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 2whk_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTVSPVNPNA QQTTKTVMNW LAHLPNRTEN RVLSGAFGGY SHDTFSMAEA DATA SEQUENCE DRIRSATGQS PAIYGcDYAR GWLETANIED SIDVScNGDL MSYWKNGGIP DATA SEQUENCE QISLHLANPA FQSGHFKTPI TNDQYKNILD SATAEGKRLN AMLSKIADGL DATA SEQUENCE QELENQGVPV LFRPLHEMNG EWFWWGLTSY NQKDNERISL YKQLYKKIYH DATA SEQUENCE YMTDTRGLDH LIWVYSPDAN RDFKTDFYPG ASYVDIVGLD AYFQDAYSIN DATA SEQUENCE GYDQLTALNK PFAFTEVGPQ TXXXXFDYSL FINAIKQKYP KTIYFLAWND DATA SEQUENCE EWSAAVNKGA SALYHDSWTL NKGEIWNGDS LTPIVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.451 175.328 0.205 0.000 0.993 1 H CA 0.000 56.130 56.048 0.137 0.000 1.023 1 H CB 0.000 29.814 29.762 0.087 0.000 1.292 2 T N 1.723 116.236 114.554 -0.068 0.000 2.770 2 T HA 0.471 4.927 4.350 0.176 0.000 0.283 2 T C -0.293 174.293 174.700 -0.189 0.000 0.988 2 T CA -0.585 61.450 62.100 -0.109 0.000 0.957 2 T CB 1.180 70.042 68.868 -0.010 0.000 0.930 2 T HN 0.421 nan 8.240 nan 0.000 0.443 3 V N 3.927 123.737 119.914 -0.173 0.000 2.364 3 V HA 0.380 4.605 4.120 0.176 0.000 0.272 3 V C 0.303 176.407 176.094 0.017 0.000 1.036 3 V CA -0.441 61.810 62.300 -0.082 0.000 0.880 3 V CB 1.255 33.036 31.823 -0.069 0.000 0.991 3 V HN 0.938 nan 8.190 nan 0.000 0.460 4 S N 6.474 122.194 115.700 0.033 0.000 2.565 4 S HA 0.564 5.140 4.470 0.176 0.000 0.290 4 S C -2.409 172.239 174.600 0.079 0.000 1.150 4 S CA -1.044 57.189 58.200 0.055 0.000 1.058 4 S CB 1.547 64.774 63.200 0.044 0.000 1.032 4 S HN 0.574 nan 8.310 nan 0.000 0.510 5 P HA -0.014 nan 4.420 nan 0.000 0.266 5 P C 1.141 178.511 177.300 0.117 0.000 1.193 5 P CA -0.242 62.940 63.100 0.136 0.000 0.770 5 P CB 0.299 32.087 31.700 0.146 0.000 0.836 6 V N -0.327 119.667 119.914 0.133 0.000 2.626 6 V HA -0.125 4.101 4.120 0.176 0.000 0.252 6 V C 0.914 177.048 176.094 0.066 0.000 1.067 6 V CA 1.292 63.621 62.300 0.048 0.000 1.081 6 V CB -1.191 30.610 31.823 -0.036 0.000 0.686 6 V HN 0.470 nan 8.190 nan 0.000 0.468 7 N N 2.668 121.471 118.700 0.171 0.000 2.399 7 N HA 0.196 5.042 4.740 0.176 0.000 0.259 7 N C -1.080 174.484 175.510 0.091 0.000 1.160 7 N CA -2.145 50.998 53.050 0.155 0.000 0.946 7 N CB 1.176 39.765 38.487 0.170 0.000 1.156 7 N HN 0.251 nan 8.380 nan 0.000 0.489 8 P HA -0.050 nan 4.420 nan 0.000 0.226 8 P C -0.067 177.257 177.300 0.040 0.000 1.153 8 P CA 0.863 63.988 63.100 0.041 0.000 0.777 8 P CB 0.411 32.126 31.700 0.024 0.000 0.794 9 N N -0.043 118.681 118.700 0.040 0.000 2.314 9 N HA 0.132 4.978 4.740 0.176 0.000 0.200 9 N C 0.617 176.149 175.510 0.038 0.000 1.135 9 N CA -0.033 53.036 53.050 0.031 0.000 0.835 9 N CB -0.088 38.410 38.487 0.018 0.000 0.989 9 N HN 0.109 nan 8.380 nan 0.000 0.478 10 A N 0.881 123.735 122.820 0.057 0.000 2.531 10 A HA 0.014 4.439 4.320 0.176 0.000 0.236 10 A C 0.682 178.297 177.584 0.051 0.000 1.062 10 A CA -0.093 51.983 52.037 0.067 0.000 0.760 10 A CB 0.248 19.303 19.000 0.090 0.000 0.995 10 A HN 0.285 nan 8.150 nan 0.000 0.501 11 Q N 0.414 120.241 119.800 0.046 0.000 2.414 11 Q HA -0.053 4.393 4.340 0.176 0.000 0.288 11 Q C 1.047 177.075 176.000 0.047 0.000 1.086 11 Q CA 0.303 56.126 55.803 0.034 0.000 0.943 11 Q CB 0.366 29.116 28.738 0.020 0.000 1.282 11 Q HN 0.886 nan 8.270 nan 0.000 0.438 12 Q N 1.378 121.206 119.800 0.048 0.000 2.096 12 Q HA -0.183 4.263 4.340 0.176 0.000 0.204 12 Q C 1.516 177.566 176.000 0.083 0.000 0.982 12 Q CA 2.658 58.498 55.803 0.061 0.000 0.850 12 Q CB -0.274 28.499 28.738 0.059 0.000 0.901 12 Q HN 0.809 nan 8.270 nan 0.000 0.422 13 T N -0.296 114.319 114.554 0.101 0.000 2.746 13 T HA -0.130 4.325 4.350 0.176 0.000 0.267 13 T C 1.728 176.495 174.700 0.112 0.000 1.039 13 T CA 1.724 63.918 62.100 0.156 0.000 1.142 13 T CB -0.591 68.404 68.868 0.211 0.000 0.866 13 T HN 0.409 nan 8.240 nan 0.000 0.444 14 T N 1.846 116.437 114.554 0.061 0.000 2.777 14 T HA -0.049 4.407 4.350 0.176 0.000 0.266 14 T C 2.033 176.781 174.700 0.080 0.000 1.040 14 T CA 1.024 63.154 62.100 0.049 0.000 1.141 14 T CB -0.152 68.737 68.868 0.035 0.000 0.868 14 T HN 0.425 nan 8.240 nan 0.000 0.444 15 K N 0.815 121.262 120.400 0.079 0.000 2.032 15 K HA -0.135 4.291 4.320 0.176 0.000 0.209 15 K C 2.759 179.412 176.600 0.089 0.000 1.048 15 K CA 1.885 58.221 56.287 0.082 0.000 0.927 15 K CB -0.453 32.088 32.500 0.068 0.000 0.712 15 K HN 0.518 nan 8.250 nan 0.000 0.441 16 T N -0.997 113.605 114.554 0.081 0.000 2.821 16 T HA -0.077 4.379 4.350 0.176 0.000 0.267 16 T C 2.093 176.848 174.700 0.092 0.000 1.046 16 T CA 1.052 63.194 62.100 0.070 0.000 1.139 16 T CB -0.559 68.332 68.868 0.038 0.000 0.871 16 T HN -0.077 nan 8.240 nan 0.000 0.454 17 V N 1.380 121.345 119.914 0.084 0.000 2.343 17 V HA -0.113 4.113 4.120 0.176 0.000 0.247 17 V C 2.699 178.942 176.094 0.248 0.000 1.051 17 V CA 2.112 64.484 62.300 0.119 0.000 1.036 17 V CB -0.772 31.120 31.823 0.115 0.000 0.654 17 V HN 0.424 nan 8.190 nan 0.000 0.451 18 M N 1.118 120.830 119.600 0.188 0.000 2.117 18 M HA -0.159 4.426 4.480 0.176 0.000 0.262 18 M C 1.846 178.269 176.300 0.204 0.000 1.065 18 M CA 2.168 57.583 55.300 0.192 0.000 1.114 18 M CB -0.994 31.697 32.600 0.153 0.000 1.361 18 M HN 0.404 nan 8.290 nan 0.000 0.408 19 N N -0.940 117.873 118.700 0.190 0.000 2.120 19 N HA -0.234 4.612 4.740 0.176 0.000 0.188 19 N C 1.550 177.250 175.510 0.316 0.000 1.024 19 N CA 1.872 55.045 53.050 0.205 0.000 0.852 19 N CB -0.583 37.980 38.487 0.126 0.000 1.003 19 N HN 0.608 nan 8.380 nan 0.000 0.424 20 W N 0.904 122.242 121.300 0.062 0.000 2.335 20 W HA -0.071 4.695 4.660 0.176 0.000 0.311 20 W C 1.763 178.338 176.519 0.092 0.000 1.213 20 W CA 1.298 58.664 57.345 0.035 0.000 1.274 20 W CB -0.411 29.019 29.460 -0.050 0.000 1.148 20 W HN 0.086 nan 8.180 nan 0.000 0.498 21 L N 0.552 121.954 121.223 0.298 0.000 2.042 21 L HA -0.238 4.207 4.340 0.176 0.000 0.210 21 L C 2.721 179.607 176.870 0.026 0.000 1.076 21 L CA 1.593 56.502 54.840 0.114 0.000 0.749 21 L CB -1.370 40.841 42.059 0.254 0.000 0.893 21 L HN 0.126 nan 8.230 nan 0.000 0.432 22 A N -0.917 121.957 122.820 0.090 0.000 2.019 22 A HA -0.218 4.208 4.320 0.176 0.000 0.219 22 A C 1.727 179.251 177.584 -0.101 0.000 1.164 22 A CA 1.497 53.541 52.037 0.012 0.000 0.644 22 A CB -0.743 18.255 19.000 -0.004 0.000 0.805 22 A HN 0.499 nan 8.150 nan 0.000 0.449 23 H N -0.876 118.154 119.070 -0.068 0.000 2.539 23 H HA 0.307 4.970 4.556 0.177 0.000 0.269 23 H C 1.573 176.791 175.328 -0.184 0.000 0.980 23 H CA 0.105 56.102 56.048 -0.085 0.000 1.152 23 H CB -0.035 29.680 29.762 -0.079 0.000 1.407 23 H HN 0.371 nan 8.280 nan 0.000 0.564 24 L N 0.666 121.783 121.223 -0.176 0.000 2.042 24 L HA -0.105 4.341 4.340 0.176 0.000 0.210 24 L C -0.596 176.162 176.870 -0.188 0.000 1.076 24 L CA 1.063 55.745 54.840 -0.263 0.000 0.749 24 L CB -1.029 40.850 42.059 -0.299 0.000 0.893 24 L HN 0.237 nan 8.230 nan 0.000 0.432 25 P HA -0.048 nan 4.420 nan 0.000 0.239 25 P C 0.571 177.796 177.300 -0.126 0.000 1.184 25 P CA 0.808 63.838 63.100 -0.116 0.000 0.760 25 P CB -0.072 31.612 31.700 -0.027 0.000 0.884 26 N N -0.574 118.065 118.700 -0.102 0.000 2.467 26 N HA 0.004 4.850 4.740 0.176 0.000 0.184 26 N C 0.734 176.175 175.510 -0.114 0.000 1.106 26 N CA 0.452 53.456 53.050 -0.076 0.000 0.892 26 N CB -0.087 38.395 38.487 -0.010 0.000 0.969 26 N HN 0.259 nan 8.380 nan 0.000 0.454 27 R N -0.321 120.070 120.500 -0.182 0.000 2.543 27 R HA 0.213 4.659 4.340 0.176 0.000 0.268 27 R C 1.408 177.535 176.300 -0.287 0.000 1.067 27 R CA 0.076 56.053 56.100 -0.205 0.000 1.142 27 R CB 0.474 30.639 30.300 -0.224 0.000 1.110 27 R HN 0.123 nan 8.270 nan 0.000 0.549 28 T N -2.892 111.526 114.554 -0.227 0.000 3.044 28 T HA 0.054 4.510 4.350 0.176 0.000 0.250 28 T C 0.192 174.716 174.700 -0.292 0.000 1.081 28 T CA -0.011 61.947 62.100 -0.238 0.000 1.040 28 T CB -0.058 68.760 68.868 -0.083 0.000 0.962 28 T HN 0.738 nan 8.240 nan 0.000 0.506 29 E N 0.043 120.097 120.200 -0.244 0.000 2.433 29 E HA 0.454 4.910 4.350 0.176 0.000 0.278 29 E C -1.171 175.349 176.600 -0.132 0.000 0.976 29 E CA -1.300 55.005 56.400 -0.158 0.000 0.793 29 E CB 0.464 30.159 29.700 -0.010 0.000 1.311 29 E HN -0.145 nan 8.360 nan 0.000 0.460 30 N N 0.983 119.663 118.700 -0.033 0.000 2.696 30 N HA -0.210 4.636 4.740 0.176 0.000 0.256 30 N C -0.154 175.307 175.510 -0.081 0.000 1.031 30 N CA 1.377 54.430 53.050 0.005 0.000 0.730 30 N CB -0.823 37.688 38.487 0.041 0.000 0.894 30 N HN 0.744 nan 8.380 nan 0.000 0.544 31 R N -2.379 118.059 120.500 -0.102 0.000 2.531 31 R HA 0.295 4.741 4.340 0.176 0.000 0.316 31 R C -0.232 176.061 176.300 -0.010 0.000 0.955 31 R CA -0.108 55.892 56.100 -0.167 0.000 1.120 31 R CB 0.730 30.808 30.300 -0.370 0.000 1.361 31 R HN -0.005 nan 8.270 nan 0.000 0.534 32 V N 2.505 122.494 119.914 0.125 0.000 2.447 32 V HA 0.298 4.524 4.120 0.176 0.000 0.292 32 V C -0.706 175.496 176.094 0.180 0.000 1.021 32 V CA -0.951 61.487 62.300 0.229 0.000 0.850 32 V CB 1.758 33.812 31.823 0.384 0.000 1.005 32 V HN 0.061 nan 8.190 nan 0.000 0.426 33 L N 4.746 126.061 121.223 0.153 0.000 2.410 33 L HA 0.310 4.756 4.340 0.176 0.000 0.273 33 L C 1.069 177.820 176.870 -0.199 0.000 1.144 33 L CA 0.910 55.790 54.840 0.066 0.000 0.863 33 L CB 1.166 43.295 42.059 0.117 0.000 1.140 33 L HN 0.890 nan 8.230 nan 0.000 0.463 34 S N 1.521 117.022 115.700 -0.331 0.000 2.593 34 S HA 0.800 5.376 4.470 0.176 0.000 0.269 34 S C 0.154 174.457 174.600 -0.495 0.000 1.334 34 S CA -0.208 57.485 58.200 -0.845 0.000 1.015 34 S CB 1.386 64.284 63.200 -0.503 0.000 0.912 34 S HN 0.884 nan 8.310 nan 0.000 0.541 35 G N -0.694 107.784 108.800 -0.538 0.000 2.720 35 G HA2 0.716 4.782 3.960 0.176 0.000 0.295 35 G HA3 0.716 4.782 3.960 0.176 0.000 0.295 35 G C -1.476 173.500 174.900 0.127 0.000 1.437 35 G CA -0.455 44.597 45.100 -0.079 0.000 0.886 35 G HN 1.258 nan 8.290 nan 0.000 0.509 36 A N 0.440 123.337 122.820 0.129 0.000 2.455 36 A HA 0.691 5.117 4.320 0.176 0.000 0.300 36 A C -1.472 176.018 177.584 -0.157 0.000 1.040 36 A CA -0.670 51.420 52.037 0.089 0.000 0.697 36 A CB 1.581 20.676 19.000 0.158 0.000 1.265 36 A HN 1.431 nan 8.150 nan 0.000 0.407 37 F N 2.796 122.531 119.950 -0.358 0.000 2.472 37 F HA 0.505 5.142 4.527 0.182 0.000 0.364 37 F C 1.171 176.518 175.800 -0.756 0.000 1.090 37 F CA 0.272 57.872 58.000 -0.666 0.000 1.188 37 F CB 1.285 39.619 39.000 -1.110 0.000 1.105 37 F HN 0.559 nan 8.300 nan 0.000 0.536 38 G N 3.087 111.043 108.800 -1.407 0.000 2.777 38 G HA2 0.425 4.491 3.960 0.176 0.000 0.211 38 G HA3 0.425 4.491 3.960 0.176 0.000 0.211 38 G C 0.551 174.775 174.900 -1.126 0.000 1.149 38 G CA 0.406 44.718 45.100 -1.313 0.000 0.785 38 G HN 1.374 nan 8.290 nan 0.000 0.536 39 G N -1.388 106.332 108.800 -1.800 0.000 2.353 39 G HA2 0.023 4.089 3.960 0.176 0.000 0.615 39 G HA3 0.023 4.089 3.960 0.176 0.000 0.615 39 G C -1.138 173.412 174.900 -0.584 0.000 1.280 39 G CA -1.054 43.313 45.100 -1.222 0.000 1.000 39 G HN 0.185 nan 8.290 nan 0.000 0.516 40 Y N 0.589 120.953 120.300 0.107 0.000 2.313 40 Y HA 0.614 5.268 4.550 0.173 0.000 0.332 40 Y C 1.298 177.344 175.900 0.242 0.000 1.071 40 Y CA 0.346 58.620 58.100 0.289 0.000 1.169 40 Y CB 1.813 40.523 38.460 0.415 0.000 1.192 40 Y HN 0.602 nan 8.280 nan 0.000 0.487 41 S N 2.479 118.371 115.700 0.321 0.000 2.552 41 S HA -0.067 4.509 4.470 0.176 0.000 0.289 41 S C 0.208 174.983 174.600 0.291 0.000 1.304 41 S CA 0.242 58.577 58.200 0.226 0.000 1.063 41 S CB -0.400 62.892 63.200 0.154 0.000 0.848 41 S HN 0.873 nan 8.310 