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 3dsf_1_L DATA FIRST_RESID 1 DATA SEQUENCE YIQMTQSPAS LSVSVGETVT ITcRASENIY SFLAWYQQKQ GKSPQLLVYA DATA SEQUENCE ATNLADGVPS RFSGSGSGTQ FSLKINSLQS EDFGTYYcQH FWGTPFTFGS DATA SEQUENCE GTKLEIKRSD AAPTVSIFPP SAAQLSSGGG SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGAERGNGVL NSWTSQDSAD STYSMSSTLT SGGDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RAA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.940 175.900 0.066 0.000 1.272 1 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 1 Y CB 0.000 38.495 38.460 0.057 0.000 1.050 2 I N 3.650 124.378 120.570 0.263 0.000 2.396 2 I HA 0.242 4.410 4.170 -0.004 0.000 0.289 2 I C -0.345 175.868 176.117 0.160 0.000 1.056 2 I CA -0.300 61.072 61.300 0.119 0.000 1.365 2 I CB 0.656 38.588 38.000 -0.113 0.000 1.407 2 I HN 0.469 nan 8.210 nan 0.000 0.509 3 Q N 6.727 126.601 119.800 0.123 0.000 2.241 3 Q HA 0.534 4.872 4.340 -0.004 0.000 0.254 3 Q C -0.804 175.261 176.000 0.107 0.000 0.917 3 Q CA -0.312 55.569 55.803 0.129 0.000 0.919 3 Q CB 1.680 30.485 28.738 0.111 0.000 1.237 3 Q HN 0.447 nan 8.270 nan 0.000 0.434 4 M N 2.168 121.845 119.600 0.127 0.000 2.149 4 M HA 0.315 4.793 4.480 -0.004 0.000 0.342 4 M C -0.565 175.803 176.300 0.112 0.000 1.068 4 M CA -0.541 54.823 55.300 0.106 0.000 0.991 4 M CB 1.068 33.726 32.600 0.097 0.000 1.596 4 M HN 0.699 nan 8.290 nan 0.000 0.439 5 T N 0.796 115.412 114.554 0.105 0.000 2.756 5 T HA 0.523 4.870 4.350 -0.004 0.000 0.290 5 T C -0.346 174.428 174.700 0.123 0.000 0.985 5 T CA -0.730 61.434 62.100 0.108 0.000 0.955 5 T CB 1.717 70.638 68.868 0.089 0.000 0.930 5 T HN 0.701 nan 8.240 nan 0.000 0.451 6 Q N 2.409 122.291 119.800 0.137 0.000 2.235 6 Q HA 0.587 4.925 4.340 -0.004 0.000 0.250 6 Q C -0.767 175.314 176.000 0.135 0.000 0.909 6 Q CA -0.591 55.309 55.803 0.163 0.000 0.910 6 Q CB 1.252 30.105 28.738 0.191 0.000 1.223 6 Q HN 0.818 nan 8.270 nan 0.000 0.432 7 S N 3.494 119.278 115.700 0.140 0.000 2.540 7 S HA 0.689 5.156 4.470 -0.004 0.000 0.275 7 S C -2.770 171.887 174.600 0.094 0.000 1.123 7 S CA -1.483 56.778 58.200 0.101 0.000 0.907 7 S CB 1.540 64.789 63.200 0.082 0.000 1.081 7 S HN 0.536 nan 8.310 nan 0.000 0.476 8 P HA 0.380 nan 4.420 nan 0.000 0.281 8 P C 0.352 177.688 177.300 0.059 0.000 1.264 8 P CA -0.445 62.687 63.100 0.054 0.000 0.824 8 P CB 0.910 32.632 31.700 0.036 0.000 1.092 9 A N 1.677 124.528 122.820 0.052 0.000 1.933 9 A HA -0.010 4.307 4.320 -0.004 0.000 0.218 9 A C 0.910 178.520 177.584 0.044 0.000 1.175 9 A CA 1.837 53.904 52.037 0.049 0.000 0.628 9 A CB -0.992 18.033 19.000 0.041 0.000 0.814 9 A HN 0.735 nan 8.150 nan 0.000 0.444 10 S N -2.427 113.298 115.700 0.042 0.000 2.537 10 S HA 0.706 5.174 4.470 -0.004 0.000 0.270 10 S C -1.160 173.469 174.600 0.048 0.000 1.142 10 S CA -0.738 57.491 58.200 0.048 0.000 0.870 10 S CB 1.191 64.415 63.200 0.039 0.000 1.112 10 S HN 0.251 nan 8.310 nan 0.000 0.466 11 L N 1.596 122.857 121.223 0.063 0.000 2.386 11 L HA 0.703 5.041 4.340 -0.004 0.000 0.271 11 L C -0.397 176.524 176.870 0.085 0.000 0.993 11 L CA -0.486 54.388 54.840 0.057 0.000 0.819 11 L CB 2.369 44.449 42.059 0.036 0.000 1.294 11 L HN 0.825 nan 8.230 nan 0.000 0.414 12 S N 2.314 118.063 115.700 0.081 0.000 2.448 12 S HA 0.715 5.182 4.470 -0.004 0.000 0.320 12 S C -0.867 173.786 174.600 0.088 0.000 1.071 12 S CA -0.441 57.828 58.200 0.115 0.000 1.113 12 S CB 0.723 64.001 63.200 0.131 0.000 0.972 12 S HN 0.285 nan 8.310 nan 0.000 0.465 13 V N 4.003 123.967 119.914 0.083 0.000 2.577 13 V HA 0.464 4.582 4.120 -0.004 0.000 0.303 13 V C 0.323 176.434 176.094 0.028 0.000 1.042 13 V CA -0.849 61.477 62.300 0.043 0.000 0.872 13 V CB 1.868 33.704 31.823 0.022 0.000 0.998 13 V HN 0.771 nan 8.190 nan 0.000 0.423 14 S N 2.796 118.502 115.700 0.010 0.000 2.585 14 S HA 0.466 4.933 4.470 -0.004 0.000 0.273 14 S C 0.080 174.670 174.600 -0.016 0.000 1.339 14 S CA -0.399 57.796 58.200 -0.009 0.000 1.028 14 S CB 1.125 64.319 63.200 -0.009 0.000 0.906 14 S HN 0.521 nan 8.310 nan 0.000 0.528 15 V N 3.987 123.887 119.914 -0.024 0.000 2.763 15 V HA 0.398 4.516 4.120 -0.004 0.000 0.306 15 V C 1.723 177.800 176.094 -0.028 0.000 1.059 15 V CA 1.043 63.329 62.300 -0.023 0.000 1.138 15 V CB 0.144 31.952 31.823 -0.025 0.000 0.940 15 V HN 1.300 nan 8.190 nan 0.000 0.489 16 G N 3.006 111.785 108.800 -0.035 0.000 2.225 16 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.254 16 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.254 16 G C 0.242 175.113 174.900 -0.048 0.000 0.988 16 G CA 0.383 45.458 45.100 -0.041 0.000 0.625 16 G HN 0.718 nan 8.290 nan 0.000 0.527 17 E N 1.512 121.685 120.200 -0.045 0.000 2.383 17 E HA 0.483 4.830 4.350 -0.004 0.000 0.264 17 E C 0.830 177.387 176.600 -0.071 0.000 1.050 17 E CA 0.447 56.819 56.400 -0.048 0.000 0.896 17 E CB 0.499 30.178 29.700 -0.034 0.000 0.982 17 E HN 0.406 nan 8.360 nan 0.000 0.424 18 T N -0.234 114.274 114.554 -0.076 0.000 2.859 18 T HA 0.576 4.924 4.350 -0.004 0.000 0.281 18 T C -0.614 174.024 174.700 -0.103 0.000 1.005 18 T CA -0.801 61.236 62.100 -0.104 0.000 1.025 18 T CB 1.496 70.303 68.868 -0.103 0.000 0.977 18 T HN 0.203 nan 8.240 nan 0.000 0.458 19 V N 2.156 121.989 119.914 -0.136 0.000 3.007 19 V HA 0.868 4.985 4.120 -0.004 0.000 0.311 19 V C -0.676 175.319 176.094 -0.165 0.000 1.120 19 V CA -0.288 61.934 62.300 -0.131 0.000 0.980 19 V CB 2.626 34.373 31.823 -0.126 0.000 1.033 19 V HN 1.394 nan 8.190 nan 0.000 0.429 20 T N 4.102 118.572 114.554 -0.140 0.000 2.890 20 T HA 0.647 4.995 4.350 -0.004 0.000 0.295 20 T C -0.921 173.698 174.700 -0.134 0.000 0.993 20 T CA -0.375 61.632 62.100 -0.154 0.000 0.979 20 T CB 0.692 69.494 68.868 -0.110 0.000 0.967 20 T HN 0.463 nan 8.240 nan 0.000 0.441 21 I N 4.676 125.127 120.570 -0.199 0.000 2.331 21 I HA 0.440 4.607 4.170 -0.004 0.000 0.292 21 I C 1.060 177.163 176.117 -0.024 0.000 0.998 21 I CA -0.635 60.596 61.300 -0.114 0.000 1.267 21 I CB 1.821 39.723 38.000 -0.164 0.000 1.386 21 I HN 0.847 nan 8.210 nan 0.000 0.476 22 T N 2.492 117.125 114.554 0.131 0.000 2.945 22 T HA 0.628 4.976 4.350 -0.004 0.000 0.286 22 T C -0.746 174.189 174.700 0.391 0.000 1.025 22 T CA -0.656 61.593 62.100 0.249 0.000 1.039 22 T CB 1.774 70.728 68.868 0.144 0.000 1.068 22 T HN 0.650 nan 8.240 nan 0.000 0.497 23 c N 2.194 121.050 118.600 0.426 0.000 2.599 23 c HA 0.680 5.248 4.570 -0.004 0.000 0.354 23 c C -0.401 173.853 174.090 0.274 0.000 1.092 23 c CA -0.717 55.800 56.329 0.314 0.000 1.280 23 c CB 0.681 43.303 42.510 0.186 0.000 1.829 23 c HN 1.100 nan 8.230 nan 0.000 0.454 24 R N 3.502 124.114 120.500 0.186 0.000 2.445 24 R HA 0.742 5.079 4.340 -0.004 0.000 0.308 24 R C -0.296 176.084 176.300 0.133 0.000 0.961 24 R CA -0.170 56.024 56.100 0.157 0.000 0.862 24 R CB 1.474 31.831 30.300 0.095 0.000 1.144 24 R HN 0.846 nan 8.270 nan 0.000 0.447 25 A N 2.506 125.415 122.820 0.149 0.000 2.309 25 A HA 0.173 4.491 4.320 -0.004 0.000 0.298 25 A C 1.123 178.736 177.584 0.047 0.000 1.165 25 A CA -0.232 51.856 52.037 0.085 0.000 0.821 25 A CB 1.395 20.453 19.000 0.096 0.000 1.102 25 A HN 0.943 nan 8.150 nan 0.000 0.500 26 S N 1.804 117.526 115.700 0.038 0.000 2.370 26 S HA -0.121 4.347 4.470 -0.004 0.000 0.226 26 S C 0.720 175.333 174.600 0.022 0.000 1.033 26 S CA 1.959 60.181 58.200 0.035 0.000 1.011 26 S CB -0.236 62.994 63.200 0.051 0.000 0.852 26 S HN 0.801 nan 8.310 nan 0.000 0.457 27 E N 0.341 120.551 