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 1hqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.718 174.700 0.030 0.000 1.109 1 T CA 0.000 62.121 62.100 0.035 0.000 1.349 1 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 2 T N 4.832 119.396 114.554 0.017 0.000 2.928 2 T HA 0.607 4.957 4.350 -0.000 0.000 0.296 2 T C -0.840 173.852 174.700 -0.014 0.000 1.000 2 T CA -0.744 61.362 62.100 0.009 0.000 0.989 2 T CB 0.923 69.810 68.868 0.031 0.000 1.005 2 T HN 0.655 nan 8.240 nan 0.000 0.442 3 I N 3.821 124.379 120.570 -0.021 0.000 2.362 3 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 3 I C -0.267 175.840 176.117 -0.017 0.000 0.994 3 I CA -0.871 60.417 61.300 -0.021 0.000 1.158 3 I CB 1.507 39.503 38.000 -0.007 0.000 1.315 3 I HN 0.363 nan 8.210 nan 0.000 0.451 4 V N 4.516 124.414 119.914 -0.027 0.000 2.628 4 V HA 0.591 4.711 4.120 -0.000 0.000 0.306 4 V C 0.041 176.124 176.094 -0.018 0.000 1.045 4 V CA -0.653 61.630 62.300 -0.027 0.000 0.905 4 V CB 1.996 33.792 31.823 -0.045 0.000 0.997 4 V HN 0.803 nan 8.190 nan 0.000 0.436 5 S N 3.113 118.809 115.700 -0.006 0.000 2.733 5 S HA 0.771 5.241 4.470 -0.000 0.000 0.294 5 S C -1.018 173.589 174.600 0.010 0.000 1.149 5 S CA -0.373 57.830 58.200 0.006 0.000 1.034 5 S CB 1.320 64.531 63.200 0.018 0.000 1.015 5 S HN 0.526 nan 8.310 nan 0.000 0.486 6 V N 4.828 124.749 119.914 0.012 0.000 2.919 6 V HA 0.717 4.837 4.120 -0.000 0.000 0.316 6 V C -0.011 176.107 176.094 0.040 0.000 1.077 6 V CA -0.997 61.315 62.300 0.019 0.000 0.977 6 V CB 2.045 33.871 31.823 0.005 0.000 1.039 6 V HN 0.842 nan 8.190 nan 0.000 0.441 7 R N 2.479 123.010 120.500 0.052 0.000 2.539 7 R HA 0.577 4.917 4.340 -0.000 0.000 0.295 7 R C -1.075 175.271 176.300 0.077 0.000 1.138 7 R CA -0.581 55.569 56.100 0.084 0.000 0.936 7 R CB 1.341 31.707 30.300 0.111 0.000 1.182 7 R HN 0.835 nan 8.270 nan 0.000 0.459 8 R N 2.592 123.134 120.500 0.070 0.000 2.744 8 R HA 0.301 4.641 4.340 -0.000 0.000 0.279 8 R C -0.579 175.744 176.300 0.038 0.000 0.977 8 R CA -0.721 55.412 56.100 0.055 0.000 0.906 8 R CB 1.262 31.586 30.300 0.040 0.000 1.197 8 R HN 0.800 nan 8.270 nan 0.000 0.463 9 N N 2.155 120.861 118.700 0.009 0.000 2.767 9 N HA -0.234 4.506 4.740 -0.000 0.000 0.304 9 N C 0.492 175.818 175.510 -0.306 0.000 1.141 9 N CA 1.321 54.332 53.050 -0.065 0.000 0.772 9 N CB -0.860 37.621 38.487 -0.010 0.000 0.993 9 N HN 1.062 nan 8.380 nan 0.000 0.579 10 G N 0.286 108.741 108.800 -0.575 0.000 2.309 10 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.286 10 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.286 10 G C -0.334 173.736 174.900 -1.383 0.000 1.002 10 G CA 0.891 45.054 45.100 -1.561 0.000 0.786 10 G HN 0.936 nan 8.290 nan 0.000 0.511 11 H N -1.517 117.220 119.070 -0.554 0.000 2.823 11 H HA 0.593 5.149 4.556 -0.000 0.000 0.332 11 H C -0.860 174.420 175.328 -0.079 0.000 0.980 11 H CA -0.472 55.427 56.048 -0.249 0.000 1.286 11 H CB 1.966 31.638 29.762 -0.150 0.000 1.541 11 H HN 0.193 nan 8.280 nan 0.000 0.521 12 V N 5.085 125.081 119.914 0.138 0.000 2.638 12 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 12 V C -0.490 175.661 176.094 0.096 0.000 1.052 12 V CA -0.594 61.791 62.300 0.141 0.000 0.885 12 V CB 1.850 33.797 31.823 0.206 0.000 0.999 12 V HN 0.564 nan 8.190 nan 0.000 0.424 13 V N 4.606 124.555 119.914 0.059 0.000 3.181 13 V HA 0.763 4.883 4.120 -0.000 0.000 0.314 13 V C -0.697 175.410 176.094 0.021 0.000 1.173 13 V CA -0.877 61.441 62.300 0.030 0.000 1.052 13 V CB 2.305 34.128 31.823 -0.000 0.000 1.123 13 V HN 0.738 nan 8.190 nan 0.000 0.454 14 I N 0.919 121.494 120.570 0.008 0.000 2.651 14 I HA 0.689 4.859 4.170 -0.000 0.000 0.287 14 I C -0.466 175.644 176.117 -0.012 0.000 1.244 14 I CA -0.473 60.830 61.300 0.005 0.000 1.061 14 I CB 1.763 39.776 38.000 0.022 0.000 1.286 14 I HN 1.053 nan 8.210 nan 0.000 0.434 15 A N 4.445 127.241 122.820 -0.040 0.000 2.355 15 A HA 0.973 5.293 4.320 -0.000 0.000 0.317 15 A C -0.309 177.236 177.584 -0.065 0.000 1.094 15 A CA -0.471 51.518 52.037 -0.079 0.000 0.764 15 A CB 1.743 20.641 19.000 -0.170 0.000 1.230 15 A HN 0.786 nan 8.150 nan 0.000 0.448 16 G N 0.745 109.529 108.800 -0.027 0.000 2.658 16 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 16 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 16 G C -0.915 174.048 174.900 0.104 0.000 1.320 16 G CA -0.339 44.764 45.100 0.005 0.000 0.933 16 G HN 0.810 nan 8.290 nan 0.000 0.476 17 D N -1.459 119.015 120.400 0.124 0.000 2.539 17 D HA 0.518 5.158 4.640 -0.000 0.000 0.280 17 D C 0.665 177.113 176.300 0.246 0.000 1.208 17 D CA -0.090 54.051 54.000 0.235 0.000 1.088 17 D CB 1.477 42.360 40.800 0.138 0.000 1.149 17 D HN 0.727 nan 8.370 nan 0.000 0.596 18 G N -1.066 107.883 108.800 0.249 0.000 4.299 18 G HA2 0.057 4.017 3.960 -0.000 0.000 0.290 18 G HA3 0.057 4.017 3.960 -0.000 0.000 0.290 18 G C -0.011 174.871 174.900 -0.029 0.000 1.019 18 G CA -0.310 44.852 45.100 0.103 0.000 0.790 18 G HN 0.439 nan 8.290 nan 0.000 0.452 19 Q N 0.901 120.714 119.800 0.022 0.000 2.261 19 Q HA 0.674 5.014 4.340 -0.000 0.000 0.252 19 Q C -0.587 175.422 176.000 0.016 0.000 0.915 19 Q CA -0.395 55.418 55.803 0.017 0.000 0.915 19 Q CB 1.419 30.190 28.738 0.054 0.000 1.204 19 Q HN 0.199 nan 8.270 nan 0.000 0.421 20 A N 3.123 125.951 122.820 0.013 0.000 2.330 20 A HA 0.619 4.939 4.320 -0.000 0.000 0.313 20 A C -0.920 176.689 177.584 0.042 0.000 1.124 20 A CA -0.544 51.504 52.037 0.019 0.000 0.774 20 A CB 1.770 20.774 19.000 0.007 0.000 1.198 20 A HN 0.696 nan 8.150 nan 0.000 0.465 21 T N 2.196 116.786 114.554 0.059 0.000 2.856 21 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 21 T C -0.998 173.735 174.700 0.055 0.000 1.008 21 T CA -0.268 61.888 62.100 0.093 0.000 0.997 21 T CB 1.249 70.244 68.868 0.212 0.000 0.992 21 T HN 0.624 nan 8.240 nan 0.000 0.454 22 L N 3.106 124.364 121.223 0.058 0.000 2.372 22 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 22 L C 0.711 177.612 176.870 0.053 0.000 0.989 22 L CA 0.789 55.652 54.840 0.039 0.000 0.841 22 L CB 0.212 42.287 42.059 0.026 0.000 1.225 22 L HN 0.921 nan 8.230 nan 0.000 0.414 23 G N 4.613 113.445 108.800 0.052 0.000 2.620 23 