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_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPKGSLKI ScAASGFTFN IYAMNWVRQA PGKGLEWVAR DATA SEQUENCE IRSQSNNYTT YYADSVKDRF TISRDDSQSM LYLQMNNLKT EDTAMYYcVR DATA SEQUENCE QMGDYWGQGT TLTVSSAVKT PPSVYPLAPG GGAISNSMVT LGcLVNGYFP DATA SEQUENCE EPVTVTWNAG SLGSGVHTFP AVLQSDLYTL SSSVTVPVST WPSEAVTcNV DATA SEQUENCE AHPASATSVD KAISPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.069 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 1 E CB 0.000 29.700 29.700 0.001 0.000 0.812 2 V N 2.231 122.027 119.914 -0.197 0.000 2.585 2 V HA 0.075 4.220 4.120 0.041 0.000 0.296 2 V C -0.025 175.923 176.094 -0.243 0.000 1.035 2 V CA 0.776 62.874 62.300 -0.337 0.000 1.084 2 V CB 0.340 31.492 31.823 -1.118 0.000 0.953 2 V HN 0.460 nan 8.190 nan 0.000 0.483 3 Q N 5.126 124.885 119.800 -0.069 0.000 2.345 3 Q HA 0.747 5.111 4.340 0.041 0.000 0.275 3 Q C -1.930 174.091 176.000 0.034 0.000 1.063 3 Q CA -1.002 54.789 55.803 -0.021 0.000 0.819 3 Q CB 2.361 31.093 28.738 -0.010 0.000 1.356 3 Q HN 0.563 nan 8.270 nan 0.000 0.418 4 L N 1.915 123.160 121.223 0.037 0.000 2.372 4 L HA 0.569 4.934 4.340 0.041 0.000 0.273 4 L C -0.929 175.962 176.870 0.035 0.000 0.989 4 L CA -0.925 53.933 54.840 0.031 0.000 0.841 4 L CB 2.094 44.171 42.059 0.031 0.000 1.225 4 L HN 0.458 nan 8.230 nan 0.000 0.414 5 V N 2.480 122.399 119.914 0.009 0.000 2.347 5 V HA 0.343 4.487 4.120 0.041 0.000 0.280 5 V C -0.011 176.111 176.094 0.047 0.000 1.021 5 V CA -0.587 61.733 62.300 0.032 0.000 0.847 5 V CB 1.628 33.459 31.823 0.015 0.000 0.990 5 V HN 0.665 nan 8.190 nan 0.000 0.444 6 E N 2.827 123.085 120.200 0.096 0.000 2.283 6 E HA 0.744 5.119 4.350 0.041 0.000 0.271 6 E C -0.099 176.569 176.600 0.114 0.000 1.031 6 E CA -0.188 56.303 56.400 0.152 0.000 0.868 6 E CB 1.685 31.526 29.700 0.235 0.000 1.094 6 E HN 0.869 nan 8.360 nan 0.000 0.401 7 S N -0.371 115.402 115.700 0.121 0.000 2.643 7 S HA 0.710 5.205 4.470 0.041 0.000 0.270 7 S C 0.586 175.217 174.600 0.052 0.000 1.166 7 S CA -0.397 57.845 58.200 0.069 0.000 0.815 7 S CB 1.395 64.627 63.200 0.053 0.000 1.139 7 S HN 0.947 nan 8.310 nan 0.000 0.472 8 G N -0.384 108.426 108.800 0.015 0.000 2.234 8 G HA2 0.018 4.003 3.960 0.041 0.000 0.235 8 G HA3 0.018 4.003 3.960 0.041 0.000 0.235 8 G C 0.691 175.561 174.900 -0.049 0.000 0.997 8 G CA 0.169 45.259 45.100 -0.017 0.000 0.623 8 G HN 1.667 nan 8.290 nan 0.000 0.514 9 G N -0.006 108.770 108.800 -0.041 0.000 2.527 9 G HA2 0.737 4.722 3.960 0.041 0.000 0.248 9 G HA3 0.737 4.722 3.960 0.041 0.000 0.248 9 G C 0.511 175.385 174.900 -0.042 0.000 1.231 9 G CA 0.897 45.964 45.100 -0.056 0.000 0.838 9 G HN 1.671 nan 8.290 nan 0.000 0.570 10 G N -0.567 108.207 108.800 -0.043 0.000 2.325 10 G HA2 0.457 4.441 3.960 0.041 0.000 0.295 10 G HA3 0.457 4.441 3.960 0.041 0.000 0.295 10 G C -1.595 173.295 174.900 -0.017 0.000 1.274 10 G CA -0.794 44.288 45.100 -0.031 0.000 0.857 10 G HN 1.037 nan 8.290 nan 0.000 0.499 11 L N 0.624 121.848 121.223 0.003 0.000 2.319 11 L HA 0.712 5.076 4.340 0.041 0.000 0.280 11 L C -0.366 176.527 176.870 0.037 0.000 1.099 11 L CA -0.231 54.633 54.840 0.041 0.000 0.828 11 L CB 1.192 43.302 42.059 0.085 0.000 1.150 11 L HN 0.421 nan 8.230 nan 0.000 0.442 12 V N 4.630 124.570 119.914 0.043 0.000 2.623 12 V HA 0.308 4.453 4.120 0.041 0.000 0.304 12 V C -0.271 175.849 176.094 0.043 0.000 1.054 12 V CA -0.833 61.481 62.300 0.023 0.000 0.882 12 V CB 1.589 33.402 31.823 -0.017 0.000 1.002 12 V HN 0.795 nan 8.190 nan 0.000 0.424 13 Q N 5.994 125.815 119.800 0.035 0.000 2.304 13 Q HA 0.131 4.496 4.340 0.041 0.000 0.301 13 Q C -2.427 173.589 176.000 0.026 0.000 1.063 13 Q CA -0.348 55.474 55.803 0.032 0.000 0.947 13 Q CB 0.676 29.425 28.738 0.018 0.000 1.201 13 Q HN 0.457 nan 8.270 nan 0.000 0.389 14 P HA -0.085 nan 4.420 nan 0.000 0.265 14 P C -0.953 176.358 177.300 0.018 0.000 1.187 14 P CA 0.559 63.677 63.100 0.030 0.000 0.766 14 P CB 0.422 32.139 31.700 0.028 0.000 0.820 15 K N -0.719 119.693 120.400 0.020 0.000 3.339 15 K HA -0.118 4.227 4.320 0.041 0.000 0.299 15 K C 0.750 177.349 176.600 -0.001 0.000 1.270 15 K CA 0.767 57.061 56.287 0.011 0.000 0.875 15 K CB -2.021 30.483 32.500 0.007 0.000 1.298 15 K HN 0.735 nan 8.250 nan 0.000 0.485 16 G N -0.204 108.592 108.800 -0.006 0.000 2.753 16 G HA2 0.686 4.671 3.960 0.041 0.000 0.285 16 G HA3 0.686 4.671 3.960 0.041 0.000 0.285 16 G C -0.785 174.084 174.900 -0.050 0.000 1.344 16 G CA -0.442 44.643 45.100 -0.024 0.000 1.050 16 G HN 0.044 nan 8.290 nan 0.000 0.532 17 S N -0.914 114.742 115.700 -0.072 0.000 2.542 17 S HA 0.735 5.229 4.470 0.041 0.000 0.293 17 S C -1.043 173.473 174.600 -0.140 0.000 1.089 17 S CA -0.505 57.626 58.200 -0.115 0.000 0.961 17 S CB 1.652 64.790 63.200 -0.102 0.000 1.062 17 S HN 0.502 nan 8.310 nan 0.000 0.483 18 L N 1.809 122.908 121.223 -0.207 0.000 2.466 18 L HA 0.552 4.917 4.340 0.041 0.000 0.258 18 L C -1.397 175.310 176.870 -0.270 0.000 0.973 18 L CA -0.499 54.213 54.840 -0.214 0.000 0.826 18 L CB 2.255 44.176 42.059 -0.229 0.000 1.372 18 L HN 0.589 nan 8.230 nan 0.000 0.409 19 K N 5.332 125.604 120.400 -0.214 0.000 2.527 19 K HA 0.411 4.756 4.320 0.041 0.000 0.240 19 K C -0.482 176.025 176.600 -0.155 0.000 0.989 19 K CA -0.538 55.626 56.287 -0.206 0.000 0.985 19 K CB 0.727 33.128 32.500 -0.166 0.000 1.221 19 K HN 0.588 nan 8.250 nan 0.000 0.458 20 I N -0.580 119.843 120.570 -0.245 0.000 2.720 20 I HA 0.332 4.526 4.170 0.041 0.000 0.287 20 I C -0.150 176.009 176.117 0.070 0.000 1.090 20 I CA -0.253 60.946 61.300 -0.168 0.000 1.384 20 I CB 1.536 39.315 38.000 -0.368 0.000 1.420 20 I HN 0.231 nan 8.210 nan 0.000 0.575 21 S N 3.074 118.911 115.700 0.228 0.000 2.634 21 S HA 0.639 5.134 4.470 0.041 0.000 0.296 21 S C -1.334 173.468 174.600 0.337 0.000 1.104 21 S CA -0.572 57.828 58.200 0.333 0.000 0.920 21 S CB 1.871 65.223 63.200 0.254 0.000 1.111 21 S HN 0.857 nan 8.310 nan 0.000 0.493 22 c N 2.507 121.173 118.600 0.110 0.000 2.599 22 c HA 0.788 5.383 4.570 0.041 0.000 0.354 22 c C -0.369 173.603 174.090 -0.195 0.000 1.092 22 c CA -0.350 55.953 56.329 -0.043 0.000 1.280 22 c CB -0.579 41.786 42.510 -0.242 0.000 1.829 22 c HN 0.966 nan 8.230 nan 0.000 0.454 23 A N 4.405 127.133 122.820 -0.153 0.000 2.274 23 A HA 0.863 5.208 4.320 0.041 0.000 0.309 23 A C 0.053 177.497 177.584 -0.233 0.000 1.226 23 A CA 0.108 52.012 52.037 -0.222 0.000 0.853 23 A CB 0.793 19.711 19.000 -0.136 0.000 1.146 23 A HN 1.781 nan 8.150 nan 0.000 0.518 24 A N 2.146 124.730 122.820 -0.393 0.000 2.340 24 A HA 0.900 5.245 4.320 0.041 0.000 0.331 24 A C 0.074 177.443 177.584 -0.358 0.000 1.140 24 A CA 0.113 51.951 52.037 -0.332 0.000 0.801 24 A CB 0.966 19.674 19.000 -0.487 0.000 1.234 24 A HN 2.256 nan 8.150 nan 0.000 0.469 25 S N -0.132 115.431 115.700 -0.229 0.000 2.552 25 S HA 0.655 5.150 4.470 0.041 0.000 0.272 25 S C 0.258 174.811 174.600 -0.078 0.000 1.150 25 S CA 0.256 58.330 58.200 -0.211 0.000 0.849 25 S CB 0.908 64.027 63.200 -0.136 0.000 1.113 25 S HN 2.675 nan 8.310 nan 0.000 0.458 26 G N 0.401 109.156 108.800 -0.075 0.000 2.157 26 G HA2 -0.014 3.971 3.960 0.041 0.000 0.248 26 G HA3 -0.014 3.971 3.960 0.041 0.000 0.248 26 G C -0.227 174.749 174.900 0.127 0.000 0.979 26 G CA 0.588 45.697 45.100 0.016 0.000 0.650 26 G HN 2.120 nan 8.290 nan 0.000 0.529 27 F N -2.094 117.814 119.950 -0.070 0.000 2.713 27 F HA 0.686 5.238 4.527 0.041 0.000 0.311 