120.200 0.017 0.000 2.355 27 E HA 0.292 4.640 4.350 -0.004 0.000 0.261 27 E C -0.900 175.686 176.600 -0.024 0.000 0.943 27 E CA -0.822 55.587 56.400 0.015 0.000 0.806 27 E CB 0.814 30.555 29.700 0.068 0.000 1.286 27 E HN 0.395 nan 8.360 nan 0.000 0.424 28 N N 1.873 120.522 118.700 -0.085 0.000 2.434 28 N HA -0.009 4.729 4.740 -0.004 0.000 0.268 28 N C 0.441 175.766 175.510 -0.309 0.000 1.256 28 N CA 0.066 52.956 53.050 -0.267 0.000 0.914 28 N CB 0.290 38.514 38.487 -0.438 0.000 1.088 28 N HN 0.426 nan 8.380 nan 0.000 0.478 29 I N 1.601 122.038 120.570 -0.221 0.000 3.974 29 I HA 0.198 4.365 4.170 -0.004 0.000 0.334 29 I C -0.215 175.873 176.117 -0.047 0.000 1.437 29 I CA -0.506 60.733 61.300 -0.100 0.000 1.113 29 I CB -0.234 37.771 38.000 0.008 0.000 1.063 29 I HN 0.556 nan 8.210 nan 0.000 0.400 30 Y N 1.029 121.206 120.300 -0.205 0.000 2.819 30 Y HA -0.445 4.103 4.550 -0.004 0.000 0.471 30 Y C 1.715 177.545 175.900 -0.116 0.000 1.144 30 Y CA 1.866 59.812 58.100 -0.258 0.000 2.720 30 Y CB -1.753 36.407 38.460 -0.499 0.000 1.169 30 Y HN 0.298 nan 8.280 nan 0.000 0.619 31 S N -0.712 114.891 115.700 -0.163 0.000 2.900 31 S HA 0.321 4.789 4.470 -0.004 0.000 0.253 31 S C -0.505 173.928 174.600 -0.278 0.000 1.029 31 S CA -0.453 57.663 58.200 -0.140 0.000 1.096 31 S CB 0.118 63.219 63.200 -0.165 0.000 1.067 31 S HN 0.299 nan 8.310 nan 0.000 0.610 32 F N 2.825 122.743 119.950 -0.053 0.000 2.679 32 F HA 0.445 4.970 4.527 -0.004 0.000 0.351 32 F C -0.021 175.253 175.800 -0.876 0.000 1.279 32 F CA -0.224 57.674 58.000 -0.170 0.000 1.227 32 F CB -0.074 38.987 39.000 0.102 0.000 1.623 32 F HN 0.137 nan 8.300 nan 0.000 0.666 33 L N 1.885 122.660 121.223 -0.747 0.000 2.472 33 L HA 0.898 5.235 4.340 -0.004 0.000 0.260 33 L C -1.338 175.213 176.870 -0.531 0.000 0.963 33 L CA -0.503 53.740 54.840 -0.995 0.000 0.829 33 L CB 1.809 43.176 42.059 -1.153 0.000 1.348 33 L HN 0.295 nan 8.230 nan 0.000 0.408 34 A N 2.882 125.409 122.820 -0.487 0.000 2.413 34 A HA 0.806 5.124 4.320 -0.004 0.000 0.307 34 A C -2.235 175.054 177.584 -0.492 0.000 1.087 34 A CA -0.436 51.464 52.037 -0.229 0.000 0.750 34 A CB 1.045 20.044 19.000 -0.002 0.000 1.296 34 A HN 0.720 nan 8.150 nan 0.000 0.423 35 W N 0.199 121.348 121.300 -0.251 0.000 2.632 35 W HA 0.662 5.319 4.660 -0.004 0.000 0.328 35 W C -1.134 175.226 176.519 -0.266 0.000 1.044 35 W CA 0.051 57.325 57.345 -0.119 0.000 1.225 35 W CB 1.502 30.973 29.460 0.018 0.000 1.396 35 W HN 0.611 nan 8.180 nan 0.000 0.499 36 Y N 1.190 121.758 120.300 0.447 0.000 2.485 36 Y HA 0.361 4.908 4.550 -0.004 0.000 0.345 36 Y C -0.041 175.975 175.900 0.193 0.000 0.998 36 Y CA -1.338 56.931 58.100 0.283 0.000 1.059 36 Y CB 2.043 40.668 38.460 0.274 0.000 1.234 36 Y HN 0.261 nan 8.280 nan 0.000 0.461 37 Q N 3.182 123.059 119.800 0.129 0.000 2.333 37 Q HA 0.318 4.655 4.340 -0.004 0.000 0.265 37 Q C -1.484 174.424 176.000 -0.153 0.000 0.989 37 Q CA -0.763 54.878 55.803 -0.271 0.000 0.842 37 Q CB 1.774 30.238 28.738 -0.457 0.000 1.262 37 Q HN 0.834 nan 8.270 nan 0.000 0.451 38 Q N 3.460 123.168 119.800 -0.152 0.000 2.312 38 Q HA 0.404 4.742 4.340 -0.004 0.000 0.263 38 Q C -1.337 174.547 176.000 -0.192 0.000 0.995 38 Q CA -0.593 55.160 55.803 -0.083 0.000 0.853 38 Q CB 1.505 30.292 28.738 0.082 0.000 1.300 38 Q HN 0.464 nan 8.270 nan 0.000 0.448 39 K N 2.634 122.922 120.400 -0.186 0.000 2.164 39 K HA 0.269 4.587 4.320 -0.004 0.000 0.258 39 K C -0.938 175.620 176.600 -0.070 0.000 0.951 39 K CA -0.914 55.233 56.287 -0.233 0.000 0.844 39 K CB 1.523 33.825 32.500 -0.331 0.000 1.099 39 K HN 0.535 nan 8.250 nan 0.000 0.435 40 Q N 0.260 120.063 119.800 0.006 0.000 2.283 40 Q HA 0.103 4.441 4.340 -0.004 0.000 0.301 40 Q C 1.131 177.163 176.000 0.054 0.000 1.063 40 Q CA 1.529 57.370 55.803 0.062 0.000 0.952 40 Q CB 0.110 28.922 28.738 0.122 0.000 1.166 40 Q HN 0.961 nan 8.270 nan 0.000 0.381 41 G N 0.728 109.549 108.800 0.035 0.000 2.199 41 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.254 41 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.254 41 G C 0.021 174.924 174.900 0.004 0.000 0.982 41 G CA 0.116 45.230 45.100 0.024 0.000 0.632 41 G HN 0.376 nan 8.290 nan 0.000 0.529 42 K N 0.571 120.965 120.400 -0.009 0.000 2.352 42 K HA 0.736 5.054 4.320 -0.004 0.000 0.240 42 K C 0.559 177.133 176.600 -0.043 0.000 1.017 42 K CA 0.021 56.293 56.287 -0.026 0.000 0.851 42 K CB 1.435 33.916 32.500 -0.031 0.000 1.261 42 K HN 0.520 nan 8.250 nan 0.000 0.451 43 S N 0.501 116.172 115.700 -0.048 0.000 2.617 43 S HA 0.501 4.969 4.470 -0.004 0.000 0.269 43 S C -2.364 172.198 174.600 -0.064 0.000 1.292 43 S CA -1.100 57.060 58.200 -0.068 0.000 1.010 43 S CB 0.429 63.592 63.200 -0.062 0.000 0.944 43 S HN 0.224 nan 8.310 nan 0.000 0.536 44 P HA 0.218 nan 4.420 nan 0.000 0.270 44 P C -0.881 176.438 177.300 0.032 0.000 1.223 44 P CA -0.319 62.755 63.100 -0.044 0.000 0.785 44 P CB 0.316 31.910 31.700 -0.176 0.000 0.923 45 Q N 1.103 120.973 119.800 0.116 0.000 2.323 45 Q HA 0.413 4.750 4.340 -0.004 0.000 0.271 45 Q C -1.343 174.804 176.000 0.245 0.000 1.048 45 Q CA -1.114 54.768 55.803 0.131 0.000 0.792 45 Q CB 1.631 30.382 28.738 0.023 0.000 1.280 45 Q HN 0.277 nan 8.270 nan 0.000 0.441 46 L N 4.041 125.408 121.223 0.240 0.000 2.410 46 L HA 0.039 4.376 4.340 -0.004 0.000 0.273 46 L C -0.341 176.547 176.870 0.030 0.000 1.144 46 L CA 0.532 55.443 54.840 0.118 0.000 0.863 46 L CB 0.532 42.655 42.059 0.106 0.000 1.140 46 L HN 0.843 nan 8.230 nan 0.000 0.463 47 L N 5.187 126.404 121.223 -0.008 0.000 2.433 47 L HA 0.351 4.689 4.340 -0.004 0.000 0.200 47 L C -0.069 176.834 176.870 0.055 0.000 1.059 47 L CA 0.677 55.498 54.840 -0.031 0.000 0.835 47 L CB 0.373 42.392 42.059 -0.066 0.000 1.076 47 L HN 0.413 nan 8.230 nan 0.000 0.481 48 V N -0.529 119.461 119.914 0.126 0.000 2.760 48 V HA 0.345 4.463 4.120 -0.004 0.000 0.309 48 V C -1.283 174.915 176.094 0.174 0.000 1.077 48 V CA -0.877 61.515 62.300 0.154 0.000 0.910 48 V CB 1.838 33.802 31.823 0.234 0.000 1.008 48 V HN 0.230 nan 8.190 nan 0.000 0.424 49 Y N 1.972 122.321 120.300 0.081 0.000 2.509 49 Y HA 0.787 5.334 4.550 -0.004 0.000 0.341 49 Y C 0.499 176.472 175.900 0.122 0.000 1.038 49 Y CA -0.773 57.389 58.100 0.103 0.000 1.089 49 Y CB 1.710 40.211 38.460 0.068 0.000 1.241 49 Y HN 1.166 nan 8.280 nan 0.000 0.468 50 A N 1.623 124.591 122.820 0.247 0.000 2.745 50 A HA 0.004 4.322 4.320 -0.004 0.000 0.296 50 A C 1.585 179.162 177.584 -0.011 0.000 1.500 50 A CA 1.876 53.977 52.037 0.107 0.000 0.766 50 A CB -2.222 16.839 19.000 0.103 0.000 1.030 50 A HN 2.787 nan 8.150 nan 0.000 0.489 51 A N -3.343 119.477 122.820 0.001 0.000 2.617 51 A HA -0.280 4.038 4.320 -0.004 0.000 0.236 51 A C 2.424 180.100 177.584 0.155 0.000 0.551 51 A CA 2.966 55.068 52.037 0.108 0.000 1.144 51 A CB -2.489 16.652 19.000 0.235 0.000 1.384 51 A HN 2.509 nan 8.150 nan 0.000 0.694 52 T N -3.351 111.217 114.554 0.023 0.000 3.043 52 T HA 0.344 4.692 4.350 -0.004 0.000 0.272 52 T C 0.099 174.738 174.700 -0.102 0.000 0.990 52 T CA 0.427 62.524 62.100 -0.006 0.000 0.897 52 T CB -0.078 68.787 68.868 -0.005 0.000 1.111 52 T HN 0.522 nan 8.240 nan 0.000 0.529 53 N N 2.174 120.714 118.700 -0.267 0.000 2.425 53 N HA 0.385 5.122 4.740 -0.004 0.000 0.268 53 N C -1.160 174.161 175.510 -0.315 0.000 0.991 53 N CA -0.565 52.218 53.050 -0.446 0.000 0.931 53 N CB 1.996 39.836 38.487 -1.079 0.000 1.130 53 N HN 0.157 nan 8.380 nan 0.000 0.493 54 L N 2.432 123.598 