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 3d2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE HVLRYGYTGI FDDTSHMTLT VVGIFDGQHF FTYHVQSSDK ASSRANGTIS DATA SEQUENCE WMANVSAAYP TYLDGERAKG DLIFNQTEQN LLELEIALGY RSQSVLTWTH DATA SEQUENCE EcNTTENGSF VAGYEGFGWD GETLMELKDN LTLWTGPNYE ISWLKQQKTY DATA SEQUENCE IDGKIKNISE GDTTIQRNYL KGNcTQWSVI YSGFQPPVTH PVVKGGVRNQ DATA SEQUENCE NDNRAEAFcT SYGFFPGEIQ ITFIHYGDKV PEDSEPQcNP LLPTLDGTFH DATA SEQUENCE QGcYVAIFSN QNYTcRVTHG NWTVEIPISV T 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 0.000 175.263 175.328 -0.108 0.000 0.993 1 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 1 H CB 0.000 29.728 29.762 -0.056 0.000 1.292 2 V N 2.502 122.392 119.914 -0.040 0.000 2.610 2 V HA 0.499 4.615 4.120 -0.006 0.000 0.298 2 V C -1.954 174.247 176.094 0.179 0.000 1.067 2 V CA -0.602 61.742 62.300 0.074 0.000 0.894 2 V CB 1.492 33.338 31.823 0.038 0.000 1.015 2 V HN 0.552 nan 8.190 nan 0.000 0.432 3 L N 7.010 128.468 121.223 0.392 0.000 2.276 3 L HA 0.737 5.073 4.340 -0.006 0.000 0.286 3 L C -0.244 176.876 176.870 0.417 0.000 1.024 3 L CA -0.005 55.170 54.840 0.558 0.000 0.826 3 L CB 1.170 43.650 42.059 0.701 0.000 1.211 3 L HN 0.910 nan 8.230 nan 0.000 0.422 4 R N 3.848 124.509 120.500 0.267 0.000 2.670 4 R HA 0.534 4.871 4.340 -0.006 0.000 0.289 4 R C -1.851 174.404 176.300 -0.075 0.000 0.965 4 R CA -0.557 55.657 56.100 0.190 0.000 0.899 4 R CB 1.341 31.722 30.300 0.136 0.000 1.173 4 R HN 0.572 nan 8.270 nan 0.000 0.456 5 Y N 0.885 121.184 120.300 -0.002 0.000 2.376 5 Y HA 0.522 5.068 4.550 -0.006 0.000 0.340 5 Y C 0.462 176.148 175.900 -0.357 0.000 0.965 5 Y CA -0.545 57.394 58.100 -0.270 0.000 1.078 5 Y CB 2.656 40.851 38.460 -0.442 0.000 1.193 5 Y HN 0.794 nan 8.280 nan 0.000 0.452 6 G N 2.706 111.330 108.800 -0.292 0.000 2.478 6 G HA2 0.523 4.479 3.960 -0.006 0.000 0.317 6 G HA3 0.523 4.479 3.960 -0.006 0.000 0.317 6 G C -1.986 172.642 174.900 -0.453 0.000 1.259 6 G CA -0.455 44.493 45.100 -0.254 0.000 0.933 6 G HN 0.427 nan 8.290 nan 0.000 0.478 7 Y N 0.745 120.685 120.300 -0.600 0.000 2.328 7 Y HA 0.519 5.065 4.550 -0.006 0.000 0.336 7 Y C 0.452 175.981 175.900 -0.618 0.000 0.960 7 Y CA -0.947 56.624 58.100 -0.881 0.000 1.134 7 Y CB 2.488 39.650 38.460 -2.163 0.000 1.166 7 Y HN 0.360 nan 8.280 nan 0.000 0.464 8 T N 2.887 117.336 114.554 -0.175 0.000 2.842 8 T HA 0.532 4.879 4.350 -0.006 0.000 0.308 8 T C 0.171 174.948 174.700 0.129 0.000 1.041 8 T CA -0.844 61.260 62.100 0.006 0.000 0.964 8 T CB 0.753 69.616 68.868 -0.008 0.000 0.972 8 T HN 0.880 nan 8.240 nan 0.000 0.460 9 G N 3.131 112.125 108.800 0.323 0.000 2.468 9 G HA2 0.601 4.558 3.960 -0.006 0.000 0.315 9 G HA3 0.601 4.558 3.960 -0.006 0.000 0.315 9 G C -0.583 174.523 174.900 0.344 0.000 1.203 9 G CA -0.503 44.852 45.100 0.425 0.000 0.962 9 G HN 0.590 nan 8.290 nan 0.000 0.476 10 I N 1.978 122.701 120.570 0.254 0.000 2.359 10 I HA 0.385 4.551 4.170 -0.006 0.000 0.294 10 I C -0.455 175.810 176.117 0.247 0.000 0.987 10 I CA -0.982 60.435 61.300 0.195 0.000 1.225 10 I CB 1.614 39.673 38.000 0.098 0.000 1.366 10 I HN 0.429 nan 8.210 nan 0.000 0.466 11 F N 5.581 125.598 119.950 0.110 0.000 2.388 11 F HA 0.419 4.942 4.527 -0.006 0.000 0.358 11 F C 0.513 176.341 175.800 0.046 0.000 1.122 11 F CA 0.068 58.141 58.000 0.121 0.000 1.056 11 F CB 0.848 39.954 39.000 0.176 0.000 1.155 11 F HN 0.531 nan 8.300 nan 0.000 0.461 12 D N 2.904 123.076 120.400 -0.380 0.000 2.716 12 D HA 0.091 4.728 4.640 -0.006 0.000 0.273 12 D C -0.316 175.732 176.300 -0.419 0.000 1.024 12 D CA 0.721 54.577 54.000 -0.240 0.000 0.944 12 D CB 0.405 41.137 40.800 -0.115 0.000 1.186 12 D HN 0.465 nan 8.370 nan 0.000 0.485 13 D N -1.372 118.647 120.400 -0.634 0.000 2.614 13 D HA 0.187 4.823 4.640 -0.006 0.000 0.264 13 D C 0.926 176.845 176.300 -0.636 0.000 1.092 13 D CA -0.136 53.606 54.000 -0.430 0.000 1.071 13 D CB 1.725 42.487 40.800 -0.062 0.000 1.443 13 D HN -0.144 nan 8.370 nan 0.000 0.528 14 T N -2.814 111.665 114.554 -0.124 0.000 3.035 14 T HA -0.058 4.288 4.350 -0.006 0.000 0.268 14 T C 1.265 175.966 174.700 0.003 0.000 1.109 14 T CA 1.052 63.188 62.100 0.061 0.000 1.119 14 T CB -0.104 68.854 68.868 0.149 0.000 0.900 14 T HN 0.259 nan 8.240 nan 0.000 0.503 15 S N -0.466 115.240 115.700 0.012 0.000 2.603 15 S HA 0.270 4.737 4.470 -0.006 0.000 0.232 15 S C -0.322 174.193 174.600 -0.141 0.000 1.016 15 S CA -0.738 57.457 58.200 -0.009 0.000 0.976 15 S CB -0.198 63.023 63.200 0.035 0.000 0.921 15 S HN 0.567 nan 8.310 nan 0.000 0.516 16 H N 0.871 119.847 119.070 -0.158 0.000 2.887 16 H HA 0.687 5.240 4.556 -0.006 0.000 0.300 16 H C -0.894 174.338 175.328 -0.161 0.000 1.038 16 H CA -0.194 55.777 56.048 -0.127 0.000 1.352 16 H CB 0.952 30.636 29.762 -0.130 0.000 1.473 16 H HN 0.263 nan 8.280 nan 0.000 0.503 17 M N 1.721 121.349 119.600 0.047 0.000 2.446 17 M HA 0.476 4.953 4.480 -0.006 0.000 0.294 17 M C -0.782 175.657 176.300 0.231 0.000 1.158 17 M CA -0.421 54.968 55.300 0.149 0.000 0.899 17 M CB 2.684 35.409 32.600 0.209 0.000 1.687 17 M HN 0.383 nan 8.290 nan 0.000 0.455 18 T N 2.475 117.137 114.554 0.181 0.000 2.893 18 T HA 0.803 5.150 4.350 -0.006 0.000 0.291 18 T C -1.713 173.036 174.700 0.080 0.000 1.028 18 T CA -0.650 61.460 62.100 0.016 0.000 0.995 18 T CB 1.927 70.794 68.868 -0.002 0.000 1.051 18 T HN 0.521 nan 8.240 nan 0.000 0.470 19 L N 2.927 124.064 121.223 -0.143 0.000 2.436 19 L HA 0.765 5.102 4.340 -0.006 0.000 0.268 19 L C -0.585 176.220 176.870 -0.109 0.000 0.974 19 L CA -0.165 54.684 54.840 0.015 0.000 0.826 19 L CB 2.010 44.193 42.059 0.206 0.000 1.291 19 L HN 0.846 nan 8.230 nan 0.000 0.406 20 T N 2.378 116.924 114.554 -0.013 0.000 2.890 20 T HA 0.646 4.992 4.350 -0.006 0.000 0.295 20 T C -0.878 173.764 174.700 -0.096 0.000 0.993 20 T CA -0.596 61.488 62.100 -0.027 0.000 0.979 20 T CB 1.222 70.094 68.868 0.007 0.000 0.967 20 T HN 0.815 nan 8.240 nan 0.000 0.441 21 V N 4.057 123.914 119.914 -0.095 0.000 2.555 21 V HA 0.900 5.016 4.120 -0.006 0.000 0.302 21 V C -0.414 175.562 176.094 -0.197 0.000 1.038 21 V CA -0.668 61.483 62.300 -0.247 0.000 0.887 21 V CB 1.385 32.965 31.823 -0.406 0.000 0.991 21 V HN 1.206 nan 8.190 nan 0.000 0.434 22 V N 3.553 123.307 119.914 -0.266 0.000 2.604 22 V HA 1.017 5.134 4.120 -0.006 0.000 0.305 22 V C 0.291 176.220 176.094 -0.274 0.000 1.043 22 V CA 0.100 62.247 62.300 -0.255 0.000 0.888 22 V CB 1.283 32.827 31.823 -0.465 0.000 0.995 22 V HN 1.293 nan 8.190 nan 0.000 0.429 23 G N 3.982 112.565 108.800 -0.362 0.000 2.379 23 G HA2 0.746 4.702 3.960 -0.006 0.000 0.327 23 G HA3 0.746 4.702 3.960 -0.006 0.000 0.327 23 G C -0.995 173.539 174.900 -0.610 0.000 1.145 23 G CA -0.750 43.776 45.100 -0.955 0.000 0.905 23 G HN 0.856 nan 8.290 nan 0.000 0.466 24 I N 1.318 121.774 120.570 -0.191 0.000 2.499 24 I HA 0.355 4.521 4.170 -0.006 0.000 0.288 24 I C -1.470 174.933 176.117 0.477 0.000 1.048 24 I CA -0.674 60.752 61.300 0.210 0.000 1.062 24 I CB 2.419 40.472 38.000 0.089 0.000 1.238 24 I HN 0.388 nan 8.210 nan 0.000 0.426 25 F N 5.776 125.987 119.950 0.435 0.000 2.460 25 F HA 0.396 4.919 4.527 -0.006 0.000 0.341 25 F C 0.117 176.109 175.800 0.319 0.000 1.130 25 F CA -0.614 57.556 58.000 0.284 0.000 0.962 25 F CB 0.725 39.741 39.000 0.027 0.000 1.171 25 F HN 0.522 nan 8.300 nan 0.000 0.436 26 D N 4.484 124.752 120.400 -0.219 0.000 2.708 26 D HA -0.177 4.460 4.640 -0.006 0.000 0.236 26 D C 1.271 177.720 176.300 0.248 0.000 1.146 26 D CA 1.762 55.726 54.000 -0.061 0.000 0.662 26 D CB -1.161 39.587 40.800 -0.087 0.000 1.059 26 D HN 1.225 nan 8.370 nan 0.000 0.428 27 G N -0.778 108.170 108.800 0.247 0.000 2.179 27 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.260 27 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.260 27 G C 0.170 175.330 174.900 0.433 0.000 0.977 27 G CA 0.487 45.803 45.100 0.360 0.000 0.641 27 G HN 0.507 nan 8.290 nan 0.000 0.533 28 Q N 0.183 120.226 119.800 0.405 0.000 2.290 28 Q HA 0.416 4.753 4.340 -0.006 0.000 0.259 28 Q C -0.371 175.830 176.000 0.334 0.000 0.941 28 Q CA -0.870 55.118 55.803 0.307 0.000 0.912 28 Q CB 1.234 30.146 28.738 0.291 0.000 1.244 28 Q HN 0.450 nan 8.270 nan 0.000 0.441 29 H N 3.530 122.639 119.070 0.065 0.000 3.015 29 H HA 0.063 4.615 4.556 -0.006 0.000 0.268 29 H C -0.296 174.978 175.328 -0.090 0.000 1.113 29 H CA -0.473 55.547 56.048 -0.046 0.000 1.479 29 H CB -0.088 29.600 29.762 -0.124 0.000 1.493 29 H HN 0.650 nan 8.280 nan 0.000 0.486 30 F N 3.564 123.346 119.950 -0.280 0.000 2.727 30 F HA 0.355 4.878 4.527 -0.006 0.000 0.302 30 F C -0.884 174.684 175.800 -0.387 0.000 1.107 30 F CA -0.882 56.788 58.000 -0.551 0.000 1.277 30 F CB 0.185 38.765 39.000 -0.701 0.000 1.079 30 F HN 0.322 nan 8.300 nan 0.000 0.594 31 F N 1.173 120.496 119.950 -1.044 0.000 2.578 31 F HA 0.733 5.256 4.527 -0.006 0.000 0.311 31 F C -1.196 174.445 175.800 -0.264 0.000 1.094 31 F CA -0.571 57.045 58.000 -0.640 0.000 0.923 31 F CB 2.114 40.658 39.000 -0.760 0.000 1.230 31 F HN -0.179 nan 8.300 nan 0.000 0.450 32 T N 4.829 118.617 114.554 -1.277 0.000 2.952 32 T HA 0.335 4.681 4.350 -0.006 0.000 0.305 32 T C -2.304 171.786 174.700 -1.016 0.000 1.064 32 T CA -0.454 61.145 62.100 -0.836 0.000 1.008 32 T CB 1.215 69.868 68.868 -0.358 0.000 1.078 32 T HN 0.523 nan 8.240 nan 0.000 0.459 33 Y N 3.100 123.026 120.300 -0.623 0.000 2.361 33 Y HA 0.678 5.224 4.550 -0.006 0.000 0.337 33 Y C -0.887 174.923 175.900 -0.150 0.000 0.965 33 Y CA -0.796 57.120 58.100 -0.306 0.000 1.091 33 Y CB 1.184 39.620 38.460 -0.040 0.000 1.182 33 Y HN 0.848 nan 8.280 nan 0.000 0.450 34 H N 4.250 122.708 119.070 -1.021 0.000 2.768 34 H HA 0.812 5.365 4.556 -0.006 0.000 0.371 34 H C -1.983 172.769 175.328 -0.960 0.000 1.151 34 H CA -0.705 54.869 56.048 -0.791 0.000 1.165 34 H CB 2.062 31.545 29.762 -0.466 0.000 1.722 34 H HN 0.703 nan 8.280 nan 0.000 