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 3fk3_1_B DATA FIRST_RESID 6 DATA SEQUENCE GARIKTLSVS RPIIYGNTAK KXGSVKPPNA PAEHTHLWTI FVRGPQNEDI DATA SEQUENCE SYFIKKVVFK LHDTYPNPVR SIEAPPFELT ETGWGEFDIN IKVYFVEEAN DATA SEQUENCE EKVLNFYHRL RLHPXXXXXX XXXXXXXXXX XXXXXXXXEV SSVYFDEIVF DATA SEQUENCE NEPNEEFFKI LXSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.898 174.900 -0.003 0.000 0.946 6 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 7 A N 0.589 123.407 122.820 -0.004 0.000 2.449 7 A HA 0.971 5.291 4.320 0.000 0.000 0.302 7 A C -0.368 177.213 177.584 -0.006 0.000 1.048 7 A CA -0.683 51.351 52.037 -0.005 0.000 0.708 7 A CB 1.725 20.722 19.000 -0.005 0.000 1.274 7 A HN 0.748 nan 8.150 nan 0.000 0.410 8 R N 1.281 121.777 120.500 -0.006 0.000 2.725 8 R HA 0.527 4.867 4.340 0.000 0.000 0.277 8 R C -1.172 175.122 176.300 -0.009 0.000 0.987 8 R CA -0.771 55.325 56.100 -0.007 0.000 0.901 8 R CB 2.079 32.376 30.300 -0.006 0.000 1.207 8 R HN 0.691 nan 8.270 nan 0.000 0.463 9 I N 2.299 122.863 120.570 -0.011 0.000 2.395 9 I HA 0.255 4.425 4.170 0.000 0.000 0.289 9 I C 0.254 176.363 176.117 -0.012 0.000 1.023 9 I CA -0.021 61.271 61.300 -0.013 0.000 1.350 9 I CB 0.899 38.889 38.000 -0.015 0.000 1.409 9 I HN 0.344 nan 8.210 nan 0.000 0.507 10 K N 4.023 124.415 120.400 -0.013 0.000 2.482 10 K HA 0.403 4.723 4.320 0.000 0.000 0.257 10 K C -0.813 175.780 176.600 -0.011 0.000 0.969 10 K CA -0.579 55.702 56.287 -0.010 0.000 0.842 10 K CB 2.254 34.750 32.500 -0.007 0.000 1.359 10 K HN 0.498 nan 8.250 nan 0.000 0.441 11 T N 2.582 117.132 114.554 -0.007 0.000 2.902 11 T HA 0.030 4.380 4.350 0.000 0.000 0.301 11 T C 0.165 174.865 174.700 0.000 0.000 1.012 11 T CA -0.154 61.944 62.100 -0.004 0.000 1.151 11 T CB 0.055 68.924 68.868 0.002 0.000 0.946 11 T HN 0.366 nan 8.240 nan 0.000 0.542 12 L N 4.534 125.755 121.223 -0.003 0.000 2.410 12 L HA 0.419 4.759 4.340 0.000 0.000 0.273 12 L C 0.312 177.206 176.870 0.041 0.000 1.152 12 L CA 0.534 55.377 54.840 0.006 0.000 0.855 12 L CB 0.380 42.422 42.059 -0.028 0.000 1.129 12 L HN 0.783 nan 8.230 nan 0.000 0.463 13 S N 3.888 119.621 115.700 0.056 0.000 2.546 13 S HA 0.855 5.325 4.470 0.000 0.000 0.274 13 S C -1.159 173.496 174.600 0.091 0.000 1.121 13 S CA -0.817 57.429 58.200 0.076 0.000 0.887 13 S CB 1.769 64.995 63.200 0.043 0.000 1.094 13 S HN 0.448 nan 8.310 nan 0.000 0.474 14 V N 1.945 121.929 119.914 0.117 0.000 2.638 14 V HA 0.653 4.773 4.120 0.000 0.000 0.306 14 V C -0.164 175.990 176.094 0.101 0.000 1.052 14 V CA -0.569 61.783 62.300 0.086 0.000 0.885 14 V CB 2.026 33.865 31.823 0.026 0.000 0.999 14 V HN 0.993 nan 8.190 nan 0.000 0.424 15 S N 4.284 120.000 115.700 0.027 0.000 2.525 15 S HA 0.706 5.176 4.470 0.000 0.000 0.290 15 S C -0.545 174.048 174.600 -0.013 0.000 1.152 15 S CA -0.819 57.377 58.200 -0.006 0.000 1.072 15 S CB 1.023 64.206 63.200 -0.030 0.000 1.027 15 S HN 0.558 nan 8.310 nan 0.000 0.500 16 R N 2.922 123.410 120.500 -0.020 0.000 2.483 16 R HA 0.403 4.743 4.340 0.000 0.000 0.303 16 R C -2.976 173.382 176.300 0.097 0.000 0.987 16 R CA -2.426 53.672 56.100 -0.002 0.000 0.881 16 R CB 1.355 31.530 30.300 -0.208 0.000 1.177 16 R HN 0.415 nan 8.270 nan 0.000 0.451 17 P HA 0.173 nan 4.420 nan 0.000 0.268 17 P C -0.416 177.123 177.300 0.398 0.000 1.205 17 P CA -0.239 63.005 63.100 0.240 0.000 0.771 17 P CB 1.009 32.902 31.700 0.321 0.000 0.858 18 I N 2.955 123.787 120.570 0.438 0.000 2.686 18 I HA 0.417 4.587 4.170 0.000 0.000 0.295 18 I C -0.966 175.483 176.117 0.554 0.000 1.114 18 I CA -1.127 60.451 61.300 0.464 0.000 1.038 18 I CB 1.839 40.055 38.000 0.360 0.000 1.238 18 I HN 0.196 nan 8.210 nan 0.000 0.420 19 I N 7.897 128.740 120.570 0.455 0.000 2.465 19 I HA 0.477 4.647 4.170 0.000 0.000 0.291 19 I C -1.394 174.978 176.117 0.426 0.000 1.014 19 I CA -0.696 60.816 61.300 0.354 0.000 1.093 19 I CB 1.511 39.602 38.000 0.152 0.000 1.267 19 I HN 0.567 nan 8.210 nan 0.000 0.431 20 Y N 3.787 124.175 120.300 0.146 0.000 2.609 20 Y HA 0.939 5.489 4.550 0.000 0.000 0.336 20 Y C -0.177 175.493 175.900 -0.383 0.000 1.129 20 Y CA -0.649 57.397 58.100 -0.091 0.000 1.040 20 Y CB 1.573 40.129 38.460 0.161 0.000 1.310 20 Y HN 0.793 nan 8.280 nan 0.000 0.460 21 G N 1.360 109.676 108.800 -0.806 0.000 2.291 21 G HA2 0.225 4.185 3.960 0.000 0.000 0.249 21 G HA3 0.225 4.185 3.960 0.000 0.000 0.249 21 G C -2.167 172.065 174.900 -1.114 0.000 1.340 21 G CA -0.569 43.868 45.100 -1.106 0.000 1.017 21 G HN 1.449 nan 8.290 nan 0.000 0.470 