121.223 -0.096 0.000 2.410 54 L HA 0.249 4.586 4.340 -0.004 0.000 0.273 54 L C 0.407 177.356 176.870 0.131 0.000 1.144 54 L CA -0.211 54.648 54.840 0.032 0.000 0.863 54 L CB 0.117 42.209 42.059 0.055 0.000 1.140 54 L HN 0.579 nan 8.230 nan 0.000 0.463 55 A N 3.881 126.808 122.820 0.178 0.000 2.304 55 A HA 0.329 4.647 4.320 -0.004 0.000 0.271 55 A C -0.159 177.500 177.584 0.124 0.000 1.091 55 A CA -0.705 51.469 52.037 0.229 0.000 0.812 55 A CB -0.002 19.112 19.000 0.190 0.000 1.056 55 A HN 0.746 nan 8.150 nan 0.000 0.489 56 D N 0.482 120.943 120.400 0.100 0.000 2.525 56 D HA 0.351 4.988 4.640 -0.004 0.000 0.235 56 D C 1.289 177.617 176.300 0.046 0.000 1.137 56 D CA 2.084 56.122 54.000 0.063 0.000 0.868 56 D CB 0.284 41.108 40.800 0.040 0.000 1.180 56 D HN 1.188 nan 8.370 nan 0.000 0.465 57 G N 0.963 109.790 108.800 0.045 0.000 2.221 57 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.265 57 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.265 57 G C -0.092 174.830 174.900 0.037 0.000 1.041 57 G CA 0.146 45.269 45.100 0.038 0.000 0.807 57 G HN 0.456 nan 8.290 nan 0.000 0.502 58 V N 0.732 120.675 119.914 0.049 0.000 2.444 58 V HA 0.454 4.572 4.120 -0.004 0.000 0.294 58 V C -1.529 174.649 176.094 0.140 0.000 1.022 58 V CA -1.740 60.588 62.300 0.048 0.000 0.850 58 V CB 1.919 33.727 31.823 -0.025 0.000 0.992 58 V HN 0.153 nan 8.190 nan 0.000 0.426 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.884 178.325 177.300 0.234 0.000 1.186 59 P CA 0.316 63.553 63.100 0.228 0.000 0.767 59 P CB 0.497 32.367 31.700 0.282 0.000 0.820 60 S N 1.614 117.385 115.700 0.118 0.000 2.474 60 S HA -0.144 4.324 4.470 -0.004 0.000 0.235 60 S C 1.531 176.152 174.600 0.034 0.000 0.997 60 S CA 0.824 59.069 58.200 0.075 0.000 0.949 60 S CB -0.498 62.725 63.200 0.037 0.000 0.766 60 S HN 0.573 nan 8.310 nan 0.000 0.517 61 R N 0.507 120.993 120.500 -0.023 0.000 2.237 61 R HA 0.024 4.361 4.340 -0.004 0.000 0.219 61 R C -0.349 175.786 176.300 -0.275 0.000 1.080 61 R CA 0.639 56.631 56.100 -0.180 0.000 0.995 61 R CB -0.608 29.521 30.300 -0.285 0.000 0.875 61 R HN 0.261 nan 8.270 nan 0.000 0.462 62 F N 1.831 121.759 119.950 -0.037 0.000 2.413 62 F HA 0.199 4.723 4.527 -0.004 0.000 0.359 62 F C 0.371 176.126 175.800 -0.074 0.000 1.122 62 F CA -0.287 57.676 58.000 -0.062 0.000 1.160 62 F CB 1.476 40.463 39.000 -0.021 0.000 1.146 62 F HN -0.091 nan 8.300 nan 0.000 0.514 63 S N 3.074 118.786 115.700 0.019 0.000 2.530 63 S HA 0.716 5.184 4.470 -0.004 0.000 0.322 63 S C -0.057 174.506 174.600 -0.061 0.000 1.085 63 S CA -0.603 57.584 58.200 -0.022 0.000 1.096 63 S CB 0.598 63.763 63.200 -0.057 0.000 0.988 63 S HN 0.813 nan 8.310 nan 0.000 0.466 64 G N 2.630 111.421 108.800 -0.016 0.000 2.332 64 G HA2 0.585 4.543 3.960 -0.004 0.000 0.310 64 G HA3 0.585 4.543 3.960 -0.004 0.000 0.310 64 G C -0.534 174.402 174.900 0.061 0.000 1.123 64 G CA -0.445 44.669 45.100 0.023 0.000 0.873 64 G HN 1.062 nan 8.290 nan 0.000 0.460 65 S N 0.315 116.082 115.700 0.112 0.000 2.550 65 S HA 0.933 5.401 4.470 -0.004 0.000 0.270 65 S C -0.299 174.392 174.600 0.151 0.000 1.145 65 S CA -0.088 58.167 58.200 0.092 0.000 0.852 65 S CB 1.895 65.106 63.200 0.019 0.000 1.119 65 S HN 2.477 nan 8.310 nan 0.000 0.465 66 G N 0.449 109.282 108.800 0.056 0.000 2.402 66 G HA2 0.471 4.429 3.960 -0.004 0.000 0.666 66 G HA3 0.471 4.429 3.960 -0.004 0.000 0.666 66 G C -0.762 174.025 174.900 -0.188 0.000 1.402 66 G CA -0.163 44.862 45.100 -0.125 0.000 0.920 66 G HN 2.248 nan 8.290 nan 0.000 0.651 67 S N -0.258 115.166 115.700 -0.460 0.000 2.547 67 S HA 0.995 5.462 4.470 -0.004 0.000 0.270 67 S C 0.836 175.147 174.600 -0.483 0.000 1.150 67 S CA 0.695 58.686 58.200 -0.348 0.000 0.850 67 S CB 1.608 64.733 63.200 -0.125 0.000 1.118 67 S HN 3.017 nan 8.310 nan 0.000 0.461 68 G N 1.337 109.950 108.800 -0.313 0.000 4.933 68 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.285 68 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.285 68 G C 0.803 175.554 174.900 -0.249 0.000 1.596 68 G CA 1.203 46.114 45.100 -0.315 0.000 1.081 68 G HN 1.867 nan 8.290 nan 0.000 0.710 69 T N -0.282 114.055 114.554 -0.361 0.000 3.010 69 T HA 0.310 4.658 4.350 -0.004 0.000 0.253 69 T C 0.020 174.611 174.700 -0.181 0.000 0.939 69 T CA 1.325 63.331 62.100 -0.157 0.000 0.910 69 T CB 0.097 68.892 68.868 -0.122 0.000 1.226 69 T HN 0.401 nan 8.240 nan 0.000 0.508 70 Q N 1.376 120.907 119.800 -0.448 0.000 2.348 70 Q HA 0.492 4.830 4.340 -0.004 0.000 0.265 70 Q C -1.619 174.077 176.000 -0.506 0.000 0.998 70 Q CA -0.239 55.393 55.803 -0.285 0.000 0.831 70 Q CB 1.482 30.116 28.738 -0.174 0.000 1.251 70 Q HN 0.404 nan 8.270 nan 0.000 0.456 71 F N 0.433 120.433 119.950 0.083 0.000 2.579 71 F HA 0.588 5.113 4.527 -0.004 0.000 0.324 71 F C 0.226 176.204 175.800 0.296 0.000 1.058 71 F CA -0.757 57.350 58.000 0.179 0.000 0.944 71 F CB 2.179 41.287 39.000 0.179 0.000 1.245 71 F HN 0.371 nan 8.300 nan 0.000 0.477 72 S N 1.647 117.644 115.700 0.495 0.000 2.562 72 S HA 0.591 5.058 4.470 -0.004 0.000 0.274 72 S C -1.741 172.809 174.600 -0.083 0.000 1.160 72 S CA -0.753 57.588 58.200 0.235 0.000 0.933 72 S CB 1.374 64.621 63.200 0.078 0.000 1.100 72 S HN 0.656 nan 8.310 nan 0.000 0.468 73 L N 1.992 122.818 121.223 -0.661 0.000 2.334 73 L HA 0.716 5.054 4.340 -0.004 0.000 0.277 73 L C -0.271 176.321 176.870 -0.464 0.000 1.075 73 L CA 0.101 54.410 54.840 -0.885 0.000 0.804 73 L CB 1.120 42.172 42.059 -1.679 0.000 1.174 73 L HN 0.900 nan 8.230 nan 0.000 0.438 74 K N 4.879 125.090 120.400 -0.315 0.000 2.397 74 K HA 0.599 4.916 4.320 -0.004 0.000 0.253 74 K C -1.546 174.901 176.600 -0.254 0.000 0.932 74 K CA -0.539 55.605 56.287 -0.238 0.000 0.795 74 K CB 1.315 33.717 32.500 -0.164 0.000 1.159 74 K HN 0.628 nan 8.250 nan 0.000 0.424 75 I N 3.337 123.726 120.570 -0.302 0.000 2.362 75 I HA 0.261 4.428 4.170 -0.004 0.000 0.289 75 I C -0.384 175.546 176.117 -0.312 0.000 0.994 75 I CA -0.930 60.114 61.300 -0.428 0.000 1.158 75 I CB 1.597 39.292 38.000 -0.509 0.000 1.315 75 I HN 0.416 nan 8.210 nan 0.000 0.451 76 N N 4.239 122.755 118.700 -0.306 0.000 2.426 76 N HA 0.162 4.900 4.740 -0.004 0.000 0.275 76 N C -0.241 175.157 175.510 -0.187 0.000 1.019 76 N CA -0.007 52.922 53.050 -0.201 0.000 0.941 76 N CB 1.706 40.101 38.487 -0.153 0.000 1.123 76 N HN 0.572 nan 8.380 nan 0.000 0.486 77 S N 1.140 116.759 115.700 -0.136 0.000 3.436 77 S HA -0.216 4.251 4.470 -0.004 0.000 0.393 77 S C 0.235 174.765 174.600 -0.118 0.000 0.914 77 S CA 0.014 58.151 58.200 -0.105 0.000 1.317 77 S CB -1.120 62.032 63.200 -0.080 0.000 0.920 77 S HN 0.546 nan 8.310 nan 0.000 0.564 78 L N 2.591 123.739 121.223 -0.124 0.000 2.601 78 L HA 0.056 4.394 4.340 -0.004 0.000 0.277 78 L C 0.772 177.616 176.870 -0.044 0.000 1.219 78 L CA 0.866 55.640 54.840 -0.111 0.000 0.915 78 L CB 0.414 42.422 42.059 -0.084 0.000 1.160 78 L HN 0.503 nan 8.230 nan 0.000 0.494 79 Q N 2.663 122.454 119.800 -0.015 0.000 2.221 79 Q HA 0.116 4.454 4.340 -0.004 0.000 0.242 79 Q C 1.023 177.072 176.000 0.081 0.000 0.940 79 Q CA -0.158 55.662 55.803 0.029 0.000 0.896 79 Q CB 1.783 30.545 28.738 0.041 0.000 1.226 79 Q HN 0.847 nan 8.270 nan 0.000 0.463 80 S N 1.273 117.015 115.700 0.070 0.000 2.392 80 S HA -0.229 4.239 4.470 -0.004 0.000 0.232 80 S C 1.500 176.231 174.600 0.217 0.000 1.041 80 S CA 2.232 60.486 58.200 0.089 0.000 1.026 80 S CB -0.102 63.116 63.200 0.029 0.000 0.845 80 S HN 0.703 nan 8.310 nan 