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 3cd6_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 0.000 175.837 175.800 0.062 0.000 0.967 10 F CA 0.000 58.044 58.000 0.074 0.000 1.383 10 F CB 0.000 39.065 39.000 0.108 0.000 1.145 11 H N 1.548 120.038 119.070 -0.967 0.000 2.428 11 H HA 0.069 4.625 4.556 -0.000 0.000 0.296 11 H C 1.583 176.730 175.328 -0.302 0.000 1.062 11 H CA 1.669 57.270 56.048 -0.744 0.000 1.350 11 H CB -0.545 28.675 29.762 -0.904 0.000 1.403 11 H HN 0.694 nan 8.280 nan 0.000 0.533 12 E N 0.397 120.171 120.200 -0.710 0.000 2.106 12 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 12 E C 1.459 177.948 176.600 -0.184 0.000 0.984 12 E CA 0.831 56.989 56.400 -0.403 0.000 0.806 12 E CB 0.222 29.677 29.700 -0.409 0.000 0.750 12 E HN 0.277 nan 8.360 nan 0.000 0.458 13 M N -0.290 119.228 119.600 -0.136 0.000 2.502 13 M HA 0.106 4.586 4.480 -0.000 0.000 0.243 13 M C 1.510 177.806 176.300 -0.005 0.000 1.130 13 M CA 0.564 55.843 55.300 -0.035 0.000 1.055 13 M CB 0.023 32.632 32.600 0.015 0.000 1.457 13 M HN -0.005 nan 8.290 nan 0.000 0.488 14 R N 1.248 121.714 120.500 -0.056 0.000 2.308 14 R HA 0.113 4.453 4.340 -0.000 0.000 0.202 14 R C 0.124 176.345 176.300 -0.131 0.000 0.898 14 R CA 0.124 56.177 56.100 -0.079 0.000 1.046 14 R CB 0.273 30.548 30.300 -0.041 0.000 1.026 14 R HN 0.586 nan 8.270 nan 0.000 0.512 15 E N 2.384 122.513 120.200 -0.119 0.000 2.290 15 E HA 0.225 4.575 4.350 -0.000 0.000 0.277 15 E C -2.426 174.042 176.600 -0.221 0.000 1.035 15 E CA -2.169 54.157 56.400 -0.123 0.000 0.873 15 E CB 0.501 30.179 29.700 -0.037 0.000 1.029 15 E HN -0.144 nan 8.360 nan 0.000 0.419 16 P HA -0.031 nan 4.420 nan 0.000 0.270 16 P C -0.862 176.024 177.300 -0.690 0.000 1.227 16 P CA 0.057 62.739 63.100 -0.696 0.000 0.788 16 P CB 0.431 31.456 31.700 -1.126 0.000 0.926 17 R N 0.252 120.491 120.500 -0.435 0.000 2.764 17 R HA 0.650 4.990 4.340 -0.000 0.000 0.270 17 R C -1.094 175.186 176.300 -0.032 0.000 1.014 17 R CA -1.023 55.010 56.100 -0.112 0.000 0.904 17 R CB 0.884 31.168 30.300 -0.025 0.000 1.236 17 R HN 0.180 nan 8.270 nan 0.000 0.466 18 I N 2.043 122.682 120.570 0.116 0.000 2.322 18 I HA 0.077 4.247 4.170 -0.000 0.000 0.292 18 I C 1.223 177.372 176.117 0.054 0.000 1.060 18 I CA -0.164 61.207 61.300 0.118 0.000 1.309 18 I CB 1.291 39.399 38.000 0.180 0.000 1.415 18 I HN 0.761 nan 8.210 nan 0.000 0.492 19 E N 6.610 126.819 120.200 0.014 0.000 2.030 19 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 19 E C 0.193 176.807 176.600 0.022 0.000 0.974 19 E CA 1.068 57.479 56.400 0.018 0.000 0.807 19 E CB 0.475 30.175 29.700 -0.000 0.000 0.771 19 E HN 0.674 nan 8.360 nan 0.000 0.451 20 K N -0.978 119.423 120.400 0.001 0.000 2.523 20 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 20 K C -1.254 175.311 176.600 -0.058 0.000 0.932 20 K CA -0.691 55.582 56.287 -0.022 0.000 0.812 20 K CB 2.231 34.719 32.500 -0.020 0.000 1.326 20 K HN -0.216 nan 8.250 nan 0.000 0.433 21 V N 2.562 122.425 119.914 -0.086 0.000 2.326 21 V HA 0.235 4.355 4.120 -0.000 0.000 0.281 21 V C -0.548 175.429 176.094 -0.195 0.000 1.015 21 V CA -0.830 61.388 62.300 -0.136 0.000 0.823 21 V CB 1.376 33.135 31.823 -0.107 0.000 1.009 21 V HN 0.602 nan 8.190 nan 0.000 0.436 22 V N 5.936 125.738 119.914 -0.187 0.000 2.406 22 V HA 0.406 4.525 4.120 -0.000 0.000 0.272 22 V C 0.027 176.005 176.094 -0.193 0.000 1.043 22 V CA -0.534 61.662 62.300 -0.173 0.000 0.915 22 V CB 1.532 33.274 31.823 -0.135 0.000 0.988 22 V HN 0.647 nan 8.190 nan 0.000 0.466 23 V N 3.639 123.438 119.914 -0.192 0.000 2.326 23 V HA 0.512 4.632 4.120 -0.000 0.000 0.281 23 V C -0.202 175.862 176.094 -0.050 0.000 1.015 23 V CA -0.511 61.693 62.300 -0.161 0.000 0.823 23 V CB 0.865 32.532 31.823 -0.259 0.000 1.009 23 V HN 0.998 nan 8.190 nan 0.000 0.436 24 H N 5.865 124.860 119.070 -0.126 0.000 2.622 24 H HA 0.697 5.253 4.556 -0.000 0.000 0.363 24 H C -1.696 173.591 175.328 -0.069 0.000 1.151 24 H CA -1.529 54.465 56.048 -0.091 0.000 1.184 24 H CB 2.351 32.059 29.762 -0.090 0.000 1.643 24 H HN 0.606 nan 8.280 nan 0.000 0.531 25 M N 3.479 122.665 119.600 -0.691 0.000 2.018 25 M HA 0.239 4.719 4.480 -0.000 0.000 0.311 25 M C 0.124 176.030 176.300 -0.656 0.000 0.928 25 M CA -0.704 54.250 55.300 -0.577 0.000 0.911 25 M CB 1.763 34.220 32.600 -0.239 0.000 1.447 25 M HN 0.823 nan 8.290 nan 0.000 0.407 26 G N 4.095 112.484 108.800 -0.686 0.000 2.639 26 G HA2 0.429 4.389 3.960 -0.000 0.000 0.312 26 G HA3 0.429 4.389 3.960 -0.000 0.000 0.312 26 G C 0.469 175.294 174.900 -0.125 0.000 0.911 26 G CA -0.285 44.685 45.100 -0.217 0.000 1.410 26 G HN 0.741 nan 8.290 nan 0.000 0.469 27 I N 1.413 121.912 120.570 -0.117 0.000 3.158 27 I HA 0.329 4.499 4.170 -0.000 0.000 