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 1q86_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 0.000 175.864 175.800 0.107 0.000 0.967 10 F CA 0.000 58.065 58.000 0.108 0.000 1.383 10 F CB 0.000 39.072 39.000 0.119 0.000 1.145 11 H N 2.348 120.613 119.070 -1.341 0.000 2.214 11 H HA 0.239 4.795 4.556 -0.000 0.000 0.368 11 H C 1.207 176.316 175.328 -0.365 0.000 2.080 11 H CA 1.055 56.641 56.048 -0.770 0.000 1.389 11 H CB 0.001 29.170 29.762 -0.988 0.000 1.590 11 H HN 0.764 nan 8.280 nan 0.000 0.516 12 E N -1.888 118.002 120.200 -0.516 0.000 5.052 12 E HA -0.225 4.125 4.350 -0.000 0.000 0.167 12 E C 0.827 177.303 176.600 -0.206 0.000 1.146 12 E CA 1.605 57.756 56.400 -0.415 0.000 2.262 12 E CB -0.834 28.479 29.700 -0.644 0.000 1.785 12 E HN 0.553 nan 8.360 nan 0.000 0.455 13 M N -0.134 119.361 119.600 -0.176 0.000 2.475 13 M HA 0.235 4.715 4.480 -0.000 0.000 0.261 13 M C 1.169 177.494 176.300 0.041 0.000 1.177 13 M CA 0.491 55.763 55.300 -0.047 0.000 0.979 13 M CB 0.534 33.118 32.600 -0.026 0.000 1.482 13 M HN 0.126 nan 8.290 nan 0.000 0.484 14 R N 0.471 120.968 120.500 -0.006 0.000 2.635 14 R HA 0.143 4.483 4.340 -0.000 0.000 0.241 14 R C 0.029 176.300 176.300 -0.048 0.000 0.941 14 R CA 0.163 56.275 56.100 0.020 0.000 1.014 14 R CB 0.903 31.265 30.300 0.104 0.000 1.517 14 R HN 0.536 nan 8.270 nan 0.000 0.594 15 E N 3.204 123.373 120.200 -0.052 0.000 2.324 15 E HA 0.234 4.583 4.350 -0.000 0.000 0.271 15 E C -2.355 174.130 176.600 -0.192 0.000 1.028 15 E CA -1.978 54.382 56.400 -0.068 0.000 0.890 15 E CB 0.300 29.997 29.700 -0.004 0.000 1.004 15 E HN -0.166 nan 8.360 nan 0.000 0.431 16 P HA -0.134 nan 4.420 nan 0.000 0.272 16 P C -0.725 176.063 177.300 -0.853 0.000 1.225 16 P CA 0.434 63.142 63.100 -0.653 0.000 0.800 16 P CB 0.348 31.510 31.700 -0.897 0.000 0.894 17 R N -0.548 119.491 120.500 -0.769 0.000 2.687 17 R HA 0.472 4.811 4.340 -0.000 0.000 0.265 17 R C -1.594 174.587 176.300 -0.197 0.000 1.048 17 R CA -0.839 55.015 56.100 -0.409 0.000 0.884 17 R CB 0.431 30.623 30.300 -0.180 0.000 1.258 17 R HN 0.189 nan 8.270 nan 0.000 0.469 18 I N 1.788 122.376 120.570 0.029 0.000 2.352 18 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 18 I C -0.067 176.055 176.117 0.008 0.000 1.036 18 I CA -0.065 61.280 61.300 0.075 0.000 1.336 18 I CB 1.349 39.453 38.000 0.173 0.000 1.407 18 I HN 0.586 nan 8.210 nan 0.000 0.497 19 E N 9.300 129.476 120.200 -0.040 0.000 2.141 19 E HA 0.246 4.596 4.350 -0.000 0.000 0.259 19 E C -0.949 175.624 176.600 -0.045 0.000 0.883 19 E CA -0.700 55.667 56.400 -0.054 0.000 0.744 19 E CB 0.848 30.477 29.700 -0.119 0.000 1.150 19 E HN 0.597 nan 8.360 nan 0.000 0.420 20 K N -0.095 120.289 120.400 -0.026 0.000 7.559 20 K HA -0.150 4.170 4.320 -0.000 0.000 0.589 20 K C -1.797 174.769 176.600 -0.056 0.000 2.590 20 K CA 0.397 56.660 56.287 -0.041 0.000 2.018 20 K CB -0.906 31.567 32.500 -0.045 0.000 2.068 20 K HN 0.169 nan 8.250 nan 0.000 0.260 21 V N 3.217 123.083 119.914 -0.080 0.000 2.419 21 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 21 V C -0.324 175.662 176.094 -0.180 0.000 1.017 21 V CA -0.926 61.310 62.300 -0.108 0.000 0.844 21 V CB 1.718 33.515 31.823 -0.043 0.000 1.011 21 V HN 0.545 nan 8.190 nan 0.000 0.429 22 V N 5.843 125.654 119.914 -0.172 0.000 2.408 22 V HA 0.323 4.443 4.120 -0.000 0.000 0.267 22 V C 0.244 176.224 176.094 -0.190 0.000 1.047 22 V CA -0.415 61.783 62.300 -0.171 0.000 0.937 22 V CB 1.523 33.264 31.823 -0.136 0.000 0.999 22 V HN 0.727 nan 8.190 nan 0.000 0.472 23 V N 3.582 123.367 119.914 -0.216 0.000 2.334 23 V HA 0.640 4.760 4.120 -0.000 0.000 0.281 23 V C -0.327 175.724 176.094 -0.072 0.000 1.016 23 V CA -0.299 61.885 62.300 -0.194 0.000 0.832 23 V CB 1.068 32.683 31.823 -0.347 0.000 0.999 23 V HN 0.989 nan 8.190 nan 0.000 0.439 24 H N 5.974 124.956 119.070 -0.147 0.000 2.768 24 H HA 0.637 5.193 4.556 -0.000 0.000 0.371 24 H C -1.728 173.545 175.328 -0.092 0.000 1.151 24 H CA -1.534 54.447 56.048 -0.112 0.000 1.165 24 H CB 2.367 32.066 29.762 -0.104 0.000 1.722 24 H HN 0.697 nan 8.280 nan 0.000 0.543 25 M N 3.394 122.521 119.600 -0.788 0.000 2.060 25 M HA 0.246 4.726 4.480 -0.000 0.000 0.342 25 M C 0.521 176.323 176.300 -0.831 0.000 1.031 25 M CA -0.738 54.161 55.300 -0.669 0.000 0.981 25 M CB 1.574 33.993 32.600 -0.302 0.000 1.376 25 M HN 0.831 nan 8.290 nan 0.000 0.397 26 G N 5.193 113.486 108.800 -0.846 0.000 2.821 26 G HA2 0.373 4.333 3.960 -0.000 0.000 0.289 26 G HA3 0.373 4.333 3.960 -0.000 0.000 0.289 26 G C 0.173 174.973 174.900 -0.166 0.000 0.771 26 G CA -0.255 44.696 45.100 -0.248 0.000 1.908 26 G HN 0.652 nan 8.290 nan 0.000 0.539 27 I N 0.581 121.032 120.570 -0.199 0.000 3.468 27 I HA 0.402 4.572 4.170 -0.000 0.000 0.276 27 I C 1.538 177.479 176.117 -0.292 0.000 1.182 27 I CA -0.589 60.560 61.300 -0.251 0.000 0.881 27 I CB 1.124 38.956 38.000 -0.278 0.000 1.609 27 I HN 0.306 nan 8.210 nan 0.000 0.780 28 G N -0.110 108.354 108.800 -0.561 0.000 3.774 28 G HA2 0.448 4.408 3.960 -0.000 0.000 0.287 28 G HA3 0.448 4.408 3.960 -0.000 0.000 0.287 28 G C -0.409 174.242 174.900 -0.415 0.000 1.030 28 G CA 0.096 44.948 45.100 -0.413 0.000 0.824 28 G HN 0.849 nan 8.290 nan 0.000 0.518 36 N N 0.367 119.073 118.700 0.010 0.000 2.484 36 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 36 N C 1.384 176.891 175.510 -0.004 0.000 1.033 36 N CA 2.071 55.123 53.050 0.002 0.000 0.906 36 N CB -0.498 37.992 38.487 0.006 0.000 0.947 36 N HN 1.062 nan 8.380 nan 0.000 0.448 37 A N 0.908 123.722 122.820 -0.010 0.000 2.014 37 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 37 A C 2.112 179.679 177.584 -0.029 0.000 1.163 37 A CA 0.947 52.969 52.037 -0.024 0.000 0.652 37 A CB -0.488 18.486 19.000 -0.045 0.000 0.808 37 A HN 0.408 nan 8.150 nan 0.000 0.449 38 E N 0.426 120.609 120.200 -0.027 0.000 2.086 38 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 38 E C 1.395 177.982 176.600 -0.021 0.000 1.012 38 E CA 1.443 57.827 56.400 -0.027 0.000 0.812 38 E CB -0.325 29.362 29.700 -0.022 0.000 0.743 38 E HN 0.595 nan 8.360 nan 0.000 0.453 39 D N 0.727 121.119 120.400 -0.014 0.000 2.154 39 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 39 D C 2.197 178.495 176.300 -0.004 0.000 1.003 39 D CA 1.888 55.883 54.000 -0.008 0.000 0.849 39 D CB -0.479 40.319 40.800 -0.005 0.000 0.942 39 D HN 0.415 nan 8.370 nan 0.000 0.446 40 I N -1.466 119.101 120.570 -0.004 0.000 2.394 40 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 40 I C 2.501 178.624 176.117 0.009 0.000 1.136 40 I CA 0.913 62.216 61.300 0.005 0.000 1.425 40 I CB -0.487 37.515 38.000 0.003 0.000 1.079 40 I HN -0.068 nan 8.210 nan 0.000 0.425 41 L N 1.650 122.868 121.223 -0.010 0.000 2.056 41 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 41 L C 2.870 179.729 176.870 -0.018 0.000 1.078 41 L CA 1.576 56.403 54.840 -0.021 0.000 0.749 41 L CB -1.006 41.022 42.059 -0.051 0.000 0.901 41 L HN 0.424 nan 8.230 nan 0.000 0.433 42 G N -0.305 108.486 108.800 -0.016 0.000 2.446 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 42 G C 1.398 176.302 174.900 0.006 0.000 1.168 42 G CA 0.737 45.830 45.100 -0.012 0.000 0.771 42 G HN 0.425 nan 8.290 nan 0.000 0.551 43 E N -0.255 119.955 120.200 0.016 0.000 2.107 43 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 43 E C 2.356 178.991 176.600 0.059 0.000 0.982 43 E CA 0.342 56.761 56.400 0.030 0.000 0.809 43 E CB -0.094 29.621 29.700 0.025 0.000 0.756 43 E HN 0.480 nan 8.360 nan 0.000 0.459 44 I N 1.401 122.019 120.570 0.080 0.000 2.493 44 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 44 I C 2.187 178.460 176.117 0.261 0.000 1.160 44 I CA 1.512 62.912 61.300 0.167 0.000 1.445 44 I CB -0.005 38.115 38.000 0.201 0.000 1.086 44 I HN 0.228 nan 8.210 nan 0.000 0.433 45 T N -3.155 111.463 114.554 0.107 0.000 3.082 45 T HA 0.365 4.715 4.350 -0.000 0.000 0.235 45 T C 1.427 176.153 174.700 0.043 0.000 0.991 45 T CA 0.636 62.752 62.100 0.027 0.000 1.220 45 T CB 0.419 69.186 68.868 -0.167 0.000 0.909 45 T HN 0.339 nan 8.240 nan 0.000 0.424 46 G N 1.261 110.067 108.800 0.010 0.000 2.370 46 G HA2 0.056 4.016 3.960 -0.000 0.000 0.174 46 G HA3 0.056 4.016 3.960 -0.000 0.000 0.174 46 G C -0.225 174.671 174.900 -0.006 0.000 1.002 46 G CA 0.055 45.163 45.100 0.013 0.000 0.730 46 G HN 1.010 nan 8.290 nan 0.000 0.497 47 Q N -0.289 119.497 119.800 -0.024 0.000 2.482 47 Q HA 0.753 5.093 4.340 -0.000 0.000 0.286 47 Q C -0.088 175.892 176.000 -0.033 0.000 1.007 47 Q CA -1.272 54.514 55.803 -0.027 0.000 0.801 47 Q CB 1.000 29.718 28.738 -0.033 0.000 1.455 47 Q HN 0.161 nan 8.270 nan 0.000 0.398 48 M N 1.889 121.473 119.600 -0.027 0.000 2.235 48 M HA 0.135 4.615 4.480 -0.000 0.000 0.336 48 M C -2.030 174.249 176.300 -0.036 0.000 1.146 48 M CA -0.588 54.696 55.300 -0.027 0.000 1.018 48 M CB -0.305 32.282 32.600 -0.021 0.000 1.694 48 M HN 0.516 nan 8.290 nan 0.000 0.451 49 P HA 0.481 nan 4.420 nan 0.000 0.284 49 P C -1.234 176.049 177.300 -0.029 0.000 1.287 49 P CA -0.658 62.419 63.100 -0.038 0.000 0.824 49 P CB 0.984 32.661 31.700 -0.038 0.000 1.180 50 V N 1.565 121.463 119.914 -0.026 0.000 2.604 50 V HA 0.338 4.458 4.120 -0.000 0.000 0.305 50 V C 0.380 176.468 176.094 -0.011 0.000 1.043 50 V CA -0.892 61.396 62.300 -0.019 0.000 0.888 50 V CB 1.705 33.516 31.823 -0.021 0.000 0.995 50 V HN 0.468 nan 8.190 nan 0.000 0.429 51 R N 2.220 122.713 120.500 -0.010 0.000 2.811 51 R HA 0.222 4.562 4.340 -0.000 0.000 0.265 51 