0.000 0.465 81 E N 0.091 120.422 120.200 0.217 0.000 2.265 81 E HA -0.162 4.186 4.350 -0.004 0.000 0.196 81 E C 0.670 177.446 176.600 0.293 0.000 0.996 81 E CA 1.286 57.861 56.400 0.292 0.000 0.832 81 E CB -0.455 29.357 29.700 0.186 0.000 0.756 81 E HN 0.460 nan 8.360 nan 0.000 0.491 82 D N 1.337 121.909 120.400 0.287 0.000 2.371 82 D HA -0.006 4.631 4.640 -0.004 0.000 0.234 82 D C 0.380 176.884 176.300 0.340 0.000 1.049 82 D CA 0.185 54.389 54.000 0.341 0.000 0.907 82 D CB -0.610 40.379 40.800 0.314 0.000 0.891 82 D HN 0.340 nan 8.370 nan 0.000 0.531 83 F N 0.505 120.557 119.950 0.170 0.000 2.506 83 F HA 0.468 4.994 4.527 -0.003 0.000 0.351 83 F C 0.902 176.767 175.800 0.108 0.000 1.136 83 F CA -0.144 57.944 58.000 0.145 0.000 1.298 83 F CB 0.787 39.831 39.000 0.074 0.000 1.145 83 F HN 0.009 nan 8.300 nan 0.000 0.593 84 G N 1.781 110.549 108.800 -0.053 0.000 2.350 84 G HA2 0.340 4.298 3.960 -0.004 0.000 0.282 84 G HA3 0.340 4.298 3.960 -0.004 0.000 0.282 84 G C -1.552 173.291 174.900 -0.095 0.000 1.314 84 G CA -0.598 44.345 45.100 -0.262 0.000 0.915 84 G HN 0.835 nan 8.290 nan 0.000 0.499 85 T N 0.589 115.018 114.554 -0.208 0.000 2.797 85 T HA 0.623 4.970 4.350 -0.004 0.000 0.279 85 T C -1.270 173.206 174.700 -0.374 0.000 0.991 85 T CA -0.048 61.933 62.100 -0.198 0.000 0.979 85 T CB 1.244 69.995 68.868 -0.196 0.000 0.943 85 T HN 0.402 nan 8.240 nan 0.000 0.444 86 Y N 1.973 122.162 120.300 -0.185 0.000 2.331 86 Y HA 0.515 5.063 4.550 -0.004 0.000 0.338 86 Y C -0.394 175.469 175.900 -0.063 0.000 0.992 86 Y CA -0.840 57.260 58.100 -0.000 0.000 1.121 86 Y CB 0.904 39.426 38.460 0.105 0.000 1.184 86 Y HN 0.601 nan 8.280 nan 0.000 0.469 87 Y N 1.843 122.412 120.300 0.448 0.000 2.485 87 Y HA 0.579 5.127 4.550 -0.004 0.000 0.345 87 Y C 0.065 176.239 175.900 0.458 0.000 0.998 87 Y CA -1.233 57.121 58.100 0.424 0.000 1.059 87 Y CB 1.552 40.210 38.460 0.329 0.000 1.234 87 Y HN 0.713 nan 8.280 nan 0.000 0.461 88 c N 1.552 120.366 118.600 0.356 0.000 2.529 88 c HA 0.829 5.397 4.570 -0.004 0.000 0.329 88 c C -0.843 173.246 174.090 -0.001 0.000 1.194 88 c CA -0.568 55.658 56.329 -0.172 0.000 1.779 88 c CB 1.401 43.344 42.510 -0.946 0.000 2.322 88 c HN 0.926 nan 8.230 nan 0.000 0.500 89 Q N 1.171 120.839 119.800 -0.219 0.000 2.359 89 Q HA 0.488 4.825 4.340 -0.004 0.000 0.274 89 Q C -1.216 174.444 176.000 -0.568 0.000 1.074 89 Q CA -0.262 55.306 55.803 -0.392 0.000 0.810 89 Q CB 1.972 30.446 28.738 -0.439 0.000 1.342 89 Q HN 1.061 nan 8.270 nan 0.000 0.427 90 H N 0.628 119.363 119.070 -0.558 0.000 2.525 90 H HA 0.585 5.138 4.556 -0.004 0.000 0.340 90 H C -1.049 173.865 175.328 -0.691 0.000 1.168 90 H CA -0.666 54.944 56.048 -0.730 0.000 1.247 90 H CB 0.684 30.229 29.762 -0.361 0.000 1.568 90 H HN 0.508 nan 8.280 nan 0.000 0.536 91 F N 0.413 120.240 119.950 -0.205 0.000 2.576 91 F HA 0.196 4.721 4.527 -0.004 0.000 0.365 91 F C -1.003 174.692 175.800 -0.174 0.000 1.506 91 F CA -1.147 56.347 58.000 -0.845 0.000 1.113 91 F CB 0.180 38.356 39.000 -1.373 0.000 1.293 91 F HN 0.568 nan 8.300 nan 0.000 0.540 92 W N 3.059 124.549 121.300 0.317 0.000 2.243 92 W HA 0.548 5.206 4.660 -0.004 0.000 0.331 92 W C 0.129 176.881 176.519 0.388 0.000 0.895 92 W CA -0.607 56.896 57.345 0.262 0.000 1.580 92 W CB 0.996 30.645 29.460 0.315 0.000 1.568 92 W HN 0.622 nan 8.180 nan 0.000 0.372 93 G N 2.345 111.221 108.800 0.126 0.000 3.019 93 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.686 93 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.686 93 G C -0.398 174.609 174.900 0.179 0.000 1.056 93 G CA -0.755 44.347 45.100 0.003 0.000 0.774 93 G HN 0.370 nan 8.290 nan 0.000 0.583 94 T N 4.567 119.024 114.554 -0.162 0.000 2.916 94 T HA 0.486 4.834 4.350 -0.004 0.000 0.303 94 T C -1.045 173.478 174.700 -0.296 0.000 1.025 94 T CA 0.244 62.070 62.100 -0.457 0.000 1.142 94 T CB 0.587 69.149 68.868 -0.509 0.000 0.947 94 T HN 0.659 nan 8.240 nan 0.000 0.544 95 P HA 0.296 nan 4.420 nan 0.000 0.284 95 P C -0.813 176.348 177.300 -0.233 0.000 1.253 95 P CA -0.498 62.353 63.100 -0.414 0.000 0.800 95 P CB 0.425 31.892 31.700 -0.388 0.000 0.961 96 F N 1.496 121.269 119.950 -0.294 0.000 2.509 96 F HA 0.094 4.619 4.527 -0.004 0.000 0.350 96 F C 1.589 177.061 175.800 -0.547 0.000 1.220 96 F CA -0.684 57.003 58.000 -0.521 0.000 1.151 96 F CB 0.061 38.868 39.000 -0.322 0.000 1.379 96 F HN 0.233 nan 8.300 nan 0.000 0.610 97 T N -0.519 113.824 114.554 -0.352 0.000 2.882 97 T HA 0.429 4.777 4.350 -0.004 0.000 0.287 97 T C -0.457 174.120 174.700 -0.205 0.000 1.014 97 T CA -0.456 61.570 62.100 -0.122 0.000 1.049 97 T CB 1.232 70.146 68.868 0.077 0.000 1.001 97 T HN 0.179 nan 8.240 nan 0.000 0.525 98 F N -0.078 119.886 119.950 0.023 0.000 2.497 98 F HA 0.619 5.144 4.527 -0.003 0.000 0.331 98 F C 1.393 177.255 175.800 0.103 0.000 1.060 98 F CA -0.622 57.408 58.000 0.051 0.000 0.989 98 F CB 1.147 40.151 39.000 0.008 0.000 1.245 98 F HN 0.947 nan 8.300 nan 0.000 0.486 99 G N -0.160 108.861 108.800 0.368 0.000 2.636 99 G HA2 0.263 4.221 3.960 -0.004 0.000 0.246 99 G HA3 0.263 4.221 3.960 -0.004 0.000 0.246 99 G C 0.708 175.818 174.900 0.350 0.000 1.216 99 G CA 0.035 45.312 45.100 0.295 0.000 0.854 99 G HN 0.760 nan 8.290 nan 0.000 0.572 100 S N -0.611 115.239 115.700 0.250 0.000 2.522 100 S HA 0.382 4.849 4.470 -0.004 0.000 0.227 100 S C 1.220 175.957 174.600 0.229 0.000 0.986 100 S CA 0.679 59.014 58.200 0.225 0.000 0.929 100 S CB -0.456 62.834 63.200 0.151 0.000 0.769 100 S HN 2.410 nan 8.310 nan 0.000 0.529 101 G N -0.603 108.294 108.800 0.162 0.000 2.674 101 G HA2 0.113 4.071 3.960 -0.004 0.000 0.686 101 G HA3 0.113 4.071 3.960 -0.004 0.000 0.686 101 G C -0.761 174.112 174.900 -0.045 0.000 1.195 101 G CA -0.586 44.427 45.100 -0.145 0.000 0.776 101 G HN 0.381 nan 8.290 nan 0.000 0.654 102 T N 3.072 117.586 114.554 -0.067 0.000 2.815 102 T HA 0.494 4.842 4.350 -0.004 0.000 0.289 102 T C 0.083 174.813 174.700 0.051 0.000 1.000 102 T CA -0.664 61.461 62.100 0.042 0.000 0.958 102 T CB 1.511 70.443 68.868 0.107 0.000 0.944 102 T HN 0.517 nan 8.240 nan 0.000 0.442 103 K N 3.574 124.005 120.400 0.052 0.000 2.276 103 K HA 0.370 4.687 4.320 -0.004 0.000 0.285 103 K C -0.788 175.892 176.600 0.134 0.000 1.062 103 K CA -0.458 55.878 56.287 0.081 0.000 0.918 103 K CB 0.847 33.387 32.500 0.066 0.000 1.055 103 K HN 0.542 nan 8.250 nan 0.000 0.477 104 L N 3.790 125.132 121.223 0.198 0.000 2.305 104 L HA 0.305 4.643 4.340 -0.004 0.000 0.284 104 L C -0.076 176.942 176.870 0.247 0.000 1.013 104 L CA -0.235 54.737 54.840 0.220 0.000 0.819 104 L CB 1.111 43.351 42.059 0.301 0.000 1.227 104 L HN 0.611 nan 8.230 nan 0.000 0.417 105 E N 4.971 125.298 120.200 0.211 0.000 2.207 105 E HA 0.333 4.681 4.350 -0.004 0.000 0.270 105 E C -1.017 175.691 176.600 0.179 0.000 0.927 105 E CA -0.966 55.573 56.400 0.231 0.000 0.799 105 E CB 1.578 31.440 29.700 0.270 0.000 1.172 105 E HN 0.417 nan 8.360 nan 0.000 0.404 106 I N 3.455 124.101 120.570 0.127 0.000 2.416 106 I HA 0.119 4.287 4.170 -0.004 0.000 0.288 106 I C 0.468 176.582 176.117 -0.004 0.000 1.051 106 I CA -0.268 61.053 61.300 0.036 0.000 1.375 106 I CB 0.497 38.465 38.000 -0.054 0.000 1.407 106 I HN 0.491 nan 8.210 nan 0.000 0.516 107 K N 7.119 127.516 120.400 -0.004 0.000 2.270 107 K HA 0.339 4.657 4.320 -0.004 0.000 0.276 107 K C -0.279 176.183 176.600 -0.230 0.000 1.023 107 K CA -0.053 56.211 56.287 -0.040 0.000 0.955 107 K CB 0.798 33.317 32.500 0.032 