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 3fol_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFVT AVSRPGHGKP RYMEVGYVDD TEFVRFDSDA ENPRYEPRTP DATA SEQUENCE WMEQVEPEYW EGQTQIAKGN EQSSRVDLRT ALRYYNQSAG GSHTIQRMRG DATA SEQUENCE cEVGSDGRLL RGYQQVAYDG RDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GAAERDRAYL EGAcVEWLRR YLELGNATLL RTDSPKAHVT HHSRPKDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcH VYHEGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.906 3.960 -0.089 0.000 0.244 1 G C 0.000 174.685 174.900 -0.358 0.000 0.946 1 G CA 0.000 44.972 45.100 -0.213 0.000 0.502 2 S N 1.045 116.574 115.700 -0.284 0.000 2.624 2 S HA 0.754 5.171 4.470 -0.089 0.000 0.263 2 S C -0.138 174.210 174.600 -0.419 0.000 1.287 2 S CA -0.582 57.463 58.200 -0.257 0.000 0.990 2 S CB 1.197 64.344 63.200 -0.089 0.000 0.950 2 S HN 0.706 nan 8.310 nan 0.000 0.561 3 H N -0.373 118.721 119.070 0.040 0.000 2.894 3 H HA 0.693 5.196 4.556 -0.090 0.000 0.368 3 H C -0.610 174.772 175.328 0.090 0.000 1.181 3 H CA -0.643 55.439 56.048 0.057 0.000 1.146 3 H CB 1.962 31.750 29.762 0.043 0.000 1.839 3 H HN 0.870 nan 8.280 nan 0.000 0.557 4 S N 0.985 116.841 115.700 0.260 0.000 2.569 4 S HA 0.541 4.957 4.470 -0.089 0.000 0.280 4 S C -1.208 173.539 174.600 0.246 0.000 1.111 4 S CA -0.907 57.437 58.200 0.241 0.000 0.887 4 S CB 2.286 65.635 63.200 0.248 0.000 1.095 4 S HN 0.387 nan 8.310 nan 0.000 0.476 5 L N 1.843 123.222 121.223 0.259 0.000 2.349 5 L HA 0.711 4.998 4.340 -0.089 0.000 0.278 5 L C -0.862 176.192 176.870 0.307 0.000 0.996 5 L CA -0.335 54.675 54.840 0.283 0.000 0.825 5 L CB 1.274 43.539 42.059 0.344 0.000 1.243 5 L HN 0.880 nan 8.230 nan 0.000 0.412 6 R N 4.372 125.059 120.500 0.310 0.000 2.628 6 R HA 0.510 4.796 4.340 -0.089 0.000 0.288 6 R C -1.675 174.816 176.300 0.319 0.000 0.980 6 R CA -0.732 55.624 56.100 0.425 0.000 0.891 6 R CB 1.928 32.633 30.300 0.674 0.000 1.188 6 R HN 0.482 nan 8.270 nan 0.000 0.450 7 Y N 1.447 122.059 120.300 0.520 0.000 2.360 7 Y HA 0.470 4.980 4.550 -0.067 0.000 0.337 7 Y C -0.479 175.797 175.900 0.626 0.000 1.039 7 Y CA -0.560 57.844 58.100 0.507 0.000 1.109 7 Y CB 1.319 39.967 38.460 0.313 0.000 1.201 7 Y HN 0.375 nan 8.280 nan 0.000 0.458 8 F N 2.033 122.205 119.950 0.370 0.000 2.518 8 F HA 0.659 5.130 4.527 -0.093 0.000 0.323 8 F C -0.720 175.195 175.800 0.190 0.000 1.129 8 F CA -1.371 56.804 58.000 0.291 0.000 0.920 8 F CB 1.615 40.812 39.000 0.328 0.000 1.160 8 F HN 0.070 nan 8.300 nan 0.000 0.440 9 V N 2.230 122.306 119.914 0.270 0.000 2.789 9 V HA 0.721 4.788 4.120 -0.089 0.000 0.311 9 V C -0.617 175.507 176.094 0.050 0.000 1.073 9 V CA -0.600 61.755 62.300 0.091 0.000 0.921 9 V CB 2.560 34.445 31.823 0.104 0.000 1.009 9 V HN 0.774 nan 8.190 nan 0.000 0.426 10 T N 3.112 117.613 114.554 -0.087 0.000 2.921 10 T HA 0.758 5.054 4.350 -0.089 0.000 0.297 10 T C -0.595 174.120 174.700 0.025 0.000 1.013 10 T CA -0.381 61.724 62.100 0.008 0.000 0.990 10 T CB 1.756 70.641 68.868 0.028 0.000 1.023 10 T HN 0.978 nan 8.240 nan 0.000 0.447 11 A N 2.514 125.427 122.820 0.156 0.000 2.330 11 A HA 0.787 5.053 4.320 -0.089 0.000 0.313 11 A C -0.766 176.909 177.584 0.152 0.000 1.124 11 A CA -0.697 51.480 52.037 0.234 0.000 0.774 11 A CB 0.871 20.052 19.000 0.301 0.000 1.198 11 A HN 0.711 nan 8.150 nan 0.000 0.465 12 V N 2.391 122.382 119.914 0.128 0.000 2.409 12 V HA 0.409 4.475 4.120 -0.089 0.000 0.290 12 V C 0.379 176.525 176.094 0.087 0.000 1.017 12 V CA -0.618 61.735 62.300 0.089 0.000 0.841 12 V CB 1.029 32.884 31.823 0.053 0.000 1.003 12 V HN 0.983 nan 8.190 nan 0.000 0.426 13 S N 5.148 120.906 115.700 0.096 0.000 2.498 13 S HA 0.428 4.844 4.470 -0.089 0.000 0.281 13 S C 0.106 174.736 174.600 0.050 0.000 1.265 13 S CA -0.665 57.587 58.200 0.086 0.000 1.071 13 S CB 0.568 63.843 63.200 0.125 0.000 0.894 13 S HN 0.591 nan 8.310 nan 0.000 0.491 14 R N 3.382 123.908 120.500 0.044 0.000 2.410 14 R HA 0.393 4.679 4.340 -0.089 0.000 0.288 14 R C -1.649 174.653 176.300 0.004 0.000 1.051 14 R CA -2.192 53.921 56.100 0.021 0.000 1.021 14 R CB -0.392 29.933 30.300 0.042 0.000 1.032 14 R HN 0.443 nan 8.270 nan 0.000 0.481 15 P HA -0.166 nan 4.420 nan 0.000 0.216 15 P C 1.080 178.353 177.300 -0.044 0.000 0.997 15 P CA 1.237 64.307 63.100 -0.050 0.000 0.967 15 P CB -0.045 31.603 31.700 -0.087 0.000 0.588 16 G N -0.947 107.794 108.800 -0.098 0.000 2.547 16 G HA2 -0.091 3.816 3.960 -0.089 0.000 0.214 16 G HA3 -0.091 3.816 3.960 -0.089 0.000 0.214 16 G C 0.526 175.420 174.900 -0.011 0.000 1.254 16 G CA 0.680 45.735 45.100 -0.075 0.000 0.817 16 G HN 0.626 nan 8.290 nan 0.000 0.551 17 H N -0.904 118.168 119.070 0.004 0.000 2.495 17 H HA 0.521 5.022 4.556 -0.090 0.000 0.350 17 H C 0.401 175.732 175.328 0.005 0.000 1.202 17 H CA -0.604 55.447 56.048 0.004 0.000 1.322 17 H CB 1.254 31.017 29.762 0.001 0.000 1.544 17 H HN 0.912 nan 8.280 nan 0.000 0.565 18 G N 1.115 110.065 108.800 0.249 0.000 2.662 18 G HA2 -0.053 3.853 3.960 -0.089 0.000 0.686 18 G HA3 -0.053 3.853 3.960 -0.089 0.000 0.686 18 G C -1.113 173.838 174.900 0.086 0.000 1.271 18 G CA -0.321 44.863 45.100 0.141 0.000 0.816 18 G HN 0.954 nan 8.290 nan 0.000 0.608 19 K N -0.333 120.105 120.400 0.063 0.000 2.316 19 K HA 0.820 5.086 4.320 -0.089 0.000 0.234 19 K C -2.922 173.715 176.600 0.061 0.000 1.054 19 K CA -1.924 54.395 56.287 0.053 0.000 0.879 19 K CB 0.847 33.371 32.500 0.040 0.000 1.252 19 K HN 0.301 nan 8.250 nan 0.000 0.471 20 P HA 0.088 nan 4.420 nan 0.000 0.265 20 P C -0.397 176.965 177.300 0.103 0.000 1.193 20 P CA 0.035 63.186 63.100 0.084 0.000 0.765 20 P CB 0.474 32.226 31.700 0.087 0.000 0.823 21 R N 2.684 123.249 120.500 0.108 0.000 2.560 21 R HA 0.386 4.672 4.340 -0.089 0.000 0.270 21 R C -1.268 175.163 176.300 0.218 0.000 1.074 21 R CA -0.338 55.837 56.100 0.124 0.000 1.140 21 R CB 0.367 30.711 30.300 0.074 0.000 1.073 21 R HN 0.455 nan 8.270 nan 0.000 0.527 22 Y N 2.602 122.944 120.300 0.069 0.000 2.470 22 Y HA 0.427 4.926 4.550 -0.086 0.000 0.341 22 Y C -1.481 174.495 175.900 0.127 0.000 1.021 22 Y CA -0.998 57.166 58.100 0.106 0.000 1.025 22 Y CB 1.882 40.423 38.460 0.134 0.000 1.266 22 Y HN 0.673 nan 8.280 nan 0.000 0.448 23 M N 4.807 124.125 119.600 -0.470 0.000 2.324 23 M HA 0.430 4.857 4.480 -0.089 0.000 0.288 23 M C -2.054 173.981 176.300 -0.442 0.000 1.097 23 M CA -0.309 54.815 55.300 -0.293 0.000 0.928 23 M CB 2.036 34.552 32.600 -0.140 0.000 1.648 23 M HN 0.687 nan 8.290 nan 0.000 0.460 24 E N 3.238 123.302 120.200 -0.226 0.000 2.244 24 E HA 0.701 4.998 4.350 -0.089 0.000 0.260 24 E C -2.003 174.589 176.600 -0.013 0.000 0.884 24 E CA -0.605 55.735 56.400 -0.100 0.000 0.777 24 E CB 1.543 31.192 29.700 -0.085 0.000 1.197 24 E HN 0.565 nan 8.360 nan 0.000 0.416 25 V N 3.273 123.239 119.914 0.086 0.000 2.531 25 V HA 0.756 4.822 4.120 -0.089 0.000 0.301 25 V C 0.348 176.398 176.094 -0.074 0.000 1.034 25 V CA -0.608 61.652 62.300 -0.066 0.000 0.865 25 V CB 1.799 33.527 31.823 -0.158 0.000 0.995 25 V HN 0.719 nan 8.190 nan 0.000 0.424 26 G N 2.926 111.532 108.800 -0.324 0.000 2.448 26 G HA2 0.704 4.610 3.960 -0.089 0.000 0.324 26 G HA3 0.704 4.610 3.960 -0.089 0.000 0.324 26 G C -1.826 172.835 174.900 -0.398 0.000 1.203 26 G CA -0.441 44.342 45.100 -0.528 0.000 0.954 26 G HN 0.499 nan 8.290 nan 0.000 0.480 27 Y N 0.614 121.007 120.300 0.155 0.000 2.346 27 Y HA 0.406 4.903 4.550 -0.089 0.000 0.332 27 Y C -0.032 176.005 175.900 0.228 0.000 0.985 27 Y CA -0.869 57.390 58.100 0.265 0.000 1.112 27 Y CB 2.543 41.046 38.460 0.071 0.000 1.170 27 Y HN 0.347 nan 8.280 nan 0.000 0.447 28 V N 3.497 123.571 119.914 0.267 0.000 2.432 28 V HA 0.145 4.211 4.120 -0.089 0.000 0.275 28 V C -0.330 175.905 176.094 0.236 0.000 1.043 28 V CA -0.857 61.520 62.300 0.127 0.000 0.925 28 V CB 0.929 32.701 31.823 -0.085 0.000 0.985 28 V HN 0.875 nan 8.190 nan 0.000 0.466 29 D N 3.826 124.365 120.400 0.232 0.000 2.702 29 D HA -0.208 4.378 4.640 -0.089 0.000 0.233 29 D C 0.506 176.931 176.300 0.209 0.000 1.164 29 D CA 1.411 55.545 54.000 0.224 0.000 0.638 29 D CB -0.952 40.000 40.800 0.253 0.000 1.041 29 D HN 0.944 nan 8.370 nan 0.000 0.422 30 D N -3.352 117.177 120.400 0.215 0.000 3.028 30 D HA -0.162 4.425 4.640 -0.089 0.000 0.207 30 D C -0.127 176.352 176.300 0.298 0.000 1.100 30 D CA 1.579 55.650 54.000 0.119 0.000 0.995 30 D CB -1.725 39.088 40.800 0.023 0.000 1.108 30 D HN 0.398 nan 8.370 nan 0.000 0.421 31 T N 0.941 115.749 114.554 0.422 0.000 2.749 31 T HA 0.284 4.581 4.350 -0.089 0.000 0.287 31 T C 0.235 175.228 174.700 0.487 0.000 0.970 31 T CA -0.544 61.833 62.100 0.461 0.000 0.980 31 T CB 1.971 71.104 68.868 0.441 0.000 0.924 31 T HN 0.124 nan 8.240 nan 0.000 0.456 32 E N 2.547 122.962 120.200 0.358 0.000 2.414 32 E HA 0.097 4.393 4.350 -0.089 0.000 0.263 32 E C -0.050 176.588 176.600 0.064 0.000 1.000 32 E CA 0.001 56.366 56.400 -0.060 0.000 0.914 32 E CB 0.284 29.872 29.700 -0.187 0.000 0.948 32 E HN 0.699 nan 8.360 nan 0.000 0.444 33 F N 3.173 122.974 119.950 -0.248 0.000 2.912 33 F HA 0.230 4.704 4.527 -0.089 0.000 0.357 33 F C -0.802 174.869 175.800 -0.214 0.000 1.003 33 F CA -0.304 57.512 58.000 -0.307 0.000 1.132 33 F CB 0.272 39.044 39.000 -0.381 0.000 1.055 33 F HN 0.138 nan 8.300 nan 0.000 0.572 34 V N 0.054 119.411 119.914 -0.928 0.000 2.808 34 V HA 0.726 4.792 4.120 -0.089 0.000 0.308 34 V C -0.933 175.043 176.094 -0.198 0.000 1.099 34 V CA -1.002 61.032 62.300 -0.444 0.000 0.920 34 V CB 1.847 33.449 31.823 -0.368 0.000 1.014 34 V HN 0.497 nan 8.190 nan 0.000 0.425 35 R