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 2c35_1_E DATA FIRST_RESID 14 DATA SEQUENCE EEDASQLIFP KEFETAETLL NSEVHMLLEH RKQQNESAED EQELSEVFMK DATA SEQUENCE TLNYTARFSR FKNRETIASV RSLLLQKKLH KFELACLANL CPETAEESKA DATA SEQUENCE LIPSLEGRFE DEELQQILDD IQTKRS 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.546 176.600 -0.090 0.000 1.382 14 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 14 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 15 E N 1.831 121.973 120.200 -0.098 0.000 2.415 15 E HA 0.224 4.582 4.350 0.013 0.000 0.263 15 E C -0.668 175.809 176.600 -0.206 0.000 0.995 15 E CA 0.357 56.661 56.400 -0.159 0.000 0.915 15 E CB 0.734 30.357 29.700 -0.128 0.000 0.951 15 E HN 0.146 nan 8.360 nan 0.000 0.449 16 D N 2.246 122.457 120.400 -0.315 0.000 2.478 16 D HA 0.252 4.900 4.640 0.013 0.000 0.240 16 D C 0.225 176.225 176.300 -0.500 0.000 1.364 16 D CA -0.198 53.615 54.000 -0.312 0.000 0.987 16 D CB 1.248 41.920 40.800 -0.213 0.000 1.328 16 D HN 0.424 nan 8.370 nan 0.000 0.584 17 A N 2.683 125.189 122.820 -0.524 0.000 1.940 17 A HA -0.159 4.169 4.320 0.013 0.000 0.219 17 A C 2.145 179.491 177.584 -0.397 0.000 1.176 17 A CA 2.193 53.812 52.037 -0.697 0.000 0.631 17 A CB -0.735 17.978 19.000 -0.477 0.000 0.814 17 A HN 0.705 nan 8.150 nan 0.000 0.446 18 S N -0.391 115.185 115.700 -0.207 0.000 2.402 18 S HA -0.253 4.225 4.470 0.013 0.000 0.233 18 S C 1.461 175.985 174.600 -0.127 0.000 1.030 18 S CA 1.672 59.812 58.200 -0.100 0.000 1.003 18 S CB -0.472 62.686 63.200 -0.069 0.000 0.813 18 S HN 0.712 nan 8.310 nan 0.000 0.477 19 Q N 0.637 120.311 119.800 -0.210 0.000 2.189 19 Q HA 0.488 4.835 4.340 0.013 0.000 0.221 19 Q C -0.119 175.726 176.000 -0.258 0.000 0.848 19 Q CA -0.184 55.510 55.803 -0.183 0.000 1.007 19 Q CB 0.160 28.804 28.738 -0.155 0.000 1.116 19 Q HN 0.498 nan 8.270 nan 0.000 0.481 20 L N 0.999 121.976 121.223 -0.411 0.000 3.839 20 L HA -0.216 4.132 4.340 0.013 0.000 0.416 20 L C -0.534 175.934 176.870 -0.670 0.000 1.195 20 L CA 0.259 54.782 54.840 -0.529 0.000 0.946 20 L CB -1.276 40.756 42.059 -0.045 0.000 1.891 20 L HN 0.399 nan 8.230 nan 0.000 0.963 21 I N 0.800 120.872 120.570 -0.831 0.000 2.276 21 I HA 0.303 4.481 4.170 0.013 0.000 0.290 21 I C 0.423 176.108 176.117 -0.720 0.000 1.109 21 I CA 0.328 61.309 61.300 -0.531 0.000 1.229 21 I CB -0.299 37.505 38.000 -0.327 0.000 1.452 21 I HN -0.053 nan 8.210 nan 0.000 0.497 22 F N 6.511 126.417 119.950 -0.074 0.000 2.470 22 F HA 0.596 5.130 4.527 0.011 0.000 0.329 22 F C -1.389 174.418 175.800 0.012 0.000 1.072 22 F CA -1.942 56.017 58.000 -0.068 0.000 0.989 22 F CB 0.476 39.453 39.000 -0.039 0.000 1.193 22 F HN 0.309 nan 8.300 nan 0.000 0.481 23 P HA 0.070 nan 4.420 nan 0.000 0.274 23 P C 0.516 177.957 177.300 0.236 0.000 1.260 23 P CA -0.344 62.869 63.100 0.188 0.000 0.793 23 P CB 0.623 32.428 31.700 0.176 0.000 1.048 24 K N -0.722 119.776 120.400 0.163 0.000 1.986 24 K HA -0.305 4.023 4.320 0.013 0.000 0.230 24 K C 2.225 178.891 176.600 0.110 0.000 1.048 24 K CA 2.477 58.835 56.287 0.117 0.000 1.008 24 K CB -2.467 30.079 32.500 0.076 0.000 0.737 24 K HN 0.649 nan 8.250 nan 0.000 0.447 25 E N 0.660 120.908 120.200 0.081 0.000 2.233 25 E HA -0.107 4.251 4.350 0.013 0.000 0.199 25 E C 1.552 177.992 176.600 -0.267 0.000 1.004 25 E CA 1.737 58.069 56.400 -0.113 0.000 0.819 25 E CB -0.919 28.651 29.700 -0.217 0.000 0.738 25 E HN 0.707 nan 8.360 nan 0.000 0.478 26 F N -0.202 119.775 119.950 0.046 0.000 2.899 26 F HA 0.532 5.064 4.527 0.008 0.000 0.308 26 F C 1.949 177.768 175.800 0.033 0.000 1.221 26 F CA 0.372 58.391 58.000 0.030 0.000 1.265 26 F CB 0.348 39.361 39.000 0.023 0.000 1.253 26 F HN 0.294 nan 8.300 nan 0.000 0.534 27 E N -0.663 119.604 120.200 0.111 0.000 2.290 27 E HA -0.029 4.329 4.350 0.013 0.000 0.199 27 E C 1.922 178.537 176.600 0.026 0.000 0.912 27 E CA 1.085 57.537 56.400 0.087 0.000 0.924 27 E CB -0.221 29.523 29.700 0.073 0.000 0.901 27 E HN 0.226 nan 8.360 nan 0.000 0.487 28 T N -0.513 114.038 114.554 -0.005 0.000 3.057 28 T HA 0.498 4.855 4.350 0.013 0.000 0.254 28 T C 1.151 175.833 174.700 -0.030 0.000 1.094 28 T CA 0.916 63.001 62.100 -0.025 0.000 1.088 28 T CB -0.445 68.400 68.868 -0.037 0.000 0.934 28 T HN 0.575 nan 8.240 nan 0.000 0.497 29 A N 1.429 124.227 122.820 -0.037 0.000 2.445 29 A HA 0.408 4.736 4.320 0.013 0.000 0.242 29 A C 0.170 