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 1yhq_1_D 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 0.000 175.887 175.800 0.145 0.000 0.967 10 F CA 0.000 58.081 58.000 0.135 0.000 1.383 10 F CB 0.000 39.084 39.000 0.139 0.000 1.145 11 H N 1.471 120.047 119.070 -0.823 0.000 2.384 11 H HA 0.186 4.742 4.556 -0.000 0.000 0.300 11 H C 1.729 176.932 175.328 -0.208 0.000 1.057 11 H CA 1.490 57.272 56.048 -0.444 0.000 1.370 11 H CB -0.771 28.575 29.762 -0.694 0.000 1.417 11 H HN 0.629 nan 8.280 nan 0.000 0.527 12 E N 0.642 120.262 120.200 -0.966 0.000 2.097 12 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 12 E C 0.984 177.448 176.600 -0.226 0.000 1.000 12 E CA 1.295 57.355 56.400 -0.567 0.000 0.804 12 E CB 0.106 29.477 29.700 -0.548 0.000 0.740 12 E HN 0.255 nan 8.360 nan 0.000 0.454 13 M N 0.110 119.626 119.600 -0.141 0.000 2.626 13 M HA 0.153 4.633 4.480 -0.000 0.000 0.262 13 M C 0.750 177.086 176.300 0.060 0.000 1.256 13 M CA 0.432 55.723 55.300 -0.015 0.000 0.981 13 M CB 0.435 33.049 32.600 0.024 0.000 1.492 13 M HN 0.054 nan 8.290 nan 0.000 0.474 14 R N 0.404 120.908 120.500 0.006 0.000 2.612 14 R HA 0.140 4.480 4.340 -0.000 0.000 0.260 14 R C -0.038 176.232 176.300 -0.051 0.000 0.943 14 R CA 0.136 56.239 56.100 0.006 0.000 1.036 14 R CB 0.925 31.279 30.300 0.090 0.000 1.520 14 R HN 0.532 nan 8.270 nan 0.000 0.563 15 E N 3.333 123.506 120.200 -0.045 0.000 2.299 15 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 15 E C -2.369 174.138 176.600 -0.155 0.000 1.043 15 E CA -2.057 54.317 56.400 -0.044 0.000 0.895 15 E CB 0.253 29.964 29.700 0.019 0.000 1.011 15 E HN -0.156 nan 8.360 nan 0.000 0.432 16 P HA -0.129 nan 4.420 nan 0.000 0.272 16 P C -0.519 176.299 177.300 -0.804 0.000 1.225 16 P CA 0.443 63.180 63.100 -0.605 0.000 0.800 16 P CB 0.383 31.588 31.700 -0.824 0.000 0.894 17 R N -0.422 119.657 120.500 -0.703 0.000 2.728 17 R HA 0.586 4.926 4.340 -0.000 0.000 0.274 17 R C -1.528 174.641 176.300 -0.217 0.000 1.030 17 R CA -0.927 54.942 56.100 -0.385 0.000 0.876 17 R CB 0.633 30.841 30.300 -0.153 0.000 1.259 17 R HN 0.182 nan 8.270 nan 0.000 0.468 18 I N 1.694 122.257 120.570 -0.012 0.000 2.307 18 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 18 I C 1.075 177.189 176.117 -0.005 0.000 1.021 18 I CA -0.259 61.061 61.300 0.033 0.000 1.224 18 I CB 1.751 39.833 38.000 0.136 0.000 1.376 18 I HN 0.874 nan 8.210 nan 0.000 0.470 19 E N 7.180 127.350 120.200 -0.049 0.000 2.122 19 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 19 E C 0.011 176.600 176.600 -0.020 0.000 0.977 19 E CA 0.767 57.145 56.400 -0.037 0.000 0.820 19 E CB 0.546 30.199 29.700 -0.078 0.000 0.770 19 E HN 0.677 nan 8.360 nan 0.000 0.462 20 K N -1.365 119.014 120.400 -0.036 0.000 2.598 20 K HA 0.368 4.688 4.320 -0.000 0.000 0.271 20 K C -1.587 174.974 176.600 -0.066 0.000 0.947 20 K CA -0.849 55.412 56.287 -0.043 0.000 0.854 20 K CB 1.911 34.383 32.500 -0.046 0.000 1.401 20 K HN -0.143 nan 8.250 nan 0.000 0.415 21 V N 2.138 122.004 119.914 -0.080 0.000 2.376 21 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 21 V C -0.760 175.226 176.094 -0.180 0.000 1.015 21 V CA -0.815 61.418 62.300 -0.113 0.000 0.834 21 V CB 1.566 33.356 31.823 -0.055 0.000 1.001 21 V HN 0.590 nan 8.190 nan 0.000 0.428 22 V N 6.297 126.103 119.914 -0.181 0.000 2.304 22 V HA 0.299 4.419 4.120 -0.000 0.000 0.269 22 V C 0.143 176.126 176.094 -0.186 0.000 1.036 22 V CA -0.551 61.644 62.300 -0.175 0.000 0.840 22 V CB 1.534 33.270 31.823 -0.145 0.000 1.036 22 V HN 0.715 nan 8.190 nan 0.000 0.466 23 V N 3.361 123.142 119.914 -0.222 0.000 2.383 23 V HA 0.696 4.816 4.120 -0.000 0.000 0.275 23 V C -0.263 175.795 176.094 -0.060 0.000 1.036 23 V CA -0.114 62.072 62.300 -0.191 0.000 0.889 23 V CB 1.101 32.722 31.823 -0.336 0.000 0.985 23 V HN 0.978 nan 8.190 nan 0.000 0.459 24 H N 5.610 124.593 119.070 -0.145 0.000 3.012 24 H HA 0.597 5.153 4.556 -0.000 0.000 0.367 24 H C -1.963 173.309 175.328 -0.092 0.000 1.211 24 H CA -1.436 54.544 56.048 -0.112 0.000 1.139 24 H CB 2.320 32.018 29.762 -0.107 0.000 1.838 24 H HN 0.725 nan 8.280 nan 0.000 0.550 25 M N 3.062 122.143 119.600 -0.865 0.000 2.018 25 M HA 0.274 4.754 4.480 -0.000 0.000 0.311 25 M C 0.378 176.189 176.300 -0.816 0.000 0.928 25 M CA -0.743 54.125 55.300 -0.721 0.000 0.911 25 M CB 1.898 34.307 32.600 -0.319 0.000 1.447 25 M HN 0.808 nan 8.290 nan 0.000 0.407 26 G N 4.085 112.424 108.800 -0.768 0.000 2.741 26 G HA2 0.385 4.345 3.960 -0.000 0.000 0.301 26 G HA3 0.385 4.345 3.960 -0.000 0.000 0.301 26 G C 0.541 175.340 174.900 -0.168 0.000 0.834 26 G CA -0.273 44.700 45.100 -0.212 0.000 1.683 26 G HN 0.741 nan 8.290 nan 0.000 0.506 27 I N 1.463 121.907 120.570 -0.210 0.000 3.062 27 