R C -0.129 176.171 176.300 0.000 0.000 1.026 51 R CA 0.165 56.261 56.100 -0.007 0.000 1.142 51 R CB 0.065 30.359 30.300 -0.009 0.000 1.027 51 R HN 0.674 nan 8.270 nan 0.000 0.465 52 T N 3.226 117.784 114.554 0.006 0.000 3.068 52 T HA 0.227 4.577 4.350 -0.000 0.000 0.364 52 T C -0.028 174.673 174.700 0.003 0.000 1.161 52 T CA -0.637 61.471 62.100 0.013 0.000 1.155 52 T CB 0.808 69.708 68.868 0.053 0.000 1.060 52 T HN 0.232 nan 8.240 nan 0.000 0.513 53 K N 1.586 121.983 120.400 -0.004 0.000 2.187 53 K HA 0.708 5.028 4.320 -0.000 0.000 0.247 53 K C 0.199 176.795 176.600 -0.006 0.000 1.019 53 K CA -0.543 55.740 56.287 -0.006 0.000 0.893 53 K CB 0.600 33.095 32.500 -0.008 0.000 1.025 53 K HN 0.561 nan 8.250 nan 0.000 0.500 54 A N 1.308 124.125 122.820 -0.005 0.000 2.430 54 A HA 0.511 4.831 4.320 -0.000 0.000 0.300 54 A C -1.114 176.468 177.584 -0.002 0.000 1.124 54 A CA -0.831 51.204 52.037 -0.004 0.000 0.766 54 A CB 1.150 20.149 19.000 -0.001 0.000 1.328 54 A HN 0.608 nan 8.150 nan 0.000 0.424 55 K N 0.752 121.150 120.400 -0.002 0.000 2.208 55 K HA 0.722 5.042 4.320 -0.000 0.000 0.247 55 K C -0.976 175.627 176.600 0.005 0.000 0.953 55 K CA -0.677 55.610 56.287 -0.000 0.000 0.837 55 K CB 1.572 34.069 32.500 -0.004 0.000 1.131 55 K HN 0.771 nan 8.250 nan 0.000 0.431 56 R N -0.086 120.418 120.500 0.008 0.000 1.008 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.429 56 R C -0.993 175.319 176.300 0.020 0.000 1.364 56 R CA 0.244 56.352 56.100 0.012 0.000 1.225 56 R CB -0.985 29.322 30.300 0.010 0.000 3.501 56 R HN 0.672 nan 8.270 nan 0.000 0.510 57 T N 2.630 117.198 114.554 0.024 0.000 2.856 57 T HA 0.562 4.912 4.350 -0.000 0.000 0.292 57 T C -0.056 174.666 174.700 0.038 0.000 0.980 57 T CA -0.448 61.674 62.100 0.037 0.000 1.091 57 T CB 1.195 70.085 68.868 0.037 0.000 0.936 57 T HN 0.294 nan 8.240 nan 0.000 0.503 58 V N 1.645 121.590 119.914 0.053 0.000 3.159 58 V HA 0.530 4.650 4.120 -0.000 0.000 0.308 58 V C 1.413 177.547 176.094 0.065 0.000 1.190 58 V CA -0.849 61.480 62.300 0.049 0.000 1.037 58 V CB 1.962 33.810 31.823 0.041 0.000 1.060 58 V HN 0.901 nan 8.190 nan 0.000 0.437 59 G N 0.508 109.335 108.800 0.045 0.000 2.450 59 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 59 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 59 G C 0.645 175.585 174.900 0.067 0.000 1.130 59 G CA 0.908 46.030 45.100 0.037 0.000 0.760 59 G HN 0.944 nan 8.290 nan 0.000 0.557 60 E N -0.026 120.225 120.200 0.085 0.000 3.079 60 E HA 0.114 4.464 4.350 -0.000 0.000 0.267 60 E C 0.259 176.990 176.600 0.218 0.000 1.509 60 E CA -0.775 55.695 56.400 0.117 0.000 1.630 60 E CB -1.231 28.519 29.700 0.083 0.000 1.373 60 E HN 0.424 nan 8.360 nan 0.000 0.439 61 F N 1.045 121.008 119.950 0.023 0.000 3.054 61 F HA -0.283 4.244 4.527 -0.000 0.000 0.264 61 F C -0.252 175.565 175.800 0.028 0.000 0.956 61 F CA 0.312 58.326 58.000 0.024 0.000 0.882 61 F CB -0.302 38.714 39.000 0.027 0.000 0.841 61 F HN 0.302 nan 8.300 nan 0.000 0.720 62 D N 1.519 122.055 120.400 0.226 0.000 2.551 62 D HA 0.252 4.892 4.640 -0.000 0.000 0.294 62 D C 0.923 177.282 176.300 0.098 0.000 1.201 62 D CA -0.230 53.833 54.000 0.106 0.000 0.941 62 D CB -0.155 40.686 40.800 0.069 0.000 0.995 62 D HN 0.438 nan 8.370 nan 0.000 0.502 63 I N -1.283 119.358 120.570 0.120 0.000 3.462 63 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 63 I C 1.107 177.257 176.117 0.054 0.000 1.236 63 I CA -0.481 60.875 61.300 0.094 0.000 1.418 63 I CB 0.052 38.130 38.000 0.131 0.000 1.102 63 I HN -0.077 nan 8.210 nan 0.000 0.441 64 R N 2.980 123.500 120.500 0.034 0.000 2.458 64 R HA -0.060 4.280 4.340 -0.000 0.000 0.303 64 R C 1.180 177.486 176.300 0.009 0.000 1.013 64 R CA 0.338 56.445 56.100 0.011 0.000 1.026 64 R CB 0.586 30.877 30.300 -0.015 0.000 0.948 64 R HN 0.467 nan 8.270 nan 0.000 0.417 65 E N 3.288 123.493 120.200 0.009 0.000 1.998 65 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 65 E C 0.268 176.868 176.600 -0.000 0.000 0.994 65 E CA 1.174 57.577 56.400 0.006 0.000 0.835 65 E CB -0.250 29.453 29.700 0.005 0.000 0.786 65 E HN 0.761 nan 8.360 nan 0.000 0.467 66 G N 1.284 110.083 108.800 -0.002 0.000 2.356 66 G HA2 0.310 4.270 3.960 -0.000 0.000 0.273 66 G HA3 0.310 4.270 3.960 -0.000 0.000 0.273 66 G C -1.246 173.649 174.900 -0.008 0.000 1.213 66 G CA 0.203 45.300 45.100 -0.005 0.000 0.955 66 G HN 0.471 nan 8.290 nan 0.000 0.454 67 D N 1.466 121.860 120.400 -0.009 0.000 2.711 67 D HA 0.193 4.833 4.640 -0.000 0.000 0.204 67 D C -3.276 173.018 176.300 -0.010 0.000 1.257 67 D CA -1.624 52.369 54.000 -0.012 0.000 0.808 67 D CB 0.822 41.612 40.800 -0.017 0.000 1.780 67 D HN 0.095 nan 8.370 nan 0.000 0.537 68 P HA 0.250 nan 4.420 nan 0.000 0.263 68 P C 