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 1rpq_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNXXXX 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 0.000 176.591 176.600 -0.015 0.000 0.988 4 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 5 P HA 0.151 nan 4.420 nan 0.000 0.280 5 P C -1.107 176.177 177.300 -0.026 0.000 1.278 5 P CA 0.144 63.219 63.100 -0.042 0.000 0.787 5 P CB 0.569 32.235 31.700 -0.057 0.000 1.163 6 K N -0.794 119.589 120.400 -0.029 0.000 2.584 6 K HA 0.313 4.633 4.320 -0.000 0.000 0.260 6 K C -1.411 175.198 176.600 0.016 0.000 0.949 6 K CA -0.586 55.699 56.287 -0.003 0.000 0.888 6 K CB 1.485 33.985 32.500 -0.000 0.000 1.330 6 K HN 0.122 nan 8.250 nan 0.000 0.432 7 V N 2.926 122.872 119.914 0.053 0.000 2.686 7 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 7 V C 0.097 176.228 176.094 0.063 0.000 1.055 7 V CA -0.203 62.164 62.300 0.112 0.000 1.050 7 V CB 1.198 33.145 31.823 0.208 0.000 0.984 7 V HN 0.852 nan 8.190 nan 0.000 0.482 8 S N 4.966 120.697 115.700 0.051 0.000 2.570 8 S HA 0.823 5.293 4.470 -0.000 0.000 0.286 8 S C -1.090 173.485 174.600 -0.042 0.000 1.099 8 S CA -0.931 57.265 58.200 -0.007 0.000 0.913 8 S CB 1.652 64.839 63.200 -0.022 0.000 1.085 8 S HN 0.464 nan 8.310 nan 0.000 0.480 9 L N 1.789 122.961 121.223 -0.086 0.000 2.331 9 L HA 0.675 5.015 4.340 -0.000 0.000 0.275 9 L C -0.477 176.293 176.870 -0.167 0.000 1.022 9 L CA -0.846 53.916 54.840 -0.130 0.000 0.812 9 L CB 1.520 43.500 42.059 -0.131 0.000 1.257 9 L HN 0.866 nan 8.230 nan 0.000 0.435 10 N N 1.673 120.272 118.700 -0.169 0.000 2.571 10 N HA 0.402 5.142 4.740 -0.000 0.000 0.286 10 N C -2.808 172.605 175.510 -0.161 0.000 1.138 10 N CA -1.030 51.911 53.050 -0.182 0.000 0.859 10 N CB 2.030 40.431 38.487 -0.143 0.000 1.414 10 N HN 0.180 nan 8.380 nan 0.000 0.529 11 P HA 0.180 nan 4.420 nan 0.000 0.270 11 P C -2.052 174.989 177.300 -0.431 0.000 1.223 11 P CA -1.003 61.900 63.100 -0.328 0.000 0.785 11 P CB 0.454 32.006 31.700 -0.247 0.000 0.923 12 P HA -0.077 nan 4.420 nan 0.000 0.231 12 P C -0.628 176.434 177.300 -0.397 0.000 1.158 12 P CA 0.617 63.379 63.100 -0.564 0.000 0.763 12 P CB -0.184 31.097 31.700 -0.699 0.000 0.805 13 W N 0.491 121.755 121.300 -0.061 0.000 2.529 13 W HA 0.102 4.762 4.660 -0.000 0.000 0.319 13 W C 0.987 177.490 176.519 -0.027 0.000 1.362 13 W CA -0.904 56.412 57.345 -0.048 0.000 1.348 13 W CB -0.707 28.701 29.460 -0.085 0.000 1.403 13 W HN -0.068 nan 8.180 nan 0.000 0.519 14 N N 2.259 121.098 118.700 0.232 0.000 2.188 14 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 14 N C 0.184 175.819 175.510 0.208 0.000 1.018 14 N CA 1.067 54.223 53.050 0.176 0.000 0.858 14 N CB -0.065 38.540 38.487 0.197 0.000 0.989 14 N HN 0.301 nan 8.380 nan 0.000 0.426 15 R N 1.023 121.656 120.500 0.223 0.000 2.265 15 R HA 0.537 4.877 4.340 -0.000 0.000 0.319 15 R C -0.140 176.219 176.300 0.098 0.000 1.006 15 R CA -0.381 55.856 56.100 0.228 0.000 0.880 15 R CB 1.177 31.509 30.300 0.054 0.000 1.077 15 R HN 0.219 nan 8.270 nan 0.000 0.454 16 I N -1.702 118.959 120.570 0.152 0.000 3.195 16 I HA 0.520 4.690 4.170 -0.000 0.000 0.313 16 I C -1.142 175.027 176.117 0.087 0.000 1.237 16 I CA -1.330 59.994 61.300 0.040 0.000 0.963 16 I CB 1.891 39.944 38.000 0.090 0.000 1.278 16 I HN 0.348 nan 8.210 nan 0.000 0.460 17 F N 1.489 121.533 119.950 0.157 0.000 2.370 17 F HA 0.367 4.894 4.527 -0.000 0.000 0.324 17 F C 0.827 176.632 175.800 0.007 0.000 1.116 17 F CA -0.578 57.503 58.000 0.135 0.000 1.123 17 F CB 1.054 40.082 39.000 0.047 0.000 1.238 17 F HN 0.456 nan 8.300 nan 0.000 0.536 18 K N 1.267 121.824 120.400 0.261 0.000 2.402 18 K HA 0.289 4.609 4.320 -0.000 0.000 0.285 18 K C 0.688 177.238 176.600 -0.083 0.000 1.054 18 K CA 0.976 57.229 56.287 -0.057 0.000 1.001 18 K CB -0.145 32.249 32.500 -0.177 0.000 0.946 18 K HN 0.896 nan 8.250 nan 0.000 0.473 19 G N 3.053 111.788 108.800 -0.109 0.000 2.231 19 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.206 19 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.206 19 G C -0.141 174.687 174.900 -0.121 0.000 0.996 19 G CA -0.216 44.800 45.100 -0.141 0.000 0.645 19 G HN 0.643 nan 8.290 nan 0.000 0.498 20 E N 0.403 120.563 120.200 -0.067 0.000 2.385 20 E HA 0.498 4.848 4.350 -0.000 0.000 0.254 20 E C -0.386 176.185 176.600 -0.048 0.000 1.228 20 E CA -0.584 55.792 56.400 -0.040 0.000 0.956 20 E CB 0.414 30.138 29.700 0.040 0.000 1.116 20 E HN 0.254 nan 8.360 nan 0.000 0.507 21 N N 0.041 118.714 118.700 -0.046 0.000 2.272 21 N HA 0.496 5.236 4.740 -0.000 0.000 0.305 21 N C -1.403 174.066 175.510 -0.068 0.000 1.103 21 N CA -0.514 52.496 53.050 -0.066 0.000 0.791 21 N CB 2.334 40.779 38.487 -0.071 0.000 1.356 21 N HN 0.192 nan 8.380 nan 0.000 0.486 22 V N 0.229 120.081 119.914 -0.103 0.000 3.087 22 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 22 V C -1.329 174.658 176.094 -0.178 0.000 1.187 22 V CA -0.330 61.894 62.300 -0.127 0.000 0.999 22 V CB 2.431 34.177 31.823 -0.128 0.000 1.049 22 V HN 0.735 nan 8.190 nan 0.000 0.431 23 T N 6.748 121.193 114.554 -0.181 0.000 2.890 23 T HA 0.544 4.894 4.350 -0.000 0.000 0.295 23 T C -0.702 173.871 174.700 -0.212 0.000 0.993 23 T CA -0.305 61.674 62.100 -0.201 0.000 0.979 23 T CB 0.858 69.640 68.868 -0.143 0.000 0.967 23 T HN 0.591 nan 8.240 nan 0.000 0.441 24 L N 3.073 124.110 121.223 -0.309 0.000 2.292 24 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 24 L C 0.289 177.122 176.870 -0.062 0.000 1.065 24 L CA -0.686 54.005 54.840 -0.249 0.000 0.806 24 L CB 0.574 42.354 42.059 -0.466 0.000 1.175 24 L HN 0.509 nan 8.230 nan 0.000 0.431 25 T N 1.459 116.073 114.554 0.100 0.000 2.807 25 T HA 