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 1k73_1_F DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.867 175.800 0.111 0.000 0.967 10 F CA 0.000 58.067 58.000 0.112 0.000 1.383 10 F CB 0.000 39.072 39.000 0.120 0.000 1.145 11 H N 2.312 120.587 119.070 -1.326 0.000 2.190 11 H HA 0.238 4.794 4.556 -0.000 0.000 0.357 11 H C 1.195 176.306 175.328 -0.361 0.000 1.993 11 H CA 1.060 56.664 56.048 -0.739 0.000 1.395 11 H CB -0.056 29.128 29.762 -0.962 0.000 1.620 11 H HN 0.762 nan 8.280 nan 0.000 0.530 12 E N -1.921 117.939 120.200 -0.567 0.000 5.086 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.187 12 E C 0.874 177.342 176.600 -0.220 0.000 1.056 12 E CA 1.625 57.751 56.400 -0.456 0.000 2.105 12 E CB -0.747 28.535 29.700 -0.697 0.000 1.787 12 E HN 0.569 nan 8.360 nan 0.000 0.445 13 M N -0.483 119.008 119.600 -0.182 0.000 2.346 13 M HA 0.232 4.712 4.480 -0.000 0.000 0.280 13 M C 1.228 177.545 176.300 0.028 0.000 1.075 13 M CA 0.348 55.617 55.300 -0.052 0.000 0.989 13 M CB 0.606 33.191 32.600 -0.026 0.000 1.447 13 M HN 0.074 nan 8.290 nan 0.000 0.511 14 R N 0.820 121.314 120.500 -0.010 0.000 2.469 14 R HA 0.165 4.505 4.340 -0.000 0.000 0.250 14 R C 0.036 176.310 176.300 -0.043 0.000 0.909 14 R CA 0.171 56.281 56.100 0.016 0.000 1.050 14 R CB 0.859 31.224 30.300 0.107 0.000 1.256 14 R HN 0.537 nan 8.270 nan 0.000 0.550 15 E N 2.574 122.744 120.200 -0.049 0.000 2.290 15 E HA 0.270 4.620 4.350 -0.000 0.000 0.277 15 E C -2.406 174.084 176.600 -0.183 0.000 1.035 15 E CA -2.121 54.242 56.400 -0.062 0.000 0.873 15 E CB 0.453 30.153 29.700 -0.001 0.000 1.029 15 E HN -0.179 nan 8.360 nan 0.000 0.419 16 P HA -0.094 nan 4.420 nan 0.000 0.271 16 P C -0.737 176.052 177.300 -0.851 0.000 1.228 16 P CA 0.287 63.023 63.100 -0.608 0.000 0.797 16 P CB 0.376 31.618 31.700 -0.763 0.000 0.914 17 R N -0.442 119.605 120.500 -0.755 0.000 2.709 17 R HA 0.493 4.833 4.340 -0.000 0.000 0.270 17 R C -1.513 174.661 176.300 -0.211 0.000 1.038 17 R CA -0.857 54.983 56.100 -0.434 0.000 0.872 17 R CB 0.490 30.679 30.300 -0.184 0.000 1.259 17 R HN 0.185 nan 8.270 nan 0.000 0.473 18 I N 1.641 122.221 120.570 0.015 0.000 2.352 18 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 18 I C -0.057 176.063 176.117 0.004 0.000 1.036 18 I CA -0.024 61.317 61.300 0.069 0.000 1.336 18 I CB 1.326 39.428 38.000 0.170 0.000 1.407 18 I HN 0.597 nan 8.210 nan 0.000 0.497 19 E N 9.287 129.463 120.200 -0.041 0.000 2.149 19 E HA 0.246 4.596 4.350 -0.000 0.000 0.255 19 E C -1.022 175.549 176.600 -0.050 0.000 0.888 19 E CA -0.694 55.674 56.400 -0.053 0.000 0.742 19 E CB 0.822 30.453 29.700 -0.114 0.000 1.164 19 E HN 0.606 nan 8.360 nan 0.000 0.422 20 K N -0.214 120.167 120.400 -0.032 0.000 7.484 20 K HA -0.141 4.179 4.320 -0.000 0.000 0.590 20 K C -1.837 174.718 176.600 -0.074 0.000 2.588 20 K CA 0.336 56.592 56.287 -0.052 0.000 2.018 20 K CB -0.965 31.503 32.500 -0.054 0.000 2.133 20 K HN 0.158 nan 8.250 nan 0.000 0.239 21 V N 3.024 122.873 119.914 -0.107 0.000 2.482 21 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 21 V C -0.407 175.554 176.094 -0.221 0.000 1.026 21 V CA -0.915 61.294 62.300 -0.152 0.000 0.856 21 V CB 1.882 33.631 31.823 -0.123 0.000 1.001 21 V HN 0.545 nan 8.190 nan 0.000 0.424 22 V N 5.851 125.638 119.914 -0.212 0.000 2.333 22 V HA 0.358 4.478 4.120 -0.000 0.000 0.274 22 V C 0.114 176.079 176.094 -0.216 0.000 1.028 22 V CA -0.565 61.616 62.300 -0.199 0.000 0.851 22 V CB 1.628 33.358 31.823 -0.153 0.000 1.000 22 V HN 0.737 nan 8.190 nan 0.000 0.456 23 V N 3.491 123.259 119.914 -0.244 0.000 2.333 23 V HA 0.643 4.763 4.120 -0.000 0.000 0.274 23 V C -0.279 175.771 176.094 -0.074 0.000 1.028 23 V CA -0.197 61.977 62.300 -0.209 0.000 0.851 23 V CB 0.978 32.598 31.823 -0.339 0.000 1.000 23 V HN 0.987 nan 8.190 nan 0.000 0.456 24 H N 6.130 125.111 119.070 -0.149 0.000 2.717 24 H HA 0.608 5.164 4.556 -0.000 0.000 0.366 24 H C -1.734 173.539 175.328 -0.092 0.000 1.132 24 H CA -1.456 54.525 56.048 -0.112 0.000 1.180 24 H CB 2.332 32.030 29.762 -0.107 0.000 1.678 24 H HN 0.705 nan 8.280 nan 0.000 0.537 25 M N 3.607 122.758 119.600 -0.748 0.000 2.060 25 M HA 0.243 4.723 4.480 -0.000 0.000 0.342 25 M C 0.566 176.401 176.300 -0.776 0.000 1.031 25 M CA -0.726 54.182 55.300 -0.654 0.000 0.981 25 M CB 1.555 33.982 32.600 -0.289 0.000 1.376 25 M HN 0.827 nan 8.290 nan 0.000 0.397 26 G N 5.000 113.271 108.800 -0.882 0.000 2.778 26 G HA2 0.355 4.315 3.960 -0.000 0.000 0.287 26 G HA3 0.355 4.315 3.960 -0.000 0.000 0.287 26 G C 0.249 175.047 174.900 -0.169 0.000 0.747 26 G CA -0.269 44.679 45.100 -0.254 0.000 1.961 26 G HN 0.652 nan 8.290 nan 0.000 0.539 27 I N 0.478 120.928 120.570 -0.201 0.000 3.394 27 I HA 0.368 4.538 