nan 0.000 0.499 42 H N 1.659 120.819 119.070 0.150 0.000 2.692 42 H HA -0.177 4.485 4.556 0.176 0.000 0.316 42 H C -0.084 175.329 175.328 0.142 0.000 1.176 42 H CA 1.571 57.690 56.048 0.119 0.000 1.142 42 H CB -0.991 28.810 29.762 0.065 0.000 1.475 42 H HN 0.799 nan 8.280 nan 0.000 0.423 43 D N -2.762 117.707 120.400 0.116 0.000 2.334 43 D HA 0.018 4.763 4.640 0.176 0.000 0.095 43 D C 1.516 177.896 176.300 0.134 0.000 1.492 43 D CA 1.578 55.655 54.000 0.128 0.000 1.287 43 D CB -0.352 40.615 40.800 0.280 0.000 2.525 43 D HN 0.265 nan 8.370 nan 0.000 0.221 44 T N -1.759 112.923 114.554 0.213 0.000 3.004 44 T HA 0.287 4.743 4.350 0.176 0.000 0.266 44 T C 0.470 175.198 174.700 0.046 0.000 0.986 44 T CA -0.423 61.753 62.100 0.125 0.000 0.902 44 T CB -0.294 68.672 68.868 0.163 0.000 1.118 44 T HN 0.105 nan 8.240 nan 0.000 0.522 45 F N 4.375 124.308 119.950 -0.028 0.000 2.578 45 F HA 0.475 5.107 4.527 0.175 0.000 0.381 45 F C 0.399 176.177 175.800 -0.037 0.000 1.069 45 F CA 0.239 58.172 58.000 -0.110 0.000 1.231 45 F CB 0.439 39.398 39.000 -0.068 0.000 1.086 45 F HN 0.415 nan 8.300 nan 0.000 0.564 46 S N 5.888 121.074 115.700 -0.857 0.000 2.672 46 S HA 0.388 4.963 4.470 0.176 0.000 0.271 46 S C -0.228 174.009 174.600 -0.604 0.000 1.171 46 S CA -1.042 56.818 58.200 -0.567 0.000 0.817 46 S CB 1.287 64.353 63.200 -0.222 0.000 1.150 46 S HN 0.524 nan 8.310 nan 0.000 0.478 47 M N 1.144 120.564 119.600 -0.301 0.000 2.563 47 M HA 0.308 4.894 4.480 0.176 0.000 0.231 47 M C 1.886 178.098 176.300 -0.146 0.000 1.136 47 M CA 0.560 55.719 55.300 -0.236 0.000 1.026 47 M CB -1.616 30.883 32.600 -0.168 0.000 1.597 47 M HN 0.885 nan 8.290 nan 0.000 0.495 48 A N 0.469 123.215 122.820 -0.124 0.000 1.933 48 A HA -0.173 4.253 4.320 0.176 0.000 0.218 48 A C 2.210 179.765 177.584 -0.049 0.000 1.175 48 A CA 1.961 53.950 52.037 -0.080 0.000 0.628 48 A CB -0.377 18.575 19.000 -0.080 0.000 0.814 48 A HN 0.408 nan 8.150 nan 0.000 0.444 49 E N 0.318 120.507 120.200 -0.019 0.000 2.072 49 E HA -0.014 4.442 4.350 0.176 0.000 0.191 49 E C 2.016 178.646 176.600 0.050 0.000 0.985 49 E CA 1.511 57.926 56.400 0.025 0.000 0.801 49 E CB -0.517 29.201 29.700 0.031 0.000 0.750 49 E HN 0.438 nan 8.360 nan 0.000 0.452 50 A N 0.982 123.835 122.820 0.055 0.000 1.908 50 A HA -0.220 4.206 4.320 0.176 0.000 0.218 50 A C 1.902 179.450 177.584 -0.060 0.000 1.181 50 A CA 2.029 54.040 52.037 -0.044 0.000 0.627 50 A CB -0.759 18.054 19.000 -0.312 0.000 0.818 50 A HN 0.307 nan 8.150 nan 0.000 0.445 51 D N -0.703 119.655 120.400 -0.070 0.000 2.144 51 D HA -0.093 4.653 4.640 0.176 0.000 0.200 51 D C 2.167 178.436 176.300 -0.051 0.000 0.978 51 D CA 0.967 54.932 54.000 -0.060 0.000 0.833 51 D CB -0.369 40.397 40.800 -0.057 0.000 0.961 51 D HN 0.441 nan 8.370 nan 0.000 0.470 52 R N 0.293 120.767 120.500 -0.044 0.000 2.091 52 R HA -0.065 4.381 4.340 0.176 0.000 0.238 52 R C 2.508 178.769 176.300 -0.064 0.000 1.136 52 R CA 0.768 56.844 56.100 -0.040 0.000 0.959 52 R CB -0.239 30.046 30.300 -0.025 0.000 0.856 52 R HN 0.238 nan 8.270 nan 0.000 0.437 53 I N 0.128 120.640 120.570 -0.098 0.000 2.252 53 I HA -0.247 4.029 4.170 0.176 0.000 0.245 53 I C 2.365 178.361 176.117 -0.201 0.000 1.102 53 I CA 1.241 62.413 61.300 -0.212 0.000 1.385 53 I CB -0.194 37.616 38.000 -0.317 0.000 1.064 53 I HN 0.101 nan 8.210 nan 0.000 0.414 54 R N -0.025 120.400 120.500 -0.124 0.000 2.105 54 R HA -0.169 4.277 4.340 0.176 0.000 0.239 54 R C 2.556 178.828 176.300 -0.047 0.000 1.135 54 R CA 1.711 57.764 56.100 -0.078 0.000 0.967 54 R CB -0.426 29.842 30.300 -0.053 0.000 0.861 54 R HN 0.241 nan 8.270 nan 0.000 0.442 55 S N -0.060 115.614 115.700 -0.043 0.000 2.371 55 S HA -0.056 4.520 4.470 0.176 0.000 0.224 55 S C 1.947 176.542 174.600 -0.007 0.000 1.029 55 S CA 1.089 59.278 58.200 -0.020 0.000 0.978 55 S CB -0.034 63.155 63.200 -0.018 0.000 0.833 55 S HN 0.444 nan 8.310 nan 0.000 0.466 56 A N 0.207 123.014 122.820 -0.022 0.000 1.970 56 A HA 0.034 4.460 4.320 0.176 0.000 0.216 56 A C 2.257 179.858 177.584 0.029 0.000 1.170 56 A CA 1.934 53.971 52.037 0.001 0.000 0.645 56 A CB -0.706 18.287 19.000 -0.011 0.000 0.816 56 A HN 0.706 nan 8.150 nan 0.000 0.447 57 T N -6.571 107.976 114.554 -0.011 0.000 2.975 57 T HA 0.422 4.877 4.350 0.176 0.000 0.261 57 T C 1.397 176.183 174.700 0.144 0.000 0.984 57 T CA 1.115 63.243 62.100 0.047 0.000 0.911 57 T CB 0.335 69.079 68.868 -0.206 0.000 1.127 57 T HN 1.701 nan 8.240 nan 0.000 0.514 58 G N 1.319 110.157 108.800 0.064 0.000 2.184 58 G HA2 -0.199 3.867 3.960 0.176 0.000 0.264 58 G HA3 -0.199 3.867 3.960 0.176 0.000 0.264 58 G C -0.128 174.812 174.900 0.066 0.000 0.975 58 G CA 0.438 45.588 45.100 0.083 0.000 0.642 58 G HN 0.729 nan 8.290 nan 0.000 0.536 59 Q N -0.446 119.357 119.800 0.005 0.000 2.458 59 Q HA 0.767 5.213 4.340 0.176 0.000 0.282 59 Q C -0.594 175.380 176.000 -0.045 0.000 1.106 59 Q CA -0.485 55.334 55.803 0.027 0.000 0.814 59 Q CB 2.028 30.831 28.738 0.110 0.000 1.425 59 Q HN 0.207 nan 8.270 nan 0.000 0.437 60 S N 1.570 117.303 115.700 0.055 0.000 2.566 60 S HA 0.643 5.219 4.470 0.176 0.000 0.298 60 S C -2.553 172.224 174.600 0.295 0.000 1.083 60 S CA -1.259 56.994 58.200 0.088 0.000 0.978 60 S CB 1.757 64.990 63.200 0.055 0.000 1.073 60 S HN 0.359 nan 8.310 nan 0.000 0.491 61 P HA 0.113 nan 4.420 nan 0.000 0.265 61 P C 0.195 177.724 177.300 0.382 0.000 1.193 61 P CA 0.017 63.383 63.100 0.443 0.000 0.765 61 P CB 0.487 32.427 31.700 0.401 0.000 0.823 62 A N 4.565 127.534 122.820 0.248 0.000 1.933 62 A HA -0.069 4.357 4.320 0.176 0.000 0.218 62 A C 1.202 178.974 177.584 0.313 0.000 1.175 62 A CA 1.174 53.355 52.037 0.241 0.000 0.628 62 A CB -0.707 18.388 19.000 0.157 0.000 0.814 62 A HN 0.576 nan 8.150 nan 0.000 0.444 63 I N -1.547 119.137 120.570 0.190 0.000 2.377 63 I HA 0.385 4.661 4.170 0.176 0.000 0.293 63 I C -0.966 175.209 176.117 0.097 0.000 0.987 63 I CA -0.649 60.714 61.300 0.104 0.000 1.185 63 I CB 1.547 39.478 38.000 -0.115 0.000 1.341 63 I HN 0.212 nan 8.210 nan 0.000 0.455 64 Y N 4.040 124.193 120.300 -0.245 0.000 2.376 64 Y HA 0.683 5.340 4.550 0.179 0.000 0.340 64 Y C 0.257 176.065 175.900 -0.153 0.000 0.965 64 Y CA -0.865 57.006 58.100 -0.381 0.000 1.078 64 Y CB 2.084 39.934 38.460 -1.017 0.000 1.193 64 Y HN 0.544 nan 8.280 nan 0.000 0.452 65 G N 2.917 111.508 108.800 -0.349 0.000 2.388 65 G HA2 0.511 4.577 3.960 0.176 0.000 0.330 65 G HA3 0.511 4.577 3.960 0.176 0.000 0.330 65 G C -1.491 173.350 174.900 -0.099 0.000 1.142 65 G CA -0.486 44.552 45.100 -0.103 0.000 0.908 65 G HN 0.828 nan 8.290 nan 0.000 0.473 66 c N 1.826 120.414 118.600 -0.020 0.000 2.707 66 c HA 0.758 5.434 4.570 0.176 0.000 0.313 66 c C -1.193 172.934 174.090 0.062 0.000 1.209 66 c CA -0.818 55.472 56.329 -0.065 0.000 1.635 66 c CB 1.815 44.100 42.510 -0.374 0.000 2.206 66 c HN 0.722 nan 8.230 nan 0.000 0.485 67 D N 2.428 122.928 120.400 0.166 0.000 2.408 67 D HA 0.297 5.043 4.640 0.176 0.000 0.243 67 D C -0.176 176.321 176.300 0.329 0.000 1.075 67 D CA -0.186 53.956 54.000 0.236 0.000 0.832 67 D CB 1.063 42.073 40.800 0.349 0.000 1.162 67 D HN 0.654 nan 8.370 nan 0.000 0.515 68 Y N 1.377 121.779 120.300 0.169 0.000 2.457 68 Y HA 0.179 4.835 4.550 0.178 0.000 0.292 68 Y C 1.090 177.066 175.900 0.128 0.000 1.125 68 Y CA -0.025 58.143 58.100 0.114 0.000 1.254 68 Y CB -0.012 38.496 38.460 0.081 0.000 1.012 68 Y HN 0.376 nan 8.280 nan 0.000 0.555 69 A N 0.513 123.541 122.820 0.348 0.000 2.267 69 A HA 0.642 5.068 4.320 0.176 0.000 0.315 69 A C -0.234 177.352 177.584 0.005 0.000 1.297 69 A CA -0.753 51.397 52.037 0.188 0.000 0.865 69 A CB 0.221 19.366 19.000 0.242 0.000 1.165 69 A HN 0.119 nan 8.150 nan 0.000 0.513 70 R N 2.306 122.590 120.500 -0.360 0.000 3.570 70 R HA 0.312 4.758 4.340 0.176 0.000 0.233 70 R C 1.368 176.848 176.300 -1.366 0.000 1.492 70 R CA 0.352 55.689 56.100 -1.271 0.000 1.504 70 R CB 0.383 30.104 30.300 -0.965 0.000 1.314 70 R HN 0.761 nan 8.270 nan 0.000 0.687 71 G N 0.207 108.435 108.800 -0.953 0.000 2.776 71 G HA2 -0.176 3.889 3.960 0.176 0.000 0.209 71 G HA3 -0.176 3.889 3.960 0.176 0.000 0.209 71 G C 0.615 175.261 174.900 -0.424 0.000 1.145 71 G CA -0.131 44.742 45.100 -0.378 0.000 0.791 71 G HN 0.743 nan 8.290 nan 0.000 0.530 72 W N -0.104 120.810 121.300 -0.643 0.000 2.770 72 W HA 0.488 5.253 4.660 0.176 0.000 0.256 72 W C 0.420 176.855 176.519 -0.140 0.000 1.291 72 W CA -0.774 56.353 57.345 -0.363 0.000 1.396 72 W CB -0.273 28.941 29.460 -0.410 0.000 1.114 72 W HN -0.187 nan 8.180 nan 0.000 0.637 73 L N 2.746 123.725 121.223 -0.407 0.000 2.380 73 L HA 0.155 4.601 4.340 0.176 0.000 0.273 73 L C 0.501 177.325 176.870 -0.077 0.000 1.138 73 L CA -0.055 54.678 54.840 -0.178 0.000 0.832 73 L CB 0.585 42.483 42.059 -0.269 0.000 1.124 73 L HN 0.037 nan 8.230 nan 0.000 0.454 74 E N 2.375 122.564 120.200 -0.017 0.000 2.167 74 E HA 0.332 4.787 4.350 0.176 0.000 0.284 74 E C -0.425 176.176 176.600 0.002 0.000 1.016 74 E CA -0.387 56.014 56.400 0.002 0.000 0.817 74 E CB 1.208 30.917 29.700 0.015 0.000 1.080 74 E HN 0.602 nan 8.360 nan 0.000 0.397 75 T N -1.469 113.089 114.554 0.006 0.000 2.896 75 T HA 0.529 4.984 4.350 0.176 0.000 0.297 75 T C 0.790 175.496 174.700 0.011 0.000 1.108 75 T CA -0.466 61.635 62.100 0.001 0.000 1.004 75 T CB 1.694 70.552 68.868 -0.015 0.000 1.159 75 T HN 0.307 nan 8.240 nan 0.000 0.499 76 A N 1.556 124.380 122.820 0.008 0.000 1.877 76 A HA 0.093 4.519 4.320 0.176 0.000 0.216 76 A C 0.992 178.580 177.584 0.007 0.000 1.186 76 A CA 0.846 52.889 52.037 0.009 0.000 0.620 76 A CB -0.661 18.342 19.000 0.006 0.000 0.822 76 A HN 0.811 nan 8.150 nan 0.000 0.443 77 N N -1.031 117.669 118.700 0.000 0.000 2.321 77 N HA 0.333 5.179 4.740 0.176 0.000 0.299 77 N C 0.550 176.056 175.510 -0.006 0.000 1.048 77 N CA -0.346 52.702 53.050 -0.004 0.000 0.836 77 N CB 1.990 40.471 38.487 -0.009 0.000 1.269 77 N HN 0.256 nan 8.380 nan 0.000 0.486 78 I N 1.719 122.287 120.570 -0.004 0.000 2.264 78 I HA -0.267 4.008 4.170 0.176 0.000 0.248 78 I C 2.272 178.382 176.117 -0.011 0.000 1.111 78 I CA 1.534 62.832 61.300 -0.003 0.000 1.382 78 I CB 0.221 38.217 38.000 -0.007 0.000 1.060 78 I HN 0.586 nan 8.210 nan 0.000 0.418 79 E N 0.093 120.283 120.200 -0.016 0.000 2.409 79 E HA -0.257 4.199 4.350 0.176 0.000 0.198 79 E C 1.091 177.673 176.600 -0.029 0.000 1.024 79 E CA 1.087 57.476 56.400 -0.019 0.000 0.861 79 E CB -0.585 29.102 29.700 -0.022 0.000 0.788 79 E HN 0.521 nan 8.360 nan 0.000 0.521 80 D N 1.822 122.204 120.400 -0.030 0.000 2.265 80 D HA -0.136 4.609 4.640 0.176 0.000 0.208 80 D C 1.968 178.239 176.300 -0.049 0.000 0.977 80 D CA 1.673 55.650 54.000 -0.037 0.000 0.871 80 D CB -0.227 40.556 40.800 -0.028 0.000 0.925 80 D HN 0.397 nan 8.370 nan 0.000 0.485 81 S N -0.159 115.506 115.700 -0.059 0.000 2.474 81 S HA -0.082 4.494 4.470 0.176 0.000 0.235 81 S C 0.967 175.524 174.600 -0.072 0.000 0.997 81 S CA 0.138 58.276 58.200 -0.103 0.000 0.949 81 S CB -0.055 63.072 63.200 -0.122 0.000 0.766 81 S HN 0.038 nan 8.310 nan 0.000 0.517 82 I N 2.926 123.475 120.570 -0.036 0.000 2.371 82 I HA 0.458 4.734 4.170 0.176 0.000 0.290 82 I C -0.076 175.996 176.117 -0.074 0.000 1.028 82 I CA -0.472 60.815 61.300 -0.022 0.000 1.345 82 I CB 0.750 38.738 38.000 -0.021 0.000 1.407 82 I HN 0.272 nan 8.210 nan 0.000 0.501 83 D N 5.495 125.850 120.400 -0.076 0.000 2.879 83 D HA 0.330 5.076 4.640 0.176 0.000 0.236 83 D C -0.071 176.075 176.300 -0.257 0.000 1.171 83 D CA -0.290 53.633 54.000 -0.128 