I HA 0.277 4.447 4.170 -0.000 0.000 0.217 27 I C 1.948 177.873 176.117 -0.319 0.000 1.045 27 I CA 1.105 62.241 61.300 -0.273 0.000 1.415 27 I CB 0.073 37.868 38.000 -0.342 0.000 1.269 27 I HN 0.489 nan 8.210 nan 0.000 0.414 28 G N -0.541 107.979 108.800 -0.467 0.000 4.254 28 G HA2 0.135 4.095 3.960 -0.000 0.000 0.221 28 G HA3 0.135 4.095 3.960 -0.000 0.000 0.221 28 G C -0.345 174.373 174.900 -0.304 0.000 0.838 28 G CA -0.011 44.892 45.100 -0.330 0.000 1.093 28 G HN 0.816 nan 8.290 nan 0.000 0.761 36 N N 1.744 120.447 118.700 0.005 0.000 2.588 36 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 36 N C 1.242 176.747 175.510 -0.008 0.000 1.094 36 N CA 1.625 54.676 53.050 0.001 0.000 0.921 36 N CB -0.311 38.182 38.487 0.010 0.000 0.959 36 N HN 0.836 nan 8.380 nan 0.000 0.448 37 A N 0.806 123.614 122.820 -0.020 0.000 2.169 37 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 37 A C 2.021 179.583 177.584 -0.037 0.000 1.153 37 A CA 0.224 52.242 52.037 -0.033 0.000 0.756 37 A CB -0.291 18.675 19.000 -0.056 0.000 0.813 37 A HN 0.319 nan 8.150 nan 0.000 0.471 38 E N 0.710 120.890 120.200 -0.033 0.000 2.097 38 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 38 E C 1.135 177.720 176.600 -0.024 0.000 1.000 38 E CA 1.362 57.743 56.400 -0.032 0.000 0.804 38 E CB -0.249 29.435 29.700 -0.026 0.000 0.740 38 E HN 0.584 nan 8.360 nan 0.000 0.454 39 D N 0.984 121.374 120.400 -0.017 0.000 2.133 39 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 39 D C 2.244 178.541 176.300 -0.006 0.000 1.001 39 D CA 1.672 55.666 54.000 -0.010 0.000 0.844 39 D CB -0.449 40.348 40.800 -0.006 0.000 0.944 39 D HN 0.397 nan 8.370 nan 0.000 0.447 40 I N -1.260 119.306 120.570 -0.006 0.000 2.179 40 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 40 I C 2.532 178.654 176.117 0.008 0.000 1.088 40 I CA 1.063 62.365 61.300 0.003 0.000 1.357 40 I CB -0.672 37.329 38.000 0.002 0.000 1.051 40 I HN -0.090 nan 8.210 nan 0.000 0.409 41 L N 1.661 122.878 121.223 -0.010 0.000 2.079 41 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 41 L C 2.862 179.721 176.870 -0.018 0.000 1.081 41 L CA 1.605 56.433 54.840 -0.020 0.000 0.752 41 L CB -1.124 40.903 42.059 -0.052 0.000 0.896 41 L HN 0.470 nan 8.230 nan 0.000 0.433 42 G N -0.507 108.283 108.800 -0.016 0.000 2.422 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 42 G C 1.440 176.343 174.900 0.006 0.000 1.146 42 G CA 0.524 45.616 45.100 -0.013 0.000 0.769 42 G HN 0.432 nan 8.290 nan 0.000 0.547 43 E N -0.431 119.779 120.200 0.017 0.000 2.122 43 E HA 0.118 4.468 4.350 -0.000 0.000 0.190 43 E C 2.265 178.900 176.600 0.059 0.000 0.977 43 E CA 0.119 56.537 56.400 0.030 0.000 0.820 43 E CB 0.033 29.748 29.700 0.025 0.000 0.770 43 E HN 0.471 nan 8.360 nan 0.000 0.462 44 I N 1.355 121.975 120.570 0.083 0.000 2.761 44 I HA -0.164 4.006 4.170 -0.000 0.000 0.261 44 I C 2.227 178.504 176.117 0.268 0.000 1.198 44 I CA 1.308 62.706 61.300 0.164 0.000 1.482 44 I CB 0.098 38.218 38.000 0.200 0.000 1.100 44 I HN 0.161 nan 8.210 nan 0.000 0.445 45 T N -3.189 111.440 114.554 0.125 0.000 3.004 45 T HA 0.304 4.654 4.350 -0.000 0.000 0.243 45 T C 1.542 176.268 174.700 0.043 0.000 1.020 45 T CA 0.716 62.835 62.100 0.033 0.000 1.145 45 T CB 0.486 69.251 68.868 -0.172 0.000 0.876 45 T HN 0.399 nan 8.240 nan 0.000 0.449 46 G N 1.348 110.162 108.800 0.022 0.000 2.192 46 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.193 46 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.193 46 G C -0.133 174.765 174.900 -0.003 0.000 0.999 46 G CA 0.146 45.258 45.100 0.019 0.000 0.659 46 G HN 1.039 nan 8.290 nan 0.000 0.503 47 Q N -0.462 119.325 119.800 -0.022 0.000 2.553 47 Q HA 0.779 5.119 4.340 -0.000 0.000 0.293 47 Q C 0.066 176.046 176.000 -0.033 0.000 1.038 47 Q CA -1.243 54.544 55.803 -0.026 0.000 0.777 47 Q CB 0.958 29.676 28.738 -0.033 0.000 1.487 47 Q HN 0.168 nan 8.270 nan 0.000 0.426 48 M N 2.239 121.823 119.600 -0.028 0.000 2.246 48 M HA 0.131 4.611 4.480 -0.000 0.000 0.327 48 M C -1.940 174.338 176.300 -0.037 0.000 1.090 48 M CA -0.585 54.698 55.300 -0.028 0.000 1.087 48 M CB 0.228 32.815 32.600 -0.023 0.000 1.587 48 M HN 0.583 nan 8.290 nan 0.000 0.444 49 P HA 0.500 nan 4.420 nan 0.000 0.286 49 P C -1.552 175.729 177.300 -0.031 0.000 1.292 49 P CA -0.555 62.522 63.100 -0.039 0.000 0.842 49 P CB 1.351 33.028 31.700 -0.037 0.000 1.207 50 V N 0.798 120.695 119.914 -0.028 0.000 2.638 50 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 50 V C 0.658 176.743 176.094 -0.015 0.000 1.052 50 V CA -0.994 61.293 62.300 -0.022 0.000 0.885 50 V CB 1.670 33.479 31.823 -0.024 0.000 0.999 50 V HN 0.484 nan 8.190 nan 0.000 0.424 51 R N 1.713 122.204 120.500 -0.015 0.000 2.827 51 R HA 0.427 4.767 4.340 -0.000 0.000 0.269 51 R C -0.189 176.108 176.300 -0.006 0.000 1.048 51 R CA 0.051 56.143 56.100 -0.013 0.000 1.173 51 R CB 0.427 30.718 30.300 -0.015 0.000 1.070 51 R HN 0.774 nan 8.270 nan 0.000 0.498 52 T N 2.563 117.116 114.554 -0.002 0.000 2.906 52 T HA 0.309 4.659 4.350 -0.000 0.000 0.302 52 T C -0.105 174.592 174.700 -0.006 0.000 1.002 52 T CA -0.782 61.320 62.100 0.003 0.000 0.988 52 T CB 1.656 70.547 68.868 0.039 0.000 0.972 52 T HN 0.241 nan 8.240 nan 0.000 0.447 53 K N 1.500 121.893 120.400 -0.012 0.000 2.127 53 K HA 0.853 5.173 4.320 -0.000 0.000 0.240 53 K C 0.051 176.644 176.600 -0.013 0.000 1.024 53 K CA -0.830 55.449 56.287 -0.013 0.000 0.918 53 K CB 0.882 33.374 32.500 -0.014 0.000 1.108 53 K HN 0.632 nan 8.250 nan 0.000 0.485 54 A N 0.808 123.621 122.820 -0.011 0.000 2.486 54 A HA 0.612 4.932 4.320 -0.000 0.000 0.289 54 A C -1.240 176.340 177.584 -0.006 0.000 1.176 54 A CA -0.771 51.260 52.037 -0.009 0.000 0.757 54 A CB 1.257 20.253 19.000 -0.006 0.000 1.337 54 A HN 0.598 nan 8.150 nan 0.000 0.423 55 K N 0.344 120.741 120.400 -0.004 0.000 2.385 55 K HA 0.705 5.025 4.320 -0.000 0.000 0.248 55 K C -1.233 175.369 176.600 0.003 0.000 0.955 55 K CA -0.831 55.455 56.287 -0.002 0.000 0.816 55 K CB 1.982 34.479 32.500 -0.005 0.000 1.250 55 K HN 0.767 nan 8.250 nan 0.000 0.434 56 R N 0.112 120.616 120.500 0.006 0.000 1.168 56 R HA -0.122 4.218 4.340 -0.000 0.000 0.418 56 R C -0.865 175.445 176.300 0.017 0.000 1.353 56 R CA 0.357 56.463 56.100 0.010 0.000 1.272 56 R CB -1.114 29.191 30.300 0.009 0.000 3.598 56 R HN 0.690 nan 8.270 nan 0.000 0.493 57 T N 2.713 117.280 114.554 0.022 0.000 2.913 57 T HA 0.449 4.799 4.350 -0.000 0.000 0.297 57 T C 0.175 174.896 174.700 0.036 0.000 1.029 57 T CA -0.414 61.706 62.100 0.033 0.000 1.104 57 T CB 1.082 69.971 68.868 0.036 0.000 0.964 57 T HN 0.287 nan 8.240 nan 0.000 0.532 58 V N 1.811 121.756 119.914 0.050 0.000 2.876 58 V HA 0.511 4.631 4.120 -0.000 0.000 0.312 58 V C 1.442 177.578 176.094 0.069 0.000 1.085 58 V CA -0.789 61.542 62.300 0.051 0.000 0.945 58 V CB 1.842 33.694 31.823 0.048 0.000 1.017 58 V HN 0.982 nan 8.190 nan 0.000 0.428 59 G N 1.768 110.599 108.800 0.052 0.000 2.440 59 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 59 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 59 G C 0.642 175.585 174.900 0.072 0.000 1.154 59 G CA 0.833 45.961 45.100 0.047 0.000 0.767 59 G HN 0.946 nan 8.290 nan 0.000 0.552 60 E N 0.331 120.581 120.200 0.084 0.000 2.214 60 E HA 0.072 4.422 4.350 -0.000 0.000 0.291 60 E C -0.087 176.638 176.600 0.209 0.000 1.137 60 E CA -0.812 55.658 56.400 0.115 0.000 1.175 60 E CB -1.290 28.464 29.700 0.089 0.000 1.071 60 E HN 0.412 nan 8.360 nan 0.000 0.467 61 F N 1.709 121.671 119.950 0.020 0.000 2.670 61 F HA -0.279 4.248 4.527 -0.000 0.000 0.192 61 F C -0.262 175.554 175.800 0.028 0.000 1.068 61 F CA 0.485 58.497 58.000 0.020 0.000 0.802 61 F CB -0.245 38.766 39.000 0.018 0.000 0.630 61 F HN 0.452 nan 8.300 nan 0.000 0.837 62 D N 1.591 122.124 120.400 0.223 0.000 2.861 62 D HA 0.191 4.831 4.640 -0.000 0.000 0.357 62 D C 0.962 177.315 176.300 0.088 0.000 1.250 62 D CA -0.141 53.914 54.000 0.093 0.000 0.802 62 D CB -0.058 40.783 40.800 0.068 0.000 1.141 62 D HN 0.422 nan 8.370 nan 0.000 0.489 63 I N -2.267 118.375 120.570 0.120 0.000 2.585 63 I HA 0.272 4.442 4.170 -0.000 0.000 0.254 63 I C 1.243 177.391 176.117 0.051 0.000 1.129 63 I CA -0.244 61.112 61.300 0.094 0.000 1.455 63 I CB -0.061 38.017 38.000 0.131 0.000 1.111 63 I HN -0.105 nan 8.210 nan 0.000 0.433 64 R N 3.131 123.649 120.500 0.031 0.000 2.507 64 R HA -0.088 4.252 4.340 -0.000 0.000 0.341 64 R C 1.236 177.538 176.300 0.004 0.000 0.960 64 R CA 0.322 56.426 56.100 0.007 0.000 1.032 64 R CB 0.287 30.573 30.300 -0.023 0.000 0.933 64 R HN 0.532 nan 8.270 nan 0.000 0.418 65 E N 3.330 123.535 120.200 0.007 0.000 1.984 65 E HA -0.114 4.236 4.350 -0.000 0.000 0.203 65 E C 0.257 176.855 176.600 -0.003 0.000 0.998 65 E CA 1.317 57.720 56.400 0.004 0.000 0.865 65 E CB -0.229 29.474 29.700 0.005 0.000 0.806 65 E HN 0.747 nan 8.360 nan 0.000 0.504 66 G N 1.572 110.369 108.800 -0.005 0.000 2.372 66 G HA2 0.281 4.241 3.960 -0.000 0.000 0.286 66 G HA3 0.281 4.241 3.960 -0.000 0.000 0.286 66 G C -1.079 173.814 174.900 -0.012 0.000 1.153 66 G CA 0.211 45.306 45.100 -0.008 0.000 0.985 66 G HN 0.487 nan 8.290 nan 0.000 0.429 67 D N 1.723 122.114 120.400 -0.015 0.000 2.738 67 D HA 0.136 4.776 4.640 -0.000 0.000 0.229 67 D C -3.325 172.962 176.300 -0.021 0.000 1.200 67 D CA -1.409 52.579 54.000 -0.020 0.000 0.746 67 D CB 0.635 41.419 40.800 -0.026 0.000 1.597 67 D HN 0.125 nan 8.370 nan 0.000 0.471 68 P HA 0.167 nan 4.420 nan 0.000 0.263 68 P C 0.241 177.522 177.300 -0.032 0.000 1.168 68 P CA 0.319 63.405 63.100 -0.023 0.000 0.759 68 P CB 0.581 32.270 31.700 -0.019 0.000 0.782 69 I N 0.560 121.105 120.570 -0.042 0.000 5.183 69 I HA 0.244 4.414 4.170 -0.000 0.000 0.343 69 I C 0.944 177.007 176.117 -0.090 0.000 1.230 69 I CA 0.140 61.398 61.300 -0.071 0.000 1.473 69 I CB 0.869 38.842 38.000 -0.045 0.000 1.569 69 I HN 0.488 nan 8.210 nan 0.000 0.544 70 G N 0.994 109.766 108.800 -0.046 0.000 2.682 70 G HA2 0.832 4.792 3.960 -0.000 0.000 0.303 70 G HA3 0.832 4.792 3.960 -0.000 0.000 0.303 70 G C -1.981 172.909 174.900 -0.018 0.000 1.341 70 G CA 0.040 45.110 45.100 -0.049 0.000 0.784 70 G HN 0.172 nan 8.290 nan 0.000 0.497 71 A N -0.518 122.295 122.820 -0.012 0.000 2.604 71 A HA 0.881 5.201 4.320 -0.000 0.000 0.295 71 A C -0.805 176.809 177.584 0.049 0.000 1.067 71 A CA -0.207 51.832 52.037 0.003 0.000 0.683 71 A CB 1.958 20.932 19.000 -0.043 0.000 1.281 71 A HN 1.405 nan 8.150 nan 0.000 0.407 72 K N -0.422 120.001 120.400 0.037 0.000 2.522 72 K HA 0.863 5.183 4.320 -0.000 0.000 0.275 72 K C -1.797 174.781 176.600 -0.037 0.000 1.006 72 K CA -0.868 55.440 56.287 0.035 0.000 0.890 72 K CB 2.155 34.682 32.500 0.045 0.000 1.475 72 K HN 0.681 nan 8.250 nan 0.000 0.441 73 V N 1.013 120.881 119.914 -0.077 0.000 2.711 73 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 73 V C -0.999 175.012 176.094 -0.139 0.000 1.097 73 V CA -0.703 61.530 62.300 -0.111 0.000 0.906 73 V CB 1.946 33.680 31.823 -0.149 0.000 1.015 73 V HN 0.970 nan 8.190 nan 0.000 0.427 74 T N 3.385 117.873 114.554 -0.111 0.000 2.743 74 T HA 0.771 5.121 4.350 -0.000 0.000 0.292 74 T C -0.598 174.038 174.700 -0.106 0.000 0.972 74 T CA -0.478 61.558 62.100 -0.108 0.000 0.967 74 T CB 0.670 69.494 68.868 -0.074 0.000 0.926 74 T HN 0.376 nan 8.240 nan 0.000 0.459 75 L N 3.688 124.833 121.223 -0.129 0.000 2.309 75 L HA 0.640 4.980 4.340 -0.000 0.000 0.282 75 L C 0.651 177.491 176.870 -0.051 0.000 1.036 75 L CA -0.927 53.853 54.840 -0.101 0.000 0.806 75 L CB 1.383 43.352 42.059 -0.149 0.000 1.220 75 L HN 0.551 nan 8.230 nan 0.000 0.429 76 R N 2.348 122.833 120.500 -0.025 0.000 2.628 76 R HA 0.416 4.756 4.340 -0.000 0.000 0.288 76 R C -0.948 175.359 176.300 0.011 0.000 0.980 76 R CA -0.764 55.334 56.100 -0.004 0.000 0.891 76 R CB 2.047 32.344 30.300 -0.004 0.000 1.188 76 R HN 0.732 nan 8.270 nan 0.000 0.450 77 D N 1.008 121.423 120.400 0.024 0.000 3.624 77 D HA -0.245 4.395 4.640 -0.000 0.000 0.176 77 D C 0.853 177.176 176.300 0.040 0.000 1.162 77 D CA 1.385 55.404 54.000 0.032 0.000 1.089 77 D CB -0.205 40.609 40.800 0.023 0.000 0.579 77 D HN 0.700 nan 8.370 nan 0.000 0.658 78 E N 0.091 120.311 120.200 0.034 0.000 2.049 78 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 78 E C 2.157 178.786 176.600 0.048 0.000 1.007 78 E CA 1.574 57.996 56.400 0.037 0.000 0.809 78 E CB -0.196 29.520 29.700 0.027 0.000 0.749 78 E HN 0.357 nan 8.360 nan 0.000 0.450 79 M N 0.178 119.801 119.600 0.039 0.000 2.255 79 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 79 M C 2.278 178.623 176.300 0.075 0.000 1.071 79 M CA 1.380 56.706 55.300 0.043 0.000 1.074 79 M CB -1.016 31.589 32.600 0.008 0.000 1.384 79 M HN 0.146 nan 8.290 nan 0.000 0.415 80 A N -0.214 122.648 122.820 0.070 0.000 1.878 80 A HA -0.073 4.247 4.320 -0.000 0.000 0.213 80 A C 2.093 179.784 177.584 0.178 0.000 1.192 80 A CA 0.994 53.097 52.037 0.109 0.000 0.619 80 A CB -0.432 18.609 19.000 0.067 0.000 0.837 80 A HN 0.488 nan 8.150 nan 0.000 0.446 81 E N 0.218 120.487 120.200 0.116 0.000 2.031 81 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 81 E C 1.825 178.467 176.600 0.069 0.000 0.994 81 E CA 1.356 57.808 56.400 0.087 0.000 0.800 81 E CB -0.225 29.504 29.700 0.048 0.000 0.752 81 E HN 0.678 nan 8.360 nan 0.000 0.447 82 E N -0.170 120.073 120.200 0.072 0.000 2.331 82 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 82 E C 1.629 178.285 176.600 0.094 0.000 1.008 82 E CA 0.597 57.029 56.400 0.055 0.000 0.843 82 E CB -0.070 29.663 29.700 0.055 0.000 0.761 82 E HN 0.236 nan 8.360 nan 0.000 0.507 83 F N 0.712 120.668 119.950 0.009 0.000 2.220 83 F HA 0.055 4.582 4.527 -0.000 0.000 0.290 83 F C 1.850 177.678 175.800 0.046 0.000 1.080 83 F CA 0.580 58.594 58.000 0.023 0.000 1.318 83 F CB -0.072 38.941 39.000 0.021 0.000 1.063 83 F HN -0.148 nan 8.300 nan 0.000 0.498 84 L N 0.384 121.674 121.223 0.112 0.000 2.079 84 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 84 L C 2.465 179.291 176.870 -0.074 0.000 1.081 84 L CA 1.443 56.311 54.840 0.047 0.000 0.752 84 L CB -0.875 41.293 42.059 0.181 0.000 0.896 84 L HN 0.272 nan 8.230 nan 0.000 0.433 85 Q N -0.560 119.188 119.800 -0.088 0.000 2.152 85 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 85 