4.170 -0.000 0.000 0.264 27 I C 1.539 177.480 176.117 -0.292 0.000 1.184 27 I CA -0.425 60.720 61.300 -0.258 0.000 0.890 27 I CB 0.923 38.745 38.000 -0.297 0.000 1.619 27 I HN 0.295 nan 8.210 nan 0.000 0.820 28 G N -0.050 108.419 108.800 -0.552 0.000 3.993 28 G HA2 0.475 4.435 3.960 -0.000 0.000 0.294 28 G HA3 0.475 4.435 3.960 -0.000 0.000 0.294 28 G C -0.451 174.234 174.900 -0.360 0.000 1.043 28 G CA 0.065 44.944 45.100 -0.368 0.000 0.839 28 G HN 0.866 nan 8.290 nan 0.000 0.516 36 N N 0.413 119.121 118.700 0.013 0.000 2.405 36 N HA -0.195 4.545 4.740 -0.000 0.000 0.189 36 N C 1.437 176.946 175.510 -0.002 0.000 1.021 36 N CA 2.150 55.203 53.050 0.005 0.000 0.891 36 N CB -0.622 37.871 38.487 0.010 0.000 0.955 36 N HN 1.098 nan 8.380 nan 0.000 0.443 37 A N 0.910 123.725 122.820 -0.009 0.000 2.015 37 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 37 A C 2.122 179.691 177.584 -0.025 0.000 1.163 37 A CA 1.069 53.093 52.037 -0.022 0.000 0.646 37 A CB -0.508 18.466 19.000 -0.044 0.000 0.806 37 A HN 0.432 nan 8.150 nan 0.000 0.448 38 E N 0.459 120.646 120.200 -0.023 0.000 2.065 38 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 38 E C 1.439 178.031 176.600 -0.014 0.000 1.016 38 E CA 1.417 57.804 56.400 -0.021 0.000 0.818 38 E CB -0.368 29.322 29.700 -0.017 0.000 0.749 38 E HN 0.604 nan 8.360 nan 0.000 0.453 39 D N 0.854 121.249 120.400 -0.008 0.000 2.192 39 D HA -0.240 4.400 4.640 -0.000 0.000 0.189 39 D C 2.202 178.503 176.300 0.002 0.000 1.007 39 D CA 1.907 55.906 54.000 -0.003 0.000 0.859 39 D CB -0.580 40.219 40.800 -0.001 0.000 0.936 39 D HN 0.427 nan 8.370 nan 0.000 0.447 40 I N -1.516 119.054 120.570 0.001 0.000 2.315 40 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 40 I C 2.543 178.671 176.117 0.018 0.000 1.117 40 I CA 0.939 62.245 61.300 0.010 0.000 1.404 40 I CB -0.528 37.476 38.000 0.007 0.000 1.071 40 I HN -0.070 nan 8.210 nan 0.000 0.419 41 L N 1.646 122.871 121.223 0.003 0.000 2.083 41 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 41 L C 2.816 179.688 176.870 0.005 0.000 1.083 41 L CA 1.545 56.385 54.840 -0.000 0.000 0.752 41 L CB -0.924 41.117 42.059 -0.031 0.000 0.899 41 L HN 0.440 nan 8.230 nan 0.000 0.433 42 G N -0.483 108.318 108.800 0.001 0.000 2.422 42 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 42 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 42 G C 1.403 176.315 174.900 0.020 0.000 1.146 42 G CA 0.524 45.626 45.100 0.003 0.000 0.769 42 G HN 0.436 nan 8.290 nan 0.000 0.547 43 E N -0.357 119.860 120.200 0.028 0.000 2.170 43 E HA 0.131 4.481 4.350 -0.000 0.000 0.191 43 E C 2.280 178.921 176.600 0.068 0.000 0.981 43 E CA 0.031 56.454 56.400 0.038 0.000 0.830 43 E CB 0.005 29.722 29.700 0.028 0.000 0.775 43 E HN 0.452 nan 8.360 nan 0.000 0.470 44 I N 1.535 122.160 120.570 0.093 0.000 2.493 44 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 44 I C 2.124 178.418 176.117 0.295 0.000 1.160 44 I CA 1.513 62.917 61.300 0.174 0.000 1.445 44 I CB 0.060 38.186 38.000 0.210 0.000 1.086 44 I HN 0.203 nan 8.210 nan 0.000 0.433 45 T N -3.416 111.238 114.554 0.167 0.000 3.111 45 T HA 0.370 4.720 4.350 -0.000 0.000 0.236 45 T C 1.430 176.177 174.700 0.078 0.000 0.984 45 T CA 0.616 62.785 62.100 0.115 0.000 1.195 45 T CB 0.568 69.384 68.868 -0.087 0.000 0.929 45 T HN 0.344 nan 8.240 nan 0.000 0.431 46 G N 1.445 110.267 108.800 0.037 0.000 2.198 46 G HA2 0.007 3.967 3.960 -0.000 0.000 0.156 46 G HA3 0.007 3.967 3.960 -0.000 0.000 0.156 46 G C -0.225 174.679 174.900 0.006 0.000 1.012 46 G CA 0.040 45.156 45.100 0.027 0.000 0.692 46 G HN 1.026 nan 8.290 nan 0.000 0.492 47 Q N -0.325 119.469 119.800 -0.010 0.000 2.435 47 Q HA 0.727 5.066 4.340 -0.000 0.000 0.282 47 Q C 0.037 176.023 176.000 -0.023 0.000 1.020 47 Q CA -1.289 54.504 55.803 -0.016 0.000 0.820 47 Q CB 0.978 29.702 28.738 -0.023 0.000 1.436 47 Q HN 0.177 nan 8.270 nan 0.000 0.395 48 M N 2.136 121.725 119.600 -0.019 0.000 2.209 48 M HA 0.042 4.522 4.480 -0.000 0.000 0.361 48 M C -2.040 174.244 176.300 -0.028 0.000 1.211 48 M CA -0.253 55.035 55.300 -0.020 0.000 0.899 48 M CB -0.404 32.187 32.600 -0.016 0.000 1.817 48 M HN 0.509 nan 8.290 nan 0.000 0.476 49 P HA 0.458 nan 4.420 nan 0.000 0.281 49 P C -1.168 176.117 177.300 -0.023 0.000 1.264 49 P CA -0.651 62.431 63.100 -0.030 0.000 0.824 49 P CB 1.030 32.713 31.700 -0.028 0.000 1.092 50 V N 2.032 121.934 119.914 -0.021 0.000 2.604 50 V HA 0.337 4.457 4.120 -0.000 0.000 0.305 50 V C 0.364 176.452 176.094 -0.008 0.000 1.043 50 V CA -0.902 61.388 62.300 -0.017 0.000 0.888 50 V CB 1.676 33.487 31.823 -0.021 0.000 0.995 50 V HN 0.474 nan 8.190 nan 0.000 0.429 51 R N 2.284 122.779 120.500 -0.009 0.000 2.756 51 R HA 0.200 4.540 4.340 -0.000 