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 1p1q_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTTDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.524 175.510 0.024 0.000 1.280 3 N CA 0.000 53.066 53.050 0.027 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 K N 0.096 120.504 120.400 0.014 0.000 2.139 4 K HA 0.926 5.246 4.320 0.000 0.000 0.243 4 K C 0.545 177.156 176.600 0.019 0.000 0.983 4 K CA -0.189 56.104 56.287 0.009 0.000 0.890 4 K CB 0.845 nan 32.500 nan 0.000 1.090 4 K HN 0.835 nan 8.250 nan 0.000 0.445 5 T N 1.990 116.557 114.554 0.022 0.000 2.799 5 T HA 0.264 4.614 4.350 0.000 0.000 0.296 5 T C 0.191 174.902 174.700 0.019 0.000 0.947 5 T CA -0.280 61.846 62.100 0.043 0.000 1.141 5 T CB 0.287 69.172 68.868 0.028 0.000 0.891 5 T HN 0.386 nan 8.240 nan 0.000 0.533 6 V N 5.213 125.141 119.914 0.022 0.000 2.521 6 V HA 0.083 4.203 4.120 0.000 0.000 0.286 6 V C 0.532 176.630 176.094 0.007 0.000 1.034 6 V CA -0.414 61.836 62.300 -0.083 0.000 1.045 6 V CB 1.007 32.606 31.823 -0.373 0.000 0.974 6 V HN 0.629 nan 8.190 nan 0.000 0.480 7 V N 6.750 126.646 119.914 -0.030 0.000 2.368 7 V HA 0.193 4.313 4.120 0.000 0.000 0.266 7 V C 0.156 176.243 176.094 -0.012 0.000 1.045 7 V CA -0.262 62.038 62.300 -0.000 0.000 0.899 7 V CB 1.294 33.108 31.823 -0.014 0.000 1.006 7 V HN 0.626 nan 8.190 nan 0.000 0.470 8 V N 4.410 124.345 119.914 0.035 0.000 2.432 8 V HA 0.327 4.447 4.120 0.000 0.000 0.275 8 V C 0.540 176.621 176.094 -0.022 0.000 1.043 8 V CA -0.156 62.149 62.300 0.008 0.000 0.925 8 V CB 1.636 33.494 31.823 0.059 0.000 0.985 8 V HN 0.872 nan 8.190 nan 0.000 0.466 9 T N 3.878 118.402 114.554 -0.050 0.000 2.795 9 T HA 0.583 4.933 4.350 0.000 0.000 0.282 9 T C -0.254 174.393 174.700 -0.088 0.000 0.980 9 T CA 0.000 62.060 62.100 -0.067 0.000 1.012 9 T CB 1.187 70.016 68.868 -0.064 0.000 0.936 9 T HN 0.931 nan 8.240 nan 0.000 0.457 10 T N 3.776 118.258 114.554 -0.120 0.000 2.778 10 T HA 0.713 5.063 4.350 0.000 0.000 0.293 10 T C -1.594 172.997 174.700 -0.182 0.000 1.144 10 T CA -0.704 61.309 62.100 -0.145 0.000 1.010 10 T CB 1.240 70.017 68.868 -0.151 0.000 1.325 10 T HN 0.673 nan 8.240 nan 0.000 0.515 11 I N 1.623 122.072 120.570 -0.201 0.000 2.647 11 I HA 0.506 4.676 4.170 0.000 0.000 0.295 11 I C -0.951 175.074 176.117 -0.154 0.000 1.078 11 I CA -1.245 59.921 61.300 -0.222 0.000 1.048 11 I CB 1.633 39.395 38.000 -0.397 0.000 1.239 11 I HN 0.573 nan 8.210 nan 0.000 0.421 12 L N 6.235 127.393 121.223 -0.109 0.000 2.536 12 L HA 0.192 4.532 4.340 0.000 0.000 0.282 12 L C -0.616 176.246 176.870 -0.013 0.000 1.147 12 L CA 0.475 55.288 54.840 -0.045 0.000 0.936 12 L CB -0.329 41.729 42.059 -0.000 0.000 1.279 12 L HN 0.521 nan 8.230 nan 0.000 0.461 13 E N 1.984 122.186 120.200 0.003 0.000 2.281 13 E HA 0.266 4.616 4.350 0.000 0.000 0.266 13 E C -1.039 175.582 176.600 0.035 0.000 0.893 13 E CA -0.352 56.083 56.400 0.059 0.000 0.798 13 E CB 1.497 31.257 29.700 0.101 0.000 1.245 13 E HN 0.319 nan 8.360 nan 0.000 0.410 14 S N 5.588 121.267 115.700 -0.036 0.000 2.565 14 S HA 0.283 4.753 4.470 0.000 0.000 0.276 14 S C -1.870 172.351 174.600 -0.632 0.000 1.326 14 S CA -0.897 57.160 58.200 -0.238 0.000 1.045 14 S CB 1.019 64.164 63.200 -0.092 0.000 0.918 14 S HN 0.512 nan 8.310 nan 0.000 0.505 15 P HA 0.182 nan 4.420 nan 0.000 0.259 15 P C -0.037 176.812 177.300 -0.752 0.000 1.530 15 P CA -0.028 62.527 63.100 -0.909 0.000 1.022 15 P CB -0.026 31.005 31.700 -1.115 0.000 1.514 16 Y N 0.210 120.268 120.300 -0.404 0.000 2.153 16 Y HA -0.018 4.532 4.550 0.000 0.000 0.289 16 Y C 1.421 177.162 175.900 -0.265 0.000 1.127 16 Y CA 1.110 59.072 58.100 -0.230 0.000 1.131 16 Y CB -0.155 38.249 38.460 -0.092 0.000 0.995 16 Y HN -0.248 nan 8.280 nan 0.000 0.505 17 V N 1.294 121.171 119.914 -0.063 0.000 2.612 17 V HA 0.348 4.468 4.120 0.000 0.000 0.301 17 V C -0.679 175.381 176.094 -0.057 0.000 1.059 17 V CA -0.842 61.398 62.300 -0.100 0.000 0.886 17 V CB 1.635 33.384 31.823 -0.124 0.000 1.007 17 V HN 0.091 nan 8.190 nan 0.000 0.426 18 M N 4.694 124.284 119.600 -0.017 0.000 2.501 18 M HA 0.622 5.103 4.480 0.000 0.000 0.293 18 M C -0.762 175.624 176.300 0.143 0.000 1.192 18 M CA -0.846 54.480 55.300 0.043 0.000 0.886 18 M CB 2.462 35.050 32.600 -0.021 0.000 1.710 18 M HN 0.590 nan 8.290 nan 0.000 0.457 19 M N 2.848 122.525 119.600 0.128 0.000 2.146 19 M HA 0.286 4.766 4.480 0.000 0.000 0.352 19 M C -0.691 175.598 176.300 -0.018 0.000 1.343 19 M CA 0.236 55.571 55.300 0.058 0.000 1.115 19 M CB 0.167 32.802 32.600 0.057 0.000 1.657 19 M HN 0.397 nan 8.290 nan 0.000 0.471 20 K N 3.886 124.208 120.400 -0.131 0.000 2.448 20 K HA -0.013 4.307 4.320 0.000 0.000 0.278 20 K C -0.224 176.320 176.600 -0.093 0.000 1.009 20 K CA 0.069 56.207 56.287 -0.248 0.000 0.995 20 K CB 0.286 32.325 32.500 -0.769 0.000 0.917 20 K HN 0.600 nan 8.250 nan 0.000 0.481 21 K N 3.259 123.655 120.400 -0.008 0.000 2.530 21 K HA -0.182 4.138 4.320 0.000 0.000 0.280 21 K C -0.317 176.409 176.600 0.210 0.000 1.004 21 K CA 0.455 56.791 56.287 0.082 0.000 1.071 21 K CB 0.092 32.631 32.500 0.065 0.000 0.876 21 K HN 0.585 nan 8.250 nan 0.000 0.487 22 N N 2.736 121.523 118.700 0.145 0.000 2.747 22 N HA -0.200 4.540 4.740 0.000 0.000 0.249 22 N C -0.895 174.669 175.510 0.090 0.000 1.107 22 N CA 1.083 54.197 53.050 0.106 0.000 0.707 22 N CB -1.495 37.033 38.487 0.068 0.000 1.054 22 N HN 0.674 nan 8.380 nan 0.000 0.555 23 H N -0.738 118.306 119.070 -0.045 0.000 2.755 23 H HA 0.215 4.771 4.556 0.000 0.000 0.273 23 H C 1.211 176.480 175.328 -0.100 0.000 1.055 23 H CA 0.051 56.053 56.048 -0.076 0.000 1.191 23 H CB 0.625 30.326 29.762 -0.103 0.000 1.536 23 H HN 0.176 nan 8.280 nan 0.000 0.529 24 E N 0.260 120.468 120.200 0.014 0.000 2.118 24 E HA -0.154 4.196 4.350 0.000 0.000 0.195 24 E C 1.163 177.745 176.600 -0.031 0.000 0.992 24 E CA 1.260 57.651 56.400 -0.015 0.000 0.804 24 E CB -0.074 29.628 29.700 0.003 0.000 0.741 24 E HN 0.466 nan 8.360 nan 0.000 0.458 25 M N -0.122 119.453 119.600 -0.041 0.000 2.495 25 M HA 0.142 4.622 4.480 0.000 0.000 0.237 25 M C 0.097 176.360 176.300 -0.061 0.000 1.131 25 M CA -0.101 55.173 55.300 -0.044 0.000 1.032 25 M CB 0.360 32.936 32.600 -0.041 0.000 1.513 25 M HN 0.004 nan 8.290 nan 0.000 0.488 26 L N 0.284 121.456 121.223 -0.084 0.000 2.600 26 L HA 0.481 4.821 4.340 0.000 0.000 0.221 26 L C 0.736 177.569 176.870 -0.061 0.000 1.197 26 L CA -0.155 54.631 54.840 -0.091 0.000 0.838 26 L CB 0.465 42.443 42.059 -0.135 0.000 1.474 26 L HN 0.131 nan 8.230 nan 0.000 0.514 27 E N -1.220 118.952 120.200 -0.048 0.000 2.416 27 E HA 0.638 4.988 4.350 0.000 0.000 0.273 27 E C -0.128 176.461 176.600 -0.018 0.000 0.935 27 E CA -0.484 55.898 56.400 -0.030 0.000 0.784 27 E CB 1.161 nan 29.700 nan 0.000 1.301 27 E HN 1.117 nan 8.360 nan 0.000 0.454 28 G N 0.517 109.320 108.800 0.006 0.000 2.693 28 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 28 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 28 G C 0.530 175.468 174.900 0.064 0.000 1.354 28 G CA 0.279 45.394 45.100 0.025 0.000 0.873 28 G HN 0.891 nan 8.290 nan 0.000 0.562 29 N N 0.783 119.523 118.700 0.068 0.000 2.381 29 N HA -0.042 4.698 4.740 0.000 0.000 0.182 29 N C 2.088 177.680 175.510 0.135 0.000 1.025 29 N CA 1.714 54.855 53.050 0.150 0.000 0.888 29 N CB -0.250 38.266 38.487 0.049 0.000 0.965 29 N HN 0.872 nan 8.380 nan 0.000 0.438 30 E N 1.304 121.542 120.200 0.063 0.000 2.338 30 E HA -0.077 4.273 4.350 0.000 0.000 0.197 30 E C 1.657 178.284 176.600 0.046 0.000 1.007 30 E CA 0.834 57.275 56.400 0.068 0.000 0.849 30 E CB -0.107 29.636 29.700 0.071 0.000 0.774 30 E HN 0.200 nan 8.360 nan 0.000 0.506 31 R N -0.691 119.768 120.500 -0.068 0.000 2.120 31 R HA -0.042 4.298 4.340 0.000 0.000 0.234 31 R C 0.069 176.125 176.300 -0.407 0.000 1.123 31 R CA 1.033 56.983 56.100 -0.251 0.000 0.975 31 R CB -0.175 29.766 30.300 -0.599 0.000 0.866 31 R HN 0.252 nan 8.270 nan 0.000 0.446 32 Y N 0.406 120.716 120.300 0.016 0.000 2.403 32 Y HA 0.249 4.799 4.550 0.000 0.000 0.323 32 Y C 0.235 176.117 175.900 -0.030 0.000 1.226 32 Y CA -1.091 56.999 58.100 -0.016 0.000 1.235 32 Y CB 0.981 39.441 38.460 -0.001 0.000 1.248 32 Y HN 0.041 nan 8.280 nan 0.000 0.489 33 E N -0.138 120.129 120.200 0.111 0.000 2.412 33 E HA 0.786 5.137 4.350 0.000 0.000 0.279 33 E C -0.830 175.602 176.600 -0.279 0.000 0.984 33 E CA -1.153 55.258 56.400 0.018 0.000 0.788 33 E CB 2.461 32.232 29.700 0.118 0.000 1.277 33 E HN 0.904 nan 8.360 nan 0.000 0.455 34 G N 0.290 108.680 108.800 -0.683 0.000 2.359 34 G HA2 -0.111 3.849 3.960 0.000 0.000 0.314 34 G HA3 -0.111 3.849 3.960 0.000 0.000 0.314 34 G C -0.582 173.641 174.900 -1.128 0.000 1.364 34 G CA -0.330 43.899 45.100 -1.451 0.000 0.978 34 G HN 0.619 nan 8.290 nan 0.000 0.615 35 Y N -0.049 119.428 120.300 -1.372 0.000 2.114 35 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 35 Y C 2.951 178.756 175.900 -0.158 0.000 1.165 35 Y CA 3.139 60.934 58.100 -0.507 0.000 1.148 35 Y CB -0.420 37.915 38.460 -0.209 0.000 