0.224 27 I C 2.143 178.123 176.117 -0.228 0.000 1.041 27 I CA 1.067 62.288 61.300 -0.133 0.000 1.433 27 I CB 0.013 37.970 38.000 -0.072 0.000 1.288 27 I HN 0.508 nan 8.210 nan 0.000 0.424 28 G N -1.063 107.584 108.800 -0.256 0.000 3.246 28 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 28 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 28 G C -0.017 174.736 174.900 -0.245 0.000 0.978 28 G CA 0.060 44.983 45.100 -0.295 0.000 0.825 28 G HN 0.665 nan 8.290 nan 0.000 0.546 36 N N 1.498 120.212 118.700 0.024 0.000 2.395 36 N HA 0.148 4.888 4.740 -0.000 0.000 0.175 36 N C 1.302 176.817 175.510 0.009 0.000 1.029 36 N CA 1.135 54.193 53.050 0.015 0.000 0.897 36 N CB -0.061 38.435 38.487 0.016 0.000 0.991 36 N HN 0.624 nan 8.380 nan 0.000 0.441 37 A N 0.856 123.680 122.820 0.006 0.000 2.261 37 A HA 0.044 4.364 4.320 -0.000 0.000 0.208 37 A C 1.706 179.285 177.584 -0.009 0.000 1.223 37 A CA 0.024 52.059 52.037 -0.004 0.000 0.833 37 A CB -0.417 18.575 19.000 -0.014 0.000 0.830 37 A HN 0.313 nan 8.150 nan 0.000 0.483 38 E N -0.006 120.191 120.200 -0.005 0.000 2.158 38 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 38 E C 0.798 177.396 176.600 -0.003 0.000 0.982 38 E CA 0.801 57.197 56.400 -0.007 0.000 0.823 38 E CB -0.027 29.671 29.700 -0.004 0.000 0.766 38 E HN 0.613 nan 8.360 nan 0.000 0.468 39 D N 1.277 121.678 120.400 0.001 0.000 2.117 39 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 39 D C 2.176 178.481 176.300 0.008 0.000 0.987 39 D CA 1.193 55.195 54.000 0.004 0.000 0.829 39 D CB -0.112 40.691 40.800 0.005 0.000 0.961 39 D HN 0.335 nan 8.370 nan 0.000 0.460 40 I N -1.471 119.105 120.570 0.009 0.000 2.830 40 I HA -0.059 4.111 4.170 -0.000 0.000 0.263 40 I C 2.280 178.413 176.117 0.026 0.000 1.230 40 I CA 0.550 61.860 61.300 0.017 0.000 1.480 40 I CB -0.245 37.764 38.000 0.014 0.000 1.095 40 I HN -0.097 nan 8.210 nan 0.000 0.455 41 L N 1.387 122.619 121.223 0.015 0.000 2.162 41 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 41 L C 2.650 179.529 176.870 0.016 0.000 1.086 41 L CA 1.266 56.115 54.840 0.014 0.000 0.778 41 L CB -0.488 41.562 42.059 -0.014 0.000 0.928 41 L HN 0.390 nan 8.230 nan 0.000 0.446 42 G N -0.826 107.980 108.800 0.009 0.000 2.443 42 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 42 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 42 G C 1.350 176.266 174.900 0.026 0.000 1.131 42 G CA 0.318 45.424 45.100 0.009 0.000 0.775 42 G HN 0.386 nan 8.290 nan 0.000 0.547 43 E N -0.442 119.778 120.200 0.033 0.000 2.158 43 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 43 E C 2.205 178.844 176.600 0.066 0.000 0.982 43 E CA 0.238 56.662 56.400 0.040 0.000 0.823 43 E CB 0.056 29.774 29.700 0.030 0.000 0.766 43 E HN 0.468 nan 8.360 nan 0.000 0.468 44 I N 0.991 121.621 120.570 0.100 0.000 2.703 44 I HA -0.161 4.009 4.170 -0.000 0.000 0.259 44 I C 2.355 178.657 176.117 0.309 0.000 1.151 44 I CA 1.095 62.504 61.300 0.181 0.000 1.470 44 I CB 0.083 38.209 38.000 0.211 0.000 1.112 44 I HN 0.182 nan 8.210 nan 0.000 0.437 45 T N -2.472 112.193 114.554 0.186 0.000 2.837 45 T HA 0.256 4.606 4.350 -0.000 0.000 0.242 45 T C 1.484 176.226 174.700 0.071 0.000 1.044 45 T CA 0.807 62.959 62.100 0.087 0.000 1.202 45 T CB -0.038 68.759 68.868 -0.118 0.000 0.905 45 T HN 0.356 nan 8.240 nan 0.000 0.413 46 G N 1.149 109.966 108.800 0.029 0.000 2.321 46 G HA2 0.050 4.010 3.960 -0.000 0.000 0.174 46 G HA3 0.050 4.010 3.960 -0.000 0.000 0.174 46 G C -0.216 174.685 174.900 0.002 0.000 1.008 46 G CA 0.033 45.147 45.100 0.023 0.000 0.739 46 G HN 1.019 nan 8.290 nan 0.000 0.502 47 Q N -0.742 119.049 119.800 -0.015 0.000 2.511 47 Q HA 0.747 5.087 4.340 -0.000 0.000 0.289 47 Q C -0.212 175.774 176.000 -0.024 0.000 1.021 47 Q CA -1.280 54.510 55.803 -0.020 0.000 0.785 47 Q CB 1.138 29.859 28.738 -0.029 0.000 1.472 47 Q HN 0.123 nan 8.270 nan 0.000 0.411 48 M N 2.654 122.242 119.600 -0.020 0.000 2.252 48 M HA 0.212 4.692 4.480 -0.000 0.000 0.348 48 M C -2.015 174.269 176.300 -0.026 0.000 1.334 48 M CA -1.084 54.205 55.300 -0.019 0.000 1.071 48 M CB 0.558 33.149 32.600 -0.014 0.000 1.763 48 M HN 0.600 nan 8.290 nan 0.000 0.452 49 P HA 0.446 nan 4.420 nan 0.000 0.280 49 P C -1.575 175.713 177.300 -0.020 0.000 1.272 49 P CA -0.509 62.575 63.100 -0.027 0.000 0.819 49 P CB 1.012 32.697 31.700 -0.024 0.000 1.122 50 V N -1.637 118.266 119.914 -0.018 0.000 2.735 50 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 50 V C 0.297 176.388 176.094 -0.005 0.000 1.061 50 V CA -1.205 61.087 62.300 -0.013 0.000 0.913 50 V CB 1.826 33.639 31.823 -0.017 0.000 1.005 50 V HN 0.383 nan 8.190 nan 0.000 0.428 51 R N 1.628 122.126 120.500 -0.003 0.000 2.679 51 R HA 0.545 4.885 4.340 -0.000 0.000 0.269 51 