564 0.000 1.154 140 A CA 1.343 52.918 52.037 -0.769 0.000 0.701 140 A CB -0.303 18.114 19.000 -0.972 0.000 0.789 140 A HN 0.508 nan 8.150 nan 0.000 0.465 141 Q N 0.042 119.602 119.800 -0.401 0.000 2.083 141 Q HA -0.071 4.270 4.340 0.000 0.000 0.198 141 Q C 2.070 177.866 176.000 -0.340 0.000 0.969 141 Q CA 1.322 56.940 55.803 -0.309 0.000 0.838 141 Q CB -0.573 28.033 28.738 -0.220 0.000 0.900 141 Q HN 0.792 nan 8.270 nan 0.000 0.436 142 I N 0.808 121.133 120.570 -0.408 0.000 2.087 142 I HA -0.351 3.819 4.170 0.000 0.000 0.240 142 I C 2.234 178.080 176.117 -0.451 0.000 1.054 142 I CA 1.793 62.832 61.300 -0.435 0.000 1.311 142 I CB -1.026 36.592 38.000 -0.636 0.000 1.024 142 I HN 0.145 nan 8.210 nan 0.000 0.402 143 T N 0.306 114.510 114.554 -0.582 0.000 2.665 143 T HA -0.264 4.086 4.350 0.000 0.000 0.268 143 T C 1.991 176.224 174.700 -0.779 0.000 1.035 143 T CA 1.935 63.599 62.100 -0.727 0.000 1.151 143 T CB -0.401 67.979 68.868 -0.814 0.000 0.862 143 T HN 0.337 nan 8.240 nan 0.000 0.438 144 R N 0.885 121.022 120.500 -0.605 0.000 2.083 144 R HA -0.064 4.276 4.340 0.000 0.000 0.237 144 R C 2.599 178.773 176.300 -0.211 0.000 1.137 144 R CA 1.400 57.242 56.100 -0.430 0.000 0.951 144 R CB -0.095 30.054 30.300 -0.251 0.000 0.851 144 R HN 0.323 nan 8.270 nan 0.000 0.434 145 R N 0.302 120.698 120.500 -0.174 0.000 2.081 145 R HA -0.103 4.237 4.340 0.000 0.000 0.235 145 R C 2.431 178.712 176.300 -0.032 0.000 1.131 145 R CA 1.640 57.693 56.100 -0.077 0.000 0.960 145 R CB -0.229 30.015 30.300 -0.092 0.000 0.856 145 R HN 0.221 nan 8.270 nan 0.000 0.436 146 K N -0.391 119.968 120.400 -0.069 0.000 2.032 146 K HA -0.188 4.132 4.320 0.000 0.000 0.209 146 K C 1.766 178.493 176.600 0.212 0.000 1.048 146 K CA 1.432 57.749 56.287 0.050 0.000 0.927 146 K CB -0.073 32.456 32.500 0.048 0.000 0.712 146 K HN 0.234 nan 8.250 nan 0.000 0.441 147 W N 1.339 122.547 121.300 -0.153 0.000 2.584 147 W HA 0.016 4.676 4.660 0.000 0.000 0.264 147 W C 1.752 178.291 176.519 0.033 0.000 1.264 147 W CA 0.242 57.503 57.345 -0.140 0.000 1.306 147 W CB -0.388 28.787 29.460 -0.474 0.000 1.110 147 W HN 0.207 nan 8.180 nan 0.000 0.606 148 E N -0.177 120.174 120.200 0.251 0.000 2.047 148 E HA -0.234 4.116 4.350 0.000 0.000 0.191 148 E C 1.957 178.660 176.600 0.171 0.000 0.987 148 E CA 1.297 57.846 56.400 0.249 0.000 0.799 148 E CB -0.125 29.687 29.700 0.187 0.000 0.752 148 E HN 0.060 nan 8.360 nan 0.000 0.449 149 Q N -0.001 119.873 119.800 0.123 0.000 2.167 149 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 149 Q C 2.109 178.159 176.000 0.082 0.000 0.970 149 Q CA 1.566 57.421 55.803 0.086 0.000 0.855 149 Q CB 0.013 28.785 28.738 0.058 0.000 0.911 149 Q HN 0.234 nan 8.270 nan 0.000 0.438 150 S N -1.751 114.007 115.700 0.097 0.000 2.528 150 S HA 0.158 4.628 4.470 0.000 0.000 0.219 150 S C 1.297 175.924 174.600 0.046 0.000 0.985 150 S CA 0.342 58.572 58.200 0.050 0.000 0.914 150 S CB 0.051 63.260 63.200 0.016 0.000 0.776 150 S HN 0.435 nan 8.310 nan 0.000 0.526 151 G N 0.982 109.846 108.800 0.107 0.000 2.272 151 G HA2 -0.130 3.830 3.960 0.000 0.000 0.280 151 G HA3 -0.130 3.830 3.960 0.000 0.000 0.280 151 G C 0.783 175.762 174.900 0.132 0.000 1.067 151 G CA 0.197 45.374 45.100 0.129 0.000 0.902 151 G HN 1.100 nan 8.290 nan 0.000 0.500 152 A N -0.309 122.617 122.820 0.177 0.000 1.930 152 A HA 0.395 4.716 4.320 0.000 0.000 0.217 152 A C 2.804 180.654 177.584 0.442 0.000 1.175 152 A CA 2.257 54.362 52.037 0.115 0.000 0.627 152 A CB -0.625 18.306 19.000 -0.115 0.000 0.815 152 A HN 1.888 nan 8.150 nan 0.000 0.443 153 A N -0.009 123.187 122.820 0.627 0.000 1.902 153 A HA -0.147 4.173 4.320 0.000 0.000 0.217 153 A C 1.866 179.586 177.584 0.228 0.000 1.181 153 A CA 1.926 54.204 52.037 0.401 0.000 0.623 153 A CB -0.482 18.578 19.000 0.100 0.000 0.818 153 A HN 0.519 nan 8.150 nan 0.000 0.443 154 E N -1.148 119.158 120.200 0.178 0.000 2.077 154 E HA -0.178 4.172 4.350 0.000 0.000 0.193 154 E C 1.796 178.458 176.600 0.103 0.000 0.989 154 E CA 1.448 57.913 56.400 0.109 0.000 0.800 154 E CB -0.459 29.291 29.700 0.083 0.000 0.746 154 E HN 0.904 nan 8.360 nan 0.000 0.452 155 H N -1.018 118.040 119.070 -0.020 0.000 2.319 155 H HA -0.195 4.361 4.556 0.000 0.000 0.299 155 H C 1.396 176.659 175.328 -0.108 0.000 1.092 155 H CA 1.860 57.825 56.048 -0.138 0.000 1.302 155 H CB -0.086 29.483 29.762 -0.322 0.000 1.373 155 H HN 0.199 nan 8.280 nan 0.000 0.497 156 Y N 0.516 120.967 120.300 0.251 0.000 2.286 156 Y HA -0.037 4.513 4.550 0.000 0.000 0.293 156 Y C 2.693 178.679 175.900 0.142 0.000 1.124 156 Y CA 