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 1d02_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSGRLNWQAL AGLKASGAEQ NLYNVFNAVF EGTKYVLYEK PKHLKNLYAQ DATA SEQUENCE VVLPDDVIKE IFNPLIDLST TQWGVSPAFA IENTETHKIL FGEIKRQDGW DATA SEQUENCE VEGKDPSAGR GNAHERSCKL FTPGLLKAYR TIGGINDEEI LPFWVVFEGD DATA SEQUENCE ITRDPKRVRE ITFWYDHYQD NYFMWRPNES GEKLVQHFNE KLKKYLD 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.829 176.870 -0.068 0.000 1.165 6 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 6 L CB 0.000 41.987 42.059 -0.121 0.000 0.961 7 S N 0.543 116.220 115.700 -0.038 0.000 2.579 7 S HA 0.324 4.794 4.470 -0.000 0.000 0.275 7 S C 1.084 175.687 174.600 0.004 0.000 1.345 7 S CA 0.334 58.530 58.200 -0.007 0.000 1.031 7 S CB 1.582 64.793 63.200 0.018 0.000 0.892 7 S HN 0.795 nan 8.310 nan 0.000 0.529 8 G N 1.476 110.314 108.800 0.064 0.000 3.284 8 G HA2 0.138 4.098 3.960 -0.000 0.000 0.236 8 G HA3 0.138 4.098 3.960 -0.000 0.000 0.236 8 G C 0.486 175.538 174.900 0.253 0.000 1.158 8 G CA -0.669 44.550 45.100 0.197 0.000 0.774 8 G HN 0.653 nan 8.290 nan 0.000 0.545 9 R N 0.363 120.959 120.500 0.160 0.000 2.585 9 R HA 0.186 4.526 4.340 -0.000 0.000 0.275 9 R C -0.058 176.338 176.300 0.159 0.000 1.018 9 R CA 0.214 56.416 56.100 0.171 0.000 1.072 9 R CB 0.752 31.136 30.300 0.141 0.000 0.953 9 R HN 0.174 nan 8.270 nan 0.000 0.419 10 L N 1.748 123.028 121.223 0.095 0.000 2.387 10 L HA 0.215 4.555 4.340 -0.000 0.000 0.266 10 L C 0.929 177.644 176.870 -0.258 0.000 1.059 10 L CA -0.762 53.996 54.840 -0.136 0.000 0.801 10 L CB 0.663 42.425 42.059 -0.495 0.000 1.223 10 L HN 0.476 nan 8.230 nan 0.000 0.456 11 N N 0.558 119.114 118.700 -0.240 0.000 3.124 11 N HA 0.041 4.781 4.740 -0.000 0.000 0.284 11 N C 0.458 175.863 175.510 -0.175 0.000 1.209 11 N CA -0.042 52.933 53.050 -0.125 0.000 1.149 11 N CB 0.099 38.562 38.487 -0.040 0.000 1.434 11 N HN 0.473 nan 8.380 nan 0.000 0.529 12 W N 0.860 122.177 121.300 0.028 0.000 2.392 12 W HA -0.088 4.572 4.660 -0.000 0.000 0.279 12 W C 2.030 178.549 176.519 -0.000 0.000 1.225 12 W CA 0.178 57.525 57.345 0.002 0.000 1.233 12 W CB 0.124 29.586 29.460 0.004 0.000 1.122 12 W HN 0.468 nan 8.180 nan 0.000 0.561 13 Q N 0.235 120.151 119.800 0.193 0.000 2.050 13 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 13 Q C 2.525 178.566 176.000 0.068 0.000 0.980 13 Q CA 1.911 57.784 55.803 0.117 0.000 0.840 13 Q CB -0.668 28.123 28.738 0.089 0.000 0.898 13 Q HN 0.304 nan 8.270 nan 0.000 0.424 14 A N 0.678 123.520 122.820 0.036 0.000 1.902 14 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 14 A C 2.034 179.615 177.584 -0.005 0.000 1.181 14 A CA 1.243 53.285 52.037 0.008 0.000 0.623 14 A CB -0.639 18.355 19.000 -0.011 0.000 0.818 14 A HN 0.368 nan 8.150 nan 0.000 0.443 15 L N -0.217 120.995 121.223 -0.020 0.000 2.046 15 L HA -0.042 4.297 4.340 -0.000 0.000 0.208 15 L C 2.623 179.512 176.870 0.031 0.000 1.077 15 L CA 2.187 57.010 54.840 -0.028 0.000 0.747 15 L CB -0.770 41.255 42.059 -0.056 0.000 0.896 15 L HN 0.328 nan 8.230 nan 0.000 0.432 16 A N -0.590 122.274 122.820 0.074 0.000 1.972 16 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 16 A C 2.314 179.924 177.584 0.043 0.000 1.169 16 A CA 1.454 53.532 52.037 0.069 0.000 0.635 16 A CB -1.491 17.558 19.000 0.082 0.000 0.810 16 A HN 0.540 nan 8.150 nan 0.000 0.446 17 G N -0.253 108.567 108.800 0.034 0.000 2.408 17 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 17 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 17 G C 1.470 176.380 174.900 0.018 0.000 1.150 17 G CA 1.094 46.208 45.100 0.024 0.000 0.776 17 G HN 0.494 nan 8.290 nan 0.000 0.542 18 L N 0.843 122.073 121.223 0.012 0.000 2.017 18 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 18 L C 2.652 179.532 176.870 0.016 0.000 1.073 18 L CA 2.593 57.437 54.840 0.008 0.000 0.745 18 L CB -0.519 41.535 42.059 -0.008 0.000 0.894 18 L HN 0.239 nan 8.230 nan 0.000 0.432 19 K N -0.562 119.852 120.400 0.023 0.000 2.032 19 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 19 K C 1.946 178.561 176.600 0.025 0.000 1.048 19 K CA 1.490 57.795 56.287 0.031 0.000 0.927 19 K CB -0.312 32.213 32.500 0.042 0.000 0.712 19 K HN 0.460 nan 8.250 nan 0.000 0.441 20 A N 0.930 123.764 122.820 0.024 0.000 2.019 20 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 20 A C 1.917 179.511 177.584 0.016 0.000 1.164 20 A CA 1.821 53.870 52.037 0.020 0.000 0.644 20 A CB -0.556 18.457 19.000 0.021 0.000 0.805 20 A HN 0.551 nan 8.150 nan 0.000 0.449 21 S N -1.277 114.432 115.700 0.016 0.000 2.660 21 S HA 0.315 4.785 4.470 -0.000 0.000 0.223 21 S C 1.527 176.134 174.600 0.012 0.000 0.963 21 S CA 1.021 59.229 58.200 0.013 0.000 0.932 21 S CB -0.822 62.386 63.200 0.013 0.000 0.775 21 S HN 1.826 nan 8.310 nan 0.000 0.531 22 G N 0.983 109.791 108.800 0.013 0.000 2.205 22 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.269 22 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.269 22 G C 0.418 175.324 174.900 0.010 0.000 0.977 22 G CA 0.279 45.385 45.100 0.011 0.000 0.652 22 G HN 1.479 nan 8.290 nan 0.000 0.539 23 A N 0.757 123.585 122.820 0.013 0.000 2.540 23 A HA 0.459 4.779 4.320 -0.000 0.000 0.239 23 A C 1.012 178.605 177.584 0.015 0.000 1.061 23 A CA 0.685 52.731 52.037 0.014 0.000 0.758 23 A CB 0.270 19.280 19.000 0.017 0.000 0.991 23 A HN 1.053 nan 8.150 nan 0.000 0.502 24 E N 3.483 123.690 120.200 0.012 0.000 2.415 24 E HA 0.003 4.353 4.350 -0.000 0.000 0.260 24 E C -0.644 175.971 176.600 0.024 0.000 1.016 24 E CA 0.302 56.705 56.400 0.006 0.000 0.924 24 E CB 0.087 29.787 29.700 -0.000 0.000 0.961 24 E HN 0.592 nan 8.360 nan 0.000 0.459 25 Q N 3.210 123.028 119.800 0.030 0.000 2.267 25 Q HA 0.266 4.606 4.340 -0.000 0.000 0.255 25 Q C -0.363 175.713 176.000 0.127 0.000 0.923 25 Q CA -0.388 55.469 55.803 0.089 0.000 0.925 25 Q CB 0.671 29.494 28.738 0.142 0.000 1.195 25 Q HN 0.664 nan 8.270 nan 0.000 0.417 26 N N 0.779 119.594 118.700 0.193 0.000 2.469 26 N HA 0.221 4.961 4.740 -0.000 0.000 0.286 26 N C 0.047 175.716 175.510 0.264 0.000 1.275 26 N CA -0.868 52.338 53.050 0.260 0.000 0.790 26 N CB 0.806 39.416 38.487 0.206 0.000 1.446 26 N HN 0.503 nan 8.380 nan 0.000 0.501 27 L N -0.594 120.733 121.223 0.172 0.000 2.079 27 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 27 L C 1.230 177.911 176.870 -0.316 0.000 1.081 27 L CA 1.611 56.294 54.840 -0.263 0.000 0.752 27 L CB -0.315 41.413 42.059 -0.552 0.000 0.896 27 L HN 0.634 nan 8.230 nan 0.000 0.433 28 Y N 0.330 120.619 120.300 -0.019 0.000 2.133 28 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 28 Y C 2.557 178.436 175.900 -0.034 0.000 1.134 28 Y CA 1.531 59.622 58.100 -0.016 0.000 1.133 28 Y CB -0.867 37.606 38.460 0.022 0.000 0.987 28 Y HN 0.469 nan 8.280 nan 0.000 0.502 29 N N 0.211 118.990 118.700 0.131 0.000 2.309 29 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 29 N C 1.485 176.957 175.510 -0.063 0.000 1.018 29 N CA 1.355 54.431 53.050 0.043 0.000 0.876 29 N CB -1.145 