0.972 35 Y HN 0.561 nan 8.280 nan 0.000 0.504 36 C N -1.091 118.308 119.300 0.164 0.000 2.448 36 C HA -0.058 4.402 4.460 0.000 0.000 0.280 36 C C 2.756 177.708 174.990 -0.063 0.000 1.398 36 C CA 0.803 59.874 59.018 0.089 0.000 1.774 36 C CB -1.141 26.686 27.740 0.145 0.000 1.888 36 C HN 0.502 nan 8.230 nan 0.000 0.519 37 V N 1.089 120.954 119.914 -0.081 0.000 2.379 37 V HA -0.151 3.969 4.120 0.000 0.000 0.245 37 V C 2.051 178.144 176.094 -0.003 0.000 1.044 37 V CA 2.066 64.355 62.300 -0.018 0.000 1.036 37 V CB -0.590 31.241 31.823 0.012 0.000 0.664 37 V HN 0.441 nan 8.190 nan 0.000 0.453 38 D N 0.001 120.387 120.400 -0.023 0.000 2.117 38 D HA -0.113 4.528 4.640 0.000 0.000 0.198 38 D C 1.940 178.177 176.300 -0.105 0.000 0.982 38 D CA 0.943 54.944 54.000 0.002 0.000 0.828 38 D CB -0.301 40.554 40.800 0.092 0.000 0.967 38 D HN 0.322 nan 8.370 nan 0.000 0.464 39 L N 1.020 122.110 121.223 -0.221 0.000 2.046 39 L HA -0.068 4.273 4.340 0.000 0.000 0.208 39 L C 2.070 178.806 176.870 -0.223 0.000 1.077 39 L CA 1.737 56.411 54.840 -0.277 0.000 0.747 39 L CB -0.828 40.994 42.059 -0.395 0.000 0.896 39 L HN -0.022 nan 8.230 nan 0.000 0.432 40 A N -0.473 122.218 122.820 -0.216 0.000 1.902 40 A HA -0.106 4.214 4.320 0.000 0.000 0.217 40 A C 2.459 179.785 177.584 -0.430 0.000 1.181 40 A CA 1.871 53.715 52.037 -0.322 0.000 0.623 40 A CB -1.184 17.627 19.000 -0.315 0.000 0.818 40 A HN 0.585 nan 8.150 nan 0.000 0.443 41 A N -0.620 122.081 122.820 -0.197 0.000 1.902 41 A HA -0.147 4.173 4.320 0.000 0.000 0.217 41 A C 2.009 179.537 177.584 -0.094 0.000 1.181 41 A CA 1.655 53.662 52.037 -0.049 0.000 0.623 41 A CB -0.415 18.642 19.000 0.094 0.000 0.818 41 A HN 0.480 nan 8.150 nan 0.000 0.443 42 E N -0.136 120.018 120.200 -0.078 0.000 2.047 42 E HA -0.143 4.207 4.350 0.000 0.000 0.191 42 E C 2.091 178.702 176.600 0.019 0.000 0.987 42 E CA 0.955 57.361 56.400 0.009 0.000 0.799 42 E CB -0.336 29.369 29.700 0.008 0.000 0.752 42 E HN 0.516 nan 8.360 nan 0.000 0.449 43 I N 1.234 121.727 120.570 -0.129 0.000 2.163 43 I HA -0.248 3.922 4.170 0.000 0.000 0.243 43 I C 2.488 178.380 176.117 -0.376 0.000 1.085 43 I CA 1.240 62.441 61.300 -0.165 0.000 1.347 43 I CB -1.553 36.365 38.000 -0.138 0.000 1.044 43 I HN -0.040 nan 8.210 nan 0.000 0.408 44 A N 0.860 123.284 122.820 -0.661 0.000 1.933 44 A HA -0.247 4.073 4.320 0.000 0.000 0.218 44 A C 2.642 179.850 177.584 -0.626 0.000 1.175 44 A CA 2.790 54.098 52.037 -1.215 0.000 0.628 44 A CB -0.878 17.651 19.000 -0.786 0.000 0.814 44 A HN 0.451 nan 8.150 nan 0.000 0.444 45 K N -0.717 119.504 120.400 -0.298 0.000 2.002 45 K HA -0.183 4.137 4.320 0.000 0.000 0.209 45 K C 1.958 178.433 176.600 -0.209 0.000 1.048 45 K CA 1.689 57.854 56.287 -0.203 0.000 0.930 45 K CB -1.301 nan 32.500 nan 0.000 0.714 45 K HN 0.801 nan 8.250 nan 0.000 0.438 46 H N -0.861 118.106 119.070 -0.172 0.000 2.423 46 H HA -0.026 4.530 4.556 0.000 0.000 0.297 46 H C 2.159 177.426 175.328 -0.102 0.000 1.075 46 H CA 1.552 57.533 56.048 -0.111 0.000 1.342 46 H CB -0.099 29.611 29.762 -0.086 0.000 1.395 46 H HN 0.530 nan 8.280 nan 0.000 0.530 47 C N -0.163 119.106 119.300 -0.052 0.000 2.594 47 C HA 0.218 4.678 4.460 0.000 0.000 0.265 47 C C 1.625 176.622 174.990 0.013 0.000 1.351 47 C CA 0.604 59.624 59.018 0.003 0.000 1.744 47 C CB -0.537 27.263 27.740 0.100 0.000 1.890 47 C HN 0.805 nan 8.230 nan 0.000 0.551 48 G N 1.665 110.401 108.800 -0.106 0.000 2.256 48 G HA2 -0.221 3.739 3.960 0.000 0.000 0.272 48 G HA3 -0.221 3.739 3.960 0.000 0.000 0.272 48 G C -0.340 174.616 174.900 0.094 0.000 1.076 48 G CA 0.472 45.558 45.100 -0.023 0.000 0.882 48 G HN 0.753 nan 8.290 nan 0.000 0.497 49 F N -1.729 118.260 119.950 0.064 0.000 2.588 49 F HA 0.888 5.415 4.527 0.000 0.000 0.314 49 F C -0.202 175.689 175.800 0.152 0.000 1.069 49 F CA -2.571 55.478 58.000 0.082 0.000 0.931 49 F CB 1.254 40.293 39.000 0.066 0.000 1.260 49 F HN 0.024 nan 8.300 nan 0.000 0.465 50 K N 1.596 122.275 120.400 0.465 0.000 2.098 50 K HA 0.558 4.878 4.320 0.000 0.000 0.258 50 K C -1.555 175.330 176.600 0.475 0.000 0.973 50 K CA -0.733 55.759 56.287 0.342 0.000 0.898 50 K CB 1.596 34.175 32.500 0.131 0.000 1.057 50 K HN 0.798 nan 8.250 nan 0.000 0.447 51 Y N -1.540 118.884 120.300 0.207 0.000 2.625 51 Y HA 0.518 5.068 4.550 0.000 0.000 0.338 51 Y C -1.343 174.615 175.900 0.097 0.000 1.123 51 Y CA -1.394 56.806 58.100 0.166 0.000 1.046 51 Y CB 1.343 39.964 38.460 0.269 0.000 1.299 51 Y HN 0.299 nan 8.280 nan 0.000 0.464 52 K N 2.876 123.364 120.400 0.146 0.000 2.535 52 K HA 0.477 4.797 4.320 0.000 0.000 0.253 52 K C -1.645 175.046 176.600 0.151 0.000 0.953 52 K CA -0.549 55.777 56.287 0.065 0.000 0.863 52 K CB 1.087 33.610 32.500 0.039 0.000 1.111 52 K HN 0.902 nan 8.250 nan 0.000 0.431 53 L N 2.985 124.310 121.223 0.170 0.000 2.455 53 L HA 0.175 4.515 4.340 0.000 0.000 0.272 53 L C 0.251 177.136 176.870 0.025 0.000 1.174 53 L CA 0.366 55.270 54.840 0.107 0.000 0.869 53 L CB 1.129 43.243 42.059 0.092 0.000 1.130 53 L HN 0.621 nan 8.230 nan 0.000 0.474 54 T N 4.024 118.549 114.554 -0.048 0.000 2.916 54 T HA 0.477 4.828 4.350 0.000 0.000 0.298 54 T C -0.443 174.192 174.700 -0.109 0.000 1.031 54 T CA -0.513 61.560 62.100 -0.045 0.000 0.993 54 T CB 1.333 70.196 68.868 -0.008 0.000 1.045 54 T HN 0.139 nan 8.240 nan 0.000 0.454 55 I N 3.506 124.019 120.570 -0.095 0.000 2.371 55 I HA 0.250 4.420 4.170 0.000 0.000 0.290 55 I C 0.960 177.035 176.117 -0.070 0.000 1.028 55 I CA -0.847 60.388 61.300 -0.108 0.000 1.345 55 I CB 0.965 38.920 38.000 -0.075 0.000 1.407 55 I HN 0.359 nan 8.210 nan 0.000 0.501 56 V N 7.710 127.570 119.914 -0.091 0.000 2.625 56 V HA -0.004 4.117 4.120 0.000 0.000 0.305 56 V C 1.674 177.741 176.094 -0.045 0.000 1.055 56 V CA 1.004 63.262 62.300 -0.070 0.000 1.209 56 V CB 0.808 32.570 31.823 -0.101 0.000 0.877 56 V HN 1.048 nan 8.190 nan 0.000 0.489 57 G N 5.142 113.929 108.800 -0.022 0.000 2.469 57 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 57 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 57 G C 0.894 175.789 174.900 -0.007 0.000 1.150 57 G CA 0.982 46.077 45.100 -0.009 0.000 0.763 57 G HN 1.021 nan 8.290 nan 0.000 0.561 58 D N -0.916 119.480 120.400 -0.006 0.000 2.349 58 D HA 0.233 4.873 4.640 0.000 0.000 0.214 58 D C 1.651 177.946 176.300 -0.008 0.000 1.063 58 D CA 0.474 54.474 54.000 0.001 0.000 0.847 58 D CB -0.595 40.213 40.800 0.015 0.000 0.933 58 D HN 0.525 nan 8.370 nan 0.000 0.513 59 G N 0.364 109.144 108.800 -0.035 0.000 2.168 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 59 G C 0.051 174.899 174.900 -0.086 0.000 0.997 59 G CA 0.532 45.596 45.100 -0.060 0.000 0.708 59 G HN 0.500 nan 8.290 nan 0.000 0.520 60 K N -1.666 118.687 120.400 -0.078 0.000 2.221 60 K HA 0.615 4.935 4.320 0.000 0.000 0.243 60 K C 0.651 177.165 176.600 -0.142 0.000 0.968 60 K CA -1.080 55.178 56.287 -0.048 0.000 0.846 60 K CB 1.185 33.718 32.500 0.056 0.000 1.141 60 K HN 0.004 nan 8.250 nan 0.000 0.434 61 Y N 0.584 120.917 120.300 0.055 0.000 2.153 61 Y HA 0.044 4.594 4.550 0.000 0.000 0.289 61 Y C 1.119 177.072 175.900 0.088 0.000 1.127 61 Y CA 1.280 59.409 58.100 0.048 0.000 1.131 61 Y CB 0.467 38.954 38.460 0.044 0.000 0.995 61 Y HN 0.800 nan 8.280 nan 0.000 0.505 62 G N -0.681 108.288 108.800 0.282 0.000 2.677 62 G HA2 0.458 4.418 3.960 0.000 0.000 0.321 62 G HA3 0.458 4.418 3.960 0.000 0.000 0.321 62 G C -1.687 173.450 174.900 0.396 0.000 1.449 62 G CA -0.541 44.743 45.100 0.307 0.000 1.064 62 G HN 0.460 nan 8.290 nan 0.000 0.627 63 A N 2.390 125.424 122.820 0.357 0.000 2.587 63 A HA 0.941 5.261 4.320 0.000 0.000 0.293 63 A C -0.232 177.264 177.584 -0.146 0.000 1.087 63 A CA -0.788 51.357 52.037 0.180 0.000 0.692 63 A CB 1.802 20.844 19.000 0.070 0.000 1.291 63 A HN 1.112 nan 8.150 nan 0.000 0.407 64 R N 1.406 121.464 120.500 -0.738 0.000 2.229 64 R HA 0.236 4.576 4.340 0.000 0.000 0.328 64 R C -0.889 175.135 176.300 -0.460 0.000 1.009 64 R CA -0.487 55.009 56.100 -1.007 0.000 0.864 64 R CB 0.679 29.927 30.300 -1.754 0.000 1.085 64 R HN 0.846 nan 8.270 nan 0.000 0.453 65 D N 3.381 123.607 120.400 -0.290 0.000 2.458 65 D HA -0.026 4.614 4.640 0.000 0.000 0.243 65 D C 0.708 176.911 176.300 -0.162 0.000 1.146 65 D CA 0.310 54.211 54.000 -0.166 0.000 0.877 65 D CB 1.478 42.217 40.800 -0.102 0.000 1.176 65 D HN 0.709 nan 8.370 nan 0.000 0.461 66 A N 3.755 126.505 122.820 -0.118 0.000 1.933 66 A HA -0.165 4.155 4.320 0.000 0.000 0.218 66 A C 1.947 179.491 177.584 -0.068 0.000 1.175 66 A CA 2.388 54.370 52.037 -0.091 0.000 0.628 66 A CB -0.783 18.182 19.000 -0.058 0.000 0.814 66 A HN 0.760 nan 8.150 nan 0.000 0.444 67 D N -1.040 119.327 120.400 -0.056 0.000 2.107 67 D HA -0.077 4.563 4.640 0.000 0.000 0.204 67 D C 2.187 178.461 176.300 -0.042 0.000 0.978 67 D CA 2.334 56.310 54.000 -0.040 0.000 0.852 67 D CB -1.347 nan 40.800 nan 0.000 1.008 67 D HN 0.635 nan 8.370 nan 0.000 0.458 68 T N -3.301 111.225 114.554 -0.047 0.000 3.035 68 T HA 0.002 4.353 4.350 0.000 0.000 0.268 68 T C 1.233 175.906 