0.000 0.264 51 R C -0.129 176.171 176.300 0.001 0.000 1.026 51 R CA 0.165 56.262 56.100 -0.005 0.000 1.121 51 R CB 0.020 30.315 30.300 -0.007 0.000 0.999 51 R HN 0.665 nan 8.270 nan 0.000 0.449 52 T N 3.485 118.043 114.554 0.007 0.000 3.064 52 T HA 0.227 4.577 4.350 -0.000 0.000 0.367 52 T C 0.031 174.732 174.700 0.002 0.000 1.202 52 T CA -0.626 61.482 62.100 0.012 0.000 1.133 52 T CB 0.781 69.681 68.868 0.054 0.000 1.074 52 T HN 0.215 nan 8.240 nan 0.000 0.519 53 K N 1.662 122.058 120.400 -0.006 0.000 2.180 53 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 53 K C 0.191 176.787 176.600 -0.007 0.000 1.014 53 K CA -0.496 55.787 56.287 -0.007 0.000 0.913 53 K CB 0.652 33.147 32.500 -0.009 0.000 1.008 53 K HN 0.571 nan 8.250 nan 0.000 0.490 54 A N 1.671 124.488 122.820 -0.004 0.000 2.384 54 A HA 0.506 4.826 4.320 -0.000 0.000 0.312 54 A C -1.030 176.553 177.584 -0.001 0.000 1.113 54 A CA -0.803 51.232 52.037 -0.003 0.000 0.779 54 A CB 1.076 20.077 19.000 0.001 0.000 1.307 54 A HN 0.616 nan 8.150 nan 0.000 0.436 55 K N 0.802 121.201 120.400 -0.002 0.000 2.203 55 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 55 K C -0.967 175.637 176.600 0.006 0.000 0.944 55 K CA -0.658 55.629 56.287 0.000 0.000 0.829 55 K CB 1.622 34.120 32.500 -0.004 0.000 1.125 55 K HN 0.787 nan 8.250 nan 0.000 0.430 56 R N -0.177 120.328 120.500 0.009 0.000 0.959 56 R HA -0.110 4.230 4.340 -0.000 0.000 0.432 56 R C -1.077 175.236 176.300 0.021 0.000 1.366 56 R CA 0.233 56.341 56.100 0.013 0.000 1.194 56 R CB -0.964 29.343 30.300 0.011 0.000 3.435 56 R HN 0.660 nan 8.270 nan 0.000 0.516 57 T N 2.506 117.075 114.554 0.025 0.000 2.799 57 T HA 0.587 4.937 4.350 -0.000 0.000 0.286 57 T C -0.204 174.519 174.700 0.038 0.000 0.973 57 T CA -0.509 61.613 62.100 0.037 0.000 1.035 57 T CB 1.294 70.184 68.868 0.037 0.000 0.932 57 T HN 0.290 nan 8.240 nan 0.000 0.469 58 V N 1.846 121.791 119.914 0.053 0.000 3.159 58 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 58 V C 1.469 177.601 176.094 0.064 0.000 1.190 58 V CA -0.786 61.542 62.300 0.048 0.000 1.037 58 V CB 2.043 33.890 31.823 0.040 0.000 1.060 58 V HN 0.895 nan 8.190 nan 0.000 0.437 59 G N 0.629 109.455 108.800 0.043 0.000 2.475 59 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 59 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 59 G C 0.625 175.564 174.900 0.065 0.000 1.125 59 G CA 1.021 46.141 45.100 0.034 0.000 0.755 59 G HN 0.936 nan 8.290 nan 0.000 0.565 60 E N -0.046 120.205 120.200 0.086 0.000 3.187 60 E HA 0.145 4.495 4.350 -0.000 0.000 0.297 60 E C 0.273 177.004 176.600 0.219 0.000 1.515 60 E CA -0.775 55.697 56.400 0.119 0.000 1.641 60 E CB -1.194 28.559 29.700 0.088 0.000 1.314 60 E HN 0.434 nan 8.360 nan 0.000 0.462 61 F N 1.161 121.125 119.950 0.023 0.000 3.054 61 F HA -0.289 4.238 4.527 -0.000 0.000 0.264 61 F C -0.192 175.625 175.800 0.028 0.000 0.956 61 F CA 0.337 58.351 58.000 0.023 0.000 0.882 61 F CB -0.262 38.752 39.000 0.024 0.000 0.841 61 F HN 0.305 nan 8.300 nan 0.000 0.720 62 D N 1.552 122.094 120.400 0.237 0.000 2.514 62 D HA 0.257 4.897 4.640 -0.000 0.000 0.267 62 D C 0.883 177.247 176.300 0.107 0.000 1.165 62 D CA -0.243 53.828 54.000 0.118 0.000 0.958 62 D CB -0.175 40.672 40.800 0.079 0.000 0.992 62 D HN 0.436 nan 8.370 nan 0.000 0.506 63 I N -0.968 119.678 120.570 0.128 0.000 3.708 63 I HA 0.346 4.516 4.170 -0.000 0.000 0.302 63 I C 1.100 177.253 176.117 0.059 0.000 1.255 63 I CA -0.538 60.821 61.300 0.099 0.000 1.362 63 I CB 0.044 38.124 38.000 0.134 0.000 1.100 63 I HN -0.061 nan 8.210 nan 0.000 0.434 64 R N 2.970 123.496 120.500 0.043 0.000 2.458 64 R HA -0.055 4.285 4.340 -0.000 0.000 0.303 64 R C 1.147 177.455 176.300 0.014 0.000 1.013 64 R CA 0.354 56.465 56.100 0.018 0.000 1.026 64 R CB 0.652 30.948 30.300 -0.006 0.000 0.948 64 R HN 0.464 nan 8.270 nan 0.000 0.417 65 E N 3.307 123.515 120.200 0.012 0.000 2.004 65 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 65 E C 0.276 176.877 176.600 0.002 0.000 0.985 65 E CA 1.052 57.456 56.400 0.008 0.000 0.832 65 E CB -0.268 29.436 29.700 0.007 0.000 0.787 65 E HN 0.769 nan 8.360 nan 0.000 0.466 66 G N 1.414 110.214 108.800 -0.000 0.000 2.356 66 G HA2 0.277 4.237 3.960 -0.000 0.000 0.273 66 G HA3 0.277 4.237 3.960 -0.000 0.000 0.273 66 G C -1.192 173.704 174.900 -0.006 0.000 1.213 66 G CA 0.245 45.343 45.100 -0.004 0.000 0.955 66 G HN 0.468 nan 8.290 nan 0.000 0.454 67 D N 1.614 122.010 120.400 -0.006 0.000 2.711 67 D HA 0.217 4.857 4.640 -0.000 0.000 0.204 67 D C -3.293 173.003 176.300 -0.007 0.000 1.257 67 D CA -1.709 52.285 54.000 -0.009 0.000 0.808 67 D CB 1.021 41.814 40.800 -0.010 0.000 1.780 67 D HN 0.082 nan 8.370 nan 0.000 0.537 68 P HA 0.306 nan 4.420 