177.768 177.584 0.025 0.000 1.075 29 A CA -0.314 51.707 52.037 -0.025 0.000 0.777 29 A CB 0.135 19.108 19.000 -0.046 0.000 1.013 29 A HN 0.621 nan 8.150 nan 0.000 0.493 30 E N 0.612 120.826 120.200 0.024 0.000 2.204 30 E HA 0.435 4.792 4.350 0.013 0.000 0.276 30 E C -0.147 176.483 176.600 0.052 0.000 0.974 30 E CA -0.438 55.979 56.400 0.029 0.000 0.815 30 E CB 1.016 30.723 29.700 0.011 0.000 1.119 30 E HN 0.764 nan 8.360 nan 0.000 0.393 31 T N 1.345 115.927 114.554 0.047 0.000 2.913 31 T HA 0.540 4.898 4.350 0.013 0.000 0.287 31 T C 0.172 174.886 174.700 0.024 0.000 1.008 31 T CA -0.774 61.352 62.100 0.043 0.000 1.067 31 T CB 0.682 69.563 68.868 0.022 0.000 0.996 31 T HN 0.324 nan 8.240 nan 0.000 0.513 32 L N 1.933 123.171 121.223 0.024 0.000 2.386 32 L HA 0.490 4.838 4.340 0.013 0.000 0.271 32 L C -0.159 176.725 176.870 0.023 0.000 0.993 32 L CA -1.254 53.601 54.840 0.024 0.000 0.819 32 L CB 1.925 44.009 42.059 0.041 0.000 1.294 32 L HN 0.545 nan 8.230 nan 0.000 0.414 33 L N 1.920 123.160 121.223 0.028 0.000 2.436 33 L HA 0.250 4.598 4.340 0.013 0.000 0.265 33 L C 1.276 178.195 176.870 0.082 0.000 1.168 33 L CA -0.635 54.236 54.840 0.051 0.000 0.815 33 L CB 0.400 42.500 42.059 0.069 0.000 1.109 33 L HN 0.634 nan 8.230 nan 0.000 0.462 34 N N 0.787 119.540 118.700 0.090 0.000 2.091 34 N HA -0.174 4.573 4.740 0.013 0.000 0.193 34 N C 1.725 177.309 175.510 0.124 0.000 1.021 34 N CA 1.643 54.751 53.050 0.097 0.000 0.862 34 N CB -0.281 38.242 38.487 0.059 0.000 1.018 34 N HN 0.592 nan 8.380 nan 0.000 0.429 35 S N 1.324 117.112 115.700 0.148 0.000 2.359 35 S HA -0.136 4.342 4.470 0.013 0.000 0.224 35 S C 1.801 176.498 174.600 0.161 0.000 1.035 35 S CA 1.119 59.427 58.200 0.179 0.000 1.018 35 S CB -0.273 63.079 63.200 0.254 0.000 0.876 35 S HN 0.472 nan 8.310 nan 0.000 0.448 36 E N 0.632 120.901 120.200 0.115 0.000 2.077 36 E HA -0.107 4.251 4.350 0.013 0.000 0.193 36 E C 2.171 178.817 176.600 0.076 0.000 0.989 36 E CA 1.193 57.637 56.400 0.073 0.000 0.800 36 E CB -0.335 29.390 29.700 0.042 0.000 0.746 36 E HN 0.266 nan 8.360 nan 0.000 0.452 37 V N 1.140 121.109 119.914 0.093 0.000 2.255 37 V HA -0.300 3.828 4.120 0.013 0.000 0.247 37 V C 2.332 178.490 176.094 0.106 0.000 1.051 37 V CA 2.340 64.694 62.300 0.091 0.000 1.018 37 V CB -0.698 31.183 31.823 0.097 0.000 0.641 37 V HN 0.337 nan 8.190 nan 0.000 0.445 38 H N -0.379 118.713 119.070 0.037 0.000 2.357 38 H HA -0.238 4.325 4.556 0.012 0.000 0.296 38 H C 2.173 177.530 175.328 0.047 0.000 1.108 38 H CA 2.566 58.630 56.048 0.027 0.000 1.273 38 H CB -0.243 29.533 29.762 0.024 0.000 1.367 38 H HN 0.326 nan 8.280 nan 0.000 0.498 39 M N -0.716 118.852 119.600 -0.053 0.000 2.067 39 M HA -0.145 4.342 4.480 0.013 0.000 0.260 39 M C 2.387 178.671 176.300 -0.027 0.000 1.069 39 M CA 1.574 56.820 55.300 -0.091 0.000 1.117 39 M CB -0.197 32.400 32.600 -0.005 0.000 1.334 39 M HN 0.284 nan 8.290 nan 0.000 0.407 40 L N -0.011 121.223 121.223 0.018 0.000 1.990 40 L HA -0.282 4.066 4.340 0.013 0.000 0.213 40 L C 2.360 179.310 176.870 0.132 0.000 1.072 40 L CA 1.436 56.315 54.840 0.065 0.000 0.755 40 L CB -0.866 41.228 42.059 0.058 0.000 0.889 40 L HN 0.378 nan 8.230 nan 0.000 0.432 41 L N -0.640 120.638 121.223 0.092 0.000 2.083 41 L HA -0.202 4.145 4.340 0.013 0.000 0.209 41 L C 2.549 179.535 176.870 0.193 0.000 1.083 41 L CA 0.991 55.929 54.840 0.163 0.000 0.752 41 L CB -0.481 41.525 42.059 -0.088 0.000 0.899 41 L HN 0.267 nan 8.230 nan 0.000 0.433 42 E N -0.307 119.887 120.200 -0.011 0.000 2.204 42 E HA -0.257 4.101 4.350 0.013 0.000 0.195 42 E C 1.991 178.629 176.600 0.063 0.000 0.990 42 E CA 1.197 57.570 56.400 -0.045 0.000 0.821 42 E CB -0.024 29.504 29.700 -0.286 0.000 0.750 42 E HN 0.456 nan 8.360 nan 0.000 0.477 43 H N -0.437 118.637 119.070 0.007 0.000 2.307 43 H HA 0.027 4.590 4.556 0.012 0.000 0.303 43 H C 2.053 177.406 175.328 0.041 0.000 1.073 43 H CA 2.109 58.168 56.048 0.018 0.000 1.338 43 H CB -0.014 29.757 29.762 0.015 0.000 1.389 43 H HN -0.005 nan 8.280 nan 0.000 0.503 44 R N 1.090 121.664 120.500 0.124 0.000 2.103 44 R HA -0.147 4.201 4.340 0.013 0.000 0.242 44 R C 2.337 178.604 176.300 -0.055 0.000 1.142 44 R CA 2.081 58.205 56.100 0.040 0.000 0.960 44 R CB -0.335 30.054 30.300 0.148 0.000 0.858 44 R HN 0.358 nan 8.270 nan 0.000 0.439 45 K N -0.698 119.728 120.400 0.044 0.000 2.147 45 K HA -0.198 4.129 