27 F C -0.097 175.749 175.800 0.077 0.000 1.141 27 F CA -0.862 57.121 58.000 -0.029 0.000 0.939 27 F CB 0.477 39.376 39.000 -0.169 0.000 1.325 27 F HN 0.043 nan 8.300 nan 0.000 0.453 28 T N 3.141 117.852 114.554 0.261 0.000 3.182 28 T HA 0.077 4.452 4.350 0.041 0.000 0.274 28 T C 0.840 175.698 174.700 0.263 0.000 0.997 28 T CA 0.060 62.271 62.100 0.185 0.000 1.082 28 T CB -0.702 68.294 68.868 0.214 0.000 1.005 28 T HN 0.628 nan 8.240 nan 0.000 0.688 29 F N 3.898 123.692 119.950 -0.260 0.000 2.091 29 F HA -0.285 4.267 4.527 0.041 0.000 0.299 29 F C 2.074 177.948 175.800 0.123 0.000 1.103 29 F CA 1.958 59.849 58.000 -0.181 0.000 1.228 29 F CB -0.123 38.662 39.000 -0.359 0.000 0.984 29 F HN 0.565 nan 8.300 nan 0.000 0.477 30 N N 1.157 119.891 118.700 0.056 0.000 2.520 30 N HA -0.174 4.590 4.740 0.041 0.000 0.185 30 N C 1.382 176.856 175.510 -0.061 0.000 1.068 30 N CA 1.559 54.590 53.050 -0.031 0.000 0.911 30 N CB -1.078 37.447 38.487 0.065 0.000 0.961 30 N HN 0.656 nan 8.380 nan 0.000 0.446 31 I N -4.857 115.705 120.570 -0.013 0.000 3.883 31 I HA 0.305 4.499 4.170 0.041 0.000 0.326 31 I C -0.558 175.442 176.117 -0.195 0.000 1.283 31 I CA -0.506 60.732 61.300 -0.104 0.000 1.161 31 I CB -0.101 37.823 38.000 -0.127 0.000 1.012 31 I HN -0.179 nan 8.210 nan 0.000 0.421 32 Y N 2.257 122.514 120.300 -0.071 0.000 2.361 32 Y HA 0.689 5.264 4.550 0.041 0.000 0.332 32 Y C 0.768 176.601 175.900 -0.112 0.000 1.101 32 Y CA -0.750 57.321 58.100 -0.048 0.000 1.137 32 Y CB 1.551 40.051 38.460 0.066 0.000 1.207 32 Y HN 0.084 nan 8.280 nan 0.000 0.463 33 A N 4.836 127.710 122.820 0.090 0.000 2.407 33 A HA 0.607 4.952 4.320 0.041 0.000 0.248 33 A C -0.415 177.208 177.584 0.064 0.000 1.082 33 A CA -0.244 51.831 52.037 0.064 0.000 0.785 33 A CB 0.180 19.226 19.000 0.076 0.000 1.020 33 A HN 0.663 nan 8.150 nan 0.000 0.489 34 M N 1.593 121.214 119.600 0.034 0.000 2.572 34 M HA 0.410 4.915 4.480 0.041 0.000 0.299 34 M C -1.102 175.201 176.300 0.005 0.000 1.205 34 M CA -0.666 54.628 55.300 -0.009 0.000 0.876 34 M CB 1.979 34.562 32.600 -0.028 0.000 1.728 34 M HN 0.912 nan 8.290 nan 0.000 0.458 35 N N -0.271 118.382 118.700 -0.077 0.000 2.647 35 N HA 0.649 5.413 4.740 0.041 0.000 0.266 35 N C -2.129 173.266 175.510 -0.191 0.000 1.373 35 N CA -0.662 52.374 53.050 -0.023 0.000 0.807 35 N CB 0.997 39.614 38.487 0.217 0.000 1.513 35 N HN 0.583 nan 8.380 nan 0.000 0.505 36 W N -0.086 121.163 121.300 -0.085 0.000 2.573 36 W HA 0.729 5.413 4.660 0.041 0.000 0.326 36 W C -0.891 175.567 176.519 -0.101 0.000 1.049 36 W CA -0.658 56.667 57.345 -0.034 0.000 1.220 36 W CB 1.716 31.210 29.460 0.057 0.000 1.373 36 W HN 0.169 nan 8.180 nan 0.000 0.507 37 V N 3.654 123.747 119.914 0.298 0.000 2.656 37 V HA 0.592 4.737 4.120 0.041 0.000 0.307 37 V C -0.290 175.993 176.094 0.315 0.000 1.051 37 V CA -1.301 61.157 62.300 0.262 0.000 0.893 37 V CB 1.815 33.800 31.823 0.270 0.000 0.999 37 V HN 0.599 nan 8.190 nan 0.000 0.426 38 R N 2.887 123.454 120.500 0.111 0.000 2.832 38 R HA 0.836 5.201 4.340 0.041 0.000 0.271 38 R C -0.830 175.474 176.300 0.006 0.000 0.996 38 R CA -0.868 55.122 56.100 -0.184 0.000 0.977 38 R CB 1.972 31.865 30.300 -0.677 0.000 1.168 38 R HN 0.633 nan 8.270 nan 0.000 0.482 39 Q N 1.688 121.456 119.800 -0.054 0.000 2.483 39 Q HA 0.404 4.769 4.340 0.041 0.000 0.245 39 Q C -1.372 174.622 176.000 -0.009 0.000 0.902 39 Q CA -0.554 55.280 55.803 0.052 0.000 0.767 39 Q CB 1.999 30.857 28.738 0.199 0.000 1.341 39 Q HN 0.892 nan 8.270 nan 0.000 0.453 40 A N 4.869 127.687 122.820 -0.003 0.000 2.498 40 A HA 0.385 4.729 4.320 0.041 0.000 0.239 40 A C -2.133 175.472 177.584 0.035 0.000 1.068 40 A CA -0.874 51.172 52.037 0.015 0.000 0.766 40 A CB -0.230 18.787 19.000 0.029 0.000 1.003 40 A HN 0.576 nan 8.150 nan 0.000 0.497 41 P HA 0.065 nan 4.420 nan 0.000 0.256 41 P C 1.031 178.360 177.300 0.049 0.000 1.173 41 P CA 1.791 64.919 63.100 0.046 0.000 0.768 41 P CB 0.199 31.934 31.700 0.058 0.000 0.758 42 G N 2.662 111.488 108.800 0.044 0.000 2.267 42 G HA2 -0.256 3.729 3.960 0.041 0.000 0.257 42 G HA3 -0.256 3.729 3.960 0.041 0.000 0.257 42 G C 0.436 175.359 174.900 0.038 0.000 0.998 42 G CA 0.149 45.273 45.100 0.041 0.000 0.620 42 G HN 0.543 nan 8.290 nan 0.000 0.529 43 K N 0.477 120.902 120.400 0.041 0.000 2.520 43 K HA 0.561 4.906 4.320 0.041 0.000 0.256 43 K C 1.189 177.816 176.600 0.044 0.000 1.033 43 K CA -0.107 56.204 56.287 0.040 0.000 1.007 43 K CB 0.594 33.119 32.500 0.041 0.000 1.330 43 K HN 0.235 nan 8.250 nan 0.000 0.507 44 G N 0.159 108.986 108.800 0.046 0.000 2.543 44 G HA2 0.401 4.385 3.960 0.041 0.000 0.290 44 G HA3 0.401 4.385 3.960 0.041 0.000 0.290 44 G C -0.544 174.403 174.900 0.080 0.000 1.310 44 G CA -0.777 44.355 45.100 0.053 0.000 1.025 44 G HN 0.332 nan 8.290 nan 0.000 0.502 45 L N 0.234 121.517 121.223 0.099 0.000 2.331 45 L HA 0.378 4.743 4.340 0.041 0.000 0.278 45 L C 0.437 177.411 176.870 0.175 0.000 1.106 45 L CA -0.134 54.804 54.840 0.164 0.000 0.824 45 L CB 1.153 43.332 42.059 0.200 0.000 1.142 45 L HN 0.498 nan 8.230 nan 0.000 0.443 46 E N 2.833 123.142 120.200 0.181 0.000 2.199 46 E HA 0.132 4.507 4.350 0.041 0.000 0.265 46 E C -1.530 175.218 176.600 0.247 0.000 0.882 46 E CA -0.840 55.672 56.400 0.186 0.000 0.759 46 E CB 1.383 31.149 29.700 0.110 0.000 1.148 46 E HN 0.513 nan 8.360 nan 0.000 0.412 47 W N 5.498 126.864 121.300 0.110 0.000 2.266 47 W HA 0.193 4.878 4.660 0.041 0.000 0.317 47 W C -0.304 176.294 176.519 0.132 0.000 1.310 47 W CA -0.096 57.320 57.345 0.118 0.000 1.207 47 W CB 0.941 30.451 29.460 0.083 0.000 1.199 47 W HN 0.362 nan 8.180 nan 0.000 0.544 48 V N 4.747 124.246 119.914 -0.693 0.000 2.743 48 V HA 0.486 4.631 4.120 0.041 0.000 0.237 48 V C 0.673 176.175 176.094 -0.986 0.000 1.113 48 V CA 0.888 62.874 62.300 -0.524 0.000 1.141 48 V CB -0.365 31.424 31.823 -0.057 0.000 0.873 48 V HN 0.708 nan 8.190 nan 0.000 0.486 49 A N -0.068 122.015 122.820 -1.227 0.000 2.608 49 A HA 0.824 5.169 4.320 0.041 0.000 0.292 49 A C -0.910 176.489 177.584 -0.308 0.000 1.066 49 A CA -0.554 51.031 52.037 -0.754 0.000 0.676 49 A CB 1.803 20.668 19.000 -0.225 0.000 1.277 49 A HN 0.242 nan 8.150 nan 0.000 0.413 50 R N 0.430 120.969 120.500 0.066 0.000 2.774 50 R HA 0.857 5.222 4.340 0.041 0.000 0.272 50 R C -2.149 174.249 176.300 0.164 0.000 1.000 50 R CA -0.603 55.684 56.100 0.312 0.000 0.906 50 R CB 1.657 32.368 30.300 0.684 0.000 1.227 50 R HN 0.967 nan 8.270 nan 0.000 0.468 51 I N 2.487 123.150 120.570 0.155 0.000 2.571 51 I HA 0.427 4.622 4.170 0.041 0.000 0.289 51 I C -0.721 175.468 176.117 0.119 0.000 1.115 51 I CA -0.790 60.563 61.300 0.088 0.000 1.045 51 I CB 1.847 39.895 38.000 0.080 0.000 1.238 51 I HN 0.681 nan 8.210 nan 0.000 0.424 52 R N 3.600 124.165 120.500 0.109 0.000 2.583 52 R HA 0.442 4.807 4.340 0.041 0.000 0.268 52 R C 0.241 176.573 176.300 0.055 0.000 1.101 52 R CA -0.451 55.702 56.100 0.088 0.000 1.180 52 R CB 1.119 31.467 30.300 0.080 0.000 1.128 52 R HN 0.733 nan 8.270 nan 0.000 0.568 53 S N -0.010 115.668 115.700 -0.036 0.000 2.624 53 S HA -0.051 4.444 4.470 0.041 0.000 0.263 53 S C 1.129 175.514 174.600 -0.358 0.000 1.287 53 S CA -0.618 57.510 58.200 -0.121 0.000 0.990 53 S CB 1.345 64.466 63.200 -0.130 0.000 0.950 53 S HN 0.661 nan 8.310 nan 0.000 0.561 54 Q N 1.269 120.724 119.800 -0.575 0.000 2.077 54 Q HA -0.193 4.172 4.340 0.041 0.000 0.206 54 Q C 2.283 177.989 176.000 -0.491 0.000 0.989 54 Q