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.315 23 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.315 23 G C 0.572 175.535 174.900 0.106 0.000 1.179 23 G CA 0.561 45.699 45.100 0.063 0.000 0.971 23 G HN 0.670 nan 8.290 nan 0.000 0.544 24 N N 1.916 120.665 118.700 0.081 0.000 2.200 24 N HA 0.259 4.999 4.740 -0.000 0.000 0.224 24 N C 0.383 175.926 175.510 0.056 0.000 1.179 24 N CA 1.106 54.204 53.050 0.080 0.000 0.877 24 N CB 0.989 39.505 38.487 0.049 0.000 1.072 24 N HN 1.005 nan 8.380 nan 0.000 0.519 25 T N -2.421 112.168 114.554 0.058 0.000 2.908 25 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 25 T C -0.006 174.723 174.700 0.047 0.000 1.034 25 T CA -0.675 61.449 62.100 0.040 0.000 1.010 25 T CB 2.227 71.111 68.868 0.027 0.000 1.068 25 T HN -0.252 nan 8.240 nan 0.000 0.481 26 V N 4.222 124.157 119.914 0.034 0.000 2.408 26 V HA 0.205 4.325 4.120 -0.000 0.000 0.267 26 V C 1.433 177.538 176.094 0.019 0.000 1.047 26 V CA -0.490 61.830 62.300 0.032 0.000 0.937 26 V CB 0.768 32.604 31.823 0.023 0.000 0.999 26 V HN 1.054 nan 8.190 nan 0.000 0.472 27 M N 4.054 123.665 119.600 0.017 0.000 2.357 27 M HA 0.219 4.699 4.480 -0.000 0.000 0.266 27 M C 0.744 177.039 176.300 -0.008 0.000 1.095 27 M CA 1.487 56.791 55.300 0.006 0.000 1.156 27 M CB 0.339 32.944 32.600 0.009 0.000 1.365 27 M HN 0.549 nan 8.290 nan 0.000 0.447 28 K N -1.176 119.214 120.400 -0.017 0.000 2.523 28 K HA 0.414 4.734 4.320 -0.000 0.000 0.257 28 K C 0.029 176.588 176.600 -0.068 0.000 0.932 28 K CA -0.152 56.107 56.287 -0.046 0.000 0.812 28 K CB 1.835 34.304 32.500 -0.051 0.000 1.326 28 K HN 0.070 nan 8.250 nan 0.000 0.433 29 G N 1.662 110.396 108.800 -0.110 0.000 2.784 29 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.208 29 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.208 29 G C 0.166 174.855 174.900 -0.351 0.000 1.120 29 G CA -0.154 44.865 45.100 -0.134 0.000 0.774 29 G HN 0.771 nan 8.290 nan 0.000 0.528 30 N N 0.553 118.932 118.700 -0.536 0.000 2.546 30 N HA 0.276 5.016 4.740 -0.000 0.000 0.286 30 N C -0.534 174.541 175.510 -0.724 0.000 1.259 30 N CA -0.436 51.884 53.050 -1.216 0.000 0.939 30 N CB 1.197 39.105 38.487 -0.964 0.000 1.243 30 N HN -0.110 nan 8.380 nan 0.000 0.511 31 V N 1.188 120.881 119.914 -0.369 0.000 2.585 31 V HA -0.015 4.105 4.120 -0.000 0.000 0.296 31 V C 0.724 176.816 176.094 -0.003 0.000 1.035 31 V CA -0.107 62.121 62.300 -0.119 0.000 1.084 31 V CB 0.892 32.687 31.823 -0.047 0.000 0.953 31 V HN 0.419 nan 8.190 nan 0.000 0.483 32 K N 4.933 125.399 120.400 0.110 0.000 2.273 32 K HA 0.253 4.573 4.320 -0.000 0.000 0.287 32 K C 0.572 177.319 176.600 0.245 0.000 1.089 32 K CA -0.249 56.173 56.287 0.225 0.000 0.909 32 K CB 0.289 32.930 32.500 0.236 0.000 1.123 32 K HN 0.609 nan 8.250 nan 0.000 0.473 33 K N 1.967 122.433 120.400 0.109 0.000 2.358 33 K HA 0.137 4.457 4.320 -0.000 0.000 0.197 33 K C -0.362 176.293 176.600 0.092 0.000 1.025 33 K CA -0.114 56.047 56.287 -0.209 0.000 1.104 33 K CB 0.884 33.142 32.500 -0.403 0.000 0.855 33 K HN 0.219 nan 8.250 nan 0.000 0.531 34 V N 1.714 121.769 119.914 0.234 0.000 2.876 34 V HA 0.508 4.628 4.120 -0.000 0.000 0.312 34 V C -0.614 175.589 176.094 0.182 0.000 1.085 34 V CA -1.099 61.322 62.300 0.202 0.000 0.945 34 V CB 2.030 33.916 31.823 0.105 0.000 1.017 34 V HN 0.331 nan 8.190 nan 0.000 0.428 35 R N 2.104 122.651 120.500 0.079 0.000 2.752 35 R HA 0.688 5.028 4.340 -0.000 0.000 0.277 35 R C -1.405 174.854 176.300 -0.068 0.000 1.024 35 R CA -1.237 54.878 56.100 0.024 0.000 0.866 35 R CB 1.733 32.065 30.300 0.054 0.000 1.278 35 R HN 0.528 nan 8.270 nan 0.000 0.473 36 R N 0.461 120.937 120.500 -0.040 0.000 2.598 36 R HA 0.681 5.021 4.340 -0.000 0.000 0.279 36 R C -0.658 175.608 176.300 -0.057 0.000 0.984 36 R CA -0.796 55.281 56.100 -0.039 0.000 0.999 36 R CB 1.112 31.413 30.300 0.002 0.000 1.114 36 R HN 0.400 nan 8.270 nan 0.000 0.493 37 L N 1.139 122.348 121.223 -0.023 0.000 2.469 37 L HA 0.329 4.669 4.340 -0.000 0.000 0.256 37 L C -1.102 175.849 176.870 0.136 0.000 1.006 37 L CA -1.014 53.838 54.840 0.019 0.000 0.832 37 L CB 1.373 43.426 42.059 -0.010 0.000 1.421 37 L HN 0.585 nan 8.230 nan 0.000 0.410 38 Y N 2.726 122.999 120.300 -0.045 0.000 3.004 38 Y HA -0.288 4.262 4.550 -0.000 0.000 0.160 38 Y C 0.516 176.397 175.900 -0.031 0.000 1.739 38 Y CA 0.487 58.558 58.100 -0.048 0.000 0.959 38 Y CB -1.435 36.984 38.460 -0.067 0.000 1.460 38 Y HN 0.856 nan 8.280 nan 0.000 0.385 39 N N 1.796 120.422 118.700 -0.123 0.000 2.714 39 N HA -0.229 4.511 4.740 -0.000 0.000 0.252 39 N C -0.037 175.429 175.510 -0.073 0.000 1.014 39 N CA 1.240 54.210 53.050 -0.133 0.000 0.735 39 N CB -0.499 37.848 38.487 -0.234 0.000 0.924 39 N HN 0.683 nan 8.380 nan 0.000 0.540 40 D N -2.383 118.007 120.400 -0.017 0.000 3.059 40 D HA -0.228 4.412 4.640 -0.000 0.000 0.213 40 D C 0.742 177.057 176.300 0.025 0.000 1.144 40 D CA 1.367 55.372 54.000 0.007 0.000 0.975 40 D CB -0.591 40.209 40.800 0.001 0.000 1.125 40 D HN 0.655 nan 8.370 nan 0.000 0.412 41 K N -0.228 120.192 120.400 0.034 0.000 2.418 41 K HA 0.099 4.419 4.320 -0.000 0.000 0.195 41 K C 0.558 177.223 176.600 0.108 0.000 1.035 41 K CA 0.497 56.824 56.287 0.067 0.000 1.003 41 K CB 0.967 33.508 32.500 0.068 0.000 0.793 41 K HN 0.037 nan 8.250 nan 0.000 0.494 42 V N 2.793 122.778 119.914 0.119 0.000 2.588 42 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 42 V C -0.224 175.900 176.094 0.051 0.000 1.042 42 V CA -1.136 61.230 62.300 0.110 0.000 0.877 42 V CB 1.707 33.626 31.823 0.161 0.000 0.996 42 V HN 0.103 nan 8.190 nan 0.000 0.425 43 I N 1.520 122.112 120.570 0.035 0.000 2.603 43 I HA 1.052 5.222 4.170 -0.000 0.000 0.300 43 I C -0.236 175.849 176.117 -0.053 0.000 1.017 43 I CA -0.712 60.582 61.300 -0.009 0.000 1.098 43 I CB 2.111 40.123 38.000 0.019 0.000 1.279 43 I HN 0.696 nan 8.210 nan 0.000 0.437 44 A N 3.306 126.049 122.820 -0.128 0.000 2.574 44 A HA 0.894 5.214 4.320 -0.000 0.000 0.297 44 A C -0.595 176.995 177.584 0.010 0.000 1.062 44 A CA -0.330 51.613 52.037 -0.157 0.000 0.686 44 A CB 1.541 20.203 19.000 -0.562 0.000 1.285 44 A HN 1.149 nan 8.150 nan 0.000 0.403 45 G N -0.211 108.701 108.800 0.188 0.000 2.533 45 G HA2 