37.372 38.487 0.051 0.000 0.972 29 N HN 0.219 nan 8.380 nan 0.000 0.434 30 V N 0.080 119.912 119.914 -0.138 0.000 2.270 30 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 30 V C 1.903 177.674 176.094 -0.540 0.000 1.043 30 V CA 1.538 63.639 62.300 -0.332 0.000 1.014 30 V CB -0.742 30.815 31.823 -0.445 0.000 0.645 30 V HN 0.161 nan 8.190 nan 0.000 0.447 31 F N 0.552 120.198 119.950 -0.505 0.000 2.234 31 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 31 F C 2.242 177.628 175.800 -0.690 0.000 1.087 31 F CA 1.720 59.208 58.000 -0.854 0.000 1.340 31 F CB -0.496 37.947 39.000 -0.928 0.000 1.031 31 F HN 0.203 nan 8.300 nan 0.000 0.500 32 N N -0.011 118.607 118.700 -0.137 0.000 2.120 32 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 32 N C 1.992 177.470 175.510 -0.053 0.000 1.024 32 N CA 0.945 53.982 53.050 -0.021 0.000 0.852 32 N CB -0.231 38.274 38.487 0.031 0.000 1.003 32 N HN 0.239 nan 8.380 nan 0.000 0.424 33 A N 0.492 123.243 122.820 -0.115 0.000 1.873 33 A HA -0.064 4.255 4.320 -0.000 0.000 0.215 33 A C 2.255 179.759 177.584 -0.134 0.000 1.186 33 A CA 0.997 52.975 52.037 -0.098 0.000 0.616 33 A CB -0.822 18.117 19.000 -0.101 0.000 0.823 33 A HN 0.181 nan 8.150 nan 0.000 0.442 34 V N -1.023 118.722 119.914 -0.283 0.000 2.913 34 V HA -0.083 4.037 4.120 -0.000 0.000 0.260 34 V C 1.669 177.713 176.094 -0.085 0.000 1.098 34 V CA 1.251 63.347 62.300 -0.340 0.000 1.121 34 V CB -0.668 30.778 31.823 -0.629 0.000 0.714 34 V HN 0.625 nan 8.190 nan 0.000 0.487 35 F N -0.465 119.436 119.950 -0.081 0.000 2.727 35 F HA 0.230 4.757 4.527 0.000 0.000 0.302 35 F C 1.119 176.911 175.800 -0.013 0.000 1.097 35 F CA -0.531 57.460 58.000 -0.015 0.000 1.330 35 F CB 0.315 39.324 39.000 0.016 0.000 1.084 35 F HN 0.168 nan 8.300 nan 0.000 0.578 36 E N 0.884 121.167 120.200 0.138 0.000 2.493 36 E HA 0.076 4.426 4.350 -0.000 0.000 0.255 36 E C 1.094 177.729 176.600 0.059 0.000 0.999 36 E CA 0.674 57.119 56.400 0.075 0.000 0.934 36 E CB 0.348 30.070 29.700 0.037 0.000 0.940 36 E HN 0.461 nan 8.360 nan 0.000 0.473 37 G N 3.086 111.910 108.800 0.040 0.000 2.148 37 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 37 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 37 G C 0.481 175.389 174.900 0.014 0.000 0.981 37 G CA 0.677 45.790 45.100 0.021 0.000 0.670 37 G HN 0.655 nan 8.290 nan 0.000 0.528 38 T N -2.766 111.804 114.554 0.027 0.000 2.910 38 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 38 T C 1.218 175.840 174.700 -0.130 0.000 0.989 38 T CA 0.134 62.237 62.100 0.006 0.000 0.968 38 T CB 1.390 70.347 68.868 0.148 0.000 1.135 38 T HN 0.563 nan 8.240 nan 0.000 0.562 39 K N -0.519 119.698 120.400 -0.305 0.000 2.476 39 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 39 K C -0.875 175.281 176.600 -0.740 0.000 1.025 39 K CA -0.328 55.666 56.287 -0.488 0.000 1.138 39 K CB -0.397 31.778 32.500 -0.541 0.000 0.860 39 K HN 0.601 nan 8.250 nan 0.000 0.515 40 Y N 0.134 120.206 120.300 -0.379 0.000 2.487 40 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 40 Y C -0.300 175.212 175.900 -0.646 0.000 1.076 40 Y CA -1.296 56.391 58.100 -0.688 0.000 1.115 40 Y CB 2.157 39.779 38.460 -1.398 0.000 1.235 40 Y HN -0.189 nan 8.280 nan 0.000 0.468 41 V N 3.939 123.629 119.914 -0.374 0.000 2.925 41 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 41 V C -1.759 174.255 176.094 -0.134 0.000 1.104 41 V CA -0.899 61.280 62.300 -0.202 0.000 0.954 41 V CB 2.167 33.828 31.823 -0.270 0.000 1.022 41 V HN 0.677 nan 8.190 nan 0.000 0.427 42 L N 6.035 127.286 121.223 0.047 0.000 2.322 42 L HA 0.693 5.033 4.340 -0.000 0.000 0.279 42 L C -1.512 175.323 176.870 -0.057 0.000 1.036 42 L CA 0.054 54.955 54.840 0.101 0.000 0.807 42 L CB 1.629 43.813 42.059 0.207 0.000 1.226 42 L HN 0.687 nan 8.230 nan 0.000 0.433 43 Y N 2.467 122.907 120.300 0.234 0.000 2.409 43 Y HA 0.457 5.007 4.550 -0.000 0.000 0.343 43 Y C -0.248 175.847 175.900 0.325 0.000 0.973 43 Y CA -0.604 57.640 58.100 0.240 0.000 1.064 43 Y CB 1.709 40.310 38.460 0.236 0.000 1.207 43 Y HN 0.565 nan 8.280 nan 0.000 0.452 44 E N 3.431 123.882 120.200 0.417 0.000 2.216 44 E HA 0.236 4.585 4.350 -0.000 0.000 0.279 44 E C -0.588 176.174 176.600 0.269 0.000 0.997 44 E CA -0.732 55.883 56.400 0.357 0.000 0.817 44 E CB 0.780 30.444 29.700 -0.061 0.000 1.096 44 E HN 0.619 nan 8.360 nan 0.000 0.393 45 K N 3.177 123.737 120.400 0.268 0.000 3.689 45 K HA -0.112 4.208 4.320 -0.000 0.000 0.276 45 K C -2.295 174.407 176.600 0.171 0.000 0.932 45 K CA 0.100 56.495 56.287 0.180 0.000 0.758 45 K CB -0.761 31.802 32.500 0.105 0.000 1.500 45 K HN 0.452 nan 8.250 nan 0.000 0.448 46 P HA -0.042 nan 4.420 nan 0.000 0.269 46 P C -0.385 176.981 177.300 0.111 0.000 1.215 46 P CA 0.141 63.358 63.100 0.196 0.000 0.780 46 P CB 0.635 32.511 31.700 0.295 0.000 0.898 47 K N 0.333 120.728 120.400 -0.009 0.000 2.358 47 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 47 K C 1.431 177.931 176.600 -0.167 0.000 1.030 47 K CA 0.108 56.332 56.287 -0.104 0.000 1.097 47 K CB -0.181 32.235 32.500 -0.141 0.000 0.862 47 K HN 0.468 nan 8.250 nan 0.000 0.534 48 H N 0.521 119.503 119.070 -0.146 0.000 2.460 48 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 48 H C 0.948 176.129 175.328 -0.244 0.000 1.103 48 H CA 1.080 57.040 56.048 -0.147 0.000 1.292 48 H CB -0.083 29.676 29.762 -0.005 0.000 1.376 48 H HN 0.037 nan 8.280 nan 0.000 0.531 49 L N 0.286 121.371 121.223 -0.229 0.000 3.017 49 L HA 0.152 4.492 4.340 -0.000 0.000 0.255 49 L C 1.241 177.971 176.870 -0.235 0.000 1.247 49 L CA -0.070 54.584 54.840 -0.311 0.000 1.038 49 L CB 0.407 42.147 42.059 -0.532 0.000 1.380 49 L HN -0.016 nan 8.230 nan 0.000 0.548 50 K N 0.514 120.811 120.400 -0.170 0.000 2.459 50 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 50 K C 0.337 176.863 176.600 -0.124 0.000 1.030 50 K CA 0.290 56.499 56.287 -0.129 0.000 1.026 50 K CB 0.015 32.463 32.500 -0.086 0.000 0.809 50 K HN 0.132 nan 8.250 nan 0.000 0.504 51 N N 0.865 119.477 118.700 -0.146 0.000 2.841 51 N HA 0.190 4.930 4.740 -0.000 0.000 0.257 51 N C 0.063 175.490 175.510 -0.138 0.000 1.396 51 N CA -0.041 52.936 53.050 -0.122 0.000 0.823 51 N CB 0.182 38.609 38.487 -0.100 0.000 1.162 51 N HN -0.086 nan 8.380 nan 0.000 0.503 52 L N 0.541 121.637 121.223 -0.211 0.000 2.694 52 L HA 0.271 4.611 4.340 -0.000 0.000 0.228 52 L C 0.980 177.865 176.870 0.025 0.000 1.048 52 L CA 0.077 54.796 54.840 -0.201 0.000 0.887 52 L CB -0.002 41.774 42.059 -0.473 0.000 1.265 52 L HN 0.313 nan 8.230 nan 0.000 0.492 53 Y N 0.038 120.420 120.300 0.136 0.000 2.389 53 Y HA 0.158 4.708 4.550 -0.000 0.000 0.292 53 Y C 2.686 178.724 175.900 0.229 0.000 1.117 53 Y CA 0.245 58.462 58.100 0.195 0.000 1.195 53 Y CB -0.066 38.551 38.460 0.263 0.000 1.076 53 Y HN 0.089 nan 8.280 nan 0.000 0.548 54 A N 1.085 124.102 122.820 0.327 0.000 1.978 54 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 54 A C 2.083 179.670 177.584 0.005 0.000 1.170 54 A CA 1.834 53.879 52.037 0.013 