1.153 59.387 58.100 0.223 0.000 1.178 156 Y CB -0.250 38.373 38.460 0.272 0.000 1.010 156 Y HN 0.184 nan 8.280 nan 0.000 0.536 157 K N 0.539 121.067 120.400 0.213 0.000 2.074 157 K HA -0.247 4.073 4.320 0.000 0.000 0.209 157 K C 2.287 178.919 176.600 0.053 0.000 1.048 157 K CA 1.392 57.735 56.287 0.094 0.000 0.926 157 K CB -0.317 32.211 32.500 0.047 0.000 0.713 157 K HN 0.274 nan 8.250 nan 0.000 0.444 158 A N 0.358 123.196 122.820 0.029 0.000 1.883 158 A HA -0.218 4.102 4.320 0.000 0.000 0.217 158 A C 2.084 179.670 177.584 0.002 0.000 1.186 158 A CA 1.667 53.697 52.037 -0.012 0.000 0.624 158 A CB -0.940 18.024 19.000 -0.059 0.000 0.822 158 A HN 0.634 nan 8.150 nan 0.000 0.444 159 Y N 0.407 120.664 120.300 -0.073 0.000 2.200 159 Y HA -0.103 4.447 4.550 0.000 0.000 0.290 159 Y C 1.877 177.801 175.900 0.040 0.000 1.137 159 Y CA 1.806 59.890 58.100 -0.026 0.000 1.163 159 Y CB -0.300 38.145 38.460 -0.026 0.000 0.988 159 Y HN 0.194 nan 8.280 nan 0.000 0.518 160 L N -0.035 121.131 121.223 -0.095 0.000 2.056 160 L HA -0.146 4.194 4.340 0.000 0.000 0.207 160 L C 2.323 179.097 176.870 -0.160 0.000 1.078 160 L CA 1.686 56.431 54.840 -0.159 0.000 0.749 160 L CB -0.458 41.635 42.059 0.057 0.000 0.901 160 L HN 0.232 nan 8.230 nan 0.000 0.433 161 E N -0.408 119.734 120.200 -0.096 0.000 2.216 161 E HA -0.056 4.295 4.350 0.000 0.000 0.192 161 E C 1.794 178.332 176.600 -0.104 0.000 0.988 161 E CA 0.697 57.048 56.400 -0.082 0.000 0.834 161 E CB 0.077 29.750 29.700 -0.045 0.000 0.772 161 E HN 0.520 nan 8.360 nan 0.000 0.479 162 G N 0.616 109.345 108.800 -0.118 0.000 2.593 162 G HA2 -0.097 3.863 3.960 0.000 0.000 0.212 162 G HA3 -0.097 3.863 3.960 0.000 0.000 0.212 162 G C 1.045 175.867 174.900 -0.130 0.000 1.934 162 G CA -0.118 44.922 45.100 -0.101 0.000 0.861 162 G HN 0.028 nan 8.290 nan 0.000 0.629 163 E N -0.624 119.523 120.200 -0.088 0.000 2.108 163 E HA -0.259 4.091 4.350 0.000 0.000 0.203 163 E C 2.481 179.076 176.600 -0.009 0.000 1.022 163 E CA 1.428 57.857 56.400 0.048 0.000 0.823 163 E CB -0.305 29.514 29.700 0.199 0.000 0.744 163 E HN 0.341 nan 8.360 nan 0.000 0.456 164 c N 0.047 118.387 118.600 -0.432 0.000 2.413 164 c HA -0.134 4.436 4.570 0.000 0.000 0.277 164 c C 2.705 176.721 174.090 -0.123 0.000 1.228 164 c CA 0.985 57.125 56.329 -0.316 0.000 1.731 164 c CB -0.804 41.408 42.510 -0.498 0.000 2.042 164 c HN 0.235 nan 8.230 nan 0.000 0.468 165 V N 0.382 120.169 119.914 -0.212 0.000 2.307 165 V HA -0.142 3.978 4.120 0.000 0.000 0.245 165 V C 2.415 178.235 176.094 -0.456 0.000 1.045 165 V CA 2.345 64.445 62.300 -0.333 0.000 1.024 165 V CB -0.901 30.734 31.823 -0.312 0.000 0.651 165 V HN 0.498 nan 8.190 nan 0.000 0.449 166 E N -0.510 119.516 120.200 -0.291 0.000 2.033 166 E HA -0.262 4.088 4.350 0.000 0.000 0.199 166 E C 1.884 178.292 176.600 -0.319 0.000 1.011 166 E CA 2.333 58.564 56.400 -0.280 0.000 0.815 166 E CB -0.357 29.180 29.700 -0.272 0.000 0.755 166 E HN 0.694 nan 8.360 nan 0.000 0.451 167 W N -0.125 121.042 121.300 -0.220 0.000 2.388 167 W HA -0.099 4.561 4.660 0.000 0.000 0.294 167 W C 2.096 178.324 176.519 -0.484 0.000 1.212 167 W CA 0.394 57.518 57.345 -0.369 0.000 1.271 167 W CB -0.471 28.867 29.460 -0.203 0.000 1.126 167 W HN 0.163 nan 8.180 nan 0.000 0.535 168 L N -0.046 121.183 121.223 0.010 0.000 2.042 168 L HA -0.226 4.114 4.340 0.000 0.000 0.210 168 L C 2.193 178.988 176.870 -0.125 0.000 1.076 168 L CA 2.159 57.000 54.840 0.002 0.000 0.749 168 L CB -1.363 40.668 42.059 -0.046 0.000 0.893 168 L HN 0.141 nan 8.230 nan 0.000 0.432 169 H N -1.104 117.837 119.070 -0.216 0.000 2.319 169 H HA -0.206 4.350 4.556 0.000 0.000 0.297 169 H C 2.394 177.644 175.328 -0.130 0.000 1.097 169 H CA 1.349 57.284 56.048 -0.188 0.000 1.285 169 H CB 0.020 29.781 29.762 -0.001 0.000 1.368 169 H HN 0.307 nan 8.280 nan 0.000 0.495 170 R N 0.477 120.927 120.500 -0.083 0.000 2.080 170 R HA -0.198 4.142 4.340 0.000 0.000 0.236 170 R C 1.910 178.199 176.300 -0.019 0.000 1.137 170 R CA 1.871 57.888 56.100 -0.138 0.000 0.943 170 R CB -0.314 29.768 30.300 -0.363 0.000 0.846 170 R HN 0.331 nan 8.270 nan 0.000 0.431 171 Y N 0.953 121.311 120.300 0.096 0.000 2.207 171 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 171 Y C 2.237 177.968 175.900 -0.282 0.000 1.156 171 Y CA 0.951 59.084 58.100 0.055 0.000 1.182 171 Y CB -0.621 37.895 38.460 0.093 0.000 0.979 171 Y HN 0.082 nan 8.280 nan 0.000 0.521 172 L N -0.361 120.763 121.223 -0.165 0.000 2.131 172 L HA -0.218 4.122 4.340 0.000 0.000 0.210 172 L C 2.231 179.028 176.870 -0.122 0.000 1.092 172 L CA 1.433 