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 1j88_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.630 176.600 0.050 0.000 0.988 4 K CA 0.000 56.308 56.287 0.036 0.000 0.838 4 K CB 0.000 32.516 32.500 0.026 0.000 1.064 5 P HA 0.307 nan 4.420 nan 0.000 0.276 5 P C -1.429 175.904 177.300 0.055 0.000 1.252 5 P CA -0.492 62.652 63.100 0.073 0.000 0.802 5 P CB 1.312 33.054 31.700 0.071 0.000 1.035 6 K N 0.814 121.253 120.400 0.065 0.000 2.615 6 K HA 0.322 4.642 4.320 0.000 0.000 0.249 6 K C -1.222 175.428 176.600 0.084 0.000 0.977 6 K CA -0.709 55.618 56.287 0.067 0.000 0.833 6 K CB 1.681 34.216 32.500 0.058 0.000 1.208 6 K HN 0.170 nan 8.250 nan 0.000 0.443 7 V N 3.799 123.777 119.914 0.108 0.000 2.479 7 V HA 0.105 4.225 4.120 0.000 0.000 0.281 7 V C 0.348 176.488 176.094 0.078 0.000 1.031 7 V CA -0.096 62.291 62.300 0.145 0.000 1.038 7 V CB 0.608 32.557 31.823 0.210 0.000 0.981 7 V HN 0.851 nan 8.190 nan 0.000 0.478 8 S N 6.327 122.056 115.700 0.049 0.000 2.621 8 S HA 0.850 5.320 4.470 0.000 0.000 0.302 8 S C -0.830 173.730 174.600 -0.067 0.000 1.093 8 S CA -0.930 57.261 58.200 -0.014 0.000 1.017 8 S CB 1.835 65.019 63.200 -0.026 0.000 1.077 8 S HN 0.450 nan 8.310 nan 0.000 0.517 9 L N 1.233 122.388 121.223 -0.114 0.000 2.341 9 L HA 0.653 4.993 4.340 0.000 0.000 0.267 9 L C -0.854 175.886 176.870 -0.217 0.000 1.009 9 L CA -0.828 53.911 54.840 -0.169 0.000 0.819 9 L CB 1.978 43.938 42.059 -0.165 0.000 1.323 9 L HN 0.871 nan 8.230 nan 0.000 0.425 10 N N 1.410 119.969 118.700 -0.235 0.000 2.572 10 N HA 0.388 5.128 4.740 0.000 0.000 0.287 10 N C -2.804 172.558 175.510 -0.246 0.000 1.136 10 N CA -0.894 51.998 53.050 -0.263 0.000 0.900 10 N CB 2.220 40.569 38.487 -0.230 0.000 1.484 10 N HN 0.151 nan 8.380 nan 0.000 0.526 11 P HA 0.129 nan 4.420 nan 0.000 0.270 11 P C -2.018 174.955 177.300 -0.545 0.000 1.221 11 P CA -0.832 61.986 63.100 -0.469 0.000 0.788 11 P CB 0.450 31.870 31.700 -0.468 0.000 0.904 12 P HA -0.070 nan 4.420 nan 0.000 0.223 12 P C -0.425 176.632 177.300 -0.405 0.000 1.151 12 P CA 0.580 63.303 63.100 -0.628 0.000 0.787 12 P CB -0.117 31.112 31.700 -0.785 0.000 0.788 13 W N 2.507 123.727 121.300 -0.133 0.000 2.443 13 W HA -0.012 4.648 4.660 0.000 0.000 0.335 13 W C 1.328 177.786 176.519 -0.102 0.000 1.382 13 W CA -0.778 56.490 57.345 -0.128 0.000 1.305 13 W CB -0.329 29.020 29.460 -0.184 0.000 1.283 13 W HN 0.101 nan 8.180 nan 0.000 0.567 14 N N 3.018 121.833 118.700 0.191 0.000 2.214 14 N HA 0.057 4.797 4.740 0.000 0.000 0.214 14 N C -0.375 175.214 175.510 0.132 0.000 1.132 14 N CA -0.200 52.912 53.050 0.103 0.000 0.856 14 N CB 0.275 38.821 38.487 0.098 0.000 1.020 14 N HN 0.504 nan 8.380 nan 0.000 0.509 15 R N 1.268 121.854 120.500 0.144 0.000 2.473 15 R HA 0.513 4.853 4.340 0.000 0.000 0.303 15 R C -0.419 175.924 176.300 0.073 0.000 1.002 15 R CA -0.610 55.605 56.100 0.192 0.000 0.884 15 R CB 1.580 31.943 30.300 0.104 0.000 1.173 15 R HN 0.201 nan 8.270 nan 0.000 0.464 16 I N -1.794 118.865 120.570 0.147 0.000 3.108 16 I HA 0.595 4.765 4.170 0.000 0.000 0.312 16 I C -0.669 175.539 176.117 0.151 0.000 1.095 16 I CA -1.323 60.000 61.300 0.039 0.000 1.000 16 I CB 1.755 39.781 38.000 0.044 0.000 1.229 16 I HN 0.258 nan 8.210 nan 0.000 0.454 17 F N 1.325 121.342 119.950 0.111 0.000 2.380 17 F HA 0.310 4.838 4.527 0.000 0.000 0.325 17 F C 0.932 176.725 175.800 -0.010 0.000 1.136 17 F CA -0.583 57.455 58.000 0.062 0.000 1.171 17 F CB 0.996 39.861 39.000 -0.225 0.000 1.230 17 F HN 0.498 nan 8.300 nan 0.000 0.554 18 K N 1.202 121.787 120.400 0.309 0.000 2.447 18 K HA 0.249 4.569 4.320 0.000 0.000 0.281 18 K C 0.777 177.323 176.600 -0.091 0.000 1.031 18 K CA 1.049 57.399 56.287 0.106 0.000 1.019 18 K CB 0.041 32.625 32.500 0.141 0.000 0.918 18 K HN 0.864 nan 8.250 nan 0.000 0.476 19 G N 2.798 111.543 108.800 -0.092 0.000 2.213 19 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 19 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 19 G C -0.092 174.733 174.900 -0.125 0.000 0.991 19 G CA 0.217 45.239 45.100 -0.131 0.000 0.629 19 G HN 0.672 nan 8.290 nan 0.000 0.517 20 E N 0.702 120.845 120.200 -0.095 0.000 2.620 20 E HA 0.498 4.848 4.350 0.000 0.000 0.255 20 E C 0.112 176.663 176.600 -0.081 0.000 1.346 20 E CA -0.357 55.994 56.400 -0.082 0.000 1.013 20 E CB 0.366 30.045 29.700 -0.035 0.000 1.131 20 E HN 0.474 nan 8.360 nan 0.000 0.608 21 N N -0.269 118.380 118.700 -0.085 0.000 2.380 21 N HA 0.590 5.330 4.740 0.000 0.000 0.290 21 N C -1.335 174.105 175.510 -0.117 0.000 1.236 21 N CA -0.648 52.338 53.050 -0.105 0.000 0.780 21 N CB 2.367 40.789 38.487 -0.109 0.000 1.438 21 N HN 0.270 nan 8.380 nan 0.000 0.491 22 V N -0.747 119.075 119.914 -0.153 0.000 3.167 22 V HA 0.540 4.660 4.120 0.000 0.000 0.293 22 V C -1.616 174.343 176.094 -0.225 0.000 1.379 22 V CA -0.321 61.870 62.300 -0.182 0.000 1.019 22 V CB 2.194 33.905 31.823 -0.187 0.000 1.115 22 V HN 0.831 nan 8.190 nan 0.000 0.442 23 T N 6.681 121.096 114.554 -0.233 0.000 2.841 23 T HA 0.594 4.944 4.350 0.000 0.000 0.285 23 T C -0.717 173.820 174.700 -0.272 0.000 0.991 23 T CA -0.327 61.622 62.100 -0.252 0.000 0.966 23 T CB 1.118 69.862 68.868 -0.207 0.000 0.962 23 T HN 0.629 nan 8.240 nan 0.000 0.438 24 L N 3.684 124.695 121.223 -0.352 0.000 2.283 24 L HA 0.397 4.737 4.340 0.000 0.000 0.281 24 L C 0.399 177.170 176.870 -0.165 0.000 1.033 24 L CA -0.822 53.827 54.840 -0.320 0.000 0.848 24 L CB 0.351 42.096 42.059 -0.523 0.000 1.226 24 L HN 0.577 nan 8.230 nan 0.000 0.429 25 T N 0.448 114.984 114.554 -0.030 0.000 2.897 25 T HA 0.003 4.353 4.350 0.000 0.000 0.294 25 T C 0.478 175.333 174.700 0.258 0.000 1.004 25 T CA -0.275 61.877 62.100 0.087 0.000 1.106 25 T CB 1.606 70.463 68.868 -0.018 0.000 0.949 25 T HN 0.683 nan 8.240 nan 0.000 0.520 26 c N 5.671 