0.880 4.840 3.960 -0.000 0.000 0.304 45 G HA3 0.880 4.840 3.960 -0.000 0.000 0.304 45 G C -1.067 174.124 174.900 0.485 0.000 1.263 45 G CA -0.557 44.711 45.100 0.281 0.000 0.964 45 G HN 1.674 nan 8.290 nan 0.000 0.479 46 F N -0.755 119.332 119.950 0.228 0.000 2.608 46 F HA 0.828 5.355 4.527 -0.000 0.000 0.309 46 F C -0.335 175.522 175.800 0.096 0.000 1.103 46 F CA -2.069 56.032 58.000 0.169 0.000 0.954 46 F CB 1.489 40.572 39.000 0.139 0.000 1.267 46 F HN 0.728 nan 8.300 nan 0.000 0.444 47 A N 2.459 125.331 122.820 0.086 0.000 2.276 47 A HA 0.934 5.254 4.320 -0.000 0.000 0.316 47 A C 0.425 178.080 177.584 0.119 0.000 1.229 47 A CA 0.074 52.113 52.037 0.003 0.000 0.851 47 A CB 0.071 19.081 19.000 0.017 0.000 1.165 47 A HN 2.500 nan 8.150 nan 0.000 0.513 48 G N 0.954 109.807 108.800 0.089 0.000 2.306 48 G HA2 0.432 4.392 3.960 -0.000 0.000 0.262 48 G HA3 0.432 4.392 3.960 -0.000 0.000 0.262 48 G C 0.254 175.283 174.900 0.215 0.000 1.263 48 G CA -0.099 45.085 45.100 0.140 0.000 1.088 48 G HN 1.776 nan 8.290 nan 0.000 0.489 49 G N -0.070 108.825 108.800 0.158 0.000 2.334 49 G HA2 0.507 4.467 3.960 -0.000 0.000 0.261 49 G HA3 0.507 4.467 3.960 -0.000 0.000 0.261 49 G C 1.238 176.230 174.900 0.153 0.000 1.257 49 G CA 1.228 46.407 45.100 0.132 0.000 0.935 49 G HN 1.262 nan 8.290 nan 0.000 0.480 50 T N 3.236 117.923 114.554 0.222 0.000 2.624 50 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 50 T C 2.829 177.497 174.700 -0.053 0.000 1.041 50 T CA 1.990 64.179 62.100 0.149 0.000 1.159 50 T CB -0.298 68.684 68.868 0.191 0.000 0.863 50 T HN 0.685 nan 8.240 nan 0.000 0.434 51 A N 1.941 124.749 122.820 -0.019 0.000 1.940 51 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 51 A C 2.083 179.636 177.584 -0.051 0.000 1.176 51 A CA 1.869 53.884 52.037 -0.037 0.000 0.631 51 A CB -0.644 18.325 19.000 -0.051 0.000 0.814 51 A HN 0.409 nan 8.150 nan 0.000 0.446 52 D N 0.106 120.446 120.400 -0.100 0.000 2.117 52 D HA 0.007 4.647 4.640 -0.000 0.000 0.198 52 D C 2.215 178.313 176.300 -0.337 0.000 0.982 52 D CA 1.471 55.368 54.000 -0.171 0.000 0.828 52 D CB -0.509 40.217 40.800 -0.124 0.000 0.967 52 D HN 0.421 nan 8.370 nan 0.000 0.464 53 A N 0.307 122.857 122.820 -0.450 0.000 1.933 53 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 53 A C 2.091 179.209 177.584 -0.775 0.000 1.175 53 A CA 0.906 52.392 52.037 -0.918 0.000 0.628 53 A CB -1.002 17.078 19.000 -1.534 0.000 0.814 53 A HN 0.238 nan 8.150 nan 0.000 0.444 54 F N 1.533 121.196 119.950 -0.478 0.000 2.134 54 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 54 F C 2.520 178.209 175.800 -0.184 0.000 1.097 54 F CA 2.305 60.176 58.000 -0.215 0.000 1.264 54 F CB -0.563 38.356 39.000 -0.134 0.000 1.001 54 F HN 0.235 nan 8.300 nan 0.000 0.479 55 T N 1.461 116.001 114.554 -0.024 0.000 2.652 55 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 55 T C 2.128 176.681 174.700 -0.246 0.000 1.039 55 T CA 1.963 64.009 62.100 -0.089 0.000 1.153 55 T CB -0.726 68.072 68.868 -0.117 0.000 0.863 55 T HN 0.243 nan 8.240 nan 0.000 0.428 56 L N -0.428 120.541 121.223 -0.423 0.000 2.046 56 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 56 L C 2.453 179.153 176.870 -0.283 0.000 1.077 56 L CA 1.175 55.713 54.840 -0.504 0.000 0.747 56 L CB -0.585 40.972 42.059 -0.838 0.000 0.896 56 L HN 0.159 nan 8.230 nan 0.000 0.432 57 F N 0.246 120.036 119.950 -0.267 0.000 2.146 57 F HA -0.168 4.359 4.527 0.000 0.000 0.298 57 F C 2.631 178.343 175.800 -0.147 0.000 1.096 57 F CA 0.849 58.741 58.000 -0.181 0.000 1.275 57 F CB -0.790 38.059 39.000 -0.251 0.000 1.008 57 F HN 0.091 nan 8.300 nan 0.000 0.480 58 E N 0.029 120.157 120.200 -0.121 0.000 2.033 58 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 58 E C 2.274 178.851 176.600 -0.039 0.000 1.011 58 E CA 1.589 57.897 56.400 -0.153 0.000 0.815 58 E CB -0.716 28.850 29.700 -0.225 0.000 0.755 58 E HN 0.228 nan 8.360 nan 0.000 0.451 59 L N 0.719 121.921 121.223 -0.035 0.000 2.079 59 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 59 L C 2.171 179.071 176.870 0.050 0.000 1.081 59 L CA 1.484 56.319 54.840 -0.008 0.000 0.752 59 L CB -0.717 41.319 42.059 -0.037 0.000 0.896 59 L HN 0.075 nan 8.230 nan 0.000 0.433 60 F N 0.801 120.712 119.950 -0.065 0.000 2.069 60 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 60 F C 2.378 178.125 175.800 -0.087 0.000 1.113 60 F CA 2.141 60.111 58.000 -0.049 0.000 1.214 60 F CB -0.520 38.497 39.000 0.027 0.000 0.978 60 F HN 0.245 nan 8.300 nan 0.000 0.474 61 E N -0.303 119.855 120.200 -0.070 0.000 2.048 61 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 61 E C 2.329 178.822 176.600 -0.178 0.000 1.021 61 E CA 1.790 58.094 56.400 -0.160 0.000 0.825 61 E CB -0.271 29.430 29.700 0.002 0.000 0.756 61 E HN 0.195 nan 8.360 nan 0.000 0.454 62 R N 0.911 121.362 120.500 -0.081 0.000 2.112 62 R HA -0.181 4.158 4.340 -0.000 0.000 0.242 62 R C 1.995 178.244 176.300 -0.084 0.000 1.137 62 R CA 1.698 57.768 56.100 -0.050 0.000 0.944 62 R CB 0.035 30.321 30.300 -0.022 0.000 0.857 62 R HN -0.045 nan 8.270 nan 0.000 0.435 63 K N 0.229 120.545 120.400 -0.141 0.000 2.280 63 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 63 K C 2.018 178.466 176.600 -0.254 0.000 1.047 63 K CA 0.987 57.175 56.287 -0.166 0.000 0.942 63 K CB -0.180 32.196 32.500 -0.205 0.000 0.739 63 K HN 0.326 nan 8.250 nan 0.000 0.457 64 L N 0.776 121.728 121.223 -0.452 0.000 2.072 64 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 64 L C 2.051 178.723 176.870 -0.329 0.000 1.079 64 L CA 1.144 55.605 54.840 -0.632 0.000 0.752 64 L CB -0.241 41.038 42.059 -1.300 0.000 0.906 64 L HN 0.205 nan 8.230 nan 0.000 0.436 65 E N -0.479 119.656 120.200 -0.109 0.000 2.274 65 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 65 E C 2.124 178.760 176.600 0.060 0.000 0.996 65 E CA 0.793 57.256 56.400 0.105 0.000 0.840 65 E CB -0.046 29.741 29.700 0.145 0.000 0.772 65 E HN 0.470 nan 8.360 nan 0.000 0.491 66 M N 0.158 119.796 119.600 0.063 0.000 2.254 66 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 66 M C 0.442 176.789 176.300 0.079 0.000 1.066 66 M CA 1.340 56.710 55.300 0.117 0.000 1.123 66 M CB 0.296 33.045 32.600 0.248 0.000 1.388 