56.080 54.840 -0.321 0.000 0.759 172 L CB -0.445 41.217 42.059 -0.662 0.000 0.903 172 L HN 0.151 nan 8.230 nan 0.000 0.435 173 K N -0.230 120.177 120.400 0.010 0.000 2.103 173 K HA -0.072 4.248 4.320 0.000 0.000 0.204 173 K C 1.809 178.419 176.600 0.016 0.000 1.052 173 K CA 1.059 57.379 56.287 0.055 0.000 0.945 173 K CB -0.064 32.481 32.500 0.074 0.000 0.722 173 K HN 0.230 nan 8.250 nan 0.000 0.443 174 N N 0.278 119.000 118.700 0.038 0.000 2.331 174 N HA -0.056 4.684 4.740 0.000 0.000 0.180 174 N C 0.639 176.164 175.510 0.025 0.000 1.019 174 N CA 0.835 53.956 53.050 0.118 0.000 0.881 174 N CB -0.019 38.669 38.487 0.335 0.000 0.972 174 N HN 0.122 nan 8.380 nan 0.000 0.435 175 G N 0.193 108.808 108.800 -0.307 0.000 2.607 175 G HA2 0.244 4.204 3.960 0.000 0.000 0.332 175 G HA3 0.244 4.204 3.960 0.000 0.000 0.332 175 G C 0.204 174.920 174.900 -0.306 0.000 1.046 175 G CA -0.496 44.255 45.100 -0.581 0.000 1.099 175 G HN 0.088 nan 8.290 nan 0.000 0.451 176 N N 0.548 119.170 118.700 -0.130 0.000 2.211 176 N HA 0.199 4.939 4.740 0.000 0.000 0.216 176 N C 0.765 176.261 175.510 -0.024 0.000 1.240 176 N CA 0.198 53.211 53.050 -0.060 0.000 0.895 176 N CB 1.411 39.888 38.487 -0.016 0.000 1.102 176 N HN 0.561 nan 8.380 nan 0.000 0.498 182 T N -0.851 113.836 114.554 0.223 0.000 2.893 182 T HA 0.524 4.874 4.350 0.000 0.000 0.293 182 T C -1.169 173.695 174.700 0.273 0.000 1.027 182 T CA -0.871 61.410 62.100 0.301 0.000 0.988 182 T CB 1.920 70.929 68.868 0.234 0.000 1.043 182 T HN 0.488 nan 8.240 nan 0.000 0.461 183 D N 1.803 122.406 120.400 0.337 0.000 2.344 183 D HA 0.523 5.163 4.640 0.000 0.000 0.239 183 D C -0.262 176.152 176.300 0.191 0.000 1.064 183 D CA -0.203 53.938 54.000 0.236 0.000 0.829 183 D CB 1.714 42.647 40.800 0.222 0.000 1.129 183 D HN 0.533 nan 8.370 nan 0.000 0.506 184 S N 3.101 118.875 115.700 0.125 0.000 2.564 184 S HA 0.329 4.799 4.470 0.000 0.000 0.278 184 S C -2.147 172.463 174.600 0.016 0.000 1.333 184 S CA -0.997 57.228 58.200 0.042 0.000 1.048 184 S CB 0.639 63.881 63.200 0.070 0.000 0.900 184 S HN 0.373 nan 8.310 nan 0.000 0.505 185 P HA 0.170 nan 4.420 nan 0.000 0.271 185 P C -1.157 176.187 177.300 0.074 0.000 1.218 185 P CA -0.385 62.738 63.100 0.038 0.000 0.780 185 P CB 0.455 32.034 31.700 -0.201 0.000 0.901 186 K N 1.456 121.946 120.400 0.151 0.000 2.425 186 K HA 0.640 4.960 4.320 0.000 0.000 0.259 186 K C -0.353 176.371 176.600 0.206 0.000 0.978 186 K CA -0.689 55.684 56.287 0.143 0.000 0.883 186 K CB 2.163 34.744 32.500 0.135 0.000 1.110 186 K HN 0.466 nan 8.250 nan 0.000 0.436 187 A N 3.632 126.549 122.820 0.162 0.000 2.312 187 A HA 0.627 4.947 4.320 0.000 0.000 0.328 187 A C -0.582 177.159 177.584 0.263 0.000 1.158 187 A CA -0.546 51.596 52.037 0.176 0.000 0.821 187 A CB 0.628 19.659 19.000 0.052 0.000 1.170 187 A HN 0.934 nan 8.150 nan 0.000 0.490 188 H N -0.844 118.352 119.070 0.210 0.000 3.064 188 H HA 0.578 5.134 4.556 0.000 0.000 0.352 188 H C -2.128 173.410 175.328 0.351 0.000 1.260 188 H CA -0.800 55.384 56.048 0.227 0.000 1.160 188 H CB 0.545 30.413 29.762 0.177 0.000 1.879 188 H HN 0.408 nan 8.280 nan 0.000 0.544 189 V N 2.336 122.496 119.914 0.411 0.000 2.472 189 V HA 0.392 4.512 4.120 0.000 0.000 0.290 189 V C 0.620 177.028 176.094 0.523 0.000 1.037 189 V CA -0.277 62.297 62.300 0.458 0.000 0.908 189 V CB 1.396 33.555 31.823 0.561 0.000 0.985 189 V HN 0.966 nan 8.190 nan 0.000 0.454 190 T N 0.659 115.374 114.554 0.268 0.000 2.855 190 T HA 0.565 4.915 4.350 0.000 0.000 0.281 190 T C -0.667 173.618 174.700 -0.691 0.000 1.007 190 T CA -0.635 61.429 62.100 -0.061 0.000 1.009 190 T CB 1.205 70.089 68.868 0.026 0.000 0.983 190 T HN 0.714 nan 8.240 nan 0.000 0.455 191 H N 0.802 119.151 119.070 -1.202 0.000 2.489 191 H HA 0.484 5.040 4.556 0.000 0.000 0.322 191 H C -0.665 174.109 175.328 -0.923 0.000 1.091 191 H CA -0.365 54.950 56.048 -1.220 0.000 1.291 191 H CB 0.541 29.381 29.762 -1.537 0.000 1.436 191 H HN 0.784 nan 8.280 nan 0.000 0.480 192 H N 4.573 123.477 119.070 -0.277 0.000 2.679 192 H HA 0.264 4.820 4.556 0.000 0.000 0.360 192 H C -2.412 172.867 175.328 -0.083 0.000 1.105 192 H CA -2.204 53.764 56.048 -0.134 0.000 1.196 192 H CB 1.579 31.236 29.762 -0.175 0.000 1.636 192 H HN 0.590 nan 8.280 nan 0.000 0.531 193 P HA 0.192 nan 4.420 nan 0.000 0.272 193 P C -0.357 176.942 177.300 -0.001 0.000 1.230 193 P CA -0.296 62.831 63.100 0.044 0.000 0.788 193 P CB 1.139 32.858 31.700 0.032 0.000 0.949 194 R N 0.011 120.500 120.500 -0.018 0.000 2.870 194 R HA 0.429 4.769 4.340 0.000 0.000 0.262 194 R C -0.572 175.711 