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 2fyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPTLWSRVT KFGSGWGFWV SPTVFITTTH VVPTGVKEFF GEPLSSIAIH DATA SEQUENCE QAGEFTQFRF SKKMRPDLTG MVLEEGCPEG TVCSVLIKRD SGELLPLAVR DATA SEQUENCE MGAIASMRIQ GRLVHGQSGM LLXXXXXXXX XXXTIPGDCG APYVHKRGND DATA SEQUENCE WVVCGVHAAA TKSGNTVVCA VQAGEGETAL E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.507 177.584 -0.128 0.000 1.274 1 A CA 0.000 51.692 52.037 -0.574 0.000 0.836 1 A CB 0.000 18.424 19.000 -0.960 0.000 0.831 2 P HA 0.443 nan 4.420 nan 0.000 0.276 2 P C -2.247 175.129 177.300 0.126 0.000 1.252 2 P CA -1.394 61.732 63.100 0.043 0.000 0.802 2 P CB 0.176 31.903 31.700 0.045 0.000 1.035 3 P HA -0.167 nan 4.420 nan 0.000 0.216 3 P C 1.474 178.855 177.300 0.135 0.000 1.154 3 P CA 1.993 65.191 63.100 0.163 0.000 0.865 3 P CB -0.396 31.350 31.700 0.077 0.000 0.789 4 T N -0.394 114.198 114.554 0.064 0.000 2.788 4 T HA -0.140 4.210 4.350 0.000 0.000 0.268 4 T C 1.656 176.361 174.700 0.009 0.000 1.044 4 T CA 0.909 63.027 62.100 0.031 0.000 1.139 4 T CB -0.822 68.054 68.868 0.014 0.000 0.867 4 T HN -0.004 nan 8.240 nan 0.000 0.454 5 L N -0.165 121.028 121.223 -0.050 0.000 2.017 5 L HA 0.063 4.403 4.340 0.000 0.000 0.208 5 L C 1.981 178.806 176.870 -0.075 0.000 1.073 5 L CA 1.587 56.343 54.840 -0.140 0.000 0.745 5 L CB -0.904 40.895 42.059 -0.433 0.000 0.894 5 L HN 0.366 nan 8.230 nan 0.000 0.432 6 W N -0.079 121.177 121.300 -0.072 0.000 2.350 6 W HA -0.260 4.400 4.660 -0.000 0.000 0.289 6 W C 2.953 179.483 176.519 0.017 0.000 1.215 6 W CA 1.785 59.111 57.345 -0.032 0.000 1.236 6 W CB -0.717 28.705 29.460 -0.064 0.000 1.130 6 W HN 0.444 nan 8.180 nan 0.000 0.541 7 S N 0.509 116.344 115.700 0.224 0.000 2.469 7 S HA -0.137 4.333 4.470 0.000 0.000 0.238 7 S C 1.629 176.311 174.600 0.137 0.000 0.998 7 S CA 0.930 59.222 58.200 0.154 0.000 0.957 7 S CB -0.342 62.905 63.200 0.078 0.000 0.764 7 S HN 0.358 nan 8.310 nan 0.000 0.514 8 R N 0.509 121.045 120.500 0.060 0.000 2.193 8 R HA 0.171 4.511 4.340 0.000 0.000 0.213 8 R C 0.028 176.383 176.300 0.092 0.000 1.055 8 R CA 0.465 56.527 56.100 -0.063 0.000 0.995 8 R CB -0.266 29.640 30.300 -0.657 0.000 0.893 8 R HN 0.310 nan 8.270 nan 0.000 0.459 9 V N 1.992 122.062 119.914 0.260 0.000 2.508 9 V HA 0.091 4.211 4.120 0.000 0.000 0.281 9 V C 0.131 176.515 176.094 0.483 0.000 1.041 9 V CA 0.423 62.953 62.300 0.383 0.000 1.016 9 V CB 1.300 33.316 31.823 0.321 0.000 0.984 9 V HN 0.134 nan 8.190 nan 0.000 0.478 10 T N 4.710 119.630 114.554 0.610 0.000 2.921 10 T HA 0.343 4.693 4.350 0.000 0.000 0.297 10 T C -0.324 174.801 174.700 0.708 0.000 1.013 10 T CA -0.840 61.658 62.100 0.663 0.000 0.990 10 T CB 1.613 70.873 68.868 0.653 0.000 1.023 10 T HN 0.643 nan 8.240 nan 0.000 0.447 11 K N 2.422 123.080 120.400 0.431 0.000 2.484 11 K HA 0.381 4.701 4.320 0.000 0.000 0.280 11 K C -1.248 175.445 176.600 0.155 0.000 1.013 11 K CA 0.038 56.204 56.287 -0.202 0.000 1.029 11 K CB 0.015 32.312 32.500 -0.338 0.000 0.902 11 K HN 0.500 nan 8.250 nan 0.000 0.481 12 F N 4.543 124.378 119.950 -0.192 0.000 2.651 12 F HA 0.443 4.970 4.527 -0.000 0.000 0.329 12 F C 0.457 176.175 175.800 -0.137 0.000 1.186 12 F CA 0.515 58.476 58.000 -0.064 0.000 1.046 12 F CB 1.092 40.206 39.000 0.190 0.000 1.296 12 F HN 0.763 nan 8.300 nan 0.000 0.497 13 G N 3.640 111.997 108.800 -0.737 0.000 2.611 13 G HA2 -0.340 3.620 3.960 0.000 0.000 0.301 13 G HA3 -0.340 3.620 3.960 0.000 0.000 0.301 13 G C 0.768 175.496 174.900 -0.287 0.000 1.233 13 G CA 0.553 45.329 45.100 -0.540 0.000 0.993 13 G HN 1.733 nan 8.290 nan 0.000 0.553 14 S N 0.610 116.202 115.700 -0.179 0.000 2.634 14 S HA 0.564 5.034 4.470 0.000 0.000 0.221 14 S C 1.060 175.613 174.600 -0.080 0.000 0.952 14 S CA 0.808 58.950 58.200 -0.097 0.000 0.930 14 S CB 0.298 63.491 63.200 -0.011 0.000 0.780 14 S HN 2.102 nan 8.310 nan 0.000 0.498 15 G N 0.103 108.808 108.800 -0.158 0.000 3.255 15 G HA2 0.577 4.537 3.960 0.000 0.000 0.161 15 G HA3 0.577 4.537 3.960 0.000 0.000 0.161 15 G C -1.828 172.787 174.900 -0.476 0.000 1.173 15 G CA -0.848 44.179 45.100 -0.122 0.000 1.106 15 G HN 0.407 nan 8.290 nan 0.000 0.650 16 W N -1.163 120.243 121.300 0.177 0.000 3.047 16 W HA 0.728 5.388 4.660 0.000 0.000 0.341 16 W C 0.231 176.840 176.519 0.150 0.000 1.225 16 W CA -0.034 57.442 57.345 0.218 0.000 1.150 16 W CB 1.737 31.293 29.460 0.160 0.000 1.470 16 W HN 0.860 nan 8.180 nan 0.000 0.578 17 G N -0.073 108.924 108.800 0.329 0.000 2.921 17 G HA2 0.734 4.694 3.960 0.000 0.000 0.291 17 G HA3 0.734 4.694 3.960 0.000 0.000 0.291 17 G C -2.507 172.146 174.900 -0.411 0.000 1.370 17 G CA -0.850 44.015 45.100 -0.392 0.000 0.847 17 G HN 0.424 nan 8.290 nan 0.000 0.532 18 F N -0.266 118.939 119.950 -1.242 0.000 2.607 18 F HA 0.552 5.079 4.527 -0.000 0.000 0.322 18 F C -1.525 173.913 175.800 -0.604 0.000 1.176 18 F CA -1.455 56.185 58.000 -0.600 0.000 0.977 18 F CB 1.506 40.293 39.000 -0.355 0.000 1.242 18 F HN 0.470 nan 8.300 nan 0.000 0.465 19 W N 7.064 128.041 121.300 -0.538 0.000 2.546 19 W HA 0.354 5.014 4.660 0.000 0.000 0.323 19 W C 0.669 176.870 176.519 -0.529 0.000 1.272 19 W CA -0.515 56.637 57.345 -0.321 0.000 1.404 19 W CB 0.906 30.242 29.460 -0.207 0.000 1.411 19 W HN 0.364 nan 8.180 nan 0.000 0.480 20 V N 2.604 122.545 119.914 0.044 0.000 2.548 20 V HA -0.114 4.006 4.120 0.000 0.000 0.249 20 V C 1.141 177.311 176.094 0.127 0.000 1.055 20 V CA 1.742 64.123 62.300 0.135 0.000 1.065 20 V CB -0.578 31.370 31.823 0.209 0.000 0.681 20 V HN 0.586 nan 8.190 nan 0.000 0.462 21 S N -2.647 113.164 115.700 0.185 0.000 2.727 21 S HA 0.437 4.907 4.470 0.000 0.000 0.278 21 S C -2.683 171.992 174.600 0.125 0.000 1.186 21 S CA -0.781 57.496 58.200 0.128 0.000 0.836 21 S CB 1.124 64.400 63.200 0.126 0.000 