66 M HN 0.055 nan 8.290 nan 0.000 0.425 67 H N -0.425 118.602 119.070 -0.072 0.000 2.534 67 H HA 0.286 4.842 4.556 -0.000 0.000 0.250 67 H C -0.528 174.791 175.328 -0.014 0.000 1.256 67 H CA -0.420 55.598 56.048 -0.049 0.000 1.000 67 H CB -0.126 29.597 29.762 -0.065 0.000 1.801 67 H HN 0.204 nan 8.280 nan 0.000 0.569 68 Q N 0.708 120.559 119.800 0.085 0.000 2.395 68 Q HA -0.254 4.086 4.340 -0.000 0.000 0.326 68 Q C 1.046 177.115 176.000 0.115 0.000 1.302 68 Q CA 0.940 56.803 55.803 0.100 0.000 0.949 68 Q CB -1.355 27.428 28.738 0.075 0.000 1.204 68 Q HN 1.054 nan 8.270 nan 0.000 0.444 69 G N 0.165 108.984 108.800 0.031 0.000 2.175 69 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.265 69 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.265 69 G C -0.047 174.825 174.900 -0.047 0.000 0.979 69 G CA 0.546 45.599 45.100 -0.079 0.000 0.663 69 G HN 0.714 nan 8.290 nan 0.000 0.533 70 H N 1.652 120.688 119.070 -0.057 0.000 3.215 70 H HA 0.215 4.771 4.556 0.000 0.000 0.253 70 H C 1.656 176.937 175.328 -0.080 0.000 1.102 70 H CA 0.123 56.151 56.048 -0.033 0.000 1.482 70 H CB 0.184 29.955 29.762 0.016 0.000 1.542 70 H HN 0.140 nan 8.280 nan 0.000 0.498 71 L N 5.580 126.746 121.223 -0.096 0.000 1.952 71 L HA -0.288 4.052 4.340 -0.000 0.000 0.231 71 L C 2.205 179.158 176.870 0.140 0.000 1.088 71 L CA 1.830 56.669 54.840 -0.001 0.000 0.802 71 L CB -0.947 41.106 42.059 -0.010 0.000 0.903 71 L HN 0.483 nan 8.230 nan 0.000 0.439 72 V N 0.345 120.355 119.914 0.161 0.000 2.218 72 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 72 V C 2.710 178.915 176.094 0.185 0.000 1.057 72 V CA 2.312 64.733 62.300 0.203 0.000 1.022 72 V CB -0.865 31.088 31.823 0.216 0.000 0.645 72 V HN 0.471 nan 8.190 nan 0.000 0.451 73 K N 0.157 120.698 120.400 0.235 0.000 2.059 73 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 73 K C 2.198 178.695 176.600 -0.171 0.000 1.050 73 K CA 2.145 58.412 56.287 -0.032 0.000 0.927 73 K CB -0.801 31.563 32.500 -0.227 0.000 0.714 73 K HN 0.515 nan 8.250 nan 0.000 0.447 74 A N 0.335 123.037 122.820 -0.197 0.000 2.015 74 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 74 A C 2.263 179.776 177.584 -0.117 0.000 1.163 74 A CA 1.848 53.639 52.037 -0.411 0.000 0.646 74 A CB -0.380 18.375 19.000 -0.407 0.000 0.806 74 A HN 0.383 nan 8.150 nan 0.000 0.448 75 A N -0.620 122.277 122.820 0.128 0.000 1.930 75 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 75 A C 2.131 179.818 177.584 0.170 0.000 1.176 75 A CA 1.442 53.697 52.037 0.363 0.000 0.632 75 A CB -0.683 18.521 19.000 0.340 0.000 0.819 75 A HN 0.331 nan 8.150 nan 0.000 0.445 76 V N 0.509 120.469 119.914 0.077 0.000 2.427 76 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 76 V C 2.479 178.595 176.094 0.036 0.000 1.051 76 V CA 1.965 64.294 62.300 0.047 0.000 1.048 76 V CB -0.699 31.138 31.823 0.024 0.000 0.666 76 V HN 0.501 nan 8.190 nan 0.000 0.456 77 E N -0.025 120.168 120.200 -0.012 0.000 2.077 77 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 77 E C 2.148 178.781 176.600 0.056 0.000 0.989 77 E CA 1.184 57.579 56.400 -0.008 0.000 0.800 77 E CB -0.436 29.204 29.700 -0.100 0.000 0.746 77 E HN 0.478 nan 8.360 nan 0.000 0.452 78 L N 1.007 122.290 121.223 0.101 0.000 2.083 78 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 78 L C 2.220 179.223 176.870 0.221 0.000 1.083 78 L CA 1.928 56.869 54.840 0.169 0.000 0.752 78 L CB -0.600 41.612 42.059 0.256 0.000 0.899 78 L HN 0.049 nan 8.230 nan 0.000 0.433 79 A N -0.970 121.957 122.820 0.178 0.000 2.024 79 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 79 A C 2.199 179.856 177.584 0.121 0.000 1.164 79 A CA 1.784 53.907 52.037 0.145 0.000 0.643 79 A CB -0.408 18.627 19.000 0.058 0.000 0.806 79 A HN 0.529 nan 8.150 nan 0.000 0.451 80 K N -0.194 120.268 120.400 0.105 0.000 1.995 80 K HA -0.079 4.241 4.320 -0.000 0.000 0.217 80 K C 1.555 178.226 176.600 0.118 0.000 1.030 80 K CA 1.044 57.380 56.287 0.082 0.000 0.971 80 K CB -0.425 32.110 32.500 0.058 0.000 0.775 80 K HN 0.286 nan 8.250 nan 0.000 0.446 81 D N 0.270 120.734 120.400 0.107 0.000 2.345 81 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 81 D C 1.598 178.001 176.300 0.172 0.000 1.024 81 D CA 1.178 55.241 54.000 0.104 0.000 0.893 81 D CB -0.311 40.530 40.800 0.068 0.000 0.907 81 D HN 0.378 nan 8.370 nan 0.000 0.452 82 W N 2.553 123.848 121.300 -0.009 0.000 2.315 82 W HA -0.226 4.434 4.660 -0.000 0.000 0.323 82 W C 2.565 179.074 176.519 -0.017 0.000 1.233 82 W CA 2.123 59.457 57.345 -0.018 0.000 1.267 82 W CB -0.558 28.886 29.460 -0.027 0.000 1.160 82 W HN 0.096 nan 8.180 nan 0.000 0.474 83 R N -0.763 119.865 120.500 0.213 0.000 2.161 83 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 83 R C 2.181 178.526 176.300 0.075 0.000 1.055 83 R CA 1.837 57.980 56.100 0.072 0.000 0.996 83 R CB -1.163 29.117 30.300 -0.033 0.000 0.901 83 R HN 0.069 nan 8.270 nan 0.000 0.456 84 T N 0.659 115.261 114.554 0.081 0.000 2.698 84 T HA -0.118 4.232 4.350 -0.000 0.000 0.260 84 T C 0.595 175.330 174.700 0.058 0.000 1.044 84 T CA 0.896 63.029 62.100 0.056 0.000 1.149 84 T CB -0.561 68.336 68.868 0.047 0.000 0.864 84 T HN 0.331 nan 8.240 nan 0.000 0.419 85 D N 0.294 120.735 120.400 0.069 0.000 2.443 85 D HA 0.028 4.668 4.640 -0.000 0.000 0.239 85 D C 1.334 177.665 176.300 0.053 0.000 1.136 85 D CA 0.037 54.068 54.000 0.052 0.000 0.879 85 D CB 0.798 41.624 40.800 0.043 0.000 1.195 85 D HN 0.283 nan 8.370 nan 0.000 0.443 86 R N 2.692 123.213 120.500 0.035 0.000 2.082 86 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 86 R C 2.347 178.665 176.300 0.030 0.000 1.136 86 R CA 1.790 57.908 56.100 0.030 0.000 0.935 86 R CB -0.119 30.193 30.300 0.020 0.000 0.842 86 R HN 0.594 nan 8.270 nan 0.000 0.430 87 M N 0.341 119.951 119.600 0.017 0.000 2.066 87 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 87 M C 2.297 178.600 176.300 0.004 0.000 1.074 87 M CA 1.647 56.950 55.300 0.006 0.000 1.114 87 M CB -0.610 31.985 32.600 -0.008 0.000 1.306 87 M HN 0.036 nan 8.290 nan 0.000 0.411 88 L N 0.136 121.353 121.223 -0.009 0.000 2.021 88 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 88 L C 2.447 179.371 176.870 0.090 0.000 1.074 