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 1vsp_1_J DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 L N -0.894 120.329 121.223 -0.000 0.000 3.291 6 L HA 0.556 4.896 4.340 -0.000 0.000 0.223 6 L C -0.051 176.819 176.870 -0.000 0.000 1.945 6 L CA -0.537 54.303 54.840 -0.000 0.000 2.049 6 L CB -0.279 41.779 42.059 -0.000 0.000 2.006 6 L HN 0.256 nan 8.230 nan 0.000 0.571 7 R N 1.073 121.573 120.500 -0.000 0.000 2.700 7 R HA 0.415 4.755 4.340 -0.000 0.000 0.377 7 R C -2.673 173.626 176.300 -0.001 0.000 1.130 7 R CA -1.448 54.652 56.100 -0.000 0.000 1.055 7 R CB -0.590 29.709 30.300 -0.000 0.000 1.387 7 R HN 0.250 nan 8.270 nan 0.000 0.580 8 P HA 0.264 nan 4.420 nan 0.000 0.304 8 P C -0.924 176.376 177.300 -0.001 0.000 1.366 8 P CA -0.500 62.600 63.100 -0.001 0.000 0.859 8 P CB 1.191 32.891 31.700 -0.001 0.000 0.961 9 N N 3.161 121.861 118.700 -0.001 0.000 2.704 9 N HA -0.132 4.608 4.740 -0.000 0.000 0.259 9 N C -1.601 173.908 175.510 -0.001 0.000 0.957 9 N CA 0.211 53.261 53.050 -0.001 0.000 0.804 9 N CB -0.510 37.976 38.487 -0.001 0.000 0.917 9 N HN 0.369 nan 8.380 nan 0.000 0.545 10 P HA 0.087 nan 4.420 nan 0.000 0.263 10 P C 0.696 177.995 177.300 -0.001 0.000 1.276 10 P CA 0.181 63.281 63.100 -0.000 0.000 0.986 10 P CB -0.030 31.670 31.700 -0.000 0.000 1.105 11 G N 2.926 111.726 108.800 -0.001 0.000 3.523 11 G HA2 0.358 4.318 3.960 -0.000 0.000 0.270 11 G HA3 0.358 4.318 3.960 -0.000 0.000 0.270 11 G C 0.415 175.315 174.900 -0.000 0.000 1.134 11 G CA 0.128 45.227 45.100 -0.001 0.000 0.825 11 G HN 0.777 nan 8.290 nan 0.000 0.534 12 A N 1.476 124.296 122.820 -0.000 0.000 1.426 12 A HA -0.165 4.155 4.320 -0.000 0.000 0.176 12 A C 0.770 178.354 177.584 0.000 0.000 1.222 12 A CA 0.497 52.534 52.037 0.000 0.000 0.603 12 A CB -1.933 17.068 19.000 0.000 0.000 1.101 12 A HN 1.545 nan 8.150 nan 0.000 0.155 13 N N 2.453 121.153 118.700 0.001 0.000 1.754 13 N HA -0.157 4.583 4.740 -0.000 0.000 0.295 13 N C 0.717 176.227 175.510 0.001 0.000 1.315 13 N CA 1.115 54.166 53.050 0.001 0.000 0.950 13 N CB -0.218 38.270 38.487 0.001 0.000 1.311 13 N HN 0.998 nan 8.380 nan 0.000 0.479 14 K N 0.262 120.663 120.400 0.001 0.000 1.692 14 K HA -0.315 4.005 4.320 -0.000 0.000 0.132 14 K C -0.416 176.184 176.600 0.001 0.000 1.028 14 K CA 1.800 58.087 56.287 0.001 0.000 0.304 14 K CB -0.714 31.787 32.500 0.001 0.000 0.686 14 K HN 0.665 nan 8.250 nan 0.000 0.815 15 R N 2.750 123.251 120.500 0.001 0.000 2.473 15 R HA -0.029 4.311 4.340 -0.000 0.000 0.315 15 R C 1.034 177.335 176.300 0.001 0.000 0.972 15 R CA 0.754 56.855 56.100 0.001 0.000 1.047 15 R CB 0.311 30.612 30.300 0.002 0.000 0.932 15 R HN 0.539 nan 8.270 nan 0.000 0.411 16 R N 1.584 122.084 120.500 0.001 0.000 2.789 16 R HA 0.041 4.381 4.340 -0.000 0.000 0.166 16 R C -0.378 175.922 176.300 0.001 0.000 0.957 16 R CA -0.370 55.731 56.100 0.001 0.000 1.084 16 R CB 0.289 30.589 30.300 0.000 0.000 1.312 16 R HN 0.324 nan 8.270 nan 0.000 0.546 17 K N 2.069 122.470 120.400 0.001 0.000 3.260 17 K HA -0.188 4.132 4.320 -0.000 0.000 0.425 17 K C 0.535 177.136 176.600 0.001 0.000 1.574 17 K CA 0.592 56.879 56.287 0.001 0.000 1.209 17 K CB 0.128 32.628 32.500 0.001 0.000 1.257 17 K HN 0.360 nan 8.250 nan 0.000 0.377 18 R N 1.241 121.741 120.500 0.001 0.000 2.240 18 R HA -0.005 4.335 4.340 -0.000 0.000 0.203 18 R C 0.563 176.865 176.300 0.003 0.000 1.011 18 R CA 0.328 56.429 56.100 0.002 0.000 1.007 18 R CB -0.204 30.096 30.300 0.001 0.000 0.911 18 R HN 0.514 nan 8.270 nan 0.000 0.468 19 V N 1.506 121.422 119.914 0.003 0.000 5.500 19 V HA -0.277 3.843 4.120 -0.000 0.000 0.218 19 V C 1.564 177.662 176.094 0.007 0.000 0.706 19 V CA 1.100 63.403 62.300 0.005 0.000 0.574 19 V CB -2.092 29.734 31.823 0.006 0.000 0.227 19 V HN 0.524 nan 8.190 nan 0.000 0.528 20 G N 0.491 109.295 108.800 0.007 0.000 2.913 20 G HA2 0.456 4.416 3.960 -0.000 0.000 0.145 20 G HA3 0.456 4.416 3.960 -0.000 0.000 0.145 20 G C 0.653 175.560 174.900 0.012 0.000 1.801 20 G CA 0.939 46.044 45.100 0.008 0.000 1.033 20 G HN 0.504 nan 8.290 nan 0.000 0.495 21 R N -2.810 117.699 120.500 0.015 0.000 3.960 21 R HA 0.514 4.854 4.340 -0.000 0.000 0.136 21 R C -0.332 175.984 176.300 0.027 0.000 0.728 21 R CA 0.335 56.449 56.100 0.023 0.000 0.486 21 R CB 0.030 30.343 30.300 0.021 0.000 1.444 21 R HN 1.423 nan 8.270 nan 0.000 0.337 22 G N 0.425 109.243 108.800 0.031 0.000 2.340 22 G HA2 0.359 4.319 3.960 -0.000 0.000 0.300 22 G HA3 0.359 4.319 3.960 -0.000 0.000 0.300 22 G C -2.252 172.669 174.900 0.035 0.000 1.488 22 G CA -0.507 44.614 45.100 0.034 0.000 0.878 22 G HN 0.286 nan 8.290 nan 0.000 0.618 23 P HA 0.409 nan 4.420 nan 0.000 0.208 23 P C 1.004 178.322 177.300 0.031 0.000 1.200 23 P CA 1.776 64.892 63.100 0.027 0.000 0.924 23 P CB -0.126 31.588 31.700 0.024 0.000 0.774 24 G N -3.363 105.462 108.800 0.041 0.000 2.349 24 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 24 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 24 G C -1.139 173.796 174.900 0.058 0.000 