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 1ffo_1_D DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.114 177.300 -0.311 0.000 1.155 2 P CA 0.000 62.879 63.100 -0.368 0.000 0.800 2 P CB 0.000 31.568 31.700 -0.219 0.000 0.726 3 H N 1.299 120.274 119.070 -0.157 0.000 3.025 3 H HA 0.384 4.941 4.556 0.001 0.000 0.365 3 H C 0.774 176.084 175.328 -0.031 0.000 1.204 3 H CA 1.178 57.166 56.048 -0.100 0.000 1.406 3 H CB 0.509 30.199 29.762 -0.121 0.000 1.355 3 H HN 0.418 nan 8.280 nan 0.000 0.610 4 S N 0.349 116.135 115.700 0.142 0.000 2.611 4 S HA 0.536 5.007 4.470 0.001 0.000 0.268 4 S C -0.780 173.904 174.600 0.141 0.000 1.156 4 S CA -1.132 57.140 58.200 0.121 0.000 0.817 4 S CB 2.518 65.755 63.200 0.061 0.000 1.122 4 S HN 0.640 nan 8.310 nan 0.000 0.466 5 M N 1.488 121.197 119.600 0.182 0.000 2.324 5 M HA 0.654 5.135 4.480 0.001 0.000 0.288 5 M C -1.915 174.566 176.300 0.303 0.000 1.097 5 M CA -0.313 55.137 55.300 0.250 0.000 0.928 5 M CB 1.693 34.497 32.600 0.340 0.000 1.648 5 M HN 0.833 nan 8.290 nan 0.000 0.460 6 R N 2.932 123.612 120.500 0.300 0.000 2.836 6 R HA 0.544 4.885 4.340 0.001 0.000 0.269 6 R C -2.078 174.426 176.300 0.340 0.000 1.010 6 R CA -0.624 55.695 56.100 0.365 0.000 0.930 6 R CB 1.924 32.377 30.300 0.255 0.000 1.218 6 R HN 0.794 nan 8.270 nan 0.000 0.473 7 Y N 0.836 121.419 120.300 0.471 0.000 2.333 7 Y HA 0.379 4.930 4.550 0.001 0.000 0.324 7 Y C -0.736 175.505 175.900 0.568 0.000 1.033 7 Y CA -0.544 57.805 58.100 0.415 0.000 1.224 7 Y CB 1.214 39.845 38.460 0.284 0.000 1.120 7 Y HN 0.311 nan 8.280 nan 0.000 0.457 8 F N 2.908 123.032 119.950 0.291 0.000 2.390 8 F HA 0.383 4.910 4.527 0.001 0.000 0.361 8 F C 0.267 176.140 175.800 0.122 0.000 1.124 8 F CA -1.412 56.714 58.000 0.210 0.000 1.149 8 F CB 0.796 39.947 39.000 0.251 0.000 1.160 8 F HN 0.397 nan 8.300 nan 0.000 0.501 9 E N 1.597 121.930 120.200 0.220 0.000 2.183 9 E HA 0.657 5.008 4.350 0.001 0.000 0.271 9 E C -0.798 175.784 176.600 -0.030 0.000 0.919 9 E CA -0.799 55.598 56.400 -0.006 0.000 0.781 9 E CB 2.131 31.826 29.700 -0.010 0.000 1.140 9 E HN 0.385 nan 8.360 nan 0.000 0.402 10 T N 0.873 115.310 114.554 -0.194 0.000 2.912 10 T HA 0.673 5.024 4.350 0.001 0.000 0.299 10 T C -1.223 173.435 174.700 -0.069 0.000 1.052 10 T CA -0.834 61.243 62.100 -0.038 0.000 0.996 10 T CB 1.638 70.515 68.868 0.014 0.000 1.070 10 T HN 0.495 nan 8.240 nan 0.000 0.465 11 A N 1.986 124.900 122.820 0.157 0.000 2.385 11 A HA 0.793 5.113 4.320 0.001 0.000 0.290 11 A C -0.842 176.890 177.584 0.246 0.000 1.094 11 A CA -0.786 51.401 52.037 0.251 0.000 0.729 11 A CB 1.335 20.618 19.000 0.472 0.000 1.194 11 A HN 0.889 nan 8.150 nan 0.000 0.442 12 V N 3.268 123.285 119.914 0.171 0.000 2.604 12 V HA 0.832 4.952 4.120 0.001 0.000 0.305 12 V C -0.043 176.124 176.094 0.122 0.000 1.043 12 V CA 0.084 62.467 62.300 0.138 0.000 0.888 12 V CB 1.975 33.846 31.823 0.080 0.000 0.995 12 V HN 1.387 nan 8.190 nan 0.000 0.429 13 S N 6.604 122.377 115.700 0.122 0.000 2.508 13 S HA 0.851 5.321 4.470 0.001 0.000 0.284 13 S C -0.483 174.138 174.600 0.036 0.000 1.192 13 S CA -0.846 57.413 58.200 0.099 0.000 1.070 13 S CB 1.434 64.723 63.200 0.149 0.000 1.004 13 S HN 0.897 nan 8.310 nan 0.000 0.493 14 R N 1.309 121.825 120.500 0.027 0.000 2.744 14 R HA 0.624 4.964 4.340 0.001 0.000 0.279 14 R C -3.108 173.193 176.300 0.001 0.000 0.977 14 R CA -2.002 54.096 56.100 -0.003 0.000 0.906 14 R CB 0.610 30.910 30.300 -0.000 0.000 1.197 14 R HN 0.412 nan 8.270 nan 0.000 0.463 15 P HA 0.289 nan 4.420 nan 0.000 0.266 15 P C -0.206 177.094 177.300 0.001 0.000 1.195 15 P CA 0.355 63.452 63.100 -0.005 0.000 0.768 15 P CB 0.813 32.504 31.700 -0.015 0.000 0.838 16 G N 0.635 109.438 108.800 0.006 0.000 2.334 16 G HA2 -0.079 3.881 3.960 0.001 0.000 0.315 16 G HA3 -0.079 3.881 3.960 0.001 0.000 0.315 16 G C -0.068 174.838 174.900 0.010 0.000 1.284 16 G CA -0.743 44.361 45.100 0.006 0.000 0.985 16 G HN 0.385 nan 8.290 nan 0.000 0.504 17 L N -0.107 121.121 121.223 0.009 0.000 2.529 17 L HA 0.302 4.642 4.340 0.001 0.000 0.223 17 L C 1.134 178.013 176.870 0.015 0.000 1.113 17 L CA 0.252 55.099 54.840 0.011 0.000 0.861 17 L CB -0.042 42.022 42.059 0.008 0.000 1.012 17 L HN 0.470 nan 8.230 nan 0.000 0.461 18 E N 1.528 121.737 120.200 0.016 0.000 2.360 18 E HA 0.028 4.378 4.350 0.001 0.000 0.269 18 E C 0.073 176.692 176.600 0.032 0.000 1.022 18 E CA 0.052 56.465 56.400 0.021 0.000 0.887 18 E CB 0.596 30.307 29.700 0.019 0.000 0.990 18 E HN 0.041 nan 8.360 nan 0.000 0.426 19 E N 4.283 124.506 120.200 0.038 0.000 2.392 19 E HA 0.127 4.477 4.350 0.001 0.000 0.259 19 E C -1.936 174.706 176.600 0.069 0.000 1.108 19 E CA -1.784 54.648 56.400 0.052 0.000 0.916 19 E CB 0.459 30.192 29.700 0.054 0.000 0.989 19 E HN 0.328 nan 8.360 nan 0.000 0.432 20 P HA 0.004 nan 4.420 nan 0.000 0.269 20 P C -0.749 176.630 177.300 0.131 0.000 1.209 20 P CA 0.224 63.391 63.100 0.113 0.000 0.776 20 P CB 0.470 32.258 31.700 0.147 0.000 0.876 21 R N 2.075 122.645 120.500 0.117 0.000 2.438 21 R HA 0.205 4.546 4.340 0.001 0.000 0.287 21 R C -1.032 175.374 176.300 0.177 0.000 1.077 21 R CA -0.318 55.852 56.100 0.117 0.000 1.034 21 R CB 0.098 30.434 30.300 0.061 0.000 0.993 21 R HN 0.492 nan 8.270 nan 0.000 0.459 22 Y N 5.512 125.848 120.300 0.060 0.000 2.350 22 Y HA 0.487 5.038 4.550 0.001 0.000 0.338 22 Y C -1.226 174.718 175.900 0.073 0.000 0.961 22 Y CA -0.903 57.221 58.100 0.040 0.000 1.100 22 Y CB 1.002 39.497 38.460 0.058 0.000 1.179 22 Y HN 0.465 nan 8.280 nan 0.000 0.454 23 I N 5.438 125.640 120.570 -0.613 0.000 2.499 23 I HA 0.334 4.504 4.170 0.001 0.000 0.288 23 I C -0.863 174.896 176.117 -0.597 0.000 1.048 23 I CA -0.733 60.293 61.300 -0.456 0.000 1.062 23 I CB 2.050 39.938 38.000 -0.187 0.000 1.238 23 I HN 0.583 nan 8.210 nan 0.000 0.426 24 S N 5.796 121.246 115.700 -0.417 0.000 2.502 24 S HA 0.755 5.226 4.470 0.001 0.000 0.304 24 S C -1.052 173.564 174.600 0.027 0.000 1.097 24 S CA -0.434 57.662 58.200 -0.174 0.000 1.045 24 S CB 1.467 64.626 63.200 -0.069 0.000 1.019 24 S HN 0.313 nan 8.310 nan 0.000 0.481 25 V N 4.016 123.966 119.914 0.060 0.000 2.531 25 V HA 0.737 4.858 4.120 0.001 0.000 0.301 25 V C 0.765 176.660 176.094 -0.330 0.000 1.034 25 V CA -0.539 61.681 62.300 -0.132 0.000 0.865 25 V CB 1.638 33.366 31.823 -0.158 0.000 0.995 25 V HN 0.991 nan 8.190 nan 0.000 0.424 26 G N 3.095 111.517 108.800 -0.630 0.000 2.371 26 G HA2 0.678 4.639 3.960 0.001 0.000 0.326 26 G HA3 0.678 4.639 3.960 0.001 0.000 0.326 26 G C -1.675 172.926 174.900 -0.499 0.000 1.127 26 G CA -0.284 44.288 45.100 -0.879 0.000 0.885 26 G HN 0.498 nan 8.290 nan 0.000 0.477 27 Y N -0.022 120.342 120.300 0.107 0.000 2.492 27 Y HA 0.527 5.078 4.550 0.001 0.000 0.346 27 Y C -0.285 175.636 175.900 0.035 0.000 0.997 27 Y CA -0.968 57.225 58.100 0.156 0.000 1.025 27 Y CB 2.848 41.239 38.460 -0.115 0.000 1.263 27 Y HN 0.355 nan 8.280 nan 0.000 0.454 28 V N 2.899 122.842 119.914 0.048 0.000 2.409 28 V HA 0.273 4.394 4.120 0.001 0.000 0.290 28 V C -0.962 175.181 176.094 0.081 0.000 1.017 28 V CA -1.125 61.136 62.300 -0.067 0.000 0.841 28 V CB 1.252 32.906 31.823 -0.282 0.000 1.003 28 V HN 0.908 nan 8.190 nan 0.000 0.426 29 D N 4.903 125.353 120.400 0.083 0.000 2.697 29 D HA -0.187 4.454 4.640 0.001 0.000 0.238 29 D C 0.967 177.317 176.300 0.083 0.000 1.152 29 D CA 1.145 55.192 54.000 0.078 0.000 0.666 29 D CB -0.859 39.997 40.800 0.094 0.000 1.037 29 D HN 0.824 nan 8.370 nan 0.000 0.423 30 N N -2.550 116.189 118.700 0.064 0.000 2.929 30 N HA -0.264 4.476 4.740 0.001 0.000 0.234 30 N C 0.312 175.949 175.510 0.211 0.000 0.908 30 N CA 1.742 54.812 53.050 0.033 0.000 0.993 30 N CB -0.591 37.888 38.487 -0.013 0.000 1.075 30 N HN 0.501 nan 8.380 nan 0.000 0.603 31 K N 2.476 123.058 120.400 0.304 0.000 2.183 31 K HA 0.306 4.626 4.320 0.001 0.000 0.274 31 K C -0.184 176.646 176.600 0.383 0.000 1.009 31 K CA -0.393 56.120 56.287 0.378 0.000 0.888 31 K CB 0.921 33.647 32.500 0.376 0.000 1.078 31 K HN 0.162 nan 8.250 nan 0.000 0.459 32 E N 3.616 123.971 120.200 0.258 0.000 2.376 32 E HA 0.033 4.384 4.350 0.001 0.000 0.266 32 E C -0.327 176.299 176.600 0.042 0.000 1.009 32 E CA 0.039 56.379 56.400 -0.100 0.000 0.902 32 E CB 0.244 29.826 29.700 -0.196 0.000 0.972 32 E HN 0.649 nan 8.360 nan 0.000 0.439 33 F N 3.372 123.124 119.950 -0.330 0.000 2.876 33 F HA 0.250 4.777 4.527 0.001 0.000 0.344 33 F C -0.700 174.932 175.800 -0.279 0.000 1.029 33 F CA -0.361 57.401 58.000 -0.396 0.000 1.154 33 F CB 0.125 38.782 39.000 -0.571 0.000 1.040 33 F HN 0.131 nan 8.300 nan 0.000 0.576 34 V N -0.417 119.032 119.914 -0.775 0.000 2.969 34 V HA 0.743 4.864 4.120 0.001 0.000 0.304 34 V C -0.981 174.994 176.094 -0.199 0.000 1.192 34 V CA -1.069 60.973 62.300 -0.430 0.000 0.962 34 V CB 1.943 33.423 31.823 -0.572 0.000 1.045 34 V HN 0.523 nan 8.190 nan 0.000 0.428 35 R N 2.734 123.274 120.500 0.067 0.000 2.707 35 R HA 0.793 5.133 4.340 0.001 0.000 0.272 35 R C -2.556 173.781 176.300 0.062 0.000 1.011 35 R CA -0.628 55.494 56.100 0.038 0.000 0.893 35 R CB 2.555 32.800 30.300 -0.091 0.000 1.233 35 R HN 0.934 nan 8.270 nan 0.000 0.464 36 F N 2.792 122.578 119.950 -0.274 0.000 2.588 36 F HA 0.413 4.940 4.527 0.001 0.000 0.318 36 F C -1.717 173.903 175.800 -0.300 0.000 1.155 36 F CA -0.694 57.052 58.000 -0.423 0.000 0.967 36 F CB 1.880 40.310 39.000 -0.951 0.000 1.236 36 F HN 0.451 nan 8.300 nan 0.000 0.455 37 D N 2.968 122.988 