R C -0.232 176.071 176.300 0.005 0.000 1.076 51 R CA -0.095 56.006 56.100 0.002 0.000 1.160 51 R CB 0.706 31.006 30.300 0.000 0.000 1.054 51 R HN 0.912 nan 8.270 nan 0.000 0.507 52 T N 2.374 116.936 114.554 0.014 0.000 2.847 52 T HA 0.359 4.709 4.350 -0.000 0.000 0.291 52 T C 0.009 174.714 174.700 0.007 0.000 0.998 52 T CA -0.865 61.244 62.100 0.015 0.000 0.967 52 T CB 1.735 70.630 68.868 0.046 0.000 0.954 52 T HN 0.227 nan 8.240 nan 0.000 0.441 53 K N 1.489 121.886 120.400 -0.004 0.000 2.209 53 K HA 0.885 5.205 4.320 -0.000 0.000 0.238 53 K C -0.116 176.477 176.600 -0.012 0.000 1.028 53 K CA -0.925 55.356 56.287 -0.009 0.000 0.935 53 K CB 1.033 33.525 32.500 -0.013 0.000 1.162 53 K HN 0.667 nan 8.250 nan 0.000 0.485 54 A N 0.697 123.507 122.820 -0.015 0.000 2.569 54 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 54 A C -1.342 176.230 177.584 -0.019 0.000 1.136 54 A CA -0.793 51.234 52.037 -0.017 0.000 0.710 54 A CB 1.362 20.352 19.000 -0.016 0.000 1.303 54 A HN 0.596 nan 8.150 nan 0.000 0.413 55 K N 0.226 120.614 120.400 -0.019 0.000 2.350 55 K HA 0.767 5.087 4.320 -0.000 0.000 0.241 55 K C -1.105 175.485 176.600 -0.017 0.000 0.994 55 K CA -0.828 55.448 56.287 -0.018 0.000 0.839 55 K CB 1.632 34.122 32.500 -0.017 0.000 1.244 55 K HN 0.752 nan 8.250 nan 0.000 0.443 56 R N 0.063 120.554 120.500 -0.016 0.000 1.200 56 R HA -0.112 4.228 4.340 -0.000 0.000 0.419 56 R C -1.080 175.210 176.300 -0.015 0.000 1.345 56 R CA 0.270 56.361 56.100 -0.014 0.000 1.193 56 R CB -1.265 29.029 30.300 -0.011 0.000 3.456 56 R HN 0.703 nan 8.270 nan 0.000 0.497 57 T N 3.383 117.928 114.554 -0.015 0.000 2.817 57 T HA 0.339 4.689 4.350 -0.000 0.000 0.295 57 T C 0.483 175.177 174.700 -0.009 0.000 0.958 57 T CA -0.482 61.608 62.100 -0.017 0.000 1.157 57 T CB 0.570 69.428 68.868 -0.017 0.000 0.898 57 T HN 0.305 nan 8.240 nan 0.000 0.536 58 V N 2.227 122.136 119.914 -0.008 0.000 2.581 58 V HA 0.640 4.760 4.120 -0.000 0.000 0.303 58 V C 1.249 177.353 176.094 0.017 0.000 1.041 58 V CA -1.051 61.252 62.300 0.004 0.000 0.907 58 V CB 1.777 33.603 31.823 0.005 0.000 0.994 58 V HN 0.949 nan 8.190 nan 0.000 0.442 59 G N 1.571 110.389 108.800 0.029 0.000 3.279 59 G HA2 0.104 4.064 3.960 -0.000 0.000 0.230 59 G HA3 0.104 4.064 3.960 -0.000 0.000 0.230 59 G C 0.475 175.421 174.900 0.076 0.000 1.230 59 G CA 0.114 45.243 45.100 0.049 0.000 0.891 59 G HN 0.934 nan 8.290 nan 0.000 0.518 60 E N -0.816 119.434 120.200 0.083 0.000 2.830 60 E HA 0.301 4.651 4.350 -0.000 0.000 0.225 60 E C 0.188 176.913 176.600 0.210 0.000 1.109 60 E CA -1.323 55.146 56.400 0.115 0.000 1.392 60 E CB -0.419 29.324 29.700 0.072 0.000 1.349 60 E HN 0.129 nan 8.360 nan 0.000 0.433 61 F N 1.522 121.484 119.950 0.021 0.000 3.093 61 F HA -0.251 4.276 4.527 -0.000 0.000 0.287 61 F C -0.582 175.234 175.800 0.027 0.000 0.882 61 F CA 0.651 58.667 58.000 0.027 0.000 1.063 61 F CB -0.329 38.693 39.000 0.038 0.000 1.097 61 F HN 0.337 nan 8.300 nan 0.000 0.604 62 D N 1.767 122.147 120.400 -0.034 0.000 2.634 62 D HA 0.264 4.904 4.640 -0.000 0.000 0.318 62 D C 1.152 177.393 176.300 -0.097 0.000 1.226 62 D CA 0.071 54.023 54.000 -0.079 0.000 0.899 62 D CB -0.224 40.566 40.800 -0.017 0.000 1.025 62 D HN 0.560 nan 8.370 nan 0.000 0.501 63 I N -1.759 118.708 120.570 -0.170 0.000 3.603 63 I HA 0.277 4.447 4.170 -0.000 0.000 0.297 63 I C 1.020 177.073 176.117 -0.108 0.000 1.269 63 I CA -0.249 60.976 61.300 -0.125 0.000 1.361 63 I CB 0.209 38.127 38.000 -0.137 0.000 1.063 63 I HN -0.168 nan 8.210 nan 0.000 0.448 64 R N 2.116 122.542 120.500 -0.123 0.000 2.312 64 R HA 0.173 4.513 4.340 -0.000 0.000 0.311 64 R C 0.918 177.182 176.300 -0.061 0.000 1.004 64 R CA -0.161 55.886 56.100 -0.088 0.000 0.902 64 R CB 1.371 31.613 30.300 -0.097 0.000 1.073 64 R HN 0.279 nan 8.270 nan 0.000 0.457 65 E N 2.533 122.706 120.200 -0.045 0.000 2.011 65 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 65 E C 0.337 176.920 176.600 -0.029 0.000 0.979 65 E CA 0.659 57.039 56.400 -0.034 0.000 0.822 65 E CB -0.119 29.564 29.700 -0.028 0.000 0.782 65 E HN 0.760 nan 8.360 nan 0.000 0.459 66 G N 2.251 111.036 108.800 -0.026 0.000 2.865 66 G HA2 0.159 4.119 3.960 -0.000 0.000 0.292 66 G HA3 0.159 4.119 3.960 -0.000 0.000 0.292 66 G C -1.135 173.752 174.900 -0.021 0.000 0.800 66 G CA -0.074 45.013 45.100 -0.021 0.000 1.838 66 G HN 0.336 nan 8.290 nan 0.000 0.535 67 D N 1.430 121.819 120.400 -0.019 0.000 2.859 67 D HA 0.289 4.928 4.640 -0.000 0.000 0.223 67 D C -3.242 173.054 176.300 -0.006 0.000 1.218 67 D CA -2.228 51.763 54.000 -0.015 0.000 0.850 67 D CB 1.727 42.513 40.800 -0.024 0.000 1.656 67 D HN -0.075 nan 8.370 nan 0.000 0.484 68 P HA 0.227 nan 4.420 nan 0.000 0.263 68 P C 0.427 177.735 177.300 0.014 