176.300 -0.027 0.000 1.112 194 R CA -0.883 55.195 56.100 -0.036 0.000 0.976 194 R CB 1.211 31.471 30.300 -0.067 0.000 1.261 194 R HN 0.395 nan 8.270 nan 0.000 0.453 195 S N 1.505 117.187 115.700 -0.030 0.000 2.702 195 S HA -0.084 4.386 4.470 0.000 0.000 0.314 195 S C -0.258 174.331 174.600 -0.019 0.000 1.244 195 S CA 0.272 58.458 58.200 -0.022 0.000 1.058 195 S CB 0.107 63.292 63.200 -0.023 0.000 0.783 195 S HN 0.390 nan 8.310 nan 0.000 0.503 196 K N 3.673 124.066 120.400 -0.011 0.000 2.569 196 K HA 0.206 4.526 4.320 0.000 0.000 0.280 196 K C 1.414 178.010 176.600 -0.007 0.000 0.984 196 K CA 1.652 57.935 56.287 -0.007 0.000 1.064 196 K CB -0.509 31.989 32.500 -0.003 0.000 0.866 196 K HN 0.887 nan 8.250 nan 0.000 0.492 197 G N 2.831 111.629 108.800 -0.003 0.000 2.358 197 G HA2 -0.245 3.716 3.960 0.000 0.000 0.224 197 G HA3 -0.245 3.716 3.960 0.000 0.000 0.224 197 G C -0.265 174.628 174.900 -0.011 0.000 1.073 197 G CA 0.191 45.290 45.100 -0.002 0.000 0.635 197 G HN 0.595 nan 8.290 nan 0.000 0.509 198 E N 0.101 120.285 120.200 -0.027 0.000 2.227 198 E HA 0.639 4.989 4.350 0.000 0.000 0.268 198 E C 0.073 176.633 176.600 -0.066 0.000 0.990 198 E CA -0.329 56.037 56.400 -0.057 0.000 0.856 198 E CB 2.732 32.390 29.700 -0.069 0.000 1.159 198 E HN 0.950 nan 8.360 nan 0.000 0.401 199 V N -1.790 118.048 119.914 -0.125 0.000 3.160 199 V HA 0.632 4.752 4.120 0.000 0.000 0.310 199 V C -0.604 175.318 176.094 -0.288 0.000 1.181 199 V CA -0.795 61.403 62.300 -0.169 0.000 1.047 199 V CB 2.046 33.779 31.823 -0.150 0.000 1.068 199 V HN 0.591 nan 8.190 nan 0.000 0.441 200 T N 3.162 117.528 114.554 -0.313 0.000 2.772 200 T HA 0.653 5.003 4.350 0.000 0.000 0.288 200 T C -0.434 173.988 174.700 -0.462 0.000 0.994 200 T CA -0.129 61.776 62.100 -0.325 0.000 0.951 200 T CB 0.662 69.424 68.868 -0.177 0.000 0.933 200 T HN 0.616 nan 8.240 nan 0.000 0.447 201 L N 3.884 124.770 121.223 -0.561 0.000 2.264 201 L HA 0.602 4.942 4.340 0.000 0.000 0.289 201 L C 0.429 177.148 176.870 -0.251 0.000 1.044 201 L CA -0.690 53.834 54.840 -0.527 0.000 0.807 201 L CB 0.959 42.599 42.059 -0.698 0.000 1.192 201 L HN 0.419 nan 8.230 nan 0.000 0.425 202 R N 3.199 123.701 120.500 0.003 0.000 2.409 202 R HA 0.387 4.727 4.340 0.000 0.000 0.313 202 R C -1.216 175.236 176.300 0.253 0.000 0.953 202 R CA -0.398 55.760 56.100 0.095 0.000 0.849 202 R CB 1.364 31.594 30.300 -0.116 0.000 1.171 202 R HN 0.699 nan 8.270 nan 0.000 0.458 203 c N 6.710 125.534 118.600 0.373 0.000 2.325 203 c HA 0.537 5.107 4.570 0.000 0.000 0.347 203 c C -0.895 173.221 174.090 0.045 0.000 1.263 203 c CA -0.555 55.895 56.329 0.202 0.000 1.806 203 c CB -0.769 41.691 42.510 -0.082 0.000 2.405 203 c HN 0.889 nan 8.230 nan 0.000 0.537 204 W N 4.413 125.675 121.300 -0.063 0.000 2.520 204 W HA 0.614 5.274 4.660 0.000 0.000 0.323 204 W C 0.013 176.546 176.519 0.024 0.000 1.062 204 W CA -0.379 56.958 57.345 -0.015 0.000 1.215 204 W CB 1.374 30.676 29.460 -0.263 0.000 1.340 204 W HN 0.912 nan 8.180 nan 0.000 0.516 205 A N 4.373 127.416 122.820 0.371 0.000 2.331 205 A HA 0.930 5.250 4.320 0.000 0.000 0.320 205 A C -1.308 176.634 177.584 0.595 0.000 1.138 205 A CA -0.564 51.680 52.037 0.345 0.000 0.790 205 A CB 0.663 19.716 19.000 0.087 0.000 1.206 205 A HN 0.700 nan 8.150 nan 0.000 0.470 206 L N 0.966 122.498 121.223 0.515 0.000 2.359 206 L HA 0.754 5.094 4.340 0.000 0.000 0.256 206 L C 1.192 178.260 176.870 0.329 0.000 1.026 206 L CA -0.277 54.806 54.840 0.406 0.000 0.828 206 L CB 2.051 44.296 42.059 0.310 0.000 1.406 206 L HN 1.264 nan 8.230 nan 0.000 0.413 207 G N 0.913 109.794 108.800 0.135 0.000 2.155 207 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 207 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 207 G C -0.186 174.791 174.900 0.129 0.000 0.983 207 G CA 0.682 45.838 45.100 0.094 0.000 0.676 207 G HN 0.564 nan 8.290 nan 0.000 0.528 208 F N -1.095 118.917 119.950 0.103 0.000 2.399 208 F HA 0.844 5.371 4.527 0.000 0.000 0.328 208 F C -0.202 175.773 175.800 0.292 0.000 1.084 208 F CA -2.397 55.626 58.000 0.039 0.000 1.053 208 F CB 1.103 39.931 39.000 -0.286 0.000 1.209 208 F HN 0.151 nan 8.300 nan 0.000 0.502 209 Y N 2.759 123.260 120.300 0.334 0.000 2.479 209 Y HA 0.547 5.098 4.550 0.000 0.000 0.338 209 Y C -2.958 173.197 175.900 0.425 0.000 1.055 209 Y CA -2.659 55.664 58.100 0.371 0.000 1.023 209 Y CB 2.416 41.032 38.460 0.260 0.000 1.287 209 Y HN 0.451 nan 8.280 nan 0.000 0.447 210 P HA 0.213 nan 4.420 nan 0.000 0.274 210 P C -0.077 177.105 177.300 -0.196 0.000 1.260 210 P CA 0.515 63.105 63.100 -0.849 0.000 