nan 0.000 0.266 68 P C 0.140 177.435 177.300 -0.007 0.000 1.215 68 P CA -0.040 63.056 63.100 -0.006 0.000 0.763 68 P CB 0.508 32.206 31.700 -0.004 0.000 0.806 69 I N 2.636 123.197 120.570 -0.016 0.000 3.336 69 I HA 0.406 4.576 4.170 -0.000 0.000 0.323 69 I C 0.567 176.653 176.117 -0.051 0.000 1.520 69 I CA -0.151 61.124 61.300 -0.042 0.000 0.959 69 I CB 0.612 38.593 38.000 -0.030 0.000 1.463 69 I HN 0.536 nan 8.210 nan 0.000 0.571 70 G N 1.381 110.158 108.800 -0.038 0.000 2.359 70 G HA2 0.509 4.469 3.960 -0.000 0.000 0.314 70 G HA3 0.509 4.469 3.960 -0.000 0.000 0.314 70 G C -1.881 173.020 174.900 0.002 0.000 1.364 70 G CA -0.093 44.980 45.100 -0.044 0.000 0.978 70 G HN 0.337 nan 8.290 nan 0.000 0.615 71 A N -0.281 122.535 122.820 -0.006 0.000 2.532 71 A HA 1.050 5.370 4.320 -0.000 0.000 0.290 71 A C -0.334 177.287 177.584 0.062 0.000 1.143 71 A CA 0.236 52.284 52.037 0.018 0.000 0.728 71 A CB 2.104 21.092 19.000 -0.020 0.000 1.317 71 A HN 1.854 nan 8.150 nan 0.000 0.414 72 K N -0.935 119.488 120.400 0.039 0.000 2.522 72 K HA 0.806 5.126 4.320 -0.000 0.000 0.275 72 K C -1.934 174.645 176.600 -0.035 0.000 1.006 72 K CA -0.795 55.512 56.287 0.034 0.000 0.890 72 K CB 2.113 34.632 32.500 0.031 0.000 1.475 72 K HN 0.616 nan 8.250 nan 0.000 0.441 73 V N 1.074 120.942 119.914 -0.076 0.000 2.655 73 V HA 0.314 4.434 4.120 -0.000 0.000 0.301 73 V C -0.883 175.124 176.094 -0.145 0.000 1.082 73 V CA -0.727 61.507 62.300 -0.110 0.000 0.899 73 V CB 1.715 33.455 31.823 -0.139 0.000 1.014 73 V HN 0.959 nan 8.190 nan 0.000 0.429 74 T N 3.669 118.155 114.554 -0.113 0.000 2.733 74 T HA 0.788 5.138 4.350 -0.000 0.000 0.294 74 T C -0.574 174.060 174.700 -0.109 0.000 0.956 74 T CA -0.437 61.595 62.100 -0.112 0.000 0.987 74 T CB 0.622 69.443 68.868 -0.077 0.000 0.920 74 T HN 0.379 nan 8.240 nan 0.000 0.470 75 L N 3.561 124.702 121.223 -0.136 0.000 2.325 75 L HA 0.684 5.024 4.340 -0.000 0.000 0.278 75 L C 0.606 177.438 176.870 -0.062 0.000 1.023 75 L CA -1.035 53.741 54.840 -0.108 0.000 0.811 75 L CB 1.664 43.625 42.059 -0.163 0.000 1.249 75 L HN 0.554 nan 8.230 nan 0.000 0.431 76 R N 1.740 122.221 120.500 -0.032 0.000 2.744 76 R HA 0.448 4.788 4.340 -0.000 0.000 0.279 76 R C -0.974 175.330 176.300 0.007 0.000 0.977 76 R CA -0.803 55.291 56.100 -0.010 0.000 0.906 76 R CB 2.048 32.343 30.300 -0.008 0.000 1.197 76 R HN 0.728 nan 8.270 nan 0.000 0.463 77 D N 0.891 121.303 120.400 0.019 0.000 3.775 77 D HA -0.244 4.396 4.640 -0.000 0.000 0.161 77 D C 0.836 177.158 176.300 0.036 0.000 1.031 77 D CA 1.557 55.574 54.000 0.028 0.000 1.081 77 D CB -0.250 40.562 40.800 0.021 0.000 0.557 77 D HN 0.727 nan 8.370 nan 0.000 0.607 78 E N 0.103 120.322 120.200 0.032 0.000 2.058 78 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 78 E C 2.167 178.794 176.600 0.045 0.000 0.997 78 E CA 1.323 57.744 56.400 0.035 0.000 0.801 78 E CB -0.160 29.556 29.700 0.027 0.000 0.746 78 E HN 0.350 nan 8.360 nan 0.000 0.450 79 M N 0.324 119.947 119.600 0.037 0.000 2.255 79 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 79 M C 2.310 178.652 176.300 0.069 0.000 1.071 79 M CA 1.301 56.627 55.300 0.043 0.000 1.074 79 M CB -0.872 31.735 32.600 0.012 0.000 1.384 79 M HN 0.150 nan 8.290 nan 0.000 0.415 80 A N -0.288 122.568 122.820 0.060 0.000 1.935 80 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 80 A C 2.067 179.746 177.584 0.159 0.000 1.178 80 A CA 0.884 52.972 52.037 0.085 0.000 0.640 80 A CB -0.303 18.726 19.000 0.048 0.000 0.825 80 A HN 0.509 nan 8.150 nan 0.000 0.447 81 E N 0.211 120.476 120.200 0.108 0.000 2.006 81 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 81 E C 1.761 178.406 176.600 0.074 0.000 0.993 81 E CA 1.172 57.621 56.400 0.082 0.000 0.808 81 E CB -0.304 29.418 29.700 0.037 0.000 0.764 81 E HN 0.646 nan 8.360 nan 0.000 0.449 82 E N -0.052 120.188 120.200 0.066 0.000 2.339 82 E HA -0.221 4.129 4.350 -0.000 0.000 0.201 82 E C 1.647 178.301 176.600 0.090 0.000 1.015 82 E CA 0.827 57.258 56.400 0.052 0.000 0.841 82 E CB -0.141 29.591 29.700 0.053 0.000 0.754 82 E HN 0.226 nan 8.360 nan 0.000 0.508 83 F N 0.312 120.265 119.950 0.005 0.000 2.274 83 F HA 0.074 4.601 4.527 -0.000 0.000 0.288 83 F C 1.826 177.651 175.800 0.041 0.000 1.069 83 F CA 0.468 58.478 58.000 0.018 0.000 1.343 83 F CB 0.033 39.042 39.000 0.015 0.000 1.089 83 F HN -0.148 nan 8.300 nan 0.000 0.517 84 L N 0.443 121.786 121.223 0.201 0.000 2.353 84 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 84 L C 1.626 178.480 176.870 -0.026 0.000 1.133 84 L CA 0.906 55.824 54.840 0.129 0.000 0.798 84 L CB -0.622 41.569 42.059 0.221 0.000 0.922 84 L HN 0.270 nan 8.230 nan 0.000 0.445 85 Q N -0.589 119.169 119.800 -0.071 0.000 2.452 85 Q HA -0.063 