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 2zqb_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELKLIHIFTD GSCLGNPGPG GYGIVMKYKG HTKEMSGGFS LTTNNRMELL DATA SEQUENCE APIVALEALK EPCKIILTSD SQYVRQGIMT WIHGWKKNGW MTSNGTPVKN DATA SEQUENCE VDLWKRLDKA AQLHQIDWRW VKGHAGHAEN ERCHQLARAA AEANPTQIDT DATA SEQUENCE GY 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.609 176.600 0.014 0.000 1.382 3 E CA 0.000 56.408 56.400 0.013 0.000 0.976 3 E CB 0.000 29.710 29.700 0.016 0.000 0.812 4 L N 2.826 124.058 121.223 0.016 0.000 2.287 4 L HA 0.439 4.778 4.340 -0.002 0.000 0.287 4 L C 0.014 176.895 176.870 0.018 0.000 1.022 4 L CA -0.392 54.454 54.840 0.011 0.000 0.814 4 L CB 1.442 43.505 42.059 0.007 0.000 1.217 4 L HN 0.449 nan 8.230 nan 0.000 0.420 5 K N 2.677 123.075 120.400 -0.003 0.000 2.448 5 K HA 0.223 4.542 4.320 -0.002 0.000 0.278 5 K C -0.628 175.979 176.600 0.011 0.000 1.009 5 K CA -0.182 56.108 56.287 0.006 0.000 0.995 5 K CB 0.524 32.909 32.500 -0.192 0.000 0.917 5 K HN 0.314 nan 8.250 nan 0.000 0.481 6 L N 5.825 127.116 121.223 0.113 0.000 2.262 6 L HA 0.422 4.760 4.340 -0.002 0.000 0.288 6 L C -1.170 175.727 176.870 0.045 0.000 1.035 6 L CA 0.058 54.911 54.840 0.023 0.000 0.820 6 L CB 0.438 42.508 42.059 0.018 0.000 1.204 6 L HN 0.498 nan 8.230 nan 0.000 0.424 7 I N 4.619 125.119 120.570 -0.117 0.000 2.465 7 I HA 0.353 4.522 4.170 -0.002 0.000 0.291 7 I C -0.564 175.388 176.117 -0.276 0.000 1.014 7 I CA -0.685 60.566 61.300 -0.081 0.000 1.093 7 I CB 1.471 39.408 38.000 -0.104 0.000 1.267 7 I HN 0.497 nan 8.210 nan 0.000 0.431 8 H N 7.030 126.058 119.070 -0.070 0.000 2.556 8 H HA 0.528 5.083 4.556 -0.001 0.000 0.310 8 H C -0.570 174.580 175.328 -0.297 0.000 1.057 8 H CA -0.287 55.621 56.048 -0.232 0.000 1.264 8 H CB 1.578 31.280 29.762 -0.101 0.000 1.404 8 H HN 0.348 nan 8.280 nan 0.000 0.462 9 I N 3.499 123.821 120.570 -0.413 0.000 2.562 9 I HA 0.347 4.516 4.170 -0.002 0.000 0.301 9 I C -0.801 175.025 176.117 -0.485 0.000 1.003 9 I CA -0.672 60.457 61.300 -0.285 0.000 1.127 9 I CB 1.544 39.392 38.000 -0.252 0.000 1.304 9 I HN 0.312 nan 8.210 nan 0.000 0.446 10 F N 1.876 121.820 119.950 -0.010 0.000 2.604 10 F HA 0.492 5.018 4.527 -0.001 0.000 0.316 10 F C -0.192 175.637 175.800 0.048 0.000 1.136 10 F CA -0.586 57.424 58.000 0.017 0.000 0.989 10 F CB 2.396 41.420 39.000 0.040 0.000 1.258 10 F HN 0.378 nan 8.300 nan 0.000 0.451 11 T N -0.878 113.815 114.554 0.233 0.000 2.916 11 T HA 0.772 5.121 4.350 -0.002 0.000 0.305 11 T C -1.692 173.141 174.700 0.222 0.000 1.119 11 T CA -0.605 61.616 62.100 0.200 0.000 1.008 11 T CB 2.821 71.787 68.868 0.164 0.000 1.129 11 T HN 0.471 nan 8.240 nan 0.000 0.480 12 D N -0.908 119.625 120.400 0.222 0.000 2.643 12 D HA 0.772 5.411 4.640 -0.002 0.000 0.283 12 D C -0.766 175.668 176.300 0.223 0.000 1.242 12 D CA 0.001 54.140 54.000 0.231 0.000 0.863 12 D CB 2.118 43.063 40.800 0.242 0.000 1.382 12 D HN 1.104 nan 8.370 nan 0.000 0.444 13 G N -0.355 108.571 108.800 0.210 0.000 2.720 13 G HA2 0.602 4.561 3.960 -0.002 0.000 0.295 13 G HA3 0.602 4.561 3.960 -0.002 0.000 0.295 13 G C -1.451 173.537 174.900 0.146 0.000 1.437 13 G CA -0.383 44.825 45.100 0.180 0.000 0.886 13 G HN 0.358 nan 8.290 nan 0.000 0.509 14 S N -1.523 114.231 115.700 0.091 0.000 2.567 14 S HA 0.670 5.139 4.470 -0.002 0.000 0.270 14 S C -1.669 172.948 174.600 0.029 0.000 1.152 14 S CA -0.489 57.745 58.200 0.055 0.000 0.835 14 S CB 1.787 64.965 63.200 -0.036 0.000 1.115 14 S HN 1.326 nan 8.310 nan 0.000 0.459 15 C N 3.710 123.025 119.300 0.026 0.000 2.833 15 C HA 0.407 4.866 4.460 -0.002 0.000 0.383 15 C C -1.145 173.852 174.990 0.011 0.000 1.058 15 C CA -0.683 58.342 59.018 0.010 0.000 1.259 15 C CB -0.892 26.851 27.740 0.004 0.000 1.726 15 C HN 0.892 nan 8.230 nan 0.000 0.484 16 L N 6.938 128.161 121.223 0.000 0.000 2.660 16 L HA 0.365 4.703 4.340 -0.002 0.000 0.272 16 L C 1.470 178.346 176.870 0.011 0.000 1.194 16 L CA 1.564 56.407 54.840 0.004 0.000 0.945 16 L CB -0.685 41.370 42.059 -0.006 0.000 1.212 16 L HN 1.123 nan 8.230 nan 0.000 0.490 17 G N 3.533 112.345 108.800 0.020 0.000 2.622 17 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.272 17 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.272 17 G C -0.247 174.669 174.900 0.025 0.000 1.308 17 G CA 0.228 45.342 45.100 0.024 0.000 0.919 17 G HN 0.881 nan 8.290 nan 0.000 0.565 18 N N 0.453 119.170 118.700 0.028 0.000 2.976 18 N HA 0.399 5.138 4.740 -0.002 0.000 0.249 18 N C -1.814 173.721 175.510 0.042 0.000 1.258 18 N CA -0.281 52.788 53.050 0.031 0.000 0.864 18 N CB 1.007 39.514 38.487 0.033 0.000 1.551 18 N HN 0.708 nan 8.380 nan 0.000 0.607 19 P HA 0.716 nan 4.420 nan 0.000 0.274 19 P C 0.138 177.447 177.300 0.015 0.000 1.260 19 P CA -0.129 63.001 63.100 0.051 0.000 0.793 19 P CB 0.799 32.577 31.700 0.129 0.000 1.048 20 G N -1.117 107.666 108.800 -0.028 0.000 2.324 20 G HA2 0.331 4.290 3.960 -0.002 0.000 0.293 20 G HA3 0.331 4.290 3.960 -0.002 0.000 0.293 20 G C -3.451 171.422 174.900 -0.045 0.000 1.297 20 G CA -0.917 44.168 45.100 -0.025 0.000 0.853 20 G HN 0.404 nan 8.290 nan 0.000 0.535 21 P HA 0.479 nan 4.420 nan 0.000 0.271 21 P C 0.315 177.608 177.300 -0.011 0.000 1.216 21 P CA 0.401 63.489 63.100 -0.020 0.000 0.776 21 P CB 1.420 33.108 31.700 -0.020 0.000 0.881 22 G N 0.714 109.525 