1.380 24 G CA 0.068 45.191 45.100 0.038 0.000 0.811 24 G HN 0.165 nan 8.290 nan 0.000 0.519 25 S N -2.664 113.059 115.700 0.038 0.000 2.979 25 S HA 0.680 5.150 4.470 -0.000 0.000 0.302 25 S C -0.083 174.521 174.600 0.007 0.000 1.250 25 S CA 0.186 58.431 58.200 0.074 0.000 1.148 25 S CB 1.060 64.410 63.200 0.250 0.000 1.409 25 S HN 1.944 nan 8.310 nan 0.000 0.517 26 G N 0.599 109.424 108.800 0.042 0.000 4.885 26 G HA2 0.450 4.410 3.960 -0.000 0.000 0.263 26 G HA3 0.450 4.410 3.960 -0.000 0.000 0.263 26 G C -0.235 174.681 174.900 0.027 0.000 1.168 26 G CA -0.144 44.953 45.100 -0.006 0.000 0.906 26 G HN 0.779 nan 8.290 nan 0.000 0.575 27 H N -2.234 116.838 119.070 0.004 0.000 3.017 27 H HA 0.567 5.123 4.556 -0.000 0.000 0.255 27 H C 1.057 176.388 175.328 0.004 0.000 0.990 27 H CA 0.395 56.446 56.048 0.004 0.000 1.205 27 H CB 0.984 30.748 29.762 0.004 0.000 1.460 27 H HN 0.507 nan 8.280 nan 0.000 0.478 28 G N 0.410 108.977 108.800 -0.389 0.000 2.498 28 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.181 28 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.181 28 G C 0.051 174.806 174.900 -0.241 0.000 1.169 28 G CA -0.293 44.690 45.100 -0.195 0.000 0.992 28 G HN 0.169 nan 8.290 nan 0.000 0.490 29 K N 0.086 120.412 120.400 -0.124 0.000 2.127 29 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 29 K C 1.144 177.674 176.600 -0.116 0.000 1.050 29 K CA 2.080 58.318 56.287 -0.081 0.000 0.929 29 K CB -0.878 31.610 32.500 -0.021 0.000 0.715 29 K HN 0.423 nan 8.250 nan 0.000 0.457 30 T N 0.467 114.893 114.554 -0.214 0.000 2.906 30 T HA 0.094 4.444 4.350 -0.000 0.000 0.329 30 T C 0.267 174.886 174.700 -0.135 0.000 1.091 30 T CA 1.133 63.127 62.100 -0.176 0.000 1.127 30 T CB 0.243 68.940 68.868 -0.284 0.000 1.035 30 T HN 0.553 nan 8.240 nan 0.000 0.547 31 A N 2.196 124.984 122.820 -0.053 0.000 2.869 31 A HA -0.178 4.142 4.320 -0.000 0.000 0.280 31 A C 1.076 178.645 177.584 -0.026 0.000 1.458 31 A CA 1.566 53.585 52.037 -0.030 0.000 0.776 31 A CB -2.372 16.607 19.000 -0.036 0.000 1.028 31 A HN 0.881 nan 8.150 nan 0.000 0.547 32 T N -2.537 112.008 114.554 -0.016 0.000 2.995 32 T HA 0.677 5.027 4.350 -0.000 0.000 0.170 32 T C 1.280 175.996 174.700 0.026 0.000 0.844 32 T CA 0.664 62.763 62.100 -0.002 0.000 1.137 32 T CB 0.335 69.197 68.868 -0.010 0.000 2.193 32 T HN 0.718 nan 8.240 nan 0.000 0.384 33 R N -0.857 119.668 120.500 0.041 0.000 2.687 33 R HA 0.351 4.691 4.340 -0.000 0.000 0.028 33 R C -0.750 175.609 176.300 0.098 0.000 0.824 33 R CA 0.505 56.650 56.100 0.074 0.000 3.308 33 R CB -0.727 29.649 30.300 0.127 0.000 0.773 33 R HN 0.973 nan 8.270 nan 0.000 0.563 34 G N 1.408 110.308 108.800 0.168 0.000 3.017 34 G HA2 0.201 4.161 3.960 -0.000 0.000 0.680 34 G HA3 0.201 4.161 3.960 -0.000 0.000 0.680 34 G C -0.533 174.543 174.900 0.292 0.000 1.179 34 G CA 0.772 45.965 45.100 0.156 0.000 1.142 34 G HN 1.102 nan 8.290 nan 0.000 0.489 35 H N -0.728 118.340 119.070 -0.004 0.000 3.562 35 H HA 0.452 5.008 4.556 -0.000 0.000 0.248 35 H C -0.091 175.235 175.328 -0.004 0.000 1.600 35 H CA -0.190 55.856 56.048 -0.004 0.000 1.379 35 H CB -0.206 29.555 29.762 -0.002 0.000 1.738 35 H HN 1.024 nan 8.280 nan 0.000 0.903 36 K N 0.485 120.565 120.400 -0.532 0.000 6.004 36 K HA 0.119 4.439 4.320 -0.000 0.000 0.832 36 K C 0.312 176.835 176.600 -0.129 0.000 1.898 36 K CA 1.090 57.137 56.287 -0.400 0.000 1.619 36 K CB -1.378 30.884 32.500 -0.396 0.000 2.304 36 K HN 1.514 nan 8.250 nan 0.000 0.279 37 G N 1.901 110.664 108.800 -0.062 0.000 3.211 37 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.202 37 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.202 37 G C -0.652 174.254 174.900 0.011 0.000 1.035 37 G CA -0.385 44.703 45.100 -0.021 0.000 0.846 37 G HN 0.355 nan 8.290 nan 0.000 0.464 38 Q N 1.040 120.869 119.800 0.049 0.000 2.357 38 Q HA 0.459 4.799 4.340 -0.000 0.000 0.266 38 Q C -0.856 175.238 176.000 0.158 0.000 1.021 38 Q CA -0.747 55.104 55.803 0.080 0.000 0.784 38 Q CB 1.770 30.556 28.738 0.079 0.000 1.243 38 Q HN -0.085 nan 8.270 nan 0.000 0.465 39 K N 2.220 122.683 120.400 0.105 0.000 2.142 39 K HA 0.265 4.585 4.320 -0.000 0.000 0.250 39 K C -0.249 176.426 176.600 0.125 0.000 1.148 39 K CA 0.077 56.444 56.287 0.132 0.000 1.040 39 K CB 0.310 32.853 32.500 0.073 0.000 1.569 39 K HN 0.486 nan 8.250 nan 0.000 0.361 40 S N 1.308 117.095 115.700 0.144 0.000 2.646 40 S HA 0.475 4.945 4.470 -0.000 0.000 0.273 40 S C -0.299 174.323 174.600 0.037 0.000 1.168 40 S CA -0.469 57.742 58.200 0.019 0.000 1.013 40 S CB 0.522 63.635 63.200 -0.145 0.000 1.098 40 S HN 0.592 nan 8.310 nan 0.000 0.544 41 R N -0.173 120.321 120.500 -0.010 0.000 1.050 41 R HA -0.122 4.218 4.340 -0.000 0.000 0.427 41 R C -1.847 174.474 176.300 0.034 0.000 1.355 41 R CA 0.471 56.578 56.100 0.011 0.000 1.110 41 R CB -1.545 28.779 30.300 0.040 0.000 3.300 41 R HN 0.674 nan 8.270 nan 0.000 0.509 42 S N 1.720 117.435 115.700 0.024 0.000 2.563 42 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 42 S C 0.884 175.491 