0.000 1.247 68 P CA 0.120 63.225 63.100 0.008 0.000 0.876 68 P CB 0.373 32.080 31.700 0.012 0.000 0.928 69 I N 1.424 121.998 120.570 0.007 0.000 3.081 69 I HA 0.209 4.379 4.170 -0.000 0.000 0.274 69 I C 1.300 177.415 176.117 -0.004 0.000 1.178 69 I CA 0.617 61.915 61.300 -0.002 0.000 1.460 69 I CB 0.311 38.306 38.000 -0.008 0.000 1.137 69 I HN 0.405 nan 8.210 nan 0.000 0.443 70 G N 0.100 108.909 108.800 0.014 0.000 2.782 70 G HA2 0.781 4.741 3.960 -0.000 0.000 0.304 70 G HA3 0.781 4.741 3.960 -0.000 0.000 0.304 70 G C -1.956 172.957 174.900 0.021 0.000 1.315 70 G CA 0.011 45.117 45.100 0.010 0.000 0.791 70 G HN 0.143 nan 8.290 nan 0.000 0.519 71 A N -0.528 122.302 122.820 0.017 0.000 2.594 71 A HA 0.893 5.213 4.320 -0.000 0.000 0.295 71 A C -0.767 176.840 177.584 0.039 0.000 1.071 71 A CA -0.335 51.712 52.037 0.017 0.000 0.685 71 A CB 1.965 20.958 19.000 -0.012 0.000 1.285 71 A HN 1.357 nan 8.150 nan 0.000 0.405 72 K N -0.409 120.007 120.400 0.027 0.000 2.509 72 K HA 0.860 5.180 4.320 -0.000 0.000 0.266 72 K C -1.708 174.872 176.600 -0.034 0.000 0.987 72 K CA -0.862 55.436 56.287 0.018 0.000 0.868 72 K CB 2.271 34.792 32.500 0.035 0.000 1.421 72 K HN 0.572 nan 8.250 nan 0.000 0.444 73 V N 1.053 120.925 119.914 -0.069 0.000 2.668 73 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 73 V C -1.006 175.009 176.094 -0.132 0.000 1.071 73 V CA -0.699 61.540 62.300 -0.103 0.000 0.894 73 V CB 1.929 33.667 31.823 -0.142 0.000 1.008 73 V HN 0.977 nan 8.190 nan 0.000 0.425 74 T N 3.253 117.743 114.554 -0.107 0.000 2.770 74 T HA 0.761 5.111 4.350 -0.000 0.000 0.297 74 T C -0.615 174.020 174.700 -0.107 0.000 0.997 74 T CA -0.468 61.569 62.100 -0.106 0.000 0.949 74 T CB 0.592 69.418 68.868 -0.069 0.000 0.941 74 T HN 0.362 nan 8.240 nan 0.000 0.457 75 L N 3.617 124.756 121.223 -0.141 0.000 2.289 75 L HA 0.631 4.971 4.340 -0.000 0.000 0.285 75 L C 0.712 177.545 176.870 -0.061 0.000 1.049 75 L CA -0.810 53.958 54.840 -0.120 0.000 0.804 75 L CB 1.248 43.189 42.059 -0.196 0.000 1.195 75 L HN 0.539 nan 8.230 nan 0.000 0.428 76 R N 1.485 121.967 120.500 -0.031 0.000 2.807 76 R HA 0.461 4.801 4.340 -0.000 0.000 0.276 76 R C -0.629 175.679 176.300 0.013 0.000 0.979 76 R CA -0.687 55.411 56.100 -0.003 0.000 0.928 76 R CB 1.892 32.193 30.300 0.001 0.000 1.191 76 R HN 0.738 nan 8.270 nan 0.000 0.471 77 D N 0.423 120.840 120.400 0.029 0.000 4.134 77 D HA -0.315 4.325 4.640 -0.000 0.000 0.141 77 D C 0.750 177.076 176.300 0.044 0.000 0.779 77 D CA 2.112 56.134 54.000 0.037 0.000 1.126 77 D CB -0.345 40.472 40.800 0.029 0.000 0.523 77 D HN 0.720 nan 8.370 nan 0.000 0.513 78 E N -0.652 119.571 120.200 0.037 0.000 2.072 78 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 78 E C 2.011 178.640 176.600 0.049 0.000 0.982 78 E CA 0.979 57.404 56.400 0.041 0.000 0.803 78 E CB -0.067 29.652 29.700 0.032 0.000 0.755 78 E HN 0.354 nan 8.360 nan 0.000 0.453 79 M N 0.115 119.739 119.600 0.039 0.000 2.539 79 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 79 M C 2.071 178.405 176.300 0.057 0.000 1.069 79 M CA 0.728 56.053 55.300 0.041 0.000 1.081 79 M CB -0.506 32.099 32.600 0.008 0.000 1.412 79 M HN 0.085 nan 8.290 nan 0.000 0.482 80 A N 0.123 122.978 122.820 0.059 0.000 1.901 80 A HA -0.011 4.309 4.320 -0.000 0.000 0.210 80 A C 2.049 179.724 177.584 0.151 0.000 1.208 80 A CA 0.563 52.648 52.037 0.079 0.000 0.644 80 A CB -0.220 18.810 19.000 0.049 0.000 0.863 80 A HN 0.433 nan 8.150 nan 0.000 0.454 81 E N 0.120 120.389 120.200 0.116 0.000 2.107 81 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 81 E C 1.705 178.355 176.600 0.085 0.000 0.982 81 E CA 1.060 57.521 56.400 0.102 0.000 0.809 81 E CB -0.122 29.622 29.700 0.073 0.000 0.756 81 E HN 0.675 nan 8.360 nan 0.000 0.459 82 E N -0.145 120.108 120.200 0.088 0.000 2.338 82 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 82 E C 1.507 178.164 176.600 0.096 0.000 1.007 82 E CA 0.401 56.839 56.400 0.064 0.000 0.849 82 E CB 0.016 29.751 29.700 0.060 0.000 0.774 82 E HN 0.183 nan 8.360 nan 0.000 0.506 83 F N 0.612 120.565 119.950 0.005 0.000 2.262 83 F HA 0.034 4.561 4.527 -0.000 0.000 0.292 83 F C 1.753 177.571 175.800 0.031 0.000 1.081 83 F CA 0.708 58.716 58.000 0.013 0.000 1.355 83 F CB 0.101 39.108 39.000 0.011 0.000 1.069 83 F HN -0.118 nan 8.300 nan 0.000 0.506 84 L N 0.081 121.408 121.223 0.173 0.000 2.362 84 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 84 L C 2.171 179.033 176.870 -0.013 0.000 1.134 84 L CA 0.964 55.872 54.840 0.114 0.000 0.807 84 L CB -0.649 41.527 42.059 0.196 0.000 0.927 84 L HN 0.280 nan 8.230 nan 0.000 0.447 85 Q N -0.526 119.232 119.800 -0.069 0.000 2.230 85 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 85 Q C 1.405 177.319 176.000 -0.144 0.000 0.963 85 Q CA 1.758 57.477 55.803 -0.140 0.000 0.866 85 Q CB 0.115 28.756 28.738 -0.161 0.000 0.931 85 Q HN 0.552 nan 8.270 nan 0.000 0.452 86 T N -3.815 110.635 114.554 -0.174 0.000 3.174 86 T HA 0.569 4.919 4.350 -0.000 0.000 0.269 86 T C 0.844 175.387 174.700 -0.261 0.000 1.017 86 T CA 0.199 62.180 62.100 -0.198 0.000 0.899 86 T CB 0.995 69.743 68.868 -0.199 0.000 1.077 86 T HN 0.144 nan 8.240 nan 0.000 0.552 87 A N 0.767 123.452 122.820 -0.225 0.000 2.009 87 A HA 0.540 4.860 4.320 -0.000 0.000 0.197 87 A C 1.789 179.413 177.584 0.066 0.000 1.471 87 A CA -0.129 51.830 52.037 -0.130 0.000 0.973 87 A CB -0.242 18.628 19.000 -0.216 0.000 1.020 87 A HN 0.381 nan 8.150 nan 0.000 0.476 88 L N 0.052 121.285 121.223 0.017 0.000 2.093 88 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 88 L C -0.757 176.046 176.870 -0.112 0.000 1.085 88 L CA 1.194 55.989 54.840 -0.074 0.000 0.755 88 L CB -1.060 40.989 42.059 -0.016 0.000 0.904 88 L HN 0.236 nan 8.230 nan 0.000 0.435 89 P HA -0.100 nan 4.420 nan 0.000 0.223 89 P C 1.628 178.897 177.300 -0.052 0.000 1.151 89 P CA 0.990 64.057 63.100 -0.056 0.000 0.787 89 P CB 0.120 31.796 31.700 -0.041 0.000 0.788 90 L N -2.015 119.185 121.223 -0.039 0.000 2.551 90 L HA 0.076 4.416 4.340 -0.000 0.000 0.228 90 L C 0.957 177.827 176.870 0.000 0.000 1.153 90 L CA -0.046 54.791 54.840 -0.005 0.000 0.851 90 L CB -0.513 41.564 42.059 0.029 0.000 0.959 90 L HN -0.064 nan 8.230 nan 0.000 0.451 91 A N -0.119 122.652 122.820 -0.081 0.000 2.414 91 A HA 0.518 4.838 4.320 -0.000 0.000 0.306 91 A C -0.604 176.895 177.584 -0.141 0.000 1.054 91 A CA -0.555 51.412 52.037 -0.116 0.000 0.724 91 A CB 0.930 19.761 19.000 -0.282 0.000 1.267 91 A HN 0.162 nan 8.150 nan 0.000 0.418 92 E N 2.237 122.392 120.200 -0.075 0.000 1.993 92 E HA 0.310 4.660 4.350 -0.000 0.000 0.271 92 E C -0.907 175.660 176.600 -0.055 0.000 1.008 92 E CA -0.175 56.191 56.400 -0.055 0.000 0.814 92 E CB 0.611 30.299 29.700 -0.020 0.000 1.098 92 E HN 0.546 nan 8.360 nan 0.000 0.407 93 L N 2.668 123.838 121.223 -0.088 0.000 2.513 93 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 93 L C 0.459 177.343 176.870 0.023 0.000 1.187 93 L CA -0.039 54.766 54.840 -0.059 0.000 0.895 93 L CB 0.360 42.359 42.059 -0.100 0.000 1.147 93 L HN 0.497 nan 8.230 nan 0.000 0.483 94 A N 2.495 125.360 122.820 0.075 0.000 2.313 94 A HA 0.589 4.909 4.320 -0.000 0.000 0.323 94 A C 0.825 178.545 177.584 0.227 0.000 1.133 94 A CA -0.461 51.641 52.037 0.110 0.000 0.847 94 A CB 1.156 20.207 19.000 0.086 0.000 1.308 94 A HN 0.740 nan 8.150 nan 0.000 0.475 95 T N 0.561 115.213 114.554 0.163 0.000 2.942 95 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 95 T C 1.942 176.784 174.700 0.237 0.000 1.062 95 T CA 1.745 63.944 62.100 0.165 0.000 1.139 95 T CB -0.236 68.651 68.868 0.033 0.000 0.883 95 T HN 0.905 nan 8.240 nan 0.000 0.468 96 S N 1.515 117.317 115.700 0.170 0.000 2.522 96 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 96 S C 1.705 176.403 174.600 0.163 0.000 0.986 96 S CA 0.294 58.580 58.200 0.144 0.000 0.929 96 S CB -0.380 62.875 63.200 0.092 0.000 0.769 96 S HN 0.454 nan 8.310 nan 0.000 0.529 97 Q N -0.076 119.839 119.800 0.191 0.000 2.444 97 Q HA 0.275 4.615 4.340 -0.000 0.000 0.206 97 Q C -0.914 175.082 176.000 -0.006 0.000 0.948 97 Q CA 0.126 55.984 55.803 0.091 0.000 0.946 97 Q CB 0.047 28.810 28.738 0.042 0.000 1.027 97 Q HN 0.565 nan 8.270 nan 0.000 0.513 98 F N 0.238 120.253 119.950 0.109 0.000 2.422 98 F HA 0.206 4.733 4.527 -0.000 0.000 0.333 98 F C 0.594 176.452 175.800 0.096 0.000 1.095 98 F CA -1.189 56.883 58.000 0.121 0.000 1.038 98 F CB 1.052 40.092 39.000 0.066 0.000 1.156 98 F HN -0.155 nan 8.300 nan 0.000 0.483 99 D N 0.878 121.439 120.400 0.268 0.000 2.348 99 D HA 0.074 4.714 4.640 -0.000 0.000 0.249 99 D C 0.643 177.044 176.300 0.170 0.000 1.110 99 D CA -0.137 53.965 54.000 0.170 0.000 0.967 99 D CB 0.976 41.850 40.800 0.124 0.000 1.139 99 D HN 0.514 nan 8.370 nan 0.000 0.466 100 D N 0.183 120.649 120.400 0.110 0.000 2.348 100 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 100 D C 0.797 177.143 176.300 0.076 0.000 0.970 100 D CA 0.947 54.997 54.000 0.084 0.000 0.889 100 D CB 0.350 41.186 40.800 0.061 0.000 0.912 100 D HN 0.393 nan 8.370 nan 0.000 0.524 101 T N -1.256 113.349 114.554 0.085 0.000 3.086 101 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 101 T C 1.429 176.176 174.700 0.077 0.000 1.074 101 T CA 0.411 62.549 62.100 0.064 0.000 0.988 101 T CB 1.062 69.961 68.868 0.052 0.000 0.988 101 T HN 0.201 nan 8.240 nan 0.000 0.530 102 G N 1.915 110.806 108.800 0.152 0.000 2.140 102 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.211 102 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.211 