4.320 0.013 0.000 0.205 45 K C 2.309 178.878 176.600 -0.051 0.000 1.049 45 K CA 1.785 58.072 56.287 -0.000 0.000 0.936 45 K CB -0.100 32.495 32.500 0.160 0.000 0.722 45 K HN 0.421 nan 8.250 nan 0.000 0.446 46 Q N 0.661 120.411 119.800 -0.082 0.000 2.230 46 Q HA -0.146 4.202 4.340 0.013 0.000 0.202 46 Q C 1.691 177.600 176.000 -0.151 0.000 0.963 46 Q CA 1.594 57.327 55.803 -0.117 0.000 0.866 46 Q CB -0.522 28.123 28.738 -0.155 0.000 0.931 46 Q HN 0.642 nan 8.270 nan 0.000 0.452 47 Q N -0.738 118.944 119.800 -0.195 0.000 2.398 47 Q HA 0.048 4.396 4.340 0.013 0.000 0.204 47 Q C 1.608 177.542 176.000 -0.110 0.000 0.932 47 Q CA 0.947 56.653 55.803 -0.161 0.000 0.916 47 Q CB 0.200 28.834 28.738 -0.174 0.000 1.024 47 Q HN 0.661 nan 8.270 nan 0.000 0.504 48 N N 0.576 119.207 118.700 -0.114 0.000 2.368 48 N HA -0.108 4.639 4.740 0.013 0.000 0.178 48 N C 1.905 177.368 175.510 -0.079 0.000 1.021 48 N CA 1.380 54.366 53.050 -0.107 0.000 0.875 48 N CB 0.131 38.523 38.487 -0.157 0.000 1.020 48 N HN 0.274 nan 8.380 nan 0.000 0.433 49 E N 0.562 120.721 120.200 -0.068 0.000 2.002 49 E HA -0.124 4.234 4.350 0.013 0.000 0.205 49 E C 1.078 177.653 176.600 -0.042 0.000 1.020 49 E CA 1.555 57.928 56.400 -0.045 0.000 0.856 49 E CB -1.639 28.041 29.700 -0.033 0.000 0.788 49 E HN 0.594 nan 8.360 nan 0.000 0.477 50 S N -1.391 114.283 115.700 -0.044 0.000 2.593 50 S HA 0.482 4.960 4.470 0.013 0.000 0.269 50 S C 0.767 175.342 174.600 -0.041 0.000 1.334 50 S CA 0.398 58.575 58.200 -0.037 0.000 1.015 50 S CB 1.183 64.361 63.200 -0.037 0.000 0.912 50 S HN 2.124 nan 8.310 nan 0.000 0.541 51 A N -1.218 121.583 122.820 -0.032 0.000 2.611 51 A HA 0.324 4.652 4.320 0.013 0.000 0.281 51 A C 0.329 177.895 177.584 -0.031 0.000 1.396 51 A CA 0.436 52.455 52.037 -0.030 0.000 0.724 51 A CB -2.553 16.427 19.000 -0.035 0.000 1.126 51 A HN 1.991 nan 8.150 nan 0.000 0.384 52 E N 0.351 120.536 120.200 -0.025 0.000 2.447 52 E HA 0.557 4.915 4.350 0.013 0.000 0.259 52 E C 1.356 177.942 176.600 -0.023 0.000 1.196 52 E CA 1.650 58.035 56.400 -0.024 0.000 0.995 52 E CB -0.281 29.408 29.700 -0.019 0.000 0.974 52 E HN 2.497 nan 8.360 nan 0.000 0.465 53 D N -1.173 119.213 120.400 -0.023 0.000 2.703 53 D HA -0.108 4.540 4.640 0.013 0.000 0.185 53 D C 0.201 176.486 176.300 -0.025 0.000 0.893 53 D CA 0.897 54.885 54.000 -0.021 0.000 0.978 53 D CB -1.876 38.913 40.800 -0.018 0.000 1.029 53 D HN 0.727 nan 8.370 nan 0.000 0.468 54 E N -0.333 119.847 120.200 -0.033 0.000 2.210 54 E HA 0.590 4.948 4.350 0.013 0.000 0.266 54 E C 0.561 177.134 176.600 -0.044 0.000 0.883 54 E CA 0.436 56.812 56.400 -0.040 0.000 0.761 54 E CB 1.548 31.217 29.700 -0.052 0.000 1.156 54 E HN 0.940 nan 8.360 nan 0.000 0.412 55 Q N 1.119 120.895 119.800 -0.041 0.000 2.492 55 Q HA 0.128 4.475 4.340 0.013 0.000 0.238 55 Q C 0.263 176.230 176.000 -0.056 0.000 1.045 55 Q CA 0.141 55.921 55.803 -0.039 0.000 0.934 55 Q CB -0.154 28.567 28.738 -0.029 0.000 1.276 55 Q HN 0.670 nan 8.270 nan 0.000 0.521 56 E N 0.317 120.490 120.200 -0.047 0.000 2.437 56 E HA 0.333 4.690 4.350 0.013 0.000 0.263 56 E C 0.009 176.560 176.600 -0.082 0.000 1.030 56 E CA -0.135 56.231 56.400 -0.058 0.000 0.934 56 E CB -0.118 29.566 29.700 -0.025 0.000 0.943 56 E HN 0.611 nan 8.360 nan 0.000 0.444 57 L N 2.141 123.277 121.223 -0.145 0.000 2.473 57 L HA 0.228 4.575 4.340 0.013 0.000 0.268 57 L C 1.456 178.303 176.870 -0.038 0.000 1.215 57 L CA -0.080 54.632 54.840 -0.213 0.000 0.823 57 L CB 0.393 42.086 42.059 -0.611 0.000 1.099 57 L HN 0.936 nan 8.230 nan 0.000 0.483 58 S N 0.104 115.816 115.700 0.020 0.000 2.596 58 S HA -0.018 4.460 4.470 0.013 0.000 0.260 58 S C 0.871 175.563 174.600 0.152 0.000 1.336 58 S CA -0.149 58.102 58.200 0.085 0.000 0.993 58 S CB 0.939 64.192 63.200 0.088 0.000 0.923 58 S HN 0.779 nan 8.310 nan 0.000 0.567 59 E N -0.023 120.243 120.200 0.111 0.000 2.107 59 E HA -0.094 4.264 4.350 0.013 0.000 0.191 59 E C 1.773 178.442 176.600 0.116 0.000 0.982 59 E CA 0.984 57.449 56.400 0.107 0.000 0.809 59 E CB -0.234 29.507 29.700 0.068 0.000 0.756 59 E HN 0.571 nan 8.360 nan 0.000 0.459 60 V N 1.127 121.106 119.914 0.107 0.000 2.469 60 V HA -0.251 3.876 4.120 0.013 0.000 0.251 60 V C 2.012 178.175 176.094 0.114 0.000 1.064 60 V CA 1.928 64.281 62.300 0.088 0.000 1.066 60 V CB -0.655 31.216 31.823 0.080 0.000 0.667 60 V HN 0.359 nan 8.190 nan 0.000 0.461 