174.700 -0.045 0.000 1.109 68 T CA 1.512 63.587 62.100 -0.041 0.000 1.119 68 T CB -0.012 68.831 68.868 -0.041 0.000 0.900 68 T HN 0.287 nan 8.240 nan 0.000 0.503 69 K N 0.040 120.392 120.400 -0.079 0.000 3.407 69 K HA -0.121 4.200 4.320 0.000 0.000 0.312 69 K C -0.070 176.470 176.600 -0.100 0.000 1.302 69 K CA 0.522 56.743 56.287 -0.109 0.000 0.931 69 K CB -2.557 29.914 32.500 -0.049 0.000 1.257 69 K HN 0.604 nan 8.250 nan 0.000 0.454 70 I N 0.486 121.021 120.570 -0.059 0.000 2.365 70 I HA 0.142 4.312 4.170 0.000 0.000 0.291 70 I C 0.675 176.828 176.117 0.059 0.000 1.004 70 I CA -0.657 60.682 61.300 0.065 0.000 1.311 70 I CB 0.473 38.476 38.000 0.004 0.000 1.401 70 I HN -0.037 nan 8.210 nan 0.000 0.491 71 W N 6.231 127.689 121.300 0.264 0.000 2.287 71 W HA 0.170 4.830 4.660 0.000 0.000 0.313 71 W C 0.481 177.121 176.519 0.202 0.000 1.267 71 W CA -0.149 57.315 57.345 0.197 0.000 1.201 71 W CB 0.500 30.042 29.460 0.136 0.000 1.196 71 W HN 0.528 nan 8.180 nan 0.000 0.536 72 N N 1.924 120.839 118.700 0.360 0.000 2.671 72 N HA 0.795 5.535 4.740 0.000 0.000 0.303 72 N C 0.542 176.186 175.510 0.223 0.000 1.277 72 N CA 0.063 53.252 53.050 0.230 0.000 0.933 72 N CB 0.283 38.847 38.487 0.129 0.000 1.190 72 N HN 0.687 nan 8.380 nan 0.000 0.600 73 G N -0.813 108.066 108.800 0.132 0.000 2.645 73 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 73 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 73 G C 0.598 175.529 174.900 0.052 0.000 1.322 73 G CA 0.423 45.570 45.100 0.078 0.000 0.898 73 G HN 0.676 nan 8.290 nan 0.000 0.573 74 M N -0.487 119.113 119.600 -0.000 0.000 2.213 74 M HA -0.084 4.396 4.480 0.000 0.000 0.263 74 M C 2.764 179.041 176.300 -0.038 0.000 1.062 74 M CA 1.877 57.158 55.300 -0.032 0.000 1.105 74 M CB -0.540 32.023 32.600 -0.061 0.000 1.385 74 M HN 0.380 nan 8.290 nan 0.000 0.417 75 V N 0.433 120.338 119.914 -0.014 0.000 2.255 75 V HA -0.220 3.900 4.120 0.000 0.000 0.247 75 V C 2.611 178.620 176.094 -0.142 0.000 1.051 75 V CA 2.322 64.542 62.300 -0.133 0.000 1.018 75 V CB -1.655 30.095 31.823 -0.122 0.000 0.641 75 V HN 0.620 nan 8.190 nan 0.000 0.445 76 G N -0.863 107.983 108.800 0.077 0.000 2.442 76 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 76 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 76 G C 1.462 176.458 174.900 0.160 0.000 1.141 76 G CA 0.852 46.083 45.100 0.218 0.000 0.763 76 G HN 0.579 nan 8.290 nan 0.000 0.554 77 E N -0.505 119.745 120.200 0.084 0.000 2.153 77 E HA -0.070 4.281 4.350 0.000 0.000 0.194 77 E C 2.391 178.974 176.600 -0.029 0.000 0.988 77 E CA 0.334 56.765 56.400 0.051 0.000 0.811 77 E CB -0.060 29.648 29.700 0.014 0.000 0.746 77 E HN 0.254 nan 8.360 nan 0.000 0.466 78 L N 0.050 121.207 121.223 -0.111 0.000 2.068 78 L HA -0.111 4.229 4.340 0.000 0.000 0.204 78 L C 2.288 179.019 176.870 -0.231 0.000 1.076 78 L CA 1.098 55.835 54.840 -0.172 0.000 0.753 78 L CB -0.707 41.214 42.059 -0.231 0.000 0.910 78 L HN -0.004 nan 8.230 nan 0.000 0.439 79 V N -1.407 118.297 119.914 -0.350 0.000 2.343 79 V HA -0.289 3.831 4.120 0.000 0.000 0.247 79 V C 1.852 177.594 176.094 -0.586 0.000 1.051 79 V CA 1.483 63.457 62.300 -0.542 0.000 1.036 79 V CB -0.721 30.626 31.823 -0.792 0.000 0.654 79 V HN 0.380 nan 8.190 nan 0.000 0.451 80 Y N 0.358 120.639 120.300 -0.031 0.000 2.461 80 Y HA 0.452 5.002 4.550 0.000 0.000 0.277 80 Y C 1.857 177.743 175.900 -0.024 0.000 1.182 80 Y CA 0.180 58.273 58.100 -0.012 0.000 1.276 80 Y CB -0.341 38.126 38.460 0.011 0.000 1.087 80 Y HN 0.309 nan 8.280 nan 0.000 0.519 81 G N 0.057 108.859 108.800 0.002 0.000 2.143 81 G HA2 -0.305 3.655 3.960 0.000 0.000 0.248 81 G HA3 -0.305 3.655 3.960 0.000 0.000 0.248 81 G C 1.309 176.214 174.900 0.009 0.000 0.991 81 G CA 0.441 45.537 45.100 -0.006 0.000 0.689 81 G HN 0.258 nan 8.290 nan 0.000 0.522 82 K N -0.263 120.154 120.400 0.028 0.000 2.365 82 K HA 0.496 4.816 4.320 0.000 0.000 0.197 82 K C 1.182 177.778 176.600 -0.007 0.000 1.042 82 K CA 1.235 57.535 56.287 0.021 0.000 0.987 82 K CB 0.308 32.835 32.500 0.044 0.000 0.779 82 K HN 1.134 nan 8.250 nan 0.000 0.484 83 A N 0.577 123.379 122.820 -0.029 0.000 2.556 83 A HA 0.436 4.756 4.320 0.000 0.000 0.294 83 A C -0.455 177.084 177.584 -0.076 0.000 1.091 83 A CA -0.667 51.342 52.037 -0.048 0.000 0.704 83 A CB 1.219 20.189 19.000 -0.050 0.000 1.300 83 A HN -0.066 nan 8.150 nan 0.000 0.406 84 D N -0.144 120.202 120.400 -0.090 0.000 2.338 84 D HA 0.216 4.856 4.640 0.000 0.000 0.208 84 D C 0.013 176.226 176.300 -0.146 0.000 0.997 84 D CA 1.126 55.052 54.000 -0.124 0.000 0.880 84 D CB 0.850 41.560 40.800 -0.149 0.000 0.980 84 D HN 0.459 nan 8.370 nan 0.000 0.509 85 I N -0.181 120.312 120.570 -0.129 0.000 2.842 85 I HA 0.416 4.586 4.170 0.000 0.000 0.297 85 I C -2.052 174.011 176.117 -0.090 0.000 1.380 85 I CA -0.780 60.446 61.300 -0.123 0.000 1.018 85 I CB 2.147 40.063 38.000 -0.141 0.000 1.311 85 I HN -0.198 nan 8.210 nan 0.000 0.439 86 A N 7.857 130.630 122.820 -0.079 0.000 2.304 86 A HA 0.794 5.114 4.320 0.000 0.000 0.314 86 A C -1.052 176.524 177.584 -0.013 0.000 1.187 86 A CA -0.404 51.600 52.037 -0.054 0.000 0.810 86 A CB 0.662 19.626 19.000 -0.061 0.000 1.183 86 A HN 0.562 nan 8.150 nan 0.000 0.487 87 I N 2.631 123.184 120.570 -0.028 0.000 2.464 87 I HA 0.595 4.766 4.170 0.000 0.000 0.277 87 I C 0.243 176.349 176.117 -0.019 0.000 1.040 87 I CA 0.095 61.377 61.300 -0.029 0.000 1.153 87 I CB 1.140 39.089 38.000 -0.086 0.000 1.274 87 I HN 0.781 nan 8.210 nan 0.000 0.469 88 A N 7.471 130.319 122.820 0.046 0.000 2.564 88 A HA 0.728 5.048 4.320 0.000 0.000 0.291 88 A C -2.808 174.744 177.584 -0.053 0.000 1.102 88 A CA -0.994 51.035 52.037 -0.014 0.000 0.660 88 A CB 1.403 20.364 19.000 -0.065 0.000 1.283 88 A HN 0.328 nan 8.150 nan 0.000 0.430 89 P HA 0.283 nan 4.420 nan 0.000 0.230 89 P C -0.888 175.813 177.300 -0.997 0.000 1.791 89 P CA 0.208 62.477 63.100 -1.385 0.000 1.020 89 P CB -0.356 30.257 31.700 -1.810 0.000 1.977 90 L N 2.292 123.288 121.223 -0.379 0.000 2.272 90 L HA 0.367 4.707 4.340 0.000 0.000 0.289 90 L C 0.047 176.942 176.870 0.042 0.000 1.032 90 L CA 0.009 54.852 54.840 0.005 0.000 0.810 90 L CB 1.137 43.339 42.059 0.238 0.000 1.205 90 L HN -0.045 nan 8.230 nan 0.000 0.422 91 T N 6.239 120.812 114.554 0.032 0.000 2.851 91 T HA 0.357 4.707 4.350 0.000 0.000 0.298 91 T C 0.497 175.013 174.700 -0.306 0.000 0.977 91 T CA 0.020 62.099 62.100 -0.035 0.000 1.126 91 T CB 0.125 68.974 68.868 -0.033 0.000 0.916 91 T HN 0.411 nan 8.240 nan 0.000 0.529 92 I N 4.491 124.697 120.570 -0.606 0.000 2.436 92 I HA 0.201 4.371 4.170 0.000 0.000 0.289 92 I C 1.106 176.962 176.117 -0.434 0.000 1.083 92 I CA 0.020 60.693 61.300 -1.046 0.000 1.372 92 I CB 0.098 37.580 38.000 -0.863 0.000 1.408 92 I HN 0.737 nan 8.210 nan 0.000 0.516 93 T N 2.684 117.097 114.554 -0.234 0.000 2.901 93 T HA 0.338 4.688 4.350 0.000 0.000 0.293 93 T C 0.486 175.211 174.700 0.041 0.000 1.084 93 T CA -0.894 61.177 62.100 -0.048 0.000 1.008 93 T CB 1.801 70.686 68.868 0.029 0.000 1.170 93 T HN 0.338 nan 8.240 nan 0.000 0.509 94 L N 2.299 123.546 121.223 0.040 0.000 1.994 94 L HA -0.005 4.335 4.340 0.000 0.000 0.208 94 L C 2.703 179.636 176.870 0.105 0.000 1.071 94 L CA 2.562 57.438 54.840 0.060 0.000 0.745 94 L CB -1.040 41.040 42.059 0.035 0.000 0.892 94 L HN 0.789 nan 8.230 nan 0.000 0.431 95 V N -2.265 117.733 119.914 0.141 0.000 2.490 95 V HA -0.234 3.886 4.120 0.000 0.000 0.250 95 V C 2.562 178.810 176.094 0.257 0.000 1.061 95 V CA 1.958 64.401 62.300 0.238 0.000 1.064 95 V CB -1.013 30.990 31.823 0.300 0.000 0.670 95 V HN 0.493 nan 8.190 nan 0.000 0.461 96 R N -0.121 120.491 120.500 0.187 0.000 2.075 96 R HA 0.032 4.372 4.340 0.000 0.000 0.226 96 R C 2.498 178.804 176.300 0.010 0.000 1.114 96 R CA 1.246 57.355 56.100 0.016 0.000 0.972 96 R CB -0.322 30.114 30.300 0.226 0.000 0.869 96 R HN 0.551 nan 8.270 nan 0.000 0.437 97 E N 0.908 121.222 120.200 0.191 0.000 2.267 97 E HA -0.208 4.142 4.350 0.000 0.000 0.197 97 E C 1.515 178.128 176.600 0.023 0.000 0.998 97 E CA 1.062 57.554 56.400 0.154 0.000 0.830 97 E CB 0.098 29.910 29.700 0.186 0.000 0.751 97 E HN 0.452 nan 8.360 nan 0.000 0.491 98 E N 0.022 120.235 120.200 0.022 0.000 2.208 98 E HA -0.118 4.232 4.350 0.000 0.000 0.193 98 E C 2.068 178.637 176.600 -0.052 0.000 0.988 98 E CA 1.190 57.596 56.400 0.011 0.000 0.828 98 E CB 0.263 30.003 29.700 0.067 0.000 0.763 98 E HN 0.196 nan 8.360 nan 0.000 0.478 99 V N -1.539 118.280 119.914 -0.160 0.000 3.635 99 V HA 0.271 4.391 4.120 0.000 0.000 0.266 99 V C 0.715 176.604 176.094 -0.343 0.000 1.316 99 V CA -0.231 61.902 62.300 -0.278 0.000 1.060 99 V CB -0.261 31.270 31.823 -0.486 0.000 0.820 99 V HN 0.124 nan 8.190 nan 0.000 0.447 100 I N -2.932 117.427 120.570 -0.352 0.000 3.191 100 I HA 0.731 4.901 4.170 0.000 0.000 0.313 100 I C -1.629 174.283 176.117 -0.342 0.000 1.193 100 I CA -0.844 60.222 61.300 -0.390 0.000 0.968 100 I CB 2.214 39.883 38.000 -0.550 0.000 1.262 100 I HN -0.188 nan 8.210 nan 0.000 0.456 101 D N 1.753 121.955 