22 N N -0.506 117.906 118.700 -0.481 0.000 2.329 22 N HA 0.664 5.404 4.740 0.000 0.000 0.282 22 N C -0.502 175.108 175.510 0.166 0.000 1.198 22 N CA 0.335 53.346 53.050 -0.065 0.000 0.790 22 N CB 2.200 40.679 38.487 -0.013 0.000 1.579 22 N HN 1.122 nan 8.380 nan 0.000 0.475 23 T N -1.706 113.014 114.554 0.275 0.000 2.940 23 T HA 0.895 5.246 4.350 0.000 0.000 0.288 23 T C -0.342 174.472 174.700 0.189 0.000 1.033 23 T CA -0.792 61.426 62.100 0.196 0.000 1.033 23 T CB 1.663 70.634 68.868 0.171 0.000 1.079 23 T HN 0.875 nan 8.240 nan 0.000 0.496 24 A N 1.133 124.045 122.820 0.153 0.000 2.572 24 A HA 0.809 5.130 4.320 0.000 0.000 0.295 24 A C -0.992 176.692 177.584 0.166 0.000 1.072 24 A CA -0.973 51.184 52.037 0.200 0.000 0.691 24 A CB 1.777 20.879 19.000 0.169 0.000 1.291 24 A HN 0.934 nan 8.150 nan 0.000 0.404 25 K N 1.226 121.730 120.400 0.173 0.000 2.464 25 K HA 0.420 4.741 4.320 0.000 0.000 0.253 25 K C -0.600 175.954 176.600 -0.076 0.000 0.933 25 K CA -0.606 55.719 56.287 0.063 0.000 0.801 25 K CB 2.173 34.692 32.500 0.032 0.000 1.271 25 K HN 0.775 nan 8.250 nan 0.000 0.430 29 S N -0.956 114.743 115.700 -0.002 0.000 2.731 29 S HA 0.454 4.925 4.470 0.000 0.000 0.244 29 S C 0.327 174.926 174.600 -0.001 0.000 1.084 29 S CA 0.671 58.871 58.200 0.001 0.000 0.877 29 S CB 0.591 63.791 63.200 -0.000 0.000 0.798 29 S HN 0.768 nan 8.310 nan 0.000 0.496 30 V N 3.036 122.947 119.914 -0.004 0.000 2.398 30 V HA 0.510 4.631 4.120 0.000 0.000 0.286 30 V C -0.480 175.610 176.094 -0.007 0.000 1.026 30 V CA -0.706 61.590 62.300 -0.007 0.000 0.868 30 V CB 1.312 33.130 31.823 -0.009 0.000 0.982 30 V HN 0.274 nan 8.190 nan 0.000 0.443 31 K N 3.990 124.385 120.400 -0.008 0.000 2.139 31 K HA 0.658 4.978 4.320 0.000 0.000 0.243 31 K C -2.318 174.272 176.600 -0.016 0.000 0.983 31 K CA -1.569 54.713 56.287 -0.009 0.000 0.890 31 K CB 0.949 33.444 32.500 -0.009 0.000 1.090 31 K HN 0.462 nan 8.250 nan 0.000 0.445 32 P HA 0.070 nan 4.420 nan 0.000 0.274 32 P C -1.917 175.366 177.300 -0.030 0.000 1.260 32 P CA -0.953 62.132 63.100 -0.025 0.000 0.793 32 P CB -0.030 31.654 31.700 -0.028 0.000 1.048 33 P HA -0.072 nan 4.420 nan 0.000 0.213 33 P C 0.170 177.446 177.300 -0.040 0.000 1.170 33 P CA 1.488 64.569 63.100 -0.032 0.000 0.889 33 P CB 0.107 31.790 31.700 -0.028 0.000 0.782 34 N N -0.226 118.448 118.700 -0.044 0.000 2.538 34 N HA 0.335 5.075 4.740 0.000 0.000 0.291 34 N C -0.401 175.064 175.510 -0.076 0.000 1.323 34 N CA -0.201 52.816 53.050 -0.055 0.000 0.934 34 N CB 0.297 38.757 38.487 -0.045 0.000 1.255 34 N HN 0.153 nan 8.380 nan 0.000 0.509 35 A N 1.067 123.838 122.820 -0.081 0.000 2.328 35 A HA 0.560 4.881 4.320 0.000 0.000 0.284 35 A C -2.066 175.391 177.584 -0.210 0.000 1.160 35 A CA -1.096 50.874 52.037 -0.112 0.000 0.818 35 A CB 0.109 19.080 19.000 -0.050 0.000 1.087 35 A HN 0.033 nan 8.150 nan 0.000 0.504 36 P HA 0.099 nan 4.420 nan 0.000 0.261 36 P C 0.921 177.967 177.300 -0.423 0.000 1.173 36 P CA 0.742 63.514 63.100 -0.548 0.000 0.760 36 P CB 0.753 31.799 31.700 -1.091 0.000 0.783 37 A N 4.100 126.751 122.820 -0.281 0.000 1.972 37 A HA -0.180 4.141 4.320 0.000 0.000 0.219 37 A C 1.609 179.117 177.584 -0.127 0.000 1.169 37 A CA 1.396 53.337 52.037 -0.160 0.000 0.635 37 A CB -0.512 18.419 19.000 -0.114 0.000 0.810 37 A HN 0.510 nan 8.150 nan 0.000 0.446 38 E N 0.103 120.167 120.200 -0.226 0.000 2.489 38 E HA 0.041 4.392 4.350 0.000 0.000 0.193 38 E C -0.306 176.280 176.600 -0.024 0.000 1.057 38 E CA -0.062 56.252 56.400 -0.142 0.000 0.866 38 E CB -0.373 29.161 29.700 -0.277 0.000 0.916 38 E HN 0.761 nan 8.360 nan 0.000 0.500 39 H N 0.427 119.367 119.070 -0.217 0.000 2.848 39 H HA 0.039 4.595 4.556 0.000 0.000 0.341 39 H C 1.291 176.695 175.328 0.128 0.000 1.060 39 H CA 0.672 56.694 56.048 -0.042 0.000 1.444 39 H CB 1.007 30.731 29.762 -0.064 0.000 1.446 39 H HN 0.052 nan 8.280 nan 0.000 0.583 40 T N -0.642 114.132 114.554 0.367 0.000 2.969 40 T HA 0.079 4.430 4.350 0.000 0.000 0.250 40 T C 0.571 175.405 174.700 0.225 0.000 1.021 40 T CA 0.086 62.380 62.100 0.323 0.000 1.003 40 T CB 0.491 69.635 68.868 0.460 0.000 1.040 40 T HN 0.556 nan 8.240 nan 0.000 0.492 41 H N -0.007 119.169 119.070 0.177 0.000 2.622 41 H HA 0.573 5.129 4.556 0.000 0.000 0.363 41 H C -1.102 174.317 175.328 0.153 0.000 1.151 41 H CA -0.884 55.259 56.048 0.158 0.000 1.184 41 H CB 2.415 32.274 29.762 0.163 0.000 1.643 41 H HN 0.087 nan 8.280 nan 0.000 0.531 42 L N 3.240 124.575 121.223 0.187 0.000 2.307 42 L HA 0.285 