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 3o1k_1_D DATA FIRST_RESID 11 DATA SEQUENCE LSMDKVFIEQ LEVITTIGVY DWEQQIKQKL VLDLEMAHDN RAAGKSDDVA DATA SEQUENCE DALDYAQVSQ AVLEHIEQGR FLLVERVAEE VAELIMTRFA VPWLRIRLTK DATA SEQUENCE PGAVPQAKGV GVIIERAR 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.826 176.870 -0.074 0.000 1.165 11 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 11 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 12 S N 4.553 120.200 115.700 -0.089 0.000 2.593 12 S HA 0.088 4.557 4.470 -0.000 0.000 0.303 12 S C 0.508 175.035 174.600 -0.121 0.000 1.267 12 S CA -0.259 57.862 58.200 -0.132 0.000 1.047 12 S CB 0.331 63.458 63.200 -0.122 0.000 0.777 12 S HN 0.518 nan 8.310 nan 0.000 0.498 13 M N 2.803 122.301 119.600 -0.170 0.000 2.252 13 M HA 0.259 4.739 4.480 -0.000 0.000 0.333 13 M C -0.288 175.970 176.300 -0.070 0.000 1.111 13 M CA -0.280 54.947 55.300 -0.121 0.000 1.140 13 M CB -0.123 32.388 32.600 -0.148 0.000 1.538 13 M HN 0.425 nan 8.290 nan 0.000 0.448 14 D N 3.083 123.470 120.400 -0.021 0.000 2.423 14 D HA 0.248 4.888 4.640 -0.000 0.000 0.238 14 D C -0.364 175.986 176.300 0.083 0.000 1.142 14 D CA 0.459 54.478 54.000 0.031 0.000 0.884 14 D CB 0.649 41.474 40.800 0.041 0.000 1.199 14 D HN 0.479 nan 8.370 nan 0.000 0.438 15 K N 0.042 120.519 120.400 0.128 0.000 2.395 15 K HA 0.647 4.967 4.320 -0.000 0.000 0.247 15 K C -1.062 175.661 176.600 0.204 0.000 0.973 15 K CA -1.024 55.382 56.287 0.199 0.000 0.828 15 K CB 2.374 35.012 32.500 0.230 0.000 1.272 15 K HN 0.060 nan 8.250 nan 0.000 0.439 16 V N 2.766 122.793 119.914 0.189 0.000 2.495 16 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 16 V C -0.901 175.273 176.094 0.134 0.000 1.031 16 V CA -0.758 61.593 62.300 0.085 0.000 0.871 16 V CB 0.780 32.617 31.823 0.023 0.000 0.988 16 V HN 0.691 nan 8.190 nan 0.000 0.432 17 F N 3.645 123.603 119.950 0.014 0.000 2.579 17 F HA 0.900 5.426 4.527 -0.000 0.000 0.324 17 F C -0.853 174.918 175.800 -0.048 0.000 1.058 17 F CA -1.495 56.504 58.000 -0.003 0.000 0.944 17 F CB 1.536 40.539 39.000 0.004 0.000 1.245 17 F HN 0.251 nan 8.300 nan 0.000 0.477 18 I N 1.688 122.356 120.570 0.163 0.000 2.468 18 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 18 I C -0.995 175.227 176.117 0.175 0.000 1.039 18 I CA -0.505 60.834 61.300 0.065 0.000 1.074 18 I CB 1.910 39.908 38.000 -0.004 0.000 1.228 18 I HN 0.760 nan 8.210 nan 0.000 0.436 19 E N 6.748 127.074 120.200 0.209 0.000 2.156 19 E HA 0.296 4.645 4.350 -0.000 0.000 0.279 19 E C -0.745 175.893 176.600 0.063 0.000 0.965 19 E CA -0.331 56.157 56.400 0.146 0.000 0.789 19 E CB 0.864 30.670 29.700 0.177 0.000 1.098 19 E HN 0.539 nan 8.360 nan 0.000 0.397 20 Q N 1.908 121.728 119.800 0.034 0.000 2.453 20 Q HA -0.217 4.123 4.340 -0.000 0.000 0.330 20 Q C -0.726 175.282 176.000 0.013 0.000 1.417 20 