0.543 35 V N 3.999 123.098 119.914 -1.359 0.000 3.108 35 V HA 0.341 4.457 4.120 -0.006 0.000 0.287 35 V C -1.911 173.526 176.094 -1.095 0.000 1.436 35 V CA -0.382 61.265 62.300 -1.089 0.000 1.001 35 V CB 2.239 33.461 31.823 -1.001 0.000 1.141 35 V HN 0.957 nan 8.190 nan 0.000 0.443 36 Q N 2.532 121.926 119.800 -0.677 0.000 2.397 36 Q HA 0.484 4.821 4.340 -0.006 0.000 0.275 36 Q C 0.430 176.374 176.000 -0.094 0.000 1.090 36 Q CA -0.477 55.111 55.803 -0.358 0.000 0.809 36 Q CB 2.333 30.944 28.738 -0.212 0.000 1.362 36 Q HN 0.778 nan 8.270 nan 0.000 0.431 37 S N 0.431 116.220 115.700 0.148 0.000 2.370 37 S HA -0.183 4.284 4.470 -0.006 0.000 0.226 37 S C 1.651 176.236 174.600 -0.026 0.000 1.033 37 S CA 1.897 60.204 58.200 0.178 0.000 1.011 37 S CB -0.035 63.216 63.200 0.084 0.000 0.852 37 S HN 0.711 nan 8.310 nan 0.000 0.457 38 S N 1.371 116.978 115.700 -0.154 0.000 2.377 38 S HA -0.123 4.344 4.470 -0.006 0.000 0.224 38 S C 1.104 175.653 174.600 -0.086 0.000 1.042 38 S CA 1.139 59.225 58.200 -0.189 0.000 1.086 38 S CB -0.485 62.595 63.200 -0.200 0.000 0.995 38 S HN 0.489 nan 8.310 nan 0.000 0.428 39 D N -0.101 120.257 120.400 -0.071 0.000 2.511 39 D HA 0.455 5.091 4.640 -0.006 0.000 0.283 39 D C 0.863 177.141 176.300 -0.036 0.000 1.198 39 D CA -0.265 53.705 54.000 -0.050 0.000 1.097 39 D CB 0.873 41.637 40.800 -0.060 0.000 1.160 39 D HN 0.172 nan 8.370 nan 0.000 0.589 40 K N -1.999 118.378 120.400 -0.037 0.000 1.305 40 K HA 0.065 4.381 4.320 -0.006 0.000 0.090 40 K C 0.876 177.474 176.600 -0.003 0.000 2.287 40 K CA 0.551 56.831 56.287 -0.012 0.000 0.971 40 K CB -0.654 31.897 32.500 0.085 0.000 2.508 40 K HN 0.205 nan 8.250 nan 0.000 0.327 41 A N 0.589 123.404 122.820 -0.008 0.000 1.903 41 A HA 0.091 4.408 4.320 -0.006 0.000 0.213 41 A C 1.459 179.032 177.584 -0.018 0.000 1.185 41 A CA 1.414 53.450 52.037 -0.001 0.000 0.628 41 A CB -0.123 18.877 19.000 0.000 0.000 0.830 41 A HN 0.135 nan 8.150 nan 0.000 0.446 42 S N 1.339 117.016 115.700 -0.038 0.000 2.881 42 S HA 0.085 4.552 4.470 -0.006 0.000 0.228 42 S C 0.829 175.380 174.600 -0.082 0.000 0.965 42 S CA 0.412 58.583 58.200 -0.048 0.000 0.998 42 S CB -0.889 62.282 63.200 -0.047 0.000 0.795 42 S HN 0.692 nan 8.310 nan 0.000 0.518 43 S N 2.528 118.175 115.700 -0.088 0.000 2.562 43 S HA 0.340 4.807 4.470 -0.006 0.000 0.281 43 S C 0.016 174.551 174.600 -0.109 0.000 1.333 43 S CA -0.772 57.332 58.200 -0.161 0.000 1.052 43 S CB 0.542 63.696 63.200 -0.076 0.000 0.884 43 S HN 0.636 nan 8.310 nan 0.000 0.506 44 R N 0.859 121.235 120.500 -0.207 0.000 2.837 44 R HA 0.820 5.157 4.340 -0.006 0.000 0.271 44 R C -1.433 174.808 176.300 -0.098 0.000 0.993 44 R CA -1.190 54.840 56.100 -0.117 0.000 0.931 44 R CB 1.739 31.963 30.300 -0.126 0.000 1.206 44 R HN 0.735 nan 8.270 nan 0.000 0.474 45 A N 2.292 125.108 122.820 -0.007 0.000 2.411 45 A HA 0.554 4.870 4.320 -0.006 0.000 0.285 45 A C -1.586 175.964 177.584 -0.056 0.000 1.129 45 A CA -0.857 51.189 52.037 0.014 0.000 0.736 45 A CB 0.897 20.047 19.000 0.250 0.000 1.186 45 A HN 0.820 nan 8.150 nan 0.000 0.445 46 N N 0.457 119.015 118.700 -0.236 0.000 2.240 46 N HA 0.642 5.379 4.740 -0.006 0.000 0.302 46 N C 0.093 175.489 175.510 -0.189 0.000 1.106 46 N CA -0.196 52.753 53.050 -0.168 0.000 0.778 46 N CB 1.836 40.201 38.487 -0.204 0.000 1.431 46 N HN 0.731 nan 8.380 nan 0.000 0.479 47 G N -1.193 107.549 108.800 -0.097 0.000 2.444 47 G HA2 0.388 4.345 3.960 -0.006 0.000 0.268 47 G HA3 0.388 4.345 3.960 -0.006 0.000 0.268 47 G C 0.346 175.080 174.900 -0.277 0.000 1.203 47 G CA -0.356 44.665 45.100 -0.132 0.000 0.835 47 G HN 0.621 nan 8.290 nan 0.000 0.543 48 T N -0.911 113.394 114.554 -0.415 0.000 3.288 48 T HA 0.497 4.843 4.350 -0.006 0.000 0.293 48 T C 0.128 174.541 174.700 -0.479 0.000 1.008 48 T CA -0.261 61.545 62.100 -0.490 0.000 0.929 48 T CB -0.351 68.048 68.868 -0.782 0.000 1.152 48 T HN 0.426 nan 8.240 nan 0.000 0.517 49 I N 0.733 121.018 120.570 -0.475 0.000 2.913 49 I HA 0.406 4.573 4.170 -0.006 0.000 0.302 49 I C 1.294 177.157 176.117 -0.422 0.000 1.246 49 I CA -0.552 60.463 61.300 -0.476 0.000 1.010 49 I CB 2.146 39.761 38.000 -0.643 0.000 1.259 49 I HN 0.112 nan 8.210 nan 0.000 0.434 50 S N 5.822 121.372 115.700 -0.249 0.000 2.387 50 S HA -0.188 4.279 4.470 -0.006 0.000 0.230 50 S C 1.605 176.192 174.600 -0.022 0.000 1.035 50 S CA 1.508 59.644 58.200 -0.108 0.000 1.014 50 S CB -0.504 62.683 63.200 -0.022 0.000 0.836 50 S HN 0.858 nan 8.310 nan 0.000 0.466 51 W N 0.028 121.312 121.300 -0.026 0.000 2.611 51 W HA 0.186 4.842 4.660 -0.006 0.000 0.251 51 W C 1.367 177.856 176.519 -0.049 0.000 1.265 51 W CA 0.093 57.442 57.345 0.008 0.000 1.295 51 W CB -0.798 28.691 29.460 0.048 0.000 1.129 51 W HN 0.225 nan 8.180 nan 0.000 0.630 52 M N 1.401 120.859 119.600 -0.236 0.000 2.557 52 M HA -0.004 4.473 4.480 -0.006 0.000 0.259 52 M C 2.358 178.596 176.300 -0.103 0.000 1.086 52 M CA 1.202 56.352 55.300 -0.250 0.000 1.096 52 M CB -1.201 31.171 32.600 -0.380 0.000 1.424 52 M HN 0.165 nan 8.290 nan 0.000 0.488 53 A N 1.053 123.849 122.820 -0.039 0.000 1.897 53 A HA -0.162 4.154 4.320 -0.006 0.000 0.215 53 A C 1.866 179.476 177.584 0.043 0.000 1.181 53 A CA 1.711 53.749 52.037 0.002 0.000 0.620 53 A CB -0.895 18.114 19.000 0.015 0.000 0.821 53 A HN 0.639 nan 8.150 nan 0.000 0.443 54 N N 0.041 118.803 118.700 0.104 0.000 2.166 54 N HA -0.106 4.630 4.740 -0.006 0.000 0.186 54 N C 1.507 177.033 175.510 0.028 0.000 1.019 54 N CA 1.198 54.365 53.050 0.195 0.000 0.856 54 N CB -0.280 38.480 38.487 0.455 0.000 0.993 54 N HN 0.247 nan 8.380 nan 0.000 0.426 55 V N 0.820 120.560 119.914 -0.289 0.000 2.295 55 V HA -0.228 3.888 4.120 -0.006 0.000 0.246 55 V C 2.367 178.412 176.094 -0.083 0.000 1.049 55 V CA 1.654 63.644 62.300 -0.517 0.000 1.024 55 V CB -0.535 30.980 31.823 -0.513 0.000 0.648 55 V HN 0.280 nan 8.190 nan 0.000 0.447 56 S N -0.330 115.348 115.700 -0.036 0.000 2.382 56 S HA -0.144 4.322 4.470 -0.006 0.000 0.228 56 S C 2.157 176.819 174.600 0.103 0.000 1.027 56 S CA 1.358 59.604 58.200 0.076 0.000 0.991 56 S CB -0.405 62.838 63.200 0.072 0.000 0.823 56 S HN 0.646 nan 8.310 nan 0.000 0.469 57 A N 0.869 123.737 122.820 0.080 0.000 1.972 57 A HA 0.169 4.486 4.320 -0.006 0.000 0.219 57 A C 2.166 179.791 177.584 0.067 0.000 1.169 57 A CA 1.610 53.693 52.037 0.077 0.000 0.635 57 A CB -0.651 18.397 19.000 0.079 0.000 0.810 57 A HN 0.519 nan 8.150 nan 0.000 0.446 58 A N -2.449 120.420 122.820 0.080 0.000 2.081 58 A HA 0.336 4.652 4.320 -0.006 0.000 0.214 58 A C 0.334 177.764 177.584 -0.258 0.000 1.158 58 A CA 0.424 52.439 52.037 -0.036 0.000 0.724 58 A CB -0.070 18.993 19.000 0.105 0.000 0.826 58 A HN 0.464 nan 8.150 nan 0.000 0.463 59 Y N -1.149 119.216 120.300 0.108 0.000 2.628 59 Y HA 0.331 4.878 4.550 -0.006 0.000 0.354 59 Y C -2.151 173.847 175.900 0.163 0.000 1.061 59 Y CA -2.031 56.167 58.100 0.163 0.000 1.251 59 Y CB 1.086 39.696 38.460 0.250 0.000 1.098 59 Y HN 0.134 nan 8.280 nan 0.000 0.626 60 P HA -0.164 nan 4.420 nan 0.000 0.218 60 P C 1.197 178.609 177.300 0.186 0.000 1.146 60 P CA 1.801 65.000 63.100 0.166 0.000 0.813 60 P CB 0.220 31.984 31.700 0.108 0.000 0.778 61 T N -6.301 108.386 114.554 0.221 0.000 3.215 61 T HA 0.121 4.468 4.350 -0.006 0.000 0.271 61 T C 1.232 176.056 174.700 0.206 0.000 1.012 61 T CA -0.537 61.672 62.100 0.182 0.000 0.899 61 T CB -1.006 67.946 68.868 0.139 0.000 1.089 61 T HN -0.011 nan 8.240 nan 0.000 0.552 62 Y N 2.055 122.443 120.300 0.146 0.000 2.114 62 Y HA 0.067 4.613 4.550 -0.006 0.000 0.284 62 Y C 1.818 177.749 175.900 0.051 0.000 1.143 62 Y CA 1.294 59.447 58.100 0.089 0.000 1.135 62 Y CB -0.299 38.225 38.460 0.108 0.000 0.980 62 Y HN 0.212 nan 8.280 nan 0.000 0.499 63 L N -0.106 121.276 121.223 0.266 0.000 2.083 63 L HA -0.218 4.118 4.340 -0.006 0.000 0.209 63 L C 1.972 178.892 176.870 0.083 0.000 1.083 63 L CA 1.430 56.382 54.840 0.187 0.000 0.752 63 L CB -0.593 41.610 42.059 0.239 0.000 0.899 63 L HN 0.272 nan 8.230 nan 0.000 0.433 64 D N -0.011 120.432 120.400 0.072 0.000 2.144 64 D HA -0.109 4.527 4.640 -0.006 0.000 0.200 64 D C 2.061 178.362 176.300 0.001 0.000 0.978 64 D CA 1.384 55.413 54.000 0.049 0.000 0.833 64 D CB -0.173 40.661 40.800 0.057 0.000 0.961 64 D HN 0.324 nan 8.370 nan 0.000 0.470 65 G N 1.290 110.062 108.800 -0.046 0.000 2.453 65 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.215 65 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.215 65 G C 1.498 176.293 174.900 -0.175 0.000 1.201 65 G CA 0.467 45.504 45.100 -0.106 0.000 0.784 65 G HN 0.127 nan 8.290 nan 0.000 0.545 66 E N 0.306 120.328 120.200 -0.296 0.000 2.097 66 E HA -0.168 4.179 4.350 -0.006 0.000 0.196 66 E C 2.394 178.925 176.600 -0.114 0.000 1.000 66 E CA 0.743 56.958 56.400 -0.308 0.000 0.804 66 E CB -0.334 29.103 29.700 -0.438 0.000 0.740 66 E HN 0.452 nan 8.360 nan 0.000 0.454 67 R N 0.401 120.910 120.500 0.016 0.000 2.120 67 R HA -0.065 4.272 4.340 -0.006 0.000 0.234 67 R C 2.128 178.424 176.300 -0.007 0.000 1.123 67 R CA 1.188 57.347 56.100 0.099 0.000 0.975 67 R CB -0.072 30.326 30.300 0.164 0.000 0.866 67 R HN 0.138 nan 8.270 nan 0.000 0.446 68 A N 1.105 123.906 122.820 -0.032 0.000 1.929 68 A HA -0.102 4.214 4.320 -0.006 0.000 0.216 68 A C 1.914 179.448 177.584 -0.083 0.000 1.176 68 A CA 1.110 53.129 52.037 -0.031 0.000 0.628 68 A CB -0.171 18.816 19.000 -0.022 0.000 0.816 68 A HN 0.266 nan 8.150 nan 0.000 0.444 69 K N -0.630 119.685 120.400 -0.142 0.000 2.057 69 K HA -0.080 4.236 4.320 -0.006 0.000 0.206 69 K C 2.144 178.604 176.600 -0.233 0.000 1.050 69 K CA 1.050 57.237 56.287 -0.166 0.000 0.935 69 K CB -0.399 31.979 32.500 -0.204 0.000 0.715 69 K HN 0.454 nan 8.250 nan 0.000 0.439 70 G N 1.884 110.406 108.800 -0.464 0.000 2.421 70 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.216 70 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.216 