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 1xc1_1_I DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.012 0.000 0.688 2 I N -2.654 117.894 120.570 -0.036 0.000 2.994 2 I HA 0.728 4.898 4.170 -0.000 0.000 0.306 2 I C -0.970 175.107 176.117 -0.067 0.000 1.195 2 I CA -0.567 60.698 61.300 -0.058 0.000 1.001 2 I CB 2.753 40.690 38.000 -0.106 0.000 1.244 2 I HN 0.071 nan 8.210 nan 0.000 0.437 3 T N 3.432 117.966 114.554 -0.033 0.000 2.770 3 T HA 0.547 4.897 4.350 -0.000 0.000 0.283 3 T C -0.536 174.200 174.700 0.060 0.000 0.988 3 T CA -0.394 61.724 62.100 0.030 0.000 0.957 3 T CB 1.544 70.469 68.868 0.093 0.000 0.930 3 T HN 0.409 nan 8.240 nan 0.000 0.443 4 V N 4.711 124.678 119.914 0.090 0.000 2.347 4 V HA 0.313 4.432 4.120 -0.000 0.000 0.280 4 V C -0.788 175.532 176.094 0.378 0.000 1.021 4 V CA -0.993 61.413 62.300 0.176 0.000 0.847 4 V CB 0.594 32.465 31.823 0.079 0.000 0.990 4 V HN 0.726 nan 8.190 nan 0.000 0.444 5 Y N 3.933 124.350 120.300 0.196 0.000 2.486 5 Y HA 0.192 4.741 4.550 -0.000 0.000 0.348 5 Y C 0.902 176.988 175.900 0.310 0.000 1.000 5 Y CA -0.600 57.642 58.100 0.237 0.000 1.253 5 Y CB 0.290 38.907 38.460 0.261 0.000 1.140 5 Y HN 0.651 nan 8.280 nan 0.000 0.526 6 N N 2.017 120.904 118.700 0.311 0.000 2.437 6 N HA 0.257 4.996 4.740 -0.000 0.000 0.259 6 N C 0.778 176.352 175.510 0.105 0.000 0.983 6 N CA 0.018 53.205 53.050 0.228 0.000 0.937 6 N CB 0.866 39.471 38.487 0.197 0.000 1.122 6 N HN 0.887 nan 8.380 nan 0.000 0.499 7 G N 2.378 111.169 108.800 -0.015 0.000 2.762 7 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.209 7 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.209 7 G C 0.549 175.346 174.900 -0.172 0.000 1.134 7 G CA 0.065 45.120 45.100 -0.076 0.000 0.781 7 G HN 0.626 nan 8.290 nan 0.000 0.528 8 Q N 0.156 119.764 119.800 -0.319 0.000 2.306 8 Q HA 0.259 4.599 4.340 -0.000 0.000 0.241 8 Q C -0.137 175.796 176.000 -0.112 0.000 0.948 8 Q CA -0.842 54.756 55.803 -0.343 0.000 0.886 8 Q CB 0.430 28.707 28.738 -0.769 0.000 1.227 8 Q HN 0.391 nan 8.270 nan 0.000 0.457 9 H N 2.694 121.655 119.070 -0.182 0.000 3.219 9 H HA -0.140 4.416 4.556 -0.000 0.000 0.283 9 H C 0.541 175.852 175.328 -0.029 0.000 0.894 9 H CA 1.432 57.412 56.048 -0.114 0.000 1.406 9 H CB 0.594 30.258 29.762 -0.164 0.000 1.349 9 H HN 0.704 nan 8.280 nan 0.000 0.550 10 K N 3.501 123.683 120.400 -0.363 0.000 2.077 10 K HA -0.273 4.047 4.320 -0.000 0.000 0.213 10 K C 1.621 178.144 176.600 -0.127 0.000 1.051 10 K CA 2.357 58.518 56.287 -0.210 0.000 0.929 10 K CB -0.003 32.363 32.500 -0.223 0.000 0.715 10 K HN 0.680 nan 8.250 nan 0.000 0.451 11 E N 0.119 120.192 120.200 -0.211 0.000 2.274 11 E HA -0.096 4.253 4.350 -0.000 0.000 0.194 11 E C 1.741 178.416 176.600 0.124 0.000 0.996 11 E CA 0.925 57.333 56.400 0.013 0.000 0.840 11 E CB -0.003 29.750 29.700 0.088 0.000 0.772 11 E HN 0.362 nan 8.360 nan 0.000 0.491 12 A N 0.841 123.763 122.820 0.170 0.000 1.898 12 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 12 A C 2.305 180.027 177.584 0.230 0.000 1.183 12 A CA 1.262 53.416 52.037 0.195 0.000 0.622 12 A CB -0.508 18.599 19.000 0.178 0.000 0.824 12 A HN 0.282 nan 8.150 nan 0.000 0.444 13 A N -1.113 121.852 122.820 0.242 0.000 1.968 13 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 13 A C 2.076 179.784 177.584 0.206 0.000 1.169 13 A CA 1.350 53.571 52.037 0.305 0.000 0.638 13 A CB -0.371 18.812 19.000 0.306 0.000 0.812 13 A HN 0.464 nan 8.150 nan 0.000 0.446 14 Q N -0.483 119.401 119.800 0.141 0.000 2.167 14 Q HA -0.069 4.270 4.340 -0.000 0.000 0.202 14 Q C 2.359 178.441 176.000 0.136 0.000 0.970 14 Q CA 1.358 57.229 55.803 0.113 0.000 0.855 14 Q CB -0.477 28.304 28.738 0.071 0.000 0.911 14 Q HN 0.669 nan 8.270 nan 0.000 0.438 15 A N 0.736 123.646 122.820 0.151 0.000 1.898 15 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 15 A C 2.229 179.939 177.584 0.211 0.000 1.181 15 A CA 1.689 53.821 52.037 0.158 0.000 0.620 15 A CB -0.532 18.555 19.000 0.145 0.000 0.819 15 A HN 0.277 nan 8.150 nan 0.000 0.442 16 V N -2.989 117.073 119.914 0.246 0.000 2.951 16 V HA 0.217 4.337 4.120 -0.000 0.000 0.255 16 V C 2.360 178.745 176.094 0.485 0.000 1.088 16 V CA 1.220 63.740 62.300 0.366 0.000 1.109 16 V CB -1.043 30.912 31.823 0.220 0.000 0.724 16 V HN 0.450 nan 8.190 nan 0.000 0.471 17 A N 0.875 123.906 122.820 0.353 0.000 1.854 17 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 17 A C 2.015 179.730 177.584 0.219 0.000 1.192 17 A CA 1.703 53.919 52.037 0.298 0.000 0.611 17 A CB -0.705 18.387 19.000 0.153 0.000 0.832 17 A HN 0.506 nan 8.150 nan 0.000 0.442 18 D N 0.196 120.693 120.400 0.162 0.000 2.144 18 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 18 D C 2.187 178.552 176.300 0.108 0.000 0.984 18 D CA 1.403 55.464 54.000 0.102 0.000 0.834 18 D CB -0.251 40.601 40.800 0.086 0.000 0.955 18 D HN 0.423 nan 8.370 nan 0.000 0.465 19 A N 0.692 123.629 122.820 0.196 0.000 1.898 19 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 19 A C 2.030 179.697 177.584 0.138 0.000 1.181 19 A CA 0.760 52.946 52.037 0.248 0.000 0.620 19 A CB -0.863 18.387 19.000 0.416 0.000 0.819 19 A HN 0.214 nan 8.150 nan 0.000 0.442 20 F N 1.657 121.481 119.950 -0.210 0.000 2.102 20 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 20 F C 2.412 177.995 175.800 -0.361 0.000 1.105 20 F CA 2.245 59.749 58.000 -0.826 0.000 1.239 20 F CB -0.854 37.813 39.000 -0.555 0.000 0.991 20 F HN 0.211 nan 8.300 nan 0.000 0.474 21 T N 0.848 115.249 114.554 -0.255 0.000 2.622 21 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 21 T C 1.296 175.845 174.700 -0.252 0.000 1.047 21 T CA 1.200 63.124 62.100 -0.293 0.000 1.159 21 T CB -0.432 68.374 68.868 -0.105 0.000 0.863 21 T HN 0.113 nan 8.240 nan 0.000 0.422 22 R N 1.554 121.977 120.500 -0.129 0.000 3.641 22 R HA 0.402 4.742 4.340 -0.000 0.000 0.189 22 R C 0.558 176.804 176.300 -0.089 0.000 1.706 22 R CA 0.299 56.349 56.100 -0.083 0.000 1.311 22 R CB -0.302 29.986 30.300 -0.020 0.000 1.330 22 R HN 0.452 nan 8.270 nan 0.000 0.727 23 A N -0.399 122.326 122.820 -0.158 0.000 2.557 23 A HA -0.133 4.187 4.320 -0.000 0.000 0.183 23 A C 1.454 178.921 177.584 -0.196 0.000 1.851 23 A CA 0.230 52.190 52.037 -0.129 0.000 1.521 23 A CB -0.329 18.623 19.000 -0.081 0.000 1.343 23 A HN 0.463 nan 8.150 nan 0.000 0.335 24 T N -4.140 110.191 114.554 -0.372 0.000 3.045 24 T HA 0.473 4.823 4.350 -0.000 0.000 0.239 24 T C 1.887 176.406 174.700 -0.302 0.000 1.008 24 T CA 1.872 63.736 62.100 -0.394 0.000 1.143 24 T CB 0.569 68.987 68.868 -0.749 0.000 0.894 24 T HN 2.223 nan 8.240 nan 0.000 0.451 25 G N 1.389 109.986 108.800 -0.338 0.000 2.211 25 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.201 25 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.201 25 G C 0.013 174.786 174.900 -0.211 0.000 0.997 25 G CA -0.207 44.764 45.100 -0.214 0.000 0.652 25 G HN 0.647 nan 8.290 nan 0.000 0.500 26 I N 2.596 122.971 120.570 -0.326 0.000 2.379 26 I HA 0.253 4.422 4.170 -0.000 0.000 0.290 26 I C 0.920 176.961 176.117 -0.128 0.000 1.063 26 I CA -0.591 60.591 61.300 -0.197 0.000 1.351 26 I CB 1.065 38.987 38.000 -0.131 0.000 1.410 26 I HN 0.022 nan 8.210 nan 0.000 0.505 27 K N 7.193 127.555 120.400 -0.064 0.000 2.237 27 K HA 0.392 4.712 4.320 -0.000 0.000 0.270 27 K C -1.180 175.402 176.600 -0.031 0.000 1.015 27 K CA -0.123 56.139 56.287 -0.042 0.000 0.949 27 K CB 1.440 33.918 32.500 -0.037 0.000 0.976 27 K HN 0.391 nan 8.250 nan 0.000 0.472 28 V N 3.567 123.456 119.914 -0.041 0.000 2.656 28 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 28 V C -0.536 175.524 176.094 -0.057 0.000 1.051 28 V CA -0.911 61.330 62.300 -0.099 0.000 0.893 28 V CB 1.750 33.454 31.823 -0.198 0.000 0.999 28 V HN 0.839 nan 8.190 nan 0.000 0.426 29 K N 5.562 125.932 120.400 -0.049 0.000 2.425 29 K HA 0.696 5.016 4.320 -0.000 0.000 0.259 29 K C -0.941 175.669 176.600 0.017 0.000 0.978 29 K CA -0.611 55.671 56.287 -0.008 0.000 0.883 29 K CB 1.287 33.790 32.500 0.006 0.000 1.110 29 K HN 0.730 nan 8.250 nan 0.000 0.436 30 L N 1.576 122.815 121.223 0.027 0.000 2.343 30 L HA 0.557 4.896 4.340 -0.000 0.000 0.275 30 L C -0.812 176.080 176.870 0.037 0.000 1.056 30 L CA -0.672 54.204 54.840 0.060 0.000 0.804 30 L CB 1.387 43.491 42.059 0.076 0.000 1.203 30 L HN 0.535 nan 8.230 nan 0.000 0.440 31 N N 1.799 120.518 118.700 0.032 0.000 2.569 31 N HA 0.307 5.047 4.740 -0.000 0.000 0.254 31 N C -1.127 174.338 175.510 -0.074 0.000 1.004 31 N CA -0.545 52.455 53.050 -0.084 0.000 0.904 31 N CB 1.747 40.067 38.487 -0.279 0.000 1.165 31 N HN 0.663 nan 8.380 nan 0.000 0.513 32 S N 1.685 117.359 115.700 -0.044 0.000 2.499 32 S HA 0.737 5.207 4.470 -0.000 0.000 0.279 32 S C -0.160 174.418 174.600 -0.037 0.000 1.219 32 S CA -0.558 57.629 58.200 -0.021 0.000 1.062 32 S CB 1.399 64.587 63.200 -0.019 0.000 0.978 32 S HN 0.696 nan 8.310 nan 0.000 0.489 33 A N 2.847 125.661 122.820 -0.011 0.000 2.597 33 A HA 0.576 4.896 4.320 -0.000 0.000 0.292 33 A C -0.852 176.752 177.584 0.032 0.000 1.057 33 A CA -1.256 50.779 52.037 -0.004 0.000 0.674 33 A CB 0.808 19.791 19.000 -0.029 0.000 1.278 33 A HN 0.788 nan 8.150 nan 0.000 0.416 34 K N 0.941 121.361 120.400 0.034 0.000 2.469 34 K HA 0.319 4.639 4.320 -0.000 0.000 0.274 34 K C 1.155 177.811 176.600 0.092 0.000 0.983 34 K CA 0.385 56.699 56.287 0.046 0.000 0.974 34 K CB 0.408 32.934 32.500 0.043 0.000 0.913 34 K HN 1.093 nan 8.250 nan 0.000 0.493 35 G N 3.173 112.029 108.800 0.094 0.000 2.631 35 G HA2 -0.406 3.553 3.960 -0.000 0.000 0.219 35 G HA3 -0.406 3.553 3.960 -0.000 0.000 0.219 35 G C 1.044 176.099 174.900 0.258 0.000 1.214 35 G CA 1.314 46.539 45.100 0.208 0.000 0.785 35 G HN 1.009 nan 8.290 nan 0.000 0.596 36 D N 0.386 120.873 120.400 0.144 0.000 2.203 36 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 36 D C 2.197 178.542 176.300 0.076 0.000 0.997 36 D CA 1.524 55.586 54.000 0.104 0.000 0.863 36 D CB -0.631 40.210 40.800 0.068 0.000 0.928 36 D HN 0.536 nan 8.370 nan 0.000 0.458 37 Q N 0.059 119.903 119.800 0.073 0.000 2.083 37 Q HA 0.051 4.391 4.340 -0.000 0.000 0.198 37 Q C 2.721 178.742 176.000 0.035 0.000 0.969 37 Q CA 0.558 56.386 55.803 0.042 0.000 0.838 37 Q CB -0.032 28.724 28.738 0.030 0.000 0.900 37 Q HN 0.323 nan 8.270 nan 0.000 0.436 38 L N 0.296 121.564 121.223 0.076 0.000 2.083 38 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 38 L C 2.496 179.308 176.870 -0.096 0.000 1.083 38 L CA 0.879 55.760 54.840 0.067 0.000 0.752 38 L CB -0.609 41.614 42.059 0.273 0.000 0.899 38 L HN 0.214 nan 8.230 nan 0.000 0.433 39 A N 0.474 123.216 122.820 -0.130 0.000 1.902 39 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 39 A C 2.430 179.956 177.584 -0.096 0.000 1.181 39 A CA 1.778 53.694 52.037 -0.202 0.000 0.623 39 A CB -1.238 17.732 19.000 -0.051 0.000 0.818 39 A HN 0.432 nan 8.150 nan 0.000 0.443 40 G N -1.155 107.626 108.800 -0.032 0.000 2.418 40 