0.793 210 P CB 0.747 32.032 31.700 -0.693 0.000 1.048 211 A N -0.295 122.179 122.820 -0.575 0.000 2.024 211 A HA -0.143 4.177 4.320 0.000 0.000 0.220 211 A C 0.269 177.819 177.584 -0.056 0.000 1.164 211 A CA 1.373 53.036 52.037 -0.622 0.000 0.643 211 A CB -1.617 16.644 19.000 -1.232 0.000 0.806 211 A HN 0.586 nan 8.150 nan 0.000 0.451 212 D N -0.904 119.429 120.400 -0.111 0.000 2.417 212 D HA 0.512 5.152 4.640 0.000 0.000 0.250 212 D C -0.354 175.926 176.300 -0.034 0.000 1.166 212 D CA 0.766 54.709 54.000 -0.095 0.000 0.881 212 D CB 0.935 41.637 40.800 -0.164 0.000 1.164 212 D HN 0.365 nan 8.370 nan 0.000 0.467 213 I N 0.692 121.233 120.570 -0.047 0.000 2.842 213 I HA 0.251 4.421 4.170 0.000 0.000 0.296 213 I C -1.461 174.616 176.117 -0.066 0.000 1.538 213 I CA -0.308 60.945 61.300 -0.078 0.000 0.994 213 I CB 2.085 39.885 38.000 -0.334 0.000 1.372 213 I HN 0.264 nan 8.210 nan 0.000 0.478 214 T N 6.164 120.704 114.554 -0.023 0.000 2.886 214 T HA 0.660 5.011 4.350 0.000 0.000 0.292 214 T C -1.235 173.497 174.700 0.052 0.000 1.012 214 T CA -0.474 61.632 62.100 0.010 0.000 0.982 214 T CB 1.720 70.587 68.868 -0.002 0.000 1.018 214 T HN 0.198 nan 8.240 nan 0.000 0.451 215 L N 3.327 124.552 121.223 0.002 0.000 2.341 215 L HA 0.764 5.104 4.340 0.000 0.000 0.278 215 L C 0.429 177.292 176.870 -0.011 0.000 1.005 215 L CA -0.334 54.484 54.840 -0.035 0.000 0.818 215 L CB 1.847 43.857 42.059 -0.081 0.000 1.259 215 L HN 0.941 nan 8.230 nan 0.000 0.418 216 T N -1.624 112.907 114.554 -0.038 0.000 2.900 216 T HA 0.642 4.992 4.350 0.000 0.000 0.295 216 T C -1.154 173.484 174.700 -0.102 0.000 1.044 216 T CA -0.686 61.422 62.100 0.014 0.000 0.995 216 T CB 1.000 69.940 68.868 0.119 0.000 1.072 216 T HN 0.340 nan 8.240 nan 0.000 0.473 217 W N 1.099 122.458 121.300 0.099 0.000 2.606 217 W HA 0.621 5.281 4.660 0.000 0.000 0.332 217 W C 0.151 176.746 176.519 0.127 0.000 1.052 217 W CA -0.606 56.811 57.345 0.120 0.000 1.223 217 W CB 2.021 31.554 29.460 0.122 0.000 1.383 217 W HN 0.652 nan 8.180 nan 0.000 0.524 218 Q N 2.495 122.557 119.800 0.437 0.000 2.375 218 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 218 Q C -1.694 174.416 176.000 0.182 0.000 1.074 218 Q CA -1.342 54.613 55.803 0.254 0.000 0.808 218 Q CB 2.929 31.758 28.738 0.152 0.000 1.327 218 Q HN 0.390 nan 8.270 nan 0.000 0.441 219 L N 3.255 124.504 121.223 0.044 0.000 2.446 219 L HA 0.457 4.798 4.340 0.000 0.000 0.268 219 L C -0.742 176.076 176.870 -0.087 0.000 0.975 219 L CA 0.189 54.926 54.840 -0.171 0.000 0.848 219 L CB 1.133 42.965 42.059 -0.378 0.000 1.225 219 L HN 0.734 nan 8.230 nan 0.000 0.410 220 N N 2.632 121.284 118.700 -0.080 0.000 2.962 220 N HA -0.126 4.614 4.740 0.000 0.000 0.206 220 N C 0.064 175.567 175.510 -0.012 0.000 0.907 220 N CA 1.267 54.290 53.050 -0.045 0.000 1.029 220 N CB -1.095 37.365 38.487 -0.046 0.000 1.009 220 N HN 0.944 nan 8.380 nan 0.000 0.587 221 G N 0.120 108.923 108.800 0.004 0.000 2.334 221 G HA2 0.492 4.452 3.960 0.000 0.000 0.290 221 G HA3 0.492 4.452 3.960 0.000 0.000 0.290 221 G C -1.123 173.797 174.900 0.033 0.000 1.310 221 G CA -0.181 44.931 45.100 0.019 0.000 1.308 221 G HN 0.132 nan 8.290 nan 0.000 0.612 222 E N 1.006 121.228 120.200 0.037 0.000 4.670 222 E HA -0.124 4.226 4.350 0.000 0.000 0.176 222 E C -0.163 176.479 176.600 0.070 0.000 1.332 222 E CA 0.561 56.986 56.400 0.041 0.000 1.078 222 E CB -0.558 29.158 29.700 0.027 0.000 1.040 222 E HN 0.850 nan 8.360 nan 0.000 0.376 223 E N 2.035 122.278 120.200 0.072 0.000 2.316 223 E HA 0.153 4.503 4.350 0.000 0.000 0.275 223 E C 0.354 177.018 176.600 0.105 0.000 1.029 223 E CA -0.517 55.942 56.400 0.100 0.000 0.871 223 E CB 0.652 30.397 29.700 0.074 0.000 1.022 223 E HN 0.091 nan 8.360 nan 0.000 0.418 224 L N 4.194 125.509 121.223 0.154 0.000 2.719 224 L HA 0.096 4.436 4.340 0.000 0.000 0.236 224 L C 1.165 178.109 176.870 0.124 0.000 1.285 224 L CA 0.495 55.421 54.840 0.142 0.000 1.222 224 L CB -0.422 41.750 42.059 0.187 0.000 1.493 224 L HN 0.555 nan 8.230 nan 0.000 0.415 225 T N -1.504 113.103 114.554 0.087 0.000 2.788 225 T HA -0.160 4.190 4.350 0.000 0.000 0.268 225 T C 1.793 176.524 174.700 0.051 0.000 1.044 225 T CA 1.024 63.163 62.100 0.065 0.000 1.139 225 T CB 0.111 69.002 68.868 0.038 0.000 0.867 225 T HN 0.411 nan 8.240 nan 0.000 0.454 226 Q N 1.791 121.617 119.800 0.044 0.000 1.978 226 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 226 Q C 2.035 178.051 176.000 0.027 0.000 1.013 226 Q CA 1.988 57.810 55.803 0.031 0.000 0.869 226 Q CB -0.589 28.167 28.738 0.030 0.000 0.953 226 Q HN 