0.216 4.566 4.350 -0.000 0.000 0.279 25 T C -0.488 174.368 174.700 0.261 0.000 0.993 25 T CA -0.372 61.844 62.100 0.192 0.000 0.970 25 T CB 1.670 70.574 68.868 0.060 0.000 0.950 25 T HN 0.655 nan 8.240 nan 0.000 0.441 26 c N 4.441 123.196 118.600 0.258 0.000 2.347 26 c HA 0.395 4.965 4.570 -0.000 0.000 0.353 26 c C 0.980 175.050 174.090 -0.034 0.000 1.273 26 c CA -0.827 55.514 56.329 0.020 0.000 1.861 26 c CB -1.027 41.342 42.510 -0.235 0.000 2.420 26 c HN 0.977 nan 8.230 nan 0.000 0.542 27 N N 3.507 122.174 118.700 -0.056 0.000 2.276 27 N HA 0.075 4.815 4.740 -0.000 0.000 0.279 27 N C 0.518 175.944 175.510 -0.139 0.000 1.379 27 N CA 0.760 53.764 53.050 -0.077 0.000 0.886 27 N CB 0.417 38.860 38.487 -0.072 0.000 1.199 27 N HN 0.865 nan 8.380 nan 0.000 0.493 28 G N 4.459 113.193 108.800 -0.110 0.000 2.605 28 G HA2 0.019 3.979 3.960 -0.000 0.000 0.301 28 G HA3 0.019 3.979 3.960 -0.000 0.000 0.301 28 G C 0.266 175.079 174.900 -0.144 0.000 0.881 28 G CA -0.716 44.301 45.100 -0.138 0.000 1.553 28 G HN 0.858 nan 8.290 nan 0.000 0.483 35 S N 2.594 118.308 115.700 0.023 0.000 3.829 35 S HA 0.722 5.192 4.470 -0.000 0.000 0.201 35 S C 0.432 174.982 174.600 -0.084 0.000 1.005 35 S CA 0.505 58.661 58.200 -0.072 0.000 0.935 35 S CB 1.439 64.524 63.200 -0.191 0.000 1.181 35 S HN 1.972 nan 8.310 nan 0.000 0.622 36 S N -0.321 115.296 115.700 -0.139 0.000 2.611 36 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 36 S C -1.664 172.874 174.600 -0.103 0.000 1.131 36 S CA -0.650 57.490 58.200 -0.099 0.000 0.826 36 S CB 1.306 64.439 63.200 -0.111 0.000 1.095 36 S HN 0.507 nan 8.310 nan 0.000 0.461 37 T N 1.672 116.176 114.554 -0.083 0.000 3.011 37 T HA 0.503 4.853 4.350 -0.000 0.000 0.303 37 T C -1.223 173.300 174.700 -0.296 0.000 0.997 37 T CA -0.818 61.179 62.100 -0.171 0.000 1.007 37 T CB 1.353 70.121 68.868 -0.167 0.000 1.017 37 T HN 0.653 nan 8.240 nan 0.000 0.443 38 K N 2.207 122.380 120.400 -0.378 0.000 2.183 38 K HA 0.424 4.744 4.320 -0.000 0.000 0.274 38 K C -1.096 175.101 176.600 -0.671 0.000 1.009 38 K CA -0.574 55.443 56.287 -0.450 0.000 0.888 38 K CB 1.572 33.847 32.500 -0.374 0.000 1.078 38 K HN 0.534 nan 8.250 nan 0.000 0.459 39 W N 3.204 124.240 121.300 -0.441 0.000 2.475 39 W HA 0.355 5.015 4.660 -0.000 0.000 0.317 39 W C -0.760 175.474 176.519 -0.476 0.000 1.046 39 W CA -0.653 56.512 57.345 -0.301 0.000 1.215 39 W CB 0.903 30.312 29.460 -0.086 0.000 1.335 39 W HN 0.419 nan 8.180 nan 0.000 0.471 40 F N 3.233 123.372 119.950 0.315 0.000 2.375 40 F HA 0.177 4.704 4.527 -0.000 0.000 0.361 40 F C 0.181 176.033 175.800 0.087 0.000 1.117 40 F CA -0.933 57.161 58.000 0.157 0.000 1.037 40 F CB 0.846 39.895 39.000 0.081 0.000 1.192 40 F HN 0.235 nan 8.300 nan 0.000 0.452 41 H N 4.783 123.847 119.070 -0.010 0.000 2.623 41 H HA 0.330 4.886 4.556 -0.000 0.000 0.299 41 H C 0.089 175.307 175.328 -0.182 0.000 1.052 41 H CA -1.322 54.504 56.048 -0.370 0.000 1.231 41 H CB 0.191 29.680 29.762 -0.455 0.000 1.389 41 H HN 0.598 nan 8.280 nan 0.000 0.469 42 N N 3.798 122.467 118.700 -0.052 0.000 2.776 42 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 42 N C 1.115 176.604 175.510 -0.034 0.000 1.111 42 N CA 1.573 54.570 53.050 -0.088 0.000 0.711 42 N CB -1.366 36.955 38.487 -0.277 0.000 1.065 42 N HN 1.056 nan 8.380 nan 0.000 0.556 43 G N -2.439 106.382 108.800 0.034 0.000 2.336 43 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.233 43 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.233 43 G C 0.196 175.169 174.900 0.121 0.000 1.053 43 G CA 0.477 45.597 45.100 0.034 0.000 0.625 43 G HN 0.586 nan 8.290 nan 0.000 0.511 44 S N 0.780 116.542 115.700 0.103 0.000 2.580 44 S HA 0.563 5.033 4.470 -0.000 0.000 0.274 44 S C 0.112 174.857 174.600 0.242 0.000 1.329 44 S CA -0.305 57.974 58.200 0.132 0.000 1.036 44 S CB 1.834 65.048 63.200 0.024 0.000 0.919 44 S HN 0.908 nan 8.310 nan 0.000 0.515 45 L N 3.087 124.441 121.223 0.218 0.000 2.319 45 L HA 0.370 4.710 4.340 -0.000 0.000 0.280 45 L C 0.403 177.279 176.870 0.011 0.000 1.099 45 L CA 0.432 55.304 54.840 0.054 0.000 0.828 45 L CB 0.952 43.034 42.059 0.040 0.000 1.150 45 L HN 0.607 nan 8.230 nan 0.000 0.442 46 S N 2.838 118.533 115.700 -0.008 0.000 2.610 46 S HA 0.225 4.695 4.470 -0.000 0.000 0.273 46 S C 0.791 175.412 174.600 0.035 0.000 1.274 46 S CA -0.436 57.794 58.200 0.051 0.000 1.023 46 S CB 0.648 63.914 63.200 0.110 0.000 0.962 46 S HN 0.802 nan 8.310 nan 0.000 0.523 47 E N 0.977 121.200 120.200 0.038 0.000 2.505 47 E HA -0.004 4.346 4.350 -0.000 0.000 0.197 47 E C -0.246 176.382 176.600 0.047 0.000 1.111 47 E CA 0.120 56.539 56.400 0.031 0.000 0.887 47 E CB 0.140 29.854 29.700 0.023 0.000 0.913 47 E HN 0.452 nan 8.360 nan 0.000 0.517 48 E N 0.475 120.728 120.200 0.088 0.000 2.249 48 E HA 0.057 4.407 4.350 -0.000 0.000 0.280 48 E C 0.644 177.377 176.600 0.221 0.000 1.016 48 E CA -0.031 56.454 56.400 0.143 0.000 0.830 48 E CB 0.996 30.761 29.700 0.108 0.000 1.081 48 E HN 0.035 nan 8.360 nan 0.000 0.395 49 T N 0.196 114.850 114.554 0.166 0.000 2.959 49 T HA 0.256 4.606 4.350 -0.000 0.000 0.254 49 T C 0.525 175.304 174.700 0.131 0.000 1.003 49 T CA -0.399 61.767 62.100 0.110 0.000 0.950 49 T CB -0.017 68.879 68.868 0.046 0.000 1.090 49 T HN 0.233 nan 8.240 nan 0.000 0.503 50 N N 2.673 121.484 118.700 0.185 0.000 2.399 50 N HA 0.134 4.874 4.740 -0.000 0.000 0.250 50 N C 1.361 177.050 175.510 0.299 0.000 1.272 50 N CA 0.644 53.801 53.050 0.178 0.000 0.928 50 N CB 1.243 39.808 38.487 0.131 0.000 1.158 50 N HN 0.449 nan 8.380 nan 0.000 0.463 51 S N -1.161 114.662 115.700 0.205 0.000 2.555 51 S HA 0.029 4.499 4.470 -0.000 0.000 0.230 51 S C 0.358 175.197 174.600 0.398 