120.400 -0.632 0.000 2.629 37 D HA 0.203 4.844 4.640 0.001 0.000 0.250 37 D C 0.431 176.434 176.300 -0.496 0.000 1.126 37 D CA -0.003 53.770 54.000 -0.378 0.000 0.852 37 D CB 2.359 43.004 40.800 -0.259 0.000 1.335 37 D HN 0.585 nan 8.370 nan 0.000 0.518 38 S N 2.050 117.671 115.700 -0.131 0.000 2.522 38 S HA -0.079 4.392 4.470 0.001 0.000 0.227 38 S C 0.850 175.406 174.600 -0.074 0.000 0.986 38 S CA 0.420 58.601 58.200 -0.032 0.000 0.929 38 S CB 0.227 63.555 63.200 0.214 0.000 0.769 38 S HN 0.330 nan 8.310 nan 0.000 0.529 39 D N 2.091 122.434 120.400 -0.095 0.000 2.340 39 D HA 0.407 5.048 4.640 0.001 0.000 0.220 39 D C 0.950 177.185 176.300 -0.108 0.000 1.039 39 D CA 0.330 54.285 54.000 -0.075 0.000 0.866 39 D CB 0.061 40.825 40.800 -0.058 0.000 0.913 39 D HN 0.594 nan 8.370 nan 0.000 0.523 40 A N 0.404 123.120 122.820 -0.172 0.000 2.366 40 A HA 0.059 4.380 4.320 0.001 0.000 0.250 40 A C 1.477 178.986 177.584 -0.125 0.000 1.099 40 A CA -0.138 51.797 52.037 -0.170 0.000 0.794 40 A CB 0.392 19.243 19.000 -0.249 0.000 1.056 40 A HN 0.085 nan 8.150 nan 0.000 0.499 41 E N -0.287 119.850 120.200 -0.105 0.000 2.152 41 E HA -0.124 4.226 4.350 0.001 0.000 0.192 41 E C 0.163 176.717 176.600 -0.077 0.000 0.983 41 E CA 1.001 57.355 56.400 -0.076 0.000 0.818 41 E CB 0.110 29.771 29.700 -0.066 0.000 0.758 41 E HN 0.593 nan 8.360 nan 0.000 0.467 42 N N 0.648 119.287 118.700 -0.101 0.000 2.690 42 N HA 0.152 4.892 4.740 0.001 0.000 0.255 42 N C -2.835 172.589 175.510 -0.144 0.000 1.195 42 N CA -1.940 51.056 53.050 -0.090 0.000 0.790 42 N CB 1.138 39.584 38.487 -0.067 0.000 1.216 42 N HN -0.084 nan 8.380 nan 0.000 0.528 43 P HA 0.054 nan 4.420 nan 0.000 0.258 43 P C -0.444 176.728 177.300 -0.213 0.000 1.172 43 P CA 0.397 63.269 63.100 -0.380 0.000 0.762 43 P CB 0.719 32.272 31.700 -0.246 0.000 0.764 44 R N 2.424 122.720 120.500 -0.339 0.000 2.687 44 R HA 0.255 4.596 4.340 0.001 0.000 0.265 44 R C -1.102 175.272 176.300 0.123 0.000 1.048 44 R CA -0.755 55.388 56.100 0.071 0.000 0.884 44 R CB 1.094 31.416 30.300 0.035 0.000 1.258 44 R HN 0.254 nan 8.270 nan 0.000 0.469 45 Y N 1.575 122.120 120.300 0.408 0.000 2.425 45 Y HA 0.171 4.721 4.550 0.001 0.000 0.331 45 Y C 0.238 176.218 175.900 0.134 0.000 1.157 45 Y CA 0.806 59.132 58.100 0.377 0.000 1.372 45 Y CB 0.959 39.694 38.460 0.459 0.000 1.253 45 Y HN 0.423 nan 8.280 nan 0.000 0.536 46 E N 4.548 124.843 120.200 0.158 0.000 2.369 46 E HA 0.393 4.744 4.350 0.001 0.000 0.270 46 E C -2.753 173.713 176.600 -0.223 0.000 0.909 46 E CA -2.498 53.733 56.400 -0.282 0.000 0.775 46 E CB 1.779 31.326 29.700 -0.254 0.000 1.270 46 E HN 0.292 nan 8.360 nan 0.000 0.445 47 P HA 0.078 nan 4.420 nan 0.000 0.267 47 P C -0.186 177.015 177.300 -0.166 0.000 1.209 47 P CA -0.018 62.992 63.100 -0.151 0.000 0.763 47 P CB 0.578 32.164 31.700 -0.191 0.000 0.816 48 R N 1.830 122.224 120.500 -0.177 0.000 2.535 48 R HA 0.520 4.861 4.340 0.001 0.000 0.323 48 R C -0.122 176.056 176.300 -0.203 0.000 0.979 48 R CA -0.135 55.858 56.100 -0.177 0.000 1.120 48 R CB 0.713 30.907 30.300 -0.178 0.000 1.306 48 R HN 0.466 nan 8.270 nan 0.000 0.540 49 A N 1.003 123.629 122.820 -0.324 0.000 2.547 49 A HA 0.511 4.832 4.320 0.001 0.000 0.297 49 A C -2.160 175.157 177.584 -0.444 0.000 1.056 49 A CA -1.081 50.683 52.037 -0.455 0.000 0.688 49 A CB 1.831 20.254 19.000 -0.961 0.000 1.282 49 A HN -0.169 nan 8.150 nan 0.000 0.400 50 P HA -0.181 nan 4.420 nan 0.000 0.216 50 P C 1.377 178.686 177.300 0.015 0.000 1.153 50 P CA 1.874 64.944 63.100 -0.051 0.000 0.858 50 P CB -0.236 31.503 31.700 0.066 0.000 0.789 51 W N -0.768 120.577 121.300 0.075 0.000 2.364 51 W HA -0.042 4.618 4.660 0.001 0.000 0.281 51 W C 1.421 178.000 176.519 0.100 0.000 1.219 51 W CA 0.416 57.808 57.345 0.078 0.000 1.220 51 W CB -1.940 27.560 29.460 0.068 0.000 1.127 51 W HN -0.115 nan 8.180 nan 0.000 0.556 52 M N 1.506 121.063 119.600 -0.072 0.000 2.700 52 M HA -0.064 4.417 4.480 0.001 0.000 0.249 52 M C 0.883 177.309 176.300 0.210 0.000 1.082 52 M CA 0.926 56.247 55.300 0.035 0.000 1.077 52 M CB -1.177 31.375 32.600 -0.079 0.000 1.477 52 M HN 0.174 nan 8.290 nan 0.000 0.529 53 E N -0.511 119.784 120.200 0.158 0.000 2.359 53 E HA -0.083 4.267 4.350 0.001 0.000 0.187 53 E C 1.288 177.995 176.600 0.178 0.000 1.081 53 E CA -0.007 56.501 56.400 0.179 0.000 0.929 53 E CB 0.065 29.817 29.700 0.086 0.000 1.086 53 E HN 0.363 nan 8.360 nan 0.000 0.462 54 Q N 0.668 120.574 119.800 0.177 0.000 2.350 54 Q HA 0.022 4.363 4.340 0.001 0.000 0.225 54 Q C 0.041 176.116 176.000 0.125 0.000 0.878 54 Q CA 0.276 56.164 55.803 0.142 0.000 0.935 54 Q CB 0.670 29.492 28.738 0.140 0.000 1.099 54 Q HN -0.005 nan 8.270 nan 0.000 0.527 55 E N 0.440 120.709 120.200 0.114 0.000 2.344 55 E HA 0.269 4.619 4.350 0.001 0.000 0.270 55 E C -0.010 176.703 176.600 0.189 0.000 1.021 55 E CA 0.195 56.596 56.400 0.002 0.000 0.887 55 E CB 0.810 30.226 29.700 -0.472 0.000 0.997 55 E HN 0.359 nan 8.360 nan 0.000 0.429 56 G N 3.072 111.968 108.800 0.160 0.000 2.616 56 G HA2 0.170 4.130 3.960 0.001 0.000 0.268 56 G HA3 0.170 4.130 3.960 0.001 0.000 0.268 56 G C -1.632 173.468 174.900 0.333 0.000 1.213 56 G CA -0.999 44.237 45.100 0.228 0.000 0.926 56 G HN 0.296 nan 8.290 nan 0.000 0.523 57 P HA -0.101 nan 4.420 nan 0.000 0.218 57 P C 1.822 179.294 177.300 0.287 0.000 1.148 57 P CA 1.337 64.658 63.100 0.368 0.000 0.822 57 P CB 0.234 32.072 31.700 0.230 0.000 0.784 58 E N -0.526 119.794 120.200 0.200 0.000 2.204 58 E HA -0.231 4.119 4.350 0.001 0.000 0.194 58 E C 1.943 178.604 176.600 0.102 0.000 0.989 58 E CA 1.287 57.771 56.400 0.140 0.000 0.824 58 E CB -1.498 28.273 29.700 0.119 0.000 0.756 58 E HN 0.348 nan 8.360 nan 0.000 0.477 59 Y N 0.419 120.703 120.300 -0.026 0.000 2.133 59 Y HA -0.138 4.413 4.550 0.001 0.000 0.287 59 Y C 1.968 177.716 175.900 -0.252 0.000 1.134 59 Y CA 1.955 59.939 58.100 -0.193 0.000 1.133 59 Y CB -0.648 37.611 38.460 -0.335 0.000 0.987 59 Y HN -0.040 nan 8.280 nan 0.000 0.502 60 W N 0.715 122.126 121.300 0.185 0.000 2.355 60 W HA -0.158 4.502 4.660 0.001 0.000 0.309 60 W C 2.503 179.033 176.519 0.019 0.000 1.206 60 W CA 1.413 58.817 57.345 0.098 0.000 1.284 60 W CB -0.571 28.998 29.460 0.182 0.000 1.145 60 W HN 0.132 nan 8.180 nan 0.000 0.502 61 E N 0.891 121.231 120.200 0.232 0.000 2.077 61 E HA -0.213 4.138 4.350 0.001 0.000 0.193 61 E C 2.098 178.721 176.600 0.038 0.000 0.989 61 E CA 1.534 58.019 56.400 0.141 0.000 0.800 61 E CB -0.306 29.466 29.700 0.120 0.000 0.746 61 E HN 0.118 nan 8.360 nan 0.000 0.452 62 R N 0.007 120.469 120.500 -0.063 0.000 2.070 62 R HA -0.125 4.216 4.340 0.001 0.000 0.232 62 R C 2.187 178.368 176.300 -0.199 0.000 1.138 62 R CA 1.674 57.689 56.100 -0.143 0.000 0.936 62 R CB -0.173 30.000 30.300 -0.212 0.000 0.839 62 R HN 0.192 nan 8.270 nan 0.000 0.429 63 E N -0.249 119.731 120.200 -0.367 0.000 2.085 63 E HA -0.173 4.178 4.350 0.001 0.000 0.194 63 E C 1.991 178.643 176.600 0.087 0.000 0.994 63 E CA 1.656 57.855 56.400 -0.335 0.000 0.801 63 E CB -0.428 28.848 29.700 -0.707 0.000 0.743 63 E HN 0.364 nan 8.360 nan 0.000 0.453 64 T N 1.804 116.492 114.554 0.224 0.000 2.699 64 T HA -0.163 4.187 4.350 0.001 0.000 0.268 64 T C 1.803 176.548 174.700 0.075 0.000 1.036 64 T CA 1.185 63.452 62.100 0.278 0.000 1.147 64 T CB -0.057 68.991 68.868 0.299 0.000 0.862 64 T HN 0.101 nan 8.240 nan 0.000 0.446 65 Q N 0.845 120.663 119.800 0.030 0.000 2.124 65 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 65 Q C 2.307 178.268 176.000 -0.065 0.000 0.977 65 Q CA 1.245 57.039 55.803 -0.015 0.000 0.850 65 Q CB -0.208 28.521 28.738 -0.015 0.000 0.901 65 Q HN 0.555 nan 8.270 nan 0.000 0.429 66 K N 0.435 120.785 120.400 -0.084 0.000 2.057 66 K HA -0.075 4.246 4.320 0.001 0.000 0.207 66 K C 2.163 178.674 176.600 -0.149 0.000 1.049 66 K CA 1.067 57.285 56.287 -0.116 0.000 0.931 66 K CB -0.223 32.186 32.500 -0.151 0.000 0.714 66 K HN 0.119 nan 8.250 nan 0.000 0.440 67 A N 2.179 124.898 122.820 -0.168 0.000 1.859 67 A HA -0.291 4.030 4.320 0.001 0.000 0.218 67 A C 2.035 179.300 177.584 -0.531 0.000 1.209 67 A CA 2.135 53.862 52.037 -0.517 0.000 0.639 67 A CB -0.575 17.732 19.000 -1.155 0.000 0.835 67 A HN 0.122 nan 8.150 nan 0.000 0.450 68 K N -0.569 119.643 120.400 -0.312 0.000 2.089 68 K HA -0.140 4.180 4.320 0.001 0.000 0.210 68 K C 1.956 178.463 176.600 -0.156 0.000 1.048 68 K CA 1.582 57.773 56.287 -0.160 0.000 0.926 68 K CB -0.812 31.667 32.500 -0.035 0.000 0.714 68 K HN 0.516 nan 8.250 nan 0.000 0.448 69 G N -0.041 108.680 108.800 -0.131 0.000 2.402 69 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 69 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 69 G C 1.308 176.186 174.900 -0.038 0.000 1.162 69 G CA 0.324 45.386 45.100 -0.064 0.000 0.777 69 G HN 0.204 nan 8.290 nan 0.000 0.539 70 Q N 0.337 120.049 119.800 -0.147 0.000 2.124 70 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 70 Q C 2.318 178.243 176.000 -0.125 0.000 0.977 70 Q CA 1.088 56.849 55.803 -0.070 0.000 0.850 70 Q CB -0.372 28.244 28.738 -0.203 0.000 0.901 70 Q HN 0.646 nan 8.270 nan 0.000 0.429 71 E N 0.219 120.066 120.200 -0.589 0.000 2.033 71 E HA -0.231 4.119 4.350 0.001 0.000 0.199 71 E C 2.031 178.633 176.600 0.002 0.000 1.011 71 E CA 1.165 57.296 56.400 -0.449 0.000 0.815 71 E CB 0.197 29.713 29.700 -0.307 0.000 0.755 71 E HN 0.276 nan 8.360 nan 0.000 0.451 72 Q N -0.436 119.377 119.800 0.023 0.000 2.096 72 