108.800 0.018 0.000 2.680 22 G HA2 0.758 4.717 3.960 -0.002 0.000 0.290 22 G HA3 0.758 4.717 3.960 -0.002 0.000 0.290 22 G C -1.082 173.863 174.900 0.075 0.000 1.355 22 G CA -0.925 44.197 45.100 0.036 0.000 0.903 22 G HN 0.668 nan 8.290 nan 0.000 0.474 23 G N -1.641 107.192 108.800 0.056 0.000 2.649 23 G HA2 0.740 4.699 3.960 -0.002 0.000 0.290 23 G HA3 0.740 4.699 3.960 -0.002 0.000 0.290 23 G C -1.674 173.279 174.900 0.089 0.000 1.426 23 G CA -0.577 44.543 45.100 0.032 0.000 0.794 23 G HN 1.325 nan 8.290 nan 0.000 0.483 24 Y N -1.831 118.523 120.300 0.090 0.000 2.576 24 Y HA 0.855 5.403 4.550 -0.002 0.000 0.346 24 Y C 0.020 175.956 175.900 0.059 0.000 1.018 24 Y CA -1.238 56.910 58.100 0.080 0.000 1.050 24 Y CB 2.126 40.646 38.460 0.100 0.000 1.280 24 Y HN 0.942 nan 8.280 nan 0.000 0.474 25 G N 2.322 111.292 108.800 0.283 0.000 2.731 25 G HA2 0.668 4.627 3.960 -0.002 0.000 0.298 25 G HA3 0.668 4.627 3.960 -0.002 0.000 0.298 25 G C -1.998 173.043 174.900 0.235 0.000 1.424 25 G CA -0.952 44.252 45.100 0.175 0.000 1.029 25 G HN 0.757 nan 8.290 nan 0.000 0.518 26 I N 1.139 121.832 120.570 0.204 0.000 2.619 26 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 26 I C -0.809 175.402 176.117 0.156 0.000 1.100 26 I CA -1.222 60.190 61.300 0.186 0.000 1.043 26 I CB 2.669 40.778 38.000 0.182 0.000 1.239 26 I HN 0.170 nan 8.210 nan 0.000 0.420 27 V N 6.160 126.190 119.914 0.193 0.000 2.531 27 V HA 0.502 4.620 4.120 -0.002 0.000 0.301 27 V C -0.284 175.970 176.094 0.267 0.000 1.034 27 V CA -0.405 62.020 62.300 0.207 0.000 0.865 27 V CB 1.936 33.859 31.823 0.166 0.000 0.995 27 V HN 0.640 nan 8.190 nan 0.000 0.424 28 M N 5.114 124.829 119.600 0.191 0.000 2.134 28 M HA 0.516 4.995 4.480 -0.002 0.000 0.310 28 M C -0.732 175.688 176.300 0.200 0.000 0.966 28 M CA -0.457 54.938 55.300 0.159 0.000 0.922 28 M CB 1.999 34.646 32.600 0.077 0.000 1.537 28 M HN 0.481 nan 8.290 nan 0.000 0.424 29 K N 2.729 123.286 120.400 0.261 0.000 2.206 29 K HA 0.472 4.791 4.320 -0.002 0.000 0.264 29 K C -1.595 175.200 176.600 0.326 0.000 0.967 29 K CA -0.693 55.758 56.287 0.272 0.000 0.844 29 K CB 2.220 34.882 32.500 0.271 0.000 1.099 29 K HN 0.516 nan 8.250 nan 0.000 0.441 30 Y N 4.200 124.598 120.300 0.163 0.000 2.344 30 Y HA 0.144 4.694 4.550 -0.001 0.000 0.328 30 Y C -0.347 175.656 175.900 0.173 0.000 1.067 30 Y CA -0.587 57.606 58.100 0.154 0.000 1.247 30 Y CB 0.258 38.790 38.460 0.120 0.000 1.113 30 Y HN 0.770 nan 8.280 nan 0.000 0.465 31 K N 1.956 122.152 120.400 -0.339 0.000 1.779 31 K HA -0.298 4.021 4.320 -0.002 0.000 0.128 31 K C 1.173 177.661 176.600 -0.187 0.000 1.288 31 K CA 1.461 57.564 56.287 -0.307 0.000 0.398 31 K CB -1.557 30.664 32.500 -0.465 0.000 0.609 31 K HN 0.783 nan 8.250 nan 0.000 0.874 32 G N 1.193 109.816 108.800 -0.294 0.000 2.776 32 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.209 32 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.209 32 G C -0.117 174.631 174.900 -0.254 0.000 1.145 32 G CA 0.637 45.569 45.100 -0.281 0.000 0.791 32 G HN 0.425 nan 8.290 nan 0.000 0.530 33 H N -0.304 118.766 119.070 -0.000 0.000 2.502 33 H HA 0.519 5.074 4.556 -0.001 0.000 0.327 33 H C -0.430 174.941 175.328 0.073 0.000 1.099 33 H CA -0.073 56.006 56.048 0.052 0.000 1.323 33 H CB 1.556 31.383 29.762 0.109 0.000 1.450 33 H HN -0.051 nan 8.280 nan 0.000 0.502 34 T N 3.722 118.387 114.554 0.185 0.000 2.841 34 T HA 0.394 4.743 4.350 -0.002 0.000 0.285 34 T C -0.581 174.186 174.700 0.112 0.000 0.991 34 T CA -1.155 61.023 62.100 0.131 0.000 0.966 34 T CB 0.970 69.882 68.868 0.073 0.000 0.962 34 T HN 0.618 nan 8.240 nan 0.000 0.438 35 K N 1.694 122.158 120.400 0.106 0.000 2.409 35 K HA 0.842 5.161 4.320 -0.002 0.000 0.252 35 K C -1.102 175.545 176.600 0.078 0.000 1.036 35 K CA -1.247 55.087 56.287 0.078 0.000 0.871 35 K CB 2.306 34.843 32.500 0.062 0.000 1.374 35 K HN 0.397 nan 8.250 nan 0.000 0.459 36 E N 0.645 120.883 120.200 0.064 0.000 2.308 36 E HA 0.421 4.770 4.350 -0.002 0.000 0.275 36 E C -1.419 175.219 176.600 0.063 0.000 0.890 36 E CA -0.705 55.733 56.400 0.063 0.000 0.754 36 E CB 2.458 32.182 29.700 0.040 0.000 1.207 36 E HN 0.414 nan 8.360 nan 0.000 0.426 37 M N 1.554 121.207 119.600 0.088 0.000 2.501 37 M HA 0.481 4.960 4.480 -0.002 0.000 0.293 37 M C -0.969 175.393 176.300 0.104 0.000 1.192 37 M CA -0.451 54.917 55.300 0.115 0.000 0.886 37 M CB 2.472 35.177 32.600 0.176 0.000 1.710 37 M HN 0.668 nan 8.290 nan 0.000 0.457 38 S N 0.348 116.052 115.700 0.008 0.000 2.643 38 S HA 1.015 5.484 4.470 -0.002 0.000 0.270 38 S C -0.895 173.357 174.600 -0.581 0.000 1.166 38 S CA -0.616 57.417 58.200 -0.279 0.000 0.815 38 S CB 2.055 65.112 63.200 -0.238 0.000 1.139 38 S HN 1.089 nan 8.310 nan 0.000 0.472 39 G N -1.250 106.822 108.800 -1.213 0.000 2.673 39 G HA2 0.686 4.645 3.960 -0.002 0.000 0.292 39 G HA3 0.686 4.645 3.960 -0.002 0.000 0.292 39 G C -0.723 173.811 174.900 -0.609 0.000 1.450 39 G CA -0.213 44.397 45.100 -0.817 0.000 0.837 39 G HN 1.207 nan 8.290 nan 0.000 0.505 40 G N -0.970 107.526 108.800 -0.506 0.000 2.495 40 G HA2 0.728 4.687 3.960 -0.002 0.000 0.318 40 G HA3 0.728 4.687 3.960 -0.002 0.000 0.318 40 G C -1.606 172.927 174.900 -0.612 0.000 1.257 40 G CA -0.660 44.221 45.100 -0.367 0.000 0.962 40 G HN 0.423 nan 8.290 nan 0.000 0.483 41 F N 0.426 120.333 119.950 -0.071 0.000 2.569 41 F HA 0.334 4.860 4.527 -0.002 0.000 0.312 41 F C 1.396 177.149 175.800 -0.079 0.000 1.109 41 F CA -0.652 57.312 58.000 -0.060 0.000 0.919 41 F CB 2.707 41.678 39.000 -0.049 0.000 1.211 41 F HN 0.540 nan 8.300 nan 0.000 0.446 42 S N 1.664 117.414 115.700 0.083 0.000 2.387 42 S HA 0.081 4.550 4.470 -0.002 0.000 0.226 42 S C 0.041 174.633 174.600 -0.014 0.000 1.026 42 S CA 0.609 58.816 58.200 0.012 0.000 0.972 42 S CB 0.098 63.302 63.200 0.005 0.000 0.814 42 S HN 0.473 nan 8.310 nan 0.000 0.477 43 L N 0.394 121.585 121.223 -0.052 0.000 2.516 43 L HA 0.715 5.054 4.340 -0.002 0.000 0.267 43 L C -0.565 176.024 176.870 -0.469 0.000 0.957 43 L CA 0.424 55.158 54.840 -0.176 0.000 0.860 43 L CB 1.969 43.959 42.059 -0.114 0.000 1.265 43 L HN 0.302 nan 8.230 nan 0.000 0.403 44 T N 1.400 115.655 114.554 -0.498 0.000 2.661 44 T HA 0.729 5.078 4.350 -0.002 0.000 0.305 44 T C -1.210 173.312 174.700 -0.296 0.000 1.535 44 T CA 0.356 62.062 62.100 -0.656 0.000 1.000 44 T CB 1.167 69.813 68.868 -0.371 0.000 1.811 44 T HN 0.835 nan 8.240 nan 0.000 0.471 45 T N -0.079 114.389 114.554 -0.142 0.000 2.901 45 T HA 0.499 4.848 4.350 -0.002 0.000 0.293 45 T C 0.879 175.556 174.700 -0.039 0.000 1.084 45 T CA -0.604 61.477 62.100 -0.031 0.000 1.008 45 T CB 1.512 70.405 68.868 0.042 0.000 1.170 45 T HN 0.527 nan 8.240 nan 0.000 0.509 46 N N 1.079 119.768 118.700 -0.019 0.000 2.021 46 N HA -0.178 4.561 4.740 -0.002 0.000 0.198 46 N C 1.780 177.270 175.510 -0.034 0.000 1.041 46 N CA 2.247 55.296 53.050 -0.002 0.000 0.862 46 N CB -0.511 37.987 38.487 0.019 0.000 1.048 46 N HN 0.709 nan 8.380 nan 0.000 0.427 47 N N -0.175 118.444 118.700 -0.134 0.000 2.094 47 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 47 N C 1.636 177.031 175.510 -0.191 0.000 1.023 47 N CA 0.890 53.755 53.050 -0.308 0.000 0.857 47 N CB -0.055 38.007 38.487 -0.709 0.000 1.013 47 N HN 0.289 nan 8.380 nan 0.000 0.426 48 R N 0.200 120.619 120.500 -0.135 0.000 2.081 48 R HA -0.022 4.317 4.340 -0.002 0.000 0.235 48 R C 2.139 178.390 176.300 -0.082 0.000 1.131 48 R CA 1.062 57.097 56.100 -0.108 0.000 0.960 48 R CB -0.153 30.086 30.300 -0.101 0.000 0.856 48 R HN 0.252 nan 8.270 nan 0.000 0.436 49 M N 0.615 120.195 119.600 -0.033 0.000 2.175 49 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 49 M C 1.753 178.107 176.300 0.090 0.000 1.063 49 M CA 1.574 56.906 55.300 0.054 0.000 1.119 49 M CB -0.643 32.012 32.600 0.091 0.000 1.377 49 M HN 0.137 nan 8.290 nan 0.000 0.415 50 E N 0.009 120.257 120.200 0.080 0.000 2.204 50 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 50 E C 2.087 178.762 176.600 0.125 0.000 0.989 50 E CA 0.677 57.158 56.400 0.136 0.000 0.824 50 E CB 0.049 29.849 29.700 0.166 0.000 0.756 50 E HN 0.397 nan 8.360 nan 0.000 0.477 51 L N 0.320 121.571 121.223 0.047 0.000 2.202 51 L HA -0.015 4.324 4.340 -0.002 0.000 0.205 51 L C 2.119 178.951 176.870 -0.064 0.000 1.083 51 L CA 0.247 55.072 54.840 -0.026 0.000 0.790 51 L CB 0.120 42.058 42.059 -0.202 0.000 0.942 51 L HN 0.190 nan 8.230 nan 0.000 0.452 52 L N 0.332 121.495 121.223 -0.100 0.000 2.056 52 L HA -0.076 4.263 4.340 -0.002 0.000 0.207 52 L C 2.581 179.283 176.870 -0.281 0.000 1.078 52 L CA 1.896 56.623 54.840 -0.189 0.000 0.749 52 L CB -0.778 41.153 42.059 -0.213 0.000 0.901 52 L HN 0.242 nan 8.230 nan 0.000 0.433 53 A N 1.002 123.703 122.820 -0.198 0.000 1.883 53 A HA -0.273 4.046 4.320 -0.002 0.000 0.222 53 A C 0.018 177.536 177.584 -0.109 0.000 1.339 53 A CA 2.859 54.804 52.037 -0.153 0.000 0.692 53 A CB -2.542 16.517 19.000 0.098 0.000 0.845 53 A HN 0.509 nan 8.150 nan 0.000 0.467 54 P HA -0.077 nan 4.420 nan 0.000 0.221 54 P C 1.505 178.813 177.300 0.013 0.000 1.150 54 P CA 1.185 64.307 63.100 0.037 0.000 0.800 54 P CB -0.220 31.594 31.700 0.191 0.000 0.787 55 I N -0.434 120.132 120.570 -0.007 0.000 2.163 55 I HA -0.215 3.954 4.170 -0.002 0.000 0.243 55 I C 2.534 178.614 176.117 -0.062 0.000 1.085 55 I CA 1.422 62.711 61.300 -0.018 0.000 1.347 55 I CB -0.838 37.130 38.000 -0.052 0.000 1.044 55 I HN -0.194 nan 8.210 nan 0.000 0.408 56 V N 0.655 120.477 119.914 -0.153 0.000 2.427 56 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 56 V C 2.612 178.659 176.094 -0.078 0.000 1.051 56 V CA 1.773 63.983 62.300 -0.151 0.000 1.048 56 V CB -0.879 30.743 31.823 -0.334 0.000 0.666 56 V HN 0.487 nan 8.190 nan 0.000 0.456 57 A N 0.215 122.989 122.820 -0.078 0.000 1.877 57 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 57 A C 2.165 179.696 177.584 -0.088 0.000 1.186 57 A CA 1.807 53.809 52.037 -0.059 0.000 0.620 57 A CB -0.510 18.455 19.000 -0.058 0.000 0.822 57 A HN 0.510 nan 8.150 nan 0.000 0.443 58 L N -0.842 120.329 121.223 -0.087 0.000 2.093 58 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 58 L C 2.432 179.301 176.870 -0.001 0.000 1.085 58 L CA 1.501 56.281 54.840 -0.100 0.000 0.755 58 L CB -0.774 41.268 42.059 -0.028 0.000 0.904 58 L HN 0.429 nan 8.230 nan 0.000 0.435 59 E N 0.664 120.874 120.200 0.017 0.000 2.204 59 E HA -0.156 4.192 4.350 -0.002 0.000 0.194 59 E C 2.210 178.823 176.600 0.021 0.000 0.989 59 E CA 0.933 57.354 56.400 0.036 0.000 0.824 59 E CB -0.120 29.591 29.700 0.020 0.000 0.756 59 E HN 0.496 nan 8.360 nan 0.000 0.477 60 A N 0.858 123.675 122.820 -0.004 0.000 2.168 60 A HA -0.006 4.313 4.320 -0.002 0.000 