Q C 1.861 177.781 176.000 -0.134 0.000 0.985 85 Q CA 2.157 57.879 55.803 -0.137 0.000 0.863 85 Q CB -0.203 28.446 28.738 -0.147 0.000 0.904 85 Q HN 0.653 nan 8.270 nan 0.000 0.422 86 T N -4.260 110.191 114.554 -0.172 0.000 3.054 86 T HA 0.489 4.839 4.350 -0.000 0.000 0.255 86 T C 1.325 175.885 174.700 -0.234 0.000 1.035 86 T CA 0.250 62.246 62.100 -0.173 0.000 0.941 86 T CB 0.687 69.464 68.868 -0.153 0.000 1.026 86 T HN 0.194 nan 8.240 nan 0.000 0.533 87 A N 1.502 124.134 122.820 -0.313 0.000 1.909 87 A HA 0.483 4.803 4.320 -0.000 0.000 0.209 87 A C 2.085 179.661 177.584 -0.012 0.000 1.247 87 A CA 0.110 51.996 52.037 -0.252 0.000 0.660 87 A CB -0.634 18.031 19.000 -0.560 0.000 0.910 87 A HN 0.384 nan 8.150 nan 0.000 0.465 88 L N -0.058 121.131 121.223 -0.056 0.000 2.013 88 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 88 L C -0.732 176.019 176.870 -0.197 0.000 1.073 88 L CA 1.596 56.308 54.840 -0.214 0.000 0.753 88 L CB -1.433 40.560 42.059 -0.110 0.000 0.890 88 L HN 0.227 nan 8.230 nan 0.000 0.432 89 P HA -0.145 nan 4.420 nan 0.000 0.234 89 P C 1.335 178.598 177.300 -0.061 0.000 1.162 89 P CA 1.190 64.246 63.100 -0.073 0.000 0.759 89 P CB 0.030 31.701 31.700 -0.049 0.000 0.813 90 L N -3.135 118.055 121.223 -0.055 0.000 2.585 90 L HA 0.288 4.628 4.340 -0.000 0.000 0.226 90 L C 1.088 177.965 176.870 0.012 0.000 1.113 90 L CA -0.237 54.605 54.840 0.002 0.000 0.876 90 L CB -0.084 42.012 42.059 0.061 0.000 1.072 90 L HN -0.096 nan 8.230 nan 0.000 0.468 91 A N 0.006 122.770 122.820 -0.094 0.000 2.387 91 A HA 0.605 4.925 4.320 -0.000 0.000 0.303 91 A C -0.648 176.869 177.584 -0.112 0.000 1.145 91 A CA -0.466 51.520 52.037 -0.085 0.000 0.801 91 A CB 1.035 19.926 19.000 -0.181 0.000 1.342 91 A HN 0.164 nan 8.150 nan 0.000 0.440 92 E N 1.386 121.559 120.200 -0.045 0.000 2.751 92 E HA 0.325 4.675 4.350 -0.000 0.000 0.219 92 E C -1.041 175.551 176.600 -0.013 0.000 1.060 92 E CA -0.229 56.151 56.400 -0.033 0.000 0.893 92 E CB 0.603 30.301 29.700 -0.002 0.000 1.300 92 E HN 0.526 nan 8.360 nan 0.000 0.433 93 L N 1.997 123.188 121.223 -0.053 0.000 2.615 93 L HA 0.059 4.399 4.340 -0.000 0.000 0.284 93 L C 0.498 177.407 176.870 0.066 0.000 1.237 93 L CA 0.276 55.121 54.840 0.008 0.000 0.905 93 L CB 0.018 42.041 42.059 -0.061 0.000 1.149 93 L HN 0.423 nan 8.230 nan 0.000 0.499 94 A N 2.641 125.547 122.820 0.143 0.000 2.387 94 A HA 0.592 4.912 4.320 -0.000 0.000 0.303 94 A C 0.844 178.543 177.584 0.192 0.000 1.145 94 A CA -0.428 51.682 52.037 0.121 0.000 0.801 94 A CB 1.248 20.309 19.000 0.102 0.000 1.342 94 A HN 0.734 nan 8.150 nan 0.000 0.440 95 T N 0.801 115.406 114.554 0.086 0.000 2.737 95 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 95 T C 2.245 177.044 174.700 0.164 0.000 1.038 95 T CA 2.376 64.502 62.100 0.044 0.000 1.144 95 T CB -0.434 68.424 68.868 -0.017 0.000 0.866 95 T HN 1.013 nan 8.240 nan 0.000 0.434 96 S N 2.072 117.856 115.700 0.140 0.000 2.399 96 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 96 S C 1.834 176.555 174.600 0.201 0.000 1.022 96 S CA 0.826 59.112 58.200 0.144 0.000 0.983 96 S CB -0.680 62.578 63.200 0.097 0.000 0.803 96 S HN 0.525 nan 8.310 nan 0.000 0.480 97 Q N 0.289 120.234 119.800 0.241 0.000 2.594 97 Q HA 0.179 4.519 4.340 -0.000 0.000 0.219 97 Q C -0.914 175.210 176.000 0.206 0.000 0.980 97 Q CA 0.290 56.224 55.803 0.219 0.000 0.962 97 Q CB -0.289 28.576 28.738 0.212 0.000 0.987 97 Q HN 0.553 nan 8.270 nan 0.000 0.553 98 F N -0.466 119.562 119.950 0.130 0.000 2.492 98 F HA 0.213 4.740 4.527 -0.000 0.000 0.327 98 F C 0.550 176.419 175.800 0.114 0.000 1.079 98 F CA -1.483 56.609 58.000 0.154 0.000 0.967 98 F CB 1.415 40.476 39.000 0.101 0.000 1.169 98 F HN -0.148 nan 8.300 nan 0.000 0.472 99 D N 0.557 121.095 120.400 0.229 0.000 2.414 99 D HA 0.115 4.755 4.640 -0.000 0.000 0.259 99 D C 0.266 176.663 176.300 0.161 0.000 1.269 99 D CA 0.250 54.337 54.000 0.146 0.000 1.028 99 D CB 0.765 41.616 40.800 0.086 0.000 1.093 99 D HN 0.525 nan 8.370 nan 0.000 0.545 100 D N -1.736 118.727 120.400 0.104 0.000 2.355 100 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 100 D C 1.155 177.502 176.300 0.078 0.000 1.010 100 D CA 0.604 54.657 54.000 0.088 0.000 0.875 100 D CB 0.285 41.122 40.800 0.063 0.000 0.966 100 D HN 0.227 nan 8.370 nan 0.000 0.512 101 T N -0.876 113.721 114.554 0.072 0.000 3.100 101 T HA 0.290 4.640 4.350 -0.000 0.000 0.253 101 T C 1.373 176.109 174.700 0.061 0.000 1.118 101 T CA 0.687 62.817 62.100 0.051 0.000 1.058 101 T CB 0.385 69.271 68.868 0.030 0.000 0.953 101 T HN 0.281 nan 8.240 nan 0.000 0.515 102 G N 1.818 110.693 108.800 0.124 0.000 2.226 102 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.176 102 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.176 