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 72 Q C 1.785 177.865 176.000 0.133 0.000 0.982 72 Q CA 1.413 57.256 55.803 0.068 0.000 0.850 72 Q CB -0.758 28.004 28.738 0.041 0.000 0.901 72 Q HN 0.494 nan 8.270 nan 0.000 0.422 73 W N 0.126 121.441 121.300 0.024 0.000 2.342 73 W HA -0.221 4.439 4.660 0.001 0.000 0.297 73 W C 1.612 178.143 176.519 0.021 0.000 1.213 73 W CA 1.254 58.615 57.345 0.026 0.000 1.251 73 W CB -0.229 29.262 29.460 0.053 0.000 1.136 73 W HN 0.066 nan 8.180 nan 0.000 0.526 74 F N 0.144 120.335 119.950 0.403 0.000 2.234 74 F HA -0.026 4.502 4.527 0.001 0.000 0.296 74 F C 2.564 178.428 175.800 0.106 0.000 1.089 74 F CA 1.733 59.941 58.000 0.348 0.000 1.343 74 F CB -1.132 38.115 39.000 0.412 0.000 1.040 74 F HN -0.229 nan 8.300 nan 0.000 0.498 75 R N 0.828 121.471 120.500 0.239 0.000 2.073 75 R HA -0.126 4.214 4.340 0.001 0.000 0.234 75 R C 1.868 178.161 176.300 -0.013 0.000 1.134 75 R CA 1.983 58.150 56.100 0.111 0.000 0.952 75 R CB -1.199 29.153 30.300 0.085 0.000 0.850 75 R HN 0.154 nan 8.270 nan 0.000 0.433 76 V N 0.345 120.206 119.914 -0.089 0.000 2.307 76 V HA -0.203 3.918 4.120 0.001 0.000 0.245 76 V C 2.257 178.161 176.094 -0.317 0.000 1.045 76 V CA 2.219 64.400 62.300 -0.198 0.000 1.024 76 V CB -0.647 31.028 31.823 -0.246 0.000 0.651 76 V HN 0.421 nan 8.190 nan 0.000 0.449 77 S N -0.030 115.383 115.700 -0.477 0.000 2.399 77 S HA -0.149 4.322 4.470 0.001 0.000 0.231 77 S C 1.873 176.239 174.600 -0.391 0.000 1.022 77 S CA 1.209 59.054 58.200 -0.593 0.000 0.983 77 S CB -0.378 62.248 63.200 -0.957 0.000 0.803 77 S HN 0.335 nan 8.310 nan 0.000 0.480 78 L N 1.773 122.876 121.223 -0.200 0.000 2.046 78 L HA 0.023 4.364 4.340 0.001 0.000 0.208 78 L C 2.357 179.134 176.870 -0.155 0.000 1.077 78 L CA 1.628 56.415 54.840 -0.089 0.000 0.747 78 L CB -0.647 41.463 42.059 0.085 0.000 0.896 78 L HN 0.177 nan 8.230 nan 0.000 0.432 79 R N -0.830 119.572 120.500 -0.163 0.000 2.075 79 R HA -0.122 4.219 4.340 0.001 0.000 0.232 79 R C 1.885 178.009 176.300 -0.294 0.000 1.126 79 R CA 1.272 57.268 56.100 -0.174 0.000 0.963 79 R CB -0.159 30.058 30.300 -0.139 0.000 0.858 79 R HN 0.458 nan 8.270 nan 0.000 0.435 80 N N 0.697 119.150 118.700 -0.411 0.000 2.289 80 N HA -0.135 4.606 4.740 0.001 0.000 0.184 80 N C 1.767 176.738 175.510 -0.898 0.000 1.016 80 N CA 0.924 53.580 53.050 -0.656 0.000 0.872 80 N CB -0.136 37.944 38.487 -0.680 0.000 0.973 80 N HN 0.220 nan 8.380 nan 0.000 0.433 81 L N 0.503 121.351 121.223 -0.624 0.000 2.056 81 L HA -0.064 4.277 4.340 0.001 0.000 0.207 81 L C 2.195 178.945 176.870 -0.199 0.000 1.078 81 L CA 0.698 55.241 54.840 -0.495 0.000 0.749 81 L CB -0.404 41.134 42.059 -0.868 0.000 0.901 81 L HN 0.112 nan 8.230 nan 0.000 0.433 82 L N -0.512 120.591 121.223 -0.199 0.000 2.043 82 L HA -0.202 4.138 4.340 0.001 0.000 0.212 82 L C 2.615 179.453 176.870 -0.055 0.000 1.075 82 L CA 1.511 56.297 54.840 -0.090 0.000 0.752 82 L CB -1.191 40.812 42.059 -0.092 0.000 0.891 82 L HN 0.369 nan 8.230 nan 0.000 0.432 83 G N -1.123 107.574 108.800 -0.172 0.000 2.421 83 G HA2 -0.277 3.684 3.960 0.001 0.000 0.216 83 G HA3 -0.277 3.684 3.960 0.001 0.000 0.216 83 G C 1.278 176.155 174.900 -0.037 0.000 1.171 83 G CA 0.458 45.475 45.100 -0.137 0.000 0.775 83 G HN 0.190 nan 8.290 nan 0.000 0.543 84 Y N 0.066 120.290 120.300 -0.128 0.000 2.114 84 Y HA -0.102 4.449 4.550 0.001 0.000 0.282 84 Y C 2.387 178.135 175.900 -0.253 0.000 1.165 84 Y CA 0.516 58.473 58.100 -0.238 0.000 1.148 84 Y CB -0.994 37.239 38.460 -0.378 0.000 0.972 84 Y HN 0.319 nan 8.280 nan 0.000 0.504 85 Y N -0.383 119.988 120.300 0.118 0.000 2.490 85 Y HA 0.086 4.636 4.550 0.001 0.000 0.281 85 Y C 1.087 177.020 175.900 0.055 0.000 1.174 85 Y CA 0.257 58.413 58.100 0.093 0.000 1.295 85 Y CB -0.434 38.104 38.460 0.130 0.000 1.062 85 Y HN 0.215 nan 8.280 nan 0.000 0.522 86 N N 1.496 120.285 118.700 0.149 0.000 2.738 86 N HA -0.230 4.511 4.740 0.001 0.000 0.249 86 N C -0.648 174.920 175.510 0.098 0.000 1.047 86 N CA -0.049 53.055 53.050 0.090 0.000 0.707 86 N CB -0.595 37.936 38.487 0.074 0.000 0.937 86 N HN 0.523 nan 8.380 nan 0.000 0.545 87 Q N -0.064 119.795 119.800 0.097 0.000 2.185 87 Q HA 0.482 4.823 4.340 0.001 0.000 0.225 87 Q C -0.122 175.928 176.000 0.083 0.000 0.983 87 Q CA -0.440 55.418 55.803 0.092 0.000 0.950 87 Q CB 1.140 29.908 28.738 0.050 0.000 1.176 87 Q HN 0.178 nan 8.270 nan 0.000 0.510 88 S N -0.418 115.351 115.700 0.114 0.000 2.722 88 S HA 0.408 4.878 4.470 0.001 0.000 0.292 88 S C 0.381 175.055 174.600 0.124 0.000 1.135 88 S CA -0.366 57.891 58.200 0.094 0.000 1.003 88 S CB 1.452 64.695 63.200 0.072 0.000 1.067 88 S HN 0.725 nan 8.310 nan 0.000 0.546 89 A N 0.650 123.518 122.820 0.080 0.000 2.169 89 A HA 0.274 4.594 4.320 0.001 0.000 0.212 89 A C 1.598 179.217 177.584 0.058 0.000 1.153 89 A CA 0.792 52.874 52.037 0.074 0.000 0.756 89 A CB -0.636 18.391 19.000 0.044 0.000 0.813 89 A HN 0.833 nan 8.150 nan 0.000 0.471 90 G N -0.748 108.077 108.800 0.043 0.000 3.314 90 G HA2 0.436 4.396 3.960 0.001 0.000 0.238 90 G HA3 0.436 4.396 3.960 0.001 0.000 0.238 90 G C 0.596 175.487 174.900 -0.016 0.000 1.184 90 G CA 0.625 45.733 45.100 0.015 0.000 0.806 90 G HN 0.655 nan 8.290 nan 0.000 0.536 91 G N -0.010 108.766 108.800 -0.041 0.000 3.135 91 G HA2 0.598 4.558 3.960 0.001 0.000 0.159 91 G HA3 0.598 4.558 3.960 0.001 0.000 0.159 91 G C -0.558 174.194 174.900 -0.247 0.000 1.244 91 G CA -0.026 44.983 45.100 -0.152 0.000 0.965 91 G HN 0.663 nan 8.290 nan 0.000 0.599 92 S N -0.908 114.520 115.700 -0.453 0.000 2.540 92 S HA 0.724 5.194 4.470 0.001 0.000 0.275 92 S C -1.433 172.773 174.600 -0.657 0.000 1.123 92 S CA -0.872 57.097 58.200 -0.386 0.000 0.907 92 S CB 1.981 65.075 63.200 -0.177 0.000 1.081 92 S HN 0.671 nan 8.310 nan 0.000 0.476 93 H N 0.443 119.507 119.070 -0.011 0.000 2.865 93 H HA 0.663 5.219 4.556 0.001 0.000 0.372 93 H C -0.880 174.446 175.328 -0.004 0.000 1.173 93 H CA -0.625 55.385 56.048 -0.064 0.000 1.147 93 H CB 2.207 31.972 29.762 0.004 0.000 1.805 93 H HN 0.682 nan 8.280 nan 0.000 0.553 94 T N 2.499 117.088 114.554 0.060 0.000 2.841 94 T HA 0.323 4.674 4.350 0.001 0.000 0.285 94 T C -0.736 174.097 174.700 0.223 0.000 0.991 94 T CA -0.609 61.561 62.100 0.117 0.000 0.966 94 T CB 1.262 70.159 68.868 0.048 0.000 0.962 94 T HN 0.176 nan 8.240 nan 0.000 0.438 95 L N 3.786 125.218 121.223 0.349 0.000 2.372 95 L HA 0.561 4.901 4.340 0.001 0.000 0.274 95 L C -0.804 176.361 176.870 0.492 0.000 0.988 95 L CA -0.232 54.883 54.840 0.459 0.000 0.833 95 L CB 1.602 43.951 42.059 0.485 0.000 1.236 95 L HN 0.635 nan 8.230 nan 0.000 0.410 96 Q N 3.282 123.338 119.800 0.425 0.000 2.348 96 Q HA 0.614 4.954 4.340 0.001 0.000 0.271 96 Q C -1.378 174.854 176.000 0.386 0.000 1.067 96 Q CA -0.647 55.369 55.803 0.355 0.000 0.839 96 Q CB 2.815 31.660 28.738 0.179 0.000 1.354 96 Q HN 0.628 nan 8.270 nan 0.000 0.447 97 Q N 1.888 121.856 119.800 0.280 0.000 2.359 97 Q HA 0.602 4.943 4.340 0.001 0.000 0.274 97 Q C -1.725 174.237 176.000 -0.063 0.000 1.074 97 Q CA -0.515 55.314 55.803 0.044 0.000 0.810 97 Q CB 1.958 30.789 28.738 0.155 0.000 1.342 97 Q HN 0.638 nan 8.270 nan 0.000 0.427 98 M N 2.350 121.840 119.600 -0.184 0.000 2.267 98 M HA 0.420 4.900 4.480 0.001 0.000 0.289 98 M C -1.312 174.995 176.300 0.012 0.000 1.043 98 M CA -0.499 54.742 55.300 -0.099 0.000 0.928 98 M CB 2.410 34.840 32.600 -0.285 0.000 1.613 98 M HN 0.740 nan 8.290 nan 0.000 0.450 99 S N 1.825 117.644 115.700 0.199 0.000 2.537 99 S HA 1.034 5.504 4.470 0.001 0.000 0.270 99 S C -0.719 174.135 174.600 0.423 0.000 1.142 99 S CA -0.282 58.073 58.200 0.259 0.000 0.870 99 S CB 2.496 65.789 63.200 0.156 0.000 1.112 99 S HN 1.142 nan 8.310 nan 0.000 0.466 100 G N -0.203 108.875 108.800 0.462 0.000 2.315 100 G HA2 0.506 4.466 3.960 0.001 0.000 0.294 100 G HA3 0.506 4.466 3.960 0.001 0.000 0.294 100 G C -0.998 174.159 174.900 0.428 0.000 1.300 100 G CA -0.060 45.314 45.100 0.458 0.000 0.843 100 G HN 2.091 nan 8.290 nan 0.000 0.527 101 c N -0.571 118.230 118.600 0.334 0.000 2.698 101 c HA 0.864 5.434 4.570 0.001 0.000 0.309 101 c C -1.139 173.103 174.090 0.253 0.000 1.186 101 c CA -1.314 55.193 56.329 0.296 0.000 1.474 101 c CB 1.669 44.281 42.510 0.170 0.000 2.020 101 c HN 0.689 nan 8.230 nan 0.000 0.474 102 D N 2.097 122.657 120.400 0.268 0.000 2.168 102 D HA 0.673 5.314 4.640 0.001 0.000 0.246 102 D C -0.417 175.962 176.300 0.130 0.000 1.050 102 D CA 0.053 54.165 54.000 0.187 0.000 0.857 102 D CB 1.915 42.842 40.800 0.211 0.000 1.169 102 D HN 0.606 nan 8.370 nan 0.000 0.453 103 L N 0.835 122.117 121.223 0.100 0.000 2.333 103 L HA 0.607 4.947 4.340 0.001 0.000 0.269 103 L C 1.137 177.998 176.870 -0.014 0.000 1.010 103 L CA -0.945 53.941 54.840 0.077 0.000 0.818 103 L CB 1.973 44.112 42.059 0.133 0.000 1.306 103 L HN 0.323 nan 8.230 nan 0.000 0.430 104 G N -0.409 108.364 108.800 -0.045 0.000 2.543 104 G HA2 0.264 4.225 3.960 0.001 0.000 0.290 104 G HA3 0.264 4.225 3.960 0.001 0.000 0.290 104 G C 0.879 175.621 174.900 -0.264 0.000 1.310 104 G CA 0.215 45.238 45.100 -0.128 0.000 1.025 104 G HN 0.715 nan 8.290 nan 0.000 0.502 105 S N -0.916 114.592 115.700 -0.319 0.000 2.447 105 S HA -0.124 4.346 4.470 0.001 0.000 0.233 105 S C 1.317 175.591 174.600 -0.542 0.000 1.006 105 S CA 1.520 59.442 58.200 -0.464 0.000 0.957 105 S CB -0.177 62.826 63.200 -0.329 0.000 0.773 105 S HN 0.622 nan 8.310 nan 0.000 0.507 106 D N -0.824 119.399 120.400 -0.294 