70 G C 1.038 175.639 174.900 -0.498 0.000 1.171 70 G CA 0.957 45.438 45.100 -1.033 0.000 0.775 70 G HN 0.175 nan 8.290 nan 0.000 0.543 71 D N 0.203 120.509 120.400 -0.157 0.000 2.133 71 D HA -0.098 4.539 4.640 -0.006 0.000 0.195 71 D C 2.453 178.839 176.300 0.143 0.000 0.997 71 D CA 0.569 54.660 54.000 0.151 0.000 0.840 71 D CB -0.246 40.632 40.800 0.129 0.000 0.947 71 D HN 0.246 nan 8.370 nan 0.000 0.452 72 L N 0.155 121.404 121.223 0.044 0.000 2.027 72 L HA -0.161 4.175 4.340 -0.006 0.000 0.206 72 L C 2.079 178.996 176.870 0.079 0.000 1.074 72 L CA 0.823 55.690 54.840 0.045 0.000 0.745 72 L CB -0.184 41.875 42.059 0.000 0.000 0.898 72 L HN -0.034 nan 8.230 nan 0.000 0.433 73 I N -1.051 119.570 120.570 0.086 0.000 2.208 73 I HA -0.330 3.837 4.170 -0.006 0.000 0.245 73 I C 2.290 178.578 176.117 0.284 0.000 1.097 73 I CA 1.342 62.744 61.300 0.170 0.000 1.363 73 I CB -1.181 36.949 38.000 0.216 0.000 1.051 73 I HN 0.190 nan 8.210 nan 0.000 0.413 74 F N 1.562 121.608 119.950 0.161 0.000 2.171 74 F HA -0.235 4.289 4.527 -0.006 0.000 0.300 74 F C 2.360 178.240 175.800 0.132 0.000 1.090 74 F CA 1.763 59.884 58.000 0.201 0.000 1.293 74 F CB -0.786 38.350 39.000 0.227 0.000 1.013 74 F HN 0.192 nan 8.300 nan 0.000 0.486 75 N N -0.107 118.611 118.700 0.031 0.000 2.043 75 N HA -0.285 4.451 4.740 -0.006 0.000 0.193 75 N C 1.961 177.405 175.510 -0.110 0.000 1.037 75 N CA 1.633 54.621 53.050 -0.103 0.000 0.851 75 N CB -0.357 38.121 38.487 -0.014 0.000 1.027 75 N HN 0.323 nan 8.380 nan 0.000 0.422 76 Q N -0.238 119.540 119.800 -0.036 0.000 2.124 76 Q HA -0.076 4.260 4.340 -0.006 0.000 0.202 76 Q C 1.733 177.699 176.000 -0.057 0.000 0.977 76 Q CA 2.005 57.779 55.803 -0.049 0.000 0.850 76 Q CB -0.650 28.068 28.738 -0.034 0.000 0.901 76 Q HN 0.340 nan 8.270 nan 0.000 0.429 77 T N 0.491 115.051 114.554 0.011 0.000 2.746 77 T HA -0.156 4.190 4.350 -0.006 0.000 0.267 77 T C 1.404 176.098 174.700 -0.009 0.000 1.039 77 T CA 1.473 63.618 62.100 0.075 0.000 1.142 77 T CB -0.219 68.883 68.868 0.389 0.000 0.866 77 T HN 0.438 nan 8.240 nan 0.000 0.444 78 E N 0.800 120.877 120.200 -0.205 0.000 2.118 78 E HA -0.175 4.171 4.350 -0.006 0.000 0.195 78 E C 2.543 179.108 176.600 -0.059 0.000 0.992 78 E CA 1.059 57.335 56.400 -0.206 0.000 0.804 78 E CB -0.041 29.411 29.700 -0.413 0.000 0.741 78 E HN 0.600 nan 8.360 nan 0.000 0.458 79 Q N 0.132 119.884 119.800 -0.080 0.000 2.046 79 Q HA -0.115 4.222 4.340 -0.006 0.000 0.200 79 Q C 1.962 177.926 176.000 -0.060 0.000 0.975 79 Q CA 0.887 56.655 55.803 -0.059 0.000 0.836 79 Q CB -0.133 28.560 28.738 -0.075 0.000 0.896 79 Q HN 0.235 nan 8.270 nan 0.000 0.428 80 N N 1.057 119.710 118.700 -0.078 0.000 2.149 80 N HA -0.121 4.615 4.740 -0.006 0.000 0.188 80 N C 1.938 177.408 175.510 -0.067 0.000 1.019 80 N CA 1.009 53.993 53.050 -0.110 0.000 0.857 80 N CB -0.271 38.118 38.487 -0.164 0.000 0.997 80 N HN 0.218 nan 8.380 nan 0.000 0.426 81 L N 0.246 121.499 121.223 0.050 0.000 2.005 81 L HA -0.119 4.218 4.340 -0.006 0.000 0.207 81 L C 2.343 179.205 176.870 -0.013 0.000 1.072 81 L CA 0.664 55.597 54.840 0.155 0.000 0.744 81 L CB -0.597 41.692 42.059 0.384 0.000 0.895 81 L HN 0.116 nan 8.230 nan 0.000 0.433 82 L N 0.058 121.307 121.223 0.044 0.000 2.081 82 L HA -0.240 4.097 4.340 -0.006 0.000 0.212 82 L C 2.495 179.268 176.870 -0.163 0.000 1.080 82 L CA 1.827 56.639 54.840 -0.047 0.000 0.754 82 L CB -0.493 41.612 42.059 0.077 0.000 0.893 82 L HN 0.250 nan 8.230 nan 0.000 0.433 83 E N -0.513 119.604 120.200 -0.138 0.000 2.107 83 E HA -0.174 4.172 4.350 -0.006 0.000 0.191 83 E C 2.274 178.716 176.600 -0.264 0.000 0.982 83 E CA 1.408 57.711 56.400 -0.162 0.000 0.809 83 E CB -0.241 29.390 29.700 -0.114 0.000 0.756 83 E HN 0.555 nan 8.360 nan 0.000 0.459 84 L N 0.891 121.890 121.223 -0.375 0.000 2.131 84 L HA -0.122 4.214 4.340 -0.006 0.000 0.206 84 L C 2.618 179.056 176.870 -0.720 0.000 1.087 84 L CA 0.766 55.198 54.840 -0.680 0.000 0.767 84 L CB -0.214 41.161 42.059 -1.140 0.000 0.917 84 L HN 0.066 nan 8.230 nan 0.000 0.441 85 E N 1.293 121.211 120.200 -0.469 0.000 2.077 85 E HA -0.202 4.145 4.350 -0.006 0.000 0.193 85 E C 2.027 178.505 176.600 -0.204 0.000 0.989 85 E CA 1.568 57.816 56.400 -0.254 0.000 0.800 85 E CB -0.222 29.079 29.700 -0.664 0.000 0.746 85 E HN 0.421 nan 8.360 nan 0.000 0.452 86 I N 0.196 120.616 120.570 -0.249 0.000 2.202 86 I HA -0.229 3.937 4.170 -0.006 0.000 0.242 86 I C 2.372 178.358 176.117 -0.217 0.000 1.091 86 I CA 1.196 62.388 61.300 -0.180 0.000 1.368 86 I CB -0.383 37.526 38.000 -0.152 0.000 1.058 86 I HN 0.216 nan 8.210 nan 0.000 0.410 87 A N 0.473 123.089 122.820 -0.339 0.000 1.898 87 A HA -0.013 4.303 4.320 -0.006 0.000 0.214 87 A C 2.175 179.521 177.584 -0.397 0.000 1.183 87 A CA 1.174 52.902 52.037 -0.515 0.000 0.622 87 A CB -0.447 17.952 19.000 -1.003 0.000 0.824 87 A HN 0.390 nan 8.150 nan 0.000 0.444 88 L N -1.886 119.153 121.223 -0.307 0.000 2.470 88 L HA 0.332 4.669 4.340 -0.006 0.000 0.219 88 L C 1.487 178.510 176.870 0.256 0.000 1.071 88 L CA 0.302 55.132 54.840 -0.016 0.000 0.850 88 L CB -0.888 41.134 42.059 -0.063 0.000 1.040 88 L HN 0.589 nan 8.230 nan 0.000 0.475 89 G N 0.661 109.584 108.800 0.206 0.000 2.697 89 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.240 89 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.240 89 G C -0.787 174.531 174.900 0.697 0.000 1.346 89 G CA 0.192 45.478 45.100 0.311 0.000 0.887 89 G HN 0.425 nan 8.290 nan 0.000 0.569 90 Y N -3.079 117.347 120.300 0.211 0.000 2.625 90 Y HA 0.876 5.422 4.550 -0.006 0.000 0.338 90 Y C 0.800 176.557 175.900 -0.239 0.000 1.123 90 Y CA -1.054 57.119 58.100 0.121 0.000 1.046 90 Y CB 0.912 39.377 38.460 0.008 0.000 1.299 90 Y HN 0.480 nan 8.280 nan 0.000 0.464 91 R N 0.242 120.565 120.500 -0.295 0.000 2.191 91 R HA 0.266 4.602 4.340 -0.006 0.000 0.196 91 R C 0.820 177.074 176.300 -0.077 0.000 0.991 91 R CA 1.055 56.899 56.100 -0.427 0.000 1.075 91 R CB -0.059 29.834 30.300 -0.677 0.000 1.040 91 R HN 0.820 nan 8.270 nan 0.000 0.526 92 S N -0.270 115.537 115.700 0.177 0.000 2.807 92 S HA 0.158 4.624 4.470 -0.006 0.000 0.247 92 S C 0.312 175.067 174.600 0.257 0.000 1.078 92 S CA -0.138 58.175 58.200 0.188 0.000 0.867 92 S CB 1.226 64.497 63.200 0.119 0.000 0.797 92 S HN 0.165 nan 8.310 nan 0.000 0.515 93 Q N 1.286 121.179 119.800 0.156 0.000 2.352 93 Q HA 0.281 4.618 4.340 -0.006 0.000 0.270 93 Q C -1.713 173.970 176.000 -0.529 0.000 1.006 93 Q CA -0.382 55.283 55.803 -0.229 0.000 0.880 93 Q CB 1.524 30.177 28.738 -0.142 0.000 1.392 93 Q HN 0.257 nan 8.270 nan 0.000 0.401 94 S N 1.814 116.992 115.700 -0.869 0.000 3.919 94 S HA 0.451 4.917 4.470 -0.006 0.000 0.245 94 S C -0.045 174.324 174.600 -0.385 0.000 1.344 94 S CA -0.444 57.325 58.200 -0.718 0.000 0.896 94 S CB -0.604 62.420 63.200 -0.292 0.000 1.557 94 S HN 0.420 nan 8.310 nan 0.000 0.468 95 V N 1.086 120.636 119.914 -0.607 0.000 2.656 95 V HA 0.713 4.830 4.120 -0.006 0.000 0.307 95 V C -0.525 175.453 176.094 -0.193 0.000 1.051 95 V CA -1.194 60.985 62.300 -0.202 0.000 0.893 95 V CB 1.406 33.168 31.823 -0.102 0.000 0.999 95 V HN 0.571 nan 8.190 nan 0.000 0.426 96 L N 4.356 125.767 121.223 0.314 0.000 2.296 96 L HA 0.867 5.203 4.340 -0.006 0.000 0.286 96 L C 0.275 177.488 176.870 0.573 0.000 1.023 96 L CA 0.275 55.478 54.840 0.605 0.000 0.812 96 L CB 1.826 44.339 42.059 0.756 0.000 1.223 96 L HN 1.035 nan 8.230 nan 0.000 0.421 97 T N 1.714 116.558 114.554 0.485 0.000 2.809 97 T HA 0.692 5.038 4.350 -0.006 0.000 0.284 97 T C -0.886 174.071 174.700 0.428 0.000 0.992 97 T CA -0.504 61.811 62.100 0.359 0.000 0.957 97 T CB 0.548 69.530 68.868 0.191 0.000 0.942 97 T HN 0.724 nan 8.240 nan 0.000 0.439 98 W N 1.211 122.519 121.300 0.013 0.000 3.031 98 W HA 0.822 5.479 4.660 -0.006 0.000 0.337 98 W C -1.177 175.309 176.519 -0.055 0.000 1.187 98 W CA -1.039 56.148 57.345 -0.262 0.000 1.166 98 W CB 1.500 30.385 29.460 -0.958 0.000 1.437 98 W HN 0.779 nan 8.180 nan 0.000 0.551 99 T N 1.017 115.601 114.554 0.051 0.000 2.885 99 T HA 0.511 4.858 4.350 -0.006 0.000 0.322 99 T C -1.940 172.893 174.700 0.221 0.000 1.387 99 T CA -0.646 61.522 62.100 0.115 0.000 1.041 99 T CB 0.901 69.872 68.868 0.172 0.000 1.287 99 T HN 0.911 nan 8.240 nan 0.000 0.491 100 H N 0.282 119.585 119.070 0.389 0.000 2.806 100 H HA 0.858 5.410 4.556 -0.006 0.000 0.367 100 H C -0.856 174.741 175.328 0.449 0.000 1.136 100 H CA -0.853 55.433 56.048 0.396 0.000 1.178 100 H CB 1.425 31.443 29.762 0.427 0.000 1.718 100 H HN 0.559 nan 8.280 nan 0.000 0.540 101 E N 1.496 122.042 120.200 0.578 0.000 2.317 101 E HA 0.530 4.876 4.350 -0.006 0.000 0.270 101 E C -1.400 175.436 176.600 0.393 0.000 0.885 101 E CA -1.147 55.526 56.400 0.454 0.000 0.760 101 E CB 2.516 32.428 29.700 0.355 0.000 1.227 101 E HN 0.678 nan 8.360 nan 0.000 0.434 102 c N 3.368 122.170 118.600 0.336 0.000 2.322 102 c HA 0.510 5.076 4.570 -0.006 0.000 0.324 102 c C -0.875 173.301 174.090 0.144 0.000 1.249 102 c CA -0.704 55.788 56.329 0.272 0.000 1.453 102 c CB -0.414 42.297 42.510 0.335 0.000 2.145 102 c HN 0.593 nan 8.230 nan 0.000 0.466 103 N N 2.271 120.943 118.700 -0.047 0.000 2.400 103 N HA 0.705 5.442 4.740 -0.006 0.000 0.288 103 N C -0.215 175.204 175.510 -0.153 0.000 1.024 103 N CA 0.120 53.113 53.050 -0.094 0.000 0.894 103 N CB 1.890 40.287 38.487 -0.150 0.000 1.173 103 N HN 0.788 nan 8.380 nan 0.000 0.487 104 T N -2.169 112.379 114.554 -0.009 0.000 2.865 104 T HA 0.665 5.011 4.350 -0.006 0.000 0.294 104 T C 0.157 174.867 174.700 0.016 0.000 1.119 104 T CA -0.849 61.271 62.100 0.033 0.000 1.007 104 T CB 0.937 69.906 68.868 0.168 0.000 1.225 104 T HN 0.364 nan 8.240 nan 0.000 0.515 105 T N -0.968 113.599 114.554 0.021 0.000 2.824 105 T HA 0.421 4.768 4.350 -0.006 0.000 0.277 105 T C 1.113 175.812 174.700 -0.003 0.000 0.975 105 T CA -0.539 61.547 62.100 -0.023 0.000 0.966 