0.000 0.868 83 D CB 3.078 43.868 40.800 -0.017 0.000 1.598 83 D HN 0.312 nan 8.370 nan 0.000 0.497 84 V N 1.219 120.911 119.914 -0.370 0.000 3.159 84 V HA 0.153 4.379 4.120 0.176 0.000 0.333 84 V C 1.448 177.421 176.094 -0.202 0.000 1.424 84 V CA 0.611 62.582 62.300 -0.547 0.000 1.125 84 V CB -0.212 31.143 31.823 -0.779 0.000 1.075 84 V HN 0.482 nan 8.190 nan 0.000 0.482 85 S N 0.610 116.238 115.700 -0.120 0.000 2.474 85 S HA -0.203 4.373 4.470 0.176 0.000 0.235 85 S C 1.836 176.413 174.600 -0.039 0.000 0.997 85 S CA 1.170 59.336 58.200 -0.056 0.000 0.949 85 S CB -1.327 61.861 63.200 -0.020 0.000 0.766 85 S HN 1.116 nan 8.310 nan 0.000 0.517 86 c N 0.936 119.460 118.600 -0.127 0.000 2.449 86 c HA 0.151 4.827 4.570 0.176 0.000 0.283 86 c C 2.314 176.286 174.090 -0.196 0.000 1.453 86 c CA -0.006 56.092 56.329 -0.385 0.000 1.779 86 c CB -1.871 39.971 42.510 -1.114 0.000 1.779 86 c HN 0.412 nan 8.230 nan 0.000 0.546 87 N N 2.341 121.014 118.700 -0.046 0.000 2.094 87 N HA -0.051 4.794 4.740 0.176 0.000 0.191 87 N C 2.055 177.593 175.510 0.046 0.000 1.023 87 N CA 2.201 55.265 53.050 0.024 0.000 0.857 87 N CB -0.959 37.548 38.487 0.034 0.000 1.013 87 N HN 0.710 nan 8.380 nan 0.000 0.426 88 G N 1.087 109.915 108.800 0.047 0.000 2.476 88 G HA2 -0.260 3.805 3.960 0.176 0.000 0.218 88 G HA3 -0.260 3.805 3.960 0.176 0.000 0.218 88 G C 1.218 176.191 174.900 0.121 0.000 1.164 88 G CA 1.061 46.206 45.100 0.074 0.000 0.768 88 G HN 0.260 nan 8.290 nan 0.000 0.560 89 D N 0.330 120.830 120.400 0.166 0.000 2.144 89 D HA -0.031 4.715 4.640 0.176 0.000 0.200 89 D C 2.702 179.172 176.300 0.285 0.000 0.978 89 D CA 0.399 54.554 54.000 0.258 0.000 0.833 89 D CB -0.163 40.907 40.800 0.451 0.000 0.961 89 D HN 0.305 nan 8.370 nan 0.000 0.470 90 L N 0.029 121.381 121.223 0.215 0.000 2.056 90 L HA -0.116 4.330 4.340 0.176 0.000 0.207 90 L C 2.611 179.638 176.870 0.260 0.000 1.078 90 L CA 0.817 55.791 54.840 0.224 0.000 0.749 90 L CB -0.329 41.792 42.059 0.102 0.000 0.901 90 L HN 0.012 nan 8.230 nan 0.000 0.433 91 M N -0.943 118.772 119.600 0.192 0.000 2.132 91 M HA -0.169 4.417 4.480 0.176 0.000 0.263 91 M C 2.470 178.909 176.300 0.232 0.000 1.065 91 M CA 1.493 56.913 55.300 0.200 0.000 1.122 91 M CB -0.283 32.390 32.600 0.121 0.000 1.365 91 M HN 0.144 nan 8.290 nan 0.000 0.411 92 S N -0.537 115.275 115.700 0.187 0.000 2.382 92 S HA -0.153 4.423 4.470 0.176 0.000 0.228 92 S C 1.688 176.372 174.600 0.140 0.000 1.027 92 S CA 1.025 59.305 58.200 0.133 0.000 0.991 92 S CB -0.418 62.845 63.200 0.105 0.000 0.823 92 S HN 0.397 nan 8.310 nan 0.000 0.469 93 Y N 1.167 121.535 120.300 0.113 0.000 2.181 93 Y HA -0.186 4.470 4.550 0.178 0.000 0.288 93 Y C 2.196 178.184 175.900 0.147 0.000 1.146 93 Y CA 1.622 59.785 58.100 0.104 0.000 1.164 93 Y CB -0.299 38.249 38.460 0.147 0.000 0.982 93 Y HN 0.428 nan 8.280 nan 0.000 0.515 94 W N 1.314 122.715 121.300 0.168 0.000 2.355 94 W HA -0.246 4.519 4.660 0.175 0.000 0.309 94 W C 1.707 178.218 176.519 -0.013 0.000 1.206 94 W CA 2.054 59.459 57.345 0.100 0.000 1.284 94 W CB -0.318 29.204 29.460 0.103 0.000 1.145 94 W HN 0.059 nan 8.180 nan 0.000 0.502 95 K N 0.032 120.407 120.400 -0.041 0.000 2.211 95 K HA -0.177 4.249 4.320 0.176 0.000 0.204 95 K C 1.062 177.482 176.600 -0.300 0.000 1.047 95 K CA 1.395 57.550 56.287 -0.220 0.000 0.935 95 K CB -0.261 32.207 32.500 -0.053 0.000 0.728 95 K HN 0.083 nan 8.250 nan 0.000 0.452 96 N N -0.543 118.009 118.700 -0.248 0.000 2.268 96 N HA 0.061 4.907 4.740 0.176 0.000 0.204 96 N C 0.432 175.759 175.510 -0.304 0.000 1.124 96 N CA 0.688 53.576 53.050 -0.270 0.000 0.838 96 N CB 1.437 39.771 38.487 -0.254 0.000 0.994 96 N HN 0.330 nan 8.380 nan 0.000 0.489 97 G N -0.999 107.608 108.800 -0.322 0.000 2.138 97 G HA2 -0.142 3.924 3.960 0.176 0.000 0.193 97 G HA3 -0.142 3.924 3.960 0.176 0.000 0.193 97 G C 0.350 175.198 174.900 -0.087 0.000 0.998 97 G CA -0.179 44.806 45.100 -0.192 0.000 0.668 97 G HN 0.616 nan 8.290 nan 0.000 0.516 98 G N -1.022 107.727 108.800 -0.084 0.000 3.075 98 G HA2 0.825 4.890 3.960 0.176 0.000 0.253 98 G HA3 0.825 4.890 3.960 0.176 0.000 0.253 98 G C -0.760 174.405 174.900 0.442 0.000 1.353 98 G CA -0.510 44.704 45.100 0.189 0.000 1.051 98 G HN 1.019 nan 8.290 nan 0.000 0.553 99 I N 0.696 121.582 120.570 0.527 0.000 2.656 99 I HA 0.450 4.725 4.170 0.176 0.000 0.292 99 I C -2.544 173.756 176.117 0.305 0.000 1.144 99 I CA -2.695 58.899 61.300 0.490 0.000 1.038 99 I CB 3.254 41.477 38.000 0.371 0.000 1.244 99 I HN 0.277 nan 8.210 nan 0.000 0.420 100 P HA 0.215 nan 4.420 nan 0.000 0.281 100 P C -1.836 175.462 177.300 -0.004 0.000 1.249 100 P CA -0.343 62.815 63.100 0.096 0.000 0.810 100 P CB 1.287 33.037 31.700 0.083 0.000 1.008 101 Q N 2.096 121.873 119.800 -0.037 0.000 2.356 101 Q HA 0.525 4.971 4.340 0.176 0.000 0.270 101 Q C -1.573 174.381 176.000 -0.077 0.000 1.058 101 Q CA -0.725 55.040 55.803 -0.063 0.000 0.802 101 Q CB 1.712 30.413 28.738 -0.061 0.000 1.303 101 Q HN 0.454 nan 8.270 nan 0.000 0.444 102 I N 2.464 122.973 120.570 -0.102 0.000 2.466 102 I HA 0.331 4.607 4.170 0.176 0.000 0.289 102 I C -0.086 175.922 176.117 -0.181 0.000 1.026 102 I CA -0.447 60.751 61.300 -0.171 0.000 1.078 102 I CB 2.178 39.999 38.000 -0.299 0.000 1.249 102 I HN 0.648 nan 8.210 nan 0.000 0.429 103 S N 6.685 122.296 115.700 -0.147 0.000 2.726 103 S HA 0.869 5.445 4.470 0.176 0.000 0.308 103 S C -0.834 173.735 174.600 -0.051 0.000 1.115 103 S CA -0.848 57.239 58.200 -0.189 0.000 0.965 103 S CB 2.061 65.147 63.200 -0.190 0.000 1.145 103 S HN 0.475 nan 8.310 nan 0.000 0.532 104 L N 1.419 122.619 121.223 -0.039 0.000 2.491 104 L HA 0.375 4.820 4.340 0.176 0.000 0.267 104 L C -1.348 175.654 176.870 0.221 0.000 0.971 104 L CA -0.560 54.349 54.840 0.114 0.000 0.857 104 L CB 1.446 43.496 42.059 -0.015 0.000 1.226 104 L HN 0.780 nan 8.230 nan 0.000 0.408 105 H N 3.742 123.047 119.070 0.393 0.000 2.799 105 H HA 0.320 4.980 4.556 0.173 0.000 0.225 105 H C -0.134 175.489 175.328 0.492 0.000 1.904 105 H CA -0.156 56.230 56.048 0.563 0.000 1.344 105 H CB -0.116 30.105 29.762 0.765 0.000 1.744 105 H HN 0.359 nan 8.280 nan 0.000 0.542 106 L N 1.494 123.042 121.223 0.542 0.000 2.499 106 L HA 0.081 4.527 4.340 0.176 0.000 0.273 106 L C 1.051 178.377 176.870 0.760 0.000 1.195 106 L CA -0.458 54.710 54.840 0.547 0.000 0.882 106 L CB 0.337 42.712 42.059 0.526 0.000 1.133 106 L HN 0.519 nan 8.230 nan 0.000 0.483 107 A N 3.741 126.814 122.820 0.421 0.000 2.475 107 A HA -0.006 4.420 4.320 0.176 0.000 0.239 107 A C 0.296 178.004 177.584 0.207 0.000 1.087 107 A CA -0.160 52.068 52.037 0.319 0.000 0.779 107 A CB 0.010 19.082 19.000 0.120 0.000 1.036 107 A HN 0.778 nan 8.150 nan 0.000 0.506 108 N N 1.152 119.835 118.700 -0.027 0.000 2.462 108 N HA 0.286 5.132 4.740 0.176 0.000 0.242 108 N C -1.985 173.202 175.510 -0.537 0.000 1.010 108 N CA -2.274 50.367 53.050 -0.681 0.000 0.939 108 N CB 1.341 39.690 38.487 -0.229 0.000 1.127 108 N HN 0.253 nan 8.380 nan 0.000 0.509 109 P HA 0.003 nan 4.420 nan 0.000 0.237 109 P C 0.742 177.764 177.300 -0.464 0.000 1.178 109 P CA 0.339 63.173 63.100 -0.443 0.000 0.766 109 P CB 0.227 31.700 31.700 -0.378 0.000 0.876 110 A N -1.043 121.354 122.820 -0.705 0.000 2.070 110 A HA -0.026 4.400 4.320 0.176 0.000 0.220 110 A C 0.744 177.814 177.584 -0.856 0.000 1.159 110 A CA 1.142 52.668 52.037 -0.852 0.000 0.656 110 A CB -0.830 17.441 19.000 -1.215 0.000 0.800 110 A HN 0.115 nan 8.150 nan 0.000 0.453 111 F N -3.080 116.782 119.950 -0.147 0.000 2.639 111 F HA 0.417 5.048 4.527 0.175 0.000 0.339 111 F C 1.333 177.107 175.800 -0.043 0.000 1.071 111 F CA -1.075 56.873 58.000 -0.087 0.000 0.994 111 F CB 0.396 39.338 39.000 -0.097 0.000 1.341 111 F HN -0.046 nan 8.300 nan 0.000 0.498 112 Q N 0.794 120.724 119.800 0.216 0.000 2.096 112 Q HA -0.081 4.364 4.340 0.176 0.000 0.204 112 Q C 0.055 176.116 176.000 0.103 0.000 0.982 112 Q CA 1.842 57.715 55.803 0.116 0.000 0.850 112 Q CB 0.093 28.891 28.738 0.100 0.000 0.901 112 Q HN 0.799 nan 8.270 nan 0.000 0.422 113 S N -3.908 111.890 115.700 0.162 0.000 2.636 113 S HA 0.560 5.136 4.470 0.176 0.000 0.266 113 S C 0.240 174.953 174.600 0.189 0.000 1.147 113 S CA -0.084 58.190 58.200 0.123 0.000 0.815 113 S CB 0.917 64.156 63.200 0.065 0.000 1.119 113 S HN 0.678 nan 8.310 nan 0.000 0.470 114 G N 1.104 109.972 108.800 0.113 0.000 2.582 114 G HA2 -0.121 3.945 3.960 0.176 0.000 0.288 114 G HA3 -0.121 3.945 3.960 0.176 0.000 0.288 114 G C 0.202 175.283 174.900 0.302 0.000 1.247 114 G CA 0.851 46.016 45.100 0.109 0.000 0.972 114 G HN 2.192 nan 8.290 nan 0.000 0.557 115 H N -1.316 117.958 119.070 0.340 0.000 2.820 115 H HA -0.200 4.461 4.556 0.176 0.000 0.295 115 H C 1.464 177.123 175.328 0.551 0.000 1.187 115 H CA 1.749 58.028 56.048 0.386 0.000 1.144 115 H CB -1.853 28.066 29.762 0.261 0.000 1.354 115 H HN 1.262 nan 8.280 nan 0.000 0.395 116 F N 0.685 120.909 119.950 0.458 0.000 2.307 116 F HA -0.020 4.614 4.527 0.178 0.000 0.301 116 F C 1.284 177.457 175.800 0.622 0.000 1.076 116 F CA 1.171 59.562 58.000 0.652 0.000 1.383 116 F CB -0.120 39.268 39.000 0.647 0.000 1.055 116 F HN 0.006 nan 8.300 nan 0.000 0.526 117 K N 0.159 120.569 120.400 0.016 0.000 2.618 117 K HA 0.224 4.650 4.320 0.176 0.000 0.207 117 K C -0.441 176.213 176.600 0.090 0.000 1.058 117 K CA -0.063 56.128 56.287 -0.160 0.000 1.086 117 K CB 0.529 32.710 32.500 -0.531 0.000 0.827 117 K HN 0.062 nan 8.250 nan 0.000 0.481 118 T N 3.838 118.561 114.554 0.282 0.000 2.749 118 T HA 0.254 4.710 4.350 0.176 0.000 0.287 118 T C -2.438 172.458 174.700 0.327 0.000 0.970 118 T CA -1.671 60.600 62.100 0.285 0.000 0.980 118 T CB 1.462 70.527 68.868 0.328 0.000 0.924 118 T HN 0.044 nan 8.240 nan 0.000 0.456 119 P HA 0.382 nan 4.420 nan 0.000 0.272 119 P C -0.486 176.986 177.300 0.286 0.000 1.230 119 P CA -0.510 62.730 63.100 0.232 0.000 0.788 119 P CB 0.634 32.421 31.700 0.146 0.000 0.949 120 I N -2.594 118.131 120.570 0.259 0.000 3.108 120 I HA 0.631 4.907 4.170 0.176 0.000 0.312 120 I C 0.039 176.272 176.117 0.193 0.000 1.095 120 I CA -1.095 60.324 61.300 0.198 0.000 1.000 120 I CB 2.128 40.188 38.000 0.100 0.000 1.229 120 I HN 0.277 nan 8.210 nan 0.000 0.454 121 T N -0.754 113.886 114.554 0.144 0.000 2.874 121 T HA 0.285 4.740 4.350 0.176 0.000 0.281 121 T C 0.697 175.500 174.700 0.172 0.000 0.994 121 T CA -0.525 61.653 62.100 0.131 0.000 1.015 121 T CB 0.912 69.833 68.868 0.088 0.000 1.028 121 T HN 0.663 nan 8.240 nan 0.000 0.523 122 N N 1.033 119.811 118.700 0.130 0.000 2.223 122 N HA -0.104 4.742 4.740 0.176 0.000 0.185 122 N C 1.318 176.904 175.510 0.127 0.000 1.016 122 N CA 1.059 54.180 53.050 0.120 0.000 0.863 122 N CB -0.527 37.980 38.487 0.032 0.000 0.983 122 N HN 0.637 nan 8.380 nan 0.000 0.429 123 D N 1.013 121.466 120.400 0.087 0.000 2.104 123 D HA -0.135 4.611 4.640 0.176 0.000 0.194 123 D C 1.903 178.245 176.300 0.070 0.000 0.994 123 D CA 0.988 55.028 54.000 0.066 0.000 0.830 123 D CB -0.225 40.601 40.800 0.043 0.000 0.959 123 D HN 0.392 nan 8.370 nan 0.000 0.452 124 Q N -1.000 118.838 119.800 0.064 0.000 2.124 124 Q HA -0.174 4.272 4.340 0.176 0.000 0.202 124 Q C 1.957 177.986 176.000 0.049 0.000 0.977 124 Q CA 0.842 56.646 55.803 0.002 0.000 0.850 124 Q CB -0.126 28.567 28.738 -0.075 0.000 0.901 124 Q HN 0.361 nan 8.270 nan 0.000 0.429 125 Y N 1.430 121.752 120.300 0.036 0.000 2.200 125 Y HA -0.193 4.461 4.550 0.174 0.000 0.290 125 Y C 1.878 177.822 175.900 0.073 0.000 1.137 125 Y CA 1.409 