0.215 60 A C 1.055 178.629 177.584 -0.015 0.000 1.152 60 A CA 0.307 52.340 52.037 -0.006 0.000 0.716 60 A CB -0.255 18.741 19.000 -0.006 0.000 0.794 60 A HN 0.071 nan 8.150 nan 0.000 0.465 61 L N -0.236 120.975 121.223 -0.021 0.000 2.436 61 L HA 0.157 4.496 4.340 -0.002 0.000 0.265 61 L C 1.286 178.177 176.870 0.035 0.000 1.168 61 L CA -0.391 54.434 54.840 -0.026 0.000 0.815 61 L CB 0.866 42.860 42.059 -0.108 0.000 1.109 61 L HN 0.242 nan 8.230 nan 0.000 0.462 62 K N 0.912 121.321 120.400 0.016 0.000 2.350 62 K HA 0.132 4.451 4.320 -0.002 0.000 0.196 62 K C -0.182 176.433 176.600 0.026 0.000 1.084 62 K CA 0.284 56.580 56.287 0.015 0.000 0.967 62 K CB 0.473 32.966 32.500 -0.011 0.000 0.950 62 K HN 0.553 nan 8.250 nan 0.000 0.512 63 E N 1.164 121.383 120.200 0.032 0.000 2.299 63 E HA 0.355 4.704 4.350 -0.002 0.000 0.260 63 E C -2.839 173.834 176.600 0.122 0.000 0.944 63 E CA -2.748 53.674 56.400 0.037 0.000 0.815 63 E CB -0.060 29.641 29.700 0.001 0.000 1.252 63 E HN -0.232 nan 8.360 nan 0.000 0.418 64 P HA 0.117 nan 4.420 nan 0.000 0.267 64 P C -0.790 176.624 177.300 0.191 0.000 1.200 64 P CA -0.113 63.039 63.100 0.087 0.000 0.772 64 P CB 0.448 32.117 31.700 -0.051 0.000 0.855 65 C N 1.726 121.219 119.300 0.321 0.000 3.239 65 C HA 0.413 4.871 4.460 -0.002 0.000 0.317 65 C C -0.301 174.703 174.990 0.023 0.000 1.310 65 C CA -0.613 58.452 59.018 0.078 0.000 1.371 65 C CB 2.239 29.936 27.740 -0.072 0.000 1.714 65 C HN 0.507 nan 8.230 nan 0.000 0.473 66 K N 1.840 122.211 120.400 -0.048 0.000 2.234 66 K HA 0.772 5.091 4.320 -0.002 0.000 0.277 66 K C -1.412 175.083 176.600 -0.176 0.000 1.038 66 K CA -0.118 56.118 56.287 -0.085 0.000 0.888 66 K CB 0.460 32.919 32.500 -0.067 0.000 1.091 66 K HN 0.568 nan 8.250 nan 0.000 0.467 67 I N 5.906 126.339 120.570 -0.228 0.000 2.466 67 I HA 0.340 4.509 4.170 -0.002 0.000 0.289 67 I C -0.544 175.332 176.117 -0.400 0.000 1.026 67 I CA -0.753 60.343 61.300 -0.341 0.000 1.078 67 I CB 1.898 39.669 38.000 -0.382 0.000 1.249 67 I HN 0.463 nan 8.210 nan 0.000 0.429 68 I N 7.034 127.320 120.570 -0.473 0.000 2.339 68 I HA 0.421 4.590 4.170 -0.002 0.000 0.290 68 I C -0.768 175.030 176.117 -0.533 0.000 0.994 68 I CA -0.509 60.523 61.300 -0.447 0.000 1.191 68 I CB 1.681 39.449 38.000 -0.387 0.000 1.343 68 I HN 0.381 nan 8.210 nan 0.000 0.458 69 L N 6.637 127.493 121.223 -0.611 0.000 2.406 69 L HA 0.518 4.857 4.340 -0.002 0.000 0.270 69 L C -0.911 175.611 176.870 -0.579 0.000 0.982 69 L CA -0.029 54.406 54.840 -0.675 0.000 0.843 69 L CB 1.546 43.033 42.059 -0.953 0.000 1.225 69 L HN 0.532 nan 8.230 nan 0.000 0.412 70 T N 2.433 116.711 114.554 -0.461 0.000 2.797 70 T HA 0.531 4.880 4.350 -0.002 0.000 0.279 70 T C -0.700 173.960 174.700 -0.067 0.000 0.991 70 T CA -0.422 61.517 62.100 -0.268 0.000 0.979 70 T CB 1.629 70.431 68.868 -0.110 0.000 0.943 70 T HN 0.529 nan 8.240 nan 0.000 0.444 71 S N 1.378 117.080 115.700 0.003 0.000 2.533 71 S HA 0.375 4.844 4.470 -0.002 0.000 0.271 71 S C -0.512 174.265 174.600 0.295 0.000 1.143 71 S CA -0.793 57.535 58.200 0.212 0.000 0.891 71 S CB 1.345 64.772 63.200 0.378 0.000 1.105 71 S HN 0.787 nan 8.310 nan 0.000 0.468 72 D N 2.079 122.632 120.400 0.256 0.000 2.342 72 D HA 0.139 4.778 4.640 -0.002 0.000 0.221 72 D C 0.366 176.821 176.300 0.258 0.000 1.101 72 D CA -0.084 54.055 54.000 0.233 0.000 0.837 72 D CB 0.153 41.038 40.800 0.143 0.000 0.938 72 D HN 0.224 nan 8.370 nan 0.000 0.508 73 S N 0.402 116.299 115.700 0.329 0.000 2.448 73 S HA 0.038 4.507 4.470 -0.002 0.000 0.279 73 S C 1.288 175.983 174.600 0.158 0.000 1.195 73 S CA -0.502 57.855 58.200 0.262 0.000 1.051 73 S CB 0.734 64.116 63.200 0.302 0.000 0.948 73 S HN 0.110 nan 8.310 nan 0.000 0.493 74 Q N 3.921 123.781 119.800 0.100 0.000 2.124 74 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 74 Q C 1.280 177.273 176.000 -0.012 0.000 0.977 74 Q CA 1.447 57.237 55.803 -0.021 0.000 0.850 74 Q CB -0.430 28.311 28.738 0.004 0.000 0.901 74 Q HN 0.994 nan 8.270 nan 0.000 0.429 75 Y N 1.422 121.739 120.300 0.029 0.000 2.207 75 Y HA -0.232 4.317 4.550 -0.002 0.000 0.287 75 Y C 2.126 178.132 175.900 0.176 0.000 1.156 75 Y CA 1.210 59.398 58.100 0.148 0.000 1.182 75 Y CB 0.042 38.640 38.460 0.231 0.000 0.979 75 Y HN -0.155 nan 8.280 nan 0.000 0.521 76 V N 0.465 120.488 119.914 0.182 0.000 2.446 76 V HA -0.163 3.956 4.120 -0.002 0.000 0.244 76 V C 2.493 178.420 176.094 -0.278 0.000 1.039 76 V CA 1.673 64.055 62.300 0.138 0.000 1.045 76 V CB -0.582 31.411 31.823 0.283 0.000 0.681 76 V HN 0.291 nan 8.190 nan 0.000 0.459 77 R N 0.237 120.278 120.500 -0.765 0.000 2.117 77 R HA -0.272 4.067 4.340 -0.002 0.000 0.243 77 R C 2.265 177.984 176.300 -0.968 0.000 1.143 77 R CA 2.153 57.350 56.100 -1.506 0.000 0.968 77 R CB -0.156 29.176 30.300 -1.614 0.000 0.863 77 R HN 0.433 nan 8.270 nan 0.000 0.444 78 Q N -0.704 118.633 119.800 -0.772 0.000 2.230 78 Q HA 0.001 4.340 4.340 -0.002 0.000 0.202 78 Q C 1.672 176.921 176.000 -1.251 0.000 0.963 78 Q CA 1.719 56.881 55.803 -1.068 0.000 0.866 78 Q CB -0.217 27.799 28.738 -1.203 0.000 0.931 78 Q HN 0.493 nan 8.270 nan 0.000 0.452 79 G N -0.221 108.080 108.800 -0.831 0.000 2.510 79 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.212 79 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.212 79 G C 1.255 175.878 174.900 -0.461 