4.277 4.340 -0.000 0.000 0.214 85 Q C 1.127 177.056 176.000 -0.117 0.000 0.966 85 Q CA 1.170 56.902 55.803 -0.119 0.000 0.964 85 Q CB 0.029 28.689 28.738 -0.130 0.000 0.992 85 Q HN 0.625 nan 8.270 nan 0.000 0.517 86 T N -6.761 107.698 114.554 -0.158 0.000 3.200 86 T HA 0.237 4.587 4.350 -0.000 0.000 0.259 86 T C 1.601 176.193 174.700 -0.180 0.000 0.855 86 T CA 0.245 62.246 62.100 -0.165 0.000 0.865 86 T CB -0.264 68.484 68.868 -0.201 0.000 1.270 86 T HN 0.113 nan 8.240 nan 0.000 0.563 87 A N 2.327 124.994 122.820 -0.254 0.000 1.840 87 A HA 0.304 4.624 4.320 -0.000 0.000 0.214 87 A C 2.201 179.834 177.584 0.083 0.000 1.198 87 A CA 1.356 53.349 52.037 -0.074 0.000 0.608 87 A CB -1.082 17.905 19.000 -0.020 0.000 0.839 87 A HN 0.421 nan 8.150 nan 0.000 0.443 88 L N -0.331 120.899 121.223 0.011 0.000 1.997 88 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 88 L C -0.374 176.401 176.870 -0.157 0.000 1.074 88 L CA 2.034 56.766 54.840 -0.179 0.000 0.763 88 L CB -1.824 40.191 42.059 -0.072 0.000 0.890 88 L HN 0.237 nan 8.230 nan 0.000 0.434 89 P HA -0.185 nan 4.420 nan 0.000 0.218 89 P C 1.495 178.769 177.300 -0.044 0.000 1.146 89 P CA 1.377 64.446 63.100 -0.052 0.000 0.813 89 P CB -0.003 31.677 31.700 -0.034 0.000 0.778 90 L N -2.759 118.447 121.223 -0.029 0.000 2.612 90 L HA 0.250 4.590 4.340 -0.000 0.000 0.230 90 L C 0.925 177.812 176.870 0.028 0.000 1.140 90 L CA -0.413 54.435 54.840 0.014 0.000 0.896 90 L CB -0.431 41.657 42.059 0.047 0.000 1.065 90 L HN -0.081 nan 8.230 nan 0.000 0.447 91 A N -0.199 122.579 122.820 -0.069 0.000 2.413 91 A HA 0.607 4.927 4.320 -0.000 0.000 0.307 91 A C 0.153 177.670 177.584 -0.110 0.000 1.087 91 A CA -0.501 51.472 52.037 -0.108 0.000 0.750 91 A CB 1.493 20.217 19.000 -0.460 0.000 1.296 91 A HN 0.220 nan 8.150 nan 0.000 0.423 92 E N 0.934 121.101 120.200 -0.056 0.000 2.419 92 E HA 0.237 4.587 4.350 -0.000 0.000 0.197 92 E C 0.040 176.622 176.600 -0.030 0.000 0.920 92 E CA -0.452 55.924 56.400 -0.040 0.000 1.085 92 E CB -0.339 29.356 29.700 -0.009 0.000 1.084 92 E HN 0.596 nan 8.360 nan 0.000 0.490 93 L N 1.391 122.619 121.223 0.008 0.000 2.594 93 L HA -0.076 4.264 4.340 -0.000 0.000 0.323 93 L C 0.203 177.110 176.870 0.063 0.000 1.306 93 L CA 0.657 55.526 54.840 0.047 0.000 0.841 93 L CB -0.145 41.968 42.059 0.089 0.000 1.055 93 L HN 0.374 nan 8.230 nan 0.000 0.565 94 A N -0.123 122.777 122.820 0.133 0.000 2.452 94 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 94 A C -0.353 177.374 177.584 0.238 0.000 1.010 94 A CA -0.221 51.971 52.037 0.258 0.000 0.613 94 A CB 0.326 19.376 19.000 0.083 0.000 1.363 94 A HN 1.099 nan 8.150 nan 0.000 0.463 95 T N -1.599 113.096 114.554 0.235 0.000 0.541 95 T HA 0.240 4.590 4.350 -0.000 0.000 0.774 95 T C 1.375 176.205 174.700 0.215 0.000 0.992 95 T CA 1.738 63.914 62.100 0.127 0.000 4.077 95 T CB -1.928 66.947 68.868 0.011 0.000 2.303 95 T HN 3.044 nan 8.240 nan 0.000 0.398 96 S N -0.033 115.767 115.700 0.168 0.000 2.062 96 S HA -0.502 3.968 4.470 -0.000 0.000 0.214 96 S C 1.253 175.965 174.600 0.186 0.000 1.117 96 S CA 2.366 60.653 58.200 0.145 0.000 1.732 96 S CB -1.816 61.443 63.200 0.098 0.000 2.356 96 S HN 1.728 nan 8.310 nan 0.000 0.584 97 Q N 0.474 120.414 119.800 0.232 0.000 2.329 97 Q HA 0.395 4.735 4.340 -0.000 0.000 0.208 97 Q C -0.607 175.481 176.000 0.147 0.000 0.934 97 Q CA -0.159 55.749 55.803 0.176 0.000 0.951 97 Q CB -0.084 28.747 28.738 0.154 0.000 1.017 97 Q HN 0.673 nan 8.270 nan 0.000 0.490 98 F N -0.142 119.878 119.950 0.117 0.000 2.470 98 F HA 0.280 4.807 4.527 -0.000 0.000 0.329 98 F C 0.491 176.361 175.800 0.115 0.000 1.072 98 F CA -1.063 57.025 58.000 0.146 0.000 0.989 98 F CB 1.368 40.421 39.000 0.089 0.000 1.193 98 F HN -0.035 nan 8.300 nan 0.000 0.481 99 D N 0.544 121.098 120.400 0.258 0.000 2.363 99 D HA 0.072 4.712 4.640 -0.000 0.000 0.240 99 D C 0.162 176.563 176.300 0.170 0.000 1.236 99 D CA 0.388 54.487 54.000 0.166 0.000 0.927 99 D CB 0.709 41.584 40.800 0.124 0.000 1.150 99 D HN 0.482 nan 8.370 nan 0.000 0.458 100 D N -1.059 119.408 120.400 0.111 0.000 2.349 100 D HA 0.046 4.686 4.640 -0.000 0.000 0.215 100 D C 0.527 176.877 176.300 0.083 0.000 1.016 100 D CA 0.547 54.602 54.000 0.091 0.000 0.870 100 D CB 0.375 41.215 40.800 0.067 0.000 0.917 100 D HN 0.188 nan 8.370 nan 0.000 0.524 101 T N -0.970 113.638 114.554 0.089 0.000 3.085 101 T HA 0.381 4.731 4.350 -0.000 0.000 0.264 101 T C 1.302 176.053 174.700 0.085 0.000 1.019 101 T CA 0.135 62.277 62.100 0.070 0.000 0.910 101 T CB 0.842 69.742 68.868 0.052 0.000 1.059 101 T HN 0.211 nan 8.240 nan 0.000 0.542 102 G N 2.182 111.073 108.800 0.151 0.000 2.171 102 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.238 102 