174.600 0.012 0.000 1.155 42 S CA -0.554 57.659 58.200 0.022 0.000 0.928 42 S CB 1.842 65.057 63.200 0.024 0.000 1.107 42 S HN 0.930 nan 8.310 nan 0.000 0.462 43 G N 1.470 110.277 108.800 0.011 0.000 2.485 43 G HA2 0.046 4.006 3.960 -0.000 0.000 0.221 43 G HA3 0.046 4.006 3.960 -0.000 0.000 0.221 43 G C 0.821 175.721 174.900 -0.001 0.000 1.115 43 G CA 0.808 45.911 45.100 0.005 0.000 0.751 43 G HN 0.955 nan 8.290 nan 0.000 0.567 44 G N -0.378 108.420 108.800 -0.004 0.000 4.222 44 G HA2 0.468 4.428 3.960 -0.000 0.000 0.301 44 G HA3 0.468 4.428 3.960 -0.000 0.000 0.301 44 G C 0.277 175.164 174.900 -0.021 0.000 1.171 44 G CA -0.680 44.412 45.100 -0.014 0.000 0.937 44 G HN 0.330 nan 8.290 nan 0.000 0.557 45 L N 0.175 121.390 121.223 -0.013 0.000 4.472 45 L HA -0.278 4.062 4.340 -0.000 0.000 0.559 45 L C 1.851 178.701 176.870 -0.033 0.000 1.145 45 L CA 0.080 54.914 54.840 -0.009 0.000 0.519 45 L CB 0.501 42.556 42.059 -0.007 0.000 0.551 45 L HN 0.299 nan 8.230 nan 0.000 1.100 46 K N 2.475 122.881 120.400 0.011 0.000 2.023 46 K HA -0.244 4.076 4.320 -0.000 0.000 0.227 46 K C 0.587 176.991 176.600 -0.328 0.000 1.054 46 K CA 2.551 58.825 56.287 -0.021 0.000 0.977 46 K CB -0.178 32.548 32.500 0.377 0.000 0.733 46 K HN 0.746 nan 8.250 nan 0.000 0.451 47 D N -2.672 117.585 120.400 -0.238 0.000 2.167 47 D HA 0.054 4.694 4.640 -0.000 0.000 0.191 47 D C -2.152 174.103 176.300 -0.074 0.000 1.452 47 D CA 0.054 53.898 54.000 -0.260 0.000 1.235 47 D CB -0.356 40.123 40.800 -0.534 0.000 2.541 47 D HN 0.221 nan 8.370 nan 0.000 0.275 48 P HA 0.445 nan 4.420 nan 0.000 0.228 48 P C -0.132 177.373 177.300 0.341 0.000 1.714 48 P CA -0.296 62.962 63.100 0.263 0.000 1.253 48 P CB 1.265 33.137 31.700 0.287 0.000 1.486 49 R N 1.901 122.603 120.500 0.337 0.000 2.615 49 R HA 0.423 4.763 4.340 -0.000 0.000 0.178 49 R C 0.232 176.759 176.300 0.379 0.000 0.958 49 R CA -0.820 55.449 56.100 0.282 0.000 1.275 49 R CB 0.248 30.641 30.300 0.155 0.000 1.207 49 R HN 0.120 nan 8.270 nan 0.000 0.535 50 R N 0.994 121.639 120.500 0.242 0.000 3.070 50 R HA 0.129 4.469 4.340 -0.000 0.000 0.252 50 R C -0.149 176.244 176.300 0.155 0.000 1.370 50 R CA -0.301 55.865 56.100 0.110 0.000 1.482 50 R CB 0.008 30.331 30.300 0.039 0.000 1.220 50 R HN 0.643 nan 8.270 nan 0.000 0.622 51 F N -0.761 119.187 119.950 -0.004 0.000 2.717 51 F HA 0.383 4.910 4.527 -0.000 0.000 0.295 51 F C 0.972 176.771 175.800 -0.002 0.000 1.117 51 F CA -0.661 57.337 58.000 -0.003 0.000 1.361 51 F CB -0.184 38.814 39.000 -0.004 0.000 1.112 51 F HN 0.068 nan 8.300 nan 0.000 0.594 52 E N 1.733 121.575 120.200 -0.598 0.000 4.390 52 E HA 0.059 4.409 4.350 -0.000 0.000 0.579 52 E C 2.164 178.658 176.600 -0.177 0.000 0.443 52 E CA 1.247 57.384 56.400 -0.437 0.000 3.898 52 E CB -1.150 28.287 29.700 -0.439 0.000 2.141 52 E HN 0.320 nan 8.360 nan 0.000 0.302 53 G N 0.190 108.907 108.800 -0.138 0.000 5.260 53 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.276 53 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.276 53 G C 0.952 175.819 174.900 -0.055 0.000 1.357 53 G CA 1.425 46.480 45.100 -0.075 0.000 1.008 53 G HN 1.341 nan 8.290 nan 0.000 0.777 54 G N 0.144 108.919 108.800 -0.041 0.000 2.314 54 G HA2 0.052 4.012 3.960 -0.000 0.000 0.292 54 G HA3 0.052 4.012 3.960 -0.000 0.000 0.292 54 G C 0.389 175.280 174.900 -0.015 0.000 1.059 54 G CA 1.530 46.617 45.100 -0.021 0.000 0.982 54 G HN 2.169 nan 8.290 nan 0.000 0.505 55 R N -1.580 118.912 120.500 -0.012 0.000 2.430 55 R HA 0.419 4.759 4.340 -0.000 0.000 0.325 55 R C 1.080 177.377 176.300 -0.005 0.000 1.048 55 R CA 0.673 56.768 56.100 -0.009 0.000 1.183 55 R CB -0.784 29.508 30.300 -0.014 0.000 1.406 55 R HN 1.481 nan 8.270 nan 0.000 0.694 56 S N -1.346 114.354 115.700 -0.000 0.000 3.143 56 S HA -0.327 4.143 4.470 -0.000 0.000 0.291 56 S C 0.727 175.329 174.600 0.002 0.000 1.294 56 S CA 1.727 59.929 58.200 0.003 0.000 1.115 56 S CB -2.331 60.870 63.200 0.002 0.000 1.318 56 S HN 1.008 nan 8.310 nan 0.000 0.685 57 T N 1.396 115.948 114.554 -0.002 0.000 3.290 57 T HA -0.220 4.130 4.350 -0.000 0.000 0.422 57 T C 0.664 175.363 174.700 -0.002 0.000 0.771 57 T CA 2.166 64.263 62.100 -0.004 0.000 2.100 57 T CB -2.515 66.353 68.868 -0.000 0.000 1.676 57 T HN 2.096 nan 8.240 nan 0.000 0.613 58 T N -0.105 114.447 114.554 -0.004 0.000 3.799 58 T HA -0.237 4.113 4.350 -0.000 0.000 0.358 58 T C 0.476 175.176 174.700 0.000 0.000 0.759 58 T CA 0.988 63.086 62.100 -0.002 0.000 1.869 58 T CB -1.233 67.632 68.868 -0.004 0.000 1.837 58 T HN 0.677 nan 8.240 nan 0.000 0.762 59 L N -0.323 120.902 121.223 0.002 0.000 3.110 59 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 59 L C 1.092 177.964 176.870 0.003 0.000 1.257 59 L CA 0.001 54.844 54.840 0.004 0.000 1.038 59 L CB 0.113 42.176 42.059 0.008 0.000 1.395 59 L HN 0.335 nan 8.230 nan 0.000 0.566 60 M N -1.161 118.440 119.600 0.002 0.000 2.729 60 M HA 0.318 4.798 4.480 -0.000 0.000 0.229 60 M C 0.926 177.226 176.300 0.001 0.000 1.280 60 M CA 0.031 55.332 55.300 0.001 