124.463 118.600 0.320 0.000 2.285 26 c HA 0.369 4.939 4.570 0.000 0.000 0.361 26 c C -0.014 174.160 174.090 0.140 0.000 1.361 26 c CA -0.580 55.871 56.329 0.203 0.000 1.775 26 c CB -2.826 39.653 42.510 -0.052 0.000 2.409 26 c HN 0.902 nan 8.230 nan 0.000 0.572 27 N N -0.883 117.893 118.700 0.127 0.000 3.049 27 N HA 0.189 4.929 4.740 0.000 0.000 0.244 27 N C -0.493 175.065 175.510 0.079 0.000 1.203 27 N CA -0.392 52.725 53.050 0.112 0.000 0.945 27 N CB 0.408 38.975 38.487 0.134 0.000 1.616 27 N HN 0.096 nan 8.380 nan 0.000 0.505 28 G N 1.126 109.970 108.800 0.073 0.000 2.734 28 G HA2 0.136 4.096 3.960 0.000 0.000 0.287 28 G HA3 0.136 4.096 3.960 0.000 0.000 0.287 28 G C -0.127 174.806 174.900 0.056 0.000 0.728 28 G CA -0.245 44.887 45.100 0.053 0.000 1.999 28 G HN 0.785 nan 8.290 nan 0.000 0.535 29 N N 0.570 119.289 118.700 0.031 0.000 2.714 29 N HA -0.161 4.579 4.740 0.000 0.000 0.253 29 N C -0.614 174.994 175.510 0.164 0.000 1.024 29 N CA 1.117 54.190 53.050 0.038 0.000 0.726 29 N CB -0.999 37.507 38.487 0.032 0.000 0.908 29 N HN 0.541 nan 8.380 nan 0.000 0.542 30 N N -0.274 118.534 118.700 0.180 0.000 2.260 30 N HA 0.323 5.063 4.740 0.000 0.000 0.293 30 N C 0.272 175.982 175.510 0.333 0.000 1.058 30 N CA -0.569 52.691 53.050 0.350 0.000 0.824 30 N CB 0.461 39.090 38.487 0.237 0.000 1.551 30 N HN -0.086 nan 8.380 nan 0.000 0.475 31 F N 0.259 120.145 119.950 -0.106 0.000 2.795 31 F HA 0.273 4.800 4.527 0.000 0.000 0.303 31 F C 0.311 175.878 175.800 -0.388 0.000 1.186 31 F CA -0.274 57.578 58.000 -0.247 0.000 1.415 31 F CB -0.789 38.010 39.000 -0.335 0.000 1.106 31 F HN 0.280 nan 8.300 nan 0.000 0.558 32 F N 0.527 120.572 119.950 0.158 0.000 2.391 32 F HA 0.388 4.915 4.527 0.000 0.000 0.359 32 F C 0.292 176.128 175.800 0.060 0.000 1.122 32 F CA -0.994 57.059 58.000 0.088 0.000 1.120 32 F CB 0.627 39.659 39.000 0.053 0.000 1.142 32 F HN -0.189 nan 8.300 nan 0.000 0.483 33 E N 2.701 123.011 120.200 0.183 0.000 2.109 33 E HA 0.525 4.875 4.350 0.000 0.000 0.278 33 E C -0.593 176.086 176.600 0.132 0.000 0.954 33 E CA -0.267 56.213 56.400 0.133 0.000 0.779 33 E CB 1.389 31.134 29.700 0.075 0.000 1.093 33 E HN 0.277 nan 8.360 nan 0.000 0.401 34 V N 1.461 121.448 119.914 0.121 0.000 3.229 34 V HA 0.539 4.659 4.120 0.000 0.000 0.310 34 V C 0.216 176.364 176.094 0.090 0.000 1.206 34 V CA -0.853 61.498 62.300 0.085 0.000 1.051 34 V CB 2.075 33.912 31.823 0.024 0.000 1.183 34 V HN 0.774 nan 8.190 nan 0.000 0.466 35 S N -0.149 115.591 115.700 0.066 0.000 2.730 35 S HA 0.473 4.943 4.470 0.000 0.000 0.284 35 S C 0.291 174.937 174.600 0.077 0.000 1.153 35 S CA 0.240 58.477 58.200 0.061 0.000 0.995 35 S CB 1.228 64.451 63.200 0.039 0.000 1.058 35 S HN 2.278 nan 8.310 nan 0.000 0.552 36 S N -1.474 114.255 115.700 0.049 0.000 3.628 36 S HA -0.148 4.322 4.470 0.000 0.000 0.373 36 S C 0.010 174.623 174.600 0.021 0.000 0.968 36 S CA 0.633 58.852 58.200 0.033 0.000 1.215 36 S CB -2.821 60.403 63.200 0.039 0.000 0.912 36 S HN 0.992 nan 8.310 nan 0.000 0.495 37 T N 1.931 116.460 114.554 -0.042 0.000 2.934 37 T HA 0.659 5.009 4.350 0.000 0.000 0.283 37 T C 0.118 174.619 174.700 -0.332 0.000 1.005 37 T CA -0.715 61.242 62.100 -0.239 0.000 1.041 37 T CB 1.234 69.946 68.868 -0.259 0.000 1.042 37 T HN 0.573 nan 8.240 nan 0.000 0.505 38 K N 0.640 120.714 120.400 -0.543 0.000 2.422 38 K HA 0.490 4.810 4.320 0.000 0.000 0.251 38 K C -1.638 174.507 176.600 -0.759 0.000 0.933 38 K CA -0.694 55.277 56.287 -0.528 0.000 0.798 38 K CB 2.272 34.587 32.500 -0.309 0.000 1.238 38 K HN 0.543 nan 8.250 nan 0.000 0.428 39 W N 2.289 123.355 121.300 -0.390 0.000 2.683 39 W HA 0.425 5.085 4.660 0.000 0.000 0.329 39 W C -1.005 175.288 176.519 -0.377 0.000 1.037 39 W CA -0.608 56.619 57.345 -0.196 0.000 1.232 39 W CB 1.140 30.567 29.460 -0.055 0.000 1.390 39 W HN 0.381 nan 8.180 nan 0.000 0.465 40 F N 2.719 122.858 119.950 0.316 0.000 2.434 40 F HA 0.173 4.700 4.527 -0.000 0.000 0.367 40 F C 0.123 175.999 175.800 0.127 0.000 1.093 40 F CA -1.001 57.101 58.000 0.171 0.000 1.085 40 F CB 0.521 39.573 39.000 0.087 0.000 1.322 40 F HN 0.267 nan 8.300 nan 0.000 0.452 41 H N 3.925 123.017 119.070 0.037 0.000 2.782 41 H HA 0.289 4.846 4.556 0.000 0.000 0.285 41 H C 0.272 175.499 175.328 -0.168 0.000 1.093 41 H CA -0.619 55.241 56.048 -0.313 0.000 1.410 41 H CB 0.190 29.730 29.762 -0.371 0.000 1.439 41 H HN 0.562 nan 8.280 nan 0.000 0.469 42 N N 3.802 122.283 118.700 -0.365 0.000 2.754 42 N HA -0.187 4.554 4.740 0.000 0.000 0.248 42 N C 1.168 176.621 175.510 -0.095 0.000 1.093 42 N CA 1.590 54.476 53.050 -0.274 0.000 0.699 42 N CB -1.345 36.870 38.487 -0.453 0.000 1.016 42 N HN 1.041 nan 8.380 nan 0.000 0.552 43 G N -2.517 106.295 108.800 0.021 0.000 2.458 43 G HA2 -0.348 3.612 3.960 0.000 0.000 0.237 43 G HA3 -0.348 3.612 3.960 0.000 0.000 0.237 43 G C 0.208 175.226 174.900 0.197 0.000 1.113 43 G CA 0.463 45.613 45.100 0.084 0.000 0.655 43 G HN 0.667 nan 8.290 nan 0.000 0.513 44 S N 1.650 117.415 115.700 0.109 0.000 2.531 44 S HA 0.493 4.963 4.470 0.000 0.000 0.279 44 S C 0.347 175.028 174.600 0.134 0.000 1.305 44 S CA -0.274 57.992 58.200 0.109 0.000 1.058 44 S CB 1.706 64.924 63.200 0.031 0.000 0.899 44 S HN 0.954 nan 8.310 nan 0.000 0.493 45 L N 3.585 124.863 121.223 0.091 0.000 2.485 45 L HA 0.220 4.560 4.340 0.000 0.000 0.275 45 L C 0.574 177.392 176.870 -0.086 0.000 1.207 45 L CA 0.726 55.475 54.840 -0.150 0.000 0.855 45 L CB 0.692 42.654 42.059 -0.162 0.000 1.114 45 L HN 0.644 nan 8.230 nan 0.000 0.485 46 S N 2.346 117.982 115.700 -0.108 0.000 2.693 46 S HA 0.328 4.798 4.470 0.000 0.000 0.276 46 S C 0.750 175.349 174.600 -0.002 0.000 1.192 46 S CA -0.330 57.876 58.200 0.009 0.000 0.994 46 S CB 0.792 64.056 63.200 0.107 0.000 1.012 46 S HN 0.795 nan 8.310 nan 0.000 0.550 47 