0.155 177.450 177.300 -0.009 0.000 1.195 68 P CA 0.084 63.179 63.100 -0.007 0.000 0.762 68 P CB 0.449 32.146 31.700 -0.005 0.000 0.799 69 I N 2.539 123.099 120.570 -0.017 0.000 3.578 69 I HA 0.391 4.561 4.170 -0.000 0.000 0.321 69 I C 0.574 176.659 176.117 -0.053 0.000 1.510 69 I CA -0.137 61.138 61.300 -0.043 0.000 1.002 69 I CB 0.589 38.570 38.000 -0.031 0.000 1.427 69 I HN 0.551 nan 8.210 nan 0.000 0.575 70 G N 1.388 110.162 108.800 -0.043 0.000 2.351 70 G HA2 0.485 4.445 3.960 -0.000 0.000 0.353 70 G HA3 0.485 4.445 3.960 -0.000 0.000 0.353 70 G C -1.781 173.110 174.900 -0.015 0.000 1.358 70 G CA -0.127 44.937 45.100 -0.060 0.000 0.995 70 G HN 0.339 nan 8.290 nan 0.000 0.611 71 A N -0.241 122.559 122.820 -0.034 0.000 2.530 71 A HA 1.065 5.385 4.320 -0.000 0.000 0.288 71 A C -0.249 177.359 177.584 0.041 0.000 1.172 71 A CA 0.262 52.299 52.037 -0.000 0.000 0.733 71 A CB 2.085 21.065 19.000 -0.032 0.000 1.320 71 A HN 1.885 nan 8.150 nan 0.000 0.419 72 K N -1.121 119.296 120.400 0.027 0.000 2.548 72 K HA 0.796 5.116 4.320 -0.000 0.000 0.282 72 K C -1.953 174.623 176.600 -0.039 0.000 1.006 72 K CA -0.787 55.517 56.287 0.029 0.000 0.892 72 K CB 2.027 34.550 32.500 0.038 0.000 1.499 72 K HN 0.633 nan 8.250 nan 0.000 0.433 73 V N 0.955 120.822 119.914 -0.078 0.000 2.655 73 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 73 V C -0.967 175.044 176.094 -0.138 0.000 1.082 73 V CA -0.720 61.513 62.300 -0.112 0.000 0.899 73 V CB 1.834 33.567 31.823 -0.150 0.000 1.014 73 V HN 0.957 nan 8.190 nan 0.000 0.429 74 T N 3.367 117.856 114.554 -0.108 0.000 2.781 74 T HA 0.764 5.114 4.350 -0.000 0.000 0.305 74 T C -0.566 174.073 174.700 -0.101 0.000 1.001 74 T CA -0.430 61.608 62.100 -0.103 0.000 0.950 74 T CB 0.481 69.308 68.868 -0.069 0.000 0.955 74 T HN 0.381 nan 8.240 nan 0.000 0.471 75 L N 3.701 124.848 121.223 -0.127 0.000 2.309 75 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 75 L C 0.692 177.530 176.870 -0.053 0.000 1.036 75 L CA -0.938 53.842 54.840 -0.101 0.000 0.806 75 L CB 1.421 43.388 42.059 -0.154 0.000 1.220 75 L HN 0.537 nan 8.230 nan 0.000 0.429 76 R N 1.806 122.290 120.500 -0.027 0.000 2.807 76 R HA 0.453 4.793 4.340 -0.000 0.000 0.276 76 R C -0.823 175.483 176.300 0.010 0.000 0.979 76 R CA -0.850 55.246 56.100 -0.006 0.000 0.928 76 R CB 1.910 32.207 30.300 -0.005 0.000 1.191 76 R HN 0.708 nan 8.270 nan 0.000 0.471 77 D N 0.865 121.278 120.400 0.021 0.000 3.497 77 D HA -0.254 4.386 4.640 -0.000 0.000 0.178 77 D C 0.857 177.180 176.300 0.037 0.000 1.185 77 D CA 1.575 55.592 54.000 0.029 0.000 1.091 77 D CB -0.207 40.605 40.800 0.021 0.000 0.574 77 D HN 0.736 nan 8.370 nan 0.000 0.650 78 E N 0.017 120.236 120.200 0.032 0.000 2.085 78 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 78 E C 2.166 178.793 176.600 0.044 0.000 0.994 78 E CA 1.357 57.777 56.400 0.034 0.000 0.801 78 E CB -0.155 29.561 29.700 0.026 0.000 0.743 78 E HN 0.341 nan 8.360 nan 0.000 0.453 79 M N 0.330 119.952 119.600 0.036 0.000 2.195 79 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 79 M C 2.377 178.718 176.300 0.068 0.000 1.066 79 M CA 1.373 56.697 55.300 0.040 0.000 1.089 79 M CB -0.930 31.675 32.600 0.009 0.000 1.377 79 M HN 0.153 nan 8.290 nan 0.000 0.411 80 A N -0.190 122.667 122.820 0.061 0.000 1.898 80 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 80 A C 2.084 179.763 177.584 0.159 0.000 1.183 80 A CA 1.093 53.186 52.037 0.094 0.000 0.622 80 A CB -0.394 18.640 19.000 0.058 0.000 0.824 80 A HN 0.523 nan 8.150 nan 0.000 0.444 81 E N 0.119 120.382 120.200 0.105 0.000 2.006 81 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 81 E C 1.816 178.456 176.600 0.067 0.000 0.993 81 E CA 1.215 57.660 56.400 0.075 0.000 0.808 81 E CB -0.318 29.401 29.700 0.031 0.000 0.764 81 E HN 0.659 nan 8.360 nan 0.000 0.449 82 E N -0.056 120.181 120.200 0.061 0.000 2.301 82 E HA -0.232 4.118 4.350 -0.000 0.000 0.202 82 E C 1.685 178.339 176.600 0.090 0.000 1.017 82 E CA 0.942 57.372 56.400 0.050 0.000 0.831 82 E CB -0.169 29.563 29.700 0.054 0.000 0.742 82 E HN 0.222 nan 8.360 nan 0.000 0.491 83 F N 0.417 120.368 119.950 0.003 0.000 2.220 83 F HA 0.059 4.586 4.527 -0.000 0.000 0.290 83 F C 1.848 177.671 175.800 0.038 0.000 1.080 83 F CA 0.568 58.578 58.000 0.016 0.000 1.318 83 F CB -0.051 38.956 39.000 0.013 0.000 1.063 83 F HN -0.148 nan 8.300 nan 0.000 0.498 84 L N 0.421 121.716 121.223 0.118 0.000 2.191 84 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 84 L C 1.838 178.664 176.870 -0.073 0.000 1.103 84 L CA 1.053 55.923 54.840 0.050 0.000 0.769 84 L CB -0.714 41.446 42.059 0.169 0.000 0.908 84 L HN 0.264 nan 8.230 nan 0.000 0.438 85 Q N -0.594 119.148 119.800 -0.097 0.000 2.547 85 Q HA -0.090 4.250 4.340 -0.000 0.000 0.217 85 Q C 1.189 177.112 176.000 -0.129 0.000 0.978 85 Q CA 1.286 57.006 55.803 -0.139 0.000 0.962 85 Q CB -0.028 28.625 28.738 -0.142 0.000 0.990 85 Q HN 0.662 nan 8.270 nan 0.000 0.538 86 T N -6.433 108.019 114.554 -0.171 0.000 3.265 86 T HA 0.246 4.596 4.350 -0.000 0.000 0.263 86 T C 1.670 176.257 174.700 -0.189 0.000 0.862 86 T CA 0.234 62.233 62.100 -0.168 0.000 0.900 86 T CB -0.304 68.451 68.868 -0.187 0.000 1.260 86 T HN 0.117 nan 8.240 nan 0.000 0.547 87 A N 2.484 125.122 122.820 -0.303 0.000 1.832 87 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 87 A C 2.222 179.849 177.584 0.072 0.000 1.200 87 A CA 1.553 53.507 52.037 -0.138 0.000 0.610 87 A CB -1.195 17.684 19.000 -0.201 0.000 0.842 87 A HN 0.432 nan 8.150 nan 0.000 0.444 88 L N -0.338 120.884 121.223 -0.001 0.000 2.010 88 L HA -0.219 4.121 4.340 -0.000 0.000 0.219 88 L C -0.316 176.458 176.870 -0.159 0.000 1.077 88 L CA 2.166 56.892 54.840 -0.190 0.000 0.773 88 L CB -1.889 40.113 42.059 -0.094 0.000 0.892 88 L HN 0.245 nan 8.230 nan 0.000 0.436 89 P HA -0.192 nan 4.420 nan 0.000 0.217 89 P C 1.541 178.816 177.300 -0.042 0.000 1.148 89 P CA 1.418 64.486 63.100 -0.054 0.000 0.834 89 P CB -0.021 31.655 31.700 -0.040 0.000 0.783 90 L N -2.929 118.282 121.223 -0.020 0.000 2.612 90 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 90 L C 1.029 177.926 176.870 0.044 0.000 1.140 90 L CA -0.388 54.467 54.840 0.025 0.000 0.896 90 L CB -0.507 41.588 42.059 0.060 0.000 1.065 90 L HN -0.081 nan 8.230 nan 0.000 0.447 91 A N -0.075 122.714 122.820 -0.052 0.000 2.384 91 A HA 0.612 4.932 4.320 -0.000 0.000 0.312 91 A C 0.229 177.753 177.584 -0.099 0.000 1.113 91 A CA -0.479 51.503 52.037 -0.091 0.000 0.779 91 A CB 1.472 20.196 19.000 -0.461 0.000 1.307 91 A HN 0.218 nan 8.150 nan 0.000 0.436 92 E N 0.585 120.754 120.200 -0.051 0.000 2.629 92 E HA 0.235 4.585 4.350 -0.000 0.000 0.197 92 E C 0.020 176.603 176.600 -0.029 0.000 0.955 92 E CA -0.493 55.884 56.400 -0.037 0.000 1.191 92 E CB -0.354 29.343 29.700 -0.006 0.000 1.175 92 E HN 0.574 nan 8.360 nan 0.000 0.501 93 L N 1.422 122.651 121.223 0.010 0.000 2.550 93 L HA -0.077 4.263 4.340 -0.000 0.000 0.322 93 L C 0.208 177.115 176.870 0.062 0.000 1.324 93 L CA 0.702 55.571 54.840 0.048 0.000 0.835 93 L CB -0.139 41.974 42.059 0.091 0.000 1.040 93 L HN 0.398 nan 8.230 nan 0.000 0.585 94 A N -0.264 122.634 122.820 0.130 0.000 2.452 94 A HA 0.546 4.866 4.320 -0.000 0.000 0.294 94 A C -0.331 177.386 177.584 0.222 0.000 1.010 94 A CA -0.222 51.964 52.037 0.248 0.000 0.613 94 A CB 0.253 19.296 19.000 0.071 0.000 1.363 94 A HN 1.156 nan 8.150 nan 0.000 0.463 95 T N -1.655 113.019 114.554 0.200 0.000 0.541 95 T HA 0.249 4.599 4.350 -0.000 0.000 0.774 95 T C 1.344 176.163 174.700 0.198 0.000 0.992 95 T CA 1.812 63.974 62.100 0.102 0.000 4.077 95 T CB -1.887 66.976 68.868 -0.008 0.000 2.303 95 T HN 3.102 nan 8.240 nan 0.000 0.398 96 S N 0.367 116.165 115.700 0.163 0.000 1.980 96 S HA -0.494 3.976 4.470 -0.000 0.000 0.219 96 S C 1.294 176.006 174.600 0.186 0.000 1.055 96 S CA 2.240 60.525 58.200 0.142 0.000 1.668 96 S CB -1.924 61.334 63.200 0.097 0.000 2.236 96 S HN 1.795 nan 8.310 nan 0.000 0.569 97 Q N 0.543 120.483 119.800 0.233 0.000 2.431 97 Q HA 0.365 4.705 4.340 -0.000 0.000 0.210 97 Q C -0.549 175.550 176.000 0.164 0.000 0.958 97 Q CA -0.022 55.893 55.803 0.186 0.000 0.957 97 Q CB -0.098 28.741 28.738 0.169 0.000 1.007 97 Q HN 0.672 nan 8.270 nan 0.000 0.511 98 F N -0.146 119.873 119.950 0.114 0.000 2.470 98 F HA 0.272 4.799 4.527 -0.000 0.000 0.329 98 F C 0.504 176.372 175.800 0.113 0.000 1.072 98 F CA -1.138 56.947 58.000 0.142 0.000 0.989 98 F CB 1.351 40.403 39.000 0.086 0.000 1.193 98 F HN -0.045 nan 8.300 nan 0.000 0.481 99 D N 0.515 121.064 120.400 0.249 0.000 2.369 99 D HA 0.073 4.713 4.640 -0.000 0.000 0.241 99 D C 0.197 176.598 176.300 0.169 0.000 1.271 99 D CA 0.345 54.442 54.000 0.162 0.000 0.942 99 D CB 0.721 41.592 40.800 0.119 0.000 1.129 99 D HN 0.496 nan 8.370 nan 0.000 0.476 100 D N -1.221 119.246 120.400 0.112 0.000 2.354 100 D HA 0.043 4.683 4.640 -0.000 0.000 0.209 100 D C 0.649 177.000 176.300 0.086 0.000 1.015 100 D CA 0.591 54.646 54.000 0.092 0.000 0.867 100 D CB 0.357 41.197 40.800 0.068 0.000 0.933 100 D HN 0.209 nan 8.370 nan 0.000 0.520 101 T N -1.070 113.539 114.554 0.091 0.000 3.092 101 T HA 0.377 4.727 4.350 -0.000 0.000 0.258 101 T C 1.385 176.139 174.700 0.090 0.000 1.031 101 T CA 0.216 62.360 62.100 0.074 0.000 0.925 101 T CB 0.774 69.676 68.868 0.058 0.000 1.036 101 T HN 0.219 nan 8.240 nan 0.000 0.544 102 G N 2.100 110.994 108.800 0.156 0.000 2.142 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 102 G C -0.252 174.831 174.900 0.306 0.000 1.015 102 G CA -0.478 44.763 45.100 0.235 0.000 0.716 102 G HN 0.569 nan 8.290 nan 0.000 0.508 103 N N -0.803 118.042 118.700 0.243 0.000 2.518 103 N HA 0.885 5.625 4.740 -0.000 0.000 0.284 103 N C -0.539 175.049 175.510 0.129 0.000 1.230 103 N CA -0.472 52.678 53.050 0.166 0.000 0.941 103 N CB 1.278 39.781 38.487 0.027 0.000 1.219 103 N HN 0.640 nan 8.380 nan 0.000 0.560 104 F N -2.232 117.574 119.950 -0.240 0.000 2.669 104 F HA 0.487 5.014 4.527 -0.000 0.000 0.315 104 F C -1.349 174.359 175.800 -0.153 0.000 1.109 104 F CA -0.936 56.808 58.000 -0.428 0.000 1.028 104 F CB 1.144 39.407 39.000 -1.228 0.000 1.287 104 F HN 0.278 nan 8.300 nan 0.000 0.452 105 S N 3.447 119.063 115.700 -0.140 0.000 2.500 105 S HA 0.883 5.353 4.470 -0.000 0.000 0.301 105 S C -1.191 173.473 174.600 0.106 0.000 1.092 105 S CA -0.517 57.602 58.200 -0.137 0.000 1.030 105 S CB 0.910 64.030 63.200 -0.133 0.000 1.031 105 S HN 0.930 nan 8.310 nan 0.000 0.483 106 F N 1.670 121.597 119.950 -0.038 0.000 2.629 106 F HA 0.980 5.507 4.527 -0.000 0.000 0.316 106 F C 0.197 176.017 175.800 0.034 0.000 1.081 106 F CA -0.211 57.814 58.000 0.041 0.000 0.954 106 F CB 0.908 39.976 39.000 0.115 0.000 1.337 106 F HN 1.013 nan 8.300 nan 0.000 0.474 129 D N 4.020 124.370 120.400 -0.083 0.000 2.198 129 D HA 0.635 5.275 4.640 -0.000 0.000 0.247 129 D C -0.849 175.333 176.300 -0.197 0.000 1.010 129 D CA -0.230 53.703 54.000 -0.111 0.000 0.880 129 D CB 3.093 43.894 40.800 0.002 0.000 1.209 129 D HN 0.236 nan 8.370 nan 0.000 0.451 130 V N 1.840 121.509 119.914 -0.408 0.000 2.462 130 V HA 0.230 4.350 4.120 -0.000 0.000 0.288 130 V C -0.290 175.474 176.094 -0.549 0.000 1.020 130 V CA -0.565 61.441 62.300 -0.489 0.000 0.857 130 V CB 1.757 33.162 31.823 -0.698 0.000 1.013 130 V HN 0.561 nan 8.190 nan 0.000 0.431 131 T N 3.380 117.730 114.554 -0.341 0.000 2.895 131 T HA 0.740 5.090 4.350 -0.000 0.000 0.283 131 T C -0.373 174.128 174.700 -0.331 0.000 1.014 131 T CA -0.695 61.198 62.100 -0.345 0.000 1.037 131 T CB 2.242 70.964 68.868 -0.243 0.000 1.006 131 T HN 0.269 nan 8.240 nan 0.000 0.468 132 V N 2.751 122.374 119.914 -0.485 0.000 2.407 132 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 132 V C -0.042 175.927 176.094 -0.208 0.000 1.018 132 V CA -0.969 61.127 62.300 -0.339 0.000 0.842 132 V CB 1.417 32.983 31.823 -0.428 0.000 0.996 132 V HN 0.921 nan 8.190 nan 0.000 0.426 133 N N 4.900 123.534 118.700 -0.111 0.000 2.422 133 N HA 0.616 5.356 4.740 -0.000 0.000 0.266 133 N C -1.239 174.232 175.510 -0.066 0.000 1.007 133 N CA -0.501 52.496 53.050 -0.089 0.000 0.941 133 N CB 0.949 39.373 38.487 -0.105 0.000 1.115 133 N HN 0.564 nan 8.380 nan 0.000 0.492 134 L N 3.174 124.371 121.223 -0.043 0.000 2.342 134 L HA 0.757 5.097 4.340 -0.000 0.000 0.271 134 L C -0.315 176.447 176.870 -0.180 0.000 1.008 134 L CA -0.791 54.015 54.840 -0.058 0.000 0.818 134 L CB 1.895 44.003 42.059 0.082 0.000 1.296 134 L HN 0.269 nan 8.230 nan 0.000 0.427 135 V N 1.763 121.525 119.914 -0.254 0.000 3.301 135 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 135 V C -1.553 174.386 176.094 -0.259 0.000 1.549 135 V CA -0.774 61.343 62.300 -0.304 0.000 1.061 135 V CB 2.870 34.336 31.823 -0.595 0.000 1.154 135 V HN 0.871 nan 8.190 nan 0.000 0.466 136 R N 2.380 122.750 120.500 -0.216 0.000 2.604 136 R HA 0.574 4.914 4.340 -0.000 0.000 0.287 136 R C -2.161 174.124 176.300 -0.024 0.000 0.970 136 R CA -1.483 54.508 56.100 -0.182 0.000 0.946 136 R CB 0.591 30.695 30.300 -0.327 0.000 1.127 136 R HN 0.438 nan 8.270 nan 0.000 0.473 137 P HA -0.297 nan 4.420 nan 0.000 0.235 137 P C 0.855 178.236 177.300 0.134 0.000 1.116 137 P CA 2.385 65.524 63.100 0.066 0.000 0.991 137 P CB -0.120 31.610 31.700 0.050 0.000 0.764 138 G N -3.124 105.816 108.800 0.234 0.000 3.474 138 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.269 138 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.269 138 G C 0.640 175.663 174.900 0.205 0.000 1.339 138 G CA -0.257 44.951 45.100 0.180 0.000 1.258 138 G HN 0.211 nan 8.290 nan 0.000 0.560 139 Y N 0.828 121.165 120.300 0.062 0.000 2.337 139 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 139 Y C 2.639 178.553 175.900 0.023 0.000 1.123 139 Y CA 0.899 59.024 58.100 0.041 0.000 1.201 139 Y CB 0.077 38.546 38.460 0.016 0.000 1.011 139 Y HN 0.331 nan 8.280 nan 0.000 0.545 140 R N -0.299 120.239 120.500 0.063 0.000 2.211 140 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 140 R C 1.608 177.858 176.300 -0.083 0.000 1.144 140 R CA 1.459 57.549 56.100 -0.016 0.000 0.992 140 R CB -0.430 29.880 30.300 0.018 0.000 0.869 140 R HN 0.304 nan 8.270 nan 0.000 0.462 141 V N 0.583 120.449 119.914 -0.079 0.000 2.490 141 