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 4tim_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 K N 2.895 123.301 120.400 0.011 0.000 2.118 3 K HA 0.590 4.910 4.320 0.000 0.000 0.267 3 K C -2.406 174.221 176.600 0.044 0.000 0.991 3 K CA -1.970 54.325 56.287 0.014 0.000 0.916 3 K CB 0.604 33.105 32.500 0.001 0.000 1.041 3 K HN 0.273 nan 8.250 nan 0.000 0.455 4 P HA -0.087 nan 4.420 nan 0.000 0.272 4 P C -1.003 176.350 177.300 0.088 0.000 1.254 4 P CA -0.347 62.791 63.100 0.064 0.000 0.795 4 P CB 0.400 32.140 31.700 0.067 0.000 1.022 5 Q N 1.239 121.092 119.800 0.088 0.000 2.271 5 Q HA 0.128 4.468 4.340 0.000 0.000 0.273 5 Q C -2.058 174.006 176.000 0.106 0.000 1.051 5 Q CA -1.595 54.265 55.803 0.094 0.000 0.901 5 Q CB 0.129 28.914 28.738 0.077 0.000 1.174 5 Q HN 0.219 nan 8.270 nan 0.000 0.385 6 P HA 0.119 nan 4.420 nan 0.000 0.271 6 P C -0.665 176.662 177.300 0.045 0.000 1.244 6 P CA 0.201 63.368 63.100 0.111 0.000 0.793 6 P CB 0.647 32.394 31.700 0.077 0.000 0.984 7 I N -0.190 120.399 120.570 0.032 0.000 2.534 7 I HA 0.461 4.631 4.170 0.000 0.000 0.288 7 I C -0.498 175.610 176.117 -0.015 0.000 1.077 7 I CA -0.888 60.409 61.300 -0.006 0.000 1.051 7 I CB 2.049 40.092 38.000 0.073 0.000 1.234 7 I HN 0.253 nan 8.210 nan 0.000 0.425 8 A N 5.417 128.177 122.820 -0.100 0.000 2.277 8 A HA 0.851 5.171 4.320 0.000 0.000 0.318 8 A C -0.282 177.323 177.584 0.035 0.000 1.339 8 A CA -0.455 51.557 52.037 -0.042 0.000 0.875 8 A CB 0.728 19.552 19.000 -0.292 0.000 1.158 8 A HN 0.732 nan 8.150 nan 0.000 0.514 9 A N 2.330 125.229 122.820 0.132 0.000 2.271 9 A HA 0.707 5.027 4.320 0.000 0.000 0.317 9 A C 0.404 178.029 177.584 0.068 0.000 1.245 9 A CA 0.045 52.119 52.037 0.063 0.000 0.857 9 A CB 0.527 19.542 19.000 0.025 0.000 1.175 9 A HN 1.875 nan 8.150 nan 0.000 0.512 10 A N 3.250 125.952 122.820 -0.196 0.000 2.310 10 A HA 0.511 4.831 4.320 0.000 0.000 0.300 10 A C 0.055 177.390 177.584 -0.414 0.000 1.269 10 A CA -0.493 51.233 52.037 -0.519 0.000 0.909 10 A CB -0.284 18.047 19.000 -1.115 0.000 1.144 10 A HN 0.773 nan 8.150 nan 0.000 0.540 11 N N 3.034 121.622 118.700 -0.187 0.000 2.558 11 N HA 0.175 4.915 4.740 0.000 0.000 0.242 11 N C 0.009 175.544 175.510 0.041 0.000 0.979 11 N CA -0.706 52.282 53.050 -0.103 0.000 0.931 11 N CB 0.265 38.722 38.487 -0.050 0.000 1.122 11 N HN 0.656 nan 8.380 nan 0.000 0.508 12 W N 3.533 124.779 121.300 -0.090 0.000 3.047 12 W HA 0.148 4.808 4.660 0.000 0.000 0.250 12 W C 0.859 177.331 176.519 -0.079 0.000 1.314 12 W CA -0.184 57.114 57.345 -0.078 0.000 1.540 12 W CB -0.506 28.920 29.460 -0.058 0.000 1.127 12 W HN 0.552 nan 8.180 nan 0.000 0.679 13 K N -0.980 119.476 120.400 0.094 0.000 2.009 13 K HA -0.351 3.969 4.320 0.000 0.000 0.262 13 K C 0.263 176.871 176.600 0.012 0.000 1.647 13 K CA 1.253 57.529 56.287 -0.018 0.000 0.655 13 K CB -1.675 30.795 32.500 -0.050 0.000 0.797 13 K HN 0.021 nan 8.250 nan 0.000 0.855 14 C N 3.355 122.653 119.300 -0.004 0.000 2.560 14 C HA 0.332 4.792 4.460 0.000 0.000 0.506 14 C C -0.621 174.377 174.990 0.012 0.000 1.116 14 C CA -0.292 58.726 59.018 -0.001 0.000 1.425 14 C CB -2.202 25.538 27.740 0.001 0.000 1.543 14 C HN 0.392 nan 8.230 nan 0.000 0.586 15 N N 0.933 119.647 118.700 0.022 0.000 2.732 15 N HA 0.711 5.452 4.740 0.000 0.000 0.259 15 N C -0.414 175.076 175.510 -0.032 0.000 1.402 15 N CA 0.624 53.665 53.050 -0.015 0.000 0.829 15 N CB 2.053 40.512 38.487 -0.047 0.000 1.495 15 N HN 0.787 nan 8.380 nan 0.000 0.511 16 G N 0.045 108.786 108.800 -0.098 0.000 2.570 16 G HA2 0.065 4.025 3.960 0.000 0.000 0.686 16 G HA3 0.065 4.025 3.960 0.000 0.000 0.686 16 G C -1.008 173.819 174.900 -0.121 0.000 1.257 16 G CA -0.254 44.723 45.100 -0.205 0.000 0.846 16 G HN 0.926 nan 8.290 nan 0.000 0.627 17 S N -0.781 114.776 115.700 -0.238 0.000 2.599 17 S HA 0.654 5.124 4.470 0.000 0.000 0.287 17 S C 0.969 175.386 174.600 -0.304 0.000 1.105 17 S CA 0.142 58.236 58.200 -0.177 0.000 0.899 17 S CB 2.157 65.292 63.200 -0.108 0.000 1.100 17 S HN 0.886 nan 8.310 nan 0.000 0.482 18 Q N 0.318 120.002 119.800 -0.193 0.000 2.152 18 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 18 Q C 2.088 177.981 176.000 -0.179 0.000 0.985 18 Q CA 2.314 58.006 55.803 -0.185 0.000 0.863 18 Q CB -0.355 28.347 28.738 -0.059 0.000 0.904 18 Q HN 0.915 nan 8.270 nan 0.000 0.422 19 Q N 0.480 120.191 119.800 -0.149 0.000 2.062 19 Q HA -0.111 4.229 4.340 0.000 0.000 0.196 19 Q C 1.990 177.883 176.000 -0.178 0.000 0.967 19 Q CA 2.075 57.797 55.803 -0.136 0.000 0.832 19 Q CB -0.574 28.109 28.738 -0.093 0.000 0.899 19 Q HN 0.260 nan 8.270 nan 0.000 0.442 20 S N 0.522 116.094 115.700 -0.214 0.000 2.383 20 S HA -0.094 4.376 4.470 0.000 0.000 0.227 20 S C 1.987 176.380 174.600 -0.346 0.000 1.026 20 S CA 1.193 59.243 58.200 -0.251 0.000 0.981 20 S CB -0.704 62.347 63.200 -0.249 0.000 0.818 20 S HN 0.441 nan 8.310 nan 0.000 0.472 21 L N 1.202 122.164 121.223 -0.435 0.000 2.056 21 L HA -0.026 4.315 4.340 0.000 0.000 0.207 21 L C 3.016 179.689 176.870 -0.328 0.000 1.078 21 L CA 1.168 55.681 54.840 -0.545 0.000 0.749 21 L CB -0.941 40.712 42.059 -0.676 0.000 0.901 21 L HN 0.312 nan 8.230 nan 0.000 0.433 22 S N 0.022 115.577 115.700 -0.241 0.000 2.359 22 S HA -0.251 4.220 4.470 0.000 0.000 0.223 22 S C 1.846 176.343 174.600 -0.172 0.000 1.039 22 S CA 1.798 59.901 58.200 -0.161 0.000 1.042 22 S CB -0.250 62.877 63.200 -0.121 0.000 0.915 22 S HN 0.470 nan 8.310 nan 0.000 0.439 23 E N 0.675 120.764 120.200 -0.186 0.000 2.049 23 E HA -0.159 4.191 4.350 0.000 0.000 0.198 23 E C 2.069 178.527 176.600 -0.236 0.000 1.007 23 E CA 1.038 57.334 56.400 -0.173 0.000 0.809 23 E CB -0.230 29.377 29.700 -0.154 0.000 0.749 23 E HN 0.237 nan 8.360 nan 0.000 0.450 24 L N 0.952 121.969 121.223 -0.343 0.000 1.990 24 L HA -0.216 4.124 4.340 0.000 0.000 0.213 24 L C 2.400 178.804 176.870 -0.777 0.000 1.072 24 L CA 1.676 56.172 54.840 -0.573 0.000 0.755 24 L CB -1.051 40.640 42.059 -0.614 0.000 0.889 24 L HN 0.276 nan 8.230 nan 0.000 0.432 25 I N -0.249 120.035 120.570 -0.476 0.000 2.264 25 I HA -0.316 3.854 4.170 0.000 0.000 0.248 25 I C 2.089 178.102 176.117 -0.172 0.000 1.111 25 I CA 1.302 62.432 61.300 -0.283 0.000 1.382 25 I CB -0.587 37.359 38.000 -0.091 0.000 1.060 25 I HN 0.280 nan 8.210 nan 0.000 0.418 26 D N 0.991 121.300 120.400 -0.152 0.000 2.144 26 D HA -0.152 4.488 4.640 0.000 0.000 0.200 26 D C 2.151 178.426 176.300 -0.042 0.000 0.978 26 D CA 1.000 54.953 54.000 -0.078 0.000 0.833 26 D CB -0.288 40.471 40.800 -0.067 0.000 0.961 26 D HN 0.257 nan 8.370 nan 0.000 0.470 27 L N -0.013 121.164 121.223 -0.077 0.000 2.017 27 L HA -0.177 4.163 4.340 0.000 0.000 0.208 27 L C 2.164 179.157 176.870 0.204 0.000 1.073 27 L CA 1.229 56.089 54.840 0.032 0.000 0.745 27 L CB -0.231 41.829 42.059 0.002 0.000 0.894 27 L HN -0.139 nan 8.230 nan 0.000 0.432 28 F N 0.405 120.349 119.950 -0.011 0.000 2.046 28 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 28 F C 2.533 178.263 175.800 -0.117 0.000 1.123 28 F CA 1.248 59.175 58.000 -0.122 0.000 1.199 28 F CB -1.689 37.049 39.000 -0.437 0.000 0.972 28 F HN 0.216 nan 8.300 nan 0.000 0.474 29 N N 0.067 118.816 118.700 0.082 0.000 2.247 29 N HA -0.162 4.578 4.740 0.000 0.000 0.189 29 N C 1.783 177.361 175.510 0.113 0.000 1.009 29 N CA 1.443 54.540 53.050 0.078 0.000 0.872 29 N CB -0.576 37.916 38.487 0.009 0.000 0.980 29 N HN 0.134 nan 8.380 nan 0.000 0.436 30 S N -0.744 115.027 115.700 0.117 0.000 2.562 30 S HA 0.051 4.522 4.470 0.000 0.000 0.221 30 S C 0.580 175.260 174.600 0.133 0.000 0.975 30 S CA 0.247 58.504 58.200 0.094 0.000 0.918 30 S CB 0.215 63.459 63.200 0.074 0.000 0.772 30 S HN 0.237 nan 8.310 nan 0.000 0.531 31 T N 3.230 117.920 114.554 0.226 0.000 2.817 31 T HA 0.286 4.636 4.350 0.000 0.000 0.293 31 T C 0.175 175.048 174.700 0.288 0.000 0.964 31 T CA -0.351 61.896 62.100 0.244 0.000 1.085 31 T CB 1.045 70.074 68.868 0.270 0.000 0.921 31 T HN 0.274 nan 8.240 nan 0.000 0.502 32 S N 4.146 119.954 115.700 0.181 0.000 2.422 32 S HA 0.531 5.001 4.470 0.000 0.000 0.298 32 S C 0.058 174.749 174.600 0.153 0.000 1.118 32 S CA -1.000 57.292 58.200 0.152 0.000 1.083 32 S CB -0.183 63.064 63.200 0.079 0.000 0.971 32 S HN 0.692 nan 8.310 nan 0.000 0.478 33 I N 2.220 122.898 120.570 0.180 0.000 2.390 33 I HA 0.415 4.586 4.170 0.000 0.000 0.283 33 I C 0.510 176.626 176.117 -0.001 0.000 1.016 33 I CA -0.900 60.429 61.300 0.048 0.000 1.151 33 I CB 1.135 39.088 38.000 -0.079 0.000 1.293 33 I HN 0.786 nan 8.210 nan 0.000 0.458 34 N N 5.307 124.028 118.700 0.035 0.000 2.336 34 N HA -0.045 4.695 4.740 0.000 0.000 0.189 34 N C 0.339 175.887 175.510 0.063 0.000 1.113 34 N