N 3.397 123.846 120.500 -0.085 0.000 2.744 35 R HA 0.781 5.067 4.340 -0.089 0.000 0.279 35 R C -2.286 173.836 176.300 -0.297 0.000 0.977 35 R CA -0.675 55.317 56.100 -0.180 0.000 0.906 35 R CB 2.414 32.595 30.300 -0.198 0.000 1.197 35 R HN 0.881 nan 8.270 nan 0.000 0.463 36 F N 2.819 122.410 119.950 -0.598 0.000 2.556 36 F HA 0.425 4.921 4.527 -0.052 0.000 0.314 36 F C -1.500 174.106 175.800 -0.323 0.000 1.106 36 F CA -0.560 57.076 58.000 -0.606 0.000 0.911 36 F CB 1.994 40.380 39.000 -1.022 0.000 1.190 36 F HN 0.508 nan 8.300 nan 0.000 0.448 37 D N 3.609 123.454 120.400 -0.926 0.000 2.736 37 D HA 0.170 4.757 4.640 -0.089 0.000 0.243 37 D C 0.025 176.006 176.300 -0.532 0.000 1.304 37 D CA -0.167 53.536 54.000 -0.495 0.000 0.934 37 D CB 2.286 42.890 40.800 -0.327 0.000 1.382 37 D HN 0.518 nan 8.370 nan 0.000 0.571 38 S N 2.117 117.696 115.700 -0.202 0.000 2.400 38 S HA -0.116 4.300 4.470 -0.089 0.000 0.232 38 S C 0.201 174.742 174.600 -0.097 0.000 1.025 38 S CA 0.767 58.931 58.200 -0.060 0.000 0.993 38 S CB -0.027 63.265 63.200 0.154 0.000 0.808 38 S HN 0.488 nan 8.310 nan 0.000 0.478 39 D N 0.467 120.806 120.400 -0.102 0.000 2.422 39 D HA 0.537 5.123 4.640 -0.089 0.000 0.227 39 D C 0.352 176.582 176.300 -0.117 0.000 1.190 39 D CA 0.224 54.176 54.000 -0.081 0.000 0.905 39 D CB 1.174 41.940 40.800 -0.056 0.000 1.034 39 D HN 0.263 nan 8.370 nan 0.000 0.507 40 A N 1.900 124.653 122.820 -0.112 0.000 2.249 40 A HA 0.158 4.424 4.320 -0.089 0.000 0.157 40 A C 1.144 178.676 177.584 -0.087 0.000 1.879 40 A CA 0.332 52.297 52.037 -0.120 0.000 1.424 40 A CB 0.078 18.969 19.000 -0.182 0.000 1.616 40 A HN 0.326 nan 8.150 nan 0.000 0.377 41 E N -1.004 119.155 120.200 -0.069 0.000 4.979 41 E HA -0.203 4.093 4.350 -0.089 0.000 0.189 41 E C -0.105 176.469 176.600 -0.044 0.000 1.006 41 E CA 1.712 58.085 56.400 -0.046 0.000 2.188 41 E CB -1.124 28.550 29.700 -0.043 0.000 1.757 41 E HN 0.524 nan 8.360 nan 0.000 0.479 42 N N 0.794 119.454 118.700 -0.066 0.000 2.538 42 N HA 0.232 4.918 4.740 -0.089 0.000 0.291 42 N C -2.762 172.695 175.510 -0.089 0.000 1.323 42 N CA -0.792 52.222 53.050 -0.061 0.000 0.934 42 N CB 0.762 39.209 38.487 -0.066 0.000 1.255 42 N HN 0.176 nan 8.380 nan 0.000 0.509 43 P HA 0.148 nan 4.420 nan 0.000 0.264 43 P C -0.071 177.194 177.300 -0.059 0.000 1.229 43 P CA 0.330 63.299 63.100 -0.219 0.000 0.780 43 P CB 0.436 32.065 31.700 -0.118 0.000 0.808 44 R N 2.531 122.937 120.500 -0.156 0.000 2.643 44 R HA 0.419 4.705 4.340 -0.089 0.000 0.269 44 R C -1.110 175.292 176.300 0.169 0.000 1.037 44 R CA -0.747 55.439 56.100 0.143 0.000 0.894 44 R CB 0.920 31.239 30.300 0.032 0.000 1.238 44 R HN 0.200 nan 8.270 nan 0.000 0.459 45 Y N 1.402 121.912 120.300 0.350 0.000 2.357 45 Y HA 0.249 4.738 4.550 -0.102 0.000 0.340 45 Y C 0.147 176.018 175.900 -0.048 0.000 1.260 45 Y CA 1.035 59.307 58.100 0.287 0.000 1.425 45 Y CB 0.923 39.631 38.460 0.412 0.000 1.326 45 Y HN 0.429 nan 8.280 nan 0.000 0.580 46 E N 2.865 123.078 120.200 0.022 0.000 2.392 46 E HA 0.270 4.566 4.350 -0.089 0.000 0.279 46 E C -2.853 173.519 176.600 -0.381 0.000 0.964 46 E CA -2.228 53.910 56.400 -0.437 0.000 0.777 46 E CB 2.186 31.709 29.700 -0.295 0.000 1.249 46 E HN 0.246 nan 8.360 nan 0.000 0.449 47 P HA 0.183 nan 4.420 nan 0.000 0.275 47 P C -0.047 177.133 177.300 -0.200 0.000 1.228 47 P CA -0.287 62.696 63.100 -0.194 0.000 0.786 47 P CB 0.989 32.609 31.700 -0.134 0.000 0.927 48 R N -0.270 120.109 120.500 -0.202 0.000 2.521 48 R HA 0.193 4.479 4.340 -0.089 0.000 0.289 48 R C 0.755 176.931 176.300 -0.206 0.000 0.936 48 R CA 0.388 56.371 56.100 -0.194 0.000 1.089 48 R CB -0.093 30.089 30.300 -0.197 0.000 1.348 48 R HN 0.623 nan 8.270 nan 0.000 0.536 49 T N -3.025 111.330 114.554 -0.333 0.000 2.901 49 T HA 0.452 4.748 4.350 -0.089 0.000 0.293 49 T C -2.360 172.105 174.700 -0.392 0.000 1.084 49 T CA -1.876 59.984 62.100 -0.399 0.000 1.008 49 T CB 3.043 71.499 68.868 -0.686 0.000 1.170 49 T HN -0.320 nan 8.240 nan 0.000 0.509 50 P HA -0.020 nan 4.420 nan 0.000 0.218 50 P C 1.473 178.771 177.300 -0.004 0.000 1.148 50 P CA 1.060 64.122 63.100 -0.064 0.000 0.822 50 P CB -0.096 31.629 31.700 0.041 0.000 0.784 51 W N -2.693 118.650 121.300 0.072 0.000 2.678 51 W HA 0.124 4.730 4.660 -0.091 0.000 0.256 51 W C 0.966 177.552 176.519 0.112 0.000 1.280 51 W CA 0.357 57.749 57.345 0.077 0.000 1.345 51 W CB -1.380 28.115 29.460 0.058 0.000 1.118 51 W HN -0.088 nan 8.180 nan 0.000 0.629 52 M N 1.422 120.923 119.600 -0.164 0.000 2.506 52 M HA -0.011 4.416 4.480 -0.089 0.000 0.260 52 M C 1.330 177.747 176.300 0.196 0.000 1.104 52 M CA 0.999 56.315 55.300 0.025 0.000 1.112 52 M CB -0.813 31.761 32.600 -0.044 0.000 1.401 52 M HN 0.077 nan 8.290 nan 0.000 0.473 53 E N 0.294 120.567 120.200 0.122 0.000 2.409 53 E HA -0.150 4.146 4.350 -0.089 0.000 0.198 53 E C 1.234 177.948 176.600 0.190 0.000 1.024 53 E CA 0.577 57.072 56.400 0.159 0.000 0.861 53 E CB 0.015 29.751 29.700 0.059 0.000 0.788 53 E HN 0.594 nan 8.360 nan 0.000 0.521 54 Q N 0.083 119.990 119.800 0.178 0.000 2.322 54 Q HA 0.090 4.376 4.340 -0.089 0.000 0.203 54 Q C -0.242 175.842 176.000 0.140 0.000 0.923 54 Q CA 0.061 55.956 55.803 0.154 0.000 0.949 54 Q CB 0.746 29.577 28.738 0.154 0.000 1.039 54 Q HN 0.036 nan 8.270 nan 0.000 0.496 55 V N 2.881 122.884 119.914 0.149 0.000 2.370 55 V HA 0.026 4.092 4.120 -0.089 0.000 0.279 55 V C -0.242 175.891 176.094 0.066 0.000 1.029 55 V CA -0.745 61.574 62.300 0.032 0.000 0.870 55 V CB 1.144 32.813 31.823 -0.258 0.000 0.984 55 V HN 0.402 nan 8.190 nan 0.000 0.451 56 E N 7.227 127.467 120.200 0.067 0.000 3.695 56 E HA -0.212 4.084 4.350 -0.089 0.000 0.267 56 E C -1.816 174.843 176.600 0.098 0.000 0.810 56 E CA -0.300 56.154 56.400 0.090 0.000 0.975 56 E CB -0.257 29.502 29.700 0.098 0.000 0.880 56 E HN 0.432 nan 8.360 nan 0.000 0.570 57 P HA -0.291 nan 4.420 nan 0.000 0.222 57 P C 0.630 178.074 177.300 0.239 0.000 1.154 57 P CA 1.970 65.229 63.100 0.266 0.000 0.874 57 P CB 0.103 31.914 31.700 0.184 0.000 0.787 58 E N -2.506 117.773 120.200 0.132 0.000 2.478 58 E HA -0.100 4.196 4.350 -0.089 0.000 0.194 58 E C 1.783 178.394 176.600 0.018 0.000 1.045 58 E CA 0.105 56.560 56.400 0.092 0.000 0.868 58 E CB -1.473 28.269 29.700 0.070 0.000 0.885 58 E HN 0.325 nan 8.360 nan 0.000 0.505 59 Y N 0.725 120.905 120.300 -0.200 0.000 2.081 59 Y HA -0.294 4.216 4.550 -0.066 0.000 0.280 59 Y C 1.318 176.990 175.900 -0.381 0.000 1.163 59 Y CA 2.037 59.897 58.100 -0.401 0.000 1.135 59 Y CB -0.308 37.724 38.460 -0.712 0.000 0.970 59 Y HN 0.081 nan 8.280 nan 0.000 0.498 60 W N 0.238 121.649 121.300 0.186 0.000 2.379 60 W HA -0.115 4.486 4.660 -0.098 0.000 0.307 60 W C 2.471 178.994 176.519 0.007 0.000 1.200 60 W CA 0.964 58.373 57.345 0.108 0.000 1.297 60 W CB -0.704 28.861 29.460 0.174 0.000 1.140 60 W HN 0.073 nan 8.180 nan 0.000 0.507 61 E N 0.784 121.120 120.200 0.226 0.000 2.065 61 E HA -0.188 4.108 4.350 -0.089 0.000 0.201 61 E C 2.374 178.986 176.600 0.019 0.000 1.016 61 E CA 2.338 58.810 56.400 0.121 0.000 0.818 61 E CB -1.066 28.687 29.700 0.089 0.000 0.749 61 E HN 0.127 nan 8.360 nan 0.000 0.453 62 G N 0.117 108.867 108.800 -0.084 0.000 2.480 62 G HA2 -0.308 3.599 3.960 -0.089 0.000 0.216 62 G HA3 -0.308 3.599 3.960 -0.089 0.000 0.216 62 G C 1.553 176.312 174.900 -0.235 0.000 1.200 62 G CA 0.945 45.939 45.100 -0.175 0.000 0.782 62 G HN 0.228 nan 8.290 nan 0.000 0.554 63 Q N -0.021 119.550 119.800 -0.381 0.000 2.084 63 Q HA -0.086 4.200 4.340 -0.089 0.000 0.202 63 Q C 2.810 178.744 176.000 -0.109 0.000 0.978 63 Q CA 1.609 57.132 55.803 -0.467 0.000 0.844 63 Q CB -1.063 27.171 28.738 -0.841 0.000 0.898 63 Q HN 0.416 nan 8.270 nan 0.000 0.426 64 T N 1.049 115.671 114.554 0.114 0.000 2.833 64 T HA -0.174 4.123 4.350 -0.089 0.000 0.269 64 T C 1.761 176.483 174.700 0.038 0.000 1.054 64 T CA 1.425 63.667 62.100 0.236 0.000 1.135 64 T CB 0.021 69.055 68.868 0.278 0.000 0.869 64 T HN 0.147 nan 8.240 nan 0.000 0.466 65 Q N 0.817 120.609 119.800 -0.013 0.000 2.016 65 Q HA 0.063 4.349 4.340 -0.089 0.000 0.200 65 Q C 2.166 178.107 176.000 -0.099 0.000 0.978 65 Q CA 1.455 57.231 55.803 -0.046 0.000 0.833 65 Q CB -0.587 28.119 28.738 -0.054 0.000 0.895 65 Q HN 0.551 nan 8.270 nan 0.000 0.427 66 I N 0.060 120.553 120.570 -0.128 0.000 2.264 66 I HA -0.326 3.790 4.170 -0.089 0.000 0.248 66 I C 2.118 178.132 176.117 -0.171 0.000 1.111 66 I CA 1.059 62.267 61.300 -0.154 0.000 1.382 66 I CB -0.558 37.326 38.000 -0.193 0.000 1.060 66 I HN 0.208 nan 8.210 nan 0.000 0.418 67 A N 1.134 123.833 122.820 -0.202 0.000 1.877 67 A HA -0.231 4.036 4.320 -0.089 0.000 0.216 67 A C 2.326 179.632 177.584 -0.464 0.000 1.186 67 A CA 1.726 53.510 52.037 -0.422 0.000 0.620 67 A CB -0.453 17.900 19.000 -1.078 0.000 0.822 67 A HN 0.348 nan 8.150 nan 0.000 0.443 68 K N -0.631 119.566 120.400 -0.338 0.000 2.057 68 K HA -0.085 4.182 4.320 -0.089 0.000 0.207 68 K C 2.165 178.653 176.600 -0.188 0.000 1.049 68 K CA 1.023 57.199 56.287 -0.186 0.000 0.931 68 K CB -0.538 31.922 32.500 -0.065 0.000 0.714 68 K HN 0.457 nan 8.250 nan 0.000 0.440 69 G N 2.275 110.974 108.800 -0.168 0.000 2.587 69 G HA2 -0.327 3.579 3.960 -0.089 0.000 0.217 69 G HA3 -0.327 3.579 3.960 -0.089 0.000 0.217 69 G C 1.298 176.074 174.900 -0.207 0.000 1.240 69 G CA 1.232 46.239 45.100 -0.154 0.000 0.794 69 G HN 0.209 nan 8.290 nan 0.000 0.580 70 N N 0.689 119.248 118.700 -0.235 0.000 2.094 70 N HA -0.117 4.569 4.740 -0.089 0.000 0.191 70 N C 2.023 177.165 175.510 -0.613 0.000 1.023 70 N CA 1.375 54.255 