0.763 nan 8.270 nan 0.000 0.415 227 D N -0.928 119.489 120.400 0.029 0.000 2.349 227 D HA 0.025 4.666 4.640 0.000 0.000 0.214 227 D C 0.992 177.302 176.300 0.017 0.000 1.063 227 D CA -0.159 53.850 54.000 0.015 0.000 0.847 227 D CB -0.174 40.627 40.800 0.001 0.000 0.933 227 D HN 0.215 nan 8.370 nan 0.000 0.513 228 M N 1.445 121.072 119.600 0.045 0.000 2.248 228 M HA 0.066 4.546 4.480 0.000 0.000 0.345 228 M C -0.350 175.995 176.300 0.074 0.000 1.243 228 M CA 0.337 55.683 55.300 0.078 0.000 1.090 228 M CB 0.944 33.628 32.600 0.140 0.000 1.683 228 M HN -0.206 nan 8.290 nan 0.000 0.450 229 E N 3.974 124.242 120.200 0.114 0.000 2.191 229 E HA 0.647 4.998 4.350 0.000 0.000 0.274 229 E C -1.495 175.174 176.600 0.115 0.000 0.948 229 E CA -0.872 55.605 56.400 0.128 0.000 0.802 229 E CB 1.288 31.113 29.700 0.208 0.000 1.137 229 E HN 0.591 nan 8.360 nan 0.000 0.397 230 L N 1.009 122.138 121.223 -0.155 0.000 2.502 230 L HA 0.756 5.096 4.340 0.000 0.000 0.253 230 L C -1.130 175.235 176.870 -0.842 0.000 1.070 230 L CA -1.196 53.320 54.840 -0.541 0.000 0.871 230 L CB 0.608 42.500 42.059 -0.278 0.000 1.487 230 L HN 0.254 nan 8.230 nan 0.000 0.408 231 V N -2.713 116.577 119.914 -1.041 0.000 2.914 231 V HA 0.707 4.828 4.120 0.000 0.000 0.314 231 V C -0.267 175.594 176.094 -0.389 0.000 1.084 231 V CA -0.683 61.193 62.300 -0.707 0.000 0.963 231 V CB 1.611 32.924 31.823 -0.849 0.000 1.025 231 V HN 0.829 nan 8.190 nan 0.000 0.432 232 E N 1.405 121.474 120.200 -0.218 0.000 2.413 232 E HA 0.167 4.518 4.350 0.000 0.000 0.263 232 E C 0.261 176.829 176.600 -0.053 0.000 1.015 232 E CA 0.135 56.470 56.400 -0.108 0.000 0.916 232 E CB 0.658 30.324 29.700 -0.057 0.000 0.947 232 E HN 0.845 nan 8.360 nan 0.000 0.440 233 T N 3.920 118.482 114.554 0.013 0.000 2.908 233 T HA 0.134 4.485 4.350 0.000 0.000 0.301 233 T C 0.467 175.283 174.700 0.192 0.000 1.019 233 T CA 0.198 62.375 62.100 0.130 0.000 1.152 233 T CB 0.064 69.012 68.868 0.135 0.000 0.966 233 T HN 0.322 nan 8.240 nan 0.000 0.540 234 R N 2.960 123.620 120.500 0.265 0.000 2.744 234 R HA 0.609 4.949 4.340 0.000 0.000 0.279 234 R C -3.188 173.212 176.300 0.166 0.000 0.977 234 R CA -2.488 53.743 56.100 0.218 0.000 0.906 234 R CB 0.903 31.275 30.300 0.120 0.000 1.197 234 R HN 0.257 nan 8.270 nan 0.000 0.463 235 P HA 0.069 nan 4.420 nan 0.000 0.282 235 P C -0.033 177.115 177.300 -0.253 0.000 1.262 235 P CA -0.252 62.558 63.100 -0.483 0.000 0.773 235 P CB 1.630 33.091 31.700 -0.399 0.000 0.879 236 A N 3.746 126.395 122.820 -0.285 0.000 2.019 236 A HA 0.122 4.442 4.320 0.000 0.000 0.219 236 A C 1.746 179.254 177.584 -0.126 0.000 1.164 236 A CA 1.850 53.803 52.037 -0.141 0.000 0.644 236 A CB -1.406 17.521 19.000 -0.122 0.000 0.805 236 A HN 0.704 nan 8.150 nan 0.000 0.449 237 G N -0.547 108.143 108.800 -0.183 0.000 2.218 237 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 237 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 237 G C 0.355 175.187 174.900 -0.114 0.000 0.994 237 G CA 0.847 45.871 45.100 -0.127 0.000 0.637 237 G HN 0.842 nan 8.290 nan 0.000 0.505 238 D N -0.037 120.286 120.400 -0.127 0.000 2.368 238 D HA 0.445 5.085 4.640 0.000 0.000 0.218 238 D C 1.710 177.943 176.300 -0.112 0.000 1.112 238 D CA 0.583 54.526 54.000 -0.096 0.000 0.834 238 D CB -0.219 40.538 40.800 -0.071 0.000 0.953 238 D HN 1.577 nan 8.370 nan 0.000 0.505 239 G N -0.173 108.529 108.800 -0.163 0.000 2.195 239 G HA2 -0.232 3.729 3.960 0.000 0.000 0.224 239 G HA3 -0.232 3.729 3.960 0.000 0.000 0.224 239 G C 0.471 175.288 174.900 -0.139 0.000 0.990 239 G CA 0.352 45.360 45.100 -0.153 0.000 0.639 239 G HN 0.827 nan 8.290 nan 0.000 0.514 240 T N -1.704 112.724 114.554 -0.210 0.000 2.938 240 T HA 0.828 5.179 4.350 0.000 0.000 0.285 240 T C -0.394 174.002 174.700 -0.507 0.000 1.028 240 T CA -0.887 61.123 62.100 -0.150 0.000 1.005 240 T CB 2.390 71.220 68.868 -0.064 0.000 1.157 240 T HN 0.418 nan 8.240 nan 0.000 0.550 241 F N -0.093 119.585 119.950 -0.454 0.000 2.593 241 F HA 0.596 5.123 4.527 0.000 0.000 0.320 241 F C 0.310 175.636 175.800 -0.790 0.000 1.060 241 F CA -0.900 56.733 58.000 -0.612 0.000 0.940 241 F CB 2.514 41.113 39.000 -0.668 0.000 1.268 241 F HN 0.588 nan 8.300 nan 0.000 0.475 242 Q N 1.432 121.181 119.800 -0.085 0.000 2.387 242 Q HA 0.668 5.008 4.340 0.000 0.000 0.273 242 Q C -1.293 174.935 176.000 0.380 0.000 1.089 242 Q CA -1.270 54.658 55.803 0.209 0.000 0.824 242 Q CB 3.585 32.489 28.738 0.276 0.000 1.367 242 Q HN 0.506 nan 8.270 nan 0.000 0.443 243 K N 1.394 122.074 120.400 0.468 0.000 2.568 243 K HA 0.477 4.797 