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.217 40 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.217 40 G C 1.643 176.539 174.900 -0.007 0.000 1.158 40 G CA 1.058 46.151 45.100 -0.012 0.000 0.771 40 G HN 0.604 nan 8.290 nan 0.000 0.545 41 Q N -0.224 119.581 119.800 0.009 0.000 2.020 41 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 41 Q C 2.647 178.677 176.000 0.051 0.000 0.982 41 Q CA 1.194 57.026 55.803 0.049 0.000 0.838 41 Q CB -0.215 28.576 28.738 0.090 0.000 0.899 41 Q HN 0.551 nan 8.270 nan 0.000 0.423 42 I N 0.711 121.288 120.570 0.013 0.000 2.194 42 I HA -0.321 3.848 4.170 -0.000 0.000 0.246 42 I C 2.363 178.439 176.117 -0.069 0.000 1.093 42 I CA 0.996 62.248 61.300 -0.081 0.000 1.355 42 I CB -0.303 37.549 38.000 -0.247 0.000 1.046 42 I HN 0.129 nan 8.210 nan 0.000 0.413 43 K N 0.611 120.977 120.400 -0.057 0.000 2.057 43 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 43 K C 1.931 178.521 176.600 -0.017 0.000 1.050 43 K CA 1.215 57.481 56.287 -0.035 0.000 0.935 43 K CB -0.364 32.120 32.500 -0.026 0.000 0.715 43 K HN 0.419 nan 8.250 nan 0.000 0.439 44 E N 1.212 121.408 120.200 -0.007 0.000 2.031 44 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 44 E C 1.522 178.125 176.600 0.005 0.000 0.994 44 E CA 1.285 57.687 56.400 0.003 0.000 0.800 44 E CB 0.123 29.829 29.700 0.010 0.000 0.752 44 E HN 0.350 nan 8.360 nan 0.000 0.447 45 E N -0.082 120.124 120.200 0.011 0.000 2.106 45 E HA -0.028 4.321 4.350 -0.000 0.000 0.192 45 E C 1.451 178.047 176.600 -0.007 0.000 0.984 45 E CA 0.388 56.794 56.400 0.011 0.000 0.806 45 E CB -0.235 29.484 29.700 0.031 0.000 0.750 45 E HN 0.452 nan 8.360 nan 0.000 0.458 46 G N 1.132 109.920 108.800 -0.021 0.000 2.629 46 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.313 46 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.313 46 G C 1.153 176.036 174.900 -0.029 0.000 1.217 46 G CA 0.595 45.680 45.100 -0.025 0.000 0.994 46 G HN 0.312 nan 8.290 nan 0.000 0.549 47 S N 0.583 116.271 115.700 -0.019 0.000 2.447 47 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 47 S C 2.207 176.797 174.600 -0.016 0.000 1.006 47 S CA 1.689 59.879 58.200 -0.018 0.000 0.957 47 S CB -0.159 63.036 63.200 -0.010 0.000 0.773 47 S HN 0.540 nan 8.310 nan 0.000 0.507 48 R N 0.994 121.488 120.500 -0.010 0.000 2.299 48 R HA 0.191 4.530 4.340 -0.000 0.000 0.197 48 R C 0.735 177.033 176.300 -0.003 0.000 0.971 48 R CA -0.048 56.050 56.100 -0.003 0.000 1.030 48 R CB 0.002 30.304 30.300 0.005 0.000 0.932 48 R HN 0.082 nan 8.270 nan 0.000 0.477 49 S N 2.533 118.221 115.700 -0.021 0.000 2.546 49 S HA 0.048 4.518 4.470 -0.000 0.000 0.290 49 S C -1.317 173.250 174.600 -0.055 0.000 1.262 49 S CA -1.285 56.892 58.200 -0.038 0.000 1.083 49 S CB 0.736 63.869 63.200 -0.111 0.000 0.859 49 S HN 0.126 nan 8.310 nan 0.000 0.495 50 P HA 0.115 nan 4.420 nan 0.000 0.242 50 P C 0.024 177.298 177.300 -0.043 0.000 1.197 50 P CA 0.138 63.247 63.100 0.015 0.000 0.765 50 P CB -0.138 31.617 31.700 0.091 0.000 0.936 51 A N 0.604 123.271 122.820 -0.256 0.000 2.401 51 A HA 0.187 4.507 4.320 -0.000 0.000 0.259 51 A C 0.941 178.391 177.584 -0.223 0.000 1.103 51 A CA -0.149 51.617 52.037 -0.453 0.000 0.789 51 A CB 0.261 18.470 19.000 -1.320 0.000 1.035 51 A HN -0.026 nan 8.150 nan 0.000 0.491 52 D N 0.690 121.019 120.400 -0.117 0.000 2.463 52 D HA 0.172 4.812 4.640 -0.000 0.000 0.237 52 D C -0.119 176.183 176.300 0.002 0.000 1.013 52 D CA 1.015 54.987 54.000 -0.047 0.000 0.910 52 D CB 0.666 41.451 40.800 -0.026 0.000 1.080 52 D HN 0.298 nan 8.370 nan 0.000 0.498 53 V N 1.088 121.025 119.914 0.038 0.000 2.876 53 V HA 0.349 4.469 4.120 -0.000 0.000 0.312 53 V C -1.418 174.837 176.094 0.268 0.000 1.085 53 V CA -0.910 61.484 62.300 0.156 0.000 0.945 53 V CB 2.997 34.951 31.823 0.217 0.000 1.017 53 V HN -0.047 nan 8.190 nan 0.000 0.428 54 F N 4.474 124.497 119.950 0.122 0.000 2.445 54 F HA 0.577 5.104 4.527 -0.000 0.000 0.348 54 F C -1.255 174.693 175.800 0.247 0.000 1.125 54 F CA -1.426 56.672 58.000 0.163 0.000 0.983 54 F CB 1.155 40.211 39.000 0.093 0.000 1.198 54 F HN 0.513 nan 8.300 nan 0.000 0.436 55 Y N 5.426 125.652 120.300 -0.124 0.000 2.491 55 Y HA 0.528 5.078 4.550 -0.000 0.000 0.334 55 Y C -0.623 175.001 175.900 -0.461 0.000 0.969 55 Y CA -0.909 57.066 58.100 -0.209 0.000 1.241 55 Y CB 0.752 39.224 38.460 0.020 0.000 1.105 55 Y HN 0.528 nan 8.280 nan 0.000 0.503 56 S N 4.069 119.347 115.700 -0.704 0.000 2.537 56 S HA 0.297 4.767 4.470 -0.000 0.000 0.301 56 S C 0.699 175.012 174.600 -0.478 0.000 1.092 56 S CA -0.646 57.121 58.200 -0.722 0.000 1.048 56 S CB 0.844 63.459 63.200 -0.975 0.000 1.053 56 S HN 0.765 nan 8.310 nan 0.000 0.501 57 E N 3.067 123.056 120.200 -0.351 0.000 2.489 57 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 57 E C -0.379 176.118 176.600 -0.170 0.000 1.057 57 E CA 0.348 56.593 56.400 -0.257 0.000 0.866 57 E CB 0.049 29.628 29.700 -0.200 0.000 0.916 57 E HN 0.674 nan 8.360 nan 0.000 0.500 58 Q N 0.195 119.890 119.800 -0.174 0.000 2.337 58 Q HA 0.357 4.696 4.340 -0.000 0.000 0.270 58 Q C 0.587 176.471 176.000 -0.194 0.000 1.043 58 Q CA -0.642 55.088 55.803 -0.123 0.000 0.794 58 Q CB 2.104 30.808 28.738 -0.056 0.000 1.281 58 Q HN -0.022 nan 8.270 nan 0.000 0.446 59 I N 3.151 123.599 120.570 -0.205 0.000 2.617 59 I HA -0.074 4.096 4.170 -0.000 0.000 0.256 59 I C -0.836 175.096 176.117 -0.308 0.000 1.167 59 I CA 0.286 61.348 61.300 -0.398 0.000 1.469 59 I CB -1.512 36.264 38.000 -0.372 0.000 1.098 59 I HN 0.520 nan 8.210 nan 0.000 0.436 60 P HA -0.036 nan 4.420 nan 0.000 0.226 60 P C 1.412 178.701 177.300 -0.018 0.000 1.153 60 P CA 1.097 64.165 63.100 -0.054 0.000 0.777 60 P CB 0.240 31.936 31.700 -0.008 0.000 0.794 61 A N -0.183 122.637 122.820 0.001 0.000 1.930 61 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 61 A C 2.074 179.762 177.584 0.173 0.000 1.176 61 A CA 1.059 53.172 52.037 0.127 0.000 0.632 61 A CB -1.238 17.921 19.000 0.265 0.000 0.819 61 A HN 0.068 nan 8.150 nan 0.000 0.445 62 L N -0.338 120.902 121.223 0.030 0.000 2.109 62 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 62 L C 2.921 179.761 176.870 -0.050 0.000 1.086 62 L CA 1.719 56.526 54.840 -0.055 0.000 0.760 62 L CB -0.985 40.720 42.059 -0.592 0.000 0.910 62 L HN 0.357 nan 8.230 nan 0.000 0.437 63 A N -0.481 122.283 122.820 -0.092 0.000 1.902 63 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 63 A C 2.447 180.095 177.584 0.108 0.000 1.181 63 A CA 2.298 54.393 52.037 0.096 0.000 0.623 63 A CB -1.117 17.931 19.000 0.080 0.000 0.818 63 A HN 0.520 nan 8.150 nan 0.000 0.443 64 T N -2.081 112.513 114.554 0.067 0.000 2.904 64 T HA 0.045 4.394 4.350 -0.000 0.000 0.267 64 T C 1.719 176.452 174.700 0.055 0.000 1.059 64 T CA 1.238 63.372 62.100 0.057 0.000 1.137 64 T CB -0.405 68.487 68.868 0.040 0.000 0.879 64 T HN 0.284 nan 8.240 nan 0.000 0.467 65 L N 0.795 122.056 121.223 0.063 0.000 2.395 65 L HA 0.080 4.420 4.340 -0.000 0.000 0.218 65 L C 2.789 179.714 176.870 0.091 0.000 1.130 65 L CA 0.596 55.466 54.840 0.049 0.000 0.826 65 L CB -0.308 41.768 42.059 0.029 0.000 0.941 65 L HN 0.332 nan 8.230 nan 0.000 0.451 66 S N -0.054 115.732 115.700 0.143 0.000 2.371 66 S HA 0.009 4.479 4.470 -0.000 0.000 0.221 66 S C 2.214 176.879 174.600 0.108 0.000 1.036 66 S CA 0.835 59.135 58.200 0.167 0.000 0.965 66 S CB -0.026 63.339 63.200 0.276 0.000 0.845 66 S HN 0.439 nan 8.310 nan 0.000 0.475 67 A N 1.532 124.411 122.820 0.100 0.000 1.978 67 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 67 A C 2.080 179.694 177.584 0.049 0.000 1.170 67 A CA 1.672 53.751 52.037 0.069 0.000 0.636 67 A CB -0.747 18.291 19.000 0.064 0.000 0.810 67 A HN 0.509 nan 8.150 nan 0.000 0.448 68 A N -1.235 121.612 122.820 0.045 0.000 2.251 68 A HA 0.182 4.502 4.320 -0.000 0.000 0.209 68 A C 0.983 178.584 177.584 0.028 0.000 1.187 68 A CA 0.563 52.617 52.037 0.028 0.000 0.823 68 A CB -0.580 18.430 19.000 0.017 0.000 0.846 68 A HN 0.594 nan 8.150 nan 0.000 0.486 69 N N -0.801 117.924 118.700 0.041 0.000 2.727 69 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 69 N C 0.280 175.809 175.510 0.031 0.000 1.048 69 N CA 0.849 53.922 53.050 0.039 0.000 0.714 69 N CB -1.093 37.411 38.487 0.028 0.000 0.959 69 N HN 0.560 nan 8.380 nan 0.000 0.544 70 L N -0.707 120.536 121.223 0.033 0.000 2.585 70 L HA 0.178 4.518 4.340 -0.000 0.000 0.226 70 L C 0.471 177.360 176.870 0.031 0.000 1.113 70 L CA -0.012 54.837 54.840 0.016 0.000 0.876 70 L CB 0.145 42.198 42.059 -0.010 0.000 1.072 70 L HN 0.054 nan 8.230 nan 0.000 0.468 71 L N 0.501 121.764 121.223 0.066 0.000 2.312 71 L HA 0.231 4.571 4.340 -0.000 0.000 0.281 71 L C 0.517 177.431 176.870 0.074 0.000 1.070 71 L CA 0.071 54.968 54.840 0.095 0.000 0.805 71 L CB 0.735 42.895 42.059 0.168 0.000 1.174 71 L HN -0.047 nan 8.230 nan 0.000 0.434 72 E N 4.380 124.622 120.200 0.070 0.000 2.289 72 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 72 E C -2.199 174.430 176.600 0.048 0.000 1.032 72 E CA -1.668 54.762 56.400 0.050 0.000 0.854 72 E CB 1.080 30.807 29.700 0.045 0.000 1.046 72 E HN 0.315 nan 8.360 nan 0.000 0.409 73 P HA 0.047 nan 4.420 nan 0.000 0.266 73 P C -0.590 176.716 177.300 0.010 0.000 1.195 73 P CA 0.369 63.473 63.100 0.008 0.000 0.768 73 P CB 0.510 32.209 31.700 -0.003 0.000 0.838 74 L N 4.795 126.014 121.223 -0.005 0.000 2.342 74 L HA 0.512 4.851 4.340 -0.000 0.000 0.271 74 L C -2.179 174.681 176.870 -0.017 0.000 1.008 74 L CA -2.431 52.409 54.840 -0.001 0.000 0.818 74 L CB 1.638 43.700 42.059 0.006 0.000 1.296 74 L HN 0.188 nan 8.230 nan 0.000 0.427 75 P HA 0.105 nan 4.420 nan 0.000 0.271 75 P C 0.224 177.512 177.300 -0.020 0.000 1.216 75 P CA -0.220 62.874 63.100 -0.011 0.000 0.776 75 P CB 1.113 32.814 31.700 0.002 0.000 0.881 76 A N 2.695 125.499 122.820 -0.027 0.000 2.032 76 A HA -0.239 4.080 4.320 -0.000 0.000 0.221 76 A C 2.383 179.954 177.584 -0.022 0.000 1.165 76 A CA 2.305 54.322 52.037 -0.033 0.000 0.645 76 A CB -1.537 17.444 19.000 -0.032 0.000 0.807 76 A HN 0.572 nan 8.150 nan 0.000 0.453 77 S N -1.007 114.686 115.700 -0.011 0.000 2.380 77 S HA -0.208 4.261 4.470 -0.000 0.000 0.229 77 S C 1.974 176.573 174.600 -0.001 0.000 1.043 77 S CA 2.538 60.737 58.200 -0.001 0.000 1.038 77 S CB -0.594 62.610 63.200 0.007 0.000 0.872 77 S HN 0.625 nan 8.310 nan 0.000 0.456 78 T N 1.689 116.240 114.554 -0.005 0.000 2.894 78 T HA 0.231 4.581 4.350 -0.000 0.000 0.258 78 T C 1.770 176.460 174.700 -0.017 0.000 1.043 78 T CA 1.148 63.244 62.100 -0.006 0.000 1.141 78 T CB -0.226 68.641 68.868 -0.002 0.000 0.873 78 T HN 0.405 nan 8.240 nan 0.000 0.449 79 I N 2.674 123.226 120.570 -0.030 0.000 2.202 79 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 79 I C 2.305 178.396 176.117 -0.043 0.000 1.091 79 I CA 1.342 62.614 61.300 -0.047 0.000 1.368 79 I CB -0.626 37.324 38.000 -0.083 0.000 1.058 79 I HN 0.439 nan 8.210 nan 0.000 0.410 80 N N 0.490 