53.050 -0.283 0.000 0.857 70 N CB -0.533 37.880 38.487 -0.123 0.000 1.013 70 N HN 0.716 nan 8.380 nan 0.000 0.426 71 E N 0.841 120.519 120.200 -0.871 0.000 2.035 71 E HA -0.311 3.986 4.350 -0.089 0.000 0.204 71 E C 1.760 178.076 176.600 -0.473 0.000 1.025 71 E CA 1.540 57.336 56.400 -1.007 0.000 0.835 71 E CB -0.077 29.354 29.700 -0.449 0.000 0.764 71 E HN 0.107 nan 8.360 nan 0.000 0.457 72 Q N 0.457 120.091 119.800 -0.278 0.000 2.112 72 Q HA -0.137 4.149 4.340 -0.089 0.000 0.206 72 Q C 2.291 178.203 176.000 -0.147 0.000 0.987 72 Q CA 2.240 57.945 55.803 -0.163 0.000 0.858 72 Q CB -0.359 28.306 28.738 -0.121 0.000 0.905 72 Q HN 0.231 nan 8.270 nan 0.000 0.420 73 S N -0.631 114.971 115.700 -0.165 0.000 2.399 73 S HA -0.107 4.310 4.470 -0.089 0.000 0.231 73 S C 2.003 176.547 174.600 -0.094 0.000 1.022 73 S CA 0.975 59.109 58.200 -0.110 0.000 0.983 73 S CB -0.235 62.907 63.200 -0.096 0.000 0.803 73 S HN 0.307 nan 8.310 nan 0.000 0.480 74 S N 1.216 116.829 115.700 -0.145 0.000 2.355 74 S HA -0.100 4.317 4.470 -0.089 0.000 0.222 74 S C 1.938 176.521 174.600 -0.028 0.000 1.031 74 S CA 1.223 59.388 58.200 -0.058 0.000 0.993 74 S CB -0.232 62.927 63.200 -0.069 0.000 0.859 74 S HN 0.541 nan 8.310 nan 0.000 0.453 75 R N 1.090 121.557 120.500 -0.054 0.000 2.096 75 R HA -0.114 4.172 4.340 -0.089 0.000 0.240 75 R C 1.939 178.219 176.300 -0.033 0.000 1.139 75 R CA 1.826 57.912 56.100 -0.023 0.000 0.952 75 R CB -0.605 29.678 30.300 -0.029 0.000 0.854 75 R HN 0.262 nan 8.270 nan 0.000 0.436 76 V N 1.520 121.403 119.914 -0.051 0.000 2.358 76 V HA -0.220 3.847 4.120 -0.089 0.000 0.246 76 V C 1.774 177.819 176.094 -0.082 0.000 1.047 76 V CA 2.101 64.364 62.300 -0.061 0.000 1.035 76 V CB -0.586 31.202 31.823 -0.058 0.000 0.658 76 V HN 0.395 nan 8.190 nan 0.000 0.452 77 D N 0.213 120.573 120.400 -0.067 0.000 2.123 77 D HA -0.151 4.435 4.640 -0.089 0.000 0.196 77 D C 2.094 178.317 176.300 -0.129 0.000 0.992 77 D CA 1.072 55.016 54.000 -0.094 0.000 0.833 77 D CB -0.211 40.566 40.800 -0.038 0.000 0.954 77 D HN 0.204 nan 8.370 nan 0.000 0.455 78 L N 0.847 122.037 121.223 -0.054 0.000 2.046 78 L HA -0.098 4.189 4.340 -0.089 0.000 0.208 78 L C 2.401 179.221 176.870 -0.085 0.000 1.077 78 L CA 1.384 56.213 54.840 -0.018 0.000 0.747 78 L CB -0.873 41.220 42.059 0.057 0.000 0.896 78 L HN 0.001 nan 8.230 nan 0.000 0.432 79 R N -1.336 119.110 120.500 -0.090 0.000 2.092 79 R HA -0.117 4.169 4.340 -0.089 0.000 0.231 79 R C 2.075 178.256 176.300 -0.198 0.000 1.119 79 R CA 1.663 57.699 56.100 -0.107 0.000 0.970 79 R CB -0.165 30.087 30.300 -0.079 0.000 0.864 79 R HN 0.378 nan 8.270 nan 0.000 0.440 80 T N 0.732 115.118 114.554 -0.280 0.000 2.708 80 T HA -0.148 4.148 4.350 -0.089 0.000 0.266 80 T C 1.893 176.175 174.700 -0.696 0.000 1.037 80 T CA 1.403 63.196 62.100 -0.512 0.000 1.146 80 T CB -0.296 68.248 68.868 -0.540 0.000 0.865 80 T HN 0.358 nan 8.240 nan 0.000 0.435 81 A N 1.622 124.116 122.820 -0.542 0.000 1.873 81 A HA -0.099 4.167 4.320 -0.089 0.000 0.218 81 A C 2.244 179.645 177.584 -0.305 0.000 1.193 81 A CA 1.438 53.136 52.037 -0.565 0.000 0.629 81 A CB -1.042 17.446 19.000 -0.854 0.000 0.826 81 A HN 0.358 nan 8.150 nan 0.000 0.447 82 L N -0.333 120.755 121.223 -0.225 0.000 2.043 82 L HA -0.175 4.111 4.340 -0.089 0.000 0.212 82 L C 2.514 179.351 176.870 -0.055 0.000 1.075 82 L CA 2.416 57.191 54.840 -0.109 0.000 0.752 82 L CB -0.768 41.233 42.059 -0.096 0.000 0.891 82 L HN 0.536 nan 8.230 nan 0.000 0.432 83 R N -2.573 117.846 120.500 -0.135 0.000 2.093 83 R HA -0.152 4.134 4.340 -0.089 0.000 0.224 83 R C 2.303 178.600 176.300 -0.005 0.000 1.101 83 R CA 0.817 56.866 56.100 -0.085 0.000 0.979 83 R CB -0.218 29.996 30.300 -0.143 0.000 0.877 83 R HN 0.246 nan 8.270 nan 0.000 0.441 84 Y N -0.347 119.868 120.300 -0.141 0.000 2.128 84 Y HA -0.225 4.271 4.550 -0.090 0.000 0.284 84 Y C 1.561 177.289 175.900 -0.286 0.000 1.154 84 Y CA 1.047 58.991 58.100 -0.260 0.000 1.149 84 Y CB -0.782 37.426 38.460 -0.419 0.000 0.976 84 Y HN 0.123 nan 8.280 nan 0.000 0.505 85 Y N -0.408 119.954 120.300 0.104 0.000 2.490 85 Y HA 0.089 4.584 4.550 -0.091 0.000 0.281 85 Y C 0.972 176.907 175.900 0.057 0.000 1.174 85 Y CA -0.001 58.150 58.100 0.084 0.000 1.295 85 Y CB -0.682 37.845 38.460 0.112 0.000 1.062 85 Y HN 0.115 nan 8.280 nan 0.000 0.522 86 N N 1.337 120.122 118.700 0.142 0.000 2.716 86 N HA -0.245 4.442 4.740 -0.089 0.000 0.250 86 N C -0.749 174.822 175.510 0.102 0.000 1.033 86 N CA 0.445 53.551 53.050 0.095 0.000 0.727 86 N CB -0.647 37.885 38.487 0.076 0.000 0.950 86 N HN 0.460 nan 8.380 nan 0.000 0.541 87 Q N -0.060 119.805 119.800 0.109 0.000 2.327 87 Q HA 0.298 4.584 4.340 -0.089 0.000 0.254 87 Q C 0.206 176.260 176.000 0.088 0.000 0.952 87 Q CA -0.318 55.547 55.803 0.103 0.000 0.884 87 Q CB 0.948 29.732 28.738 0.076 0.000 1.224 87 Q HN 0.257 nan 8.270 nan 0.000 0.422 88 S N 0.932 116.690 115.700 0.097 0.000 2.553 88 S HA -0.101 4.316 4.470 -0.089 0.000 0.293 88 S C 0.903 175.564 174.600 0.100 0.000 1.296 88 S CA 0.276 58.526 58.200 0.083 0.000 1.046 88 S CB 0.528 63.773 63.200 0.075 0.000 0.810 88 S HN 0.786 nan 8.310 nan 0.000 0.505 89 A N 3.082 125.944 122.820 0.070 0.000 2.072 89 A HA 0.216 4.482 4.320 -0.089 0.000 0.216 89 A C 1.925 179.554 177.584 0.075 0.000 1.156 89 A CA 0.981 53.057 52.037 0.066 0.000 0.701 89 A CB -0.426 18.598 19.000 0.040 0.000 0.816 89 A HN 0.867 nan 8.150 nan 0.000 0.458 90 G N -0.642 108.196 108.800 0.063 0.000 3.042 90 G HA2 0.406 4.313 3.960 -0.089 0.000 0.212 90 G HA3 0.406 4.313 3.960 -0.089 0.000 0.212 90 G C 0.699 175.613 174.900 0.022 0.000 1.166 90 G CA 0.597 45.719 45.100 0.037 0.000 0.767 90 G HN 0.674 nan 8.290 nan 0.000 0.546 91 G N -0.353 108.473 108.800 0.043 0.000 2.535 91 G HA2 0.424 4.330 3.960 -0.089 0.000 0.303 91 G HA3 0.424 4.330 3.960 -0.089 0.000 0.303 91 G C -0.420 174.390 174.900 -0.150 0.000 1.237 91 G CA -0.219 44.827 45.100 -0.089 0.000 0.986 91 G HN 0.177 nan 8.290 nan 0.000 0.494 92 S N -0.629 114.904 115.700 -0.279 0.000 2.457 92 S HA 0.539 4.955 4.470 -0.089 0.000 0.289 92 S C -0.489 173.858 174.600 -0.420 0.000 1.163 92 S CA -0.741 57.327 58.200 -0.219 0.000 1.078 92 S CB 0.017 63.134 63.200 -0.138 0.000 0.987 92 S HN 0.549 nan 8.310 nan 0.000 0.482 93 H N 1.887 120.943 119.070 -0.023 0.000 2.869 93 H HA 0.562 5.064 4.556 -0.090 0.000 0.342 93 H C -0.633 174.671 175.328 -0.039 0.000 1.250 93 H CA -0.670 55.336 56.048 -0.069 0.000 1.217 93 H CB 1.927 31.679 29.762 -0.017 0.000 1.917 93 H HN 0.496 nan 8.280 nan 0.000 0.586 94 T N 2.143 116.729 114.554 0.053 0.000 2.952 94 T HA 0.411 4.708 4.350 -0.089 0.000 0.305 94 T C -0.692 174.071 174.700 0.106 0.000 1.064 94 T CA -0.599 61.528 62.100 0.045 0.000 1.008 94 T CB 0.880 69.733 68.868 -0.026 0.000 1.078 94 T HN 0.240 nan 8.240 nan 0.000 0.459 95 I N 3.386 124.052 120.570 0.159 0.000 2.509 95 I HA 0.498 4.614 4.170 -0.089 0.000 0.293 95 I C -0.183 176.021 176.117 0.146 0.000 1.020 95 I CA -0.808 60.599 61.300 0.179 0.000 1.088 95 I CB 2.077 40.174 38.000 0.162 0.000 1.267 95 I HN 0.633 nan 8.210 nan 0.000 0.430 96 Q N 4.943 124.825 119.800 0.137 0.000 2.423 96 Q HA 0.688 4.974 4.340 -0.089 0.000 0.278 96 Q C -1.099 174.987 176.000 0.144 0.000 1.097 96 Q CA -0.915 54.967 55.803 0.131 0.000 0.809 96 Q CB 3.624 32.427 28.738 0.109 0.000 1.391 96 Q HN 0.503 nan 8.270 nan 0.000 0.428 97 R N 1.024 121.608 120.500 0.141 0.000 2.725 97 R HA 0.677 4.963 4.340 -0.089 0.000 0.277 97 R C -1.131 175.226 176.300 0.095 0.000 0.987 97 R CA -0.699 55.492 56.100 0.152 0.000 0.901 97 R CB 2.030 32.439 30.300 0.183 0.000 1.207 97 R HN 0.488 nan 8.270 nan 0.000 0.463 98 M N 2.453 122.107 119.600 0.090 0.000 2.327 98 M HA 0.524 4.950 4.480 -0.089 0.000 0.298 98 M C -0.673 175.718 176.300 0.151 0.000 1.065 98 M CA -0.703 54.616 55.300 0.031 0.000 0.916 98 M CB 2.743 35.246 32.600 -0.162 0.000 1.630 98 M HN 0.614 nan 8.290 nan 0.000 0.442 99 R N 1.398 121.960 120.500 0.103 0.000 2.739 99 R HA 0.991 5.278 4.340 -0.089 0.000 0.271 99 R C -1.038 175.172 176.300 -0.151 0.000 1.010 99 R CA -0.733 55.272 56.100 -0.159 0.000 0.897 99 R CB 2.276 32.578 30.300 0.004 0.000 1.236 99 R HN 0.850 nan 8.270 nan 0.000 0.466 100 G N 0.058 108.545 108.800 -0.521 0.000 2.321 100 G HA2 0.425 4.331 3.960 -0.089 0.000 0.296 100 G HA3 0.425 4.331 3.960 -0.089 0.000 0.296 100 G C -1.688 173.100 174.900 -0.186 0.000 1.287 100 G CA -0.388 44.626 45.100 -0.143 0.000 0.846 100 G HN 0.805 nan 8.290 nan 0.000 0.508 101 c N -0.379 118.280 118.600 0.098 0.000 2.783 101 c HA 0.780 5.296 4.570 -0.089 0.000 0.312 101 c C -0.505 173.715 174.090 0.215 0.000 1.182 101 c CA -1.014 55.401 56.329 0.143 0.000 1.432 101 c CB 1.194 43.757 42.510 0.089 0.000 1.933 101 c HN 0.802 nan 8.230 nan 0.000 0.473 102 E N 1.055 121.381 120.200 0.209 0.000 2.171 102 E HA 0.628 4.924 4.350 -0.089 0.000 0.271 102 E C -0.714 175.953 176.600 0.112 0.000 0.916 102 E CA -0.587 55.911 56.400 0.164 0.000 0.774 102 E CB 2.125 31.914 29.700 0.148 0.000 1.128 102 E HN 0.630 nan 8.360 nan 0.000 0.403 103 V N -0.007 119.967 119.914 0.101 0.000 2.735 103 V HA 0.832 4.898 4.120 -0.089 0.000 0.310 103 V C 0.335 176.463 176.094 0.057 0.000 1.061 103 V CA -0.537 61.806 62.300 0.072 0.000 0.913 103 V CB 1.574 33.438 31.823 0.069 0.000 1.005 103 V HN 0.719 nan 8.190 nan 0.000 0.428 104 G N 2.442 111.260 108.800 0.031 0.000 2.683 104 G HA2 0.331 4.237 3.960 -0.089 0.000 0.260 104 G HA3 0.331 4.237 3.960 -0.089 0.000 0.260 104 G C 1.065 175.985 174.900 0.033 0.000 1.238 104 G CA 0.156 