4.625 4.340 0.000 0.000 0.282 42 L C -0.708 176.283 176.870 0.201 0.000 1.051 42 L CA -0.528 54.362 54.840 0.084 0.000 0.804 42 L CB 0.871 42.941 42.059 0.019 0.000 1.197 42 L HN 0.528 nan 8.230 nan 0.000 0.431 43 W N 1.846 123.184 121.300 0.064 0.000 3.127 43 W HA 0.557 5.217 4.660 0.000 0.000 0.330 43 W C -1.706 174.818 176.519 0.008 0.000 1.187 43 W CA -0.829 56.534 57.345 0.030 0.000 1.198 43 W CB 1.215 30.672 29.460 -0.005 0.000 1.408 43 W HN 0.261 nan 8.180 nan 0.000 0.529 44 T N 3.322 118.087 114.554 0.351 0.000 2.809 44 T HA 0.405 4.755 4.350 0.000 0.000 0.284 44 T C -0.793 174.107 174.700 0.334 0.000 0.992 44 T CA -0.385 61.865 62.100 0.249 0.000 0.957 44 T CB 1.875 70.834 68.868 0.152 0.000 0.942 44 T HN 0.388 nan 8.240 nan 0.000 0.439 45 I N 5.034 125.717 120.570 0.188 0.000 2.392 45 I HA 0.776 4.946 4.170 0.000 0.000 0.295 45 I C -1.190 174.813 176.117 -0.190 0.000 0.985 45 I CA -0.925 60.293 61.300 -0.138 0.000 1.221 45 I CB 0.389 38.168 38.000 -0.369 0.000 1.366 45 I HN 0.649 nan 8.210 nan 0.000 0.467 46 F N 5.602 125.483 119.950 -0.115 0.000 2.668 46 F HA 0.799 5.326 4.527 0.000 0.000 0.309 46 F C -1.880 174.144 175.800 0.374 0.000 1.117 46 F CA -1.104 56.990 58.000 0.156 0.000 0.951 46 F CB 1.001 40.065 39.000 0.107 0.000 1.323 46 F HN 0.105 nan 8.300 nan 0.000 0.451 47 V N 2.828 123.145 119.914 0.673 0.000 2.531 47 V HA 0.777 4.897 4.120 0.000 0.000 0.301 47 V C -0.551 175.885 176.094 0.569 0.000 1.034 47 V CA -0.643 61.989 62.300 0.553 0.000 0.865 47 V CB 1.725 33.780 31.823 0.386 0.000 0.995 47 V HN 1.032 nan 8.190 nan 0.000 0.424 48 R N 2.944 123.759 120.500 0.524 0.000 2.831 48 R HA 0.882 5.222 4.340 0.000 0.000 0.266 48 R C -0.150 176.347 176.300 0.329 0.000 1.051 48 R CA -0.761 55.574 56.100 0.392 0.000 0.943 48 R CB 1.770 32.247 30.300 0.295 0.000 1.228 48 R HN 0.719 nan 8.270 nan 0.000 0.467 49 G N 0.646 109.604 108.800 0.265 0.000 2.462 49 G HA2 0.533 4.493 3.960 0.000 0.000 0.319 49 G HA3 0.533 4.493 3.960 0.000 0.000 0.319 49 G C -2.404 172.581 174.900 0.141 0.000 1.171 49 G CA -1.843 43.413 45.100 0.259 0.000 0.920 49 G HN 0.469 nan 8.290 nan 0.000 0.499 50 P HA 0.121 nan 4.420 nan 0.000 0.268 50 P C -0.525 176.785 177.300 0.017 0.000 1.205 50 P CA 0.242 63.324 63.100 -0.030 0.000 0.771 50 P CB 1.011 32.759 31.700 0.080 0.000 0.858 51 Q N 0.952 120.731 119.800 -0.035 0.000 2.452 51 Q HA -0.264 4.076 4.340 0.000 0.000 0.248 51 Q C 0.444 176.446 176.000 0.004 0.000 0.874 51 Q CA 1.283 57.080 55.803 -0.011 0.000 1.208 51 Q CB -2.896 25.851 28.738 0.015 0.000 1.569 51 Q HN 0.669 nan 8.270 nan 0.000 0.579 52 N N -0.404 118.301 118.700 0.009 0.000 2.725 52 N HA -0.219 4.521 4.740 0.000 0.000 0.249 52 N C -0.549 174.998 175.510 0.061 0.000 1.103 52 N CA 1.552 54.617 53.050 0.026 0.000 0.707 52 N CB -0.284 38.193 38.487 -0.016 0.000 1.043 52 N HN 0.801 nan 8.380 nan 0.000 0.553 53 E N -0.847 119.410 120.200 0.095 0.000 2.390 53 E HA 0.156 4.506 4.350 0.000 0.000 0.261 53 E C -0.184 176.525 176.600 0.182 0.000 1.076 53 E CA -0.591 55.882 56.400 0.122 0.000 0.905 53 E CB 0.559 30.338 29.700 0.132 0.000 0.984 53 E HN 0.318 nan 8.360 nan 0.000 0.427 54 D N 1.300 121.810 120.400 0.184 0.000 2.525 54 D HA -0.061 4.579 4.640 0.000 0.000 0.235 54 D C 0.560 177.117 176.300 0.429 0.000 1.137 54 D CA 0.423 54.572 54.000 0.248 0.000 0.868 54 D CB 0.411 41.341 40.800 0.216 0.000 1.180 54 D HN 0.578 nan 8.370 nan 0.000 0.465 55 I N 0.164 120.929 120.570 0.326 0.000 4.327 55 I HA 0.132 4.302 4.170 0.000 0.000 0.331 55 I C 1.470 177.473 176.117 -0.189 0.000 1.348 55 I CA -0.261 61.091 61.300 0.087 0.000 1.152 55 I CB 0.113 38.119 38.000 0.010 0.000 1.151 55 I HN 0.287 nan 8.210 nan 0.000 0.410 56 S N 1.571 117.390 115.700 0.199 0.000 2.507 56 S HA -0.220 4.250 4.470 0.000 0.000 0.235 56 S C 2.047 176.744 174.600 0.162 0.000 0.988 56 S CA 0.997 59.338 58.200 0.235 0.000 0.944 56 S CB -1.089 62.275 63.200 0.273 0.000 0.762 56 S HN 0.779 nan 8.310 nan 0.000 0.526 57 Y N 1.473 121.853 120.300 0.134 0.000 2.352 57 Y HA 0.107 4.657 4.550 0.000 0.000 0.292 57 Y C 1.786 177.863 175.900 0.295 0.000 1.136 57 Y CA 0.676 58.892 58.100 0.194 0.000 1.227 57 Y CB -0.764 37.815 38.460 0.198 0.000 0.991 57 Y HN 0.433 nan 8.280 nan 0.000 0.545 58 F N -0.671 119.069 119.950 -0.350 0.000 2.711 58 F HA 0.459 4.986 4.527 0.000 0.000 0.296 58 F C 0.163 176.070 175.800 0.178 0.000 1.096 58 F CA -1.103 56.852 58.000 -0.074 0.000 1.280 58 F CB -0.128 38.725 39.000 -0.245 0.000 1.060 58 F HN -0.190 nan 8.300 nan 0.000 0.608 59 I N 2.984 123.290 120.570 -0.440 0.000 2.304 59 I HA 0.201 4.371 4.170 0.000 0.000 0.291 59 I C 1.193 177.213 176.117 -0.161 0.000 1.018 59 I CA -0.342 60.775 61.300 -0.304 0.000 1.260 59 I CB 1.782 39.404 38.000 -0.630 0.000 1.390 59 I HN 0.186 nan 8.210 nan 0.000 0.475 60 K N 6.411 126.762 120.400 -0.082 0.000 2.098 60 K HA 0.107 4.427 4.320 0.000 0.000 0.203 60 K C 0.561 177.141 176.600 -0.033 0.000 1.051 60 K CA 1.024 57.312 56.287 0.002 0.000 0.957 60 K CB 0.466 32.983 32.500 0.030 0.000 0.738 60 K HN 0.482 nan 8.250 nan 0.000 0.447 61 K N 0.291 120.568 120.400 -0.205 0.000 2.557 61 K HA 0.255 4.575 4.320 0.000 0.000 0.261 61 K C -1.992 174.388 176.600 -0.366 0.000 0.932 61 K CA -0.716 55.444 56.287 -0.213 0.000 0.829 61 K CB 2.461 34.808 32.500 -0.254 0.000 1.358 61 K HN -0.097 nan 8.250 nan 0.000 0.430 62 V N 3.134 122.831 119.914 -0.362 0.000 2.531 62 V HA 0.428 4.548 4.120 0.000 0.000 0.301 62 V C -0.671 175.169 176.094 -0.423 0.000 1.034 62 V CA -0.897 61.130 62.300 -0.454 0.000 0.865 62 V CB 1.828 33.306 31.823 -0.573 0.000 0.995 62 V HN 0.488 nan 8.190 nan 0.000 0.424 63 V N 5.201 124.851 119.914 -0.439 0.000 2.417 63 V HA 0.530 4.650 4.120 0.000 0.000 0.291 63 V C -0.760 175.043 176.094 -0.486 0.000 1.024 63 V CA -0.455 61.653 62.300 -0.320 0.000 0.861 63 V CB 1.579 33.355 31.823 -0.077 0.000 0.985 63 V HN 0.699 nan 8.190 nan 0.000 0.436 64 F N 3.699 123.650 119.950 0.001 0.000 2.361 64 F HA 0.515 5.042 4.527 0.000 0.000 0.364 64 F C 0.333 176.150 175.800 0.029 0.000 1.117 64 F CA -0.780 57.223 58.000 0.006 0.000 1.071 64 F CB 1.465 40.499 39.000 0.057 0.000 1.188 64 F HN 0.300 nan 8.300 nan 0.000 0.464 65 K N 5.174 125.669 120.400 0.158 0.000 2.284 65 K HA 0.457 4.778 4.320 0.000 0.000 0.287 65 K C -1.057 175.641 176.600 0.164 0.000 1.081 65 K CA 0.028 56.389 56.287 0.123 0.000 0.910 65 K CB 0.170 32.710 32.500 0.066 0.000 1.088 65 K HN 0.645 nan 8.250 nan 0.000 0.478 66 L N 2.614 123.926 121.223 0.147 0.000 2.400 66 L HA 0.359 4.699 4.340 0.000 0.000 0.264 66 L C 0.956 177.852 176.870 0.043 0.000 1.061 66 L CA -1.272 53.649 54.840 0.136 0.000 0.799 66 L CB 0.609 42.661 42.059 -0.012 0.000 1.240 66 L HN 0.638 nan 8.230 nan 0.000 0.461 67 H N 0.819 119.687 119.070 -0.337 0.000 3.064 67 H HA -0.080 4.476 4.556 0.000 0.000 0.329 67 H C -0.210 175.104 175.328 -0.023 0.000 1.020 67 H CA 0.437 56.283 56.048 -0.337 0.000 1.402 67 H CB 0.980 30.193 29.762 -0.914 0.000 1.379 67 H HN 0.624 nan 8.280 nan 0.000 0.594 68 D N 2.090 122.285 120.400 -0.341 0.000 2.392 68 D HA -0.120 4.520 4.640 0.000 0.000 0.228 68 D C 1.738 178.018 176.300 -0.033 0.000 1.003 68 D CA 1.245 55.163 54.000 -0.137 0.000 0.917 68 D CB 0.209 40.909 40.800 -0.166 0.000 0.890 68 D HN 0.644 nan 8.370 nan 0.000 0.532 69 T N -2.296 112.285 114.554 0.044 0.000 3.072 69 T HA -0.128 4.222 4.350 0.000 0.000 0.266 69 T C 0.458 175.156 174.700 -0.004 0.000 1.127 69 T CA 0.359 62.514 62.100 0.093 0.000 1.107 69 T CB -0.333 68.668 68.868 0.221 0.000 0.910 69 T HN 0.052 nan 8.240 nan 0.000 0.513 70 Y N 2.961 123.297 120.300 0.060 0.000 2.310 70 Y HA 0.422 4.973 4.550 0.000 0.000 0.326 70 Y C -2.116 173.812 175.900 0.047 0.000 1.151 70 Y CA -2.898 55.250 58.100 0.079 0.000 1.195 70 Y CB 0.814 39.343 38.460 0.114 0.000 1.210 70 Y HN 0.016 nan 8.280 nan 0.000 0.483 71 P HA -0.049 nan 4.420 nan 0.000 0.271 71 P C -0.785 176.588 177.300 0.122 0.000 1.216 71 P CA -0.044 63.118 63.100 0.103 0.000 0.771 71 P CB 0.526 32.263 31.700 0.062 0.000 0.864 72 N N 1.827 120.577 118.700 0.083 0.000 2.642 72 N HA -0.136 4.605 4.740 0.000 0.000 0.269 72 N C -1.476 174.091 175.510 0.096 0.000 1.073 72 N CA 0.178 53.272 53.050 0.073 0.000 0.748 72 N CB -1.031 37.491 38.487 0.059 0.000 0.894 72 N HN 0.478 nan 8.380 nan 0.000 0.548 73 P HA -0.050 nan 4.420 nan 0.000 0.230 73 P C 0.474 177.830 177.300 0.095 0.000 1.158 73 P CA 0.577 63.745 63.100 0.113 0.000 0.769 73 P CB 0.391 32.147 31.700 0.093 0.000 0.807 74 V N 3.152 123.111 119.914 0.074 0.000 2.372 74 V HA 0.173 4.294 4.120 0.000 0.000 0.261 74 V C 0.739 176.876 176.094 0.072 0.000 1.055 74 V CA -0.191 62.148 62.300 0.065 0.000 0.930 74 V CB 0.050 31.896 31.823 0.038 0.000 1.031 74 V HN 0.027 nan 8.190 nan 0.000 0.479 75 R N 3.142 123.706 120.500 0.107 0.000 2.275 75 R HA 0.395 4.736 4.340 0.000 0.000 0.326 75 R C -0.103 176.264 176.300 0.111 0.000 0.973 75 R CA -0.182 55.994 56.100 0.127 0.000 0.854 75 R CB 1.706 32.119 30.300 0.187 0.000 1.156 