0.000 0.975 107 K HN 0.622 nan 8.250 nan 0.000 0.471 108 R N 1.656 121.878 120.500 -0.464 0.000 2.739 108 R HA 0.293 4.631 4.340 -0.004 0.000 0.271 108 R C -1.011 175.104 176.300 -0.309 0.000 1.010 108 R CA -0.653 55.143 56.100 -0.505 0.000 0.897 108 R CB 1.461 31.243 30.300 -0.862 0.000 1.236 108 R HN 0.962 nan 8.270 nan 0.000 0.466 109 S N 1.003 116.620 115.700 -0.137 0.000 2.579 109 S HA 0.135 4.602 4.470 -0.004 0.000 0.275 109 S C -0.190 174.481 174.600 0.118 0.000 1.345 109 S CA -0.699 57.508 58.200 0.010 0.000 1.031 109 S CB 0.721 63.928 63.200 0.012 0.000 0.892 109 S HN 0.429 nan 8.310 nan 0.000 0.529 110 D N 1.189 121.715 120.400 0.211 0.000 2.400 110 D HA 0.522 5.159 4.640 -0.004 0.000 0.238 110 D C -0.104 176.346 176.300 0.249 0.000 1.157 110 D CA 0.660 54.843 54.000 0.306 0.000 0.889 110 D CB 0.818 41.756 40.800 0.229 0.000 1.199 110 D HN 0.891 nan 8.370 nan 0.000 0.436 111 A N 0.692 123.705 122.820 0.322 0.000 2.465 111 A HA 0.638 4.956 4.320 -0.004 0.000 0.292 111 A C -0.532 177.203 177.584 0.251 0.000 1.041 111 A CA -0.651 51.526 52.037 0.233 0.000 0.718 111 A CB 1.263 20.373 19.000 0.182 0.000 1.266 111 A HN 0.544 nan 8.150 nan 0.000 0.403 112 A N 3.775 126.706 122.820 0.185 0.000 2.407 112 A HA 0.704 5.022 4.320 -0.004 0.000 0.248 112 A C -2.185 175.456 177.584 0.095 0.000 1.082 112 A CA -1.089 51.033 52.037 0.142 0.000 0.785 112 A CB -0.386 18.681 19.000 0.112 0.000 1.020 112 A HN 0.587 nan 8.150 nan 0.000 0.489 113 P HA 0.228 nan 4.420 nan 0.000 0.275 113 P C -0.588 176.752 177.300 0.066 0.000 1.228 113 P CA 0.002 63.151 63.100 0.081 0.000 0.786 113 P CB 0.728 32.345 31.700 -0.139 0.000 0.927 114 T N 1.927 116.543 114.554 0.103 0.000 2.781 114 T HA 0.282 4.630 4.350 -0.004 0.000 0.305 114 T C 0.164 174.916 174.700 0.086 0.000 1.001 114 T CA -0.334 61.812 62.100 0.076 0.000 0.950 114 T CB 0.139 69.052 68.868 0.075 0.000 0.955 114 T HN 0.076 nan 8.240 nan 0.000 0.471 115 V N 4.001 123.943 119.914 0.047 0.000 2.465 115 V HA 0.502 4.619 4.120 -0.004 0.000 0.279 115 V C 0.156 176.269 176.094 0.032 0.000 1.045 115 V CA -0.515 61.807 62.300 0.037 0.000 0.938 115 V CB 1.418 33.222 31.823 -0.032 0.000 0.986 115 V HN 0.947 nan 8.190 nan 0.000 0.467 116 S N 5.346 121.091 115.700 0.075 0.000 2.557 116 S HA 0.721 5.188 4.470 -0.004 0.000 0.291 116 S C -0.656 173.861 174.600 -0.139 0.000 1.116 116 S CA -0.475 57.701 58.200 -0.041 0.000 0.992 116 S CB 2.048 65.300 63.200 0.087 0.000 1.028 116 S HN 0.566 nan 8.310 nan 0.000 0.484 117 I N 2.034 122.399 120.570 -0.341 0.000 2.607 117 I HA 0.746 4.913 4.170 -0.004 0.000 0.305 117 I C -1.782 173.984 176.117 -0.585 0.000 0.995 117 I CA -0.935 60.256 61.300 -0.181 0.000 1.148 117 I CB 0.870 38.926 38.000 0.094 0.000 1.323 117 I HN 0.616 nan 8.210 nan 0.000 0.461 118 F N 6.479 126.430 119.950 0.002 0.000 2.574 118 F HA 0.539 5.106 4.527 0.066 0.000 0.313 118 F C -2.347 173.170 175.800 -0.471 0.000 1.130 118 F CA -1.723 56.138 58.000 -0.231 0.000 0.936 118 F CB 1.787 40.670 39.000 -0.195 0.000 1.219 118 F HN 0.277 nan 8.300 nan 0.000 0.445 119 P HA 0.257 nan 4.420 nan 0.000 0.278 119 P C -2.695 174.377 177.300 -0.379 0.000 1.238 119 P CA -1.741 60.817 63.100 -0.904 0.000 0.794 119 P CB 0.418 31.540 31.700 -0.963 0.000 0.955 120 P HA -0.054 nan 4.420 nan 0.000 0.261 120 P C 0.534 177.691 177.300 -0.239 0.000 1.165 120 P CA 0.715 63.574 63.100 -0.400 0.000 0.759 120 P CB 0.091 31.342 31.700 -0.749 0.000 0.772 121 S N 2.813 118.412 115.700 -0.169 0.000 2.573 121 S HA 0.213 4.681 4.470 -0.004 0.000 0.277 121 S C 1.644 176.201 174.600 -0.071 0.000 1.346 121 S CA 0.080 58.219 58.200 -0.102 0.000 1.034 121 S CB 0.230 63.379 63.200 -0.086 0.000 0.879 121 S HN 0.460 nan 8.310 nan 0.000 0.528 122 A N 4.479 127.275 122.820 -0.040 0.000 1.933 122 A HA 0.071 4.389 4.320 -0.004 0.000 0.218 122 A C 2.387 179.960 177.584 -0.017 0.000 1.175 122 A CA 1.885 53.913 52.037 -0.015 0.000 0.628 122 A CB -1.413 17.585 19.000 -0.004 0.000 0.814 122 A HN 1.185 nan 8.150 nan 0.000 0.444 123 A N -0.968 121.836 122.820 -0.025 0.000 1.933 123 A HA -0.227 4.091 4.320 -0.004 0.000 0.218 123 A C 2.169 179.735 177.584 -0.030 0.000 1.175 123 A CA 1.757 53.780 52.037 -0.024 0.000 0.628 123 A CB -0.525 18.460 19.000 -0.026 0.000 0.814 123 A HN 0.647 nan 8.150 nan 0.000 0.444 124 Q N -0.597 119.174 119.800 -0.048 0.000 2.230 124 Q HA -0.023 4.314 4.340 -0.004 0.000 0.202 124 Q C 1.846 177.819 176.000 -0.046 0.000 0.963 124 Q CA 0.823 56.592 55.803 -0.058 0.000 0.866 124 Q CB -0.155 28.527 28.738 -0.093 0.000 0.931 124 Q HN 0.727 nan 8.270 nan 0.000 0.452 125 L N -0.340 120.864 121.223 -0.032 0.000 2.109 125 L HA -0.070 4.268 4.340 -0.004 0.000 0.207 125 L C 2.033 178.909 176.870 0.010 0.000 1.086 125 L CA 0.716 55.557 54.840 0.002 0.000 0.760 125 L CB -0.156 41.923 42.059 0.033 0.000 0.910 125 L HN 0.021 nan 8.230 nan 0.000 0.437 126 S N -1.151 114.551 115.700 0.003 0.000 2.723 126 S HA -0.069 4.399 4.470 -0.004 0.000 0.231 126 S C 1.602 176.202 174.600 -0.001 0.000 0.967 126 S CA 0.642 58.844 58.200 0.004 0.000 0.958 126 S CB -0.050 63.151 63.200 0.001 0.000 0.778 126 S HN 0.271 nan 8.310 nan 0.000 0.537 127 S N -0.557 115.139 115.700 -0.006 0.000 2.787 127 S HA 0.417 4.885 4.470 -0.004 0.000 0.255 127 S C 1.076 175.672 174.600 -0.007 0.000 1.051 127 S CA 0.435 58.629 58.200 -0.009 0.000 1.124 127 S CB 0.305 63.494 63.200 -0.018 0.000 1.104 127 S HN 0.635 nan 8.310 nan 0.000 0.623 128 G N 1.079 109.880 108.800 0.000 0.000 2.143 128 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.248 128 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.248 128 G C 0.209 175.108 174.900 -0.002 0.000 0.991 128 G CA 0.020 45.124 45.100 0.008 0.000 0.689 128 G HN 0.893 nan 8.290 nan 0.000 0.522 129 G N -0.988 107.799 108.800 -0.021 0.000 2.452 129 G HA2 0.748 4.706 3.960 -0.004 0.000 0.324 129 G HA3 0.748 4.706 3.960 -0.004 0.000 0.324 129 G C 0.026 174.871 174.900 -0.092 0.000 1.214 129 G CA -0.047 45.024 45.100 -0.048 0.000 0.947 129 G HN 1.337 nan 8.290 nan 0.000 0.478 130 G N 0.276 109.004 108.800 -0.120 0.000 3.164 130 G HA2 0.469 4.426 3.960 -0.004 0.000 0.312 130 G HA3 0.469 4.426 3.960 -0.004 0.000 0.312 130 G C -0.668 174.078 174.900 -0.258 0.000 1.530 130 G CA -0.152 44.803 45.100 -0.242 0.000 1.079 130 G HN 0.615 nan 8.290 nan 0.000 0.527 131 S N 0.509 116.042 115.700 -0.278 0.000 2.449 131 S HA 0.595 5.063 4.470 -0.004 0.000 0.310 131 S C -0.043 174.391 174.600 -0.277 0.000 1.096 131 S CA -0.439 57.612 58.200 -0.247 0.000 1.095 131 S CB 1.749 64.844 63.200 -0.175 0.000 1.007 131 S HN 0.429 nan 8.310 nan 0.000 0.474 132 V N 4.576 124.317 119.914 -0.288 0.000 2.384 132 V HA 0.499 4.617 4.120 -0.004 0.000 0.287 132 V C -0.294 175.777 176.094 -0.039 0.000 1.020 132 V CA -0.696 61.495 62.300 -0.182 0.000 0.850 132 V CB 1.374 33.047 31.823 -0.250 0.000 0.987 132 V HN 0.624 nan 8.190 nan 0.000 0.436 133 V N 3.785 123.744 119.914 0.074 0.000 2.483 133 V HA 0.475 4.593 4.120 -0.004 0.000 0.295 133 V C -0.154 176.034 176.094 0.156 0.000 1.035 133 V CA -0.439 61.866 62.300 0.008 0.000 0.896 133 V CB 1.788 33.415 31.823 -0.327 0.000 0.986 133 V HN 0.998 nan 8.190 nan 0.000 0.447 134 c N 6.121 124.770 118.600 0.081 0.000 2.396 134 c HA 0.737 5.304 4.570 -0.004 0.000 0.321 134 c C -0.875 173.173 174.090 -0.071 0.000 1.233 134 c CA -0.645 55.695 56.329 0.019 0.000 1.440 134 c CB 0.137 42.586 42.510 -0.102 0.000 2.110 134 c HN 