102 G C -0.397 174.643 174.900 0.232 0.000 1.042 102 G CA -0.701 44.517 45.100 0.197 0.000 0.732 102 G HN 0.530 nan 8.290 nan 0.000 0.494 103 N N -0.814 117.994 118.700 0.180 0.000 2.457 103 N HA 0.887 5.627 4.740 -0.000 0.000 0.290 103 N C -0.653 174.862 175.510 0.009 0.000 1.232 103 N CA -0.800 52.297 53.050 0.078 0.000 0.852 103 N CB 1.591 40.060 38.487 -0.030 0.000 1.313 103 N HN 0.514 nan 8.380 nan 0.000 0.522 104 F N -1.736 118.022 119.950 -0.320 0.000 2.650 104 F HA 0.605 5.132 4.527 -0.000 0.000 0.310 104 F C -1.096 174.598 175.800 -0.178 0.000 1.112 104 F CA -0.879 56.831 58.000 -0.483 0.000 0.986 104 F CB 1.557 39.789 39.000 -1.280 0.000 1.285 104 F HN 0.254 nan 8.300 nan 0.000 0.440 105 S N 3.619 119.267 115.700 -0.086 0.000 2.561 105 S HA 0.823 5.293 4.470 -0.000 0.000 0.303 105 S C -1.153 173.518 174.600 0.117 0.000 1.110 105 S CA -0.536 57.600 58.200 -0.106 0.000 1.034 105 S CB 0.645 63.770 63.200 -0.124 0.000 1.010 105 S HN 0.820 nan 8.310 nan 0.000 0.482 106 F N 2.306 122.261 119.950 0.008 0.000 2.631 106 F HA 1.006 5.533 4.527 -0.000 0.000 0.328 106 F C 0.359 176.190 175.800 0.051 0.000 1.067 106 F CA -0.205 57.836 58.000 0.067 0.000 0.969 106 F CB 0.728 39.808 39.000 0.133 0.000 1.332 106 F HN 0.997 nan 8.300 nan 0.000 0.490 129 D N 3.823 124.179 120.400 -0.073 0.000 2.217 129 D HA 0.634 5.274 4.640 -0.000 0.000 0.248 129 D C -0.808 175.381 176.300 -0.185 0.000 1.008 129 D CA -0.217 53.727 54.000 -0.094 0.000 0.914 129 D CB 3.063 43.874 40.800 0.019 0.000 1.182 129 D HN 0.231 nan 8.370 nan 0.000 0.451 130 V N 1.779 121.458 119.914 -0.391 0.000 2.509 130 V HA 0.208 4.328 4.120 -0.000 0.000 0.289 130 V C -0.169 175.592 176.094 -0.555 0.000 1.026 130 V CA -0.540 61.458 62.300 -0.504 0.000 0.872 130 V CB 1.820 33.174 31.823 -0.782 0.000 1.017 130 V HN 0.502 nan 8.190 nan 0.000 0.436 131 T N 4.137 118.481 114.554 -0.350 0.000 2.859 131 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 131 T C -0.338 174.151 174.700 -0.352 0.000 1.005 131 T CA -0.453 61.434 62.100 -0.355 0.000 1.025 131 T CB 1.970 70.687 68.868 -0.252 0.000 0.977 131 T HN 0.309 nan 8.240 nan 0.000 0.458 132 V N 3.552 123.151 119.914 -0.525 0.000 2.407 132 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 132 V C 0.057 175.981 176.094 -0.283 0.000 1.018 132 V CA -0.995 61.060 62.300 -0.409 0.000 0.842 132 V CB 1.390 32.861 31.823 -0.586 0.000 0.996 132 V HN 0.860 nan 8.190 nan 0.000 0.426 133 N N 5.009 123.615 118.700 -0.156 0.000 2.439 133 N HA 0.562 5.301 4.740 -0.000 0.000 0.249 133 N C -1.115 174.332 175.510 -0.105 0.000 1.003 133 N CA -0.500 52.474 53.050 -0.127 0.000 0.942 133 N CB 0.763 39.178 38.487 -0.120 0.000 1.115 133 N HN 0.580 nan 8.380 nan 0.000 0.505 134 L N 3.356 124.527 121.223 -0.088 0.000 2.325 134 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 134 L C -0.282 176.458 176.870 -0.217 0.000 1.023 134 L CA -0.751 54.027 54.840 -0.104 0.000 0.811 134 L CB 1.785 43.855 42.059 0.019 0.000 1.249 134 L HN 0.257 nan 8.230 nan 0.000 0.431 135 V N 2.448 122.194 119.914 -0.280 0.000 3.279 135 V HA 0.486 4.606 4.120 -0.000 0.000 0.296 135 V C -1.134 174.804 176.094 -0.261 0.000 1.470 135 V CA -0.741 61.360 62.300 -0.331 0.000 1.065 135 V CB 2.886 34.331 31.823 -0.629 0.000 1.124 135 V HN 0.808 nan 8.190 nan 0.000 0.461 136 R N 2.575 122.947 120.500 -0.214 0.000 2.553 136 R HA 0.440 4.780 4.340 -0.000 0.000 0.263 136 R C -2.027 174.262 176.300 -0.018 0.000 1.066 136 R CA -1.384 54.611 56.100 -0.176 0.000 1.135 136 R CB -0.123 29.957 30.300 -0.366 0.000 1.148 136 R HN 0.452 nan 8.270 nan 0.000 0.558 137 P HA -0.215 nan 4.420 nan 0.000 0.219 137 P C 0.773 178.155 177.300 0.136 0.000 1.158 137 P CA 1.732 64.878 63.100 0.077 0.000 0.895 137 P CB -0.069 31.670 31.700 0.064 0.000 0.792 138 G N -2.518 106.418 108.800 0.227 0.000 3.639 138 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.279 138 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.279 138 G C 0.535 175.556 174.900 0.201 0.000 1.312 138 G CA -0.248 44.950 45.100 0.162 0.000 1.355 138 G HN 0.143 nan 8.290 nan 0.000 0.595 139 Y N 1.016 121.354 120.300 0.063 0.000 2.314 139 Y HA -0.053 4.497 4.550 -0.000 0.000 0.293 139 Y C 2.628 178.541 175.900 0.022 0.000 1.129 139 Y CA 0.991 59.117 58.100 0.044 0.000 1.201 139 Y CB 0.002 38.474 38.460 0.020 0.000 0.999 139 Y HN 0.360 nan 8.280 nan 0.000 0.541 140 R N -0.267 120.247 120.500 0.025 0.000 2.154 140 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 140 R C 1.782 178.013 176.300 -0.114 0.000 1.155 140 R CA 1.763 57.827 56.100 -0.060 0.000 0.979 140 R CB -0.588 29.709 30.300 -0.005 0.000 0.869 140 R HN 0.293 nan 8.270 nan 0.000 0.452 141 V N 0.626 120.489 119.914 -0.085 0.000 2.660 141 V HA -0.236 3.884 4.120 -0.000 0.000 0.257 141 V C 2.038 178.055 176.094 -0.129 0.000 1.088 141 V CA 1.967 64.217 62.300 -0.084 0.000 1.106 141 V CB -0.447 31.345 31.823 -0.053 0.000 0.686 141 V HN 0.580 nan 8.190 nan 0.000 0.481 142 A N -1.929 120.750 122.820 -0.236 0.000 2.390 142 A HA 0.207 4.527 4.320 -0.000 0.000 0.232 142 A C 1.787 179.199 177.584 -0.288 0.000 1.233 142 A CA 0.001 51.880 52.037 -0.264 0.000 0.907 142 A CB 0.146 18.948 19.000 -0.331 0.000 0.967 142 A HN 0.316 nan 8.150 nan 0.000 0.512 143 K N 0.321 120.558 120.400 -0.272 0.000 2.402 143 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 143 K C 0.580 177.116 176.600 -0.107 0.000 1.077 143 K CA 0.010 56.181 56.287 -0.193 0.000 1.051 143 K CB 0.588 32.969 32.500 -0.199 0.000 0.907 143 K HN 0.754 nan 8.250 nan 0.000 0.554 144 R N 0.636 121.080 120.500 -0.094 0.000 2.583 144 R HA 0.225 4.565 4.340 -0.000 0.000 0.268 144 R C -0.058 176.211 176.300 -0.052 0.000 1.101 144 R CA -0.364 55.700 56.100 -0.060 0.000 1.180 144 R CB 0.536 30.806 30.300 -0.050 0.000 1.128 144 R HN -0.310 nan 8.270 nan 0.000 0.568 145 D N 0.540 120.917 120.400 -0.038 0.000 2.106 145 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 145 D C -0.138 176.143 176.300 -0.031 0.000 0.977 145 D CA 1.359 55.339 54.000 -0.033 0.000 0.844 145 D CB 0.039 40.824 40.800 -0.026 0.000 1.002 145 D HN 0.422 nan 8.370 nan 0.000 0.461 146 K N 0.710 121.094 120.400 -0.027 0.000 2.350 146 K HA 0.458 4.778 4.320 -0.000 0.000 0.279 146 K C 0.463 177.047 176.600 -0.028 0.000 1.027 146 K CA 0.170 56.442 56.287 -0.025 0.000 0.969 146 K CB 0.979 33.467 32.500 -0.020 0.000 0.954 146 K HN 0.062 nan 8.250 nan 0.000 0.474 147 A N 1.559 124.364 122.820 -0.025 0.000 2.715 147 A HA -0.220 4.100 4.320 -0.000 0.000 0.301 147 A C 0.628 178.192 177.584 -0.033 0.000 1.515 147 A CA 0.982 53.003 52.037 -0.026 0.000 0.816 147 A CB -2.426 16.561 19.000 -0.023 0.000 1.004 147 A HN 0.858 nan 8.150 nan 0.000 0.483 148 S N -1.445 114.232 115.700 -0.039 0.000 2.580 148 S HA 0.616 5.085 4.470 -0.000 0.000 0.266 148 S C 0.147 174.718 174.600 -0.047 0.000 1.354 148 S CA 0.608 58.777 58.200 -0.052 0.000 1.008 148 S CB 1.137 64.301 63.200 -0.060 0.000 0.898 148 S HN 1.288 nan 8.310 nan 0.000 0.555 149 R N -0.467 120.000 120.500 -0.056 0.000 2.663 149 R HA 0.516 4.856 4.340 -0.000 0.000 0.267 149 R C -1.134 175.138 176.300 -0.047 0.000 1.038 149 R CA -0.216 55.859 56.100 -0.042 0.000 0.886 149 R CB 1.966 32.245 30.300 -0.035 0.000 1.249 149 R HN 0.807 nan 8.270 nan 0.000 0.463 150 S N 2.650 118.334 115.700 -0.026 0.000 2.562 150 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 150 S C 0.068 174.676 174.600 0.014 0.000 1.281 150 S CA -0.632 57.560 58.200 -0.012 0.000 1.045 150 S CB 0.327 63.528 63.200 0.003 0.000 0.962 150 S HN 0.405 nan 8.310 nan 0.000 0.503 151 I N 6.017 126.615 120.570 0.047 0.000 2.587 151 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 151 I C -1.886 174.292 176.117 0.102 0.000 1.134 151 I CA -2.153 59.211 61.300 0.105 0.000 1.410 151 I CB -0.271 37.854 38.000 0.209 0.000 1.392 151 I HN 0.461 nan 8.210 nan 0.000 0.545 152 P HA 0.037 nan 4.420 nan 0.000 0.267 152 P C 1.174 178.535 177.300 0.103 0.000 1.200 152 P CA 0.046 63.194 63.100 0.080 0.000 0.772 152 P CB 0.407 32.147 31.700 0.066 0.000 0.855 153 T N 0.258 114.856 114.554 0.075 0.000 2.699 153 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 153 T C 1.326 176.071 174.700 0.075 0.000 1.036 153 T CA 1.410 63.550 62.100 0.068 0.000 1.147 153 T CB -0.607 68.291 68.868 0.049 0.000 0.862 153 T HN 0.221 nan 8.240 nan 0.000 0.446 154 K N 0.634 121.084 120.400 0.084 0.000 2.103 154 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 154 K C 2.136 178.811 176.600 0.126 0.000 1.048 154 K CA 1.511 57.852 56.287 0.091 0.000 0.930 154 K CB -0.672 31.882 32.500 0.090 0.000 0.716 154 K HN 0.568 nan 8.250 nan 0.000 0.444 155 H N 0.233 119.327 119.070 0.040 0.000 2.539 155 H HA 0.198 4.754 4.556 -0.000 0.000 0.269 155 H C -0.296 175.059 175.328 0.046 0.000 0.980 155 H CA -0.091 55.983 56.048 0.045 0.000 1.152 155 H CB 0.309 30.101 29.762 0.049 0.000 1.407 155 H HN -0.117 nan 8.280 nan 0.000 0.564 156 R N 0.713 121.244 120.500 0.051 0.000 2.490 156 R HA 0.122 4.462 4.340 -0.000 0.000 0.278 156 R C -0.318 175.961 176.300 -0.035 0.000 1.069 156 R CA -0.832 55.279 56.100 0.017 0.000 1.080 156 R CB 0.979 31.310 30.300 0.051 0.000 1.030 156 R HN 0.180 nan 8.270 nan 0.000 0.491 157 L N 2.217 123.406 121.223 -0.056 0.000 2.464 157 L HA 0.139 4.479 4.340 -0.000 0.000 0.264 157 L C -0.370 176.503 176.870 0.004 0.000 1.199 157 L CA 0.341 55.152 54.840 -0.049 0.000 0.818 157 L CB 0.468 42.489 42.059 -0.065 0.000 1.102 