120.400 -0.330 0.000 2.181 101 D HA 0.589 5.229 4.640 0.000 0.000 0.248 101 D C -1.345 174.775 176.300 -0.300 0.000 1.020 101 D CA 0.247 54.122 54.000 -0.208 0.000 0.891 101 D CB 2.030 42.761 40.800 -0.114 0.000 1.187 101 D HN 0.295 nan 8.370 nan 0.000 0.443 102 F N 0.291 120.225 119.950 -0.026 0.000 2.551 102 F HA 0.250 4.777 4.527 0.000 0.000 0.316 102 F C 0.978 176.789 175.800 0.018 0.000 1.089 102 F CA -0.805 57.196 58.000 0.002 0.000 0.915 102 F CB 1.607 40.608 39.000 0.000 0.000 1.186 102 F HN 0.144 nan 8.300 nan 0.000 0.456 103 S N 2.027 117.892 115.700 0.276 0.000 2.634 103 S HA 0.428 4.898 4.470 0.000 0.000 0.261 103 S C 0.019 174.713 174.600 0.158 0.000 1.271 103 S CA -1.000 57.306 58.200 0.177 0.000 0.985 103 S CB 0.647 63.954 63.200 0.178 0.000 0.968 103 S HN 0.392 nan 8.310 nan 0.000 0.568 104 K N 1.704 122.166 120.400 0.103 0.000 2.286 104 K HA 0.250 4.570 4.320 0.000 0.000 0.256 104 K C -2.275 174.368 176.600 0.072 0.000 0.999 104 K CA -1.623 54.700 56.287 0.060 0.000 0.908 104 K CB -0.520 32.006 32.500 0.043 0.000 0.981 104 K HN 0.547 nan 8.250 nan 0.000 0.500 105 P HA 0.002 nan 4.420 nan 0.000 0.268 105 P C 0.129 177.462 177.300 0.054 0.000 1.205 105 P CA 0.091 63.163 63.100 -0.048 0.000 0.771 105 P CB 0.179 31.786 31.700 -0.155 0.000 0.858 106 F N 0.426 120.426 119.950 0.083 0.000 2.731 106 F HA 0.528 5.055 4.527 0.000 0.000 0.298 106 F C 0.473 176.349 175.800 0.126 0.000 1.106 106 F CA -0.357 57.717 58.000 0.124 0.000 1.329 106 F CB 0.261 39.375 39.000 0.189 0.000 1.100 106 F HN 0.075 nan 8.300 nan 0.000 0.592 107 M N 0.479 119.900 119.600 -0.297 0.000 2.413 107 M HA 0.426 4.906 4.480 0.000 0.000 0.287 107 M C -1.395 174.646 176.300 -0.432 0.000 1.186 107 M CA -0.376 54.757 55.300 -0.279 0.000 0.927 107 M CB 2.398 34.843 32.600 -0.257 0.000 1.715 107 M HN -0.108 nan 8.290 nan 0.000 0.478 108 S N 4.952 120.454 115.700 -0.329 0.000 2.509 108 S HA 0.899 5.369 4.470 0.000 0.000 0.297 108 S C -0.999 173.382 174.600 -0.365 0.000 1.118 108 S CA -0.784 57.222 58.200 -0.322 0.000 1.074 108 S CB 1.380 64.458 63.200 -0.202 0.000 1.038 108 S HN 0.564 nan 8.310 nan 0.000 0.498 109 L N -0.436 120.560 121.223 -0.379 0.000 3.064 109 L HA 0.994 5.334 4.340 0.000 0.000 0.282 109 L C -0.555 176.142 176.870 -0.287 0.000 1.045 109 L CA -0.805 53.832 54.840 -0.339 0.000 0.986 109 L CB 0.893 42.677 42.059 -0.459 0.000 1.571 109 L HN 0.787 nan 8.230 nan 0.000 0.377 110 G N -0.151 108.501 108.800 -0.247 0.000 2.698 110 G HA2 0.619 4.579 3.960 0.000 0.000 0.293 110 G HA3 0.619 4.579 3.960 0.000 0.000 0.293 110 G C -1.260 173.485 174.900 -0.258 0.000 1.437 110 G CA -0.802 44.145 45.100 -0.255 0.000 0.852 110 G HN 0.638 nan 8.290 nan 0.000 0.499 111 I N 1.488 121.845 120.570 -0.354 0.000 2.692 111 I HA 0.327 4.497 4.170 0.000 0.000 0.284 111 I C 0.977 176.950 176.117 -0.241 0.000 1.159 111 I CA 0.453 61.550 61.300 -0.337 0.000 1.423 111 I CB 1.127 38.801 38.000 -0.544 0.000 1.380 111 I HN 0.621 nan 8.210 nan 0.000 0.580 112 S N 5.899 121.503 115.700 -0.161 0.000 2.720 112 S HA 0.727 5.197 4.470 0.000 0.000 0.287 112 S C -0.782 173.770 174.600 -0.080 0.000 1.168 112 S CA -0.969 57.171 58.200 -0.100 0.000 0.832 112 S CB 1.661 64.822 63.200 -0.066 0.000 1.166 112 S HN 0.389 nan 8.310 nan 0.000 0.493 113 I N 1.460 122.001 120.570 -0.048 0.000 2.378 113 I HA 0.419 4.589 4.170 0.000 0.000 0.291 113 I C -0.351 175.758 176.117 -0.013 0.000 0.992 113 I CA -0.469 60.807 61.300 -0.041 0.000 1.154 113 I CB 1.737 39.711 38.000 -0.043 0.000 1.315 113 I HN 0.634 nan 8.210 nan 0.000 0.448 114 M N 8.478 128.083 119.600 0.009 0.000 2.268 114 M HA 0.647 5.127 4.480 0.000 0.000 0.344 114 M C -1.141 175.198 176.300 0.066 0.000 1.106 114 M CA -0.521 54.817 55.300 0.064 0.000 1.010 114 M CB 1.385 34.069 32.600 0.140 0.000 1.649 114 M HN 0.641 nan 8.290 nan 0.000 0.443 115 I N 0.973 121.577 120.570 0.056 0.000 3.002 115 I HA 0.656 4.826 4.170 0.000 0.000 0.310 115 I C -1.080 175.074 176.117 0.061 0.000 1.087 115 I CA -1.217 60.111 61.300 0.047 0.000 1.017 115 I CB 1.819 39.831 38.000 0.021 0.000 1.226 115 I HN 0.567 nan 8.210 nan 0.000 0.443 116 K N 2.824 123.261 120.400 0.061 0.000 2.270 116 K HA 0.270 4.590 4.320 0.000 0.000 0.276 116 K C -0.575 176.049 176.600 0.041 0.000 1.023 116 K CA -0.045 56.276 56.287 0.057 0.000 0.955 116 K CB 0.717 33.253 32.500 0.060 0.000 0.975 116 K HN 0.569 nan 8.250 nan 0.000 0.471 117 K N 2.146 122.567 120.400 0.036 0.000 2.484 117 K HA 0.126 4.447 4.320 0.000 0.000 0.280 117 K C 0.724 177.338 176.600 0.023 0.000 1.013 117 K CA 1.101 57.404 56.287 0.027 0.000 1.029 117 K CB 0.234 32.748 32.500 0.024 0.000 0.902 117 K HN 0.898 nan 8.250 nan 0.000 0.481 118 G N 1.677 110.489 108.800 0.019 0.000 2.218 118 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 118 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 118 G C 0.281 175.190 174.900 0.015 0.000 0.994 118 G CA 0.145 45.254 45.100 0.016 0.000 0.637 118 G HN 0.715 nan 8.290 nan 0.000 0.505 119 T N 1.045 115.609 114.554 0.017 0.000 2.851 119 T HA 0.546 4.896 4.350 0.000 0.000 0.298 119 T C -1.701 173.002 174.700 0.005 0.000 0.977 119 T CA -0.745 61.363 62.100 0.013 0.000 1.126 119 T CB 1.325 70.204 68.868 0.018 0.000 0.916 119 T HN 0.044 nan 8.240 nan 0.000 0.529 120 P HA 0.405 nan 4.420 nan 0.000 0.235 120 P C -1.007 176.285 177.300 -0.013 0.000 1.720 120 P CA -0.133 62.965 63.100 -0.004 0.000 1.003 120 P CB -0.679 31.020 31.700 -0.002 0.000 1.968 121 I N 0.481 121.041 120.570 -0.017 0.000 2.656 121 I HA 0.387 4.557 4.170 0.000 0.000 0.292 121 I C 0.839 176.942 176.117 -0.024 0.000 1.144 121 I CA -0.221 61.060 61.300 -0.031 0.000 1.038 121 I CB 2.338 40.307 38.000 -0.052 0.000 1.244 121 I HN -0.024 nan 8.210 nan 0.000 0.420 122 E N 3.152 123.338 120.200 -0.024 0.000 2.676 122 E HA 0.568 4.918 4.350 0.000 0.000 0.225 122 E C 0.121 176.713 176.600 -0.014 0.000 0.944 122 E CA 0.647 57.038 56.400 -0.015 0.000 1.156 122 E CB 0.624 nan 29.700 nan 0.000 1.117 122 E HN 0.687 nan 8.360 nan 0.000 0.523 123 S N -3.009 112.677 115.700 -0.023 0.000 2.611 123 S HA 0.702 5.172 4.470 0.000 0.000 0.268 123 S C 1.273 175.859 174.600 -0.023 0.000 1.156 123 S CA 0.078 58.273 58.200 -0.008 0.000 0.817 123 S CB 1.057 64.260 63.200 0.004 0.000 1.122 123 S HN 0.895 nan 8.310 nan 0.000 0.466 124 A N 0.564 123.405 122.820 0.036 0.000 1.930 124 A HA 0.027 4.347 4.320 0.000 0.000 0.217 124 A C 1.907 179.506 177.584 0.024 0.000 1.175 124 A CA 1.695 53.769 52.037 0.062 0.000 0.627 124 A CB -1.104 18.088 19.000 0.320 0.000 0.815 124 A HN 0.937 nan 8.150 nan 0.000 0.443 125 E N -0.120 120.099 120.200 0.033 0.000 2.085 125 E HA -0.253 4.097 4.350 0.000 0.000 0.194 125 E C 1.260 177.844 176.600 -0.027 0.000 0.994 125 E CA 1.451 57.852 56.400 0.003 0.000 0.801 125 E CB -0.120 29.575 29.700 -0.007 0.000 0.743 125 E HN 0.533 nan 8.360 nan 0.000 0.453 126 D N 0.462 120.837 120.400 -0.042 0.000 2.104 126 D HA -0.167 4.473 4.640 0.000 0.000 0.194 126 D C 2.135 178.374 176.300 -0.102 0.000 0.994 126 D CA 0.813 54.778 54.000 -0.058 0.000 0.830 126 D CB -0.315 40.453 40.800 -0.053 0.000 0.959 126 D HN 0.233 nan 8.370 nan 0.000 0.452 127 L N 0.950 122.060 121.223 -0.190 0.000 2.012 127 L HA -0.202 4.138 4.340 0.000 0.000 0.210 127 L C 2.551 179.263 176.870 -0.263 0.000 1.073 127 L CA 1.590 56.199 54.840 -0.384 0.000 0.748 127 L CB -0.638 40.924 42.059 -0.829 0.000 0.891 127 L HN 0.097 nan 8.230 nan 0.000 0.431 128 S N -0.674 114.938 115.700 -0.148 0.000 2.442 128 S HA -0.156 4.314 4.470 0.000 0.000 0.236 128 S C 1.717 176.326 174.600 0.015 0.000 1.007 128 S CA 0.817 59.026 58.200 0.014 0.000 0.965 128 S CB -0.235 63.011 63.200 0.076 0.000 0.773 128 S HN 0.412 nan 8.310 nan 0.000 0.504 129 K N 0.853 121.243 120.400 -0.016 0.000 2.374 129 K HA 0.169 4.489 4.320 0.000 0.000 0.196 129 K C 0.957 177.546 176.600 -0.017 0.000 1.023 129 K CA 0.004 56.285 56.287 -0.009 0.000 1.103 129 K CB 0.175 32.668 32.500 -0.011 0.000 0.848 129 K HN 0.596 nan 8.250 nan 0.000 0.528 130 Q N -0.141 119.642 119.800 -0.030 0.000 2.445 130 Q HA 0.246 4.586 4.340 0.000 0.000 0.281 130 Q C -0.223 175.745 176.000 -0.053 0.000 1.101 130 Q CA -0.195 55.590 55.803 -0.031 0.000 0.833 130 Q CB 1.963 30.683 28.738 -0.029 0.000 1.416 130 Q HN -0.120 nan 8.270 nan 0.000 0.451 131 T N 0.055 114.579 114.554 -0.049 0.000 2.966 131 T HA 0.013 4.363 4.350 0.000 0.000 0.254 131 T C 1.137 175.812 174.700 -0.041 0.000 0.961 131 T CA 0.602 62.657 62.100 -0.074 0.000 0.915 131 T CB 0.267 69.115 68.868 -0.033 0.000 1.186 131 T HN 0.734 nan 8.240 nan 0.000 0.505 132 E N 1.559 121.751 120.200 -0.013 0.000 2.204 132 E HA 0.006 4.356 4.350 0.000 0.000 0.194 132 E C 0.354 176.969 176.600 0.024 0.000 0.989 132 E CA 0.766 57.170 56.400 0.007 0.000 0.824 132 E CB -0.242 29.463 29.700 0.009 0.000 0.756 132 E HN 0.428 nan 8.360 nan 0.000 0.477 133 I N 1.997 122.582 120.570 0.026 0.000 2.307 133 I HA 0.310 4.480 4.170 0.000 0.000 0.289 133 I C 0.101 176.276 176.117 0.097 0.000 1.021 133 I CA -0.840 60.497 61.300 0.063 0.000 1.224 133 I CB 1.341 39.370 38.000 0.047 0.000 1.376 133 I HN 0.150 nan 8.210 nan 0.000 0.470 134 A N 7.124 130.020 122.820 0.125 0.000 2.313 134 A HA 0.663 4.983 4.320 0.000 0.000 0.261 134 A C -0.895 176.770 177.584 0.134 0.000 1.090 134 A CA 0.068 52.188 52.037 0.139 0.000 0.807 134 A CB 0.407 19.554 19.000 0.245 0.000 1.055 134 A HN 0.724 nan 8.150 nan 0.000 0.492 135 Y N -2.373 117.972 120.300 0.075 0.000 2.521 135 Y HA 0.677 5.227 4.550 0.000 0.000 0.328 135 Y C -0.106 175.764 175.900 -0.049 0.000 1.151 135 Y CA -0.446 57.519 58.100 -0.225 0.000 1.054 135 Y CB 0.555 38.888 38.460 -0.213 0.000 1.338 135 Y HN 1.121 nan 8.280 nan 0.000 0.453 136 G N 0.348 109.162 108.800 0.023 0.000 2.782 136 G HA2 0.689 4.649 3.960 0.000 0.000 0.304 136 G HA3 0.689 4.649 3.960 0.000 0.000 0.304 136 G C -1.202 173.867 174.900 0.281 0.000 1.315 136 G CA -0.426 44.682 45.100 0.012 0.000 0.791 136 G HN 1.216 nan 8.290 nan 0.000 0.519 137 T N -3.368 111.440 114.554 0.424 0.000 2.804 137 T HA 0.665 5.015 4.350 0.000 0.000 0.290 137 T C -0.103 174.991 174.700 0.657 0.000 1.099 137 T CA -0.350 62.083 62.100 0.555 0.000 1.011 137 T CB 1.311 70.490 68.868 0.519 0.000 1.291 137 T HN 0.533 nan 8.240 nan 0.000 0.523 138 T N 1.472 116.344 114.554 0.530 0.000 2.926 138 T HA 0.155 4.505 4.350 0.000 0.000 0.307 138 T C 0.833 175.744 174.700 0.351 0.000 1.059 138 T CA 0.073 62.435 62.100 0.437 0.000 1.122 138 T CB 0.614 69.684 68.868 0.337 0.000 0.972 138 T HN 0.792 nan 8.240 nan 0.000 0.545 139 D N 0.998 121.570 120.400 0.288 0.000 2.178 139 D HA -0.051 4.589 4.640 0.000 0.000 0.201 139 D C 0.894 177.256 176.300 0.103 0.000 0.980 139 D CA 0.990 55.094 54.000 0.172 0.000 0.842 139 D CB 0.273 41.161 40.800 0.147 0.000 0.948 139 D HN 0.415 nan 8.370 nan 0.000 0.472 140 S N -0.821 114.971 115.700 0.153 0.000 2.407 140 S HA 0.607 5.078 4.470 0.000 0.000 0.166 140 S C -0.262 174.448 174.600 0.183 0.000 1.445 140 S CA -0.187 58.093 58.200 0.133 0.000 1.260 140 S CB 0.055 63.327 63.200 0.121 0.000 1.401 140 S HN 0.287 nan 8.310 nan 0.000 0.379 141 G N 0.827 109.718 108.800 0.153 0.000 2.753 141 G HA2 0.393 4.353 3.960 0.000 0.000 0.303 141 G HA3 0.393 4.353 3.960 0.000 0.000 0.303 141 G C 0.751 175.708 174.900 0.095 0.000 1.242 141 G CA 0.096 45.285 45.100 0.148 0.000 0.810 141 G HN 0.618 nan 8.290 nan 0.000 0.515 142 S N -0.859 114.874 115.700 0.056 0.000 2.399 142 S HA -0.096 4.374 4.470 0.000 0.000 0.231 142 S C 2.048 176.673 174.600 0.041 0.000 1.022 142 S CA 2.487 60.708 58.200 0.036 0.000 0.983 142 S CB -0.675 62.522 63.200 -0.006 0.000 0.803 142 S HN 0.503 nan 8.310 nan 0.000 0.480 143 T N 2.032 116.610 114.554 0.039 0.000 2.777 143 T HA -0.013 4.337 4.350 0.000 0.000 0.266 143 T C 1.773 176.639 174.700 0.277 0.000 1.040 143 T CA 1.551 63.710 62.100 0.099 0.000 1.141 143 T CB -0.281 68.640 68.868 0.089 0.000 0.868 143 T HN 0.522 nan 8.240 nan 0.000 0.444 144 K N 0.714 121.259 120.400 0.242 0.000 2.057 144 K HA -0.116 4.204 4.320 0.000 0.000 0.207 144 K C 2.329 178.945 176.600 0.027 0.000 1.049 144 K CA 1.071 57.507 56.287 0.248 0.000 0.931 144 K CB 0.065 32.651 32.500 0.143 0.000 0.714 144 K HN 0.133 nan 8.250 nan 0.000 0.440 145 E N 0.131 120.324 120.200 -0.013 0.000 2.110 145 E HA -0.207 4.143 4.350 0.000 0.000 0.193 145 E C 1.749 178.248 176.600 -0.169 0.000 0.988 145 E CA 0.910 57.240 56.400 -0.117 0.000 0.804 145 E CB -0.329 29.348 29.700 -0.040 0.000 0.745 145 E HN 0.343 nan 8.360 nan 0.000 0.458 146 F N 0.710 120.522 119.950 -0.230 0.000 2.069 146 F HA -0.255 4.272 4.527 0.000 0.000 0.298 146 F C 2.031 177.562 175.800 -0.449 0.000 1.113 146 F CA 1.503 59.285 58.000 -0.363 0.000 1.214 146 F CB -0.337 38.366 39.000 -0.495 0.000 0.978 146 F HN -0.097 nan 8.300 nan 0.000 0.474 147 F N 0.359 120.245 119.950 -0.107 0.000 2.206 147 F HA -0.024 4.503 4.527 0.000 0.000 0.298 147 F C 2.665 178.063 175.800 -0.671 0.000 1.090 147 F CA 1.535 59.443 58.000 -0.153 0.000 1.323 147 F CB -0.858 38.303 39.000 0.269 0.000 1.028 147 F HN -0.125 nan 8.300 nan 0.000 0.492 148 R N 0.793 120.631 120.500 -1.104 0.000 2.096 148 R HA -0.146 4.194 4.340 0.000 0.000 0.235 148 R C 2.392 178.238 176.300 -0.757 0.000 1.127 148 R CA 1.704 56.759 56.100 -1.741 0.000 0.968 148 R CB -0.154 29.402 30.300 -1.240 0.000 0.861 148 R HN 0.230 nan 8.270 nan 0.000 0.440 149 R N 0.248 120.444 120.500 -0.506 0.000 2.312 149 R HA 0.132 4.472 4.340 0.000 0.000 0.205 149 R C 0.809 176.929 176.300 -0.300 0.000 0.904 149 R CA 0.570 56.474 56.100 -0.327 0.000 1.052 149 R CB -0.313 nan 30.300 nan 0.000 1.014 149 R HN 0.195 nan 8.270 nan 0.000 0.503 150 S N 0.322 115.794 115.700 -0.379 0.000 2.533 150 S HA 0.421 4.891 4.470 0.000 0.000 0.282 150 S C 1.315 175.861 174.600 -0.091 0.000 1.304 150 S CA 0.506 58.526 58.200 -0.300 0.000 1.063 150 S CB 1.144 64.115 63.200 -0.381 0.000 0.881 150 S HN 0.674 nan 8.310 nan 0.000 0.493 151 K N 4.298 124.655 120.400 -0.072 0.000 2.358 151 K HA 0.367 4.687 4.320 0.000 0.000 0.197 151 K C 0.524 177.115 176.600 -0.015 0.000 1.025 151 K CA 0.141 56.413 56.287 -0.024 0.000 1.104 151 K CB -0.472 nan 32.500 nan 0.000 0.855 151 K HN 0.821 nan 8.250 nan 0.000 0.531 152 I N 1.526 122.081 120.570 -0.025 0.000 2.598 152 I HA 0.107 4.277 4.170 0.000 0.000 0.284 152 I C 2.019 178.087 176.117 -0.082 0.000 1.140 152 I CA -0.251 60.995 61.300 -0.090 0.000 1.420 152 I CB 1.307 39.198 38.000 -0.181 0.000 1.387 152 I HN 0.346 nan 8.210 nan 0.000 0.553 153 A N 6.556 129.324 122.820 -0.086 0.000 1.894 153 A HA -0.201 4.119 4.320 0.000 0.000 0.220 153 A C 2.174 179.752 177.584 -0.010 0.000 1.237 153 A CA 2.417 54.432 52.037 -0.037 0.000 0.660 153 A CB -0.859 18.114 19.000 -0.045 0.000 0.835 153 A HN 0.631 nan 8.150 nan 0.000 0.461 154 V N -1.049 118.797 119.914 -0.113 0.000 2.295 154 V HA -0.223 3.897 4.120 0.000 0.000 0.246 154 V C 2.398 178.646 176.094 0.257 0.000 1.049 154 V CA 2.124 64.415 62.300 -0.014 0.000 1.024 154 V CB -1.026 30.715 31.823 -0.136 0.000 0.648 154 V HN 0.545 nan 8.190 nan 0.000 0.447 155 F N 0.413 120.512 119.950 0.247 0.000 2.146 155 F HA -0.124 4.403 4.527 0.000 0.000 0.298 155 F C 2.443 178.494 175.800 0.418 0.000 1.096 155 F CA 1.185 59.433 58.000 0.413 0.000 1.275 155 F CB -1.183 37.951 39.000 0.223 0.000 1.008 155 F HN 0.267 nan 8.300 nan 0.000 0.480 156 D N 0.765 121.417 120.400 0.420 0.000 2.097 156 D HA -0.223 4.417 4.640 0.000 0.000 0.195 156 D C 2.213 178.734 176.300 0.368 0.000 0.989 156 D CA 1.364 55.570 54.000 0.343 0.000 0.827 156 D CB -0.013 40.901 40.800 0.191 0.000 0.966 156 D HN 0.253 nan 8.370 nan 0.000 0.456 157 K N -0.115 120.460 120.400 0.291 0.000 2.063 157 K HA -0.125 4.195 4.320 0.000 0.000 0.208 157 K C 2.443 179.246 176.600 0.338 0.000 1.048 157 K CA 1.161 57.600 56.287 0.253 0.000 0.928 157 K CB -0.119 32.489 32.500 0.180 0.000 0.713 157 K HN 0.120 nan 8.250 nan 0.000 0.442 158 M N -0.595 119.269 119.600 0.441 0.000 2.159 158 M HA -0.165 4.315 4.480 0.000 0.000 0.263 158 M C 2.037 178.645 176.300 0.513 0.000 1.063 158 M CA 1.538 57.156 55.300 0.531 0.000 1.110 158 M CB -0.395 32.521 32.600 0.527 0.000 1.374 158 M HN 0.412 nan 8.290 nan 0.000 0.411 159 W N 0.910 122.415 121.300 0.341 0.000 2.381 159 W HA -0.173 4.487 4.660 0.000 0.000 0.301 159 W C 1.626 178.255 176.519 0.183 0.000 1.205 159 W CA 1.625 59.133 57.345 0.272 0.000 1.285 159 W CB -0.254 29.388 29.460 0.303 0.000 1.133 159 W HN 0.150 nan 8.180 nan 0.000 0.521 160 T N 0.452 115.091 114.554 0.142 0.000 2.759 160 T HA -0.318 4.032 4.350 0.000 0.000 0.269 160 T C 1.305 175.945 174.700 -0.100 0.000 1.042 160 T CA 2.075 64.159 62.100 -0.026 0.000 1.140 160 T CB -0.856 68.072 68.868 0.101 0.000 0.864 160 T HN 0.400 nan 8.240 nan 0.000 0.455 161 Y N 1.537 121.787 120.300 -0.082 0.000 2.153 161 Y HA -0.020 4.530 4.550 0.000 0.000 0.289 161 Y C 2.300 178.038 175.900 -0.270 0.000 1.127 161 Y CA 1.177 59.189 58.100 -0.147 0.000 1.131 161 Y CB -0.508 37.888 38.460 -0.107 0.000 0.995 161 Y HN 0.074 nan 8.280 nan 0.000 0.505 162 M N 0.856 120.042 119.600 -0.691 0.000 2.108 162 M HA -0.232 4.248 4.480 0.000 0.000 0.261 162 M C 2.332 178.258 176.300 -0.623 0.000 1.066 162 M CA 2.453 57.260 55.300 -0.822 0.000 1.107 162 M CB -0.497 31.914 32.600 -0.316 0.000 1.356 162 M HN 0.382 nan 8.290 nan 0.000 0.406 163 R N 0.397 120.458 120.500 -0.733 0.000 2.127 163 R HA -0.095 4.245 4.340 0.000 0.000 0.238 163 R C 1.623 177.710 176.300 -0.356 0.000 1.134 163 R CA 1.906 57.608 56.100 -0.663 0.000 0.975 163 R CB -0.737 28.905 30.300 -1.096 0.000 0.865 163 R HN 0.403 nan 8.270 nan 0.000 0.447 164 S N -0.609 114.868 115.700 -0.372 0.000 2.578 164 S HA 0.455 4.925 4.470 0.000 0.000 0.231 164 S C 0.604 175.044 174.600 -0.267 0.000 0.994 164 S CA -0.378 57.671 58.200 -0.251 0.000 0.956 164 S CB 0.695 63.782 63.200 -0.187 0.000 0.870 164 S HN 0.457 nan 8.310 nan 0.000 0.494 165 A N 2.051 124.614 122.820 -0.428 0.000 2.462 165 A HA 0.530 4.850 4.320 0.000 0.000 0.243 165 A C 0.193 177.633 177.584 -0.240 