59.570 58.100 0.102 0.000 1.163 125 Y CB 0.171 38.721 38.460 0.149 0.000 0.988 125 Y HN -0.075 nan 8.280 nan 0.000 0.518 126 K N -0.106 120.446 120.400 0.254 0.000 2.097 126 K HA -0.189 4.237 4.320 0.176 0.000 0.206 126 K C 1.832 178.483 176.600 0.085 0.000 1.049 126 K CA 1.612 57.989 56.287 0.149 0.000 0.933 126 K CB -0.294 32.262 32.500 0.092 0.000 0.717 126 K HN 0.493 nan 8.250 nan 0.000 0.442 127 N N 0.835 119.564 118.700 0.047 0.000 2.120 127 N HA -0.148 4.698 4.740 0.176 0.000 0.188 127 N C 1.924 177.424 175.510 -0.017 0.000 1.024 127 N CA 1.055 54.106 53.050 0.001 0.000 0.852 127 N CB -0.174 38.294 38.487 -0.032 0.000 1.003 127 N HN 0.124 nan 8.380 nan 0.000 0.424 128 I N 1.419 121.970 120.570 -0.032 0.000 2.208 128 I HA -0.244 4.032 4.170 0.176 0.000 0.245 128 I C 1.925 178.042 176.117 0.000 0.000 1.097 128 I CA 1.071 62.333 61.300 -0.064 0.000 1.363 128 I CB -0.147 37.773 38.000 -0.133 0.000 1.051 128 I HN 0.127 nan 8.210 nan 0.000 0.413 129 L N -0.148 121.112 121.223 0.061 0.000 2.465 129 L HA -0.067 4.379 4.340 0.176 0.000 0.224 129 L C 0.598 177.495 176.870 0.046 0.000 1.145 129 L CA 0.336 55.222 54.840 0.078 0.000 0.834 129 L CB -0.351 41.787 42.059 0.131 0.000 0.944 129 L HN 0.188 nan 8.230 nan 0.000 0.451 130 D N -0.816 119.601 120.400 0.028 0.000 2.412 130 D HA 0.096 4.841 4.640 0.176 0.000 0.224 130 D C 0.914 177.215 176.300 0.003 0.000 1.093 130 D CA -0.022 53.988 54.000 0.017 0.000 0.850 130 D CB 1.572 42.380 40.800 0.015 0.000 1.046 130 D HN -0.166 nan 8.370 nan 0.000 0.507 131 S N 2.249 117.953 115.700 0.006 0.000 2.465 131 S HA -0.128 4.448 4.470 0.176 0.000 0.241 131 S C 1.759 176.357 174.600 -0.004 0.000 1.000 131 S CA 0.951 59.150 58.200 -0.001 0.000 0.964 131 S CB 0.132 63.338 63.200 0.011 0.000 0.763 131 S HN 0.651 nan 8.310 nan 0.000 0.512 132 A N 1.333 124.153 122.820 -0.001 0.000 2.119 132 A HA 0.098 4.524 4.320 0.176 0.000 0.216 132 A C 1.486 179.065 177.584 -0.008 0.000 1.152 132 A CA 0.878 52.914 52.037 -0.002 0.000 0.708 132 A CB -0.549 18.452 19.000 0.002 0.000 0.805 132 A HN 0.536 nan 8.150 nan 0.000 0.460 133 T N -4.217 110.329 114.554 -0.013 0.000 2.874 133 T HA 0.590 5.046 4.350 0.176 0.000 0.281 133 T C 1.266 175.948 174.700 -0.030 0.000 0.994 133 T CA -0.083 62.005 62.100 -0.020 0.000 1.015 133 T CB 1.513 70.366 68.868 -0.024 0.000 1.028 133 T HN 0.477 nan 8.240 nan 0.000 0.523 134 A N 1.036 123.837 122.820 -0.032 0.000 1.917 134 A HA -0.113 4.313 4.320 0.176 0.000 0.219 134 A C 2.158 179.707 177.584 -0.059 0.000 1.182 134 A CA 1.987 54.001 52.037 -0.037 0.000 0.633 134 A CB -1.101 17.880 19.000 -0.031 0.000 0.819 134 A HN 0.940 nan 8.150 nan 0.000 0.448 135 E N -0.460 119.693 120.200 -0.078 0.000 2.047 135 E HA -0.020 4.435 4.350 0.176 0.000 0.191 135 E C 2.173 178.708 176.600 -0.108 0.000 0.987 135 E CA 1.206 57.534 56.400 -0.120 0.000 0.799 135 E CB -0.687 28.925 29.700 -0.145 0.000 0.752 135 E HN 0.539 nan 8.360 nan 0.000 0.449 136 G N 0.927 109.683 108.800 -0.073 0.000 2.422 136 G HA2 -0.283 3.782 3.960 0.176 0.000 0.218 136 G HA3 -0.283 3.782 3.960 0.176 0.000 0.218 136 G C 1.337 176.201 174.900 -0.061 0.000 1.146 136 G CA 0.747 45.813 45.100 -0.057 0.000 0.769 136 G HN 0.145 nan 8.290 nan 0.000 0.547 137 K N 0.031 120.399 120.400 -0.053 0.000 2.097 137 K HA -0.005 4.421 4.320 0.176 0.000 0.205 137 K C 2.717 179.281 176.600 -0.060 0.000 1.050 137 K CA 0.678 56.936 56.287 -0.049 0.000 0.938 137 K CB -0.140 32.340 32.500 -0.034 0.000 0.718 137 K HN 0.177 nan 8.250 nan 0.000 0.442 138 R N 0.673 121.132 120.500 -0.069 0.000 2.073 138 R HA -0.133 4.312 4.340 0.176 0.000 0.234 138 R C 2.398 178.650 176.300 -0.080 0.000 1.134 138 R CA 1.093 57.150 56.100 -0.073 0.000 0.952 138 R CB -0.515 29.732 30.300 -0.088 0.000 0.850 138 R HN 0.107 nan 8.270 nan 0.000 0.433 139 L N 1.614 122.780 121.223 -0.095 0.000 1.989 139 L HA -0.210 4.236 4.340 0.176 0.000 0.211 139 L C 1.287 178.091 176.870 -0.111 0.000 1.071 139 L CA 1.936 56.728 54.840 -0.079 0.000 0.749 139 L CB -0.695 41.325 42.059 -0.064 0.000 0.890 139 L HN 0.158 nan 8.230 nan 0.000 0.431 140 N N -0.652 117.964 118.700 -0.140 0.000 2.223 140 N HA -0.154 4.692 4.740 0.176 0.000 0.185 140 N C 1.837 177.242 175.510 -0.175 0.000 1.016 140 N CA 0.982 53.895 53.050 -0.228 0.000 0.863 140 N CB -0.277 38.107 38.487 -0.171 0.000 0.983 140 N HN 0.547 nan 8.380 nan 0.000 0.429 141 A N 1.267 124.029 122.820 -0.095 0.000 1.902 141 A HA -0.155 4.271 4.320 0.176 0.000 0.217 141 A C 2.172 179.727 177.584 -0.049 0.000 1.181 141 A CA 1.269 53.271 52.037 -0.057 0.000 0.623 141 A CB -0.422 18.554 19.000 -0.040 0.000 0.818 141 A HN 0.194 nan 8.150 nan 0.000 0.443 142 M N -0.698 118.873 119.600 -0.048 0.000 2.099 142 M HA -0.069 4.516 4.480 0.176 0.000 0.262 142 M C 2.161 178.455 176.300 -0.010 0.000 1.067 142 M CA 1.304 56.596 55.300 -0.012 0.000 1.124 142 M CB -0.538 32.074 32.600 0.020 0.000 1.353 142 M HN 0.367 nan 8.290 nan 0.000 0.410 143 L N -0.914 120.258 121.223 -0.085 0.000 2.042 143 L HA -0.219 4.227 4.340 0.176 0.000 0.210 143 L C 2.747 179.623 176.870 0.010 0.000 1.076 143 L CA 1.194 55.967 54.840 -0.112 0.000 0.749 143 L CB -0.813 40.975 42.059 -0.450 0.000 0.893 143 L HN 0.338 nan 8.230 nan 0.000 0.432 144 S N -0.146 115.534 115.700 -0.033 0.000 2.368 144 S HA -0.247 4.329 4.470 0.176 0.000 0.225 144 S C 2.081 176.736 174.600 0.092 0.000 1.030 144 S CA 1.672 59.960 58.200 0.147 0.000 0.999 144 S CB -0.044 63.215 63.200 0.098 0.000 0.844 144 S HN 0.304 nan 8.310 nan 0.000 0.459 145 K N 0.226 120.644 120.400 0.030 0.000 2.057 145 K HA 0.031 4.456 4.320 0.176 0.000 0.206 145 K C 1.997 178.585 176.600 -0.019 0.000 1.050 145 K CA 1.396 57.676 56.287 -0.011 0.000 0.935 145 K CB -0.243 32.235 32.500 -0.036 0.000 0.715 145 K HN 0.422 nan 8.250 nan 0.000 0.439 146 I N 0.890 121.490 120.570 0.049 0.000 2.163 146 I HA -0.285 3.991 4.170 0.176 0.000 0.243 146 I C 2.414 178.605 176.117 0.124 0.000 1.085 146 I CA 1.344 62.726 61.300 0.137 0.000 1.347 146 I CB -0.329 37.817 38.000 0.243 0.000 1.044 146 I HN 0.229 nan 8.210 nan 0.000 0.408 147 A N 0.358 123.252 122.820 0.123 0.000 1.933 147 A HA -0.232 4.194 4.320 0.176 0.000 0.218 147 A C 1.921 179.522 177.584 0.029 0.000 1.175 147 A CA 2.002 54.089 52.037 0.084 0.000 0.628 147 A CB -0.596 18.497 19.000 0.154 0.000 0.814 147 A HN 0.350 nan 8.150 nan 0.000 0.444 148 D N -0.099 120.311 120.400 0.017 0.000 2.123 148 D HA -0.110 4.636 4.640 0.176 0.000 0.196 148 D C 2.059 178.330 176.300 -0.048 0.000 0.992 148 D CA 1.585 55.570 54.000 -0.025 0.000 0.833 148 D CB -0.753 40.024 40.800 -0.039 0.000 0.954 148 D HN 0.435 nan 8.370 nan 0.000 0.455 149 G N 0.648 109.403 108.800 -0.074 0.000 2.404 149 G HA2 -0.180 3.886 3.960 0.176 0.000 0.215 149 G HA3 -0.180 3.886 3.960 0.176 0.000 0.215 149 G C 1.785 176.726 174.900 0.069 0.000 1.174 149 G CA 0.308 45.350 45.100 -0.097 0.000 0.780 149 G HN 0.257 nan 8.290 nan 0.000 0.537 150 L N -0.022 121.279 121.223 0.129 0.000 2.083 150 L HA -0.127 4.318 4.340 0.176 0.000 0.209 150 L C 2.921 179.836 176.870 0.075 0.000 1.083 150 L CA 1.322 56.246 54.840 0.141 0.000 0.752 150 L CB -0.408 41.658 42.059 0.013 0.000 0.899 150 L HN 0.242 nan 8.230 nan 0.000 0.433 151 Q N 0.670 120.455 119.800 -0.025 0.000 2.096 151 Q HA -0.265 4.181 4.340 0.176 0.000 0.204 151 Q C 2.016 177.936 176.000 -0.133 0.000 0.982 151 Q CA 1.769 57.501 55.803 -0.119 0.000 0.850 151 Q CB -0.158 28.528 28.738 -0.087 0.000 0.901 151 Q HN 0.396 nan 8.270 nan 0.000 0.422 152 E N -0.621 119.537 120.200 -0.071 0.000 2.097 152 E HA -0.209 4.246 4.350 0.176 0.000 0.196 152 E C 1.858 178.415 176.600 -0.072 0.000 1.000 152 E CA 1.552 57.916 56.400 -0.060 0.000 0.804 152 E CB -0.156 29.525 29.700 -0.031 0.000 0.740 152 E HN 0.439 nan 8.360 nan 0.000 0.454 153 L N 0.256 121.449 121.223 -0.050 0.000 2.109 153 L HA -0.109 4.337 4.340 0.176 0.000 0.207 153 L C 2.627 179.370 176.870 -0.212 0.000 1.086 153 L CA 0.885 55.697 54.840 -0.048 0.000 0.760 153 L CB -0.446 41.660 42.059 0.079 0.000 0.910 153 L HN 0.136 nan 8.230 nan 0.000 0.437 154 E N 0.716 120.585 120.200 -0.551 0.000 2.110 154 E HA -0.223 4.233 4.350 0.176 0.000 0.193 154 E C 1.735 178.124 176.600 -0.352 0.000 0.988 154 E CA 1.068 56.985 56.400 -0.804 0.000 0.804 154 E CB 0.100 29.167 29.700 -1.054 0.000 0.745 154 E HN 0.463 nan 8.360 nan 0.000 0.458 155 N N 0.550 119.106 118.700 -0.239 0.000 2.364 155 N HA -0.119 4.727 4.740 0.176 0.000 0.183 155 N C 1.062 176.511 175.510 -0.101 0.000 1.022 155 N CA 0.828 53.793 53.050 -0.142 0.000 0.883 155 N CB 0.030 38.454 38.487 -0.105 0.000 0.965 155 N HN 0.250 nan 8.380 nan 0.000 0.438 156 Q N -0.568 119.171 119.800 -0.101 0.000 2.220 156 Q HA 0.229 4.675 4.340 0.176 0.000 0.205 156 Q C 0.480 176.438 176.000 -0.069 0.000 0.865 156 Q CA -0.073 55.698 55.803 -0.053 0.000 0.960 156 Q CB 0.477 29.207 28.738 -0.014 0.000 1.097 156 Q HN 0.329 nan 8.270 nan 0.000 0.493 157 G N 1.086 109.811 108.800 -0.124 0.000 2.225 157 G HA2 -0.261 3.805 3.960 0.176 0.000 0.267 157 G HA3 -0.261 3.805 3.960 0.176 0.000 0.267 157 G C 0.194 174.923 174.900 -0.285 0.000 1.024 157 G CA 0.300 45.322 45.100 -0.130 0.000 0.784 157 G HN 0.246 nan 8.290 nan 0.000 0.507 158 V N 1.682 121.368 119.914 -0.380 0.000 2.389 158 V HA 0.334 4.560 4.120 0.176 0.000 0.264 158 V C -1.378 174.418 176.094 -0.498 0.000 1.049 158 V CA -1.450 60.396 62.300 -0.757 0.000 0.932 158 V CB 1.206 32.756 31.823 -0.454 0.000 1.011 158 V HN 0.156 nan 8.190 nan 0.000 0.475 159 P HA 0.224 nan 4.420 nan 0.000 0.271 159 P C -0.752 176.378 177.300 -0.284 0.000 1.216 159 P CA -0.021 62.864 63.100 -0.358 0.000 0.776 159 P CB 0.784 32.308 31.700 -0.293 0.000 0.881 160 V N 4.439 124.192 119.914 -0.269 0.000 2.531 160 V HA 0.245 4.471 4.120 0.176 0.000 0.301 160 V C 0.139 176.128 176.094 -0.174 0.000 1.034 160 V CA -0.689 61.470 62.300 -0.235 0.000 0.865 160 V CB 1.638 33.247 31.823 -0.357 0.000 0.995 160 V HN 0.361 nan 8.190 nan 0.000 0.424 161 L N 5.526 126.692 121.223 -0.094 0.000 2.433 161 L HA 0.313 4.759 4.340 0.176 0.000 0.284 161 L C -0.556 176.288 176.870 -0.044 0.000 1.120 161 L CA 0.239 55.051 54.840 -0.047 0.000 0.879 161 L CB -0.155 41.869 42.059 -0.059 0.000 1.232 161 L HN 0.538 nan 8.230 nan 0.000 0.454 162 F N 4.717 124.488 119.950 -0.299 0.000 2.388 162 F HA 0.417 5.052 4.527 0.181 0.000 0.358 162 F C 0.325 175.960 175.800 -0.275 0.000 1.122 162 F CA -0.796 56.954 58.000 -0.417 0.000 1.056 162 F CB 0.860 39.401 39.000 -0.765 0.000 1.155 162 F HN 0.330 nan 8.300 nan 0.000 0.461 163 R N 8.161 128.275 120.500 -0.643 0.000 2.564 163 R HA 0.379 4.825 4.340 0.176 0.000 0.282 163 R C -2.909 173.057 176.300 -0.557 0.000 1.573 163 R CA -1.820 54.038 56.100 -0.403 0.000 1.588 163 R CB 0.605 30.796 30.300 -0.181 0.000 1.154 163 R HN 0.353 nan 8.270 nan 0.000 0.606 164 P HA 0.174 nan 4.420 nan 0.000 0.282 164 P C -0.138 176.967 177.300 -0.326 0.000 1.259 164 P CA -0.268 62.468 63.100 -0.606 0.000 0.826 164 P CB 1.040 32.344 31.700 -0.661 0.000 1.064 165 L N -0.738 120.124 121.223 -0.603 0.000 3.597 165 L HA -0.218 4.228 4.340 0.176 0.000 0.440 165 L C 1.098 177.945 176.870 -0.038 0.000 1.277 165 L CA 0.141 54.466 54.840 -0.858 0.000 0.852 165 L CB -2.187 39.559 42.059 -0.522 0.000 1.708 165 L HN 0.708 nan 8.230 nan 0.000 0.885 166 H N 0.369 119.413 119.070 -0.045 0.000 2.546 166 H HA 0.305 4.965 4.556 0.172 0.000 0.365 166 H C 0.669 176.180 175.328 0.304 0.000 1.220 166 H CA 0.020 56.130 56.048 