CA -0.069 53.010 53.050 0.049 0.000 0.858 34 N CB 0.104 38.633 38.487 0.070 0.000 0.970 34 N HN 0.796 nan 8.380 nan 0.000 0.471 35 H N -0.297 118.771 119.070 -0.004 0.000 2.615 35 H HA 0.359 4.915 4.556 0.001 0.000 0.346 35 H C -1.255 174.061 175.328 -0.020 0.000 1.200 35 H CA -0.606 55.434 56.048 -0.013 0.000 1.264 35 H CB 1.031 30.776 29.762 -0.027 0.000 1.699 35 H HN -0.196 nan 8.280 nan 0.000 0.567 36 D N 0.983 121.419 120.400 0.059 0.000 2.352 36 D HA 0.294 4.934 4.640 0.000 0.000 0.245 36 D C -1.063 175.232 176.300 -0.008 0.000 1.224 36 D CA -0.090 53.904 54.000 -0.009 0.000 0.879 36 D CB 0.066 40.891 40.800 0.042 0.000 1.057 36 D HN 0.413 nan 8.370 nan 0.000 0.491 37 V N 3.803 123.612 119.914 -0.175 0.000 2.851 37 V HA 0.377 4.497 4.120 0.000 0.000 0.307 37 V C -1.555 174.407 176.094 -0.219 0.000 1.129 37 V CA -0.799 61.392 62.300 -0.181 0.000 0.932 37 V CB 2.076 33.736 31.823 -0.273 0.000 1.024 37 V HN 0.502 nan 8.190 nan 0.000 0.426 38 Q N 5.403 125.101 119.800 -0.170 0.000 2.360 38 Q HA 0.498 4.838 4.340 0.000 0.000 0.254 38 Q C -0.756 175.018 176.000 -0.377 0.000 0.975 38 Q CA -0.128 55.536 55.803 -0.231 0.000 0.912 38 Q CB 0.792 29.456 28.738 -0.123 0.000 1.212 38 Q HN 0.908 nan 8.270 nan 0.000 0.452 39 C N 3.380 122.333 119.300 -0.579 0.000 2.536 39 C HA 0.699 5.159 4.460 0.000 0.000 0.396 39 C C -0.191 174.425 174.990 -0.623 0.000 1.279 39 C CA -0.879 57.670 59.018 -0.781 0.000 2.148 39 C CB 0.146 26.913 27.740 -1.621 0.000 2.584 39 C HN 0.653 nan 8.230 nan 0.000 0.579 40 V N 3.335 122.972 119.914 -0.463 0.000 2.588 40 V HA 0.496 4.616 4.120 0.000 0.000 0.304 40 V C -0.442 175.469 176.094 -0.305 0.000 1.042 40 V CA -0.421 61.627 62.300 -0.420 0.000 0.877 40 V CB 1.773 33.326 31.823 -0.451 0.000 0.996 40 V HN 0.685 nan 8.190 nan 0.000 0.425 41 V N 3.847 123.590 119.914 -0.284 0.000 2.350 41 V HA 0.704 4.824 4.120 0.000 0.000 0.285 41 V C 0.348 176.198 176.094 -0.407 0.000 1.014 41 V CA -0.458 61.570 62.300 -0.454 0.000 0.831 41 V CB 1.594 33.121 31.823 -0.493 0.000 1.000 41 V HN 0.987 nan 8.190 nan 0.000 0.433 42 A N 4.331 126.895 122.820 -0.426 0.000 2.280 42 A HA 0.769 5.089 4.320 0.000 0.000 0.320 42 A C 0.388 177.881 177.584 -0.151 0.000 1.366 42 A CA -0.233 51.675 52.037 -0.214 0.000 0.938 42 A CB 0.572 19.494 19.000 -0.128 0.000 1.157 42 A HN 0.918 nan 8.150 nan 0.000 0.536 43 S N 1.607 117.307 115.700 0.001 0.000 2.747 43 S HA 0.756 5.226 4.470 0.000 0.000 0.300 43 S C 0.450 175.115 174.600 0.109 0.000 1.121 43 S CA 0.101 58.464 58.200 0.272 0.000 0.995 43 S CB 0.720 64.228 63.200 0.513 0.000 1.113 43 S HN 1.340 nan 8.310 nan 0.000 0.547 44 T N -0.484 114.160 114.554 0.149 0.000 2.903 44 T HA 0.194 4.544 4.350 0.000 0.000 0.314 44 T C 0.785 175.452 174.700 -0.056 0.000 1.078 44 T CA -0.272 61.775 62.100 -0.088 0.000 1.114 44 T CB -0.383 68.410 68.868 -0.124 0.000 0.987 44 T HN 0.425 nan 8.240 nan 0.000 0.548 45 F N 1.444 121.365 119.950 -0.048 0.000 2.115 45 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 45 F C 2.696 178.426 175.800 -0.116 0.000 1.092 45 F CA 0.769 58.720 58.000 -0.082 0.000 1.245 45 F CB -1.434 37.500 39.000 -0.110 0.000 0.995 45 F HN 0.409 nan 8.300 nan 0.000 0.481 46 V N -0.927 118.994 119.914 0.012 0.000 2.490 46 V HA -0.292 3.828 4.120 0.000 0.000 0.250 46 V C 1.671 177.731 176.094 -0.056 0.000 1.061 46 V CA 2.103 64.335 62.300 -0.114 0.000 1.064 46 V CB -0.750 30.902 31.823 -0.285 0.000 0.670 46 V HN 0.458 nan 8.190 nan 0.000 0.461 47 H N -1.604 117.537 119.070 0.118 0.000 2.529 47 H HA 0.237 4.793 4.556 -0.000 0.000 0.277 47 H C 1.933 177.374 175.328 0.189 0.000 1.004 47 H CA -0.246 55.883 56.048 0.135 0.000 1.167 47 H CB 0.228 30.072 29.762 0.137 0.000 1.445 47 H HN 0.302 nan 8.280 nan 0.000 0.554 48 L N 0.201 121.603 121.223 0.298 0.000 2.046 48 L HA -0.167 4.173 4.340 0.000 0.000 0.208 48 L C 2.669 179.795 176.870 0.427 0.000 1.077 48 L CA 0.958 56.008 54.840 0.350 0.000 0.747 48 L CB -0.343 41.919 42.059 0.339 0.000 0.896 48 L HN 0.413 nan 8.230 nan 0.000 0.432 49 A N -0.035 123.058 122.820 0.456 0.000 1.851 49 A HA -0.315 4.005 4.320 0.000 0.000 0.216 49 A C 2.339 180.054 177.584 0.218 0.000 1.195 49 A CA 2.119 54.390 52.037 0.391 0.000 0.622 49 A CB -0.663 18.569 19.000 0.387 0.000 0.831 49 A HN 0.431 nan 8.150 nan 0.000 0.444 50 M N -0.490 119.234 119.600 0.205 0.000 2.108 50 M HA -0.203 4.277 4.480 0.000 0.000 0.257 50 M C 2.003 178.379 176.300 0.128 0.000 1.071 50 M CA 2.477 57.863 55.300 0.143 0.000 1.093 50 M CB -0.411 32.270 32.600 0.135 0.000 1.345 50 M HN 0.442 nan 8.290 nan 0.000 0.403 51 T N 0.190 114.852 114.554 0.180 0.000 2.770 51 T HA -0.149 4.201 4.350 0.000 0.000 0.263 51 T C 1.696 176.467 174.700 0.118 0.000 1.039 51 T CA 1.657 63.859 62.100 0.171 0.000 1.142 51 T CB -0.256 68.753 68.868 0.234 0.000 0.868 51 T HN 0.472 nan 8.240 nan 0.000 0.435 52 K N 1.182 121.655 120.400 0.122 0.000 2.283 52 K HA -0.114 4.206 4.320 0.000 0.000 0.202 52 K C 2.240 178.858 176.600 0.029 0.000 1.048 52 K CA 1.334 57.662 56.287 0.068 0.000 0.948 52 K CB 0.019 32.555 32.500 0.059 0.000 0.742 52 K HN 0.530 nan 8.250 nan 0.000 0.458 53 E N 0.165 120.388 120.200 0.039 0.000 2.140 53 E HA -0.126 4.224 4.350 0.000 0.000 0.191 53 E C 2.085 178.697 176.600 0.020 0.000 0.973 53 E CA 0.217 56.629 56.400 0.019 0.000 0.829 53 E CB 0.058 29.771 29.700 0.022 0.000 0.781 53 E HN 0.180 nan 8.360 nan 0.000 0.466 54 R N 0.215 120.734 120.500 0.032 0.000 2.175 54 R HA 0.225 4.565 4.340 0.000 0.000 0.202 54 R C 0.781 177.089 176.300 0.012 0.000 1.018 54 R CA -0.186 55.924 56.100 0.017 0.000 1.029 54 R CB 0.213 30.520 30.300 0.011 0.000 0.959 54 R HN 0.194 nan 8.270 nan 0.000 0.480 55 L N 2.207 123.446 121.223 0.027 0.000 2.477 55 L HA -0.009 4.331 4.340 0.000 0.000 0.272 55 L C 0.970 177.848 176.870 0.014 0.000 1.157 55 L CA 0.274 55.120 54.840 0.011 0.000 0.889 55 L CB 1.313 43.392 42.059 0.033 0.000 1.158 55 L HN 0.282 nan 8.230 nan 0.000 0.473 56 S N 2.243 117.947 115.700 0.007 0.000 2.575 56 S HA 0.000 4.471 4.470 0.000 0.000 0.230 56 S C 0.857 175.487 174.600 0.050 0.000 1.062 56 S CA -0.329 57.883 58.200 0.020 0.000 0.913 56 S CB -0.060 63.139 63.200 -0.002 0.000 0.837 56 S HN 0.707 nan 8.310 nan 0.000 0.487 57 H N 4.830 123.873 119.070 -0.046 0.000 3.195 57 H HA 0.078 4.634 4.556 0.000 0.000 0.302 57 H C -1.615 173.768 175.328 0.091 0.000 0.950 57 H CA -0.096 55.959 56.048 0.012 0.000 1.398 57 H CB 1.164 30.895 29.762 -0.052 0.000 1.377 57 H HN 0.242 nan 8.280 nan 0.000 0.572 58 P HA -0.042 nan 4.420 nan 0.000 0.225 58 P C 0.711 178.185 177.300 0.289 0.000 1.156 58 P CA 1.070 64.308 63.100 0.230 0.000 0.787 58 P CB 0.343 32.105 31.700 0.103 0.000 0.802 59 K N -1.379 119.341 120.400 0.532 0.000 2.444 59 K HA 0.127 4.448 4.320 0.000 0.000 0.193 59 K C -0.098 176.460 176.600 -0.071 0.000 1.024 59 K CA 0.116 56.477 56.287 0.123 0.000 1.077 59 K CB -0.068 32.421 32.500 -0.019 0.000 0.833 59 K HN 0.132 nan 8.250 nan 0.000 0.517 60 F N 0.653 120.524 119.950 -0.132 0.000 2.469 60 F HA 0.229 4.756 4.527 -0.000 0.000 0.332 60 F C 0.285 175.985 175.800 -0.166 0.000 1.103 60 F CA -1.397 56.488 58.000 -0.192 0.000 0.979 60 F CB 1.268 40.176 39.000 -0.153 0.000 1.137 60 F HN -0.312 nan 8.300 nan 0.000 0.463 61 V N 2.514 122.349 119.914 -0.130 0.000 2.994 61 V HA 0.677 4.797 4.120 0.000 0.000 0.318 61 V C -0.402 175.595 176.094 -0.161 0.000 1.085 61 V CA -0.973 61.213 62.300 -0.190 0.000 0.998 61 V CB 2.080 33.627 31.823 -0.459 0.000 1.063 61 V HN 0.640 nan 8.190 nan 0.000 0.447 62 I N 0.454 120.981 120.570 -0.072 0.000 2.525 62 I HA 0.957 5.127 4.170 0.000 0.000 0.301 62 I C -0.226 175.917 176.117 0.044 0.000 0.992 62 I CA -0.756 60.533 61.300 -0.019 0.000 1.162 62 I CB 1.119 39.157 38.000 0.063 0.000 1.332 62 I HN 1.116 nan 8.210 nan 0.000 0.458 63 A N 4.468 127.319 122.820 0.052 0.000 2.469 63 A HA 0.922 5.242 4.320 0.000 0.000 0.299 63 A C -0.509 177.156 177.584 0.135 0.000 1.098 63 A CA -0.436 51.703 52.037 0.170 0.000 0.737 63 A CB 1.387 20.481 19.000 0.156 0.000 1.312 63 A HN 1.264 nan 8.150 nan 0.000 0.414 64 A N -0.295 122.636 122.820 0.185 0.000 2.279 64 A HA 0.595 4.915 4.320 0.000 0.000 0.303 64 A C 0.341 177.925 177.584 -0.000 0.000 1.108 64 A CA -0.354 51.754 52.037 0.119 0.000 0.830 64 A CB 0.531 19.695 19.000 0.273 0.000 1.106 64 A HN 0.838 nan 8.150 nan 0.000 0.493 65 Q N -0.136 119.561 119.800 -0.171 0.000 2.356 65 Q HA 0.170 4.510 4.340 0.000 0.000 0.205 65 Q C 0.204 176.121 176.000 -0.138 0.000 0.901 65 Q CA 0.168 55.866 55.803 -0.175 0.000 0.938 65 Q CB 0.329 28.911 28.738 -0.260 0.000 1.081 65 Q HN 0.782 nan 8.270 nan 0.000 0.517 66 N N -1.077 117.574 