119.168 118.700 -0.037 0.000 2.585 80 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 80 N C 1.536 177.033 175.510 -0.022 0.000 1.102 80 N CA 0.419 53.450 53.050 -0.032 0.000 0.920 80 N CB -0.158 38.315 38.487 -0.025 0.000 0.963 80 N HN 0.368 nan 8.380 nan 0.000 0.447 81 E N 0.855 121.046 120.200 -0.015 0.000 2.106 81 E HA -0.119 4.230 4.350 -0.000 0.000 0.192 81 E C 1.556 178.147 176.600 -0.014 0.000 0.984 81 E CA 1.682 58.079 56.400 -0.005 0.000 0.806 81 E CB 0.058 29.756 29.700 -0.005 0.000 0.750 81 E HN 0.694 nan 8.360 nan 0.000 0.458 82 T N -2.023 112.520 114.554 -0.018 0.000 3.043 82 T HA 0.133 4.483 4.350 -0.000 0.000 0.272 82 T C 0.666 175.349 174.700 -0.028 0.000 0.990 82 T CA -0.589 61.503 62.100 -0.014 0.000 0.897 82 T CB -0.133 68.739 68.868 0.007 0.000 1.111 82 T HN 0.024 nan 8.240 nan 0.000 0.529 83 R N 1.502 121.976 120.500 -0.042 0.000 2.609 83 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 83 R C 0.574 176.840 176.300 -0.055 0.000 1.403 83 R CA -0.566 55.499 56.100 -0.058 0.000 1.138 83 R CB -0.145 30.114 30.300 -0.069 0.000 1.142 83 R HN 0.231 nan 8.270 nan 0.000 0.559 84 G N 2.028 110.797 108.800 -0.053 0.000 2.613 84 G HA2 0.263 4.223 3.960 -0.000 0.000 0.303 84 G HA3 0.263 4.223 3.960 -0.000 0.000 0.303 84 G C -0.845 174.027 174.900 -0.046 0.000 1.312 84 G CA -1.320 43.754 45.100 -0.044 0.000 1.036 84 G HN 0.607 nan 8.290 nan 0.000 0.513 85 K N -0.902 119.479 120.400 -0.032 0.000 2.448 85 K HA 0.408 4.728 4.320 -0.000 0.000 0.278 85 K C 0.959 177.546 176.600 -0.022 0.000 1.009 85 K CA 0.395 56.666 56.287 -0.027 0.000 0.995 85 K CB 0.766 33.255 32.500 -0.018 0.000 0.917 85 K HN 1.452 nan 8.250 nan 0.000 0.481 86 G N 1.276 110.058 108.800 -0.030 0.000 2.205 86 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 86 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 86 G C 0.030 174.859 174.900 -0.119 0.000 0.980 86 G CA 0.151 45.239 45.100 -0.019 0.000 0.632 86 G HN 0.519 nan 8.290 nan 0.000 0.533 87 V N 2.331 122.134 119.914 -0.186 0.000 2.498 87 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 87 V C -1.254 174.658 176.094 -0.303 0.000 1.048 87 V CA -1.354 60.708 62.300 -0.396 0.000 0.967 87 V CB 1.301 32.993 31.823 -0.220 0.000 0.988 87 V HN 0.136 nan 8.190 nan 0.000 0.473 88 P HA 0.206 nan 4.420 nan 0.000 0.267 88 P C -1.001 176.300 177.300 0.003 0.000 1.200 88 P CA 0.054 63.126 63.100 -0.047 0.000 0.772 88 P CB 0.524 32.288 31.700 0.108 0.000 0.855 89 V N 2.061 121.923 119.914 -0.085 0.000 2.525 89 V HA 0.530 4.649 4.120 -0.000 0.000 0.299 89 V C 0.163 175.901 176.094 -0.594 0.000 1.034 89 V CA -1.138 60.958 62.300 -0.340 0.000 0.863 89 V CB 1.542 33.234 31.823 -0.218 0.000 0.999 89 V HN 0.696 nan 8.190 nan 0.000 0.423 90 A N 3.382 125.424 122.820 -1.297 0.000 2.511 90 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 90 A C 1.455 178.730 177.584 -0.515 0.000 1.069 90 A CA 0.581 51.847 52.037 -1.286 0.000 0.763 90 A CB 0.542 18.417 19.000 -1.876 0.000 1.001 90 A HN 1.457 nan 8.150 nan 0.000 0.498 91 A N 2.063 124.728 122.820 -0.258 0.000 1.930 91 A HA 0.013 4.332 4.320 -0.000 0.000 0.215 91 A C 1.741 179.245 177.584 -0.134 0.000 1.176 91 A CA 1.180 53.133 52.037 -0.140 0.000 0.632 91 A CB -0.143 18.828 19.000 -0.049 0.000 0.819 91 A HN 0.638 nan 8.150 nan 0.000 0.445 92 K N -0.265 120.054 120.400 -0.135 0.000 2.404 92 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 92 K C -0.173 176.347 176.600 -0.133 0.000 1.023 92 K CA 0.256 56.487 56.287 -0.093 0.000 1.094 92 K CB 0.052 32.534 32.500 -0.029 0.000 0.841 92 K HN 0.592 nan 8.250 nan 0.000 0.523 93 K N 0.796 121.051 120.400 -0.242 0.000 3.088 93 K HA -0.188 4.132 4.320 -0.000 0.000 0.273 93 K C -0.199 176.300 176.600 -0.169 0.000 1.111 93 K CA 1.306 57.450 56.287 -0.238 0.000 0.803 93 K CB -1.273 31.142 32.500 -0.142 0.000 1.226 93 K HN 0.308 nan 8.250 nan 0.000 0.485 94 D N -0.186 120.119 120.400 -0.157 0.000 2.339 94 D HA -0.009 4.631 4.640 -0.000 0.000 0.217 94 D C 0.680 177.077 176.300 0.161 0.000 1.050 94 D CA 0.249 54.260 54.000 0.018 0.000 0.856 94 D CB -0.100 40.758 40.800 0.098 0.000 0.922 94 D HN 0.510 nan 8.370 nan 0.000 0.518 95 W N -1.048 120.271 121.300 0.031 0.000 3.025 95 W HA 0.683 5.343 4.660 -0.001 0.000 0.343 95 W C -2.171 174.354 176.519 0.011 0.000 1.246 95 W CA -1.391 55.974 57.345 0.034 0.000 1.178 95 W CB 0.773 30.265 29.460 0.053 0.000 1.463 95 W HN -0.279 nan 8.180 nan 0.000 0.578 96 V N 1.513 121.725 119.914 0.496 0.000 2.841 96 V HA 0.762 4.881 4.120 -0.000 0.000 0.310 96 V C -0.472 175.878 176.094 0.427 0.000 1.090 96 V CA -0.486 62.001 62.300 0.311 0.000 0.930 96 V CB 1.460 33.348 31.823 0.108 0.000 1.014 96 V HN 0.970 nan 8.190 nan 0.000 0.425 97 A N 5.652 128.686 122.820 0.357 0.000 2.401 97 A HA 0.652 4.972 4.320 -0.000 0.000 0.259 97 A C 0.302 177.975 177.584 0.148 0.000 1.103 97 A CA -0.083 52.106 52.037 0.253 0.000 0.789 97 A CB 0.583 19.670 19.000 0.145 0.000 1.035 97 A HN 0.998 nan 8.150 nan 0.000 0.491 98 L N 1.546 122.857 121.223 0.147 0.000 2.586 98 L HA 0.202 4.542 4.340 -0.000 0.000 0.204 98 L C 1.026 177.971 176.870 0.126 0.000 1.053 98 L CA 0.895 55.805 54.840 0.117 0.000 0.856 98 L CB 0.072 42.211 42.059 0.133 0.000 1.192 98 L HN 0.853 nan 8.230 nan 0.000 0.484 99 S N -1.337 114.457 115.700 0.156 0.000 2.705 99 S HA 0.804 5.274 4.470 -0.000 0.000 0.280 99 S C -0.595 174.108 174.600 0.171 0.000 1.174 99 S CA -0.305 57.984 58.200 0.150 0.000 0.823 99 S CB 1.930 65.178 63.200 0.080 0.000 1.162 99 S HN 0.065 nan 8.310 nan 0.000 0.487 100 G N -0.122 108.750 108.800 0.120 0.000 2.612 100 G HA2 0.704 4.664 3.960 -0.000 0.000 0.298 100 G HA3 0.704 4.664 3.960 -0.000 0.000 0.298 100 G C -1.536 173.393 174.900 0.048 0.000 1.336 100 G CA -1.036 44.035 45.100 -0.050 0.000 0.953 100 G HN 0.719 nan 8.290 nan 0.000 0.482 101 R N 0.183 120.649 120.500 -0.056 0.000 2.670 101 R HA 0.718 5.058 4.340 -0.000 0.000 0.289 101 R C -0.804 175.512 176.300 0.027 0.000 0.965 101 R CA -0.772 55.395 56.100 0.112 0.000 0.899 101 R CB 2.329 32.702 30.300 0.122 0.000 1.173 101 R HN 0.493 nan 8.270 nan 0.000 0.456 102 S N 1.215 116.997 115.700 0.137 0.000 2.536 102 S HA 0.434 4.904 4.470 -0.000 0.000 0.298 102 S C -0.373 174.269 174.600 0.070 0.000 1.083 102 S CA -0.893 57.333 58.200 0.043 0.000 0.995 102 S CB 1.021 64.234 63.200 0.022 0.000 1.058 102 S HN 0.406 nan 8.310 nan 0.000 0.488 103 R N 1.501 122.005 120.500 0.008 0.000 2.641 103 R HA 0.495 4.835 4.340 -0.000 0.000 0.269 103 R C -0.005 176.232 176.300 -0.105 0.000 1.074 103 R CA -0.160 55.927 56.100 -0.022 0.000 1.133 103 R CB 0.859 31.145 30.300 -0.023 0.000 1.029 103 R HN 0.632 nan 8.270 nan 0.000 0.488 104 V N -1.959 117.848 119.914 -0.178 0.000 3.226 104 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 104 V C -0.952 174.970 176.094 -0.286 0.000 1.336 104 V CA -1.008 61.077 62.300 -0.360 0.000 1.066 104 V CB 2.361 33.846 31.823 -0.563 0.000 1.087 104 V HN 0.331 nan 8.190 nan 0.000 0.451 105 V N 1.814 121.535 119.914 -0.321 0.000 2.350 105 V HA 0.553 4.673 4.120 -0.000 0.000 0.285 105 V C 0.014 175.980 176.094 -0.214 0.000 1.014 105 V CA -0.412 61.718 62.300 -0.283 0.000 0.831 105 V CB 1.334 32.971 31.823 -0.309 0.000 1.000 105 V HN 0.927 nan 8.190 nan 0.000 0.433 106 V N 7.834 127.617 119.914 -0.217 0.000 2.567 106 V HA 0.722 4.842 4.120 -0.000 0.000 0.289 106 V C -0.774 175.274 176.094 -0.076 0.000 1.049 106 V CA -0.045 62.120 62.300 -0.225 0.000 0.969 106 V CB 1.436 33.115 31.823 -0.240 0.000 0.995 106 V HN 0.875 nan 8.190 nan 0.000 0.471 107 Y N 2.434 122.623 120.300 -0.184 0.000 2.597 107 Y HA 0.627 5.176 4.550 -0.000 0.000 0.340 107 Y C -0.904 174.973 175.900 -0.038 0.000 1.097 107 Y CA -1.695 56.349 58.100 -0.093 0.000 1.037 107 Y CB 1.236 39.664 38.460 -0.054 0.000 1.305 107 Y HN 0.539 nan 8.280 nan 0.000 0.463 108 D N 1.216 121.689 120.400 0.122 0.000 2.336 108 D HA 0.174 4.813 4.640 -0.000 0.000 0.249 108 D C 0.451 176.859 176.300 0.180 0.000 1.213 108 D CA 0.125 54.171 54.000 0.077 0.000 0.870 108 D CB 1.484 42.330 40.800 0.076 0.000 1.076 108 D HN 0.748 nan 8.370 nan 0.000 0.483 109 T N 3.751 118.352 114.554 0.078 0.000 3.155 109 T HA -0.043 4.306 4.350 -0.000 0.000 0.264 109 T C 1.672 176.466 174.700 0.158 0.000 1.160 109 T CA 0.698 62.902 62.100 0.173 0.000 1.075 109 T CB 0.134 69.049 68.868 0.078 0.000 0.921 109 T HN 0.372 nan 8.240 nan 0.000 0.533 110 R N 0.266 120.837 120.500 0.118 0.000 2.156 110 R HA 0.171 4.510 4.340 -0.000 0.000 0.207 110 R C 2.153 178.497 176.300 0.072 0.000 1.040 110 R CA 0.437 56.583 56.100 0.076 0.000 1.013 110 R CB 0.185 30.498 30.300 0.023 0.000 0.931 110 R HN 0.108 nan 8.270 nan 0.000 0.465 111 K N 0.454 120.909 120.400 0.092 0.000 2.284 111 K HA 0.138 4.457 4.320 -0.000 0.000 0.198 111 K C 0.717 177.370 176.600 0.087 0.000 1.048 111 K CA 0.587 56.920 56.287 0.078 0.000 0.987 111 K CB 0.258 32.806 32.500 0.081 0.000 0.800 111 K HN 0.072 nan 8.250 nan 0.000 0.486 112 L N -3.595 117.710 121.223 0.137 0.000 2.963 112 L HA 0.530 4.870 4.340 -0.000 0.000 0.273 112 L C -0.588 176.353 176.870 0.119 0.000 1.078 112 L CA -0.927 53.972 54.840 0.098 0.000 0.970 112 L CB 1.530 43.636 42.059 0.079 0.000 1.564 112 L HN -0.052 nan 8.230 nan 0.000 0.381 113 S N -2.095 113.595 115.700 -0.017 0.000 2.794 113 S HA 0.545 5.015 4.470 -0.000 0.000 0.299 113 S C 0.638 175.072 174.600 -0.277 0.000 1.179 113 S CA 0.225 58.389 58.200 -0.059 0.000 0.838 113 S CB 1.291 64.523 63.200 0.055 0.000 1.206 113 S HN 0.919 nan 8.310 nan 0.000 0.523 114 E N 1.162 121.250 120.200 -0.187 0.000 2.114 114 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 114 E C 1.463 178.015 176.600 -0.079 0.000 1.008 114 E CA 2.127 58.440 56.400 -0.145 0.000 0.810 114 E CB -0.441 29.260 29.700 0.002 0.000 0.739 114 E HN 0.654 nan 8.360 nan 0.000 0.456 115 K N -0.204 120.173 120.400 -0.038 0.000 2.283 115 K HA -0.081 4.238 4.320 -0.000 0.000 0.202 115 K C 0.642 177.240 176.600 -0.004 0.000 1.048 115 K CA 1.155 57.436 56.287 -0.010 0.000 0.948 115 K CB 0.128 32.628 32.500 0.000 0.000 0.742 115 K HN 0.204 nan 8.250 nan 0.000 0.458 116 D N 0.473 120.866 120.400 -0.011 0.000 2.342 116 D HA 0.103 4.742 4.640 -0.000 0.000 0.221 116 D C 0.152 176.560 176.300 0.180 0.000 1.101 116 D CA 0.271 54.297 54.000 0.044 0.000 0.837 116 D CB 0.329 41.143 40.800 0.024 0.000 0.938 116 D HN 0.109 nan 8.370 nan 0.000 0.508 117 L N 0.765 122.046 121.223 0.095 0.000 2.334 117 L HA 0.277 4.617 4.340 -0.000 0.000 0.270 117 L C 0.709 177.626 176.870 0.079 0.000 1.018 117 L CA -0.942 53.983 54.840 0.141 0.000 0.811 117 L CB 1.483 43.532 42.059 -0.018 0.000 1.271 117 L HN -0.277 nan 8.230 nan 0.000 0.443 118 E N 1.112 121.277 120.200 -0.057 0.000 2.343 118 E HA 0.124 4.474 4.350 -0.000 0.000 0.269 118 E C 0.099 176.647 176.600 -0.087 0.000 1.047 118 E CA -0.232 56.040 56.400 -0.213 0.000 0.874 118 E CB 1.222 30.470 29.700 -0.752 0.000 1.033 118 E HN 0.387 nan 8.360 nan 0.000 0.409 119 K N 0.396 120.759 120.400 -0.062 0.000 2.432 119 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 119 K C 0.779 177.373 176.600 -0.011 0.000 1.038 119 K CA 0.297 56.576 56.287 -0.014 0.000 0.986 119 K CB 0.363 32.845 32.500 -0.029 0.000 0.782 119 K HN 0.190 nan 8.250 nan 0.000 0.485 120 S N -0.237 115.429 115.700 -0.058 0.000 2.548 120 S HA 0.183 4.653 4.470 -0.000 0.000 0.286 120 S C 0.491 175.074 174.600 -0.027 0.000 1.098 120 S CA -0.750 57.425 58.200 -0.041 0.000 0.930 120 S CB 2.158 65.325 63.200 -0.055 0.000 1.070 120 S HN -0.075 nan 8.310 nan 0.000 0.480 121 V N 5.513 125.450 119.914 0.038 0.000 2.667 121 V HA 0.030 4.149 4.120 -0.000 0.000 0.252 121 V C 1.757 178.026 176.094 0.291 0.000 1.065 121 V CA 1.664 64.086 62.300 0.203 0.000 1.083 121 V CB -0.659 31.201 31.823 0.061 0.000 0.692 121 V HN 0.868 nan 8.190 nan 0.000 0.468 122 L N 0.408 121.670 121.223 0.066 0.000 2.265 122 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 122 L C 2.078 179.084 176.870 0.226 0.000 1.117 122 L CA 1.183 56.133 54.840 0.183 0.000 0.782 122 L CB -0.738 41.326 42.059 0.008 0.000 0.914 122 L HN 0.391 nan 8.230 nan 0.000 0.441 123 N N -0.782 117.921 118.700 0.006 0.000 2.494 123 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 123 N C 1.313 176.706 175.510 -0.195 0.000 1.076 123 N CA 0.823 53.809 53.050 -0.108 0.000 0.908 123 N CB 0.004 38.371 38.487 -0.200 0.000 0.967 123 N HN 0.378 nan 8.380 nan 0.000 0.449 124 Y N 0.557 120.805 120.300 -0.088 0.000 2.529 124 Y HA 0.196 4.745 4.550 -0.000 0.000 0.290 124 Y C 1.496 177.338 175.900 -0.098 0.000 1.177 124 Y CA -0.147 57.748 58.100 -0.343 0.000 1.305 124 Y CB 0.030 38.216 38.460 -0.455 0.000 1.047 124 Y HN -0.043 nan 8.280 nan 0.000 0.522 125 A N 0.471 123.329 122.820 0.062 0.000 2.988 125 A HA 0.375 4.695 4.320 -0.000 0.000 0.288 125 A C 0.496 178.086 177.584 0.010 0.000 1.385 125 A CA 0.092 52.131 52.037 0.003 0.000 1.001 125 A CB -1.079 17.872 19.000 -0.081 0.000 1.071 125 A HN 0.208 nan 8.150 nan 0.000 0.608 126 T N -4.344 110.146 114.554 -0.107 0.000 2.887 126 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 126 T C -2.173 171.961 174.700 -0.943 0.000 1.087 126 T CA -1.585 60.270 62.100 -0.407 0.000 1.009 126 T CB 1.992 70.785 68.868 -0.126 0.000 1.203 126 T HN -0.052 nan 8.240 nan 0.000 0.518 127 P HA -0.162 nan 4.420 nan 0.000 0.218 127 P C 1.338 178.425 177.300 -0.355 0.000 1.148 127 P CA 1.149 63.763 63.100 -0.810 0.000 0.822 127 P CB 0.152 31.674 31.700 -0.297 0.000 0.784 128 K N -0.479 119.729 120.400 -0.321 0.000 2.173 128 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 128 K C 0.578 176.837 176.600 -0.569 0.000 1.046 128 K CA 1.327 57.365 56.287 -0.415 0.000 0.929 128 K CB -0.400 31.819 32.500 -0.468 0.000 0.720 128 K HN 0.187 nan 8.250 nan 0.000 0.453 129 W N 2.418 123.656 121.300 -0.103 0.000 2.817 129 W HA 0.257 4.917 4.660 -0.000 0.000 0.433 129 W C -0.670 175.879 176.519 0.051 0.000 0.838 129 W CA -0.759 56.591 57.345 0.009 0.000 2.356 129 W CB 0.415 29.931 29.460 0.093 0.000 1.216 129 W HN -0.251 nan 8.180 nan 0.000 0.793 130 K N 2.091 122.579 120.400 0.146 0.000 2.383 130 K HA 0.014 4.334 4.320 -0.000 0.000 0.286 130 K C 0.513 177.208 176.600 0.158 0.000 1.051 130 K CA 0.019 56.435 56.287 0.214 0.000 0.974 130 K CB 0.304 32.922 32.500 0.197 0.000 0.968 130 K HN 0.143 nan 8.250 nan 0.000 0.475 131 N N 2.049 120.850 118.700 0.168 0.000 2.708 131 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 131 N C 0.081 175.683 175.510 0.153 0.000 1.123 131 N CA 1.106 54.231 53.050 0.126 0.000 0.739 131 N CB -0.731 37.802 38.487 0.077 0.000 1.113 131 N HN 0.628 nan 8.380 nan 0.000 0.561 132 R N -0.638 120.002 120.500 0.234 0.000 2.446 132 R HA 0.328 4.668 4.340 -0.000 0.000 0.254 132 R C 0.001 176.537 176.300 0.392 0.000 0.918 132 R CA -0.161 56.125 56.100 0.310 0.000 1.069 132 R CB 0.923 31.430 30.300 0.345 0.000 1.194 132 R HN 0.132 nan 8.270 nan 0.000 0.534 133 I N 0.318 121.076 120.570 0.314 0.000 2.499 133 I HA 0.457 4.626 4.170 -0.000 0.000 0.288 133 I C -0.591 175.621 176.117 0.158 0.000 1.048 133 I CA -0.673 60.719 61.300 0.154 0.000 1.062 133 I CB 1.837 39.867 38.000 0.049 0.000 1.238 133 I HN 0.019 nan 8.210 nan 0.000 0.426 134 G N 5.944 114.822 108.800 0.129 0.000 2.441 134 G HA2 0.653 4.613 3.960 -0.000 0.000 0.334 134 G HA3 0.653 4.613 3.960 -0.000 0.000 0.334 134 G C -1.780 173.234 174.900 0.191 0.000 1.161 134 G CA -0.434 44.806 45.100 0.233 0.000 0.935 134 G HN 0.704 nan 8.290 nan 0.000 0.488 135 Y N -1.991 118.272 120.300 -0.061 0.000 2.609 135 Y HA 0.636 5.186 4.550 -0.000 0.000 0.336 135 Y C -1.177 174.535 175.900 -0.313 0.000 1.129 135 Y CA -1.794 56.156 58.100 -0.250 0.000 1.040 135 Y CB 1.329 39.539 38.460 -0.417 0.000 1.310 135 Y HN 0.397 nan 8.280 nan 0.000 0.460 136 V N 3.661 123.320 119.914 -0.426 0.000 2.257 136 V HA 0.287 4.407 4.120 -0.000 0.000 0.269 136 V C -1.779 173.979 176.094 -0.560 0.000 1.040 136 V CA -1.518 60.538 62.300 -0.407 0.000 0.813 136 V CB 0.970 32.677 31.823 -0.193 0.000 1.065 136 V HN 0.797 nan 8.190 nan 0.000 0.457 137 P HA -0.115 nan 4.420 nan 0.000 0.228 137 P C 1.379 178.712 177.300 0.056 0.000 1.151 137 P CA 1.286 64.192 63.100 -0.323 0.000 0.770 137 P CB 0.239 31.867 31.700 -0.120 0.000 0.786 138 T N -4.292 110.250 114.554 -0.020 0.000 3.057 138 T HA 0.049 4.399 4.350 -0.000 0.000 0.254 138 T C 1.100 175.862 174.700 0.103 0.000 1.094 138 T CA 0.024 62.155 62.100 0.052 0.000 1.088 138 T CB -0.830 68.041 68.868 0.004 0.000 0.934 138 T HN 0.026 nan 8.240 nan 0.000 0.497 139 S N 0.397 116.160 115.700 0.105 0.000 2.558 139 S HA 0.330 4.799 4.470 -0.000 0.000 0.291 139 S C 1.697 176.422 174.600 0.208 0.000 1.306 139 S CA 0.149 58.441 58.200 0.152 0.000 1.056 139 S CB 0.312 63.603 63.200 0.152 0.000 0.836 139 S HN 0.554 nan 8.310 nan 0.000 0.504 140 G N 3.381 112.278 108.800 0.162 0.000 2.394 140 G HA2 0.026 3.986 3.960 -0.000 0.000 0.215 140 G HA3 0.026 3.986 3.960 -0.000 0.000 0.215 140 G C 1.615 176.604 174.900 0.149 0.000 1.165 140 G CA 0.679 45.862 45.100 0.139 0.000 0.784 140 G HN 1.015 nan 8.290 nan 0.000 0.535 141 A N 0.475 123.398 122.820 0.172 0.000 1.902 141 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 141 A C 2.150 179.855 177.584 0.201 0.000 1.181 141 A CA 1.553 53.688 52.037 0.164 0.000 0.623 141 A CB -0.577 18.530 19.000 0.178 0.000 0.818 141 A HN 0.349 nan 8.150 nan 0.000 0.443 142 F N 0.106 120.116 119.950 0.101 0.000 2.095 142 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 142 F C 1.875 177.757 175.800 0.136 0.000 1.104 142 F CA 1.669 59.757 58.000 0.147 0.000 1.232 142 F CB -0.457 38.642 39.000 0.166 0.000 0.987 142 F HN 0.204 nan 8.300 nan 0.000 0.475 143 L N 0.653 121.951 121.223 0.124 0.000 2.046 143 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 143 L C 2.289 179.134 176.870 -0.042 0.000 1.077 143 L CA 1.823 56.666 54.840 0.005 0.000 0.747 143 L CB -0.934 41.169 42.059 0.074 0.000 0.896 143 L HN 0.061 nan 8.230 nan 0.000 0.432 144 E N -0.689 119.514 120.200 0.004 0.000 2.153 144 E HA -0.277 4.072 4.350 -0.000 0.000 0.194 144 E C 2.106 178.663 176.600 -0.071 0.000 0.988 144 E CA 1.151 57.542 56.400 -0.016 0.000 0.811 144 E CB -0.181 29.528 29.700 0.015 0.000 0.746 144 E HN 0.580 nan 8.360 nan 0.000 0.466 145 Q N 0.670 120.408 119.800 -0.103 0.000 2.123 145 Q HA -0.026 4.313 4.340 -0.000 0.000 0.199 145 Q C 2.092 177.903 176.000 -0.315 0.000 0.966 145 Q CA 0.956 56.638 55.803 -0.201 0.000 0.845 145 Q CB -0.156 28.481 28.738 -0.168 0.000 0.907 145 Q HN 0.310 nan 8.270 nan 0.000 0.439 146 I N -0.770 119.627 120.570 -0.288 0.000 2.179 146 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 146 I C 2.052 178.053 176.117 -0.194 0.000 1.088 146 I CA 0.860 62.010 61.300 -0.250 0.000 1.357 146 I CB -0.500 37.376 38.000 -0.207 0.000 1.051 146 I HN 0.016 nan 8.210 nan 0.000 0.409 147 V N 1.355 121.186 119.914 -0.139 0.000 2.380 147 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 147 V C 2.738 178.782 176.094 -0.083 0.000 1.063 147 V CA 2.154 64.404 62.300 -0.083 0.000 1.055 147 V CB -1.014 30.785 31.823 -0.039 0.000 0.657 147 V HN 0.529 nan 8.190 nan 0.000 0.455 148 A N -0.448 122.303 122.820 -0.115 0.000 1.929 148 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 148 A C 2.152 179.650 177.584 -0.144 0.000 1.176 148 A CA 1.501 53.471 52.037 -0.111 0.000 0.628 148 A CB -0.434 18.494 19.000 -0.121 0.000 0.816 148 A HN 0.509 nan 8.150 nan 0.000 0.444 149 I N -0.315 120.123 120.570 -0.221 0.000 2.315 149 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 149 I C 2.243 178.276 176.117 -0.140 0.000 1.117 149 I CA 0.887 62.043 61.300 -0.240 0.000 1.404 149 I CB -0.223 37.545 38.000 -0.387 0.000 1.071 149 I HN 0.138 nan 8.210 nan 0.000 0.419 150 V N 0.963 120.811 119.914 -0.111 0.000 2.343 150 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 150 V C 2.310 178.396 176.094 -0.014 0.000 1.051 150 V CA 1.791 64.063 62.300 -0.045 0.000 1.036 150 V CB -0.684 31.123 31.823 -0.027 0.000 0.654 150 V HN 0.401 nan 8.190 nan 0.000 0.451 151 K N -0.409 119.977 120.400 -0.024 0.000 2.217 151 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 151 K C 1.911 178.498 176.600 -0.021 0.000 1.051 151 K CA 0.962 57.243 56.287 -0.010 0.000 0.952 151 K CB -0.033 32.463 32.500 -0.007 0.000 0.736 151 K HN 0.389 nan 8.250 nan 0.000 0.453 152 L N -0.012 121.185 121.223 -0.044 0.000 2.357 152 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 152 L C 1.798 178.642 176.870 -0.044 0.000 1.075 152 L CA 0.504 55.317 54.840 -0.046 0.000 0.830 152 L CB 0.206 42.225 42.059 -0.066 0.000 0.996 152 L HN -0.045 nan 8.230 nan 0.000 0.467 153 K N -0.241 120.127 120.400 -0.053 0.000 2.435 153 K HA 0.399 4.719 4.320 -0.000 0.000 0.199 153 K C 0.573 177.160 176.600 -0.022 0.000 1.153 153 K CA 0.776 57.037 56.287 -0.044 0.000 0.974 153 K CB 1.535 33.995 32.500 -0.067 0.000 0.997 153 K HN 0.187 nan 8.250 nan 0.000 0.547 154 G N 1.569 110.360 108.800 -0.015 0.000 2.587 154 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 154 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 154 G C 0.268 175.178 174.900 0.017 0.000 1.236 154 G CA -0.149 44.956 45.100 0.010 0.000 0.820 154 G HN 0.026 nan 8.290 nan 0.000 0.645 155 E N 0.026 120.259 120.200 0.055 0.000 2.118 155 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 155 E C 2.799 179.422 176.600 0.037 0.000 0.992 155 E CA 2.103 58.544 56.400 0.068 0.000 0.804 155 E CB -0.185 29.611 29.700 0.160 0.000 0.741 155 E HN 0.990 nan 8.360 nan 0.000 0.458 156 A N 1.347 124.190 122.820 0.038 0.000 1.873 156 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 156 A C 2.427 180.034 177.584 0.038 0.000 1.193 156 A CA 2.286 54.344 52.037 0.036 0.000 0.629 156 A CB -0.984 18.035 19.000 0.030 0.000 0.826 156 A HN 0.415 nan 8.150 nan 0.000 0.447 157 