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.238 102 G C -0.274 174.809 174.900 0.304 0.000 1.039 102 G CA -0.439 44.799 45.100 0.229 0.000 0.759 102 G HN 0.569 nan 8.290 nan 0.000 0.501 103 N N -0.916 117.940 118.700 0.260 0.000 2.525 103 N HA 0.900 5.639 4.740 -0.000 0.000 0.288 103 N C -0.534 175.077 175.510 0.168 0.000 1.242 103 N CA -0.553 52.610 53.050 0.188 0.000 0.905 103 N CB 1.358 39.867 38.487 0.035 0.000 1.258 103 N HN 0.647 nan 8.380 nan 0.000 0.551 104 F N -2.245 117.572 119.950 -0.222 0.000 2.690 104 F HA 0.515 5.042 4.527 -0.000 0.000 0.311 104 F C -1.363 174.345 175.800 -0.154 0.000 1.111 104 F CA -0.935 56.816 58.000 -0.416 0.000 1.003 104 F CB 1.203 39.473 39.000 -1.217 0.000 1.283 104 F HN 0.288 nan 8.300 nan 0.000 0.442 105 S N 3.387 118.994 115.700 -0.155 0.000 2.502 105 S HA 0.879 5.349 4.470 -0.000 0.000 0.304 105 S C -1.199 173.442 174.600 0.069 0.000 1.097 105 S CA -0.514 57.585 58.200 -0.169 0.000 1.045 105 S CB 0.869 63.981 63.200 -0.148 0.000 1.019 105 S HN 0.953 nan 8.310 nan 0.000 0.481 106 F N 1.762 121.685 119.950 -0.046 0.000 2.629 106 F HA 0.984 5.511 4.527 -0.000 0.000 0.316 106 F C 0.207 176.026 175.800 0.032 0.000 1.081 106 F CA -0.192 57.830 58.000 0.036 0.000 0.954 106 F CB 0.902 39.969 39.000 0.111 0.000 1.337 106 F HN 1.019 nan 8.300 nan 0.000 0.474 129 D N 4.176 124.519 120.400 -0.096 0.000 2.181 129 D HA 0.609 5.248 4.640 -0.000 0.000 0.248 129 D C -0.792 175.385 176.300 -0.204 0.000 1.020 129 D CA -0.218 53.710 54.000 -0.120 0.000 0.891 129 D CB 3.037 43.830 40.800 -0.012 0.000 1.187 129 D HN 0.237 nan 8.370 nan 0.000 0.443 130 V N 1.930 121.594 119.914 -0.416 0.000 2.462 130 V HA 0.215 4.335 4.120 -0.000 0.000 0.288 130 V C -0.258 175.463 176.094 -0.621 0.000 1.020 130 V CA -0.593 61.392 62.300 -0.524 0.000 0.857 130 V CB 1.729 33.148 31.823 -0.675 0.000 1.013 130 V HN 0.565 nan 8.190 nan 0.000 0.431 131 T N 3.173 117.490 114.554 -0.395 0.000 2.902 131 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 131 T C -0.348 174.131 174.700 -0.369 0.000 1.009 131 T CA -0.702 61.165 62.100 -0.389 0.000 1.051 131 T CB 2.205 70.915 68.868 -0.265 0.000 0.999 131 T HN 0.264 nan 8.240 nan 0.000 0.474 132 V N 2.834 122.443 119.914 -0.509 0.000 2.376 132 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 132 V C -0.004 175.964 176.094 -0.210 0.000 1.015 132 V CA -0.966 61.123 62.300 -0.352 0.000 0.834 132 V CB 1.231 32.784 31.823 -0.451 0.000 1.001 132 V HN 0.938 nan 8.190 nan 0.000 0.428 133 N N 4.959 123.589 118.700 -0.117 0.000 2.419 133 N HA 0.608 5.348 4.740 -0.000 0.000 0.264 133 N C -1.177 174.295 175.510 -0.065 0.000 1.031 133 N CA -0.517 52.478 53.050 -0.091 0.000 0.951 133 N CB 0.847 39.267 38.487 -0.112 0.000 1.101 133 N HN 0.575 nan 8.380 nan 0.000 0.488 134 L N 3.384 124.584 121.223 -0.039 0.000 2.346 134 L HA 0.751 5.090 4.340 -0.000 0.000 0.274 134 L C -0.360 176.408 176.870 -0.169 0.000 1.007 134 L CA -0.786 54.021 54.840 -0.056 0.000 0.818 134 L CB 1.829 43.937 42.059 0.082 0.000 1.284 134 L HN 0.278 nan 8.230 nan 0.000 0.424 135 V N 2.139 121.908 119.914 -0.242 0.000 3.258 135 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 135 V C -1.504 174.448 176.094 -0.237 0.000 1.489 135 V CA -0.756 61.375 62.300 -0.281 0.000 1.062 135 V CB 2.939 34.442 31.823 -0.533 0.000 1.116 135 V HN 0.880 nan 8.190 nan 0.000 0.464 136 R N 2.155 122.542 120.500 -0.188 0.000 2.668 136 R HA 0.573 4.913 4.340 -0.000 0.000 0.279 136 R C -2.174 174.128 176.300 0.003 0.000 0.976 136 R CA -1.518 54.490 56.100 -0.153 0.000 0.978 136 R CB 0.529 30.658 30.300 -0.284 0.000 1.133 136 R HN 0.425 nan 8.270 nan 0.000 0.484 137 P HA -0.288 nan 4.420 nan 0.000 0.233 137 P C 0.808 178.186 177.300 0.129 0.000 1.146 137 P CA 2.325 65.465 63.100 0.067 0.000 0.931 137 P CB -0.068 31.659 31.700 0.044 0.000 0.777 138 G N -3.254 105.682 108.800 0.226 0.000 3.678 138 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.287 138 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.287 138 G C 0.651 175.668 174.900 0.194 0.000 1.280 138 G CA -0.267 44.933 45.100 0.167 0.000 1.118 138 G HN 0.186 nan 8.290 nan 0.000 0.563 139 Y N 0.990 121.328 120.300 0.063 0.000 2.314 139 Y HA -0.040 4.510 4.550 -0.000 0.000 0.293 139 Y C 2.656 178.569 175.900 0.022 0.000 1.129 139 Y CA 1.068 59.194 58.100 0.043 0.000 1.201 139 Y CB 0.042 38.515 38.460 0.021 0.000 0.999 139 Y HN 0.321 nan 8.280 nan 0.000 0.541 140 R N -0.315 120.208 120.500 0.038 0.000 2.170 140 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 140 R C 1.763 178.000 176.300 -0.105 0.000 1.145 140 R CA 1.583 57.658 56.100 -0.041 0.000 0.984 140 R CB -0.527 29.776 30.300 0.004 0.000 0.869 140 R HN 0.301 nan 8.270 nan 0.000 0.455 