118.700 -0.081 0.000 3.355 66 N HA 0.503 5.244 4.740 0.000 0.000 0.238 66 N C -2.134 173.483 175.510 0.177 0.000 1.466 66 N CA 0.093 53.156 53.050 0.022 0.000 0.882 66 N CB 1.327 39.807 38.487 -0.011 0.000 1.406 66 N HN -0.031 nan 8.380 nan 0.000 0.500 67 A N 0.420 123.283 122.820 0.071 0.000 2.522 67 A HA 0.501 4.821 4.320 0.000 0.000 0.294 67 A C -1.571 175.963 177.584 -0.084 0.000 1.001 67 A CA -0.655 51.386 52.037 0.008 0.000 0.642 67 A CB 0.171 19.122 19.000 -0.081 0.000 1.326 67 A HN 0.685 nan 8.150 nan 0.000 0.435 68 I N -1.888 118.606 120.570 -0.126 0.000 2.982 68 I HA 0.843 5.013 4.170 0.000 0.000 0.312 68 I C 1.084 177.098 176.117 -0.171 0.000 1.041 68 I CA -0.465 60.726 61.300 -0.182 0.000 1.053 68 I CB 1.954 39.784 38.000 -0.283 0.000 1.248 68 I HN 0.891 nan 8.210 nan 0.000 0.471 69 A N 1.866 124.578 122.820 -0.181 0.000 1.897 69 A HA 0.135 4.455 4.320 0.000 0.000 0.215 69 A C 0.978 178.515 177.584 -0.077 0.000 1.181 69 A CA 1.166 53.128 52.037 -0.126 0.000 0.620 69 A CB -0.226 18.707 19.000 -0.113 0.000 0.821 69 A HN 0.688 nan 8.150 nan 0.000 0.443 70 K N -0.180 120.175 120.400 -0.075 0.000 2.340 70 K HA 0.571 4.891 4.320 0.000 0.000 0.244 70 K C -0.782 175.872 176.600 0.090 0.000 0.973 70 K CA -0.508 55.789 56.287 0.017 0.000 0.828 70 K CB 1.508 34.043 32.500 0.058 0.000 1.226 70 K HN 0.112 nan 8.250 nan 0.000 0.437 71 S N -0.109 115.656 115.700 0.108 0.000 2.580 71 S HA 0.724 5.194 4.470 0.000 0.000 0.274 71 S C 0.399 175.113 174.600 0.189 0.000 1.329 71 S CA 0.179 58.459 58.200 0.133 0.000 1.036 71 S CB 1.055 64.293 63.200 0.062 0.000 0.919 71 S HN 0.826 nan 8.310 nan 0.000 0.515 72 G N 0.159 109.045 108.800 0.143 0.000 2.367 72 G HA2 0.431 4.391 3.960 0.000 0.000 0.272 72 G HA3 0.431 4.391 3.960 0.000 0.000 0.272 72 G C -1.246 173.444 174.900 -0.351 0.000 1.271 72 G CA -0.303 44.748 45.100 -0.082 0.000 0.893 72 G HN 0.905 nan 8.290 nan 0.000 0.485 73 A N 0.004 122.410 122.820 -0.689 0.000 3.037 73 A HA 0.640 4.960 4.320 0.000 0.000 0.272 73 A C -0.772 176.227 177.584 -0.975 0.000 1.723 73 A CA 0.029 51.688 52.037 -0.631 0.000 1.413 73 A CB -1.282 17.444 19.000 -0.458 0.000 1.112 73 A HN 0.830 nan 8.150 nan 0.000 0.606 74 F N 0.432 120.362 119.950 -0.033 0.000 2.622 74 F HA 0.208 4.735 4.527 -0.000 0.000 0.338 74 F C 0.675 176.449 175.800 -0.044 0.000 1.334 74 F CA -0.778 57.201 58.000 -0.036 0.000 1.179 74 F CB 0.426 39.401 39.000 -0.041 0.000 1.471 74 F HN 0.147 nan 8.300 nan 0.000 0.576 75 T N 1.322 115.900 114.554 0.041 0.000 2.822 75 T HA 0.325 4.675 4.350 0.000 0.000 0.288 75 T C 1.223 175.939 174.700 0.026 0.000 0.991 75 T CA 1.732 63.840 62.100 0.013 0.000 1.176 75 T CB 0.307 69.170 68.868 -0.009 0.000 0.951 75 T HN 1.011 nan 8.240 nan 0.000 0.526 76 G N 3.104 111.903 108.800 -0.001 0.000 2.234 76 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 76 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 76 G C 0.050 174.933 174.900 -0.028 0.000 0.997 76 G CA -0.333 44.760 45.100 -0.012 0.000 0.623 76 G HN 0.617 nan 8.290 nan 0.000 0.514 77 E N -0.098 120.094 120.200 -0.014 0.000 2.283 77 E HA 0.636 4.986 4.350 0.000 0.000 0.267 77 E C -0.112 176.386 176.600 -0.170 0.000 1.045 77 E CA -0.519 55.849 56.400 -0.054 0.000 0.884 77 E CB 2.120 31.820 29.700 -0.000 0.000 1.106 77 E HN 0.254 nan 8.360 nan 0.000 0.408 78 V N 1.573 121.307 119.914 -0.300 0.000 2.487 78 V HA 0.224 4.345 4.120 0.000 0.000 0.298 78 V C 0.283 176.235 176.094 -0.237 0.000 1.028 78 V CA -0.725 61.318 62.300 -0.429 0.000 0.860 78 V CB 1.638 32.841 31.823 -1.033 0.000 0.991 78 V HN 0.746 nan 8.190 nan 0.000 0.427 79 S N 4.818 120.429 115.700 -0.147 0.000 2.652 79 S HA 0.516 4.986 4.470 0.000 0.000 0.270 79 S C 1.068 175.636 174.600 -0.054 0.000 1.243 79 S CA -0.670 57.480 58.200 -0.083 0.000 0.999 79 S CB 1.036 64.223 63.200 -0.022 0.000 0.973 79 S HN 0.508 nan 8.310 nan 0.000 0.544 80 L N 0.798 121.992 121.223 -0.049 0.000 2.012 80 L HA -0.022 4.318 4.340 0.000 0.000 0.210 80 L C -0.682 176.291 176.870 0.172 0.000 1.073 80 L CA 1.320 56.167 54.840 0.012 0.000 0.748 80 L CB -1.852 40.166 42.059 -0.069 0.000 0.891 80 L HN 0.512 nan 8.230 nan 0.000 0.431 81 P HA -0.181 nan 4.420 nan 0.000 0.215 81 P C 1.877 179.240 177.300 0.104 0.000 1.157 81 P CA 1.545 64.710 63.100 0.108 0.000 0.868 81 P CB 0.028 31.769 31.700 0.068 0.000 0.788 82 I N -1.366 119.241 120.570 0.063 0.000 2.163 82 I HA -0.260 3.910 4.170 0.000 0.000 0.243 82 I C 2.399 178.575 176.117 0.098 0.000 1.085 82 I CA 1.469 62.792 61.300 0.040 0.000 1.347 82 I CB -0.705 37.266 38.000 -0.048 0.000 1.044 82 I HN -0.104 nan 8.210 nan 0.000 0.408 83 L N 0.381 121.687 121.223 0.138 0.000 2.017 83 L HA -0.259 4.081 4.340 0.000 0.000 0.208 83 L C 2.658 179.716 176.870 0.315 0.000 1.073 83 L CA 1.563 56.561 54.840 0.264 0.000 0.745 83 L CB -0.596 41.691 42.059 0.381 0.000 0.894 83 L HN 0.231 nan 8.230 nan 0.000 0.432 84 K N 0.409 120.987 120.400 0.296 0.000 2.032 84 K HA -0.280 4.040 4.320 0.000 0.000 0.209 84 K C 1.768 178.427 176.600 0.098 0.000 1.048 84 K CA 2.195 58.545 56.287 0.106 0.000 0.927 84 K CB -0.141 32.422 32.500 0.106 0.000 0.712 84 K HN 0.221 nan 8.250 nan 0.000 0.441 85 D N -0.652 119.827 120.400 0.132 0.000 2.190 85 D HA -0.206 4.434 4.640 0.000 0.000 0.200 85 D C 1.473 177.886 176.300 0.189 0.000 0.992 85 D CA 0.994 55.070 54.000 0.127 0.000 0.854 85 D CB -0.063 40.805 40.800 0.114 0.000 0.936 85 D HN 0.246 nan 8.370 nan 0.000 0.462 86 F N -0.263 119.715 119.950 0.047 0.000 2.780 86 F HA 0.230 4.759 4.527 0.002 0.000 0.299 86 F C 1.644 177.473 175.800 0.050 0.000 1.146 86 F CA 0.992 59.023 58.000 0.051 0.000 1.428 86 F CB 0.442 39.484 39.000 0.071 0.000 1.115 86 F HN 0.108 nan 8.300 nan 0.000 0.583 87 G N 0.874 109.755 108.800 0.135 0.000 2.142 87 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 87 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 87 G C -0.486 174.472 174.900 0.096 0.000 1.015 87 G CA 0.099 45.224 45.100 0.041 0.000 0.716 87 G HN 0.219 nan 8.290 nan 0.000 0.508 88 V N 0.728 120.743 119.914 0.169 0.000 2.398 88 V HA 0.523 4.643 4.120 0.000 0.000 0.286 88 V C 0.520 176.647 176.094 0.055 0.000 1.026 88 V CA -0.663 61.773 62.300 0.226 0.000 0.868 88 V CB 1.736 33.788 31.823 0.381 0.000 0.982 88 V HN 0.269 nan 8.190 nan 0.000 0.443 89 N N 2.197 120.957 118.700 0.100 0.000 2.166 89 N HA 0.115 4.855 4.740 0.000 0.000 0.213 89 N C -0.539 175.110 175.510 0.232 0.000 1.222 89 N CA 0.131 53.099 53.050 -0.137 0.000 0.900 89 N CB 0.888 39.345 38.487 -0.051 0.000 1.055 89 N HN 0.612 nan 8.380 nan 0.000 0.515 90 W N 1.050 122.483 121.300 0.222 0.000 2.706 90 W HA 0.696 5.355 4.660 -0.001 0.000 0.346 90 W C -0.263 176.431 176.519 0.291 0.000 1.071 90 W CA -0.530 56.966 57.345 0.252 0.000 1.206 90 W CB 1.345 30.873 29.460 0.114 0.000 1.413 90 W HN -0.294 nan 8.180 nan 0.000 0.542 91 I N 1.247 122.065 120.570 0.412 0.000 2.785 91 I HA 0.404 4.574 4.170 0.000 0.000 0.293 91 I C -1.720 174.461 176.117 0.107 0.000 1.446 91 I CA -0.846 60.561 61.300 0.178 0.000 1.028 91 I CB 1.566 39.535 38.000 -0.051 0.000 1.349 91 I HN 0.052 nan 8.210 nan 0.000 0.438 92 V N 7.595 127.548 119.914 0.066 0.000 2.370 92 V HA 0.506 4.627 4.120 0.000 0.000 0.279 92 V C -0.187 175.913 176.094 0.009 0.000 1.029 92 V CA -0.259 62.071 62.300 0.050 0.000 0.870 92 V CB 1.213 33.066 31.823 0.051 0.000 0.984 92 V HN 0.446 nan 8.190 nan 0.000 0.451 93 L N 3.351 124.570 121.223 -0.005 0.000 2.370 93 L HA 0.749 5.089 4.340 0.000 0.000 0.266 93 L C 1.018 177.875 176.870 -0.022 0.000 1.002 93 L CA -0.537 54.286 54.840 -0.029 0.000 0.818 93 L CB 1.991 44.006 42.059 -0.073 0.000 1.325 93 L HN 0.792 nan 8.230 nan 0.000 0.418 94 G N 0.308 109.097 108.800 -0.018 0.000 2.221 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 94 G C 0.293 175.165 174.900 -0.045 0.000 1.041 94 G CA 0.128 45.209 45.100 -0.031 0.000 0.807 94 G HN 0.801 nan 8.290 nan 0.000 0.502 95 H N 0.963 119.995 119.070 -0.064 0.000 2.948 95 H HA 0.191 4.747 4.556 0.000 0.000 0.351 95 H C 2.125 177.389 175.328 -0.107 0.000 1.079 95 H CA 1.110 57.109 56.048 -0.081 0.000 1.407 95 H CB 0.844 30.566 29.762 -0.068 0.000 1.373 95 H HN 0.397 nan 8.280 nan 0.000 0.605 96 S N 3.164 118.510 115.700 -0.590 0.000 2.387 96 S HA -0.231 4.239 4.470 0.000 0.000 0.230 96 S C 1.542 176.011 174.600 -0.219 0.000 1.035 96 S CA 1.688 59.695 58.200 -0.321 0.000 1.014 96 S CB -0.213 62.782 63.200 -0.342 0.000 0.836 96 S HN 0.766 nan 8.310 nan 0.000 0.466 97 E N 1.358 121.552 120.200 -0.010 0.000 2.153 97 E HA -0.083 4.267 4.350 0.000 0.000 0.194 97 E C 2.455 178.921 176.600 -0.223 0.000 0.988 97 E CA 1.102 57.313 56.400 -0.314 0.000 