105 T CB 0.667 69.528 68.868 -0.012 0.000 1.054 105 T HN 0.685 nan 8.240 nan 0.000 0.533 106 E N 1.234 121.386 120.200 -0.081 0.000 2.086 106 E HA -0.207 4.140 4.350 -0.006 0.000 0.200 106 E C 1.844 178.509 176.600 0.108 0.000 1.012 106 E CA 1.779 58.140 56.400 -0.064 0.000 0.812 106 E CB -0.218 29.440 29.700 -0.071 0.000 0.743 106 E HN 0.765 nan 8.360 nan 0.000 0.453 107 N N -0.240 118.497 118.700 0.063 0.000 2.567 107 N HA -0.028 4.708 4.740 -0.006 0.000 0.195 107 N C 0.946 176.506 175.510 0.083 0.000 1.242 107 N CA 0.996 54.086 53.050 0.067 0.000 0.884 107 N CB 0.612 39.119 38.487 0.033 0.000 1.007 107 N HN 0.292 nan 8.380 nan 0.000 0.450 108 G N 0.162 109.042 108.800 0.133 0.000 2.176 108 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.253 108 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.253 108 G C 0.036 175.008 174.900 0.120 0.000 0.979 108 G CA 0.364 45.544 45.100 0.133 0.000 0.641 108 G HN 0.757 nan 8.290 nan 0.000 0.530 109 S N -0.010 115.750 115.700 0.100 0.000 2.545 109 S HA 0.602 5.068 4.470 -0.006 0.000 0.275 109 S C 0.099 174.785 174.600 0.142 0.000 1.299 109 S CA -0.592 57.677 58.200 0.115 0.000 1.048 109 S CB 1.497 64.747 63.200 0.083 0.000 0.938 109 S HN 1.175 nan 8.310 nan 0.000 0.496 110 F N 3.804 123.781 119.950 0.045 0.000 2.571 110 F HA 0.189 4.713 4.527 -0.006 0.000 0.390 110 F C 0.852 176.677 175.800 0.042 0.000 1.043 110 F CA 0.182 58.211 58.000 0.049 0.000 1.164 110 F CB 0.255 39.277 39.000 0.037 0.000 1.049 110 F HN 0.460 nan 8.300 nan 0.000 0.552 111 V N 5.447 125.030 119.914 -0.552 0.000 2.690 111 V HA 0.415 4.532 4.120 -0.006 0.000 0.240 111 V C 0.726 176.437 176.094 -0.638 0.000 1.078 111 V CA 0.868 62.931 62.300 -0.395 0.000 1.102 111 V CB -0.031 31.657 31.823 -0.225 0.000 0.800 111 V HN 0.911 nan 8.190 nan 0.000 0.479 112 A N -1.287 120.927 122.820 -1.011 0.000 2.612 112 A HA 0.812 5.128 4.320 -0.006 0.000 0.293 112 A C -0.465 176.849 177.584 -0.451 0.000 1.075 112 A CA 0.134 51.791 52.037 -0.633 0.000 0.680 112 A CB 1.493 20.365 19.000 -0.213 0.000 1.279 112 A HN 0.440 nan 8.150 nan 0.000 0.411 113 G N -1.132 107.744 108.800 0.126 0.000 2.642 113 G HA2 0.706 4.662 3.960 -0.006 0.000 0.293 113 G HA3 0.706 4.662 3.960 -0.006 0.000 0.293 113 G C -1.854 173.246 174.900 0.333 0.000 1.341 113 G CA -0.557 44.753 45.100 0.350 0.000 0.916 113 G HN 1.735 nan 8.290 nan 0.000 0.474 114 Y N -0.305 120.105 120.300 0.184 0.000 2.474 114 Y HA 0.611 5.158 4.550 -0.006 0.000 0.326 114 Y C -1.402 174.618 175.900 0.200 0.000 1.160 114 Y CA -0.846 57.339 58.100 0.141 0.000 1.056 114 Y CB 2.119 40.654 38.460 0.125 0.000 1.330 114 Y HN 0.699 nan 8.280 nan 0.000 0.447 115 E N 3.500 123.296 120.200 -0.674 0.000 2.275 115 E HA 0.741 5.087 4.350 -0.006 0.000 0.270 115 E C -1.369 174.793 176.600 -0.730 0.000 0.882 115 E CA -0.896 55.262 56.400 -0.402 0.000 0.758 115 E CB 1.969 31.675 29.700 0.010 0.000 1.195 115 E HN 0.990 nan 8.360 nan 0.000 0.419 116 G N 2.727 111.304 108.800 -0.372 0.000 2.706 116 G HA2 0.621 4.578 3.960 -0.006 0.000 0.297 116 G HA3 0.621 4.578 3.960 -0.006 0.000 0.297 116 G C -1.730 173.234 174.900 0.107 0.000 1.403 116 G CA -0.557 44.541 45.100 -0.003 0.000 0.954 116 G HN 0.305 nan 8.290 nan 0.000 0.500 117 F N 0.057 120.171 119.950 0.272 0.000 2.563 117 F HA 0.818 5.341 4.527 -0.006 0.000 0.316 117 F C 0.616 176.557 175.800 0.235 0.000 1.076 117 F CA -0.774 57.388 58.000 0.271 0.000 0.921 117 F CB 3.043 42.123 39.000 0.134 0.000 1.209 117 F HN 0.722 nan 8.300 nan 0.000 0.462 118 G N 0.807 109.867 108.800 0.433 0.000 2.731 118 G HA2 0.445 4.401 3.960 -0.006 0.000 0.298 118 G HA3 0.445 4.401 3.960 -0.006 0.000 0.298 118 G C -2.699 172.433 174.900 0.386 0.000 1.424 118 G CA -0.608 44.686 45.100 0.323 0.000 1.029 118 G HN 0.543 nan 8.290 nan 0.000 0.518 119 W N 2.277 123.650 121.300 0.123 0.000 2.632 119 W HA 0.514 5.171 4.660 -0.005 0.000 0.328 119 W C 0.232 176.840 176.519 0.149 0.000 1.044 119 W CA -0.248 57.179 57.345 0.137 0.000 1.225 119 W CB 1.707 31.226 29.460 0.098 0.000 1.396 119 W HN 0.732 nan 8.180 nan 0.000 0.499 120 D N 3.442 123.629 120.400 -0.355 0.000 2.701 120 D HA -0.207 4.429 4.640 -0.006 0.000 0.235 120 D C 1.150 177.498 176.300 0.079 0.000 1.155 120 D CA 2.511 56.427 54.000 -0.140 0.000 0.649 120 D CB -1.027 39.858 40.800 0.142 0.000 1.050 120 D HN 1.121 nan 8.370 nan 0.000 0.425 121 G N -0.719 108.112 108.800 0.052 0.000 2.168 121 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.263 121 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.263 121 G C -0.091 174.862 174.900 0.088 0.000 0.977 121 G CA 0.589 45.739 45.100 0.084 0.000 0.659 121 G HN 0.502 nan 8.290 nan 0.000 0.533 122 E N 0.982 121.224 120.200 0.071 0.000 2.166 122 E HA 0.429 4.775 4.350 -0.006 0.000 0.275 122 E C 0.172 176.799 176.600 0.045 0.000 0.941 122 E CA -0.354 56.047 56.400 0.002 0.000 0.784 122 E CB 1.217 30.802 29.700 -0.191 0.000 1.115 122 E HN 0.145 nan 8.360 nan 0.000 0.399 123 T N 3.237 117.816 114.554 0.043 0.000 2.867 123 T HA 0.007 4.353 4.350 -0.006 0.000 0.297 123 T C 1.131 175.852 174.700 0.036 0.000 0.989 123 T CA 0.026 62.178 62.100 0.086 0.000 1.159 123 T CB 0.456 69.375 68.868 0.085 0.000 0.928 123 T HN 0.304 nan 8.240 nan 0.000 0.538 124 L N 3.864 125.153 121.223 0.110 0.000 2.349 124 L HA 0.506 4.843 4.340 -0.006 0.000 0.200 124 L C 0.355 177.242 176.870 0.029 0.000 1.064 124 L CA 1.112 55.982 54.840 0.050 0.000 0.821 124 L CB 0.075 42.200 42.059 0.110 0.000 1.027 124 L HN 0.842 nan 8.230 nan 0.000 0.476 125 M N -1.868 117.823 119.600 0.152 0.000 2.562 125 M HA 0.542 5.018 4.480 -0.006 0.000 0.281 125 M C -1.616 174.961 176.300 0.461 0.000 1.195 125 M CA -0.601 54.830 55.300 0.218 0.000 0.888 125 M CB 2.226 34.844 32.600 0.031 0.000 1.731 125 M HN -0.123 nan 8.290 nan 0.000 0.493 126 E N 1.193 121.676 120.200 0.472 0.000 2.416 126 E HA 0.813 5.160 4.350 -0.006 0.000 0.273 126 E C -2.012 174.585 176.600 -0.005 0.000 0.935 126 E CA -1.161 55.411 56.400 0.287 0.000 0.784 126 E CB 3.505 33.358 29.700 0.255 0.000 1.301 126 E HN 0.621 nan 8.360 nan 0.000 0.454 127 L N 1.563 122.539 121.223 -0.412 0.000 2.491 127 L HA 0.441 4.777 4.340 -0.006 0.000 0.267 127 L C -1.363 175.350 176.870 -0.262 0.000 0.971 127 L CA -0.005 54.441 54.840 -0.656 0.000 0.857 127 L CB 1.054 42.294 42.059 -1.365 0.000 1.226 127 L HN 0.495 nan 8.230 nan 0.000 0.408 128 K N 2.102 122.451 120.400 -0.085 0.000 2.149 128 K HA 0.638 4.955 4.320 -0.006 0.000 0.241 128 K C -0.357 176.270 176.600 0.044 0.000 1.083 128 K CA -0.793 55.539 56.287 0.075 0.000 0.885 128 K CB 0.602 33.189 32.500 0.145 0.000 1.374 128 K HN 0.604 nan 8.250 nan 0.000 0.511 129 D N 1.113 121.562 120.400 0.083 0.000 3.698 129 D HA -0.354 4.283 4.640 -0.006 0.000 0.157 129 D C 0.807 177.151 176.300 0.072 0.000 0.888 129 D CA 2.228 56.273 54.000 0.074 0.000 0.917 129 D CB -1.222 39.608 40.800 0.050 0.000 0.441 129 D HN 0.915 nan 8.370 nan 0.000 0.390 130 N N 1.235 119.963 118.700 0.047 0.000 2.493 130 N HA -0.141 4.595 4.740 -0.006 0.000 0.191 130 N C 0.772 176.284 175.510 0.004 0.000 1.041 130 N CA 1.138 54.209 53.050 0.035 0.000 0.904 130 N CB -0.336 38.161 38.487 0.018 0.000 0.948 130 N HN 0.560 nan 8.380 nan 0.000 0.446 131 L N -0.579 120.629 121.223 -0.025 0.000 3.634 131 L HA -0.244 4.092 4.340 -0.006 0.000 0.423 131 L C 0.838 177.636 176.870 -0.119 0.000 1.253 131 L CA 0.635 55.417 54.840 -0.097 0.000 0.885 131 L CB -2.597 39.434 42.059 -0.046 0.000 1.789 131 L HN 0.716 nan 8.230 nan 0.000 0.904 132 T N -3.641 110.853 114.554 -0.100 0.000 2.989 132 T HA 0.338 4.685 4.350 -0.006 0.000 0.250 132 T C 0.345 175.018 174.700 -0.046 0.000 0.981 132 T CA 0.359 62.425 62.100 -0.057 0.000 0.980 132 T CB 0.379 69.238 68.868 -0.016 0.000 1.133 132 T HN 0.302 nan 8.240 nan 0.000 0.489 133 L N 0.374 121.558 121.223 -0.066 0.000 2.295 133 L HA 0.783 5.119 4.340 -0.006 0.000 0.281 133 L C -1.244 175.619 176.870 -0.013 0.000 1.018 133 L CA -1.183 53.657 54.840 -0.000 0.000 0.841 133 L CB 0.634 42.708 42.059 0.024 0.000 1.218 133 L HN 0.138 nan 8.230 nan 0.000 0.424 134 W N 3.325 124.628 121.300 0.006 0.000 2.216 134 W HA 0.523 5.179 4.660 -0.006 0.000 0.326 134 W C 0.843 177.363 176.519 0.003 0.000 1.319 134 W CA 0.131 57.477 57.345 0.001 0.000 1.213 134 W CB 1.295 30.735 29.460 -0.033 0.000 1.171 134 W HN 0.700 nan 8.180 nan 0.000 0.557 135 T N 0.182 114.889 114.554 0.255 0.000 2.937 135 T HA 0.887 5.234 4.350 -0.006 0.000 0.283 135 T C 0.248 175.033 174.700 0.142 0.000 1.012 135 T CA -0.596 61.597 62.100 0.156 0.000 0.997 135 T CB 1.745 70.678 68.868 0.110 0.000 1.136 135 T HN 0.515 nan 8.240 nan 0.000 0.551 136 G N -0.223 108.606 108.800 0.049 0.000 3.119 136 G HA2 0.717 4.674 3.960 -0.006 0.000 0.206 136 G HA3 0.717 4.674 3.960 -0.006 0.000 0.206 136 G C -2.858 171.935 174.900 -0.180 0.000 1.313 136 G CA -1.751 43.322 45.100 -0.046 0.000 1.010 136 G HN 0.659 nan 8.290 nan 0.000 0.578 137 P HA 0.139 nan 4.420 nan 0.000 0.271 137 P C -0.629 176.355 177.300 -0.527 0.000 1.244 137 P CA -0.332 62.455 63.100 -0.522 0.000 0.793 137 P CB 0.505 31.742 31.700 -0.772 0.000 0.984 138 N N 0.155 118.681 118.700 -0.291 0.000 2.918 138 N HA 0.100 4.837 4.740 -0.006 0.000 0.247 138 N C 0.220 175.674 175.510 -0.093 0.000 1.117 138 N CA -0.006 52.961 53.050 -0.139 0.000 1.005 138 N CB -0.871 37.592 38.487 -0.040 0.000 1.297 138 N HN 0.329 nan 8.380 nan 0.000 0.513 139 Y N 0.513 120.827 120.300 0.025 0.000 2.538 139 Y HA -0.215 4.331 4.550 -0.006 0.000 0.287 139 Y C 2.302 178.224 175.900 0.037 0.000 1.157 139 Y CA 1.283 59.398 58.100 0.025 0.000 1.338 139 Y CB -0.024 38.451 38.460 0.025 0.000 0.970 139 Y HN 0.646 nan 8.280 nan 0.000 0.564 140 E N 1.298 121.598 120.200 0.166 0.000 2.208 140 E HA -0.061 4.286 4.350 -0.006 0.000 0.193 140 E C 1.546 178.207 176.600 0.102 0.000 0.988 140 E CA 1.514 57.986 