0.104 0.000 1.386 166 H CB 0.599 30.380 29.762 0.030 0.000 1.510 166 H HN 0.317 nan 8.280 nan 0.000 0.591 167 E N 0.461 120.710 120.200 0.082 0.000 2.389 167 E HA -0.192 4.264 4.350 0.176 0.000 0.243 167 E C 1.427 177.811 176.600 -0.360 0.000 1.154 167 E CA 0.632 56.995 56.400 -0.061 0.000 0.723 167 E CB -0.652 29.171 29.700 0.205 0.000 1.261 167 E HN 0.653 nan 8.360 nan 0.000 0.390 168 M N -0.312 119.036 119.600 -0.421 0.000 2.394 168 M HA -0.045 4.541 4.480 0.176 0.000 0.264 168 M C 1.257 176.865 176.300 -1.154 0.000 1.073 168 M CA 1.860 56.725 55.300 -0.725 0.000 1.111 168 M CB -0.734 31.210 32.600 -1.094 0.000 1.401 168 M HN 0.196 nan 8.290 nan 0.000 0.448 169 N N 1.526 119.657 118.700 -0.948 0.000 2.461 169 N HA 0.092 4.938 4.740 0.176 0.000 0.188 169 N C 0.824 176.064 175.510 -0.451 0.000 1.134 169 N CA 0.686 53.409 53.050 -0.546 0.000 0.878 169 N CB -0.797 37.607 38.487 -0.139 0.000 0.972 169 N HN 0.404 nan 8.380 nan 0.000 0.456 170 G N 0.705 109.020 108.800 -0.809 0.000 2.588 170 G HA2 0.241 4.307 3.960 0.176 0.000 0.281 170 G HA3 0.241 4.307 3.960 0.176 0.000 0.281 170 G C 0.441 174.701 174.900 -1.066 0.000 1.236 170 G CA -0.363 43.931 45.100 -1.345 0.000 0.969 170 G HN 0.332 nan 8.290 nan 0.000 0.504 171 E N -1.039 118.620 120.200 -0.902 0.000 2.624 171 E HA 0.054 4.510 4.350 0.176 0.000 0.210 171 E C 0.888 177.333 176.600 -0.259 0.000 0.997 171 E CA -0.246 55.936 56.400 -0.363 0.000 0.999 171 E CB -0.120 29.559 29.700 -0.034 0.000 1.040 171 E HN 0.787 nan 8.360 nan 0.000 0.469 172 W N 0.159 121.226 121.300 -0.388 0.000 2.678 172 W HA 0.416 5.169 4.660 0.154 0.000 0.282 172 W C 0.500 176.667 176.519 -0.587 0.000 1.137 172 W CA -0.439 56.593 57.345 -0.522 0.000 1.515 172 W CB -0.680 28.349 29.460 -0.718 0.000 1.101 172 W HN -0.263 nan 8.180 nan 0.000 0.564 173 F N 2.988 122.515 119.950 -0.705 0.000 2.450 173 F HA 0.062 4.697 4.527 0.180 0.000 0.339 173 F C 1.938 177.264 175.800 -0.791 0.000 1.146 173 F CA -1.567 55.829 58.000 -1.007 0.000 1.267 173 F CB 0.014 37.712 39.000 -2.171 0.000 1.178 173 F HN 0.167 nan 8.300 nan 0.000 0.585 174 W N 1.577 122.717 121.300 -0.267 0.000 2.364 174 W HA -0.193 4.576 4.660 0.181 0.000 0.281 174 W C 1.168 177.723 176.519 0.060 0.000 1.219 174 W CA 1.105 58.432 57.345 -0.031 0.000 1.220 174 W CB -1.341 28.191 29.460 0.120 0.000 1.127 174 W HN 0.816 nan 8.180 nan 0.000 0.556 175 W N 2.113 123.101 121.300 -0.520 0.000 3.047 175 W HA 0.574 5.339 4.660 0.175 0.000 0.250 175 W C 0.996 177.593 176.519 0.130 0.000 1.314 175 W CA 0.170 57.300 57.345 -0.357 0.000 1.540 175 W CB -0.990 27.969 29.460 -0.836 0.000 1.127 175 W HN -0.137 nan 8.180 nan 0.000 0.679 176 G N 1.230 109.924 108.800 -0.177 0.000 2.736 176 G HA2 0.510 4.576 3.960 0.176 0.000 0.229 176 G HA3 0.510 4.576 3.960 0.176 0.000 0.229 176 G C -0.650 174.207 174.900 -0.071 0.000 1.380 176 G CA -1.176 43.796 45.100 -0.214 0.000 1.040 176 G HN 0.059 nan 8.290 nan 0.000 0.568 177 L N 0.045 121.179 121.223 -0.149 0.000 2.473 177 L HA 0.165 4.611 4.340 0.176 0.000 0.268 177 L C 2.158 178.991 176.870 -0.062 0.000 1.215 177 L CA 0.284 55.098 54.840 -0.043 0.000 0.823 177 L CB 1.058 43.097 42.059 -0.033 0.000 1.099 177 L HN 0.775 nan 8.230 nan 0.000 0.483 178 T N -3.729 110.827 114.554 0.002 0.000 3.051 178 T HA 0.101 4.556 4.350 0.176 0.000 0.255 178 T C 0.590 175.306 174.700 0.027 0.000 1.085 178 T CA -0.032 62.083 62.100 0.025 0.000 1.109 178 T CB 0.202 69.105 68.868 0.059 0.000 0.921 178 T HN 0.433 nan 8.240 nan 0.000 0.488 179 S N 0.534 116.252 115.700 0.031 0.000 2.547 179 S HA 0.441 5.017 4.470 0.176 0.000 0.281 179 S C -1.326 173.340 174.600 0.109 0.000 1.118 179 S CA -0.985 57.261 58.200 0.077 0.000 0.947 179 S CB 1.200 64.446 63.200 0.077 0.000 1.053 179 S HN 0.396 nan 8.310 nan 0.000 0.482 180 Y N 3.968 124.288 120.300 0.033 0.000 2.887 180 Y HA -0.140 4.500 4.550 0.150 0.000 0.350 180 Y C 0.839 176.791 175.900 0.087 0.000 1.294 180 Y CA 0.780 58.911 58.100 0.051 0.000 1.622 180 Y CB -0.376 38.115 38.460 0.052 0.000 1.201 180 Y HN 0.824 nan 8.280 nan 0.000 0.546 181 N N 3.356 121.809 118.700 -0.413 0.000 2.696 181 N HA -0.324 4.522 4.740 0.176 0.000 0.249 181 N C -0.702 174.907 175.510 0.166 0.000 1.090 181 N CA 1.456 54.358 53.050 -0.246 0.000 0.716 181 N CB -0.808 37.263 38.487 -0.694 0.000 1.020 181 N HN 0.846 nan 8.380 nan 0.000 0.548 182 Q N 0.529 120.427 119.800 0.164 0.000 2.400 182 Q HA 0.226 4.672 4.340 0.176 0.000 0.255 182 Q C -0.173 175.801 176.000 -0.043 0.000 1.008 182 Q CA -0.614 55.254 55.803 0.108 0.000 0.841 182 Q CB 0.763 29.540 28.738 0.065 0.000 1.220 182 Q HN 0.122 nan 8.270 nan 0.000 0.474 183 K N 2.648 122.933 120.400 -0.193 0.000 2.489 183 K HA -0.044 4.381 4.320 0.176 0.000 0.278 183 K C -0.927 175.484 176.600 -0.315 0.000 1.000 183 K CA 0.460 56.382 56.287 -0.609 0.000 1.012 183 K CB 0.507 32.650 32.500 -0.595 0.000 0.903 183 K HN 0.517 nan 8.250 nan 0.000 0.485 184 D N 3.543 123.739 120.400 -0.339 0.000 2.386 184 D HA 0.152 4.898 4.640 0.176 0.000 0.247 184 D C 0.062 176.211 176.300 -0.252 0.000 1.336 184 D CA -0.471 53.401 54.000 -0.213 0.000 0.976 184 D CB 0.637 41.358 40.800 -0.132 0.000 1.257 184 D HN 0.532 nan 8.370 nan 0.000 0.570 185 N N 2.271 120.838 118.700 -0.221 0.000 2.166 185 N HA -0.169 4.677 4.740 0.176 0.000 0.186 185 N C 1.334 176.731 175.510 -0.189 0.000 1.019 185 N CA 0.784 53.701 53.050 -0.222 0.000 0.856 185 N CB 0.251 38.639 38.487 -0.164 0.000 0.993 185 N HN 0.660 nan 8.380 nan 0.000 0.426 186 E N 0.940 121.053 120.200 -0.146 0.000 2.072 186 E HA -0.182 4.274 4.350 0.176 0.000 0.191 186 E C 2.034 178.535 176.600 -0.164 0.000 0.985 186 E CA 0.795 57.118 56.400 -0.127 0.000 0.801 186 E CB 0.111 29.756 29.700 -0.091 0.000 0.750 186 E HN 0.018 nan 8.360 nan 0.000 0.452 187 R N 0.920 121.318 120.500 -0.171 0.000 2.081 187 R HA -0.072 4.374 4.340 0.176 0.000 0.235 187 R C 2.117 178.332 176.300 -0.141 0.000 1.131 187 R CA 1.557 57.545 56.100 -0.186 0.000 0.960 187 R CB -0.675 29.573 30.300 -0.087 0.000 0.856 187 R HN 0.313 nan 8.270 nan 0.000 0.436 188 I N -0.124 120.294 120.570 -0.253 0.000 2.163 188 I HA -0.298 3.977 4.170 0.176 0.000 0.243 188 I C 2.387 178.406 176.117 -0.163 0.000 1.085 188 I CA 1.774 62.810 61.300 -0.439 0.000 1.347 188 I CB -0.488 37.077 38.000 -0.725 0.000 1.044 188 I HN 0.292 nan 8.210 nan 0.000 0.408 189 S N 0.973 116.578 115.700 -0.159 0.000 2.368 189 S HA -0.151 4.425 4.470 0.176 0.000 0.225 189 S C 2.080 176.645 174.600 -0.057 0.000 1.030 189 S CA 1.320 59.462 58.200 -0.096 0.000 0.999 189 S CB -0.326 62.814 63.200 -0.100 0.000 0.844 189 S HN 0.331 nan 8.310 nan 0.000 0.459 190 L N -0.138 121.016 121.223 -0.116 0.000 2.083 190 L HA -0.070 4.375 4.340 0.176 0.000 0.209 190 L C 2.385 179.248 176.870 -0.012 0.000 1.083 190 L CA 1.720 56.465 54.840 -0.159 0.000 0.752 190 L CB -0.642 41.102 42.059 -0.525 0.000 0.899 190 L HN 0.468 nan 8.230 nan 0.000 0.433 191 Y N 1.157 121.434 120.300 -0.039 0.000 2.145 191 Y HA -0.299 4.360 4.550 0.182 0.000 0.286 191 Y C 2.527 178.551 175.900 0.206 0.000 1.145 191 Y CA 1.706 59.946 58.100 0.233 0.000 1.148 191 Y CB -0.092 38.625 38.460 0.428 0.000 0.981 191 Y HN -0.019 nan 8.280 nan 0.000 0.507 192 K N -0.038 120.457 120.400 0.159 0.000 2.063 192 K HA -0.246 4.180 4.320 0.176 0.000 0.208 192 K C 2.135 178.676 176.600 -0.100 0.000 1.048 192 K CA 1.983 58.255 56.287 -0.025 0.000 0.928 192 K CB -0.260 32.219 32.500 -0.035 0.000 0.713 192 K HN 0.512 nan 8.250 nan 0.000 0.442 193 Q N 0.482 120.261 119.800 -0.034 0.000 2.096 193 Q HA -0.188 4.258 4.340 0.176 0.000 0.204 193 Q C 2.171 178.180 176.000 0.016 0.000 0.982 193 Q CA 1.272 57.070 55.803 -0.008 0.000 0.850 193 Q CB -0.178 28.582 28.738 0.037 0.000 0.901 193 Q HN 0.183 nan 8.270 nan 0.000 0.422 194 L N -0.372 120.881 121.223 0.049 0.000 2.056 194 L HA -0.179 4.266 4.340 0.176 0.000 0.207 194 L C 2.140 178.969 176.870 -0.069 0.000 1.078 194 L CA 1.698 56.563 54.840 0.041 0.000 0.749 194 L CB -0.674 41.463 42.059 0.129 0.000 0.901 194 L HN 0.196 nan 8.230 nan 0.000 0.433 195 Y N 0.548 120.645 120.300 -0.339 0.000 2.145 195 Y HA -0.268 4.387 4.550 0.175 0.000 0.286 195 Y C 2.430 178.209 175.900 -0.202 0.000 1.145 195 Y CA 2.170 60.084 58.100 -0.310 0.000 1.148 195 Y CB -0.169 38.037 38.460 -0.422 0.000 0.981 195 Y HN 0.172 nan 8.280 nan 0.000 0.507 196 K N 0.152 120.525 120.400 -0.044 0.000 2.147 196 K HA -0.195 4.231 4.320 0.176 0.000 0.205 196 K C 2.218 178.891 176.600 0.120 0.000 1.049 196 K CA 1.490 57.684 56.287 -0.155 0.000 0.936 196 K CB -0.174 32.100 32.500 -0.377 0.000 0.722 196 K HN 0.241 nan 8.250 nan 0.000 0.446 197 K N 1.408 121.861 120.400 0.088 0.000 2.057 197 K HA -0.138 4.288 4.320 0.176 0.000 0.207 197 K C 1.993 178.692 176.600 0.166 0.000 1.049 197 K CA 1.289 57.661 56.287 0.141 0.000 0.931 197 K CB -0.044 32.510 32.500 0.090 0.000 0.714 197 K HN 0.069 nan 8.250 nan 0.000 0.440 198 I N 0.145 120.771 120.570 0.094 0.000 2.252 198 I HA -0.272 4.004 4.170 0.176 0.000 0.245 198 I C 2.315 178.556 176.117 0.207 0.000 1.102 198 I CA 1.097 62.495 61.300 0.163 0.000 1.385 198 I CB -0.400 37.667 38.000 0.112 0.000 1.064 198 I HN 0.226 nan 8.210 nan 0.000 0.414 199 Y N 1.519 121.705 120.300 -0.190 0.000 2.081 199 Y HA -0.358 4.297 4.550 0.176 0.000 0.280 199 Y C 2.821 178.560 175.900 -0.267 0.000 1.163 199 Y CA 1.984 59.730 58.100 -0.589 0.000 1.135 199 Y CB -0.403 37.587 38.460 -0.784 0.000 0.970 199 Y HN 0.202 nan 8.280 nan 0.000 0.498 200 H N -1.965 117.195 119.070 0.150 0.000 2.428 200 H HA -0.163 4.499 4.556 0.177 0.000 0.296 200 H C 1.976 177.332 175.328 0.048 0.000 1.062 200 H CA 1.643 57.751 56.048 0.101 0.000 1.350 200 H CB -0.751 29.119 29.762 0.180 0.000 1.403 200 H HN 0.510 nan 8.280 nan 0.000 0.533 201 Y N 1.199 121.565 120.300 0.110 0.000 2.145 201 Y HA -0.234 4.422 4.550 0.176 0.000 0.286 201 Y C 2.450 178.368 175.900 0.030 0.000 1.145 201 Y CA 1.363 59.505 58.100 0.069 0.000 1.148 201 Y CB -0.093 38.411 38.460 0.073 0.000 0.981 201 Y HN -0.022 nan 8.280 nan 0.000 0.507 202 M N -0.800 118.841 119.600 0.069 0.000 2.132 202 M HA -0.143 4.442 4.480 0.176 0.000 0.263 202 M C 1.967 178.188 176.300 -0.131 0.000 1.065 202 M CA 1.916 57.206 55.300 -0.017 0.000 1.122 202 M CB -1.455 31.245 32.600 0.168 0.000 1.365 202 M HN 0.228 nan 8.290 nan 0.000 0.411 203 T N 0.176 114.605 114.554 -0.208 0.000 2.939 203 T HA -0.036 4.420 4.350 0.176 0.000 0.254 203 T C 1.320 175.931 174.700 -0.148 0.000 1.041 203 T CA 1.089 63.036 62.100 -0.255 0.000 1.142 203 T CB 0.061 68.554 68.868 -0.626 0.000 0.874 203 T HN 0.239 nan 8.240 nan 0.000 0.452 204 D N 1.056 121.396 120.400 -0.100 0.000 2.355 204 D HA 0.041 4.787 4.640 0.176 0.000 0.233 204 D C 2.360 178.600 176.300 -0.100 0.000 0.997 204 D CA 1.059 55.035 54.000 -0.039 0.000 0.920 204 D CB -0.872 39.966 40.800 0.063 0.000 1.063 204 D HN 0.214 nan 8.370 nan 0.000 0.465 205 T N 1.216 115.672 114.554 -0.163 0.000 2.788 205 T HA -0.067 4.389 4.350 0.176 0.000 0.268 205 T C 1.617 176.130 174.700 -0.313 0.000 1.044 205 T CA 0.989 62.942 62.100 -0.244 0.000 1.139 205 T CB 0.203 68.856 68.868 -0.359 0.000 0.867 205 T HN -0.020 nan 8.240 nan 0.000 0.454 206 R N 0.060 120.329 120.500 -0.387 0.000 2.397 206 R HA 0.319 4.765 4.340 0.176 0.000 0.241 206 R C 1.563 177.761 176.300 -0.170 0.000 0.914 206 R CA 0.430 56.354 56.100 -0.294 0.000 1.071 206 R CB -0.117 29.963 30.300 -0.365 0.000 1.116 206 R HN 0.474 nan 8.270 nan 0.000 0.524 207 G N 2.120 