1.186 21 S HN -0.061 nan 8.310 nan 0.000 0.499 22 P HA -0.014 nan 4.420 nan 0.000 0.219 22 P C 1.137 178.419 177.300 -0.029 0.000 1.146 22 P CA 2.115 65.154 63.100 -0.101 0.000 0.808 22 P CB -0.155 31.495 31.700 -0.083 0.000 0.779 23 T N -6.721 107.947 114.554 0.190 0.000 3.004 23 T HA 0.219 4.569 4.350 0.000 0.000 0.266 23 T C 0.350 175.407 174.700 0.594 0.000 0.986 23 T CA -0.108 62.208 62.100 0.360 0.000 0.902 23 T CB -0.229 68.791 68.868 0.253 0.000 1.118 23 T HN -0.243 nan 8.240 nan 0.000 0.522 24 V N 2.372 122.594 119.914 0.514 0.000 2.417 24 V HA 0.670 4.790 4.120 0.000 0.000 0.291 24 V C -1.256 175.081 176.094 0.405 0.000 1.024 24 V CA -1.031 61.514 62.300 0.409 0.000 0.861 24 V CB 1.312 33.275 31.823 0.233 0.000 0.985 24 V HN 0.478 nan 8.190 nan 0.000 0.436 25 F N 6.785 126.749 119.950 0.023 0.000 2.529 25 F HA 0.782 5.308 4.527 -0.000 0.000 0.320 25 F C -0.292 175.253 175.800 -0.425 0.000 1.118 25 F CA -0.909 56.856 58.000 -0.390 0.000 0.915 25 F CB 1.476 40.102 39.000 -0.623 0.000 1.161 25 F HN 0.514 nan 8.300 nan 0.000 0.445 26 I N 2.456 122.527 120.570 -0.832 0.000 2.603 26 I HA 0.864 5.034 4.170 0.000 0.000 0.300 26 I C -0.795 174.712 176.117 -1.016 0.000 1.017 26 I CA -0.438 60.365 61.300 -0.828 0.000 1.098 26 I CB 2.123 39.795 38.000 -0.546 0.000 1.279 26 I HN 0.631 nan 8.210 nan 0.000 0.437 27 T N 1.741 115.748 114.554 -0.911 0.000 2.711 27 T HA 0.381 4.731 4.350 0.000 0.000 0.302 27 T C -0.936 173.453 174.700 -0.519 0.000 1.373 27 T CA -0.301 61.426 62.100 -0.622 0.000 1.000 27 T CB 1.925 70.509 68.868 -0.474 0.000 1.483 27 T HN 0.789 nan 8.240 nan 0.000 0.499 28 T N 2.243 116.610 114.554 -0.311 0.000 2.771 28 T HA 0.308 4.658 4.350 0.000 0.000 0.291 28 T C 1.432 175.993 174.700 -0.232 0.000 0.954 28 T CA -0.196 61.738 62.100 -0.276 0.000 1.045 28 T CB 1.105 69.801 68.868 -0.287 0.000 0.917 28 T HN 0.701 nan 8.240 nan 0.000 0.484 29 T N 2.303 116.770 114.554 -0.146 0.000 2.699 29 T HA -0.216 4.134 4.350 0.000 0.000 0.268 29 T C 1.876 176.581 174.700 0.008 0.000 1.036 29 T CA 1.708 63.782 62.100 -0.042 0.000 1.147 29 T CB -0.422 68.461 68.868 0.025 0.000 0.862 29 T HN 0.849 nan 8.240 nan 0.000 0.446 30 H N 0.894 119.977 119.070 0.021 0.000 2.545 30 H HA 0.108 4.664 4.556 -0.000 0.000 0.282 30 H C 2.038 177.384 175.328 0.031 0.000 1.020 30 H CA 1.294 57.358 56.048 0.027 0.000 1.243 30 H CB -0.390 29.384 29.762 0.019 0.000 1.377 30 H HN 0.446 nan 8.280 nan 0.000 0.581 31 V N -0.636 119.177 119.914 -0.168 0.000 3.506 31 V HA 0.182 4.302 4.120 0.000 0.000 0.263 31 V C 0.911 176.980 176.094 -0.042 0.000 1.203 31 V CA -0.312 61.947 62.300 -0.069 0.000 1.133 31 V CB -0.304 31.463 31.823 -0.094 0.000 0.802 31 V HN 0.061 nan 8.190 nan 0.000 0.459 32 V N 4.595 124.527 119.914 0.029 0.000 2.493 32 V HA 0.197 4.317 4.120 0.000 0.000 0.292 32 V C -1.596 174.505 176.094 0.011 0.000 1.016 32 V CA -0.962 61.378 62.300 0.067 0.000 1.097 32 V CB 0.148 32.098 31.823 0.210 0.000 0.947 32 V HN 0.497 nan 8.190 nan 0.000 0.479 33 P HA 0.089 nan 4.420 nan 0.000 0.268 33 P C -0.124 177.225 177.300 0.081 0.000 1.205 33 P CA 0.114 63.192 63.100 -0.036 0.000 0.771 33 P CB 0.575 32.208 31.700 -0.111 0.000 0.858 34 T N 0.483 115.058 114.554 0.035 0.000 2.922 34 T HA 0.485 4.835 4.350 0.000 0.000 0.285 34 T C 1.044 175.746 174.700 0.002 0.000 1.005 34 T CA 0.672 62.795 62.100 0.039 0.000 1.061 34 T CB -0.272 68.614 68.868 0.030 0.000 1.007 34 T HN 0.753 nan 8.240 nan 0.000 0.502 35 G N 1.898 110.694 108.800 -0.007 0.000 2.198 35 G HA2 -0.169 3.791 3.960 0.000 0.000 0.260 35 G HA3 -0.169 3.791 3.960 0.000 0.000 0.260 35 G C 0.154 175.012 174.900 -0.069 0.000 1.025 35 G CA 0.390 45.469 45.100 -0.034 0.000 0.769 35 G HN 1.490 nan 8.290 nan 0.000 0.507 36 V N -4.133 115.716 119.914 -0.109 0.000 2.975 36 V HA 0.852 4.972 4.120 0.000 0.000 0.318 36 V C 0.871 176.812 176.094 -0.256 0.000 1.077 36 V CA -0.554 61.636 62.300 -0.183 0.000 1.000 36 V CB 1.803 33.487 31.823 -0.231 0.000 1.066 36 V HN 0.102 nan 8.190 nan 0.000 0.452 37 K N 0.672 120.923 120.400 -0.248 0.000 2.374 37 K HA 0.326 4.646 4.320 0.000 0.000 0.202 37 K C -0.083 176.342 176.600 -0.292 0.000 1.040 37 K CA 0.135 56.283 56.287 -0.233 0.000 1.085 37 K CB 0.422 32.839 32.500 -0.138 0.000 0.873 37 K HN 0.973 nan 8.250 nan 0.000 0.539 38 E N -0.243 119.715 120.200 -0.402 0.000 2.407 38 E HA 0.339 4.689 4.350 0.000 0.000 0.279 38 E C -1.271 175.019 176.600 -0.516 0.000 1.012 38 E CA -0.922 55.260 56.400 -0.364 0.000 0.800 38 E CB 1.107 30.726 29.700 -0.135 0.000 1.276 38 E HN -0.160 nan 8.360 nan 0.000 0.452 39 F N 0.647 120.578 119.950 -0.031 0.000 2.507 39 F HA 0.441 4.968 4.527 0.000 0.000 0.325 39 F C -0.161 175.708 175.800 0.115 0.000 1.116 39 F CA -1.118 56.847 58.000 -0.057 0.000 0.930 39 F CB 1.185 40.106 39.000 -0.133 0.000 1.146 39 F HN 0.640 nan 8.300 nan 0.000 0.447 40 F N 1.854 121.982 119.950 0.298 0.000 3.100 40 F HA -0.260 4.267 4.527 0.000 0.000 0.283 40 F C 1.419 177.256 175.800 0.062 0.000 0.900 40 F CA 0.845 58.916 58.000 0.120 0.000 1.010 40 F CB -1.547 37.448 39.000 -0.009 0.000 1.029 40 F HN 0.913 nan 8.300 nan 0.000 0.637 41 G N -1.223 107.682 108.800 0.177 0.000 2.179 41 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 41 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 41 G C -0.043 174.917 174.900 0.099 0.000 0.977 41 G CA 0.236 45.397 45.100 0.102 0.000 0.641 41 G HN 0.385 nan 8.290 nan 0.000 0.533 42 E N 1.688 121.993 120.200 0.174 0.000 2.174 42 E HA 0.393 4.743 4.350 0.000 0.000 0.282 42 E C -2.272 174.377 176.600 0.082 0.000 0.992 42 E CA -2.011 54.499 56.400 0.183 0.000 0.803 42 E CB 1.812 31.753 29.700 0.401 0.000 1.090 42 E HN 0.240 nan 8.360 nan 0.000 0.396 43 P HA 0.045 nan 4.420 nan 0.000 0.269 43 P C 1.077 178.334 177.300 -0.072 0.000 