A N -0.539 122.298 122.820 0.027 0.000 1.972 157 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 157 A C 2.474 180.094 177.584 0.060 0.000 1.169 157 A CA 2.110 54.167 52.037 0.033 0.000 0.635 157 A CB -0.935 18.061 19.000 -0.007 0.000 0.810 157 A HN 1.110 nan 8.150 nan 0.000 0.446 158 A N -0.604 122.229 122.820 0.021 0.000 1.898 158 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 158 A C 2.116 179.763 177.584 0.106 0.000 1.181 158 A CA 1.689 53.743 52.037 0.029 0.000 0.620 158 A CB -0.541 18.422 19.000 -0.061 0.000 0.819 158 A HN 0.643 nan 8.150 nan 0.000 0.442 159 L N -0.202 121.056 121.223 0.059 0.000 2.109 159 L HA -0.012 4.327 4.340 -0.000 0.000 0.207 159 L C 2.252 179.171 176.870 0.081 0.000 1.086 159 L CA 2.346 57.220 54.840 0.056 0.000 0.760 159 L CB -0.464 41.616 42.059 0.035 0.000 0.910 159 L HN 0.453 nan 8.230 nan 0.000 0.437 160 K N -1.532 118.927 120.400 0.099 0.000 2.057 160 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 160 K C 2.100 178.791 176.600 0.152 0.000 1.049 160 K CA 1.895 58.245 56.287 0.107 0.000 0.931 160 K CB -0.514 32.047 32.500 0.101 0.000 0.714 160 K HN 0.449 nan 8.250 nan 0.000 0.440 161 W N 1.459 122.748 121.300 -0.019 0.000 2.355 161 W HA -0.133 4.527 4.660 -0.000 0.000 0.309 161 W C 1.521 178.022 176.519 -0.030 0.000 1.206 161 W CA 1.393 58.723 57.345 -0.026 0.000 1.284 161 W CB -0.341 29.084 29.460 -0.057 0.000 1.145 161 W HN 0.006 nan 8.180 nan 0.000 0.502 162 L N 0.511 121.752 121.223 0.030 0.000 2.201 162 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 162 L C 2.394 179.194 176.870 -0.116 0.000 1.105 162 L CA 1.306 56.066 54.840 -0.134 0.000 0.775 162 L CB -0.734 41.328 42.059 0.006 0.000 0.913 162 L HN -0.085 nan 8.230 nan 0.000 0.440 163 K N -0.176 120.200 120.400 -0.040 0.000 2.228 163 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 163 K C 2.084 178.663 176.600 -0.036 0.000 1.051 163 K CA 0.995 57.265 56.287 -0.029 0.000 0.960 163 K CB -0.112 32.392 32.500 0.007 0.000 0.743 163 K HN 0.366 nan 8.250 nan 0.000 0.458 164 G N 1.181 109.974 108.800 -0.012 0.000 2.426 164 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 164 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 164 G C 1.475 176.412 174.900 0.061 0.000 1.156 164 G CA 0.027 45.202 45.100 0.126 0.000 0.802 164 G HN 0.047 nan 8.290 nan 0.000 0.534 165 L N 0.127 121.203 121.223 -0.246 0.000 2.093 165 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 165 L C 2.784 179.518 176.870 -0.227 0.000 1.085 165 L CA 1.469 56.056 54.840 -0.422 0.000 0.755 165 L CB -0.186 41.257 42.059 -1.027 0.000 0.904 165 L HN 0.229 nan 8.230 nan 0.000 0.435 166 K N 0.701 121.011 120.400 -0.149 0.000 2.025 166 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 166 K C 1.945 178.511 176.600 -0.056 0.000 1.049 166 K CA 1.588 57.868 56.287 -0.012 0.000 0.933 166 K CB -0.098 32.390 32.500 -0.019 0.000 0.714 166 K HN 0.031 nan 8.250 nan 0.000 0.438 167 E N -0.720 119.388 120.200 -0.154 0.000 2.051 167 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 167 E C 1.423 177.793 176.600 -0.384 0.000 0.991 167 E CA 1.835 58.023 56.400 -0.353 0.000 0.799 167 E CB -0.179 29.148 29.700 -0.622 0.000 0.748 167 E HN 0.574 nan 8.360 nan 0.000 0.449 168 Y N -1.327 118.975 120.300 0.003 0.000 2.498 168 Y HA 0.391 4.941 4.550 -0.000 0.000 0.259 168 Y C 1.311 177.252 175.900 0.067 0.000 1.086 168 Y CA -0.025 58.098 58.100 0.037 0.000 1.287 168 Y CB 0.103 38.599 38.460 0.061 0.000 1.146 168 Y HN 0.020 nan 8.280 nan 0.000 0.523 169 G N 0.979 109.904 108.800 0.208 0.000 2.562 169 G HA2 0.336 4.296 3.960 -0.000 0.000 0.275 169 G HA3 0.336 4.296 3.960 -0.000 0.000 0.275 169 G C -0.998 174.030 174.900 0.212 0.000 1.196 169 G CA -0.624 44.617 45.100 0.235 0.000 0.908 169 G HN 0.035 nan 8.290 nan 0.000 0.524 170 K N 1.227 121.717 120.400 0.149 0.000 2.307 170 K HA 0.415 4.734 4.320 -0.000 0.000 0.263 170 K C -2.504 173.845 176.600 -0.420 0.000 0.973 170 K CA -1.937 54.279 56.287 -0.118 0.000 0.846 170 K CB 2.277 34.708 32.500 -0.114 0.000 1.100 170 K HN 0.239 nan 8.250 nan 0.000 0.438 171 P HA 0.189 nan 4.420 nan 0.000 0.288 171 P C -1.437 175.348 177.300 -0.858 0.000 1.267 171 P CA -0.354 62.130 63.100 -1.026 0.000 0.815 171 P CB 0.809 31.967 31.700 -0.903 0.000 0.989 172 Y N 0.128 120.144 120.300 -0.474 0.000 2.536 172 Y HA 0.455 5.005 4.550 -0.000 0.000 0.347 172 Y C 1.637 177.379 175.900 -0.265 0.000 1.000 172 Y CA -0.613 57.308 58.100 -0.298 0.000 1.051 172 Y CB 1.724 40.031 38.460 -0.255 0.000 1.259 172 Y HN 0.420 nan 8.280 nan 0.000 0.468 173 A N 2.461 125.265 122.820 -0.025 0.000 1.845 173 A HA -0.045 4.274 4.320 -0.000 0.000 0.215 173 A C 0.248 177.807 177.584 -0.041 0.000 1.195 173 A CA 1.371 53.379 52.037 -0.048 0.000 0.616 173 A CB -0.261 18.725 19.000 -0.023 0.000 0.832 173 A HN 0.706 nan 8.150 nan 0.000 0.443 174 K N -1.906 118.475 120.400 -0.032 0.000 2.395 174 K HA 0.420 4.740 4.320 -0.000 0.000 0.247 174 K C -0.040 176.475 176.600 -0.142 0.000 0.973 174 K CA -0.350 55.907 56.287 -0.051 0.000 0.828 174 K CB 1.222 33.717 32.500 -0.009 0.000 1.272 174 K HN 0.214 nan 8.250 nan 0.000 0.439 175 N N 0.587 119.149 118.700 -0.229 0.000 2.104 175 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 175 N C 1.561 176.753 175.510 -0.530 0.000 1.024 175 N CA 1.828 54.572 53.050 -0.510 0.000 0.853 175 N CB -0.052 37.834 38.487 -1.001 0.000 1.008 175 N HN 0.635 nan 8.380 nan 0.000 0.424 176 S N 0.343 115.844 115.700 -0.333 0.000 2.387 176 S HA -0.128 4.341 4.470 -0.000 0.000 0.230 176 S C 2.047 176.531 174.600 -0.193 0.000 1.035 176 S CA 1.123 59.224 58.200 -0.165 0.000 1.014 176 S CB -0.774 62.444 63.200 0.029 0.000 0.836 176 S HN 0.074 nan 8.310 nan 0.000 0.466 177 V N 2.442 122.248 119.914 -0.181 0.000 2.358 177 V HA -0.052 4.067 4.120 -0.000 0.000 0.246 177 V C 3.117 178.943 176.094 -0.446 0.000 1.047 177 V CA 1.532 63.719 62.300 -0.189 0.000 1.035 177 V CB -1.449 30.348 31.823 -0.043 0.000 0.658 177 V HN 0.672 nan 8.190 nan 0.000 0.452 178 A N -0.175 122.295 122.820 -0.584 0.000 1.933 178 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 178 A C 2.136 179.358 177.584 -0.603 0.000 1.175 178 A CA 1.909 53.399 52.037 -0.911 0.000 0.628 178 A CB -0.504 18.148 19.000 -0.581 0.000 0.814 178 A HN 0.450 nan 8.150 nan 0.000 0.444 179 L N -0.867 120.088 121.223 -0.447 0.000 2.093 179 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 179 L C 2.177 178.824 176.870 -0.371 0.000 1.085 179 L CA 1.992 56.611 54.840 -0.368 0.000 0.755 179 L CB -0.566 41.294 42.059 -0.332 0.000 0.904 179 L HN 0.296 nan 8.230 nan 0.000 0.435 180 Q N -0.461 119.131 119.800 -0.346 0.000 2.245 180 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 180 Q C 2.259 178.128 176.000 -0.219 0.000 0.955 180 Q CA 1.237 56.876 55.803 -0.273 0.000 0.870 180 Q CB -0.375 28.256 28.738 -0.179 0.000 0.945 180 Q HN 0.645 nan 8.270 nan 0.000 0.461 181 A N 0.182 122.821 122.820 -0.302 0.000 1.898 181 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 181 A C 2.187 179.672 177.584 -0.166 0.000 1.181 181 A CA 1.505 53.396 52.037 -0.245 0.000 0.620 181 A CB -0.660 18.047 19.000 -0.488 0.000 0.819 181 A HN 0.235 nan 8.150 nan 0.000 0.442 182 V N -0.358 119.432 119.914 -0.207 0.000 2.871 182 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 182 V C 2.190 178.238 176.094 -0.077 0.000 1.082 182 V CA 2.512 64.744 62.300 -0.114 0.000 1.105 182 V CB -0.199 31.550 31.823 -0.124 0.000 0.713 182 V HN 0.612 nan 8.190 nan 0.000 0.473 183 E N 1.215 121.347 120.200 -0.113 0.000 2.107 183 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 183 E C 1.434 178.059 176.600 0.042 0.000 0.982 183 E CA 1.211 57.586 56.400 -0.042 0.000 0.809 183 E CB -0.178 29.408 29.700 -0.190 0.000 0.756 183 E HN 0.663 nan 8.360 nan 0.000 0.459 184 N N -0.056 118.631 118.700 -0.021 0.000 2.378 184 N HA 0.119 4.859 4.740 -0.000 0.000 0.243 184 N C 0.269 175.753 175.510 -0.042 0.000 1.137 184 N CA 0.719 53.760 53.050 -0.016 0.000 0.862 184 N CB 0.676 39.158 38.487 -0.008 0.000 1.116 184 N HN 0.244 nan 8.380 nan 0.000 0.499 185 G N 1.170 109.936 108.800 -0.057 0.000 2.296 185 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.282 185 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.282 185 G C 0.872 175.765 174.900 -0.013 0.000 1.014 185 G CA 0.732 45.804 45.100 -0.046 0.000 0.812 185 G HN 0.467 nan 8.290 nan 0.000 0.508 186 E N -1.174 119.024 120.200 -0.003 0.000 2.122 186 E HA 0.301 4.651 4.350 -0.000 0.000 0.190 186 E C 1.178 177.811 176.600 0.054 0.000 0.977 186 E CA 0.690 57.105 56.400 0.026 0.000 0.820 186 E CB 0.686 30.409 29.700 0.040 0.000 0.770 186 E HN 0.628 nan 8.360 nan 0.000 0.462 187 I N 0.538 121.140 120.570 0.053 0.000 2.619 187 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 187 I C -0.583 175.581 176.117 0.078 0.000 1.100 187 I CA -0.532 60.821 61.300 0.089 0.000 1.043 187 I CB 1.918 40.008 38.000 0.150 0.000 1.239 187 I HN -0.164 nan 8.210 nan 0.000 0.420 188 D N 4.923 125.396 120.400 0.122 0.000 2.133 188 D HA -0.062 4.578 4.640 -0.000 0.000 0.192 188 D C 0.399 176.796 176.300 0.162 0.000 1.001 188 D CA 2.041 56.138 54.000 0.161 0.000 0.844 188 D CB 0.063 41.006 40.800 0.239 0.000 0.944 188 D HN 0.565 nan 8.370 nan 0.000 0.447 189 A N -1.256 121.638 122.820 0.123 0.000 2.588 189 A HA 0.852 5.171 4.320 -0.000 0.000 0.290 189 A C -1.676 175.859 177.584 -0.083 0.000 1.136 189 A CA -0.150 51.895 52.037 0.014 0.000 0.681 189 A CB 1.493 20.469 19.000 -0.040 0.000 1.282 189 A HN 0.265 nan 8.150 nan 0.000 0.421 190 A N -0.318 122.397 122.820 -0.174 0.000 2.594 190 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 190 A C -1.613 175.832 177.584 -0.230 0.000 1.071 190 A CA -0.438 51.488 52.037 -0.185 0.000 0.685 190 A CB 0.804 19.676 19.000 -0.213 0.000 1.285 190 A HN 0.981 nan 8.150 nan 0.000 0.405 191 L N 3.041 124.163 121.223 -0.169 0.000 2.255 191 L HA 0.647 4.986 4.340 -0.000 0.000 0.289 191 L C 0.014 176.828 176.870 -0.093 0.000 1.046 191 L CA -0.163 54.606 54.840 -0.119 0.000 0.816 191 L CB 0.196 42.269 42.059 0.022 0.000 1.197 191 L HN 0.782 nan 8.230 nan 0.000 0.427 192 I N -0.006 120.482 120.570 -0.136 0.000 3.600 192 I HA 0.528 4.698 4.170 -0.000 0.000 0.302 192 I C -0.963 175.091 176.117 -0.105 0.000 1.175 192 I CA -1.209 59.990 61.300 -0.168 0.000 1.059 192 I CB 2.141 39.953 38.000 -0.314 0.000 1.359 192 I HN 0.335 nan 8.210 nan 0.000 0.468 193 N N 1.693 120.334 118.700 -0.098 0.000 2.417 193 N HA 0.253 4.993 4.740 -0.000 0.000 0.300 193 N C 0.455 175.899 175.510 -0.110 0.000 1.102 193 N CA -0.718 52.306 53.050 -0.043 0.000 0.886 193 N CB 1.119 39.614 38.487 0.014 0.000 1.203 193 N HN 0.699 nan 8.380 nan 0.000 0.496 194 N N 2.326 121.035 118.700 0.016 0.000 2.013 194 N HA -0.301 4.439 4.740 -0.000 0.000 0.195 194 N C 1.675 177.329 175.510 0.239 0.000 1.051 194 N CA 2.091 55.255 53.050 0.190 0.000 0.851 194 N CB -0.962 