0.811 97 E CB -0.147 29.504 29.700 -0.083 0.000 0.746 97 E HN 0.591 nan 8.360 nan 0.000 0.466 98 R N 0.431 120.983 120.500 0.086 0.000 2.119 98 R HA 0.061 4.401 4.340 0.000 0.000 0.222 98 R C 2.270 178.627 176.300 0.095 0.000 1.088 98 R CA 0.610 56.855 56.100 0.243 0.000 0.984 98 R CB -0.109 30.316 30.300 0.207 0.000 0.884 98 R HN 0.077 nan 8.270 nan 0.000 0.447 99 R N 0.767 121.253 120.500 -0.022 0.000 2.073 99 R HA 0.011 4.351 4.340 0.000 0.000 0.229 99 R C 2.385 178.640 176.300 -0.074 0.000 1.120 99 R CA 1.288 57.362 56.100 -0.044 0.000 0.967 99 R CB -0.313 29.943 30.300 -0.073 0.000 0.862 99 R HN 0.162 nan 8.270 nan 0.000 0.436 100 A N 0.572 123.287 122.820 -0.175 0.000 1.845 100 A HA -0.162 4.158 4.320 0.000 0.000 0.215 100 A C 1.617 179.167 177.584 -0.057 0.000 1.195 100 A CA 1.308 53.239 52.037 -0.175 0.000 0.616 100 A CB -0.505 18.253 19.000 -0.403 0.000 0.832 100 A HN 0.286 nan 8.150 nan 0.000 0.443 101 Y N -2.825 117.317 120.300 -0.264 0.000 2.479 101 Y HA 0.165 4.716 4.550 0.000 0.000 0.283 101 Y C 0.928 176.506 175.900 -0.536 0.000 1.109 101 Y CA -0.233 57.548 58.100 -0.532 0.000 1.239 101 Y CB -0.561 37.234 38.460 -1.107 0.000 1.108 101 Y HN 0.405 nan 8.280 nan 0.000 0.548 102 Y N -0.389 120.008 120.300 0.162 0.000 2.720 102 Y HA 0.518 5.068 4.550 0.001 0.000 0.277 102 Y C 1.507 177.438 175.900 0.050 0.000 1.144 102 Y CA -0.699 57.460 58.100 0.098 0.000 1.221 102 Y CB 0.332 38.845 38.460 0.089 0.000 1.163 102 Y HN 0.180 nan 8.280 nan 0.000 0.537 103 G N 0.762 109.637 108.800 0.125 0.000 2.221 103 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 103 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 103 G C -0.183 174.751 174.900 0.055 0.000 1.041 103 G CA -0.128 45.017 45.100 0.075 0.000 0.807 103 G HN 0.510 nan 8.290 nan 0.000 0.502 104 E N 1.648 121.880 120.200 0.052 0.000 1.996 104 E HA 0.345 4.695 4.350 0.000 0.000 0.280 104 E C 1.132 177.730 176.600 -0.003 0.000 1.092 104 E CA 0.260 56.674 56.400 0.023 0.000 0.862 104 E CB 0.439 30.155 29.700 0.027 0.000 1.066 104 E HN 0.515 nan 8.360 nan 0.000 0.396 105 T N 0.475 115.025 114.554 -0.006 0.000 2.828 105 T HA 0.091 4.441 4.350 0.000 0.000 0.290 105 T C 1.175 175.860 174.700 -0.025 0.000 1.019 105 T CA -0.814 61.278 62.100 -0.014 0.000 1.031 105 T CB 0.835 69.697 68.868 -0.009 0.000 1.001 105 T HN 0.170 nan 8.240 nan 0.000 0.531 106 N N 1.424 120.107 118.700 -0.028 0.000 2.137 106 N HA -0.152 4.589 4.740 0.000 0.000 0.190 106 N C 1.890 177.380 175.510 -0.033 0.000 1.017 106 N CA 1.555 54.584 53.050 -0.035 0.000 0.859 106 N CB -0.278 38.188 38.487 -0.035 0.000 1.002 106 N HN 0.791 nan 8.380 nan 0.000 0.428 107 E N 0.848 121.033 120.200 -0.025 0.000 2.046 107 E HA -0.072 4.278 4.350 0.000 0.000 0.190 107 E C 2.214 178.795 176.600 -0.031 0.000 0.982 107 E CA 0.514 56.900 56.400 -0.023 0.000 0.800 107 E CB -0.732 28.960 29.700 -0.014 0.000 0.756 107 E HN 0.385 nan 8.360 nan 0.000 0.449 108 I N 1.471 122.023 120.570 -0.031 0.000 2.163 108 I HA -0.257 3.913 4.170 0.000 0.000 0.243 108 I C 2.595 178.682 176.117 -0.050 0.000 1.085 108 I CA 1.094 62.370 61.300 -0.038 0.000 1.347 108 I CB -0.334 37.648 38.000 -0.029 0.000 1.044 108 I HN -0.072 nan 8.210 nan 0.000 0.408 109 V N 1.102 120.988 119.914 -0.047 0.000 2.287 109 V HA -0.342 3.778 4.120 0.000 0.000 0.248 109 V C 2.748 178.800 176.094 -0.071 0.000 1.053 109 V CA 2.074 64.338 62.300 -0.059 0.000 1.027 109 V CB -1.201 30.588 31.823 -0.057 0.000 0.646 109 V HN 0.523 nan 8.190 nan 0.000 0.447 110 A N 0.145 122.927 122.820 -0.064 0.000 1.873 110 A HA -0.317 4.003 4.320 0.000 0.000 0.218 110 A C 2.027 179.569 177.584 -0.071 0.000 1.193 110 A CA 2.296 54.293 52.037 -0.066 0.000 0.629 110 A CB -0.835 18.138 19.000 -0.044 0.000 0.826 110 A HN 0.573 nan 8.150 nan 0.000 0.447 111 D N -0.245 120.118 120.400 -0.060 0.000 2.106 111 D HA -0.170 4.470 4.640 0.000 0.000 0.191 111 D C 1.939 178.190 176.300 -0.081 0.000 0.997 111 D CA 1.677 55.639 54.000 -0.063 0.000 0.834 111 D CB -0.361 40.405 40.800 -0.058 0.000 0.956 111 D HN 0.527 nan 8.370 nan 0.000 0.448 112 K N 0.462 120.807 120.400 -0.091 0.000 2.032 112 K HA -0.105 4.215 4.320 0.000 0.000 0.209 112 K C 2.302 178.826 176.600 -0.127 0.000 1.048 112 K CA 0.705 56.925 56.287 -0.112 0.000 0.927 112 K CB -0.266 32.169 32.500 -0.108 0.000 0.712 112 K HN -0.001 nan 8.250 nan 0.000 0.441 113 V N 1.490 121.331 119.914 -0.123 0.000 2.255 113 V HA -0.303 3.817 4.120 0.000 0.000 0.247 113 V C 2.421 178.432 176.094 -0.139 0.000 1.051 113 V CA 2.110 64.324 62.300 -0.143 0.000 1.018 113 V CB -0.810 30.920 31.823 -0.155 0.000 0.641 113 V HN 0.399 nan 8.190 nan 0.000 0.445 114 A N 0.033 122.781 122.820 -0.120 0.000 1.903 114 A HA -0.264 4.056 4.320 0.000 0.000 0.219 114 A C 2.425 179.963 177.584 -0.076 0.000 1.191 114 A CA 2.746 54.725 52.037 -0.097 0.000 0.638 114 A CB -1.017 17.941 19.000 -0.071 0.000 0.823 114 A HN 0.645 nan 8.150 nan 0.000 0.451 115 A N -0.527 122.248 122.820 -0.075 0.000 1.902 115 A HA 0.161 4.481 4.320 0.000 0.000 0.217 115 A C 2.513 180.071 177.584 -0.043 0.000 1.181 115 A CA 2.224 54.226 52.037 -0.058 0.000 0.623 115 A CB -0.997 17.963 19.000 -0.066 0.000 0.818 115 A HN 1.137 nan 8.150 nan 0.000 0.443 116 A N -0.662 122.104 122.820 -0.090 0.000 1.898 116 A HA 0.031 4.351 4.320 0.000 0.000 0.216 116 A C 2.215 179.830 177.584 0.053 0.000 1.181 116 A CA 1.675 53.663 52.037 -0.081 0.000 0.620 116 A CB -0.902 17.944 19.000 -0.256 0.000 0.819 116 A HN 0.376 nan 8.150 nan 0.000 0.442 117 V N -0.060 119.835 119.914 -0.033 0.000 2.407 117 V HA -0.249 3.872 4.120 0.000 0.000 0.248 117 V C 3.025 179.116 176.094 -0.005 0.000 1.055 117 V CA 1.882 64.158 62.300 -0.039 0.000 1.049 117 V CB -1.128 30.628 31.823 -0.111 0.000 0.662 117 V HN 0.609 nan 8.190 nan 0.000 0.455 118 A N -1.005 121.814 122.820 -0.002 0.000 1.972 118 A HA -0.162 4.158 4.320 0.000 0.000 0.219 118 A C 2.274 179.884 177.584 0.043 0.000 1.169 118 A CA 1.976 54.020 52.037 0.012 0.000 0.635 118 A CB -0.419 18.584 19.000 0.004 0.000 0.810 118 A HN 0.483 nan 8.150 nan 0.000 0.446 119 S N -1.432 114.329 115.700 0.101 0.000 2.634 119 S HA 0.372 4.842 4.470 0.000 0.000 0.221 119 S C 1.260 175.929 174.600 0.115 0.000 0.952 119 S CA 0.683 58.973 58.200 0.150 0.000 0.930 119 S CB -0.130 63.246 63.200 0.292 0.000 0.780 119 S HN 1.538 nan 8.310 nan 0.000 0.498 120 G N 1.042 109.883 108.800 0.068 0.000 2.143 120 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 120 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 120 G C -0.030 174.823 174.900 -0.078 0.000 0.991 120 G CA -0.182 44.902 45.100 -0.027 0.000 0.689 120 G HN 0.428 nan 8.290 nan 0.000 0.522 121 F N -0.126 119.764 119.950 -0.100 0.000 2.370 121 F HA 0.714 5.243 4.527 0.002 0.000 0.319 121 F C 1.124 176.761 175.800 -0.272 0.000 1.129 121 F CA -0.915 56.997 58.000 -0.148 0.000 1.109 121 F CB 0.673 39.611 39.000 -0.103 0.000 1.262 121 F HN -0.087 nan 8.300 nan 0.000 0.534 122 M N 2.481 121.917 119.600 -0.275 0.000 2.105 122 M HA 0.274 4.754 4.480 0.000 0.000 0.350 122 M C -0.900 175.159 176.300 -0.401 0.000 1.308 122 M CA -0.310 54.589 55.300 -0.667 0.000 1.108 122 M CB 0.687 32.149 32.600 -1.896 0.000 1.622 122 M HN 0.143 nan 8.290 nan 0.000 0.468 123 V N 5.758 125.511 119.914 -0.267 0.000 2.459 123 V HA 0.468 4.588 4.120 0.000 0.000 0.295 123 V C 0.147 176.191 176.094 -0.083 0.000 1.029 123 V CA -0.629 61.593 62.300 -0.130 0.000 0.874 123 V CB 2.156 33.895 31.823 -0.139 0.000 0.985 123 V HN 0.656 nan 8.190 nan 0.000 0.438 124 I N 4.469 125.050 120.570 0.018 0.000 2.310 124 I HA 0.468 4.638 4.170 0.000 0.000 0.287 124 I C 0.622 176.743 176.117 0.006 0.000 1.073 124 I CA -0.151 61.181 61.300 0.054 0.000 1.216 124 I CB 1.059 39.140 38.000 0.136 0.000 1.415 124 I HN 0.693 nan 8.210 nan 0.000 0.480 125 A N 6.081 128.882 122.820 -0.031 0.000 2.309 125 A HA 0.458 4.778 4.320 0.000 0.000 0.290 125 A C -0.205 177.352 177.584 -0.046 0.000 1.206 125 A CA -0.307 51.698 52.037 -0.054 0.000 0.850 125 A CB 0.140 19.086 19.000 -0.091 0.000 1.118 125 A HN 0.738 nan 8.150 nan 0.000 0.523 126 C N 3.196 122.459 119.300 -0.062 0.000 2.365 126 C HA 0.758 5.218 4.460 0.000 0.000 0.351 126 C C 0.331 175.260 174.990 -0.102 0.000 1.240 126 C CA -0.356 58.602 59.018 -0.099 0.000 2.062 126 C CB -0.537 27.101 27.740 -0.171 0.000 2.387 126 C HN 0.780 nan 8.230 nan 0.000 0.537 127 I N 0.526 121.042 120.570 -0.090 0.000 2.913 127 I HA 0.974 5.144 4.170 0.000 0.000 0.302 127 I C -0.374 175.717 176.117 -0.045 0.000 1.246 127 I CA -0.301 60.967 61.300 -0.053 0.000 1.010 127 I CB 2.229 40.223 38.000 -0.010 0.000 1.259 127 I HN 0.810 nan 8.210 nan 0.000 0.434 