0.000 1.012 60 M CB -0.751 31.849 32.600 0.000 0.000 1.603 60 M HN 0.069 nan 8.290 nan 0.000 0.452 61 R N 1.314 121.814 120.500 0.001 0.000 0.931 61 R HA 0.836 5.176 4.340 -0.000 0.000 0.071 61 R C -0.042 176.258 176.300 0.000 0.000 0.967 61 R CA -0.343 55.757 56.100 0.000 0.000 2.105 61 R CB -0.684 29.616 30.300 0.001 0.000 0.777 61 R HN 0.342 nan 8.270 nan 0.000 0.745 62 L N -4.022 117.201 121.223 0.000 0.000 3.285 62 L HA 0.402 4.742 4.340 -0.000 0.000 0.232 62 L C -3.059 173.811 176.870 -0.001 0.000 0.996 62 L CA -1.926 52.914 54.840 -0.000 0.000 1.046 62 L CB -0.769 41.289 42.059 -0.001 0.000 1.549 62 L HN 0.665 nan 8.230 nan 0.000 0.427 63 P HA 0.360 nan 4.420 nan 0.000 0.276 63 P C -0.210 177.088 177.300 -0.003 0.000 1.243 63 P CA -0.200 62.899 63.100 -0.002 0.000 0.768 63 P CB 2.215 33.914 31.700 -0.002 0.000 0.856 64 K N 2.558 122.956 120.400 -0.003 0.000 2.286 64 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 64 K C 0.780 177.377 176.600 -0.006 0.000 1.078 64 K CA -0.179 56.105 56.287 -0.005 0.000 0.957 64 K CB 0.369 32.866 32.500 -0.005 0.000 1.018 64 K HN 0.299 nan 8.250 nan 0.000 0.484 65 R N 0.989 121.485 120.500 -0.006 0.000 2.473 65 R HA -0.013 4.327 4.340 -0.000 0.000 0.315 65 R C 0.066 176.362 176.300 -0.007 0.000 0.972 65 R CA 0.247 56.342 56.100 -0.008 0.000 1.047 65 R CB 0.523 30.818 30.300 -0.008 0.000 0.932 65 R HN 0.309 nan 8.270 nan 0.000 0.411 66 G N 4.531 113.326 108.800 -0.009 0.000 4.420 66 G HA2 0.211 4.171 3.960 -0.000 0.000 0.299 66 G HA3 0.211 4.171 3.960 -0.000 0.000 0.299 66 G C 0.473 175.367 174.900 -0.010 0.000 1.343 66 G CA -0.453 44.642 45.100 -0.008 0.000 1.272 66 G HN 0.615 nan 8.290 nan 0.000 0.610 67 M N -0.555 119.039 119.600 -0.010 0.000 3.200 67 M HA 0.543 5.023 4.480 -0.000 0.000 0.335 67 M C -0.533 175.761 176.300 -0.010 0.000 1.446 67 M CA -0.861 54.433 55.300 -0.011 0.000 0.691 67 M CB 0.489 33.081 32.600 -0.014 0.000 1.409 67 M HN 0.169 nan 8.290 nan 0.000 0.488 68 Q N -0.670 119.125 119.800 -0.008 0.000 2.780 68 Q HA 0.594 4.934 4.340 -0.000 0.000 0.339 68 Q C 0.044 176.041 176.000 -0.006 0.000 0.746 68 Q CA -0.182 55.616 55.803 -0.007 0.000 0.898 68 Q CB -0.817 27.918 28.738 -0.006 0.000 1.293 68 Q HN 0.571 nan 8.270 nan 0.000 0.501 69 G N 0.518 109.315 108.800 -0.006 0.000 2.334 69 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.279 69 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.279 69 G C -0.013 174.883 174.900 -0.005 0.000 0.918 69 G CA 1.198 46.295 45.100 -0.005 0.000 1.314 69 G HN 0.662 nan 8.290 nan 0.000 0.463 70 Q N -0.423 119.374 119.800 -0.005 0.000 2.497 70 Q HA 0.675 5.015 4.340 -0.000 0.000 0.180 70 Q C 1.855 177.852 176.000 -0.005 0.000 0.778 70 Q CA 1.903 57.702 55.803 -0.006 0.000 0.803 70 Q CB 0.481 29.216 28.738 -0.006 0.000 1.129 70 Q HN 1.112 nan 8.270 nan 0.000 0.597 71 V N -1.508 118.403 119.914 -0.006 0.000 4.836 71 V HA 0.148 4.268 4.120 -0.000 0.000 0.136 71 V C -1.548 174.543 176.094 -0.006 0.000 1.326 71 V CA 0.659 62.956 62.300 -0.005 0.000 0.878 71 V CB -1.030 30.790 31.823 -0.005 0.000 0.985 71 V HN 0.499 nan 8.190 nan 0.000 0.644 72 P HA 0.591 nan 4.420 nan 0.000 0.213 72 P C 0.683 177.978 177.300 -0.008 0.000 1.156 72 P CA 1.639 64.734 63.100 -0.007 0.000 0.884 72 P CB 0.021 31.717 31.700 -0.007 0.000 0.774 73 G N -1.333 107.462 108.800 -0.008 0.000 3.198 73 G HA2 0.543 4.503 3.960 -0.000 0.000 0.166 73 G HA3 0.543 4.503 3.960 -0.000 0.000 0.166 73 G C -1.299 173.596 174.900 -0.010 0.000 1.134 73 G CA -0.396 44.698 45.100 -0.009 0.000 0.941 73 G HN 0.238 nan 8.290 nan 0.000 0.639 74 E N -1.223 118.970 120.200 -0.011 0.000 2.415 74 E HA 0.559 4.909 4.350 -0.000 0.000 0.255 74 E C -0.769 175.824 176.600 -0.012 0.000 0.936 74 E CA -0.885 55.508 56.400 -0.011 0.000 0.876 74 E CB 1.367 31.060 29.700 -0.011 0.000 1.696 74 E HN 0.475 nan 8.360 nan 0.000 0.435 75 I N 0.909 121.471 120.570 -0.012 0.000 2.696 75 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 75 I C -0.489 175.621 176.117 -0.012 0.000 1.129 75 I CA 0.054 61.347 61.300 -0.012 0.000 1.410 75 I CB 0.319 38.312 38.000 -0.013 0.000 1.399 75 I HN 0.364 nan 8.210 nan 0.000 0.579 76 K N 7.811 128.202 120.400 -0.014 0.000 2.621 76 K HA 0.452 4.772 4.320 -0.000 0.000 0.233 76 K C -1.415 175.173 176.600 -0.021 0.000 0.972 76 K CA -0.636 55.638 56.287 -0.022 0.000 0.988 76 K CB 0.677 33.157 32.500 -0.033 0.000 1.187 76 K HN 0.611 nan 8.250 nan 0.000 0.471 77 R N 4.102 124.601 120.500 -0.002 0.000 2.483 77 R HA 0.305 4.645 4.340 -0.000 0.000 0.303 77 R C -2.537 173.772 176.300 0.015 0.000 0.987 77 R CA -1.933 54.183 56.100 0.026 0.000 0.881 77 R CB 1.484 31.851 30.300 0.111 0.000 1.177 77 R HN 0.499 nan 8.270 nan 0.000 0.451 78 P HA -0.161 nan 4.420 nan 0.000 0.266 78 P C -0.243 177.032 177.300 -0.041 0.000 1.162 78 P CA 0.045 63.053 63.100 -0.153 0.000 0.758 78 P CB 0.500 32.009 31.700 -0.319 0.000 0.774 79 R N 2.355 122.840 120.500 -0.025 0.000 3.209 79 R HA -0.156 4.184 4.340 -0.000 0.000 0.307 79 R C -0.954 