37.837 38.487 0.520 0.000 1.044 194 N HN 0.786 nan 8.380 nan 0.000 0.422 195 Y N -0.366 120.094 120.300 0.266 0.000 2.219 195 Y HA -0.258 4.292 4.550 -0.000 0.000 0.283 195 Y C 2.201 178.137 175.900 0.061 0.000 1.191 195 Y CA 1.235 59.374 58.100 0.065 0.000 1.199 195 Y CB -1.437 36.896 38.460 -0.212 0.000 0.972 195 Y HN -0.014 nan 8.280 nan 0.000 0.527 196 Y N -1.032 119.052 120.300 -0.359 0.000 2.070 196 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 196 Y C 2.559 178.474 175.900 0.025 0.000 1.148 196 Y CA 1.760 59.773 58.100 -0.145 0.000 1.125 196 Y CB -1.118 37.190 38.460 -0.254 0.000 0.975 196 Y HN 0.346 nan 8.280 nan 0.000 0.492 197 W N 0.553 121.878 121.300 0.041 0.000 2.333 197 W HA -0.237 4.423 4.660 -0.000 0.000 0.316 197 W C 2.356 178.910 176.519 0.059 0.000 1.215 197 W CA 2.455 59.790 57.345 -0.017 0.000 1.278 197 W CB -0.816 28.532 29.460 -0.187 0.000 1.154 197 W HN 0.200 nan 8.180 nan 0.000 0.486 198 H N -0.491 118.723 119.070 0.239 0.000 2.426 198 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 198 H C 2.283 177.620 175.328 0.015 0.000 1.107 198 H CA 2.206 58.308 56.048 0.090 0.000 1.298 198 H CB -0.676 29.178 29.762 0.155 0.000 1.377 198 H HN 0.234 nan 8.280 nan 0.000 0.519 199 A N 0.380 123.280 122.820 0.133 0.000 1.873 199 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 199 A C 2.103 179.701 177.584 0.023 0.000 1.186 199 A CA 1.244 53.347 52.037 0.109 0.000 0.616 199 A CB -0.841 18.210 19.000 0.084 0.000 0.823 199 A HN 0.420 nan 8.150 nan 0.000 0.442 200 F N 1.000 120.852 119.950 -0.162 0.000 2.051 200 F HA -0.092 4.435 4.527 -0.000 0.000 0.296 200 F C 2.617 178.219 175.800 -0.330 0.000 1.122 200 F CA 1.394 59.259 58.000 -0.224 0.000 1.201 200 F CB -0.630 38.212 39.000 -0.264 0.000 0.978 200 F HN 0.256 nan 8.300 nan 0.000 0.472 201 A N 0.617 123.132 122.820 -0.507 0.000 1.873 201 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 201 A C 2.378 179.741 177.584 -0.369 0.000 1.193 201 A CA 2.167 53.833 52.037 -0.618 0.000 0.629 201 A CB -1.107 17.186 19.000 -1.178 0.000 0.826 201 A HN 0.509 nan 8.150 nan 0.000 0.447 202 R N -0.208 120.158 120.500 -0.224 0.000 2.117 202 R HA -0.224 4.116 4.340 -0.000 0.000 0.243 202 R C 2.170 178.375 176.300 -0.157 0.000 1.143 202 R CA 2.078 58.105 56.100 -0.122 0.000 0.968 202 R CB -0.280 30.026 30.300 0.011 0.000 0.863 202 R HN 0.745 nan 8.270 nan 0.000 0.444 203 E N -0.183 119.895 120.200 -0.203 0.000 2.158 203 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 203 E C 1.390 177.824 176.600 -0.277 0.000 0.982 203 E CA 0.720 56.994 56.400 -0.211 0.000 0.823 203 E CB 0.289 29.867 29.700 -0.203 0.000 0.766 203 E HN 0.174 nan 8.360 nan 0.000 0.468 204 K N -0.153 119.997 120.400 -0.416 0.000 2.314 204 K HA 0.111 4.431 4.320 -0.000 0.000 0.198 204 K C 0.252 176.700 176.600 -0.253 0.000 1.045 204 K CA 0.773 56.818 56.287 -0.403 0.000 0.988 204 K CB 0.932 33.036 32.500 -0.659 0.000 0.783 204 K HN 0.242 nan 8.250 nan 0.000 0.484 205 G N 1.333 109.999 108.800 -0.223 0.000 3.409 205 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 205 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 205 G C 0.375 175.195 174.900 -0.133 0.000 1.017 205 G CA -0.057 44.957 45.100 -0.143 0.000 0.854 205 G HN -0.018 nan 8.290 nan 0.000 0.508 206 V N 2.462 122.319 119.914 -0.097 0.000 2.439 206 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 206 V C 2.571 178.675 176.094 0.016 0.000 1.074 206 V CA 3.056 65.337 62.300 -0.032 0.000 1.076 206 V CB -0.072 31.788 31.823 0.062 0.000 0.664 206 V HN 0.801 nan 8.190 nan 0.000 0.461 207 Q N -0.159 119.637 119.800 -0.005 0.000 2.436 207 Q HA -0.004 4.336 4.340 -0.000 0.000 0.209 207 Q C 0.978 176.962 176.000 -0.027 0.000 0.965 207 Q CA 0.713 56.518 55.803 0.003 0.000 0.910 207 Q CB -0.338 28.401 28.738 0.001 0.000 0.980 207 Q HN 0.715 nan 8.270 nan 0.000 0.491 208 N N 0.235 118.894 118.700 -0.068 0.000 2.328 208 N HA 0.125 4.864 4.740 -0.000 0.000 0.247 208 N C -0.741 174.666 175.510 -0.172 0.000 1.165 208 N CA 0.079 53.060 53.050 -0.115 0.000 0.873 208 N CB 1.554 39.972 38.487 -0.115 0.000 1.125 208 N HN -0.087 nan 8.380 nan 0.000 0.513 209 V N 1.068 120.915 119.914 -0.111 0.000 2.540 209 V HA 0.226 4.346 4.120 -0.000 0.000 0.302 209 V C 0.829 176.894 176.094 -0.049 0.000 1.035 209 V CA -0.725 61.555 62.300 -0.034 0.000 0.873 209 V CB 2.031 33.953 31.823 0.165 0.000 0.992 209 V HN 0.268 nan 8.190 nan 0.000 0.428 210 H N 1.396 120.549 119.070 0.138 0.000 2.512 210 H HA 0.034 4.590 4.556 -0.000 0.000 0.279 210 H C 1.211 176.549 175.328 0.017 0.000 0.999 210 H CA 1.013 57.104 56.048 0.071 0.000 1.283 210 H CB 0.293 30.082 29.762 0.046 0.000 1.421 210 H HN 0.697 nan 8.280 nan 0.000 0.554 211 T N -0.601 114.041 114.554 0.147 0.000 2.909 211 T HA 0.592 4.941 4.350 -0.000 0.000 0.286 211 T C 0.191 174.776 174.700 -0.193 0.000 1.002 211 T CA -0.881 61.182 62.100 -0.060 0.000 1.074 211 T CB 2.696 71.557 68.868 -0.011 0.000 0.984 211 T HN 0.040 nan 8.240 nan 0.000 0.495 212 R N 0.528 120.549 120.500 -0.799 0.000 2.930 212 R HA 0.790 5.130 4.340 -0.000 0.000 0.257 212 R C -1.540 174.091 176.300 -1.115 0.000 1.107 212 R CA -0.939 54.570 56.100 -0.985 0.000 0.999 212 R CB 1.127 30.991 30.300 -0.727 0.000 1.209 212 R HN 0.570 nan 8.270 nan 0.000 0.486 213 L N 1.063 121.734 121.223 -0.920 0.000 2.334 213 L HA 0.521 4.860 4.340 -0.000 0.000 0.276 213 L C -0.764 175.994 176.870 -0.187 0.000 1.014 213 L CA -0.278 54.199 54.840 -0.604 0.000 0.815 213 L CB 1.668 43.329 42.059 -0.663 0.000 1.268 213 L HN 0.560 nan 8.230 nan 0.000 0.428 214 N N 2.731 121.301 118.700 -0.217 0.000 2.314 214 N HA 0.386 5.126 4.740 -0.000 0.000 0.294 214 N C -1.807 173.526 175.510 -0.294 0.000 1.029 214 N CA -0.313 52.697 53.050 -0.066 0.000 0.845 214 N CB 1.158 39.655 38.487 0.016 0.000 1.321 214 N HN 0.241 nan 8.380 nan 0.000 0.481 215 F N 2.648 122.615 119.950 0.027 0.000 2.426 215 F HA 0.282 4.809 4.527 -0.000 0.000 0.348 215 F C 1.270 177.083 175.800 0.021 0.000 1.124 215 F CA -0.738 57.273 58.000 0.018 0.000 1.008 215 F CB 1.739 40.751 39.000 0.019 0.000 1.139 215 F HN 0.226 nan 8.300 nan 0.000 0.452 216 V N 5.009 125.008 119.914 0.141 0.000 2.453 216 V HA -0.056 4.064 4.120 -0.000 0.000 0.247 216 V C 1.261 177.434 176.094 0.132 0.000 1.048 216 V CA 1.386 63.759 62.300 0.121 0.000 1.049 216 V CB -0.423 31.448 31.823 0.080 0.000 0.672 216 V HN 0.959 nan 8.190 nan 0.000 0.457 217 R N -1.940 118.613 120.500 0.089 0.000 3.819 217 R HA -0.253 4.087 4.340 -0.000 0.000 0.488 217 R C 0.672 176.982 176.300 0.017 0.000 0.241 217 R CA 0.780 56.868 56.100 -0.019 0.000 1.530 217 R CB -1.612 28.590 30.300 -0.162 0.000 1.019 217 R HN 0.606 nan 8.270 nan 0.000 0.557 218 H N 1.841 120.917 119.070 0.011 0.000 2.776 218 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 218 H C 0.178 175.501 175.328 -0.009 0.000 1.161 218 H CA 1.425 57.473 56.048 0.000 0.000 1.147 218 H CB -0.871 28.891 29.762 -0.000 0.000 1.366 218 H HN 0.539 nan 8.280 nan 0.000 0.397 219 R N -1.918 118.610 120.500 0.046 0.000 3.953 219 R HA -0.192 4.148 4.340 -0.000 0.000 0.340 219 R C 0.046 176.353 176.300 0.012 0.000 1.195 219 R CA 1.251 57.364 56.100 0.022 0.000 0.929 219 R CB -2.231 28.084 30.300 0.025 0.000 1.402 219 R HN 0.609 nan 8.270 nan 0.000 0.540 220 D N 0.488 120.902 120.400 0.024 0.000 2.399 220 D HA 0.159 4.798 4.640 -0.000 0.000 0.241 220 D C -1.102 175.166 176.300 -0.053 0.000 1.133 220 D CA -1.575 52.419 54.000 -0.010 0.000 0.890 220 D CB 0.916 41.724 40.800 0.013 0.000 1.201 220 D HN -0.140 nan 8.370 nan 0.000 0.432 221 P HA -0.055 nan 4.420 nan 0.000 0.216 221 P C 1.116 178.326 177.300 -0.151 0.000 1.150 221 P CA 1.281 64.286 63.100 -0.158 0.000 0.843 221 P CB 0.082 31.624 31.700 -0.262 0.000 0.787 222 G N -0.579 108.145 108.800 -0.126 0.000 2.708 222 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.210 222 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.210 222 G C 1.211 176.087 174.900 -0.041 0.000 1.141 222 G CA 0.629 45.683 45.100 -0.078 0.000 0.788 222 G HN 0.360 nan 8.290 nan 0.000 0.531 223 A N -0.236 122.564 122.820 -0.033 0.000 2.387 223 A HA 0.514 4.834 4.320 -0.000 0.000 0.234 223 A C 0.773 178.334 177.584 -0.039 0.000 1.253 223 A CA -0.546 51.486 52.037 -0.008 0.000 0.894 223 A CB -0.013 18.991 19.000 0.006 0.000 0.963 223 A HN 0.326 nan 8.150 nan 0.000 0.508 224 L N 1.162 122.349 121.223 -0.059 0.000 2.601 224 L HA 0.148 4.488 4.340 -0.000 0.000 0.277 224 L C -0.392 176.419 176.870 -0.098 0.000 1.219 224 L CA 0.882 55.680 54.840 -0.070 0.000 0.915 224 L CB 0.366 42.380 42.059 -0.076 0.000 1.160 224 L HN 0.060 nan 8.230 nan 0.000 0.494 225 V N 4.701 124.525 119.914 -0.149 0.000 2.459 225 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 225 V C 0.208 176.043 176.094 -0.432 0.000 1.029 225 V CA -0.169 61.949 62.300 -0.303 0.000 0.874 225 V CB 1.875 33.456 31.823 -0.405 0.000 0.985 225 V HN 0.944 nan 8.190 nan 0.000 0.438 226 T N 2.263 116.573 114.554 -0.407 0.000 2.855 226 T HA 0.732 5.082 4.350 -0.000 0.000 0.281 226 T C -0.907 173.515 174.700 -0.464 0.000 1.007 226 T CA -0.482 61.429 62.100 -0.315 0.000 1.009 226 T CB 1.095 69.901 68.868 -0.104 0.000 0.983 226 T HN 0.324 nan 8.240 nan 0.000 0.455 227 Y N 0.737 121.024 120.300 -0.023 0.000 2.453 227 Y HA 0.647 5.197 4.550 -0.000 0.000 0.326 227 Y C 0.856 176.705 175.900 -0.085 0.000 1.186 227 Y CA -0.983 57.098 58.100 -0.032 0.000 1.200 227 Y CB 1.897 40.355 38.460 -0.003 0.000 1.247 227 Y HN 0.696 nan 8.280 nan 0.000 0.482 228 S N -0.011 115.741 115.700 0.086 0.000 2.537 228 S HA 0.851 5.321 4.470 -0.000 0.000 0.301 228 S C -0.117 174.483 174.600 0.001 0.000 1.092 228 S CA -0.634 57.533 58.200 -0.055 0.000 1.048 228 S CB 1.649 64.773 63.200 -0.126 0.000 1.053 228 S HN 0.954 nan 8.310 nan 0.000 0.501 229 G N 0.158 108.910 108.800 -0.080 0.000 2.727 229 G HA2 0.822 4.782 3.960 -0.000 0.000 0.289 229 G HA3 0.822 4.782 3.960 -0.000 0.000 0.289 229 G C -1.716 173.211 174.900 0.044 0.000 1.418 229 G CA -0.478 44.631 45.100 0.015 0.000 0.818 229 G HN 0.963 nan 8.290 nan 0.000 0.486 230 A N -1.505 121.393 122.820 0.129 0.000 2.587 230 A HA 1.081 5.400 4.320 -0.000 0.000 0.293 230 A C -0.490 177.206 177.584 0.186 0.000 1.087 230 A CA 0.030 52.148 52.037 0.134 0.000 0.692 230 A CB 1.617 20.675 19.000 0.097 0.000 1.291 230 A HN 2.494 nan 8.150 nan 0.000 0.407 231 A N -0.244 122.695 122.820 0.199 0.000 2.608 231 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 231 A C -1.421 176.281 177.584 0.197 0.000 1.066 231 A CA -0.373 51.800 52.037 0.226 0.000 0.676 231 A CB 0.748 19.932 19.000 0.306 0.000 1.277 231 A HN 1.601 nan 8.150 nan 0.000 0.413 232 V N 1.472 121.476 119.914 0.150 0.000 2.532 232 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 232 V C 0.016 176.163 176.094 0.088 0.000 1.041 232 V CA -0.495 61.871 62.300 0.111 0.000 0.926 232 V CB 1.405 33.278 31.823 