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 141 V C 2.137 178.149 176.094 -0.137 0.000 1.061 141 V CA 1.894 64.144 62.300 -0.084 0.000 1.064 141 V CB -0.289 31.502 31.823 -0.053 0.000 0.670 141 V HN 0.541 nan 8.190 nan 0.000 0.461 142 A N -1.625 121.040 122.820 -0.257 0.000 2.308 142 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 142 A C 1.970 179.384 177.584 -0.283 0.000 1.216 142 A CA 0.234 52.096 52.037 -0.291 0.000 0.864 142 A CB 0.035 18.787 19.000 -0.414 0.000 0.902 142 A HN 0.319 nan 8.150 nan 0.000 0.499 143 K N 0.287 120.535 120.400 -0.254 0.000 2.399 143 K HA 0.104 4.424 4.320 -0.000 0.000 0.196 143 K C 0.824 177.374 176.600 -0.084 0.000 1.103 143 K CA 0.151 56.344 56.287 -0.157 0.000 0.986 143 K CB 0.145 32.570 32.500 -0.124 0.000 0.952 143 K HN 0.743 nan 8.250 nan 0.000 0.541 144 R N 1.127 121.581 120.500 -0.076 0.000 2.822 144 R HA 0.118 4.458 4.340 -0.000 0.000 0.277 144 R C 0.099 176.373 176.300 -0.043 0.000 1.102 144 R CA 0.007 56.078 56.100 -0.047 0.000 1.207 144 R CB 0.279 30.555 30.300 -0.040 0.000 1.139 144 R HN -0.250 nan 8.270 nan 0.000 0.557 145 D N 0.207 120.588 120.400 -0.031 0.000 2.144 145 D HA -0.020 4.620 4.640 -0.000 0.000 0.207 145 D C -0.111 176.173 176.300 -0.026 0.000 0.970 145 D CA 1.234 55.218 54.000 -0.027 0.000 0.853 145 D CB 0.037 40.825 40.800 -0.020 0.000 1.007 145 D HN 0.397 nan 8.370 nan 0.000 0.469 146 K N 0.764 121.150 120.400 -0.024 0.000 2.270 146 K HA 0.456 4.776 4.320 -0.000 0.000 0.276 146 K C 0.544 177.130 176.600 -0.025 0.000 1.023 146 K CA 0.135 56.409 56.287 -0.021 0.000 0.955 146 K CB 1.026 33.516 32.500 -0.018 0.000 0.975 146 K HN 0.036 nan 8.250 nan 0.000 0.471 147 A N 1.564 124.370 122.820 -0.023 0.000 2.714 147 A HA -0.235 4.085 4.320 -0.000 0.000 0.305 147 A C 0.641 178.206 177.584 -0.031 0.000 1.520 147 A CA 1.092 53.114 52.037 -0.024 0.000 0.879 147 A CB -2.406 16.581 19.000 -0.021 0.000 0.976 147 A HN 0.854 nan 8.150 nan 0.000 0.487 148 S N -1.536 114.142 115.700 -0.037 0.000 2.563 148 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 148 S C 0.165 174.736 174.600 -0.048 0.000 1.364 148 S CA 0.711 58.881 58.200 -0.050 0.000 1.010 148 S CB 0.994 64.161 63.200 -0.056 0.000 0.877 148 S HN 1.159 nan 8.310 nan 0.000 0.549 149 R N -0.543 119.921 120.500 -0.060 0.000 2.692 149 R HA 0.497 4.837 4.340 -0.000 0.000 0.269 149 R C -1.162 175.102 176.300 -0.060 0.000 1.030 149 R CA -0.264 55.806 56.100 -0.049 0.000 0.882 149 R CB 1.961 32.238 30.300 -0.038 0.000 1.250 149 R HN 0.796 nan 8.270 nan 0.000 0.465 150 S N 2.252 117.928 115.700 -0.039 0.000 2.586 150 S HA 0.428 4.898 4.470 -0.000 0.000 0.274 150 S C 0.089 174.686 174.600 -0.005 0.000 1.281 150 S CA -0.673 57.508 58.200 -0.032 0.000 1.035 150 S CB 0.429 63.622 63.200 -0.011 0.000 0.962 150 S HN 0.381 nan 8.310 nan 0.000 0.512 151 I N 5.295 125.877 120.570 0.021 0.000 2.598 151 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 151 I C -1.894 174.279 176.117 0.093 0.000 1.140 151 I CA -2.233 59.120 61.300 0.088 0.000 1.420 151 I CB -0.231 37.877 38.000 0.179 0.000 1.387 151 I HN 0.462 nan 8.210 nan 0.000 0.553 152 P HA 0.049 nan 4.420 nan 0.000 0.267 152 P C 1.142 178.503 177.300 0.103 0.000 1.200 152 P CA 0.036 63.184 63.100 0.080 0.000 0.772 152 P CB 0.440 32.180 31.700 0.068 0.000 0.855 153 T N 0.145 114.743 114.554 0.075 0.000 2.759 153 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 153 T C 1.267 176.014 174.700 0.078 0.000 1.042 153 T CA 1.372 63.514 62.100 0.069 0.000 1.140 153 T CB -0.551 68.347 68.868 0.051 0.000 0.864 153 T HN 0.239 nan 8.240 nan 0.000 0.455 154 K N 0.598 121.051 120.400 0.088 0.000 2.097 154 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 154 K C 2.148 178.830 176.600 0.136 0.000 1.049 154 K CA 1.374 57.718 56.287 0.095 0.000 0.933 154 K CB -0.656 31.898 32.500 0.089 0.000 0.717 154 K HN 0.532 nan 8.250 nan 0.000 0.442 155 H N 0.503 119.600 119.070 0.044 0.000 2.539 155 H HA 0.194 4.750 4.556 -0.000 0.000 0.267 155 H C 0.007 175.368 175.328 0.055 0.000 0.982 155 H CA -0.067 56.011 56.048 0.050 0.000 1.146 155 H CB 0.282 30.075 29.762 0.051 0.000 1.382 155 H HN -0.092 nan 8.280 nan 0.000 0.577 156 R N 0.184 120.717 120.500 0.055 0.000 2.726 156 R HA 0.137 4.477 4.340 -0.000 0.000 0.272 156 R C -0.535 175.745 176.300 -0.033 0.000 1.097 156 R CA -0.731 55.381 56.100 0.020 0.000 1.198 156 R CB 0.434 30.767 30.300 0.056 0.000 1.114 156 R HN 0.153 nan 8.270 nan 0.000 0.550 157 L N 1.631 122.837 121.223 -0.027 0.000 2.309 157 L HA 0.304 4.644 4.340 -0.000 0.000 0.282 157 L C -0.625 176.256 176.870 0.019 0.000 1.036 157 L CA -0.231 54.594 54.840 -0.026 0.000 0.806 157 L CB 1.141 43.174 42.059 -0.042 0.000 1.220 157 L HN 0.445 