175.342 176.300 -0.007 0.000 0.723 79 R CA 0.875 56.979 56.100 0.006 0.000 1.087 79 R CB -1.509 28.790 30.300 -0.002 0.000 0.904 79 R HN 0.306 nan 8.270 nan 0.000 0.383 80 Y N 3.577 123.869 120.300 -0.014 0.000 2.367 80 Y HA 0.307 4.857 4.550 -0.000 0.000 0.342 80 Y C 0.604 176.498 175.900 -0.011 0.000 0.979 80 Y CA 0.114 58.206 58.100 -0.012 0.000 1.161 80 Y CB 1.054 39.507 38.460 -0.012 0.000 1.155 80 Y HN 0.697 nan 8.280 nan 0.000 0.503 81 Q N 1.880 121.770 119.800 0.149 0.000 2.983 81 Q HA 0.780 5.120 4.340 -0.000 0.000 0.366 81 Q C -0.750 175.301 176.000 0.085 0.000 0.772 81 Q CA -0.484 55.377 55.803 0.098 0.000 0.857 81 Q CB 2.132 30.894 28.738 0.040 0.000 1.286 81 Q HN 0.750 nan 8.270 nan 0.000 0.489 82 G N -0.693 108.138 108.800 0.052 0.000 2.896 82 G HA2 0.682 4.642 3.960 -0.000 0.000 0.247 82 G HA3 0.682 4.642 3.960 -0.000 0.000 0.247 82 G C -1.558 173.363 174.900 0.035 0.000 1.187 82 G CA 0.168 45.297 45.100 0.049 0.000 0.837 82 G HN 0.940 nan 8.290 nan 0.000 0.559 83 V N -0.655 119.279 119.914 0.034 0.000 3.143 83 V HA 0.599 4.719 4.120 -0.000 0.000 0.264 83 V C -2.140 173.968 176.094 0.024 0.000 1.874 83 V CA -0.035 62.280 62.300 0.025 0.000 0.968 83 V CB 1.702 33.539 31.823 0.023 0.000 1.351 83 V HN 1.582 nan 8.190 nan 0.000 0.459 84 N N 2.013 120.722 118.700 0.015 0.000 2.405 84 N HA 0.631 5.371 4.740 -0.000 0.000 0.285 84 N C 0.283 175.795 175.510 0.004 0.000 1.262 84 N CA -0.284 52.773 53.050 0.012 0.000 0.773 84 N CB 1.728 40.222 38.487 0.010 0.000 1.490 84 N HN 0.872 nan 8.380 nan 0.000 0.486 85 L N -0.739 120.485 121.223 0.002 0.000 2.477 85 L HA 0.415 4.755 4.340 -0.000 0.000 0.220 85 L C 0.770 177.634 176.870 -0.009 0.000 1.106 85 L CA 1.188 56.024 54.840 -0.007 0.000 0.851 85 L CB -1.252 40.804 42.059 -0.006 0.000 0.994 85 L HN 0.507 nan 8.230 nan 0.000 0.462 86 K N 0.795 121.194 120.400 -0.003 0.000 2.418 86 K HA 0.009 4.329 4.320 -0.000 0.000 0.195 86 K C 1.276 177.876 176.600 -0.000 0.000 1.035 86 K CA 0.464 56.751 56.287 -0.000 0.000 1.003 86 K CB 0.136 32.639 32.500 0.004 0.000 0.793 86 K HN 0.411 nan 8.250 nan 0.000 0.494 87 D N 0.466 120.864 120.400 -0.003 0.000 2.162 87 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 87 D C 1.387 177.682 176.300 -0.009 0.000 0.967 87 D CA 0.812 54.811 54.000 -0.002 0.000 0.840 87 D CB 0.347 41.146 40.800 -0.001 0.000 0.972 87 D HN 0.066 nan 8.370 nan 0.000 0.482 88 L N -0.438 120.767 121.223 -0.029 0.000 3.016 88 L HA 0.410 4.750 4.340 -0.000 0.000 0.267 88 L C 1.643 178.468 176.870 -0.076 0.000 1.182 88 L CA 0.156 54.959 54.840 -0.062 0.000 0.997 88 L CB 0.203 42.195 42.059 -0.112 0.000 1.354 88 L HN -0.159 nan 8.230 nan 0.000 0.569 89 A N 0.390 123.186 122.820 -0.039 0.000 2.038 89 A HA -0.362 3.958 4.320 -0.000 0.000 0.224 89 A C 2.238 179.816 177.584 -0.010 0.000 1.190 89 A CA 2.173 54.194 52.037 -0.026 0.000 0.668 89 A CB -0.725 18.272 19.000 -0.005 0.000 0.820 89 A HN 0.662 nan 8.150 nan 0.000 0.474 90 R N -0.626 119.885 120.500 0.019 0.000 2.401 90 R HA -0.231 4.109 4.340 -0.000 0.000 0.210 90 R C 1.076 177.480 176.300 0.174 0.000 1.054 90 R CA 2.741 58.906 56.100 0.108 0.000 0.789 90 R CB -0.640 29.767 30.300 0.178 0.000 0.869 90 R HN 0.777 nan 8.270 nan 0.000 0.406 91 F N -2.941 117.011 119.950 0.003 0.000 3.064 91 F HA 0.557 5.084 4.527 -0.000 0.000 0.353 91 F C 0.993 176.795 175.800 0.003 0.000 1.393 91 F CA -0.220 57.781 58.000 0.002 0.000 1.080 91 F CB 0.504 39.505 39.000 0.002 0.000 1.619 91 F HN 0.337 nan 8.300 nan 0.000 0.465 92 E N -1.339 118.825 120.200 -0.060 0.000 3.760 92 E HA 0.353 4.703 4.350 -0.000 0.000 0.260 92 E C 1.464 178.076 176.600 0.020 0.000 1.261 92 E CA 0.702 56.987 56.400 -0.192 0.000 1.765 92 E CB 0.314 29.986 29.700 -0.047 0.000 1.932 92 E HN 1.130 nan 8.360 nan 0.000 0.787 93 G N 1.256 110.164 108.800 0.181 0.000 2.779 93 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.230 93 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.230 93 G C 0.863 175.806 174.900 0.071 0.000 1.243 93 G CA 1.244 46.444 45.100 0.167 0.000 0.769 93 G HN 0.479 nan 8.290 nan 0.000 0.516 94 E N -1.623 118.592 120.200 0.026 0.000 1.947 94 E HA 0.135 4.485 4.350 -0.000 0.000 0.185 94 E C 0.927 177.508 176.600 -0.030 0.000 0.897 94 E CA 0.946 57.347 56.400 0.002 0.000 1.263 94 E CB 0.064 29.774 29.700 0.018 0.000 3.058 94 E HN 1.699 nan 8.360 nan 0.000 0.782 95 V N 0.967 120.837 119.914 -0.073 0.000 5.825 95 V HA -0.236 3.884 4.120 -0.000 0.000 0.234 95 V C -0.118 175.950 176.094 -0.044 0.000 0.670 95 V CA 1.522 63.764 62.300 -0.097 0.000 0.559 95 V CB -3.042 28.717 31.823 -0.106 0.000 0.240 95 V HN 0.397 nan 8.190 nan 0.000 0.545 96 T N 1.303 115.842 114.554 -0.025 0.000 2.817 96 T HA 0.615 4.965 4.350 -0.000 0.000 0.293 96 T C -0.925 173.779 174.700 0.006 0.000 0.964 96 T CA -1.437 60.663 62.100 0.000 0.000 1.085 96 T CB 1.583 70.457 68.868 0.010 0.000 0.921 96 T HN 0.425 nan 8.240 nan 0.000 0.502 97 P HA -0.043 nan 4.420 nan 0.000 0.235 97 P C 0.445 177.753 177.300 0.014 0.000 