Q CA 0.097 55.910 55.803 0.016 0.000 0.902 20 Q CB -1.065 27.681 28.738 0.013 0.000 1.154 20 Q HN 0.456 nan 8.270 nan 0.000 0.395 21 L N 1.510 122.740 121.223 0.011 0.000 2.369 21 L HA 0.145 4.484 4.340 -0.000 0.000 0.279 21 L C 0.269 177.141 176.870 0.004 0.000 1.108 21 L CA 0.827 55.671 54.840 0.006 0.000 0.852 21 L CB 0.695 42.757 42.059 0.004 0.000 1.169 21 L HN 0.111 nan 8.230 nan 0.000 0.452 22 E N 3.976 124.180 120.200 0.007 0.000 2.191 22 E HA 0.550 4.900 4.350 -0.000 0.000 0.278 22 E C -1.321 175.285 176.600 0.011 0.000 0.972 22 E CA -0.580 55.824 56.400 0.007 0.000 0.804 22 E CB 2.633 32.339 29.700 0.010 0.000 1.110 22 E HN 0.453 nan 8.360 nan 0.000 0.394 23 V N 4.043 123.963 119.914 0.010 0.000 3.049 23 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 23 V C -1.682 174.424 176.094 0.020 0.000 1.148 23 V CA -0.785 61.525 62.300 0.017 0.000 0.990 23 V CB 2.044 33.877 31.823 0.015 0.000 1.039 23 V HN 0.499 nan 8.190 nan 0.000 0.430 24 I N 4.290 124.877 120.570 0.028 0.000 2.433 24 I HA 0.713 4.883 4.170 -0.000 0.000 0.292 24 I C 0.092 176.235 176.117 0.044 0.000 1.001 24 I CA 0.004 61.324 61.300 0.033 0.000 1.119 24 I CB 1.274 39.294 38.000 0.033 0.000 1.289 24 I HN 0.870 nan 8.210 nan 0.000 0.438 25 T N 3.483 118.068 114.554 0.052 0.000 2.665 25 T HA 0.423 4.773 4.350 -0.000 0.000 0.303 25 T C -0.959 173.785 174.700 0.072 0.000 1.334 25 T CA -0.225 61.921 62.100 0.076 0.000 1.011 25 T CB 1.576 70.518 68.868 0.123 0.000 1.573 25 T HN 0.523 nan 8.240 nan 0.000 0.492 26 T N 2.195 116.802 114.554 0.089 0.000 2.733 26 T HA 0.689 5.039 4.350 -0.000 0.000 0.294 26 T C -0.694 174.062 174.700 0.094 0.000 0.956 26 T CA -0.220 61.916 62.100 0.060 0.000 0.987 26 T CB 0.071 68.952 68.868 0.022 0.000 0.920 26 T HN 0.544 nan 8.240 nan 0.000 0.470 27 I N 1.924 122.516 120.570 0.037 0.000 2.722 27 I HA 0.703 4.873 4.170 -0.000 0.000 0.292 27 I C -0.538 175.538 176.117 -0.069 0.000 1.267 27 I CA 0.458 61.777 61.300 0.032 0.000 1.036 27 I CB 1.702 39.719 38.000 0.028 0.000 1.281 27 I HN 0.889 nan 8.210 nan 0.000 0.423 28 G N 4.308 113.048 108.800 -0.099 0.000 2.379 28 G HA2 0.222 4.182 3.960 -0.000 0.000 0.609 28 G HA3 0.222 4.182 3.960 -0.000 0.000 0.609 28 G C -0.081 174.652 174.900 -0.278 0.000 1.484 28 G CA -0.328 44.645 45.100 -0.211 0.000 0.921 28 G HN 1.486 nan 8.290 nan 0.000 0.658 29 V N -1.317 118.347 119.914 -0.418 0.000 2.719 29 V HA 0.248 4.367 4.120 -0.000 0.000 0.252 29 V C 1.299 177.115 176.094 -0.464 0.000 1.065 29 V CA 1.039 63.070 62.300 -0.448 0.000 1.086 29 V CB -1.078 30.432 31.823 -0.522 0.000 0.700 29 V HN 0.686 nan 8.190 nan 0.000 0.467 30 Y N 0.880 121.017 120.300 -0.271 0.000 2.299 30 Y HA 0.331 4.881 4.550 -0.000 0.000 0.335 30 Y C 1.756 177.481 175.900 -0.292 0.000 1.287 30 Y CA -0.160 57.772 58.100 -0.280 0.000 1.424 30 Y CB 0.015 38.221 38.460 -0.423 0.000 1.326 30 Y HN -0.072 nan 8.280 nan 0.000 0.567 31 D N 1.067 121.506 120.400 0.065 0.000 2.183 31 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 31 D C 1.946 178.292 176.300 0.077 0.000 0.969 31 D CA 1.088 55.119 54.000 0.052 0.000 0.842 31 D CB -0.073 40.789 40.800 0.102 0.000 0.957 31 D HN 0.817 nan 8.370 nan 0.000 0.484 32 W N 1.100 122.460 121.300 0.100 0.000 2.388 32 W HA -0.026 4.634 4.660 -0.000 0.000 0.294 32 W C 1.418 177.982 176.519 0.075 0.000 1.212 32 W CA 0.366 57.751 57.345 0.066 0.000 1.271 32 W CB -0.907 28.577 29.460 0.039 0.000 1.126 32 W HN -0.065 nan 8.180 nan 0.000 0.535 33 E N 0.609 120.422 120.200 -0.644 0.000 2.204 33 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 33 E C 2.176 178.669 176.600 -0.179 0.000 0.990 33 E CA 1.128 57.190 56.400 -0.565 0.000 0.821 33 E CB -0.177 29.043 29.700 -0.801 0.000 0.750 33 E HN 0.235 nan 8.360 nan 0.000 0.477 34 Q N -0.081 119.645 119.800 -0.123 0.000 2.482 34 Q HA -0.051 4.289 4.340 -0.000 0.000 0.209 34 Q C 1.416 177.416 176.000 0.000 0.000 0.961 34 Q CA 0.650 56.420 55.803 -0.055 0.000 0.945 34 Q CB 0.498 29.202 28.738 -0.056 0.000 1.012 34 Q HN 0.326 nan 8.270 nan 0.000 0.515 35 Q N -0.231 119.596 119.800 0.046 0.000 2.396 35 Q HA 0.200 4.540 4.340 -0.000 0.000 0.220 35 Q C 1.361 177.406 176.000 0.075 0.000 0.900 35 Q CA 0.229 56.073 55.803 0.068 0.000 0.925 35 Q CB 0.648 29.449 28.738 0.105 0.000 1.065 35 Q HN 0.429 nan 8.270 nan 0.000 0.535 36 I N -2.243 118.385 120.570 0.097 0.000 2.863 36 I HA 0.520 4.690 4.170 -0.000 0.000 0.311 36 I C -0.403 175.760 176.117 0.076 0.000 1.026 36 I CA -1.252 60.112 61.300 0.106 0.000 1.077 36 I CB 1.429 39.536 38.000 0.179 0.000 1.262 36 I HN -0.402 nan 8.210 nan 0.000 0.461 37 K N 3.167 123.610 120.400 0.071 0.000 2.130 37 K HA 0.534 4.854 4.320 -0.000 0.000 0.268 37 K C -0.966 175.674 176.600 0.067 0.000 0.983 37 K CA -0.412 55.910 56.287 0.059 0.000 0.893 37 K CB 1.680 34.209 32.500 0.049 0.000 1.066 37 K HN 0.718 nan 8.250 nan 0.000 0.450 38 Q N 0.806 120.640 119.800 0.055 0.000 2.451 38 Q HA 0.337 4.677 4.340 -0.000 0.000 0.281 38 Q C -0.963 175.060 176.000 0.039 0.000 1.099 38 Q CA -0.927 54.909 55.803 0.055 0.000 0.806 38 Q CB 3.078 31.849 28.738 0.055 0.000 1.419 38 Q HN 0.333 nan 8.270 nan 0.000 0.427 39 K N 1.768 122.189 120.400 0.036 0.000 2.234 39 K HA 0.448 4.768 4.320 -0.000 0.000 0.282 39 K C -1.193 175.415 176.600 0.013 0.000 1.039 39 K CA -0.127 56.175 56.287 0.024 0.000 0.928 39 K CB 0.506 33.021 32.500 0.024 0.000 1.039 39 K HN 0.454 nan 8.250 nan 0.000 0.470 40 L N 3.834 125.058 121.223 0.001 0.000 2.333 40 L HA 0.554 4.894 4.340 -0.000 0.000 0.269 40 L C -0.900 175.963 176.870 -0.012 0.000 1.010 40 L CA -1.409 53.422 54.840 -0.014 0.000 0.818 40 L CB 2.100 44.135 42.059 -0.040 0.000 1.306 40 L HN 0.357 nan 8.230 nan 