45.261 45.100 0.009 0.000 0.934 104 G HN 1.821 nan 8.290 nan 0.000 0.534 105 S N -1.055 114.655 115.700 0.018 0.000 2.489 105 S HA -0.114 4.302 4.470 -0.089 0.000 0.228 105 S C 1.591 176.211 174.600 0.034 0.000 0.995 105 S CA 1.455 59.686 58.200 0.051 0.000 0.934 105 S CB -0.127 63.093 63.200 0.034 0.000 0.771 105 S HN 0.667 nan 8.310 nan 0.000 0.522 106 D N 0.672 121.081 120.400 0.016 0.000 2.347 106 D HA 0.148 4.734 4.640 -0.089 0.000 0.215 106 D C 1.500 177.802 176.300 0.004 0.000 0.976 106 D CA 0.920 54.923 54.000 0.006 0.000 0.884 106 D CB -0.753 40.047 40.800 -0.000 0.000 0.915 106 D HN 0.678 nan 8.370 nan 0.000 0.526 107 G N 0.279 109.087 108.800 0.014 0.000 2.179 107 G HA2 -0.280 3.626 3.960 -0.089 0.000 0.220 107 G HA3 -0.280 3.626 3.960 -0.089 0.000 0.220 107 G C 0.251 175.153 174.900 0.004 0.000 0.990 107 G CA 0.017 45.122 45.100 0.008 0.000 0.646 107 G HN 0.614 nan 8.290 nan 0.000 0.517 108 R N -0.032 120.471 120.500 0.007 0.000 2.500 108 R HA 0.690 4.977 4.340 -0.089 0.000 0.275 108 R C 0.514 176.823 176.300 0.014 0.000 1.051 108 R CA -0.782 55.321 56.100 0.004 0.000 1.088 108 R CB 0.536 30.836 30.300 0.001 0.000 1.063 108 R HN 0.275 nan 8.270 nan 0.000 0.511 109 L N 4.169 125.400 121.223 0.013 0.000 2.453 109 L HA 0.071 4.358 4.340 -0.089 0.000 0.272 109 L C 0.055 176.943 176.870 0.030 0.000 1.182 109 L CA 0.653 55.508 54.840 0.026 0.000 0.858 109 L CB 0.665 42.736 42.059 0.020 0.000 1.120 109 L HN 0.787 nan 8.230 nan 0.000 0.474 110 L N 3.364 124.614 121.223 0.046 0.000 2.347 110 L HA 0.363 4.649 4.340 -0.089 0.000 0.196 110 L C 0.725 177.628 176.870 0.056 0.000 1.072 110 L CA -0.027 54.838 54.840 0.041 0.000 0.817 110 L CB 0.075 42.157 42.059 0.039 0.000 1.029 110 L HN 0.594 nan 8.230 nan 0.000 0.478 111 R N -0.274 120.282 120.500 0.094 0.000 2.584 111 R HA 0.538 4.824 4.340 -0.089 0.000 0.276 111 R C -1.185 175.240 176.300 0.208 0.000 1.046 111 R CA -0.372 55.807 56.100 0.131 0.000 0.906 111 R CB 2.061 32.437 30.300 0.126 0.000 1.215 111 R HN 0.084 nan 8.270 nan 0.000 0.449 112 G N 2.345 111.258 108.800 0.188 0.000 2.481 112 G HA2 0.661 4.567 3.960 -0.089 0.000 0.315 112 G HA3 0.661 4.567 3.960 -0.089 0.000 0.315 112 G C -1.799 173.253 174.900 0.254 0.000 1.231 112 G CA -0.508 44.692 45.100 0.168 0.000 0.968 112 G HN 0.597 nan 8.290 nan 0.000 0.482 113 Y N -1.644 118.718 120.300 0.102 0.000 2.662 113 Y HA 0.764 5.264 4.550 -0.084 0.000 0.334 113 Y C -1.293 174.694 175.900 0.146 0.000 1.185 113 Y CA -1.345 56.812 58.100 0.094 0.000 1.074 113 Y CB 1.538 40.048 38.460 0.084 0.000 1.330 113 Y HN 0.602 nan 8.280 nan 0.000 0.458 114 Q N 2.383 122.383 119.800 0.334 0.000 2.429 114 Q HA 0.339 4.625 4.340 -0.089 0.000 0.247 114 Q C -2.139 174.121 176.000 0.434 0.000 0.915 114 Q CA -0.383 55.610 55.803 0.318 0.000 0.971 114 Q CB 2.462 31.357 28.738 0.261 0.000 1.468 114 Q HN 1.006 nan 8.270 nan 0.000 0.439 115 Q N 1.173 121.204 119.800 0.384 0.000 2.421 115 Q HA 0.791 5.077 4.340 -0.089 0.000 0.280 115 Q C -1.072 175.115 176.000 0.311 0.000 1.085 115 Q CA -0.893 55.120 55.803 0.350 0.000 0.807 115 Q CB 3.060 31.953 28.738 0.257 0.000 1.405 115 Q HN 0.333 nan 8.270 nan 0.000 0.419 116 V N 0.429 120.539 119.914 0.327 0.000 2.823 116 V HA 0.917 4.984 4.120 -0.089 0.000 0.312 116 V C -1.016 175.250 176.094 0.287 0.000 1.072 116 V CA -0.720 61.759 62.300 0.298 0.000 0.937 116 V CB 1.842 33.880 31.823 0.358 0.000 1.013 116 V HN 0.881 nan 8.190 nan 0.000 0.430 117 A N 2.915 125.866 122.820 0.219 0.000 2.435 117 A HA 0.840 5.106 4.320 -0.089 0.000 0.304 117 A C -1.915 175.787 177.584 0.195 0.000 1.064 117 A CA -0.523 51.643 52.037 0.215 0.000 0.727 117 A CB 1.565 20.652 19.000 0.145 0.000 1.284 117 A HN 0.857 nan 8.150 nan 0.000 0.415 118 Y N 1.133 121.459 120.300 0.043 0.000 2.377 118 Y HA 0.447 4.943 4.550 -0.090 0.000 0.339 118 Y C -0.113 175.781 175.900 -0.011 0.000 1.011 118 Y CA -0.775 57.303 58.100 -0.037 0.000 1.093 118 Y CB 1.201 39.595 38.460 -0.110 0.000 1.201 118 Y HN 0.888 nan 8.280 nan 0.000 0.455 119 D N 4.442 124.474 120.400 -0.615 0.000 2.692 119 D HA -0.185 4.401 4.640 -0.089 0.000 0.233 119 D C 1.207 177.392 176.300 -0.190 0.000 1.172 119 D CA 2.014 55.736 54.000 -0.463 0.000 0.636 119 D CB -1.093 39.313 40.800 -0.658 0.000 1.028 119 D HN 1.196 nan 8.370 nan 0.000 0.419 120 G N -0.625 108.125 108.800 -0.084 0.000 2.184 120 G HA2 -0.390 3.517 3.960 -0.089 0.000 0.264 120 G HA3 -0.390 3.517 3.960 -0.089 0.000 0.264 120 G C 0.309 175.218 174.900 0.016 0.000 0.975 120 G CA 0.743 45.831 45.100 -0.019 0.000 0.642 120 G HN 0.665 nan 8.290 nan 0.000 0.536 121 R N 0.133 120.655 120.500 0.036 0.000 2.803 121 R HA 0.578 4.864 4.340 -0.089 0.000 0.276 121 R C -1.060 175.328 176.300 0.147 0.000 0.978 121 R CA -1.161 54.984 56.100 0.075 0.000 0.939 121 R CB 1.173 31.512 30.300 0.066 0.000 1.179 121 R HN 0.010 nan 8.270 nan 0.000 0.472 122 D N 1.299 121.782 120.400 0.139 0.000 2.531 122 D HA -0.097 4.490 4.640 -0.089 0.000 0.239 122 D C -0.291 176.163 176.300 0.257 0.000 1.144 122 D CA 0.753 54.858 54.000 0.174 0.000 0.869 122 D CB 0.470 41.342 40.800 0.119 0.000 1.160 122 D HN 0.510 nan 8.370 nan 0.000 0.484 123 Y N 3.017 123.394 120.300 0.130 0.000 2.453 123 Y HA 0.380 4.876 4.550 -0.090 0.000 0.273 123 Y C 0.365 176.306 175.900 0.067 0.000 1.130 123 Y CA 0.184 58.356 58.100 0.120 0.000 1.271 123 Y CB 0.592 39.136 38.460 0.140 0.000 1.253 123 Y HN 0.405 nan 8.280 nan 0.000 0.512 124 I N 0.359 121.042 120.570 0.187 0.000 2.913 124 I HA 0.644 4.761 4.170 -0.089 0.000 0.302 124 I C -1.842 174.465 176.117 0.317 0.000 1.246 124 I CA -1.096 60.261 61.300 0.094 0.000 1.010 124 I CB 2.168 40.078 38.000 -0.150 0.000 1.259 124 I HN 0.149 nan 8.210 nan 0.000 0.434 125 A N 5.989 129.047 122.820 0.398 0.000 2.459 125 A HA 0.597 4.863 4.320 -0.089 0.000 0.296 125 A C -1.605 176.248 177.584 0.448 0.000 1.039 125 A CA -0.479 51.807 52.037 0.415 0.000 0.698 125 A CB 1.516 20.656 19.000 0.234 0.000 1.261 125 A HN 0.614 nan 8.150 nan 0.000 0.405 126 L N 2.274 123.684 121.223 0.312 0.000 2.455 126 L HA 0.277 4.563 4.340 -0.089 0.000 0.272 126 L C 0.063 176.875 176.870 -0.096 0.000 1.174 126 L CA 0.123 54.804 54.840 -0.264 0.000 0.869 126 L CB 0.027 41.815 42.059 -0.452 0.000 1.130 126 L HN 0.707 nan 8.230 nan 0.000 0.474 127 N N 3.154 121.757 118.700 -0.161 0.000 2.399 127 N HA 0.012 4.698 4.740 -0.089 0.000 0.250 127 N C 0.682 176.160 175.510 -0.053 0.000 1.272 127 N CA -0.147 52.864 53.050 -0.065 0.000 0.928 127 N CB 0.404 38.854 38.487 -0.063 0.000 1.158 127 N HN 0.677 nan 8.380 nan 0.000 0.463 128 E N -0.010 120.182 120.200 -0.014 0.000 2.333 128 E HA -0.194 4.102 4.350 -0.089 0.000 0.198 128 E C 0.464 177.054 176.600 -0.016 0.000 1.007 128 E CA 0.798 57.200 56.400 0.003 0.000 0.845 128 E CB 0.147 29.852 29.700 0.009 0.000 0.766 128 E HN 0.548 nan 8.360 nan 0.000 0.507 129 D N -0.113 120.263 120.400 -0.038 0.000 2.347 129 D HA -0.163 4.423 4.640 -0.089 0.000 0.215 129 D C 0.869 177.131 176.300 -0.062 0.000 0.976 129 D CA 0.228 54.203 54.000 -0.042 0.000 0.884 129 D CB 0.085 40.861 40.800 -0.041 0.000 0.915 129 D HN 0.112 nan 8.370 nan 0.000 0.526 130 L N -0.807 120.356 121.223 -0.101 0.000 4.351 130 L HA -0.250 4.037 4.340 -0.089 0.000 0.410 130 L C 0.979 177.756 176.870 -0.155 0.000 1.150 130 L CA 1.525 56.291 54.840 -0.124 0.000 0.961 130 L CB -2.097 39.928 42.059 -0.056 0.000 2.130 130 L HN 0.556 nan 8.230 nan 0.000 0.787 131 K N -2.988 117.303 120.400 -0.181 0.000 2.608 131 K HA 0.351 4.618 4.320 -0.089 0.000 0.214 131 K C 0.230 176.727 176.600 -0.171 0.000 1.469 131 K CA 0.450 56.647 56.287 -0.151 0.000 1.012 131 K CB 0.814 33.278 32.500 -0.061 0.000 1.211 131 K HN 0.267 nan 8.250 nan 0.000 0.627 132 T N -1.282 113.133 114.554 -0.232 0.000 2.893 132 T HA 0.595 4.891 4.350 -0.089 0.000 0.291 132 T C -1.144 173.393 174.700 -0.272 0.000 1.028 132 T CA -0.669 61.341 62.100 -0.151 0.000 0.995 132 T CB 1.127 69.978 68.868 -0.029 0.000 1.051 132 T HN 0.237 nan 8.240 nan 0.000 0.470 133 W N 0.523 121.873 121.300 0.082 0.000 2.578 133 W HA 0.582 5.185 4.660 -0.094 0.000 0.346 133 W C -0.070 176.470 176.519 0.035 0.000 1.075 133 W CA -0.687 56.711 57.345 0.087 0.000 1.233 133 W CB 1.770 31.297 29.460 0.110 0.000 1.358 133 W HN 0.551 nan 8.180 nan 0.000 0.574 134 T N 2.513 117.238 114.554 0.285 0.000 2.809 134 T HA 0.549 4.845 4.350 -0.089 0.000 0.296 134 T C -0.164 174.587 174.700 0.086 0.000 1.015 134 T CA -0.499 61.687 62.100 0.142 0.000 0.954 134 T CB 0.498 69.427 68.868 0.102 0.000 0.950 134 T HN 0.496 nan 8.240 nan 0.000 0.450 135 A N 2.415 125.229 122.820 -0.009 0.000 2.409 135 A HA 0.659 4.926 4.320 -0.089 0.000 0.262 135 A C 1.460 178.982 177.584 -0.103 0.000 1.113 135 A CA -0.356 51.594 52.037 -0.144 0.000 0.790 135 A CB 0.182 19.057 19.000 -0.208 0.000 1.046 135 A HN 0.976 nan 8.150 nan 0.000 0.496 136 A N 2.237 124.988 122.820 -0.115 0.000 2.067 136 A HA 0.316 4.582 4.320 -0.089 0.000 0.217 136 A C 0.639 178.206 177.584 -0.028 0.000 1.156 136 A CA 1.550 53.569 52.037 -0.030 0.000 0.683 136 A CB -0.356 18.664 19.000 0.034 0.000 0.808 136 A HN 0.982 nan 8.150 nan 0.000 0.455 137 D N -4.628 115.720 120.400 -0.087 0.000 2.779 137 D HA 0.145 4.732 4.640 -0.089 0.000 0.331 137 D C 0.401 176.624 176.300 -0.128 0.000 1.331 137 D CA -0.476 53.496 54.000 -0.046 0.000 0.866 137 D CB -0.128 40.715 40.800 0.072 0.000 1.409 137 D HN -0.113 nan 8.370 nan 0.000 0.486 138 M N -0.020 119.519 119.600 -0.103 0.000 2.296 138 M HA 0.059 4.486 4.480 -0.089 0.000 0.265 138 M C 