0.000 1.151 79 G CA 0.262 44.916 45.100 -0.745 0.000 0.817 79 G HN 0.294 nan 8.290 nan 0.000 0.534 80 I N 0.931 121.290 120.570 -0.352 0.000 2.181 80 I HA -0.256 3.913 4.170 -0.002 0.000 0.247 80 I C 2.603 178.494 176.117 -0.377 0.000 1.081 80 I CA 1.779 62.829 61.300 -0.416 0.000 1.340 80 I CB -0.601 36.965 38.000 -0.723 0.000 1.036 80 I HN 0.272 nan 8.210 nan 0.000 0.417 81 M N -1.700 117.629 119.600 -0.451 0.000 2.653 81 M HA -0.029 4.450 4.480 -0.002 0.000 0.259 81 M C 1.947 178.031 176.300 -0.360 0.000 1.244 81 M CA 1.172 56.249 55.300 -0.372 0.000 1.163 81 M CB 0.240 32.602 32.600 -0.397 0.000 1.309 81 M HN 0.390 nan 8.290 nan 0.000 0.509 82 T N -1.537 112.739 114.554 -0.464 0.000 3.447 82 T HA 0.022 4.371 4.350 -0.002 0.000 0.218 82 T C 1.291 175.810 174.700 -0.303 0.000 0.972 82 T CA 0.020 61.906 62.100 -0.358 0.000 1.264 82 T CB -0.825 67.810 68.868 -0.388 0.000 1.284 82 T HN 0.488 nan 8.240 nan 0.000 0.361 83 W N 1.509 122.349 121.300 -0.767 0.000 2.320 83 W HA -0.368 4.291 4.660 -0.001 0.000 0.355 83 W C 2.296 178.042 176.519 -1.289 0.000 1.505 83 W CA 1.095 57.619 57.345 -1.368 0.000 1.414 83 W CB -0.960 27.434 29.460 -1.776 0.000 1.041 83 W HN 0.453 nan 8.180 nan 0.000 0.473 84 I N -0.651 119.536 120.570 -0.639 0.000 2.530 84 I HA -0.263 3.906 4.170 -0.002 0.000 0.257 84 I C 2.110 178.092 176.117 -0.225 0.000 1.179 84 I CA 2.233 63.360 61.300 -0.288 0.000 1.440 84 I CB -1.327 36.696 38.000 0.039 0.000 1.087 84 I HN 0.095 nan 8.210 nan 0.000 0.440 85 H N 0.813 119.689 119.070 -0.323 0.000 2.284 85 H HA 0.127 4.682 4.556 -0.002 0.000 0.304 85 H C 2.336 177.488 175.328 -0.294 0.000 1.069 85 H CA 1.976 57.867 56.048 -0.261 0.000 1.327 85 H CB -0.812 28.828 29.762 -0.205 0.000 1.387 85 H HN 0.343 nan 8.280 nan 0.000 0.498 86 G N 0.156 108.747 108.800 -0.348 0.000 2.513 86 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.219 86 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.219 86 G C 1.215 175.915 174.900 -0.333 0.000 1.160 86 G CA 0.988 45.871 45.100 -0.363 0.000 0.767 86 G HN 0.441 nan 8.290 nan 0.000 0.571 87 W N 1.701 122.738 121.300 -0.438 0.000 2.374 87 W HA 0.002 4.661 4.660 -0.002 0.000 0.288 87 W C 2.708 178.678 176.519 -0.915 0.000 1.218 87 W CA 1.340 58.331 57.345 -0.589 0.000 1.245 87 W CB -0.472 28.639 29.460 -0.582 0.000 1.126 87 W HN 0.466 nan 8.180 nan 0.000 0.545 88 K N 0.318 120.242 120.400 -0.794 0.000 2.228 88 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 88 K C 1.659 177.964 176.600 -0.492 0.000 1.051 88 K CA 0.758 56.518 56.287 -0.878 0.000 0.960 88 K CB -0.417 31.678 32.500 -0.674 0.000 0.743 88 K HN -0.153 nan 8.250 nan 0.000 0.458 89 K N 1.383 121.528 120.400 -0.426 0.000 2.074 89 K HA -0.087 4.232 4.320 -0.002 0.000 0.209 89 K C 0.846 177.322 176.600 -0.207 0.000 1.048 89 K CA 1.176 57.286 56.287 -0.295 0.000 0.926 89 K CB -0.316 32.012 32.500 -0.287 0.000 0.713 89 K HN 0.335 nan 8.250 nan 0.000 0.444 90 N N 0.469 119.047 118.700 -0.203 0.000 2.346 90 N HA 0.046 4.785 4.740 -0.002 0.000 0.225 90 N C 0.311 175.746 175.510 -0.126 0.000 1.144 90 N CA 0.458 53.430 53.050 -0.130 0.000 0.837 90 N CB 0.301 38.738 38.487 -0.082 0.000 1.069 90 N HN 0.250 nan 8.380 nan 0.000 0.487 91 G N 0.687 109.385 108.800 -0.170 0.000 2.441 91 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.298 91 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.298 91 G C 0.046 174.970 174.900 0.041 0.000 0.949 91 G CA 0.492 45.541 45.100 -0.084 0.000 1.072 91 G HN 0.626 nan 8.290 nan 0.000 0.512 92 W N -4.057 117.237 121.300 -0.010 0.000 3.456 92 W HA -0.192 4.467 4.660 -0.002 0.000 0.314 92 W C 0.813 177.249 176.519 -0.138 0.000 1.192 92 W CA 0.501 57.807 57.345 -0.064 0.000 0.654 92 W CB -1.869 27.568 29.460 -0.039 0.000 2.251 92 W HN 0.394 nan 8.180 nan 0.000 1.360 93 M N -0.588 119.013 119.600 0.003 0.000 2.716 93 M HA 0.502 4.981 4.480 -0.002 0.000 0.307 93 M C 1.128 177.376 176.300 -0.086 0.000 1.223 93 M CA -0.354 54.919 55.300 -0.045 0.000 0.871 93 M CB 0.640 33.230 32.600 -0.016 0.000 1.739 93 M HN -0.029 nan 8.290 nan 0.000 0.475 94 T N -1.150 113.349 114.554 -0.091 0.000 2.773 94 T HA 0.233 4.582 4.350 -0.002 0.000 0.337 94 T C 1.173 175.850 174.700 -0.038 0.000 1.086 94 T CA 0.339 62.402 62.100 -0.062 0.000 0.998 94 T CB 0.333 69.162 68.868 -0.065 0.000 1.281 94 T HN 0.523 nan 8.240 nan 0.000 0.525 95 S N 1.479 117.160 115.700 -0.030 0.000 2.338 95 S HA -0.022 4.447 4.470 -0.002 0.000 0.218 95 S C 0.875 175.459 174.600 -0.027 0.000 1.032 95 S CA 0.704 58.887 58.200 -0.028 0.000 0.999 95 S CB -0.771 62.414 63.200 -0.026 0.000 0.905 95 S HN 0.869 nan 8.310 nan 0.000 0.439 96 N N 2.185 120.868 118.700 -0.027 0.000 2.412 96 N HA 0.083 4.822 4.740 -0.002 0.000 0.258 96 N C 0.311 175.803 175.510 -0.030 0.000 1.236 96 N CA 0.270 53.304 53.050 -0.026 0.000 0.882 96 N CB 0.100 38.571 38.487 -0.026 0.000 1.066 96 N HN 0.297 nan 8.380 nan 0.000 0.465 97 G N 1.003 109.788 108.800 -0.026 0.000 3.353 97 G HA2 0.063 4.022 3.960 -0.002 0.000 0.247 97 G HA3 0.063 4.022 3.960 -0.002 0.000 0.247 97 G C 0.462 175.344 174.900 -0.030 0.000 1.025 97 G CA -0.391 44.694 45.100 -0.025 0.000 1.863 97 G HN 0.726 nan 8.290 nan 0.000 0.635 98 T N -1.146 113.384 114.554 -0.040 0.000 2.909 98 T HA 0.555 4.904 4.350 -0.002 0.000 0.289 98 T C -2.760 171.901 