75 R HN 0.585 nan 8.270 nan 0.000 0.487 76 S N 4.639 120.370 115.700 0.053 0.000 2.422 76 S HA 0.376 4.846 4.470 0.000 0.000 0.298 76 S C 0.162 174.793 174.600 0.053 0.000 1.118 76 S CA -0.712 57.488 58.200 0.001 0.000 1.083 76 S CB 0.145 63.307 63.200 -0.062 0.000 0.971 76 S HN 0.364 nan 8.310 nan 0.000 0.478 77 I N 5.375 126.001 120.570 0.093 0.000 2.312 77 I HA 0.342 4.513 4.170 0.000 0.000 0.290 77 I C 0.924 177.168 176.117 0.211 0.000 1.008 77 I CA -0.184 61.228 61.300 0.186 0.000 1.226 77 I CB 1.126 39.332 38.000 0.344 0.000 1.371 77 I HN 0.739 nan 8.210 nan 0.000 0.468 78 E N 4.176 124.462 120.200 0.144 0.000 2.476 78 E HA 0.362 4.712 4.350 0.000 0.000 0.199 78 E C 0.320 177.022 176.600 0.171 0.000 1.021 78 E CA 0.091 56.566 56.400 0.126 0.000 0.907 78 E CB 1.253 30.976 29.700 0.037 0.000 0.974 78 E HN 0.675 nan 8.360 nan 0.000 0.489 79 A N 2.240 125.113 122.820 0.088 0.000 2.549 79 A HA 0.541 4.861 4.320 0.000 0.000 0.297 79 A C -2.792 174.471 177.584 -0.535 0.000 1.061 79 A CA -1.448 50.518 52.037 -0.119 0.000 0.690 79 A CB 1.563 20.519 19.000 -0.073 0.000 1.287 79 A HN -0.200 nan 8.150 nan 0.000 0.402 80 P HA 0.334 nan 4.420 nan 0.000 0.272 80 P C -2.447 174.623 177.300 -0.383 0.000 1.223 80 P CA -0.692 61.857 63.100 -0.918 0.000 0.784 80 P CB -0.447 30.869 31.700 -0.641 0.000 0.923 81 P HA 0.175 nan 4.420 nan 0.000 0.271 81 P C -0.577 176.607 177.300 -0.192 0.000 1.216 81 P CA -0.005 62.961 63.100 -0.223 0.000 0.771 81 P CB 0.143 31.796 31.700 -0.079 0.000 0.864 82 F N 2.357 122.396 119.950 0.149 0.000 2.661 82 F HA 0.137 4.664 4.527 0.000 0.000 0.356 82 F C 1.433 177.466 175.800 0.388 0.000 1.244 82 F CA -0.151 57.984 58.000 0.224 0.000 1.290 82 F CB -0.086 39.015 39.000 0.168 0.000 1.677 82 F HN 0.368 nan 8.300 nan 0.000 0.649 83 E N 1.247 121.690 120.200 0.406 0.000 2.429 83 E HA 0.748 5.098 4.350 0.000 0.000 0.276 83 E C -1.865 174.817 176.600 0.136 0.000 0.953 83 E CA -1.420 55.144 56.400 0.273 0.000 0.787 83 E CB 2.581 32.388 29.700 0.179 0.000 1.307 83 E HN 0.192 nan 8.360 nan 0.000 0.458 84 L N 0.276 121.473 121.223 -0.043 0.000 2.493 84 L HA 0.528 4.868 4.340 0.000 0.000 0.265 84 L C -1.604 175.183 176.870 -0.138 0.000 0.954 84 L CA 0.104 54.898 54.840 -0.076 0.000 0.844 84 L CB 2.501 44.505 42.059 -0.093 0.000 1.302 84 L HN 0.673 nan 8.230 nan 0.000 0.405 85 T N 3.809 118.262 114.554 -0.168 0.000 2.779 85 T HA 0.720 5.070 4.350 0.000 0.000 0.280 85 T C -0.618 173.824 174.700 -0.429 0.000 0.987 85 T CA -0.422 61.521 62.100 -0.262 0.000 0.966 85 T CB 1.316 70.096 68.868 -0.147 0.000 0.933 85 T HN 0.588 nan 8.240 nan 0.000 0.442 86 E N 1.320 121.014 120.200 -0.843 0.000 2.445 86 E HA 0.555 4.905 4.350 0.000 0.000 0.273 86 E C -0.349 175.764 176.600 -0.813 0.000 0.961 86 E CA -0.595 55.284 56.400 -0.869 0.000 0.807 86 E CB 2.277 31.245 29.700 -1.220 0.000 1.362 86 E HN 0.718 nan 8.360 nan 0.000 0.453 87 T N -2.134 112.253 114.554 -0.278 0.000 2.952 87 T HA 0.893 5.244 4.350 0.000 0.000 0.286 87 T C 0.309 175.126 174.700 0.194 0.000 1.024 87 T CA -0.443 61.662 62.100 0.009 0.000 1.029 87 T CB 1.866 70.879 68.868 0.242 0.000 1.094 87 T HN 0.545 nan 8.240 nan 0.000 0.515 88 G N -0.486 108.363 108.800 0.083 0.000 2.441 88 G HA2 0.445 4.405 3.960 0.000 0.000 0.294 88 G HA3 0.445 4.405 3.960 0.000 0.000 0.294 88 G C -1.160 173.791 174.900 0.085 0.000 1.393 88 G CA -0.347 44.655 45.100 -0.164 0.000 0.796 88 G HN 1.011 nan 8.290 nan 0.000 0.494 89 W N -0.125 121.120 121.300 -0.092 0.000 2.324 89 W HA 0.606 5.266 4.660 0.000 0.000 0.316 89 W C 0.096 176.651 176.519 0.060 0.000 0.927 89 W CA -0.815 56.567 57.345 0.061 0.000 1.438 89 W CB -0.269 29.265 29.460 0.125 0.000 1.085 89 W HN 1.143 nan 8.180 nan 0.000 0.532 90 G N 1.101 110.063 108.800 0.271 0.000 2.660 90 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 90 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 90 G C -1.383 173.536 174.900 0.031 0.000 1.369 90 G CA -0.789 44.357 45.100 0.077 0.000 0.912 90 G HN -0.020 nan 8.290 nan 0.000 0.479 91 E N -0.125 120.031 120.200 -0.074 0.000 2.249 91 E HA 0.567 4.917 4.350 0.000 0.000 0.280 91 E C -0.905 175.632 176.600 -0.106 0.000 1.016 91 E CA -0.256 55.999 56.400 -0.242 0.000 0.830 91 E CB 1.499 31.083 29.700 -0.193 0.000 1.081 91 E HN 0.437 nan 8.360 nan 0.000 0.395 92 F N -1.315 118.514 119.950 -0.203 0.000 2.711 92 F HA 0.409 4.936 4.527 0.000 0.000 0.313 92 F C -1.025 174.703 175.800 -0.119 0.000 1.141 92 F CA -1.555 56.369 58.000 -0.126 0.000 0.941 