0.000 0.636 54 A CB -0.592 18.120 19.000 -0.480 0.000 0.810 54 A HN 0.538 nan 8.150 nan 0.000 0.448 55 Q N -0.016 119.797 119.800 0.023 0.000 2.444 55 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 55 Q C 0.113 176.141 176.000 0.046 0.000 0.948 55 Q CA 0.296 56.105 55.803 0.010 0.000 0.946 55 Q CB -0.964 27.771 28.738 -0.006 0.000 1.027 55 Q HN 0.291 nan 8.270 nan 0.000 0.513 56 V N 2.365 122.337 119.914 0.096 0.000 2.599 56 V HA -0.013 4.107 4.120 -0.000 0.000 0.300 56 V C 0.354 176.482 176.094 0.056 0.000 1.034 56 V CA -0.085 62.268 62.300 0.088 0.000 1.115 56 V CB 1.182 33.075 31.823 0.117 0.000 0.934 56 V HN 0.105 nan 8.190 nan 0.000 0.485 57 V N 7.485 127.422 119.914 0.038 0.000 2.408 57 V HA 0.298 4.418 4.120 -0.000 0.000 0.267 57 V C 0.143 176.251 176.094 0.022 0.000 1.047 57 V CA -0.220 62.094 62.300 0.024 0.000 0.937 57 V CB 0.749 32.582 31.823 0.017 0.000 0.999 57 V HN 0.562 nan 8.190 nan 0.000 0.472 58 L N 6.834 128.068 121.223 0.019 0.000 2.317 58 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 58 L C -2.175 174.701 176.870 0.009 0.000 1.024 58 L CA -1.873 52.976 54.840 0.015 0.000 0.810 58 L CB 1.842 43.912 42.059 0.018 0.000 1.240 58 L HN 0.429 nan 8.230 nan 0.000 0.427 59 P HA -0.006 nan 4.420 nan 0.000 0.267 59 P C 0.017 177.320 177.300 0.004 0.000 1.200 59 P CA -0.169 62.934 63.100 0.005 0.000 0.772 59 P CB 0.590 32.292 31.700 0.004 0.000 0.855 60 D N 0.837 121.239 120.400 0.003 0.000 2.265 60 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 60 D C 1.256 177.558 176.300 0.004 0.000 0.977 60 D CA 1.124 55.126 54.000 0.002 0.000 0.871 60 D CB -0.091 40.709 40.800 0.001 0.000 0.925 60 D HN 0.470 nan 8.370 nan 0.000 0.485 61 D N 0.197 120.600 120.400 0.004 0.000 2.178 61 D HA -0.090 4.549 4.640 -0.000 0.000 0.202 61 D C 2.108 178.412 176.300 0.006 0.000 0.974 61 D CA 0.348 54.351 54.000 0.005 0.000 0.841 61 D CB 0.438 41.240 40.800 0.003 0.000 0.953 61 D HN 0.034 nan 8.370 nan 0.000 0.478 62 V N 1.369 121.287 119.914 0.006 0.000 2.407 62 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 62 V C 2.594 178.695 176.094 0.012 0.000 1.041 62 V CA 0.583 62.888 62.300 0.008 0.000 1.040 62 V CB -0.124 31.703 31.823 0.006 0.000 0.671 62 V HN 0.206 nan 8.190 nan 0.000 0.455 63 I N 0.631 121.207 120.570 0.009 0.000 2.194 63 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 63 I C 2.377 178.500 176.117 0.010 0.000 1.093 63 I CA 1.882 63.186 61.300 0.007 0.000 1.355 63 I CB -1.106 36.895 38.000 0.001 0.000 1.046 63 I HN 0.394 nan 8.210 nan 0.000 0.413 64 K N 0.403 120.810 120.400 0.010 0.000 2.211 64 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 64 K C 1.634 178.248 176.600 0.023 0.000 1.050 64 K CA 0.841 57.136 56.287 0.014 0.000 0.945 64 K CB 0.034 32.541 32.500 0.011 0.000 0.732 64 K HN 0.311 nan 8.250 nan 0.000 0.451 65 E N 0.578 120.792 120.200 0.023 0.000 2.472 65 E HA 0.066 4.416 4.350 -0.000 0.000 0.196 65 E C 1.028 177.654 176.600 0.045 0.000 1.033 65 E CA 0.196 56.613 56.400 0.029 0.000 0.886 65 E CB 0.073 29.785 29.700 0.019 0.000 0.944 65 E HN 0.448 nan 8.360 nan 0.000 0.492 66 I N -3.046 117.555 120.570 0.052 0.000 3.076 66 I HA 0.441 4.611 4.170 -0.000 0.000 0.313 66 I C -0.098 176.102 176.117 0.137 0.000 1.053 66 I CA -1.291 60.059 61.300 0.084 0.000 1.048 66 I CB 0.937 38.975 38.000 0.063 0.000 1.264 66 I HN -0.292 nan 8.210 nan 0.000 0.498 67 F N 3.387 123.344 119.950 0.012 0.000 2.467 67 F HA 0.380 4.907 4.527 -0.000 0.000 0.362 67 F C -0.329 175.492 175.800 0.036 0.000 1.090 67 F CA -0.624 57.387 58.000 0.019 0.000 1.202 67 F CB 0.117 39.125 39.000 0.013 0.000 1.113 67 F HN 0.402 nan 8.300 nan 0.000 0.541 68 N N 8.198 126.580 118.700 -0.531 0.000 2.706 68 N HA 0.266 5.006 4.740 -0.000 0.000 0.240 68 N C -2.604 172.471 175.510 -0.725 0.000 1.039 68 N CA -1.072 51.686 53.050 -0.487 0.000 0.888 68 N CB 0.944 39.314 38.487 -0.195 0.000 1.128 68 N HN 0.382 nan 8.380 nan 0.000 0.512 69 P HA 0.077 nan 4.420 nan 0.000 0.272 69 P C 0.034 177.204 177.300 -0.217 0.000 1.230 69 P CA -0.665 62.096 63.100 -0.565 0.000 0.788 69 P CB 0.882 32.409 31.700 -0.288 0.000 0.949 70 L N 3.181 124.345 121.223 -0.098 0.000 2.536 70 L HA 0.338 4.678 4.340 -0.000 0.000 0.282 70 L C -0.308 176.538 176.870 -0.040 0.000 1.147 70 L CA 0.413 55.222 54.840 -0.051 0.000 0.936 70 L CB -1.473 40.579 42.059 -0.011 0.000 1.279 70 L HN 0.287 nan 8.230 nan 0.000 0.461 71 I N 3.088 123.621 120.570 -0.061 0.000 2.787 71 I HA 0.217 4.387 4.170 -0.000 0.000 0.294 71 I C -1.372 174.686 176.117 -0.099 0.000 1.365 71 I CA -0.719 60.541 61.300 -0.067 0.000 1.029 71 I CB 2.214 40.182 38.000 -0.053 0.000 1.313 71 I HN 0.381 nan 8.210 nan 0.000 0.431 72 D N 7.206 127.541 120.400 -0.108 0.000 2.453 72 D HA 0.228 4.868 4.640 -0.000 0.000 0.223 72 D C 1.023 177.217 176.300 -0.177 0.000 1.183 72 D CA -0.038 53.892 54.000 -0.117 0.000 0.933 72 D CB 0.562 41.306 40.800 -0.093 0.000 1.038 72 D HN 0.501 nan 8.370 nan 0.000 0.513 73 L N 2.271 123.378 121.223 -0.194 0.000 2.265 73 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 73 L C 2.369 179.107 176.870 -0.221 0.000 1.117 73 L CA 1.135 55.814 54.840 -0.268 0.000 0.782 73 L CB -0.499 41.436 42.059 -0.207 0.000 0.914 73 L HN 0.410 nan 8.230 nan 0.000 0.441 74 S N -1.232 114.378 115.700 -0.150 0.000 2.423 74 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 74 S C 1.720 176.243 174.600 -0.128 0.000 1.014 74 S CA 1.338 59.467 58.200 -0.118 0.000 0.965 74 S CB -0.549 62.600 63.200 -0.084 0.000 0.785 74 S HN 0.559 nan 8.310 nan 0.000 0.495 75 T N -1.874 112.592 114.554 -0.146 0.000 3.085 75 T HA 0.281 4.631 4.350 -0.000 0.000 0.264 75 T C 0.212 174.802 174.700 -0.183 0.000 1.019 75 T CA -0.354 61.664 62.100 -0.136 0.000 0.910 75 T CB -0.026 68.780 68.868 -0.103 0.000 1.059 75 T HN 0.192 nan 8.240 nan 0.000 0.542 76 T N 3.454 117.840 114.554 -0.281 0.000 2.817 76 T HA 0.329 4.679 4.350 -0.000 0.000 0.293 76 T C -0.318 174.137 174.700 -0.408 0.000 0.964 76 T CA -0.387 61.454 62.100 -0.431 0.000 1.085 76 T CB 1.128 69.527 68.868 -0.782 0.000 0.921 76 T HN 0.341 nan 8.240 nan 0.000 0.502 77 Q N 2.610 122.238 119.800 -0.287 0.000 2.394 77 Q HA 0.257 4.597 4.340 -0.000 0.000 0.259 77 Q C -1.220 174.799 176.000 0.030 0.000 1.021 77 Q CA -0.613 55.105 55.803 -0.140 0.000 0.805 77 Q CB 1.454 30.144 28.738 -0.080 0.000 1.226 77 Q HN 0.560 nan 8.270 nan 0.000 0.476 78 W N 1.792 123.061 121.300 -0.053 0.000 2.538 78 W HA 0.660 5.320 4.660 0.000 0.000 0.322 78 W C 0.136 176.509 176.519 -0.244 0.000 1.028 78 W CA -0.821 56.506 57.345 -0.030 0.000 1.228 78 W CB 1.658 31.188 29.460 0.115 0.000 1.356 78 W HN 0.787 nan 8.180 nan 0.000 0.452 79 G N 0.878 109.628 108.800 -0.083 0.000 2.694 79 G HA2 0.613 4.573 3.960 -0.000 0.000 0.246 79 G HA3 0.613 4.573 3.960 -0.000 0.000 0.246 79 G C -1.191 173.577 174.900 -0.220 0.000 1.205 79 G CA -0.210 44.614 45.100 -0.459 0.000 0.891 79 G HN 0.554 nan 8.290 nan 0.000 0.515 80 V N -2.488 117.310 119.914 -0.193 