0.000 1.076 165 A CA 0.006 51.788 52.037 -0.424 0.000 0.773 165 A CB 0.224 18.750 19.000 -0.790 0.000 1.010 165 A HN 0.387 nan 8.150 nan 0.000 0.493 166 E N 2.408 122.516 120.200 -0.153 0.000 2.256 166 E HA 0.457 4.807 4.350 0.000 0.000 0.268 166 E C -2.280 174.277 176.600 -0.072 0.000 0.877 166 E CA -1.355 54.987 56.400 -0.097 0.000 0.757 166 E CB 1.375 31.034 29.700 -0.068 0.000 1.183 166 E HN 0.735 nan 8.360 nan 0.000 0.418 167 P HA 0.116 nan 4.420 nan 0.000 0.274 167 P C 0.100 177.338 177.300 -0.103 0.000 1.256 167 P CA -0.484 62.572 63.100 -0.073 0.000 0.795 167 P CB 0.662 32.323 31.700 -0.066 0.000 1.038 168 S N -0.537 115.117 115.700 -0.077 0.000 2.573 168 S HA -0.003 4.467 4.470 0.000 0.000 0.297 168 S C 1.232 175.727 174.600 -0.174 0.000 1.280 168 S CA -0.239 57.916 58.200 -0.076 0.000 1.061 168 S CB -0.241 62.995 63.200 0.061 0.000 0.812 168 S HN 0.338 nan 8.310 nan 0.000 0.500 169 V N 3.510 123.190 119.914 -0.391 0.000 3.649 169 V HA 0.387 4.508 4.120 0.000 0.000 0.275 169 V C 0.180 176.044 176.094 -0.383 0.000 1.281 169 V CA -0.037 62.041 62.300 -0.370 0.000 1.143 169 V CB -1.208 30.324 31.823 -0.485 0.000 0.892 169 V HN 0.607 nan 8.190 nan 0.000 0.441 170 F N 1.548 121.539 119.950 0.068 0.000 2.379 170 F HA 0.704 5.231 4.527 0.000 0.000 0.332 170 F C 0.292 176.135 175.800 0.071 0.000 1.096 170 F CA -0.873 57.199 58.000 0.120 0.000 1.105 170 F CB 1.539 40.605 39.000 0.110 0.000 1.189 170 F HN 0.016 nan 8.300 nan 0.000 0.515 171 V N 0.369 120.457 119.914 0.290 0.000 2.960 171 V HA 0.599 4.719 4.120 0.000 0.000 0.315 171 V C 0.481 176.683 176.094 0.179 0.000 1.087 171 V CA -1.140 61.245 62.300 0.142 0.000 0.982 171 V CB 1.998 33.829 31.823 0.014 0.000 1.039 171 V HN 0.719 nan 8.190 nan 0.000 0.437 172 R N 1.050 121.620 120.500 0.117 0.000 2.090 172 R HA 0.181 4.521 4.340 0.000 0.000 0.228 172 R C 0.950 177.337 176.300 0.146 0.000 1.110 172 R CA 1.499 57.670 56.100 0.119 0.000 0.973 172 R CB -0.126 30.218 30.300 0.074 0.000 0.869 172 R HN 1.059 nan 8.270 nan 0.000 0.440 173 T N -5.733 108.905 114.554 0.140 0.000 2.841 173 T HA 0.231 4.582 4.350 0.000 0.000 0.296 173 T C 0.839 175.663 174.700 0.207 0.000 1.166 173 T CA -0.785 61.421 62.100 0.177 0.000 1.007 173 T CB 1.717 70.658 68.868 0.122 0.000 1.253 173 T HN -0.142 nan 8.240 nan 0.000 0.511 174 T N 1.190 115.908 114.554 0.273 0.000 2.684 174 T HA -0.058 4.292 4.350 0.000 0.000 0.267 174 T C 2.400 177.230 174.700 0.216 0.000 1.036 174 T CA 1.833 64.143 62.100 0.350 0.000 1.148 174 T CB -0.932 68.129 68.868 0.322 0.000 0.863 174 T HN 0.862 nan 8.240 nan 0.000 0.436 175 A N 1.260 124.169 122.820 0.149 0.000 1.908 175 A HA -0.194 4.126 4.320 0.000 0.000 0.218 175 A C 2.211 179.814 177.584 0.031 0.000 1.181 175 A CA 2.091 54.184 52.037 0.095 0.000 0.627 175 A CB -0.666 18.382 19.000 0.080 0.000 0.818 175 A HN 0.639 nan 8.150 nan 0.000 0.445 176 E N -0.745 119.459 120.200 0.008 0.000 2.072 176 E HA -0.090 4.260 4.350 0.000 0.000 0.191 176 E C 2.066 178.568 176.600 -0.164 0.000 0.985 176 E CA 0.973 57.342 56.400 -0.053 0.000 0.801 176 E CB -0.394 29.288 29.700 -0.029 0.000 0.750 176 E HN 0.521 nan 8.360 nan 0.000 0.452 177 G N 0.370 108.992 108.800 -0.298 0.000 2.404 177 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 177 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 177 G C 1.641 176.270 174.900 -0.452 0.000 1.174 177 G CA 0.906 45.541 45.100 -0.774 0.000 0.780 177 G HN 0.215 nan 8.290 nan 0.000 0.537 178 V N 1.750 121.568 119.914 -0.160 0.000 2.261 178 V HA -0.158 3.962 4.120 0.000 0.000 0.246 178 V C 3.351 179.463 176.094 0.031 0.000 1.047 178 V CA 2.094 64.432 62.300 0.063 0.000 1.015 178 V CB -1.034 30.877 31.823 0.145 0.000 0.642 178 V HN 0.460 nan 8.190 nan 0.000 0.446 179 A N -0.259 122.558 122.820 -0.005 0.000 1.978 179 A HA -0.263 4.057 4.320 0.000 0.000 0.220 179 A C 2.411 179.976 177.584 -0.033 0.000 1.170 179 A CA 2.087 54.119 52.037 -0.009 0.000 0.636 179 A CB -0.585 18.404 19.000 -0.017 0.000 0.810 179 A HN 0.500 nan 8.150 nan 0.000 0.448 180 R N -0.612 119.835 120.500 -0.089 0.000 2.092 180 R HA -0.056 4.284 4.340 0.000 0.000 0.231 180 R C 1.915 178.225 176.300 0.016 0.000 1.119 180 R CA 1.520 57.527 56.100 -0.155 0.000 0.970 180 R CB -0.298 29.741 30.300 -0.435 0.000 0.864 180 R HN 0.314 nan 8.270 nan 0.000 0.440 181 V N 0.948 120.959 119.914 0.162 0.000 2.307 181 V HA -0.217 3.903 4.120 0.000 0.000 0.245 181 V C 2.300 178.470 176.094 0.126 0.000 1.045 181 V CA 1.863 64.309 62.300 0.243 0.000 1.024 181 V CB -0.445 31.514 31.823 0.228 0.000 0.651 181 V HN 0.371 nan 8.190 nan 0.000 0.449 182 R N 0.010 120.559 120.500 0.081 0.000 2.120 182 R HA -0.125 4.215 4.340 0.000 0.000 0.234 182 R C 1.685 178.008 176.300 0.038 0.000 1.123 182 R CA 1.012 57.145 56.100 0.055 0.000 0.975 182 R CB -0.148 30.178 30.300 0.043 0.000 0.866 182 R HN 0.283 nan 8.270 nan 0.000 0.446 183 K N -0.687 119.728 120.400 0.025 0.000 2.397 183 K HA 0.194 4.514 4.320 0.000 0.000 0.202 183 K C 0.710 177.319 176.600 0.016 0.000 1.022 183 K CA 0.219 56.513 56.287 0.012 0.000 1.141 183 K CB 0.967 33.464 32.500 -0.006 0.000 0.857 183 K HN -0.118 nan 8.250 nan 0.000 0.514 184 S N 0.589 116.313 115.700 0.041 0.000 2.556 184 S HA 0.082 4.552 4.470 0.000 0.000 0.216 184 S C -0.133 174.502 174.600 0.058 0.000 0.970 184 S CA -0.144 58.088 58.200 0.055 0.000 0.912 184 S CB -0.091 63.177 63.200 0.114 0.000 0.790 184 S HN 0.266 nan 8.310 nan 0.000 0.504 185 K N 0.367 120.796 120.400 0.048 0.000 3.016 185 K HA -0.219 4.101 4.320 0.000 0.000 0.262 185 K C 0.763 177.392 176.600 0.048 0.000 1.043 185 K CA 0.315 56.626 56.287 0.041 0.000 0.761 185 K CB -2.130 30.388 32.500 0.030 0.000 1.230 185 K HN 0.562 nan 8.250 nan 0.000 0.485 186 G N -0.175 108.664 108.800 0.064 0.000 2.159 186 G HA2 -0.321 3.639 3.960 0.000 0.000 0.256 186 G HA3 -0.321 3.639 3.960 0.000 0.000 0.256 186 G C 0.580 175.524 174.900 0.073 0.000 0.977 186 G CA 0.510 45.648 45.100 0.062 0.000 0.652 186 G HN 0.211 nan 8.290 nan 0.000 0.531 187 K N -0.810 119.646 120.400 0.093 0.000 2.444 187 K HA 0.268 4.588 4.320 0.000 0.000 0.193 187 K C -0.018 176.693 176.600 0.185 0.000 1.024 187 K CA -0.048 56.302 56.287 0.105 0.000 1.077 187 K CB 0.266 32.816 32.500 0.083 0.000 0.833 187 K HN 0.593 nan 8.250 nan 0.000 0.517 188 Y N 0.131 120.459 120.300 0.047 0.000 2.421 188 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 188 Y C -1.471 174.486 175.900 0.096 0.000 0.996 188 Y CA -1.420 56.719 58.100 0.065 0.000 1.046 188 Y CB 1.592 40.070 38.460 0.029 0.000 1.226 188 Y HN -0.034 nan 8.280 nan 0.000 0.445 189 A N 4.939 127.466 122.820 -0.488 0.000 2.355 189 A HA 0.645 4.965 4.320 0.000 0.000 0.324 189 A C -2.427 174.866 177.584 -0.485 0.000 1.117 189 A CA -0.574 51.286 52.037 -0.296 0.000 0.785 189 A CB 0.932 19.850 19.000 -0.137 0.000 1.254 189 A HN 0.660 nan 8.150 nan 0.000 0.453 190 Y N 2.038 122.164 120.300 -0.290 0.000 2.335 190 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 190 Y C -0.969 174.917 175.900 -0.024 0.000 0.977 190 Y CA -1.472 56.546 58.100 -0.136 0.000 1.114 190 Y CB 1.283 39.785 38.460 0.070 0.000 1.182 190 Y HN 0.539 nan 8.280 nan 0.000 0.463 191 L N 8.423 129.615 121.223 -0.053 0.000 2.261 191 L HA 0.515 4.855 4.340 0.000 0.000 0.289 191 L C -0.572 176.076 176.870 -0.370 0.000 1.059 191 L CA -0.328 54.438 54.840 -0.122 0.000 0.816 191 L CB 0.246 42.346 42.059 0.070 0.000 1.191 191 L HN 0.638 nan 8.230 nan 0.000 0.431 192 L N -0.072 120.913 121.223 -0.397 0.000 2.600 192 L HA 0.625 4.965 4.340 0.000 0.000 0.257 192 L C -0.858 175.892 176.870 -0.200 0.000 1.048 192 L CA -1.100 53.504 54.840 -0.393 0.000 0.869 192 L CB 1.888 43.557 42.059 -0.650 0.000 1.482 192 L HN 0.295 nan 8.230 nan 0.000 0.408 193 E N 0.689 120.809 120.200 -0.133 0.000 2.392 193 E HA 0.078 4.428 4.350 0.000 0.000 0.264 193 E C 0.957 177.547 176.600 -0.017 0.000 1.024 193 E CA 0.489 56.836 56.400 -0.088 0.000 0.903 193 E CB 1.290 30.960 29.700 -0.049 0.000 0.963 193 E HN 0.767 nan 8.360 nan 0.000 0.432 194 S N 1.822 117.496 115.700 -0.043 0.000 2.392 194 S HA -0.309 4.161 4.470 0.000 0.000 0.232 194 S C 1.965 176.639 174.600 0.125 0.000 1.041 194 S CA 2.003 60.211 58.200 0.014 0.000 1.026 194 S CB -1.017 62.161 63.200 -0.037 0.000 0.845 194 S HN 0.754 nan 8.310 nan 0.000 0.465 195 T N 0.276 114.919 114.554 0.148 0.000 2.665 195 T HA -0.088 4.262 4.350 0.000 0.000 0.268 195 T C 1.797 176.859 174.700 0.604 0.000 1.035 195 T CA 1.694 64.011 62.100 0.363 0.000 1.151 195 T CB -0.561 68.559 68.868 0.420 0.000 0.862 195 T HN 0.359 nan 8.240 nan 0.000 0.438 196 M N 1.175 121.025 119.600 0.418 0.000 2.288 196 M HA 0.136 4.616 4.480 0.000 0.000 0.266 196 M C 2.394 178.874 176.300 0.301 0.000 1.072 196 M CA 0.739 56.256 55.300 0.362 0.000 1.132 196 M CB -0.298 32.470 32.600 0.280 0.000 1.386 196 M HN 0.182 nan 8.290 nan 0.000 0.432 197 N N 0.631 119.459 118.700 0.213 0.000 2.084 197 N HA -0.180 4.560 4.740 0.000 0.000 0.190 197 N C 1.339 176.966 175.510 0.195 0.000 1.030 