CA 2.722 57.953 55.803 -0.954 0.000 0.853 54 Q CB -1.093 27.322 28.738 -0.537 0.000 0.907 54 Q HN 1.001 nan 8.270 nan 0.000 0.418 55 S N 0.022 115.557 115.700 -0.276 0.000 2.440 55 S HA -0.091 4.404 4.470 0.041 0.000 0.238 55 S C 1.165 175.676 174.600 -0.148 0.000 1.010 55 S CA 1.185 59.281 58.200 -0.172 0.000 0.972 55 S CB -0.153 62.974 63.200 -0.123 0.000 0.774 55 S HN 0.333 nan 8.310 nan 0.000 0.501 56 N N 1.734 120.335 118.700 -0.166 0.000 2.321 56 N HA 0.194 4.959 4.740 0.041 0.000 0.242 56 N C -0.602 174.845 175.510 -0.105 0.000 1.141 56 N CA -0.028 52.960 53.050 -0.102 0.000 0.864 56 N CB 0.197 38.650 38.487 -0.056 0.000 1.100 56 N HN 0.272 nan 8.380 nan 0.000 0.510 57 N N 0.372 118.967 118.700 -0.174 0.000 2.741 57 N HA -0.236 4.529 4.740 0.041 0.000 0.251 57 N C -0.634 174.877 175.510 0.000 0.000 1.112 57 N CA 0.646 53.629 53.050 -0.111 0.000 0.750 57 N CB -2.078 36.393 38.487 -0.027 0.000 1.119 57 N HN 0.506 nan 8.380 nan 0.000 0.561 58 Y N -2.575 117.715 120.300 -0.018 0.000 3.825 58 Y HA -0.328 4.247 4.550 0.041 0.000 0.221 58 Y C 1.047 176.911 175.900 -0.059 0.000 1.195 58 Y CA 0.952 59.038 58.100 -0.023 0.000 1.699 58 Y CB -2.049 36.411 38.460 0.001 0.000 1.531 58 Y HN 0.312 nan 8.280 nan 0.000 0.640 59 T N 1.085 115.652 114.554 0.021 0.000 2.928 59 T HA 0.355 4.730 4.350 0.041 0.000 0.305 59 T C 0.552 175.042 174.700 -0.350 0.000 1.035 59 T CA 0.392 62.416 62.100 -0.127 0.000 1.145 59 T CB 0.702 69.490 68.868 -0.134 0.000 0.963 59 T HN 0.413 nan 8.240 nan 0.000 0.545 60 T N 2.831 117.140 114.554 -0.408 0.000 2.918 60 T HA 0.678 5.053 4.350 0.041 0.000 0.286 60 T C -1.195 173.093 174.700 -0.687 0.000 1.026 60 T CA -0.812 61.009 62.100 -0.466 0.000 1.031 60 T CB 0.986 69.749 68.868 -0.176 0.000 1.046 60 T HN 0.669 nan 8.240 nan 0.000 0.479 61 Y N -0.155 120.064 120.300 -0.135 0.000 2.512 61 Y HA 0.678 5.253 4.550 0.041 0.000 0.348 61 Y C -0.888 174.907 175.900 -0.174 0.000 0.990 61 Y CA -1.235 56.900 58.100 0.058 0.000 1.033 61 Y CB 1.893 40.526 38.460 0.288 0.000 1.259 61 Y HN 0.698 nan 8.280 nan 0.000 0.461 62 Y N 0.109 120.667 120.300 0.430 0.000 2.638 62 Y HA 0.780 5.355 4.550 0.041 0.000 0.339 62 Y C -0.252 175.813 175.900 0.275 0.000 1.084 62 Y CA -1.597 56.615 58.100 0.187 0.000 1.068 62 Y CB 1.692 40.216 38.460 0.107 0.000 1.294 62 Y HN 0.676 nan 8.280 nan 0.000 0.480 63 A N 0.356 123.338 122.820 0.269 0.000 2.303 63 A HA 0.353 4.697 4.320 0.041 0.000 0.317 63 A C 0.349 178.027 177.584 0.157 0.000 1.149 63 A CA -0.479 51.718 52.037 0.266 0.000 0.822 63 A CB 0.289 19.384 19.000 0.159 0.000 1.131 63 A HN 0.857 nan 8.150 nan 0.000 0.493 64 D N 1.126 121.611 120.400 0.142 0.000 2.158 64 D HA -0.158 4.507 4.640 0.041 0.000 0.197 64 D C 2.146 178.454 176.300 0.014 0.000 0.995 64 D CA 2.223 56.270 54.000 0.078 0.000 0.846 64 D CB -0.125 40.720 40.800 0.074 0.000 0.941 64 D HN 0.641 nan 8.370 nan 0.000 0.456 65 S N -0.812 114.883 115.700 -0.008 0.000 2.561 65 S HA 0.015 4.509 4.470 0.041 0.000 0.225 65 S C 1.697 176.194 174.600 -0.172 0.000 0.977 65 S CA 0.108 58.271 58.200 -0.063 0.000 0.926 65 S CB 0.461 63.633 63.200 -0.046 0.000 0.769 65 S HN 0.079 nan 8.310 nan 0.000 0.533 66 V N 0.050 119.836 119.914 -0.213 0.000 3.562 66 V HA 0.293 4.437 4.120 0.041 0.000 0.270 66 V C 0.806 176.739 176.094 -0.268 0.000 1.418 66 V CA -0.197 61.828 62.300 -0.458 0.000 1.033 66 V CB 0.276 31.729 31.823 -0.617 0.000 0.820 66 V HN 0.324 nan 8.190 nan 0.000 0.441 67 K N 0.759 121.078 120.400 -0.135 0.000 2.440 67 K HA -0.033 4.312 4.320 0.041 0.000 0.270 67 K C 0.665 177.170 176.600 -0.157 0.000 0.980 67 K CA 0.761 56.949 56.287 -0.166 0.000 0.953 67 K CB 0.250 32.722 32.500 -0.047 0.000 0.925 67 K HN 0.233 nan 8.250 nan 0.000 0.497 68 D N 0.618 120.891 120.400 -0.212 0.000 2.978 68 D HA -0.207 4.457 4.640 0.041 0.000 0.205 68 D C 0.788 177.043 176.300 -0.074 0.000 1.093 68 D CA 1.615 55.538 54.000 -0.128 0.000 1.006 68 D CB -0.344 40.414 40.800 -0.069 0.000 1.116 68 D HN 0.670 nan 8.370 nan 0.000 0.419 69 R N -1.619 118.858 120.500 -0.038 0.000 2.470 69 R HA 0.282 4.646 4.340 0.041 0.000 0.210 69 R C 0.213 176.713 176.300 0.333 0.000 0.873 69 R CA 0.136 56.303 56.100 0.112 0.000 1.015 69 R CB 0.910 31.272 30.300 0.103 0.000 1.348 69 R HN -0.003 nan 8.270 nan 0.000 0.650 70 F N 0.323 120.185 119.950 -0.146 0.000 2.482 70 F HA 0.314 4.865 4.527 0.041 0.000 0.331 70 F C -0.002 175.736 175.800 -0.102 0.000 1.115 70 F CA -1.065 56.875 58.000 -0.099 0.000 0.955 70 F CB 2.294 41.278 39.000 -0.025 0.000 1.136 70 F HN -0.215 nan 8.300 nan 0.000 0.452 71 T N 5.395 120.021 114.554 0.120 0.000 2.815 71 T HA 0.434 4.809 4.350 0.041 0.000 0.289 71 T C -0.803 174.052 174.700 0.258 0.000 1.000 71 T CA -0.550 61.674 62.100 0.207 0.000 0.958 71 T CB 0.696 69.612 68.868 0.079 0.000 0.944 71 T HN 0.571 nan 8.240 nan 0.000 0.442 72 I N 5.239 126.055 120.570 0.411 0.000 2.428 72 I HA 0.626 4.821 4.170 0.041 0.000 0.289 72 I C -0.012 176.246 176.117 0.235 0.000 1.019 72 I CA 0.182 61.660 61.300 0.296 0.000 1.351 72 I CB 0.860 39.005 38.000 0.240 0.000 1.412 72 I HN 0.889 nan 8.210 nan 0.000 0.513 73 S N 7.399 123.255 115.700 0.260 0.000 2.638 73 S HA 0.728 5.222 4.470 0.041 0.000 0.274 73 S C -1.098 173.644 174.600 0.236 0.000 1.157 73 S CA -1.017 57.300 58.200 0.195 0.000 0.826 73 S CB 2.060 65.363 63.200 0.172 0.000 1.139 73 S HN 0.867 nan 8.310 nan 0.000 0.474 74 R N 0.759 121.341 120.500 0.136 0.000 2.604 74 R HA 0.520 4.884 4.340 0.041 0.000 0.281 74 R C -2.055 174.337 176.300 0.153 0.000 1.020 74 R CA -0.638 55.559 56.100 0.162 0.000 0.899 74 R CB 1.629 32.049 30.300 0.200 0.000 1.205 74 R HN 0.633 nan 8.270 nan 0.000 0.450 75 D N 2.449 122.972 120.400 0.205 0.000 2.443 75 D HA 0.100 4.765 4.640 0.041 0.000 0.221 75 D C -0.300 176.116 176.300 0.194 0.000 1.097 75 D CA -0.269 53.844 54.000 0.189 0.000 0.865 75 D CB 1.394 42.339 40.800 0.240 0.000 1.034 75 D HN 0.492 nan 8.370 nan 0.000 0.511 76 D N 1.370 121.915 120.400 0.242 0.000 2.178 76 D HA -0.106 4.559 4.640 0.041 0.000 0.202 76 D C 1.784 178.186 176.300 0.170 0.000 0.974 76 D CA 0.709 54.890 54.000 0.301 0.000 0.841 76 D CB 0.258 41.222 40.800 0.274 0.000 0.953 76 D HN 0.256 nan 8.370 nan 0.000 0.478 77 S N 0.048 115.815 115.700 0.112 0.000 2.419 77 S HA -0.117 4.378 4.470 0.041 0.000 0.233 77 S C 1.569 176.182 174.600 0.021 0.000 1.016 77 S CA 1.007 59.244 58.200 0.062 0.000 0.974 77 S CB 0.037 63.271 63.200 0.057 0.000 0.786 77 S HN 0.358 nan 8.310 nan 0.000 0.492 78 Q N -0.437 119.364 119.800 0.001 0.000 2.189 78 Q HA 0.297 4.662 4.340 0.041 0.000 0.223 78 Q C -0.256 175.633 176.000 -0.184 0.000 0.828 78 Q CA -0.088 55.680 55.803 -0.059 0.000 0.967 78 Q CB 0.815 29.541 28.738 -0.019 0.000 1.139 78 Q HN 0.289 nan 8.270 nan 0.000 0.497 79 S N 1.142 116.695 115.700 -0.245 0.000 3.797 79 S HA -0.127 4.368 4.470 0.041 0.000 0.374 79 S C -0.346 173.627 174.600 -1.044 0.000 0.970 79 S CA 0.664 58.425 58.200 -0.730 0.000 1.177 79 S CB -0.680 62.156 63.200 -0.605 0.000 0.891 79 S HN 0.361 nan 8.310 nan 0.000 0.491 80 M N 0.885 120.054 119.600 -0.719 0.000 2.393 80 M HA 0.599 5.104 4.480 0.041 0.000 0.316 80 M C -0.481 175.461 176.300 -0.597 0.000 1.087 80 M CA -0.570 54.333 55.300 -0.663 0.000 0.937 80 M CB 1.778 34.063 32.600 -0.524 0.000 1.668 80 M HN 0.359 nan 8.290 nan 0.000 0.438 81 L N 3.610 124.514 121.223 -0.531 0.000 2.329 81 L HA 0.652 5.016 4.340 0.041 0.000 0.279 81 