1.166 97 P CA 1.046 64.164 63.100 0.030 0.000 0.760 97 P CB 0.072 31.820 31.700 0.080 0.000 0.815 98 E N -2.849 117.359 120.200 0.013 0.000 2.661 98 E HA 0.042 4.392 4.350 -0.000 0.000 0.202 98 E C 1.425 178.035 176.600 0.017 0.000 0.911 98 E CA -0.202 56.205 56.400 0.011 0.000 1.581 98 E CB -0.797 28.910 29.700 0.012 0.000 1.667 98 E HN 0.033 nan 8.360 nan 0.000 0.911 99 L N 1.646 122.881 121.223 0.020 0.000 2.089 99 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 99 L C 0.397 177.287 176.870 0.033 0.000 1.079 99 L CA 1.609 56.470 54.840 0.035 0.000 0.758 99 L CB -0.043 42.037 42.059 0.036 0.000 0.891 99 L HN -0.060 nan 8.230 nan 0.000 0.433 100 L N -1.265 119.961 121.223 0.006 0.000 2.334 100 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 100 L C 1.401 178.272 176.870 0.003 0.000 1.020 100 L CA 0.343 55.181 54.840 -0.002 0.000 0.812 100 L CB 1.065 43.100 42.059 -0.039 0.000 1.264 100 L HN 0.181 nan 8.230 nan 0.000 0.439 101 V N 0.118 120.036 119.914 0.006 0.000 0.441 101 V HA -0.380 3.740 4.120 -0.000 0.000 0.092 101 V C 1.968 178.067 176.094 0.008 0.000 2.557 101 V CA 1.835 64.138 62.300 0.005 0.000 3.721 101 V CB -1.170 30.651 31.823 -0.003 0.000 0.992 101 V HN 1.017 nan 8.190 nan 0.000 1.042 102 R N 3.178 123.683 120.500 0.008 0.000 2.148 102 R HA 0.317 4.657 4.340 -0.000 0.000 0.227 102 R C 0.836 177.146 176.300 0.017 0.000 1.103 102 R CA 1.840 57.946 56.100 0.011 0.000 0.983 102 R CB -0.386 29.920 30.300 0.010 0.000 0.874 102 R HN 1.902 nan 8.270 nan 0.000 0.451 103 A N -0.350 122.484 122.820 0.022 0.000 2.545 103 A HA 0.594 4.914 4.320 -0.000 0.000 0.300 103 A C 0.102 177.707 177.584 0.034 0.000 1.252 103 A CA 0.043 52.098 52.037 0.030 0.000 0.753 103 A CB 0.945 19.968 19.000 0.039 0.000 1.144 103 A HN 0.495 nan 8.150 nan 0.000 0.457 104 G N 0.971 109.788 108.800 0.028 0.000 1.844 104 G HA2 0.141 4.101 3.960 -0.000 0.000 0.177 104 G HA3 0.141 4.101 3.960 -0.000 0.000 0.177 104 G C -0.874 174.039 174.900 0.022 0.000 1.010 104 G CA -0.131 44.987 45.100 0.030 0.000 1.257 104 G HN 0.865 nan 8.290 nan 0.000 0.428 105 L N 1.559 122.793 121.223 0.018 0.000 2.365 105 L HA 0.900 5.240 4.340 -0.000 0.000 0.267 105 L C 0.975 177.851 176.870 0.009 0.000 1.033 105 L CA -0.639 54.209 54.840 0.013 0.000 0.802 105 L CB 1.059 43.126 42.059 0.012 0.000 1.267 105 L HN 0.850 nan 8.230 nan 0.000 0.457 106 L N 0.238 121.465 121.223 0.008 0.000 0.786 106 L HA -0.281 4.059 4.340 -0.000 0.000 0.360 106 L C 0.076 176.948 176.870 0.004 0.000 1.005 106 L CA 0.266 55.109 54.840 0.006 0.000 1.217 106 L CB -0.297 41.764 42.059 0.004 0.000 0.052 106 L HN 0.708 nan 8.230 nan 0.000 0.160 107 K N 2.813 123.215 120.400 0.004 0.000 2.836 107 K HA 0.433 4.753 4.320 -0.000 0.000 0.300 107 K C -0.051 176.547 176.600 -0.003 0.000 1.004 107 K CA -0.050 56.238 56.287 0.003 0.000 1.140 107 K CB 0.392 32.895 32.500 0.006 0.000 1.458 107 K HN 0.382 nan 8.250 nan 0.000 0.550 108 K N -0.667 119.733 120.400 0.001 0.000 2.274 108 K HA 0.305 4.625 4.320 -0.000 0.000 0.255 108 K C -0.101 176.490 176.600 -0.015 0.000 1.005 108 K CA 0.783 57.071 56.287 0.002 0.000 0.864 108 K CB -0.165 32.346 32.500 0.019 0.000 1.013 108 K HN 0.687 nan 8.250 nan 0.000 0.519 109 G N 0.124 108.914 108.800 -0.017 0.000 2.289 109 G HA2 0.213 4.173 3.960 -0.000 0.000 0.315 109 G HA3 0.213 4.173 3.960 -0.000 0.000 0.315 109 G C -1.287 173.539 174.900 -0.123 0.000 1.587 109 G CA -0.615 44.439 45.100 -0.077 0.000 0.949 109 G HN 0.508 nan 8.290 nan 0.000 0.626 110 Y N 1.195 121.321 120.300 -0.291 0.000 2.481 110 Y HA 0.335 4.885 4.550 0.000 0.000 0.258 110 Y C 1.496 177.151 175.900 -0.409 0.000 1.103 110 Y CA 0.356 58.270 58.100 -0.309 0.000 1.287 110 Y CB 0.826 39.187 38.460 -0.164 0.000 1.108 110 Y HN 0.319 nan 8.280 nan 0.000 0.529 111 R N 0.915 121.244 120.500 -0.286 0.000 2.513 111 R HA 0.305 4.645 4.340 -0.000 0.000 0.283 111 R C -1.800 174.324 176.300 -0.294 0.000 1.535 111 R CA -0.583 55.306 56.100 -0.352 0.000 1.315 111 R CB 0.858 30.740 30.300 -0.696 0.000 1.163 111 R HN 0.001 nan 8.270 nan 0.000 0.573 112 L N 2.544 123.646 121.223 -0.201 0.000 2.260 112 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 112 L C 0.535 177.395 176.870 -0.017 0.000 1.057 112 L CA 0.213 55.002 54.840 -0.085 0.000 0.811 112 L CB 0.823 42.860 42.059 -0.037 0.000 1.184 112 L HN 0.183 nan 8.230 nan 0.000 0.429 113 K N 5.364 125.764 120.400 -0.000 0.000 2.240 113 K HA 0.532 4.852 4.320 -0.000 0.000 0.271 113 K C -0.371 176.270 176.600 0.070 0.000 1.018 113 K CA -0.564 55.745 56.287 0.037 0.000 0.874 113 K CB 0.831 33.374 32.500 0.071 0.000 1.098 113 K HN 0.645 nan 8.250 nan 0.000 0.458 114 I N 4.014 124.649 120.570 0.108 0.000 2.577 114 I HA 0.525 4.695 4.170 -0.000 0.000 0.300 114 I C -0.098 176.072 176.117 0.090 0.000 0.990 114 I CA -0.701 60.662 61.300 0.105 0.000 1.283 114 I CB 0.712 38.795 38.000 0.138 0.000 1.411 114 I HN 0.846 nan 8.210 nan 0.000 0.515 115 L N 2.174 123.434 121.223 0.062 0.000 2.409 115 L HA 0.820 5.160 4.340 -0.000 