197 N CA 1.673 54.819 53.050 0.161 0.000 0.849 197 N CB -0.005 38.534 38.487 0.086 0.000 1.012 197 N HN 0.424 nan 8.380 nan 0.000 0.423 198 E N -1.350 119.006 120.200 0.261 0.000 2.150 198 E HA -0.183 4.167 4.350 0.000 0.000 0.193 198 E C 1.594 178.392 176.600 0.331 0.000 0.985 198 E CA 0.693 57.274 56.400 0.302 0.000 0.814 198 E CB -0.204 29.708 29.700 0.354 0.000 0.752 198 E HN 0.476 nan 8.360 nan 0.000 0.466 199 Y N 1.355 121.777 120.300 0.204 0.000 2.163 199 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 199 Y C 1.918 177.778 175.900 -0.067 0.000 1.136 199 Y CA 1.259 59.272 58.100 -0.144 0.000 1.147 199 Y CB -0.018 38.133 38.460 -0.515 0.000 0.987 199 Y HN -0.049 nan 8.280 nan 0.000 0.509 200 I N 0.935 121.498 120.570 -0.012 0.000 2.286 200 I HA -0.278 3.893 4.170 0.000 0.000 0.248 200 I C 2.367 178.436 176.117 -0.080 0.000 1.115 200 I CA 1.803 63.059 61.300 -0.073 0.000 1.392 200 I CB -1.422 36.641 38.000 0.104 0.000 1.065 200 I HN 0.432 nan 8.210 nan 0.000 0.418 201 E N 0.697 120.895 120.200 -0.004 0.000 2.267 201 E HA -0.218 4.132 4.350 0.000 0.000 0.197 201 E C 1.202 177.791 176.600 -0.019 0.000 0.998 201 E CA 0.920 57.330 56.400 0.016 0.000 0.830 201 E CB 0.250 29.990 29.700 0.067 0.000 0.751 201 E HN 0.430 nan 8.360 nan 0.000 0.491 202 Q N 0.397 120.148 119.800 -0.082 0.000 2.189 202 Q HA 0.154 4.494 4.340 0.000 0.000 0.221 202 Q C -0.500 175.393 176.000 -0.179 0.000 0.848 202 Q CA 0.067 55.818 55.803 -0.087 0.000 1.007 202 Q CB 0.814 29.534 28.738 -0.032 0.000 1.116 202 Q HN 0.024 nan 8.270 nan 0.000 0.481 203 R N 0.645 121.020 120.500 -0.210 0.000 2.637 203 R HA 0.421 4.761 4.340 0.000 0.000 0.291 203 R C 0.075 176.316 176.300 -0.099 0.000 0.963 203 R CA -0.658 55.315 56.100 -0.213 0.000 0.901 203 R CB 1.469 31.575 30.300 -0.323 0.000 1.160 203 R HN -0.026 nan 8.270 nan 0.000 0.457 204 K N 2.760 123.119 120.400 -0.067 0.000 2.380 204 K HA 0.056 4.376 4.320 0.000 0.000 0.267 204 K C -1.348 175.240 176.600 -0.020 0.000 0.990 204 K CA -0.925 55.344 56.287 -0.031 0.000 0.946 204 K CB 0.442 32.930 32.500 -0.020 0.000 0.937 204 K HN 0.321 nan 8.250 nan 0.000 0.491 205 P HA 0.070 nan 4.420 nan 0.000 0.258 205 P C -0.731 176.569 177.300 -0.000 0.000 1.403 205 P CA -0.013 63.087 63.100 -0.001 0.000 0.826 205 P CB -0.516 31.188 31.700 0.007 0.000 1.414 206 c N 0.956 119.552 118.600 -0.007 0.000 4.167 206 c HA -0.122 4.448 4.570 0.000 0.000 0.302 206 c C 1.103 175.199 174.090 0.010 0.000 1.384 206 c CA 0.950 57.277 56.329 -0.002 0.000 2.041 206 c CB -3.140 39.369 42.510 -0.002 0.000 1.303 206 c HN 0.522 nan 8.230 nan 0.000 0.718 207 D N -0.588 119.822 120.400 0.017 0.000 2.431 207 D HA 0.172 4.812 4.640 0.000 0.000 0.213 207 D C 0.571 176.892 176.300 0.036 0.000 1.130 207 D CA 0.764 54.779 54.000 0.025 0.000 0.834 207 D CB 0.031 40.846 40.800 0.026 0.000 0.985 207 D HN 0.697 nan 8.370 nan 0.000 0.504 208 T N -2.735 111.843 114.554 0.039 0.000 2.942 208 T HA 0.707 5.057 4.350 0.000 0.000 0.289 208 T C -0.239 174.491 174.700 0.049 0.000 1.044 208 T CA -0.943 61.190 62.100 0.054 0.000 1.023 208 T CB 2.475 71.389 68.868 0.077 0.000 1.123 208 T HN 0.096 nan 8.240 nan 0.000 0.512 209 M N 1.156 120.789 119.600 0.054 0.000 2.471 209 M HA 0.442 4.922 4.480 0.000 0.000 0.284 209 M C -1.794 174.535 176.300 0.048 0.000 1.203 209 M CA -0.758 54.571 55.300 0.048 0.000 0.915 209 M CB 2.399 35.021 32.600 0.036 0.000 1.734 209 M HN 0.925 nan 8.290 nan 0.000 0.485 210 K N 3.422 123.852 120.400 0.049 0.000 2.234 210 K HA 0.645 4.965 4.320 0.000 0.000 0.282 210 K C -1.314 175.301 176.600 0.024 0.000 1.039 210 K CA -0.587 55.724 56.287 0.039 0.000 0.928 210 K CB 1.038 33.567 32.500 0.049 0.000 1.039 210 K HN 0.514 nan 8.250 nan 0.000 0.470 211 V N 0.847 120.768 119.914 0.012 0.000 2.735 211 V HA 0.892 5.012 4.120 0.000 0.000 0.310 211 V C 0.233 176.327 176.094 -0.000 0.000 1.061 211 V CA 0.109 62.412 62.300 0.005 0.000 0.913 211 V CB 0.629 32.453 31.823 0.000 0.000 1.005 211 V HN 1.129 nan 8.190 nan 0.000 0.428 212 G N 2.368 111.169 108.800 0.001 0.000 2.741 212 G HA2 0.329 4.289 3.960 0.000 0.000 0.222 212 G HA3 0.329 4.289 3.960 0.000 0.000 0.222 212 G C 0.209 175.109 174.900 -0.000 0.000 1.364 212 G CA 0.035 45.136 45.100 0.003 0.000 0.866 212 G HN 2.114 nan 8.290 nan 0.000 0.555 213 G N -0.766 108.036 108.800 0.002 0.000 2.511 213 G HA2 0.563 4.523 3.960 0.000 0.000 0.316 213 G HA3 0.563 4.523 3.960 0.000 0.000 0.316 213 G C -0.059 174.829 174.900 -0.020 0.000 1.210 213 G CA -0.227 44.868 45.100 -0.008 0.000 0.969 213 G HN 0.817 nan 8.290 nan 0.000 0.492 214 N N -0.645 118.028 118.700 -0.044 0.000 2.508 214 N HA 0.109 4.849 4.740 0.000 0.000 0.264 214 N C 1.105 176.565 175.510 -0.084 0.000 1.216 214 N CA -0.593 52.404 53.050 -0.089 0.000 0.943 214 N CB 1.556 39.975 38.487 -0.113 0.000 1.113 214 N HN 0.133 nan 8.380 nan 0.000 0.447 215 L N 0.703 121.825 121.223 -0.168 0.000 2.313 215 L HA 0.016 4.356 4.340 0.000 0.000 0.214 215 L C 0.586 177.357 176.870 -0.166 0.000 1.119 215 L CA 1.280 56.020 54.840 -0.168 0.000 0.809 215 L CB -0.702 41.022 42.059 -0.558 0.000 0.933 215 L HN 0.682 nan 8.230 nan 0.000 0.449 216 D N -4.108 116.137 120.400 -0.257 0.000 2.825 216 D HA 0.416 5.056 4.640 0.000 0.000 0.327 216 D C -0.856 175.344 176.300 -0.167 0.000 1.277 216 D CA -0.716 53.176 54.000 -0.179 0.000 0.950 216 D CB 1.015 41.666 40.800 -0.247 0.000 1.438 216 D HN -0.264 nan 8.370 nan 0.000 0.526 217 S N -0.970 114.649 115.700 -0.136 0.000 2.672 217 S HA 0.670 5.140 4.470 0.000 0.000 0.291 217 S C -0.707 173.799 174.600 -0.158 0.000 1.145 217 S CA -0.935 57.179 58.200 -0.144 0.000 1.013 217 S CB 1.259 64.397 63.200 -0.103 0.000 1.017 217 S HN 0.681 nan 8.310 nan 0.000 0.487 218 K N 1.003 121.277 120.400 -0.209 0.000 2.395 218 K HA 0.842 5.162 4.320 0.000 0.000 0.272 218 K C -0.568 175.851 176.600 -0.301 0.000 0.984 218 K CA -1.216 54.936 56.287 -0.225 0.000 0.816 218 K CB 0.814 33.185 32.500 -0.215 0.000 1.504 218 K HN 0.637 nan 8.250 nan 0.000 0.375 219 G N -0.408 108.195 108.800 -0.329 0.000 2.684 219 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 219 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 219 G C -1.998 172.665 174.900 -0.396 0.000 1.425 219 G CA -0.609 44.237 45.100 -0.423 0.000 0.822 219 G HN 0.280 nan 8.290 nan 0.000 0.482 220 Y N -0.468 119.510 120.300 -0.536 0.000 2.352 220 Y HA 0.741 5.291 4.550 0.000 0.000 0.326 220 Y C 0.866 176.403 175.900 -0.604 0.000 1.166 220 Y CA -1.024 56.696 58.100 -0.633 0.000 1.182 220 Y CB 2.117 39.992 38.460 -0.975 0.000 1.216 220 Y HN 0.761 nan 8.280 nan 0.000 0.474 221 G N 1.747 110.550 108.800 0.004 0.000 2.659 221 G HA2 0.593 4.553 3.960 0.000 0.000 0.296 221 G HA3 0.593 4.553 3.960 0.000 0.000 0.296 221 G C -1.482 173.791 174.900 0.621 0.000 1.369 221 G CA -0.941 44.355 45.100 0.326 0.000 0.937 221 G HN 0.541 nan 8.290 nan 0.000 0.485 222 I N 1.376 122.262 120.570 0.527 0.000 2.471 222 I HA 0.407 4.577 4.170 0.000 0.000 0.286 222 I C 0.837 177.074 176.117 0.200 0.000 1.079 222 I CA -0.126 61.360 61.300 0.310 0.000 1.398 222 I CB 1.388 39.490 38.000 0.170 0.000 1.403 222 I HN 0.521 nan 8.210 nan 0.000 0.530 223 A N 5.113 127.950 122.820 0.028 0.000 2.324 223 A HA 0.828 5.148 4.320 0.000 0.000 0.330 223 A C -0.103 177.353 177.584 -0.213 0.000 1.165 223 A CA -0.414 51.465 52.037 -0.264 0.000 0.813 223 A CB 1.109 19.755 19.000 -0.590 0.000 1.197 223 A HN 0.724 nan 8.150 nan 0.000 0.484 224 T N -0.186 114.220 114.554 -0.245 0.000 2.906 224 T HA 0.751 5.101 4.350 0.000 0.000 0.295 224 T C -3.181 171.384 174.700 -0.224 0.000 1.075 224 T CA -2.131 59.855 62.100 -0.191 0.000 1.005 224 T CB 1.525 70.314 68.868 -0.130 0.000 1.136 224 T HN 0.311 nan 8.240 nan 0.000 0.498 225 P HA 0.230 nan 4.420 nan 0.000 0.269 225 P C -0.372 176.827 177.300 -0.169 0.000 1.209 225 P CA -0.539 62.442 63.100 -0.198 0.000 0.776 225 P CB 0.370 31.974 31.700 -0.160 0.000 0.876 226 K N 1.840 122.137 120.400 -0.173 0.000 2.491 226 K HA 0.183 4.503 4.320 0.000 0.000 0.279 226 K C 1.165 177.707 176.600 -0.097 0.000 1.026 226 K CA 1.289 57.497 56.287 -0.131 0.000 1.070 226 K CB -0.779 31.646 32.500 -0.125 0.000 0.887 226 K HN 0.812 nan 8.250 nan 0.000 0.481 227 G N 2.167 110.921 108.800 -0.077 0.000 2.136 227 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 227 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 227 G C 0.113 174.978 174.900 -0.059 0.000 0.989 227 G CA 0.427 45.493 45.100 -0.058 0.000 0.682 227 G HN 0.684 nan 8.290 nan 0.000 0.522 228 S N -0.574 115.082 115.700 -0.073 0.000 2.573 228 S HA 0.492 4.962 4.470 0.000 0.000 0.277 228 S C 1.756 176.323 174.600 -0.055 0.000 1.346 228 S CA 0.854 59.009 58.200 -0.074 0.000 1.034 228 S CB 0.987 64.130 63.200 -0.096 0.000 0.879 228 S HN 0.643 nan 8.310 nan 0.000 0.528 229 S N 3.031 118.698 115.700 -0.054 0.000 2.522 229 S HA 0.114 4.584 4.470 0.000 0.000 0.227 229 S C 1.467 176.052 174.600 -0.025 0.000 0.986 229 S CA 0.328 58.508 58.200 -0.034 0.000 0.929 229 S CB -0.309 62.872 