L C -1.755 174.986 176.870 -0.215 0.000 1.014 81 L CA -0.134 54.572 54.840 -0.223 0.000 0.814 81 L CB 1.369 43.396 42.059 -0.054 0.000 1.257 81 L HN 0.516 nan 8.230 nan 0.000 0.424 82 Y N 4.340 124.870 120.300 0.383 0.000 2.562 82 Y HA 0.657 5.231 4.550 0.041 0.000 0.343 82 Y C -0.701 175.387 175.900 0.313 0.000 1.025 82 Y CA -0.980 57.317 58.100 0.328 0.000 1.082 82 Y CB 1.865 40.397 38.460 0.120 0.000 1.264 82 Y HN 0.385 nan 8.280 nan 0.000 0.478 83 L N 2.571 123.833 121.223 0.065 0.000 2.471 83 L HA 0.343 4.708 4.340 0.041 0.000 0.263 83 L C -1.117 175.544 176.870 -0.348 0.000 0.985 83 L CA -0.701 53.940 54.840 -0.332 0.000 0.868 83 L CB 1.256 42.650 42.059 -1.109 0.000 1.203 83 L HN 0.592 nan 8.230 nan 0.000 0.429 84 Q N 4.823 124.490 119.800 -0.222 0.000 2.293 84 Q HA 0.359 4.724 4.340 0.041 0.000 0.263 84 Q C -0.832 174.900 176.000 -0.446 0.000 1.002 84 Q CA 0.337 55.978 55.803 -0.270 0.000 0.910 84 Q CB 1.556 30.202 28.738 -0.152 0.000 1.185 84 Q HN 0.596 nan 8.270 nan 0.000 0.401 85 M N 3.617 122.874 119.600 -0.573 0.000 2.043 85 M HA 0.340 4.845 4.480 0.041 0.000 0.322 85 M C -0.537 175.533 176.300 -0.384 0.000 0.962 85 M CA -0.619 54.176 55.300 -0.841 0.000 0.927 85 M CB 1.096 32.934 32.600 -1.270 0.000 1.466 85 M HN 0.255 nan 8.290 nan 0.000 0.412 86 N N 1.654 120.242 118.700 -0.187 0.000 2.477 86 N HA 0.267 5.032 4.740 0.041 0.000 0.284 86 N C -0.082 175.439 175.510 0.019 0.000 1.182 86 N CA -0.468 52.540 53.050 -0.070 0.000 0.949 86 N CB 0.841 39.301 38.487 -0.045 0.000 1.204 86 N HN 0.643 nan 8.380 nan 0.000 0.526 87 N N 0.159 118.865 118.700 0.009 0.000 2.669 87 N HA -0.209 4.556 4.740 0.041 0.000 0.266 87 N C -1.188 174.367 175.510 0.076 0.000 1.024 87 N CA 0.260 53.330 53.050 0.033 0.000 0.766 87 N CB -1.124 37.382 38.487 0.031 0.000 0.898 87 N HN 0.489 nan 8.380 nan 0.000 0.548 88 L N 0.637 121.899 121.223 0.064 0.000 2.426 88 L HA 0.163 4.527 4.340 0.041 0.000 0.271 88 L C 1.121 178.044 176.870 0.089 0.000 1.169 88 L CA 0.296 55.200 54.840 0.106 0.000 0.836 88 L CB 0.522 42.612 42.059 0.051 0.000 1.112 88 L HN 0.258 nan 8.230 nan 0.000 0.465 89 K N 0.994 121.458 120.400 0.108 0.000 2.238 89 K HA 0.345 4.689 4.320 0.041 0.000 0.239 89 K C 0.778 177.429 176.600 0.086 0.000 0.987 89 K CA -0.823 55.510 56.287 0.076 0.000 0.857 89 K CB 1.690 34.225 32.500 0.057 0.000 1.154 89 K HN 0.444 nan 8.250 nan 0.000 0.439 90 T N 1.606 116.202 114.554 0.069 0.000 2.699 90 T HA -0.170 4.205 4.350 0.041 0.000 0.268 90 T C 1.361 176.111 174.700 0.084 0.000 1.036 90 T CA 1.779 63.923 62.100 0.074 0.000 1.147 90 T CB -0.154 68.748 68.868 0.056 0.000 0.862 90 T HN 0.697 nan 8.240 nan 0.000 0.446 91 E N 1.257 121.499 120.200 0.071 0.000 2.516 91 E HA -0.107 4.268 4.350 0.041 0.000 0.199 91 E C 0.625 177.278 176.600 0.090 0.000 1.069 91 E CA 0.672 57.112 56.400 0.067 0.000 0.876 91 E CB -0.175 29.552 29.700 0.044 0.000 0.843 91 E HN 0.472 nan 8.360 nan 0.000 0.530 92 D N 1.275 121.755 120.400 0.134 0.000 2.350 92 D HA 0.009 4.673 4.640 0.041 0.000 0.213 92 D C -0.096 176.374 176.300 0.284 0.000 1.031 92 D CA 0.273 54.413 54.000 0.233 0.000 0.861 92 D CB 0.214 41.199 40.800 0.307 0.000 0.926 92 D HN 0.047 nan 8.370 nan 0.000 0.520 93 T N 1.694 116.361 114.554 0.188 0.000 2.831 93 T HA 0.386 4.761 4.350 0.041 0.000 0.291 93 T C 0.243 175.027 174.700 0.140 0.000 0.981 93 T CA 0.140 62.343 62.100 0.172 0.000 1.174 93 T CB 0.708 69.654 68.868 0.131 0.000 0.929 93 T HN 0.161 nan 8.240 nan 0.000 0.532 94 A N 3.869 126.784 122.820 0.158 0.000 2.522 94 A HA 0.633 4.978 4.320 0.041 0.000 0.291 94 A C -1.056 176.536 177.584 0.014 0.000 1.039 94 A CA -1.033 51.007 52.037 0.005 0.000 0.643 94 A CB 0.916 19.777 19.000 -0.231 0.000 1.310 94 A HN 0.719 nan 8.150 nan 0.000 0.436 95 M N 1.208 120.742 119.600 -0.109 0.000 2.120 95 M HA 0.623 5.128 4.480 0.041 0.000 0.354 95 M C -1.842 174.266 176.300 -0.320 0.000 1.287 95 M CA 0.262 55.459 55.300 -0.172 0.000 1.103 95 M CB -0.230 32.225 32.600 -0.242 0.000 1.623 95 M HN 0.470 nan 8.290 nan 0.000 0.471 96 Y N 4.995 125.195 120.300 -0.166 0.000 2.326 96 Y HA 0.411 4.986 4.550 0.041 0.000 0.337 96 Y C -1.164 174.780 175.900 0.073 0.000 1.023 96 Y CA 0.051 58.155 58.100 0.006 0.000 1.143 96 Y CB 0.747 39.211 38.460 0.005 0.000 1.183 96 Y HN 0.568 nan 8.280 nan 0.000 0.485 97 Y N 1.788 122.388 120.300 0.500 0.000 2.360 97 Y HA 0.417 4.992 4.550 0.041 0.000 0.337 97 Y C -0.078 175.978 175.900 0.259 0.000 1.039 97 Y CA -0.966 57.375 58.100 0.401 0.000 1.109 97 Y CB 1.471 40.189 38.460 0.431 0.000 1.201 97 Y HN 0.602 nan 8.280 nan 0.000 0.458 98 c N 5.205 123.875 118.600 0.117 0.000 2.255 98 c HA 0.831 5.426 4.570 0.041 0.000 0.326 98 c C -0.749 173.167 174.090 -0.289 0.000 1.258 98 c CA -0.422 55.632 56.329 -0.458 0.000 1.676 98 c CB -1.428 40.687 42.510 -0.657 0.000 2.314 98 c HN 0.608 nan 8.230 nan 0.000 0.509 99 V N 7.449 127.107 119.914 -0.426 0.000 2.604 99 V HA 0.587 4.732 4.120 0.041 0.000 0.305 99 V C 0.140 176.019 176.094 -0.359 0.000 1.043 99 V CA -0.678 61.281 62.300 -0.569 0.000 0.888 99 V CB 1.477 32.704 31.823 -0.993 0.000 0.995 99 V HN 0.880 nan 8.190 nan 0.000 0.429 100 R N 2.877 123.198 120.500 -0.298 0.000 2.459 100 R HA 0.292 4.656 4.340 0.041 0.000 0.281 100 R C 0.755 176.970 176.300 -0.141 0.000 1.050 100 R CA -0.003 55.966 56.100 -0.218 0.000 1.055 100 R CB 0.942 31.021 30.300 -0.367 0.000 1.045 100 R HN 0.930 nan 8.270 nan 0.000 0.495 101 Q N 1.787 121.571 119.800 -0.026 0.000 2.341 101 Q HA -0.341 4.024 4.340 0.041 0.000 0.431 101 Q C 0.584 176.579 176.000 -0.009 0.000 0.591 101 Q CA 2.918 58.749 55.803 0.048 0.000 0.966 101 Q CB -0.903 27.912 28.738 0.129 0.000 2.454 101 Q HN 0.767 nan 8.270 nan 0.000 0.956 102 M N -0.682 118.909 119.600 -0.015 0.000 2.356 102 M HA 0.272 4.776 4.480 0.041 0.000 0.262 102 M C 0.554 176.838 176.300 -0.027 0.000 1.097 102 M CA 1.180 56.463 55.300 -0.028 0.000 0.991 102 M CB 0.898 33.485 32.600 -0.021 0.000 1.450 102 M HN 0.696 nan 8.290 nan 0.000 0.495 103 G N 0.119 108.881 108.800 -0.064 0.000 2.148 103 G HA2 -0.191 3.794 3.960 0.041 0.000 0.120 103 G HA3 -0.191 3.794 3.960 0.041 0.000 0.120 103 G C 0.135 175.080 174.900 0.074 0.000 1.034 103 G CA 0.229 45.312 45.100 -0.029 0.000 0.710 103 G HN 0.564 nan 8.290 nan 0.000 0.495 104 D N -0.464 119.906 120.400 -0.050 0.000 2.183 104 D HA 0.125 4.790 4.640 0.041 0.000 0.203 104 D C 0.569 176.642 176.300 -0.377 0.000 0.969 104 D CA 1.063 54.950 54.000 -0.189 0.000 0.842 104 D CB -0.043 40.627 40.800 -0.217 0.000 0.957 104 D HN 0.518 nan 8.370 nan 0.000 0.484 105 Y N -1.597 118.693 120.300 -0.017 0.000 2.457 105 Y HA 0.452 5.027 4.550 0.041 0.000 0.343 105 Y C -1.027 174.891 175.900 0.031 0.000 0.994 105 Y CA -1.340 56.775 58.100 0.025 0.000 1.031 105 Y CB 1.526 39.896 38.460 -0.150 0.000 1.246 105 Y HN -0.210 nan 8.280 nan 0.000 0.449 106 W N 1.096 122.426 121.300 0.049 0.000 2.781 106 W HA 0.717 5.402 4.660 0.042 0.000 0.345 106 W C 0.355 176.915 176.519 0.068 0.000 1.085 106 W CA -1.208 56.141 57.345 0.007 0.000 1.198 106 W CB 1.349 30.734 29.460 -0.126 0.000 1.423 106 W HN 0.661 nan 8.180 nan 0.000 0.532 107 G N 0.925 109.921 108.800 0.326 0.000 2.563 107 G HA2 0.267 4.252 3.960 0.041 0.000 0.283 107 G HA3 0.267 4.252 3.960 0.041 0.000 0.283 107 G C 0.586 175.718 174.900 0.387 0.000 1.309 107 G CA -0.280 44.987 45.100 0.279 0.000 1.022 107 G HN 0.470 nan 8.290 nan 0.000 0.501 108 Q N -0.603 119.371 119.800 0.290 0.000 2.354 108 Q HA 0.267 4.632 4.340 0.041 0.000 0.203 108 Q C 0.826 177.008 176.000 0.302 0.000 0.933 108 Q CA 1.090 57.063 55.803 0.284 0.000 0.901 108 Q CB -0.209 28.625 28.738 0.160 0.000 1.007 108 Q HN 1.888 nan 8.270 nan 0.000 0.495 109 G N 1.081 110.013 108.800 0.220 0.000 2.788 109 G HA2 -0.096 3.888 3.960 0.041 0.000 0.686 109 G HA3 -0.096 3.888 3.960 0.041 0.000 0.686 109 G C -0.583 174.330 174.900 0.021 0.000 1.147 109 G CA -0.314 44.774 45.100 -0.019 0.000 0.755 109 G HN 0.459 nan 8.290 nan 0.000 0.634 110 T N -0.067 114.512 114.554 0.041 0.000 2.855 110 T HA 0.749 5.124 4.350 0.041 0.000 0.281 110 T C 0.339 175.056 174.700 0.029 0.000 1.007 110 T CA -0.334 61.788 62.100 0.037 0.000 1.009 110 T CB 1.977 70.877 68.868 0.053 0.000 0.983 110 T HN 0.819 nan 8.240 nan 0.000 0.455 111 T N 2.984 117.544 114.554 0.010 0.000 2.869 111 T HA 0.463 4.838 4.350 0.041 0.000 0.295 111 T C -0.388 174.340 174.700 0.046 0.000 0.987 111 T CA -0.525 61.590 62.100 0.025 0.000 1.109 111 T CB 0.539 69.399 68.868 -0.014 0.000 0.932 111 T HN 0.493 nan 8.240 nan 0.000 0.518 112 L N 3.409 124.702 121.223 0.116 0.000 2.341 112 L HA 0.588 4.953 4.340 0.041 0.000 0.278 112 L C -0.413 176.513 176.870 0.094 0.000 1.005 112 L CA -0.056 54.833 54.840 0.081 0.000 0.818 112 L CB 1.876 43.983 42.059 0.079 0.000 1.259 112 L HN 0.624 nan 8.230 nan 0.000 0.418 113 T N 4.453 119.042 114.554 0.059 0.000 2.864 113 T HA 0.484 4.859 4.350 0.041 0.000 0.299 113 T C -0.762 174.001 174.700 0.105 0.000 1.011 113 T CA -0.399 61.751 62.100 0.082 0.000 0.975 113 T CB 1.162 70.052 68.868 0.035 0.000 0.962 113 T HN 0.296 nan 8.240 nan 0.000 0.448 114 V N 3.214 123.201 119.914 0.122 0.000 2.318 114 V HA 0.750 4.895 4.120 0.041 0.000 0.271 114 V C 0.189 176.363 176.094 0.134 0.000 1.030 114 V CA -0.359 62.008 62.300 0.112 0.000 0.844 114 V CB 0.848 32.730 31.823 0.099 0.000 1.015 114 V HN 0.911 nan 8.190 nan 0.000 0.460 115 S N 2.717 118.504 115.700 0.145 0.000 2.543 115 S HA 0.364 4.859 4.470 0.041 0.000 0.274 115 S C 0.558 175.206 174.600 0.080 0.000 1.149 115 S CA 0.095 58.378 58.200 0.139 0.000 0.866 115 S CB 2.122 65.505 63.200 0.305 0.000 1.111 115 S HN 0.895 nan 8.310 nan 0.000 0.457 116 S N 2.158 117.860 115.700 0.003 0.000 2.605 116 S HA 0.495 4.989 4.470 0.041 0.000 0.217 116 S C 0.779 175.327 174.600 -0.086 0.000 0.958 116 S CA 0.141 58.327 58.200 -0.023 0.000 0.919 116 S CB -0.076 63.108 63.200 -0.027 0.000 0.780 116 S HN 1.064 nan 8.310 nan 0.000 0.507 117 A N 1.509 124.209 122.820 -0.201 0.000 2.386 117 A HA 0.610 4.955 4.320 0.041 0.000 0.248 117 A C 0.193 177.635 177.584 -0.236 0.000 1.082 117 A CA -0.479 51.311 52.037 -0.412 0.000 0.789 117 A CB 0.316 18.692 19.000 -1.039 0.000 1.025 117 A HN 0.368 nan 8.150 nan 0.000 0.490 118 V N 2.056 121.866 119.914 -0.174 0.000 2.617 118 V HA 0.202 4.346 4.120 0.041 0.000 0.298 118 V C 0.408 176.593 176.094 0.153 0.000 1.048 118 V CA -0.863 61.444 62.300 0.011 0.000 0.964 118 V CB 1.311 33.130 31.823 -0.007 0.000 1.004 118 V HN 0.864 nan 8.190 nan 0.000 0.466 119 K N 2.533 123.067 120.400 0.224 0.000 2.416 119 K HA 0.350 4.694 4.320 0.041 0.000 0.283 119 K C -0.291 176.413 176.600 0.173 0.000 1.037 119 K CA 0.193 56.645 56.287 0.276 0.000 0.995 119 K CB 0.302 32.929 32.500 0.212 0.000 0.938 119 K HN 0.788 nan 8.250 nan 0.000 0.475 120 T N 4.651 119.315 114.554 0.183 0.000 2.921 120 T HA 0.315 4.690 4.350 0.041 0.000 0.297 120 T C -2.586 172.062 174.700 -0.087 0.000 1.013 120 T CA -1.702 60.438 62.100 0.066 0.000 0.990 120 T CB 1.890 70.812 68.868 0.091 0.000 1.023 120 T HN 0.385 nan 8.240 nan 0.000 0.447 121 P HA 0.318 nan 4.420 nan 0.000 0.274 121 P C -2.717 174.483 177.300 -0.168 0.000 1.231 121 P CA -1.547 61.385 63.100 -0.280 0.000 0.790 121 P CB -0.136 31.473 31.700 -0.150 0.000 0.951 122 P HA 0.182 nan 4.420 nan 0.000 0.279 122 P C -0.672 176.556 177.300 -0.119 0.000 1.252 122 P CA -0.402 62.663 63.100 -0.058 0.000 0.811 122 P CB 0.685 32.339 31.700 -0.076 0.000 1.035 123 S N 0.259 115.866 115.700 -0.155 0.000 2.438 123 S HA 0.340 4.835 4.470 0.041 0.000 0.293 123 S C 0.040 174.279 174.600 -0.601 0.000 1.141 123 S CA -0.610 57.386 58.200 -0.339 0.000 1.080 123 S CB 0.466 63.471 63.200 -0.324 0.000 0.978 123 S HN 0.179 nan 8.310 nan 0.000 0.479 124 V N 4.867 124.482 119.914 -0.498 0.000 2.370 124 V HA 0.387 4.531 4.120 0.041 0.000 0.279 124 V C -0.963 174.901 176.094 -0.383 0.000 1.029 124 V CA -0.543 61.519 62.300 -0.396 0.000 0.870 124 V CB 0.093 31.794 31.823 -0.203 0.000 0.984 124 V HN 0.823 nan 8.190 nan 0.000 0.451 125 Y N 5.917 126.229 120.300 0.020 0.000 2.393 125 Y HA 0.510 5.085 4.550 0.042 0.000 0.341 125 Y C -2.171 173.755 175.900 0.043 0.000 0.988 125 Y CA -2.997 55.122 58.100 0.033 0.000 1.078 125 Y CB 2.293 40.778 38.460 0.041 0.000 1.203 125 Y HN 0.436 nan 8.280 nan 0.000 0.453 126 P HA 0.097 nan 4.420 nan 0.000 0.280 126 P C -1.031 176.371 177.300 0.170 0.000 1.244 126 P CA -0.282 62.923 63.100 0.175 0.000 0.784 126 P CB 1.333 33.129 31.700 0.160 0.000 0.913 127 L N 3.135 124.455 121.223 0.162 0.000 2.277 127 L HA 0.566 4.931 4.340 0.041 0.000 0.284 127 L C 0.472 177.384 176.870 0.070 0.000 1.028 127 L CA -0.515 54.394 54.840 0.113 0.000 0.835 127 L CB 0.224 42.350 42.059 0.113 0.000 1.215 127 L HN 0.442 nan 8.230 nan 0.000 0.425 128 A N 5.422 128.287 122.820 0.075 0.000 2.337 128 A HA 0.969 5.314 4.320 0.041 0.000 0.331 128 A C -2.398 175.228 177.584 0.070 0.000 1.137 128 A CA -1.219 50.865 52.037 0.079 0.000 0.807 128 A CB 0.435 19.545 19.000 0.184 0.000 1.250 128 A HN 0.551 nan 8.150 nan 0.000 0.468 129 P HA 0.534 nan 4.420 nan 0.000 0.274 129 P C 0.029 177.382 177.300 0.088 0.000 1.231 129 P CA 0.000 63.142 63.100 0.069 0.000 0.790 129 P CB 1.213 32.965 31.700 0.086 0.000 0.951 130 G N -1.183 107.653 108.800 0.059 0.000 2.642 130 G HA2 0.553 4.538 3.960 0.041 0.000 0.293 130 G HA3 0.553 4.538 3.960 0.041 0.000 0.293 130 G C 0.157 175.081 174.900 0.039 0.000 1.341 130 G CA -0.118 45.012 45.100 0.051 0.000 0.916 130 G HN 0.779 nan 8.290 nan 0.000 0.474 131 G N -0.411 108.409 108.800 0.034 0.000 5.426 131 G HA2 0.389 4.374 3.960 0.041 0.000 0.297 131 G HA3 0.389 4.374 3.960 0.041 0.000 0.297 131 G C 1.414 176.332 174.900 0.029 0.000 1.422 131 G CA 1.433 46.549 45.100 0.027 0.000 0.938 131 G HN 2.929 nan 8.290 nan 0.000 0.754 132 G N -1.228 107.592 108.800 0.033 0.000 2.270 132 G HA2 0.511 4.495 3.960 0.041 0.000 0.268 132 G HA3 0.511 4.495 3.960 0.041 0.000 0.268 132 G C 0.643 175.560 174.900 0.029 0.000 1.312 132 G CA 1.881 47.002 45.100 0.035 0.000 1.050 132 G HN 2.844 nan 8.290 nan 0.000 0.474 133 A N -1.168 121.668 122.820 0.026 0.000 2.060 133 A HA 0.010 4.354 4.320 0.041 0.000 0.267 133 A C 0.273 177.872 177.584 0.025 0.000 1.378 133 A CA 1.278 53.328 52.037 0.022 0.000 0.733 133 A CB -1.515 17.496 19.000 0.017 0.000 1.188 133 A HN 2.291 nan 8.150 nan 0.000 0.311 134 I N 2.349 122.937 120.570 0.029 0.000 2.352 134 I HA 0.440 4.634 4.170 0.041 0.000 0.290 134 I C 1.126 177.257 176.117 0.024 0.000 1.036 134 I CA 0.600 61.919 61.300 0.032 0.000 1.336 134 I CB 1.130 39.157 38.000 0.045 0.000 1.407 134 I HN 0.884 nan 8.210 nan 0.000 0.497 135 S N 4.462 120.174 115.700 0.020 0.000 2.588 135 S HA 0.375 4.870 4.470 0.041 0.000 0.245 135 S C -0.115 174.494 174.600 0.014 0.000 1.021 135 S CA -0.619 57.590 58.200 0.016 0.000 1.006 135 S CB -0.543 