0.000 3.046 80 V HA 0.907 5.027 4.120 -0.000 0.000 0.316 80 V C -0.406 175.644 176.094 -0.074 0.000 1.104 80 V CA -0.799 61.458 62.300 -0.072 0.000 1.006 80 V CB 1.757 33.565 31.823 -0.025 0.000 1.058 80 V HN 0.775 nan 8.190 nan 0.000 0.440 81 S N 2.896 118.582 115.700 -0.024 0.000 2.539 81 S HA 0.568 5.038 4.470 -0.000 0.000 0.235 81 S C -2.574 172.042 174.600 0.027 0.000 1.326 81 S CA -0.626 57.572 58.200 -0.003 0.000 1.183 81 S CB 0.796 64.011 63.200 0.025 0.000 1.073 81 S HN 0.846 nan 8.310 nan 0.000 0.480 82 P HA 0.180 nan 4.420 nan 0.000 0.268 82 P C 0.724 178.095 177.300 0.118 0.000 1.208 82 P CA -0.182 62.946 63.100 0.046 0.000 0.777 82 P CB 0.545 32.269 31.700 0.040 0.000 0.875 83 A N 2.336 125.235 122.820 0.132 0.000 1.933 83 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 83 A C 0.662 178.549 177.584 0.506 0.000 1.175 83 A CA 1.537 53.760 52.037 0.310 0.000 0.628 83 A CB -0.981 18.232 19.000 0.355 0.000 0.814 83 A HN 0.645 nan 8.150 nan 0.000 0.444 84 F N -5.229 114.858 119.950 0.229 0.000 2.779 84 F HA 0.745 5.272 4.527 -0.000 0.000 0.316 84 F C -0.750 175.181 175.800 0.218 0.000 1.164 84 F CA -1.077 57.072 58.000 0.247 0.000 0.924 84 F CB 0.862 39.924 39.000 0.103 0.000 1.348 84 F HN 0.267 nan 8.300 nan 0.000 0.467 85 A N 1.233 124.291 122.820 0.397 0.000 2.574 85 A HA 0.814 5.133 4.320 -0.000 0.000 0.297 85 A C -1.897 175.833 177.584 0.243 0.000 1.062 85 A CA -0.711 51.410 52.037 0.141 0.000 0.686 85 A CB 1.498 20.496 19.000 -0.003 0.000 1.285 85 A HN 0.827 nan 8.150 nan 0.000 0.403 86 I N 1.356 121.958 120.570 0.054 0.000 2.418 86 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 86 I C -0.150 175.951 176.117 -0.026 0.000 1.008 86 I CA -0.178 61.127 61.300 0.009 0.000 1.104 86 I CB 1.927 39.841 38.000 -0.143 0.000 1.264 86 I HN 0.832 nan 8.210 nan 0.000 0.438 87 E N 6.226 126.429 120.200 0.004 0.000 2.199 87 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 87 E C -0.985 175.608 176.600 -0.012 0.000 0.899 87 E CA -0.793 55.622 56.400 0.025 0.000 0.772 87 E CB 1.521 31.328 29.700 0.180 0.000 1.155 87 E HN 0.503 nan 8.360 nan 0.000 0.408 88 N N 3.101 121.790 118.700 -0.018 0.000 2.437 88 N HA 0.001 4.741 4.740 -0.000 0.000 0.243 88 N C 0.534 175.876 175.510 -0.281 0.000 1.041 88 N CA 0.102 53.036 53.050 -0.194 0.000 0.940 88 N CB 1.294 39.719 38.487 -0.103 0.000 1.133 88 N HN 0.629 nan 8.380 nan 0.000 0.506 89 T N 0.267 114.617 114.554 -0.339 0.000 3.098 89 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 89 T C 1.126 175.493 174.700 -0.556 0.000 1.145 89 T CA 1.001 62.901 62.100 -0.333 0.000 1.092 89 T CB 0.078 68.828 68.868 -0.197 0.000 0.908 89 T HN 0.691 nan 8.240 nan 0.000 0.526 90 E N 1.404 121.312 120.200 -0.487 0.000 2.099 90 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 90 E C 2.165 178.510 176.600 -0.424 0.000 0.962 90 E CA 1.139 57.295 56.400 -0.406 0.000 0.826 90 E CB 0.038 29.580 29.700 -0.264 0.000 0.788 90 E HN 0.657 nan 8.360 nan 0.000 0.461 91 T N -3.073 111.282 114.554 -0.332 0.000 3.057 91 T HA 0.054 4.404 4.350 -0.000 0.000 0.254 91 T C 0.182 174.829 174.700 -0.087 0.000 1.094 91 T CA 0.733 62.737 62.100 -0.160 0.000 1.088 91 T CB -0.350 68.469 68.868 -0.081 0.000 0.934 91 T HN 0.439 nan 8.240 nan 0.000 0.497 92 H N 0.432 119.488 119.070 -0.022 0.000 2.958 92 H HA -0.107 4.449 4.556 -0.000 0.000 0.274 92 H C -0.129 175.196 175.328 -0.006 0.000 1.184 92 H CA 0.809 56.856 56.048 -0.002 0.000 1.143 92 H CB -1.697 28.074 29.762 0.015 0.000 1.297 92 H HN 0.452 nan 8.280 nan 0.000 0.356 93 K N 0.790 121.212 120.400 0.036 0.000 2.270 93 K HA 0.519 4.839 4.320 -0.000 0.000 0.276 93 K C 0.119 176.697 176.600 -0.037 0.000 1.023 93 K CA -0.071 56.227 56.287 0.019 0.000 0.955 93 K CB 1.247 33.764 32.500 0.029 0.000 0.975 93 K HN 0.145 nan 8.250 nan 0.000 0.471 94 I N 3.188 123.677 120.570 -0.135 0.000 2.545 94 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 94 I C -1.125 174.724 176.117 -0.447 0.000 1.040 94 I CA -1.167 59.917 61.300 -0.361 0.000 1.068 94 I CB 1.760 39.322 38.000 -0.731 0.000 1.251 94 I HN 0.321 nan 8.210 nan 0.000 0.424 95 L N 6.647 127.660 121.223 -0.350 0.000 2.280 95 L HA 0.561 4.901 4.340 -0.000 0.000 0.287 95 L C -1.285 175.384 176.870 -0.334 0.000 1.023 95 L CA 0.200 54.931 54.840 -0.181 0.000 0.819 95 L CB 0.530 42.632 42.059 0.071 0.000 1.212 95 L HN 0.266 nan 8.230 nan 0.000 0.420 96 F N 3.423 123.380 119.950 0.012 0.000 2.385 96 F HA 0.729 5.256 4.527 -0.000 0.000 0.336 96 F C 1.119 176.829 175.800 -0.150 0.000 1.100 96 F CA 0.063 57.997 58.000 -0.110 0.000 1.116 96 F CB 1.708 40.597 39.000 -0.186 0.000 1.166 96 F HN 0.621 nan 8.300 nan 0.000 0.511 97 G N 1.599 110.101 108.800 -0.496 0.000 2.658 97 G HA2 0.680 4.639 3.960 -0.000 0.000 0.292 97 G HA3 0.680 4.639 3.960 -0.000 0.000 0.292 97 G C -1.553 172.961 174.900 -0.644 0.000 1.320 97 G CA -0.610 43.932 45.100 -0.930 0.000 0.933 97 G HN 0.390 nan 8.290 nan 0.000 0.476 98 E N -0.580 119.457 120.200 -0.271 0.000 2.369 98 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 98 E C -0.988 175.650 176.600 0.063 0.000 0.909 98 E CA -0.647 55.725 56.400 -0.047 0.000 0.775 98 E CB 2.878 32.554 29.700 -0.041 0.000 1.270 98 E HN 0.348 nan 8.360 nan 0.000 0.445 99 I N 1.795 122.422 120.570 0.094 0.000 2.439 99 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 99 I C -0.494 175.644 176.117 0.035 0.000 1.021 99 I CA -0.734 60.609 61.300 0.071 0.000 1.091 99 I CB 1.170 39.257 38.000 0.145 0.000 1.242 99 I HN -0.091 nan 8.210 nan 0.000 0.439 100 K N 7.210 127.584 120.400 -0.043 0.000 2.367 100 K HA 0.502 4.822 4.320 -0.000 0.000 0.263 100 K C -0.594 176.102 176.600 0.160 0.000 1.000 100 K CA -0.542 55.782 56.287 0.061 0.000 0.891 100 K CB 1.779 34.313 32.500 0.056 0.000 1.117 100 K HN 0.532 nan 8.250 nan 0.000 0.443 101 R N 1.968 122.556 120.500 0.146 0.000 2.407 101 R HA 0.388 4.728 4.340 -0.000 0.000 0.303 101 R C -0.212 176.163 176.300 0.125 0.000 0.981 101 R CA -0.564 55.613 56.100 0.128 0.000 0.905 101 R CB 1.565 31.921 30.300 0.093 0.000 1.099 101 R HN 0.527 nan 8.270 nan 0.000 0.459 102 Q N 1.116 120.975 119.800 0.098 0.000 2.527 102 Q HA 0.162 4.502 4.340 -0.000 0.000 0.280 102 Q C -1.465 174.551 176.000 0.026 0.000 0.977 102 Q CA -0.723 55.120 55.803 0.068 0.000 0.837 102 Q CB 2.179 30.959 28.738 0.070 0.000 1.454 102 Q HN 0.470 nan 8.270 nan 0.000 0.387 103 D N -0.165 120.249 120.400 0.022 0.000 2.393 103 D HA 0.628 5.268 4.640 -0.000 0.000 0.246 103 D C -0.066 176.235 176.300 0.002 0.000 1.275 103 D CA 0.493 54.501 54.000 0.013 0.000 0.979 103 D CB 1.066 41.879 40.800 0.023 0.000 1.101 103 D HN 0.669 nan 8.370 nan 0.000 0.505 104 G N -1.329 107.483 108.800 0.021 0.000 2.559 104 G HA2 0.283 4.243 3.960 -0.000 0.000 0.291 104 G HA3 0.283 4.243 3.960 -0.000 0.000 0.291 104 G C -2.059 172.918 174.900 0.129 0.000 1.424 104 G CA -0.942 44.183 45.100 0.042 0.000 0.786 104 G HN 0.326 nan 8.290 nan 0.000 0.485 105 W N 2.444 123.706 121.300 -0.063 0.000 2.437 