61 F N -0.164 119.810 119.950 0.039 0.000 2.084 61 F HA -0.199 4.332 4.527 0.008 0.000 0.296 61 F C 2.322 178.160 175.800 0.064 0.000 1.111 61 F CA 2.072 60.103 58.000 0.050 0.000 1.224 61 F CB -0.218 38.808 39.000 0.043 0.000 0.991 61 F HN 0.082 nan 8.300 nan 0.000 0.471 62 M N 1.040 120.785 119.600 0.241 0.000 2.080 62 M HA -0.206 4.281 4.480 0.013 0.000 0.260 62 M C 2.070 178.381 176.300 0.019 0.000 1.068 62 M CA 1.810 57.192 55.300 0.137 0.000 1.109 62 M CB -0.642 32.072 32.600 0.191 0.000 1.342 62 M HN 0.035 nan 8.290 nan 0.000 0.405 63 K N -1.561 118.859 120.400 0.034 0.000 2.097 63 K HA -0.105 4.222 4.320 0.013 0.000 0.206 63 K C 1.756 178.373 176.600 0.028 0.000 1.049 63 K CA 1.746 58.054 56.287 0.035 0.000 0.933 63 K CB -0.277 32.238 32.500 0.026 0.000 0.717 63 K HN 0.383 nan 8.250 nan 0.000 0.442 64 T N 1.490 116.019 114.554 -0.042 0.000 2.904 64 T HA -0.074 4.283 4.350 0.013 0.000 0.267 64 T C 1.658 176.336 174.700 -0.037 0.000 1.059 64 T CA 0.607 62.688 62.100 -0.032 0.000 1.137 64 T CB -0.043 68.770 68.868 -0.092 0.000 0.879 64 T HN 0.090 nan 8.240 nan 0.000 0.467 65 L N 1.659 122.769 121.223 -0.188 0.000 2.056 65 L HA 0.019 4.367 4.340 0.013 0.000 0.207 65 L C 1.854 178.751 176.870 0.045 0.000 1.078 65 L CA 1.757 56.525 54.840 -0.119 0.000 0.749 65 L CB -0.653 41.266 42.059 -0.232 0.000 0.901 65 L HN 0.216 nan 8.230 nan 0.000 0.433 66 N N -1.982 116.744 118.700 0.042 0.000 2.106 66 N HA -0.249 4.498 4.740 0.013 0.000 0.188 66 N C 1.827 177.385 175.510 0.079 0.000 1.029 66 N CA 1.384 54.464 53.050 0.051 0.000 0.848 66 N CB -0.405 38.120 38.487 0.063 0.000 1.007 66 N HN 0.382 nan 8.380 nan 0.000 0.423 67 Y N 1.892 122.217 120.300 0.041 0.000 2.097 67 Y HA -0.264 4.296 4.550 0.016 0.000 0.282 67 Y C 2.786 178.786 175.900 0.167 0.000 1.152 67 Y CA 1.703 59.889 58.100 0.142 0.000 1.136 67 Y CB -0.884 37.625 38.460 0.082 0.000 0.975 67 Y HN -0.079 nan 8.280 nan 0.000 0.498 68 T N 0.026 114.665 114.554 0.142 0.000 2.699 68 T HA -0.250 4.108 4.350 0.013 0.000 0.268 68 T C 1.988 176.587 174.700 -0.168 0.000 1.036 68 T CA 1.771 63.892 62.100 0.035 0.000 1.147 68 T CB -0.732 68.225 68.868 0.147 0.000 0.862 68 T HN 0.549 nan 8.240 nan 0.000 0.446 69 A N 1.095 123.711 122.820 -0.340 0.000 1.873 69 A HA -0.001 4.326 4.320 0.013 0.000 0.215 69 A C 2.319 179.657 177.584 -0.411 0.000 1.186 69 A CA 1.872 53.475 52.037 -0.723 0.000 0.616 69 A CB -0.669 17.918 19.000 -0.689 0.000 0.823 69 A HN 0.563 nan 8.150 nan 0.000 0.442 70 R N -1.805 118.505 120.500 -0.318 0.000 2.127 70 R HA -0.107 4.241 4.340 0.013 0.000 0.238 70 R C 0.679 176.577 176.300 -0.670 0.000 1.134 70 R CA 1.699 57.536 56.100 -0.439 0.000 0.975 70 R CB -0.254 29.795 30.300 -0.417 0.000 0.865 70 R HN 0.487 nan 8.270 nan 0.000 0.447 71 F N -0.392 119.323 119.950 -0.391 0.000 2.653 71 F HA 0.267 4.802 4.527 0.013 0.000 0.304 71 F C 0.639 176.278 175.800 -0.269 0.000 1.092 71 F CA -0.335 57.452 58.000 -0.355 0.000 1.279 71 F CB 0.580 39.278 39.000 -0.505 0.000 1.044 71 F HN -0.141 nan 8.300 nan 0.000 0.564 72 S N 1.113 116.729 115.700 -0.139 0.000 2.525 72 S HA 0.076 4.553 4.470 0.013 0.000 0.285 72 S C 1.472 175.966 174.600 -0.177 0.000 1.283 72 S CA -0.346 57.794 58.200 -0.100 0.000 1.072 72 S CB 0.437 63.580 63.200 -0.095 0.000 0.867 72 S HN 0.163 nan 8.310 nan 0.000 0.492 73 R N 3.536 123.876 120.500 -0.266 0.000 2.237 73 R HA 0.182 4.529 4.340 0.013 0.000 0.195 73 R C -0.569 175.183 176.300 -0.913 0.000 0.956 73 R CA 0.567 56.280 56.100 -0.645 0.000 1.029 73 R CB -0.220 29.541 30.300 -0.898 0.000 0.972 73 R HN 0.642 nan 8.270 nan 0.000 0.493 74 F N 0.845 120.789 119.950 -0.009 0.000 2.552 74 F HA 0.385 4.919 4.527 0.012 0.000 0.369 74 F C 0.568 176.376 175.800 0.012 0.000 1.112 74 F CA -0.942 57.057 58.000 -0.001 0.000 1.129 74 F CB 0.869 39.870 39.000 0.001 0.000 1.360 74 F HN -0.300 nan 8.300 nan 0.000 0.473 75 K N 2.780 123.241 120.400 0.102 0.000 2.184 75 K HA 0.535 4.863 4.320 0.013 0.000 0.259 75 K C -0.319 176.339 176.600 0.095 0.000 1.119 75 K CA -0.390 55.955 56.287 0.096 0.000 0.991 75 K CB 0.266 32.792 32.500 0.044 0.000 1.522 75 K HN 0.698 nan 8.250 nan 0.000 0.405 76 N N 0.784 119.548 118.700 0.107 0.000 6.361 76 N HA -0.099 4.648 4.740 0.013 0.000 0.121 76 N C 0.680 176.231 175.510 0.068 0.000 0.988 76 N CA 0.078 53.175 53.050 0.077 0.000 1.162 76 N CB 0.915 39.445 38.487 