4.320 0.000 0.000 0.273 243 K C -2.001 174.679 176.600 0.133 0.000 0.951 243 K CA -0.627 55.786 56.287 0.209 0.000 0.854 243 K CB 1.944 34.581 32.500 0.229 0.000 1.424 243 K HN 0.785 nan 8.250 nan 0.000 0.427 244 W N 0.875 122.070 121.300 -0.174 0.000 3.083 244 W HA 0.817 5.477 4.660 0.000 0.000 0.333 244 W C -1.918 174.474 176.519 -0.212 0.000 1.217 244 W CA -1.040 56.083 57.345 -0.370 0.000 1.170 244 W CB 1.296 30.136 29.460 -1.034 0.000 1.437 244 W HN 0.686 nan 8.180 nan 0.000 0.557 245 A N 2.005 125.027 122.820 0.338 0.000 2.435 245 A HA 0.807 5.127 4.320 0.000 0.000 0.304 245 A C -0.778 177.215 177.584 0.682 0.000 1.064 245 A CA -0.395 51.892 52.037 0.416 0.000 0.727 245 A CB 1.774 20.903 19.000 0.215 0.000 1.284 245 A HN 1.050 nan 8.150 nan 0.000 0.415 246 S N -0.073 115.971 115.700 0.575 0.000 2.618 246 S HA 0.869 5.339 4.470 0.000 0.000 0.277 246 S C -1.327 173.236 174.600 -0.062 0.000 1.138 246 S CA -0.667 57.676 58.200 0.239 0.000 0.844 246 S CB 1.604 64.833 63.200 0.048 0.000 1.127 246 S HN 1.875 nan 8.310 nan 0.000 0.474 247 V N 1.165 120.829 119.914 -0.417 0.000 3.048 247 V HA 0.618 4.738 4.120 0.000 0.000 0.303 247 V C -0.949 174.857 176.094 -0.480 0.000 1.214 247 V CA -0.449 61.572 62.300 -0.465 0.000 0.984 247 V CB 2.302 33.718 31.823 -0.680 0.000 1.054 247 V HN 1.397 nan 8.190 nan 0.000 0.430 248 V N 3.961 123.670 119.914 -0.340 0.000 2.498 248 V HA 0.863 4.983 4.120 0.000 0.000 0.279 248 V C -0.559 175.305 176.094 -0.384 0.000 1.048 248 V CA -0.153 61.963 62.300 -0.307 0.000 0.967 248 V CB 1.211 32.926 31.823 -0.180 0.000 0.988 248 V HN 0.593 nan 8.190 nan 0.000 0.473 249 V N 5.779 125.454 119.914 -0.398 0.000 2.668 249 V HA 0.452 4.572 4.120 0.000 0.000 0.304 249 V C -2.511 173.457 176.094 -0.211 0.000 1.071 249 V CA -1.790 60.239 62.300 -0.451 0.000 0.894 249 V CB 2.426 33.787 31.823 -0.770 0.000 1.008 249 V HN 0.814 nan 8.190 nan 0.000 0.425 250 P HA 0.064 nan 4.420 nan 0.000 0.264 250 P C -0.037 177.270 177.300 0.012 0.000 1.183 250 P CA 0.159 63.252 63.100 -0.013 0.000 0.763 250 P CB 0.477 32.201 31.700 0.040 0.000 0.807 251 L N 2.718 123.955 121.223 0.023 0.000 2.483 251 L HA 0.121 4.461 4.340 0.000 0.000 0.276 251 L C 1.698 178.612 176.870 0.074 0.000 1.213 251 L CA 1.447 56.321 54.840 0.057 0.000 0.843 251 L CB -0.299 41.788 42.059 0.046 0.000 1.107 251 L HN 0.802 nan 8.230 nan 0.000 0.487 252 G N 2.740 111.601 108.800 0.101 0.000 2.900 252 G HA2 -0.352 3.608 3.960 0.000 0.000 0.223 252 G HA3 -0.352 3.608 3.960 0.000 0.000 0.223 252 G C 0.715 175.691 174.900 0.125 0.000 1.293 252 G CA 0.356 45.516 45.100 0.101 0.000 0.792 252 G HN 0.599 nan 8.290 nan 0.000 0.527 253 K N 2.121 122.597 120.400 0.127 0.000 3.226 253 K HA 0.245 4.565 4.320 0.000 0.000 0.268 253 K C 1.434 178.181 176.600 0.244 0.000 1.217 253 K CA 0.484 56.867 56.287 0.160 0.000 1.242 253 K CB 0.129 32.718 32.500 0.148 0.000 1.389 253 K HN 0.679 nan 8.250 nan 0.000 0.406 254 E N -0.106 120.238 120.200 0.239 0.000 2.400 254 E HA -0.091 4.259 4.350 0.000 0.000 0.195 254 E C 0.988 177.793 176.600 0.341 0.000 1.012 254 E CA 0.312 56.882 56.400 0.283 0.000 0.875 254 E CB 0.187 30.046 29.700 0.266 0.000 0.859 254 E HN 0.280 nan 8.360 nan 0.000 0.498 255 Q N 0.827 120.787 119.800 0.266 0.000 2.515 255 Q HA 0.042 4.382 4.340 0.000 0.000 0.212 255 Q C 0.818 176.925 176.000 0.178 0.000 0.970 255 Q CA 0.375 56.308 55.803 0.216 0.000 0.941 255 Q CB -0.063 28.761 28.738 0.144 0.000 0.998 255 Q HN 0.249 nan 8.270 nan 0.000 0.518 256 N N -0.470 118.334 118.700 0.173 0.000 2.463 256 N HA -0.035 4.705 4.740 0.000 0.000 0.181 256 N C -0.496 174.945 175.510 -0.114 0.000 1.078 256 N CA 0.450 53.497 53.050 -0.006 0.000 0.902 256 N CB 0.210 38.621 38.487 -0.127 0.000 0.970 256 N HN 0.235 nan 8.380 nan 0.000 0.451 257 Y N -0.254 120.140 120.300 0.156 0.000 2.360 257 Y HA 0.391 4.941 4.550 0.000 0.000 0.337 257 Y C 0.311 176.461 175.900 0.417 0.000 1.039 257 Y CA -1.028 57.219 58.100 0.246 0.000 1.109 257 Y CB 1.523 40.052 38.460 0.115 0.000 1.201 257 Y HN -0.206 nan 8.280 nan 0.000 0.458 258 T N -0.578 114.300 114.554 0.540 0.000 2.848 258 T HA 0.391 4.741 4.350 0.000 0.000 0.285 258 T C -0.833 173.913 174.700 0.077 0.000 0.995 258 T CA -0.808 61.481 62.100 0.315 0.000 0.970 258 T CB 0.949 69.901 68.868 0.139 0.000 0.976 258 T HN 0.773 nan 8.240 nan 0.000 0.441 259 c N 3.867 122.228 118.600 -0.398 0.000 2.369 259 c HA 0.707 5.277 4.570 0.000 0.000 0.358 259 c C 0.260 174.104 174.090 -0.409 0.000 1.274 259 c CA -0.512 55.297 56.329 -0.866 0.000 1.935 259 c CB -0.442 41.274 