0.682 nan 8.230 nan 0.000 0.473 135 F N 5.861 125.947 119.950 0.226 0.000 2.420 135 F HA 0.662 5.184 4.527 -0.009 0.000 0.342 135 F C -0.094 175.764 175.800 0.096 0.000 1.113 135 F CA -0.978 57.114 58.000 0.153 0.000 1.059 135 F CB 1.330 40.452 39.000 0.203 0.000 1.128 135 F HN 0.246 nan 8.300 nan 0.000 0.475 136 L N 4.873 126.274 121.223 0.297 0.000 2.324 136 L HA 0.420 4.757 4.340 -0.004 0.000 0.274 136 L C -0.618 176.471 176.870 0.364 0.000 1.012 136 L CA -0.431 54.540 54.840 0.218 0.000 0.859 136 L CB 0.558 42.649 42.059 0.053 0.000 1.224 136 L HN 0.398 nan 8.230 nan 0.000 0.429 137 N N 2.519 121.388 118.700 0.282 0.000 2.362 137 N HA 0.370 5.108 4.740 -0.004 0.000 0.298 137 N C -0.501 175.113 175.510 0.174 0.000 1.048 137 N CA -0.811 52.354 53.050 0.191 0.000 0.858 137 N CB 1.158 39.701 38.487 0.094 0.000 1.218 137 N HN 0.391 nan 8.380 nan 0.000 0.488 138 N N 0.107 118.820 118.700 0.023 0.000 2.641 138 N HA -0.208 4.529 4.740 -0.004 0.000 0.267 138 N C -1.320 174.225 175.510 0.059 0.000 1.087 138 N CA 0.683 53.711 53.050 -0.036 0.000 0.731 138 N CB -1.597 36.883 38.487 -0.011 0.000 0.886 138 N HN 0.502 nan 8.380 nan 0.000 0.547 139 F N -1.940 118.046 119.950 0.059 0.000 2.598 139 F HA 0.862 5.385 4.527 -0.006 0.000 0.327 139 F C -0.317 175.619 175.800 0.226 0.000 1.057 139 F CA -1.489 56.517 58.000 0.010 0.000 0.957 139 F CB 1.383 40.202 39.000 -0.303 0.000 1.278 139 F HN 0.041 nan 8.300 nan 0.000 0.484 140 Y N 1.968 122.487 120.300 0.366 0.000 2.482 140 Y HA 0.538 5.085 4.550 -0.005 0.000 0.334 140 Y C -2.905 173.347 175.900 0.587 0.000 1.091 140 Y CA -2.254 56.104 58.100 0.429 0.000 1.027 140 Y CB 2.549 41.149 38.460 0.234 0.000 1.306 140 Y HN 0.500 nan 8.280 nan 0.000 0.446 141 P HA 0.143 nan 4.420 nan 0.000 0.297 141 P C -0.014 177.280 177.300 -0.010 0.000 1.303 141 P CA -0.130 62.534 63.100 -0.726 0.000 0.753 141 P CB 1.341 32.693 31.700 -0.579 0.000 1.281 142 K N -0.356 119.874 120.400 -0.284 0.000 2.025 142 K HA -0.079 4.238 4.320 -0.004 0.000 0.207 142 K C 0.481 177.129 176.600 0.079 0.000 1.049 142 K CA 1.159 57.203 56.287 -0.405 0.000 0.933 142 K CB -0.545 31.374 32.500 -0.969 0.000 0.714 142 K HN 0.559 nan 8.250 nan 0.000 0.438 143 D N 1.026 121.429 120.400 0.004 0.000 2.382 143 D HA 0.073 4.711 4.640 -0.004 0.000 0.245 143 D C 0.034 176.505 176.300 0.286 0.000 1.120 143 D CA 0.062 54.128 54.000 0.110 0.000 0.890 143 D CB 1.307 42.094 40.800 -0.022 0.000 1.201 143 D HN -0.026 nan 8.370 nan 0.000 0.433 144 I N 1.172 121.957 120.570 0.359 0.000 2.743 144 I HA 0.137 4.305 4.170 -0.004 0.000 0.292 144 I C -1.644 174.545 176.117 0.120 0.000 1.343 144 I CA -0.614 60.787 61.300 0.169 0.000 1.038 144 I CB 2.173 40.099 38.000 -0.123 0.000 1.311 144 I HN 0.354 nan 8.210 nan 0.000 0.426 145 N N 5.604 124.315 118.700 0.018 0.000 2.421 145 N HA 0.575 5.312 4.740 -0.004 0.000 0.285 145 N C -0.847 174.616 175.510 -0.079 0.000 1.027 145 N CA -0.275 52.773 53.050 -0.004 0.000 0.918 145 N CB 2.502 40.987 38.487 -0.003 0.000 1.152 145 N HN 0.217 nan 8.380 nan 0.000 0.485 146 V N 2.045 121.907 119.914 -0.085 0.000 2.540 146 V HA 0.471 4.589 4.120 -0.004 0.000 0.302 146 V C -0.017 176.009 176.094 -0.113 0.000 1.035 146 V CA -0.781 61.425 62.300 -0.157 0.000 0.873 146 V CB 1.985 33.687 31.823 -0.200 0.000 0.992 146 V HN 0.440 nan 8.190 nan 0.000 0.428 147 K N 2.794 123.092 120.400 -0.171 0.000 2.371 147 K HA 0.509 4.826 4.320 -0.004 0.000 0.251 147 K C -1.637 174.854 176.600 -0.181 0.000 0.934 147 K CA -0.555 55.680 56.287 -0.086 0.000 0.798 147 K CB 2.867 35.341 32.500 -0.043 0.000 1.204 147 K HN 0.597 nan 8.250 nan 0.000 0.427 148 W N 1.491 122.779 121.300 -0.020 0.000 2.512 148 W HA 0.383 5.036 4.660 -0.011 0.000 0.335 148 W C -0.017 176.481 176.519 -0.035 0.000 1.088 148 W CA -0.463 56.871 57.345 -0.017 0.000 1.236 148 W CB 1.371 30.830 29.460 -0.002 0.000 1.307 148 W HN 0.180 nan 8.180 nan 0.000 0.567 149 K N 3.632 124.170 120.400 0.229 0.000 2.578 149 K HA 0.461 4.779 4.320 -0.004 0.000 0.250 149 K C -1.158 175.443 176.600 0.002 0.000 0.955 149 K CA -0.583 55.748 56.287 0.073 0.000 0.825 149 K CB 1.507 34.006 32.500 -0.002 0.000 1.151 149 K HN 0.338 nan 8.250 nan 0.000 0.432 150 I N 3.111 123.610 120.570 -0.117 0.000 2.354 150 I HA 0.131 4.299 4.170 -0.004 0.000 0.286 150 I C -0.435 175.463 176.117 -0.365 0.000 1.007 150 I CA -0.377 60.690 61.300 -0.387 0.000 1.167 150 I CB 1.383 39.098 38.000 -0.475 0.000 1.320 150 I HN 0.678 nan 8.210 nan 0.000 0.458 151 D N 5.151 125.344 120.400 -0.345 0.000 2.945 151 D HA -0.191 4.446 4.640 -0.004 0.000 0.225 151 D C 1.137 177.379 176.300 -0.095 0.000 1.158 151 D CA 1.755 55.660 54.000 -0.159 0.000 0.805 151 D CB -0.927 39.890 40.800 0.029 0.000 1.098 151 D HN 1.099 nan 8.370 nan 0.000 0.426 152 G N -1.218 107.520 108.800 -0.103 0.000 2.336 152 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.233 152 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.233 152 G C 0.559 175.428 174.900 -0.051 0.000 1.053 152 G CA 0.525 45.587 45.100 -0.063 0.000 0.625 152 G HN 1.367 nan 8.290 nan 0.000 0.511 153 A N 0.869 123.654 122.820 -0.058 0.000 2.409 153 A HA 0.584 4.902 4.320 -0.004 0.000 0.267 153 A C 0.412 177.970 177.584 -0.043 0.000 1.127 153 A CA 0.750 52.761 52.037 -0.044 0.000 0.795 153 A CB 0.329 19.307 19.000 -0.036 0.000 1.061 153 A HN 0.664 nan 8.150 nan 0.000 0.502 154 E N 1.394 121.585 120.200 -0.014 0.000 2.360 154 E HA 0.309 4.657 4.350 -0.004 0.000 0.269 154 E C 0.003 176.616 176.600 0.021 0.000 1.022 154 E CA -0.354 56.054 56.400 0.014 0.000 0.887 154 E CB 0.494 30.205 29.700 0.018 0.000 0.990 154 E HN 0.577 nan 8.360 nan 0.000 0.426 155 R N 2.067 122.604 120.500 0.062 0.000 2.532 155 R HA 0.511 4.849 4.340 -0.004 0.000 0.295 155 R C -0.181 176.169 176.300 0.083 0.000 0.968 155 R CA -0.118 56.012 56.100 0.050 0.000 0.916 155 R CB 1.641 31.959 30.300 0.031 0.000 1.124 155 R HN 0.500 nan 8.270 nan 0.000 0.463 156 G N 2.881 111.708 108.800 0.046 0.000 4.867 156 G HA2 0.097 4.055 3.960 -0.004 0.000 0.258 156 G HA3 0.097 4.055 3.960 -0.004 0.000 0.258 156 G C -0.607 174.309 174.900 0.026 0.000 0.999 156 G CA -0.343 44.790 45.100 0.054 0.000 0.797 156 G HN 0.531 nan 8.290 nan 0.000 0.505 157 N N 0.800 119.499 118.700 -0.002 0.000 2.219 157 N HA 0.081 4.819 4.740 -0.004 0.000 0.238 157 N C 1.718 177.212 175.510 -0.028 0.000 1.061 157 N CA 0.848 53.888 53.050 -0.017 0.000 1.162 157 N CB -0.147 38.322 38.487 -0.029 0.000 1.518 157 N HN 0.139 nan 8.380 nan 0.000 0.609 158 G N 1.310 110.072 108.800 -0.064 0.000 3.709 158 G HA2 0.283 4.240 3.960 -0.004 0.000 0.272 158 G HA3 0.283 4.240 3.960 -0.004 0.000 0.272 158 G C -0.318 174.522 174.900 -0.099 0.000 1.259 158 G CA -0.132 44.926 45.100 -0.070 0.000 1.512 158 G HN 0.151 nan 8.290 nan 0.000 0.625 159 V N 1.063 120.940 119.914 -0.062 0.000 2.465 159 V HA 0.688 4.806 4.120 -0.004 0.000 0.279 159 V C -0.555 175.557 176.094 0.031 0.000 1.045 159 V CA -0.647 61.639 62.300 -0.022 0.000 0.938 159 V CB 1.199 33.079 31.823 0.095 0.000 0.986 159 V HN 0.224 nan 8.190 nan 0.000 0.467 160 L N 6.772 128.017 121.223 0.036 0.000 2.410 160 L HA 0.646 4.984 4.340 -0.004 0.000 0.270 160 L C -0.801 176.099 176.870 0.051 0.000 0.983 160 L CA -0.693 54.175 54.840 0.046 0.000 0.822 160 L CB 2.379 44.456 42.059 0.031 0.000 1.285 160 L HN 0.599 nan 8.230 nan 0.000 0.409 161 N N 1.292 120.015 118.700 0.038 0.000 2.314 161 N HA 0.429 5.166 4.740 -0.004 0.000 