56.400 0.120 0.000 0.828 140 E CB -0.810 28.943 29.700 0.089 0.000 0.763 140 E HN 0.794 nan 8.360 nan 0.000 0.478 141 I N -4.047 116.577 120.570 0.090 0.000 4.154 141 I HA 0.394 4.561 4.170 -0.006 0.000 0.334 141 I C 1.037 177.213 176.117 0.099 0.000 1.371 141 I CA -0.165 61.186 61.300 0.086 0.000 1.110 141 I CB 1.257 39.296 38.000 0.065 0.000 1.085 141 I HN 0.068 nan 8.210 nan 0.000 0.398 142 S N 2.016 117.773 115.700 0.093 0.000 2.489 142 S HA 0.215 4.681 4.470 -0.006 0.000 0.291 142 S C 0.713 175.408 174.600 0.157 0.000 1.151 142 S CA -0.870 57.371 58.200 0.069 0.000 1.082 142 S CB 0.637 63.804 63.200 -0.055 0.000 1.019 142 S HN 0.521 nan 8.310 nan 0.000 0.492 143 W N 5.380 126.754 121.300 0.123 0.000 2.538 143 W HA -0.011 4.645 4.660 -0.006 0.000 0.254 143 W C 0.364 176.975 176.519 0.153 0.000 1.249 143 W CA 0.133 57.549 57.345 0.119 0.000 1.253 143 W CB -0.616 28.903 29.460 0.099 0.000 1.130 143 W HN 0.565 nan 8.180 nan 0.000 0.618 144 L N 2.221 123.347 121.223 -0.161 0.000 2.549 144 L HA -0.202 4.135 4.340 -0.006 0.000 0.230 144 L C 2.627 179.637 176.870 0.233 0.000 1.162 144 L CA 1.627 56.368 54.840 -0.166 0.000 0.834 144 L CB -0.650 41.248 42.059 -0.269 0.000 0.947 144 L HN 0.088 nan 8.230 nan 0.000 0.452 145 K N -0.255 120.323 120.400 0.296 0.000 2.283 145 K HA -0.242 4.074 4.320 -0.006 0.000 0.202 145 K C 1.942 178.598 176.600 0.093 0.000 1.048 145 K CA 0.966 57.360 56.287 0.177 0.000 0.948 145 K CB -0.204 32.387 32.500 0.151 0.000 0.742 145 K HN 0.077 nan 8.250 nan 0.000 0.458 146 Q N 1.289 121.210 119.800 0.202 0.000 2.297 146 Q HA -0.120 4.216 4.340 -0.006 0.000 0.208 146 Q C 0.621 176.699 176.000 0.129 0.000 0.981 146 Q CA 1.477 57.388 55.803 0.180 0.000 0.876 146 Q CB 0.186 29.096 28.738 0.286 0.000 0.921 146 Q HN 0.354 nan 8.270 nan 0.000 0.446 147 Q N -0.856 119.029 119.800 0.142 0.000 2.215 147 Q HA 0.125 4.461 4.340 -0.006 0.000 0.337 147 Q C 0.150 176.215 176.000 0.108 0.000 0.887 147 Q CA -0.051 55.820 55.803 0.113 0.000 1.134 147 Q CB 0.831 29.641 28.738 0.119 0.000 1.303 147 Q HN 0.349 nan 8.270 nan 0.000 0.421 148 K N 0.827 121.204 120.400 -0.038 0.000 2.009 148 K HA -0.163 4.154 4.320 -0.006 0.000 0.210 148 K C 1.800 178.335 176.600 -0.107 0.000 1.049 148 K CA 2.366 58.499 56.287 -0.258 0.000 0.929 148 K CB 0.163 32.239 32.500 -0.707 0.000 0.714 148 K HN 0.285 nan 8.250 nan 0.000 0.440 149 T N -1.578 112.935 114.554 -0.068 0.000 2.833 149 T HA -0.218 4.129 4.350 -0.006 0.000 0.269 149 T C 1.915 176.624 174.700 0.016 0.000 1.054 149 T CA 1.230 63.311 62.100 -0.031 0.000 1.135 149 T CB -0.652 68.201 68.868 -0.024 0.000 0.869 149 T HN 0.451 nan 8.240 nan 0.000 0.466 150 Y N 2.041 122.309 120.300 -0.054 0.000 2.163 150 Y HA 0.014 4.560 4.550 -0.006 0.000 0.288 150 Y C 2.114 177.976 175.900 -0.062 0.000 1.136 150 Y CA 0.948 59.012 58.100 -0.059 0.000 1.147 150 Y CB -0.309 38.115 38.460 -0.061 0.000 0.987 150 Y HN 0.062 nan 8.280 nan 0.000 0.509 151 I N 0.754 121.355 120.570 0.052 0.000 2.179 151 I HA -0.287 3.880 4.170 -0.006 0.000 0.242 151 I C 1.835 177.889 176.117 -0.106 0.000 1.088 151 I CA 1.663 62.937 61.300 -0.045 0.000 1.357 151 I CB -1.430 36.666 38.000 0.159 0.000 1.051 151 I HN 0.272 nan 8.210 nan 0.000 0.409 152 D N 0.944 121.342 120.400 -0.002 0.000 2.182 152 D HA -0.124 4.512 4.640 -0.006 0.000 0.201 152 D C 2.270 178.506 176.300 -0.106 0.000 0.986 152 D CA 1.432 55.424 54.000 -0.012 0.000 0.847 152 D CB -0.462 40.350 40.800 0.020 0.000 0.942 152 D HN 0.397 nan 8.370 nan 0.000 0.467 153 G N 0.342 109.041 108.800 -0.167 0.000 2.403 153 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.216 153 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.216 153 G C 1.726 176.454 174.900 -0.287 0.000 1.154 153 G CA 0.400 45.377 45.100 -0.204 0.000 0.784 153 G HN 0.094 nan 8.290 nan 0.000 0.538 154 K N 0.455 120.602 120.400 -0.421 0.000 2.062 154 K HA 0.141 4.458 4.320 -0.006 0.000 0.205 154 K C 2.431 178.808 176.600 -0.371 0.000 1.051 154 K CA 0.491 56.505 56.287 -0.455 0.000 0.941 154 K CB -0.517 31.627 32.500 -0.593 0.000 0.719 154 K HN 0.390 nan 8.250 nan 0.000 0.440 155 I N 0.786 121.169 120.570 -0.312 0.000 2.202 155 I HA -0.248 3.918 4.170 -0.006 0.000 0.242 155 I C 2.458 178.455 176.117 -0.199 0.000 1.091 155 I CA 1.135 62.267 61.300 -0.281 0.000 1.368 155 I CB -0.180 37.727 38.000 -0.156 0.000 1.058 155 I HN 0.135 nan 8.210 nan 0.000 0.410 156 K N 0.986 121.303 120.400 -0.140 0.000 2.209 156 K HA -0.217 4.099 4.320 -0.006 0.000 0.204 156 K C 1.606 178.140 176.600 -0.110 0.000 1.048 156 K CA 1.429 57.662 56.287 -0.090 0.000 0.940 156 K CB -0.122 32.337 32.500 -0.068 0.000 0.729 156 K HN 0.187 nan 8.250 nan 0.000 0.451 157 N N 0.675 119.278 118.700 -0.162 0.000 2.449 157 N HA -0.002 4.735 4.740 -0.006 0.000 0.191 157 N C -0.364 175.042 175.510 -0.174 0.000 1.161 157 N CA 0.027 52.983 53.050 -0.157 0.000 0.863 157 N CB 0.036 38.416 38.487 -0.178 0.000 0.980 157 N HN 0.085 nan 8.380 nan 0.000 0.458 158 I N 1.785 122.230 120.570 -0.208 0.000 2.421 158 I HA 0.013 4.180 4.170 -0.006 0.000 0.291 158 I C 0.720 176.784 176.117 -0.088 0.000 1.089 158 I CA -0.561 60.603 61.300 -0.226 0.000 1.354 158 I CB 0.427 38.172 38.000 -0.424 0.000 1.413 158 I HN 0.201 nan 8.210 nan 0.000 0.513 159 S N 5.316 120.976 115.700 -0.067 0.000 2.589 159 S HA 0.003 4.470 4.470 -0.006 0.000 0.256 159 S C 0.900 175.522 174.600 0.035 0.000 1.383 159 S CA -0.277 57.912 58.200 -0.018 0.000 0.983 159 S CB 0.893 64.079 63.200 -0.023 0.000 0.908 159 S HN 0.605 nan 8.310 nan 0.000 0.572 160 E N 0.656 120.877 120.200 0.036 0.000 2.400 160 E HA 0.074 4.421 4.350 -0.006 0.000 0.195 160 E C 1.942 178.571 176.600 0.048 0.000 1.012 160 E CA 0.676 57.109 56.400 0.055 0.000 0.875 160 E CB -0.391 29.331 29.700 0.036 0.000 0.859 160 E HN 0.880 nan 8.360 nan 0.000 0.498 161 G N 0.737 109.555 108.800 0.030 0.000 2.494 161 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.216 161 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.216 161 G C 1.222 176.139 174.900 0.028 0.000 1.140 161 G CA 0.191 45.304 45.100 0.022 0.000 0.801 161 G HN 0.070 nan 8.290 nan 0.000 0.536 162 D N -0.194 120.225 120.400 0.031 0.000 2.271 162 D HA 0.042 4.678 4.640 -0.006 0.000 0.206 162 D C 2.572 178.932 176.300 0.099 0.000 0.967 162 D CA 0.644 54.664 54.000 0.034 0.000 0.867 162 D CB 0.135 40.928 40.800 -0.012 0.000 0.960 162 D HN 0.128 nan 8.370 nan 0.000 0.509 163 T N -0.350 114.292 114.554 0.146 0.000 2.770 163 T HA -0.107 4.240 4.350 -0.006 0.000 0.263 163 T C 2.052 176.824 174.700 0.121 0.000 1.039 163 T CA 1.973 64.210 62.100 0.229 0.000 1.142 163 T CB -0.366 68.667 68.868 0.275 0.000 0.868 163 T HN 0.304 nan 8.240 nan 0.000 0.435 164 T N 2.078 116.676 114.554 0.074 0.000 2.720 164 T HA -0.154 4.192 4.350 -0.006 0.000 0.268 164 T C 2.073 176.799 174.700 0.044 0.000 1.037 164 T CA 1.454 63.578 62.100 0.039 0.000 1.144 164 T CB -0.796 68.087 68.868 0.025 0.000 0.864 164 T HN 0.463 nan 8.240 nan 0.000 0.444 165 I N 0.706 121.309 120.570 0.055 0.000 2.361 165 I HA -0.123 4.044 4.170 -0.006 0.000 0.251 165 I C 2.298 178.470 176.117 0.092 0.000 1.133 165 I CA 1.467 62.803 61.300 0.059 0.000 1.413 165 I CB -0.633 37.393 38.000 0.043 0.000 1.073 165 I HN 0.016 nan 8.210 nan 0.000 0.424 166 Q N 0.971 120.836 119.800 0.109 0.000 2.079 166 Q HA -0.188 4.149 4.340 -0.006 0.000 0.200 166 Q C 2.450 178.533 176.000 0.140 0.000 0.974 166 Q CA 1.729 57.620 55.803 0.146 0.000 0.840 166 Q CB -0.656 28.199 28.738 0.196 0.000 0.898 166 Q HN 0.649 nan 8.270 nan 0.000 0.430 167 R N 0.626 121.165 120.500 0.065 0.000 2.092 167 R HA -0.089 4.248 4.340 -0.006 0.000 0.231 167 R C 1.419 177.692 176.300 -0.044 0.000 1.119 167 R CA 1.127 57.224 56.100 -0.004 0.000 0.970 167 R CB 0.113 30.387 30.300 -0.043 0.000 0.864 167 R HN 0.212 nan 8.270 nan 0.000 0.440 168 N N -0.075 118.623 118.700 -0.002 0.000 2.331 168 N HA -0.173 4.564 4.740 -0.006 0.000 0.180 168 N C 1.382 176.905 175.510 0.021 0.000 1.019 168 N CA 0.886 53.925 53.050 -0.019 0.000 0.881 168 N CB -0.345 38.148 38.487 0.009 0.000 0.972 168 N HN 0.352 nan 8.380 nan 0.000 0.435 169 Y N 1.527 121.816 120.300 -0.018 0.000 2.184 169 Y HA 0.009 4.555 4.550 -0.006 0.000 0.290 169 Y C 2.066 177.990 175.900 0.040 0.000 1.129 169 Y CA 1.135 59.237 58.100 0.004 0.000 1.144 169 Y CB -0.515 37.926 38.460 -0.031 0.000 0.995 169 Y HN -0.094 nan 8.280 nan 0.000 0.513 170 L N 0.390 121.523 121.223 -0.150 0.000 2.042 170 L HA -0.229 4.108 4.340 -0.006 0.000 0.210 170 L C 2.394 179.221 176.870 -0.071 0.000 1.076 170 L CA 1.875 56.653 54.840 -0.104 0.000 0.749 170 L CB -0.463 41.676 42.059 0.133 0.000 0.893 170 L HN 0.153 nan 8.230 nan 0.000 0.432 171 K N -0.727 119.510 120.400 -0.272 0.000 2.365 171 K HA 0.032 4.348 4.320 -0.006 0.000 0.197 171 K C 1.595 178.105 176.600 -0.149 0.000 1.042 171 K CA 0.595 56.625 56.287 -0.429 0.000 0.987 171 K CB 0.205 32.347 32.500 -0.596 0.000 0.779 171 K HN 0.369 nan 8.250 nan 0.000 0.484 172 G N 1.212 109.946 108.800 -0.110 0.000 2.756 172 G HA2 -0.120 3.836 3.960 -0.006 0.000 0.203 172 G HA3 -0.120 3.836 3.960 -0.006 0.000 0.203 172 G C 0.789 175.678 174.900 -0.019 0.000 2.015 172 G CA 0.006 45.080 45.100 -0.044 0.000 0.835 172 G HN 0.089 nan 8.290 nan 0.000 0.648 173 N N -0.432 118.275 118.700 0.012 0.000 2.149 173 N HA -0.155 4.581 4.740 -0.006 0.000 0.188 173 N C 1.970 177.553 175.510 0.122 0.000 1.019 173 N CA 1.348 54.473 53.050 0.125 0.000 0.857 173 N CB -0.460 38.199 38.487 0.287 0.000 0.997 173 N HN 0.346 nan 8.380 nan 0.000 0.426 174 c N 0.574 119.056 118.600 -0.197 0.000 2.429 174 c HA -0.116 4.451 4.570 -0.006 0.000 0.277 174 c C 2.892 177.076 174.090 0.157 0.000 1.262 174 c CA 1.872 58.141 56.329 -0.101 0.000 1.733 174 c CB -1.497 40.770 42.510 -0.406 0.000 2.010 174 c HN 0.667 nan 8.230 nan 0.000 0.483 175 T N -2.060 112.572 114.554 