0.000 0.978 51 S CA 0.071 58.399 58.200 0.213 0.000 0.934 51 S CB 0.138 63.390 63.200 0.087 0.000 0.766 51 S HN 0.349 nan 8.310 nan 0.000 0.533 52 S N 1.734 117.629 115.700 0.324 0.000 2.659 52 S HA 0.564 5.034 4.470 -0.000 0.000 0.312 52 S C -1.117 173.467 174.600 -0.026 0.000 1.114 52 S CA -0.736 57.566 58.200 0.171 0.000 1.063 52 S CB 1.490 64.721 63.200 0.052 0.000 0.996 52 S HN 0.414 nan 8.310 nan 0.000 0.478 53 L N 4.607 125.593 121.223 -0.394 0.000 2.260 53 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 53 L C -0.662 175.955 176.870 -0.421 0.000 1.057 53 L CA -0.122 54.332 54.840 -0.645 0.000 0.811 53 L CB 0.344 41.549 42.059 -1.423 0.000 1.184 53 L HN 0.454 nan 8.230 nan 0.000 0.429 54 N N 6.772 125.311 118.700 -0.268 0.000 2.426 54 N HA 0.364 5.104 4.740 -0.000 0.000 0.257 54 N C -0.735 174.663 175.510 -0.186 0.000 1.002 54 N CA -0.135 52.795 53.050 -0.200 0.000 0.942 54 N CB 1.543 39.953 38.487 -0.129 0.000 1.112 54 N HN 0.583 nan 8.380 nan 0.000 0.499 55 I N 2.226 122.679 120.570 -0.196 0.000 2.331 55 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 55 I C -0.078 175.971 176.117 -0.114 0.000 0.998 55 I CA -0.740 60.465 61.300 -0.158 0.000 1.267 55 I CB 1.356 39.240 38.000 -0.193 0.000 1.386 55 I HN -0.038 nan 8.210 nan 0.000 0.476 56 V N 5.958 125.820 119.914 -0.086 0.000 2.735 56 V HA 0.341 4.461 4.120 -0.000 0.000 0.310 56 V C 0.221 176.276 176.094 -0.064 0.000 1.061 56 V CA -0.767 61.489 62.300 -0.073 0.000 0.913 56 V CB 1.809 33.593 31.823 -0.064 0.000 1.005 56 V HN 0.864 nan 8.190 nan 0.000 0.428 57 N N 1.767 120.426 118.700 -0.069 0.000 2.721 57 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 57 N C 0.460 175.928 175.510 -0.071 0.000 1.072 57 N CA 0.956 53.963 53.050 -0.073 0.000 0.710 57 N CB -0.586 37.864 38.487 -0.062 0.000 0.993 57 N HN 1.200 nan 8.380 nan 0.000 0.547 58 A N 0.187 122.965 122.820 -0.070 0.000 2.610 58 A HA -0.060 4.260 4.320 -0.000 0.000 0.250 58 A C 0.718 178.240 177.584 -0.104 0.000 0.978 58 A CA 0.913 52.909 52.037 -0.068 0.000 0.827 58 A CB 0.167 19.134 19.000 -0.056 0.000 0.867 58 A HN 0.366 nan 8.150 nan 0.000 0.495 59 K N 1.558 121.911 120.400 -0.078 0.000 2.238 59 K HA 0.552 4.872 4.320 -0.000 0.000 0.239 59 K C 0.148 176.698 176.600 -0.083 0.000 0.987 59 K CA -0.688 55.536 56.287 -0.105 0.000 0.857 59 K CB 0.935 33.439 32.500 0.008 0.000 1.154 59 K HN 0.485 nan 8.250 nan 0.000 0.439 60 F N 1.426 121.409 119.950 0.055 0.000 2.120 60 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 60 F C 1.861 177.698 175.800 0.061 0.000 1.095 60 F CA 1.246 59.269 58.000 0.039 0.000 1.249 60 F CB -0.082 38.927 39.000 0.015 0.000 0.995 60 F HN 0.618 nan 8.300 nan 0.000 0.480 61 E N 0.275 120.625 120.200 0.250 0.000 2.187 61 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 61 E C 1.564 178.318 176.600 0.258 0.000 1.004 61 E CA 1.526 58.044 56.400 0.197 0.000 0.813 61 E CB -0.586 29.203 29.700 0.148 0.000 0.736 61 E HN 0.360 nan 8.360 nan 0.000 0.468 62 D N 0.204 120.732 120.400 0.214 0.000 2.350 62 D HA -0.005 4.635 4.640 -0.000 0.000 0.216 62 D C 0.227 176.675 176.300 0.246 0.000 0.968 62 D CA 0.365 54.496 54.000 0.217 0.000 0.894 62 D CB -0.062 40.788 40.800 0.084 0.000 0.909 62 D HN 0.022 nan 8.370 nan 0.000 0.520 63 S N -0.333 115.516 115.700 0.250 0.000 2.580 63 S HA 0.470 4.940 4.470 -0.000 0.000 0.266 63 S C 0.904 175.729 174.600 0.374 0.000 1.354 63 S CA 0.246 58.599 58.200 0.255 0.000 1.008 63 S CB 1.355 64.665 63.200 0.183 0.000 0.898 63 S HN 0.476 nan 8.310 nan 0.000 0.555 64 G N 0.430 109.447 108.800 0.362 0.000 2.331 64 G HA2 0.048 4.008 3.960 -0.000 0.000 0.402 64 G HA3 0.048 4.008 3.960 -0.000 0.000 0.402 64 G C -1.278 173.859 174.900 0.395 0.000 1.275 64 G CA -0.826 44.501 45.100 0.378 0.000 1.003 64 G HN 0.728 nan 8.290 nan 0.000 0.500 65 E N -0.462 119.902 120.200 0.272 0.000 2.283 65 E HA 0.603 4.953 4.350 -0.000 0.000 0.278 65 E C -1.232 175.373 176.600 0.009 0.000 1.027 65 E CA -0.545 55.888 56.400 0.055 0.000 0.843 65 E CB 0.704 30.439 29.700 0.058 0.000 1.062 65 E HN 0.408 nan 8.360 nan 0.000 0.401 66 Y N 2.559 122.841 120.300 -0.031 0.000 2.425 66 Y HA 0.435 4.985 4.550 -0.000 0.000 0.344 66 Y C -0.260 175.733 175.900 0.154 0.000 0.969 66 Y CA -0.760 57.405 58.100 0.109 0.000 1.052 66 Y CB 2.174 40.664 38.460 0.051 0.000 1.215 66 Y HN 0.376 nan 8.280 nan 0.000 0.451 67 K N 2.113 122.783 120.400 0.449 0.000 2.508 67 K HA 0.760 5.080 4.320 -0.000 0.000 0.260 67 K C -1.563 175.234 176.600 0.329 0.000 0.949 67 K CA -0.813 55.679 56.287 0.342 0.000 0.834 67 K CB 2.239 34.902 32.500 0.272 0.000 1.365 67 K HN 0.762 nan 8.250 nan 0.000 0.437 68 c N -0.331 118.273 118.600 0.005 0.000 2.634 68 c HA 0.692 5.262 4.570 -0.000 0.000 0.313 68 c C -0.910 173.072 174.090 -0.180 0.000 1.198 68 c CA -0.625 55.428 56.329 -0.460 0.000 1.605 68 c CB 1.372 43.177 42.510 -1.175 0.000 2.196 68 c HN 0.930 nan 8.230 nan 0.000 0.486 69 Q N 1.131 120.814 119.800 -0.194 0.000 2.347 69 Q HA 0.519 4.859 4.340 -0.000 0.000 0.271 69 Q C -1.306 174.669 176.000 -0.041 0.000 1.064 69 Q CA -0.233 55.556 55.803 -0.022 0.000 0.800 69 Q CB 1.896 30.725 28.738 0.152 0.000 1.304 69 Q HN 0.988 nan 8.270 nan 0.000 0.438 70 H N 0.951 119.962 119.070 -0.099 0.000 3.664 70 H HA 0.306 4.862 4.556 -0.000 0.000 0.282 70 H C -0.163 175.136 175.328 -0.049 0.000 1.666 70 H CA -0.038 55.957 56.048 -0.088 0.000 1.548 70 H CB 1.301 31.012 29.762 -0.085 0.000 1.247 70 H HN 0.574 nan 8.280 nan 0.000 0.857 71 Q N -0.054 119.619 119.800 -0.211 0.000 2.247 71 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 71 Q C 0.020 176.029 176.000 0.015 0.000 0.896 71 Q CA 0.111 55.844 55.803 -0.116 0.000 0.950 71 Q CB 0.477 29.110 28.738 -0.174 0.000 1.054 71 Q HN 0.485 nan 8.270 nan 0.000 0.482 72 Q N -0.254 119.588 119.800 0.070 0.000 2.228 72 Q HA 0.069 4.409 4.340 -0.000 0.000 0.211 72 Q C 0.764 176.780 176.000 0.026 0.000 0.890 72 Q CA -0.107 55.728 55.803 0.053 0.000 0.953 72 Q CB 0.405 29.179 28.738 0.060 0.000 1.053 72 Q HN 0.123 nan 8.270 nan 0.000 0.471 73 V N -1.233 118.691 119.914 0.015 0.000 0.639 73 V HA -0.457 3.663 4.120 -0.000 0.000 0.092 73 V C 0.662 176.762 176.094 0.010 0.000 1.425 73 V CA 2.101 64.406 62.300 0.008 0.000 3.259 73 V CB -1.172 30.653 31.823 0.004 0.000 0.513 73 V HN 0.607 nan 8.190 nan 0.000 0.516 74 N N 1.926 120.631 118.700 0.008 0.000 2.395 74 N HA 0.188 4.928 4.740 -0.000 0.000 0.246 74 N C 0.085 175.602 175.510 0.011 0.000 1.246 74 N CA 0.541 53.594 53.050 0.004 0.000 0.879 74 N CB 0.287 38.776 38.487 0.002 0.000 1.098 74 N HN 0.718 nan 8.380 nan 0.000 0.444 75 E N -0.243 119.959 120.200 0.003 0.000 2.312 75 E HA 0.222 4.572 4.350 -0.000 0.000 0.259 75 E C 0.124 176.730 176.600 0.011 0.000 1.122 75 E CA -0.693 55.717 56.400 0.016 0.000 0.922 75 E CB 0.693 30.388 29.700 -0.009 0.000 1.109 75 E HN 0.612 nan 8.360 nan 0.000 0.442 76 S N 0.615 116.325 115.700 0.018 0.000 2.632 76 S HA 0.172 4.642 4.470 -0.000 0.000 0.267 76 S C 0.168 174.782 174.600 0.023 0.000 1.276 76 S CA -0.981 57.227 58.200 0.013 0.000 0.998 76 S CB 0.903 64.107 63.200 0.006 0.000 0.953 76 S HN 0.303 nan 8.310 nan 0.000 0.547 77 E N 1.674 121.888 120.200 0.023 0.000 2.383 77 E HA 0.296 4.646 4.350 -0.000 0.000 0.264 77 E C -2.300 174.309 176.600 0.015 0.000 1.050 77 E CA -1.906 54.510 56.400 0.027 0.000 0.896 77 E CB -0.172 29.550 29.700 0.036 0.000 0.982 77 E HN 0.450 nan 8.360 nan 0.000 0.424 78 P HA 0.042 nan 4.420 nan 0.000 0.269 78 P C -0.802 176.363 177.300 -0.225 0.000 1.209 78 P CA -0.002 63.002 63.100 -0.160 0.000 0.776 78 P CB 0.597 32.157 31.700 -0.233 0.000 0.876 79 V N 4.168 123.916 119.914 -0.277 0.000 2.483 79 V HA 0.293 4.413 4.120 -0.000 0.000 0.297 79 V C -0.854 175.105 176.094 -0.224 0.000 1.027 79 V CA -0.526 61.688 62.300 -0.142 0.000 0.855 79 V CB 0.930 32.761 31.823 0.013 0.000 0.995 79 V HN 0.390 nan 8.190 nan 0.000 0.424 80 Y N 5.070 125.469 120.300 0.164 0.000 2.326 80 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 80 Y C -0.088 175.909 175.900 0.161 0.000 1.023 80 Y CA -0.624 57.584 58.100 0.181 0.000 1.143 80 Y CB 1.632 40.181 38.460 0.148 0.000 1.183 80 Y HN 0.544 nan 8.280 nan 0.000 0.485 81 L N 3.768 125.174 121.223 0.304 0.000 2.341 81 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 81 L C -0.885 176.117 176.870 0.220 0.000 1.005 81 L CA -0.579 54.380 54.840 0.198 0.000 0.818 81 L CB 1.699 43.794 42.059 0.061 0.000 1.259 81 L HN 0.699 nan 8.230 nan 0.000 0.418 82 E N 3.514 123.843 120.200 0.216 0.000 2.210 82 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 82 E C -1.700 174.986 176.600 0.143 0.000 0.883 82 E CA -0.808 55.679 56.400 0.145 0.000 0.761 82 E CB 2.006 31.787 29.700 0.136 0.000 1.156 82 E HN 0.523 nan 8.360 nan 0.000 0.412 83 V N 5.567 125.488 119.914 0.011 0.000 2.370 83 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 83 V C -0.550 175.548 176.094 0.006 0.000 1.029 83 V CA -0.350 61.987 62.300 0.062 0.000 0.870 83 V CB 0.182 31.991 31.823 -0.024 0.000 0.984 83 V HN 0.533 nan 8.190 nan 0.000 0.451 84 F N 1.962 122.006 119.950 0.156 0.000 2.572 84 F HA 0.693 5.220 4.527 -0.000 0.000 0.342 84 F C 0.731 176.764 175.800 0.388 0.000 1.064 84 F CA -0.982 57.184 58.000 0.276 0.000 1.008 84 F CB 1.909 41.001 39.000 0.153 0.000 1.303 84 F HN 0.338 nan 8.300 nan 0.000 0.492 85 S N 0.982 117.027 115.700 0.576 0.000 2.488 85 S HA 0.267 4.737 4.470 -0.000 0.000 0.151 85 S C -1.595 172.957 174.600 -0.080 0.000 1.401 85 S CA -0.474 57.882 58.200 0.260 0.000 1.221 85 S CB -0.334 63.008 63.200 0.236 0.000 1.407 85 S HN 0.692 nan 8.310 nan 0.000 0.406 86 D N 0.581 120.968 120.400 -0.022 0.000 2.732 86 D HA 0.384 5.024 4.640 -0.000 0.000 0.292 86 D C 0.212 176.283 176.300 -0.382 0.000 1.135 86 D CA -0.611 53.282 54.000 -0.179 0.000 1.071 86 D CB 1.052 41.938 40.800 0.143 0.000 1.457 86 D HN 0.454 nan 8.370 nan 0.000 0.547 87 W N 0.010 121.150 121.300 -0.267 0.000 2.409 87 W HA 0.196 4.856 4.660 -0.000 0.000 0.299 87 W C 0.640 177.163 176.519 0.007 0.000 1.203 87 W CA 0.308 57.464 57.345 -0.315 0.000 1.298 87 W CB 0.284 29.274 29.460 -0.783 0.000 1.127 87 W HN -0.014 nan 8.180 nan 0.000 0.528 88 L N 0.555 121.993 121.223 0.358 0.000 2.381 88 L HA 0.531 4.871 4.340 -0.000 0.000 0.268 88 L C -1.241 175.761 176.870 0.219 0.000 0.997 88 L CA -1.321 53.711 54.840 0.320 0.000 0.818 88 L CB 2.047 44.243 42.059 0.228 0.000 1.310 88 L HN -0.334 nan 8.230 nan 0.000 0.416 89 L N 3.465 124.710 121.223 0.036 0.000 2.441 89 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 89 L C -1.247 175.470 176.870 -0.255 0.000 0.973 89 L CA -0.409 54.256 54.840 -0.293 0.000 0.842 89 L CB 1.788 43.330 42.059 -0.861 0.000 1.239 89 L HN 0.478 nan 8.230 nan 0.000 0.406 90 L N 4.744 125.848 121.223 -0.198 0.000 2.369 90 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 90 L C -0.304 176.447 176.870 -0.199 0.000 1.108 90 L CA 0.759 55.530 54.840 -0.116 0.000 0.852 90 L CB 0.416 42.487 42.059 0.020 0.000 1.169 90 L HN 0.722 nan 8.230 nan 0.000 0.452 91 Q N 4.081 123.715 119.800 -0.276 0.000 2.274 91 Q HA 0.793 5.133 4.340 -0.000 0.000 0.260 91 Q C -0.905 175.017 176.000 -0.131 0.000 0.974 91 Q CA -0.791 54.802 55.803 -0.350 0.000 0.876 91 Q CB 1.948 30.109 28.738 -0.962 0.000 1.297 91 Q HN 0.823 nan 8.270 nan 0.000 0.446 92 A N 0.750 123.682 122.820 0.187 0.000 