110.835 108.800 -0.142 0.000 2.249 207 G HA2 -0.270 3.796 3.960 0.176 0.000 0.273 207 G HA3 -0.270 3.796 3.960 0.176 0.000 0.273 207 G C -0.014 174.844 174.900 -0.070 0.000 1.036 207 G CA 0.133 45.178 45.100 -0.092 0.000 0.824 207 G HN 0.233 nan 8.290 nan 0.000 0.504 208 L N 0.340 121.528 121.223 -0.058 0.000 2.342 208 L HA 0.312 4.758 4.340 0.176 0.000 0.285 208 L C 0.306 177.233 176.870 0.095 0.000 1.095 208 L CA -0.465 54.390 54.840 0.025 0.000 0.843 208 L CB 0.807 42.894 42.059 0.045 0.000 1.201 208 L HN -0.005 nan 8.230 nan 0.000 0.445 209 D N 0.832 121.300 120.400 0.113 0.000 2.424 209 D HA 0.024 4.770 4.640 0.176 0.000 0.220 209 D C 1.065 177.451 176.300 0.143 0.000 1.150 209 D CA 0.218 54.275 54.000 0.095 0.000 0.831 209 D CB 0.363 41.183 40.800 0.033 0.000 0.981 209 D HN 0.559 nan 8.370 nan 0.000 0.500 210 H N -0.858 118.161 119.070 -0.085 0.000 2.674 210 H HA 0.272 4.934 4.556 0.178 0.000 0.274 210 H C 0.007 175.255 175.328 -0.134 0.000 1.121 210 H CA -0.368 55.610 56.048 -0.117 0.000 1.132 210 H CB -0.331 29.330 29.762 -0.167 0.000 1.606 210 H HN -0.018 nan 8.280 nan 0.000 0.558 211 L N 1.715 122.765 121.223 -0.288 0.000 2.295 211 L HA 0.452 4.898 4.340 0.176 0.000 0.285 211 L C -0.180 176.613 176.870 -0.128 0.000 1.035 211 L CA -0.756 53.827 54.840 -0.428 0.000 0.806 211 L CB 2.111 43.771 42.059 -0.666 0.000 1.214 211 L HN 0.018 nan 8.230 nan 0.000 0.426 212 I N 1.823 122.315 120.570 -0.129 0.000 2.330 212 I HA 0.204 4.480 4.170 0.176 0.000 0.289 212 I C -0.911 175.249 176.117 0.071 0.000 1.001 212 I CA -0.252 61.099 61.300 0.084 0.000 1.193 212 I CB 1.074 39.130 38.000 0.093 0.000 1.345 212 I HN 0.493 nan 8.210 nan 0.000 0.461 213 W N 6.340 127.780 121.300 0.234 0.000 2.331 213 W HA 0.486 5.251 4.660 0.174 0.000 0.306 213 W C -0.534 176.159 176.519 0.290 0.000 1.162 213 W CA -0.434 57.093 57.345 0.303 0.000 1.232 213 W CB 1.041 30.744 29.460 0.406 0.000 1.235 213 W HN 0.065 nan 8.180 nan 0.000 0.479 214 V N 4.925 125.074 119.914 0.392 0.000 2.448 214 V HA 0.225 4.450 4.120 0.176 0.000 0.295 214 V C -1.047 175.282 176.094 0.391 0.000 1.025 214 V CA -1.296 61.200 62.300 0.326 0.000 0.859 214 V CB 1.036 32.976 31.823 0.196 0.000 0.988 214 V HN 0.312 nan 8.190 nan 0.000 0.431 215 Y N 4.511 124.972 120.300 0.269 0.000 2.353 215 Y HA 0.584 5.244 4.550 0.184 0.000 0.340 215 Y C 0.440 176.439 175.900 0.165 0.000 0.972 215 Y CA -0.598 57.658 58.100 0.260 0.000 1.157 215 Y CB 1.621 40.244 38.460 0.271 0.000 1.157 215 Y HN 0.623 nan 8.280 nan 0.000 0.495 216 S N 8.128 123.651 115.700 -0.294 0.000 2.158 216 S HA 0.462 5.038 4.470 0.176 0.000 0.160 216 S C -3.205 171.233 174.600 -0.269 0.000 1.693 216 S CA -1.429 56.637 58.200 -0.225 0.000 1.251 216 S CB 0.777 63.957 63.200 -0.034 0.000 1.153 216 S HN 0.501 nan 8.310 nan 0.000 0.439 217 P HA 0.177 nan 4.420 nan 0.000 0.273 217 P C -0.653 176.600 177.300 -0.078 0.000 1.250 217 P CA -0.132 62.801 63.100 -0.279 0.000 0.793 217 P CB 0.659 32.207 31.700 -0.253 0.000 1.011 218 D N -0.047 120.336 120.400 -0.029 0.000 2.304 218 D HA 0.173 4.919 4.640 0.176 0.000 0.250 218 D C 1.024 177.377 176.300 0.088 0.000 1.107 218 D CA -0.266 53.789 54.000 0.092 0.000 0.885 218 D CB 1.383 42.289 40.800 0.176 0.000 1.192 218 D HN 0.279 nan 8.370 nan 0.000 0.436 219 A N 4.140 127.041 122.820 0.135 0.000 2.119 219 A HA -0.108 4.318 4.320 0.176 0.000 0.217 219 A C 1.257 178.914 177.584 0.121 0.000 1.153 219 A CA 0.672 52.791 52.037 0.136 0.000 0.692 219 A CB 0.015 19.127 19.000 0.187 0.000 0.799 219 A HN 0.548 nan 8.150 nan 0.000 0.458 220 N N 0.075 118.857 118.700 0.137 0.000 2.251 220 N HA 0.126 4.972 4.740 0.176 0.000 0.217 220 N C -0.313 175.251 175.510 0.089 0.000 1.124 220 N CA 0.177 53.303 53.050 0.128 0.000 0.843 220 N CB 0.439 39.023 38.487 0.162 0.000 1.024 220 N HN 0.271 nan 8.380 nan 0.000 0.501 221 R N 0.204 120.721 120.500 0.029 0.000 2.837 221 R HA 0.344 4.790 4.340 0.176 0.000 0.271 221 R C -0.405 175.803 176.300 -0.154 0.000 0.993 221 R CA -0.632 55.422 56.100 -0.077 0.000 0.931 221 R CB 1.300 31.558 30.300 -0.071 0.000 1.206 221 R HN -0.013 nan 8.270 nan 0.000 0.474 222 D N 0.496 120.685 120.400 -0.352 0.000 2.393 222 D HA 0.183 4.928 4.640 0.176 0.000 0.246 222 D C 0.358 176.407 176.300 -0.418 0.000 1.275 222 D CA 0.164 53.797 54.000 -0.612 0.000 0.979 222 D CB 0.205 40.244 40.800 -1.268 0.000 1.101 222 D HN 0.390 nan 8.370 nan 0.000 0.505 223 F N -1.844 118.127 119.950 0.035 0.000 3.043 223 F HA -0.226 4.413 4.527 0.187 0.000 0.290 223 F C 1.448 177.355 175.800 0.179 0.000 0.844 223 F CA 0.100 58.156 58.000 0.092 0.000 1.184 223 F CB -2.281 36.803 39.000 0.140 0.000 1.246 223 F HN 0.290 nan 8.300 nan 0.000 0.536 224 K N -0.199 120.318 120.400 0.195 0.000 2.147 224 K HA -0.128 4.298 4.320 0.176 0.000 0.205 224 K C 2.001 178.783 176.600 0.303 0.000 1.049 224 K CA 1.894 58.292 56.287 0.185 0.000 0.936 224 K CB -0.209 32.346 32.500 0.091 0.000 0.722 224 K HN 0.668 nan 8.250 nan 0.000 0.446 225 T N -2.803 111.894 114.554 0.239 0.000 3.001 225 T HA 0.069 4.524 4.350 0.176 0.000 0.251 225 T C 0.986 175.806 174.700 0.200 0.000 1.040 225 T CA 0.157 62.376 62.100 0.198 0.000 0.985 225 T CB 0.123 69.013 68.868 0.037 0.000 1.011 225 T HN -0.025 nan 8.240 nan 0.000 0.509 226 D N 1.072 121.591 120.400 0.198 0.000 2.178 226 D HA 0.031 4.777 4.640 0.176 0.000 0.201 226 D C 0.888 177.155 176.300 -0.056 0.000 0.980 226 D CA 1.058 55.072 54.000 0.023 0.000 0.842 226 D CB -0.369 40.377 40.800 -0.090 0.000 0.948 226 D HN 0.471 nan 8.370 nan 0.000 0.472 227 F N -0.579 119.442 119.950 0.118 0.000 2.811 227 F HA 0.083 4.717 4.527 0.178 0.000 0.301 227 F C 0.470 176.340 175.800 0.117 0.000 1.151 227 F CA -0.313 57.747 58.000 0.100 0.000 1.412 227 F CB -0.354 38.602 39.000 -0.073 0.000 1.113 227 F HN -0.086 nan 8.300 nan 0.000 0.579 228 Y N 5.062 125.312 120.300 -0.084 0.000 2.745 228 Y HA 0.052 4.708 4.550 0.177 0.000 0.335 228 Y C -1.388 174.294 175.900 -0.363 0.000 1.212 228 Y CA -3.274 54.458 58.100 -0.613 0.000 1.535 228 Y CB 0.399 38.564 38.460 -0.493 0.000 1.220 228 Y HN -0.085 nan 8.280 nan 0.000 0.531 229 P HA 0.162 nan 4.420 nan 0.000 0.242 229 P C 0.078 176.995 177.300 -0.639 0.000 1.197 229 P CA 1.310 64.026 63.100 -0.640 0.000 0.765 229 P CB 0.176 31.365 31.700 -0.852 0.000 0.936 230 G N -0.541 107.579 108.800 -1.134 0.000 2.459 230 G HA2 0.085 4.151 3.960 0.176 0.000 0.685 230 G HA3 0.085 4.151 3.960 0.176 0.000 0.685 230 G C 0.688 175.204 174.900 -0.640 0.000 1.303 230 G CA -0.384 44.246 45.100 -0.783 0.000 0.907 230 G HN 0.093 nan 8.290 nan 0.000 0.632 231 A N -0.038 122.647 122.820 -0.225 0.000 2.024 231 A HA 0.162 4.588 4.320 0.176 0.000 0.220 231 A C 2.577 180.090 177.584 -0.117 0.000 1.164 231 A CA 3.134 55.150 52.037 -0.035 0.000 0.643 231 A CB -0.561 18.465 19.000 0.044 0.000 0.806 231 A HN 2.307 nan 8.150 nan 0.000 0.451 232 S N -2.887 112.679 115.700 -0.222 0.000 2.593 232 S HA 0.127 4.703 4.470 0.176 0.000 0.217 232 S C 0.990 175.172 174.600 -0.697 0.000 0.966 232 S CA 0.342 58.311 58.200 -0.386 0.000 0.914 232 S CB -0.449 62.492 63.200 -0.432 0.000 0.776 232 S HN 0.540 nan 8.310 nan 0.000 0.523 233 Y N 0.466 120.511 120.300 -0.425 0.000 2.527 233 Y HA 0.518 5.173 4.550 0.176 0.000 0.247 233 Y C 0.096 175.864 175.900 -0.219 0.000 1.138 233 Y CA -0.465 57.295 58.100 -0.567 0.000 1.228 233 Y CB 1.170 39.316 38.460 -0.523 0.000 1.252 233 Y HN 0.119 nan 8.280 nan 0.000 0.531 234 V N 0.624 120.548 119.914 0.016 0.000 2.577 234 V HA 0.213 4.439 4.120 0.176 0.000 0.303 234 V C -0.258 175.986 176.094 0.250 0.000 1.042 234 V CA -0.815 61.621 62.300 0.227 0.000 0.872 234 V CB 2.109 34.047 31.823 0.193 0.000 0.998 234 V HN 0.102 nan 8.190 nan 0.000 0.423 235 D N 3.032 123.636 120.400 0.340 0.000 2.259 235 D HA 0.262 5.008 4.640 0.176 0.000 0.216 235 D C 0.306 176.752 176.300 0.244 0.000 0.961 235 D CA 1.298 55.462 54.000 0.274 0.000 0.878 235 D CB 0.991 41.974 40.800 0.304 0.000 1.009 235 D HN 0.389 nan 8.370 nan 0.000 0.490 236 I N 1.334 122.068 120.570 0.273 0.000 2.582 236 I HA 0.173 4.449 4.170 0.176 0.000 0.292 236 I C -0.352 175.903 176.117 0.230 0.000 1.066 236 I CA -1.067 60.361 61.300 0.214 0.000 1.053 236 I CB 2.749 40.873 38.000 0.208 0.000 1.241 236 I HN -0.276 nan 8.210 nan 0.000 0.421 237 V N 2.099 122.115 119.914 0.170 0.000 2.732 237 V HA 1.089 5.315 4.120 0.176 0.000 0.310 237 V C 0.013 176.081 176.094 -0.043 0.000 1.053 237 V CA -0.216 62.201 62.300 0.194 0.000 0.957 237 V CB 1.387 33.343 31.823 0.222 0.000 1.018 237 V HN 0.938 nan 8.190 nan 0.000 0.452 238 G N 1.819 110.562 108.800 -0.095 0.000 2.506 238 G HA2 0.573 4.639 3.960 0.176 0.000 0.292 238 G HA3 0.573 4.639 3.960 0.176 0.000 0.292 238 G C -1.955 172.815 174.900 -0.217 0.000 1.425 238 G CA -1.059 43.792 45.100 -0.416 0.000 0.788 238 G HN 0.881 nan 8.290 nan 0.000 0.490 239 L N 0.754 121.827 121.223 -0.251 0.000 2.322 239 L HA 0.395 4.841 4.340 0.176 0.000 0.281 239 L C -0.985 175.923 176.870 0.062 0.000 1.014 239 L CA -0.972 53.866 54.840 -0.003 0.000 0.815 239 L CB 1.989 44.139 42.059 0.152 0.000 1.247 239 L HN 0.330 nan 8.230 nan 0.000 0.421 240 D N 3.431 123.871 120.400 0.067 0.000 2.352 240 D HA 0.402 5.148 4.640 0.176 0.000 0.245 240 D C -0.152 176.208 176.300 0.101 0.000 1.224 240 D CA 0.288 54.331 54.000 0.072 0.000 0.879 240 D CB 1.444 42.321 40.800 0.129 0.000 1.057 240 D HN 0.512 nan 8.370 nan 0.000 0.491 241 A N 3.626 126.437 122.820 -0.015 0.000 2.323 241 A HA 0.472 4.898 4.320 0.176 0.000 0.305 241 A C -1.305 176.191 177.584 -0.145 0.000 1.275 241 A CA -0.708 51.389 52.037 0.101 0.000 0.804 241 A CB 0.256 19.413 19.000 0.262 0.000 1.152 241 A HN 0.426 nan 8.150 nan 0.000 0.487 242 Y N 2.281 122.633 120.300 0.087 0.000 2.328 242 Y HA 0.637 5.261 4.550 0.124 0.000 0.337 242 Y C -0.237 175.698 175.900 0.059 0.000 0.966 242 Y CA -0.549 57.484 58.100 -0.113 0.000 1.136 242 Y CB 1.374 39.701 38.460 -0.222 0.000 1.170 242 Y HN 0.702 nan 8.280 nan 0.000 0.470 243 F N -0.737 119.285 119.950 0.119 0.000 2.686 243 F HA 0.522 5.107 4.527 0.096 0.000 0.311 243 F C 0.082 176.003 175.800 0.202 0.000 1.128 243 F CA -1.100 56.977 58.000 0.128 0.000 0.946 243 F CB 1.345 40.390 39.000 0.075 0.000 1.336 243 F HN 0.159 nan 8.300 nan 0.000 0.457 244 Q N 0.159 120.174 119.800 0.360 0.000 2.349 244 Q HA 0.096 4.541 4.340 0.176 0.000 0.209 244 Q C -0.633 175.556 176.000 0.316 0.000 0.920 244 Q CA 0.890 56.864 55.803 0.285 0.000 0.901 244 Q CB 0.292 29.137 28.738 0.178 0.000 1.021 244 Q HN 0.748 nan 8.270 nan 0.000 0.519 245 D N -0.250 120.365 120.400 0.358 0.000 2.440 245 D HA 0.388 5.134 4.640 0.176 0.000 0.239 245 D C 0.291 176.697 176.300 0.176 0.000 1.084 245 D CA -0.281 53.867 54.000 0.246 0.000 0.843 245 D CB 1.429 42.331 40.800 0.169 0.000 1.097 245 D HN 0.000 nan 8.370 nan 0.000 0.531 246 A N 3.432 126.294 122.820 0.070 0.000 2.076 246 A HA -0.171 4.254 4.320 0.176 0.000 0.220 246 A C 1.106 178.511 177.584 -0.299 0.000 1.160 246 A CA 1.086 52.897 52.037 -0.377 0.000 0.653 246 A CB -0.604 18.265 19.000 -0.219 0.000 0.801 246 A HN 0.691 nan 8.150 nan 0.000 0.455 247 Y N 0.036 120.297 120.300 -0.064 0.000 2.466 247 Y HA 0.082 4.735 4.550 0.172 0.000 0.272 247 Y C 1.724 177.623 175.900 -0.002 0.000 1.169 247 Y CA 0.731 58.796 58.100 -0.058 0.000 1.285 247 Y CB 0.331 38.734 38.460 -0.095 0.000 1.078 247 Y HN 0.374 nan 8.280 nan 0.000 0.523 248 S N -1.011 114.769 115.700 0.133 0.000 2.809 248 S HA 0.341 4.917 4.470 0.176 0.000 