0.082 0.000 0.992 232 V HN 0.709 nan 8.190 nan 0.000 0.457 233 L N 4.378 125.630 121.223 0.047 0.000 2.326 233 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 233 L C 1.388 178.261 176.870 0.005 0.000 1.092 233 L CA -0.700 54.145 54.840 0.008 0.000 0.810 233 L CB 1.232 43.255 42.059 -0.060 0.000 1.153 233 L HN 0.825 nan 8.230 nan 0.000 0.439 234 K N 0.148 120.552 120.400 0.008 0.000 2.442 234 K HA -0.126 4.194 4.320 -0.000 0.000 0.198 234 K C 1.431 178.028 176.600 -0.006 0.000 1.044 234 K CA 1.409 57.700 56.287 0.007 0.000 0.948 234 K CB -0.204 32.302 32.500 0.011 0.000 0.762 234 K HN 0.558 nan 8.250 nan 0.000 0.472 235 S N -0.841 114.847 115.700 -0.021 0.000 2.524 235 S HA 0.077 4.547 4.470 -0.000 0.000 0.216 235 S C 0.756 175.339 174.600 -0.028 0.000 0.987 235 S CA -0.358 57.825 58.200 -0.028 0.000 0.909 235 S CB -0.271 62.901 63.200 -0.046 0.000 0.781 235 S HN 0.267 nan 8.310 nan 0.000 0.521 236 S N 1.746 117.431 115.700 -0.026 0.000 2.575 236 S HA 0.052 4.522 4.470 -0.000 0.000 0.295 236 S C 0.958 175.553 174.600 -0.009 0.000 1.267 236 S CA -0.266 57.922 58.200 -0.021 0.000 1.074 236 S CB 0.309 63.504 63.200 -0.008 0.000 0.829 236 S HN 0.473 nan 8.310 nan 0.000 0.497 237 Q N 3.382 123.176 119.800 -0.009 0.000 2.360 237 Q HA 0.130 4.470 4.340 -0.000 0.000 0.202 237 Q C -0.185 175.817 176.000 0.003 0.000 0.915 237 Q CA 0.414 56.215 55.803 -0.003 0.000 0.943 237 Q CB -0.093 28.643 28.738 -0.004 0.000 1.064 237 Q HN 0.737 nan 8.270 nan 0.000 0.511 238 N N -0.353 118.350 118.700 0.005 0.000 2.571 238 N HA 0.089 4.829 4.740 -0.000 0.000 0.298 238 N C 0.525 176.049 175.510 0.024 0.000 1.671 238 N CA -0.105 52.953 53.050 0.014 0.000 0.900 238 N CB 0.854 39.347 38.487 0.010 0.000 1.365 238 N HN -0.131 nan 8.380 nan 0.000 0.493 239 K N 1.032 121.446 120.400 0.022 0.000 2.089 239 K HA -0.250 4.069 4.320 -0.000 0.000 0.210 239 K C 1.624 178.250 176.600 0.043 0.000 1.048 239 K CA 1.739 58.044 56.287 0.030 0.000 0.926 239 K CB -0.012 32.502 32.500 0.024 0.000 0.714 239 K HN 0.280 nan 8.250 nan 0.000 0.448 240 D N 0.305 120.731 120.400 0.043 0.000 2.078 240 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 240 D C 1.389 177.737 176.300 0.080 0.000 0.990 240 D CA 1.817 55.850 54.000 0.054 0.000 0.827 240 D CB -0.174 40.653 40.800 0.044 0.000 0.975 240 D HN 0.259 nan 8.370 nan 0.000 0.451 241 E N 0.149 120.400 120.200 0.084 0.000 2.204 241 E HA -0.009 4.340 4.350 -0.000 0.000 0.195 241 E C 1.978 178.664 176.600 0.144 0.000 0.990 241 E CA 1.195 57.675 56.400 0.133 0.000 0.821 241 E CB -0.413 29.348 29.700 0.103 0.000 0.750 241 E HN 0.426 nan 8.360 nan 0.000 0.477 242 A N 1.146 124.020 122.820 0.090 0.000 1.898 242 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 242 A C 1.859 179.510 177.584 0.111 0.000 1.183 242 A CA 1.157 53.245 52.037 0.086 0.000 0.622 242 A CB -0.153 18.882 19.000 0.059 0.000 0.824 242 A HN 0.059 nan 8.150 nan 0.000 0.444 243 K N -0.234 120.220 120.400 0.090 0.000 2.283 243 K HA -0.073 4.246 4.320 -0.000 0.000 0.202 243 K C 1.513 178.164 176.600 0.086 0.000 1.048 243 K CA 0.993 57.326 56.287 0.077 0.000 0.948 243 K CB 0.009 32.546 32.500 0.063 0.000 0.742 243 K HN 0.201 nan 8.250 nan 0.000 0.458 244 K N 0.191 120.669 120.400 0.130 0.000 2.228 244 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 244 K C 1.758 178.456 176.600 0.163 0.000 1.051 244 K CA 0.782 57.181 56.287 0.188 0.000 0.960 244 K CB -0.339 32.321 32.500 0.267 0.000 0.743 244 K HN 0.098 nan 8.250 nan 0.000 0.458 245 F N 1.460 121.274 119.950 -0.227 0.000 2.128 245 F HA -0.103 4.424 4.527 -0.000 0.000 0.295 245 F C 2.132 177.760 175.800 -0.287 0.000 1.100 245 F CA 0.690 58.254 58.000 -0.728 0.000 1.260 245 F CB -0.528 37.988 39.000 -0.807 0.000 1.009 245 F HN -0.192 nan 8.300 nan 0.000 0.476 246 V N 0.645 120.424 119.914 -0.225 0.000 2.490 246 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 246 V C 2.460 178.459 176.094 -0.158 0.000 1.061 246 V CA 1.869 64.022 62.300 -0.244 0.000 1.064 246 V CB -0.980 30.811 31.823 -0.054 0.000 0.670 246 V HN 0.462 nan 8.190 nan 0.000 0.461 247 A N -0.425 122.366 122.820 -0.049 0.000 1.883 247 A HA -0.255 4.064 4.320 -0.000 0.000 0.217 247 A C 2.117 179.705 177.584 0.007 0.000 1.186 247 A CA 2.243 54.284 52.037 0.008 0.000 0.624 247 A CB -0.985 18.059 19.000 0.074 0.000 0.822 247 A HN 0.654 nan 8.150 nan 0.000 0.444 248 F N 0.764 120.624 119.950 -0.151 0.000 2.043 248 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 248 F C 2.012 177.679 175.800 -0.222 0.000 1.121 248 F CA 2.040 59.960 58.000 -0.134 0.000 1.199 248 F CB -0.511 38.413 39.000 -0.127 0.000 0.968 248 F HN 0.162 nan 8.300 nan 0.000 0.478 249 L N -0.125 120.883 121.223 -0.358 0.000 2.043 249 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 249 L C 2.620 179.333 176.870 -0.262 0.000 1.075 249 L CA 1.462 56.053 54.840 -0.416 0.000 0.752 249 L CB -1.256 40.498 42.059 -0.508 0.000 0.891 249 L HN 0.294 nan 8.230 nan 0.000 0.432 250 A N -0.364 122.348 122.820 -0.180 0.000 2.123 250 A HA 0.215 4.535 4.320 -0.000 0.000 0.214 250 A C 1.361 178.887 177.584 -0.096 0.000 1.152 250 A CA 0.727 52.705 52.037 -0.099 0.000 0.728 250 A CB -0.634 18.334 19.000 -0.053 0.000 0.814 250 A HN 0.366 nan 8.150 nan 0.000 0.464 251 G N -1.671 107.043 108.800 -0.144 0.000 2.547 251 G HA2 0.363 4.323 3.960 -0.000 0.000 0.291 251 G HA3 0.363 4.323 3.960 -0.000 0.000 0.291 251 G C 0.817 175.626 174.900 -0.151 0.000 1.211 251 G CA -0.377 44.654 45.100 -0.116 0.000 0.950 251 G HN 0.002 nan 8.290 nan 0.000 0.504 252 K N 0.177 120.525 120.400 -0.086 0.000 2.034 252 K HA -0.183 4.136 4.320 -0.000 0.000 0.214 252 K C 2.567 179.084 176.600 -0.138 0.000 1.051 252 K CA 2.303 58.547 56.287 -0.072 0.000 0.931 252 K CB -0.287 32.189 32.500 -0.039 0.000 0.715 252 K HN 0.665 nan 8.250 nan 0.000 0.446 253 E N -0.823 119.263 120.200 -0.190 0.000 2.038 253 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 253 E C 2.106 178.421 176.600 -0.475 0.000 1.000 253 E CA 1.699 57.952 56.400 -0.245 0.000 0.803 253 E CB -1.358 28.258 29.700 -0.140 0.000 0.750 253 E HN 0.365 nan 8.360 nan 0.000 0.448 254 G N 0.417 108.666 108.800 -0.918 0.000 2.418 254 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 254 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 254 G C 1.582 176.272 174.900 -0.350 0.000 1.158 254 G CA 0.656 45.211 45.100 -0.909 0.000 0.771 254 G HN 0.121 nan 8.290 nan 0.000 0.545 255 Q N 0.344 119.991 119.800 -0.255 0.000 2.050 255 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 255 Q C 2.769 178.729 176.000 -0.067 0.000 0.980 255 Q CA 1.064 56.798 55.803 -0.114 0.000 0.840 255 Q CB -0.299 28.394 28.738 -0.075 0.000 0.898 255 Q HN 0.488 nan 8.270 nan 0.000 0.424 256 R N 0.296 120.749 120.500 -0.077 0.000 2.075 256 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 256 R C 2.321 178.617 176.300 -0.007 0.000 1.126 256 R CA 1.072 57.153 56.100 -0.032 0.000 0.963 256 R CB -0.405 29.876 30.300 -0.031 0.000 0.858 256 R HN 0.207 nan 8.270 nan 0.000 0.435 257 A N 1.353 124.163 122.820 -0.018 0.000 1.902 257 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 257 A C 2.096 179.720 177.584 0.067 0.000 1.181 257 A CA 1.163 53.228 52.037 0.046 0.000 0.623 257 A CB -0.421 18.637 19.000 0.097 0.000 0.818 257 A HN 0.247 nan 8.150 nan 0.000 0.443 258 L N 0.281 121.531 121.223 0.045 0.000 2.023 258 L HA -0.096 4.243 4.340 -0.000 0.000 0.205 258 L C 2.666 179.593 176.870 0.094 0.000 1.073 258 L CA 2.881 57.766 54.840 0.076 0.000 0.745 258 L CB -0.943 41.153 42.059 0.061 0.000 0.900 258 L HN 0.510 nan 8.230 nan 0.000 0.435 259 T N -2.803 111.798 114.554 0.077 0.000 3.098 259 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 259 T C 1.695 176.507 174.700 0.188 0.000 1.145 259 T CA 0.724 62.902 62.100 0.131 0.000 1.092 259 T CB -0.684 68.228 68.868 0.073 0.000 0.908 259 T HN 0.381 nan 8.240 nan 0.000 0.526 260 A N 0.602 123.488 122.820 0.109 0.000 2.067 260 A HA 0.346 4.665 4.320 -0.000 0.000 0.217 260 A C 2.256 179.899 177.584 0.097 0.000 1.156 260 A CA 0.889 52.954 52.037 0.046 0.000 0.683 260 A CB -0.144 18.872 19.000 0.027 0.000 0.808 260 A HN 0.474 nan 8.150 nan 0.000 0.455 261 V N -1.625 118.417 119.914 0.213 0.000 3.371 261 V HA 0.219 4.339 4.120 -0.000 0.000 0.246 261 V C 0.778 177.072 176.094 0.334 0.000 1.303 261 V CA 0.434 62.888 62.300 0.257 0.000 1.156 261 V CB -0.099 31.822 31.823 0.164 0.000 0.929 261 V HN 0.427 nan 8.190 nan 0.000 0.459 262 R N 1.727 122.350 120.500 0.206 0.000 2.393 262 R HA 0.664 5.004 4.340 -0.000 0.000 0.310 262 R C -0.057 176.029 176.300 -0.357 0.000 0.968 262 R CA 0.113 56.166 56.100 -0.077 0.000 0.867 262 R CB 1.377 31.633 30.300 -0.073 0.000 1.124 262 R HN 0.225 nan 8.270 nan 0.000 0.450 263 A N 4.193 126.502 122.820 -0.853 0.000 3.077 263 A HA 0.216 4.535 4.320 -0.000 0.000 0.255 263 A C -0.441 176.868 177.584 -0.459 0.000 1.728 263 A CA -0.163 51.213 52.037 -1.101 0.000 1.383 263 A CB -0.620 17.651 19.000 -1.215 0.000 1.097 263 A HN 0.727 nan 8.150 nan 0.000 0.634 264 E N -0.323 119.694 120.200 -0.305 0.000 2.221 264 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 264 E C -1.330 175.196 176.600 -0.122 0.000 0.933 264 E CA -0.535 55.796 56.400 -0.116 0.000 0.809 264 E CB 0.842 30.494 29.700 -0.079 0.000 1.190 264 E HN 0.451 nan 8.360 nan 0.000 0.406 265 Y N 2.970 123.246 120.300 -0.039 0.000 2.436 265 Y HA 0.240 4.790 4.550 -0.000 0.000 0.343 265 Y C -1.889 174.019 175.900 0.013 0.000 1.008 265 Y CA -2.285 55.807 58.100 -0.013 0.000 1.241 265 Y CB 0.418 38.874 38.460 -0.008 0.000 1.153 265 Y HN 0.358 nan 8.280 nan 0.000 0.521 266 P HA -0.032 nan 4.420 nan 0.000 0.268 266 P C 0.066 177.427 177.300 0.101 0.000 1.205 266 P CA 0.011 63.155 63.100 0.072 0.000 0.771 266 P CB 0.833 32.553 31.700 0.033 0.000 0.858 267 L N 1.824 123.099 121.223 0.087 0.000 2.554 267 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 267 L C 0.847 177.734 176.870 0.027 0.000 1.104 267 L CA 0.839 55.728 54.840 0.081 0.000 0.866 267 L CB -0.814 41.303 42.059 0.097 0.000 1.047 267 L HN 0.375 nan 8.230 nan 0.000 0.468 268 N N 1.541 120.250 118.700 0.015 0.000 2.469 268 N HA 0.104 4.844 4.740 -0.000 0.000 0.239 268 N C -1.739 173.756 175.510 -0.025 0.000 1.053 268 N CA -1.395 51.650 53.050 -0.007 0.000 0.937 268 N CB 1.487 39.978 38.487 0.007 0.000 1.163 268 N HN 0.014 nan 8.380 nan 0.000 0.509 269 P HA -0.140 nan 4.420 nan 0.000 0.224 269 P C 0.356 177.572 177.300 -0.140 0.000 1.142 269 P CA 1.159 64.176 63.100 -0.139 0.000 0.778 269 P CB 0.185 31.756 31.700 -0.215 0.000 0.764 270 H N -1.066 118.001 119.070 -0.004 0.000 2.539 270 H HA 0.199 4.755 4.556 -0.000 0.000 0.269 270 H C 0.629 175.950 175.328 -0.012 0.000 0.980 270 H CA 0.040 56.082 56.048 -0.009 0.000 1.152 270 H CB 0.278 30.032 29.762 -0.013 0.000 1.407 270 H HN 0.039 nan 8.280 nan 0.000 0.564 271 V N 1.330 121.296 119.914 0.087 0.000 