0.129 0.000 3.023 175 T HA -0.107 4.239 4.350 -0.006 0.000 0.266 175 T C 1.661 176.421 174.700 0.100 0.000 1.093 175 T CA 1.471 63.678 62.100 0.179 0.000 1.129 175 T CB -0.457 68.540 68.868 0.215 0.000 0.899 175 T HN 0.746 nan 8.240 nan 0.000 0.491 176 Q N -0.641 119.180 119.800 0.034 0.000 2.137 176 Q HA 0.115 4.451 4.340 -0.006 0.000 0.198 176 Q C 1.601 177.440 176.000 -0.269 0.000 0.960 176 Q CA 1.107 56.844 55.803 -0.111 0.000 0.847 176 Q CB -0.113 28.536 28.738 -0.148 0.000 0.915 176 Q HN 0.691 nan 8.270 nan 0.000 0.448 177 W N -0.207 121.009 121.300 -0.139 0.000 2.678 177 W HA 0.008 4.665 4.660 -0.006 0.000 0.256 177 W C 2.265 178.468 176.519 -0.527 0.000 1.280 177 W CA 0.514 57.615 57.345 -0.406 0.000 1.345 177 W CB 0.318 29.621 29.460 -0.262 0.000 1.118 177 W HN 0.012 nan 8.180 nan 0.000 0.629 178 S N 0.212 115.955 115.700 0.072 0.000 2.383 178 S HA -0.193 4.274 4.470 -0.006 0.000 0.227 178 S C 2.071 176.635 174.600 -0.059 0.000 1.026 178 S CA 1.626 59.913 58.200 0.146 0.000 0.981 178 S CB -0.852 62.596 63.200 0.413 0.000 0.818 178 S HN 0.218 nan 8.310 nan 0.000 0.472 179 V N 1.019 120.888 119.914 -0.076 0.000 2.295 179 V HA -0.120 3.997 4.120 -0.006 0.000 0.246 179 V C 2.027 178.009 176.094 -0.186 0.000 1.049 179 V CA 1.230 63.473 62.300 -0.095 0.000 1.024 179 V CB -0.993 30.784 31.823 -0.077 0.000 0.648 179 V HN 0.310 nan 8.190 nan 0.000 0.447 180 I N 0.047 120.434 120.570 -0.305 0.000 2.091 180 I HA -0.229 3.937 4.170 -0.006 0.000 0.239 180 I C 2.787 178.824 176.117 -0.133 0.000 1.061 180 I CA 2.133 63.279 61.300 -0.257 0.000 1.317 180 I CB -1.709 35.971 38.000 -0.533 0.000 1.031 180 I HN 0.311 nan 8.210 nan 0.000 0.401 181 Y N 1.026 121.160 120.300 -0.277 0.000 2.241 181 Y HA -0.208 4.339 4.550 -0.006 0.000 0.286 181 Y C 3.087 178.609 175.900 -0.631 0.000 1.166 181 Y CA 1.313 59.015 58.100 -0.664 0.000 1.203 181 Y CB -1.401 36.142 38.460 -1.529 0.000 0.977 181 Y HN 0.129 nan 8.280 nan 0.000 0.529 182 S N -0.496 115.026 115.700 -0.296 0.000 2.382 182 S HA -0.139 4.327 4.470 -0.006 0.000 0.228 182 S C 2.352 176.876 174.600 -0.125 0.000 1.027 182 S CA 1.212 59.334 58.200 -0.130 0.000 0.991 182 S CB -0.769 62.334 63.200 -0.160 0.000 0.823 182 S HN 0.617 nan 8.310 nan 0.000 0.469 183 G N -1.233 107.473 108.800 -0.157 0.000 2.598 183 G HA2 0.016 3.972 3.960 -0.006 0.000 0.215 183 G HA3 0.016 3.972 3.960 -0.006 0.000 0.215 183 G C 0.860 175.511 174.900 -0.415 0.000 1.131 183 G CA 0.256 45.189 45.100 -0.278 0.000 0.785 183 G HN 0.565 nan 8.290 nan 0.000 0.539 184 F N 0.255 120.031 119.950 -0.291 0.000 2.712 184 F HA 0.225 4.748 4.527 -0.006 0.000 0.297 184 F C 1.694 177.100 175.800 -0.657 0.000 1.114 184 F CA -0.524 57.275 58.000 -0.335 0.000 1.305 184 F CB 0.053 38.934 39.000 -0.198 0.000 1.086 184 F HN 0.104 nan 8.300 nan 0.000 0.599 185 Q N 2.966 122.319 119.800 -0.745 0.000 2.428 185 Q HA 0.163 4.500 4.340 -0.006 0.000 0.276 185 Q C -2.515 173.310 176.000 -0.291 0.000 1.059 185 Q CA -1.676 53.604 55.803 -0.872 0.000 0.923 185 Q CB -0.385 28.144 28.738 -0.348 0.000 1.283 185 Q HN 0.010 nan 8.270 nan 0.000 0.447 186 P HA 0.159 nan 4.420 nan 0.000 0.271 186 P C -2.351 175.043 177.300 0.158 0.000 1.244 186 P CA -1.001 62.123 63.100 0.039 0.000 0.793 186 P CB -0.319 31.410 31.700 0.049 0.000 0.984 187 P HA 0.102 nan 4.420 nan 0.000 0.279 187 P C -0.628 176.742 177.300 0.117 0.000 1.276 187 P CA -0.326 62.825 63.100 0.086 0.000 0.801 187 P CB 0.484 32.198 31.700 0.023 0.000 1.127 188 V N 0.921 120.834 119.914 -0.002 0.000 2.584 188 V HA 0.004 4.120 4.120 -0.006 0.000 0.303 188 V C 0.696 176.698 176.094 -0.153 0.000 1.035 188 V CA 1.119 63.367 62.300 -0.088 0.000 1.172 188 V CB -0.544 31.147 31.823 -0.221 0.000 0.896 188 V HN 0.580 nan 8.190 nan 0.000 0.486 189 T N 5.434 119.999 114.554 0.018 0.000 2.809 189 T HA 0.371 4.718 4.350 -0.006 0.000 0.296 189 T C -0.296 174.365 174.700 -0.066 0.000 1.015 189 T CA -0.462 61.614 62.100 -0.041 0.000 0.954 189 T CB 0.205 69.158 68.868 0.142 0.000 0.950 189 T HN 0.643 nan 8.240 nan 0.000 0.450 190 H N 3.928 122.908 119.070 -0.150 0.000 2.615 190 H HA 0.293 4.845 4.556 -0.006 0.000 0.363 190 H C -1.978 173.175 175.328 -0.291 0.000 1.148 190 H CA -1.871 53.897 56.048 -0.467 0.000 1.401 190 H CB 0.472 29.429 29.762 -1.342 0.000 1.461 190 H HN 0.373 nan 8.280 nan 0.000 0.588 191 P HA 0.071 nan 4.420 nan 0.000 0.276 191 P C -0.288 177.132 177.300 0.200 0.000 1.252 191 P CA -0.430 62.740 63.100 0.117 0.000 0.802 191 P CB 1.184 32.910 31.700 0.045 0.000 1.035 192 V N 2.181 122.252 119.914 0.261 0.000 2.432 192 V HA 0.171 4.287 4.120 -0.006 0.000 0.275 192 V C 0.456 176.754 176.094 0.340 0.000 1.043 192 V CA -0.354 62.095 62.300 0.248 0.000 0.925 192 V CB 1.468 33.388 31.823 0.161 0.000 0.985 192 V HN 0.263 nan 8.190 nan 0.000 0.466 193 V N 5.667 125.745 119.914 0.274 0.000 2.513 193 V HA 0.582 4.698 4.120 -0.006 0.000 0.299 193 V C -0.166 176.066 176.094 0.230 0.000 1.035 193 V CA -0.785 61.661 62.300 0.243 0.000 0.889 193 V CB 1.823 33.734 31.823 0.147 0.000 0.988 193 V HN 0.884 nan 8.190 nan 0.000 0.440 194 K N 2.451 123.026 120.400 0.291 0.000 2.464 194 K HA 0.807 5.124 4.320 -0.006 0.000 0.253 194 K C -0.468 176.265 176.600 0.221 0.000 0.933 194 K CA -0.324 56.125 56.287 0.270 0.000 0.801 194 K CB 2.349 35.076 32.500 0.377 0.000 1.271 194 K HN 0.924 nan 8.250 nan 0.000 0.430 195 G N 0.578 109.409 108.800 0.052 0.000 2.684 195 G HA2 0.791 4.747 3.960 -0.006 0.000 0.290 195 G HA3 0.791 4.747 3.960 -0.006 0.000 0.290 195 G C -1.008 173.536 174.900 -0.594 0.000 1.425 195 G CA -0.429 44.489 45.100 -0.304 0.000 0.822 195 G HN 0.891 nan 8.290 nan 0.000 0.482 196 G N -2.072 106.017 108.800 -1.185 0.000 2.325 196 G HA2 0.677 4.633 3.960 -0.006 0.000 0.295 196 G HA3 0.677 4.633 3.960 -0.006 0.000 0.295 196 G C -1.259 173.296 174.900 -0.575 0.000 1.274 196 G CA 0.554 45.246 45.100 -0.679 0.000 0.857 196 G HN 1.963 nan 8.290 nan 0.000 0.499 197 V N -1.876 117.973 119.914 -0.108 0.000 2.914 197 V HA 1.034 5.151 4.120 -0.006 0.000 0.314 197 V C -0.310 175.896 176.094 0.187 0.000 1.084 197 V CA -0.633 61.688 62.300 0.034 0.000 0.963 197 V CB 1.547 33.364 31.823 -0.009 0.000 1.025 197 V HN 1.530 nan 8.190 nan 0.000 0.432 198 R N 1.129 121.736 120.500 0.178 0.000 2.844 198 R HA 0.583 4.919 4.340 -0.006 0.000 0.264 198 R C -0.810 175.526 176.300 0.060 0.000 1.077 198 R CA -0.761 55.422 56.100 0.138 0.000 0.953 198 R CB 0.517 30.916 30.300 0.166 0.000 1.272 198 R HN 0.609 nan 8.270 nan 0.000 0.447 199 N N 0.679 119.398 118.700 0.032 0.000 2.686 199 N HA -0.215 4.521 4.740 -0.006 0.000 0.261 199 N C -0.911 174.601 175.510 0.003 0.000 1.001 199 N CA 1.238 54.290 53.050 0.004 0.000 0.764 199 N CB -0.896 37.578 38.487 -0.021 0.000 0.898 199 N HN 0.677 nan 8.380 nan 0.000 0.544 200 Q N 0.946 120.755 119.800 0.015 0.000 2.300 200 Q HA 0.241 4.578 4.340 -0.006 0.000 0.280 200 Q C -0.261 175.747 176.000 0.013 0.000 1.033 200 Q CA 0.364 56.178 55.803 0.018 0.000 0.903 200 Q CB 0.505 29.259 28.738 0.027 0.000 1.195 200 Q HN 0.357 nan 8.270 nan 0.000 0.386 201 N N 3.624 122.333 118.700 0.016 0.000 2.581 201 N HA 0.228 4.965 4.740 -0.006 0.000 0.279 201 N C -1.184 174.347 175.510 0.034 0.000 1.124 201 N CA 0.033 53.092 53.050 0.016 0.000 0.833 201 N CB 0.588 39.076 38.487 0.002 0.000 1.338 201 N HN 0.779 nan 8.380 nan 0.000 0.533 202 D N 2.027 122.448 120.400 0.035 0.000 3.528 202 D HA -0.300 4.336 4.640 -0.006 0.000 0.163 202 D C 0.437 176.777 176.300 0.067 0.000 1.069 202 D CA 2.040 56.068 54.000 0.047 0.000 1.082 202 D CB -0.579 40.253 40.800 0.053 0.000 0.538 202 D HN 0.672 nan 8.370 nan 0.000 0.579 203 N N 0.873 119.633 118.700 0.101 0.000 2.314 203 N HA -0.015 4.722 4.740 -0.006 0.000 0.200 203 N C 0.495 176.152 175.510 0.244 0.000 1.135 203 N CA 0.302 53.436 53.050 0.140 0.000 0.835 203 N CB -0.113 38.435 38.487 0.101 0.000 0.989 203 N HN 0.587 nan 8.380 nan 0.000 0.478 204 R N -0.002 120.594 120.500 0.159 0.000 2.720 204 R HA 0.749 5.085 4.340 -0.006 0.000 0.272 204 R C -1.299 175.009 176.300 0.014 0.000 0.991 204 R CA -0.568 55.577 56.100 0.075 0.000 1.010 204 R CB 1.363 31.666 30.300 0.006 0.000 1.141 204 R HN 0.072 nan 8.270 nan 0.000 0.494 205 A N 1.615 124.407 122.820 -0.047 0.000 2.581 205 A HA 0.367 4.683 4.320 -0.006 0.000 0.290 205 A C -1.745 175.779 177.584 -0.101 0.000 1.119 205 A CA -0.760 51.249 52.037 -0.048 0.000 0.670 205 A CB 1.728 20.717 19.000 -0.019 0.000 1.280 205 A HN 0.784 nan 8.150 nan 0.000 0.425 206 E N 0.257 120.418 120.200 -0.064 0.000 2.191 206 E HA 0.625 4.971 4.350 -0.006 0.000 0.263 206 E C -0.438 176.141 176.600 -0.035 0.000 0.881 206 E CA -0.639 55.719 56.400 -0.071 0.000 0.757 206 E CB 1.617 31.299 29.700 -0.028 0.000 1.147 206 E HN 1.050 nan 8.360 nan 0.000 0.414 207 A N 4.090 126.801 122.820 -0.183 0.000 2.306 207 A HA 0.658 4.974 4.320 -0.006 0.000 0.314 207 A C -0.904 176.689 177.584 0.015 0.000 1.164 207 A CA -0.529 51.386 52.037 -0.203 0.000 0.822 207 A CB 0.123 18.815 19.000 -0.514 0.000 1.130 207 A HN 0.578 nan 8.150 nan 0.000 0.496 208 F N -0.390 119.646 119.950 0.143 0.000 2.613 208 F HA 0.762 5.286 4.527 -0.004 0.000 0.314 208 F C -0.863 175.144 175.800 0.344 0.000 1.075 208 F CA -1.579 56.594 58.000 0.288 0.000 0.945 208 F CB 1.176 40.288 39.000 0.185 0.000 1.310 208 F HN 0.634 nan 8.300 nan 0.000 0.467 209 c N 2.039 120.916 118.600 0.462 0.000 2.817 209 c HA 0.749 5.315 4.570 -0.006 0.000 0.385 209 c C -1.231 172.941 174.090 0.138 0.000 1.050 209 c CA 0.107 56.539 56.329 0.170 0.000 1.245 209 c CB 0.753 43.185 42.510 -0.130 0.000 1.706 209 c HN 1.075 nan 8.230 nan 0.000 0.488 210 T N 4.060 118.694 114.554 0.132 0.000 2.863 210 T HA 0.607 4.953 4.350 -0.006 0.000 0.285 210 T C -0.394 174.167 174.700 -0.233 0.000 1.009 210 T CA -0.307 61.717 62.100 -0.128 0.000 0.989 210 T CB 1.767 70.480 68.868 -0.258 