62.665 63.200 0.013 0.000 0.830 135 S HN 0.792 nan 8.310 nan 0.000 0.468 136 N N -0.101 118.609 118.700 0.016 0.000 2.452 136 N HA 0.252 5.017 4.740 0.041 0.000 0.277 136 N C 0.497 176.017 175.510 0.017 0.000 1.078 136 N CA -0.041 53.017 53.050 0.013 0.000 0.947 136 N CB 1.726 40.218 38.487 0.009 0.000 1.655 136 N HN 0.005 nan 8.380 nan 0.000 0.490 137 S N 2.896 118.605 115.700 0.014 0.000 2.399 137 S HA -0.001 4.493 4.470 0.041 0.000 0.231 137 S C 0.672 175.281 174.600 0.016 0.000 1.022 137 S CA 0.897 59.107 58.200 0.017 0.000 0.983 137 S CB 0.009 63.216 63.200 0.012 0.000 0.803 137 S HN 0.526 nan 8.310 nan 0.000 0.480 138 M N 2.397 121.999 119.600 0.003 0.000 2.144 138 M HA 0.413 4.917 4.480 0.041 0.000 0.356 138 M C -0.431 175.858 176.300 -0.019 0.000 1.217 138 M CA -0.290 55.002 55.300 -0.013 0.000 1.087 138 M CB 0.857 33.439 32.600 -0.030 0.000 1.609 138 M HN 0.050 nan 8.290 nan 0.000 0.467 139 V N 4.355 124.251 119.914 -0.030 0.000 2.427 139 V HA 0.505 4.649 4.120 0.041 0.000 0.286 139 V C 0.069 176.071 176.094 -0.155 0.000 1.034 139 V CA -0.340 61.926 62.300 -0.057 0.000 0.893 139 V CB 1.858 33.683 31.823 0.004 0.000 0.982 139 V HN 0.994 nan 8.190 nan 0.000 0.452 140 T N 6.911 121.380 114.554 -0.142 0.000 2.771 140 T HA 0.669 5.043 4.350 0.041 0.000 0.291 140 T C -0.630 173.928 174.700 -0.237 0.000 0.954 140 T CA -0.400 61.593 62.100 -0.178 0.000 1.045 140 T CB 0.579 69.396 68.868 -0.084 0.000 0.917 140 T HN 0.543 nan 8.240 nan 0.000 0.484 141 L N 2.995 124.013 121.223 -0.342 0.000 2.301 141 L HA 0.936 5.300 4.340 0.041 0.000 0.264 141 L C 0.746 177.495 176.870 -0.203 0.000 1.016 141 L CA -1.050 53.587 54.840 -0.339 0.000 0.821 141 L CB 2.331 44.051 42.059 -0.566 0.000 1.346 141 L HN 0.969 nan 8.230 nan 0.000 0.429 142 G N -0.969 107.859 108.800 0.047 0.000 2.749 142 G HA2 0.594 4.578 3.960 0.041 0.000 0.300 142 G HA3 0.594 4.578 3.960 0.041 0.000 0.300 142 G C -2.186 173.001 174.900 0.478 0.000 1.352 142 G CA -0.334 44.959 45.100 0.320 0.000 0.789 142 G HN 0.567 nan 8.290 nan 0.000 0.509 143 c N -0.160 118.671 118.600 0.385 0.000 2.599 143 c HA 0.561 5.156 4.570 0.041 0.000 0.354 143 c C -0.502 173.681 174.090 0.155 0.000 1.092 143 c CA -0.638 55.801 56.329 0.185 0.000 1.280 143 c CB 0.266 42.753 42.510 -0.038 0.000 1.829 143 c HN 0.803 nan 8.230 nan 0.000 0.454 144 L N 5.471 126.791 121.223 0.162 0.000 2.326 144 L HA 0.759 5.124 4.340 0.041 0.000 0.278 144 L C -0.547 176.372 176.870 0.082 0.000 1.092 144 L CA 0.396 55.336 54.840 0.166 0.000 0.810 144 L CB 1.149 43.358 42.059 0.250 0.000 1.153 144 L HN 0.478 nan 8.230 nan 0.000 0.439 145 V N 5.293 125.258 119.914 0.085 0.000 2.376 145 V HA 0.498 4.642 4.120 0.041 0.000 0.287 145 V C -0.383 175.799 176.094 0.148 0.000 1.015 145 V CA -0.657 61.662 62.300 0.031 0.000 0.834 145 V CB 1.188 33.017 31.823 0.011 0.000 1.001 145 V HN 0.816 nan 8.190 nan 0.000 0.428 146 N N 2.910 121.649 118.700 0.066 0.000 2.314 146 N HA 0.622 5.387 4.740 0.041 0.000 0.304 146 N C 0.325 175.929 175.510 0.156 0.000 1.073 146 N CA 0.641 53.779 53.050 0.146 0.000 0.822 146 N CB 1.963 40.560 38.487 0.184 0.000 1.280 146 N HN 1.020 nan 8.380 nan 0.000 0.489 147 G N 2.586 111.484 108.800 0.163 0.000 2.387 147 G HA2 -0.203 3.782 3.960 0.041 0.000 0.270 147 G HA3 -0.203 3.782 3.960 0.041 0.000 0.270 147 G C -0.906 174.114 174.900 0.200 0.000 0.957 147 G CA 0.852 46.026 45.100 0.122 0.000 1.352 147 G HN 0.760 nan 8.290 nan 0.000 0.457 148 Y N -0.461 119.936 120.300 0.162 0.000 2.524 148 Y HA 0.862 5.436 4.550 0.040 0.000 0.347 148 Y C -0.959 175.206 175.900 0.442 0.000 1.005 148 Y CA -3.024 55.195 58.100 0.198 0.000 1.025 148 Y CB 1.570 40.129 38.460 0.165 0.000 1.275 148 Y HN 0.473 nan 8.280 nan 0.000 0.460 149 F N 4.686 124.853 119.950 0.362 0.000 2.615 149 F HA 0.730 5.281 4.527 0.040 0.000 0.312 149 F C -2.855 173.199 175.800 0.423 0.000 1.119 149 F CA -2.130 56.080 58.000 0.351 0.000 0.979 149 F CB 2.668 41.748 39.000 0.134 0.000 1.266 149 F HN 0.438 nan 8.300 nan 0.000 0.444 150 P HA 0.250 nan 4.420 nan 0.000 0.310 150 P C -0.987 176.238 177.300 -0.124 0.000 1.309 150 P CA -0.349 62.374 63.100 -0.629 0.000 0.769 150 P CB 0.981 32.258 31.700 -0.705 0.000 1.327 151 E N 0.112 120.152 120.200 -0.267 0.000 2.392 151 E HA 0.230 4.605 4.350 0.041 0.000 0.259 151 E C -1.773 174.692 176.600 -0.226 0.000 1.108 151 E CA -0.783 55.475 56.400 -0.237 0.000 0.916 151 E CB -0.332 29.111 29.700 -0.427 0.000 0.989 151 E HN 0.425 nan 8.360 nan 0.000 0.432 152 P HA 0.333 nan 4.420 nan 0.000 0.292 152 P C -0.850 176.266 177.300 -0.307 0.000 1.304 152 P CA -0.626 62.352 63.100 -0.202 0.000 0.848 152 P CB 1.042 32.648 31.700 -0.157 0.000 1.260 153 V N -4.271 115.474 119.914 -0.281 0.000 3.046 153 V HA 0.835 4.980 4.120 0.041 0.000 0.316 153 V C -0.586 175.388 176.094 -0.200 0.000 1.104 153 V CA -0.556 61.545 62.300 -0.331 0.000 1.006 153 V CB 1.499 33.014 31.823 -0.514 0.000 1.058 153 V HN 0.514 nan 8.190 nan 0.000 0.440 154 T N 1.883 116.331 114.554 -0.176 0.000 2.847 154 T HA 0.623 4.998 4.350 0.041 0.000 0.291 154 T C -0.652 173.965 174.700 -0.138 0.000 0.998 154 T CA -0.289 61.735 62.100 -0.127 0.000 0.967 154 T CB 1.250 70.054 68.868 -0.107 0.000 0.954 154 T HN 0.720 nan 8.240 nan 0.000 0.441 155 V N 4.467 124.308 119.914 -0.122 0.000 2.417 155 V HA 0.771 4.916 4.120 0.041 0.000 0.291 155 V C 0.486 176.489 176.094 -0.152 0.000 1.024 155 V CA -0.710 61.486 62.300 -0.173 0.000 0.861 155 V CB 1.493 33.227 31.823 -0.148 0.000 0.985 155 V HN 1.072 nan 8.190 nan 0.000 0.436 156 T N 0.270 114.683 114.554 -0.234 0.000 2.887 156 T HA 0.732 5.107 4.350 0.041 0.000 0.292 156 T C -1.450 173.074 174.700 -0.294 0.000 1.087 156 T CA -0.788 61.232 62.100 -0.134 0.000 1.009 156 T CB 1.860 70.698 68.868 -0.051 0.000 1.203 156 T HN 0.435 nan 8.240 nan 0.000 0.518 157 W N 0.607 121.891 121.300 -0.026 0.000 2.656 157 W HA 0.565 5.251 4.660 0.043 0.000 0.327 157 W C -0.318 176.192 176.519 -0.015 0.000 1.041 157 W CA -0.381 56.950 57.345 -0.023 0.000 1.229 157 W CB 0.950 30.389 29.460 -0.035 0.000 1.397 157 W HN 0.799 nan 8.180 nan 0.000 0.479 158 N N 2.514 121.336 118.700 0.203 0.000 2.650 158 N HA -0.202 4.563 4.740 0.041 0.000 0.272 158 N C 0.628 176.182 175.510 0.074 0.000 1.058 158 N CA 1.481 54.608 53.050 0.127 0.000 0.765 158 N CB -1.177 37.394 38.487 0.140 0.000 0.902 158 N HN 0.916 nan 8.380 nan 0.000 0.551 159 A N -1.591 121.250 122.820 0.036 0.000 3.408 159 A HA -0.097 4.248 4.320 0.041 0.000 0.269 159 A C 1.887 179.485 177.584 0.023 0.000 1.124 159 A CA 2.452 54.499 52.037 0.017 0.000 0.999 159 A CB -1.556 17.455 19.000 0.019 0.000 1.067 159 A HN 2.193 nan 8.150 nan 0.000 0.815 160 G N -3.659 105.167 108.800 0.045 0.000 2.192 160 G HA2 -0.018 3.967 3.960 0.041 0.000 0.193 160 G HA3 -0.018 3.967 3.960 0.041 0.000 0.193 160 G C 0.971 175.902 174.900 0.052 0.000 0.999 160 G CA 0.940 46.068 45.100 0.046 0.000 0.659 160 G HN 1.379 nan 8.290 nan 0.000 0.503 161 S N -0.278 115.458 115.700 0.059 0.000 2.402 161 S HA 0.136 4.631 4.470 0.041 0.000 0.229 161 S C 1.092 175.719 174.600 0.045 0.000 1.021 161 S CA 0.530 58.758 58.200 0.048 0.000 0.974 161 S CB -0.044 63.187 63.200 0.051 0.000 0.800 161 S HN 0.331 nan 8.310 nan 0.000 0.484 162 L N 2.358 123.623 121.223 0.070 0.000 2.358 162 L HA 0.260 4.624 4.340 0.041 0.000 0.274 162 L C 1.544 178.433 176.870 0.031 0.000 1.136 162 L CA 0.087 54.950 54.840 0.037 0.000 0.970 