0.304 161 N C -1.130 174.383 175.510 0.005 0.000 1.073 161 N CA -0.485 52.544 53.050 -0.035 0.000 0.822 161 N CB 2.370 40.743 38.487 -0.189 0.000 1.280 161 N HN 0.345 nan 8.380 nan 0.000 0.489 162 S N 0.975 116.669 115.700 -0.011 0.000 2.561 162 S HA 0.461 4.928 4.470 -0.004 0.000 0.303 162 S C -0.955 173.694 174.600 0.083 0.000 1.110 162 S CA -0.757 57.501 58.200 0.097 0.000 1.034 162 S CB 0.701 63.967 63.200 0.110 0.000 1.010 162 S HN 0.373 nan 8.310 nan 0.000 0.482 163 W N 2.744 124.115 121.300 0.118 0.000 2.332 163 W HA 0.358 5.019 4.660 0.002 0.000 0.351 163 W C 0.825 177.415 176.519 0.118 0.000 1.195 163 W CA -0.540 56.884 57.345 0.130 0.000 1.334 163 W CB 1.527 31.048 29.460 0.101 0.000 1.206 163 W HN 0.703 nan 8.180 nan 0.000 0.637 164 T N -1.100 113.685 114.554 0.385 0.000 2.944 164 T HA 0.445 4.792 4.350 -0.004 0.000 0.284 164 T C -0.004 174.879 174.700 0.305 0.000 1.010 164 T CA -0.704 61.548 62.100 0.255 0.000 1.025 164 T CB 1.433 70.385 68.868 0.140 0.000 1.079 164 T HN 0.203 nan 8.240 nan 0.000 0.516 165 S N 1.285 117.110 115.700 0.209 0.000 2.580 165 S HA 0.173 4.641 4.470 -0.004 0.000 0.274 165 S C 0.210 174.856 174.600 0.077 0.000 1.329 165 S CA -0.755 57.571 58.200 0.210 0.000 1.036 165 S CB 0.557 63.859 63.200 0.171 0.000 0.919 165 S HN 0.823 nan 8.310 nan 0.000 0.515 166 Q N 2.738 122.520 119.800 -0.031 0.000 2.262 166 Q HA -0.059 4.278 4.340 -0.004 0.000 0.298 166 Q C -0.097 175.664 176.000 -0.399 0.000 1.083 166 Q CA -0.021 55.471 55.803 -0.518 0.000 0.962 166 Q CB 0.259 28.646 28.738 -0.585 0.000 1.104 166 Q HN 0.696 nan 8.270 nan 0.000 0.376 167 D N 2.262 122.432 120.400 -0.384 0.000 2.344 167 D HA -0.019 4.619 4.640 -0.004 0.000 0.244 167 D C 0.491 176.521 176.300 -0.450 0.000 1.134 167 D CA 0.190 53.997 54.000 -0.321 0.000 0.930 167 D CB 1.180 41.857 40.800 -0.205 0.000 1.175 167 D HN 0.587 nan 8.370 nan 0.000 0.437 168 S N 1.026 116.489 115.700 -0.396 0.000 2.402 168 S HA -0.061 4.407 4.470 -0.004 0.000 0.229 168 S C 1.916 176.374 174.600 -0.237 0.000 1.021 168 S CA 0.709 58.671 58.200 -0.396 0.000 0.974 168 S CB -0.495 62.623 63.200 -0.136 0.000 0.800 168 S HN 0.681 nan 8.310 nan 0.000 0.484 169 A N 3.492 126.207 122.820 -0.175 0.000 1.819 169 A HA -0.083 4.235 4.320 -0.004 0.000 0.215 169 A C 1.887 179.385 177.584 -0.143 0.000 1.226 169 A CA 1.570 53.532 52.037 -0.125 0.000 0.608 169 A CB -0.914 18.030 19.000 -0.094 0.000 0.877 169 A HN 0.641 nan 8.150 nan 0.000 0.452 170 D N -1.644 118.663 120.400 -0.155 0.000 2.340 170 D HA 0.139 4.777 4.640 -0.004 0.000 0.217 170 D C 0.274 176.453 176.300 -0.203 0.000 1.081 170 D CA 0.834 54.745 54.000 -0.149 0.000 0.842 170 D CB -0.240 40.493 40.800 -0.111 0.000 0.934 170 D HN 0.200 nan 8.370 nan 0.000 0.511 171 S N -0.744 114.793 115.700 -0.271 0.000 3.521 171 S HA -0.182 4.285 4.470 -0.004 0.000 0.328 171 S C 0.611 174.990 174.600 -0.369 0.000 1.165 171 S CA 1.082 59.073 58.200 -0.348 0.000 0.941 171 S CB -2.540 60.471 63.200 -0.315 0.000 0.951 171 S HN 0.845 nan 8.310 nan 0.000 0.539 172 T N -1.705 112.653 114.554 -0.328 0.000 2.910 172 T HA 0.759 5.107 4.350 -0.004 0.000 0.279 172 T C -0.364 174.030 174.700 -0.511 0.000 0.989 172 T CA -0.627 61.309 62.100 -0.274 0.000 0.968 172 T CB 0.919 69.701 68.868 -0.143 0.000 1.135 172 T HN 0.137 nan 8.240 nan 0.000 0.562 173 Y N -0.779 119.332 120.300 -0.315 0.000 2.524 173 Y HA 0.670 5.217 4.550 -0.006 0.000 0.344 173 Y C 0.400 175.845 175.900 -0.758 0.000 1.012 173 Y CA -0.767 57.060 58.100 -0.455 0.000 1.068 173 Y CB 2.683 40.876 38.460 -0.446 0.000 1.249 173 Y HN 0.774 nan 8.280 nan 0.000 0.468 174 S N 2.967 118.563 115.700 -0.172 0.000 2.599 174 S HA 0.730 5.198 4.470 -0.004 0.000 0.287 174 S C -1.346 173.343 174.600 0.149 0.000 1.105 174 S CA -0.858 57.311 58.200 -0.051 0.000 0.899 174 S CB 1.891 65.083 63.200 -0.013 0.000 1.100 174 S HN 0.625 nan 8.310 nan 0.000 0.482 175 M N 2.555 122.281 119.600 0.209 0.000 2.413 175 M HA 0.421 4.899 4.480 -0.004 0.000 0.287 175 M C -1.508 174.850 176.300 0.098 0.000 1.186 175 M CA -0.418 54.889 55.300 0.012 0.000 0.927 175 M CB 2.089 34.523 32.600 -0.276 0.000 1.715 175 M HN 0.812 nan 8.290 nan 0.000 0.478 176 S N 2.013 117.760 115.700 0.078 0.000 2.537 176 S HA 0.770 5.238 4.470 -0.004 0.000 0.301 176 S C -0.826 173.800 174.600 0.043 0.000 1.092 176 S CA -0.624 57.687 58.200 0.184 0.000 1.048 176 S CB 2.029 65.424 63.200 0.325 0.000 1.053 176 S HN 0.658 nan 8.310 nan 0.000 0.501 177 S N 1.012 116.757 115.700 0.075 0.000 2.532 177 S HA 0.715 5.183 4.470 -0.004 0.000 0.299 177 S C -1.225 173.544 174.600 0.282 0.000 1.105 177 S CA -0.455 57.842 58.200 0.161 0.000 1.018 177 S CB 1.221 64.519 63.200 0.163 0.000 1.021 177 S HN 0.829 nan 8.310 nan 0.000 0.483 178 T N 4.969 119.638 114.554 0.191 0.000 2.906 178 T HA 0.345 4.693 4.350 -0.004 0.000 0.302 178 T C -0.995 173.610 174.700 -0.158 0.000 1.002 178 T CA -0.387 61.732 62.100 0.031 0.000 0.988 178 T CB 0.929 69.783 68.868 -0.023 0.000 0.972 178 T HN 0.535 nan 8.240 nan 0.000 0.447 179 L N 4.051 124.988 121.223 -0.477 0.000 2.261 179 L HA 0.550 4.887 4.340 -0.004 0.000 0.289 179 L C 0.294 176.932 176.870 -0.387 0.000 1.059 179 L CA 0.269 54.719 54.840 -0.650 0.000 0.816 179 L CB 0.847 42.133 42.059 -1.289 0.000 1.191 179 L HN 0.603 nan 8.230 nan 0.000 0.431 180 T N 3.988 118.393 114.554 -0.247 0.000 2.801 180 T HA 0.614 4.961 4.350 -0.004 0.000 0.306 180 T C -0.158 174.463 174.700 -0.132 0.000 1.020 180 T CA -0.144 61.854 62.100 -0.170 0.000 0.948 180 T CB -0.012 68.787 68.868 -0.115 0.000 0.962 180 T HN 0.826 nan 8.240 nan 0.000 0.465 181 S N 3.029 118.657 115.700 -0.119 0.000 2.726 181 S HA 0.654 5.121 4.470 -0.004 0.000 0.308 181 S C 1.776 176.366 174.600 -0.017 0.000 1.115 181 S CA -0.362 57.806 58.200 -0.054 0.000 0.965 181 S CB 1.011 64.199 63.200 -0.020 0.000 1.145 181 S HN 0.690 nan 8.310 nan 0.000 0.532 182 G N 0.303 109.115 108.800 0.020 0.000 2.606 182 G HA2 0.092 4.050 3.960 -0.004 0.000 0.223 182 G HA3 0.092 4.050 3.960 -0.004 0.000 0.223 182 G C 1.275 176.197 174.900 0.036 0.000 1.106 182 G CA 1.149 46.268 45.100 0.030 0.000 0.745 182 G HN 2.104 nan 8.290 nan 0.000 0.597 183 G N -0.296 108.542 108.800 0.064 0.000 2.383 183 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.229 183 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.229 183 G C 1.068 176.047 174.900 0.132 0.000 1.089 183 G CA 1.051 46.197 45.100 0.077 0.000 0.640 183 G HN 0.495 nan 8.290 nan 0.000 0.510 184 D N 0.504 120.963 120.400 0.098 0.000 2.240 184 D HA 0.139 4.776 4.640 -0.004 0.000 0.206 184 D C 2.036 178.403 176.300 0.112 0.000 0.963 184 D CA 1.271 55.324 54.000 0.090 0.000 0.863 184 D CB -0.048 40.785 40.800 0.055 0.000 0.973 184 D HN 0.590 nan 8.370 nan 0.000 0.501 185 E N -1.159 119.119 120.200 0.130 0.000 2.268 185 E HA -0.191 4.156 4.350 -0.004 0.000 0.195 185 E C 1.655 178.415 176.600 0.266 0.000 0.995 185 E CA 0.474 56.971 56.400 0.162 0.000 0.836 185 E CB -0.082 29.694 29.700 0.127 0.000 0.763 185 E HN 0.462 nan 8.360 nan 0.000 0.491 186 Y N 0.860 121.241 120.300 0.135 0.000 2.220 186 Y HA -0.052 4.490 4.550 -0.013 0.000 0.291 186 Y C 1.688 177.733 175.900 0.242 0.000 1.129 186 Y CA 1.408 59.625 58.100 0.195 0.000 1.161 186 Y CB 0.270 38.770 38.460 0.067 0.000 0.997 186 Y HN -0.002 nan 8.280 nan 0.000 0.522 187 E N 0.111 120.314 120.200 0.005 0.000 2.482 187 E HA -0.084 4.263 4.350 -0.004 0.000 0.196 187 E C 1.542 178.098 