92 F CB 0.769 39.693 39.000 -0.126 0.000 1.349 92 F HN 0.056 nan 8.300 nan 0.000 0.464 93 D N 2.158 122.712 120.400 0.257 0.000 2.351 93 D HA 0.411 5.051 4.640 0.000 0.000 0.251 93 D C -0.250 176.158 176.300 0.180 0.000 1.137 93 D CA 0.471 54.541 54.000 0.116 0.000 0.879 93 D CB 1.553 42.537 40.800 0.307 0.000 1.181 93 D HN 0.495 nan 8.370 nan 0.000 0.448 94 I N 2.146 122.690 120.570 -0.044 0.000 2.378 94 I HA 0.113 4.283 4.170 0.000 0.000 0.291 94 I C 0.220 176.354 176.117 0.029 0.000 0.992 94 I CA -0.875 60.463 61.300 0.063 0.000 1.154 94 I CB 1.399 39.410 38.000 0.018 0.000 1.315 94 I HN 0.104 nan 8.210 nan 0.000 0.448 95 N N 7.755 126.495 118.700 0.067 0.000 2.420 95 N HA 0.354 5.094 4.740 0.000 0.000 0.249 95 N C -0.908 174.541 175.510 -0.101 0.000 1.033 95 N CA -0.181 52.865 53.050 -0.006 0.000 0.944 95 N CB 0.534 39.028 38.487 0.010 0.000 1.113 95 N HN 0.427 nan 8.380 nan 0.000 0.502 96 I N 3.245 123.639 120.570 -0.294 0.000 2.301 96 I HA 0.194 4.364 4.170 0.000 0.000 0.292 96 I C 0.305 175.956 176.117 -0.777 0.000 1.046 96 I CA -0.486 60.465 61.300 -0.582 0.000 1.282 96 I CB 0.717 38.230 38.000 -0.811 0.000 1.409 96 I HN 0.252 nan 8.210 nan 0.000 0.484 97 K N 5.934 125.992 120.400 -0.570 0.000 2.263 97 K HA 0.519 4.839 4.320 0.000 0.000 0.272 97 K C -0.938 175.369 176.600 -0.488 0.000 1.033 97 K CA -0.604 55.399 56.287 -0.472 0.000 0.884 97 K CB 2.193 34.547 32.500 -0.243 0.000 1.107 97 K HN 0.317 nan 8.250 nan 0.000 0.460 98 V N 4.652 124.236 119.914 -0.551 0.000 2.370 98 V HA 0.221 4.341 4.120 0.000 0.000 0.279 98 V C -0.973 174.684 176.094 -0.727 0.000 1.029 98 V CA -0.725 61.244 62.300 -0.552 0.000 0.870 98 V CB 0.384 31.938 31.823 -0.448 0.000 0.984 98 V HN 0.562 nan 8.190 nan 0.000 0.451 99 Y N 4.867 124.814 120.300 -0.588 0.000 2.342 99 Y HA 0.536 5.086 4.550 0.000 0.000 0.338 99 Y C 0.160 175.803 175.900 -0.428 0.000 0.965 99 Y CA -0.650 57.183 58.100 -0.445 0.000 1.159 99 Y CB 0.909 39.208 38.460 -0.268 0.000 1.157 99 Y HN 0.510 nan 8.280 nan 0.000 0.486 100 F N 1.429 121.401 119.950 0.036 0.000 2.380 100 F HA 0.309 4.836 4.527 0.000 0.000 0.325 100 F C 0.538 176.330 175.800 -0.012 0.000 1.136 100 F CA -0.909 57.104 58.000 0.021 0.000 1.171 100 F CB 0.425 39.438 39.000 0.022 0.000 1.230 100 F HN 0.066 nan 8.300 nan 0.000 0.554 101 V N 2.047 122.085 119.914 0.207 0.000 2.814 101 V HA -0.142 3.978 4.120 0.000 0.000 0.307 101 V C 1.291 177.405 176.094 0.035 0.000 1.089 101 V CA 0.292 62.662 62.300 0.117 0.000 1.212 101 V CB 0.758 32.682 31.823 0.169 0.000 0.912 101 V HN 0.946 nan 8.190 nan 0.000 0.497 102 E N 2.219 122.441 120.200 0.037 0.000 2.265 102 E HA -0.247 4.103 4.350 0.000 0.000 0.196 102 E C 1.322 177.905 176.600 -0.028 0.000 0.996 102 E CA 1.417 57.822 56.400 0.009 0.000 0.832 102 E CB -0.035 29.680 29.700 0.026 0.000 0.756 102 E HN 0.823 nan 8.360 nan 0.000 0.491 103 E N 1.134 121.326 120.200 -0.012 0.000 2.265 103 E HA -0.087 4.263 4.350 0.000 0.000 0.196 103 E C 1.946 178.458 176.600 -0.146 0.000 0.996 103 E CA 1.179 57.579 56.400 -0.001 0.000 0.832 103 E CB -0.157 29.610 29.700 0.112 0.000 0.756 103 E HN 0.480 nan 8.360 nan 0.000 0.491 104 A N 1.283 123.813 122.820 -0.483 0.000 1.972 104 A HA -0.216 4.105 4.320 0.000 0.000 0.219 104 A C 1.100 178.410 177.584 -0.457 0.000 1.169 104 A CA 0.920 52.289 52.037 -1.115 0.000 0.635 104 A CB -0.427 17.664 19.000 -1.515 0.000 0.810 104 A HN 0.419 nan 8.150 nan 0.000 0.446 105 N N 0.107 118.677 118.700 -0.217 0.000 2.705 105 N HA -0.140 4.600 4.740 0.000 0.000 0.255 105 N C -1.103 174.367 175.510 -0.068 0.000 1.008 105 N CA 0.696 53.691 53.050 -0.092 0.000 0.742 105 N CB -0.434 38.022 38.487 -0.051 0.000 0.906 105 N HN 0.559 nan 8.380 nan 0.000 0.541 106 E N 0.840 121.013 120.200 -0.046 0.000 2.244 106 E HA 0.339 4.689 4.350 0.000 0.000 0.266 106 E C -0.016 176.632 176.600 0.081 0.000 0.914 106 E CA -0.540 55.889 56.400 0.048 0.000 0.794 106 E CB 1.460 31.241 29.700 0.135 0.000 1.210 106 E HN 0.218 nan 8.360 nan 0.000 0.414 107 K N 0.247 120.687 120.400 0.067 0.000 2.149 107 K HA 0.227 4.548 4.320 0.000 0.000 0.245 107 K C -0.004 176.571 176.600 -0.042 0.000 1.024 107 K CA -0.555 55.733 56.287 0.003 0.000 0.899 107 K CB 0.501 32.997 32.500 -0.006 0.000 1.038 107 K HN 0.182 nan 8.250 nan 0.000 0.496 108 V N 2.135 121.908 119.914 -0.234 0.000 2.694 108 V HA -0.088 4.032 4.120 0.000 0.000 0.306 108 V C 0.070 176.017 176.094 -0.245 0.000 1.054 108 V CA -0.043 61.976 62.300 -0.467 0.000 1.161 108 V CB 0.176 