0.000 0.430 41 V N 3.266 123.171 119.914 -0.015 0.000 2.487 41 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 41 V C -0.483 175.600 176.094 -0.018 0.000 1.028 41 V CA -0.482 61.812 62.300 -0.010 0.000 0.860 41 V CB 1.962 33.783 31.823 -0.004 0.000 0.991 41 V HN 0.419 nan 8.190 nan 0.000 0.427 42 L N 4.349 125.563 121.223 -0.015 0.000 2.346 42 L HA 0.652 4.992 4.340 -0.000 0.000 0.276 42 L C -0.524 176.343 176.870 -0.006 0.000 1.006 42 L CA -0.212 54.615 54.840 -0.020 0.000 0.817 42 L CB 1.858 43.901 42.059 -0.027 0.000 1.272 42 L HN 0.526 nan 8.230 nan 0.000 0.421 43 D N 4.328 124.724 120.400 -0.006 0.000 2.308 43 D HA 0.593 5.233 4.640 -0.000 0.000 0.242 43 D C -0.720 175.584 176.300 0.007 0.000 1.059 43 D CA -0.123 53.884 54.000 0.012 0.000 0.830 43 D CB 2.349 43.151 40.800 0.004 0.000 1.161 43 D HN 0.253 nan 8.370 nan 0.000 0.494 44 L N 1.663 122.907 121.223 0.035 0.000 2.385 44 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 44 L C -0.081 176.840 176.870 0.085 0.000 0.990 44 L CA -0.679 54.173 54.840 0.021 0.000 0.821 44 L CB 2.114 44.175 42.059 0.004 0.000 1.279 44 L HN 0.139 nan 8.230 nan 0.000 0.412 45 E N 4.194 124.438 120.200 0.074 0.000 2.199 45 E HA 0.592 4.942 4.350 -0.000 0.000 0.265 45 E C -1.206 175.494 176.600 0.167 0.000 0.882 45 E CA -0.481 56.030 56.400 0.186 0.000 0.759 45 E CB 2.696 32.547 29.700 0.251 0.000 1.148 45 E HN 0.460 nan 8.360 nan 0.000 0.412 46 M N 2.014 121.744 119.600 0.216 0.000 2.321 46 M HA 0.476 4.956 4.480 -0.000 0.000 0.315 46 M C -0.465 176.033 176.300 0.330 0.000 1.052 46 M CA -0.830 54.601 55.300 0.218 0.000 0.936 46 M CB 2.064 34.732 32.600 0.113 0.000 1.639 46 M HN 0.540 nan 8.290 nan 0.000 0.433 47 A N 2.185 125.268 122.820 0.438 0.000 2.492 47 A HA 0.364 4.684 4.320 -0.000 0.000 0.254 47 A C -0.874 176.882 177.584 0.287 0.000 1.091 47 A CA 0.455 52.691 52.037 0.331 0.000 0.768 47 A CB -0.294 18.894 19.000 0.314 0.000 1.028 47 A HN 0.881 nan 8.150 nan 0.000 0.498 48 H N 1.238 120.373 119.070 0.109 0.000 3.128 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.336 48 H C -1.208 174.153 175.328 0.055 0.000 1.026 48 H CA -0.517 55.578 56.048 0.078 0.000 1.376 48 H CB 1.103 30.907 29.762 0.071 0.000 1.882 48 H HN 0.746 nan 8.280 nan 0.000 0.479 49 D N 3.206 123.399 120.400 -0.344 0.000 2.401 49 D HA -0.090 4.550 4.640 -0.000 0.000 0.254 49 D C 0.611 176.832 176.300 -0.131 0.000 1.192 49 D CA 0.362 54.246 54.000 -0.194 0.000 0.885 49 D CB 0.834 41.528 40.800 -0.177 0.000 1.147 49 D HN 0.759 nan 8.370 nan 0.000 0.478 50 N N 3.747 122.448 118.700 0.002 0.000 2.446 50 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 50 N C 1.399 176.928 175.510 0.032 0.000 1.054 50 N CA 0.050 53.136 53.050 0.060 0.000 0.905 50 N CB 0.343 38.869 38.487 0.065 0.000 0.973 50 N HN 0.407 nan 8.380 nan 0.000 0.448 51 R N 0.509 121.010 