2.386 92 A HA 0.407 4.727 4.320 -0.000 0.000 0.311 92 A C 0.665 178.562 177.584 0.522 0.000 1.068 92 A CA -0.588 51.639 52.037 0.317 0.000 0.743 92 A CB 1.246 20.333 19.000 0.145 0.000 1.258 92 A HN 0.850 nan 8.150 nan 0.000 0.429 93 S N 0.832 116.822 115.700 0.483 0.000 2.419 93 S HA 0.300 4.770 4.470 -0.000 0.000 0.233 93 S C 0.763 175.438 174.600 0.124 0.000 1.016 93 S CA 1.078 59.406 58.200 0.213 0.000 0.974 93 S CB -0.281 63.097 63.200 0.298 0.000 0.786 93 S HN 2.335 nan 8.310 nan 0.000 0.492 94 A N -0.185 122.719 122.820 0.139 0.000 2.583 94 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 94 A C -0.249 177.392 177.584 0.095 0.000 1.055 94 A CA -0.658 51.439 52.037 0.101 0.000 0.714 94 A CB 0.505 19.546 19.000 0.068 0.000 1.277 94 A HN 0.011 nan 8.150 nan 0.000 0.406 95 E N -0.025 120.237 120.200 0.105 0.000 2.216 95 E HA 0.208 4.558 4.350 -0.000 0.000 0.192 95 E C 0.069 176.722 176.600 0.088 0.000 0.973 95 E CA 1.089 57.550 56.400 0.101 0.000 0.851 95 E CB 0.556 30.328 29.700 0.120 0.000 0.804 95 E HN 0.421 nan 8.360 nan 0.000 0.477 96 V N 1.989 121.953 119.914 0.083 0.000 2.304 96 V HA 0.287 4.407 4.120 -0.000 0.000 0.278 96 V C -0.473 175.655 176.094 0.056 0.000 1.018 96 V CA -0.794 61.549 62.300 0.071 0.000 0.814 96 V CB 1.257 33.126 31.823 0.075 0.000 1.021 96 V HN -0.143 nan 8.190 nan 0.000 0.440 97 V N 4.973 124.914 119.914 0.045 0.000 2.612 97 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 97 V C 0.137 176.245 176.094 0.025 0.000 1.046 97 V CA -0.645 61.672 62.300 0.027 0.000 0.946 97 V CB 1.894 33.721 31.823 0.006 0.000 1.003 97 V HN 0.866 nan 8.190 nan 0.000 0.459 98 M N 2.363 121.974 119.600 0.017 0.000 2.314 98 M HA 0.380 4.860 4.480 -0.000 0.000 0.342 98 M C 0.315 176.620 176.300 0.007 0.000 1.171 98 M CA -0.313 54.996 55.300 0.016 0.000 1.098 98 M CB 1.039 33.648 32.600 0.015 0.000 1.559 98 M HN 0.876 nan 8.290 nan 0.000 0.459 99 E N 2.177 122.382 120.200 0.009 0.000 2.415 99 E HA 0.216 4.566 4.350 -0.000 0.000 0.263 99 E C 0.682 177.282 176.600 -0.001 0.000 0.995 99 E CA 1.250 57.653 56.400 0.005 0.000 0.915 99 E CB 0.256 29.961 29.700 0.009 0.000 0.951 99 E HN 0.897 nan 8.360 nan 0.000 0.449 100 G N 3.311 112.106 108.800 -0.008 0.000 2.254 100 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.225 100 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.225 100 G C 0.042 174.931 174.900 -0.019 0.000 1.003 100 G CA 0.314 45.408 45.100 -0.010 0.000 0.622 100 G HN 0.667 nan 8.290 nan 0.000 0.507 101 Q N 1.386 121.171 119.800 -0.025 0.000 2.193 101 Q HA 0.716 5.056 4.340 -0.000 0.000 0.246 101 Q C -2.679 173.269 176.000 -0.086 0.000 0.959 101 Q CA -2.074 53.708 55.803 -0.035 0.000 0.904 101 Q CB 2.187 30.915 28.738 -0.017 0.000 1.238 101 Q HN 0.297 nan 8.270 nan 0.000 0.469 102 P HA 0.132 nan 4.420 nan 0.000 0.274 102 P C -1.259 175.782 177.300 -0.432 0.000 1.231 102 P CA -0.384 62.518 63.100 -0.330 0.000 0.790 102 P CB 0.827 32.312 31.700 -0.359 0.000 0.951 103 L N 3.380 124.242 121.223 -0.602 0.000 2.381 103 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 103 L C -1.552 174.960 176.870 -0.597 0.000 0.988 103 L CA -0.677 53.907 54.840 -0.427 0.000 0.824 103 L CB 0.803 42.725 42.059 -0.229 0.000 1.263 103 L HN 0.152 nan 8.230 nan 0.000 0.410 104 F N 5.649 125.622 119.950 0.038 0.000 2.467 104 F HA 0.644 5.171 4.527 -0.000 0.000 0.336 104 F C -0.390 175.497 175.800 0.146 0.000 1.123 104 F CA -0.615 57.441 58.000 0.093 0.000 0.964 104 F CB 1.618 40.707 39.000 0.147 0.000 1.136 104 F HN 0.205 nan 8.300 nan 0.000 0.447 105 L N 3.722 125.064 121.223 0.199 0.000 2.362 105 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 105 L C -0.535 176.385 176.870 0.084 0.000 1.002 105 L CA -0.914 53.980 54.840 0.091 0.000 0.818 105 L CB 2.534 44.579 42.059 -0.023 0.000 1.298 105 L HN 0.607 nan 8.230 nan 0.000 0.420 106 R N 1.837 122.314 120.500 -0.038 0.000 2.514 106 R HA 0.332 4.671 4.340 -0.000 0.000 0.296 106 R C -1.240 175.036 176.300 -0.039 0.000 1.012 106 R CA -0.500 55.544 56.100 -0.094 0.000 0.897 106 R CB 1.788 31.750 30.300 -0.562 0.000 1.184 106 R HN 0.748 nan 8.270 nan 0.000 0.440 107 c N 5.821 124.476 118.600 0.092 0.000 2.400 107 c HA 0.279 4.849 4.570 -0.000 0.000 0.457 107 c C -0.043 174.051 174.090 0.007 0.000 1.020 107 c CA -0.413 55.886 56.329 -0.049 0.000 1.258 107 c CB -1.815 40.529 42.510 -0.277 0.000 1.532 107 c HN 0.776 nan 8.230 nan 0.000 0.537 108 H N 1.989 120.970 119.070 -0.148 0.000 2.929 108 H HA 0.421 4.977 4.556 -0.000 0.000 0.317 108 H C 0.653 176.087 175.328 0.178 0.000 1.031 108 H CA 1.296 57.296 56.048 -0.079 0.000 1.466 108 H CB 0.779 30.388 29.762 -0.255 0.000 1.482 108 H HN 0.730 nan 8.280 nan 0.000 0.561 109 G N 4.657 113.438 108.800 -0.031 0.000 2.389 109 G HA2 0.136 4.096 3.960 -0.000 0.000 0.317 109 G HA3 0.136 4.096 3.960 -0.000 0.000 0.317 109 G C -0.680 174.108 174.900 -0.186 0.000 1.137 109 G CA -0.955 44.159 45.100 0.022 0.000 0.870 109 G HN 0.764 nan 8.290 nan 0.000 0.496 110 W N 2.650 123.684 121.300 -0.444 0.000 2.343 110 W HA 0.043 4.703 4.660 -0.000 0.000 0.337 110 W C 0.600 176.635 176.519 -0.807 0.000 1.320 110 W CA 0.081 56.837 57.345 -0.981 0.000 1.290 110 W CB 0.188 29.152 29.460 -0.826 0.000 1.206 110 W HN 0.782 nan 8.180 nan 0.000 0.565 111 R N 4.224 123.812 120.500 -1.521 0.000 3.610 111 R HA -0.354 3.986 4.340 -0.000 0.000 0.274 111 R C 0.732 176.565 176.300 -0.777 0.000 1.123 111 R CA 0.913 56.202 56.100 -1.351 0.000 0.747 111 R CB -1.997 27.124 30.300 -1.965 0.000 1.149 111 R HN 0.734 nan 8.270 nan 0.000 0.471 112 N N -1.826 116.646 118.700 -0.380 0.000 2.765 112 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 112 