88 L CA 1.867 56.681 54.840 -0.044 0.000 0.760 88 L CB -1.076 40.943 42.059 -0.068 0.000 0.889 88 L HN 0.240 nan 8.230 nan 0.000 0.433 89 R N -0.252 120.338 120.500 0.151 0.000 2.204 89 R HA -0.227 4.113 4.340 -0.000 0.000 0.253 89 R C 2.161 178.557 176.300 0.159 0.000 1.172 89 R CA 1.532 57.747 56.100 0.191 0.000 0.994 89 R CB -0.145 30.218 30.300 0.105 0.000 0.874 89 R HN 0.436 nan 8.270 nan 0.000 0.462 90 K N -0.022 120.438 120.400 0.100 0.000 2.167 90 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 90 K C 0.414 177.068 176.600 0.090 0.000 1.052 90 K CA 0.300 56.631 56.287 0.073 0.000 0.956 90 K CB -0.033 32.489 32.500 0.036 0.000 0.735 90 K HN 0.132 nan 8.250 nan 0.000 0.451 91 L N 2.872 124.149 121.223 0.089 0.000 2.578 91 L HA -0.051 4.289 4.340 -0.000 0.000 0.279 91 L C 0.236 177.231 176.870 0.208 0.000 1.227 91 L CA 0.423 55.305 54.840 0.072 0.000 0.900 91 L CB 0.048 42.046 42.059 -0.102 0.000 1.144 91 L HN 0.116 nan 8.230 nan 0.000 0.496 92 E N 3.886 124.168 120.200 0.137 0.000 2.102 92 E HA 0.673 5.023 4.350 -0.000 0.000 0.263 92 E C -0.627 176.076 176.600 0.172 0.000 0.894 92 E CA -0.262 56.233 56.400 0.158 0.000 0.746 92 E CB 1.949 31.699 29.700 0.083 0.000 1.129 92 E HN 0.671 nan 8.360 nan 0.000 0.416 93 A N 3.308 126.306 122.820 0.298 0.000 2.597 93 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 93 A C -1.638 176.157 177.584 0.351 0.000 1.057 93 A CA -0.679 51.516 52.037 0.263 0.000 0.674 93 A CB 1.153 20.227 19.000 0.123 0.000 1.278 93 A HN 0.449 nan 8.150 nan 0.000 0.416 94 L N 1.333 122.701 121.223 0.241 0.000 2.356 94 L HA 0.537 4.877 4.340 -0.000 0.000 0.277 94 L C -1.426 175.571 176.870 0.212 0.000 0.996 94 L CA -0.818 54.136 54.840 0.189 0.000 0.822 94 L CB 1.643 43.755 42.059 0.087 0.000 1.256 94 L HN 0.620 nan 8.230 nan 0.000 0.413 95 L N 3.353 124.705 121.223 0.215 0.000 2.322 95 L HA 0.724 5.064 4.340 -0.000 0.000 0.279 95 L C 0.095 177.050 176.870 0.142 0.000 1.036 95 L CA -0.204 54.757 54.840 0.201 0.000 0.807 95 L CB 1.723 43.876 42.059 0.156 0.000 1.226 95 L HN 0.611 nan 8.230 nan 0.000 0.433 96 A N 3.141 126.064 122.820 0.172 0.000 2.332 96 A HA 0.789 5.109 4.320 -0.000 0.000 0.300 96 A C -1.295 176.329 177.584 0.067 0.000 1.153 96 A CA -0.586 51.507 52.037 0.094 0.000 0.764 96 A CB 1.544 20.598 19.000 0.089 0.000 1.174 96 A HN 0.479 nan 8.150 nan 0.000 0.467 97 V N 1.734 121.655 119.914 0.011 0.000 2.841 97 V HA 0.902 5.022 4.120 -0.000 0.000 0.310 97 V C -0.476 175.635 176.094 0.030 0.000 1.090 97 V CA 0.294 62.586 62.300 -0.013 0.000 0.930 97 V CB 1.925 33.662 31.823 -0.143 0.000 1.014 97 V HN 1.840 nan 8.190 nan 0.000 0.425 98 A N 4.425 127.274 122.820 0.048 0.000 2.572 98 A HA 0.949 5.269 4.320 -0.000 0.000 0.295 98 A C -1.402 176.221 177.584 0.067 0.000 1.072 98 A CA -0.190 51.881 52.037 0.056 0.000 0.691 98 A CB 2.029 21.061 19.000 0.053 0.000 1.291 98 A HN 1.033 nan 8.150 nan 0.000 0.404 99 D N -0.795 119.633 120.400 0.047 0.000 2.958 99 D HA 0.229 4.869 4.640 -0.000 0.000 0.306 99 D C 0.443 176.730 176.300 -0.022 0.000 1.226 99 D CA 0.178 54.199 54.000 0.035 0.000 1.032 99 D CB -0.118 40.697 40.800 0.024 0.000 1.400 99 D HN 0.534 nan 8.370 nan 0.000 0.587 100 E N -1.059 119.081 120.200 -0.099 0.000 2.482 100 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 100 E C 0.669 176.983 176.600 -0.477 0.000 1.047 100 E CA 0.742 56.908 56.400 -0.391 0.000 0.869 100 E CB -0.366 29.082 29.700 -0.420 0.000 0.836 100 E HN 0.361 nan 8.360 nan 0.000 0.520 101 T N 0.115 114.518 114.554 -0.251 0.000 3.031 101 T HA 0.387 4.737 4.350 -0.000 0.000 0.254 101 T C 0.453 175.066 174.700 -0.144 0.000 1.060 101 T CA 0.602 62.574 62.100 -0.214 0.000 1.135 101 T CB 0.541 69.292 68.868 -0.195 0.000 0.896 101 T HN 0.391 nan 8.240 nan 0.000 0.472 102 A N 0.202 122.965 122.820 -0.094 0.000 2.549 102 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 102 A C -1.206 176.376 177.584 -0.003 0.000 1.034 102 A CA -0.842 51.171 52.037 -0.040 0.000 0.655 102 A CB 0.622 19.601 19.000 -0.034 0.000 1.299 102 A HN 0.077 nan 8.150 nan 0.000 0.427 103 S N -0.495 115.213 115.700 0.013 0.000 2.578 103 S HA 0.898 5.368 4.470 -0.000 0.000 0.301 103 S C -0.783 173.830 174.600 0.022 0.000 1.091 103 S CA -0.305 57.910 58.200 0.025 0.000 1.032 103 S CB 1.312 64.531 63.200 0.031 0.000 1.064 103 S HN 1.874 nan 8.310 nan 0.000 0.508 104 L N -1.004 120.232 121.223 0.022 0.000 2.789 104 L HA 0.619 4.959 4.340 -0.000 0.000 0.258 104 L C -1.537 175.340 176.870 0.011 0.000 0.966 104 L CA -0.988 53.862 54.840 0.017 0.000 0.916 104 L CB 0.396 42.469 42.059 0.023 0.000 1.475 104 L HN 0.387 nan 8.230 nan 0.000 0.418 105 I N 1.887 122.461 120.570 0.007 0.000 2.612 105 I HA 0.563 4.733 4.170 -0.000 0.000 0.295 105 I C -0.096 176.021 176.117 0.001 0.000 1.011 105 I CA -0.457 60.846 61.300 0.006 0.000 1.326 105 I CB 1.192 39.187 38.000 -0.008 0.000 1.427 105 I HN 0.575 nan 8.210 nan 0.000 0.537 106 I N 3.061 123.641 120.570 0.017 0.000 2.534 106 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 106 I C -0.156 175.947 176.117 -0.023 0.000 1.094 106 I CA -0.306 61.011 61.300 0.029 0.000 1.055 106 I CB 2.275 40.335 38.000 0.101 0.000 1.225 106 I HN 0.684 nan 8.210 nan 0.000 0.435 107 T N 1.034 115.432 114.554 -0.260 0.000 2.924 107 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 107 T C 1.046 175.022 174.700 -1.206 0.000 1.045 107 T CA -0.365 61.363 62.100 -0.619 0.000 1.015 107 T CB 1.923 70.574 68.868 -0.363 0.000 1.103 107 T HN 0.655 nan 8.240 nan 0.000 0.496 108 G N 0.578 108.264 108.800 -1.857 0.000 2.708 108 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.210 108 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.210 108 G C 0.633 175.050 174.900 -0.804 0.000 1.141 108 G CA -0.138 43.749 45.100 -2.021 0.000 0.788 108 G HN 0.871 nan 8.290 nan 0.000 0.531 109 N N 0.534 118.912 118.700 -0.537 0.000 2.451 109 N HA 0.287 5.027 4.740 -0.000 0.000 0.264 109 N C 1.164 176.546 175.510 -0.214 0.000 1.167 109 N CA -0.029 52.848 53.050 -0.289 0.000 0.898 109 N CB 0.509 38.867 38.487 -0.216 0.000 1.176 109 N HN 0.182 nan 8.380 nan 0.000 0.507 110 G N 1.612 110.280 108.800 -0.220 0.000 2.422 110 