0.000 2.319 106 D HA 0.037 4.677 4.640 0.001 0.000 0.230 106 D C 0.140 176.479 176.300 0.065 0.000 1.094 106 D CA -0.334 53.591 54.000 -0.124 0.000 0.856 106 D CB -1.127 39.669 40.800 -0.007 0.000 0.915 106 D HN 0.646 nan 8.370 nan 0.000 0.517 107 W N -0.723 120.595 121.300 0.029 0.000 2.589 107 W HA -0.278 4.383 4.660 0.001 0.000 0.272 107 W C 0.498 177.040 176.519 0.038 0.000 1.060 107 W CA -0.083 57.269 57.345 0.011 0.000 0.533 107 W CB -1.885 27.622 29.460 0.079 0.000 2.084 107 W HN 0.101 nan 8.180 nan 0.000 1.371 108 R N 1.704 122.312 120.500 0.179 0.000 2.357 108 R HA 0.499 4.839 4.340 0.001 0.000 0.296 108 R C 0.192 176.546 176.300 0.089 0.000 1.052 108 R CA -0.816 55.358 56.100 0.123 0.000 0.988 108 R CB 0.598 30.944 30.300 0.077 0.000 1.025 108 R HN 0.043 nan 8.270 nan 0.000 0.469 109 L N 5.756 127.029 121.223 0.084 0.000 2.462 109 L HA 0.041 4.382 4.340 0.001 0.000 0.272 109 L C -0.038 176.861 176.870 0.048 0.000 1.166 109 L CA 0.403 55.286 54.840 0.071 0.000 0.880 109 L CB 0.649 42.743 42.059 0.059 0.000 1.142 109 L HN 0.793 nan 8.230 nan 0.000 0.473 110 L N 4.194 125.448 121.223 0.052 0.000 2.269 110 L HA 0.323 4.664 4.340 0.001 0.000 0.200 110 L C 0.945 177.825 176.870 0.018 0.000 1.069 110 L CA 0.746 55.606 54.840 0.034 0.000 0.804 110 L CB -0.750 41.333 42.059 0.040 0.000 0.987 110 L HN 0.772 nan 8.230 nan 0.000 0.468 111 R N -1.106 119.416 120.500 0.037 0.000 2.629 111 R HA 0.523 4.864 4.340 0.001 0.000 0.266 111 R C -0.841 175.428 176.300 -0.052 0.000 1.051 111 R CA -0.288 55.775 56.100 -0.061 0.000 0.895 111 R CB 1.868 32.076 30.300 -0.153 0.000 1.246 111 R HN 0.089 nan 8.270 nan 0.000 0.459 112 G N 1.705 110.410 108.800 -0.157 0.000 2.410 112 G HA2 0.557 4.517 3.960 0.001 0.000 0.330 112 G HA3 0.557 4.517 3.960 0.001 0.000 0.330 112 G C -1.658 173.102 174.900 -0.234 0.000 1.142 112 G CA -0.238 44.837 45.100 -0.041 0.000 0.902 112 G HN 0.373 nan 8.290 nan 0.000 0.491 113 Y N 0.538 120.905 120.300 0.112 0.000 2.391 113 Y HA 0.616 5.167 4.550 0.001 0.000 0.341 113 Y C -0.263 175.695 175.900 0.095 0.000 0.965 113 Y CA -1.142 57.019 58.100 0.101 0.000 1.067 113 Y CB 2.702 41.233 38.460 0.118 0.000 1.199 113 Y HN 0.356 nan 8.280 nan 0.000 0.450 114 L N 5.551 126.883 121.223 0.183 0.000 2.727 114 L HA 0.331 4.672 4.340 0.001 0.000 0.255 114 L C -1.697 175.241 176.870 0.113 0.000 0.983 114 L CA -0.204 54.677 54.840 0.067 0.000 0.945 114 L CB 1.222 43.306 42.059 0.041 0.000 1.242 114 L HN 0.971 nan 8.230 nan 0.000 0.449 115 Q N 2.908 122.682 119.800 -0.044 0.000 2.416 115 Q HA 0.743 5.084 4.340 0.001 0.000 0.281 115 Q C -1.929 174.008 176.000 -0.106 0.000 1.067 115 Q CA -0.827 55.049 55.803 0.122 0.000 0.809 115 Q CB 2.851 31.693 28.738 0.173 0.000 1.418 115 Q HN 0.312 nan 8.270 nan 0.000 0.411 116 F N -0.125 119.984 119.950 0.265 0.000 2.599 116 F HA 0.867 5.395 4.527 0.001 0.000 0.311 116 F C -0.525 175.442 175.800 0.279 0.000 1.076 116 F CA -0.812 57.351 58.000 0.271 0.000 0.937 116 F CB 2.454 41.642 39.000 0.314 0.000 1.282 116 F HN 0.835 nan 8.300 nan 0.000 0.460 117 A N 1.225 124.313 122.820 0.446 0.000 2.454 117 A HA 0.776 5.096 4.320 0.001 0.000 0.302 117 A C -2.424 175.383 177.584 0.372 0.000 1.079 117 A CA -0.685 51.570 52.037 0.363 0.000 0.731 117 A CB 1.497 20.634 19.000 0.229 0.000 1.299 117 A HN 0.695 nan 8.150 nan 0.000 0.413 118 Y N 1.080 121.475 120.300 0.158 0.000 2.376 118 Y HA 0.442 4.993 4.550 0.001 0.000 0.340 118 Y C 0.290 176.215 175.900 0.043 0.000 0.965 118 Y CA -0.928 57.203 58.100 0.052 0.000 1.078 118 Y CB 1.267 39.700 38.460 -0.044 0.000 1.193 118 Y HN 0.915 nan 8.280 nan 0.000 0.452 119 E N 3.487 123.480 120.200 -0.345 0.000 2.440 119 E HA -0.254 4.096 4.350 0.001 0.000 0.246 119 E C 1.090 177.640 176.600 -0.084 0.000 1.165 119 E CA 1.251 57.475 56.400 -0.293 0.000 0.726 119 E CB -1.771 27.674 29.700 -0.425 0.000 1.271 119 E HN 1.313 nan 8.360 nan 0.000 0.397 120 G N -0.318 108.485 108.800 0.006 0.000 2.168 120 G HA2 -0.390 3.570 3.960 0.001 0.000 0.263 120 G HA3 -0.390 3.570 3.960 0.001 0.000 0.263 120 G C 0.290 175.227 174.900 0.061 0.000 0.977 120 G CA 0.957 46.081 45.100 0.039 0.000 0.659 120 G HN 0.330 nan 8.290 nan 0.000 0.533 121 R N 0.478 121.033 120.500 0.091 0.000 2.711 121 R HA 0.510 4.851 4.340 0.001 0.000 0.284 121 R C -0.465 175.947 176.300 0.186 0.000 0.968 121 R CA -0.869 55.300 56.100 0.115 0.000 0.924 121 R CB 0.823 31.184 30.300 0.102 0.000 1.162 121 R HN 0.114 nan 8.270 nan 0.000 0.465 122 D N 1.727 122.227 120.400 0.167 0.000 2.533 122 D HA -0.105 4.536 4.640 0.001 0.000 0.236 122 D C -0.064 176.398 176.300 0.271 0.000 1.137 122 D CA 0.742 54.865 54.000 0.206 0.000 0.867 122 D CB 0.535 41.424 40.800 0.149 0.000 1.170 122 D HN 0.485 nan 8.370 nan 0.000 0.474 123 Y N 2.621 123.035 120.300 0.190 0.000 2.624 123 Y HA 0.379 4.929 4.550 0.001 0.000 0.260 123 Y C 0.238 176.200 175.900 0.102 0.000 1.090 123 Y CA 0.105 58.301 58.100 0.161 0.000 1.347 123 Y CB 0.658 39.229 38.460 0.184 0.000 1.349 123 Y HN 0.400 nan 8.280 nan 0.000 0.502 124 I N 0.680 121.414 120.570 0.274 0.000 2.802 124 I HA 0.656 4.827 4.170 0.001 0.000 0.298 124 I C -1.755 174.645 176.117 0.471 0.000 1.176 124 I CA -1.035 60.366 61.300 0.167 0.000 1.025 124 I CB 2.128 40.051 38.000 -0.129 0.000 1.243 124 I HN 0.210 nan 8.210 nan 0.000 0.424 125 A N 5.846 128.956 122.820 0.484 0.000 2.549 125 A HA 0.657 4.978 4.320 0.001 0.000 0.297 125 A C -1.889 176.007 177.584 0.520 0.000 1.061 125 A CA -0.501 51.844 52.037 0.513 0.000 0.690 125 A CB 1.713 20.892 19.000 0.299 0.000 1.287 125 A HN 0.591 nan 8.150 nan 0.000 0.402 126 L N 1.997 123.414 121.223 0.323 0.000 2.331 126 L HA 0.348 4.689 4.340 0.001 0.000 0.278 126 L C 0.215 177.019 176.870 -0.109 0.000 1.106 126 L CA -0.133 54.586 54.840 -0.202 0.000 0.824 126 L CB 0.283 42.120 42.059 -0.369 0.000 1.142 126 L HN 0.737 nan 8.230 nan 0.000 0.443 127 N N 2.754 121.354 118.700 -0.167 0.000 2.317 127 N HA -0.019 4.721 4.740 0.001 0.000 0.245 127 N C 0.622 176.057 175.510 -0.125 0.000 1.294 127 N CA -0.119 52.872 53.050 -0.098 0.000 0.924 127 N CB 0.344 38.783 38.487 -0.080 0.000 1.186 127 N HN 0.707 nan 8.380 nan 0.000 0.495 128 E N -0.028 120.108 120.200 -0.106 0.000 2.338 128 E HA -0.149 4.202 4.350 0.001 0.000 0.197 128 E C 0.015 176.554 176.600 -0.102 0.000 1.007 128 E CA 0.721 57.047 56.400 -0.124 0.000 0.849 128 E CB 0.101 29.737 29.700 -0.107 0.000 0.774 128 E HN 0.482 nan 8.360 nan 0.000 0.506 129 D N 0.050 120.396 120.400 -0.091 0.000 2.340 129 D HA -0.089 4.552 4.640 0.001 0.000 0.220 129 D C 0.657 176.906 176.300 -0.085 0.000 1.039 129 D CA -0.022 53.934 54.000 -0.074 0.000 0.866 129 D CB 0.117 40.882 40.800 -0.059 0.000 0.913 129 D HN 0.093 nan 8.370 nan 0.000 0.523 130 L N -0.640 120.512 121.223 -0.118 0.000 3.976 130 L HA -0.265 4.075 4.340 0.001 0.000 0.418 130 L C 1.076 177.862 176.870 -0.139 0.000 1.177 130 L CA 1.132 55.898 54.840 -0.122 0.000 0.968 130 L CB -2.155 39.874 42.059 -0.051 0.000 1.933 130 L HN 0.124 nan 8.230 nan 0.000 0.976 131 K N -2.116 118.180 120.400 -0.174 0.000 2.493 131 K HA 0.278 4.599 4.320 0.001 0.000 0.201 131 K C 0.723 177.198 176.600 -0.208 0.000 1.355 131 K CA 0.842 57.046 56.287 -0.138 0.000 0.953 131 K CB 0.900 33.365 32.500 -0.059 0.000 1.316 131 K HN 0.424 nan 8.250 nan 0.000 0.522 132 T N -1.360 113.052 114.554 -0.237 0.000 2.912 132 T HA 0.515 4.866 4.350 0.001 0.000 0.288 132 T C -0.791 173.739 174.700 -0.284 0.000 1.030 132 T CA -0.835 61.156 62.100 -0.182 0.000 1.020 132 T CB 1.195 70.044 68.868 -0.031 0.000 1.056 132 T HN 0.050 nan 8.240 nan 0.000 0.480 133 W N 0.232 121.593 121.300 0.101 0.000 2.509 133 W HA 0.600 5.260 4.660 0.001 0.000 0.351 133 W C 0.035 176.581 176.519 0.046 0.000 1.107 133 W CA -0.692 56.714 57.345 0.102 0.000 1.264 133 W CB 1.536 31.068 29.460 0.121 0.000 1.312 133 W HN 0.534 nan 8.180 nan 0.000 0.608 134 T N 2.053 116.796 114.554 0.315 0.000 2.864 134 T HA 0.599 4.949 4.350 0.001 0.000 0.299 134 T C -0.726 174.039 174.700 0.107 0.000 1.011 134 T CA -0.481 61.714 62.100 0.158 0.000 0.975 134 T CB 0.577 69.517 68.868 0.120 0.000 0.962 134 T HN 0.480 nan 8.240 nan 0.000 0.448 135 A N 2.241 125.062 122.820 0.003 0.000 2.276 135 A HA 0.788 5.108 4.320 0.001 0.000 0.316 135 A C 1.277 178.786 177.584 -0.125 0.000 1.229 135 A CA -0.449 51.503 52.037 -0.142 0.000 0.851 135 A CB 0.666 19.522 19.000 -0.239 0.000 1.165 135 A HN 0.933 nan 8.150 nan 0.000 0.513 136 A N 2.364 125.100 122.820 -0.139 0.000 1.897 136 A HA 0.205 4.526 4.320 0.001 0.000 0.215 136 A C 0.860 178.403 177.584 -0.068 0.000 1.181 136 A CA 1.912 53.913 52.037 -0.062 0.000 0.620 136 A CB -0.358 18.645 19.000 0.004 0.000 0.821 136 A HN 0.899 nan 8.150 nan 0.000 0.443 137 D N -3.853 116.470 120.400 -0.128 0.000 2.758 137 D HA 0.281 4.921 4.640 0.001 0.000 0.279 137 D C 0.877 177.070 176.300 -0.179 0.000 1.111 137 D CA -0.605 53.343 54.000 -0.087 0.000 1.109 137 D CB -0.050 40.770 40.800 0.032 0.000 1.428 137 D HN -0.050 nan 8.370 nan 0.000 0.586 138 M N -0.166 119.344 119.600 -0.150 0.000 2.149 138 M HA -0.141 4.339 4.480 0.001 0.000 0.261 138 M C 1.700 177.794 176.300 -0.343 0.000 1.064 138 M CA 2.077 57.252 55.300 -0.207 0.000 1.102 138 M CB -0.353 32.154 32.600 -0.156 0.000 1.369 138 M HN 0.596 nan 8.290 nan 0.000 0.408 139 A N 0.245 122.811 122.820 -0.423 0.000 1.858 139 A HA -0.070 4.251 4.320 0.001 0.000 0.216 139 A C 2.323 179.526 177.584 -0.636 