174.700 -0.065 0.000 1.005 98 T CA -1.991 60.081 62.100 -0.047 0.000 1.084 98 T CB 2.380 71.219 68.868 -0.048 0.000 0.975 98 T HN -0.047 nan 8.240 nan 0.000 0.509 99 P HA 0.291 nan 4.420 nan 0.000 0.278 99 P C -0.289 176.926 177.300 -0.143 0.000 1.238 99 P CA -0.715 62.337 63.100 -0.080 0.000 0.794 99 P CB 0.421 32.085 31.700 -0.060 0.000 0.955 100 V N 3.355 123.139 119.914 -0.216 0.000 2.617 100 V HA -0.084 4.035 4.120 -0.002 0.000 0.304 100 V C 1.179 177.111 176.094 -0.270 0.000 1.040 100 V CA 0.355 62.397 62.300 -0.431 0.000 1.149 100 V CB -0.435 30.961 31.823 -0.713 0.000 0.914 100 V HN 0.520 nan 8.190 nan 0.000 0.487 101 K N 5.141 125.397 120.400 -0.239 0.000 2.412 101 K HA 0.021 4.340 4.320 -0.002 0.000 0.281 101 K C 0.673 177.338 176.600 0.108 0.000 1.027 101 K CA -0.093 56.168 56.287 -0.044 0.000 0.989 101 K CB 0.052 32.571 32.500 0.031 0.000 0.935 101 K HN 0.847 nan 8.250 nan 0.000 0.475 102 N N 1.846 120.607 118.700 0.102 0.000 2.708 102 N HA -0.211 4.528 4.740 -0.002 0.000 0.249 102 N C 0.801 176.414 175.510 0.171 0.000 1.097 102 N CA 0.876 53.995 53.050 0.115 0.000 0.710 102 N CB -1.719 36.855 38.487 0.145 0.000 1.032 102 N HN 0.464 nan 8.380 nan 0.000 0.551 103 V N 0.846 120.818 119.914 0.098 0.000 2.453 103 V HA -0.319 3.799 4.120 -0.002 0.000 0.252 103 V C 2.149 178.202 176.094 -0.068 0.000 1.068 103 V CA 2.812 65.138 62.300 0.043 0.000 1.070 103 V CB -0.088 31.700 31.823 -0.058 0.000 0.664 103 V HN 0.519 nan 8.190 nan 0.000 0.461 104 D N -0.362 119.997 120.400 -0.069 0.000 2.097 104 D HA -0.212 4.427 4.640 -0.002 0.000 0.197 104 D C 2.064 178.305 176.300 -0.097 0.000 0.984 104 D CA 1.916 55.856 54.000 -0.099 0.000 0.826 104 D CB -0.733 40.024 40.800 -0.073 0.000 0.973 104 D HN 0.503 nan 8.370 nan 0.000 0.460 105 L N -1.083 120.076 121.223 -0.106 0.000 2.027 105 L HA -0.034 4.305 4.340 -0.002 0.000 0.206 105 L C 2.832 179.645 176.870 -0.096 0.000 1.074 105 L CA 1.078 55.824 54.840 -0.157 0.000 0.745 105 L CB -0.756 41.146 42.059 -0.260 0.000 0.898 105 L HN 0.056 nan 8.230 nan 0.000 0.433 106 W N 0.852 122.191 121.300 0.065 0.000 2.308 106 W HA -0.258 4.401 4.660 -0.002 0.000 0.301 106 W C 2.640 179.144 176.519 -0.026 0.000 1.220 106 W CA 0.850 58.277 57.345 0.136 0.000 1.240 106 W CB -0.164 29.494 29.460 0.329 0.000 1.142 106 W HN 0.042 nan 8.180 nan 0.000 0.521 107 K N -0.154 120.173 120.400 -0.121 0.000 2.217 107 K HA -0.071 4.248 4.320 -0.002 0.000 0.202 107 K C 2.021 178.577 176.600 -0.072 0.000 1.051 107 K CA 0.889 56.962 56.287 -0.356 0.000 0.952 107 K CB -0.155 31.965 32.500 -0.633 0.000 0.736 107 K HN 0.057 nan 8.250 nan 0.000 0.453 108 R N 0.136 120.621 120.500 -0.027 0.000 2.090 108 R HA -0.063 4.276 4.340 -0.002 0.000 0.228 108 R C 2.149 178.501 176.300 0.086 0.000 1.110 108 R CA 0.799 56.906 56.100 0.011 0.000 0.973 108 R CB -0.093 30.195 30.300 -0.020 0.000 0.869 108 R HN 0.085 nan 8.270 nan 0.000 0.440 109 L N 0.886 122.199 121.223 0.149 0.000 2.095 109 L HA -0.102 4.237 4.340 -0.002 0.000 0.204 109 L C 1.711 178.753 176.870 0.287 0.000 1.080 109 L CA 1.994 56.971 54.840 0.227 0.000 0.759 109 L CB -0.465 41.760 42.059 0.275 0.000 0.914 109 L HN 0.069 nan 8.230 nan 0.000 0.439 110 D N -0.336 120.259 120.400 0.325 0.000 2.123 110 D HA -0.311 4.328 4.640 -0.002 0.000 0.196 110 D C 2.225 178.665 176.300 0.233 0.000 0.992 110 D CA 1.938 56.131 54.000 0.322 0.000 0.833 110 D CB -0.125 40.933 40.800 0.431 0.000 0.954 110 D HN 0.400 nan 8.370 nan 0.000 0.455 111 K N -0.319 120.186 120.400 0.176 0.000 2.057 111 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 111 K C 2.072 178.741 176.600 0.115 0.000 1.050 111 K CA 1.286 57.647 56.287 0.123 0.000 0.935 111 K CB -0.287 32.257 32.500 0.075 0.000 0.715 111 K HN 0.148 nan 8.250 nan 0.000 0.439 112 A N 1.072 123.973 122.820 0.134 0.000 1.898 112 A HA -0.032 4.286 4.320 -0.002 0.000 0.216 112 A C 2.368 180.076 177.584 0.206 0.000 1.181 112 A CA 1.640 53.769 52.037 0.153 0.000 0.620 112 A CB -0.894 18.198 19.000 0.154 0.000 0.819 112 A HN 0.488 nan 8.150 nan 0.000 0.442 113 A N -0.277 122.689 122.820 0.244 0.000 1.917 113 A HA -0.262 4.057 4.320 -0.002 0.000 0.219 113 A C 2.061 179.759 177.584 0.191 0.000 1.182 113 A CA 1.835 54.039 52.037 0.279 0.000 0.633 113 A CB -0.576 18.640 19.000 0.360 0.000 0.819 113 A HN 0.597 nan 8.150 nan 0.000 0.448 114 Q N -0.985 118.897 119.800 0.136 0.000 2.224 114 Q HA -0.096 4.243 4.340 -0.002 0.000 0.203 114 Q C 1.853 177.852 176.000 -0.002 0.000 0.970 114 Q CA 0.847 56.698 55.803 0.079 0.000 0.865 114 Q CB -0.493 28.289 28.738 0.073 0.000 0.922 114 Q HN 0.533 nan 8.270 nan 0.000 0.445 115 L N -0.114 121.062 121.223 -0.079 0.000 2.201 115 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 115 L C 0.482 177.057 176.870 -0.491 0.000 1.105 115 L CA 1.552 56.205 54.840 -0.313 0.000 0.775 115 L CB -0.370 41.421 42.059 -0.447 0.000 0.913 115 L HN 0.206 nan 8.230 nan 0.000 0.440 116 H N -2.644 116.434 119.070 0.013 0.000 2.710 116 H HA 0.416 4.971 4.556 -0.002 0.000 0.361 116 H C -0.375 174.948 175.328 -0.009 0.000 1.175 116 H CA -0.832 55.206 56.048 -0.016 0.000 1.206 116 H CB 0.932 30.665 29.762 -0.049 0.000 1.750 116 H HN -0.082 nan 8.280 nan 0.000 0.553 117 Q N 2.150 122.008 119.800 0.097 0.000 2.303 117 Q HA 0.364 4.703 4.340 -0.002 0.000 0.257 117 Q C -1.252 174.745 