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.301 110 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.301 110 G C -0.625 174.217 174.900 -0.097 0.000 0.981 110 G CA 0.422 45.454 45.100 -0.114 0.000 0.994 110 G HN 0.398 nan 8.290 nan 0.000 0.514 111 D N -1.019 119.303 120.400 -0.130 0.000 2.505 111 D HA 0.591 5.231 4.640 -0.000 0.000 0.249 111 D C -0.355 175.903 176.300 -0.070 0.000 1.082 111 D CA -0.440 53.505 54.000 -0.092 0.000 0.839 111 D CB 2.007 42.742 40.800 -0.109 0.000 1.317 111 D HN 0.080 nan 8.370 nan 0.000 0.497 112 V N 4.021 123.915 119.914 -0.034 0.000 2.380 112 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 112 V C -0.141 175.949 176.094 -0.007 0.000 1.011 112 V CA -0.698 61.596 62.300 -0.009 0.000 0.826 112 V CB 1.324 33.157 31.823 0.017 0.000 1.040 112 V HN 0.368 nan 8.190 nan 0.000 0.441 113 V N 3.705 123.610 119.914 -0.014 0.000 2.617 113 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 113 V C 0.064 176.158 176.094 -0.001 0.000 1.048 113 V CA -0.434 61.859 62.300 -0.010 0.000 0.964 113 V CB 1.819 33.630 31.823 -0.020 0.000 1.004 113 V HN 0.883 nan 8.190 nan 0.000 0.466 114 Q N 4.786 124.587 119.800 0.001 0.000 2.771 114 Q HA 0.348 4.688 4.340 -0.000 0.000 0.247 114 Q C -2.401 173.600 176.000 0.003 0.000 0.986 114 Q CA -1.570 54.236 55.803 0.006 0.000 0.713 114 Q CB 1.538 30.282 28.738 0.010 0.000 1.241 114 Q HN 0.667 nan 8.270 nan 0.000 0.488 115 P HA -0.120 nan 4.420 nan 0.000 0.271 115 P C 0.299 177.601 177.300 0.003 0.000 1.212 115 P CA 0.242 63.341 63.100 -0.001 0.000 0.788 115 P CB 0.975 32.673 31.700 -0.003 0.000 0.865 116 E N 0.580 120.781 120.200 0.002 0.000 2.136 116 E HA -0.218 4.132 4.350 -0.000 0.000 0.208 116 E C 0.819 177.424 176.600 0.009 0.000 1.035 116 E CA 1.817 58.220 56.400 0.004 0.000 0.838 116 E CB -0.195 29.507 29.700 0.003 0.000 0.748 116 E HN 0.461 nan 8.360 nan 0.000 0.459 117 N N -0.220 118.487 118.700 0.011 0.000 2.451 117 N HA 0.043 4.783 4.740 -0.000 0.000 0.271 117 N C -0.964 174.560 175.510 0.022 0.000 1.410 117 N CA 0.201 53.261 53.050 0.017 0.000 0.884 117 N CB 1.308 39.805 38.487 0.018 0.000 1.332 117 N HN -0.032 nan 8.380 nan 0.000 0.498 118 D N 0.381 120.792 120.400 0.019 0.000 3.090 118 D HA -0.163 4.477 4.640 -0.000 0.000 0.215 118 D C -0.358 175.955 176.300 0.021 0.000 1.140 118 D CA 0.461 54.474 54.000 0.023 0.000 0.937 118 D CB -1.136 39.685 40.800 0.035 0.000 1.108 118 D HN 0.258 nan 8.370 nan 0.000 0.420 119 L N 1.264 122.496 121.223 0.014 0.000 2.295 119 L HA 0.431 4.771 4.340 -0.000 0.000 0.288 119 L C -0.182 176.689 176.870 0.003 0.000 1.079 119 L CA 0.006 54.851 54.840 0.009 0.000 0.830 119 L CB 0.263 42.325 42.059 0.006 0.000 1.200 119 L HN 0.052 nan 8.230 nan 0.000 0.438 120 I N 4.898 125.469 120.570 0.003 0.000 2.493 120 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 120 I C -0.159 175.952 176.117 -0.009 0.000 0.998 120 I CA -0.729 60.571 61.300 -0.001 0.000 1.137 120 I CB 1.847 39.852 38.000 0.008 0.000 1.310 120 I HN 0.730 nan 8.210 nan 0.000 0.445 121 A N 7.935 130.744 122.820 -0.019 0.000 2.604 121 A HA 0.669 4.989 4.320 -0.000 0.000 0.285 121 A C -0.798 176.763 177.584 -0.039 0.000 1.095 121 A CA -0.415 51.604 52.037 -0.030 0.000 0.842 121 A CB 0.650 19.625 19.000 -0.041 0.000 1.385 121 A HN 0.704 nan 8.150 nan 0.000 0.404 122 I N -0.516 120.037 120.570 -0.029 0.000 3.067 122 I HA 1.006 5.176 4.170 -0.000 0.000 0.312 122 I C 0.371 176.471 176.117 -0.029 0.000 1.073 122 I CA -0.538 60.745 61.300 -0.029 0.000 1.016 122 I CB 2.262 40.258 38.000 -0.007 0.000 1.227 122 I HN 1.748 nan 8.210 nan 0.000 0.456 123 G N 2.103 110.885 108.800 -0.030 0.000 2.662 123 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 123 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 123 G C 0.320 175.207 174.900 -0.023 0.000 1.271 123 G CA -0.052 45.035 45.100 -0.022 0.000 0.816 123 G HN 1.515 nan 8.290 nan 0.000 0.608 124 S N -0.757 114.948 115.700 0.008 0.000 2.407 124 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 124 S C 2.297 176.944 174.600 0.078 0.000 1.036 124 S CA 2.244 60.477 58.200 0.055 0.000 1.013 124 S CB -0.286 62.991 63.200 0.128 0.000 0.820 124 S HN 2.256 nan 8.310 nan 0.000 0.476 125 G N 0.111 108.968 108.800 0.095 0.000 3.088 125 G HA2 0.440 4.400 3.960 -0.000 0.000 0.217 125 G HA3 0.440 4.400 3.960 -0.000 0.000 0.217 125 G C 1.146 175.991 174.900 -0.091 0.000 1.159 125 G CA 0.223 45.412 45.100 0.148 0.000 0.760 125 G HN 0.614 nan 8.290 nan 0.000 0.550 126 G N 2.170 110.891 108.800 -0.132 0.000 2.599 126 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 126 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 126 G C 0.053 174.824 174.900 -0.215 0.000 1.193 126 G CA 1.369 46.386 45.100 -0.138 0.000 0.778 126 G HN 0.395 nan 8.290 nan 0.000 0.589 127 P HA -0.138 nan 4.420 nan 0.000 0.215 127 P C 1.320 178.455 177.300 -0.275 0.000 1.157 127 P CA 1.373 64.258 63.100 -0.359 0.000 0.868 127 P CB -0.204 31.219 31.700 -0.462 0.000 0.788 128 Y N 0.054 120.361 120.300 0.011 0.000 2.165 128 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 128 Y C 2.592 178.496 175.900 0.007 0.000 1.155 128 Y CA 0.727 58.834 58.100 0.011 0.000 1.164 128 Y CB -2.070 36.399 38.460 0.015 0.000 0.978 128 Y HN -0.080 nan 8.280 nan 0.000 0.513 129 A N -0.001 122.866 122.820 0.078 0.000 1.898 129 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 129 A C 2.305 179.899 177.584 0.016 0.000 1.181 129 A CA 1.739 53.803 52.037 0.044 0.000 0.620 129 A CB -0.913 18.094 19.000 0.013 0.000 0.819 129 A HN 0.540 nan 8.150 nan 0.000 0.442 130 Q N -0.420 119.371 119.800 -0.016 0.000 2.030 130 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 130 Q C 2.246 178.248 176.000 0.004 0.000 0.986 130 Q CA 1.964 57.757 55.803 -0.016 0.000 0.843 130 Q CB -0.412 28.302 28.738 -0.039 0.000 0.904 130 Q HN 0.592 nan 8.270 nan 0.000 0.420 131 A N 0.848 123.678 122.820 0.017 0.000 1.884 131 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 131 A C 2.298 179.905 177.584 0.037 0.000 1.197 131 A CA 2.371 54.429 52.037 0.036 0.000 0.637 131 A CB -1.267 17.774 19.000 0.069 0.000 0.827 131 A HN 0.615 nan 8.150 nan 0.000 0.450 132 A N -0.579 122.270 