128 G N 3.299 112.078 108.800 -0.035 0.000 2.377 128 G HA2 0.379 4.339 3.960 0.000 0.000 0.297 128 G HA3 0.379 4.339 3.960 0.000 0.000 0.297 128 G C -2.065 172.835 174.900 -0.000 0.000 1.547 128 G CA -0.614 44.459 45.100 -0.046 0.000 0.833 128 G HN 0.967 nan 8.290 nan 0.000 0.583 129 E N -0.017 120.234 120.200 0.085 0.000 2.214 129 E HA 0.619 4.969 4.350 0.000 0.000 0.274 129 E C 0.431 177.127 176.600 0.159 0.000 0.977 129 E CA -0.231 56.250 56.400 0.134 0.000 0.827 129 E CB 1.501 31.335 29.700 0.223 0.000 1.130 129 E HN 0.739 nan 8.360 nan 0.000 0.394 130 T N 0.028 114.671 114.554 0.149 0.000 2.754 130 T HA 0.154 4.504 4.350 0.000 0.000 0.286 130 T C 1.519 176.402 174.700 0.305 0.000 0.997 130 T CA -0.726 61.483 62.100 0.183 0.000 0.982 130 T CB 0.609 69.534 68.868 0.096 0.000 1.027 130 T HN 0.556 nan 8.240 nan 0.000 0.529 131 L N 0.321 121.711 121.223 0.278 0.000 2.012 131 L HA -0.153 4.187 4.340 0.000 0.000 0.210 131 L C 3.141 180.038 176.870 0.044 0.000 1.073 131 L CA 1.901 56.825 54.840 0.141 0.000 0.748 131 L CB -0.608 41.508 42.059 0.094 0.000 0.891 131 L HN 0.886 nan 8.230 nan 0.000 0.431 132 Q N 0.484 120.320 119.800 0.060 0.000 2.045 132 Q HA -0.299 4.041 4.340 0.000 0.000 0.206 132 Q C 1.854 177.873 176.000 0.033 0.000 0.991 132 Q CA 2.441 58.264 55.803 0.034 0.000 0.851 132 Q CB -0.180 28.581 28.738 0.038 0.000 0.911 132 Q HN 0.617 nan 8.270 nan 0.000 0.418 133 E N -0.063 120.173 120.200 0.060 0.000 2.077 133 E HA -0.216 4.134 4.350 0.000 0.000 0.193 133 E C 2.204 178.841 176.600 0.062 0.000 0.989 133 E CA 1.274 57.712 56.400 0.063 0.000 0.800 133 E CB -0.225 29.525 29.700 0.083 0.000 0.746 133 E HN 0.286 nan 8.360 nan 0.000 0.452 134 R N 1.356 121.902 120.500 0.076 0.000 2.081 134 R HA -0.180 4.160 4.340 0.000 0.000 0.235 134 R C 1.875 178.150 176.300 -0.041 0.000 1.131 134 R CA 1.651 57.770 56.100 0.032 0.000 0.960 134 R CB 0.028 30.309 30.300 -0.033 0.000 0.856 134 R HN 0.156 nan 8.270 nan 0.000 0.436 135 E N -0.176 119.988 120.200 -0.060 0.000 2.106 135 E HA -0.101 4.249 4.350 0.000 0.000 0.192 135 E C 1.763 178.345 176.600 -0.030 0.000 0.984 135 E CA 1.491 57.854 56.400 -0.062 0.000 0.806 135 E CB 0.142 29.805 29.700 -0.062 0.000 0.750 135 E HN 0.396 nan 8.360 nan 0.000 0.458 136 S N -0.438 115.257 115.700 -0.010 0.000 2.515 136 S HA 0.028 4.498 4.470 0.000 0.000 0.231 136 S C 1.549 176.151 174.600 0.004 0.000 0.987 136 S CA 0.567 58.767 58.200 -0.000 0.000 0.936 136 S CB 0.233 63.439 63.200 0.009 0.000 0.766 136 S HN 0.484 nan 8.310 nan 0.000 0.528 137 G N 1.853 110.656 108.800 0.006 0.000 2.147 137 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 137 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 137 G C 0.619 175.534 174.900 0.024 0.000 1.005 137 G CA 0.173 45.281 45.100 0.012 0.000 0.713 137 G HN 0.512 nan 8.290 nan 0.000 0.515 138 R N -0.288 120.232 120.500 0.032 0.000 2.317 138 R HA 0.135 4.475 4.340 0.000 0.000 0.208 138 R C 2.311 178.643 176.300 0.052 0.000 0.914 138 R CA 0.697 56.819 56.100 0.037 0.000 1.060 138 R CB -0.151 30.169 30.300 0.034 0.000 1.015 138 R HN 0.364 nan 8.270 nan 0.000 0.498 139 T N 1.736 116.334 114.554 0.074 0.000 2.624 139 T HA -0.279 4.071 4.350 0.000 0.000 0.268 139 T C 2.053 176.792 174.700 0.066 0.000 1.041 139 T CA 2.039 64.202 62.100 0.105 0.000 1.159 139 T CB -0.218 68.737 68.868 0.146 0.000 0.863 139 T HN 0.414 nan 8.240 nan 0.000 0.434 140 A N 0.595 123.441 122.820 0.042 0.000 1.940 140 A HA -0.079 4.242 4.320 0.000 0.000 0.219 140 A C 2.596 180.184 177.584 0.006 0.000 1.176 140 A CA 1.636 53.684 52.037 0.019 0.000 0.631 140 A CB -0.925 18.089 19.000 0.024 0.000 0.814 140 A HN 0.399 nan 8.150 nan 0.000 0.446 141 V N -0.827 119.096 119.914 0.014 0.000 2.379 141 V HA -0.173 3.947 4.120 0.000 0.000 0.245 141 V C 2.534 178.621 176.094 -0.012 0.000 1.044 141 V CA 1.713 64.015 62.300 0.004 0.000 1.036 141 V CB -0.612 31.218 31.823 0.013 0.000 0.664 141 V HN 0.361 nan 8.190 nan 0.000 0.453 142 V N 0.760 120.678 119.914 0.007 0.000 2.295 142 V HA -0.210 3.910 4.120 0.000 0.000 0.246 142 V C 2.638 178.719 176.094 -0.020 0.000 1.049 142 V CA 2.240 64.543 62.300 0.005 0.000 1.024 142 V CB -0.428 31.417 31.823 0.037 0.000 0.648 142 V HN 0.552 nan 8.190 nan 0.000 0.447 143 V N -0.953 118.956 119.914 -0.009 0.000 2.295 143 V HA -0.224 3.896 4.120 0.000 0.000 0.246 143 V C 2.171 178.174 176.094 -0.151 0.000 1.049 143 V CA 2.150 64.426 62.300 -0.040 0.000 1.024 143 V CB -0.846 30.971 31.823 -0.011 0.000 0.648 143 V HN 0.463 nan 8.190 nan 0.000 0.447 144 L N 0.369 121.479 121.223 -0.188 0.000 2.093 144 L HA -0.083 4.257 4.340 0.000 0.000 0.208 144 L C 2.844 179.480 176.870 -0.389 0.000 1.085 144 L CA 1.896 56.504 54.840 -0.387 0.000 0.755 144 L CB -1.301 40.573 42.059 -0.309 0.000 0.904 144 L HN 0.342 nan 8.230 nan 0.000 0.435 145 T N -0.529 113.910 114.554 -0.192 0.000 2.684 145 T HA -0.253 4.097 4.350 0.000 0.000 0.267 145 T C 1.927 176.529 174.700 -0.163 0.000 1.036 145 T CA 1.523 63.541 62.100 -0.138 0.000 1.148 145 T CB -0.217 68.613 68.868 -0.064 0.000 0.863 145 T HN 0.384 nan 8.240 nan 0.000 0.436 146 Q N 0.005 119.716 119.800 -0.147 0.000 2.030 146 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 146 Q C 2.415 178.311 176.000 -0.174 0.000 0.986 146 Q CA 1.179 56.906 55.803 -0.126 0.000 0.843 146 Q CB -0.281 28.404 28.738 -0.088 0.000 0.904 146 Q HN 0.360 nan 8.270 nan 0.000 0.420 147 I N 0.626 121.031 120.570 -0.274 0.000 2.226 147 I HA -0.251 3.919 4.170 0.000 0.000 0.245 147 I C 2.177 178.053 176.117 -0.402 0.000 1.100 147 I CA 1.298 62.408 61.300 -0.316 0.000 1.374 147 I CB -0.842 36.910 38.000 -0.413 0.000 1.057 147 I HN 0.176 nan 8.210 nan 0.000 0.413 148 A N 0.723 123.183 122.820 -0.600 0.000 1.908 148 A HA -0.208 4.112 4.320 0.000 0.000 0.218 148 A C 2.527 180.088 177.584 -0.037 0.000 1.181 148 A CA 2.010 53.866 52.037 -0.302 0.000 0.627 148 A CB -0.851 18.046 19.000 -0.173 0.000 0.818 148 A HN 0.498 nan 8.150 nan 0.000 0.445 149 A N -0.291 122.489 122.820 -0.066 0.000 1.940 149 A HA -0.099 4.221 4.320 0.000 0.000 0.219 149 A C 2.127 179.707 177.584 -0.006 0.000 1.176 149 A CA 1.586 53.610 52.037 -0.021 0.000 0.631 149 A CB -0.564 18.414 19.000 -0.038 0.000 0.814 149 A HN 0.516 nan 8.150 nan 0.000 0.446 150 I N -0.428 120.127 120.570 -0.025 0.000 2.163 150 I HA -0.250 3.921 4.170 0.000 0.000 0.240 150 I C 2.982 179.112 176.117 0.021 0.000 1.081 150 I CA 1.039 62.316 61.300 -0.039 0.000 1.353 150 I CB -0.329 37.622 38.000 -0.082 0.000 1.054 150 I HN 0.340 nan 8.210 nan 0.000 0.407 151 A N 0.623 123.546 122.820 0.171 0.000 1.940 151 A HA -0.266 4.055 4.320 0.000 0.000 0.219 151 A C 2.264 180.003 177.584 0.258 0.000 1.176 151 A CA 1.752 54.026 52.037 0.395 0.000 0.631 151 A CB -0.556 18.863 19.000 0.698 0.000 0.814 151 A HN 0.341 nan 8.150 nan 0.000 0.446 152 K N -0.684 119.819 120.400 0.171 0.000 2.113 152 K HA -0.197 4.123 4.320 0.000 0.000 0.208 152 K C 1.785 178.433 176.600 0.081 0.000 1.047 152 K CA 1.935 58.294 56.287 0.122 0.000 0.928 152 K CB -0.127 32.422 32.500 0.082 0.000 0.716 152 K HN 0.296 nan 8.250 nan 0.000 0.446 153 K N 0.071 120.497 120.400 0.044 0.000 2.400 153 K HA 0.156 4.476 4.320 0.000 0.000 0.194 153 K C 0.315 176.912 176.600 -0.004 0.000 1.033 153 K CA 0.151 56.443 56.287 0.008 0.000 1.021 153 K CB 0.322 32.808 32.500 -0.022 0.000 0.808 153 K HN -0.002 nan 8.250 nan 0.000 0.505 154 L N 1.437 122.664 121.223 0.006 0.000 2.399 154 L HA 0.322 4.662 4.340 0.000 0.000 0.265 154 L C 0.137 177.062 176.870 0.093 0.000 1.089 154 L CA -0.817 54.010 54.840 -0.022 0.000 0.802 154 L CB 1.202 43.137 42.059 -0.207 0.000 1.180 154 L HN 0.032 nan 8.230 nan 0.000 0.454 155 K N 0.934 121.382 120.400 0.080 0.000 2.221 155 K HA 0.355 4.676 4.320 0.000 0.000 0.243 155 K C 0.339 177.077 176.600 0.230 0.000 0.968 155 K CA -0.868 55.497 56.287 0.130 0.000 0.846 155 K CB 2.121 34.665 32.500 0.073 0.000 1.141 155 K HN 0.413 nan 8.250 nan 0.000 0.434 156 K N 0.808 121.342 120.400 0.222 0.000 2.059 156 K HA -0.253 4.067 4.320 0.000 0.000 0.212 156 K C 1.922 178.676 176.600 0.257 0.000 1.050 156 K CA 2.201 58.643 56.287 0.259 0.000 0.927 156 K CB -0.504 32.058 32.500 0.103 0.000 0.714 156 K HN 0.747 nan 8.250 nan 0.000 0.447 157 A N 1.654 124.561 122.820 0.145 0.000 1.940 157 A HA -0.223 4.097 4.320 0.000 0.000 0.219 157 A C 1.609 179.253 177.584 0.101 0.000 1.176 157 A CA 2.120 54.219 52.037 0.103 0.000 0.631 157 A CB -0.580 18.455 19.000 0.058 0.000 0.814 157 A HN 0.371 nan 8.150 nan 0.000 0.446 158 D N -1.076 119.369 120.400 0.074 0.000 2.190 158 D HA -0.202 4.438 4.640 0.000 0.000 0.200 158 D C 1.436 177.706 176.300 -0.050 0.000 