0.071 0.000 1.433 76 N HN 0.199 nan 8.380 nan 0.000 1.190 77 R N 2.142 122.669 120.500 0.045 0.000 2.133 77 R HA -0.173 4.175 4.340 0.013 0.000 0.245 77 R C 1.596 177.901 176.300 0.009 0.000 1.137 77 R CA 2.996 59.111 56.100 0.025 0.000 0.947 77 R CB -0.999 29.307 30.300 0.011 0.000 0.865 77 R HN 0.668 nan 8.270 nan 0.000 0.437 78 E N -0.946 119.260 120.200 0.009 0.000 2.110 78 E HA -0.110 4.248 4.350 0.013 0.000 0.193 78 E C 2.330 178.924 176.600 -0.009 0.000 0.988 78 E CA 1.620 58.019 56.400 -0.002 0.000 0.804 78 E CB -1.052 28.649 29.700 0.002 0.000 0.745 78 E HN 0.867 nan 8.360 nan 0.000 0.458 79 T N 1.203 115.765 114.554 0.014 0.000 2.622 79 T HA -0.146 4.211 4.350 0.013 0.000 0.266 79 T C 2.024 176.682 174.700 -0.070 0.000 1.047 79 T CA 1.631 63.740 62.100 0.015 0.000 1.159 79 T CB -0.485 68.445 68.868 0.105 0.000 0.863 79 T HN 0.261 nan 8.240 nan 0.000 0.422 80 I N 1.690 122.226 120.570 -0.057 0.000 2.181 80 I HA -0.308 3.869 4.170 0.013 0.000 0.247 80 I C 2.947 178.958 176.117 -0.176 0.000 1.081 80 I CA 1.379 62.581 61.300 -0.162 0.000 1.340 80 I CB -0.661 37.314 38.000 -0.042 0.000 1.036 80 I HN 0.243 nan 8.210 nan 0.000 0.417 81 A N 1.070 123.831 122.820 -0.098 0.000 1.851 81 A HA -0.267 4.061 4.320 0.013 0.000 0.216 81 A C 2.526 180.051 177.584 -0.099 0.000 1.195 81 A CA 2.699 54.686 52.037 -0.082 0.000 0.622 81 A CB -1.065 17.905 19.000 -0.049 0.000 0.831 81 A HN 0.548 nan 8.150 nan 0.000 0.444 82 S N -0.228 115.416 115.700 -0.094 0.000 2.383 82 S HA -0.147 4.331 4.470 0.013 0.000 0.229 82 S C 1.745 176.266 174.600 -0.131 0.000 1.030 82 S CA 1.501 59.648 58.200 -0.089 0.000 1.002 82 S CB -1.099 62.064 63.200 -0.061 0.000 0.829 82 S HN 0.282 nan 8.310 nan 0.000 0.467 83 V N 2.752 122.529 119.914 -0.228 0.000 2.295 83 V HA -0.188 3.939 4.120 0.013 0.000 0.246 83 V C 2.874 178.835 176.094 -0.222 0.000 1.049 83 V CA 2.204 64.313 62.300 -0.317 0.000 1.024 83 V CB -0.956 30.421 31.823 -0.744 0.000 0.648 83 V HN 0.499 nan 8.190 nan 0.000 0.447 84 R N 1.947 122.326 120.500 -0.201 0.000 2.097 84 R HA -0.192 4.156 4.340 0.013 0.000 0.236 84 R C 2.510 178.763 176.300 -0.079 0.000 1.135 84 R CA 2.596 58.621 56.100 -0.125 0.000 0.934 84 R CB -1.084 29.155 30.300 -0.102 0.000 0.846 84 R HN 0.649 nan 8.270 nan 0.000 0.431 85 S N 0.649 116.307 115.700 -0.070 0.000 2.355 85 S HA -0.170 4.308 4.470 0.013 0.000 0.222 85 S C 2.150 176.727 174.600 -0.040 0.000 1.031 85 S CA 1.191 59.364 58.200 -0.045 0.000 0.993 85 S CB -0.953 62.223 63.200 -0.040 0.000 0.859 85 S HN 0.429 nan 8.310 nan 0.000 0.453 86 L N 1.134 122.325 121.223 -0.054 0.000 2.021 86 L HA -0.133 4.214 4.340 0.013 0.000 0.215 86 L C 2.409 179.256 176.870 -0.039 0.000 1.074 86 L CA 1.741 56.552 54.840 -0.048 0.000 0.760 86 L CB -0.382 41.640 42.059 -0.061 0.000 0.889 86 L HN 0.346 nan 8.230 nan 0.000 0.433 87 L N -1.283 119.914 121.223 -0.043 0.000 2.156 87 L HA -0.196 4.152 4.340 0.013 0.000 0.208 87 L C 2.435 179.315 176.870 0.016 0.000 1.095 87 L CA 0.217 55.047 54.840 -0.016 0.000 0.770 87 L CB -0.509 41.537 42.059 -0.021 0.000 0.914 87 L HN 0.299 nan 8.230 nan 0.000 0.439 88 L N 0.550 121.773 121.223 0.001 0.000 2.083 88 L HA -0.186 4.162 4.340 0.013 0.000 0.209 88 L C 2.009 178.895 176.870 0.026 0.000 1.083 88 L CA 1.637 56.484 54.840 0.012 0.000 0.752 88 L CB -0.661 41.395 42.059 -0.005 0.000 0.899 88 L HN 0.449 nan 8.230 nan 0.000 0.433 89 Q N -0.416 119.396 119.800 0.021 0.000 3.122 89 Q HA 0.285 4.633 4.340 0.013 0.000 0.360 89 Q C -0.462 175.573 176.000 0.059 0.000 1.300 89 Q CA -0.069 55.753 55.803 0.031 0.000 0.982 89 Q CB 0.252 29.000 28.738 0.016 0.000 1.534 89 Q HN 0.017 nan 8.270 nan 0.000 0.474 90 K N 0.333 120.791 120.400 0.097 0.000 2.546 90 K HA 0.363 4.691 4.320 0.013 0.000 0.264 90 K C -1.010 175.721 176.600 0.219 0.000 0.937 90 K CA -0.205 56.197 56.287 0.192 0.000 0.833 90 K CB 1.478 34.084 32.500 0.176 0.000 1.378 90 K HN 0.098 nan 8.250 nan 0.000 0.432 91 K N 3.041 123.594 120.400 0.256 0.000 2.086 91 K HA 0.229 4.557 4.320 0.013 0.000 0.215 91 K C -0.425 176.248 176.600 0.121 0.000 1.207 91 K CA 0.584 56.928 56.287 0.096 0.000 1.206 91 K CB -1.406 31.052 32.500 -0.069 0.000 1.253 91 K HN 0.438 nan 8.250 nan 0.000 0.234 92 L N 0.936 122.260 121.223 0.168 0.000 2.385 92 L HA 0.376 4.724 4.340 0.013 0.000 0.273 92 L C 0.122 177.108 176.870 0.193 0.000 0.990 92 L CA -1.307 53.651 54.840 0.196 0.000 0.821 92 L CB 2.222 44.409 42.059 0.212 0.000 1.279 92 L HN 0.756 nan 8.230 nan 0.000 0.412 93 H N 2.671 121.810 119.070 0.114 0.000 2.629 93 H HA 0.139 4.702 4.556 0.012 0.000 0.357 93 H C 0.746 176.141 175.328 0.111 0.000 1.121 93 H CA -0.263 55.858 56.048 0.121 0.000 1.406 93 H CB 1.246 31.113 29.762 0.176 0.000 1.456 93 H HN 0.530 nan 8.280 nan 0.000 0.579 94 K N 3.211 123.832 120.400 0.368 0.000 2.107 94 K HA -0.259 4.068 4.320 0.013 0.000 0.211 94 K C 1.719 178.478 176.600 0.264 0.000 1.049 94 K CA 1.927 58.369 56.287 0.259 0.000 0.927 94 K CB -0.215 32.367 32.500 0.137 0.000 0.714 94 K HN 0.561 nan 8.250 nan 0.000 0.452 95 F N 2.322 122.396 119.950 0.206 0.000 2.134 95 F HA -0.168 4.366 4.527 0.011 0.000 0.299 95 F C 1.996 177.798 175.800 0.003 0.000 1.097 95 F CA 1.526 59.475 58.000 -0.085 0.000 1.264 95 F CB 0.055 38.819 39.000 -0.393 0.000 1.001 95 F HN 0.061 nan 8.300 nan 0.000 0.479 96 E N 0.405 120.703 120.200 0.163 0.000 2.072 96 E HA -0.222 4.135 4.350 0.013 0.000 0.191 96 E C 2.284 178.906 176.600 0.036 0.000 0.985 96 E CA 1.335 57.800 56.400 0.108 0.000 0.801 96 E CB -0.491 29.324 29.700 0.191 0.000 0.750 96 E HN 0.518 nan 8.360 nan 0.000 0.452 97 L N 1.061 122.324 121.223 0.067 0.000 1.971 97 L HA -0.239 4.108 4.340 0.013 0.000 0.215 97 L C 2.458 179.312 176.870 -0.027 0.000 1.072 97 L CA 1.875 56.735 54.840 0.033 0.000 0.758 97 L CB -0.328 41.757 42.059 0.043 0.000 0.889 97 L HN 0.117 nan 8.230 nan 0.000 0.433 98 A N -1.242 121.535 122.820 -0.072 0.000 1.972 98 A HA -0.265 4.063 4.320 0.013 0.000 0.219 98 A C 2.403 179.897 177.584 -0.151 0.000 1.169 98 A CA 1.702 53.674 52.037 -0.109 0.000 0.635 98 A CB -1.499 17.412 19.000 -0.148 0.000 0.810 98 A HN 0.722 nan 8.150 nan 0.000 0.446 99 C N -0.892 118.262 119.300 -0.244 0.000 2.446 99 C HA 0.017 4.485 4.460 0.013 0.000 0.277 99 C C 2.650 177.597 174.990 -0.073 0.000 1.275 99 C CA 1.027 59.907 59.018 -0.230 0.000 1.727 99 C CB -1.478 26.082 27.740 -0.300 0.000 2.010 99 C HN 0.627 nan 8.230 nan 0.000 0.486 100 L N 0.849 122.058 121.223 -0.024 0.000 1.994 100 L HA -0.125 4.222 4.340 0.013 0.000 0.208 100 L C 2.951 179.860 176.870 0.065 0.000 1.071 100 L CA 1.790 56.646 54.840 0.026 0.000 0.745 100 L CB -0.819 41.262 42.059 0.037 0.000 0.892 100 L HN 0.391 nan 8.230 nan 0.000 0.431 101 A N 0.174 123.040 122.820 0.076 0.000 1.892 101 A HA -0.263 4.065 4.320 0.013 0.000 0.218 101 A C 2.035 179.769 177.584 0.250 0.000 1.188 101 A CA 2.356 54.514 52.037 0.202 0.000 0.631 101 A CB -0.699 18.355 19.000 0.091 0.000 0.822 101 A HN 0.450 nan 8.150 nan 0.000 0.447 102 N N -0.047 118.718 118.700 0.110 0.000 2.080 102 N HA -0.055 4.692 4.740 0.013 0.000 0.189 102 N C 1.626 177.157 175.510 0.036 0.000 1.036 102 N CA 1.569 54.657 53.050 0.063 0.000 0.846 102 N CB -0.465 38.019 38.487 -0.004 0.000 1.015 102 N HN 0.489 nan 8.380 nan 0.000 0.423 103 L N -0.348 120.886 121.223 0.019 0.000 2.179 103 L HA 0.035 4.383 4.340 0.013 0.000 0.208 103 L C 0.277 177.160 176.870 0.023 0.000 1.096 103 L CA 0.069 54.919 54.840 0.016 0.000 0.779 103 L CB -0.265 41.799 42.059 0.008 0.000 0.922 103 L HN 0.123 nan 8.230 nan 0.000 0.443 104 C N 0.745 120.068 119.300 0.038 0.000 3.690 104 C HA -0.075 4.392 4.460 0.013 0.000 0.295 104 C C -1.594 173.409 174.990 0.021 0.000 1.283 104 C CA -1.371 57.669 59.018 0.036 0.000 2.212 104 C CB -2.505 25.233 27.740 -0.003 0.000 1.407 104 C HN 0.326 nan 8.230 nan 0.000 0.595 105 P HA 0.179 nan 4.420 nan 0.000 0.272 105 P C 0.749 178.059 177.300 0.016 0.000 1.223 105 P CA 0.531 63.644 63.100 0.020 0.000 0.784 105 P CB 0.718 32.434 31.700 0.026 0.000 0.923 106 E N 0.074 120.281 120.200 0.011 0.000 2.216 106 E HA 0.011 4.369 4.350 0.013 0.000 0.192 106 E C 0.785 177.389 176.600 0.007 0.000 0.973 106 E CA 0.836 57.239 56.400 0.006 0.000 0.851 106 E CB 0.031 29.732 29.700 0.002 0.000 0.804 106 E HN 0.606 nan 8.360 nan 0.000 0.477 107 T N -2.780 111.780 114.554 0.011 0.000 2.932 107 T HA 0.600 4.958 4.350 0.013 0.000 0.289 107 T C 1.044 175.755 174.700 0.018 0.000 1.039 107 T CA -0.290 61.817 62.100 0.012 0.000 1.024 107 T CB 2.076 70.951 68.868 0.012 0.000 1.090 107 T HN -0.051 nan 8.240 nan 0.000 0.496 108 A N 0.660 123.492 122.820 0.019 0.000 1.883 108 A HA -0.094 4.233 4.320 0.013 0.000 0.217 108 A C 2.208 179.815 177.584 0.038 0.000 1.186 108 A CA 