122.820 0.047 0.000 1.898 132 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 132 A C 2.532 180.131 177.584 0.024 0.000 1.181 132 A CA 2.090 54.151 52.037 0.039 0.000 0.620 132 A CB -1.086 17.943 19.000 0.048 0.000 0.819 132 A HN 1.195 nan 8.150 nan 0.000 0.442 133 A N -0.285 122.546 122.820 0.018 0.000 1.940 133 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 133 A C 2.175 179.765 177.584 0.009 0.000 1.176 133 A CA 2.167 54.209 52.037 0.009 0.000 0.631 133 A CB -0.430 18.571 19.000 0.003 0.000 0.814 133 A HN 0.482 nan 8.150 nan 0.000 0.446 134 R N -0.024 120.482 120.500 0.011 0.000 2.062 134 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 134 R C 2.294 178.601 176.300 0.011 0.000 1.136 134 R CA 1.931 58.037 56.100 0.010 0.000 0.948 134 R CB -0.891 29.415 30.300 0.010 0.000 0.845 134 R HN 0.380 nan 8.270 nan 0.000 0.430 135 A N 0.469 123.298 122.820 0.014 0.000 1.873 135 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 135 A C 2.052 179.643 177.584 0.012 0.000 1.193 135 A CA 1.680 53.725 52.037 0.014 0.000 0.629 135 A CB -0.839 18.172 19.000 0.017 0.000 0.826 135 A HN 0.305 nan 8.150 nan 0.000 0.447 136 L N -1.046 120.184 121.223 0.011 0.000 2.012 136 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 136 L C 2.415 179.290 176.870 0.007 0.000 1.073 136 L CA 1.785 56.630 54.840 0.008 0.000 0.748 136 L CB -0.840 41.223 42.059 0.007 0.000 0.891 136 L HN 0.477 nan 8.230 nan 0.000 0.431 137 L N -1.044 120.184 121.223 0.008 0.000 2.549 137 L HA -0.155 4.185 4.340 -0.000 0.000 0.230 137 L C 1.418 178.294 176.870 0.009 0.000 1.162 137 L CA 1.174 56.019 54.840 0.008 0.000 0.834 137 L CB -0.090 41.975 42.059 0.010 0.000 0.947 137 L HN 0.340 nan 8.230 nan 0.000 0.452 138 E N -1.344 118.861 120.200 0.009 0.000 2.660 138 E HA 0.174 4.524 4.350 -0.000 0.000 0.216 138 E C -0.023 176.581 176.600 0.008 0.000 0.986 138 E CA -0.086 56.319 56.400 0.009 0.000 1.037 138 E CB 0.445 30.151 29.700 0.009 0.000 1.041 138 E HN 0.405 nan 8.360 nan 0.000 0.480 139 N N 0.473 119.177 118.700 0.007 0.000 2.073 139 N HA 0.013 4.753 4.740 -0.000 0.000 0.227 139 N C -0.498 175.015 175.510 0.005 0.000 1.367 139 N CA 0.336 53.390 53.050 0.006 0.000 0.775 139 N CB 1.710 40.201 38.487 0.007 0.000 1.234 139 N HN 0.108 nan 8.380 nan 0.000 0.512 140 T N -2.345 112.212 114.554 0.005 0.000 2.853 140 T HA 0.345 4.695 4.350 -0.000 0.000 0.311 140 T C -0.189 174.512 174.700 0.003 0.000 1.307 140 T CA -0.486 61.616 62.100 0.003 0.000 1.019 140 T CB 2.386 71.255 68.868 0.002 0.000 1.264 140 T HN -0.271 nan 8.240 nan 0.000 0.497 141 E N 1.112 121.313 120.200 0.001 0.000 2.465 141 E HA 0.261 4.611 4.350 -0.000 0.000 0.191 141 E C 0.746 177.345 176.600 -0.003 0.000 1.053 141 E CA -0.189 56.212 56.400 0.001 0.000 0.869 141 E CB -0.161 29.539 29.700 0.001 0.000 0.977 141 E HN 0.594 nan 8.360 nan 0.000 0.483 142 L N 1.614 122.834 121.223 -0.006 0.000 2.489 142 L HA -0.081 4.259 4.340 -0.000 0.000 0.285 142 L C 1.156 178.016 176.870 -0.017 0.000 1.259 142 L CA 0.289 55.121 54.840 -0.013 0.000 0.828 142 L CB 0.024 42.076 42.059 -0.011 0.000 1.094 142 L HN 0.046 nan 8.230 nan 0.000 0.524 143 S N 0.522 116.202 115.700 -0.034 0.000 2.713 143 S HA 0.535 5.005 4.470 -0.000 0.000 0.283 143 S C 0.867 175.442 174.600 -0.042 0.000 1.161 143 S CA -0.347 57.825 58.200 -0.047 0.000 0.999 143 S CB 1.575 64.713 63.200 -0.103 0.000 1.039 143 S HN 0.691 nan 8.310 nan 0.000 0.548 144 A N 1.638 124.436 122.820 -0.035 0.000 1.852 144 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 144 A C 2.248 179.807 177.584 -0.042 0.000 1.215 144 A CA 2.195 54.220 52.037 -0.019 0.000 0.641 144 A CB -1.333 17.673 19.000 0.011 0.000 0.838 144 A HN 0.976 nan 8.150 nan 0.000 0.450 145 R N -0.263 120.194 120.500 -0.071 0.000 2.103 145 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 145 R C 2.098 178.360 176.300 -0.064 0.000 1.142 145 R CA 2.132 58.188 56.100 -0.074 0.000 0.960 145 R CB -0.408 29.833 30.300 -0.099 0.000 0.858 145 R HN 0.720 nan 8.270 nan 0.000 0.439 146 E N 0.111 120.274 120.200 -0.061 0.000 2.085 146 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 146 E C 2.053 178.634 176.600 -0.032 0.000 0.994 146 E CA 1.699 58.074 56.400 -0.043 0.000 0.801 146 E CB -0.066 29.610 29.700 -0.039 0.000 0.743 146 E HN 0.437 nan 8.360 nan 0.000 0.453 147 I N 0.585 121.137 120.570 -0.030 0.000 2.163 147 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 147 I C 2.558 178.657 176.117 -0.030 0.000 1.081 147 I CA 0.891 62.179 61.300 -0.020 0.000 1.353 147 I CB -0.416 37.576 38.000 -0.013 0.000 1.054 147 I HN 0.116 nan 8.210 nan 0.000 0.407 148 A N 0.466 123.261 122.820 -0.042 0.000 1.884 148 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 148 A C 2.285 179.805 177.584 -0.108 0.000 1.197 148 A CA 1.892 53.890 52.037 -0.065 0.000 0.637 148 A CB -0.669 18.291 19.000 -0.066 0.000 0.827 148 A HN 0.402 nan 8.150 nan 0.000 0.450 149 E N -0.180 119.953 120.200 -0.111 0.000 2.023 149 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 149 E C 2.128 178.692 176.600 -0.059 0.000 1.003 149 E CA 1.585 57.901 56.400 -0.141 0.000 0.809 149 E CB -0.310 29.353 29.700 -0.063 0.000 0.755 149 E HN 0.656 nan 8.360 nan 0.000 0.449 150 K N 0.394 120.786 120.400 -0.013 0.000 2.063 150 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 150 K C 2.163 178.779 176.600 0.026 0.000 1.048 150 K CA 1.241 57.541 56.287 0.022 0.000 0.928 150 K CB -0.172 32.336 32.500 0.015 0.000 0.713 150 K HN 0.057 nan 8.250 nan 0.000 0.442 151 A N 1.603 124.424 122.820 0.001 0.000 1.858 151 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 151 A C 2.133 179.725 177.584 0.013 0.000 1.190 151 A CA 1.156 53.199 52.037 0.010 0.000 0.617 151 A CB -0.730 18.268 19.000 -0.004 0.000 0.827 151 A HN 0.250 nan 8.150 nan 0.000 0.443 152 L N -0.518 120.681 121.223 -0.041 0.000 2.043 152 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 152 L C 1.978 178.878 176.870 0.049 0.000 1.075 152 L CA 2.009 56.814 54.840 -0.059 0.000 0.752 152 L CB -0.466 41.416 42.059 -0.296 0.000 0.891 152 L HN 0.389 nan 8.230 nan 0.000 0.432 153 D N -0.289 120.186 120.400 0.126 0.000 2.144 153 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 