105 W HA 0.580 5.240 4.660 -0.001 0.000 0.312 105 W C 0.080 176.569 176.519 -0.051 0.000 1.242 105 W CA -0.937 56.378 57.345 -0.050 0.000 1.340 105 W CB 0.429 29.860 29.460 -0.050 0.000 1.327 105 W HN 0.683 nan 8.180 nan 0.000 0.476 106 V N 3.450 123.393 119.914 0.048 0.000 3.105 106 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 106 V C 0.153 176.208 176.094 -0.065 0.000 1.287 106 V CA -1.259 60.970 62.300 -0.117 0.000 1.066 106 V CB 1.383 33.166 31.823 -0.068 0.000 1.105 106 V HN 0.457 nan 8.190 nan 0.000 0.462 107 E N 1.088 121.236 120.200 -0.086 0.000 2.502 107 E HA 0.282 4.632 4.350 -0.000 0.000 0.261 107 E C 1.014 177.622 176.600 0.013 0.000 0.974 107 E CA 0.625 57.001 56.400 -0.040 0.000 0.936 107 E CB -0.206 29.464 29.700 -0.049 0.000 0.926 107 E HN 2.122 nan 8.360 nan 0.000 0.459 108 G N 2.526 111.350 108.800 0.040 0.000 2.179 108 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 108 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 108 G C 0.006 174.952 174.900 0.076 0.000 0.977 108 G CA 0.671 45.800 45.100 0.048 0.000 0.641 108 G HN 0.515 nan 8.290 nan 0.000 0.533 109 K N 0.119 120.600 120.400 0.134 0.000 2.340 109 K HA 0.575 4.895 4.320 -0.000 0.000 0.244 109 K C -1.136 175.603 176.600 0.232 0.000 0.973 109 K CA -1.087 55.294 56.287 0.158 0.000 0.828 109 K CB 1.374 33.972 32.500 0.163 0.000 1.226 109 K HN 0.019 nan 8.250 nan 0.000 0.437 110 D N 0.962 121.406 120.400 0.072 0.000 2.348 110 D HA 0.158 4.798 4.640 -0.000 0.000 0.249 110 D C -1.737 174.311 176.300 -0.421 0.000 1.110 110 D CA -2.075 51.862 54.000 -0.104 0.000 0.967 110 D CB 0.989 41.719 40.800 -0.117 0.000 1.139 110 D HN 0.117 nan 8.370 nan 0.000 0.466 111 P HA -0.155 nan 4.420 nan 0.000 0.218 111 P C 1.122 178.116 177.300 -0.510 0.000 1.146 111 P CA 1.365 63.653 63.100 -1.353 0.000 0.813 111 P CB 0.112 31.015 31.700 -1.327 0.000 0.778 112 S N -0.602 114.906 115.700 -0.321 0.000 2.442 112 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 112 S C 2.010 176.559 174.600 -0.086 0.000 1.007 112 S CA 1.101 59.203 58.200 -0.163 0.000 0.965 112 S CB -1.324 61.805 63.200 -0.119 0.000 0.773 112 S HN 0.132 nan 8.310 nan 0.000 0.504 113 A N 1.312 124.096 122.820 -0.060 0.000 2.121 113 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 113 A C 1.999 179.605 177.584 0.036 0.000 1.154 113 A CA 1.047 53.091 52.037 0.011 0.000 0.679 113 A CB -0.973 18.062 19.000 0.057 0.000 0.795 113 A HN 0.683 nan 8.150 nan 0.000 0.458 114 G N -0.438 108.385 108.800 0.039 0.000 3.502 114 G HA2 0.197 4.157 3.960 -0.000 0.000 0.267 114 G HA3 0.197 4.157 3.960 -0.000 0.000 0.267 114 G C 1.132 176.046 174.900 0.023 0.000 1.090 114 G CA 0.311 45.448 45.100 0.061 0.000 0.795 114 G HN 0.667 nan 8.290 nan 0.000 0.535 115 R N 0.110 120.609 120.500 -0.002 0.000 2.280 115 R HA 0.109 4.449 4.340 -0.000 0.000 0.207 115 R C 1.194 177.524 176.300 0.051 0.000 1.043 115 R CA 0.410 56.513 56.100 0.005 0.000 1.006 115 R CB -0.264 30.023 30.300 -0.022 0.000 0.885 115 R HN 0.122 nan 8.270 nan 0.000 0.467 116 G N 1.714 110.553 108.800 0.064 0.000 2.554 116 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.238 116 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.238 116 G C -0.057 174.971 174.900 0.212 0.000 1.259 116 G CA -0.333 44.833 45.100 0.109 0.000 0.843 116 G HN 0.573 nan 8.290 nan 0.000 0.582 117 N N -0.462 118.380 118.700 0.237 0.000 2.167 117 N HA 0.151 4.891 4.740 -0.000 0.000 0.234 117 N C 1.362 176.995 175.510 0.205 0.000 1.312 117 N CA 0.428 53.650 53.050 0.286 0.000 0.861 117 N CB 0.220 38.793 38.487 0.144 0.000 1.217 117 N HN 0.454 nan 8.380 nan 0.000 0.504 118 A N 1.449 124.417 122.820 0.247 0.000 2.024 118 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 118 A C 1.875 179.588 177.584 0.215 0.000 1.164 118 A CA 1.617 53.761 52.037 0.178 0.000 0.643 118 A CB -1.242 17.852 19.000 0.157 0.000 0.806 118 A HN 0.660 nan 8.150 nan 0.000 0.451 119 H N -0.515 118.687 119.070 0.220 0.000 2.489 119 H HA -0.065 4.491 4.556 0.000 0.000 0.293 119 H C 1.310 176.871 175.328 0.389 0.000 1.066 119 H CA 1.367 57.612 56.048 0.329 0.000 1.305 119 H CB -0.672 29.342 29.762 0.419 0.000 1.386 119 H HN 0.645 nan 8.280 nan 0.000 0.551 120 E N 1.101 121.202 120.200 -0.166 0.000 2.209 120 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 120 E C 2.293 178.867 176.600 -0.044 0.000 0.993 120 E CA 0.475 56.806 56.400 -0.116 0.000 0.819 120 E CB -0.038 29.562 29.700 -0.167 0.000 0.745 120 E HN 0.521 nan 8.360 nan 0.000 0.477 121 R N 0.478 120.988 120.500 0.017 0.000 2.139 121 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 121 R C 2.547 178.853 176.300 0.010 0.000 1.145 121 R CA 1.543 57.648 56.100 0.009 0.000 0.976 121 R CB -0.371 29.951 30.300 0.037 0.000 0.866 121 R HN 0.186 nan 8.270 nan 0.000 0.449 122 S N -0.228 115.520 115.700 0.081 0.000 2.469 122 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 122 S C 1.906 176.508 174.600 0.003 0.000 0.998 122 S CA 0.925 59.157 58.200 0.054 0.000 0.957 122 S CB -0.415 62.881 63.200 0.161 0.000 0.764 122 S HN 0.354 nan 8.310 nan 0.000 0.514 123 C N 2.861 122.183 119.300 0.035 0.000 2.491 123 C HA 0.103 4.563 4.460 -0.000 0.000 0.277 123 C C 2.612 177.587 174.990 -0.026 0.000 1.455 123 C CA 0.457 59.518 59.018 0.071 0.000 1.758 123 C CB -1.383 26.248 27.740 -0.182 0.000 1.745 123 C HN 0.808 nan 8.230 nan 0.000 0.558 124 K N 1.216 121.545 120.400 -0.118 0.000 2.281 124 K HA -0.116 4.203 4.320 -0.000 0.000 0.203 124 K C 1.459 177.900 176.600 -0.265 0.000 1.046 124 K CA 1.407 57.607 56.287 -0.145 0.000 0.938 124 K CB -0.438 31.992 32.500 -0.116 0.000 0.737 124 K HN 0.450 nan 8.250 nan 0.000 0.458 125 L N -0.015 120.907 121.223 -0.502 0.000 2.376 125 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 125 L C 1.435 177.843 176.870 -0.770 0.000 1.133 125 L CA 0.686 54.953 54.840 -0.955 0.000 0.816 125 L CB -0.304 40.619 42.059 -1.893 0.000 0.933 125 L HN 0.106 nan 8.230 nan 0.000 0.449 126 F N -0.252 119.485 119.950 -0.355 0.000 2.789 126 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 126 F C 1.784 177.499 175.800 -0.142 0.000 1.132 126 F CA -0.207 57.694 58.000 -0.165 0.000 1.404 126 F CB -0.288 38.613 39.000 -0.165 0.000 1.114 126 F HN 0.013 nan 8.300 nan 0.000 0.584 127 T N -0.887 113.652 114.554 -0.024 0.000 2.930 127 T HA 0.038 4.388 4.350 -0.000 0.000 0.306 127 T C -1.312 173.378 174.700 -0.017 0.000 1.045 127 T CA -1.534 60.552 62.100 -0.023 0.000 1.134 127 T CB 1.115 69.955 68.868 -0.047 0.000 0.961 127 T HN -0.072 nan 8.240 nan 0.000 0.545 128 P HA -0.078 nan 4.420 nan 0.000 0.218 128 P C 1.750 179.061 177.300 0.018 0.000 1.148 128 P CA 1.459 64.568 63.100 0.016 0.000 0.822 128 P CB -0.474 31.239 31.700 0.021 0.000 0.784 129 G N 0.538 109.350 108.800 0.019 0.000 2.421 129 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 129 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 129 G C 1.720 176.652 174.900 0.054 0.000 1.171 129 G CA 0.428 45.555 45.100 0.045 0.000 