2.054 54.109 52.037 0.031 0.000 0.624 108 A CB -1.200 17.819 19.000 0.033 0.000 0.822 108 A HN 1.031 nan 8.150 nan 0.000 0.444 109 E N -0.516 119.702 120.200 0.030 0.000 2.051 109 E HA -0.263 4.095 4.350 0.013 0.000 0.192 109 E C 2.079 178.696 176.600 0.030 0.000 0.991 109 E CA 1.414 57.831 56.400 0.029 0.000 0.799 109 E CB -0.171 29.542 29.700 0.022 0.000 0.748 109 E HN 0.775 nan 8.360 nan 0.000 0.449 110 E N 0.040 120.255 120.200 0.026 0.000 2.110 110 E HA -0.200 4.158 4.350 0.013 0.000 0.193 110 E C 2.033 178.653 176.600 0.033 0.000 0.988 110 E CA 1.191 57.607 56.400 0.026 0.000 0.804 110 E CB -0.127 29.585 29.700 0.021 0.000 0.745 110 E HN 0.105 nan 8.360 nan 0.000 0.458 111 S N 0.370 116.093 115.700 0.038 0.000 2.354 111 S HA -0.220 4.257 4.470 0.013 0.000 0.219 111 S C 1.831 176.466 174.600 0.059 0.000 1.035 111 S CA 1.973 60.203 58.200 0.050 0.000 1.037 111 S CB -0.161 63.073 63.200 0.056 0.000 0.956 111 S HN 0.194 nan 8.310 nan 0.000 0.428 112 K N 1.260 121.697 120.400 0.061 0.000 2.160 112 K HA -0.003 4.325 4.320 0.013 0.000 0.206 112 K C 2.230 178.857 176.600 0.046 0.000 1.047 112 K CA 1.289 57.612 56.287 0.059 0.000 0.930 112 K CB -0.524 32.008 32.500 0.054 0.000 0.720 112 K HN 0.454 nan 8.250 nan 0.000 0.450 113 A N 0.732 123.575 122.820 0.039 0.000 1.873 113 A HA -0.106 4.222 4.320 0.013 0.000 0.215 113 A C 2.064 179.669 177.584 0.035 0.000 1.186 113 A CA 1.285 53.340 52.037 0.031 0.000 0.616 113 A CB -0.557 18.459 19.000 0.026 0.000 0.823 113 A HN 0.186 nan 8.150 nan 0.000 0.442 114 L N -1.210 120.037 121.223 0.040 0.000 2.240 114 L HA 0.130 4.478 4.340 0.013 0.000 0.211 114 L C 0.383 177.291 176.870 0.063 0.000 1.106 114 L CA 0.705 55.572 54.840 0.045 0.000 0.793 114 L CB -0.169 41.914 42.059 0.040 0.000 0.927 114 L HN 0.259 nan 8.230 nan 0.000 0.446 115 I N 0.622 121.233 120.570 0.069 0.000 2.905 115 I HA 0.139 4.317 4.170 0.013 0.000 0.297 115 I C -1.413 174.750 176.117 0.077 0.000 1.358 115 I CA -1.223 60.133 61.300 0.093 0.000 0.975 115 I CB 1.109 39.172 38.000 0.105 0.000 1.857 115 I HN -0.146 nan 8.210 nan 0.000 0.612 116 P HA -0.296 nan 4.420 nan 0.000 0.219 116 P C 1.570 178.889 177.300 0.031 0.000 1.153 116 P CA 1.806 64.926 63.100 0.033 0.000 0.865 116 P CB 0.002 31.710 31.700 0.014 0.000 0.788 117 S N -0.803 114.919 115.700 0.038 0.000 2.493 117 S HA -0.109 4.369 4.470 0.013 0.000 0.243 117 S C 1.981 176.604 174.600 0.039 0.000 0.991 117 S CA 0.784 59.002 58.200 0.031 0.000 0.957 117 S CB -1.501 61.727 63.200 0.047 0.000 0.756 117 S HN 0.155 nan 8.310 nan 0.000 0.521 118 L N 0.324 121.583 121.223 0.061 0.000 2.418 118 L HA 0.233 4.581 4.340 0.013 0.000 0.218 118 L C 1.102 177.997 176.870 0.040 0.000 1.125 118 L CA 0.128 55.010 54.840 0.070 0.000 0.835 118 L CB -0.423 41.718 42.059 0.136 0.000 0.953 118 L HN 0.277 nan 8.230 nan 0.000 0.454 119 E N 0.541 120.760 120.200 0.031 0.000 2.529 119 E HA 0.075 4.433 4.350 0.013 0.000 0.259 119 E C 1.163 177.760 176.600 -0.005 0.000 0.966 119 E CA 1.047 57.460 56.400 0.021 0.000 0.937 119 E CB 0.261 29.970 29.700 0.014 0.000 0.923 119 E HN 0.310 nan 8.360 nan 0.000 0.468 120 G N 3.758 112.558 108.800 -0.000 0.000 2.168 120 G HA2 -0.402 3.565 3.960 0.013 0.000 0.263 120 G HA3 -0.402 3.565 3.960 0.013 0.000 0.263 120 G C 1.152 176.001 174.900 -0.085 0.000 0.977 120 G CA 0.867 45.952 45.100 -0.025 0.000 0.659 120 G HN 0.554 nan 8.290 nan 0.000 0.533 121 R N -0.352 120.056 120.500 -0.154 0.000 2.055 121 R HA 0.414 4.762 4.340 0.013 0.000 0.226 121 R C 0.782 176.762 176.300 -0.533 0.000 1.135 121 R CA 1.366 57.205 56.100 -0.435 0.000 0.959 121 R CB -0.163 29.726 30.300 -0.684 0.000 0.854 121 R HN 0.408 nan 8.270 nan 0.000 0.431 122 F N -0.460 119.505 119.950 0.024 0.000 2.618 122 F HA 0.432 4.966 4.527 0.012 0.000 0.332 122 F C 0.025 175.835 175.800 0.017 0.000 1.061 122 F CA -1.411 56.601 58.000 0.020 0.000 0.974 122 F CB 0.820 39.833 39.000 0.021 0.000 1.310 122 F HN -0.217 nan 8.300 nan 0.000 0.491 123 E N 0.755 121.093 120.200 0.229 0.000 2.338 123 E HA 0.096 4.454 4.350 0.013 0.000 0.272 123 E C 0.390 177.061 176.600 0.119 0.000 1.029 123 E CA 0.129 56.605 56.400 0.126 0.000 0.872 123 E CB 0.556 30.310 29.700 0.090 0.000 1.015 123 E HN 0.457 nan 8.360 nan 0.000 0.417 124 D N 2.935 123.386 120.400 0.085 0.000 2.220 124 D HA -0.207 4.441 4.640 0.013 0.000 0.198 124 D C 1.065 177.390 