1.209 43 P CA -0.041 63.032 63.100 -0.045 0.000 0.776 43 P CB 0.955 32.639 31.700 -0.025 0.000 0.876 44 L N 1.947 123.080 121.223 -0.149 0.000 2.079 44 L HA -0.222 4.118 4.340 0.000 0.000 0.210 44 L C 2.470 179.294 176.870 -0.077 0.000 1.081 44 L CA 2.340 57.084 54.840 -0.160 0.000 0.752 44 L CB -1.149 40.794 42.059 -0.193 0.000 0.896 44 L HN 0.460 nan 8.230 nan 0.000 0.433 45 S N -1.036 114.634 115.700 -0.049 0.000 2.507 45 S HA -0.114 4.356 4.470 0.000 0.000 0.235 45 S C 1.855 176.453 174.600 -0.004 0.000 0.988 45 S CA 0.873 59.062 58.200 -0.019 0.000 0.944 45 S CB -0.403 62.789 63.200 -0.012 0.000 0.762 45 S HN 0.540 nan 8.310 nan 0.000 0.526 46 S N 0.517 116.217 115.700 -0.000 0.000 2.575 46 S HA 0.399 4.869 4.470 0.000 0.000 0.215 46 S C 0.264 174.874 174.600 0.016 0.000 0.966 46 S CA -0.730 57.488 58.200 0.030 0.000 0.911 46 S CB -0.612 62.627 63.200 0.065 0.000 0.780 46 S HN 0.550 nan 8.310 nan 0.000 0.514 47 I N 1.528 122.068 120.570 -0.049 0.000 2.509 47 I HA 0.591 4.761 4.170 0.000 0.000 0.293 47 I C -0.128 175.945 176.117 -0.074 0.000 1.020 47 I CA -1.226 59.983 61.300 -0.153 0.000 1.088 47 I CB 1.978 39.765 38.000 -0.356 0.000 1.267 47 I HN 0.120 nan 8.210 nan 0.000 0.430 48 A N 7.684 130.463 122.820 -0.069 0.000 2.279 48 A HA 0.671 4.991 4.320 0.000 0.000 0.306 48 A C -0.374 177.189 177.584 -0.034 0.000 1.300 48 A CA -0.232 51.790 52.037 -0.024 0.000 0.925 48 A CB -0.236 18.732 19.000 -0.054 0.000 1.152 48 A HN 0.662 nan 8.150 nan 0.000 0.544 49 I N 3.503 124.151 120.570 0.130 0.000 2.328 49 I HA 0.246 4.416 4.170 0.000 0.000 0.287 49 I C -0.291 176.043 176.117 0.361 0.000 1.012 49 I CA -0.105 61.348 61.300 0.255 0.000 1.195 49 I CB 0.866 39.045 38.000 0.299 0.000 1.350 49 I HN 0.674 nan 8.210 nan 0.000 0.464 50 H N 6.228 125.375 119.070 0.128 0.000 2.551 50 H HA 0.456 5.012 4.556 0.000 0.000 0.321 50 H C -0.852 174.530 175.328 0.090 0.000 1.028 50 H CA -0.804 55.303 56.048 0.098 0.000 1.215 50 H CB 1.485 31.304 29.762 0.096 0.000 1.414 50 H HN 0.519 nan 8.280 nan 0.000 0.480 51 Q N 1.965 121.880 119.800 0.192 0.000 2.337 51 Q HA 0.656 4.996 4.340 0.000 0.000 0.270 51 Q C -1.323 174.746 176.000 0.115 0.000 1.043 51 Q CA -1.014 54.872 55.803 0.137 0.000 0.794 51 Q CB 2.967 31.775 28.738 0.116 0.000 1.281 51 Q HN 0.698 nan 8.270 nan 0.000 0.446 52 A N 1.917 124.817 122.820 0.134 0.000 2.499 52 A HA 0.746 5.066 4.320 0.000 0.000 0.280 52 A C 0.391 178.044 177.584 0.115 0.000 1.135 52 A CA 0.177 52.270 52.037 0.093 0.000 0.744 52 A CB 0.651 19.689 19.000 0.062 0.000 1.213 52 A HN 0.901 nan 8.150 nan 0.000 0.434 53 G N 1.752 110.602 108.800 0.084 0.000 2.622 53 G HA2 -0.284 3.676 3.960 0.000 0.000 0.307 53 G HA3 -0.284 3.676 3.960 0.000 0.000 0.307 53 G C 0.637 175.597 174.900 0.099 0.000 1.226 53 G CA 0.618 45.772 45.100 0.090 0.000 0.997 53 G HN 0.746 nan 8.290 nan 0.000 0.551 54 E N 0.228 120.493 120.200 0.109 0.000 2.489 54 E HA 0.187 4.537 4.350 0.000 0.000 0.193 54 E C 0.159 176.800 176.600 0.069 0.000 1.057 54 E CA -0.089 56.361 56.400 0.082 0.000 0.866 54 E CB 0.173 29.917 29.700 0.074 0.000 0.916 54 E HN 0.260 nan 8.360 nan 0.000 0.500 55 F N 1.127 121.060 119.950 -0.029 0.000 2.404 55 F HA 0.200 4.727 4.527 -0.000 0.000 0.354 55 F C -0.130 175.626 175.800 -0.073 0.000 1.122 55 F CA -0.146 57.817 58.000 -0.062 0.000 1.080 55 F CB 1.186 40.166 39.000 -0.034 0.000 1.131 55 F HN -0.372 nan 8.300 nan 0.000 0.471 56 T N 5.964 120.213 114.554 -0.508 0.000 2.807 56 T HA 0.283 4.633 4.350 0.000 0.000 0.279 56 T C -1.137 173.159 174.700 -0.674 0.000 0.993 56 T CA -0.566 61.284 62.100 -0.416 0.000 0.970 56 T CB 1.485 70.113 68.868 -0.401 0.000 0.950 56 T HN 0.639 nan 8.240 nan 0.000 0.441 57 Q N 2.962 122.547 119.800 -0.359 0.000 2.353 57 Q HA 0.586 4.926 4.340 0.000 0.000 0.268 57 Q C -1.606 174.244 176.000 -0.250 0.000 1.045 57 Q CA -0.715 54.889 55.803 -0.332 0.000 0.811 57 Q CB 1.250 29.988 28.738 -0.001 0.000 1.305 57 Q HN 0.639 nan 8.270 nan 0.000 0.447 58 F N 2.190 122.063 119.950 -0.129 0.000 2.458 58 F HA 0.506 5.033 4.527 -0.000 0.000 0.336 58 F C 0.288 175.989 175.800 -0.165 0.000 1.114 58 F CA -1.095 56.763 58.000 -0.238 0.000 0.987 58 F CB 1.636 40.392 39.000 -0.406 0.000 1.130 58 F HN 0.336 nan 8.300 nan 0.000 0.458 59 R N 4.137 124.619 120.500 -0.031 0.000 2.320 59 R HA 0.412 4.752 4.340 0.000 0.000 0.319 59 R C -1.417 174.886 176.300 0.005 0.000 0.969 59 R CA -0.545 55.585 56.100 0.050 0.000 0.857 59 R CB 0.600 30.901 30.300 0.002 0.000 1.160 59 R HN 0.503 nan 8.270 nan 0.000 0.491 60 F N 1.173 121.242 119.950 0.198 0.000 2.410 60 F HA 0.131 4.658 4.527 0.000 0.000 0.334 60 F C 1.714 177.578 175.800 0.106 0.000 1.134 60 F CA 0.211 58.308 58.000 0.162 0.000 1.227 60 F CB 1.580 40.706 39.000 0.210 0.000 1.194 60 F HN 0.517 nan 8.300 nan 0.000 0.571 61 S N -0.178 115.676 115.700 0.258 0.000 2.414 61 S HA -0.083 4.387 4.470 0.000 0.000 0.227 61 S C 0.751 175.438 174.600 0.144 0.000 1.022 61 S CA 0.496 58.791 58.200 0.158 0.000 0.958 61 S CB -0.123 63.144 63.200 0.112 0.000 0.797 61 S HN 0.455 nan 8.310 nan 0.000 0.493 62 K N 2.097 122.599 120.400 0.171 0.000 2.174 62 K HA 0.167 4.487 4.320 0.000 0.000 0.275 62 K C -0.823 175.804 176.600 0.046 0.000 1.015 62 K CA -0.392 55.945 56.287 0.082 0.000 0.933 62 K CB 0.504 33.037 32.500 0.054 0.000 1.025 62 K HN -0.038 nan 8.250 nan 0.000 0.463 63 K N 4.765 125.155 120.400 -0.017 0.000 2.382 63 K HA 0.027 4.347 4.320 0.000 0.000 0.286 63 K C 0.816 177.292 176.600 -0.208 0.000 1.062 63 K CA -0.115 56.121 56.287 -0.085 0.000 1.000 63 K CB 0.488 32.941 32.500 -0.079 0.000 0.954 63 K HN 0.517 nan 8.250 nan 0.000 0.470 64 M N 1.598 120.980 119.600 -0.364 0.000 2.466 64 M HA 0.022 4.502 4.480 0.000 0.000 0.265 64 M C 0.594 176.426 176.300 -0.779 0.000 1.122 64 M CA 