31.591 31.823 -0.681 0.000 0.916 108 V HN 0.422 nan 8.190 nan 0.000 0.490 109 L N 6.416 127.477 121.223 -0.270 0.000 2.255 109 L HA 0.434 4.774 4.340 0.000 0.000 0.289 109 L C 0.134 176.951 176.870 -0.089 0.000 1.046 109 L CA 0.268 55.077 54.840 -0.052 0.000 0.816 109 L CB 0.420 42.552 42.059 0.121 0.000 1.197 109 L HN 0.624 nan 8.230 nan 0.000 0.427 110 N N 5.835 124.509 118.700 -0.042 0.000 2.479 110 N HA 0.554 5.294 4.740 0.000 0.000 0.285 110 N C -1.014 174.563 175.510 0.113 0.000 1.075 110 N CA 0.013 53.003 53.050 -0.101 0.000 0.967 110 N CB 1.384 39.823 38.487 -0.080 0.000 1.137 110 N HN 0.523 nan 8.380 nan 0.000 0.472 111 F N -0.598 119.276 119.950 -0.126 0.000 2.685 111 F HA 0.453 4.980 4.527 0.000 0.000 0.315 111 F C -1.125 174.686 175.800 0.017 0.000 1.126 111 F CA -1.460 56.487 58.000 -0.087 0.000 0.950 111 F CB 1.054 39.922 39.000 -0.221 0.000 1.360 111 F HN 0.265 nan 8.300 nan 0.000 0.469 112 Y N 1.042 121.427 120.300 0.141 0.000 2.330 112 Y HA 0.607 5.157 4.550 0.000 0.000 0.336 112 Y C -1.295 174.719 175.900 0.190 0.000 1.036 112 Y CA -0.666 57.489 58.100 0.092 0.000 1.125 112 Y CB 0.901 39.389 38.460 0.047 0.000 1.194 112 Y HN 0.809 nan 8.280 nan 0.000 0.469 113 H N 4.503 123.226 119.070 -0.577 0.000 2.689 113 H HA 0.443 4.999 4.556 0.000 0.000 0.346 113 H C -1.300 173.530 175.328 -0.829 0.000 1.037 113 H CA -1.018 54.708 56.048 -0.536 0.000 1.234 113 H CB 0.836 30.521 29.762 -0.129 0.000 1.572 113 H HN 0.695 nan 8.280 nan 0.000 0.524 114 R N 4.455 124.231 120.500 -1.207 0.000 2.242 114 R HA 0.216 4.556 4.340 0.000 0.000 0.334 114 R C -1.104 174.695 176.300 -0.834 0.000 1.071 114 R CA -0.682 54.942 56.100 -0.793 0.000 0.922 114 R CB -0.481 29.599 30.300 -0.368 0.000 1.023 114 R HN 0.611 nan 8.270 nan 0.000 0.458 115 L N 4.878 125.688 121.223 -0.687 0.000 2.534 115 L HA 0.204 4.544 4.340 0.000 0.000 0.271 115 L C -0.440 176.109 176.870 -0.535 0.000 1.178 115 L CA 0.801 55.245 54.840 -0.661 0.000 0.907 115 L CB 0.198 41.553 42.059 -1.173 0.000 1.164 115 L HN 0.529 nan 8.230 nan 0.000 0.482 116 R N 6.295 126.580 120.500 -0.358 0.000 2.387 116 R HA 0.366 4.706 4.340 0.000 0.000 0.314 116 R C 0.113 176.251 176.300 -0.269 0.000 0.958 116 R CA -0.439 55.502 56.100 -0.264 0.000 0.846 116 R CB 1.440 31.649 30.300 -0.151 0.000 1.147 116 R HN 0.820 nan 8.270 nan 0.000 0.447 117 L N 1.360 122.351 121.223 -0.387 0.000 2.547 117 L HA 0.238 4.578 4.340 0.000 0.000 0.218 117 L C 0.447 177.029 176.870 -0.480 0.000 1.048 117 L CA 0.194 54.702 54.840 -0.552 0.000 0.859 117 L CB 0.112 41.526 42.059 -1.074 0.000 1.128 117 L HN 0.424 nan 8.230 nan 0.000 0.483 118 H N 0.704 119.707 119.070 -0.112 0.000 2.479 118 H HA 0.380 4.936 4.556 0.000 0.000 0.335 118 H C -1.976 173.349 175.328 -0.006 0.000 1.142 118 H CA -1.931 54.103 56.048 -0.023 0.000 1.234 118 H CB 0.618 30.352 29.762 -0.046 0.000 1.503 118 H HN -0.102 nan 8.280 nan 0.000 0.510 145 V N 2.671 122.623 119.914 0.064 0.000 2.581 145 V HA 0.760 4.881 4.120 0.000 0.000 0.303 145 V C -0.352 175.770 176.094 0.045 0.000 1.041 145 V CA -0.242 62.086 62.300 0.047 0.000 0.907 145 V CB 1.692 33.539 31.823 0.040 0.000 0.994 145 V HN 0.703 nan 8.190 nan 0.000 0.442 146 S N 1.940 117.656 115.700 0.026 0.000 2.540 146 S HA 0.669 5.140 4.470 0.000 0.000 0.275 146 S C -0.804 173.791 174.600 -0.008 0.000 1.123 146 S CA -0.616 57.604 58.200 0.034 0.000 0.907 146 S CB 1.962 65.191 63.200 0.048 0.000 1.081 146 S HN 0.686 nan 8.310 nan 0.000 0.476 147 S N 2.216 117.920 115.700 0.005 0.000 2.653 147 S HA 0.631 5.102 4.470 0.000 0.000 0.272 147 S C -1.200 173.356 174.600 -0.075 0.000 1.221 147 S CA -0.415 57.762 58.200 -0.038 0.000 1.149 147 S CB 0.029 63.259 63.200 0.050 0.000 1.029 147 S HN 0.779 nan 8.310 nan 0.000 0.481 148 V N 5.602 125.339 119.914 -0.295 0.000 2.656 148 V HA 0.593 4.713 4.120 0.000 0.000 0.307 148 V C -1.398 174.363 176.094 -0.555 0.000 1.051 148 V CA -0.706 61.416 62.300 -0.297 0.000 0.893 148 V CB 1.637 33.423 31.823 -0.061 0.000 0.999 148 V HN 0.800 nan 8.190 nan 0.000 0.426 149 Y N 3.445 123.530 120.300 -0.360 0.000 2.409 149 Y HA 0.614 5.164 4.550 0.000 0.000 0.343 149 Y C -0.576 175.210 175.900 -0.189 0.000 0.973 149 Y CA -0.831 57.043 58.100 -0.376 0.000 1.064 149 Y CB 2.109 40.133 38.460 -0.726 0.000 1.207 149 Y HN 0.584 nan 8.280 nan 0.000 0.452 150 F N 4.748 124.684 119.950 -0.023 0.000 2.363 150 F HA 0.445 4.972 4.527 0.000 0.000 0.366 150 F C -0.822 175.025 175.800 0.079 0.000 1.083 150 F CA -1.424 56.600 58.000 