176.300 0.041 0.000 1.001 124 D CA 1.119 55.158 54.000 0.065 0.000 0.875 124 D CB 0.315 41.143 40.800 0.046 0.000 0.921 124 D HN 0.491 nan 8.370 nan 0.000 0.454 125 E N 0.274 120.495 120.200 0.035 0.000 2.077 125 E HA -0.189 4.169 4.350 0.013 0.000 0.193 125 E C 2.021 178.618 176.600 -0.004 0.000 0.989 125 E CA 0.687 57.096 56.400 0.015 0.000 0.800 125 E CB -0.180 29.530 29.700 0.018 0.000 0.746 125 E HN 0.567 nan 8.360 nan 0.000 0.452 126 E N 0.583 120.783 120.200 0.001 0.000 2.076 126 E HA -0.139 4.218 4.350 0.013 0.000 0.190 126 E C 2.212 178.708 176.600 -0.172 0.000 0.979 126 E CA 0.305 56.668 56.400 -0.063 0.000 0.807 126 E CB -0.009 29.681 29.700 -0.016 0.000 0.761 126 E HN 0.071 nan 8.360 nan 0.000 0.454 127 L N 1.440 122.590 121.223 -0.122 0.000 2.083 127 L HA -0.199 4.148 4.340 0.013 0.000 0.209 127 L C 2.415 179.221 176.870 -0.107 0.000 1.083 127 L CA 1.967 56.708 54.840 -0.165 0.000 0.752 127 L CB -0.572 41.511 42.059 0.041 0.000 0.899 127 L HN 0.165 nan 8.230 nan 0.000 0.433 128 Q N -1.022 118.747 119.800 -0.052 0.000 2.167 128 Q HA -0.206 4.141 4.340 0.013 0.000 0.202 128 Q C 2.233 178.204 176.000 -0.049 0.000 0.970 128 Q CA 1.512 57.294 55.803 -0.034 0.000 0.855 128 Q CB -0.310 28.420 28.738 -0.013 0.000 0.911 128 Q HN 0.528 nan 8.270 nan 0.000 0.438 129 Q N -0.092 119.667 119.800 -0.069 0.000 2.084 129 Q HA -0.102 4.245 4.340 0.013 0.000 0.202 129 Q C 2.114 178.065 176.000 -0.082 0.000 0.978 129 Q CA 1.434 57.197 55.803 -0.067 0.000 0.844 129 Q CB -0.178 28.516 28.738 -0.072 0.000 0.898 129 Q HN 0.527 nan 8.270 nan 0.000 0.426 130 I N 0.324 120.814 120.570 -0.134 0.000 2.142 130 I HA -0.319 3.859 4.170 0.013 0.000 0.240 130 I C 2.099 178.175 176.117 -0.069 0.000 1.078 130 I CA 0.715 61.934 61.300 -0.136 0.000 1.343 130 I CB -0.392 37.466 38.000 -0.237 0.000 1.046 130 I HN 0.169 nan 8.210 nan 0.000 0.405 131 L N 0.552 121.742 121.223 -0.055 0.000 2.043 131 L HA -0.286 4.061 4.340 0.013 0.000 0.212 131 L C 2.161 179.030 176.870 -0.002 0.000 1.075 131 L CA 1.904 56.735 54.840 -0.015 0.000 0.752 131 L CB -1.099 40.954 42.059 -0.010 0.000 0.891 131 L HN 0.288 nan 8.230 nan 0.000 0.432 132 D N -0.623 119.769 120.400 -0.014 0.000 2.117 132 D HA -0.163 4.485 4.640 0.013 0.000 0.198 132 D C 1.712 178.014 176.300 0.003 0.000 0.982 132 D CA 1.251 55.248 54.000 -0.005 0.000 0.828 132 D CB -0.109 40.684 40.800 -0.012 0.000 0.967 132 D HN 0.332 nan 8.370 nan 0.000 0.464 133 D N 0.601 120.996 120.400 -0.009 0.000 2.144 133 D HA -0.084 4.563 4.640 0.013 0.000 0.199 133 D C 2.262 178.576 176.300 0.024 0.000 0.984 133 D CA 0.387 54.385 54.000 -0.003 0.000 0.834 133 D CB -0.232 40.553 40.800 -0.025 0.000 0.955 133 D HN 0.290 nan 8.370 nan 0.000 0.465 134 I N 0.556 121.148 120.570 0.037 0.000 2.202 134 I HA -0.227 3.950 4.170 0.013 0.000 0.242 134 I C 2.331 178.544 176.117 0.159 0.000 1.091 134 I CA 0.785 62.150 61.300 0.109 0.000 1.368 134 I CB -0.155 37.913 38.000 0.114 0.000 1.058 134 I HN -0.072 nan 8.210 nan 0.000 0.410 135 Q N 0.390 120.240 119.800 0.083 0.000 2.181 135 Q HA -0.166 4.181 4.340 0.013 0.000 0.205 135 Q C 2.257 178.288 176.000 0.050 0.000 0.980 135 Q CA 1.867 57.700 55.803 0.051 0.000 0.862 135 Q CB -0.743 28.006 28.738 0.019 0.000 0.905 135 Q HN 0.504 nan 8.270 nan 0.000 0.429 136 T N 1.275 115.861 114.554 0.052 0.000 2.622 136 T HA -0.158 4.200 4.350 0.013 0.000 0.266 136 T C 1.624 176.365 174.700 0.069 0.000 1.047 136 T CA 1.611 63.737 62.100 0.043 0.000 1.159 136 T CB -0.137 68.750 68.868 0.031 0.000 0.863 136 T HN 0.126 nan 8.240 nan 0.000 0.422 137 K N 1.043 121.513 120.400 0.117 0.000 2.520 137 K HA 0.059 4.387 4.320 0.013 0.000 0.197 137 K C 0.637 177.369 176.600 0.221 0.000 1.043 137 K CA 0.251 56.641 56.287 0.171 0.000 0.944 137 K CB -0.122 32.494 32.500 0.194 0.000 0.770 137 K HN 0.065 nan 8.250 nan 0.000 0.480 138 R N 1.398 121.970 120.500 0.121 0.000 2.486 138 R HA 0.011 4.358 4.340 0.013 0.000 0.303 138 R C 0.052 176.331 176.300 -0.034 0.000 0.958 138 R CA 0.449 56.521 56.100 -0.047 0.000 1.077 138 R CB -0.083 30.160 30.300 -0.093 0.000 0.921 138 R HN 0.071 nan 8.270 nan 0.000 0.406 139 S N 0.000 115.659 115.700 -0.068 0.000 2.498 139 S HA 0.000 4.478 4.470 0.013 0.000 0.327 139 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 139 S CB 0.000 63.205 63.200 0.009 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517