42.510 -1.322 0.000 2.431 259 c HN 0.995 nan 8.230 nan 0.000 0.545 260 R N 3.667 123.962 120.500 -0.340 0.000 2.637 260 R HA 0.745 5.085 4.340 0.000 0.000 0.291 260 R C -1.434 174.668 176.300 -0.330 0.000 0.963 260 R CA -0.546 55.369 56.100 -0.308 0.000 0.901 260 R CB 2.104 32.268 30.300 -0.226 0.000 1.160 260 R HN 0.634 nan 8.270 nan 0.000 0.457 261 V N 4.097 123.739 119.914 -0.452 0.000 2.444 261 V HA 0.370 4.490 4.120 0.000 0.000 0.294 261 V C -1.304 174.526 176.094 -0.441 0.000 1.022 261 V CA -0.849 61.257 62.300 -0.323 0.000 0.850 261 V CB 1.276 32.963 31.823 -0.228 0.000 0.992 261 V HN 0.634 nan 8.190 nan 0.000 0.426 262 Y N 3.744 123.989 120.300 -0.092 0.000 2.334 262 Y HA 0.650 5.200 4.550 0.000 0.000 0.336 262 Y C 0.146 176.022 175.900 -0.040 0.000 0.960 262 Y CA -0.421 57.642 58.100 -0.062 0.000 1.164 262 Y CB 1.178 39.596 38.460 -0.070 0.000 1.155 262 Y HN 0.649 nan 8.280 nan 0.000 0.478 263 H N 2.959 122.019 119.070 -0.016 0.000 2.974 263 H HA 0.134 4.690 4.556 0.000 0.000 0.366 263 H C 0.419 175.737 175.328 -0.018 0.000 1.155 263 H CA -0.454 55.558 56.048 -0.060 0.000 1.186 263 H CB 2.122 31.811 29.762 -0.122 0.000 1.799 263 H HN 0.929 nan 8.280 nan 0.000 0.541 264 E N 2.066 122.011 120.200 -0.425 0.000 2.267 264 E HA -0.102 4.248 4.350 0.000 0.000 0.197 264 E C 1.266 177.849 176.600 -0.029 0.000 0.998 264 E CA 1.263 57.533 56.400 -0.217 0.000 0.830 264 E CB -0.071 29.465 29.700 -0.274 0.000 0.751 264 E HN 0.684 nan 8.360 nan 0.000 0.491 265 G N 0.929 109.837 108.800 0.179 0.000 2.511 265 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 265 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 265 G C 0.574 175.572 174.900 0.165 0.000 1.133 265 G CA -0.173 45.080 45.100 0.255 0.000 0.792 265 G HN 0.053 nan 8.290 nan 0.000 0.539 266 L N 1.623 122.936 121.223 0.150 0.000 2.426 266 L HA 0.252 4.592 4.340 0.000 0.000 0.271 266 L C -0.450 176.448 176.870 0.045 0.000 1.169 266 L CA -2.085 52.800 54.840 0.074 0.000 0.836 266 L CB 1.205 43.291 42.059 0.044 0.000 1.112 266 L HN -0.015 nan 8.230 nan 0.000 0.465 267 P HA -0.084 nan 4.420 nan 0.000 0.219 267 P C -0.370 176.938 177.300 0.014 0.000 1.150 267 P CA 0.888 64.001 63.100 0.022 0.000 0.814 267 P CB 0.439 32.150 31.700 0.017 0.000 0.787 268 E N -1.563 118.639 120.200 0.003 0.000 2.423 268 E HA 0.474 4.824 4.350 0.000 0.000 0.280 268 E C -3.223 173.346 176.600 -0.052 0.000 1.030 268 E CA -2.641 53.754 56.400 -0.008 0.000 0.812 268 E CB 0.451 30.147 29.700 -0.007 0.000 1.313 268 E HN -0.266 nan 8.360 nan 0.000 0.456 269 P HA -0.008 nan 4.420 nan 0.000 0.264 269 P C -0.612 176.537 177.300 -0.250 0.000 1.179 269 P CA 0.244 63.164 63.100 -0.300 0.000 0.763 269 P CB 0.344 31.741 31.700 -0.506 0.000 0.806 270 L N 2.623 123.682 121.223 -0.273 0.000 2.331 270 L HA 0.281 4.621 4.340 0.000 0.000 0.278 270 L C 0.614 177.356 176.870 -0.213 0.000 1.106 270 L CA 0.144 54.872 54.840 -0.186 0.000 0.824 270 L CB 0.512 42.488 42.059 -0.139 0.000 1.142 270 L HN 0.312 nan 8.230 nan 0.000 0.443 271 T N 4.981 119.454 114.554 -0.134 0.000 2.807 271 T HA 0.738 5.089 4.350 0.000 0.000 0.279 271 T C -0.618 174.047 174.700 -0.060 0.000 0.993 271 T CA -0.491 61.545 62.100 -0.108 0.000 0.970 271 T CB 1.527 70.353 68.868 -0.069 0.000 0.950 271 T HN 0.300 nan 8.240 nan 0.000 0.441 272 L N 0.657 121.847 121.223 -0.056 0.000 2.720 272 L HA 0.845 5.186 4.340 0.000 0.000 0.261 272 L C -0.660 176.249 176.870 0.066 0.000 1.046 272 L CA -1.339 53.506 54.840 0.009 0.000 0.886 272 L CB 1.162 43.234 42.059 0.021 0.000 1.493 272 L HN 0.786 nan 8.230 nan 0.000 0.407 273 R N -0.951 119.645 120.500 0.160 0.000 2.844 273 R HA 0.391 4.731 4.340 0.000 0.000 0.264 273 R C -1.375 175.145 176.300 0.367 0.000 1.077 273 R CA -0.822 55.469 56.100 0.318 0.000 0.953 273 R CB 1.171 31.665 30.300 0.323 0.000 1.272 273 R HN 0.850 nan 8.270 nan 0.000 0.447 274 W N 2.969 124.413 121.300 0.239 0.000 2.308 274 W HA 0.069 4.729 4.660 0.000 0.000 0.324 274 W C -0.877 175.730 176.519 0.147 0.000 1.387 274 W CA 0.299 57.762 57.345 0.196 0.000 1.250 274 W CB 0.744 30.326 29.460 0.203 0.000 1.257 274 W HN 0.649 nan 8.180 nan 0.000 0.554 275 E N 6.554 126.386 120.200 -0.612 0.000 2.186 275 E HA 0.346 4.696 4.350 0.000 0.000 0.255 275 E C -2.366 173.546 176.600 -1.146 0.000 0.881 275 E CA -1.837 54.152 56.400 -0.686 0.000 0.752 275 E CB 0.920 30.440 29.700 -0.299 0.000 1.176 275 E HN 0.190 nan 8.360 nan 0.000 0.421 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.706 63.100 -0.657 0.000 0.800 276 P CB 0.000 31.541 31.700 -0.266 0.000 0.726