1.123 56.044 55.300 -0.631 0.000 1.157 64 M CB -0.002 32.016 32.600 -0.971 0.000 1.352 64 M HN 0.304 nan 8.290 nan 0.000 0.464 65 R N 0.907 120.935 120.500 -0.788 0.000 2.681 65 R HA 0.277 4.617 4.340 0.000 0.000 0.277 65 R C -2.058 174.021 176.300 -0.368 0.000 1.563 65 R CA -1.425 54.270 56.100 -0.674 0.000 1.673 65 R CB 0.182 29.897 30.300 -0.976 0.000 1.258 65 R HN 0.055 nan 8.270 nan 0.000 0.650 66 P HA -0.133 nan 4.420 nan 0.000 0.228 66 P C 0.551 177.772 177.300 -0.132 0.000 1.151 66 P CA 0.952 63.955 63.100 -0.162 0.000 0.770 66 P CB 0.278 31.900 31.700 -0.130 0.000 0.786 67 D N -0.426 119.882 120.400 -0.155 0.000 2.269 67 D HA -0.077 4.563 4.640 0.000 0.000 0.208 67 D C 0.763 177.004 176.300 -0.097 0.000 0.963 67 D CA 0.378 54.310 54.000 -0.114 0.000 0.864 67 D CB -0.350 40.379 40.800 -0.119 0.000 0.936 67 D HN 0.236 nan 8.370 nan 0.000 0.505 68 L N 1.725 122.876 121.223 -0.120 0.000 2.334 68 L HA 0.223 4.563 4.340 0.000 0.000 0.277 68 L C 0.879 177.721 176.870 -0.048 0.000 1.075 68 L CA -0.771 54.017 54.840 -0.086 0.000 0.804 68 L CB 1.680 43.672 42.059 -0.112 0.000 1.174 68 L HN -0.046 nan 8.230 nan 0.000 0.438 69 T N -0.408 114.134 114.554 -0.019 0.000 2.860 69 T HA 0.319 4.669 4.350 0.000 0.000 0.299 69 T C 0.566 175.278 174.700 0.020 0.000 1.045 69 T CA -0.582 61.520 62.100 0.004 0.000 1.071 69 T CB 1.141 70.020 68.868 0.020 0.000 0.985 69 T HN 0.683 nan 8.240 nan 0.000 0.537 70 G N 1.840 110.661 108.800 0.034 0.000 2.491 70 G HA2 0.500 4.460 3.960 0.000 0.000 0.242 70 G HA3 0.500 4.460 3.960 0.000 0.000 0.242 70 G C -0.169 174.773 174.900 0.069 0.000 1.266 70 G CA -0.769 44.365 45.100 0.057 0.000 0.844 70 G HN 1.101 nan 8.290 nan 0.000 0.571 71 M N 0.371 120.028 119.600 0.096 0.000 2.691 71 M HA 0.702 5.182 4.480 0.000 0.000 0.293 71 M C -1.007 175.360 176.300 0.112 0.000 1.259 71 M CA -1.089 54.278 55.300 0.111 0.000 0.827 71 M CB 1.980 34.671 32.600 0.152 0.000 1.753 71 M HN 0.171 nan 8.290 nan 0.000 0.465 72 V N 2.462 122.432 119.914 0.093 0.000 2.488 72 V HA 0.310 4.430 4.120 0.000 0.000 0.277 72 V C -0.507 175.638 176.094 0.084 0.000 1.046 72 V CA -0.565 61.778 62.300 0.071 0.000 0.986 72 V CB 0.973 32.818 31.823 0.036 0.000 0.989 72 V HN 0.660 nan 8.190 nan 0.000 0.475 73 L N 6.119 127.395 121.223 0.088 0.000 2.287 73 L HA 0.601 4.941 4.340 0.000 0.000 0.287 73 L C -0.158 176.739 176.870 0.045 0.000 1.022 73 L CA 0.393 55.285 54.840 0.087 0.000 0.814 73 L CB 1.145 43.281 42.059 0.128 0.000 1.217 73 L HN 0.707 nan 8.230 nan 0.000 0.420 74 E N 2.711 122.929 120.200 0.031 0.000 2.281 74 E HA 0.270 4.620 4.350 0.000 0.000 0.262 74 E C -1.148 175.429 176.600 -0.038 0.000 0.933 74 E CA -0.810 55.596 56.400 0.009 0.000 0.809 74 E CB 1.780 31.504 29.700 0.041 0.000 1.242 74 E HN 0.576 nan 8.360 nan 0.000 0.418 75 E N 1.433 121.597 120.200 -0.060 0.000 1.865 75 E HA 0.250 4.600 4.350 0.000 0.000 0.269 75 E C 0.220 176.770 176.600 -0.084 0.000 1.177 75 E CA 0.106 56.441 56.400 -0.108 0.000 0.932 75 E CB -0.345 29.308 29.700 -0.079 0.000 1.066 75 E HN 0.735 nan 8.360 nan 0.000 0.405 76 G N 2.636 111.380 108.800 -0.093 0.000 2.641 76 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 76 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 76 G C -0.129 174.755 174.900 -0.026 0.000 1.315 76 G CA -0.295 44.758 45.100 -0.078 0.000 0.907 76 G HN 1.059 nan 8.290 nan 0.000 0.572 77 C N -3.064 116.203 119.300 -0.055 0.000 3.291 77 C HA 0.857 5.317 4.460 0.000 0.000 0.316 77 C C -2.742 172.193 174.990 -0.092 0.000 1.391 77 C CA -1.474 57.495 59.018 -0.082 0.000 1.394 77 C CB 1.018 28.625 27.740 -0.223 0.000 1.744 77 C HN 0.878 nan 8.230 nan 0.000 0.461 78 P HA 0.161 nan 4.420 nan 0.000 0.268 78 P C -0.167 177.088 177.300 -0.076 0.000 1.208 78 P CA 0.446 63.503 63.100 -0.072 0.000 0.777 78 P CB 0.402 32.063 31.700 -0.064 0.000 0.875 79 E N 1.293 121.461 120.200 -0.054 0.000 2.608 79 E HA 0.011 4.361 4.350 0.000 0.000 0.259 79 E C 1.455 178.025 176.600 -0.049 0.000 0.951 79 E CA 1.808 58.180 56.400 -0.046 0.000 0.945 79 E CB -0.184 29.495 29.700 -0.034 0.000 0.916 79 E HN 0.830 nan 8.360 nan 0.000 0.477 80 G N 3.247 112.020 108.800 -0.045 0.000 2.199 80 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 80 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 80 G C 0.510 175.375 174.900 -0.058 0.000 0.982 80 G CA 0.419 45.494 45.100 -0.042 0.000 0.632 80 G HN 0.519 nan 8.290 nan 0.000 0.529 81 T N 1.406 115.906 114.554 -0.091 0.000 2.902 81 T HA 0.395 4.745 4.350 0.000 0.000 0.301 81 T C 0.695 175.336 174.700 -0.098 0.000 1.012 81 T CA 0.145 62.162 62.100 -0.140 0.000 1.151 81 T CB 2.030 70.730 68.868 -0.279 0.000 0.946 81 T HN 0.462 nan 8.240 nan 0.000 0.542 82 V N 4.327 124.198 119.914 -0.072 0.000 2.408 82 V HA 0.185 4.305 4.120 0.000 0.000 0.267 82 V C 0.577 176.669 176.094 -0.004 0.000 1.047 82 V CA -0.561 61.721 62.300 -0.029 0.000 0.937 82 V CB 0.089 31.904 31.823 -0.013 0.000 0.999 82 V HN 1.053 nan 8.190 nan 0.000 0.472 83 C N 3.284 122.591 119.300 0.012 0.000 2.531 83 C HA 0.734 5.194 4.460 0.000 0.000 0.369 83 C C 0.637 175.628 174.990 0.002 0.000 1.258 83 C CA -0.476 58.578 59.018 0.059 0.000 1.876 83 C CB 1.970 29.763 27.740 0.089 0.000 2.256 83 C HN 0.789 nan 8.230 nan 0.000 0.510 84 S N 0.200 115.895 115.700 -0.008 0.000 2.502 84 S HA 0.643 5.113 4.470 0.000 0.000 0.304 84 S C -1.081 173.344 174.600 -0.292 0.000 1.097 84 S CA -0.365 57.767 58.200 -0.113 0.000 1.045 84 S CB 0.817 63.991 63.200 -0.043 0.000 1.019 84 S HN 0.488 nan 8.310 nan 0.000 0.481 85 V N 6.705 126.373 119.914 -0.410 0.000 2.364 85 V HA 0.339 4.459 4.120 0.000 0.000 0.272 85 V C 0.031 175.905 176.094 -0.367 0.000 1.036 85 V CA -0.493 61.484 62.300 -0.540 0.000 0.880 85 V CB 0.878 32.281 31.823 -0.699 0.000 0.991 85 V HN 0.777 nan 8.190 