E N 0.198 120.409 120.200 0.017 0.000 2.478 47 E HA 0.085 4.435 4.350 0.000 0.000 0.194 47 E C -0.051 176.569 176.600 0.034 0.000 1.045 47 E CA -0.023 56.384 56.400 0.012 0.000 0.868 47 E CB 0.242 29.945 29.700 0.005 0.000 0.885 47 E HN 0.538 nan 8.360 nan 0.000 0.505 48 E N 0.741 120.985 120.200 0.073 0.000 2.374 48 E HA 0.038 4.388 4.350 0.000 0.000 0.260 48 E C 0.692 177.409 176.600 0.195 0.000 1.101 48 E CA 0.456 56.926 56.400 0.117 0.000 0.907 48 E CB 0.900 30.646 29.700 0.077 0.000 1.014 48 E HN 0.045 nan 8.360 nan 0.000 0.427 49 T N -0.834 113.820 114.554 0.166 0.000 3.098 49 T HA 0.226 4.576 4.350 0.000 0.000 0.256 49 T C 0.317 175.106 174.700 0.148 0.000 0.921 49 T CA -0.486 61.684 62.100 0.116 0.000 0.916 49 T CB -0.240 68.658 68.868 0.050 0.000 1.246 49 T HN 0.275 nan 8.240 nan 0.000 0.511 50 N N 3.160 121.958 118.700 0.162 0.000 2.344 50 N HA 0.098 4.838 4.740 0.000 0.000 0.236 50 N C 1.478 177.154 175.510 0.277 0.000 1.279 50 N CA 0.778 53.921 53.050 0.156 0.000 0.882 50 N CB 1.027 39.575 38.487 0.101 0.000 1.110 50 N HN 0.535 nan 8.380 nan 0.000 0.436 51 S N -1.167 114.666 115.700 0.222 0.000 2.515 51 S HA 0.015 4.485 4.470 0.000 0.000 0.231 51 S C 0.400 175.244 174.600 0.407 0.000 0.987 51 S CA 0.082 58.454 58.200 0.286 0.000 0.936 51 S CB 0.140 63.458 63.200 0.195 0.000 0.766 51 S HN 0.339 nan 8.310 nan 0.000 0.528 52 S N 2.286 118.123 115.700 0.229 0.000 2.594 52 S HA 0.551 5.021 4.470 0.000 0.000 0.322 52 S C -0.938 173.609 174.600 -0.088 0.000 1.085 52 S CA -0.732 57.504 58.200 0.061 0.000 1.116 52 S CB 1.230 64.416 63.200 -0.024 0.000 0.979 52 S HN 0.465 nan 8.310 nan 0.000 0.465 53 L N 5.202 126.198 121.223 -0.378 0.000 2.259 53 L HA 0.511 4.851 4.340 0.000 0.000 0.288 53 L C -0.279 176.309 176.870 -0.471 0.000 1.051 53 L CA -0.233 54.239 54.840 -0.613 0.000 0.824 53 L CB -0.136 41.066 42.059 -1.428 0.000 1.206 53 L HN 0.388 nan 8.230 nan 0.000 0.429 54 N N 5.457 123.973 118.700 -0.306 0.000 2.445 54 N HA 0.463 5.203 4.740 0.000 0.000 0.264 54 N C -0.785 174.571 175.510 -0.256 0.000 1.227 54 N CA -0.076 52.822 53.050 -0.254 0.000 0.963 54 N CB 1.612 39.993 38.487 -0.177 0.000 1.188 54 N HN 0.593 nan 8.380 nan 0.000 0.491 55 I N 1.398 121.833 120.570 -0.226 0.000 2.534 55 I HA 0.218 4.388 4.170 0.000 0.000 0.286 55 I C -0.155 175.871 176.117 -0.151 0.000 1.094 55 I CA -0.634 60.547 61.300 -0.199 0.000 1.055 55 I CB 1.820 39.678 38.000 -0.237 0.000 1.225 55 I HN 0.063 nan 8.210 nan 0.000 0.435 56 V N 4.073 123.913 119.914 -0.124 0.000 3.438 56 V HA 0.316 4.436 4.120 0.000 0.000 0.298 56 V C 0.624 176.661 176.094 -0.096 0.000 1.148 56 V CA -1.097 61.140 62.300 -0.104 0.000 0.994 56 V CB 0.988 32.757 31.823 -0.090 0.000 1.236 56 V HN 0.699 nan 8.190 nan 0.000 0.455 57 N N 2.038 120.685 118.700 -0.090 0.000 2.822 57 N HA -0.160 4.580 4.740 0.000 0.000 0.307 57 N C 0.196 175.653 175.510 -0.089 0.000 1.153 57 N CA 0.842 53.837 53.050 -0.091 0.000 0.852 57 N CB -0.413 38.023 38.487 -0.085 0.000 1.039 57 N HN 0.893 nan 8.380 nan 0.000 0.597 58 A N 3.085 125.856 122.820 -0.081 0.000 2.546 58 A HA 0.075 4.395 4.320 0.000 0.000 0.243 58 A C 0.632 178.170 177.584 -0.076 0.000 1.063 58 A CA 0.337 52.338 52.037 -0.061 0.000 0.757 58 A CB 0.394 19.377 19.000 -0.027 0.000 0.991 58 A HN 0.505 nan 8.150 nan 0.000 0.503 59 K N 2.005 122.368 120.400 -0.063 0.000 2.259 59 K HA 0.443 4.763 4.320 0.000 0.000 0.249 59 K C 0.088 176.703 176.600 0.025 0.000 0.942 59 K CA -0.639 55.578 56.287 -0.117 0.000 0.816 59 K CB 1.367 33.818 32.500 -0.081 0.000 1.155 59 K HN 0.627 nan 8.250 nan 0.000 0.428 60 F N 1.381 121.348 119.950 0.028 0.000 2.141 60 F HA -0.302 4.226 4.527 0.000 0.000 0.300 60 F C 1.618 177.437 175.800 0.033 0.000 1.079 60 F CA 0.931 58.945 58.000 0.022 0.000 1.264 60 F CB -0.038 38.974 39.000 0.019 0.000 1.011 60 F HN 0.639 nan 8.300 nan 0.000 0.487 61 E N 0.191 120.525 120.200 0.223 0.000 2.267 61 E HA -0.177 4.173 4.350 0.000 0.000 0.197 61 E C 1.416 178.143 176.600 0.212 0.000 0.998 61 E CA 1.156 57.663 56.400 0.177 0.000 0.830 61 E CB -0.479 29.297 29.700 0.127 0.000 0.751 61 E HN 0.396 nan 8.360 nan 0.000 0.491 62 D N 0.118 120.605 120.400 0.145 0.000 2.312 62 D HA -0.004 4.636 4.640 0.000 0.000 0.211 62 D C 0.181 176.580 176.300 0.166 0.000 0.964 62 D CA 0.382 54.436 54.000 0.091 0.000 0.877 62 D CB -0.077 40.730 40.800 0.013 0.000 0.924 62 D HN -0.017 nan 8.370 nan 0.000 0.515 63 S N -0.005 115.783 115.700 0.147 0.000 2.558 63 S HA 0.443 4.913 4.470 0.000 0.000 0.288 63 S C 0.770 175.435 174.600 0.108 0.000 1.318 63 S CA 0.274 58.505 58.200 0.051 0.000 1.056 63 S CB 1.335 64.560 63.200 0.043 0.000 0.853 63 S HN 0.451 nan 8.310 nan 0.000 0.505 64 G N 1.284 109.984 108.800 -0.166 0.000 2.327 64 G HA2 0.281 4.242 3.960 0.000 0.000 0.291 64 G HA3 0.281 4.242 3.960 0.000 0.000 0.291 64 G C -1.834 173.067 174.900 0.001 0.000 1.290 64 G CA -0.881 44.230 45.100 0.018 0.000 0.857 64 G HN 0.629 nan 8.290 nan 0.000 0.520 65 E N -0.259 120.031 120.200 0.150 0.000 2.156 65 E HA 0.636 4.986 4.350 0.000 0.000 0.279 65 E C -1.359 175.324 176.600 0.138 0.000 0.965 65 E CA -0.604 55.953 56.400 0.263 0.000 0.789 65 E CB 0.973 30.805 29.700 0.219 0.000 1.098 65 E HN 0.391 nan 8.360 nan 0.000 0.397 66 Y N 2.621 123.052 120.300 0.219 0.000 2.562 66 Y HA 0.459 5.009 4.550 0.000 0.000 0.343 66 Y C -0.222 175.844 175.900 0.277 0.000 1.025 66 Y CA -0.738 57.521 58.100 0.265 0.000 1.082 66 Y CB 2.029 40.603 38.460 0.189 0.000 1.264 66 Y HN 0.458 nan 8.280 nan 0.000 0.478 67 K N 0.027 120.761 120.400 0.556 0.000 2.625 67 K HA 0.780 5.100 4.320 0.000 0.000 0.284 67 K C -1.661 175.172 176.600 0.388 0.000 0.984 67 K CA -0.876 55.649 56.287 0.396 0.000 0.865 67 K CB 1.258 33.890 32.500 0.220 0.000 1.468 67 K HN 0.770 nan 8.250 nan 0.000 