0.000 0.307 115 L C 0.117 177.006 176.870 0.032 0.000 0.653 115 L CA -0.318 54.551 54.840 0.049 0.000 1.165 115 L CB 0.050 42.139 42.059 0.050 0.000 1.695 115 L HN 1.086 nan 8.230 nan 0.000 0.335 116 G N -0.665 108.152 108.800 0.027 0.000 2.456 116 G HA2 0.022 3.982 3.960 -0.000 0.000 0.204 116 G HA3 0.022 3.982 3.960 -0.000 0.000 0.204 116 G C -0.382 174.527 174.900 0.016 0.000 1.193 116 G CA 0.374 45.486 45.100 0.019 0.000 1.220 116 G HN 0.967 nan 8.290 nan 0.000 0.565 117 E N -1.539 118.668 120.200 0.012 0.000 3.750 117 E HA 0.422 4.772 4.350 -0.000 0.000 0.201 117 E C 1.502 178.106 176.600 0.007 0.000 1.214 117 E CA 0.154 56.559 56.400 0.009 0.000 0.812 117 E CB 0.074 29.779 29.700 0.009 0.000 3.152 117 E HN 1.736 nan 8.360 nan 0.000 0.575 118 G N 2.177 110.980 108.800 0.005 0.000 2.561 118 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.451 118 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.451 118 G C 0.172 175.073 174.900 0.002 0.000 1.381 118 G CA 1.413 46.515 45.100 0.003 0.000 0.942 118 G HN 0.632 nan 8.290 nan 0.000 0.518 119 E N -2.348 117.851 120.200 -0.001 0.000 3.180 119 E HA 0.447 4.797 4.350 -0.000 0.000 0.144 119 E C 0.276 176.873 176.600 -0.005 0.000 0.960 119 E CA 0.363 56.761 56.400 -0.003 0.000 1.536 119 E CB -0.947 28.752 29.700 -0.001 0.000 1.022 119 E HN 1.338 nan 8.360 nan 0.000 0.350 120 A N 1.799 124.615 122.820 -0.007 0.000 2.267 120 A HA 0.393 4.713 4.320 -0.000 0.000 0.276 120 A C 0.226 177.803 177.584 -0.012 0.000 1.336 120 A CA -0.238 51.794 52.037 -0.008 0.000 0.815 120 A CB 0.147 19.140 19.000 -0.011 0.000 1.256 120 A HN 0.273 nan 8.150 nan 0.000 0.512 121 K N 1.059 121.451 120.400 -0.013 0.000 2.351 121 K HA 0.387 4.707 4.320 -0.000 0.000 0.287 121 K C -2.625 173.960 176.600 -0.026 0.000 1.068 121 K CA -0.961 55.317 56.287 -0.015 0.000 0.998 121 K CB -0.612 31.883 32.500 -0.008 0.000 0.968 121 K HN 0.368 nan 8.250 nan 0.000 0.464 122 P HA 0.550 nan 4.420 nan 0.000 0.292 122 P C -1.300 175.979 177.300 -0.036 0.000 1.283 122 P CA -0.885 62.194 63.100 -0.034 0.000 0.835 122 P CB 1.239 32.919 31.700 -0.035 0.000 1.017 123 L N 1.322 122.520 121.223 -0.042 0.000 2.830 123 L HA 0.201 4.541 4.340 -0.000 0.000 0.259 123 L C -0.483 176.361 176.870 -0.043 0.000 0.926 123 L CA -0.394 54.422 54.840 -0.040 0.000 0.993 123 L CB 1.356 43.398 42.059 -0.029 0.000 1.589 123 L HN 0.301 nan 8.230 nan 0.000 0.460 124 K N 2.281 122.653 120.400 -0.048 0.000 4.581 124 K HA -0.167 4.153 4.320 -0.000 0.000 0.265 124 K C -0.271 176.309 176.600 -0.032 0.000 0.691 124 K CA 0.847 57.107 56.287 -0.045 0.000 0.578 124 K CB -0.856 31.623 32.500 -0.035 0.000 2.166 124 K HN 0.353 nan 8.250 nan 0.000 0.385 125 V N 2.165 122.060 119.914 -0.032 0.000 2.432 125 V HA 0.152 4.272 4.120 -0.000 0.000 0.275 125 V C 0.296 176.401 176.094 0.017 0.000 1.043 125 V CA -0.752 61.541 62.300 -0.013 0.000 0.925 125 V CB 1.290 33.105 31.823 -0.014 0.000 0.985 125 V HN 0.216 nan 8.190 nan 0.000 0.466 126 V N 6.982 126.913 119.914 0.029 0.000 2.715 126 V HA 0.680 4.800 4.120 -0.000 0.000 0.299 126 V C 0.651 176.817 176.094 0.119 0.000 1.054 126 V CA 0.622 62.953 62.300 0.051 0.000 1.077 126 V CB 0.761 32.599 31.823 0.024 0.000 0.972 126 V HN 1.232 nan 8.190 nan 0.000 0.484 127 A N 2.607 125.523 122.820 0.161 0.000 2.587 127 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 127 A C -0.079 177.546 177.584 0.069 0.000 1.087 127 A CA -0.539 51.643 52.037 0.241 0.000 0.692 127 A CB 1.244 20.477 19.000 0.389 0.000 1.291 127 A HN 0.916 nan 8.150 nan 0.000 0.407 128 H N -0.005 119.001 119.070 -0.107 0.000 2.755 128 H HA 0.524 5.080 4.556 -0.000 0.000 0.273 128 H C 0.191 175.308 175.328 -0.351 0.000 1.055 128 H CA 0.827 56.754 56.048 -0.201 0.000 1.191 128 H CB 0.994 30.657 29.762 -0.165 0.000 1.536 128 H HN 0.980 nan 8.280 nan 0.000 0.529 129 A N 1.110 123.713 122.820 -0.363 0.000 2.483 129 A HA 0.376 4.696 4.320 -0.000 0.000 0.315 129 A C -1.411 175.953 177.584 -0.368 0.000 1.027 129 A CA -0.764 50.965 52.037 -0.513 0.000 0.996 129 A CB -0.310 18.557 19.000 -0.221 0.000 1.288 129 A HN 0.096 nan 8.150 nan 0.000 0.371 130 F N 0.841 120.810 119.950 0.032 0.000 2.410 130 F HA 0.877 5.404 4.527 0.000 0.000 0.324 130 F C 1.074 176.892 175.800 0.030 0.000 1.093 130 F CA -1.091 56.925 58.000 0.026 0.000 1.028 130 F CB 1.185 40.193 39.000 0.013 0.000 1.309 130 F HN 0.479 nan 8.300 nan 0.000 0.499 131 S N -0.376 115.467 115.700 0.239 0.000 2.500 131 S HA 0.245 4.715 4.470 -0.000 0.000 0.301 131 S C 0.759 175.431 174.600 0.121 0.000 1.092 131 S CA -0.813 57.471 58.200 0.141 0.000 1.030 131 S CB 1.422 64.678 63.200 0.094 0.000 1.031 131 S HN 0.752 nan 8.310 nan 0.000 0.483 132 K N 2.573 123.028 120.400 0.093 0.000 2.160 132 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 132 K C 1.776 178.398 176.600 0.036 0.000 1.047 132 K CA 1.917 58.241 56.287 0.063 0.000 0.930 132 K CB -0.308 32.223 32.500 0.050 0.000 0.720 132 K HN 0.606 nan 8.250 nan 0.000 0.450 133 S N 0.631 116.352 115.700 