nan 0.000 0.460 86 L N 6.681 127.653 121.223 -0.418 0.000 2.387 86 L HA 0.421 4.761 4.340 0.000 0.000 0.267 86 L C -0.104 176.649 176.870 -0.196 0.000 1.197 86 L CA 0.069 54.576 54.840 -0.556 0.000 1.070 86 L CB -0.182 41.272 42.059 -1.008 0.000 1.349 86 L HN 0.519 nan 8.230 nan 0.000 0.422 87 I N 2.857 123.408 120.570 -0.031 0.000 2.352 87 I HA 0.134 4.304 4.170 0.000 0.000 0.290 87 I C 0.421 176.480 176.117 -0.098 0.000 1.036 87 I CA -0.028 61.188 61.300 -0.139 0.000 1.336 87 I CB 0.704 38.603 38.000 -0.168 0.000 1.407 87 I HN 0.450 nan 8.210 nan 0.000 0.497 88 K N 6.568 126.670 120.400 -0.498 0.000 2.138 88 K HA 0.543 4.863 4.320 0.000 0.000 0.263 88 K C -0.409 175.802 176.600 -0.649 0.000 0.965 88 K CA -0.950 54.962 56.287 -0.624 0.000 0.868 88 K CB 1.474 33.469 32.500 -0.843 0.000 1.083 88 K HN 0.411 nan 8.250 nan 0.000 0.443 89 R N 1.329 121.706 120.500 -0.205 0.000 2.643 89 R HA 0.117 4.457 4.340 0.000 0.000 0.272 89 R C 0.363 176.844 176.300 0.301 0.000 0.995 89 R CA -0.612 55.539 56.100 0.085 0.000 1.032 89 R CB 0.794 31.117 30.300 0.039 0.000 1.126 89 R HN 0.674 nan 8.270 nan 0.000 0.505 90 D N 0.492 121.122 120.400 0.383 0.000 2.182 90 D HA -0.146 4.494 4.640 0.000 0.000 0.201 90 D C 1.534 177.948 176.300 0.190 0.000 0.986 90 D CA 1.859 56.048 54.000 0.314 0.000 0.847 90 D CB 0.080 40.997 40.800 0.195 0.000 0.942 90 D HN 0.538 nan 8.370 nan 0.000 0.467 91 S N -1.106 114.670 115.700 0.127 0.000 2.474 91 S HA 0.075 4.545 4.470 0.000 0.000 0.235 91 S C 1.821 176.455 174.600 0.057 0.000 0.997 91 S CA 1.271 59.514 58.200 0.072 0.000 0.949 91 S CB 0.271 63.496 63.200 0.041 0.000 0.766 91 S HN 0.351 nan 8.310 nan 0.000 0.517 92 G N 0.745 109.585 108.800 0.067 0.000 2.231 92 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 92 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 92 G C -0.142 174.714 174.900 -0.074 0.000 0.996 92 G CA 0.047 45.159 45.100 0.019 0.000 0.645 92 G HN 0.735 nan 8.290 nan 0.000 0.498 93 E N 1.053 121.209 120.200 -0.073 0.000 2.452 93 E HA 0.335 4.685 4.350 0.000 0.000 0.261 93 E C 0.311 176.776 176.600 -0.226 0.000 0.987 93 E CA -0.143 56.179 56.400 -0.131 0.000 0.926 93 E CB 0.126 29.776 29.700 -0.083 0.000 0.934 93 E HN 0.419 nan 8.360 nan 0.000 0.452 94 L N 5.260 126.277 121.223 -0.344 0.000 2.289 94 L HA 0.379 4.719 4.340 0.000 0.000 0.285 94 L C -0.259 176.449 176.870 -0.271 0.000 1.049 94 L CA -0.811 53.707 54.840 -0.537 0.000 0.804 94 L CB 1.001 42.408 42.059 -1.086 0.000 1.195 94 L HN 0.543 nan 8.230 nan 0.000 0.428 95 L N 6.031 127.192 121.223 -0.102 0.000 2.480 95 L HA 0.445 4.785 4.340 0.000 0.000 0.253 95 L C -2.397 174.528 176.870 0.091 0.000 1.324 95 L CA -1.309 53.521 54.840 -0.017 0.000 0.916 95 L CB 1.080 43.107 42.059 -0.053 0.000 1.160 95 L HN 0.261 nan 8.230 nan 0.000 0.503 96 P HA 0.162 nan 4.420 nan 0.000 0.271 96 P C -0.964 176.343 177.300 0.013 0.000 1.226 96 P CA 0.201 63.393 63.100 0.153 0.000 0.765 96 P CB 0.875 32.723 31.700 0.247 0.000 0.835 97 L N 2.763 123.941 121.223 -0.075 0.000 2.333 97 L HA 0.587 4.927 4.340 0.000 0.000 0.280 97 L C 0.662 177.466 176.870 -0.110 0.000 1.004 97 L CA -1.112 53.673 54.840 -0.092 0.000 0.820 97 L CB 1.885 43.867 42.059 -0.129 0.000 1.247 97 L HN 0.330 nan 8.230 nan 0.000 0.416 98 A N 3.886 126.670 122.820 -0.060 0.000 2.401 98 A HA 0.673 4.993 4.320 0.000 0.000 0.259 98 A C -0.396 177.154 177.584 -0.055 0.000 1.103 98 A CA -0.241 51.768 52.037 -0.047 0.000 0.789 98 A CB 0.661 19.653 19.000 -0.013 0.000 1.035 98 A HN 0.447 nan 8.150 nan 0.000 0.491 99 V N 2.882 122.764 119.914 -0.054 0.000 2.808 99 V HA 0.442 4.562 4.120 0.000 0.000 0.308 99 V C -0.002 176.091 176.094 -0.002 0.000 1.099 99 V CA -0.726 61.557 62.300 -0.028 0.000 0.920 99 V CB 1.887 33.684 31.823 -0.043 0.000 1.014 99 V HN 0.982 nan 8.190 nan 0.000 0.425 100 R N 4.569 125.073 120.500 0.007 0.000 2.207 100 R HA 0.538 4.878 4.340 0.000 0.000 0.334 100 R C -0.483 175.825 176.300 0.013 0.000 1.013 100 R CA -0.690 55.410 56.100 0.001 0.000 0.858 100 R CB 0.736 31.034 30.300 -0.004 0.000 1.094 100 R HN 0.595 nan 8.270 nan 0.000 0.457 101 M N 2.575 122.178 119.600 0.005 0.000 2.242 101 M HA 0.251 4.731 4.480 0.000 0.000 0.344 101 M C 0.854 177.147 176.300 -0.011 0.000 1.140 101 M CA -0.015 55.292 55.300 0.012 0.000 1.160 101 M CB 1.138 33.738 32.600 -0.000 0.000 1.491 101 M HN 0.820 nan 8.290 nan 0.000 0.459 102 G N 0.815 109.609 108.800 -0.011 0.000 3.341 102 G HA2 0.711 4.671 3.960 0.000 0.000 0.177 102 G HA3 0.711 4.671 3.960 0.000 0.000 0.177 102 G C -0.943 173.936 174.900 -0.035 0.000 1.236 102 G CA -0.260 44.828 45.100 -0.020 0.000 0.888 102 G HN 0.833 nan 8.290 nan 0.000 0.644 103 A N -0.538 122.261 122.820 -0.035 0.000 2.354 103 A HA 0.640 4.960 4.320 0.000 0.000 0.269 103 A C -0.211 177.332 177.584 -0.068 0.000 1.109 103 A CA -0.377 51.633 52.037 -0.044 0.000 0.800 103 A CB 0.109 19.089 19.000 -0.033 0.000 1.045 103 A HN 0.427 nan 8.150 nan 0.000 0.489 104 I N 1.577 122.100 120.570 -0.079 0.000 2.371 104 I HA 0.513 4.683 4.170 0.000 0.000 0.290 104 I C 0.588 176.651 176.117 -0.091 0.000 1.028 104 I CA 0.441 61.666 61.300 -0.125 0.000 1.345 104 I CB 1.204 39.125 38.000 -0.133 0.000 1.407 104 I HN 0.778 nan 8.210 nan 0.000 0.501 105 A N 4.016 126.768 122.820 -0.113 0.000 2.601 105 A HA 0.651 4.971 4.320 0.000 0.000 0.291 105 A C -1.002 176.575 177.584 -0.013 0.000 1.075 105 A CA -0.556 51.459 52.037 -0.035 0.000 0.671 105 A CB 1.446 20.430 19.000 -0.026 0.000 1.277 105 A HN 0.461 nan 8.150 nan 0.000 0.417 106 S N 0.765 116.499 115.700 0.056 0.000 2.430 106 S HA 0.589 5.059 4.470 0.000 0.000 0.289 106 S C -0.300 174.314 174.600 0.023 0.000 1.143 106 S CA 0.015 58.254 58.200 0.066 0.000 1.067 106 S CB -0.152 63.098 63.200 0.083 0.000 0.964 106 S HN 0.490 nan 