0.040 0.000 1.176 150 F CB -0.263 38.760 39.000 0.038 0.000 1.432 150 F HN 0.579 nan 8.300 nan 0.000 0.482 151 D N 1.932 122.475 120.400 0.238 0.000 2.607 151 D HA 0.319 4.959 4.640 0.000 0.000 0.253 151 D C -0.947 175.360 176.300 0.011 0.000 1.171 151 D CA -0.319 53.724 54.000 0.072 0.000 1.084 151 D CB 0.954 41.848 40.800 0.157 0.000 1.203 151 D HN 0.433 nan 8.370 nan 0.000 0.629 152 E N 0.320 120.505 120.200 -0.024 0.000 2.274 152 E HA 0.368 4.718 4.350 0.000 0.000 0.269 152 E C -1.136 175.404 176.600 -0.100 0.000 0.891 152 E CA -0.430 55.937 56.400 -0.055 0.000 0.784 152 E CB 1.356 31.000 29.700 -0.093 0.000 1.225 152 E HN 0.250 nan 8.360 nan 0.000 0.412 153 I N 4.343 124.842 120.570 -0.118 0.000 2.337 153 I HA 0.184 4.354 4.170 0.000 0.000 0.291 153 I C -0.279 175.587 176.117 -0.418 0.000 1.046 153 I CA -0.721 60.402 61.300 -0.295 0.000 1.324 153 I CB 1.165 38.972 38.000 -0.321 0.000 1.409 153 I HN 0.223 nan 8.210 nan 0.000 0.494 154 V N 7.444 127.133 119.914 -0.375 0.000 2.383 154 V HA 0.260 4.380 4.120 0.000 0.000 0.275 154 V C -0.193 175.667 176.094 -0.391 0.000 1.036 154 V CA -0.384 61.749 62.300 -0.278 0.000 0.889 154 V CB 0.584 32.325 31.823 -0.137 0.000 0.985 154 V HN 0.359 nan 8.190 nan 0.000 0.459 155 F N 3.513 123.422 119.950 -0.069 0.000 2.391 155 F HA 0.393 4.920 4.527 0.000 0.000 0.359 155 F C 0.594 176.389 175.800 -0.009 0.000 1.122 155 F CA -0.303 57.669 58.000 -0.046 0.000 1.120 155 F CB 0.850 39.828 39.000 -0.036 0.000 1.142 155 F HN 0.455 nan 8.300 nan 0.000 0.483 156 N N 2.285 121.070 118.700 0.142 0.000 2.499 156 N HA 0.134 4.874 4.740 0.000 0.000 0.281 156 N C -0.443 175.134 175.510 0.112 0.000 1.098 156 N CA -0.085 53.022 53.050 0.095 0.000 0.979 156 N CB 0.445 38.960 38.487 0.046 0.000 1.121 156 N HN 0.617 nan 8.380 nan 0.000 0.466 157 E N 0.108 120.359 120.200 0.085 0.000 2.210 157 E HA -0.178 4.172 4.350 0.000 0.000 0.201 157 E C -2.089 174.574 176.600 0.105 0.000 1.339 157 E CA -0.020 56.421 56.400 0.070 0.000 0.699 157 E CB -1.122 28.606 29.700 0.045 0.000 1.126 157 E HN 0.549 nan 8.360 nan 0.000 0.355 158 P HA -0.016 nan 4.420 nan 0.000 0.271 158 P C -0.213 177.184 177.300 0.162 0.000 1.216 158 P CA -0.033 63.200 63.100 0.221 0.000 0.776 158 P CB 0.497 32.325 31.700 0.215 0.000 0.881 159 N N 0.243 119.052 118.700 0.182 0.000 2.399 159 N HA -0.026 4.714 4.740 0.000 0.000 0.250 159 N C 1.043 176.641 175.510 0.146 0.000 1.272 159 N CA -0.372 52.750 53.050 0.121 0.000 0.928 159 N CB 0.489 39.034 38.487 0.096 0.000 1.158 159 N HN 0.479 nan 8.380 nan 0.000 0.463 160 E N -0.021 120.229 120.200 0.083 0.000 2.058 160 E HA -0.301 4.049 4.350 0.000 0.000 0.194 160 E C 1.035 177.731 176.600 0.160 0.000 0.997 160 E CA 1.392 57.842 56.400 0.084 0.000 0.801 160 E CB -0.007 29.709 29.700 0.027 0.000 0.746 160 E HN 0.743 nan 8.360 nan 0.000 0.450 161 E N -0.487 119.798 120.200 0.142 0.000 2.077 161 E HA -0.186 4.164 4.350 0.000 0.000 0.193 161 E C 1.869 178.591 176.600 0.202 0.000 0.989 161 E CA 0.943 57.431 56.400 0.147 0.000 0.800 161 E CB -0.197 29.574 29.700 0.118 0.000 0.746 161 E HN 0.264 nan 8.360 nan 0.000 0.452 162 F N 0.622 120.595 119.950 0.038 0.000 2.186 162 F HA -0.147 4.380 4.527 0.000 0.000 0.299 162 F C 1.904 177.696 175.800 -0.014 0.000 1.090 162 F CA 0.874 58.864 58.000 -0.016 0.000 1.307 162 F CB -0.460 38.493 39.000 -0.078 0.000 1.019 162 F HN -0.040 nan 8.300 nan 0.000 0.489 163 F N 1.413 121.254 119.950 -0.182 0.000 2.126 163 F HA -0.224 4.303 4.527 0.000 0.000 0.299 163 F C 2.562 178.250 175.800 -0.186 0.000 1.096 163 F CA 2.372 60.219 58.000 -0.254 0.000 1.255 163 F CB -0.588 38.339 39.000 -0.122 0.000 0.997 163 F HN -0.009 nan 8.300 nan 0.000 0.479 164 K N 0.628 121.057 120.400 0.049 0.000 2.032 164 K HA -0.214 4.107 4.320 0.000 0.000 0.209 164 K C 2.078 178.620 176.600 -0.098 0.000 1.048 164 K CA 2.305 58.587 56.287 -0.009 0.000 0.927 164 K CB -0.427 32.119 32.500 0.077 0.000 0.712 164 K HN 0.422 nan 8.250 nan 0.000 0.441 165 I N 1.160 121.694 120.570 -0.060 0.000 2.226 165 I HA -0.217 3.953 4.170 0.000 0.000 0.245 165 I C 1.167 177.265 176.117 -0.032 0.000 1.100 165 I CA 0.070 61.381 61.300 0.018 0.000 1.374 165 I CB -0.250 37.837 38.000 0.144 0.000 1.057 165 I HN 0.124 nan 8.210 nan 0.000 0.413 169 R N 0.000 120.292 120.500 -0.346 0.000 2.786 169 R HA 0.000 4.340 4.340 0.000 0.000 0.208 169 R CA 0.000 55.910 56.100 -0.317 0.000 0.921 169 R CB 0.000 30.215 30.300 -0.141 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535