102 G C -0.335 174.769 174.900 0.341 0.000 1.013 102 G CA -0.530 44.713 45.100 0.238 0.000 0.705 102 G HN 0.575 nan 8.290 nan 0.000 0.508 103 N N -0.591 118.278 118.700 0.283 0.000 2.459 103 N HA 0.854 5.594 4.740 -0.000 0.000 0.288 103 N C -0.387 175.261 175.510 0.230 0.000 1.186 103 N CA -0.578 52.612 53.050 0.233 0.000 0.917 103 N CB 1.207 39.735 38.487 0.068 0.000 1.219 103 N HN 0.483 nan 8.380 nan 0.000 0.525 104 F N -2.165 117.696 119.950 -0.148 0.000 2.619 104 F HA 0.720 5.247 4.527 -0.000 0.000 0.308 104 F C -0.744 175.003 175.800 -0.089 0.000 1.097 104 F CA -1.005 56.814 58.000 -0.301 0.000 0.953 104 F CB 1.741 40.252 39.000 -0.815 0.000 1.287 104 F HN 0.291 nan 8.300 nan 0.000 0.446 105 S N 2.683 118.391 115.700 0.015 0.000 2.538 105 S HA 0.836 5.306 4.470 -0.000 0.000 0.288 105 S C -1.438 173.263 174.600 0.168 0.000 1.108 105 S CA -0.587 57.590 58.200 -0.038 0.000 0.971 105 S CB 0.989 64.142 63.200 -0.079 0.000 1.041 105 S HN 0.788 nan 8.310 nan 0.000 0.483 106 F N 1.524 121.468 119.950 -0.011 0.000 2.569 106 F HA 0.964 5.491 4.527 -0.000 0.000 0.312 106 F C 0.131 175.948 175.800 0.028 0.000 1.109 106 F CA -0.376 57.642 58.000 0.029 0.000 0.919 106 F CB 1.311 40.352 39.000 0.070 0.000 1.211 106 F HN 0.903 nan 8.300 nan 0.000 0.446 129 D N 4.069 124.427 120.400 -0.070 0.000 2.277 129 D HA 0.408 5.048 4.640 -0.000 0.000 0.249 129 D C -0.454 175.741 176.300 -0.176 0.000 1.134 129 D CA -0.009 53.946 54.000 -0.075 0.000 0.863 129 D CB 2.601 43.446 40.800 0.074 0.000 1.143 129 D HN 0.148 nan 8.370 nan 0.000 0.458 130 V N 2.755 122.420 119.914 -0.415 0.000 2.376 130 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 130 V C 0.169 175.853 176.094 -0.683 0.000 1.015 130 V CA -0.581 61.368 62.300 -0.586 0.000 0.834 130 V CB 1.626 32.904 31.823 -0.908 0.000 1.001 130 V HN 0.465 nan 8.190 nan 0.000 0.428 131 T N 4.153 118.454 114.554 -0.422 0.000 2.807 131 T HA 0.692 5.042 4.350 -0.000 0.000 0.279 131 T C -0.338 174.138 174.700 -0.373 0.000 0.993 131 T CA -0.536 61.333 62.100 -0.385 0.000 0.970 131 T CB 1.977 70.699 68.868 -0.243 0.000 0.950 131 T HN 0.333 nan 8.240 nan 0.000 0.441 132 V N 3.285 122.890 119.914 -0.514 0.000 2.555 132 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 132 V C 0.045 175.990 176.094 -0.247 0.000 1.038 132 V CA -1.033 61.031 62.300 -0.394 0.000 0.887 132 V CB 1.835 33.340 31.823 -0.530 0.000 0.991 132 V HN 0.896 nan 8.190 nan 0.000 0.434 133 N N 4.823 123.459 118.700 -0.108 0.000 2.546 133 N HA 0.452 5.192 4.740 -0.000 0.000 0.238 133 N C -1.253 174.238 175.510 -0.031 0.000 0.984 133 N CA -0.404 52.610 53.050 -0.060 0.000 0.935 133 N CB 0.877 39.331 38.487 -0.054 0.000 1.122 133 N HN 0.598 nan 8.380 nan 0.000 0.510 134 L N 3.013 124.244 121.223 0.013 0.000 2.307 134 L HA 0.651 4.991 4.340 -0.000 0.000 0.282 134 L C -0.054 176.724 176.870 -0.153 0.000 1.051 134 L CA -0.645 54.191 54.840 -0.006 0.000 0.804 134 L CB 1.714 43.854 42.059 0.136 0.000 1.197 134 L HN 0.182 nan 8.230 nan 0.000 0.431 135 V N 3.114 122.883 119.914 -0.242 0.000 3.258 135 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 135 V C -0.886 175.045 176.094 -0.272 0.000 1.376 135 V CA -0.733 61.369 62.300 -0.330 0.000 1.063 135 V CB 3.014 34.453 31.823 -0.640 0.000 1.103 135 V HN 0.739 nan 8.190 nan 0.000 0.451 136 R N 2.974 123.333 120.500 -0.235 0.000 2.490 136 R HA 0.322 4.662 4.340 -0.000 0.000 0.278 136 R C -2.052 174.236 176.300 -0.020 0.000 1.069 136 R CA -1.438 54.560 56.100 -0.169 0.000 1.080 136 R CB 0.603 30.723 30.300 -0.299 0.000 1.030 136 R HN 0.478 nan 8.270 nan 0.000 0.491 137 P HA -0.130 nan 4.420 nan 0.000 0.279 137 P C -0.029 177.331 177.300 0.100 0.000 1.334 137 P CA 0.981 64.110 63.100 0.048 0.000 0.744 137 P CB -0.071 31.642 31.700 0.022 0.000 1.173 138 G N -2.329 106.567 108.800 0.161 0.000 5.102 138 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.212 138 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.212 138 G C -0.069 174.956 174.900 0.208 0.000 0.832 138 G CA -0.102 45.086 45.100 0.147 0.000 0.718 138 G HN 0.050 nan 8.290 nan 0.000 0.506 139 Y N 0.735 121.059 120.300 0.040 0.000 2.511 139 Y HA 0.189 4.739 4.550 -0.000 0.000 0.279 139 Y C 2.357 178.266 175.900 0.015 0.000 1.157 139 Y CA -0.035 58.083 58.100 0.030 0.000 1.300 139 Y CB 0.112 38.585 38.460 0.021 0.000 1.052 139 Y HN 0.377 nan 8.280 nan 0.000 0.529 140 R N -0.750 119.784 120.500 0.055 0.000 2.115 140 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 140 R C 1.648 177.908 176.300 -0.067 0.000 1.111 140 R CA 1.483 57.569 56.100 -0.023 0.000 0.976 140 R CB -0.276 30.028 30.300 0.007 0.000 0.870 140 R HN 0.208 nan 8.270 nan 0.000 0.445 141 V N 0.728 120.616 119.914 -0.043 0.000 2.688 