0.000 1.190 139 A CA 2.002 53.675 52.037 -0.606 0.000 0.617 139 A CB -1.295 17.255 19.000 -0.750 0.000 0.827 139 A HN 0.626 nan 8.150 nan 0.000 0.443 140 A N -0.912 121.472 122.820 -0.726 0.000 1.971 140 A HA -0.296 4.024 4.320 0.001 0.000 0.222 140 A C 2.046 179.248 177.584 -0.636 0.000 1.182 140 A CA 2.081 53.520 52.037 -0.995 0.000 0.649 140 A CB -0.586 17.902 19.000 -0.853 0.000 0.818 140 A HN 0.550 nan 8.150 nan 0.000 0.458 141 Q N -0.347 119.171 119.800 -0.468 0.000 2.096 141 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 141 Q C 2.097 177.856 176.000 -0.402 0.000 0.982 141 Q CA 1.598 57.186 55.803 -0.358 0.000 0.850 141 Q CB -0.597 27.981 28.738 -0.268 0.000 0.901 141 Q HN 0.808 nan 8.270 nan 0.000 0.422 142 I N 0.420 120.677 120.570 -0.520 0.000 2.286 142 I HA -0.233 3.938 4.170 0.001 0.000 0.248 142 I C 2.047 177.854 176.117 -0.515 0.000 1.115 142 I CA 1.270 62.248 61.300 -0.537 0.000 1.392 142 I CB -0.321 37.183 38.000 -0.827 0.000 1.065 142 I HN 0.142 nan 8.210 nan 0.000 0.418 143 T N 0.136 114.313 114.554 -0.628 0.000 2.857 143 T HA -0.135 4.216 4.350 0.001 0.000 0.266 143 T C 2.071 176.225 174.700 -0.909 0.000 1.048 143 T CA 0.838 62.477 62.100 -0.769 0.000 1.139 143 T CB -0.199 68.176 68.868 -0.821 0.000 0.874 143 T HN 0.247 nan 8.240 nan 0.000 0.455 144 R N 1.086 121.175 120.500 -0.685 0.000 2.080 144 R HA -0.083 4.257 4.340 0.001 0.000 0.236 144 R C 2.521 178.654 176.300 -0.278 0.000 1.137 144 R CA 1.271 57.066 56.100 -0.509 0.000 0.943 144 R CB -0.091 30.042 30.300 -0.278 0.000 0.846 144 R HN 0.276 nan 8.270 nan 0.000 0.431 145 R N 0.664 121.034 120.500 -0.217 0.000 2.081 145 R HA -0.138 4.202 4.340 0.001 0.000 0.235 145 R C 2.324 178.593 176.300 -0.051 0.000 1.131 145 R CA 1.203 57.243 56.100 -0.100 0.000 0.960 145 R CB -0.548 29.684 30.300 -0.113 0.000 0.856 145 R HN 0.283 nan 8.270 nan 0.000 0.436 146 K N 0.068 120.407 120.400 -0.102 0.000 2.032 146 K HA -0.184 4.136 4.320 0.001 0.000 0.209 146 K C 1.899 178.619 176.600 0.200 0.000 1.048 146 K CA 1.611 57.910 56.287 0.020 0.000 0.927 146 K CB -0.101 32.391 32.500 -0.013 0.000 0.712 146 K HN 0.127 nan 8.250 nan 0.000 0.441 147 W N 1.622 122.825 121.300 -0.161 0.000 2.436 147 W HA -0.025 4.635 4.660 0.001 0.000 0.284 147 W C 1.847 178.393 176.519 0.045 0.000 1.225 147 W CA 0.559 57.828 57.345 -0.126 0.000 1.271 147 W CB -0.594 28.590 29.460 -0.459 0.000 1.114 147 W HN 0.269 nan 8.180 nan 0.000 0.559 148 E N -0.001 120.359 120.200 0.266 0.000 2.106 148 E HA -0.203 4.148 4.350 0.001 0.000 0.192 148 E C 1.913 178.626 176.600 0.189 0.000 0.984 148 E CA 1.228 57.799 56.400 0.284 0.000 0.806 148 E CB -0.367 29.464 29.700 0.218 0.000 0.750 148 E HN 0.453 nan 8.360 nan 0.000 0.458 149 Q N 0.307 120.186 119.800 0.131 0.000 2.245 149 Q HA -0.047 4.294 4.340 0.001 0.000 0.201 149 Q C 2.141 178.189 176.000 0.081 0.000 0.955 149 Q CA 1.341 57.197 55.803 0.088 0.000 0.870 149 Q CB 0.155 28.927 28.738 0.056 0.000 0.945 149 Q HN 0.193 nan 8.270 nan 0.000 0.461 150 S N -0.760 114.998 115.700 0.096 0.000 2.524 150 S HA 0.212 4.683 4.470 0.001 0.000 0.216 150 S C 1.308 175.924 174.600 0.027 0.000 0.987 150 S CA 0.206 58.432 58.200 0.044 0.000 0.909 150 S CB 0.399 63.617 63.200 0.029 0.000 0.781 150 S HN 0.438 nan 8.310 nan 0.000 0.521 151 G N 1.194 110.061 108.800 0.112 0.000 2.298 151 G HA2 -0.106 3.854 3.960 0.001 0.000 0.287 151 G HA3 -0.106 3.854 3.960 0.001 0.000 0.287 151 G C 0.739 175.714 174.900 0.126 0.000 1.075 151 G CA 0.177 45.363 45.100 0.144 0.000 0.960 151 G HN 1.002 nan 8.290 nan 0.000 0.502 152 A N -0.138 122.794 122.820 0.187 0.000 1.929 152 A HA 0.445 4.765 4.320 0.001 0.000 0.216 152 A C 2.821 180.630 177.584 0.376 0.000 1.176 152 A CA 2.132 54.237 52.037 0.113 0.000 0.628 152 A CB -0.641 18.352 19.000 -0.012 0.000 0.816 152 A HN 1.949 nan 8.150 nan 0.000 0.444 153 A N 0.294 123.479 122.820 0.609 0.000 1.948 153 A HA -0.221 4.100 4.320 0.001 0.000 0.220 153 A C 1.796 179.518 177.584 0.231 0.000 1.177 153 A CA 2.033 54.295 52.037 0.376 0.000 0.636 153 A CB -0.535 18.510 19.000 0.074 0.000 0.815 153 A HN 0.562 nan 8.150 nan 0.000 0.449 154 E N -1.239 119.096 120.200 0.225 0.000 2.347 154 E HA -0.104 4.247 4.350 0.001 0.000 0.196 154 E C 1.582 178.234 176.600 0.087 0.000 1.008 154 E CA 1.140 57.627 56.400 0.146 0.000 0.852 154 E CB -0.187 29.600 29.700 0.144 0.000 0.783 154 E HN 0.820 nan 8.360 nan 0.000 0.505 155 H N -1.945 117.115 119.070 -0.016 0.000 2.486 155 H HA 0.091 4.648 4.556 0.001 0.000 0.287 155 H C 0.878 176.157 175.328 -0.081 0.000 1.010 155 H CA 0.770 56.759 56.048 -0.099 0.000 1.324 155 H CB 0.098 29.728 29.762 -0.221 0.000 1.446 155 H HN 0.165 nan 8.280 nan 0.000 0.537 156 Y N 0.875 121.297 120.300 0.203 0.000 2.286 156 Y HA -0.071 4.480 4.550 0.001 0.000 0.293 156 Y C 2.457 178.469 175.900 0.187 0.000 1.124 156 Y CA 0.993 59.209 58.100 0.193 0.000 1.178 156 Y CB -0.024 38.554 38.460 0.197 0.000 1.010 156 Y HN 0.057 nan 8.280 nan 0.000 0.536 157 K N 0.549 121.101 120.400 0.253 0.000 2.063 157 K HA -0.209 4.111 4.320 0.001 0.000 0.208 157 K C 2.254 178.914 176.600 0.101 0.000 1.048 157 K CA 1.284 57.652 56.287 0.136 0.000 0.928 157 K CB -0.293 32.247 32.500 0.067 0.000 0.713 157 K HN 0.239 nan 8.250 nan 0.000 0.442 158 A N 0.620 123.486 122.820 0.075 0.000 1.865 158 A HA -0.222 4.098 4.320 0.001 0.000 0.217 158 A C 2.109 179.746 177.584 0.088 0.000 1.191 158 A CA 1.675 53.732 52.037 0.033 0.000 0.623 158 A CB -1.094 17.878 19.000 -0.047 0.000 0.826 158 A HN 0.636 nan 8.150 nan 0.000 0.444 159 Y N 0.708 121.039 120.300 0.051 0.000 2.165 159 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 159 Y C 1.888 177.855 175.900 0.113 0.000 1.155 159 Y CA 1.986 60.134 58.100 0.079 0.000 1.164 159 Y CB -0.381 38.135 38.460 0.093 0.000 0.978 159 Y HN 0.215 nan 8.280 nan 0.000 0.513 160 L N 0.009 121.221 121.223 -0.019 0.000 2.056 160 L HA -0.171 4.170 4.340 0.001 0.000 0.207 160 L C 2.238 179.061 176.870 -0.078 0.000 1.078 160 L CA 1.867 56.656 54.840 -0.084 0.000 0.749 160 L CB -0.523 41.608 42.059 0.120 0.000 0.901 160 L HN 0.235 nan 8.230 nan 0.000 0.433 161 E N -0.432 119.752 120.200 -0.026 0.000 2.371 161 E HA -0.007 4.344 4.350 0.001 0.000 0.194 161 E C 1.764 178.350 176.600 -0.024 0.000 1.012 161 E CA 0.546 56.938 56.400 -0.013 0.000 0.860 161 E CB 0.168 29.868 29.700 0.001 0.000 0.811 161 E HN 0.537 nan 8.360 nan 0.000 0.502 162 G N 1.050 109.823 108.800 -0.044 0.000 2.534 162 G HA2 -0.125 3.836 3.960 0.001 0.000 0.224 162 G HA3 -0.125 3.836 3.960 0.001 0.000 0.224 162 G C 1.146 176.033 174.900 -0.022 0.000 1.822 162 G CA 0.065 45.151 45.100 -0.023 0.000 0.805 162 G HN 0.120 nan 8.290 nan 0.000 0.649 163 E N -0.499 119.701 120.200 -0.001 0.000 2.114 163 E HA -0.235 4.116 4.350 0.001 0.000 0.199 163 E C 2.368 178.996 176.600 0.047 0.000 1.008 163 E CA 1.591 58.070 56.400 0.132 0.000 0.810 163 E CB -0.333 29.489 29.700 0.203 0.000 0.739 163 E HN 0.330 nan 8.360 nan 0.000 0.456 164 c N -0.506 117.876 118.600 -0.364 0.000 2.429 164 c HA -0.079 4.492 4.570 0.001 0.000 0.277 164 c C 2.558 176.659 174.090 0.018 0.000 1.262 164 c CA 1.006 57.183 56.329 -0.253 0.000 1.733 164 c CB -0.757 41.483 42.510 -0.450 0.000 2.010 164 c HN 0.386 nan 8.230 nan 0.000 0.483 165 V N 0.671 120.587 119.914 0.003 0.000 2.302 165 V HA -0.148 3.972 4.120 0.001 0.000 0.243 165 V C 2.424 178.549 176.094 0.051 0.000 1.036 165 V CA 2.104 64.440 62.300 0.059 0.000 1.020 165 V CB -0.987 30.867 31.823 0.052 0.000 0.657 165 V HN 0.627 nan 8.190 nan 0.000 0.453 166 E N -0.370 119.834 120.200 0.007 0.000 2.026 166 E HA -0.315 4.035 4.350 0.001 0.000 0.206 166 E C 2.037 178.524 176.600 -0.189 0.000 1.028 166 E CA 2.677 59.012 56.400 -0.107 0.000 0.845 166 E CB -0.330 29.296 29.700 -0.123 0.000 0.772 166 E HN 0.646 nan 8.360 nan 0.000 0.462 167 W N 0.602 121.806 121.300 -0.159 0.000 2.363 167 W HA -0.139 4.522 4.660 0.001 0.000 0.296 167 W C 2.371 178.547 176.519 -0.572 0.000 1.212 167 W CA 0.772 57.898 57.345 -0.365 0.000 1.260 167 W CB -0.621 28.686 29.460 -0.255 0.000 1.131 167 W HN 0.304 nan 8.180 nan 0.000 0.530 168 L N -0.419 120.803 121.223 -0.001 0.000 2.083 168 L HA -0.223 4.117 4.340 0.001 0.000 0.209 168 L C 2.481 179.353 176.870 0.003 0.000 1.083 168 L CA 2.122 57.008 54.840 0.077 0.000 0.752 168 L CB -1.333 40.830 42.059 0.173 0.000 0.899 168 L HN 0.064 nan 8.230 nan 0.000 0.433 169 H N 0.164 119.166 119.070 -0.113 0.000 2.293 169 H HA -0.154 4.403 4.556 0.001 0.000 0.300 169 H C 2.404 177.563 175.328 -0.281 0.000 1.082 169 H CA 1.866 57.783 56.048 -0.219 0.000 1.308 169 H CB -0.049 29.513 29.762 -0.333 0.000 1.375 169 H HN 0.254 nan 8.280 nan 0.000 0.495 170 R N 0.257 120.653 120.500 -0.173 0.000 2.153 170 R HA -0.206 4.135 4.340 0.001 0.000 0.252 170 R C 1.981 178.236 176.300 -0.075 0.000 1.158 170 R CA 1.721 57.672 56.100 -0.248 0.000 0.975 170 R CB -0.546 29.471 30.300 -0.472 0.000 0.871 170 R HN 0.349 nan 8.270 nan 0.000 0.450 171 Y N 0.510 120.836 120.300 0.044 0.000 2.153 171 Y HA -0.077 4.474 4.550 0.001 0.000 0.289 171 Y C 2.481 178.242 175.900 -0.232 0.000 1.127 171 Y CA 0.792 58.908 58.100 0.026 0.000 1.131 171 Y CB -0.990 37.535 38.460 0.107 0.000 0.995 171 Y HN -0.055 nan 8.280 nan 0.000 0.505 172 L N 0.069 121.240 121.223 -0.085 0.000 2.051 172 L HA -0.309 4.031 4.340 0.001 0.000 0.214 172 L C 2.489 179.258 176.870 -0.168 0.000 1.076 172 L CA 1.852 56.560 54.840 -0.220 0.000 