0.407 68 c N -0.802 117.827 118.600 0.048 0.000 2.913 68 c HA 0.843 5.413 4.570 0.000 0.000 0.322 68 c C -0.899 173.047 174.090 -0.239 0.000 1.292 68 c CA -0.437 55.661 56.329 -0.386 0.000 1.649 68 c CB 1.533 43.318 42.510 -1.209 0.000 2.139 68 c HN 1.059 nan 8.230 nan 0.000 0.475 69 Q N 0.162 119.757 119.800 -0.342 0.000 2.522 69 Q HA 0.488 4.828 4.340 0.000 0.000 0.285 69 Q C -1.515 174.244 176.000 -0.400 0.000 0.982 69 Q CA -0.448 55.216 55.803 -0.233 0.000 0.805 69 Q CB 1.881 30.624 28.738 0.009 0.000 1.457 69 Q HN 0.975 nan 8.270 nan 0.000 0.394 70 H N 0.632 119.670 119.070 -0.054 0.000 2.915 70 H HA 0.162 4.718 4.556 0.000 0.000 0.298 70 H C 0.156 175.469 175.328 -0.025 0.000 1.516 70 H CA -0.471 55.546 56.048 -0.052 0.000 1.480 70 H CB 1.282 31.016 29.762 -0.046 0.000 1.847 70 H HN 0.672 nan 8.280 nan 0.000 0.806 71 Q N 0.587 120.475 119.800 0.147 0.000 2.002 71 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 71 Q C 0.691 176.723 176.000 0.053 0.000 0.988 71 Q CA 1.733 57.577 55.803 0.069 0.000 0.843 71 Q CB 0.131 28.895 28.738 0.044 0.000 0.908 71 Q HN 0.547 nan 8.270 nan 0.000 0.420 72 Q N 0.073 119.904 119.800 0.051 0.000 2.773 72 Q HA 0.471 4.811 4.340 0.000 0.000 0.373 72 Q C -1.753 174.269 176.000 0.037 0.000 0.940 72 Q CA -0.433 55.389 55.803 0.031 0.000 1.015 72 Q CB 0.581 29.327 28.738 0.012 0.000 1.349 72 Q HN 0.069 nan 8.270 nan 0.000 0.413 73 V N 0.541 120.486 119.914 0.051 0.000 3.178 73 V HA 0.374 4.494 4.120 0.000 0.000 0.302 73 V C -0.846 175.264 176.094 0.026 0.000 1.262 73 V CA -1.281 61.048 62.300 0.049 0.000 1.030 73 V CB 2.482 34.364 31.823 0.099 0.000 1.074 73 V HN 0.465 nan 8.190 nan 0.000 0.438 74 N N 2.144 120.852 118.700 0.013 0.000 2.458 74 N HA 0.312 5.052 4.740 0.000 0.000 0.270 74 N C -0.084 175.414 175.510 -0.019 0.000 1.102 74 N CA -0.491 52.553 53.050 -0.010 0.000 0.967 74 N CB 0.466 38.947 38.487 -0.010 0.000 1.078 74 N HN 0.846 nan 8.380 nan 0.000 0.471 75 E N 0.309 120.478 120.200 -0.051 0.000 2.565 75 E HA -0.048 4.302 4.350 0.000 0.000 0.268 75 E C -0.214 176.366 176.600 -0.034 0.000 1.000 75 E CA -0.045 56.316 56.400 -0.066 0.000 0.964 75 E CB 0.074 29.680 29.700 -0.158 0.000 0.955 75 E HN 0.571 nan 8.360 nan 0.000 0.459 76 S N 1.986 117.678 115.700 -0.014 0.000 2.600 76 S HA 0.043 4.513 4.470 0.000 0.000 0.265 76 S C 0.187 174.809 174.600 0.036 0.000 1.325 76 S CA -0.920 57.292 58.200 0.019 0.000 1.002 76 S CB 0.834 64.056 63.200 0.038 0.000 0.921 76 S HN 0.507 nan 8.310 nan 0.000 0.554 77 E N 2.325 122.553 120.200 0.047 0.000 2.265 77 E HA 0.232 4.582 4.350 0.000 0.000 0.272 77 E C -2.096 174.558 176.600 0.090 0.000 1.067 77 E CA -1.691 54.742 56.400 0.055 0.000 0.900 77 E CB -0.346 29.385 29.700 0.052 0.000 1.017 77 E HN 0.449 nan 8.360 nan 0.000 0.431 78 P HA -0.133 nan 4.420 nan 0.000 0.271 78 P C -0.625 176.781 177.300 0.176 0.000 1.197 78 P CA 0.317 63.508 63.100 0.152 0.000 0.777 78 P CB 0.507 32.285 31.700 0.130 0.000 0.827 79 V N 2.202 122.257 119.914 0.235 0.000 2.668 79 V HA 0.262 4.382 4.120 0.000 0.000 0.304 79 V C -1.043 175.225 176.094 0.289 0.000 1.071 79 V CA -0.566 61.867 62.300 0.220 0.000 0.894 79 V CB 1.711 33.630 31.823 0.160 0.000 1.008 79 V HN 0.380 nan 8.190 nan 0.000 0.425 80 Y N 5.098 125.494 120.300 0.159 0.000 2.323 80 Y HA 0.752 5.302 4.550 0.000 0.000 0.331 80 Y C -0.628 175.372 175.900 0.166 0.000 1.092 80 Y CA -0.712 57.494 58.100 0.177 0.000 1.150 80 Y CB 1.706 40.241 38.460 0.126 0.000 1.200 80 Y HN 0.594 nan 8.280 nan 0.000 0.472 81 L N 5.886 126.749 121.223 -0.600 0.000 2.356 81 L HA 0.514 4.854 4.340 0.000 0.000 0.277 81 L C -1.217 175.360 176.870 -0.489 0.000 0.996 81 L CA -0.395 54.244 54.840 -0.335 0.000 0.822 81 L CB 1.711 43.667 42.059 -0.173 0.000 1.256 81 L HN 0.735 nan 8.230 nan 0.000 0.413 82 E N 3.375 123.518 120.200 -0.096 0.000 2.210 82 E HA 0.587 4.937 4.350 0.000 0.000 0.266 82 E C -1.648 174.963 176.600 0.018 0.000 0.883 82 E CA -0.781 55.605 56.400 -0.023 0.000 0.761 82 E CB 2.074 31.871 29.700 0.161 0.000 1.156 82 E HN 0.501 nan 8.360 nan 0.000 0.412 83 V N 4.989 124.856 119.914 -0.079 0.000 2.472 83 V HA 0.463 4.584 4.120 0.000 0.000 0.290 83 V C -0.687 175.393 176.094 -0.023 0.000 1.037 83 V CA -0.361 62.002 62.300 0.105 0.000 0.908 83 V CB 0.741 32.706 31.823 0.237 0.000 0.985 83 V HN 0.538 nan 8.190 nan 0.000 0.454 84 F N 1.583 121.701 119.950 0.281 0.000 2.598 84 F HA 0.691 5.218 4.527 0.000 0.000 0.327 84 F C 0.360 176.568 175.800 0.681 0.000 1.057 84 F CA -0.799 57.414 58.000 0.355 0.000 0.957 84 F CB 2.167 41.294 39.000 0.212 0.000 1.278 84 F HN 0.347 nan 8.300 nan 0.000 0.484 85 S N 1.392 117.572 115.700 0.799 0.000 2.779 85 S HA 0.574 5.044 4.470 0.000 0.000 0.293 85 S C -1.731 173.083 174.600 0.357 0.000 1.150 85 S CA -0.262 58.330 58.200 0.652 0.000 1.057 85 S CB 0.346 63.808 63.200 0.436 0.000 1.021 85 S HN 0.728 nan 8.310 nan 0.000 0.485 86 D N 2.419 123.000 120.400 0.303 0.000 2.798 86 D HA 0.104 4.744 4.640 0.000 0.000 0.265 86 D C 0.152 176.492 176.300 0.066 0.000 1.223 86 D CA -0.446 53.635 54.000 0.136 0.000 0.743 86 D CB 0.502 41.533 40.800 0.386 0.000 1.276 86 D HN 0.498 nan 8.370 nan 0.000 0.421 87 W N 0.766 122.060 121.300 -0.010 0.000 2.379 87 W HA 0.097 4.758 4.660 0.000 0.000 0.307 87 W C 0.731 177.326 176.519 0.125 0.000 1.200 87 W CA 0.725 57.998 57.345 -0.120 0.000 1.297 87 W CB 0.156 29.280 29.460 -0.559 0.000 1.140 87 W HN 0.176 nan 8.180 nan 0.000 0.507 88 L N 0.643 122.131 121.223 0.441 0.000 2.362 88 L HA 0.446 4.786 4.340 0.000 0.000 0.271 88 L C -0.918 176.114 176.870 0.271 0.000 1.002 88 L CA -1.010 54.044 54.840 0.357 0.000 0.818 88 L CB 1.985 44.187 42.059 0.238 0.000 1.298 88 L HN -0.326 nan 8.230 nan 0.000 0.420 89 L N 3.847 125.134 121.223 0.106 0.000 2.406 89 L HA 0.518 