157 L HN 0.556 nan 8.230 nan 0.000 0.473 158 N N 2.232 120.943 118.700 0.020 0.000 2.381 158 N HA 0.528 5.268 4.740 -0.000 0.000 0.294 158 N C -2.259 173.289 175.510 0.063 0.000 1.216 158 N CA -1.258 51.815 53.050 0.038 0.000 0.803 158 N CB 1.018 39.518 38.487 0.022 0.000 1.372 158 N HN 0.290 nan 8.380 nan 0.000 0.500 159 P HA -0.172 nan 4.420 nan 0.000 0.215 159 P C 0.718 177.981 177.300 -0.063 0.000 1.157 159 P CA 1.711 64.851 63.100 0.068 0.000 0.868 159 P CB 0.136 31.867 31.700 0.053 0.000 0.788 160 A N 0.060 122.846 122.820 -0.057 0.000 1.851 160 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 160 A C 2.107 179.663 177.584 -0.047 0.000 1.195 160 A CA 2.173 54.161 52.037 -0.080 0.000 0.622 160 A CB -1.616 17.357 19.000 -0.045 0.000 0.831 160 A HN 0.120 nan 8.150 nan 0.000 0.444 161 D N -0.094 120.306 120.400 -0.001 0.000 2.182 161 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 161 D C 2.159 178.504 176.300 0.076 0.000 0.986 161 D CA 1.444 55.462 54.000 0.031 0.000 0.847 161 D CB -0.185 40.628 40.800 0.022 0.000 0.942 161 D HN 0.471 nan 8.370 nan 0.000 0.467 162 A N 0.761 123.634 122.820 0.087 0.000 1.840 162 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 162 A C 2.586 180.270 177.584 0.167 0.000 1.198 162 A CA 0.882 53.045 52.037 0.209 0.000 0.608 162 A CB -0.830 18.375 19.000 0.342 0.000 0.839 162 A HN 0.094 nan 8.150 nan 0.000 0.443 163 V N 0.421 120.255 119.914 -0.134 0.000 2.278 163 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 163 V C 3.019 179.044 176.094 -0.115 0.000 1.062 163 V CA 2.303 64.391 62.300 -0.353 0.000 1.038 163 V CB -1.564 29.928 31.823 -0.551 0.000 0.646 163 V HN 0.650 nan 8.190 nan 0.000 0.447 164 A N -0.042 122.750 122.820 -0.048 0.000 1.837 164 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 164 A C 2.088 179.705 177.584 0.054 0.000 1.210 164 A CA 2.307 54.344 52.037 0.000 0.000 0.632 164 A CB -1.008 18.010 19.000 0.030 0.000 0.843 164 A HN 0.525 nan 8.150 nan 0.000 0.448 165 F N 0.930 120.882 119.950 0.003 0.000 2.048 165 F HA -0.316 4.211 4.527 -0.000 0.000 0.296 165 F C 2.003 177.830 175.800 0.044 0.000 1.109 165 F CA 2.303 60.322 58.000 0.032 0.000 1.214 165 F CB -0.556 38.475 39.000 0.052 0.000 0.963 165 F HN 0.260 nan 8.300 nan 0.000 0.491 166 I N 0.196 120.751 120.570 -0.024 0.000 2.076 166 I HA -0.320 3.850 4.170 -0.000 0.000 0.237 166 I C 2.533 178.558 176.117 -0.154 0.000 1.059 166 I CA 2.006 63.233 61.300 -0.123 0.000 1.317 166 I CB -1.011 37.020 38.000 0.051 0.000 1.037 166 I HN 0.279 nan 8.210 nan 0.000 0.398 167 E N 0.793 120.931 120.200 -0.104 0.000 2.147 167 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 167 E C 1.848 178.384 176.600 -0.105 0.000 1.005 167 E CA 1.538 57.876 56.400 -0.103 0.000 0.810 167 E CB -0.078 29.560 29.700 -0.103 0.000 0.736 167 E HN 0.316 nan 8.360 nan 0.000 0.460 168 S N -0.305 115.320 115.700 -0.125 0.000 2.954 168 S HA -0.004 4.466 4.470 -0.000 0.000 0.234 168 S C -0.621 173.896 174.600 -0.138 0.000 0.978 168 S CA 0.510 58.637 58.200 -0.122 0.000 1.045 168 S CB -0.220 62.920 63.200 -0.100 0.000 0.807 168 S HN 0.189 nan 8.310 nan 0.000 0.508 169 T N 1.962 116.457 114.554 -0.099 0.000 3.305 169 T HA 0.240 4.590 4.350 -0.000 0.000 0.309 169 T C -1.641 173.227 174.700 0.281 0.000 0.889 169 T CA -0.514 61.628 62.100 0.070 0.000 1.386 169 T CB -0.128 68.694 68.868 -0.077 0.000 0.929 169 T HN 0.257 nan 8.240 nan 0.000 0.538 170 Y N 1.373 121.613 120.300 -0.101 0.000 3.004 170 Y HA -0.133 4.417 4.550 -0.000 0.000 0.160 170 Y C 0.420 176.269 175.900 -0.086 0.000 1.739 170 Y CA 0.827 58.878 58.100 -0.081 0.000 0.959 170 Y CB -2.060 36.359 38.460 -0.069 0.000 1.460 170 Y HN 1.033 nan 8.280 nan 0.000 0.385 171 D N -3.246 117.152 120.400 -0.004 0.000 3.028 171 D HA 0.555 5.195 4.640 -0.000 0.000 0.328 171 D C -1.540 174.723 176.300 -0.062 0.000 1.380 171 D CA -0.531 53.449 54.000 -0.035 0.000 0.738 171 D CB 0.447 41.220 40.800 -0.044 0.000 1.312 171 D HN 0.127 nan 8.370 nan 0.000 0.454 172 V N 0.018 119.891 119.914 -0.068 0.000 3.078 172 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 172 V C 0.688 176.734 176.094 -0.081 0.000 1.138 172 V CA -0.432 61.825 62.300 -0.072 0.000 1.007 172 V CB 1.433 33.220 31.823 -0.060 0.000 1.045 172 V HN 0.870 nan 8.190 nan 0.000 0.432 173 E N 1.429 121.576 120.200 -0.089 0.000 4.347 173 E HA 0.227 4.577 4.350 -0.000 0.000 0.570 173 E C 0.282 176.838 176.600 -0.073 0.000 0.612 173 E CA -0.406 55.930 56.400 -0.107 0.000 3.726 173 E CB -0.219 29.401 29.700 -0.135 0.000 2.281 173 E HN 0.266 nan 8.360 nan 0.000 0.382 174 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 62.276 62.300 -0.040 0.000 1.235 174 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556