0.000 1.004 210 T HN 0.636 nan 8.240 nan 0.000 0.455 211 S N 1.806 117.290 115.700 -0.360 0.000 2.451 211 S HA 0.644 5.110 4.470 -0.006 0.000 0.301 211 S C -1.327 173.176 174.600 -0.161 0.000 1.116 211 S CA -0.662 57.446 58.200 -0.153 0.000 1.093 211 S CB 0.354 63.409 63.200 -0.242 0.000 1.017 211 S HN 0.544 nan 8.310 nan 0.000 0.482 212 Y N -0.112 120.294 120.300 0.177 0.000 2.446 212 Y HA 0.559 5.105 4.550 -0.007 0.000 0.345 212 Y C 1.018 177.068 175.900 0.250 0.000 0.984 212 Y CA -0.871 57.355 58.100 0.211 0.000 1.058 212 Y CB 1.407 39.965 38.460 0.164 0.000 1.220 212 Y HN 0.899 nan 8.280 nan 0.000 0.455 213 G N 2.147 111.143 108.800 0.327 0.000 2.338 213 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.296 213 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.296 213 G C -0.457 174.562 174.900 0.199 0.000 1.040 213 G CA 0.349 45.557 45.100 0.179 0.000 1.004 213 G HN 0.656 nan 8.290 nan 0.000 0.509 214 F N -1.735 118.270 119.950 0.091 0.000 2.470 214 F HA 0.902 5.425 4.527 -0.007 0.000 0.329 214 F C -0.340 175.634 175.800 0.290 0.000 1.072 214 F CA -2.574 55.414 58.000 -0.021 0.000 0.989 214 F CB 1.500 40.250 39.000 -0.416 0.000 1.193 214 F HN 0.167 nan 8.300 nan 0.000 0.481 215 F N 2.636 122.761 119.950 0.292 0.000 2.622 215 F HA 0.606 5.129 4.527 -0.006 0.000 0.318 215 F C -3.086 172.972 175.800 0.431 0.000 1.135 215 F CA -2.701 55.522 58.000 0.372 0.000 1.015 215 F CB 1.924 41.066 39.000 0.237 0.000 1.275 215 F HN 0.268 nan 8.300 nan 0.000 0.457 216 P HA 0.246 nan 4.420 nan 0.000 0.274 216 P C 0.486 177.868 177.300 0.137 0.000 1.260 216 P CA 0.361 63.166 63.100 -0.492 0.000 0.793 216 P CB 0.776 32.195 31.700 -0.468 0.000 1.048 217 G N -0.883 107.812 108.800 -0.174 0.000 2.534 217 G HA2 -0.109 3.848 3.960 -0.006 0.000 0.217 217 G HA3 -0.109 3.848 3.960 -0.006 0.000 0.217 217 G C 0.469 175.399 174.900 0.051 0.000 1.128 217 G CA 0.396 45.243 45.100 -0.423 0.000 0.784 217 G HN 0.460 nan 8.290 nan 0.000 0.542 218 E N 0.165 120.388 120.200 0.039 0.000 2.360 218 E HA 0.526 4.873 4.350 -0.006 0.000 0.269 218 E C -0.500 176.195 176.600 0.159 0.000 1.022 218 E CA -0.324 56.111 56.400 0.058 0.000 0.887 218 E CB 0.558 30.242 29.700 -0.027 0.000 0.990 218 E HN 0.212 nan 8.360 nan 0.000 0.426 219 I N 2.363 122.976 120.570 0.071 0.000 2.984 219 I HA 0.270 4.436 4.170 -0.006 0.000 0.303 219 I C -1.874 174.208 176.117 -0.059 0.000 1.381 219 I CA -0.600 60.687 61.300 -0.021 0.000 0.988 219 I CB 1.848 39.648 38.000 -0.334 0.000 1.307 219 I HN 0.592 nan 8.210 nan 0.000 0.460 220 Q N 5.296 125.049 119.800 -0.078 0.000 2.310 220 Q HA 0.616 4.952 4.340 -0.006 0.000 0.270 220 Q C -2.054 173.870 176.000 -0.126 0.000 1.025 220 Q CA -0.667 55.086 55.803 -0.084 0.000 0.772 220 Q CB 1.932 30.632 28.738 -0.064 0.000 1.253 220 Q HN 0.541 nan 8.270 nan 0.000 0.450 221 I N 3.108 123.589 120.570 -0.150 0.000 2.410 221 I HA 0.426 4.592 4.170 -0.006 0.000 0.286 221 I C -0.684 175.278 176.117 -0.258 0.000 1.009 221 I CA -0.059 61.108 61.300 -0.222 0.000 1.111 221 I CB 2.202 40.064 38.000 -0.230 0.000 1.262 221 I HN 0.516 nan 8.210 nan 0.000 0.443 222 T N 5.175 119.547 114.554 -0.304 0.000 2.900 222 T HA 0.615 4.962 4.350 -0.006 0.000 0.295 222 T C -0.665 173.819 174.700 -0.360 0.000 1.044 222 T CA -0.540 61.409 62.100 -0.253 0.000 0.995 222 T CB 1.135 69.931 68.868 -0.121 0.000 1.072 222 T HN 0.001 nan 8.240 nan 0.000 0.473 223 F N 2.085 122.039 119.950 0.006 0.000 2.408 223 F HA 0.540 5.064 4.527 -0.005 0.000 0.344 223 F C 0.212 176.036 175.800 0.040 0.000 1.112 223 F CA -1.180 56.864 58.000 0.073 0.000 1.096 223 F CB 0.966 40.054 39.000 0.148 0.000 1.129 223 F HN 0.214 nan 8.300 nan 0.000 0.486 224 I N 3.157 123.807 120.570 0.134 0.000 2.330 224 I HA 0.137 4.304 4.170 -0.006 0.000 0.289 224 I C -0.353 175.534 176.117 -0.382 0.000 1.001 224 I CA -0.661 60.527 61.300 -0.186 0.000 1.193 224 I CB 0.825 38.595 38.000 -0.384 0.000 1.345 224 I HN 0.547 nan 8.210 nan 0.000 0.461 225 H N 7.244 125.942 119.070 -0.620 0.000 2.705 225 H HA 0.294 4.847 4.556 -0.005 0.000 0.291 225 H C -1.400 173.520 175.328 -0.679 0.000 1.085 225 H CA -0.280 55.200 56.048 -0.948 0.000 1.357 225 H CB 0.149 29.480 29.762 -0.718 0.000 1.419 225 H HN 0.329 nan 8.280 nan 0.000 0.462 226 Y N 4.979 125.024 120.300 -0.425 0.000 2.802 226 Y HA 0.486 5.032 4.550 -0.006 0.000 0.330 226 Y C 0.991 176.612 175.900 -0.465 0.000 1.193 226 Y CA 0.443 58.333 58.100 -0.351 0.000 1.427 226 Y CB 0.612 38.969 38.460 -0.171 0.000 1.357 226 Y HN 0.921 nan 8.280 nan 0.000 0.501 227 G N 0.834 109.207 108.800 -0.712 0.000 2.323 227 G HA2 0.042 3.998 3.960 -0.006 0.000 0.291 227 G HA3 0.042 3.998 3.960 -0.006 0.000 0.291 227 G C -0.733 173.823 174.900 -0.574 0.000 1.278 227 G CA -0.425 44.343 45.100 -0.553 0.000 0.860 227 G HN 0.219 nan 8.290 nan 0.000 0.504 228 D N -0.810 119.530 120.400 -0.101 0.000 2.403 228 D HA 0.302 4.939 4.640 -0.006 0.000 0.280 228 D C 1.351 177.821 176.300 0.283 0.000 1.091 228 D CA 1.230 55.273 54.000 0.072 0.000 0.884 228 D CB 0.651 41.468 40.800 0.028 0.000 1.427 228 D HN 0.715 nan 8.370 nan 0.000 0.504 229 K N 1.114 121.718 120.400 0.339 0.000 2.276 229 K HA 0.618 4.934 4.320 -0.006 0.000 0.285 229 K C 0.021 176.909 176.600 0.479 0.000 1.062 229 K CA -0.503 55.998 56.287 0.356 0.000 0.918 229 K CB 0.609 33.230 32.500 0.201 0.000 1.055 229 K HN 0.125 nan 8.250 nan 0.000 0.477 230 V N -0.119 120.006 119.914 0.352 0.000 2.841 230 V HA 0.757 4.874 4.120 -0.006 0.000 0.310 230 V C -3.062 172.977 176.094 -0.091 0.000 1.090 230 V CA -2.914 59.419 62.300 0.054 0.000 0.930 230 V CB 1.701 33.497 31.823 -0.046 0.000 1.014 230 V HN 0.615 nan 8.190 nan 0.000 0.425 231 P HA 0.170 nan 4.420 nan 0.000 0.267 231 P C 0.613 177.814 177.300 -0.164 0.000 1.200 231 P CA 0.147 62.944 63.100 -0.505 0.000 0.772 231 P CB 0.784 32.094 31.700 -0.650 0.000 0.855 232 E N 2.220 122.382 120.200 -0.062 0.000 2.085 232 E HA -0.228 4.119 4.350 -0.006 0.000 0.194 232 E C 1.101 177.678 176.600 -0.039 0.000 0.994 232 E CA 1.906 58.295 56.400 -0.018 0.000 0.801 232 E CB -0.478 29.230 29.700 0.013 0.000 0.743 232 E HN 0.517 nan 8.360 nan 0.000 0.453 233 D N -0.648 119.715 120.400 -0.061 0.000 2.349 233 D HA -0.035 4.601 4.640 -0.006 0.000 0.224 233 D C 0.347 176.606 176.300 -0.068 0.000 1.029 233 D CA 0.077 54.046 54.000 -0.052 0.000 0.879 233 D CB -0.177 40.594 40.800 -0.048 0.000 0.906 233 D HN 0.003 nan 8.370 nan 0.000 0.528 234 S N 0.430 116.066 115.700 -0.106 0.000 2.549 234 S HA 0.082 4.548 4.470 -0.006 0.000 0.286 234 S C -0.271 174.278 174.600 -0.084 0.000 1.314 234 S CA -0.079 58.047 58.200 -0.123 0.000 1.062 234 S CB 0.409 63.498 63.200 -0.185 0.000 0.865 234 S HN 0.374 nan 8.310 nan 0.000 0.498 235 E N 4.514 124.662 120.200 -0.086 0.000 2.415 235 E HA 0.326 4.672 4.350 -0.006 0.000 0.302 235 E C -2.930 173.603 176.600 -0.111 0.000 0.907 235 E CA -1.695 54.663 56.400 -0.070 0.000 0.798 235 E CB 1.148 30.821 29.700 -0.045 0.000 1.315 235 E HN 0.371 nan 8.360 nan 0.000 0.396 236 P HA 0.132 nan 4.420 nan 0.000 0.269 236 P C -1.231 175.959 177.300 -0.182 0.000 1.209 236 P CA -0.080 62.948 63.100 -0.119 0.000 0.776 236 P CB 0.731 32.478 31.700 0.078 0.000 0.876 237 Q N 1.589 121.162 119.800 -0.379 0.000 2.340 237 Q HA 0.508 4.844 4.340 -0.006 0.000 0.276 237 Q C -1.914 173.839 176.000 -0.412 0.000 1.048 237 Q CA -0.331 55.209 55.803 -0.439 0.000 0.832 237 Q CB 1.129 29.485 28.738 -0.637 0.000 1.373 237 Q HN 0.474 nan 8.270 nan 0.000 0.409 238 c N 2.859 121.363 118.600 -0.160 0.000 2.493 238 c HA 0.670 5.236 4.570 -0.006 0.000 0.326 238 c C -0.003 174.106 174.090 0.032 0.000 1.200 238 c CA -0.816 55.490 56.329 -0.039 0.000 1.739 238 c CB 1.379 43.886 42.510 -0.005 0.000 2.300 238 c HN 0.889 nan 8.230 nan 0.000 0.500 239 N N 1.692 120.455 118.700 0.104 0.000 2.347 239 N HA 0.386 5.123 4.740 -0.006 0.000 0.253 239 N C -2.443 173.130 175.510 0.104 0.000 1.274 239 N CA -0.997 52.129 53.050 0.126 0.000 0.941 239 N CB 0.019 38.601 38.487 0.159 0.000 1.200 239 N HN 0.407 nan 8.380 nan 0.000 0.514 240 P HA 0.080 nan 4.420 nan 0.000 0.272 240 P C -0.328 177.051 177.300 0.132 0.000 1.240 240 P CA -0.467 62.689 63.100 0.094 0.000 0.791 240 P CB 0.494 32.240 31.700 0.077 0.000 0.978 241 L N 2.170 123.470 121.223 0.128 0.000 2.361 241 L HA 0.239 4.576 4.340 -0.006 0.000 0.278 241 L C -0.980 176.008 176.870 0.196 0.000 1.113 241 L CA 0.518 55.464 54.840 0.176 0.000 0.849 241 L CB -0.835 41.293 42.059 0.115 0.000 1.155 241 L HN 0.162 nan 8.230 nan 0.000 0.452 242 L N 7.586 128.951 121.223 0.237 0.000 2.342 242 L HA 0.695 5.032 4.340 -0.006 0.000 0.271 242 L C -2.228 174.741 176.870 0.164 0.000 1.008 242 L CA -1.711 53.234 54.840 0.175 0.000 0.818 242 L CB 2.023 44.137 42.059 0.092 0.000 1.296 242 L HN 0.524 nan 8.230 nan 0.000 0.427 243 P HA 0.326 nan 4.420 nan 0.000 0.287 243 P C -1.184 175.989 177.300 -0.212 0.000 1.270 243 P CA -0.374 62.599 63.100 -0.212 0.000 0.844 243 P CB 1.840 33.455 31.700 -0.142 0.000 1.068 244 T N -1.117 113.254 114.554 -0.305 0.000 2.924 244 T HA 0.263 4.609 4.350 -0.006 0.000 0.291 244 T C 1.159 175.740 174.700 -0.199 0.000 1.045 244 T CA -0.785 61.199 62.100 -0.192 0.000 1.015 244 T CB 0.945 69.734 68.868 -0.132 0.000 1.103 244 T HN 0.106 nan 8.240 nan 0.000 0.496 245 L N 1.454 122.593 121.223 -0.141 0.000 2.051 245 L HA -0.104 4.232 4.340 -0.006 0.000 0.214 245 L C 2.059 178.835 176.870 -0.157 0.000 1.076 245 L CA 2.424 57.184 54.840 -0.133 0.000 0.758 245 L CB -0.771 41.223 42.059 -0.109 0.000 0.890 245 L HN 0.964 nan 8.230 nan 0.000 0.433 246 D N -1.120 119.190 120.400 -0.149 0.000 2.379 246 D HA 0.043 4.679 4.640 -0.006 0.000 0.243 246 D C 1.490 177.677 176.300 -0.188 0.000 1.088 246 D CA 0.772 54.684 54.000 -0.146 0.000 0.925 246 D CB -0.657 40.083 40.800 -0.100 0.000 0.888 246 D HN 0.435 nan 8.370 nan 0.000 0.529 247 G