4.858 4.340 0.000 0.000 0.272 89 L C -1.159 175.590 176.870 -0.201 0.000 0.980 89 L CA -0.493 54.203 54.840 -0.241 0.000 0.831 89 L CB 1.834 43.417 42.059 -0.794 0.000 1.253 89 L HN 0.445 nan 8.230 nan 0.000 0.406 90 L N 4.834 125.951 121.223 -0.176 0.000 2.281 90 L HA 0.474 4.814 4.340 0.000 0.000 0.285 90 L C -0.425 176.311 176.870 -0.224 0.000 1.074 90 L CA 0.533 55.312 54.840 -0.102 0.000 0.817 90 L CB 0.694 42.772 42.059 0.032 0.000 1.168 90 L HN 0.725 nan 8.230 nan 0.000 0.434 91 Q N 4.159 123.765 119.800 -0.324 0.000 2.274 91 Q HA 0.816 5.156 4.340 0.000 0.000 0.260 91 Q C -0.972 174.812 176.000 -0.360 0.000 0.974 91 Q CA -0.853 54.675 55.803 -0.459 0.000 0.876 91 Q CB 2.010 30.174 28.738 -0.958 0.000 1.297 91 Q HN 0.841 nan 8.270 nan 0.000 0.446 92 A N 0.807 123.567 122.820 -0.100 0.000 2.386 92 A HA 0.468 4.788 4.320 0.000 0.000 0.311 92 A C 0.712 178.520 177.584 0.374 0.000 1.068 92 A CA -0.478 51.600 52.037 0.068 0.000 0.743 92 A CB 1.317 20.329 19.000 0.019 0.000 1.258 92 A HN 0.856 nan 8.150 nan 0.000 0.429 93 S N 1.404 117.390 115.700 0.477 0.000 2.351 93 S HA 0.183 4.653 4.470 0.000 0.000 0.220 93 S C 0.942 175.657 174.600 0.192 0.000 1.035 93 S CA 1.319 59.746 58.200 0.380 0.000 1.031 93 S CB -0.358 63.050 63.200 0.346 0.000 0.928 93 S HN 2.157 nan 8.310 nan 0.000 0.433 94 A N 0.201 123.111 122.820 0.150 0.000 2.449 94 A HA 0.659 4.979 4.320 0.000 0.000 0.302 94 A C 0.272 177.904 177.584 0.080 0.000 1.048 94 A CA -0.699 51.398 52.037 0.099 0.000 0.708 94 A CB 1.204 20.251 19.000 0.078 0.000 1.274 94 A HN 0.285 nan 8.150 nan 0.000 0.410 95 E N 0.166 120.414 120.200 0.080 0.000 2.435 95 E HA 0.139 4.489 4.350 0.000 0.000 0.195 95 E C -0.420 176.215 176.600 0.059 0.000 1.029 95 E CA 0.735 57.177 56.400 0.069 0.000 0.865 95 E CB 0.336 30.089 29.700 0.087 0.000 0.833 95 E HN 0.416 nan 8.360 nan 0.000 0.510 96 V N 1.104 121.053 119.914 0.057 0.000 2.808 96 V HA 0.340 4.460 4.120 0.000 0.000 0.308 96 V C -0.538 175.583 176.094 0.045 0.000 1.099 96 V CA -0.924 61.406 62.300 0.050 0.000 0.920 96 V CB 2.272 34.126 31.823 0.051 0.000 1.014 96 V HN -0.222 nan 8.190 nan 0.000 0.425 97 V N 4.133 124.070 119.914 0.038 0.000 2.808 97 V HA 0.480 4.600 4.120 0.000 0.000 0.308 97 V C -0.164 175.948 176.094 0.029 0.000 1.099 97 V CA -0.715 61.605 62.300 0.033 0.000 0.920 97 V CB 2.334 34.173 31.823 0.026 0.000 1.014 97 V HN 0.798 nan 8.190 nan 0.000 0.425 98 M N 2.498 122.115 119.600 0.027 0.000 2.239 98 M HA 0.208 4.688 4.480 0.000 0.000 0.348 98 M C 0.527 176.838 176.300 0.020 0.000 1.239 98 M CA 0.357 55.671 55.300 0.024 0.000 1.114 98 M CB -0.036 32.578 32.600 0.023 0.000 1.641 98 M HN 0.805 nan 8.290 nan 0.000 0.453 99 E N 1.016 121.227 120.200 0.018 0.000 2.652 99 E HA 0.098 4.448 4.350 0.000 0.000 0.255 99 E C 0.987 177.594 176.600 0.012 0.000 0.952 99 E CA 1.126 57.535 56.400 0.015 0.000 0.947 99 E CB 0.273 29.982 29.700 0.015 0.000 0.912 99 E HN 0.908 nan 8.360 nan 0.000 0.489 100 G N 3.389 112.193 108.800 0.007 0.000 2.238 100 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 100 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 100 G C 0.216 175.120 174.900 0.006 0.000 0.996 100 G CA -0.122 44.981 45.100 0.006 0.000 0.632 100 G HN 0.506 nan 8.290 nan 0.000 0.503 101 Q N 1.182 120.988 119.800 0.009 0.000 2.316 101 Q HA 0.516 4.856 4.340 0.000 0.000 0.215 101 Q C -2.221 173.778 176.000 -0.001 0.000 1.020 101 Q CA -1.496 54.316 55.803 0.015 0.000 0.970 101 Q CB 0.927 29.682 28.738 0.028 0.000 1.187 101 Q HN 0.390 nan 8.270 nan 0.000 0.546 102 P HA 0.327 nan 4.420 nan 0.000 0.284 102 P C -1.092 176.180 177.300 -0.047 0.000 1.258 102 P CA -0.531 62.546 63.100 -0.040 0.000 0.824 102 P CB 1.051 32.807 31.700 0.093 0.000 1.038 103 L N 2.918 123.989 121.223 -0.254 0.000 2.438 103 L HA 0.572 4.912 4.340 0.000 0.000 0.270 103 L C -1.778 174.868 176.870 -0.372 0.000 0.972 103 L CA -0.567 54.173 54.840 -0.166 0.000 0.831 103 L CB 1.110 43.082 42.059 -0.145 0.000 1.273 103 L HN 0.125 nan 8.230 nan 0.000 0.405 104 F N 5.554 125.501 119.950 -0.006 0.000 2.477 104 F HA 0.640 5.167 4.527 0.000 0.000 0.335 104 F C -0.475 175.292 175.800 -0.056 0.000 1.130 104 F CA -0.570 57.429 58.000 -0.001 0.000 0.948 104 F CB 1.639 40.714 39.000 0.126 0.000 1.154 104 F HN 0.206 nan 8.300 nan 0.000 0.439 105 L N 3.801 124.989 121.223 -0.059 0.000 2.334 105 L HA 0.706 5.046 4.340 0.000 0.000 0.276 105 L C -0.349 176.404 176.870 -0.195 0.000 1.014 105 L CA -0.931 53.798 54.840 -0.185 0.000 0.815 105 L CB 2.354 44.224 42.059 -0.315 0.000 1.268 105 L HN 0.598 nan 8.230 nan 0.000 0.428 106 R N 1.643 122.006 120.500 -0.227 0.000 2.538 106 R HA 0.373 4.713 4.340 0.000 0.000 0.292 106 R C -1.591 174.689 176.300 -0.033 0.000 1.008 106 R CA -0.499 55.495 56.100 -0.176 0.000 0.896 106 R CB 1.951 31.947 30.300 -0.506 0.000 1.187 106 R HN 0.748 nan 8.270 nan 0.000 0.440 107 c N 4.748 123.446 118.600 0.163 0.000 2.322 107 c HA 0.353 4.923 4.570 0.000 0.000 0.343 107 c C -0.345 173.772 174.090 0.046 0.000 1.190 107 c CA -0.186 56.181 56.329 0.064 0.000 1.704 107 c CB -1.002 41.446 42.510 -0.104 0.000 2.293 107 c HN 0.802 nan 8.230 nan 0.000 0.523 108 H N 3.038 122.049 119.070 -0.099 0.000 2.488 108 H HA 0.574 5.130 4.556 0.000 0.000 0.322 108 H C 0.396 175.807 175.328 0.137 0.000 1.078 108 H CA 0.595 56.608 56.048 -0.059 0.000 1.260 108 H CB 1.264 30.906 29.762 -0.200 0.000 1.425 108 H HN 0.810 nan 8.280 nan 0.000 0.471 109 G N 4.048 112.702 108.800 -0.242 0.000 2.425 109 G HA2 0.111 4.071 3.960 0.000 0.000 0.302 109 G HA3 0.111 4.071 3.960 0.000 0.000 0.302 109 G C -0.655 174.089 174.900 -0.259 0.000 1.159 109 G CA -0.859 44.186 45.100 -0.091 0.000 0.865 109 G HN 0.674 nan 8.290 nan 0.000 0.515 110 W N 2.128 123.183 121.300 -0.409 0.000 2.187 110 W HA 