0.758 172 L CB -0.610 41.341 42.059 -0.180 0.000 0.890 172 L HN 0.145 nan 8.230 nan 0.000 0.433 173 K N -0.007 120.333 120.400 -0.099 0.000 2.032 173 K HA -0.189 4.132 4.320 0.001 0.000 0.209 173 K C 1.969 178.524 176.600 -0.076 0.000 1.048 173 K CA 1.727 57.965 56.287 -0.082 0.000 0.927 173 K CB 0.002 32.443 32.500 -0.098 0.000 0.712 173 K HN 0.283 nan 8.250 nan 0.000 0.441 174 N N -0.785 117.884 118.700 -0.051 0.000 2.270 174 N HA -0.058 4.683 4.740 0.001 0.000 0.181 174 N C 1.168 176.614 175.510 -0.106 0.000 1.016 174 N CA 1.354 54.406 53.050 0.004 0.000 0.870 174 N CB 0.251 38.835 38.487 0.161 0.000 0.979 174 N HN 0.298 nan 8.380 nan 0.000 0.431 175 G N 0.692 109.223 108.800 -0.448 0.000 3.993 175 G HA2 -0.031 3.930 3.960 0.001 0.000 0.294 175 G HA3 -0.031 3.930 3.960 0.001 0.000 0.294 175 G C 1.035 175.553 174.900 -0.637 0.000 1.043 175 G CA -0.317 44.240 45.100 -0.905 0.000 0.839 175 G HN 0.251 nan 8.290 nan 0.000 0.516 176 N N 1.437 119.946 118.700 -0.319 0.000 2.171 176 N HA -0.076 4.665 4.740 0.001 0.000 0.184 176 N C 2.214 177.664 175.510 -0.100 0.000 1.021 176 N CA 1.320 54.265 53.050 -0.175 0.000 0.854 176 N CB -0.558 37.889 38.487 -0.066 0.000 0.994 176 N HN 0.134 nan 8.380 nan 0.000 0.426 177 A N 0.552 123.327 122.820 -0.074 0.000 1.917 177 A HA -0.146 4.175 4.320 0.001 0.000 0.219 177 A C 2.366 179.955 177.584 0.009 0.000 1.182 177 A CA 2.382 54.410 52.037 -0.014 0.000 0.633 177 A CB -1.280 17.723 19.000 0.005 0.000 0.819 177 A HN 0.502 nan 8.150 nan 0.000 0.448 178 T N 0.021 114.565 114.554 -0.016 0.000 2.732 178 T HA -0.032 4.319 4.350 0.001 0.000 0.261 178 T C 1.781 176.538 174.700 0.094 0.000 1.040 178 T CA 1.251 63.396 62.100 0.075 0.000 1.145 178 T CB -0.345 68.635 68.868 0.187 0.000 0.866 178 T HN 0.177 nan 8.240 nan 0.000 0.427 179 L N 0.919 122.146 121.223 0.007 0.000 1.978 179 L HA -0.069 4.271 4.340 0.001 0.000 0.218 179 L C 2.382 179.317 176.870 0.108 0.000 1.075 179 L CA 1.452 56.337 54.840 0.075 0.000 0.767 179 L CB -1.507 40.531 42.059 -0.036 0.000 0.890 179 L HN 0.195 nan 8.230 nan 0.000 0.434 180 L N -0.287 120.969 121.223 0.054 0.000 2.189 180 L HA -0.166 4.175 4.340 0.001 0.000 0.214 180 L C 1.629 178.554 176.870 0.091 0.000 1.097 180 L CA 0.965 55.838 54.840 0.054 0.000 0.764 180 L CB -0.733 41.346 42.059 0.032 0.000 0.900 180 L HN 0.298 nan 8.230 nan 0.000 0.436 181 R N 1.255 121.831 120.500 0.127 0.000 2.504 181 R HA -0.009 4.332 4.340 0.001 0.000 0.291 181 R C -0.518 175.930 176.300 0.248 0.000 0.974 181 R CA 0.972 57.170 56.100 0.163 0.000 1.077 181 R CB -0.344 30.052 30.300 0.159 0.000 0.926 181 R HN 0.331 nan 8.270 nan 0.000 0.407 182 T N 0.305 114.990 114.554 0.218 0.000 2.926 182 T HA 0.443 4.793 4.350 0.001 0.000 0.289 182 T C -0.780 174.102 174.700 0.303 0.000 1.054 182 T CA -0.986 61.281 62.100 0.278 0.000 1.015 182 T CB 2.167 71.131 68.868 0.160 0.000 1.167 182 T HN 0.507 nan 8.240 nan 0.000 0.526 183 D N 1.359 121.996 120.400 0.396 0.000 2.473 183 D HA 0.359 4.999 4.640 0.001 0.000 0.253 183 D C -0.465 176.029 176.300 0.324 0.000 1.233 183 D CA -0.342 53.852 54.000 0.324 0.000 0.908 183 D CB 1.945 42.944 40.800 0.332 0.000 1.170 183 D HN 0.513 nan 8.370 nan 0.000 0.558 184 S N 3.084 118.931 115.700 0.244 0.000 2.558 184 S HA 0.167 4.637 4.470 0.001 0.000 0.288 184 S C -1.890 172.801 174.600 0.151 0.000 1.318 184 S CA -0.642 57.683 58.200 0.207 0.000 1.056 184 S CB 0.595 63.884 63.200 0.149 0.000 0.853 184 S HN 0.382 nan 8.310 nan 0.000 0.505 185 P HA 0.315 nan 4.420 nan 0.000 0.276 185 P C -1.182 176.196 177.300 0.131 0.000 1.252 185 P CA -0.587 62.597 63.100 0.140 0.000 0.802 185 P CB 0.640 32.338 31.700 -0.004 0.000 1.035 186 K N 0.574 121.080 120.400 0.176 0.000 2.502 186 K HA 0.656 4.977 4.320 0.001 0.000 0.254 186 K C -0.554 176.168 176.600 0.204 0.000 0.947 186 K CA -0.546 55.836 56.287 0.157 0.000 0.834 186 K CB 1.918 34.507 32.500 0.148 0.000 1.112 186 K HN 0.496 nan 8.250 nan 0.000 0.427 187 A N 2.732 125.653 122.820 0.169 0.000 2.299 187 A HA 0.756 5.077 4.320 0.001 0.000 0.332 187 A C -0.960 176.780 177.584 0.261 0.000 1.131 187 A CA -0.448 51.701 52.037 0.186 0.000 0.844 187 A CB 0.777 19.827 19.000 0.084 0.000 1.251 187 A HN 0.928 nan 8.150 nan 0.000 0.486 188 H N -2.001 117.193 119.070 0.207 0.000 3.005 188 H HA 0.531 5.087 4.556 0.001 0.000 0.311 188 H C -2.417 173.109 175.328 0.330 0.000 1.366 188 H CA -0.613 55.562 56.048 0.212 0.000 1.210 188 H CB 0.404 30.255 29.762 0.149 0.000 1.894 188 H HN 0.536 nan 8.280 nan 0.000 0.520 189 V N 2.072 122.236 119.914 0.417 0.000 2.581 189 V HA 0.485 4.606 4.120 0.001 0.000 0.303 189 V C 0.364 176.760 176.094 0.504 0.000 1.041 189 V CA -0.118 62.447 62.300 0.442 0.000 0.907 189 V CB 1.752 33.875 31.823 0.500 0.000 0.994 189 V HN 0.998 nan 8.190 nan 0.000 0.442 190 T N 0.382 115.112 114.554 0.294 0.000 2.912 190 T HA 0.632 4.983 4.350 0.001 0.000 0.288 190 T C -0.793 173.580 174.700 -0.544 0.000 1.030 190 T CA -0.657 61.445 62.100 0.003 0.000 1.020 190 T CB 1.547 70.569 68.868 0.257 0.000 1.056 190 T HN 0.755 nan 8.240 nan 0.000 0.480 191 H N 0.232 118.637 119.070 -1.109 0.000 2.472 191 H HA 0.608 5.165 4.556 0.001 0.000 0.338 191 H C -0.907 173.765 175.328 -1.093 0.000 1.133 191 H CA -0.606 54.773 56.048 -1.115 0.000 1.216 191 H CB 0.916 29.927 29.762 -1.252 0.000 1.497 191 H HN 0.830 nan 8.280 nan 0.000 0.500 192 H N 3.493 122.531 119.070 -0.052 0.000 2.930 192 H HA 0.144 4.701 4.556 0.001 0.000 0.371 192 H C -1.903 173.444 175.328 0.031 0.000 1.169 192 H CA -1.912 54.133 56.048 -0.004 0.000 1.157 192 H CB 1.760 31.463 29.762 -0.098 0.000 1.789 192 H HN 0.500 nan 8.280 nan 0.000 0.547 193 P HA -0.211 nan 4.420 nan 0.000 0.213 193 P C 0.683 178.002 177.300 0.031 0.000 1.170 193 P CA 1.217 64.361 63.100 0.073 0.000 0.898 193 P CB 0.310 32.038 31.700 0.048 0.000 0.787 194 R N -1.314 119.197 120.500 0.017 0.000 3.958 194 R HA -0.217 4.123 4.340 0.001 0.000 0.335 194 R C 0.412 176.696 176.300 -0.026 0.000 1.270 194 R CA 1.605 57.692 56.100 -0.021 0.000 1.210 194 R CB -2.361 27.904 30.300 -0.058 0.000 1.635 194 R HN 0.491 nan 8.270 nan 0.000 0.582 195 S N -1.325 114.367 115.700 -0.014 0.000 2.816 195 S HA 0.078 4.549 4.470 0.001 0.000 0.282 195 S C -1.416 173.181 174.600 -0.006 0.000 0.867 195 S CA -0.576 57.616 58.200 -0.014 0.000 0.886 195 S CB 0.889 64.072 63.200 -0.027 0.000 1.115 195 S HN 0.297 nan 8.310 nan 0.000 0.485 196 K N 1.917 122.316 120.400 -0.002 0.000 2.297 196 K HA 0.506 4.826 4.320 0.001 0.000 0.286 196 K C 1.241 177.842 176.600 0.001 0.000 1.053 196 K CA 0.881 57.171 56.287 0.004 0.000 0.940 196 K CB 0.216 32.719 32.500 0.005 0.000 1.019 196 K HN 1.530 nan 8.250 nan 0.000 0.475 197 G N 3.102 111.905 108.800 0.006 0.000 2.284 197 G HA2 -0.220 3.740 3.960 0.001 0.000 0.230 197 G HA3 -0.220 3.740 3.960 0.001 0.000 0.230 197 G C 0.002 174.899 174.900 -0.005 0.000 1.021 197 G CA 0.124 45.227 45.100 0.005 0.000 0.619 197 G HN 0.638 nan 8.290 nan 0.000 0.510 198 E N -1.211 118.978 120.200 -0.018 0.000 2.428 198 E HA 0.790 5.140 4.350 0.001 0.000 0.259 198 E C -1.056 175.505 176.600 -0.064 0.000 0.930 198 E CA -0.376 55.995 56.400 -0.049 0.000 0.823 198 E CB 2.736 32.399 29.700 -0.061 0.000 1.403 198 E HN 0.753 nan 8.360 nan 0.000 0.415 199 V N -0.216 119.619 119.914 -0.132 0.000 3.234 199 V HA 0.280 4.401 4.120 0.001 0.000 0.280 199 V C -1.785 174.138 176.094 -0.286 0.000 1.580 199 V CA -0.368 61.824 62.300 -0.180 0.000 1.032 199 V CB 2.392 34.086 31.823 -0.216 0.000 1.203 199 V HN 0.699 nan 8.190 nan 0.000 0.459 200 T N 5.602 119.989 114.554 -0.280 0.000 2.797 200 T HA 0.690 5.040 4.350 0.001 0.000 0.279 200 T C -0.713 173.766 174.700 -0.370 0.000 0.991 200 T CA -0.244 61.677 62.100 -0.299 0.000 0.979 200 T CB 0.967 69.723 68.868 -0.187 0.000 0.943 200 T HN 0.547 nan 8.240 nan 0.000 0.444 201 L N 3.274 124.210 121.223 -0.480 0.000 2.341 201 L HA 0.635 4.976 4.340 0.001 0.000 0.278 201 L C 0.157 176.877 176.870 -0.250 0.000 1.005 201 L CA -0.847 53.720 54.840 -0.454 0.000 0.818 201 L CB 1.936 43.590 42.059 -0.674 0.000 1.259 201 L HN 0.364 nan 8.230 nan 0.000 0.418 202 R N 2.162 122.675 120.500 0.023 0.000 2.480 202 R HA 0.424 4.764 4.340 0.001 0.000 0.306 202 R C -1.348 175.125 176.300 0.289 0.000 0.958 202 R CA -0.455 55.668 56.100 0.038 0.000 0.861 202 R CB 1.792 31.907 30.300 -0.308 0.000 1.171 202 R HN 0.691 nan 8.270 nan 0.000 0.445 203 c N 6.419 125.255 118.600 0.394 0.000 2.285 203 c HA 0.511 5.081 4.570 0.001 0.000 0.335 203 c C -0.825 173.296 174.090 0.051 0.000 1.267 203 c CA -0.652 55.800 56.329 0.206 0.000 1.762 203 c CB -0.627 41.801 42.510 -0.138 0.000 2.365 203 c HN 0.825 nan 8.230 nan 0.000 0.527 204 W N 4.292 125.523 121.300 -0.116 0.000 2.496 204 W HA 0.600 5.261 4.660 0.001 0.000 0.327 204 W C 0.038 176.565 176.519 0.013 0.000 1.086 204 W CA -0.395 56.904 57.345 -0.076 0.000 1.222 204 W CB 1.264 30.483 29.460 -0.402 0.000 1.304 204 W HN 0.897 nan 8.180 nan 0.000 0.547 205 A N 4.603 127.647 122.820 0.373 0.000 2.332 205 A HA 0.860 5.181 4.320 0.001 0.000 0.300 205 A C -1.373 176.514 177.584 0.505 0.000 1.153 205 A CA -0.577 51.677 52.037 0.363 0.000 0.764 205 A CB 0.480 19.639 19.000 0.264 0.000 1.174 205 A HN 0.679 nan 8.150 nan 0.000 0.467 206 L N 1.245 122.723 121.223 0.425 0.000 2.354 206 L HA 0.727 5.068 4.340 0.001 0.000 0.264 206 L C 1.145 178.139 176.870 0.206 0.000 1.008 206 L CA -0.422 54.599 54.840 0.300 0.000 0.819 