0.036 0.000 2.359 133 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 133 S C 2.050 176.657 174.600 0.011 0.000 1.039 133 S CA 1.447 59.660 58.200 0.021 0.000 1.042 133 S CB -0.469 62.745 63.200 0.024 0.000 0.915 133 S HN 0.573 nan 8.310 nan 0.000 0.439 134 A N 2.175 125.005 122.820 0.017 0.000 1.917 134 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 134 A C 2.092 179.651 177.584 -0.040 0.000 1.182 134 A CA 1.486 53.518 52.037 -0.009 0.000 0.633 134 A CB -0.894 18.108 19.000 0.004 0.000 0.819 134 A HN 0.431 nan 8.150 nan 0.000 0.448 135 L N -0.217 120.986 121.223 -0.033 0.000 2.021 135 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 135 L C 2.154 178.999 176.870 -0.042 0.000 1.074 135 L CA 3.002 57.811 54.840 -0.052 0.000 0.760 135 L CB -1.120 40.931 42.059 -0.013 0.000 0.889 135 L HN 0.552 nan 8.230 nan 0.000 0.433 136 E N -0.543 119.644 120.200 -0.021 0.000 2.216 136 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 136 E C 1.963 178.550 176.600 -0.022 0.000 0.988 136 E CA 0.561 56.950 56.400 -0.018 0.000 0.834 136 E CB 0.136 29.832 29.700 -0.008 0.000 0.772 136 E HN 0.281 nan 8.360 nan 0.000 0.479 137 K N -0.336 120.050 120.400 -0.023 0.000 2.439 137 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 137 K C 0.132 176.710 176.600 -0.035 0.000 1.041 137 K CA 0.531 56.803 56.287 -0.024 0.000 0.970 137 K CB 0.388 32.876 32.500 -0.020 0.000 0.773 137 K HN 0.146 nan 8.250 nan 0.000 0.479 138 L N 0.391 121.584 121.223 -0.049 0.000 3.320 138 L HA 0.210 4.550 4.340 -0.000 0.000 0.331 138 L C -0.109 176.721 176.870 -0.067 0.000 1.306 138 L CA -0.080 54.722 54.840 -0.064 0.000 0.892 138 L CB 0.788 42.793 42.059 -0.090 0.000 1.337 138 L HN -0.266 nan 8.230 nan 0.000 0.604 139 K N 1.819 122.190 120.400 -0.048 0.000 2.606 139 K HA 0.655 4.975 4.320 -0.000 0.000 0.196 139 K C 0.469 177.050 176.600 -0.031 0.000 1.048 139 K CA 0.365 56.627 56.287 -0.041 0.000 1.017 139 K CB 0.744 33.224 32.500 -0.034 0.000 1.413 139 K HN 0.183 nan 8.250 nan 0.000 0.568 140 A N 1.655 124.456 122.820 -0.031 0.000 3.157 140 A HA -0.186 4.134 4.320 -0.000 0.000 0.237 140 A C 0.593 178.163 177.584 -0.023 0.000 1.330 140 A CA 1.164 53.186 52.037 -0.024 0.000 0.992 140 A CB -1.893 17.096 19.000 -0.019 0.000 1.131 140 A HN 0.738 nan 8.150 nan 0.000 0.781 141 A N -2.002 120.801 122.820 -0.028 0.000 2.664 141 A HA 0.684 5.004 4.320 -0.000 0.000 0.222 141 A C 1.410 178.976 177.584 -0.031 0.000 1.320 141 A CA 1.286 53.308 52.037 -0.025 0.000 1.029 141 A CB 0.097 19.084 19.000 -0.023 0.000 1.318 141 A HN 2.570 nan 8.150 nan 0.000 0.589 142 G N -1.713 107.062 108.800 -0.040 0.000 2.349 142 G HA2 0.569 4.529 3.960 -0.000 0.000 0.294 142 G HA3 0.569 4.529 3.960 -0.000 0.000 0.294 142 G C -0.586 174.276 174.900 -0.063 0.000 1.380 142 G CA 0.201 45.272 45.100 -0.048 0.000 0.811 142 G HN 1.036 nan 8.290 nan 0.000 0.519 143 G N -0.996 107.764 108.800 -0.068 0.000 2.481 143 G HA2 0.726 4.686 3.960 -0.000 0.000 0.315 143 G HA3 0.726 4.686 3.960 -0.000 0.000 0.315 143 G C -0.949 173.885 174.900 -0.111 0.000 1.231 143 G CA -0.397 44.654 45.100 -0.081 0.000 0.968 143 G HN 0.600 nan 8.290 nan 0.000 0.482 144 E N 0.158 120.271 120.200 -0.145 0.000 2.423 144 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 144 E C -2.075 174.437 176.600 -0.147 0.000 0.948 144 E CA -1.414 54.861 56.400 -0.209 0.000 0.802 144 E CB 3.003 32.450 29.700 -0.422 0.000 1.339 144 E HN 0.426 nan 8.360 nan 0.000 0.445 145 P HA 0.314 nan 4.420 nan 0.000 0.349 145 P C -0.366 176.990 177.300 0.095 0.000 1.263 145 P CA -0.362 62.739 63.100 0.002 0.000 0.783 145 P CB 0.956 32.688 31.700 0.052 0.000 1.657 146 V N -1.014 118.968 119.914 0.114 0.000 5.543 146 V HA 0.494 4.614 4.120 -0.000 0.000 0.165 146 V C -0.007 176.122 176.094 0.059 0.000 1.117 146 V CA 0.459 62.837 62.300 0.129 0.000 1.362 146 V CB 0.604 32.437 31.823 0.017 0.000 2.295 146 V HN 0.632 nan 8.190 nan 0.000 0.331 147 L N -1.583 119.559 121.223 -0.136 0.000 2.852 147 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 147 L C 0.597 177.212 176.870 -0.425 0.000 1.033 147 L CA -0.233 54.423 54.840 -0.306 0.000 1.029 147 L CB -0.302 41.629 42.059 -0.213 0.000 1.598 147 L HN 0.435 nan 8.230 nan 0.000 0.358 148 L N -0.926 120.126 121.223 -0.285 0.000 1.892 148 L HA 0.174 4.514 4.340 -0.000 0.000 0.233 148 L C 0.178 176.988 176.870 -0.100 0.000 1.090 148 L CA 1.210 55.995 54.840 -0.091 0.000 0.821 148 L CB -2.259 39.868 42.059 0.114 0.000 0.896 148 L HN 1.006 nan 8.230 nan 0.000 0.428 149 E N -0.568 119.607 120.200 -0.043 0.000 7.504 149 E HA 0.303 4.653 4.350 -0.000 0.000 0.337 149 E C -0.748 175.841 176.600 -0.018 0.000 0.701 149 E CA 1.008 57.390 56.400 -0.030 0.000 1.302 149 E CB -1.111 28.562 29.700 -0.045 0.000 0.927 149 E HN 1.106 nan 8.360 nan 0.000 0.263 150 A N 0.000 122.824 122.820 0.007 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.048 52.037 0.018 0.000 0.836 150 A CB 0.000 19.023 19.000 0.038 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486