0.992 158 D CA 1.075 55.057 54.000 -0.031 0.000 0.854 158 D CB -0.445 40.287 40.800 -0.115 0.000 0.936 158 D HN 0.774 nan 8.370 nan 0.000 0.462 159 W N 1.409 122.706 121.300 -0.005 0.000 2.468 159 W HA -0.023 4.637 4.660 0.000 0.000 0.262 159 W C 2.407 178.917 176.519 -0.015 0.000 1.241 159 W CA 0.873 58.216 57.345 -0.003 0.000 1.232 159 W CB -0.231 29.236 29.460 0.011 0.000 1.124 159 W HN -0.050 nan 8.180 nan 0.000 0.597 160 A N 0.008 122.917 122.820 0.148 0.000 2.067 160 A HA -0.134 4.186 4.320 0.000 0.000 0.219 160 A C 1.949 179.536 177.584 0.005 0.000 1.158 160 A CA 1.144 53.230 52.037 0.081 0.000 0.661 160 A CB -0.270 18.762 19.000 0.054 0.000 0.801 160 A HN 0.082 nan 8.150 nan 0.000 0.452 161 K N -0.341 120.027 120.400 -0.053 0.000 2.379 161 K HA 0.186 4.506 4.320 0.000 0.000 0.194 161 K C 0.087 176.576 176.600 -0.186 0.000 1.031 161 K CA 0.151 56.351 56.287 -0.145 0.000 1.037 161 K CB 0.139 32.549 32.500 -0.149 0.000 0.824 161 K HN 0.331 nan 8.250 nan 0.000 0.516 162 V N 1.976 121.804 119.914 -0.144 0.000 2.686 162 V HA 0.224 4.344 4.120 0.000 0.000 0.295 162 V C 0.221 176.293 176.094 -0.037 0.000 1.057 162 V CA -0.728 61.477 62.300 -0.158 0.000 1.012 162 V CB 1.860 33.488 31.823 -0.325 0.000 1.006 162 V HN -0.205 nan 8.190 nan 0.000 0.477 163 V N 4.802 124.697 119.914 -0.032 0.000 2.656 163 V HA 0.505 4.625 4.120 0.000 0.000 0.307 163 V C -0.574 175.543 176.094 0.038 0.000 1.051 163 V CA -0.584 61.742 62.300 0.045 0.000 0.893 163 V CB 2.047 33.924 31.823 0.091 0.000 0.999 163 V HN 0.574 nan 8.190 nan 0.000 0.426 164 I N 3.521 124.127 120.570 0.060 0.000 2.354 164 I HA 0.675 4.845 4.170 0.000 0.000 0.292 164 I C 0.388 176.512 176.117 0.012 0.000 0.989 164 I CA -0.429 60.892 61.300 0.035 0.000 1.188 164 I CB 1.564 39.599 38.000 0.060 0.000 1.342 164 I HN 0.749 nan 8.210 nan 0.000 0.457 165 A N 7.000 129.821 122.820 0.002 0.000 2.287 165 A HA 0.478 4.799 4.320 0.000 0.000 0.317 165 A C -1.260 176.318 177.584 -0.011 0.000 1.220 165 A CA -0.466 51.568 52.037 -0.006 0.000 0.835 165 A CB 0.540 19.537 19.000 -0.006 0.000 1.180 165 A HN 0.553 nan 8.150 nan 0.000 0.500 166 Y N 2.832 123.050 120.300 -0.136 0.000 2.434 166 Y HA 0.492 5.042 4.550 0.000 0.000 0.341 166 Y C -0.129 175.716 175.900 -0.091 0.000 0.965 166 Y CA -1.084 56.951 58.100 -0.109 0.000 1.205 166 Y CB 0.933 39.323 38.460 -0.118 0.000 1.121 166 Y HN 0.728 nan 8.280 nan 0.000 0.507 167 E N 7.429 127.170 120.200 -0.764 0.000 2.675 167 E HA 0.371 4.722 4.350 0.000 0.000 0.236 167 E C -3.105 172.970 176.600 -0.874 0.000 1.059 167 E CA -2.513 53.407 56.400 -0.800 0.000 0.775 167 E CB 0.932 30.323 29.700 -0.516 0.000 1.356 167 E HN 0.301 nan 8.360 nan 0.000 0.403 168 P HA -0.113 nan 4.420 nan 0.000 0.258 168 P C 1.131 177.885 177.300 -0.910 0.000 1.187 168 P CA -0.057 62.416 63.100 -1.045 0.000 0.767 168 P CB 1.226 31.953 31.700 -1.621 0.000 0.770 169 V N 4.397 124.008 119.914 -0.506 0.000 2.370 169 V HA -0.220 3.900 4.120 0.000 0.000 0.252 169 V C 2.148 178.136 176.094 -0.176 0.000 1.068 169 V CA 2.057 64.191 62.300 -0.277 0.000 1.061 169 V CB -1.378 30.380 31.823 -0.109 0.000 0.656 169 V HN 0.690 nan 8.190 nan 0.000 0.455 170 W N 0.293 121.578 121.300 -0.026 0.000 2.611 170 W HA 0.172 4.832 4.660 0.001 0.000 0.251 170 W C 1.887 178.416 176.519 0.016 0.000 1.265 170 W CA 0.808 58.156 57.345 0.004 0.000 1.295 170 W CB -0.806 28.668 29.460 0.022 0.000 1.129 170 W HN 0.332 nan 8.180 nan 0.000 0.630 171 A N 0.908 123.519 122.820 -0.348 0.000 2.267 171 A HA 0.233 4.553 4.320 0.000 0.000 0.213 171 A C 0.905 178.410 177.584 -0.131 0.000 1.192 171 A CA -0.282 51.642 52.037 -0.188 0.000 0.851 171 A CB -0.578 18.193 19.000 -0.383 0.000 0.881 171 A HN 0.159 nan 8.150 nan 0.000 0.494 172 I N 1.470 121.942 120.570 -0.164 0.000 2.574 172 I HA 0.199 4.369 4.170 0.000 0.000 0.291 172 I C 1.407 177.518 176.117 -0.011 0.000 1.131 172 I CA 0.899 62.140 61.300 -0.098 0.000 1.352 172 I CB -0.351 37.584 38.000 -0.108 0.000 1.431 172 I HN 0.400 nan 8.210 nan 0.000 0.543 173 G N 4.352 113.154 108.800 0.003 0.000 2.323 173 G HA2 -0.312 3.648 3.960 0.000 0.000 0.292 173 G HA3 -0.312 3.648 3.960 0.000 0.000 0.292 173 G C 0.669 175.597 174.900 0.046 0.000 1.040 173 G CA 0.723 45.842 45.100 0.030 0.000 0.942 173 G HN 0.778 nan 8.290 nan 0.000 0.506 174 T N -4.831 109.757 114.554 0.057 0.000 2.955 174 T HA 0.474 4.825 4.350 0.000 0.000 0.251 174 T C 2.242 176.991 174.700 0.082 0.000 1.002 174 T CA 1.513 63.660 62.100 0.078 0.000 0.970 174 T CB 0.671 69.605 68.868 0.111 0.000 1.091 174 T HN 2.067 nan 8.240 nan 0.000 0.495 175 G N 1.559 110.409 108.800 0.083 0.000 2.175 175 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 175 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 175 G C 0.243 175.215 174.900 0.120 0.000 0.982 175 G CA 0.072 45.224 45.100 0.087 0.000 0.641 175 G HN 0.551 nan 8.290 nan 0.000 0.527 176 K N 1.915 122.410 120.400 0.159 0.000 2.333 176 K HA 0.439 4.759 4.320 0.000 0.000 0.241 176 K C 0.948 177.729 176.600 0.303 0.000 1.193 176 K CA -0.095 56.337 56.287 0.242 0.000 1.142 176 K CB -0.011 32.673 32.500 0.307 0.000 1.731 176 K HN 0.320 nan 8.250 nan 0.000 0.344 177 V N 1.895 121.951 119.914 0.236 0.000 2.655 177 V HA 0.057 4.177 4.120 0.000 0.000 0.300 177 V C 1.036 177.326 176.094 0.328 0.000 1.044 177 V CA -0.906 61.553 62.300 0.265 0.000 1.095 177 V CB 0.329 32.276 31.823 0.207 0.000 0.952 177 V HN 0.577 nan 8.190 nan 0.000 0.485 178 A N 4.156 127.180 122.820 0.339 0.000 2.561 178 A HA 0.397 4.717 4.320 0.000 0.000 0.234 178 A C 0.999 178.652 177.584 0.115 0.000 1.055 178 A CA 0.522 52.756 52.037 0.328 0.000 0.756 178 A CB -0.233 18.841 19.000 0.124 0.000 0.986 178 A HN 1.292 nan 8.150 nan 0.000 0.505 179 T N 0.533 115.160 114.554 0.122 0.000 2.860 179 T HA 0.352 4.702 4.350 0.000 0.000 0.299 179 T C -1.679 173.001 174.700 -0.033 0.000 1.045 179 T CA -0.957 61.167 62.100 0.040 0.000 1.071 179 T CB 0.492 69.387 68.868 0.044 0.000 0.985 179 T HN 0.400 nan 8.240 nan 0.000 0.537 180 P HA -0.145 nan 4.420 nan 0.000 0.218 180 P C 1.545 178.791 177.300 -0.090 0.000 1.146 180 P CA 1.055 64.097 63.100 -0.095 0.000 0.813 180 P CB 0.005 31.669 31.700 -0.061 0.000 0.778 181 Q N -0.223 119.551 119.800 -0.044 0.000 2.137 181 Q HA -0.106 4.235 4.340 0.000 0.000 0.198 181 Q C 2.176 178.168 176.000 -0.013 0.000 0.960 181 Q CA 1.300 57.084 55.803 -0.031 0.000 0.847 181 Q CB -1.131 27.599 28.738 -0.012 0.000 0.915 181 Q HN 0.354 nan 8.270 nan 0.000 0.448 182 Q N 0.738 120.554 119.800 0.027 0.000 2.124 182 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 182 Q C 2.087 178.134 176.000 0.080 0.000 0.977 182 Q CA 1.729 57.593 55.803 0.101 0.000 0.850 182 Q CB -0.192 28.674 28.738 0.214 0.000 0.901 182 Q HN 0.477 nan 8.270 nan 0.000 0.429 183 A N 0.428 123.227 122.820 -0.036 0.000 1.858 183 A HA -0.279 4.041 4.320 0.000 0.000 0.216 183 A C 2.006 179.446 177.584 -0.240 0.000 1.190 183 A CA 1.742 53.688 52.037 -0.153 0.000 0.617 183 A CB -0.771 17.950 19.000 -0.465 0.000 0.827 183 A HN 0.363 nan 8.150 nan 0.000 0.443 184 Q N 0.763 120.425 119.800 -0.230 0.000 2.181 184 Q HA -0.227 4.113 4.340 0.000 0.000 0.205 184 Q C 1.853 177.802 176.000 -0.085 0.000 0.980 184 Q CA 2.411 58.104 55.803 -0.184 0.000 0.862 184 Q CB -0.468 28.182 28.738 -0.146 0.000 0.905 184 Q HN 0.850 nan 8.270 nan 0.000 0.429 185 E N -0.868 119.301 120.200 -0.053 0.000 2.106 185 E HA -0.145 4.205 4.350 0.000 0.000 0.192 185 E C 1.870 178.446 176.600 -0.039 0.000 0.984 185 E CA 1.015 57.398 56.400 -0.027 0.000 0.806 185 E CB -0.416 29.279 29.700 -0.007 0.000 0.750 185 E HN 0.360 nan 8.360 nan 0.000 0.458 186 A N 1.938 124.713 122.820 -0.075 0.000 1.855 186 A HA -0.187 4.133 4.320 0.000 0.000 0.215 186 A C 2.030 179.520 177.584 -0.156 0.000 1.191 186 A CA 1.623 53.517 52.037 -0.237 0.000 0.613 186 A CB -1.193 17.414 19.000 -0.654 0.000 0.829 186 A HN 0.439 nan 8.150 nan 0.000 0.442 187 H N -0.659 118.264 119.070 -0.245 0.000 2.352 187 H HA -0.123 4.433 4.556 0.000 0.000 0.299 187 H C 2.526 177.804 175.328 -0.083 0.000 1.097 187 H CA 0.943 56.911 56.048 -0.133 0.000 1.311 187 H CB -0.043 29.680 29.762 -0.066 0.000 1.377 187 H HN 0.571 nan 8.280 nan 0.000 0.504 188 A N 1.284 124.135 122.820 0.052 0.000 1.930 188 A HA -0.135 4.185 4.320 0.000 0.000 0.217 188 A C 2.401 179.994 177.584 0.014 0.000 1.175 188 A CA 1.176 53.224 52.037 0.018 0.000 0.627 188 A CB -0.629 18.369 19.000 -0.004 0.000 0.815 188 A HN 0.319 nan 8.150 nan 0.000 0.443 189 L N -0.132 121.091 121.223 0.001 0.000 2.083 189 L HA -0.116 4.224 4.340 0.000 0.000 0.209 189 L C 2.156 179.051 176.870 0.042 0.000 1.083 189 L CA 1.783 56.631 