1.678 177.805 176.300 -0.290 0.000 1.064 138 M CA 1.880 57.081 55.300 -0.166 0.000 1.109 138 M CB -0.154 32.377 32.600 -0.115 0.000 1.396 138 M HN 0.592 nan 8.290 nan 0.000 0.430 139 A N 0.081 122.690 122.820 -0.353 0.000 1.873 139 A HA -0.009 4.257 4.320 -0.089 0.000 0.215 139 A C 2.236 179.458 177.584 -0.604 0.000 1.186 139 A CA 1.591 53.291 52.037 -0.561 0.000 0.616 139 A CB -1.103 17.410 19.000 -0.811 0.000 0.823 139 A HN 0.572 nan 8.150 nan 0.000 0.442 140 A N -0.846 121.595 122.820 -0.632 0.000 2.076 140 A HA -0.022 4.244 4.320 -0.089 0.000 0.220 140 A C 1.896 179.110 177.584 -0.616 0.000 1.160 140 A CA 1.532 52.984 52.037 -0.976 0.000 0.653 140 A CB -0.478 17.781 19.000 -1.235 0.000 0.801 140 A HN 0.387 nan 8.150 nan 0.000 0.455 141 L N -0.188 120.770 121.223 -0.441 0.000 2.191 141 L HA -0.102 4.184 4.340 -0.089 0.000 0.212 141 L C 2.267 178.940 176.870 -0.330 0.000 1.103 141 L CA 1.259 55.908 54.840 -0.317 0.000 0.769 141 L CB -0.561 41.356 42.059 -0.236 0.000 0.908 141 L HN 0.444 nan 8.230 nan 0.000 0.438 142 I N -1.562 118.732 120.570 -0.460 0.000 2.252 142 I HA -0.272 3.844 4.170 -0.089 0.000 0.245 142 I C 2.127 178.032 176.117 -0.353 0.000 1.102 142 I CA 1.374 62.410 61.300 -0.441 0.000 1.385 142 I CB -0.676 36.859 38.000 -0.776 0.000 1.064 142 I HN 0.213 nan 8.210 nan 0.000 0.414 143 T N 0.567 114.828 114.554 -0.488 0.000 2.812 143 T HA -0.173 4.123 4.350 -0.089 0.000 0.264 143 T C 1.933 176.177 174.700 -0.760 0.000 1.042 143 T CA 1.169 62.900 62.100 -0.614 0.000 1.140 143 T CB -0.133 68.303 68.868 -0.720 0.000 0.870 143 T HN 0.291 nan 8.240 nan 0.000 0.445 144 K N 0.412 120.463 120.400 -0.582 0.000 2.032 144 K HA -0.248 4.019 4.320 -0.089 0.000 0.209 144 K C 2.276 178.792 176.600 -0.140 0.000 1.048 144 K CA 1.907 57.965 56.287 -0.383 0.000 0.927 144 K CB -0.260 32.123 32.500 -0.195 0.000 0.712 144 K HN 0.463 nan 8.250 nan 0.000 0.441 145 H N 0.403 119.372 119.070 -0.170 0.000 2.353 145 H HA -0.087 4.416 4.556 -0.088 0.000 0.300 145 H C 1.868 177.180 175.328 -0.027 0.000 1.090 145 H CA 2.177 58.182 56.048 -0.072 0.000 1.327 145 H CB 0.137 29.849 29.762 -0.083 0.000 1.383 145 H HN 0.070 nan 8.280 nan 0.000 0.508 146 K N -0.128 120.222 120.400 -0.082 0.000 2.001 146 K HA -0.172 4.094 4.320 -0.089 0.000 0.214 146 K C 1.929 178.597 176.600 0.114 0.000 1.050 146 K CA 1.865 58.142 56.287 -0.017 0.000 0.934 146 K CB -0.572 31.968 32.500 0.067 0.000 0.718 146 K HN 0.393 nan 8.250 nan 0.000 0.443 147 W N 1.618 122.793 121.300 -0.209 0.000 2.374 147 W HA -0.082 4.532 4.660 -0.076 0.000 0.288 147 W C 1.755 178.239 176.519 -0.059 0.000 1.218 147 W CA 0.823 58.041 57.345 -0.212 0.000 1.245 147 W CB -0.708 28.408 29.460 -0.572 0.000 1.126 147 W HN 0.315 nan 8.180 nan 0.000 0.545 148 E N -0.365 119.933 120.200 0.164 0.000 2.072 148 E HA -0.227 4.070 4.350 -0.089 0.000 0.191 148 E C 2.012 178.636 176.600 0.040 0.000 0.985 148 E CA 1.124 57.613 56.400 0.148 0.000 0.801 148 E CB -0.394 29.369 29.700 0.105 0.000 0.750 148 E HN 0.349 nan 8.360 nan 0.000 0.452 149 Q N -0.183 119.565 119.800 -0.086 0.000 2.230 149 Q HA -0.039 4.247 4.340 -0.089 0.000 0.202 149 Q C 1.646 177.631 176.000 -0.025 0.000 0.963 149 Q CA 1.000 56.736 55.803 -0.111 0.000 0.866 149 Q CB 0.117 28.713 28.738 -0.237 0.000 0.931 149 Q HN 0.177 nan 8.270 nan 0.000 0.452 150 A N -0.639 122.191 122.820 0.016 0.000 2.275 150 A HA 0.297 4.564 4.320 -0.089 0.000 0.212 150 A C 1.252 178.845 177.584 0.015 0.000 1.201 150 A CA 0.596 52.640 52.037 0.012 0.000 0.843 150 A CB -0.225 18.779 19.000 0.006 0.000 0.873 150 A HN 0.434 nan 8.150 nan 0.000 0.492 151 G N -0.973 107.859 108.800 0.053 0.000 2.283 151 G HA2 -0.143 3.763 3.960 -0.089 0.000 0.280 151 G HA3 -0.143 3.763 3.960 -0.089 0.000 0.280 151 G C 1.080 176.019 174.900 0.064 0.000 1.029 151 G CA 0.864 46.004 45.100 0.067 0.000 0.840 151 G HN 1.355 nan 8.290 nan 0.000 0.505 152 A N -0.189 122.671 122.820 0.066 0.000 1.908 152 A HA 0.223 4.490 4.320 -0.089 0.000 0.218 152 A C 2.879 180.581 177.584 0.196 0.000 1.181 152 A CA 2.610 54.650 52.037 0.005 0.000 0.627 152 A CB -0.834 17.995 19.000 -0.285 0.000 0.818 152 A HN 1.884 nan 8.150 nan 0.000 0.445 153 A N -0.306 122.739 122.820 0.376 0.000 1.908 153 A HA -0.219 4.047 4.320 -0.089 0.000 0.218 153 A C 1.910 179.537 177.584 0.072 0.000 1.181 153 A CA 1.929 54.096 52.037 0.217 0.000 0.627 153 A CB -0.578 18.479 19.000 0.094 0.000 0.818 153 A HN 0.626 nan 8.150 nan 0.000 0.445 154 E N -0.688 119.554 120.200 0.069 0.000 2.110 154 E HA -0.162 4.134 4.350 -0.089 0.000 0.193 154 E C 2.348 178.972 176.600 0.039 0.000 0.988 154 E CA 1.119 57.542 56.400 0.038 0.000 0.804 154 E CB -0.123 29.597 29.700 0.033 0.000 0.745 154 E HN 0.536 nan 8.360 nan 0.000 0.458 155 R N 0.663 121.184 120.500 0.036 0.000 2.073 155 R HA -0.139 4.147 4.340 -0.089 0.000 0.234 155 R C 1.855 178.190 176.300 0.059 0.000 1.134 155 R CA 1.498 57.615 56.100 0.028 0.000 0.952 155 R CB -0.193 30.096 30.300 -0.018 0.000 0.850 155 R HN 0.209 nan 8.270 nan 0.000 0.433 156 D N 0.105 120.540 120.400 0.059 0.000 2.097 156 D HA -0.185 4.401 4.640 -0.089 0.000 0.195 156 D C 1.881 178.257 176.300 0.126 0.000 0.989 156 D CA 0.990 55.050 54.000 0.101 0.000 0.827 156 D CB -0.234 40.623 40.800 0.095 0.000 0.966 156 D HN 0.184 nan 8.370 nan 0.000 0.456 157 R N 0.858 121.393 120.500 0.058 0.000 2.127 157 R HA -0.126 4.160 4.340 -0.089 0.000 0.238 157 R C 2.017 178.350 176.300 0.055 0.000 1.134 157 R CA 1.467 57.589 56.100 0.037 0.000 0.975 157 R CB -0.073 30.229 30.300 0.002 0.000 0.865 157 R HN 0.089 nan 8.270 nan 0.000 0.447 158 A N -0.061 122.803 122.820 0.073 0.000 1.929 158 A HA -0.173 4.094 4.320 -0.089 0.000 0.216 158 A C 1.930 179.570 177.584 0.093 0.000 1.176 158 A CA 1.062 53.139 52.037 0.066 0.000 0.628 158 A CB -0.660 18.378 19.000 0.063 0.000 0.816 158 A HN 0.642 nan 8.150 nan 0.000 0.444 159 Y N 0.505 120.815 120.300 0.016 0.000 2.184 159 Y HA -0.051 4.452 4.550 -0.078 0.000 0.290 159 Y C 1.841 177.771 175.900 0.049 0.000 1.129 159 Y CA 1.586 59.705 58.100 0.032 0.000 1.144 159 Y CB -0.332 38.138 38.460 0.016 0.000 0.995 159 Y HN 0.165 nan 8.280 nan 0.000 0.513 160 L N 0.350 121.562 121.223 -0.017 0.000 2.042 160 L HA -0.233 4.053 4.340 -0.089 0.000 0.210 160 L C 2.054 178.858 176.870 -0.109 0.000 1.076 160 L CA 2.050 56.831 54.840 -0.098 0.000 0.749 160 L CB -0.507 41.581 42.059 0.049 0.000 0.893 160 L HN 0.313 nan 8.230 nan 0.000 0.432 161 E N -0.825 119.341 120.200 -0.056 0.000 2.442 161 E HA 0.015 4.311 4.350 -0.089 0.000 0.195 161 E C 1.643 178.207 176.600 -0.060 0.000 1.030 161 E CA 0.400 56.774 56.400 -0.042 0.000 0.869 161 E CB 0.262 29.952 29.700 -0.017 0.000 0.857 161 E HN 0.521 nan 8.360 nan 0.000 0.505 162 G N 0.747 109.495 108.800 -0.086 0.000 2.601 162 G HA2 0.191 4.097 3.960 -0.089 0.000 0.214 162 G HA3 0.191 4.097 3.960 -0.089 0.000 0.214 162 G C 1.428 176.276 174.900 -0.087 0.000 2.067 162 G CA 0.338 45.398 45.100 -0.065 0.000 0.774 162 G HN 0.208 nan 8.290 nan 0.000 0.729 163 A N -0.274 122.504 122.820 -0.071 0.000 1.948 163 A HA -0.168 4.098 4.320 -0.089 0.000 0.220 163 A C 2.563 180.165 177.584 0.030 0.000 1.177 163 A CA 2.387 54.464 52.037 0.067 0.000 0.636 163 A CB -1.274 17.837 19.000 0.185 0.000 0.815 163 A HN 0.712 nan 8.150 nan 0.000 0.449 164 c N -1.156 117.218 118.600 -0.376 0.000 2.453 164 c HA -0.008 4.508 4.570 -0.089 0.000 0.277 164 c C 2.634 176.723 174.090 -0.001 0.000 1.262 164 c CA 1.173 57.388 56.329 -0.189 0.000 1.718 164 c CB -1.456 40.833 42.510 -0.368 0.000 2.031 164 c HN 0.411 nan 8.230 nan 0.000 0.480 165 V N 1.631 121.508 119.914 -0.061 0.000 2.219 165 V HA -0.283 3.783 4.120 -0.089 0.000 0.248 165 V C 2.601 178.658 176.094 -0.062 0.000 1.053 165 V CA 2.670 64.949 62.300 -0.035 0.000 1.009 165 V CB -1.191 30.602 31.823 -0.049 0.000 0.636 165 V HN 0.746 nan 8.190 nan 0.000 0.445 166 E N -1.013 119.119 120.200 -0.114 0.000 2.086 166 E HA -0.314 3.982 4.350 -0.089 0.000 0.200 166 E C 2.017 178.403 176.600 -0.357 0.000 1.012 166 E CA 2.504 58.753 56.400 -0.251 0.000 0.812 166 E CB -0.327 29.181 29.700 -0.320 0.000 0.743 166 E HN 0.716 nan 8.360 nan 0.000 0.453 167 W N 0.280 121.461 121.300 -0.198 0.000 2.443 167 W HA -0.025 4.589 4.660 -0.077 0.000 0.296 167 W C 2.274 178.472 176.519 -0.535 0.000 1.202 167 W CA 0.280 57.374 57.345 -0.418 0.000 1.312 167 W CB -0.500 28.811 29.460 -0.249 0.000 1.120 167 W HN 0.201 nan 8.180 nan 0.000 0.536 168 L N 1.748 123.019 121.223 0.080 0.000 1.965 168 L HA -0.289 3.997 4.340 -0.089 0.000 0.226 168 L C 2.592 179.440 176.870 -0.037 0.000 1.083 168 L CA 2.580 57.492 54.840 0.120 0.000 0.790 168 L CB -1.397 40.735 42.059 0.122 0.000 0.898 168 L HN 0.117 nan 8.230 nan 0.000 0.439 169 R N -0.673 119.774 120.500 -0.089 0.000 2.133 169 R HA -0.275 4.011 4.340 -0.089 0.000 0.247 169 R C 2.403 178.596 176.300 -0.179 0.000 1.151 169 R CA 2.078 58.100 56.100 -0.130 0.000 0.971 169 R CB -0.380 29.843 30.300 -0.129 0.000 0.866 169 R HN 0.536 nan 8.270 nan 0.000 0.447 170 R N -0.679 119.663 120.500 -0.263 0.000 2.153 170 R HA -0.073 4.214 4.340 -0.089 0.000 0.218 170 R C 1.454 177.668 176.300 -0.142 0.000 1.072 170 R CA 1.384 57.314 56.100 -0.282 0.000 0.990 170 R CB -0.461 29.547 30.300 -0.488 0.000 0.889 170 R HN 0.309 nan 8.270 nan 0.000 0.452 171 Y N 0.515 120.837 120.300 0.036 0.000 2.263 171 Y HA 0.053 4.546 4.550 -0.095 0.000 0.292 171 Y C 1.941 177.658 175.900 -0.307 0.000 1.130 171 Y CA 0.691 58.781 58.100 -0.017 0.000 1.179 171 Y CB -0.536 37.892 38.460 -0.054 0.000 0.998 