153 D C 2.207 178.613 176.300 0.176 0.000 0.978 153 D CA 0.943 55.083 54.000 0.234 0.000 0.833 153 D CB 0.057 41.029 40.800 0.286 0.000 0.961 153 D HN 0.248 nan 8.370 nan 0.000 0.470 154 I N 1.368 122.008 120.570 0.117 0.000 2.179 154 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 154 I C 2.509 178.680 176.117 0.091 0.000 1.088 154 I CA 0.665 62.023 61.300 0.097 0.000 1.357 154 I CB -1.292 36.754 38.000 0.077 0.000 1.051 154 I HN -0.125 nan 8.210 nan 0.000 0.409 155 A N 1.037 123.917 122.820 0.099 0.000 1.873 155 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 155 A C 2.498 180.117 177.584 0.058 0.000 1.193 155 A CA 2.134 54.252 52.037 0.136 0.000 0.629 155 A CB -1.490 17.584 19.000 0.124 0.000 0.826 155 A HN 0.435 nan 8.150 nan 0.000 0.447 156 G N -0.801 107.977 108.800 -0.037 0.000 2.479 156 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 156 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 156 G C 1.060 175.941 174.900 -0.032 0.000 1.115 156 G CA 1.281 46.246 45.100 -0.226 0.000 0.757 156 G HN 0.491 nan 8.290 nan 0.000 0.560 157 D N 0.136 120.596 120.400 0.101 0.000 2.213 157 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 157 D C 2.500 178.795 176.300 -0.007 0.000 0.961 157 D CA 0.181 54.253 54.000 0.119 0.000 0.853 157 D CB 0.140 41.007 40.800 0.112 0.000 0.967 157 D HN 0.239 nan 8.370 nan 0.000 0.496 158 I N 0.411 120.932 120.570 -0.082 0.000 2.296 158 I HA -0.058 4.112 4.170 -0.000 0.000 0.242 158 I C 1.225 177.179 176.117 -0.273 0.000 1.087 158 I CA 0.244 61.392 61.300 -0.254 0.000 1.393 158 I CB -0.872 36.827 38.000 -0.503 0.000 1.093 158 I HN 0.015 nan 8.210 nan 0.000 0.421 159 C N 3.685 122.889 119.300 -0.160 0.000 2.624 159 C HA 0.142 4.602 4.460 -0.000 0.000 0.397 159 C C 2.153 177.112 174.990 -0.051 0.000 1.331 159 C CA -0.633 58.374 59.018 -0.018 0.000 1.716 159 C CB -0.867 26.997 27.740 0.207 0.000 2.452 159 C HN 0.263 nan 8.230 nan 0.000 0.586 160 I N 5.112 125.592 120.570 -0.151 0.000 2.700 160 I HA -0.092 4.078 4.170 -0.000 0.000 0.261 160 I C 0.941 176.827 176.117 -0.384 0.000 1.219 160 I CA 1.689 62.807 61.300 -0.302 0.000 1.463 160 I CB -0.613 37.115 38.000 -0.453 0.000 1.092 160 I HN 0.765 nan 8.210 nan 0.000 0.452 161 Y N -0.310 120.009 120.300 0.031 0.000 2.555 161 Y HA 0.205 4.755 4.550 0.000 0.000 0.259 161 Y C 0.690 176.602 175.900 0.019 0.000 1.179 161 Y CA -0.285 57.831 58.100 0.026 0.000 1.230 161 Y CB 0.174 38.653 38.460 0.033 0.000 1.146 161 Y HN -0.135 nan 8.280 nan 0.000 0.526 162 T N 1.479 116.095 114.554 0.104 0.000 2.861 162 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 162 T C -0.275 174.408 174.700 -0.029 0.000 1.003 162 T CA -0.902 61.229 62.100 0.051 0.000 0.977 162 T CB 1.386 70.282 68.868 0.048 0.000 0.996 162 T HN 0.244 nan 8.240 nan 0.000 0.448 163 N N 0.686 119.368 118.700 -0.030 0.000 2.776 163 N HA 0.330 5.070 4.740 -0.000 0.000 0.319 163 N C -0.160 175.205 175.510 -0.240 0.000 1.316 163 N CA -0.696 52.321 53.050 -0.054 0.000 0.890 163 N CB 0.170 38.695 38.487 0.064 0.000 1.165 163 N HN 0.522 nan 8.380 nan 0.000 0.596 164 H N -2.348 116.727 119.070 0.008 0.000 2.505 164 H HA 0.321 4.877 4.556 -0.000 0.000 0.286 164 H C -1.042 174.069 175.328 -0.362 0.000 1.072 164 H CA -0.628 55.325 56.048 -0.160 0.000 1.141 164 H CB -0.385 29.301 29.762 -0.127 0.000 1.550 164 H HN 0.396 nan 8.280 nan 0.000 0.547 165 F N 2.441 122.282 119.950 -0.182 0.000 2.427 165 F HA 0.274 4.801 4.527 -0.000 0.000 0.352 165 F C -0.254 175.501 175.800 -0.074 0.000 1.100 165 F CA -0.433 57.485 58.000 -0.136 0.000 1.191 165 F CB 0.369 39.354 39.000 -0.026 0.000 1.128 165 F HN 0.155 nan 8.300 nan 0.000 0.533 166 H N 2.722 121.446 119.070 -0.577 0.000 2.731 166 H HA 0.528 5.084 4.556 -0.000 0.000 0.368 166 H C -0.848 174.247 175.328 -0.388 0.000 1.168 166 H CA -1.325 54.539 56.048 -0.305 0.000 1.181 166 H CB 1.975 31.630 29.762 -0.179 0.000 1.743 166 H HN 0.495 nan 8.280 nan 0.000 0.547 167 T N 2.609 117.180 114.554 0.028 0.000 3.031 167 T HA 0.444 4.794 4.350 -0.000 0.000 0.305 167 T C -0.454 174.260 174.700 0.023 0.000 0.985 167 T CA -0.474 61.648 62.100 0.037 0.000 1.008 167 T CB 0.498 69.458 68.868 0.153 0.000 1.005 167 T HN 0.250 nan 8.240 nan 0.000 0.444 168 I N 3.034 123.605 120.570 0.002 0.000 2.439 168 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 168 I C -0.175 175.946 176.117 0.006 0.000 1.021 168 I CA -0.688 60.606 61.300 -0.010 0.000 1.091 168 I CB 1.680 39.659 38.000 -0.035 0.000 1.242 168 I HN 0.341 nan 8.210 nan 0.000 0.439 169 E N 5.184 125.394 120.200 0.016 0.000 2.191 169 E HA 0.460 4.810 4.350 -0.000 0.000 0.278 169 E C -0.700 175.914 176.600 0.023 0.000 0.972 169 E CA -0.448 55.966 56.400 0.023 0.000 0.804 169 E CB 2.334 32.050 29.700 0.027 0.000 1.110 169 E HN 0.562 nan 8.360 nan 0.000 0.394 170 E N 1.738 121.955 120.200 0.028 0.000 2.299 170 E HA 0.572 4.922 4.350 -0.000 0.000 0.260 170 E C -1.366 175.274 176.600 0.066 0.000 0.944 170 E CA -0.922 55.504 56.400 0.042 0.000 0.815 170 E CB 1.302 31.019 29.700 0.027 0.000 1.252 170 E HN 0.097 nan 8.360 nan 0.000 0.418 171 L N 1.502 122.783 121.223 0.097 0.000 2.528 171 L HA 0.363 4.703 4.340 -0.000 0.000 0.267 171 L C -1.572 175.368 176.870 0.118 0.000 0.961 171 L CA -0.098 54.810 54.840 0.113 0.000 0.866 171 L CB 1.992 44.133 42.059 0.136 0.000 1.248 171 L HN 0.359 nan 8.230 nan 0.000 0.404 172 S N 3.864 119.608 115.700 0.074 0.000 2.438 172 S HA 0.410 4.880 4.470 -0.000 0.000 0.316 172 S C -0.087 174.476 174.600 -0.062 0.000 1.084 172 S CA -0.306 57.851 58.200 -0.072 0.000 1.107 172 S CB 0.548 63.735 63.200 -0.023 0.000 0.981 172 S HN 0.637 nan 8.310 nan 0.000 0.466 173 Y N 1.668 121.898 120.300 -0.116 0.000 2.452 173 Y HA 0.476 5.026 4.550 0.000 0.000 0.262 173 Y C 0.297 176.131 175.900 -0.110 0.000 1.089 173 Y CA -0.865 57.185 58.100 -0.083 0.000 1.262 173 Y CB -0.611 37.818 38.460 -0.052 0.000 1.236 173 Y HN 0.409 nan 8.280 nan 0.000 0.512 174 K N 0.000 120.063 120.400 -0.562 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.062 56.287 -0.375 0.000 0.838 174 K CB 0.000 32.294 32.500 -0.344 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543