63.200 -0.031 0.000 0.769 229 S HN 0.664 nan 8.310 nan 0.000 0.529 230 L N 0.711 121.905 121.223 -0.048 0.000 2.307 230 L HA 0.150 4.490 4.340 0.000 0.000 0.211 230 L C 2.644 179.518 176.870 0.005 0.000 1.099 230 L CA 0.470 55.294 54.840 -0.026 0.000 0.816 230 L CB -1.097 40.898 42.059 -0.108 0.000 0.952 230 L HN 0.365 nan 8.230 nan 0.000 0.455 231 G N 1.288 110.078 108.800 -0.017 0.000 2.766 231 G HA2 -0.467 3.493 3.960 0.000 0.000 0.222 231 G HA3 -0.467 3.493 3.960 0.000 0.000 0.222 231 G C 1.290 176.202 174.900 0.019 0.000 1.225 231 G CA 1.774 46.870 45.100 -0.006 0.000 0.784 231 G HN 0.404 nan 8.290 nan 0.000 0.631 232 N N 1.126 119.837 118.700 0.019 0.000 2.043 232 N HA -0.011 4.729 4.740 0.000 0.000 0.193 232 N C 2.441 177.974 175.510 0.037 0.000 1.037 232 N CA 2.281 55.347 53.050 0.026 0.000 0.851 232 N CB -0.572 37.927 38.487 0.020 0.000 1.027 232 N HN 0.344 nan 8.380 nan 0.000 0.422 233 A N -0.078 122.772 122.820 0.049 0.000 1.902 233 A HA -0.067 4.253 4.320 0.000 0.000 0.217 233 A C 2.478 180.104 177.584 0.069 0.000 1.181 233 A CA 1.635 53.711 52.037 0.064 0.000 0.623 233 A CB -0.949 18.105 19.000 0.090 0.000 0.818 233 A HN 0.202 nan 8.150 nan 0.000 0.443 234 V N 0.866 120.831 119.914 0.085 0.000 2.343 234 V HA -0.283 3.837 4.120 0.000 0.000 0.247 234 V C 2.469 178.597 176.094 0.057 0.000 1.051 234 V CA 2.401 64.752 62.300 0.085 0.000 1.036 234 V CB -1.094 30.786 31.823 0.094 0.000 0.654 234 V HN 0.778 nan 8.190 nan 0.000 0.451 235 N N 0.291 119.024 118.700 0.055 0.000 2.069 235 N HA -0.162 4.578 4.740 0.000 0.000 0.191 235 N C 1.663 177.194 175.510 0.035 0.000 1.031 235 N CA 1.769 54.851 53.050 0.054 0.000 0.852 235 N CB -0.304 38.213 38.487 0.050 0.000 1.018 235 N HN 0.446 nan 8.380 nan 0.000 0.423 236 L N -0.491 120.747 121.223 0.025 0.000 2.141 236 L HA -0.014 4.326 4.340 0.000 0.000 0.209 236 L C 2.380 179.238 176.870 -0.020 0.000 1.094 236 L CA 1.008 55.854 54.840 0.009 0.000 0.763 236 L CB -0.609 41.460 42.059 0.016 0.000 0.908 236 L HN 0.256 nan 8.230 nan 0.000 0.437 237 A N -0.199 122.603 122.820 -0.031 0.000 1.898 237 A HA -0.120 4.200 4.320 0.000 0.000 0.216 237 A C 2.344 179.847 177.584 -0.135 0.000 1.181 237 A CA 1.387 53.352 52.037 -0.120 0.000 0.620 237 A CB -0.699 18.248 19.000 -0.089 0.000 0.819 237 A HN 0.162 nan 8.150 nan 0.000 0.442 238 V N 0.321 120.210 119.914 -0.042 0.000 2.332 238 V HA -0.279 3.841 4.120 0.000 0.000 0.248 238 V C 2.575 178.671 176.094 0.003 0.000 1.055 238 V CA 2.045 64.348 62.300 0.005 0.000 1.038 238 V CB -0.757 31.122 31.823 0.093 0.000 0.651 238 V HN 0.580 nan 8.190 nan 0.000 0.450 239 L N -0.436 120.787 121.223 0.001 0.000 2.083 239 L HA -0.227 4.113 4.340 0.000 0.000 0.209 239 L C 2.559 179.415 176.870 -0.024 0.000 1.083 239 L CA 1.897 56.737 54.840 0.000 0.000 0.752 239 L CB -0.597 41.464 42.059 0.004 0.000 0.899 239 L HN 0.319 nan 8.230 nan 0.000 0.433 240 K N 0.608 120.969 120.400 -0.065 0.000 2.001 240 K HA -0.148 4.172 4.320 0.000 0.000 0.208 240 K C 2.184 178.723 176.600 -0.101 0.000 1.048 240 K CA 1.136 57.370 56.287 -0.089 0.000 0.932 240 K CB -0.068 32.340 32.500 -0.154 0.000 0.715 240 K HN 0.168 nan 8.250 nan 0.000 0.437 241 L N 1.147 122.275 121.223 -0.157 0.000 2.043 241 L HA -0.263 4.077 4.340 0.000 0.000 0.212 241 L C 2.422 179.277 176.870 -0.025 0.000 1.075 241 L CA 1.461 56.235 54.840 -0.111 0.000 0.752 241 L CB -0.721 41.265 42.059 -0.122 0.000 0.891 241 L HN 0.364 nan 8.230 nan 0.000 0.432 242 N N 0.443 119.144 118.700 0.001 0.000 2.058 242 N HA -0.213 4.527 4.740 0.000 0.000 0.191 242 N C 1.728 177.248 175.510 0.017 0.000 1.037 242 N CA 1.602 54.670 53.050 0.031 0.000 0.848 242 N CB -0.032 38.481 38.487 0.043 0.000 1.021 242 N HN 0.286 nan 8.380 nan 0.000 0.422 243 E N -0.510 119.693 120.200 0.005 0.000 2.204 243 E HA -0.141 4.209 4.350 0.000 0.000 0.195 243 E C 1.397 178.001 176.600 0.008 0.000 0.990 243 E CA 0.692 57.095 56.400 0.005 0.000 0.821 243 E CB 0.006 29.706 29.700 0.001 0.000 0.750 243 E HN 0.532 nan 8.360 nan 0.000 0.477 244 Q N -0.819 118.985 119.800 0.007 0.000 2.444 244 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 244 Q C 1.322 177.335 176.000 0.021 0.000 0.948 244 Q CA 0.830 56.643 55.803 0.016 0.000 0.946 244 Q CB 1.001 29.753 28.738 0.023 0.000 1.027 244 Q HN 0.421 nan 8.270 nan 0.000 0.513 245 G N 1.439 110.252 108.800 0.022 0.000 2.179 245 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 245 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 245 G C 0.680 175.603 174.900 0.038 0.000 0.977 245 G CA 0.550 45.668 45.100 0.030 0.000 0.641 245 G HN 0.402 nan 8.290 nan 0.000 0.533 246 L N 0.484 121.726 121.223 0.031 0.000 2.017 246 L HA 0.209 4.549 4.340 0.000 0.000 0.208 246 L C 2.798 179.692 176.870 0.039 0.000 1.073 246 L CA 2.415 57.271 54.840 0.028 0.000 0.745 246 L CB -0.298 41.768 42.059 0.011 0.000 0.894 246 L HN 0.383 nan 8.230 nan 0.000 0.432 247 L N -0.658 120.600 121.223 0.059 0.000 2.083 247 L HA -0.213 4.127 4.340 0.000 0.000 0.209 247 L C 2.199 179.178 176.870 0.181 0.000 1.083 247 L CA 1.248 56.166 54.840 0.131 0.000 0.752 247 L CB -0.961 41.212 42.059 0.191 0.000 0.899 247 L HN 0.330 nan 8.230 nan 0.000 0.433 248 D N 0.138 120.611 120.400 0.122 0.000 2.144 248 D HA -0.177 4.463 4.640 0.000 0.000 0.200 248 D C 2.103 178.483 176.300 0.133 0.000 0.978 248 D CA 1.059 55.127 54.000 0.114 0.000 0.833 248 D CB 0.030 40.871 40.800 0.068 0.000 0.961 248 D HN 0.249 nan 8.370 nan 0.000 0.470 249 K N 0.715 121.178 120.400 0.105 0.000 2.009 249 K HA -0.095 4.225 4.320 0.000 0.000 0.210 249 K C 2.296 178.977 176.600 0.136 0.000 1.049 249 K CA 0.793 57.136 56.287 0.095 0.000 0.929 249 K CB -0.145 32.390 32.500 0.058 0.000 0.714 249 K HN 0.064 nan 8.250 nan 0.000 0.440 250 L N 0.666 121.982 121.223 0.155 0.000 2.131 250 L HA -0.187 4.153 4.340 0.000 0.000 0.210 250 L C 2.534 179.724 176.870 0.533 0.000 1.092 250 L CA 1.210 56.203 54.840 0.255 0.000 0.759 250 L CB -0.385 41.651 42.059 -0.039 0.000 0.903 250 L HN 0.202 nan 8.230 nan 0.000 0.435 251 K N 0.543 121.222 120.400 0.465 0.000 2.057 251 K HA -0.123 4.197 4.320 0.000 0.000 0.206 251 K C 1.835 178.655 176.600 0.367 0.000 1.050 251 K CA 1.334 57.826 56.287 0.342 0.000 0.935 251 K CB -0.054 32.497 32.500 0.085 0.000 0.715 251 K HN 0.228 nan 8.250 nan 0.000 0.439 252 N N 0.731 119.647 118.700 0.360 0.000 2.270 252 N HA -0.149 4.591 4.740 0.000 0.000 0.181 252 N C 1.521 177.183 175.510 0.252 0.000 1.016 252 N CA 1.028 54.341 53.050 0.437 0.000 0.870 252 N CB -0.122 38.556 38.487 0.317 0.000 0.979 252 N HN 0.341 nan 8.380 nan 0.000 0.431 253 K N 0.160 120.638 120.400 0.131 0.000 2.057 253 K HA -0.122 4.198 4.320 0.000 0.000 0.207 253 K C 1.311 177.769 176.600 -0.237 0.000 1.049 253 K CA 1.139 57.348 56.287 -0.130 0.000 0.931 253 K CB -0.086 32.230 32.500 -0.307 0.000 0.714 253 K HN 0.165 nan 8.250 nan 0.000 0.440 254 W N -1.111 120.331 121.300 0.236 0.000 2.942 254 W HA 0.124 4.784 4.660 0.000 0.000 0.263 254 W C 1.808 178.385 176.519 0.097 0.000 1.296 254 W CA -0.768 56.675 57.345 0.164 0.000 1.504 254 W CB 0.177 29.742 29.460 0.175 0.000 1.096 254 W HN 0.159 nan 8.180 nan 0.000 0.639 255 W N -1.865 119.399 121.300 -0.060 0.000 3.008 255 W HA -0.030 4.630 4.660 0.000 0.000 0.259 255 W C 1.650 177.874 176.519 -0.490 0.000 1.045 255 W CA 0.648 57.757 57.345 -0.394 0.000 1.814 255 W CB -0.791 28.000 29.460 -1.115 0.000 1.089 255 W HN -0.151 nan 8.180 nan 0.000 0.606 256 Y N 0.779 121.298 120.300 0.365 0.000 2.301 256 Y HA -0.055 4.495 4.550 0.000 0.000 0.295 256 Y C 2.062 178.027 175.900 0.108 0.000 1.119 256 Y CA 0.684 58.901 58.100 0.195 0.000 1.162 256 Y CB -1.173 37.381 38.460 0.158 0.000 1.046 256 Y HN -0.185 nan 8.280 nan 0.000 0.538 257 D N 0.245 120.749 120.400 0.173 0.000 2.178 257 D HA -0.100 4.540 4.640 0.000 0.000 0.202 257 D C 1.729 178.043 176.300 0.023 0.000 0.974 257 D CA 0.972 55.015 54.000 0.072 0.000 0.841 257 D CB -0.041 40.767 40.800 0.012 0.000 0.953 257 D HN 0.190 nan 8.370 nan 0.000 0.478 258 K N 0.718 121.129 120.400 0.018 0.000 2.305 258 K HA 0.088 4.408 4.320 0.000 0.000 0.199 258 K C 1.221 177.821 176.600 -0.000 0.000 1.047 258 K CA 0.004 56.297 56.287 0.010 0.000 0.976 258 K CB -0.465 32.076 32.500 0.067 0.000 0.765 258 K HN 0.042 nan 8.250 nan 0.000 0.474 259 G N 2.032 110.835 108.800 0.005 0.000 2.238 259 G HA2 -0.158 3.802 3.960 0.000 0.000 0.234 259 G HA3 -0.158 3.802 3.960 0.000 0.000 0.234 259 G C 0.157 175.045 174.900 -0.020 0.000 1.181 259 G CA 0.003 45.092 45.100 -0.019 0.000 0.871 259 G HN 0.286 nan 8.290 nan 0.000 0.490 260 E N 0.644 120.814 120.200 -0.049 0.000 2.526 260 E HA 0.115 4.465 4.350 0.000 0.000 0.208 260 E C 0.495 177.083 176.600 -0.021 0.000 0.997 260 E CA -0.367 56.014 56.400 -0.033 0.000 0.961 260 E CB 0.504 30.176 29.700 -0.047 0.000 1.030 260 E HN 0.430 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.591 118.600 -0.015 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 261 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568