171 Y HN -0.040 nan 8.280 nan 0.000 0.532 172 L N 0.207 121.334 121.223 -0.160 0.000 1.989 172 L HA -0.258 4.028 4.340 -0.089 0.000 0.211 172 L C 2.638 179.324 176.870 -0.306 0.000 1.071 172 L CA 2.127 56.777 54.840 -0.317 0.000 0.749 172 L CB -0.646 41.226 42.059 -0.311 0.000 0.890 172 L HN 0.276 nan 8.230 nan 0.000 0.431 173 E N 0.642 120.720 120.200 -0.203 0.000 2.097 173 E HA -0.259 4.037 4.350 -0.089 0.000 0.196 173 E C 2.252 178.759 176.600 -0.154 0.000 1.000 173 E CA 1.465 57.770 56.400 -0.159 0.000 0.804 173 E CB -0.122 29.507 29.700 -0.118 0.000 0.740 173 E HN 0.503 nan 8.360 nan 0.000 0.454 174 L N 0.114 121.264 121.223 -0.122 0.000 1.961 174 L HA -0.094 4.193 4.340 -0.089 0.000 0.210 174 L C 2.280 179.032 176.870 -0.196 0.000 1.072 174 L CA 1.481 56.310 54.840 -0.018 0.000 0.749 174 L CB -0.596 41.619 42.059 0.259 0.000 0.889 174 L HN 0.278 nan 8.230 nan 0.000 0.432 175 G N -0.860 107.432 108.800 -0.848 0.000 3.678 175 G HA2 -0.076 3.830 3.960 -0.089 0.000 0.287 175 G HA3 -0.076 3.830 3.960 -0.089 0.000 0.287 175 G C 0.876 175.257 174.900 -0.865 0.000 1.280 175 G CA -0.058 44.122 45.100 -1.534 0.000 1.118 175 G HN 0.331 nan 8.290 nan 0.000 0.563 176 N N 1.454 119.869 118.700 -0.474 0.000 2.166 176 N HA -0.116 4.570 4.740 -0.089 0.000 0.186 176 N C 1.928 177.316 175.510 -0.204 0.000 1.019 176 N CA 1.478 54.348 53.050 -0.301 0.000 0.856 176 N CB -0.150 38.217 38.487 -0.200 0.000 0.993 176 N HN 0.157 nan 8.380 nan 0.000 0.426 177 A N -1.600 121.120 122.820 -0.167 0.000 2.346 177 A HA 0.261 4.527 4.320 -0.089 0.000 0.242 177 A C 1.040 178.581 177.584 -0.073 0.000 1.323 177 A CA 0.562 52.548 52.037 -0.086 0.000 0.940 177 A CB -0.386 18.586 19.000 -0.046 0.000 0.943 177 A HN 0.414 nan 8.150 nan 0.000 0.501 178 T N -1.627 112.857 114.554 -0.117 0.000 3.417 178 T HA 0.099 4.396 4.350 -0.089 0.000 0.279 178 T C 1.302 175.978 174.700 -0.040 0.000 0.918 178 T CA 0.154 62.214 62.100 -0.068 0.000 1.005 178 T CB -0.249 68.609 68.868 -0.017 0.000 1.212 178 T HN 0.256 nan 8.240 nan 0.000 0.510 179 L N 1.437 122.616 121.223 -0.074 0.000 2.376 179 L HA 0.255 4.541 4.340 -0.089 0.000 0.219 179 L C 1.770 178.729 176.870 0.149 0.000 1.133 179 L CA 0.943 55.822 54.840 0.064 0.000 0.816 179 L CB -0.412 41.604 42.059 -0.072 0.000 0.933 179 L HN 0.188 nan 8.230 nan 0.000 0.449 180 L N -0.449 120.814 121.223 0.067 0.000 2.554 180 L HA 0.116 4.403 4.340 -0.089 0.000 0.225 180 L C 1.431 178.386 176.870 0.142 0.000 1.104 180 L CA -0.277 54.628 54.840 0.107 0.000 0.866 180 L CB -0.162 41.916 42.059 0.031 0.000 1.047 180 L HN 0.300 nan 8.230 nan 0.000 0.468 181 R N -0.337 120.246 120.500 0.138 0.000 2.944 181 R HA 0.193 4.479 4.340 -0.089 0.000 0.279 181 R C -0.177 176.290 176.300 0.279 0.000 1.048 181 R CA 0.153 56.343 56.100 0.149 0.000 1.196 181 R CB 0.070 30.413 30.300 0.073 0.000 1.134 181 R HN -0.203 nan 8.270 nan 0.000 0.525 182 T N 0.645 115.352 114.554 0.255 0.000 3.566 182 T HA 0.171 4.467 4.350 -0.089 0.000 0.330 182 T C -1.900 172.974 174.700 0.290 0.000 0.877 182 T CA -0.806 61.476 62.100 0.303 0.000 1.030 182 T CB 0.531 69.510 68.868 0.185 0.000 1.033 182 T HN 0.649 nan 8.240 nan 0.000 0.463 183 D N 2.660 123.288 120.400 0.381 0.000 2.198 183 D HA 0.448 5.034 4.640 -0.089 0.000 0.245 183 D C 0.324 176.833 176.300 0.349 0.000 1.079 183 D CA -0.185 53.998 54.000 0.305 0.000 0.854 183 D CB 1.664 42.629 40.800 0.275 0.000 1.148 183 D HN 0.528 nan 8.370 nan 0.000 0.456 184 S N 1.453 117.308 115.700 0.258 0.000 2.585 184 S HA 0.672 5.088 4.470 -0.089 0.000 0.277 184 S C -2.624 172.074 174.600 0.162 0.000 1.241 184 S CA -1.360 56.983 58.200 0.239 0.000 1.041 184 S CB 1.465 64.774 63.200 0.183 0.000 0.987 184 S HN 0.108 nan 8.310 nan 0.000 0.512 185 P HA 0.264 nan 4.420 nan 0.000 0.280 185 P C -1.037 176.326 177.300 0.105 0.000 1.244 185 P CA -0.569 62.595 63.100 0.107 0.000 0.784 185 P CB 0.434 32.042 31.700 -0.153 0.000 0.913 186 K N 1.766 122.260 120.400 0.157 0.000 2.253 186 K HA 0.714 4.980 4.320 -0.089 0.000 0.277 186 K C -0.463 176.245 176.600 0.179 0.000 1.053 186 K CA -0.746 55.625 56.287 0.141 0.000 0.892 186 K CB 1.314 33.895 32.500 0.134 0.000 1.102 186 K HN 0.407 nan 8.250 nan 0.000 0.469 187 A N 4.185 127.086 122.820 0.134 0.000 2.325 187 A HA 0.635 4.901 4.320 -0.089 0.000 0.333 187 A C -0.536 177.169 177.584 0.201 0.000 1.155 187 A CA -0.644 51.466 52.037 0.122 0.000 0.814 187 A CB 0.607 19.619 19.000 0.021 0.000 1.206 187 A HN 1.031 nan 8.150 nan 0.000 0.482 188 H N -1.096 118.083 119.070 0.181 0.000 2.990 188 H HA 0.729 5.232 4.556 -0.090 0.000 0.343 188 H C -2.031 173.485 175.328 0.314 0.000 1.270 188 H CA -0.987 55.168 56.048 0.179 0.000 1.118 188 H CB 0.981 30.809 29.762 0.109 0.000 1.861 188 H HN 0.428 nan 8.280 nan 0.000 0.544 189 V N 1.749 121.926 119.914 0.438 0.000 2.495 189 V HA 0.398 4.464 4.120 -0.089 0.000 0.298 189 V C 0.319 176.759 176.094 0.577 0.000 1.031 189 V CA -0.380 62.219 62.300 0.498 0.000 0.871 189 V CB 1.608 33.761 31.823 0.550 0.000 0.988 189 V HN 1.048 nan 8.190 nan 0.000 0.432 190 T N 0.523 115.327 114.554 0.417 0.000 2.950 190 T HA 0.611 4.907 4.350 -0.089 0.000 0.288 190 T C -0.775 173.691 174.700 -0.391 0.000 1.035 190 T CA -0.662 61.528 62.100 0.150 0.000 1.028 190 T CB 2.016 71.039 68.868 0.258 0.000 1.109 190 T HN 0.663 nan 8.240 nan 0.000 0.514 191 H N 0.427 118.946 119.070 -0.919 0.000 2.600 191 H HA 0.420 4.923 4.556 -0.089 0.000 0.357 191 H C -1.212 173.495 175.328 -1.036 0.000 1.106 191 H CA -0.584 54.804 56.048 -1.101 0.000 1.193 191 H CB 1.365 30.227 29.762 -1.500 0.000 1.594 191 H HN 0.759 nan 8.280 nan 0.000 0.526 192 H N 2.396 121.441 119.070 -0.041 0.000 2.934 192 H HA 0.139 4.642 4.556 -0.089 0.000 0.340 192 H C 0.158 175.492 175.328 0.009 0.000 1.008 192 H CA -0.594 55.453 56.048 -0.002 0.000 1.317 192 H CB 1.619 31.328 29.762 -0.088 0.000 1.670 192 H HN 0.679 nan 8.280 nan 0.000 0.516 193 S N 3.738 119.519 115.700 0.136 0.000 2.563 193 S HA 0.245 4.661 4.470 -0.089 0.000 0.269 193 S C 0.403 175.019 174.600 0.026 0.000 1.364 193 S CA -0.303 57.936 58.200 0.066 0.000 1.010 193 S CB 1.250 64.474 63.200 0.039 0.000 0.877 193 S HN 0.592 nan 8.310 nan 0.000 0.549 194 R N 0.507 121.006 120.500 -0.000 0.000 2.643 194 R HA 0.399 4.685 4.340 -0.089 0.000 0.269 194 R C -3.180 173.108 176.300 -0.019 0.000 1.037 194 R CA -1.930 54.158 56.100 -0.021 0.000 0.894 194 R CB 1.628 31.900 30.300 -0.048 0.000 1.238 194 R HN 0.461 nan 8.270 nan 0.000 0.459 195 P HA -0.059 nan 4.420 nan 0.000 0.266 195 P C -0.380 176.908 177.300 -0.019 0.000 1.180 195 P CA 0.682 63.772 63.100 -0.017 0.000 0.765 195 P CB 0.376 32.065 31.700 -0.017 0.000 0.806 196 K N 0.321 120.712 120.400 -0.015 0.000 3.548 196 K HA -0.194 4.072 4.320 -0.089 0.000 0.296 196 K C -0.248 176.342 176.600 -0.016 0.000 1.324 196 K CA 0.974 57.252 56.287 -0.015 0.000 0.976 196 K CB -1.417 31.073 32.500 -0.018 0.000 1.294 196 K HN 0.555 nan 8.250 nan 0.000 0.464 197 D N -0.247 120.143 120.400 -0.016 0.000 2.865 197 D HA -0.098 4.488 4.640 -0.089 0.000 0.231 197 D C -0.751 175.530 176.300 -0.032 0.000 1.069 197 D CA 1.024 55.014 54.000 -0.016 0.000 0.761 197 D CB -0.274 40.520 40.800 -0.010 0.000 1.081 197 D HN 0.154 nan 8.370 nan 0.000 0.440 198 K N -0.337 120.037 120.400 -0.044 0.000 2.340 198 K HA 0.796 5.062 4.320 -0.089 0.000 0.244 198 K C -0.198 176.345 176.600 -0.096 0.000 0.973 198 K CA -0.868 55.372 56.287 -0.077 0.000 0.828 198 K CB 2.832 35.287 32.500 -0.076 0.000 1.226 198 K HN -0.065 nan 8.250 nan 0.000 0.437 199 V N 1.544 121.356 119.914 -0.169 0.000 2.612 199 V HA 0.211 4.278 4.120 -0.089 0.000 0.301 199 V C -0.749 175.141 176.094 -0.339 0.000 1.059 199 V CA -0.813 61.345 62.300 -0.237 0.000 0.886 199 V CB 2.185 33.814 31.823 -0.323 0.000 1.007 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 T N 6.751 121.143 114.554 -0.269 0.000 2.737 200 T HA 0.501 4.798 4.350 -0.089 0.000 0.296 200 T C -0.133 174.331 174.700 -0.394 0.000 0.922 200 T CA -0.065 61.873 62.100 -0.270 0.000 1.079 200 T CB 0.096 68.887 68.868 -0.128 0.000 0.892 200 T HN 0.327 nan 8.240 nan 0.000 0.514 201 L N 3.920 124.839 121.223 -0.506 0.000 2.307 201 L HA 0.606 4.892 4.340 -0.089 0.000 0.282 201 L C 0.504 177.248 176.870 -0.210 0.000 1.051 201 L CA -0.816 53.737 54.840 -0.479 0.000 0.804 201 L CB 1.335 42.978 42.059 -0.692 0.000 1.197 201 L HN 0.523 nan 8.230 nan 0.000 0.431 202 R N 2.591 123.118 120.500 0.045 0.000 2.513 202 R HA 0.444 4.731 4.340 -0.089 0.000 0.301 202 R C -1.525 174.952 176.300 0.296 0.000 0.968 202 R CA -0.474 55.687 56.100 0.102 0.000 0.872 202 R CB 1.794 31.997 30.300 -0.161 0.000 1.177 202 R HN 0.705 nan 8.270 nan 0.000 0.444 203 c N 6.606 125.411 118.600 0.341 0.000 2.264 203 c HA 0.600 5.117 4.570 -0.089 0.000 0.324 203 c C -1.061 173.051 174.090 0.037 0.000 1.267 203 c CA -0.623 55.822 56.329 0.194 0.000 1.618 203 c CB -0.656 41.793 42.510 -0.102 0.000 2.278 203 c HN 0.868 nan 8.230 nan 0.000 0.499 204 W N 4.224 125.450 121.300 -0.122 0.000 2.512 204 W HA 0.630 5.236 4.660 -0.090 0.000 0.335 204 W C 0.028 176.511 176.519 -0.060 0.000 1.088 204 W CA -0.468 56.814 57.345 -0.104 0.000 1.236 204 W CB 1.287 30.493 29.460 -0.423 0.000 1.307 204 W HN 0.892 nan 8.180 nan 0.000 0.567 205 A N 4.010 127.022 122.820 0.321 0.000 2.335 205 A HA 0.886 5.152 4.320 -0.089 0.000 0.304 205 A C -1.421 176.467 177.584 0.507 0.000 1.118 205 A CA -0.606 51.584 52.037 0.254 0.000 0.757 205 A CB 0.511 19.503 19.000 -0.013 0.000 1.188 205 A HN 0.680 nan 8.150 nan 0.000 0.460 