2.630 271 V HA 0.277 4.397 4.120 -0.000 0.000 0.305 271 V C 0.353 176.463 176.094 0.027 0.000 1.046 271 V CA -0.866 61.461 62.300 0.045 0.000 0.934 271 V CB 2.630 34.465 31.823 0.021 0.000 1.003 271 V HN -0.184 nan 8.190 nan 0.000 0.451 272 V N 2.443 122.367 119.914 0.016 0.000 2.459 272 V HA 0.430 4.549 4.120 -0.000 0.000 0.295 272 V C 0.394 176.488 176.094 -0.001 0.000 1.029 272 V CA -0.251 62.053 62.300 0.006 0.000 0.874 272 V CB 1.759 33.584 31.823 0.003 0.000 0.985 272 V HN 0.965 nan 8.190 nan 0.000 0.438 273 S N 2.852 118.549 115.700 -0.006 0.000 2.614 273 S HA 0.158 4.628 4.470 -0.000 0.000 0.265 273 S C 1.178 175.773 174.600 -0.008 0.000 1.303 273 S CA 0.033 58.242 58.200 0.014 0.000 1.000 273 S CB 1.222 64.421 63.200 -0.000 0.000 0.935 273 S HN 0.841 nan 8.310 nan 0.000 0.551 274 T N 2.957 117.489 114.554 -0.037 0.000 3.081 274 T HA 0.253 4.602 4.350 -0.000 0.000 0.250 274 T C -0.312 174.177 174.700 -0.352 0.000 1.100 274 T CA 0.376 62.352 62.100 -0.208 0.000 1.038 274 T CB -0.265 68.422 68.868 -0.301 0.000 0.962 274 T HN 0.453 nan 8.240 nan 0.000 0.516 275 F N 1.761 121.663 119.950 -0.080 0.000 2.440 275 F HA 0.403 4.929 4.527 -0.000 0.000 0.328 275 F C 0.761 176.519 175.800 -0.070 0.000 1.070 275 F CA -1.500 56.453 58.000 -0.079 0.000 1.011 275 F CB 0.575 39.444 39.000 -0.218 0.000 1.226 275 F HN -0.219 nan 8.300 nan 0.000 0.491 276 N N 2.788 121.621 118.700 0.221 0.000 2.819 276 N HA 0.138 4.878 4.740 -0.000 0.000 0.284 276 N C -1.194 174.376 175.510 0.100 0.000 1.196 276 N CA 0.086 53.235 53.050 0.165 0.000 1.114 276 N CB -0.037 38.597 38.487 0.245 0.000 1.437 276 N HN 0.243 nan 8.380 nan 0.000 0.518 277 L N 1.562 122.754 121.223 -0.052 0.000 2.324 277 L HA 0.239 4.578 4.340 -0.000 0.000 0.274 277 L C 0.825 177.630 176.870 -0.108 0.000 1.012 277 L CA -0.522 54.179 54.840 -0.232 0.000 0.859 277 L CB 0.868 42.566 42.059 -0.603 0.000 1.224 277 L HN 0.206 nan 8.230 nan 0.000 0.429 278 E N 3.982 124.166 120.200 -0.026 0.000 2.458 278 E HA 0.021 4.370 4.350 -0.000 0.000 0.264 278 E C -2.060 174.585 176.600 0.074 0.000 1.097 278 E CA -1.374 55.030 56.400 0.007 0.000 0.973 278 E CB 0.282 29.959 29.700 -0.040 0.000 0.963 278 E HN 0.331 nan 8.360 nan 0.000 0.451 279 P HA -0.094 nan 4.420 nan 0.000 0.264 279 P C 0.611 177.971 177.300 0.100 0.000 1.183 279 P CA 0.484 63.622 63.100 0.063 0.000 0.763 279 P CB 0.381 32.095 31.700 0.024 0.000 0.807 280 I N 2.804 123.464 120.570 0.150 0.000 2.530 280 I HA -0.312 3.857 4.170 -0.000 0.000 0.257 280 I C 1.717 177.836 176.117 0.003 0.000 1.179 280 I CA 1.516 62.876 61.300 0.098 0.000 1.440 280 I CB -0.094 37.983 38.000 0.129 0.000 1.087 280 I HN 0.379 nan 8.210 nan 0.000 0.440 281 A N 0.794 123.622 122.820 0.013 0.000 1.902 281 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 281 A C 2.243 179.808 177.584 -0.032 0.000 1.181 281 A CA 1.701 53.733 52.037 -0.009 0.000 0.623 281 A CB -0.480 18.516 19.000 -0.007 0.000 0.818 281 A HN 0.426 nan 8.150 nan 0.000 0.443 282 K N -0.265 120.114 120.400 -0.035 0.000 2.280 282 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 282 K C 1.601 178.144 176.600 -0.095 0.000 1.047 282 K CA 0.847 57.099 56.287 -0.060 0.000 0.942 282 K CB -0.351 32.119 32.500 -0.050 0.000 0.739 282 K HN 0.465 nan 8.250 nan 0.000 0.457 283 L N 1.028 122.185 121.223 -0.110 0.000 2.191 283 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 283 L C 0.225 177.037 176.870 -0.097 0.000 1.103 283 L CA 0.898 55.656 54.840 -0.137 0.000 0.769 283 L CB -0.426 41.502 42.059 -0.217 0.000 0.908 283 L HN 0.303 nan 8.230 nan 0.000 0.438 284 E N -0.800 119.348 120.200 -0.086 0.000 2.389 284 E HA -0.216 4.134 4.350 -0.000 0.000 0.243 284 E C 0.241 176.814 176.600 -0.046 0.000 1.154 284 E CA 0.093 56.450 56.400 -0.073 0.000 0.723 284 E CB -1.122 28.501 29.700 -0.128 0.000 1.261 284 E HN 0.520 nan 8.360 nan 0.000 0.390 285 A N 1.523 124.319 122.820 -0.041 0.000 2.425 285 A HA 0.410 4.730 4.320 -0.000 0.000 0.249 285 A C -1.578 176.004 177.584 -0.004 0.000 1.084 285 A CA -0.981 51.039 52.037 -0.029 0.000 0.781 285 A CB 0.228 19.200 19.000 -0.048 0.000 1.019 285 A HN 0.066 nan 8.150 nan 0.000 0.490 286 P HA 0.027 nan 4.420 nan 0.000 0.269 286 P C -0.807 176.507 177.300 0.023 0.000 1.215 286 P CA -0.162 62.939 63.100 0.002 0.000 0.780 286 P CB 0.585 32.275 31.700 -0.016 0.000 0.898 287 Q N 1.755 121.568 119.800 0.022 0.000 2.322 287 Q HA 0.351 4.691 4.340 -0.000 0.000 0.256 287 Q C -1.061 174.956 176.000 0.029 0.000 0.960 287 Q CA -0.410 55.414 55.803 0.034 0.000 0.934 287 Q CB 0.788 29.539 28.738 0.021 0.000 1.200 287 Q HN 0.229 nan 8.270 nan 0.000 0.435 288 V N 2.462 122.404 119.914 0.047 0.000 2.914 288 V HA 0.425 4.545 4.120 -0.000 0.000 0.314 288 V C 0.089 176.215 176.094 0.052 0.000 1.084 288 V CA -0.652 61.671 62.300 0.038 0.000 0.963 288 V CB 2.313 34.153 31.823 0.028 0.000 1.025 288 V HN 0.940 nan 8.190 nan 0.000 0.432 289 S N 2.721 118.447 115.700 0.043 0.000 2.641 289 S HA 0.712 5.182 4.470 -0.000 0.000 0.261 289 S C 0.266 174.903 174.600 0.062 0.000 1.257 289 S CA 0.000 58.231 58.200 0.051 0.000 0.983 289 S CB 0.996 64.221 63.200 0.042 0.000 0.990 289 S HN 1.421 nan 8.310 nan 0.000 0.572 290 A N 0.869 123.731 122.820 0.070 0.000 2.407 290 A HA 0.490 4.810 4.320 -0.000 0.000 0.248 290 A C 0.579 178.193 177.584 0.049 0.000 1.082 290 A CA -0.469 51.608 52.037 0.066 0.000 0.785 290 A CB -0.577 18.468 19.000 0.075 0.000 1.020 290 A HN 0.792 nan 8.150 nan 0.000 0.489 291 T N 2.450 117.028 114.554 0.039 0.000 2.834 291 T HA 0.417 4.767 4.350 -0.000 0.000 0.298 291 T C 0.859 175.580 174.700 0.035 0.000 0.966 291 T CA 0.648 62.769 62.100 0.034 0.000 1.141 291 T CB 0.122 69.006 68.868 0.026 0.000 0.905 291 T HN 0.933 nan 8.240 nan 0.000 0.535 292 T N -0.279 114.298 114.554 0.039 0.000 2.936 292 T HA 0.404 4.754 4.350 -0.000 0.000 0.282 292 T C 1.612 176.337 174.700 0.040 0.000 1.003 292 T CA -0.974 61.149 62.100 0.039 0.000 1.005 292 T CB 0.880 69.771 68.868 0.038 0.000 1.097 292 T HN 0.154 nan 8.240 nan 0.000 0.532 293 V N 1.505 121.442 119.914 0.038 0.000 2.287 293 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 293 V C 2.999 179.120 176.094 0.044 0.000 1.053 293 V CA 2.450 64.774 62.300 0.038 0.000 1.027 293 V CB -1.435 30.409 31.823 0.034 0.000 0.646 293 V HN 1.004 nan 8.190 nan 0.000 0.447 294 S N -0.630 115.094 115.700 0.040 0.000 2.382 294 S HA -0.237 4.233 4.470 -0.000 0.000 0.228 294 S C 1.927 176.571 174.600 0.073 0.000 1.027 294 S CA 1.684 59.910 58.200 0.042 0.000 0.991 294 S CB -0.304 62.908 63.200 0.021 0.000 0.823 294 S HN 0.696 nan 8.310 nan 0.000 0.469 295 E N 1.146 121.390 120.200 0.073 0.000 2.031 295 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 295 E C 2.145 178.802 176.600 0.096 0.000 0.994 295 E CA 1.124 57.584 56.400 0.100 0.000 0.800 295 E CB -0.069 29.671 29.700 0.067 0.000 0.752 295 E HN 0.411 nan 8.360 nan 0.000 0.447 296 K N 0.451 120.889 120.400 0.063 0.000 2.097 296 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 296 K C 2.158 178.796 176.600 0.064 0.000 1.049 296 K CA 1.419 57.737 56.287 0.051 0.000 0.933 296 K CB -0.066 32.461 32.500 0.045 0.000 0.717 296 K HN 0.029 nan 8.250 nan 0.000 0.442 297 E N 0.814 121.060 120.200 0.077 0.000 2.085 297 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 297 E C 1.943 178.617 176.600 0.124 0.000 0.994 297 E CA 1.663 58.113 56.400 0.082 0.000 0.801 297 E CB -0.227 29.514 29.700 0.070 0.000 0.743 297 E HN 0.343 nan 8.360 nan 0.000 0.453 298 H N -0.105 118.974 119.070 0.016 0.000 2.357 298 H HA 0.133 4.689 4.556 -0.000 0.000 0.301 298 H C 1.797 177.134 175.328 0.014 0.000 1.082 298 H CA 2.164 58.219 56.048 0.013 0.000 1.342 298 H CB -0.652 29.115 29.762 0.008 0.000 1.389 298 H HN 0.252 nan 8.280 nan 0.000 0.511 299 A N -0.618 122.172 122.820 -0.051 0.000 1.930 299 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 299 A C 2.506 180.065 177.584 -0.042 0.000 1.175 299 A CA 1.967 53.931 52.037 -0.122 0.000 0.627 299 A CB -0.938 18.015 19.000 -0.078 0.000 0.815 299 A HN 0.563 nan 8.150 nan 0.000 0.443 300 T N -0.639 113.924 114.554 0.016 0.000 2.788 300 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 300 T C 2.092 176.816 174.700 0.040 0.000 1.044 300 T CA 1.669 63.794 62.100 0.041 0.000 1.139 300 T CB -0.194 68.705 68.868 0.052 0.000 0.867 300 T HN 0.395 nan 8.240 nan 0.000 0.454 301 R N 0.798 121.326 120.500 0.047 0.000 2.092 301 R HA 0.167 4.506 4.340 -0.000 0.000 0.231 301 R C 2.211 178.531 176.300 0.033 0.000 1.119 301 R CA 0.938 57.072 56.100 0.056 0.000 0.970 301 R CB -0.780 29.582 30.300 0.103 0.000 0.864 301 R HN 0.394 nan 8.270 nan 0.000 0.440 302 L N -0.367 120.848 121.223 -0.013 0.000 2.201 302 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 302 L C 2.082 178.957 176.870 0.008 0.000 1.105 302 L CA 0.798 55.620 54.840 -0.030 0.000 0.775 302 L CB -0.327 41.660 42.059 -0.120 0.000 0.913 302 L HN 0.208 nan 8.230 nan 0.000 0.440 303 L N -0.358 120.881 121.223 0.027 0.000 2.056 303 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 303 L C 2.534 179.442 176.870 0.063 0.000 1.078 303 L CA 1.366 56.248 54.840 0.071 0.000 0.749 303 L CB -0.216 41.906 42.059 0.106 0.000 0.901 303 L HN 0.270 nan 8.230 nan 0.000 0.433 304 E N -0.667 119.562 120.200 0.049 0.000 2.072 304 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 304 E C 2.132 178.752 176.600 0.032 0.000 0.985 304 E CA 0.818 57.242 56.400 0.041 0.000 0.801 304 E CB -0.082 29.640 29.700 0.038 0.000 0.750 304 E HN 0.514 nan 8.360 nan 0.000 0.452 305 Q N 0.099 119.917 119.800 0.031 0.000 2.297 305 Q HA -0.155 4.184 4.340 -0.000 0.000 0.208 305 Q C 1.963 177.976 176.000 0.021 0.000 0.981 305 Q CA 1.076 56.894 55.803 0.026 0.000 0.876 305 Q CB -0.034 28.721 28.738 0.028 0.000 0.921 305 Q HN 0.238 nan 8.270 nan 0.000 0.446 306 A N -0.196 122.639 122.820 0.024 0.000 1.843 306 A HA 0.266 4.586 4.320 -0.000 0.000 0.213 306 A C 1.560 179.153 177.584 0.015 0.000 1.239 306 A CA 1.365 53.412 52.037 0.017 0.000 0.606 306 A CB -0.119 18.895 19.000 0.024 0.000 0.903 306 A HN 0.418 nan 8.150 nan 0.000 0.455 307 G N -2.214 106.603 108.800 0.029 0.000 2.363 307 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 307 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 307 G C 0.686 175.606 174.900 0.033 0.000 1.028 307 G CA 0.327 45.440 45.100 0.022 0.000 0.822 307 G HN 0.204 nan 8.290 nan 0.000 0.536 308 M N -0.243 119.395 119.600 0.063 0.000 2.191 308 M HA 0.308 4.787 4.480 -0.000 0.000 0.262 308 M C 1.443 177.779 176.300 0.059 0.000 1.083 308 M CA 1.235 56.587 55.300 0.087 0.000 1.154 308 M CB -0.007 32.702 32.600 0.182 0.000 1.344 308 M HN 0.053 nan 8.290 nan 0.000 0.431 309 K N 0.000 120.442 120.400 0.070 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.318 56.287 0.052 0.000 0.838 309 K CB 0.000 32.544 32.500 0.073 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543