176.600 -0.073 0.000 1.047 187 E CA 0.165 56.502 56.400 -0.106 0.000 0.869 187 E CB 0.068 29.761 29.700 -0.012 0.000 0.836 187 E HN 0.506 nan 8.360 nan 0.000 0.520 188 R N 0.066 120.553 120.500 -0.022 0.000 2.310 188 R HA 0.109 4.447 4.340 -0.004 0.000 0.202 188 R C 0.362 176.425 176.300 -0.394 0.000 0.933 188 R CA 0.402 56.416 56.100 -0.144 0.000 1.054 188 R CB 0.209 30.447 30.300 -0.103 0.000 0.985 188 R HN 0.152 nan 8.270 nan 0.000 0.489 189 H N -1.403 117.615 119.070 -0.088 0.000 2.966 189 H HA 0.156 4.708 4.556 -0.005 0.000 0.330 189 H C 0.135 175.367 175.328 -0.159 0.000 1.292 189 H CA -0.698 55.256 56.048 -0.157 0.000 1.127 189 H CB 1.565 31.170 29.762 -0.262 0.000 1.863 189 H HN -0.021 nan 8.280 nan 0.000 0.543 190 N N -0.528 118.126 118.700 -0.077 0.000 2.149 190 N HA -0.067 4.671 4.740 -0.004 0.000 0.229 190 N C -0.265 175.186 175.510 -0.098 0.000 1.284 190 N CA 0.025 53.070 53.050 -0.008 0.000 0.864 190 N CB 0.663 39.153 38.487 0.005 0.000 1.169 190 N HN 0.236 nan 8.380 nan 0.000 0.478 191 S N 0.469 115.973 115.700 -0.327 0.000 2.411 191 S HA 0.455 4.923 4.470 -0.004 0.000 0.294 191 S C -1.585 172.658 174.600 -0.595 0.000 1.115 191 S CA -0.439 57.569 58.200 -0.320 0.000 1.071 191 S CB -0.274 62.809 63.200 -0.196 0.000 0.967 191 S HN 0.221 nan 8.310 nan 0.000 0.488 192 Y N 2.799 122.868 120.300 -0.384 0.000 2.331 192 Y HA 0.435 4.977 4.550 -0.014 0.000 0.334 192 Y C 0.429 176.174 175.900 -0.258 0.000 0.960 192 Y CA -0.705 57.155 58.100 -0.400 0.000 1.130 192 Y CB 2.320 40.285 38.460 -0.824 0.000 1.164 192 Y HN 0.520 nan 8.280 nan 0.000 0.458 193 T N 1.612 116.208 114.554 0.069 0.000 2.861 193 T HA 0.368 4.716 4.350 -0.004 0.000 0.287 193 T C -1.314 173.336 174.700 -0.082 0.000 1.003 193 T CA -0.651 61.447 62.100 -0.003 0.000 0.977 193 T CB 1.453 70.293 68.868 -0.046 0.000 0.996 193 T HN 0.697 nan 8.240 nan 0.000 0.448 194 c N 3.199 121.638 118.600 -0.269 0.000 2.293 194 c HA 0.496 5.063 4.570 -0.004 0.000 0.323 194 c C -0.124 173.736 174.090 -0.382 0.000 1.240 194 c CA -0.462 55.499 56.329 -0.612 0.000 1.497 194 c CB -0.729 41.373 42.510 -0.681 0.000 2.171 194 c HN 0.949 nan 8.230 nan 0.000 0.465 195 E N 3.831 123.811 120.200 -0.365 0.000 2.073 195 E HA 0.521 4.869 4.350 -0.004 0.000 0.269 195 E C -0.411 176.061 176.600 -0.213 0.000 0.917 195 E CA -0.108 56.159 56.400 -0.222 0.000 0.757 195 E CB 1.503 31.113 29.700 -0.150 0.000 1.111 195 E HN 0.830 nan 8.360 nan 0.000 0.410 196 A N 3.266 125.977 122.820 -0.180 0.000 2.260 196 A HA 0.450 4.768 4.320 -0.004 0.000 0.314 196 A C -0.217 177.303 177.584 -0.107 0.000 1.257 196 A CA -0.448 51.489 52.037 -0.166 0.000 0.871 196 A CB 0.877 19.765 19.000 -0.187 0.000 1.166 196 A HN 0.441 nan 8.150 nan 0.000 0.522 197 T N 2.563 117.066 114.554 -0.084 0.000 2.786 197 T HA 0.521 4.869 4.350 -0.004 0.000 0.283 197 T C -0.789 173.912 174.700 0.002 0.000 0.992 197 T CA -0.038 62.039 62.100 -0.038 0.000 0.954 197 T CB 0.536 69.383 68.868 -0.036 0.000 0.934 197 T HN 0.779 nan 8.240 nan 0.000 0.440 198 H N 1.208 120.219 119.070 -0.099 0.000 2.747 198 H HA 0.434 4.988 4.556 -0.003 0.000 0.371 198 H C 1.161 176.467 175.328 -0.037 0.000 1.161 198 H CA -0.977 55.015 56.048 -0.094 0.000 1.167 198 H CB 1.645 31.325 29.762 -0.137 0.000 1.732 198 H HN 0.499 nan 8.280 nan 0.000 0.544 199 K N 0.736 120.732 120.400 -0.674 0.000 2.117 199 K HA -0.266 4.052 4.320 -0.004 0.000 0.215 199 K C 1.330 177.801 176.600 -0.216 0.000 1.053 199 K CA 2.798 58.821 56.287 -0.439 0.000 0.935 199 K CB -0.519 31.677 32.500 -0.507 0.000 0.719 199 K HN 0.831 nan 8.250 nan 0.000 0.460 200 T N -1.956 112.516 114.554 -0.137 0.000 2.869 200 T HA -0.093 4.254 4.350 -0.004 0.000 0.270 200 T C 1.083 175.809 174.700 0.043 0.000 1.082 200 T CA 1.103 63.240 62.100 0.062 0.000 1.123 200 T CB -0.112 68.891 68.868 0.226 0.000 0.856 200 T HN 0.203 nan 8.240 nan 0.000 0.499 201 S N -0.395 115.320 115.700 0.025 0.000 2.541 201 S HA 0.480 4.947 4.470 -0.004 0.000 0.271 201 S C 0.966 175.564 174.600 -0.005 0.000 1.133 201 S CA -0.089 58.120 58.200 0.014 0.000 0.876 201 S CB 1.717 64.933 63.200 0.027 0.000 1.105 201 S HN 0.382 nan 8.310 nan 0.000 0.470 202 T N 0.560 115.109 114.554 -0.008 0.000 2.942 202 T HA 0.132 4.479 4.350 -0.004 0.000 0.265 202 T C 0.880 175.573 174.700 -0.012 0.000 1.062 202 T CA 0.554 62.647 62.100 -0.013 0.000 1.139 202 T CB -0.372 68.489 68.868 -0.011 0.000 0.883 202 T HN 0.404 nan 8.240 nan 0.000 0.468 203 S N 4.435 120.131 115.700 -0.007 0.000 2.457 203 S HA 0.259 4.727 4.470 -0.004 0.000 0.294 203 S C -2.212 172.379 174.600 -0.014 0.000 1.201 203 S CA -1.082 57.112 58.200 -0.010 0.000 1.112 203 S CB 0.211 63.407 63.200 -0.006 0.000 1.018 203 S HN 0.433 nan 8.310 nan 0.000 0.511 204 P HA 0.111 nan 4.420 nan 0.000 0.268 204 P C -0.258 177.018 177.300 -0.041 0.000 1.204 204 P CA -0.301 62.777 63.100 -0.037 0.000 0.768 204 P CB 0.343 32.014 31.700 -0.048 0.000 0.842 205 I N 3.830 124.371 120.570 -0.048 0.000 2.517 205 I HA 0.025 4.193 4.170 -0.004 0.000 0.285 205 I C 0.927 177.000 176.117 -0.073 0.000 1.106 205 I CA -0.226 61.044 61.300 -0.050 0.000 1.402 205 I CB 0.468 38.438 38.000 -0.049 0.000 1.399 205 I HN 0.151 nan 8.210 nan 0.000 0.535 206 V N 5.094 124.971 119.914 -0.061 0.000 2.398 206 V HA 0.596 4.713 4.120 -0.004 0.000 0.286 206 V C -0.224 175.833 176.094 -0.061 0.000 1.026 206 V CA -0.728 61.529 62.300 -0.072 0.000 0.868 206 V CB 1.821 33.610 31.823 -0.057 0.000 0.982 206 V HN 0.592 nan 8.190 nan 0.000 0.443 207 K N 3.503 123.857 120.400 -0.076 0.000 2.378 207 K HA 0.767 5.085 4.320 -0.004 0.000 0.252 207 K C -0.717 175.869 176.600 -0.022 0.000 0.931 207 K CA -0.251 56.008 56.287 -0.047 0.000 0.794 207 K CB 2.416 34.882 32.500 -0.057 0.000 1.181 207 K HN 1.103 nan 8.250 nan 0.000 0.425 208 S N 1.091 116.807 115.700 0.026 0.000 2.579 208 S HA 0.793 5.261 4.470 -0.004 0.000 0.272 208 S C -0.856 173.843 174.600 0.165 0.000 1.141 208 S CA -0.999 57.231 58.200 0.050 0.000 0.843 208 S CB 1.169 64.360 63.200 -0.014 0.000 1.122 208 S HN 0.500 nan 8.310 nan 0.000 0.468 209 F N -0.760 119.255 119.950 0.108 0.000 2.613 209 F HA 0.808 5.311 4.527 -0.039 0.000 0.314 209 F C -1.209 174.695 175.800 0.173 0.000 1.075 209 F CA -1.085 56.982 58.000 0.110 0.000 0.945 209 F CB 1.031 40.086 39.000 0.092 0.000 1.310 209 F HN 0.440 nan 8.300 nan 0.000 0.467 210 N N 2.132 121.009 118.700 0.295 0.000 2.421 210 N HA 0.324 5.062 4.740 -0.004 0.000 0.285 210 N C 0.637 176.385 175.510 0.397 0.000 1.027 210 N CA -0.741 52.443 53.050 0.223 0.000 0.918 210 N CB 2.131 40.693 38.487 0.125 0.000 1.152 210 N HN 0.848 nan 8.380 nan 0.000 0.485 211 R N 2.084 122.810 120.500 0.376 0.000 2.061 211 R HA 0.032 4.370 4.340 -0.004 0.000 0.230 211 R C 0.359 176.770 176.300 0.185 0.000 1.140 211 R CA 1.099 57.408 56.100 0.348 0.000 0.940 211 R CB -0.174 30.237 30.300 0.184 0.000 0.839 211 R HN 0.578 nan 8.270 nan 0.000 0.429 212 A N 0.855 123.741 122.820 0.109 0.000 3.077 212 A HA 0.518 4.836 4.320 -0.004 0.000 0.255 212 A C -0.424 177.203 177.584 0.073 0.000 1.728 212 A CA 0.510 52.588 52.037 0.068 0.000 1.383 212 A CB -0.597 18.421 19.000 0.031 0.000 1.097 212 A HN 0.574 nan 8.150 nan 0.000 0.634 213 A N 0.000 122.878 122.820 0.096 0.000 2.254 213 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 213 A CA 0.000 52.087 52.037 0.084 0.000 0.836 213 A CB 0.000 19.050 19.000 0.084 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486