141 V N 0.657 120.516 119.914 -0.093 0.000 2.568 141 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 141 V C 2.089 178.097 176.094 -0.143 0.000 1.072 141 V CA 1.966 64.210 62.300 -0.094 0.000 1.084 141 V CB -0.360 31.424 31.823 -0.066 0.000 0.676 141 V HN 0.568 nan 8.190 nan 0.000 0.469 142 A N -1.867 120.797 122.820 -0.260 0.000 2.348 142 A HA 0.168 4.488 4.320 -0.000 0.000 0.224 142 A C 1.836 179.247 177.584 -0.288 0.000 1.227 142 A CA 0.121 51.985 52.037 -0.288 0.000 0.885 142 A CB 0.088 18.850 19.000 -0.396 0.000 0.933 142 A HN 0.312 nan 8.150 nan 0.000 0.506 143 K N 0.303 120.545 120.400 -0.263 0.000 2.402 143 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 143 K C 0.601 177.147 176.600 -0.091 0.000 1.077 143 K CA 0.066 56.251 56.287 -0.170 0.000 1.051 143 K CB 0.500 32.909 32.500 -0.151 0.000 0.907 143 K HN 0.760 nan 8.250 nan 0.000 0.554 144 R N 0.361 120.811 120.500 -0.085 0.000 2.541 144 R HA 0.265 4.605 4.340 -0.000 0.000 0.263 144 R C 0.068 176.340 176.300 -0.047 0.000 1.112 144 R CA -0.469 55.599 56.100 -0.053 0.000 1.170 144 R CB 0.447 30.719 30.300 -0.046 0.000 1.167 144 R HN -0.315 nan 8.270 nan 0.000 0.582 145 D N 0.208 120.587 120.400 -0.035 0.000 2.144 145 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 145 D C -0.178 176.105 176.300 -0.029 0.000 0.970 145 D CA 1.254 55.236 54.000 -0.030 0.000 0.853 145 D CB 0.071 40.857 40.800 -0.023 0.000 1.007 145 D HN 0.383 nan 8.370 nan 0.000 0.469 146 K N 0.727 121.111 120.400 -0.026 0.000 2.298 146 K HA 0.481 4.801 4.320 -0.000 0.000 0.280 146 K C 0.493 177.076 176.600 -0.028 0.000 1.032 146 K CA 0.119 56.392 56.287 -0.024 0.000 0.958 146 K CB 1.175 33.663 32.500 -0.020 0.000 0.978 146 K HN 0.039 nan 8.250 nan 0.000 0.472 147 A N 1.538 124.343 122.820 -0.026 0.000 2.744 147 A HA -0.230 4.090 4.320 -0.000 0.000 0.300 147 A C 0.646 178.209 177.584 -0.035 0.000 1.512 147 A CA 1.041 53.062 52.037 -0.027 0.000 0.851 147 A CB -2.483 16.502 19.000 -0.025 0.000 0.987 147 A HN 0.873 nan 8.150 nan 0.000 0.507 148 S N -1.462 114.214 115.700 -0.041 0.000 2.572 148 S HA 0.534 5.004 4.470 -0.000 0.000 0.267 148 S C 0.168 174.737 174.600 -0.051 0.000 1.361 148 S CA 0.728 58.896 58.200 -0.055 0.000 1.009 148 S CB 0.982 64.145 63.200 -0.061 0.000 0.888 148 S HN 1.190 nan 8.310 nan 0.000 0.553 149 R N -0.489 119.973 120.500 -0.064 0.000 2.663 149 R HA 0.447 4.787 4.340 -0.000 0.000 0.267 149 R C -1.173 175.092 176.300 -0.058 0.000 1.038 149 R CA -0.211 55.858 56.100 -0.051 0.000 0.886 149 R CB 1.999 32.274 30.300 -0.041 0.000 1.249 149 R HN 0.803 nan 8.270 nan 0.000 0.463 150 S N 3.271 118.950 115.700 -0.036 0.000 2.548 150 S HA 0.318 4.788 4.470 -0.000 0.000 0.277 150 S C 0.311 174.911 174.600 0.001 0.000 1.315 150 S CA -0.636 57.550 58.200 -0.024 0.000 1.050 150 S CB 0.290 63.487 63.200 -0.005 0.000 0.918 150 S HN 0.377 nan 8.310 nan 0.000 0.497 151 I N 6.428 127.015 120.570 0.027 0.000 2.598 151 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 151 I C -1.847 174.328 176.117 0.095 0.000 1.140 151 I CA -2.171 59.183 61.300 0.090 0.000 1.420 151 I CB -0.327 37.786 38.000 0.188 0.000 1.387 151 I HN 0.471 nan 8.210 nan 0.000 0.553 152 P HA 0.034 nan 4.420 nan 0.000 0.266 152 P C 1.163 178.525 177.300 0.104 0.000 1.195 152 P CA 0.054 63.202 63.100 0.081 0.000 0.768 152 P CB 0.412 32.154 31.700 0.069 0.000 0.838 153 T N 0.469 115.068 114.554 0.075 0.000 2.737 153 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 153 T C 1.288 176.034 174.700 0.077 0.000 1.040 153 T CA 1.428 63.570 62.100 0.069 0.000 1.142 153 T CB -0.557 68.341 68.868 0.050 0.000 0.861 153 T HN 0.233 nan 8.240 nan 0.000 0.456 154 K N 0.662 121.114 120.400 0.086 0.000 2.057 154 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 154 K C 2.169 178.843 176.600 0.124 0.000 1.049 154 K CA 1.464 57.806 56.287 0.091 0.000 0.931 154 K CB -0.778 31.775 32.500 0.089 0.000 0.714 154 K HN 0.557 nan 8.250 nan 0.000 0.440 155 H N 0.644 119.740 119.070 0.043 0.000 2.547 155 H HA 0.163 4.719 4.556 -0.000 0.000 0.266 155 H C -0.073 175.287 175.328 0.053 0.000 0.988 155 H CA -0.010 56.067 56.048 0.049 0.000 1.147 155 H CB 0.235 30.027 29.762 0.050 0.000 1.365 155 H HN -0.083 nan 8.280 nan 0.000 0.589 156 R N 0.209 120.739 120.500 0.049 0.000 2.649 156 R HA 0.158 4.498 4.340 -0.000 0.000 0.270 156 R C -0.614 175.664 176.300 -0.036 0.000 1.105 156 R CA -0.860 55.251 56.100 0.018 0.000 1.193 156 R CB 0.561 30.894 30.300 0.055 0.000 1.120 156 R HN 0.154 nan 8.270 nan 0.000 0.561 157 L N 2.014 123.218 121.223 -0.031 0.000 2.282 157 L HA 0.288 4.628 4.340 -0.000 0.000 0.288 157 L C -0.647 176.232 176.870 0.016 0.000 1.033 157 L CA -0.239 54.583 54.840 -0.031 0.000 0.807 157 L CB 