0.065 4.726 4.660 0.000 0.000 0.348 110 W C 0.895 176.833 176.519 -0.968 0.000 1.282 110 W CA 0.147 56.904 57.345 -0.979 0.000 1.271 110 W CB 0.163 29.055 29.460 -0.947 0.000 1.170 110 W HN 0.774 nan 8.180 nan 0.000 0.583 111 R N 2.949 122.386 120.500 -1.770 0.000 3.913 111 R HA -0.366 3.974 4.340 0.000 0.000 0.308 111 R C 0.850 176.668 176.300 -0.803 0.000 1.225 111 R CA 1.256 56.570 56.100 -1.310 0.000 0.869 111 R CB -1.644 27.783 30.300 -1.455 0.000 1.266 111 R HN 0.684 nan 8.270 nan 0.000 0.534 112 N N -1.555 116.785 118.700 -0.600 0.000 2.782 112 N HA -0.188 4.552 4.740 0.000 0.000 0.251 112 N C 0.010 175.427 175.510 -0.155 0.000 1.101 112 N CA 1.432 54.302 53.050 -0.300 0.000 0.764 112 N CB -0.722 37.684 38.487 -0.134 0.000 1.122 112 N HN 0.352 nan 8.380 nan 0.000 0.561 113 W N 0.880 122.050 121.300 -0.218 0.000 1.629 113 W HA 0.187 4.847 4.660 0.000 0.000 0.336 113 W C 1.080 177.442 176.519 -0.260 0.000 1.478 113 W CA 0.395 57.595 57.345 -0.242 0.000 1.673 113 W CB -0.300 28.939 29.460 -0.368 0.000 1.454 113 W HN 0.035 nan 8.180 nan 0.000 0.761 114 D N -0.238 120.130 120.400 -0.053 0.000 2.185 114 D HA 0.393 5.033 4.640 0.000 0.000 0.247 114 D C -0.851 175.229 176.300 -0.367 0.000 1.027 114 D CA -0.323 53.533 54.000 -0.240 0.000 0.861 114 D CB 2.326 42.966 40.800 -0.267 0.000 1.202 114 D HN -0.197 nan 8.370 nan 0.000 0.453 115 V N 2.423 122.073 119.914 -0.441 0.000 2.680 115 V HA 0.456 4.576 4.120 0.000 0.000 0.309 115 V C -0.867 174.920 176.094 -0.511 0.000 1.052 115 V CA -0.728 61.378 62.300 -0.325 0.000 0.908 115 V CB 1.375 33.125 31.823 -0.122 0.000 1.001 115 V HN 0.451 nan 8.190 nan 0.000 0.431 116 Y N 0.597 120.928 120.300 0.051 0.000 2.633 116 Y HA 0.514 5.064 4.550 0.000 0.000 0.339 116 Y C 0.599 176.545 175.900 0.076 0.000 1.045 116 Y CA -1.420 56.726 58.100 0.077 0.000 1.098 116 Y CB 1.362 39.883 38.460 0.101 0.000 1.296 116 Y HN 0.535 nan 8.280 nan 0.000 0.494 117 K N 0.515 121.057 120.400 0.237 0.000 3.451 117 K HA -0.147 4.173 4.320 0.000 0.000 0.273 117 K C -1.262 175.411 176.600 0.121 0.000 0.944 117 K CA 0.050 56.422 56.287 0.141 0.000 0.734 117 K CB -1.145 31.503 32.500 0.247 0.000 1.437 117 K HN 0.311 nan 8.250 nan 0.000 0.454 118 V N 2.125 122.049 119.914 0.016 0.000 2.546 118 V HA 0.417 4.537 4.120 0.000 0.000 0.284 118 V C 0.523 176.659 176.094 0.071 0.000 1.050 118 V CA -0.189 62.124 62.300 0.021 0.000 0.981 118 V CB 1.264 33.060 31.823 -0.044 0.000 0.990 118 V HN 0.226 nan 8.190 nan 0.000 0.474 119 I N 5.035 125.648 120.570 0.070 0.000 2.534 119 I HA 0.392 4.562 4.170 0.000 0.000 0.288 119 I C -1.296 174.847 176.117 0.045 0.000 1.077 119 I CA -0.585 60.786 61.300 0.118 0.000 1.051 119 I CB 1.908 40.016 38.000 0.179 0.000 1.234 119 I HN 0.446 nan 8.210 nan 0.000 0.425 120 Y N 4.957 125.338 120.300 0.135 0.000 2.323 120 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 120 Y C -0.637 175.255 175.900 -0.014 0.000 1.092 120 Y CA -0.132 58.061 58.100 0.154 0.000 1.150 120 Y CB 1.130 39.695 38.460 0.176 0.000 1.200 120 Y HN 0.321 nan 8.280 nan 0.000 0.472 121 Y N 1.771 121.987 120.300 -0.139 0.000 2.446 121 Y HA 0.432 4.983 4.550 0.000 0.000 0.345 121 Y C -0.256 175.399 175.900 -0.408 0.000 0.984 121 Y CA -1.602 56.258 58.100 -0.400 0.000 1.058 121 Y CB 1.953 39.817 38.460 -0.994 0.000 1.220 121 Y HN 0.352 nan 8.280 nan 0.000 0.455 122 K N 2.903 123.149 120.400 -0.256 0.000 2.535 122 K HA 0.258 4.578 4.320 0.000 0.000 0.253 122 K C -1.157 175.294 176.600 -0.248 0.000 0.953 122 K CA -0.335 55.654 56.287 -0.497 0.000 0.863 122 K CB 0.618 32.687 32.500 -0.718 0.000 1.111 122 K HN 0.785 nan 8.250 nan 0.000 0.431 123 D N 3.462 123.769 120.400 -0.154 0.000 2.746 123 D HA -0.171 4.470 4.640 0.000 0.000 0.236 123 D C 0.660 176.976 176.300 0.026 0.000 1.129 123 D CA 1.729 55.706 54.000 -0.038 0.000 0.691 123 D CB -1.069 39.695 40.800 -0.060 0.000 1.077 123 D HN 1.115 nan 8.370 nan 0.000 0.432 124 G N -0.814 108.041 108.800 0.092 0.000 2.212 124 G HA2 -0.338 3.622 3.960 0.000 0.000 0.266 124 G HA3 -0.338 3.622 3.960 0.000 0.000 0.266 124 G C 0.122 175.130 174.900 0.178 0.000 0.978 124 G CA 0.660 45.865 45.100 0.176 0.000 0.632 124 G HN 0.427 nan 8.290 nan 0.000 0.537 125 E N 0.696 120.933 120.200 0.061 0.000 2.231 125 E HA 0.614 4.964 4.350 0.000 0.000 0.277 125 E C 0.720 177.228 176.600 -0.153 0.000 0.999 125 E CA 0.154 56.545 56.400 -0.015 0.000 0.827 125 E CB 1.561 31.226 29.700 -0.058 0.000 1.101 125 E HN 0.665 nan 8.360 nan 0.000 0.393 126 A N 2.423 125.075 122.820 -0.281 0.000 2.425 126 A HA 0.161 4.481 4.320 0.000 0.000 0.242 126 A C 0.461 177.856 177.584 -0.315 0.000 1.077 126 A CA 0.030 51.721 52.037 -0.578 0.000 0.781 126 A CB 0.319 19.063 19.000 -0.426 0.000 1.020 126 A HN 0.547 nan 8.150 nan 0.000 0.494 127 L N -0.224 120.841 121.223 -0.262 0.000 2.658 127 L HA 0.411 4.751 4.340 0.000 0.000 0.201 127 L C -0.001 176.861 176.870 -0.013 0.000 1.050 127 L CA 1.189 55.976 54.840 -0.089 0.000 0.893 127 L CB 0.142 42.194 42.059 -0.013 0.000 1.503 127 L HN 0.612 nan 8.230 nan 0.000 0.485 128 K N -0.740 119.706 120.400 0.077 0.000 2.508 128 K HA 0.416 4.736 4.320 0.000 0.000 0.260 128 K C -1.970 174.722 176.600 0.153 0.000 0.949 128 K CA -0.445 55.911 56.287 0.115 0.000 0.834 128 K CB 2.497 35.191 32.500 0.324 0.000 1.365 128 K HN -0.079 nan 8.250 nan 0.000 0.437 129 Y N 0.683 120.844 120.300 -0.232 0.000 2.457 129 Y HA 0.593 5.143 4.550 0.000 0.000 0.343 129 Y C -1.964 173.690 175.900 -0.411 0.000 0.994 129 Y CA -0.613 57.364 58.100 -0.205 0.000 1.031 129 Y CB 1.333 39.651 38.460 -0.236 0.000 1.246 129 Y HN 0.669 nan 8.280 nan 0.000 0.449 130 W N 3.922 124.644 121.300 -0.963 0.000 3.075 130 W HA 0.454 5.114 4.660 0.000 0.000 0.334 130 W C -0.851 175.174 176.519 -0.825 0.000 1.243 130 W CA -0.668 56.234 