8.310 nan 0.000 0.485 107 M N 2.800 122.406 119.600 0.010 0.000 2.393 107 M HA 0.427 4.907 4.480 0.000 0.000 0.316 107 M C -0.056 176.246 176.300 0.003 0.000 1.087 107 M CA -0.545 54.755 55.300 -0.001 0.000 0.937 107 M CB 1.968 34.559 32.600 -0.015 0.000 1.668 107 M HN 0.431 nan 8.290 nan 0.000 0.438 108 R N 3.188 123.689 120.500 0.002 0.000 2.267 108 R HA 0.582 4.922 4.340 0.000 0.000 0.319 108 R C -1.564 174.735 176.300 -0.003 0.000 1.067 108 R CA 0.120 56.221 56.100 0.002 0.000 0.936 108 R CB 0.337 30.638 30.300 0.002 0.000 1.006 108 R HN 0.713 nan 8.270 nan 0.000 0.452 109 I N 4.767 125.334 120.570 -0.004 0.000 2.512 109 I HA 0.106 4.276 4.170 0.000 0.000 0.287 109 I C -0.395 175.712 176.117 -0.017 0.000 1.069 109 I CA -0.799 60.494 61.300 -0.011 0.000 1.056 109 I CB 2.086 40.077 38.000 -0.015 0.000 1.229 109 I HN 0.664 nan 8.210 nan 0.000 0.429 110 Q N 4.491 124.279 119.800 -0.020 0.000 2.435 110 Q HA -0.241 4.099 4.340 0.000 0.000 0.312 110 Q C 1.065 177.055 176.000 -0.018 0.000 1.333 110 Q CA 1.262 57.050 55.803 -0.025 0.000 0.883 110 Q CB -1.433 27.277 28.738 -0.046 0.000 1.170 110 Q HN 1.280 nan 8.270 nan 0.000 0.443 111 G N -0.923 107.871 108.800 -0.010 0.000 2.225 111 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 111 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 111 G C 0.202 175.102 174.900 0.000 0.000 0.988 111 G CA 0.406 45.503 45.100 -0.004 0.000 0.625 111 G HN 0.380 nan 8.290 nan 0.000 0.527 112 R N -0.309 120.192 120.500 0.001 0.000 2.532 112 R HA 0.674 5.014 4.340 0.000 0.000 0.295 112 R C 0.127 176.435 176.300 0.013 0.000 0.968 112 R CA -0.878 55.227 56.100 0.010 0.000 0.916 112 R CB 1.516 31.825 30.300 0.015 0.000 1.124 112 R HN 0.165 nan 8.270 nan 0.000 0.463 113 L N 2.903 124.137 121.223 0.018 0.000 2.360 113 L HA 0.229 4.569 4.340 0.000 0.000 0.276 113 L C -0.586 176.307 176.870 0.037 0.000 1.121 113 L CA -0.314 54.540 54.840 0.024 0.000 0.845 113 L CB 1.074 43.147 42.059 0.023 0.000 1.143 113 L HN 0.306 nan 8.230 nan 0.000 0.452 114 V N 3.545 123.481 119.914 0.038 0.000 2.407 114 V HA 0.182 4.302 4.120 0.000 0.000 0.291 114 V C 0.037 176.169 176.094 0.064 0.000 1.018 114 V CA -0.698 61.632 62.300 0.049 0.000 0.842 114 V CB 1.413 33.249 31.823 0.021 0.000 0.996 114 V HN 0.619 nan 8.190 nan 0.000 0.426 115 H N 4.101 123.164 119.070 -0.013 0.000 2.864 115 H HA 0.599 5.155 4.556 0.000 0.000 0.281 115 H C 0.117 175.419 175.328 -0.045 0.000 1.093 115 H CA 0.710 56.739 56.048 -0.031 0.000 1.453 115 H CB 0.979 30.719 29.762 -0.036 0.000 1.462 115 H HN 0.839 nan 8.280 nan 0.000 0.480 116 G N 3.424 112.003 108.800 -0.368 0.000 2.619 116 G HA2 0.205 4.165 3.960 0.000 0.000 0.305 116 G HA3 0.205 4.165 3.960 0.000 0.000 0.305 116 G C -1.776 172.949 174.900 -0.291 0.000 1.330 116 G CA -0.733 44.180 45.100 -0.311 0.000 0.789 116 G HN 0.585 nan 8.290 nan 0.000 0.487 117 Q N 0.047 119.706 119.800 -0.235 0.000 2.321 117 Q HA 0.574 4.914 4.340 0.000 0.000 0.270 117 Q C -0.031 175.898 176.000 -0.118 0.000 1.032 117 Q CA -0.669 55.031 55.803 -0.172 0.000 0.784 117 Q CB 1.738 30.377 28.738 -0.167 0.000 1.264 117 Q HN 0.827 nan 8.270 nan 0.000 0.448 118 S N 1.644 117.305 115.700 -0.065 0.000 2.652 118 S HA 0.935 5.405 4.470 0.000 0.000 0.270 118 S C 0.151 174.764 174.600 0.022 0.000 1.243 118 S CA -0.071 58.120 58.200 -0.016 0.000 0.999 118 S CB 1.695 64.888 63.200 -0.011 0.000 0.973 118 S HN 0.744 nan 8.310 nan 0.000 0.544 119 G N -0.154 108.685 108.800 0.065 0.000 2.677 119 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 119 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 119 G C -1.626 173.315 174.900 0.069 0.000 1.435 119 G CA -0.934 44.212 45.100 0.078 0.000 0.826 119 G HN 0.862 nan 8.290 nan 0.000 0.491 120 M N 1.895 121.523 119.600 0.046 0.000 2.167 120 M HA 0.536 5.016 4.480 0.000 0.000 0.333 120 M C -0.750 175.565 176.300 0.025 0.000 1.030 120 M CA -0.759 54.561 55.300 0.034 0.000 0.963 120 M CB 1.028 33.640 32.600 0.020 0.000 1.589 120 M HN 0.402 nan 8.290 nan 0.000 0.431 121 L N 5.753 126.990 121.223 0.023 0.000 2.499 121 L HA 0.123 4.463 4.340 0.000 0.000 0.273 121 L C -0.243 176.626 176.870 -0.000 0.000 1.195 121 L CA 0.055 54.898 54.840 0.003 0.000 0.882 121 L CB 0.137 42.197 42.059 0.002 0.000 1.133 121 L HN 0.732 nan 8.230 nan 0.000 0.483 135 I N -1.785 118.822 120.570 0.062 0.000 2.957 135 I HA 0.711 4.881 4.170 0.000 0.000 0.310 135 I C -2.312 173.903 176.117 0.163 0.000 1.063 135 I CA -3.298 58.063 61.300 0.102 0.000 1.033 135 I CB 2.100 40.153 38.000 0.088 0.000 1.230 135 I HN 0.339 nan 8.210 nan 0.000 0.447 136 P HA -0.062 nan 4.420 nan 0.000 0.218 136 P C 1.522 178.967 177.300 0.242 0.000 1.148 136 P CA 1.543 64.761 63.100 0.196 0.000 0.822 136 P CB 0.013 31.794 31.700 0.135 0.000 0.784 137 G N -0.456 108.476 108.800 0.219 0.000 2.586 137 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 137 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 137 G C 0.892 176.050 174.900 0.430 0.000 1.128 137 G CA 0.460 45.723 45.100 0.271 0.000 0.774 137 G HN 0.205 nan 8.290 nan 0.000 0.543 138 D N -0.279 120.330 120.400 0.349 0.000 2.355 138 D HA 0.040 4.680 4.640 0.000 0.000 0.218 138 D C 1.085 177.637 176.300 0.420 0.000 1.004 138 D CA -0.056 54.125 54.000 0.301 0.000 0.880 138 D CB -0.094 40.735 40.800 0.049 0.000 0.911 138 D HN 0.127 nan 8.370 nan 0.000 0.528 139 C N 0.488 120.061 119.300 0.455 0.000 2.611 139 C HA 0.383 4.843 4.460 0.000 0.000 0.416 139 C C 1.950 177.110 174.990 0.283 0.000 1.366 139 C CA 0.931 60.165 59.018 0.359 0.000 1.761 139 C CB -0.073 27.781 27.740 0.189 0.000 2.619 139 C HN 0.694 nan 8.230 nan 0.000 0.606 140 G N 1.654 110.564 108.800 0.184 0.000 2.232 140 G HA2 -0.015 3.945 3.960 0.000 0.000 0.226 140 G HA3 -0.015 3.945 3.960 0.000 0.000 0.226 140 G