162 L CB -0.188 41.893 42.059 0.038 0.000 1.314 162 L HN 0.240 nan 8.230 nan 0.000 0.427 163 G N 2.308 111.112 108.800 0.005 0.000 2.396 163 G HA2 -0.084 3.901 3.960 0.041 0.000 0.214 163 G HA3 -0.084 3.901 3.960 0.041 0.000 0.214 163 G C 0.733 175.615 174.900 -0.029 0.000 1.166 163 G CA 0.402 45.502 45.100 -0.000 0.000 0.793 163 G HN 0.576 nan 8.290 nan 0.000 0.533 164 S N -2.053 113.612 115.700 -0.058 0.000 2.704 164 S HA 0.581 5.076 4.470 0.041 0.000 0.305 164 S C 0.882 175.389 174.600 -0.156 0.000 1.107 164 S CA 0.164 58.309 58.200 -0.091 0.000 0.993 164 S CB 1.741 64.900 63.200 -0.068 0.000 1.110 164 S HN 1.494 nan 8.310 nan 0.000 0.534 165 G N -0.764 107.909 108.800 -0.211 0.000 2.143 165 G HA2 -0.198 3.787 3.960 0.041 0.000 0.249 165 G HA3 -0.198 3.787 3.960 0.041 0.000 0.249 165 G C -0.175 174.451 174.900 -0.457 0.000 0.981 165 G CA 0.055 44.971 45.100 -0.307 0.000 0.665 165 G HN 1.165 nan 8.290 nan 0.000 0.528 166 V N 2.776 122.444 119.914 -0.410 0.000 2.334 166 V HA 0.483 4.627 4.120 0.041 0.000 0.281 166 V C -0.286 175.618 176.094 -0.317 0.000 1.016 166 V CA -1.059 61.048 62.300 -0.322 0.000 0.832 166 V CB 1.304 33.068 31.823 -0.098 0.000 0.999 166 V HN 0.332 nan 8.190 nan 0.000 0.439 167 H N 2.506 121.512 119.070 -0.107 0.000 2.581 167 H HA 0.404 4.983 4.556 0.039 0.000 0.308 167 H C -0.012 175.130 175.328 -0.310 0.000 1.040 167 H CA -0.453 55.420 56.048 -0.291 0.000 1.231 167 H CB 1.586 31.070 29.762 -0.462 0.000 1.396 167 H HN 0.455 nan 8.280 nan 0.000 0.467 168 T N 5.472 119.941 114.554 -0.141 0.000 2.753 168 T HA 0.264 4.638 4.350 0.041 0.000 0.297 168 T C 0.318 174.920 174.700 -0.164 0.000 0.981 168 T CA -0.465 61.605 62.100 -0.049 0.000 0.956 168 T CB -0.202 68.681 68.868 0.026 0.000 0.936 168 T HN 0.198 nan 8.240 nan 0.000 0.463 169 F N 3.925 123.937 119.950 0.103 0.000 2.399 169 F HA 0.302 4.853 4.527 0.040 0.000 0.342 169 F C -0.946 174.897 175.800 0.072 0.000 1.106 169 F CA -2.129 55.918 58.000 0.078 0.000 1.196 169 F CB 0.220 39.268 39.000 0.080 0.000 1.163 169 F HN 0.422 nan 8.300 nan 0.000 0.547 170 P HA -0.126 nan 4.420 nan 0.000 0.206 170 P C -0.630 176.755 177.300 0.143 0.000 1.142 170 P CA 2.178 65.359 63.100 0.133 0.000 0.946 170 P CB 0.057 31.828 31.700 0.119 0.000 0.777 171 A N -4.432 118.489 122.820 0.168 0.000 2.625 171 A HA 0.418 4.763 4.320 0.041 0.000 0.330 171 A C -1.674 176.030 177.584 0.201 0.000 0.829 171 A CA -0.273 51.876 52.037 0.186 0.000 0.560 171 A CB -0.211 18.856 19.000 0.112 0.000 1.504 171 A HN 0.146 nan 8.150 nan 0.000 0.428 172 V N 1.307 121.367 119.914 0.243 0.000 2.969 172 V HA 0.666 4.810 4.120 0.041 0.000 0.304 172 V C -1.060 175.107 176.094 0.122 0.000 1.192 172 V CA -0.638 61.770 62.300 0.179 0.000 0.962 172 V CB 1.892 33.776 31.823 0.101 0.000 1.045 172 V HN 1.062 nan 8.190 nan 0.000 0.428 173 L N 5.587 126.816 121.223 0.011 0.000 2.312 173 L HA 0.518 4.883 4.340 0.041 0.000 0.281 173 L C 0.862 177.678 176.870 -0.089 0.000 1.070 173 L CA -0.102 54.636 54.840 -0.170 0.000 0.805 173 L CB 1.734 43.663 42.059 -0.216 0.000 1.174 173 L HN 0.890 nan 8.230 nan 0.000 0.434 174 Q N 0.586 120.323 119.800 -0.106 0.000 2.631 174 Q HA 0.164 4.528 4.340 0.041 0.000 0.220 174 Q C 0.196 176.145 176.000 -0.084 0.000 0.819 174 Q CA 0.069 55.832 55.803 -0.067 0.000 0.914 174 Q CB 0.882 29.598 28.738 -0.037 0.000 1.248 174 Q HN 0.491 nan 8.270 nan 0.000 0.629 175 S N 2.291 117.928 115.700 -0.105 0.000 2.128 175 S HA 0.250 4.745 4.470 0.041 0.000 0.157 175 S C -1.062 173.437 174.600 -0.168 0.000 1.650 175 S CA -0.382 57.751 58.200 -0.112 0.000 1.269 175 S CB 0.343 63.496 63.200 -0.079 0.000 1.227 175 S HN 0.264 nan 8.310 nan 0.000 0.405 176 D N 1.252 121.516 120.400 -0.227 0.000 2.983 176 D HA -0.163 4.501 4.640 0.041 0.000 0.225 176 D C -0.378 175.704 176.300 -0.362 0.000 1.174 176 D CA 1.054 54.834 54.000 -0.366 0.000 0.831 176 D CB -0.938 39.607 40.800 -0.425 0.000 1.104 176 D HN 0.440 nan 8.370 nan 0.000 0.421 177 L N -0.293 120.775 121.223 -0.258 0.000 2.401 177 L HA 0.453 4.818 4.340 0.041 0.000 0.266 177 L C -0.130 176.578 176.870 -0.271 0.000 0.991 177 L CA -0.980 53.758 54.840 -0.171 0.000 0.818 177 L CB 1.739 43.752 42.059 -0.077 0.000 1.321 177 L HN -0.169 nan 8.230 nan 0.000 0.413 178 Y N 0.304 120.440 120.300 -0.274 0.000 2.419 178 Y HA 0.546 5.120 4.550 0.040 0.000 0.328 178 Y C 0.140 175.826 175.900 -0.356 0.000 1.162 178 Y CA -0.376 57.425 58.100 -0.499 0.000 1.174 178 Y CB 2.272 40.046 38.460 -1.144 0.000 1.228 178 Y HN 0.372 nan 8.280 nan 0.000 0.473 179 T N 4.687 119.311 114.554 0.116 0.000 3.109 179 T HA 0.509 4.883 4.350 0.041 0.000 0.311 179 T C -1.325 173.530 174.700 0.259 0.000 1.011 179 T CA -0.743 61.490 62.100 0.222 0.000 1.026 179 T CB 0.607 69.561 68.868 0.143 0.000 1.047 179 T HN 0.599 nan 8.240 nan 0.000 0.448 180 L N 0.109 121.520 121.223 0.314 0.000 2.393 180 L HA 0.981 5.345 4.340 0.041 0.000 0.260 180 L C -0.951 176.048 176.870 0.214 0.000 1.002 180 L CA -0.784 54.209 54.840 0.257 0.000 0.818 180 L CB 2.403 44.630 42.059 0.279 0.000 1.369 180 L HN 0.503 nan 8.230 nan 0.000 0.412 181 S N 0.938 116.771 115.700 0.223 0.000 2.621 181 S HA 0.708 5.203 4.470 0.041 0.000 0.302 181 S C -0.631 174.209 174.600 0.401 0.000 1.093 181 S CA -0.633 57.706 58.200 0.231 0.000 1.017 181 S CB 1.807 65.072 63.200 0.108 0.000 1.077 181 S HN 0.725 nan 8.310 nan 0.000 0.517 182 S N 1.105 117.031 115.700 0.376 0.000 2.542 182 S HA 0.763 5.258 4.470 0.041 0.000 0.293 182 S C -0.896 174.011 174.600 0.511 0.000 1.089 182 S CA -0.641 57.840 58.200 0.468 0.000 0.961 182 S CB 0.958 64.397 63.200 0.399 0.000 1.062 182 S HN 0.829 nan 8.310 nan 0.000 0.483 183 S N 2.128 118.085 115.700 0.428 0.000 2.526 183 S HA 0.835 5.330 4.470 0.041 0.000 0.293 183 S C -1.058 173.454 174.600 -0.147 0.000 1.092 183 S CA -0.748 57.571 58.200 0.198 0.000 0.980 183 S CB 1.550 64.936 63.200 0.310 0.000 1.048 183 S HN 0.822 nan 8.310 nan 0.000 0.483 184 V N 2.307 121.943 119.914 -0.462 0.000 2.760 184 V HA 0.797 4.941 4.120 0.041 0.000 0.309 184 V C -0.754 175.040 176.094 -0.500 0.000 1.077 184 V CA -0.199 61.665 62.300 -0.727 0.000 0.910 184 V CB 2.284 33.171 31.823 -1.559 0.000 1.008 184 V HN 1.279 nan 8.190 nan 0.000 0.424 185 T N 3.978 118.303 114.554 -0.380 0.000 2.772 185 T HA 0.762 5.137 4.350 0.041 0.000 0.288 185 T C -0.586 173.979 174.700 -0.225 0.000 0.994 185 T CA -0.468 61.476 62.100 -0.260 0.000 0.951 185 T CB 1.061 69.827 68.868 -0.169 0.000 0.933 185 T HN 1.255 nan 8.240 nan 0.000 0.447 186 V N 0.506 120.300 119.914 -0.201 0.000 2.823 186 V HA 0.800 4.944 4.120 0.041 0.000 0.312 186 V C -2.989 173.078 176.094 -0.045 0.000 1.072 186 V CA -3.309 58.918 62.300 -0.122 0.000 0.937 186 V CB 1.514 33.262 31.823 -0.125 0.000 1.013 186 V HN 0.567 nan 8.190 nan 0.000 0.430 187 P HA 0.161 nan 4.420 nan 0.000 0.270 187 P C 0.987 178.335 177.300 0.079 0.000 1.227 187 P CA -0.049 63.067 63.100 0.026 0.000 0.788 187 P CB 0.601 32.315 31.700 0.023 0.000 0.926 188 V N 0.323 120.286 119.914 0.081 0.000 2.719 188 V HA -0.149 3.996 4.120 0.041 0.000 0.252 188 V C 2.090 178.237 176.094 0.089 0.000 1.065 188 V CA 1.914 64.283 62.300 0.115 0.000 1.086 188 V CB -1.216 30.657 31.823 0.084 0.000 0.700 188 V HN 0.528 nan 8.190 nan 0.000 0.467 189 S N 0.379 116.115 115.700 0.060 0.000 2.382 189 S HA -0.183 4.311 4.470 0.041 0.000 0.228 189 S C 2.073 176.708 174.600 0.059 0.000 1.027 189 S CA 1.933 