nan 8.230 nan 0.000 0.429 158 N N 4.960 123.674 118.700 0.023 0.000 2.489 158 N HA 0.467 5.207 4.740 -0.000 0.000 0.284 158 N C -2.021 173.519 175.510 0.050 0.000 1.158 158 N CA -1.322 51.750 53.050 0.037 0.000 0.965 158 N CB 0.722 39.223 38.487 0.023 0.000 1.195 158 N HN 0.361 nan 8.380 nan 0.000 0.506 159 P HA -0.222 nan 4.420 nan 0.000 0.214 159 P C 0.673 177.940 177.300 -0.056 0.000 1.163 159 P CA 1.827 64.962 63.100 0.059 0.000 0.889 159 P CB 0.108 31.840 31.700 0.053 0.000 0.790 160 A N 0.344 123.129 122.820 -0.059 0.000 1.849 160 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 160 A C 2.044 179.594 177.584 -0.056 0.000 1.202 160 A CA 2.406 54.392 52.037 -0.085 0.000 0.629 160 A CB -1.737 17.234 19.000 -0.049 0.000 0.834 160 A HN 0.151 nan 8.150 nan 0.000 0.447 161 D N -0.028 120.366 120.400 -0.009 0.000 2.280 161 D HA -0.140 4.500 4.640 -0.000 0.000 0.206 161 D C 1.992 178.325 176.300 0.054 0.000 0.988 161 D CA 1.430 55.443 54.000 0.021 0.000 0.886 161 D CB -0.219 40.593 40.800 0.019 0.000 0.914 161 D HN 0.509 nan 8.370 nan 0.000 0.473 162 A N 0.593 123.443 122.820 0.051 0.000 1.861 162 A HA -0.041 4.279 4.320 -0.000 0.000 0.212 162 A C 2.567 180.199 177.584 0.081 0.000 1.199 162 A CA 0.582 52.702 52.037 0.140 0.000 0.613 162 A CB -0.635 18.502 19.000 0.229 0.000 0.846 162 A HN 0.109 nan 8.150 nan 0.000 0.446 163 V N 0.540 120.352 119.914 -0.169 0.000 2.324 163 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 163 V C 3.036 179.056 176.094 -0.123 0.000 1.060 163 V CA 2.136 64.247 62.300 -0.315 0.000 1.042 163 V CB -1.518 30.031 31.823 -0.457 0.000 0.650 163 V HN 0.613 nan 8.190 nan 0.000 0.450 164 A N 0.035 122.825 122.820 -0.050 0.000 1.859 164 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 164 A C 2.124 179.739 177.584 0.051 0.000 1.198 164 A CA 2.308 54.344 52.037 -0.000 0.000 0.629 164 A CB -0.890 18.128 19.000 0.030 0.000 0.830 164 A HN 0.534 nan 8.150 nan 0.000 0.446 165 F N 0.784 120.728 119.950 -0.010 0.000 2.065 165 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 165 F C 1.992 177.811 175.800 0.033 0.000 1.112 165 F CA 2.054 60.066 58.000 0.020 0.000 1.212 165 F CB -0.338 38.684 39.000 0.036 0.000 0.975 165 F HN 0.218 nan 8.300 nan 0.000 0.476 166 I N -0.018 120.458 120.570 -0.157 0.000 2.193 166 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 166 I C 2.474 178.479 176.117 -0.187 0.000 1.084 166 I CA 1.587 62.740 61.300 -0.245 0.000 1.365 166 I CB -0.825 37.161 38.000 -0.023 0.000 1.064 166 I HN 0.215 nan 8.210 nan 0.000 0.410 167 E N 0.886 121.007 120.200 -0.131 0.000 2.097 167 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 167 E C 1.775 178.314 176.600 -0.102 0.000 1.000 167 E CA 1.502 57.835 56.400 -0.112 0.000 0.804 167 E CB -0.044 29.589 29.700 -0.112 0.000 0.740 167 E HN 0.262 nan 8.360 nan 0.000 0.454 168 S N -0.271 115.360 115.700 -0.116 0.000 3.009 168 S HA 0.008 4.478 4.470 -0.000 0.000 0.243 168 S C -0.584 173.949 174.600 -0.111 0.000 1.012 168 S CA 0.408 58.548 58.200 -0.100 0.000 1.113 168 S CB -0.272 62.886 63.200 -0.070 0.000 0.827 168 S HN 0.185 nan 8.310 nan 0.000 0.495 169 T N 2.134 116.644 114.554 -0.074 0.000 3.686 169 T HA 0.247 4.597 4.350 -0.000 0.000 0.248 169 T C -1.508 173.391 174.700 0.331 0.000 1.090 169 T CA -0.454 61.700 62.100 0.092 0.000 1.659 169 T CB -0.175 68.600 68.868 -0.154 0.000 0.780 169 T HN 0.304 nan 8.240 nan 0.000 0.632 170 Y N 0.873 121.111 120.300 -0.104 0.000 3.347 170 Y HA -0.148 4.402 4.550 -0.000 0.000 0.206 170 Y C 0.367 176.217 175.900 -0.084 0.000 1.614 170 Y CA 0.518 58.569 58.100 -0.081 0.000 1.485 170 Y CB -2.271 36.148 38.460 -0.069 0.000 1.540 170 Y HN 0.906 nan 8.280 nan 0.000 0.530 171 D N -3.461 116.943 120.400 0.007 0.000 3.242 171 D HA 0.633 5.273 4.640 -0.000 0.000 0.357 171 D C -1.482 174.784 176.300 -0.056 0.000 1.486 171 D CA -0.551 53.432 54.000 -0.028 0.000 0.817 171 D CB 0.804 41.582 40.800 -0.037 0.000 1.424 171 D HN 0.022 nan 8.370 nan 0.000 0.502 172 V N 0.435 120.310 119.914 -0.064 0.000 2.925 172 V HA 0.440 4.560 4.120 -0.000 0.000 0.311 172 V C 0.724 176.769 176.094 -0.082 0.000 1.104 172 V CA -0.490 61.768 62.300 -0.070 0.000 0.954 172 V CB 1.387 33.175 31.823 -0.058 0.000 1.022 172 V HN 0.845 nan 8.190 nan 0.000 0.427 173 E N 2.836 122.979 120.200 -0.096 0.000 4.456 173 E HA 0.028 4.378 4.350 -0.000 0.000 0.581 173 E C 0.539 177.091 176.600 -0.079 0.000 0.549 173 E CA -0.216 56.113 56.400 -0.119 0.000 3.939 173 E CB -0.299 29.312 29.700 -0.147 0.000 2.250 173 E HN 0.266 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.868 119.914 -0.077 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 174 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556