0.248 248 S C -0.195 174.470 174.600 0.108 0.000 1.071 248 S CA -0.511 57.761 58.200 0.120 0.000 1.059 248 S CB -1.041 62.221 63.200 0.105 0.000 0.923 248 S HN 0.144 nan 8.310 nan 0.000 0.516 249 I N 2.905 123.538 120.570 0.105 0.000 2.496 249 I HA 0.214 4.490 4.170 0.176 0.000 0.285 249 I C -0.090 176.119 176.117 0.155 0.000 1.080 249 I CA -0.342 60.993 61.300 0.059 0.000 1.404 249 I CB 0.375 38.285 38.000 -0.149 0.000 1.403 249 I HN 0.257 nan 8.210 nan 0.000 0.539 250 N N 4.670 123.448 118.700 0.131 0.000 2.498 250 N HA 0.438 5.284 4.740 0.176 0.000 0.287 250 N C 0.773 176.356 175.510 0.122 0.000 1.097 250 N CA 0.244 53.366 53.050 0.120 0.000 0.973 250 N CB 1.861 40.397 38.487 0.082 0.000 1.153 250 N HN 0.943 nan 8.380 nan 0.000 0.472 251 G N 0.577 109.441 108.800 0.107 0.000 2.255 251 G HA2 -0.298 3.768 3.960 0.176 0.000 0.196 251 G HA3 -0.298 3.768 3.960 0.176 0.000 0.196 251 G C 0.656 175.572 174.900 0.027 0.000 0.998 251 G CA 0.047 45.190 45.100 0.073 0.000 0.656 251 G HN 0.571 nan 8.290 nan 0.000 0.490 252 Y N 1.946 122.179 120.300 -0.112 0.000 2.145 252 Y HA -0.031 4.621 4.550 0.170 0.000 0.286 252 Y C 2.369 178.092 175.900 -0.296 0.000 1.145 252 Y CA 2.559 60.437 58.100 -0.371 0.000 1.148 252 Y CB -0.008 38.332 38.460 -0.200 0.000 0.981 252 Y HN 0.223 nan 8.280 nan 0.000 0.507 253 D N -0.102 120.259 120.400 -0.064 0.000 2.117 253 D HA -0.193 4.553 4.640 0.176 0.000 0.197 253 D C 2.141 178.333 176.300 -0.179 0.000 0.987 253 D CA 1.670 55.588 54.000 -0.135 0.000 0.829 253 D CB -0.378 40.420 40.800 -0.004 0.000 0.961 253 D HN 0.550 nan 8.370 nan 0.000 0.460 254 Q N -0.447 119.284 119.800 -0.115 0.000 2.050 254 Q HA -0.128 4.318 4.340 0.176 0.000 0.202 254 Q C 2.091 178.008 176.000 -0.138 0.000 0.980 254 Q CA 0.779 56.524 55.803 -0.097 0.000 0.840 254 Q CB -0.041 28.672 28.738 -0.042 0.000 0.898 254 Q HN 0.190 nan 8.270 nan 0.000 0.424 255 L N 0.167 121.298 121.223 -0.154 0.000 2.072 255 L HA -0.124 4.322 4.340 0.176 0.000 0.205 255 L C 2.629 179.372 176.870 -0.212 0.000 1.079 255 L CA 2.052 56.816 54.840 -0.126 0.000 0.752 255 L CB -1.004 41.082 42.059 0.046 0.000 0.906 255 L HN 0.376 nan 8.230 nan 0.000 0.436 256 T N -3.520 110.785 114.554 -0.414 0.000 2.881 256 T HA -0.127 4.329 4.350 0.176 0.000 0.270 256 T C 1.867 176.414 174.700 -0.255 0.000 1.068 256 T CA 0.854 62.706 62.100 -0.415 0.000 1.131 256 T CB -0.572 67.854 68.868 -0.736 0.000 0.871 256 T HN 0.226 nan 8.240 nan 0.000 0.479 257 A N 1.461 124.145 122.820 -0.227 0.000 2.125 257 A HA 0.218 4.644 4.320 0.176 0.000 0.219 257 A C 2.216 179.714 177.584 -0.143 0.000 1.156 257 A CA 0.831 52.774 52.037 -0.156 0.000 0.671 257 A CB -0.868 18.055 19.000 -0.128 0.000 0.794 257 A HN 0.610 nan 8.150 nan 0.000 0.459 258 L N -1.276 119.835 121.223 -0.187 0.000 2.610 258 L HA 0.003 4.449 4.340 0.176 0.000 0.232 258 L C 0.078 176.884 176.870 -0.106 0.000 1.149 258 L CA 0.377 55.090 54.840 -0.213 0.000 0.872 258 L CB -0.820 40.964 42.059 -0.459 0.000 0.992 258 L HN 0.524 nan 8.230 nan 0.000 0.447 259 N N -0.072 118.576 118.700 -0.086 0.000 2.738 259 N HA -0.157 4.689 4.740 0.176 0.000 0.249 259 N C -0.623 174.889 175.510 0.004 0.000 1.047 259 N CA 0.448 53.474 53.050 -0.040 0.000 0.707 259 N CB -0.516 37.956 38.487 -0.024 0.000 0.937 259 N HN 0.201 nan 8.380 nan 0.000 0.545 260 K N -0.116 120.288 120.400 0.007 0.000 2.385 260 K HA 0.525 4.951 4.320 0.176 0.000 0.248 260 K C -2.506 174.135 176.600 0.068 0.000 0.955 260 K CA -1.919 54.405 56.287 0.062 0.000 0.816 260 K CB 1.219 33.779 32.500 0.100 0.000 1.250 260 K HN -0.191 nan 8.250 nan 0.000 0.434 261 P HA 0.045 nan 4.420 nan 0.000 0.266 261 P C -0.808 176.560 177.300 0.114 0.000 1.195 261 P CA 0.072 63.230 63.100 0.098 0.000 0.768 261 P CB 0.222 31.984 31.700 0.102 0.000 0.838 262 F N 2.596 122.515 119.950 -0.052 0.000 2.480 262 F HA 0.698 5.324 4.527 0.164 0.000 0.329 262 F C -0.786 174.916 175.800 -0.163 0.000 1.091 262 F CA -0.602 57.324 58.000 -0.123 0.000 0.972 262 F CB 1.294 40.186 39.000 -0.180 0.000 1.150 262 F HN 0.404 nan 8.300 nan 0.000 0.467 263 A N 4.370 126.392 122.820 -1.330 0.000 2.515 263 A HA 0.685 5.111 4.320 0.176 0.000 0.296 263 A C -1.972 174.782 177.584 -1.383 0.000 1.094 263 A CA -0.595 50.721 52.037 -1.203 0.000 0.718 263 A CB 0.723 18.902 19.000 -1.369 0.000 1.307 263 A HN 0.616 nan 8.150 nan 0.000 0.408 264 F N 2.002 121.610 119.950 -0.571 0.000 2.406 264 F HA 0.231 4.857 4.527 0.164 0.000 0.358 264 F C 1.955 177.654 175.800 -0.167 0.000 1.161 264 F CA 0.488 58.355 58.000 -0.221 0.000 1.185 264 F CB 0.856 39.971 39.000 0.190 0.000 1.421 264 F HN 0.683 nan 8.300 nan 0.000 0.576 265 T N -1.379 113.114 114.554 -0.101 0.000 2.995 265 T HA 0.037 4.493 4.350 0.176 0.000 0.269 265 T C 0.451 175.243 174.700 0.154 0.000 1.091 265 T CA 0.699 62.806 62.100 0.012 0.000 1.128 265 T CB -0.041 68.802 68.868 -0.042 0.000 0.891 265 T HN 0.450 nan 8.240 nan 0.000 0.492 266 E N 0.206 120.461 120.200 0.093 0.000 2.331 266 E HA 0.577 5.033 4.350 0.176 0.000 0.275 266 E C -1.547 174.960 176.600 -0.154 0.000 0.895 266 E CA -1.083 55.330 56.400 0.023 0.000 0.753 266 E CB 3.143 32.752 29.700 -0.152 0.000 1.216 266 E HN 0.194 nan 8.360 nan 0.000 0.434 267 V N -1.050 118.734 119.914 -0.217 0.000 2.888 267 V HA 1.018 5.244 4.120 0.176 0.000 0.309 267 V C -0.569 175.203 176.094 -0.536 0.000 1.114 267 V CA -0.086 61.957 62.300 -0.429 0.000 0.940 267 V CB 1.667 33.326 31.823 -0.274 0.000 1.021 267 V HN 0.814 nan 8.190 nan 0.000 0.426 268 G N 3.286 111.577 108.800 -0.849 0.000 2.466 268 G HA2 0.621 4.686 3.960 0.176 0.000 0.291 268 G HA3 0.621 4.686 3.960 0.176 0.000 0.291 268 G C -3.585 170.831 174.900 -0.806 0.000 1.460 268 G CA -0.707 44.069 45.100 -0.539 0.000 0.791 268 G HN 0.730 nan 8.290 nan 0.000 0.505 269 P HA 0.067 nan 4.420 nan 0.000 0.265 269 P C 0.296 177.570 177.300 -0.044 0.000 1.193 269 P CA 0.197 62.835 63.100 -0.770 0.000 0.765 269 P CB 1.712 32.959 31.700 -0.755 0.000 0.823 270 Q N 2.002 121.798 119.800 -0.008 0.000 2.062 270 Q HA -0.052 4.393 4.340 0.176 0.000 0.196 270 Q C 0.186 176.229 176.000 0.073 0.000 0.967 270 Q CA 0.960 56.819 55.803 0.095 0.000 0.832 270 Q CB -0.255 28.540 28.738 0.094 0.000 0.899 270 Q HN 0.496 nan 8.270 nan 0.000 0.442 277 D N 4.734 124.861 120.400 -0.454 0.000 2.505 277 D HA 0.225 4.971 4.640 0.176 0.000 0.250 277 D C 0.169 176.299 176.300 -0.282 0.000 1.164 277 D CA -0.162 53.726 54.000 -0.186 0.000 0.870 277 D CB 0.883 41.629 40.800 -0.090 0.000 1.160 277 D HN 0.520 nan 8.370 nan 0.000 0.549 278 Y N 1.655 121.969 120.300 0.022 0.000 2.403 278 Y HA -0.192 4.467 4.550 0.183 0.000 0.291 278 Y C 2.595 178.536 175.900 0.067 0.000 1.143 278 Y CA 1.493 59.653 58.100 0.100 0.000 1.257 278 Y CB -0.013 38.578 38.460 0.218 0.000 0.984 278 Y HN 0.460 nan 8.280 nan 0.000 0.550 279 S N -0.376 115.426 115.700 0.170 0.000 2.399 279 S HA -0.179 4.397 4.470 0.176 0.000 0.231 279 S C 1.866 176.483 174.600 0.027 0.000 1.022 279 S CA 1.211 59.469 58.200 0.097 0.000 0.983 279 S CB -0.843 62.408 63.200 0.085 0.000 0.803 279 S HN 0.509 nan 8.310 nan 0.000 0.480 280 L N -0.497 120.726 121.223 -0.001 0.000 2.201 280 L HA 0.075 4.521 4.340 0.176 0.000 0.212 280 L C 2.479 179.299 176.870 -0.083 0.000 1.105 280 L CA 1.273 56.105 54.840 -0.012 0.000 0.775 280 L CB -0.647 41.408 42.059 -0.006 0.000 0.913 280 L HN 0.310 nan 8.230 nan 0.000 0.440 281 F N 1.012 120.837 119.950 -0.208 0.000 2.113 281 F HA -0.223 4.412 4.527 0.179 0.000 0.297 281 F C 2.272 177.941 175.800 -0.219 0.000 1.103 281 F CA 1.330 59.194 58.000 -0.227 0.000 1.248 281 F CB -0.205 38.741 39.000 -0.090 0.000 0.999 281 F HN -0.075 nan 8.300 nan 0.000 0.475 282 I N 1.205 121.583 120.570 -0.320 0.000 2.286 282 I HA -0.285 3.990 4.170 0.176 0.000 0.248 282 I C 1.956 177.826 176.117 -0.411 0.000 1.115 282 I CA 1.492 62.553 61.300 -0.398 0.000 1.392 282 I CB -0.916 36.981 38.000 -0.172 0.000 1.065 282 I HN 0.108 nan 8.210 nan 0.000 0.418 283 N N 1.260 119.780 118.700 -0.299 0.000 2.104 283 N HA -0.139 4.707 4.740 0.176 0.000 0.190 283 N C 1.909 177.195 175.510 -0.373 0.000 1.024 283 N CA 1.702 54.589 53.050 -0.271 0.000 0.853 283 N CB -0.692 37.748 38.487 -0.078 0.000 1.008 283 N HN 0.514 nan 8.380 nan 0.000 0.424 284 A N 0.962 123.428 122.820 -0.590 0.000 1.930 284 A HA -0.029 4.397 4.320 0.176 0.000 0.217 284 A C 2.327 179.545 177.584 -0.611 0.000 1.175 284 A CA 0.737 52.213 52.037 -0.935 0.000 0.627 284 A CB -0.624 17.644 19.000 -1.220 0.000 0.815 284 A HN 0.218 nan 8.150 nan 0.000 0.443 285 I N -0.314 119.986 120.570 -0.450 0.000 2.208 285 I HA -0.314 3.962 4.170 0.176 0.000 0.245 285 I C 2.403 178.327 176.117 -0.321 0.000 1.097 285 I CA 1.705 62.870 61.300 -0.225 0.000 1.363 285 I CB -0.242 37.633 38.000 -0.209 0.000 1.051 285 I HN 0.316 nan 8.210 nan 0.000 0.413 286 K N -0.029 120.030 120.400 -0.569 0.000 2.147 286 K HA -0.245 4.181 4.320 0.176 0.000 0.205 286 K C 2.102 178.510 176.600 -0.320 0.000 1.049 286 K CA 1.364 57.229 56.287 -0.703 0.000 0.936 286 K CB -0.132 31.821 32.500 -0.912 0.000 0.722 286 K HN 0.430 nan 8.250 nan 0.000 0.446 287 Q N 0.238 119.849 119.800 -0.315 0.000 2.200 287 Q HA -0.023 4.423 4.340 0.176 0.000 0.197 287 Q C 1.489 177.297 176.000 -0.320 0.000 0.953 287 Q CA 0.709 56.378 55.803 -0.223 0.000 0.851 287 Q CB 0.535 29.210 28.738 -0.105 0.000 0.938 287 Q HN -0.023 nan 8.270 nan 0.000 0.488 288 K N -0.602 119.440 120.400 -0.597 0.000 2.350 288 K HA 0.080 4.506 4.320 0.176 0.000 0.196 288 K C -0.119 175.763 176.600 -1.196 0.000 1.084 288 K CA 0.487 56.214 56.287 -0.932 0.000 0.967 288 K CB 0.819 32.453 32.500 -1.443 0.000 0.950 288 K HN 0.194 nan 8.250 nan 0.000 0.512 289 Y N 1.001 120.961 120.300 -0.567 0.000 2.517 289 Y HA 0.265 4.923 4.550 0.180 0.000 0.330 289 Y C -1.951 173.843 175.900 -0.178 0.000 0.917 289 Y CA -2.513 55.078 58.100 -0.848 0.000 1.131 289 Y CB 0.538 38.827 38.460 -0.285 0.000 1.175 289 Y HN -0.048 nan 8.280 nan 0.000 0.620 290 P HA -0.146 nan 4.420 nan 0.000 0.222 290 P C 0.768 178.288 177.300 0.366 0.000 1.147 290 P CA 1.324 64.610 63.100 0.309 0.000 0.790 290 P CB 0.473 32.333 31.700 0.265 0.000 0.780 291 K N -0.496 120.149 120.400 0.408 0.000 2.525 291 K HA 0.068 4.494 4.320 0.176 0.000 0.192 291 K C 0.349 177.186 176.600 0.395 0.000 1.029 291 K CA 0.223 56.705 56.287 0.325 0.000 1.029 291 K CB -0.494 32.142 32.500 0.226 0.000 0.814 291 K HN 0.126 nan 8.250 nan 0.000 0.503 292 T N 2.212 117.085 114.554 0.531 0.000 2.822 292 T HA -0.008 4.447 4.350 0.176 0.000 0.288 292 T C 1.446 176.323 174.700 0.295 0.000 0.991 292 T CA 0.257 62.645 62.100 0.481 0.000 1.176 292 T CB 0.250 69.440 68.868 0.536 0.000 0.951 292 T HN 0.307 nan 8.240 nan 0.000 0.526 293 I N 0.789 121.467 120.570 0.181 0.000 3.854 293 I HA 0.366 4.642 4.170 0.176 0.000 0.312 293 I C 0.083 176.366 176.117 0.276 0.000 1.273 293 I CA -0.258 61.145 61.300 0.173 0.000 1.298 293 I CB 0.240 38.323 38.000 0.139 0.000 1.071 293 I HN 0.633 nan 8.210 nan 0.000 0.428 294 Y N 0.830 121.222 120.300 0.153 0.000 2.641 294 Y HA 0.664 5.322 4.550 0.180 0.000 0.333 294 Y C -1.755 174.322 175.900 0.295 0.000 1.174 294 Y CA -2.610 55.574 58.100 0.141 0.000 1.057 294 Y CB 0.547 39.044 38.460 0.061 0.000 1.322 294 Y HN 0.078 nan 8.280 nan 0.000 0.457 295 F N 1.893 122.164 119.950 0.535 0.000 2.563 295 F HA 0.839 5.472 4.527 0.178 0.000 0.316 295 F C -2.071 174.044 175.800 0.525 0.000 1.076 295 F CA -1.634 56.673 58.000 0.512 0.000 0.921 295 F CB 1.975 41.344 