C 0.274 175.262 174.900 0.147 0.000 0.996 140 G CA 0.204 45.373 45.100 0.116 0.000 0.626 140 G HN 1.439 nan 8.290 nan 0.000 0.509 141 A N 2.144 125.087 122.820 0.205 0.000 2.498 141 A HA 0.577 4.898 4.320 0.000 0.000 0.239 141 A C -1.264 176.347 177.584 0.044 0.000 1.068 141 A CA 0.051 52.128 52.037 0.065 0.000 0.766 141 A CB 0.160 19.127 19.000 -0.055 0.000 1.003 141 A HN 0.326 nan 8.150 nan 0.000 0.497 142 P HA 0.241 nan 4.420 nan 0.000 0.278 142 P C -1.327 175.920 177.300 -0.089 0.000 1.238 142 P CA 0.000 62.943 63.100 -0.262 0.000 0.794 142 P CB 0.478 31.625 31.700 -0.921 0.000 0.955 143 Y N 1.257 121.421 120.300 -0.225 0.000 2.341 143 Y HA 0.347 4.897 4.550 0.000 0.000 0.340 143 Y C 0.836 176.665 175.900 -0.119 0.000 0.997 143 Y CA -0.682 57.342 58.100 -0.127 0.000 1.149 143 Y CB 0.984 39.419 38.460 -0.041 0.000 1.171 143 Y HN 0.158 nan 8.280 nan 0.000 0.494 144 V N 1.766 121.693 119.914 0.021 0.000 3.001 144 V HA 0.772 4.892 4.120 0.000 0.000 0.314 144 V C -0.814 175.461 176.094 0.302 0.000 1.099 144 V CA -0.689 61.670 62.300 0.098 0.000 0.989 144 V CB 2.438 34.257 31.823 -0.007 0.000 1.040 144 V HN 0.859 nan 8.190 nan 0.000 0.434 145 H N 0.409 119.601 119.070 0.203 0.000 3.016 145 H HA 0.591 5.147 4.556 -0.000 0.000 0.362 145 H C -1.560 173.701 175.328 -0.112 0.000 1.233 145 H CA -0.927 55.177 56.048 0.094 0.000 1.124 145 H CB 2.245 32.014 29.762 0.010 0.000 1.850 145 H HN 0.822 nan 8.280 nan 0.000 0.549 146 K N 1.532 121.642 120.400 -0.484 0.000 2.172 146 K HA 0.300 4.620 4.320 0.000 0.000 0.276 146 K C -0.411 175.931 176.600 -0.429 0.000 1.013 146 K CA -0.679 55.066 56.287 -0.902 0.000 0.913 146 K CB 1.204 32.883 32.500 -1.368 0.000 1.055 146 K HN 0.710 nan 8.250 nan 0.000 0.461 147 R N 3.543 123.814 120.500 -0.382 0.000 2.422 147 R HA 0.274 4.614 4.340 0.000 0.000 0.307 147 R C 0.110 176.301 176.300 -0.182 0.000 1.004 147 R CA 0.373 56.352 56.100 -0.202 0.000 0.882 147 R CB 0.825 31.033 30.300 -0.153 0.000 1.164 147 R HN 0.933 nan 8.270 nan 0.000 0.489 148 G N 3.732 112.443 108.800 -0.148 0.000 2.591 148 G HA2 -0.401 3.559 3.960 0.000 0.000 0.298 148 G HA3 -0.401 3.559 3.960 0.000 0.000 0.298 148 G C 0.272 175.075 174.900 -0.160 0.000 1.195 148 G CA 0.411 45.439 45.100 -0.120 0.000 0.989 148 G HN 0.624 nan 8.290 nan 0.000 0.551 149 N N 2.526 121.156 118.700 -0.117 0.000 2.280 149 N HA 0.206 4.946 4.740 0.000 0.000 0.192 149 N C 0.083 175.530 175.510 -0.105 0.000 1.109 149 N CA 0.798 53.788 53.050 -0.099 0.000 0.855 149 N CB 0.207 38.674 38.487 -0.034 0.000 0.974 149 N HN 0.571 nan 8.380 nan 0.000 0.482 150 D N -1.202 119.108 120.400 -0.150 0.000 2.392 150 D HA 0.283 4.923 4.640 0.000 0.000 0.246 150 D C -0.486 175.670 176.300 -0.239 0.000 1.013 150 D CA -0.361 53.595 54.000 -0.073 0.000 0.993 150 D CB 1.293 42.090 40.800 -0.005 0.000 1.219 150 D HN -0.085 nan 8.370 nan 0.000 0.538 151 W N 0.248 121.515 121.300 -0.055 0.000 2.627 151 W HA 0.484 5.144 4.660 -0.000 0.000 0.339 151 W C -0.525 175.922 176.519 -0.119 0.000 1.058 151 W CA -0.591 56.696 57.345 -0.097 0.000 1.223 151 W CB 1.453 30.875 29.460 -0.063 0.000 1.389 151 W HN -0.079 nan 8.180 nan 0.000 0.541 152 V N 3.439 123.341 119.914 -0.021 0.000 2.604 152 V HA 0.490 4.610 4.120 0.000 0.000 0.305 152 V C -0.708 175.352 176.094 -0.057 0.000 1.043 152 V CA -1.215 61.020 62.300 -0.108 0.000 0.888 152 V CB 1.609 33.219 31.823 -0.355 0.000 0.995 152 V HN 0.333 nan 8.190 nan 0.000 0.429 153 V N 5.226 125.142 119.914 0.004 0.000 2.532 153 V HA 0.467 4.587 4.120 0.000 0.000 0.295 153 V C 0.628 176.736 176.094 0.022 0.000 1.041 153 V CA 0.217 62.488 62.300 -0.048 0.000 0.926 153 V CB 1.459 33.168 31.823 -0.189 0.000 0.992 153 V HN 1.231 nan 8.190 nan 0.000 0.457 154 C N 3.178 122.507 119.300 0.049 0.000 3.911 154 C HA 0.851 5.311 4.460 0.000 0.000 0.318 154 C C 0.637 175.632 174.990 0.009 0.000 1.643 154 C CA 0.048 59.101 59.018 0.058 0.000 1.845 154 C CB -0.964 26.852 27.740 0.125 0.000 2.981 154 C HN 1.338 nan 8.230 nan 0.000 0.656 155 G N 0.446 109.260 108.800 0.023 0.000 2.451 155 G HA2 0.599 4.559 3.960 0.000 0.000 0.292 155 G HA3 0.599 4.559 3.960 0.000 0.000 0.292 155 G C -1.562 173.324 174.900 -0.023 0.000 1.427 155 G CA 0.256 45.346 45.100 -0.017 0.000 0.792 155 G HN 1.225 nan 8.290 nan 0.000 0.498 156 V N -2.100 117.777 119.914 -0.062 0.000 2.709 156 V HA 0.759 4.879 4.120 0.000 0.000 0.308 156 V C -0.134 175.935 176.094 -0.041 0.000 1.062 156 V CA -1.180 61.090 62.300 -0.049 0.000 0.901 156 V CB 1.302 33.024 31.823 -0.168 0.000 1.003 156 V HN 1.104 nan 8.190 nan 0.000 0.425 157 H N 3.652 122.776 119.070 0.090 0.000 3.004 157 H HA 0.580 5.136 4.556 0.000 0.000 0.316 157 H C 0.683 176.058 175.328 0.078 0.000 1.014 157 H CA 0.957 57.117 56.048 0.188 0.000 1.454 157 H CB 1.687 31.634 29.762 0.310 0.000 1.472 157 H HN 1.037 nan 8.280 nan 0.000 0.571 158 A N 3.665 126.185 122.820 -0.501 0.000 2.066 158 A HA 0.660 4.980 4.320 0.000 0.000 0.198 158 A C 0.244 177.707 177.584 -0.203 0.000 1.405 158 A CA 0.554 52.456 52.037 -0.226 0.000 0.973 158 A CB 0.217 19.153 19.000 -0.106 0.000 1.026 158 A HN 0.855 nan 8.150 nan 0.000 0.474 159 A N -1.321 121.259 122.820 -0.400 0.000 2.612 159 A HA 0.800 5.120 4.320 0.000 0.000 0.293 159 A C -0.859 176.699 177.584 -0.042 0.000 1.075 159 A CA 0.086 52.035 52.037 -0.147 0.000 0.680 159 A CB 0.612 19.573 19.000 -0.064 0.000 1.279 159 A HN 1.769 nan 8.150 nan 0.000 0.411 160 A N 0.218 123.083 122.820 0.075 0.000 2.549 160 A HA 0.865 5.185 4.320 0.000 0.000 0.297 160 A C 0.019 177.649 177.584 0.076 0.000 1.061 160 A CA 0.125 52.240 52.037 0.131 0.000 0.690 160 A CB 0.822 19.948 19.000 0.209 0.000 1.287 160 A HN 2.130 nan 8.150 nan 0.000 0.402 161 T N -0.289 114.304 114.554 0.065 0.000 2.898 161 T HA 0.277 4.627 4.350 0.000 0.000 