0.775 129 G HN 0.228 nan 8.290 nan 0.000 0.543 130 L N -0.143 121.087 121.223 0.012 0.000 2.156 130 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 130 L C 2.858 179.698 176.870 -0.050 0.000 1.095 130 L CA 0.168 54.998 54.840 -0.017 0.000 0.770 130 L CB -0.284 41.682 42.059 -0.156 0.000 0.914 130 L HN 0.181 nan 8.230 nan 0.000 0.439 131 L N -0.024 121.158 121.223 -0.069 0.000 2.017 131 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 131 L C 2.709 179.626 176.870 0.079 0.000 1.073 131 L CA 1.480 56.310 54.840 -0.017 0.000 0.745 131 L CB -0.401 41.653 42.059 -0.008 0.000 0.894 131 L HN 0.237 nan 8.230 nan 0.000 0.432 132 K N -0.025 120.417 120.400 0.069 0.000 2.026 132 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 132 K C 2.116 178.781 176.600 0.109 0.000 1.048 132 K CA 1.397 57.733 56.287 0.082 0.000 0.929 132 K CB -0.110 32.428 32.500 0.063 0.000 0.713 132 K HN 0.283 nan 8.250 nan 0.000 0.439 133 A N 0.144 123.040 122.820 0.127 0.000 1.902 133 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 133 A C 1.956 179.638 177.584 0.164 0.000 1.181 133 A CA 1.340 53.450 52.037 0.122 0.000 0.623 133 A CB -0.858 18.208 19.000 0.109 0.000 0.818 133 A HN 0.394 nan 8.150 nan 0.000 0.443 134 Y N 0.136 120.438 120.300 0.003 0.000 2.145 134 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 134 Y C 2.702 178.682 175.900 0.133 0.000 1.145 134 Y CA 1.588 59.729 58.100 0.068 0.000 1.148 134 Y CB -0.395 38.133 38.460 0.113 0.000 0.981 134 Y HN 0.233 nan 8.280 nan 0.000 0.507 135 R N -0.918 119.734 120.500 0.253 0.000 2.091 135 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 135 R C 2.126 178.505 176.300 0.130 0.000 1.136 135 R CA 1.918 58.117 56.100 0.165 0.000 0.959 135 R CB -1.059 29.311 30.300 0.117 0.000 0.856 135 R HN 0.293 nan 8.270 nan 0.000 0.437 136 T N 1.542 116.164 114.554 0.112 0.000 2.708 136 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 136 T C 2.002 176.755 174.700 0.087 0.000 1.037 136 T CA 1.249 63.399 62.100 0.083 0.000 1.146 136 T CB -0.110 68.796 68.868 0.063 0.000 0.865 136 T HN 0.157 nan 8.240 nan 0.000 0.435 137 I N 0.663 121.291 120.570 0.096 0.000 2.406 137 I HA 0.028 4.198 4.170 -0.000 0.000 0.249 137 I C 2.780 179.007 176.117 0.183 0.000 1.122 137 I CA 1.080 62.448 61.300 0.114 0.000 1.431 137 I CB -0.393 37.638 38.000 0.051 0.000 1.087 137 I HN 0.294 nan 8.210 nan 0.000 0.424 138 G N -0.448 108.497 108.800 0.241 0.000 2.551 138 G HA2 0.170 4.130 3.960 -0.000 0.000 0.216 138 G HA3 0.170 4.130 3.960 -0.000 0.000 0.216 138 G C 1.444 176.388 174.900 0.074 0.000 1.137 138 G CA 0.674 45.864 45.100 0.149 0.000 0.798 138 G HN 0.534 nan 8.290 nan 0.000 0.536 139 G N -0.113 108.745 108.800 0.098 0.000 2.176 139 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 139 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 139 G C 0.418 175.365 174.900 0.078 0.000 0.979 139 G CA 0.167 45.314 45.100 0.079 0.000 0.641 139 G HN 0.493 nan 8.290 nan 0.000 0.530 140 I N 1.965 122.586 120.570 0.085 0.000 2.278 140 I HA 0.193 4.362 4.170 -0.000 0.000 0.296 140 I C 0.823 176.984 176.117 0.073 0.000 1.121 140 I CA -0.347 61.002 61.300 0.081 0.000 1.267 140 I CB 0.402 38.440 38.000 0.064 0.000 1.447 140 I HN 0.035 nan 8.210 nan 0.000 0.509 141 N N 2.979 121.724 118.700 0.076 0.000 2.254 141 N HA -0.018 4.722 4.740 -0.000 0.000 0.190 141 N C 0.372 175.923 175.510 0.068 0.000 1.107 141 N CA 0.168 53.259 53.050 0.068 0.000 0.869 141 N CB 0.289 38.815 38.487 0.066 0.000 0.983 141 N HN 0.543 nan 8.380 nan 0.000 0.487 142 D N 2.088 122.538 120.400 0.082 0.000 2.451 142 D HA -0.061 4.579 4.640 -0.000 0.000 0.254 142 D C 0.862 177.197 176.300 0.059 0.000 1.204 142 D CA 0.333 54.392 54.000 0.098 0.000 0.896 142 D CB 0.871 41.785 40.800 0.190 0.000 1.136 142 D HN 0.022 nan 8.370 nan 0.000 0.499 143 E N 2.879 123.129 120.200 0.084 0.000 2.418 143 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 143 E C 1.326 178.031 176.600 0.174 0.000 1.026 143 E CA 0.254 56.722 56.400 0.115 0.000 0.862 143 E CB 0.158 29.931 29.700 0.121 0.000 0.799 143 E HN 0.709 nan 8.360 nan 0.000 0.518 144 E N 0.131 120.403 120.200 0.120 0.000 2.268 144 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 144 E C 0.279 176.939 176.600 0.100 0.000 0.995 144 E CA 0.366 56.840 56.400 0.122 0.000 0.836 144 E CB 0.314 30.095 29.700 0.135 0.000 0.763 144 E HN 0.017 nan 8.360 nan 0.000 0.491 145 I N 0.202 120.727 120.570 -0.076 0.000 2.828 145 I HA 0.265 4.435 4.170 -0.000 0.000 0.302 145 I C -0.955 175.036 176.117 -0.210 0.000 1.101 145 I CA -0.918 60.267 61.300 -0.192 0.000 1.031 145 I CB 1.836 39.352 38.000 -0.807 0.000 1.231 145 I HN -0.096 nan 8.210 nan 0.000 0.427 146 L N 6.421 127.427 121.223 -0.362 0.000 2.421 146 L HA 0.459 4.798 4.340 -0.000 0.000 0.263 146 L C -1.582 175.044 176.870 -0.406 0.000 1.122 146 L CA -1.351 53.150 54.840 -0.564 0.000 0.804 146 L CB 0.563 41.975 42.059 -1.078 0.000 1.150 146 L HN 0.478 nan 8.230 nan 0.000 0.457 147 P HA 0.006 nan 4.420 nan 0.000 0.253 147 P C -0.619 176.845 177.300 0.272 0.000 1.260 147 P CA 0.484 63.627 63.100 0.070 0.000 0.800 147 P CB -0.156 31.681 31.700 0.229 0.000 1.162 148 F N -2.537 117.492 119.950 0.131 0.000 2.620 148 F HA 0.804 5.331 4.527 -0.000 0.000 0.320 148 F C -1.483 174.486 175.800 0.281 0.000 1.069 148 F CA -1.828 56.299 58.000 0.211 0.000 0.953 148 F CB 0.826 39.867 39.000 0.068 0.000 1.322 148 F HN -0.230 nan 8.300 nan 0.000 0.479 149 W N 2.957 124.439 121.300 0.303 0.000 2.830 149 W HA 0.709 5.368 4.660 -0.000 0.000 0.335 149 W C -2.304 174.401 176.519 0.310 0.000 1.043 149 W CA -1.929 55.576 57.345 0.266 0.000 1.239 149 W CB 1.669 31.270 29.460 0.236 0.000 1.378 149 W HN 0.536 nan 8.180 nan 0.000 0.456 150 V N 7.010 127.159 119.914 0.393 0.000 2.370 150 V HA 0.421 4.541 4.120 -0.000 0.000 0.279 150 V C -0.307 175.632 176.094 -0.259 0.000 1.029 150 V CA -0.956 61.356 62.300 0.019 0.000 0.870 150 V CB 1.175 33.044 31.823 0.076 0.000 0.984 150 V HN 0.266 nan 8.190 nan 0.000 0.451 151 V N 6.108 125.805 119.914 -0.360 0.000 2.347 151 V HA 0.460 4.580 4.120 -0.000 0.000 0.280 151 V C -0.338 175.654 176.094 -0.170 0.000 1.021 151 V CA -0.385 61.771 62.300 -0.240 0.000 0.847 151 V CB 1.092 32.746 31.823 -0.282 0.000 0.990 151 V HN 0.635 nan 8.190 nan 0.000 0.444 152 F N 3.188 123.221 119.950 0.138 0.000 2.385 152 F HA 0.587 5.114 4.527 0.000 0.000 0.336 152 F C 0.736 176.603 175.800 0.112 0.000 1.100 152 F CA -0.227 57.841 58.000 0.114 0.000 1.116 152 F CB 1.255 40.297 39.000 0.071 0.000 1.166 152 F HN 0.458 nan 8.300 nan 0.000 0.511 153 E N 0.469 120.824 120.200 0.259 0.000 2.416 153 E HA 0.677 5.027 4.350 -0.000 0.000 0.273 153 E C -0.347 176.299 176.600 0.076 0.000 0.935 153 E CA -0.951 55.532 56.400 0.138 0.000 0.784 153 E CB 2.403 32.166 29.700 0.104 0.000 1.301 153 E HN 0.835 nan 8.360 nan 0.000 0.454 154 G N 1.259 110.059 108.800 -0.001 0.000 2.685 154 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.387 154 