0.892 42.922 42.059 -0.049 0.000 1.209 157 L HN 0.434 nan 8.230 nan 0.000 0.423 158 N N 5.511 124.221 118.700 0.018 0.000 2.463 158 N HA 0.403 5.143 4.740 -0.000 0.000 0.270 158 N C -1.973 173.565 175.510 0.046 0.000 1.205 158 N CA -1.220 51.849 53.050 0.032 0.000 0.974 158 N CB 0.462 38.960 38.487 0.019 0.000 1.197 158 N HN 0.378 nan 8.380 nan 0.000 0.504 159 P HA -0.193 nan 4.420 nan 0.000 0.215 159 P C 0.599 177.860 177.300 -0.065 0.000 1.157 159 P CA 1.639 64.772 63.100 0.055 0.000 0.874 159 P CB 0.140 31.875 31.700 0.059 0.000 0.790 160 A N 0.236 123.020 122.820 -0.060 0.000 1.845 160 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 160 A C 1.979 179.527 177.584 -0.060 0.000 1.195 160 A CA 2.085 54.069 52.037 -0.088 0.000 0.616 160 A CB -1.616 17.353 19.000 -0.052 0.000 0.832 160 A HN 0.120 nan 8.150 nan 0.000 0.443 161 D N 0.116 120.508 120.400 -0.014 0.000 2.357 161 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 161 D C 1.901 178.229 176.300 0.047 0.000 0.973 161 D CA 1.249 55.258 54.000 0.015 0.000 0.912 161 D CB -0.152 40.656 40.800 0.013 0.000 0.900 161 D HN 0.495 nan 8.370 nan 0.000 0.501 162 A N 0.458 123.302 122.820 0.039 0.000 1.871 162 A HA -0.020 4.300 4.320 -0.000 0.000 0.211 162 A C 2.513 180.136 177.584 0.065 0.000 1.207 162 A CA 0.377 52.487 52.037 0.123 0.000 0.620 162 A CB -0.586 18.537 19.000 0.204 0.000 0.860 162 A HN 0.097 nan 8.150 nan 0.000 0.450 163 V N 0.608 120.410 119.914 -0.187 0.000 2.317 163 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 163 V C 3.037 179.052 176.094 -0.132 0.000 1.065 163 V CA 2.177 64.278 62.300 -0.332 0.000 1.049 163 V CB -1.466 30.081 31.823 -0.461 0.000 0.651 163 V HN 0.613 nan 8.190 nan 0.000 0.450 164 A N -0.041 122.745 122.820 -0.057 0.000 1.841 164 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 164 A C 2.109 179.720 177.584 0.046 0.000 1.199 164 A CA 2.281 54.315 52.037 -0.005 0.000 0.621 164 A CB -0.902 18.114 19.000 0.026 0.000 0.835 164 A HN 0.521 nan 8.150 nan 0.000 0.445 165 F N 0.907 120.849 119.950 -0.013 0.000 2.043 165 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 165 F C 2.041 177.860 175.800 0.032 0.000 1.118 165 F CA 2.140 60.151 58.000 0.019 0.000 1.202 165 F CB -0.479 38.543 39.000 0.036 0.000 0.965 165 F HN 0.231 nan 8.300 nan 0.000 0.482 166 I N 0.097 120.575 120.570 -0.154 0.000 2.163 166 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 166 I C 2.499 178.504 176.117 -0.186 0.000 1.081 166 I CA 1.824 62.980 61.300 -0.239 0.000 1.353 166 I CB -0.915 37.081 38.000 -0.008 0.000 1.054 166 I HN 0.258 nan 8.210 nan 0.000 0.407 167 E N 0.799 120.921 120.200 -0.130 0.000 2.187 167 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 167 E C 1.743 178.281 176.600 -0.103 0.000 1.004 167 E CA 1.438 57.772 56.400 -0.111 0.000 0.813 167 E CB -0.032 29.601 29.700 -0.111 0.000 0.736 167 E HN 0.291 nan 8.360 nan 0.000 0.468 168 S N -0.255 115.371 115.700 -0.124 0.000 2.859 168 S HA 0.034 4.504 4.470 -0.000 0.000 0.245 168 S C -0.540 173.986 174.600 -0.123 0.000 1.008 168 S CA 0.204 58.339 58.200 -0.108 0.000 1.089 168 S CB -0.112 63.040 63.200 -0.081 0.000 0.798 168 S HN 0.159 nan 8.310 nan 0.000 0.477 169 T N 2.076 116.580 114.554 -0.083 0.000 3.686 169 T HA 0.249 4.599 4.350 -0.000 0.000 0.248 169 T C -1.449 173.438 174.700 0.310 0.000 1.090 169 T CA -0.437 61.706 62.100 0.071 0.000 1.659 169 T CB -0.213 68.550 68.868 -0.175 0.000 0.780 169 T HN 0.298 nan 8.240 nan 0.000 0.632 170 Y N 0.866 121.105 120.300 -0.101 0.000 3.535 170 Y HA -0.155 4.395 4.550 -0.000 0.000 0.220 170 Y C 0.398 176.251 175.900 -0.078 0.000 1.477 170 Y CA 0.569 58.623 58.100 -0.077 0.000 1.658 170 Y CB -2.219 36.203 38.460 -0.063 0.000 1.552 170 Y HN 0.896 nan 8.280 nan 0.000 0.596 171 D N -3.462 116.941 120.400 0.004 0.000 3.547 171 D HA 0.649 5.289 4.640 -0.000 0.000 0.364 171 D C -1.460 174.806 176.300 -0.055 0.000 1.541 171 D CA -0.469 53.515 54.000 -0.027 0.000 0.860 171 D CB 0.871 41.652 40.800 -0.031 0.000 1.458 171 D HN 0.000 nan 8.370 nan 0.000 0.531 172 V N 0.355 120.232 119.914 -0.062 0.000 3.049 172 V HA 0.434 4.554 4.120 -0.000 0.000 0.309 172 V C 0.656 176.703 176.094 -0.078 0.000 1.148 172 V CA -0.438 61.821 62.300 -0.069 0.000 0.990 172 V CB 1.473 33.261 31.823 -0.057 0.000 1.039 172 V HN 0.847 nan 8.190 nan 0.000 0.430 173 E N 2.430 122.575 120.200 -0.092 0.000 4.456 173 E HA 0.037 4.387 4.350 -0.000 0.000 0.581 173 E C 0.505 177.063 176.600 -0.070 0.000 0.549 173 E CA -0.201 56.132 56.400 -0.112 0.000 3.939 173 E CB -0.317 29.299 29.700 -0.140 0.000 2.250 173 E HN 0.273 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.874 119.914 -0.066 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556