176.000 -0.004 0.000 0.941 117 Q CA -0.419 55.411 55.803 0.046 0.000 0.931 117 Q CB 0.533 29.283 28.738 0.019 0.000 1.215 117 Q HN 0.564 nan 8.270 nan 0.000 0.437 118 I N 3.224 123.791 120.570 -0.006 0.000 2.447 118 I HA 0.213 4.382 4.170 -0.002 0.000 0.287 118 I C -0.708 175.334 176.117 -0.124 0.000 1.023 118 I CA -0.850 60.359 61.300 -0.151 0.000 1.083 118 I CB 1.891 39.753 38.000 -0.229 0.000 1.245 118 I HN 0.484 nan 8.210 nan 0.000 0.434 119 D N 6.610 126.868 120.400 -0.237 0.000 2.396 119 D HA 0.236 4.875 4.640 -0.002 0.000 0.225 119 D C -1.115 174.993 176.300 -0.321 0.000 1.121 119 D CA -0.190 53.718 54.000 -0.153 0.000 0.853 119 D CB 0.590 41.300 40.800 -0.150 0.000 1.043 119 D HN 0.165 nan 8.370 nan 0.000 0.500 120 W N 3.930 125.101 121.300 -0.214 0.000 2.316 120 W HA 0.427 5.086 4.660 -0.002 0.000 0.321 120 W C 0.699 176.839 176.519 -0.632 0.000 1.203 120 W CA -0.719 56.323 57.345 -0.504 0.000 1.214 120 W CB 0.815 29.966 29.460 -0.515 0.000 1.169 120 W HN -0.019 nan 8.180 nan 0.000 0.561 121 R N 2.121 122.234 120.500 -0.645 0.000 2.439 121 R HA 0.322 4.661 4.340 -0.002 0.000 0.310 121 R C -1.371 174.529 176.300 -0.666 0.000 0.955 121 R CA -1.172 54.617 56.100 -0.518 0.000 0.853 121 R CB 0.530 30.677 30.300 -0.255 0.000 1.171 121 R HN 0.569 nan 8.270 nan 0.000 0.449 122 W N 1.772 123.124 121.300 0.086 0.000 2.496 122 W HA 0.622 5.281 4.660 -0.002 0.000 0.327 122 W C 0.173 176.700 176.519 0.014 0.000 1.086 122 W CA -0.865 56.516 57.345 0.060 0.000 1.222 122 W CB 1.285 30.771 29.460 0.045 0.000 1.304 122 W HN 0.080 nan 8.180 nan 0.000 0.547 123 V N 3.805 123.829 119.914 0.183 0.000 2.914 123 V HA 0.215 4.333 4.120 -0.002 0.000 0.314 123 V C 1.037 177.173 176.094 0.071 0.000 1.084 123 V CA -1.149 61.158 62.300 0.011 0.000 0.963 123 V CB 2.172 33.800 31.823 -0.326 0.000 1.025 123 V HN 0.747 nan 8.190 nan 0.000 0.432 124 K N 3.002 123.445 120.400 0.072 0.000 2.063 124 K HA 0.137 4.456 4.320 -0.002 0.000 0.208 124 K C 0.621 177.241 176.600 0.034 0.000 1.048 124 K CA 1.473 57.801 56.287 0.069 0.000 0.928 124 K CB -0.013 32.535 32.500 0.079 0.000 0.713 124 K HN 0.905 nan 8.250 nan 0.000 0.442 125 G N 0.092 108.900 108.800 0.014 0.000 2.495 125 G HA2 0.151 4.110 3.960 -0.002 0.000 0.294 125 G HA3 0.151 4.110 3.960 -0.002 0.000 0.294 125 G C -0.231 174.643 174.900 -0.042 0.000 1.397 125 G CA -0.309 44.736 45.100 -0.091 0.000 0.790 125 G HN 0.325 nan 8.290 nan 0.000 0.486 126 H N -0.813 118.287 119.070 0.051 0.000 2.555 126 H HA 0.393 4.947 4.556 -0.002 0.000 0.269 126 H C 0.913 176.329 175.328 0.145 0.000 0.988 126 H CA 0.685 56.785 56.048 0.087 0.000 1.178 126 H CB 0.117 29.878 29.762 -0.001 0.000 1.373 126 H HN 0.581 nan 8.280 nan 0.000 0.588 127 A N 1.527 124.357 122.820 0.016 0.000 2.274 127 A HA 0.547 4.866 4.320 -0.002 0.000 0.309 127 A C 0.637 178.225 177.584 0.008 0.000 1.226 127 A CA -0.123 51.940 52.037 0.044 0.000 0.853 127 A CB 0.757 19.741 19.000 -0.027 0.000 1.146 127 A HN 0.455 nan 8.150 nan 0.000 0.518 128 G N 2.002 110.738 108.800 -0.107 0.000 2.356 128 G HA2 0.537 4.496 3.960 -0.002 0.000 0.312 128 G HA3 0.537 4.496 3.960 -0.002 0.000 0.312 128 G C -0.487 174.195 174.900 -0.363 0.000 1.096 128 G CA -0.233 44.788 45.100 -0.130 0.000 0.950 128 G HN 0.755 nan 8.290 nan 0.000 0.428 129 H N 2.933 122.017 119.070 0.023 0.000 2.953 129 H HA 0.307 4.863 4.556 -0.001 0.000 0.290 129 H C 1.037 176.344 175.328 -0.035 0.000 1.113 129 H CA -0.062 55.991 56.048 0.008 0.000 1.454 129 H CB 1.633 31.431 29.762 0.060 0.000 1.525 129 H HN 0.583 nan 8.280 nan 0.000 0.505 130 A N 3.161 125.970 122.820 -0.018 0.000 1.884 130 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 130 A C 2.006 179.524 177.584 -0.110 0.000 1.197 130 A CA 2.028 54.027 52.037 -0.063 0.000 0.637 130 A CB -0.087 18.857 19.000 -0.093 0.000 0.827 130 A HN 0.590 nan 8.150 nan 0.000 0.450 131 E N -0.087 119.947 120.200 -0.277 0.000 2.152 131 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 131 E C 1.786 178.287 176.600 -0.165 0.000 0.983 131 E CA 1.300 57.461 56.400 -0.398 0.000 0.818 131 E CB -0.278 28.729 29.700 -1.155 0.000 0.758 131 E HN 0.768 nan 8.360 nan 0.000 0.467 132 N N 0.684 119.363 118.700 -0.036 0.000 2.188 132 N HA -0.130 4.609 4.740 -0.002 0.000 0.184 132 N C 1.447 177.038 175.510 0.134 0.000 1.018 132 N CA 0.975 54.108 53.050 0.137 0.000 0.858 132 N CB 0.011 38.627 38.487 0.215 0.000 0.989 132 N HN 0.112 nan 8.380 nan 0.000 0.426 133 E N 0.643 120.911 120.200 0.114 0.000 2.049 133 E HA -0.243 4.106 4.350 -0.002 0.000 0.198 133 E C 2.014 178.631 176.600 0.028 0.000 1.007 133 E CA 0.956 57.393 56.400 0.063 0.000 0.809 133 E CB -0.182 29.560 29.700 0.070 0.000 0.749 133 E HN 0.210 nan 8.360 nan 0.000 0.450 134 R N 1.019 121.525 120.500 0.010 0.000 2.103 134 R HA -0.145 4.194 4.340 -0.002 0.000 0.242 134 R C 2.365 178.678 176.300 0.020 0.000 1.142 134 R CA 1.860 57.961 56.100 0.001 0.000 0.960 134 R CB -1.022 29.264 30.300 -0.023 0.000 0.858 134 R HN 0.204 nan 8.270 nan 0.000 0.439 135 C N -0.875 118.458 119.300 0.054 0.000 2.435 135 C HA -0.024 4.435 4.460 -0.002 0.000 0.279 135 C C 2.506 177.538 174.990 0.070 0.000 1.321 135 C CA 1.038 60.108 59.018 0.087 0.000 1.752 135 C CB -1.199 26.630 27.740 0.148 0.000 1.959 135 C HN 0.655 nan 8.230 nan 0.000 0.500 136 H N 0.619 119.651 119.070 -0.063 0.000 2.326 136 H HA -0.127 4.428 4.556 -0.002 0.000 0.301 136 H C 2.322 177.582 175.328 -0.113 0.000 1.081 136 H CA 2.079 58.041 56.048 -0.142 0.000 1.334 136 H CB -0.355 29.128 29.762 -0.465 0.000 1.385 136 H HN 0.455 nan 8.280 nan 0.000 0.504 137 Q N -0.060 119.681 119.800 -0.098 0.000 2.096 137 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 137 Q C 2.276 178.208 176.000 -0.113 0.000 0.982 137 Q CA 1.755 57.490 55.803 -0.115 0.000 0.850 137 Q CB -0.058 28.655 28.738 -0.041 0.000 0.901 137 Q HN 0.527 nan 8.270 nan 0.000 0.422 138 L N -0.185 120.995 121.223 -0.072 0.000 2.083 138 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 138 L C 2.449 179.252 176.870 -0.111 0.000 1.083 138 L CA 1.164 55.961 54.840 -0.072 0.000 0.752 138 L CB -0.417 41.622 42.059 -0.032 0.000 0.899 138 L HN 0.237 nan 8.230 nan 0.000 0.433 139 A N -0.266 122.484 122.820 -0.116 0.000 1.929 139 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 139 A C 2.391 179.880 177.584 -0.157 0.000 1.176 139 A CA 1.008 52.975 52.037 -0.117 0.000 0.628 139 A CB -0.315 18.657 19.000 -0.047 0.000 0.816 139 A HN 0.292 nan 8.150 nan 0.000 0.444 140 R N -0.491 119.874 120.500 -0.225 0.000 2.090 140 R HA 0.010 4.349 4.340 -0.002 0.000 0.228 140 R C 2.282 178.501 176.300 -0.135 0.000 1.110 140 R CA 1.104 57.083 56.100 -0.202 0.000 0.973 140 R CB -0.373 29.759 30.300 -0.281 0.000 0.869 140 R HN 0.478 nan 8.270 nan 0.000 0.440 141 A N 1.031 123.775 122.820 -0.127 0.000 2.067 141 A HA 0.088 4.407 4.320 -0.002 0.000 0.217 141 A C 2.216 179.739 177.584 -0.103 0.000 1.156 141 A CA 1.189 53.167 52.037 -0.099 0.000 0.683 141 A CB -0.177 18.773 19.000 -0.084 0.000 0.808 141 A HN 0.341 nan 8.150 nan 0.000 0.455 142 A N -0.085 122.658 122.820 -0.127 0.000 1.898 142 A HA 0.317 4.636 4.320 -0.002 0.000 0.214 142 A C 2.437 179.947 177.584 -0.124 0.000 1.183 142 A CA 1.500 53.448 52.037 -0.149 0.000 0.622 142 A CB -0.850 18.020 19.000 -0.216 0.000 0.824 142 A HN 0.888 nan 8.150 nan 0.000 0.444 143 A N 0.041 122.799 122.820 -0.102 0.000 1.902 143 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 143 A C 1.776 179.323 177.584 -0.063 0.000 1.181 143 A CA 1.603 53.599 52.037 -0.069 0.000 0.623 143 A CB -0.487 18.480 19.000 -0.056 0.000 0.818 143 A HN 0.593 nan 8.150 nan 0.000 0.443 144 E N -0.527 119.632 120.200 -0.068 0.000 2.511 144 E HA 0.176 4.525 4.350 -0.002 0.000 0.196 144 E C 1.114 177.681 176.600 -0.055 0.000 1.066 144 E CA 0.275 56.642 56.400 -0.055 0.000 0.871 144 E CB -0.069 29.600 29.700 -0.053 0.000 0.863 144 E HN 0.578 nan 8.360 nan 0.000 0.520 145 A N 1.499 124.279 122.820 -0.067 0.000 2.462 145 A HA 0.027 4.346 4.320 -0.002 0.000 0.261 145 A C 0.466 178.013 177.584 -0.062 0.000 1.323 145 A CA -0.292 51.705 52.037 -0.066 0.000 0.913 145 A CB -0.406 18.545 19.000 -0.081 0.000 1.028 145 A HN 0.368 nan 8.150 nan 0.000 0.511 146 N N 0.289 118.957 118.700 -0.053 0.000 2.688 146 N HA -0.105 4.634 4.740 -0.002 0.000 0.258 146 N C -2.367 173.107 175.510 -0.059 0.000 1.016 146 N CA 0.327 53.350 53.050 -0.046 0.000 0.747 146 N CB -0.321 38.144 38.487 -0.037 0.000 0.895 146 N HN 0.356 nan 8.380 nan 0.000 0.543 147 P HA 0.094 nan 4.420 nan 0.000 0.274 147 P C 0.716 177.968 177.300 -0.080 0.000 1.231 147 P CA 0.081 63.119 63.100 -0.103 0.000 0.790 147 P CB 0.905 32.512 31.700 -0.156 0.000 0.951 148 T N -2.966 111.536 114.554 -0.087 0.000 2.971 148 T HA 0.028 4.377 4.350 -0.002 0.000 0.252 148 T C 0.843 175.511 174.700 -0.053 0.000 1.022 148 T CA -0.074 61.993 62.100 -0.055 0.000 0.980 148 T CB -0.279 68.562 68.868 -0.045 0.000 1.044 148 T HN 0.501 nan 8.240 nan 0.000 0.501 149 Q N 1.189 120.923 119.800 -0.110 0.000 2.315 149 Q HA 0.248 4.587 4.340 -0.002 0.000 0.289 149 Q C -0.527 175.489 176.000 0.027 0.000 1.044 149 Q CA -0.359 55.385 55.803 -0.099 0.000 0.920 149 Q CB 0.283 28.847 28.738 -0.291 0.000 1.214 149 Q HN 0.470 nan 8.270 nan 0.000 0.392 150 I N 3.551 124.185 120.570 0.107 0.000 2.474 150 I HA 0.015 4.184 4.170 -0.002 0.000 0.287 150 I C -0.332 175.985 176.117 0.333 0.000 1.048 150 I CA -0.044 61.362 61.300 0.176 0.000 1.383 150 I CB 1.063 39.125 38.000 0.104 0.000 1.412 150 I HN 0.692 nan 8.210 nan 0.000 0.531 151 D N 6.080 126.635 120.400 0.259 0.000 2.398 151 D HA -0.011 4.628 4.640 -0.002 0.000 0.250 151 D C -0.356 175.975 176.300 0.053 0.000 1.287 151 D CA 0.135 54.136 54.000 0.001 0.000 0.992 151 D CB -0.128 40.521 40.800 -0.252 0.000 1.071 151 D HN 0.474 nan 8.370 nan 0.000 0.514 152 T N 3.068 117.665 114.554 0.071 0.000 2.778 152 T HA 0.229 4.578 4.350 -0.002 0.000 0.282 152 T C 0.984 175.715 174.700 0.052 0.000 0.983 152 T CA 0.165 62.304 62.100 0.065 0.000 1.193 152 T CB 0.255 69.155 68.868 0.054 0.000 0.938 152 T HN 0.454 nan 8.240 nan 0.000 0.523 153 G N 2.748 111.591 108.800 0.072 0.000 2.707 153 G HA2 0.202 4.161 3.960 -0.002 0.000 0.231 153 G HA3 0.202 4.161 3.960 -0.002 0.000 0.231 153 G C -0.167 174.776 174.900 0.072 0.000 1.246 153 G CA -0.127 45.038 45.100 0.109 0.000 0.852 153 G HN 0.888 nan 8.290 nan 0.000 0.584 154 Y N 0.000 120.265 120.300 -0.058 0.000 2.660 154 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 154 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 154 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 154 Y HN 0.000 nan 8.280 nan 0.000 0.758