206 L N 1.309 122.800 121.223 0.447 0.000 2.371 206 L HA 0.756 5.043 4.340 -0.089 0.000 0.262 206 L C 1.113 178.185 176.870 0.338 0.000 1.006 206 L CA -0.229 54.857 54.840 0.410 0.000 0.818 206 L CB 2.209 44.455 42.059 0.311 0.000 1.354 206 L HN 1.273 nan 8.230 nan 0.000 0.415 207 G N 1.403 110.314 108.800 0.185 0.000 2.143 207 G HA2 -0.284 3.622 3.960 -0.089 0.000 0.248 207 G HA3 -0.284 3.622 3.960 -0.089 0.000 0.248 207 G C -0.165 174.833 174.900 0.164 0.000 0.991 207 G CA 0.411 45.582 45.100 0.119 0.000 0.689 207 G HN 0.568 nan 8.290 nan 0.000 0.522 208 F N -1.019 118.994 119.950 0.104 0.000 2.379 208 F HA 0.821 5.294 4.527 -0.089 0.000 0.332 208 F C -0.077 175.887 175.800 0.274 0.000 1.096 208 F CA -2.035 55.985 58.000 0.033 0.000 1.105 208 F CB 0.974 39.751 39.000 -0.372 0.000 1.189 208 F HN 0.127 nan 8.300 nan 0.000 0.515 209 Y N 3.819 124.325 120.300 0.344 0.000 2.479 209 Y HA 0.484 4.980 4.550 -0.090 0.000 0.338 209 Y C -2.830 173.348 175.900 0.464 0.000 1.055 209 Y CA -2.515 55.815 58.100 0.383 0.000 1.023 209 Y CB 2.476 41.102 38.460 0.275 0.000 1.287 209 Y HN 0.496 nan 8.280 nan 0.000 0.447 210 P HA 0.210 nan 4.420 nan 0.000 0.279 210 P C -0.138 177.103 177.300 -0.098 0.000 1.282 210 P CA 0.296 62.998 63.100 -0.665 0.000 0.788 210 P CB 1.071 32.425 31.700 -0.576 0.000 1.139 211 A N -0.509 122.018 122.820 -0.489 0.000 1.972 211 A HA -0.130 4.136 4.320 -0.089 0.000 0.219 211 A C 0.889 178.451 177.584 -0.036 0.000 1.169 211 A CA 1.218 52.871 52.037 -0.639 0.000 0.635 211 A CB -1.594 16.622 19.000 -1.307 0.000 0.810 211 A HN 0.576 nan 8.150 nan 0.000 0.446 212 D N -0.815 119.565 120.400 -0.033 0.000 2.487 212 D HA 0.416 5.002 4.640 -0.089 0.000 0.243 212 D C -0.418 175.969 176.300 0.145 0.000 1.154 212 D CA 0.880 54.892 54.000 0.020 0.000 0.876 212 D CB 0.265 41.039 40.800 -0.043 0.000 1.161 212 D HN 0.338 nan 8.370 nan 0.000 0.478 213 I N 1.261 121.861 120.570 0.049 0.000 3.149 213 I HA 0.356 4.472 4.170 -0.089 0.000 0.310 213 I C -1.393 174.714 176.117 -0.015 0.000 1.343 213 I CA -0.334 60.960 61.300 -0.010 0.000 0.955 213 I CB 2.340 40.141 38.000 -0.331 0.000 1.309 213 I HN 0.210 nan 8.210 nan 0.000 0.478 214 T N 5.010 119.577 114.554 0.022 0.000 3.031 214 T HA 0.538 4.834 4.350 -0.089 0.000 0.305 214 T C -1.076 173.695 174.700 0.117 0.000 0.985 214 T CA -0.326 61.808 62.100 0.056 0.000 1.008 214 T CB 1.086 69.975 68.868 0.036 0.000 1.005 214 T HN 0.285 nan 8.240 nan 0.000 0.444 215 L N 3.783 125.032 121.223 0.043 0.000 2.313 215 L HA 0.786 5.072 4.340 -0.089 0.000 0.283 215 L C 0.308 177.207 176.870 0.048 0.000 1.013 215 L CA -0.592 54.259 54.840 0.019 0.000 0.816 215 L CB 1.821 43.862 42.059 -0.030 0.000 1.236 215 L HN 0.776 nan 8.230 nan 0.000 0.419 216 T N -1.365 113.221 114.554 0.053 0.000 2.916 216 T HA 0.502 4.798 4.350 -0.089 0.000 0.305 216 T C -1.498 173.234 174.700 0.054 0.000 1.119 216 T CA -0.650 61.509 62.100 0.098 0.000 1.008 216 T CB 1.235 70.176 68.868 0.122 0.000 1.129 216 T HN 0.403 nan 8.240 nan 0.000 0.480 217 W N 1.487 122.877 121.300 0.150 0.000 2.475 217 W HA 0.577 5.184 4.660 -0.090 0.000 0.317 217 W C 0.068 176.669 176.519 0.135 0.000 1.046 217 W CA -0.576 56.874 57.345 0.176 0.000 1.215 217 W CB 1.993 31.555 29.460 0.171 0.000 1.335 217 W HN 0.661 nan 8.180 nan 0.000 0.471 218 Q N 3.062 123.119 119.800 0.428 0.000 2.333 218 Q HA 0.327 4.613 4.340 -0.089 0.000 0.265 218 Q C -0.774 175.281 176.000 0.092 0.000 0.989 218 Q CA -1.191 54.735 55.803 0.205 0.000 0.842 218 Q CB 1.831 30.643 28.738 0.124 0.000 1.262 218 Q HN 0.341 nan 8.270 nan 0.000 0.451 219 L N 3.472 124.623 121.223 -0.120 0.000 2.361 219 L HA 0.163 4.450 4.340 -0.089 0.000 0.278 219 L C 0.542 177.289 176.870 -0.205 0.000 1.113 219 L CA 0.320 54.876 54.840 -0.474 0.000 0.849 219 L CB 0.316 42.070 42.059 -0.508 0.000 1.155 219 L HN 0.583 nan 8.230 nan 0.000 0.452 220 N N 3.357 121.957 118.700 -0.167 0.000 2.375 220 N HA -0.212 4.474 4.740 -0.089 0.000 0.205 220 N C 0.706 176.200 175.510 -0.027 0.000 0.961 220 N CA 1.476 54.500 53.050 -0.043 0.000 0.947 220 N CB -0.373 38.103 38.487 -0.019 0.000 1.007 220 N HN 0.841 nan 8.380 nan 0.000 0.509 221 G N 0.373 109.144 108.800 -0.047 0.000 2.508 221 G HA2 0.220 4.126 3.960 -0.089 0.000 0.301 221 G HA3 0.220 4.126 3.960 -0.089 0.000 0.301 221 G C 0.784 175.668 174.900 -0.026 0.000 0.965 221 G CA -0.276 44.806 45.100 -0.030 0.000 1.339 221 G HN 0.197 nan 8.290 nan 0.000 0.455 222 E N 1.936 122.120 120.200 -0.027 0.000 2.532 222 E HA -0.316 3.980 4.350 -0.089 0.000 0.249 222 E C 0.789 177.369 176.600 -0.033 0.000 1.129 222 E CA 1.936 58.308 56.400 -0.046 0.000 1.173 222 E CB -0.343 29.325 29.700 -0.053 0.000 1.007 222 E HN 0.591 nan 8.360 nan 0.000 0.460 223 E N 0.003 120.192 120.200 -0.017 0.000 2.174 223 E HA 0.597 4.894 4.350 -0.089 0.000 0.282 223 E C -0.977 175.637 176.600 0.022 0.000 0.992 223 E CA -0.311 56.087 56.400 -0.003 0.000 0.803 223 E CB 0.893 30.587 29.700 -0.009 0.000 1.090 223 E HN 0.269 nan 8.360 nan 0.000 0.396 224 L N 3.972 125.226 121.223 0.052 0.000 2.614 224 L HA 0.376 4.663 4.340 -0.089 0.000 0.264 224 L C -0.333 176.596 176.870 0.098 0.000 0.940 224 L CA 0.124 55.015 54.840 0.084 0.000 0.903 224 L CB 1.900 44.039 42.059 0.133 0.000 1.306 224 L HN 0.769 nan 8.230 nan 0.000 0.410 225 T N 0.595 115.193 114.554 0.074 0.000 3.211 225 T HA 0.013 4.309 4.350 -0.089 0.000 0.261 225 T C 0.269 175.000 174.700 0.051 0.000 0.880 225 T CA 0.085 62.224 62.100 0.067 0.000 0.903 225 T CB 0.082 68.976 68.868 0.043 0.000 1.264 225 T HN 0.472 nan 8.240 nan 0.000 0.532 226 Q N 2.718 122.542 119.800 0.041 0.000 2.348 226 Q HA 0.203 4.489 4.340 -0.089 0.000 0.280 226 Q C -0.617 175.400 176.000 0.027 0.000 1.239 226 Q CA 1.261 57.081 55.803 0.029 0.000 0.967 226 Q CB -1.038 27.715 28.738 0.025 0.000 1.307 226 Q HN 0.449 nan 8.270 nan 0.000 0.441 227 D N 2.928 123.340 120.400 0.020 0.000 2.981 227 D HA -0.140 4.447 4.640 -0.089 0.000 0.213 227 D C -1.408 174.896 176.300 0.006 0.000 1.054 227 D CA 0.297 54.300 54.000 0.005 0.000 0.815 227 D CB -0.925 39.870 40.800 -0.009 0.000 1.063 227 D HN 0.611 nan 8.370 nan 0.000 0.446 228 M N 1.839 121.459 119.600 0.033 0.000 1.980 228 M HA 0.201 4.627 4.480 -0.089 0.000 0.282 228 M C -0.436 175.912 176.300 0.079 0.000 0.878 228 M CA -0.356 54.982 55.300 0.065 0.000 0.900 228 M CB 1.131 33.794 32.600 0.105 0.000 1.577 228 M HN 0.125 nan 8.290 nan 0.000 0.396 229 E N 4.805 125.061 120.200 0.093 0.000 2.289 229 E HA 0.457 4.753 4.350 -0.089 0.000 0.278 229 E C -1.540 175.129 176.600 0.115 0.000 1.032 229 E CA -0.528 55.933 56.400 0.101 0.000 0.854 229 E CB 0.718 30.506 29.700 0.147 0.000 1.046 229 E HN 0.533 nan 8.360 nan 0.000 0.409 230 L N 3.090 124.288 121.223 -0.041 0.000 2.422 230 L HA 0.547 4.834 4.340 -0.089 0.000 0.264 230 L C -0.602 176.023 176.870 -0.409 0.000 0.984 230 L CA -1.458 53.261 54.840 -0.202 0.000 0.819 230 L CB 0.419 42.437 42.059 -0.068 0.000 1.330 230 L HN 0.336 nan 8.230 nan 0.000 0.410 231 V N -0.897 118.544 119.914 -0.788 0.000 2.904 231 V HA 0.590 4.656 4.120 -0.089 0.000 0.305 231 V C 0.476 176.358 176.094 -0.352 0.000 1.067 231 V CA -0.531 61.385 62.300 -0.640 0.000 1.044 231 V CB 1.244 32.516 31.823 -0.918 0.000 1.050 231 V HN 1.149 nan 8.190 nan 0.000 0.475 232 E N 1.730 121.797 120.200 -0.221 0.000 2.392 232 E HA 0.083 4.379 4.350 -0.089 0.000 0.264 232 E C -0.175 176.381 176.600 -0.073 0.000 1.024 232 E CA -0.374 55.957 56.400 -0.115 0.000 0.903 232 E CB 0.705 30.364 29.700 -0.068 0.000 0.963 232 E HN 0.832 nan 8.360 nan 0.000 0.432 233 T N 4.794 119.344 114.554 -0.007 0.000 2.908 233 T HA 0.040 4.337 4.350 -0.089 0.000 0.301 233 T C 0.133 174.911 174.700 0.129 0.000 1.019 233 T CA 0.233 62.386 62.100 0.089 0.000 1.152 233 T CB 0.032 68.959 68.868 0.097 0.000 0.966 233 T HN 0.470 nan 8.240 nan 0.000 0.540 234 R N 3.647 124.256 120.500 0.182 0.000 2.750 234 R HA 0.575 4.862 4.340 -0.089 0.000 0.281 234 R C -3.306 173.092 176.300 0.164 0.000 0.972 234 R CA -2.459 53.737 56.100 0.162 0.000 0.912 234 R CB 1.709 32.059 30.300 0.082 0.000 1.187 234 R HN 0.267 nan 8.270 nan 0.000 0.464 235 P HA 0.152 nan 4.420 nan 0.000 0.285 235 P C -0.124 177.061 177.300 -0.192 0.000 1.259 235 P CA -0.306 62.615 63.100 -0.298 0.000 0.794 235 P CB 1.779 33.311 31.700 -0.281 0.000 0.940 236 A N 3.063 125.734 122.820 -0.248 0.000 2.169 236 A HA 0.342 4.608 4.320 -0.089 0.000 0.212 236 A C 1.519 179.036 177.584 -0.112 0.000 1.153 236 A CA 0.842 52.810 52.037 -0.114 0.000 0.756 236 A CB -1.287 17.658 19.000 -0.093 0.000 0.813 236 A HN 0.720 nan 8.150 nan 0.000 0.471 237 G N 0.386 109.079 108.800 -0.178 0.000 2.171 237 G HA2 -0.211 3.695 3.960 -0.089 0.000 0.238 237 G HA3 -0.211 3.695 3.960 -0.089 0.000 0.238 237 G C -0.068 174.767 174.900 -0.107 0.000 1.039 237 G CA 0.688 45.710 45.100 -0.129 0.000 0.759 237 G HN 0.879 nan 8.290 nan 0.000 0.501 238 D N -2.007 118.314 120.400 -0.131 0.000 2.556 238 D HA 0.437 5.023 4.640 -0.089 0.000 0.237 238 D C 1.558 177.795 176.300 -0.106 0.000 1.296 238 D CA 0.611 54.555 54.000 -0.093 0.000 0.807 238 D CB -0.232 40.529 40.800 -0.065 0.000 1.084 238 D HN 1.475 nan 8.370 nan 0.000 0.510 239 G N 0.241 108.945 108.800 -0.159 0.000 2.259 239 G HA2 -0.226 3.680 3.960 -0.089 0.000 0.217 239 G HA3 -0.226 3.680 3.960 -0.089 0.000 0.217 239 G C 0.524 175.347 174.900 -0.128 0.000 1.001 239 G CA 0.241 45.259 45.100 -0.137 0.000 0.627 239 G HN 0.812 nan 8.290 nan 0.000 0.501 240 T N -1.138 113.297 114.554 -0.199 0.000 2.897 240 T HA 0.805 5.102 4.350 -0.089 0.000 0.278 240 T C -0.105 174.258 174.700 -0.561 0.000 0.981 240 T CA -0.651 61.357 62.100 -0.154 0.000 0.973 240 T CB 2.157 70.982 68.868 -0.072 0.000 1.092 240 T HN 0.361 nan 8.240 nan 0.000 0.543 241 F N -0.517 119.148 119.950 -0.475 0.000 2.654 241 F HA 0.685 5.158 4.527 -0.091 0.000 0.334 241 F C 0.437 175.729 175.800 -0.846 0.000 1.078 241 F CA -0.997 56.589 58.000 -0.691 0.000 0.986 241 F CB 2.393 40.878 39.000 -0.859 0.000 1.362 241 F HN 0.576 nan 8.300 nan 0.000 0.498 242 Q N 0.808 120.518 119.800 -0.150 0.000 2.456 242 Q HA 0.582 4.868 4.340 -0.089 0.000 0.284 242 Q C -1.584 174.661 176.000 0.408 0.000 1.061 242 Q CA -1.156 54.792 55.803 0.242 0.000 0.799 242 Q CB 3.608 32.492 28.738 0.244 0.000 1.445 242 Q HN 0.573 nan 8.270 nan 0.000 0.411 243 K N 1.214 121.889 120.400 0.457 0.000 2.587 243 K HA 0.478 4.744 4.320 -0.089 0.000 0.276 243 K C -1.959 174.727 176.600 0.144 0.000 0.956 243 K CA -0.594 55.813 56.287 0.200 0.000 0.857 243 K CB 1.501 34.138 32.500 0.229 0.000 1.431 243 K HN 0.691 nan 8.250 nan 0.000 0.420 244 W N 0.611 121.838 121.300 -0.121 0.000 3.038 244 W HA 0.850 5.457 4.660 -0.089 0.000 0.347 244 W C -1.871 174.543 176.519 -0.175 0.000 1.219 244 W CA -1.186 55.981 57.345 -0.296 0.000 1.142 244 W CB 1.373 30.318 29.460 -0.858 0.000 1.484 244 W HN 0.705 nan 8.180 nan 0.000 0.586 245 A N 1.924 125.000 122.820 0.426 0.000 2.465 245 A HA 0.599 4.865 4.320 -0.089 0.000 0.292 245 A C -0.829 177.130 177.584 0.625 0.000 1.041 245 A CA -0.323 51.986 52.037 0.453 0.000 0.718 245 A CB 1.351 20.522 19.000 0.285 0.000 1.266 245 A HN 0.914 nan 8.150 nan 0.000 0.403 246 S N 0.749 116.747 115.700 0.498 0.000 2.607 246 S HA 0.914 5.331 4.470 -0.089 0.000 0.303 246 S C -0.847 173.734 174.600 -0.032 0.000 1.086 246 S CA -0.743 57.567 58.200 0.183 0.000 0.995 246 S CB 1.854 65.087 63.200 0.055 0.000 1.084 246 S HN 1.748 nan 8.310 nan 0.000 0.507 247 V N 1.107 120.814 119.914 -0.344 0.000 3.048 247 V HA 0.574 4.640 4.120 -0.089 0.000 0.303 247 V C -1.398 174.443 176.094 -0.422 0.000 1.214 247 V CA -0.607 61.445 62.300 -0.415 0.000 0.984 247 V CB 2.396 33.760 31.823 -0.764 0.000 1.054 247 V HN 0.965 nan 8.190 nan 0.000 0.430 248 V N 5.408 125.139 119.914 -0.305 0.000 2.459 248 V HA 0.681 4.748 4.120 -0.089 0.000 0.295 248 V C -0.358 175.529 176.094 -0.345 0.000 1.029 248 V CA -0.479 61.644 62.300 -0.296 0.000 0.874 248 V CB 1.757 33.473 31.823 -0.178 0.000 0.985 248 V HN 0.769 nan 8.190 nan 0.000 0.438 249 V N 3.278 122.939 119.914 -0.421 0.000 2.769 249 V HA 0.699 4.765 4.120 -0.089 0.000 0.312 249 V C -2.821 173.106 176.094 -0.278 0.000 1.061 249 V CA -3.075 58.934 62.300 -0.485 0.000 0.931 249 V CB 1.822 33.174 31.823 -0.786 0.000 1.010 249 V HN 0.647 nan 8.190 nan 0.000 0.433 250 P HA 0.154 nan 4.420 nan 0.000 0.267 250 P C -0.222 177.025 177.300 -0.089 0.000 1.205 250 P CA -0.206 62.836 63.100 -0.097 0.000 0.765 250 P CB 0.345 32.020 31.700 -0.041 0.000 0.828 251 L N 3.653 124.840 121.223 -0.059 0.000 2.605 251 L HA 0.095 4.382 4.340 -0.089 0.000 0.296 251 L C 1.568 178.441 176.870 0.005 0.000 1.255 251 L CA 2.312 57.140 54.840 -0.021 0.000 0.879 251 L CB -1.279 40.779 42.059 -0.002 0.000 1.124 251 L HN 0.846 nan 8.230 nan 0.000 0.507 252 G N 3.360 112.183 108.800 0.037 0.000 2.317 252 G HA2 -0.250 3.656 3.960 -0.089 0.000 0.227 252 G HA3 -0.250 3.656 3.960 -0.089 0.000 0.227 252 G C 0.805 175.749 174.900 0.072 0.000 1.042 252 G CA 0.249 45.384 45.100 0.057 0.000 0.623 252 G HN 0.568 nan 8.290 nan 0.000 0.509 253 K N 1.044 121.471 120.400 0.045 0.000 2.500 253 K HA 0.321 4.587 4.320 -0.089 0.000 0.206 253 K C 1.390 178.044 176.600 0.090 0.000 1.034 253 K CA 0.440 56.778 56.287 0.085 0.000 1.179 253 K CB 0.654 33.213 32.500 0.099 0.000 0.884 253 K HN 0.510 nan 8.250 nan 0.000 0.493 254 E N 1.276 121.521 120.200 0.074 0.000 2.118 254 E HA -0.187 4.109 4.350 -0.089 0.000 0.195 254 E C 1.539 178.304 176.600 0.275 0.000 0.992 254 E CA 1.297 57.748 56.400 0.085 0.000 0.804 254 E CB -0.052 29.751 29.700 0.172 0.000 0.741 254 E HN 0.390 nan 8.360 nan 0.000 0.458 255 Q N 0.326 120.291 119.800 0.275 0.000 2.436 255 Q HA 0.005 4.291 4.340 -0.089 0.000 0.209 255 Q C 1.039 177.198 176.000 0.266 0.000 0.965 255 Q CA 0.603 56.564 55.803 0.264 0.000 0.910 255 Q CB -0.034 28.815 28.738 0.184 0.000 0.980 255 Q HN 0.294 nan 8.270 nan 0.000 0.491 256 N N -0.046 118.849 118.700 0.326 0.000 2.463 256 N HA -0.043 4.644 4.740 -0.089 0.000 0.181 256 N C -0.530 175.079 175.510 0.165 0.000 1.078 256 N CA 0.627 53.820 53.050 0.238 0.000 0.902 256 N CB 0.250 38.870 38.487 0.222 0.000 0.970 256 N HN 0.225 nan 8.380 nan 0.000 0.451 257 Y N 0.880 121.290 120.300 0.183 0.000 2.331 257 Y HA 0.255 4.751 4.550 -0.090 0.000 0.338 257 Y C 0.792 176.985 175.900 0.487 0.000 0.976 257 Y CA -1.212 57.061 58.100 0.288 0.000 1.137 257 Y CB 1.244 39.772 38.460 0.113 0.000 1.172 257 Y HN -0.182 nan 8.280 nan 0.000 0.478 258 T N 0.030 114.902 114.554 0.531 0.000 2.855 258 T HA 0.507 4.803 4.350 -0.089 0.000 0.281 258 T C -0.563 174.183 174.700 0.076 0.000 1.007 258 T CA -0.812 61.472 62.100 0.306 0.000 1.009 258 T CB 1.261 70.196 68.868 0.112 0.000 0.983 258 T HN 0.757 nan 8.240 nan 0.000 0.455 259 c N 4.206 122.480 118.600 -0.543 0.000 2.358 259 c HA 0.629 5.145 4.570 -0.089 0.000 0.342 259 c C -0.459 173.259 174.090 -0.619 0.000 1.234 259 c CA -0.362 55.376 56.329 -0.984 0.000 1.969 259 c CB -0.524 41.134 42.510 -1.419 0.000 2.346 259 c HN 1.016 nan 8.230 nan 0.000 0.525 260 H N 3.688 122.539 119.070 -0.365 0.000 2.589 260 H HA 0.502 5.004 4.556 -0.090 0.000 0.351 260 H C -1.028 174.093 175.328 -0.344 0.000 1.074 260 H CA -0.372 55.489 56.048 -0.312 0.000 1.203 260 H CB 1.988 31.660 29.762 -0.150 0.000 1.558 260 H HN 0.496 nan 8.280 nan 0.000 0.522 261 V N 4.981 124.658 119.914 -0.394 0.000 2.350 261 V HA 0.184 4.250 4.120 -0.089 0.000 0.285 261 V C -1.005 174.844 176.094 -0.408 0.000 1.014 261 V CA -0.728 61.395 62.300 -0.295 0.000 0.831 261 V CB 0.551 32.240 31.823 -0.222 0.000 1.000 261 V HN 0.563 nan 8.190 nan 0.000 0.433 262 Y N 3.868 124.143 120.300 -0.041 0.000 2.331 262 Y HA 0.692 5.188 4.550 -0.090 0.000 0.338 262 Y C 0.197 176.103 175.900 0.011 0.000 0.992 262 Y CA -0.516 57.575 58.100 -0.016 0.000 1.121 262 Y CB 1.185 39.629 38.460 -0.026 0.000 1.184 262 Y HN 0.659 nan 8.280 nan 0.000 0.469 263 H N 2.024 121.104 119.070 0.018 0.000 3.079 263 H HA 0.168 4.670 4.556 -0.090 0.000 0.356 263 H C -0.349 174.985 175.328 0.010 0.000 1.221 263 H CA -0.629 55.404 56.048 -0.025 0.000 1.185 263 H CB 1.973 31.673 29.762 -0.104 0.000 1.882 263 H HN 0.894 nan 8.280 nan 0.000 0.543 264 E N 1.857 121.671 120.200 -0.643 0.000 2.516 264 E HA 0.063 4.360 4.350 -0.089 0.000 0.199 264 E C 1.117 177.588 176.600 -0.215 0.000 1.069 264 E CA 0.588 56.779 56.400 -0.349 0.000 0.876 264 E CB 0.225 29.738 29.700 -0.311 0.000 0.843 264 E HN 0.559 nan 8.360 nan 0.000 0.530 265 G N 1.030 109.763 108.800 -0.112 0.000 3.605 265 G HA2 0.292 4.199 3.960 -0.089 0.000 0.277 265 G HA3 0.292 4.199 3.960 -0.089 0.000 0.277 265 G C -0.134 174.853 174.900 0.146 0.000 1.093 265 G CA -0.402 44.779 45.100 0.135 0.000 0.821 265 G HN 0.056 nan 8.290 nan 0.000 0.532 266 L N 0.702 121.977 121.223 0.087 0.000 2.325 266 L HA 0.343 4.629 4.340 -0.089 0.000 0.281 266 L C -1.190 175.700 176.870 0.034 0.000 1.004 266 L CA -1.873 53.007 54.840 0.065 0.000 0.823 266 L CB 2.305 44.396 42.059 0.053 0.000 1.236 266 L HN -0.092 nan 8.230 nan 0.000 0.415 267 P HA -0.224 nan 4.420 nan 0.000 0.219 267 P C -0.409 176.899 177.300 0.014 0.000 1.159 267 P CA 1.484 64.596 63.100 0.020 0.000 0.944 267 P CB 0.140 31.851 31.700 0.018 0.000 0.792 268 E N -2.243 117.961 120.200 0.007 0.000 2.366 268 E HA 0.422 4.719 4.350 -0.089 0.000 0.278 268 E C -2.941 173.640 176.600 -0.032 0.000 0.923 268 E CA -2.493 53.906 56.400 -0.002 0.000 0.761 268 E CB 1.157 30.857 29.700 -0.001 0.000 1.231 268 E HN -0.133 nan 8.360 nan 0.000 0.443 269 P HA -0.022 nan 4.420 nan 0.000 0.261 269 P C -0.347 176.837 177.300 -0.193 0.000 1.173 269 P CA 0.296 63.281 63.100 -0.192 0.000 0.760 269 P CB 0.406 31.934 31.700 -0.287 0.000 0.783 270 L N 2.463 123.551 121.223 -0.226 0.000 2.417 270 L HA 0.303 4.589 4.340 -0.089 0.000 0.268 270 L C 1.168 177.857 176.870 -0.303 0.000 1.158 270 L CA 0.298 55.016 54.840 -0.202 0.000 0.819 270 L CB 0.287 42.248 42.059 -0.162 0.000 1.112 270 L HN 0.339 nan 8.230 nan 0.000 0.458 271 T N 2.938 117.320 114.554 -0.288 0.000 2.863 271 T HA 0.750 5.046 4.350 -0.089 0.000 0.285 271 T C -0.723 173.805 174.700 -0.287 0.000 1.009 271 T CA -0.430 61.396 62.100 -0.457 0.000 0.989 271 T CB 1.549 70.153 68.868 -0.440 0.000 1.004 271 T HN 0.175 nan 8.240 nan 0.000 0.455 272 L N 2.228 123.273 121.223 -0.297 0.000 2.388 272 L HA 0.713 4.999 4.340 -0.089 0.000 0.264 272 L C -0.193 176.667 176.870 -0.018 0.000 0.998 272 L CA -0.752 54.015 54.840 -0.122 0.000 0.817 272 L CB 2.185 44.194 42.059 -0.084 0.000 1.338 272 L HN 0.416 nan 8.230 nan 0.000 0.414 273 R N 1.062 121.615 120.500 0.089 0.000 2.686 273 R HA 0.325 4.612 4.340 -0.089 0.000 0.283 273 R C -1.036 175.434 176.300 0.283 0.000 0.978 273 R CA -0.598 55.628 56.100 0.210 0.000 0.897 273 R CB 1.811 32.193 30.300 0.138 0.000 1.192 273 R HN 0.754 nan 8.270 nan 0.000 0.457 274 W N 0.000 121.422 121.300 0.204 0.000 2.388 274 W HA 0.000 4.606 4.660 -0.090 0.000 0.303 274 W CA 0.000 57.450 57.345 0.174 0.000 1.226 274 W CB 0.000 29.573 29.460 0.189 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535