141 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 141 V C 2.141 178.181 176.094 -0.090 0.000 1.084 141 V CA 1.899 64.169 62.300 -0.050 0.000 1.103 141 V CB -0.426 31.382 31.823 -0.025 0.000 0.688 141 V HN 0.541 nan 8.190 nan 0.000 0.480 142 A N -1.422 121.295 122.820 -0.172 0.000 2.140 142 A HA 0.138 4.458 4.320 -0.000 0.000 0.209 142 A C 2.008 179.436 177.584 -0.260 0.000 1.181 142 A CA 0.174 52.074 52.037 -0.228 0.000 0.824 142 A CB 0.076 18.884 19.000 -0.321 0.000 0.879 142 A HN 0.323 nan 8.150 nan 0.000 0.480 143 K N 0.599 120.830 120.400 -0.281 0.000 2.353 143 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 143 K C 0.821 177.351 176.600 -0.117 0.000 1.031 143 K CA 0.059 56.218 56.287 -0.212 0.000 1.079 143 K CB 0.194 32.553 32.500 -0.235 0.000 0.857 143 K HN 0.765 nan 8.250 nan 0.000 0.535 144 R N 0.444 120.887 120.500 -0.095 0.000 2.574 144 R HA 0.199 4.539 4.340 -0.000 0.000 0.266 144 R C -0.030 176.239 176.300 -0.052 0.000 1.157 144 R CA -0.383 55.681 56.100 -0.060 0.000 1.187 144 R CB 0.440 30.712 30.300 -0.047 0.000 1.179 144 R HN -0.296 nan 8.270 nan 0.000 0.600 145 D N 0.143 120.520 120.400 -0.038 0.000 2.232 145 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 145 D C -0.154 176.128 176.300 -0.029 0.000 0.982 145 D CA 1.101 55.081 54.000 -0.033 0.000 0.892 145 D CB 0.018 40.803 40.800 -0.026 0.000 1.040 145 D HN 0.367 nan 8.370 nan 0.000 0.463 146 K N 0.912 121.297 120.400 -0.025 0.000 2.379 146 K HA 0.403 4.723 4.320 -0.000 0.000 0.284 146 K C 0.262 176.848 176.600 -0.024 0.000 1.044 146 K CA 0.236 56.510 56.287 -0.022 0.000 0.974 146 K CB 0.934 33.423 32.500 -0.018 0.000 0.962 146 K HN 0.134 nan 8.250 nan 0.000 0.474 147 A N 2.042 124.849 122.820 -0.022 0.000 2.640 147 A HA -0.193 4.127 4.320 -0.000 0.000 0.300 147 A C 0.432 178.000 177.584 -0.027 0.000 1.499 147 A CA 0.849 52.873 52.037 -0.022 0.000 0.759 147 A CB -2.328 16.660 19.000 -0.019 0.000 1.048 147 A HN 0.780 nan 8.150 nan 0.000 0.450 148 S N -1.223 114.458 115.700 -0.033 0.000 2.572 148 S HA 0.697 5.167 4.470 -0.000 0.000 0.279 148 S C 0.040 174.619 174.600 -0.036 0.000 1.341 148 S CA 0.087 58.261 58.200 -0.042 0.000 1.043 148 S CB 1.530 64.699 63.200 -0.052 0.000 0.887 148 S HN 0.992 nan 8.310 nan 0.000 0.516 149 R N 0.309 120.785 120.500 -0.040 0.000 2.707 149 R HA 0.550 4.890 4.340 -0.000 0.000 0.272 149 R C -0.805 175.478 176.300 -0.028 0.000 1.011 149 R CA -0.294 55.789 56.100 -0.028 0.000 0.893 149 R CB 2.160 32.446 30.300 -0.022 0.000 1.233 149 R HN 0.796 nan 8.270 nan 0.000 0.464 150 S N 2.706 118.399 115.700 -0.012 0.000 2.584 150 S HA 0.400 4.870 4.470 -0.000 0.000 0.273 150 S C 0.104 174.722 174.600 0.030 0.000 1.311 150 S CA -0.596 57.606 58.200 0.005 0.000 1.034 150 S CB 0.311 63.519 63.200 0.013 0.000 0.939 150 S HN 0.388 nan 8.310 nan 0.000 0.513 151 I N 5.705 126.318 120.570 0.071 0.000 2.517 151 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 151 I C -1.912 174.267 176.117 0.104 0.000 1.106 151 I CA -2.341 59.028 61.300 0.115 0.000 1.402 151 I CB -0.251 37.882 38.000 0.221 0.000 1.399 151 I HN 0.443 nan 8.210 nan 0.000 0.535 152 P HA 0.046 nan 4.420 nan 0.000 0.267 152 P C 1.173 178.531 177.300 0.097 0.000 1.200 152 P CA 0.037 63.183 63.100 0.077 0.000 0.772 152 P CB 0.419 32.156 31.700 0.062 0.000 0.855 153 T N -0.329 114.267 114.554 0.070 0.000 2.822 153 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 153 T C 1.177 175.914 174.700 0.062 0.000 1.064 153 T CA 1.380 63.516 62.100 0.060 0.000 1.131 153 T CB -0.512 68.382 68.868 0.044 0.000 0.858 153 T HN 0.285 nan 8.240 nan 0.000 0.483 154 K N 0.030 120.476 120.400 0.077 0.000 2.296 154 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 154 K C 2.018 178.682 176.600 0.107 0.000 1.048 154 K CA 0.860 57.194 56.287 0.079 0.000 0.966 154 K CB -0.231 32.317 32.500 0.080 0.000 0.754 154 K HN 0.519 nan 8.250 nan 0.000 0.466 155 H N 0.023 119.108 119.070 0.026 0.000 2.622 155 H HA 0.239 4.795 4.556 -0.000 0.000 0.269 155 H C -0.234 175.104 175.328 0.017 0.000 0.977 155 H CA -0.145 55.917 56.048 0.024 0.000 1.179 155 H CB 0.510 30.291 29.762 0.032 0.000 1.458 155 H HN -0.171 nan 8.280 nan 0.000 0.531 156 R N 1.178 121.705 120.500 0.045 0.000 2.442 156 R HA 0.062 4.402 4.340 -0.000 0.000 0.291 156 R C -0.541 175.730 176.300 -0.049 0.000 1.069 156 R CA -0.680 55.425 56.100 0.009 0.000 1.022 156 R CB 0.661 30.988 30.300 0.045 0.000 0.976 156 R HN 0.186 nan 8.270 nan 0.000 0.443 157 L N 3.693 124.869 121.223 -0.079 0.000 2.499 157 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 157 L C -0.281 176.572 176.870 -0.030 0.000 1.195 157 L CA 0.527 55.319 54.840 -0.081 0.000 0.882 157 L CB 0.131 42.130 42.059 -0.099 0.000 1.133 157 L HN 0.480 