0.301 161 T C 0.911 175.637 174.700 0.043 0.000 1.049 161 T CA -0.052 62.074 62.100 0.043 0.000 1.095 161 T CB 0.672 69.561 68.868 0.035 0.000 0.976 161 T HN 0.634 nan 8.240 nan 0.000 0.539 162 K N 0.833 121.252 120.400 0.032 0.000 2.063 162 K HA -0.024 4.296 4.320 0.000 0.000 0.208 162 K C 1.214 177.832 176.600 0.029 0.000 1.048 162 K CA 1.388 57.692 56.287 0.030 0.000 0.928 162 K CB -0.137 32.376 32.500 0.022 0.000 0.713 162 K HN 0.829 nan 8.250 nan 0.000 0.442 163 S N -2.966 112.750 115.700 0.025 0.000 2.685 163 S HA 0.597 5.067 4.470 0.000 0.000 0.282 163 S C 0.528 175.142 174.600 0.024 0.000 1.159 163 S CA -0.320 57.894 58.200 0.024 0.000 0.833 163 S CB 1.948 65.159 63.200 0.018 0.000 1.151 163 S HN 0.321 nan 8.310 nan 0.000 0.485 164 G N 1.249 110.062 108.800 0.022 0.000 2.157 164 G HA2 -0.140 3.820 3.960 0.000 0.000 0.239 164 G HA3 -0.140 3.820 3.960 0.000 0.000 0.239 164 G C 0.264 175.177 174.900 0.022 0.000 0.982 164 G CA 0.489 45.600 45.100 0.019 0.000 0.650 164 G HN 2.384 nan 8.290 nan 0.000 0.527 165 N N -2.081 116.637 118.700 0.029 0.000 2.990 165 N HA -0.150 4.590 4.740 0.000 0.000 0.247 165 N C -0.351 175.184 175.510 0.041 0.000 1.096 165 N CA 1.707 54.776 53.050 0.031 0.000 0.797 165 N CB -2.414 36.085 38.487 0.020 0.000 1.114 165 N HN 0.852 nan 8.380 nan 0.000 0.549 166 T N 0.514 115.097 114.554 0.049 0.000 2.829 166 T HA 0.732 5.082 4.350 0.000 0.000 0.282 166 T C 0.473 175.230 174.700 0.095 0.000 0.990 166 T CA 0.063 62.199 62.100 0.059 0.000 1.028 166 T CB 1.838 70.731 68.868 0.042 0.000 0.951 166 T HN 0.717 nan 8.240 nan 0.000 0.460 167 V N 0.657 120.648 119.914 0.128 0.000 3.074 167 V HA 0.946 5.066 4.120 0.000 0.000 0.314 167 V C -0.907 175.274 176.094 0.146 0.000 1.117 167 V CA -0.929 61.496 62.300 0.208 0.000 1.014 167 V CB 2.032 34.070 31.823 0.358 0.000 1.057 167 V HN 0.575 nan 8.190 nan 0.000 0.438 168 V N 1.335 121.297 119.914 0.081 0.000 2.638 168 V HA 0.538 4.658 4.120 0.000 0.000 0.306 168 V C 0.050 176.017 176.094 -0.211 0.000 1.052 168 V CA -0.267 61.998 62.300 -0.059 0.000 0.885 168 V CB 1.651 33.424 31.823 -0.082 0.000 0.999 168 V HN 1.384 nan 8.190 nan 0.000 0.424 169 C N 2.868 121.901 119.300 -0.444 0.000 2.358 169 C HA 0.938 5.398 4.460 0.000 0.000 0.342 169 C C 0.728 175.523 174.990 -0.325 0.000 1.234 169 C CA -0.931 57.707 59.018 -0.633 0.000 1.969 169 C CB 0.329 27.251 27.740 -1.363 0.000 2.346 169 C HN 1.117 nan 8.230 nan 0.000 0.525 170 A N 2.929 125.643 122.820 -0.177 0.000 2.407 170 A HA 0.622 4.942 4.320 0.000 0.000 0.248 170 A C 0.346 177.954 177.584 0.040 0.000 1.082 170 A CA 0.229 52.252 52.037 -0.023 0.000 0.785 170 A CB 0.022 19.079 19.000 0.096 0.000 1.020 170 A HN 2.246 nan 8.150 nan 0.000 0.489 171 V N 0.384 120.254 119.914 -0.073 0.000 3.074 171 V HA 0.558 4.678 4.120 0.000 0.000 0.314 171 V C -0.227 175.549 176.094 -0.531 0.000 1.117 171 V CA -1.114 61.012 62.300 -0.290 0.000 1.014 171 V CB 1.092 32.733 31.823 -0.304 0.000 1.057 171 V HN 0.969 nan 8.190 nan 0.000 0.438 172 Q N 1.558 120.735 119.800 -1.038 0.000 2.369 172 Q HA 0.415 4.755 4.340 0.000 0.000 0.295 172 Q C 0.625 176.508 176.000 -0.195 0.000 1.075 172 Q CA 0.505 55.815 55.803 -0.822 0.000 0.941 172 Q CB 0.558 28.935 28.738 -0.602 0.000 1.260 172 Q HN 1.195 nan 8.270 nan 0.000 0.417 173 A N 1.242 123.967 122.820 -0.158 0.000 2.483 173 A HA 0.526 4.846 4.320 0.000 0.000 0.238 173 A C 0.471 177.953 177.584 -0.170 0.000 1.070 173 A CA 0.688 52.592 52.037 -0.221 0.000 0.770 173 A CB 0.089 18.983 19.000 -0.177 0.000 1.008 173 A HN 0.773 nan 8.150 nan 0.000 0.497 174 G N 0.780 109.439 108.800 -0.235 0.000 2.238 174 G HA2 0.437 4.397 3.960 0.000 0.000 0.276 174 G HA3 0.437 4.397 3.960 0.000 0.000 0.276 174 G C -1.333 173.526 174.900 -0.069 0.000 1.744 174 G CA -0.626 44.409 45.100 -0.108 0.000 0.912 174 G HN 0.854 nan 8.290 nan 0.000 0.744 175 E N -0.016 120.148 120.200 -0.060 0.000 2.222 175 E HA 0.867 5.217 4.350 0.000 0.000 0.272 175 E C 0.485 177.079 176.600 -0.010 0.000 0.982 175 E CA 0.405 56.789 56.400 -0.026 0.000 0.842 175 E CB 1.754 31.430 29.700 -0.040 0.000 1.144 175 E HN 1.392 nan 8.360 nan 0.000 0.397 176 G N 1.744 110.545 108.800 0.001 0.000 2.523 176 G HA2 0.147 4.107 3.960 0.000 0.000 0.291 176 G HA3 0.147 4.107 3.960 0.000 0.000 0.291 176 G C -0.295 174.604 174.900 -0.001 0.000 1.450 176 G CA -0.572 44.527 45.100 -0.002 0.000 0.790 176 G HN 0.492 nan 8.290 nan 0.000 0.496 177 E N -0.660 119.538 120.200 -0.004 0.000 2.338 177 E HA -0.093 4.257 4.350 0.000 0.000 0.197 177 E C 2.227 178.824 176.600 -0.006 0.000 1.007 177 E CA 1.519 57.916 56.400 -0.005 0.000 0.849 177 E CB 0.138 29.835 29.700 -0.006 0.000 0.774 177 E HN 0.539 nan 8.360 nan 0.000 0.506 178 T N -2.268 112.282 114.554 -0.007 0.000 3.081 178 T HA 0.354 4.704 4.350 0.000 0.000 0.250 178 T C 0.571 175.264 174.700 -0.012 0.000 1.100 178 T CA -0.054 62.039 62.100 -0.012 0.000 1.038 178 T CB 0.464 69.323 68.868 -0.016 0.000 0.962 178 T HN 0.050 nan 8.240 nan 0.000 0.516 179 A N 1.204 124.022 122.820 -0.004 0.000 2.306 179 A HA 0.745 5.065 4.320 0.000 0.000 0.330 179 A C -0.274 177.313 177.584 0.005 0.000 1.146 179 A CA -0.919 51.118 52.037 0.000 0.000 0.827 179 A CB 0.679 19.694 19.000 0.026 0.000 1.178 179 A HN 0.473 nan 8.150 nan 0.000 0.490 180 L N 1.900 123.125 121.223 0.003 0.000 2.361 180 L HA 0.464 4.804 4.340 0.000 0.000 0.278 180 L C 0.452 177.333 176.870 0.018 0.000 1.113 180 L CA 0.609 55.452 54.840 0.005 0.000 0.849 180 L CB 0.003 42.061 42.059 -0.001 0.000 1.155 180 L HN 1.008 nan 8.230 nan 0.000 0.452 181 E N 0.000 120.207 120.200 0.012 0.000 2.725 181 E HA 0.000 4.350 4.350 0.000 0.000 0.291 181 E CA 0.000 56.406 56.400 0.010 0.000 0.976 181 E CB 0.000 29.713 29.700 0.021 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440