206 L CB 2.079 44.304 42.059 0.277 0.000 1.339 206 L HN 1.198 nan 8.230 nan 0.000 0.420 207 G N 1.704 110.529 108.800 0.042 0.000 2.305 207 G HA2 -0.300 3.661 3.960 0.001 0.000 0.287 207 G HA3 -0.300 3.661 3.960 0.001 0.000 0.287 207 G C -0.395 174.565 174.900 0.099 0.000 1.036 207 G CA 0.656 45.773 45.100 0.028 0.000 0.887 207 G HN 0.527 nan 8.290 nan 0.000 0.505 208 F N -1.450 118.574 119.950 0.123 0.000 2.470 208 F HA 0.867 5.394 4.527 0.001 0.000 0.329 208 F C -0.381 175.593 175.800 0.290 0.000 1.072 208 F CA -3.206 54.824 58.000 0.049 0.000 0.989 208 F CB 1.301 40.101 39.000 -0.333 0.000 1.193 208 F HN 0.157 nan 8.300 nan 0.000 0.481 209 Y N 3.609 124.188 120.300 0.466 0.000 2.479 209 Y HA 0.531 5.082 4.550 0.001 0.000 0.338 209 Y C -2.901 173.295 175.900 0.493 0.000 1.055 209 Y CA -2.603 55.781 58.100 0.474 0.000 1.023 209 Y CB 2.408 41.075 38.460 0.345 0.000 1.287 209 Y HN 0.548 nan 8.280 nan 0.000 0.447 210 P HA 0.151 nan 4.420 nan 0.000 0.277 210 P C -0.080 177.130 177.300 -0.150 0.000 1.276 210 P CA 0.454 63.087 63.100 -0.778 0.000 0.788 210 P CB 0.935 32.242 31.700 -0.655 0.000 1.114 211 A N -0.520 121.972 122.820 -0.547 0.000 2.019 211 A HA -0.097 4.224 4.320 0.001 0.000 0.219 211 A C 0.832 178.413 177.584 -0.005 0.000 1.164 211 A CA 1.064 52.819 52.037 -0.469 0.000 0.644 211 A CB -1.161 17.222 19.000 -1.027 0.000 0.805 211 A HN 0.492 nan 8.150 nan 0.000 0.449 212 D N -0.106 120.245 120.400 -0.082 0.000 2.472 212 D HA 0.328 4.969 4.640 0.001 0.000 0.248 212 D C -0.449 175.841 176.300 -0.017 0.000 1.174 212 D CA 1.012 54.972 54.000 -0.066 0.000 0.883 212 D CB 0.757 41.485 40.800 -0.119 0.000 1.149 212 D HN 0.420 nan 8.370 nan 0.000 0.488 213 I N 0.644 121.160 120.570 -0.091 0.000 3.066 213 I HA 0.195 4.365 4.170 0.001 0.000 0.307 213 I C -1.332 174.722 176.117 -0.106 0.000 1.366 213 I CA -0.307 60.888 61.300 -0.174 0.000 0.972 213 I CB 2.459 40.080 38.000 -0.633 0.000 1.307 213 I HN 0.123 nan 8.210 nan 0.000 0.470 214 T N 5.739 120.260 114.554 -0.055 0.000 2.916 214 T HA 0.607 4.958 4.350 0.001 0.000 0.298 214 T C -1.122 173.614 174.700 0.060 0.000 1.031 214 T CA -0.471 61.624 62.100 -0.009 0.000 0.993 214 T CB 1.526 70.363 68.868 -0.052 0.000 1.045 214 T HN 0.302 nan 8.240 nan 0.000 0.454 215 L N 3.259 124.498 121.223 0.026 0.000 2.365 215 L HA 0.804 5.145 4.340 0.001 0.000 0.273 215 L C 0.151 177.037 176.870 0.028 0.000 1.000 215 L CA -0.908 53.939 54.840 0.011 0.000 0.819 215 L CB 2.256 44.303 42.059 -0.020 0.000 1.284 215 L HN 0.816 nan 8.230 nan 0.000 0.418 216 T N -2.397 112.152 114.554 -0.010 0.000 2.896 216 T HA 0.620 4.971 4.350 0.001 0.000 0.297 216 T C -1.506 173.140 174.700 -0.090 0.000 1.108 216 T CA -0.727 61.397 62.100 0.040 0.000 1.004 216 T CB 1.704 70.650 68.868 0.130 0.000 1.159 216 T HN 0.442 nan 8.240 nan 0.000 0.499 217 W N 2.059 123.421 121.300 0.103 0.000 2.739 217 W HA 0.567 5.228 4.660 0.001 0.000 0.331 217 W C -0.476 176.120 176.519 0.129 0.000 1.049 217 W CA -0.516 56.903 57.345 0.123 0.000 1.234 217 W CB 2.042 31.574 29.460 0.121 0.000 1.404 217 W HN 0.876 nan 8.180 nan 0.000 0.477 218 Q N 3.437 123.467 119.800 0.384 0.000 2.331 218 Q HA 0.401 4.741 4.340 0.001 0.000 0.272 218 Q C -1.601 174.509 176.000 0.184 0.000 1.062 218 Q CA -1.116 54.827 55.803 0.235 0.000 0.806 218 Q CB 2.163 30.984 28.738 0.138 0.000 1.312 218 Q HN 0.590 nan 8.270 nan 0.000 0.431 219 L N 4.457 125.700 121.223 0.034 0.000 2.536 219 L HA 0.154 4.494 4.340 0.001 0.000 0.242 219 L C 0.156 176.958 176.870 -0.115 0.000 1.280 219 L CA 0.861 55.568 54.840 -0.222 0.000 1.221 219 L CB -1.416 40.356 42.059 -0.477 0.000 1.449 219 L HN 0.935 nan 8.230 nan 0.000 0.405 220 N N 0.015 118.697 118.700 -0.031 0.000 2.877 220 N HA -0.272 4.469 4.740 0.001 0.000 0.232 220 N C 0.735 176.244 175.510 -0.003 0.000 0.895 220 N CA 1.847 54.892 53.050 -0.008 0.000 1.077 220 N CB -1.573 36.900 38.487 -0.023 0.000 1.054 220 N HN 0.531 nan 8.380 nan 0.000 0.619 221 G N -0.902 107.892 108.800 -0.010 0.000 2.968 221 G HA2 0.481 4.441 3.960 0.001 0.000 0.206 221 G HA3 0.481 4.441 3.960 0.001 0.000 0.206 221 G C -0.528 174.386 174.900 0.023 0.000 2.051 221 G CA -0.015 45.086 45.100 0.001 0.000 0.773 221 G HN 0.325 nan 8.290 nan 0.000 0.741 222 E N 1.431 121.646 120.200 0.025 0.000 2.319 222 E HA 0.366 4.716 4.350 0.001 0.000 0.268 222 E C -0.268 176.377 176.600 0.074 0.000 1.050 222 E CA -0.210 56.216 56.400 0.042 0.000 0.878 222 E CB 0.970 30.690 29.700 0.033 0.000 1.066 222 E HN 0.387 nan 8.360 nan 0.000 0.406 223 E N 1.710 121.960 120.200 0.083 0.000 2.366 223 E HA 0.020 4.370 4.350 0.001 0.000 0.266 223 E C -0.247 176.432 176.600 0.131 0.000 1.015 223 E CA -0.182 56.290 56.400 0.121 0.000 0.906 223 E CB 0.549 30.307 29.700 0.096 0.000 0.979 223 E HN 0.207 nan 8.360 nan 0.000 0.443 224 L N 4.387 125.727 121.223 0.195 0.000 2.433 224 L HA 0.006 4.347 4.340 0.001 0.000 0.284 224 L C 1.583 178.535 176.870 0.137 0.000 1.120 224 L CA 0.669 55.611 54.840 0.171 0.000 0.879 224 L CB 0.138 42.328 42.059 0.217 0.000 1.232 224 L HN 0.741 nan 8.230 nan 0.000 0.454 225 T N -0.245 114.362 114.554 0.088 0.000 3.037 225 T HA -0.011 4.340 4.350 0.001 0.000 0.252 225 T C 0.841 175.568 174.700 0.045 0.000 1.073 225 T CA -0.033 62.105 62.100 0.065 0.000 1.091 225 T CB 0.411 69.305 68.868 0.044 0.000 0.935 225 T HN 0.438 nan 8.240 nan 0.000 0.488 226 Q N 1.683 121.508 119.800 0.040 0.000 2.286 226 Q HA 0.136 4.477 4.340 0.001 0.000 0.257 226 Q C -0.613 175.392 176.000 0.007 0.000 0.941 226 Q CA 0.403 56.219 55.803 0.022 0.000 0.912 226 Q CB 0.382 29.133 28.738 0.022 0.000 1.192 226 Q HN 0.359 nan 8.270 nan 0.000 0.410 227 D N 1.976 122.372 120.400 -0.006 0.000 2.945 227 D HA -0.222 4.418 4.640 0.001 0.000 0.225 227 D C -0.416 175.857 176.300 -0.045 0.000 1.158 227 D CA 0.959 54.941 54.000 -0.030 0.000 0.805 227 D CB -1.066 39.705 40.800 -0.049 0.000 1.098 227 D HN 0.640 nan 8.370 nan 0.000 0.426 228 M N 0.582 120.177 119.600 -0.008 0.000 2.238 228 M HA 0.280 4.760 4.480 0.001 0.000 0.350 228 M C -0.318 176.007 176.300 0.043 0.000 1.138 228 M CA -0.358 54.950 55.300 0.014 0.000 1.040 228 M CB 1.496 34.143 32.600 0.078 0.000 1.639 228 M HN -0.079 nan 8.290 nan 0.000 0.451 229 E N 3.825 124.074 120.200 0.082 0.000 2.179 229 E HA 0.488 4.839 4.350 0.001 0.000 0.275 229 E C -1.987 174.677 176.600 0.107 0.000 0.945 229 E CA -0.744 55.720 56.400 0.106 0.000 0.792 229 E CB 1.865 31.672 29.700 0.177 0.000 1.125 229 E HN 0.632 nan 8.360 nan 0.000 0.397 230 L N 3.994 125.179 121.223 -0.063 0.000 2.354 230 L HA 0.477 4.817 4.340 0.001 0.000 0.264 230 L C -1.138 175.465 176.870 -0.444 0.000 1.008 230 L CA -0.916 53.801 54.840 -0.205 0.000 0.819 230 L CB 2.014 44.011 42.059 -0.102 0.000 1.339 230 L HN 0.361 nan 8.230 nan 0.000 0.420 231 V N 0.083 119.599 119.914 -0.663 0.000 2.680 231 V HA 0.589 4.710 4.120 0.001 0.000 0.309 231 V C -0.162 175.714 176.094 -0.365 0.000 1.052 231 V CA -0.913 61.000 62.300 -0.644 0.000 0.908 231 V CB 1.532 32.706 31.823 -1.081 0.000 1.001 231 V HN 0.869 nan 8.190 nan 0.000 0.431 232 E N 2.525 122.589 120.200 -0.227 0.000 2.481 232 E HA 0.067 4.417 4.350 0.001 0.000 0.263 232 E C 0.079 176.628 176.600 -0.085 0.000 0.992 232 E CA -0.068 56.261 56.400 -0.118 0.000 0.938 232 E CB 0.576 30.233 29.700 -0.071 0.000 0.933 232 E HN 0.892 nan 8.360 nan 0.000 0.453 233 T N 4.628 119.177 114.554 -0.009 0.000 2.939 233 T HA 0.056 4.407 4.350 0.001 0.000 0.319 233 T C 0.100 174.872 174.700 0.119 0.000 1.082 233 T CA 0.283 62.437 62.100 0.089 0.000 1.133 233 T CB 0.172 69.127 68.868 0.145 0.000 1.019 233 T HN 0.517 nan 8.240 nan 0.000 0.548 234 R N 1.980 122.573 120.500 0.155 0.000 2.673 234 R HA 0.588 4.928 4.340 0.001 0.000 0.281 234 R C -3.270 173.077 176.300 0.078 0.000 0.991 234 R CA -2.360 53.810 56.100 0.116 0.000 0.896 234 R CB 1.463 31.793 30.300 0.050 0.000 1.201 234 R HN 0.294 nan 8.270 nan 0.000 0.457 235 P HA 0.093 nan 4.420 nan 0.000 0.278 235 P C -0.291 176.874 177.300 -0.225 0.000 1.238 235 P CA -0.334 62.550 63.100 -0.360 0.000 0.794 235 P CB 1.730 33.247 31.700 -0.305 0.000 0.955 236 A N 2.001 124.652 122.820 -0.282 0.000 2.275 236 A HA 0.425 4.746 4.320 0.001 0.000 0.212 236 A C 1.567 179.076 177.584 -0.124 0.000 1.201 236 A CA 0.785 52.737 52.037 -0.143 0.000 0.843 236 A CB -1.038 17.887 19.000 -0.125 0.000 0.873 236 A HN 0.703 nan 8.150 nan 0.000 0.492 237 G N 0.539 109.237 108.800 -0.170 0.000 2.195 237 G HA2 -0.296 3.664 3.960 0.001 0.000 0.246 237 G HA3 -0.296 3.664 3.960 0.001 0.000 0.246 237 G C 0.370 175.197 174.900 -0.122 0.000 0.984 237 G CA 0.802 45.828 45.100 -0.123 0.000 0.633 237 G HN 0.850 nan 8.290 nan 0.000 0.525 238 D N -0.637 119.678 120.400 -0.142 0.000 2.479 238 D HA 0.458 5.099 4.640 0.001 0.000 0.218 238 D C 1.658 177.871 176.300 -0.146 0.000 1.177 238 D CA 0.783 54.712 54.000 -0.117 0.000 0.830 238 D CB -0.190 40.559 40.800 -0.084 0.000 1.014 238 D HN 1.559 nan 8.370 nan 0.000 0.503 239 G N 0.059 108.731 108.800 -0.214 0.000 2.284 239 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 239 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 239 G C 0.578 175.334 174.900 -0.239 0.000 1.009 239 G CA 0.263 45.225 45.100 -0.230 0.000 0.625 239 G HN 0.818 nan 8.290 nan 0.000 0.501 240 T N -1.015 113.411 114.554 -0.213 0.000 2.849 240 T HA 0.770 5.121 4.350 0.001 0.000 0.276 240 T C -0.065 174.386 174.700 -0.416 0.000 0.971 240 T CA -0.412 61.649 