nan 8.230 nan 0.000 0.483 158 N N 5.818 124.498 118.700 -0.033 0.000 2.515 158 N HA 0.342 5.082 4.740 -0.000 0.000 0.279 158 N C -1.959 173.540 175.510 -0.019 0.000 1.164 158 N CA -1.053 51.986 53.050 -0.019 0.000 0.982 158 N CB 0.525 38.995 38.487 -0.029 0.000 1.170 158 N HN 0.401 nan 8.380 nan 0.000 0.474 159 P HA -0.123 nan 4.420 nan 0.000 0.217 159 P C 0.577 177.745 177.300 -0.220 0.000 1.150 159 P CA 1.162 64.227 63.100 -0.057 0.000 0.832 159 P CB 0.189 31.875 31.700 -0.025 0.000 0.787 160 A N -0.561 122.164 122.820 -0.157 0.000 1.929 160 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 160 A C 2.156 179.661 177.584 -0.133 0.000 1.176 160 A CA 1.585 53.522 52.037 -0.168 0.000 0.628 160 A CB -1.292 17.646 19.000 -0.104 0.000 0.816 160 A HN 0.098 nan 8.150 nan 0.000 0.444 161 D N -0.407 119.942 120.400 -0.085 0.000 2.269 161 D HA 0.053 4.693 4.640 -0.000 0.000 0.208 161 D C 2.036 178.325 176.300 -0.020 0.000 0.963 161 D CA 0.997 54.968 54.000 -0.049 0.000 0.864 161 D CB 0.155 40.925 40.800 -0.051 0.000 0.936 161 D HN 0.435 nan 8.370 nan 0.000 0.505 162 A N 0.294 123.090 122.820 -0.039 0.000 1.903 162 A HA -0.041 4.279 4.320 -0.000 0.000 0.213 162 A C 2.423 180.006 177.584 -0.001 0.000 1.185 162 A CA 0.445 52.517 52.037 0.058 0.000 0.628 162 A CB -0.492 18.600 19.000 0.153 0.000 0.830 162 A HN 0.088 nan 8.150 nan 0.000 0.446 163 V N 0.225 119.959 119.914 -0.300 0.000 2.332 163 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 163 V C 2.988 178.997 176.094 -0.141 0.000 1.055 163 V CA 1.984 64.053 62.300 -0.386 0.000 1.038 163 V CB -1.146 30.359 31.823 -0.531 0.000 0.651 163 V HN 0.582 nan 8.190 nan 0.000 0.450 164 A N -1.032 121.742 122.820 -0.077 0.000 2.067 164 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 164 A C 2.038 179.658 177.584 0.061 0.000 1.158 164 A CA 1.505 53.532 52.037 -0.017 0.000 0.661 164 A CB -0.549 18.444 19.000 -0.011 0.000 0.801 164 A HN 0.532 nan 8.150 nan 0.000 0.452 165 F N 0.610 120.532 119.950 -0.045 0.000 2.149 165 F HA 0.002 4.529 4.527 -0.000 0.000 0.294 165 F C 1.793 177.603 175.800 0.015 0.000 1.095 165 F CA 1.378 59.375 58.000 -0.005 0.000 1.276 165 F CB -0.199 38.812 39.000 0.018 0.000 1.023 165 F HN 0.155 nan 8.300 nan 0.000 0.480 166 I N 0.015 120.558 120.570 -0.046 0.000 2.353 166 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 166 I C 2.311 178.359 176.117 -0.116 0.000 1.119 166 I CA 1.315 62.542 61.300 -0.121 0.000 1.417 166 I CB -0.656 37.314 38.000 -0.049 0.000 1.078 166 I HN 0.165 nan 8.210 nan 0.000 0.421 167 E N 0.419 120.565 120.200 -0.090 0.000 2.204 167 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 167 E C 1.908 178.453 176.600 -0.091 0.000 0.989 167 E CA 0.765 57.116 56.400 -0.081 0.000 0.824 167 E CB 0.104 29.759 29.700 -0.076 0.000 0.756 167 E HN 0.264 nan 8.360 nan 0.000 0.477 168 S N -0.269 115.363 115.700 -0.113 0.000 2.671 168 S HA 0.029 4.499 4.470 -0.000 0.000 0.220 168 S C -0.384 174.130 174.600 -0.143 0.000 0.951 168 S CA 0.118 58.247 58.200 -0.119 0.000 0.932 168 S CB 0.153 63.297 63.200 -0.093 0.000 0.777 168 S HN 0.060 nan 8.310 nan 0.000 0.508 169 T N 1.380 115.863 114.554 -0.120 0.000 3.135 169 T HA 0.319 4.669 4.350 -0.000 0.000 0.357 169 T C -0.809 173.991 174.700 0.167 0.000 1.112 169 T CA -0.513 61.590 62.100 0.004 0.000 1.290 169 T CB 0.248 69.063 68.868 -0.088 0.000 1.018 169 T HN 0.254 nan 8.240 nan 0.000 0.527 170 Y N 0.480 120.729 120.300 -0.084 0.000 4.899 170 Y HA -0.321 4.229 4.550 -0.000 0.000 0.241 170 Y C 0.626 176.488 175.900 -0.063 0.000 0.976 170 Y CA 1.390 59.452 58.100 -0.064 0.000 1.952 170 Y CB -2.039 36.389 38.460 -0.053 0.000 1.496 170 Y HN 0.800 nan 8.280 nan 0.000 0.545 171 D N -2.477 117.945 120.400 0.037 0.000 2.652 171 D HA 0.703 5.343 4.640 -0.000 0.000 0.285 171 D C -0.546 175.732 176.300 -0.037 0.000 1.173 171 D CA -0.729 53.269 54.000 -0.004 0.000 0.981 171 D CB 1.514 42.306 40.800 -0.013 0.000 1.440 171 D HN -0.100 nan 8.370 nan 0.000 0.485 172 V N -1.028 118.862 119.914 -0.040 0.000 3.267 172 V HA 0.612 4.732 4.120 -0.000 0.000 0.317 172 V C 0.340 176.405 176.094 -0.048 0.000 1.131 172 V CA -0.734 61.539 62.300 -0.045 0.000 1.031 172 V CB 1.094 32.895 31.823 -0.037 0.000 1.159 172 V HN 0.891 nan 8.190 nan 0.000 0.454 173 E N -0.476 119.697 120.200 -0.046 0.000 2.586 173 E HA 0.745 5.095 4.350 -0.000 0.000 0.232 173 E C -0.636 175.950 176.600 -0.023 0.000 0.854 173 E CA -0.913 55.463 56.400 -0.040 0.000 0.938 173 E CB 1.227 30.886 29.700 -0.070 0.000 1.518 173 E HN 0.388 nan 8.360 nan 0.000 0.400 174 V N 0.000 119.906 119.914 -0.013 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.300 62.300 0.000 0.000 1.235 174 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556