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.387 154 G C -0.149 174.736 174.900 -0.026 0.000 1.324 154 G CA -0.267 44.825 45.100 -0.014 0.000 0.878 154 G HN 0.595 nan 8.290 nan 0.000 0.527 155 D N -0.496 119.888 120.400 -0.027 0.000 2.309 155 D HA -0.071 4.569 4.640 -0.000 0.000 0.212 155 D C 2.368 178.636 176.300 -0.053 0.000 0.968 155 D CA 0.935 54.913 54.000 -0.037 0.000 0.882 155 D CB -0.011 40.778 40.800 -0.019 0.000 0.918 155 D HN 0.493 nan 8.370 nan 0.000 0.503 156 I N 1.185 121.721 120.570 -0.056 0.000 2.335 156 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 156 I C 1.924 177.950 176.117 -0.151 0.000 1.129 156 I CA 1.509 62.737 61.300 -0.119 0.000 1.402 156 I CB -0.087 37.823 38.000 -0.150 0.000 1.069 156 I HN 0.032 nan 8.210 nan 0.000 0.424 157 T N -2.269 112.227 114.554 -0.096 0.000 3.113 157 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 157 T C 1.591 176.224 174.700 -0.112 0.000 1.143 157 T CA 0.590 62.629 62.100 -0.103 0.000 1.090 157 T CB -0.312 68.529 68.868 -0.045 0.000 0.922 157 T HN 0.457 nan 8.240 nan 0.000 0.521 158 R N 0.446 120.878 120.500 -0.112 0.000 2.535 158 R HA 0.217 4.556 4.340 -0.000 0.000 0.323 158 R C -0.187 176.019 176.300 -0.157 0.000 0.979 158 R CA -0.328 55.699 56.100 -0.121 0.000 1.120 158 R CB 0.402 30.639 30.300 -0.105 0.000 1.306 158 R HN 0.338 nan 8.270 nan 0.000 0.540 159 D N 2.561 122.870 120.400 -0.151 0.000 2.343 159 D HA 0.042 4.682 4.640 -0.000 0.000 0.255 159 D C -1.355 174.836 176.300 -0.181 0.000 1.187 159 D CA -1.953 51.956 54.000 -0.152 0.000 0.875 159 D CB 1.667 42.422 40.800 -0.075 0.000 1.136 159 D HN -0.038 nan 8.370 nan 0.000 0.469 160 P HA -0.157 nan 4.420 nan 0.000 0.220 160 P C 1.147 178.381 177.300 -0.110 0.000 1.148 160 P CA 1.061 64.029 63.100 -0.220 0.000 0.803 160 P CB 0.554 32.039 31.700 -0.359 0.000 0.782 161 K N -0.257 120.131 120.400 -0.021 0.000 2.067 161 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 161 K C 2.454 178.999 176.600 -0.091 0.000 1.048 161 K CA 0.412 56.712 56.287 0.020 0.000 0.954 161 K CB -0.020 32.580 32.500 0.166 0.000 0.737 161 K HN -0.197 nan 8.250 nan 0.000 0.444 162 R N 0.710 121.135 120.500 -0.125 0.000 2.096 162 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 162 R C 2.294 178.379 176.300 -0.358 0.000 1.127 162 R CA 0.989 56.928 56.100 -0.268 0.000 0.968 162 R CB -0.706 29.403 30.300 -0.317 0.000 0.861 162 R HN 0.131 nan 8.270 nan 0.000 0.440 163 V N 1.189 120.938 119.914 -0.275 0.000 2.343 163 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 163 V C 2.481 178.438 176.094 -0.228 0.000 1.051 163 V CA 1.697 63.836 62.300 -0.269 0.000 1.036 163 V CB -0.421 31.298 31.823 -0.173 0.000 0.654 163 V HN 0.302 nan 8.190 nan 0.000 0.451 164 R N -0.329 120.073 120.500 -0.163 0.000 2.092 164 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 164 R C 2.386 178.602 176.300 -0.140 0.000 1.119 164 R CA 1.428 57.470 56.100 -0.097 0.000 0.970 164 R CB -0.283 29.985 30.300 -0.053 0.000 0.864 164 R HN 0.659 nan 8.270 nan 0.000 0.440 165 E N 1.293 121.327 120.200 -0.276 0.000 2.051 165 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 165 E C 1.877 178.004 176.600 -0.788 0.000 0.991 165 E CA 1.271 57.392 56.400 -0.465 0.000 0.799 165 E CB -0.034 29.362 29.700 -0.507 0.000 0.748 165 E HN 0.292 nan 8.360 nan 0.000 0.449 166 I N 0.816 120.910 120.570 -0.793 0.000 2.315 166 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 166 I C 2.475 178.423 176.117 -0.281 0.000 1.117 166 I CA 1.256 62.120 61.300 -0.726 0.000 1.404 166 I CB -0.288 37.186 38.000 -0.876 0.000 1.071 166 I HN 0.148 nan 8.210 nan 0.000 0.419 167 T N 0.891 115.316 114.554 -0.216 0.000 2.684 167 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 167 T C 1.713 176.544 174.700 0.218 0.000 1.036 167 T CA 1.622 63.757 62.100 0.058 0.000 1.148 167 T CB -0.473 68.452 68.868 0.096 0.000 0.863 167 T HN 0.273 nan 8.240 nan 0.000 0.436 168 F N 0.486 120.449 119.950 0.022 0.000 2.095 168 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 168 F C 1.956 177.902 175.800 0.243 0.000 1.104 168 F CA 1.346 59.410 58.000 0.107 0.000 1.232 168 F CB -0.241 38.794 39.000 0.059 0.000 0.987 168 F HN 0.175 nan 8.300 nan 0.000 0.475 169 W N -0.394 121.105 121.300 0.331 0.000 2.318 169 W HA -0.235 4.426 4.660 0.000 0.000 0.313 169 W C 2.401 178.898 176.519 -0.036 0.000 1.221 169 W CA 1.290 58.700 57.345 0.108 0.000 1.266 169 W CB -1.859 27.645 29.460 0.073 0.000 1.150 169 W HN 0.132 nan 8.180 nan 0.000 0.496 170 Y N 0.212 120.730 120.300 0.363 0.000 2.421 170 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 170 Y C 1.736 177.806 175.900 0.284 0.000 1.136 170 Y CA 1.224 59.573 58.100 0.416 0.000 1.255 170 Y CB -0.885 37.937 38.460 0.604 0.000 0.991 170 Y HN -0.019 nan 8.280 nan 0.000 0.552 171 D N -0.446 120.108 120.400 0.257 0.000 3.740 171 D HA -0.402 4.238 4.640 -0.000 0.000 0.147 171 D C 1.044 177.423 176.300 0.132 0.000 0.885 171 D CA 2.334 56.395 54.000 0.101 0.000 1.051 171 D CB -1.070 39.741 40.800 0.018 0.000 0.480 171 D HN 0.573 nan 8.370 nan 0.000 0.469 172 H N -1.300 117.759 119.070 -0.019 0.000 2.556 172 H HA 0.253 4.809 4.556 -0.000 0.000 0.273 172 H C 0.194 175.380 175.328 -0.236 0.000 1.030 172 H CA 0.431 56.385 56.048 -0.156 0.000 1.156 172 H CB -0.498 29.100 29.762 -0.274 0.000 1.326 172 H HN 0.323 nan 8.280 nan 0.000 0.609 173 Y N 1.292 121.624 120.300 0.053 0.000 2.724 173 Y HA 0.206 4.756 4.550 -0.000 0.000 0.370 173 Y C 0.907 177.012 175.900 0.342 0.000 0.978 173 Y CA -0.704 57.484 58.100 0.147 0.000 1.443 173 Y CB 0.636 39.170 38.460 0.123 0.000 1.386 173 Y HN 0.240 nan 8.280 nan 0.000 0.557 174 Q N 0.140 120.147 119.800 0.345 0.000 2.437 174 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 174 Q C 0.440 176.482 176.000 0.070 0.000 0.972 174 Q CA 1.049 57.024 55.803 0.286 0.000 0.903 174 Q CB 0.179 29.041 28.738 0.206 0.000 0.967 174 Q HN 0.646 nan 8.270 nan 0.000 0.486 175 D N -0.569 119.913 120.400 0.136 0.000 2.339 175 D HA 0.010 4.650 4.640 -0.000 0.000 0.217 175 D C 0.559 176.976 176.300 0.196 0.000 1.050 175 D CA 0.118 54.190 54.000 0.119 0.000 0.856 175 D CB -0.061 40.736 40.800 -0.005 0.000 0.922 175 D HN 0.245 nan 8.370 nan 0.000 0.518 176 N N -0.316 118.534 118.700 0.250 0.000 2.461 176 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 176 N C -0.382 175.477 175.510 0.582 0.000 1.134 176 N CA 0.105 53.352 53.050 0.328 0.000 0.878 176 N CB 0.171 38.777 38.487 0.199 0.000 0.972 176 N HN 0.304 nan 8.380 nan 0.000 0.456 177 Y N -2.395 118.130 120.300 0.374 0.000 2.581 177 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 177 Y C -1.546 174.610 175.900 0.427 0.000 1.036 177 Y CA -1.957 56.345 58.100 0.336 0.000 1.042 177 Y CB 0.851 39.292 38.460 -0.032 0.000 1.289 177 Y HN -0.181 nan 8.280 nan 0.000 0.471 178 F N 3.746 123.847 119.950 0.252 0.000 2.581 178 F HA 0.632 5.159 4.527 0.000 0.000 0.311 178 F C -1.765 174.215 175.800 0.300 0.000 1.113 178 F CA -1.497 56.521 58.000 0.029 0.000 