N C -0.236 175.288 175.510 0.023 0.000 1.063 112 N CA 1.681 54.692 53.050 -0.065 0.000 0.862 112 N CB -0.423 38.048 38.487 -0.027 0.000 1.145 112 N HN 0.350 nan 8.380 nan 0.000 0.581 113 W N 2.069 123.307 121.300 -0.103 0.000 2.293 113 W HA 0.049 4.709 4.660 0.000 0.000 0.342 113 W C 0.860 177.225 176.519 -0.257 0.000 1.274 113 W CA -0.068 57.174 57.345 -0.171 0.000 1.290 113 W CB -0.042 29.351 29.460 -0.111 0.000 1.176 113 W HN 0.024 nan 8.180 nan 0.000 0.570 114 D N 1.283 121.577 120.400 -0.178 0.000 2.493 114 D HA 0.093 4.733 4.640 -0.000 0.000 0.240 114 D C -0.146 175.852 176.300 -0.503 0.000 1.142 114 D CA 0.468 54.220 54.000 -0.414 0.000 0.872 114 D CB 0.833 41.276 40.800 -0.595 0.000 1.173 114 D HN -0.144 nan 8.370 nan 0.000 0.467 115 V N 3.621 123.234 119.914 -0.501 0.000 2.448 115 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 115 V C -0.455 175.316 176.094 -0.539 0.000 1.025 115 V CA -0.723 61.356 62.300 -0.369 0.000 0.859 115 V CB 0.716 32.452 31.823 -0.146 0.000 0.988 115 V HN 0.393 nan 8.190 nan 0.000 0.431 116 Y N 2.338 122.537 120.300 -0.168 0.000 2.621 116 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 116 Y C 0.725 176.521 175.900 -0.174 0.000 1.074 116 Y CA -1.395 56.536 58.100 -0.281 0.000 1.149 116 Y CB 1.275 39.496 38.460 -0.398 0.000 1.302 116 Y HN 0.492 nan 8.280 nan 0.000 0.501 117 K N -0.564 119.832 120.400 -0.006 0.000 3.148 117 K HA -0.134 4.186 4.320 -0.000 0.000 0.267 117 K C -1.183 175.319 176.600 -0.165 0.000 0.996 117 K CA 0.171 56.407 56.287 -0.085 0.000 0.737 117 K CB -2.380 30.230 32.500 0.185 0.000 1.308 117 K HN 0.368 nan 8.250 nan 0.000 0.470 118 V N 1.761 121.551 119.914 -0.207 0.000 2.508 118 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 118 V C 1.085 177.117 176.094 -0.104 0.000 1.041 118 V CA -0.104 62.131 62.300 -0.109 0.000 1.016 118 V CB 0.874 32.687 31.823 -0.017 0.000 0.984 118 V HN 0.219 nan 8.190 nan 0.000 0.478 119 I N 5.037 125.553 120.570 -0.091 0.000 2.498 119 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 119 I C -1.148 174.814 176.117 -0.259 0.000 1.032 119 I CA -0.652 60.572 61.300 -0.127 0.000 1.073 119 I CB 1.963 39.839 38.000 -0.207 0.000 1.251 119 I HN 0.462 nan 8.210 nan 0.000 0.426 120 Y N 5.264 125.456 120.300 -0.180 0.000 2.328 120 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 120 Y C -0.573 175.161 175.900 -0.277 0.000 1.008 120 Y CA -0.363 57.693 58.100 -0.073 0.000 1.129 120 Y CB 1.064 39.581 38.460 0.094 0.000 1.185 120 Y HN 0.313 nan 8.280 nan 0.000 0.476 121 Y N 1.485 121.692 120.300 -0.155 0.000 2.487 121 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 121 Y C -0.136 175.644 175.900 -0.200 0.000 1.076 121 Y CA -1.599 56.317 58.100 -0.307 0.000 1.115 121 Y CB 1.791 39.753 38.460 -0.830 0.000 1.235 121 Y HN 0.336 nan 8.280 nan 0.000 0.468 122 K N 1.743 122.109 120.400 -0.055 0.000 2.578 122 K HA 0.239 4.559 4.320 -0.000 0.000 0.250 122 K C -1.324 175.199 176.600 -0.128 0.000 0.955 122 K CA -0.428 55.661 56.287 -0.330 0.000 0.825 122 K CB 0.807 32.947 32.500 -0.600 0.000 1.151 122 K HN 0.779 nan 8.250 nan 0.000 0.432 123 D N 3.301 123.666 120.400 -0.058 0.000 2.837 123 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 123 D C 0.678 177.028 176.300 0.083 0.000 1.152 123 D CA 1.904 55.914 54.000 0.017 0.000 0.736 123 D CB -1.114 39.669 40.800 -0.029 0.000 1.084 123 D HN 1.109 nan 8.370 nan 0.000 0.429 124 G N -0.588 108.324 108.800 0.185 0.000 2.217 124 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 124 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 124 G C 0.048 175.077 174.900 0.215 0.000 0.990 124 G CA 0.400 45.627 45.100 0.212 0.000 0.627 124 G HN 0.477 nan 8.290 nan 0.000 0.522 125 E N 0.703 120.994 120.200 0.152 0.000 2.175 125 E HA 0.597 4.947 4.350 -0.000 0.000 0.278 125 E C 0.410 177.057 176.600 0.078 0.000 0.969 125 E CA -0.127 56.342 56.400 0.115 0.000 0.796 125 E CB 1.534 31.254 29.700 0.033 0.000 1.104 125 E HN 0.584 nan 8.360 nan 0.000 0.395 126 A N 4.344 127.164 122.820 -0.001 0.000 2.438 126 A HA 0.096 4.416 4.320 -0.000 0.000 0.280 126 A C 0.775 178.250 177.584 -0.182 0.000 1.160 126 A CA 0.032 51.886 52.037 -0.306 0.000 0.821 126 A CB -0.091 18.722 19.000 -0.313 0.000 1.101 126 A HN 0.758 nan 8.150 nan 0.000 0.515 127 L N 1.326 122.452 121.223 -0.161 0.000 2.084 127 L HA 0.121 4.461 4.340 -0.000 0.000 0.202 127 L C 1.025 177.813 176.870 -0.138 0.000 1.074 127 L CA 1.159 55.946 54.840 -0.088 0.000 0.757 127 L CB -0.136 41.924 42.059 0.001 0.000 0.918 127 L HN 0.648 nan 8.230 nan 0.000 0.444 128 K N -1.796 118.514 120.400 -0.151 0.000 2.512 128 K HA 0.399 4.719 4.320 -0.000 0.000 0.263 128 K C -1.808 174.688 176.600 -0.174 0.000 0.966 128 K CA -0.632 55.474 56.287 -0.301 0.000 0.851 128 K CB 2.783 34.913 32.500 -0.617 0.000 1.395 128 K HN -0.192 nan 8.250 nan 0.000 0.440 129 Y N 0.869 120.906 120.300 -0.439 0.000 2.457 129 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 129 Y C -1.860 173.924 175.900 -0.194 0.000 0.994 129 Y CA -0.541 57.447 58.100 -0.185 0.000 1.031 129 Y CB 1.394 39.780 38.460 -0.124 0.000 1.246 129 Y HN 0.509 nan 8.280 nan 0.000 0.449 130 W N 6.291 127.403 121.300 -0.314 0.000 3.022 130 W HA 0.151 4.811 4.660 -0.000 0.000 0.335 130 W C -0.423 175.918 176.519 -0.296 0.000 1.133 130 W CA -1.157 56.117 57.345 -0.118 0.000 1.219 130 W CB 1.557 31.030 29.460 0.021 0.000 1.409 130 W HN 0.750 nan 8.180 nan 0.000 0.507 131 Y N 1.680 122.053 120.300 0.121 0.000 2.153 131 Y HA -0.032 4.518 4.550 -0.000 0.000 0.289 131 Y C 1.101 177.115 175.900 0.190 0.000 1.127 131 Y CA 1.924 60.081 58.100 0.096 0.000 1.131 131 Y CB 0.192 38.763 38.460 0.184 0.000 