57.345 -0.740 0.000 1.170 130 W CB 0.650 29.985 29.460 -0.209 0.000 1.452 130 W HN 0.529 nan 8.180 nan 0.000 0.572 131 Y N 0.036 120.319 120.300 -0.029 0.000 2.226 131 Y HA 0.099 4.649 4.550 0.000 0.000 0.275 131 Y C 1.159 177.181 175.900 0.202 0.000 1.087 131 Y CA 0.943 59.089 58.100 0.078 0.000 1.086 131 Y CB -0.283 38.252 38.460 0.125 0.000 1.026 131 Y HN 0.068 nan 8.280 nan 0.000 0.484 132 E N 3.126 123.568 120.200 0.404 0.000 2.129 132 E HA 0.013 4.363 4.350 0.000 0.000 0.283 132 E C -0.223 176.422 176.600 0.075 0.000 1.080 132 E CA -0.332 56.193 56.400 0.208 0.000 0.867 132 E CB 0.044 29.862 29.700 0.196 0.000 1.056 132 E HN 0.389 nan 8.360 nan 0.000 0.404 133 N N 3.400 122.079 118.700 -0.036 0.000 2.178 133 N HA -0.187 4.553 4.740 0.000 0.000 0.220 133 N C -0.304 175.129 175.510 -0.129 0.000 1.292 133 N CA 0.780 53.794 53.050 -0.060 0.000 0.871 133 N CB 0.622 39.057 38.487 -0.086 0.000 1.085 133 N HN 0.507 nan 8.380 nan 0.000 0.438 134 H N -0.970 117.877 119.070 -0.373 0.000 3.220 134 H HA 0.468 5.024 4.556 0.000 0.000 0.299 134 H C -1.130 174.078 175.328 -0.200 0.000 1.604 134 H CA -0.765 54.967 56.048 -0.527 0.000 1.260 134 H CB 1.086 29.997 29.762 -1.419 0.000 1.846 134 H HN 0.645 nan 8.280 nan 0.000 0.632 135 N N 1.659 119.827 118.700 -0.885 0.000 2.716 135 N HA 0.153 4.894 4.740 0.000 0.000 0.253 135 N C -0.669 174.627 175.510 -0.355 0.000 1.170 135 N CA -0.369 52.419 53.050 -0.435 0.000 0.807 135 N CB 1.406 39.695 38.487 -0.330 0.000 1.183 135 N HN 0.589 nan 8.380 nan 0.000 0.524 136 I N 1.428 121.813 120.570 -0.309 0.000 3.022 136 I HA -0.143 4.027 4.170 0.000 0.000 0.290 136 I C 0.114 176.113 176.117 -0.197 0.000 1.212 136 I CA 0.918 62.072 61.300 -0.243 0.000 1.377 136 I CB 0.121 37.776 38.000 -0.574 0.000 1.417 136 I HN 0.280 nan 8.210 nan 0.000 0.540 137 S N 7.424 123.053 115.700 -0.117 0.000 2.537 137 S HA 0.736 5.206 4.470 0.000 0.000 0.301 137 S C -0.612 173.805 174.600 -0.306 0.000 1.092 137 S CA -0.750 57.275 58.200 -0.293 0.000 1.048 137 S CB 1.239 64.344 63.200 -0.160 0.000 1.053 137 S HN 0.576 nan 8.310 nan 0.000 0.501 138 I N 3.455 123.721 120.570 -0.507 0.000 2.512 138 I HA 0.236 4.406 4.170 0.000 0.000 0.287 138 I C 1.167 177.078 176.117 -0.343 0.000 1.069 138 I CA -0.641 60.469 61.300 -0.316 0.000 1.056 138 I CB 2.371 40.232 38.000 -0.231 0.000 1.229 138 I HN 0.879 nan 8.210 nan 0.000 0.429 139 T N 2.277 116.719 114.554 -0.187 0.000 2.697 139 T HA -0.005 4.345 4.350 0.000 0.000 0.244 139 T C 0.618 175.272 174.700 -0.077 0.000 1.090 139 T CA 0.528 62.561 62.100 -0.112 0.000 1.255 139 T CB -0.488 68.353 68.868 -0.045 0.000 0.931 139 T HN 0.600 nan 8.240 nan 0.000 0.406 140 N N 2.292 120.964 118.700 -0.047 0.000 2.472 140 N HA 0.509 5.249 4.740 0.000 0.000 0.277 140 N C -0.962 174.527 175.510 -0.035 0.000 1.081 140 N CA -0.580 52.453 53.050 -0.028 0.000 0.973 140 N CB 0.909 39.389 38.487 -0.012 0.000 1.105 140 N HN 0.732 nan 8.380 nan 0.000 0.470 141 A N 1.905 124.709 122.820 -0.027 0.000 2.290 141 A HA 0.559 4.879 4.320 0.000 0.000 0.310 141 A C 0.235 177.817 177.584 -0.003 0.000 1.202 141 A CA -0.621 51.403 52.037 -0.021 0.000 0.837 141 A CB 0.170 19.158 19.000 -0.020 0.000 1.139 141 A HN 0.721 nan 8.150 nan 0.000 0.509 142 T N 0.961 115.517 114.554 0.003 0.000 2.824 142 T HA 0.254 4.604 4.350 0.000 0.000 0.277 142 T C 1.274 175.986 174.700 0.019 0.000 0.975 142 T CA -0.014 62.092 62.100 0.011 0.000 0.966 142 T CB 1.475 70.350 68.868 0.012 0.000 1.054 142 T HN 0.713 nan 8.240 nan 0.000 0.533 143 V N 0.164 120.091 119.914 0.021 0.000 3.506 143 V HA 0.066 4.187 4.120 0.000 0.000 0.263 143 V C 1.580 177.694 176.094 0.033 0.000 1.203 143 V CA 1.148 63.464 62.300 0.027 0.000 1.133 143 V CB -0.570 31.267 31.823 0.023 0.000 0.802 143 V HN 0.791 nan 8.190 nan 0.000 0.459 144 E N -0.202 120.015 120.200 0.029 0.000 2.427 144 E HA -0.068 4.282 4.350 0.000 0.000 0.196 144 E C 1.460 178.088 176.600 0.046 0.000 1.028 144 E CA 0.726 57.143 56.400 0.029 0.000 0.864 144 E CB 0.006 29.717 29.700 0.018 0.000 0.813 144 E HN 0.582 nan 8.360 nan 0.000 0.514 145 D N 0.331 120.769 120.400 0.064 0.000 2.347 145 D HA 0.016 4.656 4.640 0.000 0.000 0.215 145 D C 0.173 176.583 176.300 0.182 0.000 0.976 145 D CA 0.355 54.425 54.000 0.117 0.000 0.884 145 D CB 0.189 41.045 40.800 0.092 0.000 0.915 145 D HN 0.008 nan 8.370 nan 0.000 0.526 146 S N -0.183 115.592 115.700 0.124 0.000 2.573 146 S HA 0.471 4.941 4.470 0.000 0.000 0.277 146 S C 0.742 175.433 174.600 0.153 0.000 1.346 146 S CA 0.092 58.379 58.200 0.145 0.000 1.034 146 S CB 1.570 64.824 63.200 0.089 0.000 0.879 146 S HN 0.426 nan 8.310 nan 0.000 0.528 147 G N 0.404 109.319 108.800 0.193 0.000 2.343 147 G HA2 0.374 4.334 3.960 0.000 0.000 0.289 147 G HA3 0.374 4.334 3.960 0.000 0.000 0.289 147 G C -0.889 174.114 174.900 0.172 0.000 1.295 147 G CA -0.240 44.916 45.100 0.095 0.000 0.869 147 G HN 0.884 nan 8.290 nan 0.000 0.522 148 T N -0.976 113.617 114.554 0.065 0.000 2.791 148 T HA 0.728 5.078 4.350 0.000 0.000 0.288 148 T C -0.993 173.780 174.700 0.121 0.000 0.999 148 T CA -0.470 61.733 62.100 0.172 0.000 0.952 148 T CB 0.713 69.665 68.868 0.140 0.000 0.938 148 T HN 0.539 nan 8.240 nan 0.000 0.444 149 Y N 3.082 123.457 120.300 0.125 0.000 2.519 149 Y HA 0.728 5.278 4.550 0.000 0.000 0.324 149 Y C -0.119 175.921 175.900 0.233 0.000 1.214 149 Y CA -0.882 57.296 58.100 0.129 0.000 1.260 149 Y CB 1.345 39.872 38.460 0.112 0.000 1.311 149 Y HN 0.881 nan 8.280 nan 0.000 0.505 150 Y N -1.500 118.995 120.300 0.325 0.000 2.687 150 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 150 Y C -1.495 174.550 175.900 0.242 0.000 1.189 150 Y CA -2.295 55.926 58.100 0.202 0.000 1.097 150 Y CB 0.224 38.731 38.460 0.079 0.000 1.342 150 Y HN 0.832 nan 8.280 nan 0.000 0.461 151 c