54.840 0.013 0.000 0.752 189 L CB -0.359 41.691 42.059 -0.015 0.000 0.899 189 L HN 0.416 nan 8.230 nan 0.000 0.433 190 I N -0.748 119.823 120.570 0.002 0.000 2.252 190 I HA -0.275 3.896 4.170 0.000 0.000 0.245 190 I C 2.752 178.929 176.117 0.100 0.000 1.102 190 I CA 1.381 62.699 61.300 0.030 0.000 1.385 190 I CB -0.308 37.663 38.000 -0.048 0.000 1.064 190 I HN 0.258 nan 8.210 nan 0.000 0.414 191 R N 0.709 121.240 120.500 0.053 0.000 2.081 191 R HA -0.184 4.156 4.340 0.000 0.000 0.235 191 R C 2.590 178.904 176.300 0.024 0.000 1.131 191 R CA 1.828 57.949 56.100 0.034 0.000 0.960 191 R CB -0.195 30.115 30.300 0.016 0.000 0.856 191 R HN 0.432 nan 8.270 nan 0.000 0.436 192 S N -0.867 114.854 115.700 0.036 0.000 2.423 192 S HA -0.187 4.283 4.470 0.000 0.000 0.231 192 S C 1.755 176.369 174.600 0.023 0.000 1.014 192 S CA 0.868 59.075 58.200 0.012 0.000 0.965 192 S CB -0.477 62.733 63.200 0.016 0.000 0.785 192 S HN 0.618 nan 8.310 nan 0.000 0.495 193 W N 1.889 123.148 121.300 -0.067 0.000 2.379 193 W HA -0.028 4.632 4.660 -0.000 0.000 0.307 193 W C 2.090 178.541 176.519 -0.114 0.000 1.200 193 W CA 1.420 58.723 57.345 -0.070 0.000 1.297 193 W CB -0.473 28.959 29.460 -0.046 0.000 1.140 193 W HN 0.117 nan 8.180 nan 0.000 0.507 194 V N 1.340 121.306 119.914 0.085 0.000 2.252 194 V HA -0.417 3.703 4.120 0.000 0.000 0.249 194 V C 2.543 178.450 176.094 -0.313 0.000 1.056 194 V CA 2.672 64.882 62.300 -0.150 0.000 1.022 194 V CB -1.591 30.128 31.823 -0.174 0.000 0.641 194 V HN 0.380 nan 8.190 nan 0.000 0.445 195 S N 0.149 115.722 115.700 -0.211 0.000 2.359 195 S HA -0.272 4.198 4.470 0.000 0.000 0.222 195 S C 2.071 176.525 174.600 -0.243 0.000 1.038 195 S CA 1.849 59.930 58.200 -0.200 0.000 1.051 195 S CB -0.948 62.173 63.200 -0.131 0.000 0.944 195 S HN 0.515 nan 8.310 nan 0.000 0.433 196 S N 2.060 117.601 115.700 -0.264 0.000 2.372 196 S HA -0.125 4.346 4.470 0.000 0.000 0.227 196 S C 1.968 176.336 174.600 -0.387 0.000 1.044 196 S CA 1.947 59.968 58.200 -0.299 0.000 1.050 196 S CB -0.331 62.676 63.200 -0.321 0.000 0.901 196 S HN 0.482 nan 8.310 nan 0.000 0.447 197 K N -0.276 119.772 120.400 -0.586 0.000 2.242 197 K HA 0.281 4.601 4.320 0.000 0.000 0.200 197 K C 1.588 177.937 176.600 -0.417 0.000 1.050 197 K CA 0.468 56.386 56.287 -0.615 0.000 0.981 197 K CB 0.146 31.943 32.500 -1.172 0.000 0.795 197 K HN 0.240 nan 8.250 nan 0.000 0.477 198 I N -1.695 118.619 120.570 -0.427 0.000 3.136 198 I HA 0.314 4.484 4.170 0.000 0.000 0.262 198 I C 0.818 176.773 176.117 -0.270 0.000 1.132 198 I CA 0.590 61.672 61.300 -0.363 0.000 1.450 198 I CB -0.274 37.369 38.000 -0.596 0.000 1.315 198 I HN 0.078 nan 8.210 nan 0.000 0.460 199 G N -0.158 108.480 108.800 -0.270 0.000 2.368 199 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 199 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 199 G C 0.195 174.994 174.900 -0.168 0.000 1.640 199 G CA -0.110 44.878 45.100 -0.186 0.000 0.941 199 G HN 0.194 nan 8.290 nan 0.000 0.695 200 A N 0.514 123.260 122.820 -0.123 0.000 1.969 200 A HA 0.058 4.378 4.320 0.000 0.000 0.218 200 A C 2.089 179.626 177.584 -0.077 0.000 1.169 200 A CA 2.513 54.492 52.037 -0.096 0.000 0.635 200 A CB -0.433 18.522 19.000 -0.075 0.000 0.810 200 A HN 0.912 nan 8.150 nan 0.000 0.445 201 D N 0.265 120.622 120.400 -0.071 0.000 2.097 201 D HA -0.121 4.519 4.640 0.000 0.000 0.197 201 D C 1.826 178.099 176.300 -0.046 0.000 0.984 201 D CA 1.529 55.501 54.000 -0.048 0.000 0.826 201 D CB -1.182 39.594 40.800 -0.039 0.000 0.973 201 D HN 0.228 nan 8.370 nan 0.000 0.460 202 V N 1.738 121.605 119.914 -0.077 0.000 2.255 202 V HA -0.242 3.879 4.120 0.000 0.000 0.247 202 V C 2.901 178.945 176.094 -0.083 0.000 1.051 202 V CA 2.203 64.449 62.300 -0.090 0.000 1.018 202 V CB -1.128 30.571 31.823 -0.205 0.000 0.641 202 V HN 0.385 nan 8.190 nan 0.000 0.445 203 A N 0.469 123.217 122.820 -0.120 0.000 1.940 203 A HA -0.138 4.182 4.320 0.000 0.000 0.219 203 A C 2.331 179.893 177.584 -0.035 0.000 1.176 203 A CA 2.039 54.023 52.037 -0.087 0.000 0.631 203 A CB -1.164 17.775 19.000 -0.101 0.000 0.814 203 A HN 0.585 nan 8.150 nan 0.000 0.446 204 G N -1.449 107.332 108.800 -0.032 0.000 2.650 204 G HA2 -0.001 3.960 3.960 0.000 0.000 0.214 204 G HA3 -0.001 3.960 3.960 0.000 0.000 0.214 204 G C 1.301 176.205 174.900 0.006 0.000 1.136 204 G CA 0.733 45.825 45.100 -0.014 0.000 0.789 204 G HN 0.448 nan 8.290 nan 0.000 0.536 205 E N -0.586 119.621 120.200 0.013 0.000 2.307 205 E HA 0.108 4.458 4.350 0.000 0.000 0.195 205 E C 0.757 177.395 176.600 0.063 0.000 0.975 205 E CA -0.472 55.951 56.400 0.038 0.000 0.878 205 E CB -0.023 29.702 29.700 0.041 0.000 0.845 205 E HN 0.313 nan 8.360 nan 0.000 0.488 206 L N 2.325 123.590 121.223 0.069 0.000 2.540 206 L HA 0.018 4.358 4.340 0.000 0.000 0.276 206 L C -0.133 176.794 176.870 0.095 0.000 1.212 206 L CA 0.372 55.278 54.840 0.111 0.000 0.893 206 L CB 0.266 42.397 42.059 0.120 0.000 1.138 206 L HN -0.247 nan 8.230 nan 0.000 0.491 207 R N 5.229 125.793 120.500 0.107 0.000 2.254 207 R HA 0.554 4.895 4.340 0.000 0.000 0.318 207 R C -0.827 175.523 176.300 0.084 0.000 1.031 207 R CA -0.013 56.145 56.100 0.097 0.000 0.905 207 R CB 0.589 30.957 30.300 0.114 0.000 1.050 207 R HN 0.644 nan 8.270 nan 0.000 0.456 208 I N 5.610 126.218 120.570 0.064 0.000 2.355 208 I HA 0.298 4.468 4.170 0.000 0.000 0.288 208 I C -0.478 175.665 176.117 0.044 0.000 0.999 208 I CA -0.588 60.707 61.300 -0.009 0.000 1.163 208 I CB 0.977 38.904 38.000 -0.122 0.000 1.316 208 I HN 0.288 nan 8.210 nan 0.000 0.454 209 L N 5.658 126.906 121.223 0.041 0.000 2.344 209 L HA 0.473 4.813 4.340 0.000 0.000 0.272 209 L C -0.693 176.355 176.870 0.297 0.000 1.035 209 L CA -0.963 53.965 54.840 0.147 0.000 0.807 209 L CB 1.174 43.299 42.059 0.111 0.000 1.237 209 L HN 0.434 nan 8.230 nan 0.000 0.442 210 Y N 0.539 121.001 120.300 0.269 0.000 2.334 210 Y HA 0.689 5.239 4.550 0.000 0.000 0.328 210 Y C 0.072 176.137 175.900 0.274 0.000 1.130 210 Y CA -0.738 57.575 58.100 0.356 0.000 1.163 210 Y CB 1.861 40.513 38.460 0.321 0.000 1.207 210 Y HN 0.522 nan 8.280 nan 0.000 0.471 211 G N 2.005 110.249 108.800 -0.926 0.000 2.732 211 G HA2 0.540 4.501 3.960 0.000 0.000 0.295 211 G HA3 0.540 4.501 3.960 0.000 0.000 0.295 211 G C -0.882 173.375 174.900 -1.071 0.000 1.456 211 G CA -0.479 44.178 45.100 -0.737 0.000 1.050 211 G HN 1.313 nan 8.290 nan 0.000 0.525 212 G N 0.420 108.817 108.800 -0.671 0.000 2.145 212 G HA2 0.451 4.411 3.960 0.000 0.000 0.174 212 G HA3 0.451 4.411 3.960 0.000 0.000 0.174 212 G C 0.298 175.151 174.900 -0.079 0.000 1.726 212 G CA 0.232 45.094 45.100 -0.396 0.000 1.080 212 G HN 1.707 nan 8.290 nan 0.000 0.606 213 S N -1.645 114.039 115.700 -0.027 0.000 3.641 213 S HA -0.215 4.255 4.470 0.000 0.000 0.346 213 S C 0.889 175.537 174.600 0.080 0.000 1.074 213 S CA 0.815 59.042 58.200 0.045 0.000 1.026 213 S CB -1.423 61.820 63.200 0.071 0.000 0.908 213 S HN 1.613 nan 8.310 nan 0.000 0.479 214 V N 2.395 122.344 119.914 0.058 0.000 2.686 214 V HA 0.535 4.655 4.120 0.000 0.000 0.295 214 V C 0.496 176.565 176.094 -0.041 0.000 1.055 214 V CA 0.059 62.372 62.300 0.021 0.000 1.050 214 V CB 1.332 33.108 31.823 -0.078 0.000 0.984 214 V HN 0.803 nan 8.190 nan 0.000 0.482 215 N N 2.408 121.064 118.700 -0.073 0.000 2.972 215 N HA 0.472 5.212 4.740 0.000 0.000 0.262 215 N C 0.835 176.291 175.510 -0.090 0.000 1.478 215 N CA -0.161 52.859 53.050 -0.050 0.000 0.841 215 N CB 1.071 39.559 38.487 0.002 0.000 1.512 215 N HN 0.420 nan 8.380 nan 0.000 0.548 216 G N -0.242 108.529 108.800 -0.048 0.000 2.442 216 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 216 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 216 G C 1.102 175.974 174.900 -0.046 0.000 1.141 216 G CA 1.062 46.129 45.100 -0.055 0.000 0.763 216 G HN 0.654 nan 8.290 nan 0.000 0.554 217 K N 1.073 121.460 120.400 -0.021 0.000 2.007 217 K HA -0.110 4.211 4.320 0.000 0.000 0.206 217 K C 2.366 178.967 176.600 0.002 0.000 1.047 217 K CA 1.401 57.686 56.287 -0.004 0.000 0.937 217 K CB -0.159 32.346 32.500 0.009 0.000 0.718 217 K HN 0.412 nan 8.250 nan 0.000 0.438 218 N N 0.522 119.223 118.700 0.002 0.000 2.494 218 N HA -0.052 4.688 4.740 0.000 0.000 0.182 218 N C 1.296 176.826 175.510 0.034 0.000 1.076 218 N CA 1.097 54.162 53.050 0.025 0.000 0.908 218 N CB -0.116 38.398 38.487 0.045 0.000 0.967 218 N HN 0.179 nan 8.380 nan 0.000 0.449 219 A N 1.321 124.118 122.820 -0.038 0.000 2.015 219 A HA -0.110 4.210 4.320 0.000 0.000 0.219 219 A C 2.293 179.997 177.584 0.200 0.000 1.163 219 A CA 1.105 53.102 52.037 -0.066 0.000 0.646 219 A CB -0.673 18.068 19.000 -0.431 0.000 0.806 219 A HN 0.456 nan 8.150 nan 0.000 