0.995 131 Y HN 0.122 nan 8.280 nan 0.000 0.505 132 E N 1.772 122.066 120.200 0.157 0.000 2.283 132 E HA 0.019 4.369 4.350 -0.000 0.000 0.278 132 E C -0.447 176.161 176.600 0.013 0.000 1.027 132 E CA -0.513 55.917 56.400 0.050 0.000 0.843 132 E CB 0.438 30.199 29.700 0.102 0.000 1.062 132 E HN 0.254 nan 8.360 nan 0.000 0.401 133 N N 2.892 121.536 118.700 -0.094 0.000 2.357 133 N HA -0.124 4.616 4.740 -0.000 0.000 0.257 133 N C -0.892 174.551 175.510 -0.111 0.000 1.250 133 N CA 0.829 53.833 53.050 -0.077 0.000 0.862 133 N CB 0.202 38.610 38.487 -0.131 0.000 1.066 133 N HN 0.413 nan 8.380 nan 0.000 0.468 134 H N 2.637 121.537 119.070 -0.283 0.000 2.894 134 H HA 0.300 4.856 4.556 -0.000 0.000 0.367 134 H C -0.749 174.274 175.328 -0.509 0.000 1.144 134 H CA -0.621 55.056 56.048 -0.618 0.000 1.180 134 H CB 0.979 29.867 29.762 -1.455 0.000 1.758 134 H HN 0.545 nan 8.280 nan 0.000 0.541 135 N N 2.318 120.839 118.700 -0.299 0.000 2.444 135 N HA 0.186 4.926 4.740 -0.000 0.000 0.255 135 N C -0.068 175.368 175.510 -0.124 0.000 1.255 135 N CA -0.155 52.840 53.050 -0.092 0.000 0.933 135 N CB 1.131 39.588 38.487 -0.051 0.000 1.143 135 N HN 0.459 nan 8.380 nan 0.000 0.453 136 I N 0.108 120.574 120.570 -0.174 0.000 2.377 136 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 136 I C -0.708 175.423 176.117 0.022 0.000 0.987 136 I CA -0.354 60.884 61.300 -0.103 0.000 1.185 136 I CB 0.874 38.568 38.000 -0.511 0.000 1.341 136 I HN 0.339 nan 8.210 nan 0.000 0.455 137 S N 8.010 123.771 115.700 0.102 0.000 2.659 137 S HA 0.550 5.020 4.470 -0.000 0.000 0.312 137 S C -0.598 173.972 174.600 -0.050 0.000 1.114 137 S CA -0.681 57.564 58.200 0.074 0.000 1.063 137 S CB 0.758 64.122 63.200 0.273 0.000 0.996 137 S HN 0.542 nan 8.310 nan 0.000 0.478 138 I N 5.654 126.108 120.570 -0.193 0.000 2.276 138 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 138 I C 1.902 177.888 176.117 -0.219 0.000 1.109 138 I CA -0.407 60.798 61.300 -0.158 0.000 1.229 138 I CB 0.886 38.802 38.000 -0.139 0.000 1.452 138 I HN 0.841 nan 8.210 nan 0.000 0.497 139 T N 1.849 116.327 114.554 -0.126 0.000 2.665 139 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 139 T C 1.019 175.666 174.700 -0.089 0.000 1.035 139 T CA 1.215 63.256 62.100 -0.098 0.000 1.151 139 T CB -0.135 68.720 68.868 -0.020 0.000 0.862 139 T HN 0.436 nan 8.240 nan 0.000 0.438 140 N N 1.620 120.283 118.700 -0.062 0.000 2.626 140 N HA 0.548 5.288 4.740 -0.000 0.000 0.249 140 N C -0.879 174.606 175.510 -0.041 0.000 1.021 140 N CA -0.326 52.698 53.050 -0.044 0.000 0.886 140 N CB 1.143 39.618 38.487 -0.020 0.000 1.149 140 N HN 0.603 nan 8.380 nan 0.000 0.517 141 A N 2.454 125.242 122.820 -0.053 0.000 2.520 141 A HA 0.396 4.716 4.320 -0.000 0.000 0.245 141 A C 0.199 177.778 177.584 -0.008 0.000 1.072 141 A CA 0.384 52.400 52.037 -0.035 0.000 0.761 141 A CB -0.072 18.902 19.000 -0.043 0.000 1.004 141 A HN 0.574 nan 8.150 nan 0.000 0.499 142 T N 1.873 116.433 114.554 0.009 0.000 2.908 142 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 142 T C 1.287 176.005 174.700 0.030 0.000 1.034 142 T CA -0.042 62.069 62.100 0.017 0.000 1.010 142 T CB 1.701 70.580 68.868 0.018 0.000 1.068 142 T HN 0.727 nan 8.240 nan 0.000 0.481 143 V N 1.676 121.607 119.914 0.028 0.000 2.568 143 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 143 V C 2.021 178.140 176.094 0.041 0.000 1.072 143 V CA 2.027 64.348 62.300 0.034 0.000 1.084 143 V CB -0.579 31.260 31.823 0.027 0.000 0.676 143 V HN 0.895 nan 8.190 nan 0.000 0.469 144 E N -0.616 119.606 120.200 0.036 0.000 2.153 144 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 144 E C 1.628 178.261 176.600 0.055 0.000 0.988 144 E CA 1.258 57.679 56.400 0.035 0.000 0.811 144 E CB -0.189 29.527 29.700 0.026 0.000 0.746 144 E HN 0.629 nan 8.360 nan 0.000 0.466 145 D N 0.868 121.314 120.400 0.077 0.000 2.392 145 D HA -0.002 4.638 4.640 -0.000 0.000 0.228 145 D C 0.230 176.658 176.300 0.213 0.000 1.003 145 D CA 0.410 54.497 54.000 0.144 0.000 0.917 145 D CB 0.079 40.952 40.800 0.121 0.000 0.890 145 D HN -0.032 nan 8.370 nan 0.000 0.532 146 S N -0.483 115.300 115.700 0.139 0.000 2.600 146 S HA 0.560 5.030 4.470 -0.000 0.000 0.265 146 S C 0.779 175.450 174.600 0.118 0.000 1.325 146 S CA 0.013 58.305 58.200 0.153 0.000 1.002 146 S CB 1.707 64.964 63.200 0.094 0.000 0.921 146 S HN 0.426 nan 8.310 nan 0.000 0.554 147 G N 0.298 109.176 108.800 0.130 0.000 2.361 147 G HA2 0.264 4.224 3.960 -0.000 0.000 0.331 147 G HA3 0.264 4.224 3.960 -0.000 0.000 0.331 147 G C -0.619 174.331 174.900 0.085 0.000 1.324 147 G CA -0.398 44.718 45.100 0.026 0.000 0.984 147 G HN 0.936 nan 8.290 nan 0.000 0.586 148 T N -0.783 113.790 114.554 0.031 0.000 2.733 148 T HA 0.699 5.049 4.350 -0.000 0.000 0.294 148 T C -0.575 174.211 174.700 0.144 0.000 0.956 148 T CA -0.336 61.850 62.100 0.144 0.000 0.987 148 T CB 0.438 69.381 68.868 0.126 0.000 0.920 148 T HN 0.578 nan 8.240 nan 0.000 0.470 149 Y N 3.362 123.787 120.300 0.207 0.000 2.453 149 Y HA 0.663 5.213 4.550 -0.000 0.000 0.326 149 Y C -0.006 176.100 175.900 0.343 0.000 1.186 149 Y CA -0.704 57.540 58.100 0.240 0.000 1.200 149 Y CB 1.479 40.054 38.460 0.192 0.000 1.247 149 Y HN 0.880 nan 8.280 nan 0.000 0.482 150 Y N -1.285 119.229 120.300 0.356 0.000 2.741 150 Y HA 0.631 5.181 4.550 -0.000 0.000 0.339 150 Y C -1.356 174.721 175.900 0.295 0.000 1.226 150 Y CA -2.153 56.085 58.100 0.230 0.000 1.072 150 Y CB 0.529 39.054 38.460 0.109 0.000 1.331 150 Y HN 0.837 nan 8.280 nan 0.000 0.453 151 c N 0.221 118.961 118.600 0.234 0.000 3.080 151 c HA 1.026 5.596 4.570 -0.000 0.000 0.307 151 c C -0.477 173.744 174.090 0.217 0.000 1.311 151 c CA -0.040 