0.935 178 F CB 2.073 41.015 39.000 -0.097 0.000 1.232 178 F HN 0.516 nan 8.300 nan 0.000 0.445 179 M N 5.591 124.898 119.600 -0.489 0.000 2.111 179 M HA 0.092 4.572 4.480 -0.000 0.000 0.351 179 M C -1.251 174.674 176.300 -0.626 0.000 1.214 179 M CA -0.188 54.946 55.300 -0.277 0.000 1.120 179 M CB 0.271 32.788 32.600 -0.139 0.000 1.443 179 M HN 0.717 nan 8.290 nan 0.000 0.429 180 W N 6.250 127.309 121.300 -0.403 0.000 2.360 180 W HA 0.333 4.994 4.660 0.000 0.000 0.344 180 W C -0.027 176.449 176.519 -0.072 0.000 1.025 180 W CA -0.982 56.278 57.345 -0.141 0.000 1.480 180 W CB 0.273 29.849 29.460 0.192 0.000 1.350 180 W HN 0.582 nan 8.180 nan 0.000 0.382 181 R N 5.179 125.701 120.500 0.037 0.000 2.615 181 R HA 0.228 4.568 4.340 -0.000 0.000 0.270 181 R C -1.978 174.231 176.300 -0.151 0.000 1.081 181 R CA -1.572 54.491 56.100 -0.061 0.000 1.154 181 R CB -0.261 30.016 30.300 -0.038 0.000 1.063 181 R HN 0.169 nan 8.270 nan 0.000 0.519 182 P HA -0.096 nan 4.420 nan 0.000 0.264 182 P C -0.565 176.655 177.300 -0.134 0.000 1.183 182 P CA 0.515 63.520 63.100 -0.160 0.000 0.763 182 P CB 0.345 31.981 31.700 -0.106 0.000 0.807 183 N N -1.027 117.577 118.700 -0.160 0.000 2.863 183 N HA -0.163 4.576 4.740 -0.000 0.000 0.245 183 N C -0.127 175.349 175.510 -0.057 0.000 1.001 183 N CA 1.087 54.077 53.050 -0.100 0.000 0.901 183 N CB -1.141 37.311 38.487 -0.057 0.000 1.124 183 N HN 0.493 nan 8.380 nan 0.000 0.582 184 E N 1.200 121.357 120.200 -0.072 0.000 2.331 184 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 184 E C 0.621 177.356 176.600 0.224 0.000 1.036 184 E CA -0.138 56.324 56.400 0.104 0.000 0.864 184 E CB 0.957 30.802 29.700 0.242 0.000 1.035 184 E HN 0.369 nan 8.360 nan 0.000 0.408 185 S N 0.618 116.481 115.700 0.271 0.000 2.584 185 S HA 0.171 4.641 4.470 -0.000 0.000 0.270 185 S C 1.347 176.215 174.600 0.446 0.000 1.346 185 S CA -0.158 58.208 58.200 0.277 0.000 1.018 185 S CB 1.149 64.454 63.200 0.175 0.000 0.899 185 S HN 0.559 nan 8.310 nan 0.000 0.542 186 G N 0.009 108.999 108.800 0.316 0.000 2.443 186 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 186 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 186 G C 1.149 176.015 174.900 -0.055 0.000 1.131 186 G CA 0.689 45.866 45.100 0.129 0.000 0.775 186 G HN 0.912 nan 8.290 nan 0.000 0.547 187 E N 0.575 120.825 120.200 0.083 0.000 2.085 187 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 187 E C 2.293 178.960 176.600 0.112 0.000 0.994 187 E CA 1.218 57.710 56.400 0.154 0.000 0.801 187 E CB -0.099 29.702 29.700 0.168 0.000 0.743 187 E HN 0.402 nan 8.360 nan 0.000 0.453 188 K N 0.040 120.514 120.400 0.123 0.000 2.148 188 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 188 K C 2.220 178.786 176.600 -0.057 0.000 1.050 188 K CA 0.959 57.337 56.287 0.152 0.000 0.942 188 K CB -0.148 32.548 32.500 0.326 0.000 0.724 188 K HN 0.153 nan 8.250 nan 0.000 0.446 189 L N 0.803 121.835 121.223 -0.319 0.000 2.027 189 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 189 L C 1.928 178.517 176.870 -0.468 0.000 1.074 189 L CA 1.507 55.834 54.840 -0.855 0.000 0.745 189 L CB -0.255 41.004 42.059 -1.333 0.000 0.898 189 L HN -0.129 nan 8.230 nan 0.000 0.433 190 V N -0.327 119.353 119.914 -0.389 0.000 2.427 190 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 190 V C 2.563 178.747 176.094 0.150 0.000 1.051 190 V CA 1.900 64.085 62.300 -0.191 0.000 1.048 190 V CB -0.794 30.809 31.823 -0.366 0.000 0.666 190 V HN 0.554 nan 8.190 nan 0.000 0.456 191 Q N -0.867 119.032 119.800 0.165 0.000 2.135 191 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 191 Q C 2.341 178.370 176.000 0.049 0.000 0.981 191 Q CA 1.759 57.664 55.803 0.170 0.000 0.856 191 Q CB -0.338 28.463 28.738 0.106 0.000 0.902 191 Q HN 0.732 nan 8.270 nan 0.000 0.425 192 H N 0.044 119.039 119.070 -0.126 0.000 2.321 192 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 192 H C 1.930 177.121 175.328 -0.228 0.000 1.087 192 H CA 1.768 57.710 56.048 -0.177 0.000 1.319 192 H CB -0.239 29.301 29.762 -0.371 0.000 1.379 192 H HN 0.292 nan 8.280 nan 0.000 0.501 193 F N 1.719 121.544 119.950 -0.207 0.000 2.102 193 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 193 F C 2.530 178.203 175.800 -0.211 0.000 1.105 193 F CA 1.921 59.714 58.000 -0.345 0.000 1.239 193 F CB -0.847 38.091 39.000 -0.104 0.000 0.991 193 F HN 0.170 nan 8.300 nan 0.000 0.474 194 N N -0.107 118.492 118.700 -0.168 0.000 2.104 194 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 194 N C 1.632 176.976 175.510 -0.277 0.000 1.024 194 N CA 1.732 54.650 53.050 -0.220 0.000 0.853 194 N CB -0.108 38.476 38.487 0.161 0.000 1.008 194 N HN 0.524 nan 8.380 nan 0.000 0.424 195 E N -0.317 119.750 120.200 -0.222 0.000 2.250 195 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 195 E C 1.262 177.699 176.600 -0.271 0.000 0.986 195 E CA 0.676 56.951 56.400 -0.208 0.000 0.849 195 E CB 0.359 29.972 29.700 -0.145 0.000 0.797 195 E HN 0.289 nan 8.360 nan 0.000 0.482 196 K N -0.500 119.671 120.400 -0.383 0.000 2.425 196 K HA 0.233 4.552 4.320 -0.000 0.000 0.201 196 K C 1.435 177.884 176.600 -0.252 0.000 1.128 196 K CA 0.104 56.188 56.287 -0.339 0.000 1.000 196 K CB 0.904 33.090 32.500 -0.523 0.000 0.961 196 K HN -0.021 nan 8.250 nan 0.000 0.555 197 L N -0.109 120.860 121.223 -0.424 0.000 2.766 197 L HA 0.206 4.546 4.340 -0.000 0.000 0.241 197 L C 2.084 178.701 176.870 -0.421 0.000 1.080 197 L CA 0.011 54.671 54.840 -0.299 0.000 0.909 197 L CB 0.111 41.929 42.059 -0.402 0.000 1.277 197 L HN -0.053 nan 8.230 nan 0.000 0.510 198 K N 2.062 121.899 120.400 -0.938 0.000 2.074 198 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 198 K C 2.045 178.433 176.600 -0.354 0.000 1.048 198 K CA 1.965 57.720 56.287 -0.886 0.000 0.926 198 K CB 0.070 31.965 32.500 -1.008 0.000 0.713 198 K HN 0.310 nan 8.250 nan 0.000 0.444 199 K N -0.750 119.428 120.400 -0.371 0.000 2.211 199 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 199 K C 1.297 177.681 176.600 -0.359 0.000 1.047 199 K CA 1.567 57.639 56.287 -0.359 0.000 0.935 199 K CB -0.393 31.822 32.500 -0.475 0.000 0.728 199 K HN 0.264 nan 8.250 nan 0.000 0.452 200 Y N 1.152 121.382 120.300 -0.117 0.000 2.578 200 Y HA 0.116 4.666 4.550 -0.000 0.000 0.297 200 Y C 1.548 177.430 175.900 -0.030 0.000 1.176 200 Y CA 0.213 58.275 58.100 -0.064 0.000 1.315 200 Y CB 0.167 38.587 38.460 -0.066 0.000 1.031 200 Y HN -0.032 nan 8.280 nan 0.000 0.524 201 L N -0.841 120.428 121.223 0.077 0.000 2.607 201 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 201 L C 0.246 177.143 176.870 0.045 0.000 1.123 201 L CA -0.073 54.821 54.840 0.090 0.000 0.890 201 L CB -0.065 42.096 42.059 0.170 0.000 1.103 201 L HN 0.079 nan 8.230 nan 0.000 0.468 202 D N 0.000 120.402 120.400 0.004 0.000 6.856 202 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 202 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 202 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 202 D HN 0.000 nan 8.370 nan 0.000 0.683