60.159 58.200 0.043 0.000 0.991 189 S CB -0.366 62.851 63.200 0.029 0.000 0.823 189 S HN 0.690 nan 8.310 nan 0.000 0.469 190 T N -0.683 113.923 114.554 0.088 0.000 2.951 190 T HA -0.014 4.361 4.350 0.041 0.000 0.268 190 T C -0.002 174.824 174.700 0.209 0.000 1.073 190 T CA 0.660 62.829 62.100 0.115 0.000 1.134 190 T CB -0.018 68.906 68.868 0.093 0.000 0.884 190 T HN 0.551 nan 8.240 nan 0.000 0.479 191 W N 1.461 122.757 121.300 -0.007 0.000 3.097 191 W HA 0.439 5.102 4.660 0.005 0.000 0.335 191 W C -2.749 173.771 176.519 0.002 0.000 1.114 191 W CA -2.227 55.117 57.345 -0.001 0.000 1.231 191 W CB 1.650 31.105 29.460 -0.009 0.000 1.388 191 W HN -0.210 nan 8.180 nan 0.000 0.485 192 P HA -0.001 nan 4.420 nan 0.000 0.255 192 P C 1.336 178.437 177.300 -0.332 0.000 1.301 192 P CA 0.664 63.166 63.100 -0.997 0.000 0.817 192 P CB 0.590 31.672 31.700 -1.030 0.000 1.259 193 S N -0.428 115.181 115.700 -0.152 0.000 2.419 193 S HA -0.115 4.379 4.470 0.041 0.000 0.235 193 S C 0.717 175.316 174.600 -0.003 0.000 1.019 193 S CA 1.084 59.250 58.200 -0.057 0.000 0.982 193 S CB -0.262 62.926 63.200 -0.019 0.000 0.789 193 S HN 0.254 nan 8.310 nan 0.000 0.490 194 E N -0.592 119.640 120.200 0.053 0.000 2.359 194 E HA 0.643 5.018 4.350 0.041 0.000 0.266 194 E C -1.221 175.476 176.600 0.160 0.000 0.920 194 E CA -0.773 55.683 56.400 0.094 0.000 0.788 194 E CB 1.885 31.647 29.700 0.104 0.000 1.279 194 E HN 0.174 nan 8.360 nan 0.000 0.438 195 A N 1.475 124.383 122.820 0.146 0.000 2.366 195 A HA 0.299 4.644 4.320 0.041 0.000 0.322 195 A C -0.522 177.191 177.584 0.215 0.000 1.397 195 A CA -0.409 51.736 52.037 0.181 0.000 0.984 195 A CB 0.236 19.306 19.000 0.118 0.000 1.149 195 A HN 0.280 nan 8.150 nan 0.000 0.540 196 V N 5.204 125.299 119.914 0.302 0.000 2.353 196 V HA 0.541 4.686 4.120 0.041 0.000 0.264 196 V C 0.350 176.635 176.094 0.317 0.000 1.049 196 V CA 0.489 62.952 62.300 0.272 0.000 0.896 196 V CB 0.741 32.657 31.823 0.155 0.000 1.025 196 V HN 0.985 nan 8.190 nan 0.000 0.475 197 T N 3.975 118.694 114.554 0.275 0.000 2.888 197 T HA 0.597 4.971 4.350 0.041 0.000 0.284 197 T C -0.084 174.625 174.700 0.015 0.000 1.017 197 T CA -0.558 61.635 62.100 0.155 0.000 1.022 197 T CB 1.228 70.138 68.868 0.070 0.000 1.013 197 T HN 1.010 nan 8.240 nan 0.000 0.465 198 c N 1.864 120.262 118.600 -0.337 0.000 2.358 198 c HA 0.686 5.281 4.570 0.041 0.000 0.342 198 c C -0.033 173.786 174.090 -0.450 0.000 1.234 198 c CA -0.993 54.830 56.329 -0.844 0.000 1.969 198 c CB -0.682 40.991 42.510 -1.395 0.000 2.346 198 c HN 0.957 nan 8.230 nan 0.000 0.525 199 N N 1.760 120.205 118.700 -0.425 0.000 2.936 199 N HA 0.426 5.191 4.740 0.041 0.000 0.243 199 N C -0.862 174.508 175.510 -0.233 0.000 1.149 199 N CA -0.381 52.523 53.050 -0.244 0.000 0.914 199 N CB 1.301 39.692 38.487 -0.160 0.000 1.179 199 N HN 0.622 nan 8.380 nan 0.000 0.502 200 V N 1.542 121.325 119.914 -0.219 0.000 2.488 200 V HA 0.573 4.718 4.120 0.041 0.000 0.277 200 V C 0.387 176.399 176.094 -0.137 0.000 1.046 200 V CA -0.446 61.740 62.300 -0.190 0.000 0.986 200 V CB 0.788 32.497 31.823 -0.191 0.000 0.989 200 V HN 0.577 nan 8.190 nan 0.000 0.475 201 A N 3.785 126.528 122.820 -0.128 0.000 2.365 201 A HA 0.764 5.109 4.320 0.041 0.000 0.318 201 A C -0.882 176.654 177.584 -0.079 0.000 1.091 201 A CA -0.581 51.402 52.037 -0.089 0.000 0.763 201 A CB 1.016 19.964 19.000 -0.087 0.000 1.248 201 A HN 1.010 nan 8.150 nan 0.000 0.442 202 H N 3.498 122.484 119.070 -0.140 0.000 3.036 202 H HA 0.393 4.974 4.556 0.041 0.000 0.295 202 H C -2.045 173.234 175.328 -0.081 0.000 1.124 202 H CA -1.582 54.383 56.048 -0.139 0.000 1.507 202 H CB 1.775 31.451 29.762 -0.144 0.000 1.591 202 H HN 0.392 nan 8.280 nan 0.000 0.510 203 P HA -0.236 nan 4.420 nan 0.000 0.215 203 P C 1.286 178.584 177.300 -0.003 0.000 1.157 203 P CA 1.798 64.854 63.100 -0.074 0.000 0.874 203 P CB 0.226 31.855 31.700 -0.118 0.000 0.790 204 A N 1.323 124.137 122.820 -0.011 0.000 1.842 204 A HA -0.198 4.146 4.320 0.041 0.000 0.217 204 A C 2.353 180.039 177.584 0.170 0.000 1.206 204 A CA 3.135 55.230 52.037 0.096 0.000 0.630 204 A CB -1.756 17.320 19.000 0.126 0.000 0.839 204 A HN 0.401 nan 8.150 nan 0.000 0.447 205 S N -1.004 114.879 115.700 0.306 0.000 2.727 205 S HA 0.381 4.875 4.470 0.041 0.000 0.226 205 S C 0.983 175.630 174.600 0.077 0.000 0.963 205 S CA 1.083 59.361 58.200 0.130 0.000 0.950 205 S CB -0.674 62.532 63.200 0.009 0.000 0.779 205 S HN 2.070 nan 8.310 nan 0.000 0.532 206 A N -0.022 122.850 122.820 0.087 0.000 2.799 206 A HA -0.161 4.184 4.320 0.041 0.000 0.287 206 A C 0.494 178.093 177.584 0.024 0.000 1.484 206 A CA 1.102 53.164 52.037 0.041 0.000 0.813 206 A CB -2.758 16.256 19.000 0.023 0.000 1.009 206 A HN 0.632 nan 8.150 nan 0.000 0.545 207 T N 0.803 115.378 114.554 0.035 0.000 2.817 207 T HA 0.556 4.931 4.350 0.041 0.000 0.293 207 T C 0.161 174.854 174.700 -0.011 0.000 0.964 207 T CA 0.290 62.388 62.100 -0.003 0.000 1.085 207 T CB 1.487 70.331 68.868 -0.040 0.000 0.921 207 T HN 0.534 nan 8.240 nan 0.000 0.502 208 S N 2.147 117.829 115.700 -0.030 0.000 2.707 208 S HA 0.575 5.070 4.470 0.041 0.000 0.303 208 S C -0.674 173.895 174.600 -0.053 0.000 1.132 208 S CA -0.656 57.518 58.200 -0.043 0.000 1.046 208 S CB 1.020 64.198 63.200 -0.036 0.000 1.004 208 S HN 0.509 nan 8.310 nan 0.000 0.483 209 V N 3.394 123.264 119.914 -0.073 0.000 2.656 209 V HA 0.535 4.680 4.120 0.041 0.000 0.307 209 V C -1.157 174.883 176.094 -0.091 0.000 1.051 209 V CA -0.855 61.399 62.300 -0.077 0.000 0.893 209 V CB 2.242 34.010 31.823 -0.092 0.000 0.999 209 V HN 0.703 nan 8.190 nan 0.000 0.426 210 D N 3.666 124.024 120.400 -0.069 0.000 2.471 210 D HA 0.426 5.090 4.640 0.041 0.000 0.245 210 D C -0.419 175.852 176.300 -0.048 0.000 1.116 210 D CA -0.428 53.528 54.000 -0.073 0.000 0.853 210 D CB 1.582 42.352 40.800 -0.049 0.000 1.123 210 D HN 0.252 nan 8.370 nan 0.000 0.540 211 K N 1.208 121.570 120.400 -0.064 0.000 2.265 211 K HA 0.680 5.025 4.320 0.041 0.000 0.267 211 K C -0.271 176.346 176.600 0.028 0.000 0.994 211 K CA -0.707 55.573 56.287 -0.012 0.000 0.860 211 K CB 2.298 34.793 32.500 -0.008 0.000 1.099 211 K HN 0.429 nan 8.250 nan 0.000 0.448 212 A N 4.159 127.023 122.820 0.073 0.000 2.386 212 A HA 0.392 4.736 4.320 0.041 0.000 0.248 212 A C 0.204 177.895 177.584 0.178 0.000 1.082 212 A CA -0.406 51.711 52.037 0.134 0.000 0.789 212 A CB 0.199 19.274 19.000 0.125 0.000 1.025 212 A HN 0.580 nan 8.150 nan 0.000 0.490 213 I N 1.676 122.401 120.570 0.260 0.000 2.321 213 I HA 0.319 4.514 4.170 0.041 0.000 0.291 213 I C 0.187 176.555 176.117 0.418 0.000 0.998 213 I CA 0.128 61.607 61.300 0.298 0.000 1.227 213 I CB 0.552 38.691 38.000 0.232 0.000 1.368 213 I HN 0.419 nan 8.210 nan 0.000 0.466 214 S N 7.249 123.141 115.700 0.320 0.000 2.501 214 S HA 0.578 5.072 4.470 0.041 0.000 0.301 214 S C -2.333 172.430 174.600 0.271 0.000 1.096 214 S CA -1.087 57.263 58.200 0.251 0.000 1.063 214 S CB 1.675 64.959 63.200 0.140 0.000 1.042 214 S HN 0.408 nan 8.310 nan 0.000 0.494 215 P HA 0.114 nan 4.420 nan 0.000 0.267 215 P C 0.082 177.431 177.300 0.081 0.000 1.209 215 P CA -0.443 62.711 63.100 0.089 0.000 0.763 215 P CB 0.126 31.748 31.700 -0.129 0.000 0.816 216 V N 0.000 119.976 119.914 0.104 0.000 2.409 216 V HA 0.000 4.145 4.120 0.041 0.000 0.244 216 V CA 0.000 62.343 62.300 0.072 0.000 1.235 216 V CB 0.000 31.867 31.823 0.073 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556