N -0.397 108.254 108.800 -0.248 0.000 2.143 247 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.249 247 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.249 247 G C 0.438 175.085 174.900 -0.422 0.000 0.981 247 G CA 0.706 45.621 45.100 -0.308 0.000 0.665 247 G HN 0.853 nan 8.290 nan 0.000 0.528 248 T N -2.158 112.141 114.554 -0.425 0.000 2.919 248 T HA 0.841 5.188 4.350 -0.006 0.000 0.282 248 T C -0.033 174.187 174.700 -0.799 0.000 1.020 248 T CA -0.885 60.992 62.100 -0.372 0.000 0.994 248 T CB 2.145 70.954 68.868 -0.099 0.000 1.180 248 T HN 0.390 nan 8.240 nan 0.000 0.566 249 F N -0.777 118.916 119.950 -0.429 0.000 2.639 249 F HA 0.686 5.209 4.527 -0.007 0.000 0.339 249 F C 0.137 175.563 175.800 -0.623 0.000 1.071 249 F CA -0.969 56.659 58.000 -0.620 0.000 0.994 249 F CB 1.824 40.307 39.000 -0.862 0.000 1.341 249 F HN 0.941 nan 8.300 nan 0.000 0.498 250 H N 0.346 119.315 119.070 -0.168 0.000 2.894 250 H HA 0.517 5.069 4.556 -0.006 0.000 0.367 250 H C -1.604 173.844 175.328 0.199 0.000 1.144 250 H CA -0.473 55.615 56.048 0.066 0.000 1.180 250 H CB 1.842 31.610 29.762 0.010 0.000 1.758 250 H HN 0.604 nan 8.280 nan 0.000 0.541 251 Q N 3.728 123.499 119.800 -0.049 0.000 2.313 251 Q HA 0.446 4.782 4.340 -0.006 0.000 0.260 251 Q C -1.619 174.286 176.000 -0.158 0.000 0.972 251 Q CA -0.763 55.069 55.803 0.049 0.000 0.886 251 Q CB 1.863 30.721 28.738 0.200 0.000 1.373 251 Q HN 0.905 nan 8.270 nan 0.000 0.416 252 G N 1.409 110.196 108.800 -0.021 0.000 2.448 252 G HA2 0.705 4.661 3.960 -0.006 0.000 0.324 252 G HA3 0.705 4.661 3.960 -0.006 0.000 0.324 252 G C -0.794 174.180 174.900 0.124 0.000 1.203 252 G CA -0.281 44.835 45.100 0.027 0.000 0.954 252 G HN 0.712 nan 8.290 nan 0.000 0.480 253 c N 0.024 118.734 118.600 0.182 0.000 3.080 253 c HA 0.919 5.486 4.570 -0.006 0.000 0.307 253 c C -1.131 173.228 174.090 0.449 0.000 1.311 253 c CA -0.963 55.492 56.329 0.210 0.000 1.533 253 c CB 1.007 43.591 42.510 0.123 0.000 1.970 253 c HN 0.871 nan 8.230 nan 0.000 0.467 254 Y N -1.057 119.427 120.300 0.307 0.000 2.625 254 Y HA 0.888 5.436 4.550 -0.002 0.000 0.338 254 Y C -1.114 174.655 175.900 -0.218 0.000 1.123 254 Y CA -1.308 56.856 58.100 0.106 0.000 1.046 254 Y CB 0.732 39.233 38.460 0.068 0.000 1.299 254 Y HN 0.554 nan 8.280 nan 0.000 0.464 255 V N -0.448 119.251 119.914 -0.359 0.000 2.932 255 V HA 0.896 5.012 4.120 -0.006 0.000 0.307 255 V C -0.367 175.527 176.094 -0.333 0.000 1.147 255 V CA -1.086 60.937 62.300 -0.462 0.000 0.951 255 V CB 1.208 32.522 31.823 -0.850 0.000 1.031 255 V HN 1.337 nan 8.190 nan 0.000 0.426 256 A N 4.778 127.455 122.820 -0.238 0.000 2.354 256 A HA 0.868 5.185 4.320 -0.006 0.000 0.281 256 A C -0.221 177.137 177.584 -0.376 0.000 1.174 256 A CA -0.260 51.629 52.037 -0.247 0.000 0.828 256 A CB -0.034 18.857 19.000 -0.182 0.000 1.099 256 A HN 1.471 nan 8.150 nan 0.000 0.516 257 I N -1.542 118.790 120.570 -0.398 0.000 3.042 257 I HA 0.726 4.893 4.170 -0.006 0.000 0.310 257 I C -1.047 174.901 176.117 -0.283 0.000 1.117 257 I CA -1.255 59.795 61.300 -0.417 0.000 1.003 257 I CB 1.932 39.581 38.000 -0.587 0.000 1.228 257 I HN 0.448 nan 8.210 nan 0.000 0.443 258 F N 1.720 121.646 119.950 -0.041 0.000 2.410 258 F HA 0.221 4.744 4.527 -0.006 0.000 0.348 258 F C 1.782 177.596 175.800 0.022 0.000 1.106 258 F CA -0.061 57.942 58.000 0.004 0.000 1.163 258 F CB 1.753 40.777 39.000 0.039 0.000 1.129 258 F HN 0.606 nan 8.300 nan 0.000 0.516 259 S N 1.866 117.690 115.700 0.207 0.000 2.528 259 S HA -0.193 4.274 4.470 -0.006 0.000 0.244 259 S C 2.037 176.726 174.600 0.148 0.000 0.982 259 S CA 0.799 59.075 58.200 0.127 0.000 0.953 259 S CB -0.491 62.766 63.200 0.095 0.000 0.754 259 S HN 0.627 nan 8.310 nan 0.000 0.529 260 N N 1.099 119.917 118.700 0.198 0.000 2.080 260 N HA -0.039 4.697 4.740 -0.006 0.000 0.189 260 N C 0.606 176.232 175.510 0.193 0.000 1.036 260 N CA 0.975 54.123 53.050 0.164 0.000 0.846 260 N CB -0.152 38.425 38.487 0.150 0.000 1.015 260 N HN 0.432 nan 8.380 nan 0.000 0.423 261 Q N 0.908 120.883 119.800 0.293 0.000 2.443 261 Q HA 0.139 4.475 4.340 -0.006 0.000 0.232 261 Q C -0.493 175.714 176.000 0.345 0.000 1.026 261 Q CA -0.102 55.911 55.803 0.350 0.000 0.924 261 Q CB 0.041 29.103 28.738 0.539 0.000 1.256 261 Q HN 0.139 nan 8.270 nan 0.000 0.519 262 N N 0.798 119.659 118.700 0.268 0.000 2.414 262 N HA 0.294 5.030 4.740 -0.006 0.000 0.256 262 N C -1.272 174.397 175.510 0.265 0.000 1.029 262 N CA 0.017 53.213 53.050 0.243 0.000 0.948 262 N CB 0.362 38.948 38.487 0.165 0.000 1.102 262 N HN 0.340 nan 8.380 nan 0.000 0.496 263 Y N -0.424 120.016 120.300 0.234 0.000 2.512 263 Y HA 0.474 5.021 4.550 -0.004 0.000 0.348 263 Y C 0.608 176.637 175.900 0.216 0.000 0.990 263 Y CA -0.695 57.541 58.100 0.228 0.000 1.033 263 Y CB 2.058 40.610 38.460 0.154 0.000 1.259 263 Y HN 0.391 nan 8.280 nan 0.000 0.461 264 T N -1.546 113.231 114.554 0.371 0.000 2.896 264 T HA 0.534 4.880 4.350 -0.006 0.000 0.297 264 T C -1.388 173.417 174.700 0.175 0.000 1.108 264 T CA -0.845 61.407 62.100 0.252 0.000 1.004 264 T CB 1.368 70.403 68.868 0.277 0.000 1.159 264 T HN 0.791 nan 8.240 nan 0.000 0.499 265 c N 2.325 120.955 118.600 0.050 0.000 2.322 265 c HA 0.775 5.342 4.570 -0.006 0.000 0.324 265 c C 0.169 174.185 174.090 -0.124 0.000 1.284 265 c CA -0.662 55.600 56.329 -0.112 0.000 1.606 265 c CB -0.103 42.296 42.510 -0.185 0.000 2.251 265 c HN 1.090 nan 8.230 nan 0.000 0.502 266 R N 4.764 125.166 120.500 -0.164 0.000 2.338 266 R HA 0.729 5.065 4.340 -0.006 0.000 0.317 266 R C -1.627 174.566 176.300 -0.179 0.000 0.968 266 R CA -0.324 55.686 56.100 -0.150 0.000 0.849 266 R CB 1.185 31.413 30.300 -0.119 0.000 1.128 266 R HN 0.665 nan 8.270 nan 0.000 0.448 267 V N 4.030 123.839 119.914 -0.175 0.000 2.443 267 V HA 0.317 4.433 4.120 -0.006 0.000 0.293 267 V C -0.515 175.519 176.094 -0.099 0.000 1.021 267 V CA -0.622 61.597 62.300 -0.135 0.000 0.848 267 V CB 2.046 33.817 31.823 -0.086 0.000 0.998 267 V HN 0.820 nan 8.190 nan 0.000 0.424 268 T N 4.596 119.122 114.554 -0.047 0.000 2.770 268 T HA 0.423 4.770 4.350 -0.006 0.000 0.283 268 T C -0.657 174.126 174.700 0.138 0.000 0.988 268 T CA -0.232 61.880 62.100 0.021 0.000 0.957 268 T CB 0.233 69.081 68.868 -0.033 0.000 0.930 268 T HN 0.725 nan 8.240 nan 0.000 0.443 269 H N 2.368 121.548 119.070 0.184 0.000 2.906 269 H HA 0.486 5.039 4.556 -0.006 0.000 0.324 269 H C 0.717 176.165 175.328 0.201 0.000 0.973 269 H CA 0.349 56.487 56.048 0.150 0.000 1.321 269 H CB 0.729 30.589 29.762 0.164 0.000 1.535 269 H HN 0.930 nan 8.280 nan 0.000 0.518 270 G N 4.894 113.568 108.800 -0.211 0.000 2.550 270 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.277 270 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.277 270 G C -0.016 174.890 174.900 0.010 0.000 1.190 270 G CA 0.107 45.121 45.100 -0.142 0.000 0.971 270 G HN 0.697 nan 8.290 nan 0.000 0.559 271 N N 0.973 119.716 118.700 0.071 0.000 3.209 271 N HA 0.363 5.099 4.740 -0.006 0.000 0.309 271 N C -0.941 174.671 175.510 0.170 0.000 1.384 271 N CA 0.454 53.553 53.050 0.082 0.000 1.173 271 N CB 0.196 38.725 38.487 0.070 0.000 1.460 271 N HN 0.558 nan 8.380 nan 0.000 0.534 272 W N 0.463 121.676 121.300 -0.145 0.000 3.624 272 W HA 0.270 4.926 4.660 -0.007 0.000 0.312 272 W C -1.509 174.895 176.519 -0.192 0.000 1.203 272 W CA -0.330 56.873 57.345 -0.238 0.000 1.225 272 W CB 1.148 30.235 29.460 -0.622 0.000 1.321 272 W HN -0.209 nan 8.180 nan 0.000 0.506 273 T N 5.224 119.424 114.554 -0.590 0.000 2.879 273 T HA 0.514 4.860 4.350 -0.006 0.000 0.290 273 T C -1.471 172.696 174.700 -0.888 0.000 0.993 273 T CA -0.518 61.236 62.100 -0.577 0.000 0.975 273 T CB 1.593 70.283 68.868 -0.297 0.000 0.981 273 T HN 0.357 nan 8.240 nan 0.000 0.439 274 V N 2.730 122.118 119.914 -0.877 0.000 2.667 274 V HA 0.730 4.847 4.120 -0.006 0.000 0.308 274 V C -0.899 174.998 176.094 -0.327 0.000 1.048 274 V CA -0.619 61.278 62.300 -0.671 0.000 0.928 274 V CB 1.916 33.341 31.823 -0.664 0.000 1.004 274 V HN 0.947 nan 8.190 nan 0.000 0.444 275 E N 5.201 125.271 120.200 -0.217 0.000 2.263 275 E HA 0.529 4.875 4.350 -0.006 0.000 0.268 275 E C -1.461 175.100 176.600 -0.066 0.000 0.884 275 E CA -0.674 55.655 56.400 -0.117 0.000 0.766 275 E CB 1.745 31.395 29.700 -0.083 0.000 1.196 275 E HN 0.710 nan 8.360 nan 0.000 0.416 276 I N 1.267 121.817 120.570 -0.033 0.000 2.608 276 I HA 0.626 4.793 4.170 -0.006 0.000 0.295 276 I C -2.890 173.243 176.117 0.027 0.000 1.049 276 I CA -2.979 58.318 61.300 -0.006 0.000 1.063 276 I CB 1.276 39.275 38.000 -0.002 0.000 1.248 276 I HN 0.299 nan 8.210 nan 0.000 0.424 277 P HA 0.341 nan 4.420 nan 0.000 0.271 277 P C 0.139 177.469 177.300 0.051 0.000 1.216 277 P CA -0.001 63.134 63.100 0.059 0.000 0.771 277 P CB 2.310 34.031 31.700 0.036 0.000 0.864 278 I N 1.228 121.852 120.570 0.089 0.000 4.124 278 I HA 0.011 4.177 4.170 -0.006 0.000 0.311 278 I C 0.434 176.572 176.117 0.035 0.000 1.259 278 I CA 0.529 61.850 61.300 0.035 0.000 1.315 278 I CB 0.622 38.664 38.000 0.071 0.000 1.223 278 I HN 0.419 nan 8.210 nan 0.000 0.441 279 S N 0.891 116.659 115.700 0.113 0.000 2.572 279 S HA 0.610 5.076 4.470 -0.006 0.000 0.274 279 S C -0.815 173.866 174.600 0.135 0.000 1.150 279 S CA -0.657 57.608 58.200 0.108 0.000 0.944 279 S CB 1.627 64.897 63.200 0.117 0.000 1.071 279 S HN -0.051 nan 8.310 nan 0.000 0.479 280 V N 0.068 120.039 119.914 0.094 0.000 2.487 280 V HA 0.999 5.115 4.120 -0.006 0.000 0.298 280 V C 0.088 176.224 176.094 0.070 0.000 1.028 280 V CA -0.226 62.121 62.300 0.080 0.000 0.860 280 V CB 0.216 32.068 31.823 0.049 0.000 0.991 280 V HN 1.310 nan 8.190 nan 0.000 0.427 281 T N 0.000 114.596 114.554 0.070 0.000 3.816 281 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 281 T CA 0.000 62.133 62.100 0.056 0.000 1.349 281 T CB 0.000 68.895 68.868 0.046 0.000 0.612 281 T HN 0.000 nan 8.240 nan 0.000 0.658