39.000 0.614 0.000 1.209 295 F HN 0.623 nan 8.300 nan 0.000 0.462 296 L N 3.494 125.086 121.223 0.616 0.000 2.353 296 L HA 0.799 5.245 4.340 0.176 0.000 0.270 296 L C -0.361 176.792 176.870 0.472 0.000 1.003 296 L CA -0.482 54.628 54.840 0.451 0.000 0.862 296 L CB 0.809 43.119 42.059 0.419 0.000 1.221 296 L HN 1.020 nan 8.230 nan 0.000 0.430 297 A N 4.928 128.044 122.820 0.493 0.000 2.477 297 A HA 0.142 4.568 4.320 0.176 0.000 0.246 297 A C -0.054 177.784 177.584 0.424 0.000 1.078 297 A CA -0.348 51.929 52.037 0.401 0.000 0.770 297 A CB 0.162 19.332 19.000 0.283 0.000 1.011 297 A HN 0.834 nan 8.150 nan 0.000 0.494 298 W N 2.485 123.909 121.300 0.207 0.000 1.924 298 W HA 0.093 4.870 4.660 0.196 0.000 0.363 298 W C 0.490 177.260 176.519 0.418 0.000 1.435 298 W CA -0.055 57.459 57.345 0.282 0.000 1.497 298 W CB 0.677 30.223 29.460 0.143 0.000 1.263 298 W HN 1.005 nan 8.180 nan 0.000 0.667 299 N N 0.778 119.598 118.700 0.200 0.000 2.547 299 N HA 0.093 4.939 4.740 0.176 0.000 0.301 299 N C 0.241 175.973 175.510 0.371 0.000 1.328 299 N CA 0.262 53.414 53.050 0.171 0.000 0.932 299 N CB -0.524 37.909 38.487 -0.091 0.000 1.104 299 N HN 0.473 nan 8.380 nan 0.000 0.548 300 D N -0.464 120.040 120.400 0.174 0.000 3.574 300 D HA -0.310 4.436 4.640 0.176 0.000 0.153 300 D C 1.102 177.377 176.300 -0.042 0.000 0.965 300 D CA 2.306 56.346 54.000 0.066 0.000 1.047 300 D CB -1.012 39.835 40.800 0.078 0.000 0.492 300 D HN 0.890 nan 8.370 nan 0.000 0.492 301 E N 0.375 120.374 120.200 -0.334 0.000 2.338 301 E HA -0.153 4.303 4.350 0.176 0.000 0.197 301 E C 1.697 178.078 176.600 -0.365 0.000 1.007 301 E CA 0.944 57.072 56.400 -0.454 0.000 0.849 301 E CB -0.313 28.952 29.700 -0.725 0.000 0.774 301 E HN 0.566 nan 8.360 nan 0.000 0.506 302 W N 2.429 123.775 121.300 0.077 0.000 3.197 302 W HA 0.170 4.933 4.660 0.171 0.000 0.274 302 W C 1.050 177.659 176.519 0.150 0.000 1.297 302 W CA 0.194 57.578 57.345 0.066 0.000 1.662 302 W CB -0.104 29.499 29.460 0.237 0.000 1.106 302 W HN 0.012 nan 8.180 nan 0.000 0.663 303 S N 0.680 116.568 115.700 0.314 0.000 2.585 303 S HA 0.422 4.998 4.470 0.176 0.000 0.273 303 S C 1.350 176.088 174.600 0.230 0.000 1.339 303 S CA 0.210 58.559 58.200 0.249 0.000 1.028 303 S CB 2.226 65.516 63.200 0.151 0.000 0.906 303 S HN 0.078 nan 8.310 nan 0.000 0.528 304 A N 2.945 125.809 122.820 0.072 0.000 1.933 304 A HA 0.158 4.584 4.320 0.176 0.000 0.218 304 A C 2.390 180.045 177.584 0.119 0.000 1.175 304 A CA 1.709 53.724 52.037 -0.036 0.000 0.628 304 A CB -1.597 17.340 19.000 -0.105 0.000 0.814 304 A HN 1.446 nan 8.150 nan 0.000 0.444 305 A N -0.262 122.605 122.820 0.077 0.000 2.067 305 A HA 0.083 4.509 4.320 0.176 0.000 0.219 305 A C 1.912 179.541 177.584 0.074 0.000 1.158 305 A CA 1.738 53.806 52.037 0.053 0.000 0.661 305 A CB -0.741 18.268 19.000 0.015 0.000 0.801 305 A HN 1.199 nan 8.150 nan 0.000 0.452 306 V N -3.529 116.442 119.914 0.094 0.000 3.542 306 V HA 0.305 4.531 4.120 0.176 0.000 0.296 306 V C 0.014 176.172 176.094 0.107 0.000 1.364 306 V CA -0.488 61.856 62.300 0.073 0.000 1.118 306 V CB -0.795 31.047 31.823 0.032 0.000 0.972 306 V HN 0.365 nan 8.190 nan 0.000 0.430 307 N N 0.759 119.575 118.700 0.194 0.000 2.545 307 N HA 0.470 5.315 4.740 0.176 0.000 0.289 307 N C -0.834 174.836 175.510 0.266 0.000 1.279 307 N CA -0.790 52.412 53.050 0.252 0.000 0.824 307 N CB 1.917 40.642 38.487 0.397 0.000 1.395 307 N HN 0.262 nan 8.380 nan 0.000 0.526 308 K N -0.106 120.443 120.400 0.249 0.000 2.202 308 K HA 0.297 4.723 4.320 0.176 0.000 0.264 308 K C 0.685 177.433 176.600 0.247 0.000 1.010 308 K CA -0.037 56.366 56.287 0.194 0.000 0.940 308 K CB 0.520 33.097 32.500 0.129 0.000 0.983 308 K HN 0.830 nan 8.250 nan 0.000 0.475 309 G N 0.649 109.568 108.800 0.198 0.000 2.136 309 G HA2 -0.333 3.733 3.960 0.176 0.000 0.242 309 G HA3 -0.333 3.733 3.960 0.176 0.000 0.242 309 G C 0.899 175.953 174.900 0.256 0.000 0.989 309 G CA 0.419 45.644 45.100 0.209 0.000 0.682 309 G HN 0.701 nan 8.290 nan 0.000 0.522 310 A N 0.239 123.207 122.820 0.247 0.000 1.883 310 A HA 0.111 4.537 4.320 0.176 0.000 0.217 310 A C 2.670 180.409 177.584 0.258 0.000 1.186 310 A CA 2.775 54.961 52.037 0.248 0.000 0.624 310 A CB -0.763 18.325 19.000 0.147 0.000 0.822 310 A HN 1.053 nan 8.150 nan 0.000 0.444 311 S N -0.333 115.489 115.700 0.205 0.000 2.356 311 S HA -0.028 4.548 4.470 0.176 0.000 0.223 311 S C 2.329 177.101 174.600 0.287 0.000 1.032 311 S CA 1.208 59.556 58.200 0.248 0.000 1.005 311 S CB -0.510 62.861 63.200 0.284 0.000 0.867 311 S HN 0.818 nan 8.310 nan 0.000 0.449 312 A N 1.275 124.237 122.820 0.237 0.000 1.933 312 A HA -0.063 4.363 4.320 0.176 0.000 0.218 312 A C 2.117 179.812 177.584 0.185 0.000 1.175 312 A CA 1.389 53.547 52.037 0.202 0.000 0.628 312 A CB -0.690 18.399 19.000 0.147 0.000 0.814 312 A HN 0.419 nan 8.150 nan 0.000 0.444 313 L N -1.748 119.594 121.223 0.199 0.000 1.994 313 L HA -0.126 4.320 4.340 0.176 0.000 0.208 313 L C 2.263 179.192 176.870 0.099 0.000 1.071 313 L CA 2.033 56.967 54.840 0.156 0.000 0.745 313 L CB -0.801 41.376 42.059 0.196 0.000 0.892 313 L HN 0.439 nan 8.230 nan 0.000 0.431 314 Y N -1.181 119.153 120.300 0.056 0.000 2.373 314 Y HA -0.104 4.551 4.550 0.176 0.000 0.293 314 Y C 2.318 178.148 175.900 -0.116 0.000 1.129 314 Y CA 1.449 59.521 58.100 -0.046 0.000 1.226 314 Y CB -0.111 38.238 38.460 -0.186 0.000 1.000 314 Y HN 0.337 nan 8.280 nan 0.000 0.549 315 H N -1.091 118.130 119.070 0.252 0.000 2.551 315 H HA 0.035 4.697 4.556 0.177 0.000 0.271 315 H C 0.211 175.630 175.328 0.152 0.000 0.984 315 H CA 0.053 56.211 56.048 0.184 0.000 1.164 315 H CB -0.157 29.697 29.762 0.154 0.000 1.437 315 H HN 0.261 nan 8.280 nan 0.000 0.550 316 D N 1.447 121.982 120.400 0.225 0.000 2.525 316 D HA -0.085 4.661 4.640 0.176 0.000 0.235 316 D C 1.308 177.744 176.300 0.226 0.000 1.137 316 D CA 0.429 54.538 54.000 0.183 0.000 0.868 316 D CB 1.166 42.041 40.800 0.124 0.000 1.180 316 D HN 0.270 nan 8.370 nan 0.000 0.465 317 S N 3.119 118.965 115.700 0.243 0.000 2.419 317 S HA -0.189 4.387 4.470 0.176 0.000 0.235 317 S C 1.597 176.398 174.600 0.335 0.000 1.019 317 S CA 0.412 58.772 58.200 0.267 0.000 0.982 317 S CB -0.300 63.054 63.200 0.257 0.000 0.789 317 S HN 0.635 nan 8.310 nan 0.000 0.490 318 W N 2.605 123.942 121.300 0.062 0.000 2.584 318 W HA 0.297 5.063 4.660 0.177 0.000 0.264 318 W C 0.655 177.217 176.519 0.072 0.000 1.264 318 W CA -0.031 57.348 57.345 0.057 0.000 1.306 318 W CB -1.128 28.360 29.460 0.046 0.000 1.110 318 W HN 0.122 nan 8.180 nan 0.000 0.606 319 T N 2.618 117.349 114.554 0.295 0.000 2.761 319 T HA 0.279 4.735 4.350 0.176 0.000 0.296 319 T C -0.341 174.448 174.700 0.149 0.000 0.934 319 T CA -0.282 61.941 62.100 0.206 0.000 1.091 319 T CB 0.879 69.830 68.868 0.139 0.000 0.896 319 T HN -0.218 nan 8.240 nan 0.000 0.515 320 L N 5.182 126.482 121.223 0.128 0.000 2.265 320 L HA 0.467 4.913 4.340 0.176 0.000 0.289 320 L C -0.314 176.631 176.870 0.125 0.000 1.033 320 L CA -0.650 54.269 54.840 0.131 0.000 0.814 320 L CB 0.529 42.671 42.059 0.139 0.000 1.203 320 L HN 0.533 nan 8.230 nan 0.000 0.423 321 N N 3.563 122.350 118.700 0.145 0.000 2.525 321 N HA 0.279 5.125 4.740 0.176 0.000 0.288 321 N C -1.002 174.598 175.510 0.150 0.000 1.242 321 N CA -0.780 52.371 53.050 0.168 0.000 0.905 321 N CB 1.293 39.912 38.487 0.220 0.000 1.258 321 N HN 0.480 nan 8.380 nan 0.000 0.551 322 K N 0.044 120.532 120.400 0.146 0.000 2.511 322 K HA 0.042 4.468 4.320 0.176 0.000 0.280 322 K C 0.807 177.427 176.600 0.034 0.000 1.008 322 K CA 1.273 57.596 56.287 0.061 0.000 1.050 322 K CB -0.194 32.288 32.500 -0.030 0.000 0.889 322 K HN 0.761 nan 8.250 nan 0.000 0.484 323 G N 3.362 112.172 108.800 0.017 0.000 2.195 323 G HA2 -0.252 3.813 3.960 0.176 0.000 0.246 323 G HA3 -0.252 3.813 3.960 0.176 0.000 0.246 323 G C 0.386 175.325 174.900 0.066 0.000 0.984 323 G CA 0.377 45.492 45.100 0.025 0.000 0.633 323 G HN 0.761 nan 8.290 nan 0.000 0.525 324 E N -0.403 119.852 120.200 0.091 0.000 2.476 324 E HA 0.384 4.840 4.350 0.176 0.000 0.196 324 E C 2.062 178.741 176.600 0.132 0.000 1.029 324 E CA -0.217 56.253 56.400 0.117 0.000 0.896 324 E CB 0.297 30.081 29.700 0.141 0.000 1.012 324 E HN 0.624 nan 8.360 nan 0.000 0.475 325 I N -0.426 120.157 120.570 0.023 0.000 2.339 325 I HA -0.054 4.222 4.170 0.176 0.000 0.245 325 I C 0.550 176.321 176.117 -0.577 0.000 1.096 325 I CA 0.730 61.844 61.300 -0.309 0.000 1.408 325 I CB 0.196 37.907 38.000 -0.482 0.000 1.092 325 I HN 0.054 nan 8.210 nan 0.000 0.423 326 W N 1.348 122.516 121.300 -0.220 0.000 2.496 326 W HA 0.327 5.093 4.660 0.177 0.000 0.327 326 W C 0.312 176.768 176.519 -0.105 0.000 1.086 326 W CA -0.478 56.743 57.345 -0.207 0.000 1.222 326 W CB 0.521 29.828 29.460 -0.256 0.000 1.304 326 W HN -0.129 nan 8.180 nan 0.000 0.547 327 N N 2.505 121.298 118.700 0.156 0.000 2.706 327 N HA 0.382 5.228 4.740 0.176 0.000 0.240 327 N C 0.586 176.167 175.510 0.118 0.000 1.039 327 N CA 0.700 53.816 53.050 0.110 0.000 0.888 327 N CB 0.261 38.792 38.487 0.074 0.000 1.128 327 N HN 0.738 nan 8.380 nan 0.000 0.512 328 G N 4.167 113.019 108.800 0.086 0.000 2.543 328 G HA2 -0.380 3.686 3.960 0.176 0.000 0.286 328 G HA3 -0.380 3.686 3.960 0.176 0.000 0.286 328 G C 0.315 175.236 174.900 0.035 0.000 1.153 328 G CA 0.738 45.858 45.100 0.032 0.000 0.968 328 G HN 0.717 nan 8.290 nan 0.000 0.544 329 D N 0.855 121.281 120.400 0.043 0.000 2.340 329 D HA 0.384 5.130 4.640 0.176 0.000 0.217 329 D C 1.013 177.462 176.300 0.249 0.000 1.081 329 D CA 1.033 55.048 54.000 0.025 0.000 0.842 329 D CB -0.032 40.757 40.800 -0.019 0.000 0.934 329 D HN 0.880 nan 8.370 nan 0.000 0.511 330 S N -0.613 115.287 115.700 0.334 0.000 2.599 330 S HA 0.555 5.131 4.470 0.176 0.000 0.287 330 S C -0.026 174.633 174.600 0.098 0.000 1.105 330 S CA -1.099 57.276 58.200 0.292 0.000 0.899 330 S CB 1.595 64.866 63.200 0.119 0.000 1.100 330 S HN 0.093 nan 8.310 nan 0.000 0.482 331 L N 2.292 123.311 121.223 -0.340 0.000 2.483 331 L HA 0.223 4.669 4.340 0.176 0.000 0.275 331 L C 1.220 177.960 176.870 -0.217 0.000 1.220 331 L CA -0.423 53.993 54.840 -0.705 0.000 0.833 331 L CB 0.099 41.557 42.059 -1.001 0.000 1.102 331 L HN 0.938 nan 8.230 nan 0.000 0.490 332 T N 0.298 114.797 114.554 -0.091 0.000 2.937 332 T HA 0.161 4.617 4.350 0.176 0.000 0.316 332 T C -2.324 172.525 174.700 0.247 0.000 1.079 332 T CA -1.351 60.838 62.100 0.148 0.000 1.131 332 T CB 0.195 69.202 68.868 0.232 0.000 1.000 332 T HN 0.309 nan 8.240 nan 0.000 0.549 333 P HA 0.211 nan 4.420 nan 0.000 0.265 333 P C -0.039 177.311 177.300 0.084 0.000 1.193 333 P CA -0.265 62.894 63.100 0.098 0.000 0.765 333 P CB 0.215 31.946 31.700 0.051 0.000 0.823 334 I N 2.439 123.037 120.570 0.048 0.000 2.588 334 I HA 0.010 4.286 4.170 0.176 0.000 0.283 334 I C 0.231 176.316 176.117 -0.053 0.000 1.119 334 I CA -0.112 61.156 61.300 -0.054 0.000 1.419 334 I CB 0.574 38.473 38.000 -0.168 0.000 1.394 334 I HN 0.015 nan 8.210 nan 0.000 0.562 335 V N 7.212 127.098 119.914 -0.046 0.000 2.364 335 V HA 0.172 4.398 4.120 0.176 0.000 0.272 335 V C 0.519 176.648 176.094 0.058 0.000 1.036 335 V CA -0.621 61.674 62.300 -0.008 0.000 0.880 335 V CB 0.746 32.556 31.823 -0.022 0.000 0.991 335 V HN 0.623 nan 8.190 nan 0.000 0.460 336 E N 0.000 120.235 120.200 0.059 0.000 2.725 336 E HA 0.000 4.456 4.350 0.176 0.000 0.291 336 E CA 0.000 56.488 56.400 0.146 0.000 0.976 336 E CB 0.000 29.750 29.700 0.084 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440