0.448 220 R N 0.333 120.901 120.500 0.113 0.000 2.066 220 R HA -0.149 4.192 4.340 0.000 0.000 0.232 220 R C 2.218 178.616 176.300 0.163 0.000 1.131 220 R CA 2.480 58.664 56.100 0.140 0.000 0.955 220 R CB -1.153 29.185 30.300 0.063 0.000 0.851 220 R HN 0.520 nan 8.270 nan 0.000 0.432 221 T N -0.044 114.577 114.554 0.112 0.000 2.708 221 T HA -0.115 4.236 4.350 0.000 0.000 0.266 221 T C 2.236 176.986 174.700 0.083 0.000 1.037 221 T CA 1.406 63.551 62.100 0.077 0.000 1.146 221 T CB -0.514 68.380 68.868 0.044 0.000 0.865 221 T HN 0.250 nan 8.240 nan 0.000 0.435 222 L N -0.643 120.667 121.223 0.145 0.000 2.043 222 L HA -0.067 4.274 4.340 0.000 0.000 0.212 222 L C 2.670 179.600 176.870 0.100 0.000 1.075 222 L CA 1.875 56.793 54.840 0.131 0.000 0.752 222 L CB -0.690 41.577 42.059 0.345 0.000 0.891 222 L HN 0.257 nan 8.230 nan 0.000 0.432 223 Y N 0.502 120.880 120.300 0.131 0.000 2.293 223 Y HA -0.252 4.298 4.550 0.000 0.000 0.291 223 Y C 2.609 178.492 175.900 -0.028 0.000 1.137 223 Y CA 1.370 59.478 58.100 0.013 0.000 1.202 223 Y CB -0.178 38.340 38.460 0.098 0.000 0.990 223 Y HN 0.212 nan 8.280 nan 0.000 0.537 224 Q N -0.060 119.721 119.800 -0.032 0.000 2.234 224 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 224 Q C 0.403 176.296 176.000 -0.179 0.000 0.980 224 Q CA 0.712 56.457 55.803 -0.096 0.000 0.869 224 Q CB -0.111 28.614 28.738 -0.022 0.000 0.912 224 Q HN 0.389 nan 8.270 nan 0.000 0.436 225 Q N 0.531 120.214 119.800 -0.195 0.000 2.330 225 Q HA -0.037 4.303 4.340 0.000 0.000 0.279 225 Q C 0.866 176.727 176.000 -0.233 0.000 1.024 225 Q CA 0.284 55.969 55.803 -0.196 0.000 0.900 225 Q CB 0.533 29.150 28.738 -0.202 0.000 1.221 225 Q HN 0.171 nan 8.270 nan 0.000 0.396 226 R N 1.908 122.309 120.500 -0.164 0.000 2.094 226 R HA -0.146 4.194 4.340 0.000 0.000 0.239 226 R C 0.612 176.832 176.300 -0.133 0.000 1.137 226 R CA 1.544 57.561 56.100 -0.139 0.000 0.943 226 R CB 0.033 30.280 30.300 -0.088 0.000 0.850 226 R HN 0.651 nan 8.270 nan 0.000 0.433 227 D N 0.213 120.551 120.400 -0.103 0.000 2.325 227 D HA 0.032 4.672 4.640 0.000 0.000 0.225 227 D C -0.394 175.940 176.300 0.057 0.000 1.096 227 D CA 0.127 54.115 54.000 -0.020 0.000 0.844 227 D CB 0.579 41.400 40.800 0.034 0.000 0.925 227 D HN -0.088 nan 8.370 nan 0.000 0.513 228 V N 1.765 121.611 119.914 -0.112 0.000 2.318 228 V HA 0.142 4.262 4.120 0.000 0.000 0.271 228 V C 0.540 176.521 176.094 -0.188 0.000 1.030 228 V CA -0.373 61.853 62.300 -0.124 0.000 0.844 228 V CB 0.981 32.617 31.823 -0.312 0.000 1.015 228 V HN 0.007 nan 8.190 nan 0.000 0.460 229 N N 3.708 122.416 118.700 0.013 0.000 2.238 229 N HA 0.513 5.253 4.740 0.000 0.000 0.222 229 N C 0.537 176.157 175.510 0.182 0.000 1.133 229 N CA 0.313 53.431 53.050 0.112 0.000 0.854 229 N CB 0.973 39.519 38.487 0.099 0.000 1.041 229 N HN 0.878 nan 8.380 nan 0.000 0.510 230 G N 0.145 108.939 108.800 -0.010 0.000 2.325 230 G HA2 0.117 4.077 3.960 0.000 0.000 0.285 230 G HA3 0.117 4.077 3.960 0.000 0.000 0.285 230 G C -1.925 172.692 174.900 -0.472 0.000 1.303 230 G CA -1.077 43.874 45.100 -0.249 0.000 0.970 230 G HN 0.050 nan 8.290 nan 0.000 0.490 231 F N -0.761 119.273 119.950 0.140 0.000 2.588 231 F HA 0.691 5.218 4.527 -0.000 0.000 0.310 231 F C 0.099 175.948 175.800 0.082 0.000 1.082 231 F CA -0.885 57.193 58.000 0.129 0.000 0.929 231 F CB 2.408 41.477 39.000 0.115 0.000 1.254 231 F HN 0.414 nan 8.300 nan 0.000 0.455 232 L N 3.847 125.230 121.223 0.266 0.000 2.264 232 L HA 0.590 4.930 4.340 0.000 0.000 0.287 232 L C -1.230 175.713 176.870 0.122 0.000 1.039 232 L CA -0.663 54.262 54.840 0.143 0.000 0.829 232 L CB 0.864 42.960 42.059 0.061 0.000 1.211 232 L HN 0.414 nan 8.230 nan 0.000 0.427 233 V N 4.691 124.692 119.914 0.145 0.000 2.398 233 V HA 0.453 4.573 4.120 0.000 0.000 0.286 233 V C 0.871 177.012 176.094 0.079 0.000 1.026 233 V CA -0.321 62.055 62.300 0.126 0.000 0.868 233 V CB 1.199 33.166 31.823 0.241 0.000 0.982 233 V HN 0.870 nan 8.190 nan 0.000 0.443 234 G N 3.362 112.198 108.800 0.061 0.000 2.568 234 G HA2 0.226 4.186 3.960 0.000 0.000 0.212 234 G HA3 0.226 4.186 3.960 0.000 0.000 0.212 234 G C 1.459 176.408 174.900 0.082 0.000 1.821 234 G CA 0.595 45.730 45.100 0.059 0.000 0.904 234 G HN 0.895 nan 8.290 nan 0.000 0.566 235 G N 0.789 109.627 108.800 0.064 0.000 2.507 235 G HA2 0.013 3.974 3.960 0.000 0.000 0.221 235 G HA3 0.013 3.974 3.960 0.000 0.000 0.221 235 G C 1.747 176.698 174.900 0.085 0.000 1.119 235 G CA 1.747 46.886 45.100 0.064 0.000 0.751 235 G HN 0.842 nan 8.290 nan 0.000 0.574 236 A N 0.644 123.528 122.820 0.107 0.000 2.251 236 A HA 0.310 4.630 4.320 0.000 0.000 0.209 236 A C 2.430 180.147 177.584 0.222 0.000 1.187 236 A CA 1.430 53.551 52.037 0.140 0.000 0.823 236 A CB -0.227 18.846 19.000 0.122 0.000 0.846 236 A HN 0.630 nan 8.150 nan 0.000 0.486 237 S N -0.581 115.235 115.700 0.193 0.000 2.561 237 S HA 0.119 4.589 4.470 0.000 0.000 0.225 237 S C 1.311 176.104 174.600 0.321 0.000 0.977 237 S CA 0.488 58.763 58.200 0.124 0.000 0.926 237 S CB -0.401 62.743 63.200 -0.093 0.000 0.769 237 S HN 0.448 nan 8.310 nan 0.000 0.533 238 L N 0.018 121.350 121.223 0.181 0.000 2.592 238 L HA 0.351 4.691 4.340 0.000 0.000 0.227 238 L C 0.431 177.306 176.870 0.008 0.000 1.127 238 L CA 0.180 55.017 54.840 -0.004 0.000 0.884 238 L CB -0.010 42.007 42.059 -0.070 0.000 1.065 238 L HN 0.203 nan 8.230 nan 0.000 0.457 239 K N -0.756 119.712 120.400 0.113 0.000 2.395 239 K HA 0.383 4.703 4.320 0.000 0.000 0.245 239 K C -2.007 174.716 176.600 0.206 0.000 1.017 239 K CA -1.863 54.489 56.287 0.109 0.000 0.852 239 K CB 1.214 33.772 32.500 0.096 0.000 1.311 239 K HN -0.428 nan 8.250 nan 0.000 0.452 240 P HA -0.127 nan 4.420 nan 0.000 0.223 240 P C 0.750 178.189 177.300 0.230 0.000 1.151 240 P CA 1.021 64.250 63.100 0.214 0.000 0.787 240 P CB 0.261 32.038 31.700 0.128 0.000 0.788 241 E N -1.199 119.110 120.200 0.181 0.000 2.219 241 E HA -0.226 4.125 4.350 0.000 0.000 0.198 241 E C 1.541 178.245 176.600 0.173 0.000 0.998 241 E CA 0.626 57.110 56.400 0.139 0.000 0.818 241 E CB -0.513 29.252 29.700 0.108 0.000 0.741 241 E HN 0.146 nan 8.360 nan 0.000 0.477 242 F N 0.352 120.369 119.950 0.111 0.000 2.287 242 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 242 F C 1.812 177.627 175.800 0.024 0.000 1.069 242 F CA 0.897 58.944 58.000 0.077 0.000 1.372 242 F CB -0.111 39.003 39.000 0.190 0.000 1.056 242 F HN -0.130 nan 8.300 nan 0.000 0.523 243 V N 0.411 120.382 119.914 0.095 0.000 2.358 243 V HA -0.273 3.847 4.120 0.000 0.000 0.246 243 V C 2.101 178.130 176.094 -0.109 0.000 1.047 243 V CA 2.148 64.436 62.300 -0.020 0.000 1.035 243 V CB -0.642 31.260 31.823 0.132 0.000 0.658 243 V HN 0.268 nan 8.190 nan 0.000 0.452 244 D N 0.167 120.532 120.400 -0.059 0.000 2.123 244 D HA -0.166 4.474 4.640 0.000 0.000 0.196 244 D C 2.065 178.273 176.300 -0.153 0.000 0.992 244 D CA 1.418 55.374 54.000 -0.074 0.000 0.833 244 D CB -0.221 40.558 40.800 -0.035 0.000 0.954 244 D HN 0.406 nan 8.370 nan 0.000 0.455 245 I N 0.925 121.356 120.570 -0.233 0.000 2.163 245 I HA -0.269 3.902 4.170 0.000 0.000 0.243 245 I C 2.501 178.406 176.117 -0.352 0.000 1.085 245 I CA 0.848 61.940 61.300 -0.347 0.000 1.347 245 I CB -0.202 37.544 38.000 -0.423 0.000 1.044 245 I HN -0.063 nan 8.210 nan 0.000 0.408 246 I N 0.545 120.821 120.570 -0.489 0.000 2.118 246 I HA -0.337 3.833 4.170 0.000 0.000 0.241 246 I C 2.297 178.318 176.117 -0.159 0.000 1.070 246 I CA 1.636 62.691 61.300 -0.408 0.000 1.327 246 I CB -0.363 37.342 38.000 -0.492 0.000 1.034 246 I HN 0.103 nan 8.210 nan 0.000 0.405 247 K N 0.622 120.950 120.400 -0.119 0.000 2.442 247 K HA -0.083 4.237 4.320 0.000 0.000 0.199 247 K C 1.772 178.288 176.600 -0.140 0.000 1.044 247 K CA 1.000 57.251 56.287 -0.060 0.000 0.941 247 K CB -0.135 32.339 32.500 -0.042 0.000 0.759 247 K HN 0.372 nan 8.250 nan 0.000 0.472 248 A N 0.660 123.389 122.820 -0.151 0.000 2.218 248 A HA 0.003 4.323 4.320 0.000 0.000 0.209 248 A C 1.022 178.428 177.584 -0.297 0.000 1.168 248 A CA 0.576 52.540 52.037 -0.122 0.000 0.804 248 A CB -0.315 18.664 19.000 -0.034 0.000 0.834 248 A HN 0.349 nan 8.150 nan 0.000 0.482 249 T N -2.017 112.237 114.554 -0.500 0.000 2.897 249 T HA 0.593 4.943 4.350 0.000 0.000 0.278 249 T C -0.347 173.901 174.700 -0.753 0.000 0.981 249 T CA 0.086 61.551 62.100 -1.059 0.000 0.973 249 T CB 1.428 69.886 68.868 -0.682 0.000 1.092 249 T HN 0.926 nan 8.240 nan 0.000 0.543 250 Q N 0.000 119.522 119.800 -0.463 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 250 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 250 Q CB 0.000 28.639 28.738 -0.166 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481