62.100 -0.066 0.000 0.949 240 T CB 1.714 70.568 68.868 -0.024 0.000 1.093 240 T HN 0.472 nan 8.240 nan 0.000 0.545 241 F N -0.420 119.274 119.950 -0.426 0.000 2.611 241 F HA 0.602 5.129 4.527 0.001 0.000 0.324 241 F C 0.401 175.643 175.800 -0.931 0.000 1.061 241 F CA -0.966 56.660 58.000 -0.622 0.000 0.954 241 F CB 2.275 40.926 39.000 -0.581 0.000 1.301 241 F HN 0.604 nan 8.300 nan 0.000 0.482 242 Q N 0.849 120.499 119.800 -0.250 0.000 2.433 242 Q HA 0.691 5.032 4.340 0.001 0.000 0.279 242 Q C -1.410 174.708 176.000 0.198 0.000 1.105 242 Q CA -1.330 54.474 55.803 0.002 0.000 0.815 242 Q CB 3.779 32.603 28.738 0.145 0.000 1.403 242 Q HN 0.571 nan 8.270 nan 0.000 0.435 243 K N 1.181 121.762 120.400 0.301 0.000 2.622 243 K HA 0.399 4.719 4.320 0.001 0.000 0.273 243 K C -2.144 174.525 176.600 0.115 0.000 0.957 243 K CA -0.564 55.810 56.287 0.145 0.000 0.861 243 K CB 1.746 34.387 32.500 0.235 0.000 1.405 243 K HN 0.797 nan 8.250 nan 0.000 0.406 244 W N 1.354 122.555 121.300 -0.165 0.000 3.167 244 W HA 0.812 5.473 4.660 0.001 0.000 0.324 244 W C -1.981 174.428 176.519 -0.184 0.000 1.230 244 W CA -1.028 56.124 57.345 -0.321 0.000 1.184 244 W CB 1.394 30.322 29.460 -0.887 0.000 1.414 244 W HN 0.708 nan 8.180 nan 0.000 0.551 245 A N 2.086 125.185 122.820 0.465 0.000 2.414 245 A HA 0.815 5.136 4.320 0.001 0.000 0.306 245 A C -0.707 177.255 177.584 0.630 0.000 1.054 245 A CA -0.412 51.924 52.037 0.500 0.000 0.724 245 A CB 1.811 21.017 19.000 0.344 0.000 1.267 245 A HN 0.974 nan 8.150 nan 0.000 0.418 246 S N -0.248 115.708 115.700 0.426 0.000 2.661 246 S HA 0.906 5.376 4.470 0.001 0.000 0.285 246 S C -0.704 173.755 174.600 -0.235 0.000 1.138 246 S CA -0.190 58.036 58.200 0.044 0.000 0.855 246 S CB 1.405 64.548 63.200 -0.096 0.000 1.136 246 S HN 2.050 nan 8.310 nan 0.000 0.484 247 V N -1.460 118.112 119.914 -0.569 0.000 2.969 247 V HA 0.654 4.775 4.120 0.001 0.000 0.304 247 V C -0.467 175.308 176.094 -0.531 0.000 1.192 247 V CA -1.059 60.914 62.300 -0.544 0.000 0.962 247 V CB 0.984 32.357 31.823 -0.749 0.000 1.045 247 V HN 0.857 nan 8.190 nan 0.000 0.428 248 V N 2.969 122.669 119.914 -0.357 0.000 2.715 248 V HA 0.546 4.667 4.120 0.001 0.000 0.299 248 V C 0.127 175.972 176.094 -0.414 0.000 1.054 248 V CA 0.046 62.157 62.300 -0.314 0.000 1.077 248 V CB 1.366 33.077 31.823 -0.186 0.000 0.972 248 V HN 0.751 nan 8.190 nan 0.000 0.484 249 V N 6.156 125.821 119.914 -0.416 0.000 2.808 249 V HA 0.415 4.535 4.120 0.001 0.000 0.308 249 V C -2.461 173.502 176.094 -0.217 0.000 1.099 249 V CA -1.633 60.390 62.300 -0.462 0.000 0.920 249 V CB 2.992 34.339 31.823 -0.793 0.000 1.014 249 V HN 0.765 nan 8.190 nan 0.000 0.425 250 P HA 0.110 nan 4.420 nan 0.000 0.271 250 P C -0.310 176.989 177.300 -0.002 0.000 1.226 250 P CA -0.234 62.856 63.100 -0.017 0.000 0.765 250 P CB 0.943 32.666 31.700 0.037 0.000 0.835 251 L N 4.079 125.301 121.223 -0.002 0.000 2.615 251 L HA 0.135 4.476 4.340 0.001 0.000 0.284 251 L C 1.475 178.387 176.870 0.070 0.000 1.237 251 L CA 2.317 57.179 54.840 0.038 0.000 0.905 251 L CB -1.051 41.035 42.059 0.045 0.000 1.149 251 L HN 0.863 nan 8.230 nan 0.000 0.499 252 G N 3.085 111.950 108.800 0.110 0.000 2.175 252 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 252 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 252 G C 0.893 175.871 174.900 0.130 0.000 0.982 252 G CA 0.365 45.536 45.100 0.119 0.000 0.641 252 G HN 0.591 nan 8.290 nan 0.000 0.527 253 K N 0.054 120.536 120.400 0.137 0.000 2.402 253 K HA 0.252 4.573 4.320 0.001 0.000 0.204 253 K C 1.709 178.465 176.600 0.260 0.000 1.056 253 K CA 0.646 57.042 56.287 0.183 0.000 1.069 253 K CB 0.512 33.133 32.500 0.202 0.000 0.888 253 K HN 0.398 nan 8.250 nan 0.000 0.546 254 E N 1.637 121.948 120.200 0.185 0.000 2.147 254 E HA -0.220 4.131 4.350 0.001 0.000 0.199 254 E C 1.506 178.308 176.600 0.336 0.000 1.005 254 E CA 1.512 58.004 56.400 0.152 0.000 0.810 254 E CB -0.167 29.575 29.700 0.070 0.000 0.736 254 E HN 0.339 nan 8.360 nan 0.000 0.460 255 Q N -0.044 119.964 119.800 0.347 0.000 2.472 255 Q HA 0.027 4.367 4.340 0.001 0.000 0.208 255 Q C 1.013 177.168 176.000 0.259 0.000 0.958 255 Q CA 0.362 56.355 55.803 0.316 0.000 0.932 255 Q CB 0.138 29.012 28.738 0.227 0.000 1.007 255 Q HN 0.265 nan 8.270 nan 0.000 0.508 256 N N -0.444 118.413 118.700 0.262 0.000 2.416 256 N HA -0.037 4.704 4.740 0.001 0.000 0.177 256 N C -0.386 175.204 175.510 0.133 0.000 1.036 256 N CA 0.620 53.755 53.050 0.141 0.000 0.901 256 N CB 0.228 38.736 38.487 0.035 0.000 0.976 256 N HN 0.189 nan 8.380 nan 0.000 0.444 257 Y N 0.126 120.529 120.300 0.170 0.000 2.301 257 Y HA 0.343 4.894 4.550 0.001 0.000 0.325 257 Y C 1.097 177.222 175.900 0.375 0.000 1.203 257 Y CA -0.431 57.821 58.100 0.254 0.000 1.255 257 Y CB 1.170 39.755 38.460 0.208 0.000 1.232 257 Y HN -0.289 nan 8.280 nan 0.000 0.501 258 T N 1.721 116.585 114.554 0.517 0.000 2.893 258 T HA 0.526 4.876 4.350 0.001 0.000 0.291 258 T C -1.249 173.487 174.700 0.059 0.000 1.028 258 T CA -0.598 61.668 62.100 0.277 0.000 0.995 258 T CB 0.830 69.781 68.868 0.138 0.000 1.051 258 T HN 0.853 nan 8.240 nan 0.000 0.470 259 c N 4.946 123.363 118.600 -0.306 0.000 2.435 259 c HA 0.887 5.458 4.570 0.001 0.000 0.333 259 c C -0.634 173.245 174.090 -0.352 0.000 1.202 259 c CA -0.602 55.317 56.329 -0.684 0.000 1.830 259 c CB 0.424 42.231 42.510 -1.171 0.000 2.326 259 c HN 0.973 nan 8.230 nan 0.000 0.507 260 R N 3.650 123.964 120.500 -0.309 0.000 2.750 260 R HA 0.753 5.093 4.340 0.001 0.000 0.281 260 R C -1.684 174.454 176.300 -0.270 0.000 0.972 260 R CA -0.595 55.339 56.100 -0.277 0.000 0.912 260 R CB 1.970 32.147 30.300 -0.206 0.000 1.187 260 R HN 0.585 nan 8.270 nan 0.000 0.464 261 V N 3.426 123.107 119.914 -0.389 0.000 2.482 261 V HA 0.385 4.506 4.120 0.001 0.000 0.295 261 V C -1.431 174.462 176.094 -0.336 0.000 1.026 261 V CA -0.863 61.290 62.300 -0.245 0.000 0.856 261 V CB 1.411 33.133 31.823 -0.169 0.000 1.001 261 V HN 0.573 nan 8.190 nan 0.000 0.424 262 Y N 3.699 123.947 120.300 -0.087 0.000 2.328 262 Y HA 0.771 5.322 4.550 0.001 0.000 0.336 262 Y C -0.060 175.815 175.900 -0.042 0.000 0.960 262 Y CA -0.692 57.372 58.100 -0.061 0.000 1.134 262 Y CB 1.462 39.881 38.460 -0.067 0.000 1.166 262 Y HN 0.810 nan 8.280 nan 0.000 0.464 263 H N 0.954 120.008 119.070 -0.026 0.000 3.029 263 H HA 0.218 4.775 4.556 0.001 0.000 0.358 263 H C 0.274 175.573 175.328 -0.049 0.000 1.129 263 H CA -0.987 55.004 56.048 -0.095 0.000 1.230 263 H CB 1.526 31.176 29.762 -0.186 0.000 1.827 263 H HN 0.744 nan 8.280 nan 0.000 0.530 264 E N 2.190 122.085 120.200 -0.509 0.000 2.501 264 E HA -0.067 4.283 4.350 0.001 0.000 0.203 264 E C 0.857 177.332 176.600 -0.207 0.000 1.072 264 E CA 0.971 57.179 56.400 -0.319 0.000 0.885 264 E CB 0.094 29.604 29.700 -0.317 0.000 0.813 264 E HN 0.677 nan 8.360 nan 0.000 0.556 265 G N 0.673 109.409 108.800 -0.106 0.000 2.719 265 G HA2 0.110 4.071 3.960 0.001 0.000 0.211 265 G HA3 0.110 4.071 3.960 0.001 0.000 0.211 265 G C 0.352 175.319 174.900 0.112 0.000 1.140 265 G CA -0.374 44.795 45.100 0.115 0.000 0.790 265 G HN 0.038 nan 8.290 nan 0.000 0.529 266 L N 2.134 123.420 121.223 0.105 0.000 2.367 266 L HA 0.274 4.615 4.340 0.001 0.000 0.275 266 L C -0.765 176.120 176.870 0.024 0.000 1.129 266 L CA -1.457 53.418 54.840 0.058 0.000 0.839 266 L CB 0.993 43.070 42.059 0.031 0.000 1.133 266 L HN -0.055 nan 8.230 nan 0.000 0.453 267 P HA -0.144 nan 4.420 nan 0.000 0.223 267 P C -0.392 176.907 177.300 -0.001 0.000 1.144 267 P CA 0.974 64.080 63.100 0.010 0.000 0.783 267 P CB 0.171 31.878 31.700 0.012 0.000 0.771 268 E N -1.845 118.349 120.200 -0.009 0.000 2.401 268 E HA 0.319 4.670 4.350 0.001 0.000 0.283 268 E C -3.223 173.337 176.600 -0.066 0.000 1.053 268 E CA -2.200 54.184 56.400 -0.027 0.000 0.842 268 E CB 0.171 29.855 29.700 -0.026 0.000 1.222 268 E HN -0.229 nan 8.360 nan 0.000 0.429 269 P HA -0.044 nan 4.420 nan 0.000 0.260 269 P C -0.203 176.955 177.300 -0.237 0.000 1.172 269 P CA 0.272 63.203 63.100 -0.282 0.000 0.760 269 P CB 0.485 31.855 31.700 -0.550 0.000 0.773 270 L N 3.534 124.628 121.223 -0.214 0.000 2.426 270 L HA 0.227 4.568 4.340 0.001 0.000 0.271 270 L C 0.925 177.687 176.870 -0.180 0.000 1.169 270 L CA 0.529 55.283 54.840 -0.144 0.000 0.836 270 L CB 0.172 42.173 42.059 -0.096 0.000 1.112 270 L HN 0.396 nan 8.230 nan 0.000 0.465 271 T N 4.151 118.635 114.554 -0.116 0.000 2.881 271 T HA 0.731 5.081 4.350 0.001 0.000 0.290 271 T C -0.812 173.855 174.700 -0.054 0.000 1.000 271 T CA -0.580 61.456 62.100 -0.106 0.000 0.978 271 T CB 1.816 70.635 68.868 -0.081 0.000 0.997 271 T HN 0.335 nan 8.240 nan 0.000 0.443 272 L N 0.077 121.269 121.223 -0.053 0.000 2.765 272 L HA 0.874 5.214 4.340 0.001 0.000 0.263 272 L C -0.831 176.072 176.870 0.056 0.000 1.068 272 L CA -1.207 53.640 54.840 0.012 0.000 0.903 272 L CB 1.348 43.428 42.059 0.034 0.000 1.512 272 L HN 0.593 nan 8.230 nan 0.000 0.404 273 R N -0.879 119.709 120.500 0.147 0.000 2.766 273 R HA 0.368 4.709 4.340 0.001 0.000 0.270 273 R C -1.366 175.162 176.300 0.379 0.000 1.035 273 R CA -0.770 55.494 56.100 0.274 0.000 0.911 273 R CB 1.830 32.279 30.300 0.249 0.000 1.243 273 R HN 0.837 nan 8.270 nan 0.000 0.460 274 W N 0.000 121.426 121.300 0.210 0.000 2.388 274 W HA 0.000 4.661 4.660 0.001 0.000 0.303 274 W CA 0.000 57.452 57.345 0.178 0.000 1.226 274 W CB 0.000 29.563 29.460 0.172 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535