N 0.600 119.425 118.600 0.374 0.000 2.779 151 c HA 1.025 5.595 4.570 0.000 0.000 0.314 151 c C -0.146 174.081 174.090 0.230 0.000 1.231 151 c CA -0.112 56.330 56.329 0.187 0.000 1.652 151 c CB 1.276 43.692 42.510 -0.157 0.000 2.198 151 c HN 1.315 nan 8.230 nan 0.000 0.483 152 T N -0.616 114.058 114.554 0.201 0.000 2.907 152 T HA 0.922 5.272 4.350 0.000 0.000 0.292 152 T C -0.194 174.589 174.700 0.138 0.000 1.043 152 T CA 0.153 62.367 62.100 0.189 0.000 1.003 152 T CB 1.593 70.602 68.868 0.235 0.000 1.084 152 T HN 2.204 nan 8.240 nan 0.000 0.483 153 G N 0.638 109.525 108.800 0.144 0.000 2.601 153 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 153 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 153 G C -1.905 173.098 174.900 0.172 0.000 1.456 153 G CA -1.063 44.118 45.100 0.134 0.000 0.804 153 G HN 0.854 nan 8.290 nan 0.000 0.499 154 K N -0.055 120.449 120.400 0.173 0.000 2.138 154 K HA 0.725 5.045 4.320 0.000 0.000 0.263 154 K C -1.017 175.718 176.600 0.226 0.000 0.965 154 K CA -0.573 55.825 56.287 0.186 0.000 0.868 154 K CB 1.861 34.465 32.500 0.173 0.000 1.083 154 K HN 0.267 nan 8.250 nan 0.000 0.443 155 V N 5.272 125.363 119.914 0.295 0.000 2.531 155 V HA 0.314 4.434 4.120 0.000 0.000 0.301 155 V C -0.218 175.996 176.094 0.200 0.000 1.034 155 V CA -0.664 61.715 62.300 0.132 0.000 0.865 155 V CB 0.688 32.571 31.823 0.099 0.000 0.995 155 V HN 1.206 nan 8.190 nan 0.000 0.424 156 W N 1.812 123.176 121.300 0.105 0.000 1.958 156 W HA -0.335 4.325 4.660 0.000 0.000 0.295 156 W C 1.408 177.958 176.519 0.051 0.000 1.869 156 W CA 1.448 58.802 57.345 0.016 0.000 2.138 156 W CB -0.801 28.638 29.460 -0.034 0.000 0.945 156 W HN 0.515 nan 8.180 nan 0.000 0.448 157 Q N -0.773 119.232 119.800 0.341 0.000 2.028 157 Q HA 0.424 4.764 4.340 0.000 0.000 0.207 157 Q C -0.430 175.606 176.000 0.060 0.000 0.776 157 Q CA 0.338 56.234 55.803 0.156 0.000 1.015 157 Q CB 0.785 29.584 28.738 0.101 0.000 1.215 157 Q HN 0.271 nan 8.270 nan 0.000 0.445 158 L N 0.657 121.904 121.223 0.039 0.000 2.323 158 L HA 0.531 4.871 4.340 0.000 0.000 0.265 158 L C -0.318 176.272 176.870 -0.466 0.000 1.012 158 L CA -0.840 53.844 54.840 -0.260 0.000 0.820 158 L CB 1.880 43.671 42.059 -0.448 0.000 1.334 158 L HN -0.100 nan 8.230 nan 0.000 0.427 159 D N 0.933 120.998 120.400 -0.558 0.000 2.210 159 D HA 0.457 5.098 4.640 0.000 0.000 0.249 159 D C -1.227 174.628 176.300 -0.742 0.000 1.062 159 D CA 0.204 53.953 54.000 -0.418 0.000 0.891 159 D CB 1.646 42.324 40.800 -0.202 0.000 1.186 159 D HN 0.205 nan 8.370 nan 0.000 0.432 160 Y N -0.197 120.051 120.300 -0.087 0.000 2.524 160 Y HA 0.277 4.827 4.550 0.000 0.000 0.347 160 Y C 0.179 176.078 175.900 -0.002 0.000 1.005 160 Y CA -1.028 57.019 58.100 -0.089 0.000 1.025 160 Y CB 2.098 40.498 38.460 -0.101 0.000 1.275 160 Y HN 0.233 nan 8.280 nan 0.000 0.460 161 E N 1.357 121.654 120.200 0.162 0.000 2.212 161 E HA 0.623 4.973 4.350 0.000 0.000 0.268 161 E C -0.968 175.698 176.600 0.111 0.000 0.902 161 E CA -0.745 55.703 56.400 0.080 0.000 0.779 161 E CB 1.376 31.035 29.700 -0.068 0.000 1.172 161 E HN 0.662 nan 8.360 nan 0.000 0.409 162 S N 3.051 118.817 115.700 0.110 0.000 2.693 162 S HA 0.346 4.816 4.470 0.000 0.000 0.276 162 S C 0.046 174.675 174.600 0.048 0.000 1.192 162 S CA -0.986 57.282 58.200 0.112 0.000 0.994 162 S CB 1.198 64.477 63.200 0.132 0.000 1.012 162 S HN 0.522 nan 8.310 nan 0.000 0.550 163 E N 2.509 122.738 120.200 0.048 0.000 2.373 163 E HA 0.268 4.618 4.350 0.000 0.000 0.267 163 E C -2.036 174.607 176.600 0.071 0.000 1.032 163 E CA -1.664 54.763 56.400 0.044 0.000 0.889 163 E CB 0.256 29.991 29.700 0.058 0.000 0.984 163 E HN 0.515 nan 8.360 nan 0.000 0.425 164 P HA 0.166 nan 4.420 nan 0.000 0.274 164 P C -0.684 176.711 177.300 0.157 0.000 1.237 164 P CA -0.477 62.723 63.100 0.166 0.000 0.793 164 P CB 0.805 32.582 31.700 0.127 0.000 0.977 165 L N 2.206 123.549 121.223 0.201 0.000 2.476 165 L HA 0.477 4.817 4.340 0.000 0.000 0.269 165 L C -0.881 176.107 176.870 0.197 0.000 0.965 165 L CA -0.665 54.274 54.840 0.164 0.000 0.845 165 L CB 1.361 43.493 42.059 0.122 0.000 1.259 165 L HN 0.184 nan 8.230 nan 0.000 0.403 166 N N 4.854 123.648 118.700 0.157 0.000 2.530 166 N HA 0.566 5.306 4.740 0.000 0.000 0.277 166 N C -1.045 174.552 175.510 0.145 0.000 1.168 166 N CA 0.051 53.197 53.050 0.158 0.000 0.979 166 N CB 1.470 40.027 38.487 0.117 0.000 1.141 166 N HN 0.613 nan 8.380 nan 0.000 0.459 167 I N 1.047 121.717 120.570 0.166 0.000 2.571 167 I HA 0.167 4.337 4.170 0.000 0.000 0.289 167 I C -0.633 175.553 176.117 0.115 0.000 1.115 167 I CA -0.432 60.940 61.300 0.120 0.000 1.045 167 I CB 2.210 40.261 38.000 0.085 0.000 1.238 167 I HN 0.215 nan 8.210 nan 0.000 0.424 168 T N 5.243 119.845 114.554 0.080 0.000 2.829 168 T HA 0.509 4.859 4.350 0.000 0.000 0.280 168 T C -0.532 174.201 174.700 0.055 0.000 0.999 168 T CA -0.521 61.621 62.100 0.069 0.000 0.983 168 T CB 2.405 71.309 68.868 0.059 0.000 0.968 168 T HN 0.160 nan 8.240 nan 0.000 0.446 169 V N 5.121 125.066 119.914 0.052 0.000 2.349 169 V HA 0.421 4.541 4.120 0.000 0.000 0.284 169 V C 0.342 176.456 176.094 0.035 0.000 1.014 169 V CA -0.836 61.488 62.300 0.040 0.000 0.826 169 V CB 0.472 32.318 31.823 0.038 0.000 1.009 169 V HN 0.794 nan 8.190 nan 0.000 0.431 170 I N 3.206 123.795 120.570 0.031 0.000 3.110 170 I HA 0.691 4.861 4.170 0.000 0.000 0.314 170 I C 0.044 176.175 176.117 0.023 0.000 1.020 170 I CA -0.607 60.710 61.300 0.028 0.000 1.169 170 I CB 1.257 39.274 38.000 0.027 0.000 1.437 170 I HN 0.624 nan 8.210 nan 0.000 0.595 171 K N 0.000 120.412 120.400 0.021 0.000 2.780 171 K HA 0.000 4.320 4.320 0.000 0.000 0.191 171 K CA 0.000 56.298 56.287 0.018 0.000 0.838 171 K CB 0.000 32.510 32.500 0.016 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543