56.335 56.329 0.076 0.000 1.533 151 c CB 1.420 43.743 42.510 -0.310 0.000 1.970 151 c HN 1.354 nan 8.230 nan 0.000 0.467 152 T N -0.836 113.844 114.554 0.211 0.000 2.896 152 T HA 0.953 5.303 4.350 -0.000 0.000 0.297 152 T C -0.212 174.558 174.700 0.118 0.000 1.108 152 T CA 0.217 62.453 62.100 0.226 0.000 1.004 152 T CB 1.563 70.626 68.868 0.325 0.000 1.159 152 T HN 2.397 nan 8.240 nan 0.000 0.499 153 G N 0.463 109.335 108.800 0.120 0.000 2.550 153 G HA2 0.573 4.533 3.960 -0.000 0.000 0.293 153 G HA3 0.573 4.533 3.960 -0.000 0.000 0.293 153 G C -2.029 172.920 174.900 0.081 0.000 1.402 153 G CA -1.056 44.087 45.100 0.072 0.000 0.784 153 G HN 0.763 nan 8.290 nan 0.000 0.482 154 K N -0.049 120.384 120.400 0.056 0.000 2.274 154 K HA 0.659 4.979 4.320 -0.000 0.000 0.262 154 K C -1.132 175.486 176.600 0.031 0.000 0.961 154 K CA -0.592 55.721 56.287 0.042 0.000 0.833 154 K CB 2.244 34.797 32.500 0.087 0.000 1.102 154 K HN 0.235 nan 8.250 nan 0.000 0.436 155 V N 3.375 123.318 119.914 0.049 0.000 2.577 155 V HA 0.232 4.352 4.120 -0.000 0.000 0.303 155 V C -0.923 175.158 176.094 -0.022 0.000 1.042 155 V CA -0.901 61.379 62.300 -0.035 0.000 0.872 155 V CB 1.109 33.002 31.823 0.115 0.000 0.998 155 V HN 0.978 nan 8.190 nan 0.000 0.423 156 W N 5.825 127.098 121.300 -0.045 0.000 6.111 156 W HA -0.240 4.420 4.660 -0.000 0.000 0.409 156 W C 1.275 177.747 176.519 -0.079 0.000 1.586 156 W CA 0.715 57.999 57.345 -0.101 0.000 1.027 156 W CB -1.145 28.210 29.460 -0.174 0.000 2.784 156 W HN 0.868 nan 8.180 nan 0.000 1.485 157 Q N -3.371 116.490 119.800 0.102 0.000 2.264 157 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 157 Q C 0.457 176.437 176.000 -0.034 0.000 0.702 157 Q CA 2.029 57.862 55.803 0.049 0.000 1.411 157 Q CB -1.636 27.137 28.738 0.057 0.000 1.717 157 Q HN 0.657 nan 8.270 nan 0.000 0.683 158 L N 0.652 121.810 121.223 -0.108 0.000 2.387 158 L HA 0.400 4.739 4.340 -0.000 0.000 0.266 158 L C 0.268 176.839 176.870 -0.498 0.000 1.059 158 L CA -0.535 54.096 54.840 -0.347 0.000 0.801 158 L CB 0.821 42.564 42.059 -0.527 0.000 1.223 158 L HN -0.135 nan 8.230 nan 0.000 0.456 159 D N -0.551 119.482 120.400 -0.612 0.000 2.163 159 D HA 0.552 5.192 4.640 -0.000 0.000 0.248 159 D C -1.499 174.335 176.300 -0.778 0.000 1.035 159 D CA 0.160 53.890 54.000 -0.450 0.000 0.872 159 D CB 1.252 41.933 40.800 -0.199 0.000 1.183 159 D HN 0.186 nan 8.370 nan 0.000 0.445 160 Y N -0.037 120.250 120.300 -0.021 0.000 2.571 160 Y HA 0.329 4.879 4.550 -0.000 0.000 0.341 160 Y C -0.383 175.569 175.900 0.088 0.000 1.076 160 Y CA -1.067 57.046 58.100 0.022 0.000 1.029 160 Y CB 1.950 40.425 38.460 0.024 0.000 1.308 160 Y HN 0.229 nan 8.280 nan 0.000 0.461 161 E N 1.072 121.440 120.200 0.279 0.000 2.277 161 E HA 0.618 4.968 4.350 -0.000 0.000 0.266 161 E C -1.149 175.577 176.600 0.211 0.000 0.901 161 E CA -0.772 55.759 56.400 0.218 0.000 0.782 161 E CB 1.646 31.424 29.700 0.131 0.000 1.228 161 E HN 0.606 nan 8.360 nan 0.000 0.424 162 S N 2.658 118.484 115.700 0.209 0.000 2.651 162 S HA 0.353 4.823 4.470 -0.000 0.000 0.291 162 S C -0.034 174.629 174.600 0.105 0.000 1.141 162 S CA -0.960 57.332 58.200 0.154 0.000 1.027 162 S CB 1.407 64.685 63.200 0.130 0.000 1.043 162 S HN 0.472 nan 8.310 nan 0.000 0.530 163 E N 2.525 122.765 120.200 0.066 0.000 2.413 163 E HA 0.237 4.587 4.350 -0.000 0.000 0.263 163 E C -2.011 174.628 176.600 0.064 0.000 1.015 163 E CA -1.453 54.979 56.400 0.052 0.000 0.916 163 E CB 0.137 29.896 29.700 0.099 0.000 0.947 163 E HN 0.549 nan 8.360 nan 0.000 0.440 164 P HA 0.178 nan 4.420 nan 0.000 0.274 164 P C -0.657 176.726 177.300 0.139 0.000 1.237 164 P CA -0.451 62.717 63.100 0.113 0.000 0.793 164 P CB 0.780 32.493 31.700 0.022 0.000 0.977 165 L N 2.137 123.478 121.223 0.196 0.000 2.438 165 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 165 L C -0.956 176.044 176.870 0.216 0.000 0.972 165 L CA -0.608 54.339 54.840 0.178 0.000 0.831 165 L CB 1.405 43.554 42.059 0.150 0.000 1.273 165 L HN 0.121 nan 8.230 nan 0.000 0.405 166 N N 5.620 124.423 118.700 0.171 0.000 2.458 166 N HA 0.489 5.229 4.740 -0.000 0.000 0.270 166 N C -0.950 174.666 175.510 0.177 0.000 1.102 166 N CA 0.203 53.355 53.050 0.170 0.000 0.967 166 N CB 1.101 39.659 38.487 0.118 0.000 1.078 166 N HN 0.554 nan 8.380 nan 0.000 0.471 167 I N 1.483 122.189 120.570 0.227 0.000 2.436 167 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 167 I C -0.331 175.888 176.117 0.171 0.000 1.010 167 I CA -0.475 60.938 61.300 0.188 0.000 1.098 167 I CB 1.844 39.951 38.000 0.178 0.000 1.266 167 I HN 0.223 nan 8.210 nan 0.000 0.434 168 T N 5.454 120.078 114.554 0.117 0.000 2.824 168 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 168 T C -0.408 174.337 174.700 0.075 0.000 0.993 168 T CA -0.494 61.663 62.100 0.095 0.000 0.967 168 T CB 2.085 70.999 68.868 0.077 0.000 0.960 168 T HN 0.153 nan 8.240 nan 0.000 0.441 169 V N 5.526 125.482 119.914 0.069 0.000 2.313 169 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 169 V C 0.458 176.576 176.094 0.041 0.000 1.017 169 V CA -0.823 61.506 62.300 0.050 0.000 0.823 169 V CB 0.154 32.005 31.823 0.048 0.000 1.010 169 V HN 0.806 nan 8.190 nan 0.000 0.443 170 I N 1.639 122.230 120.570 0.036 0.000 3.674 170 I HA 0.639 4.809 4.170 -0.000 0.000 0.287 170 I C 0.306 176.437 176.117 0.024 0.000 1.270 170 I CA -0.949 60.369 61.300 0.031 0.000 0.949 170 I CB 0.907 38.926 38.000 0.032 0.000 1.474 170 I HN 0.473 nan 8.210 nan 0.000 0.636 171 K N 0.000 120.413 120.400 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 56.297 56.287 0.017 0.000 0.838 171 K CB 0.000 32.509 32.500 0.016 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543