120.500 0.001 0.000 2.081 51 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 51 R C 2.314 178.619 176.300 0.007 0.000 1.131 51 R CA 1.422 57.524 56.100 0.002 0.000 0.960 51 R CB -0.209 30.085 30.300 -0.009 0.000 0.856 51 R HN 0.160 nan 8.270 nan 0.000 0.436 52 A N 1.211 124.032 122.820 0.002 0.000 1.858 52 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 52 A C 2.366 179.967 177.584 0.028 0.000 1.190 52 A CA 1.730 53.774 52.037 0.011 0.000 0.617 52 A CB -0.774 18.230 19.000 0.007 0.000 0.827 52 A HN 0.398 nan 8.150 nan 0.000 0.443 53 A N -0.623 122.227 122.820 0.050 0.000 1.972 53 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 53 A C 2.351 179.960 177.584 0.041 0.000 1.169 53 A CA 1.846 53.917 52.037 0.056 0.000 0.635 53 A CB -1.279 17.774 19.000 0.088 0.000 0.810 53 A HN 0.756 nan 8.150 nan 0.000 0.446 54 G N -0.582 108.241 108.800 0.038 0.000 2.422 54 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 54 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 54 G C 1.613 176.526 174.900 0.022 0.000 1.140 54 G CA 0.940 46.059 45.100 0.030 0.000 0.775 54 G HN 0.412 nan 8.290 nan 0.000 0.545 55 K N 0.960 121.371 120.400 0.019 0.000 2.166 55 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 55 K C 2.873 179.481 176.600 0.014 0.000 1.052 55 K CA 1.220 57.515 56.287 0.014 0.000 0.969 55 K CB -0.250 32.257 32.500 0.010 0.000 0.761 55 K HN 0.451 nan 8.250 nan 0.000 0.459 56 S N 0.516 116.226 115.700 0.017 0.000 2.446 56 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 56 S C 0.557 175.166 174.600 0.015 0.000 1.016 56 S CA 0.692 58.901 58.200 0.015 0.000 0.943 56 S CB -0.064 63.147 63.200 0.017 0.000 0.786 56 S HN 0.229 nan 8.310 nan 0.000 0.508 57 D N 1.221 121.632 120.400 0.018 0.000 2.911 57 D HA -0.150 4.489 4.640 -0.000 0.000 0.227 57 D C -0.922 175.386 176.300 0.013 0.000 1.164 57 D CA 1.140 55.150 54.000 0.016 0.000 0.782 57 D CB -1.469 39.339 40.800 0.013 0.000 1.094 57 D HN 0.584 nan 8.370 nan 0.000 0.425 58 D N -0.487 119.922 120.400 0.015 0.000 2.303 58 D HA 0.227 4.867 4.640 -0.000 0.000 0.236 58 D C 1.239 177.545 176.300 0.010 0.000 1.068 58 D CA -0.543 53.463 54.000 0.011 0.000 0.830 58 D CB 1.711 42.519 40.800 0.013 0.000 1.109 58 D HN -0.040 nan 8.370 nan 0.000 0.496 59 V N 4.469 124.380 119.914 -0.004 0.000 2.688 59 V HA -0.201 3.918 4.120 -0.000 0.000 0.256 59 V C 1.970 178.057 176.094 -0.013 0.000 1.084 59 V CA 2.502 64.789 62.300 -0.021 0.000 1.103 59 V CB -0.449 31.346 31.823 -0.047 0.000 0.688 59 V HN 0.686 nan 8.190 nan 0.000 0.480 60 A N -0.791 122.031 122.820 0.004 0.000 2.067 60 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 60 A C 1.783 179.394 177.584 0.046 0.000 1.158 60 A CA 1.583 53.630 52.037 0.017 0.000 0.661 60 A CB -0.394 18.615 19.000 0.016 0.000 0.801 60 A HN 0.621 nan 8.150 nan 0.000 0.452 61 D N -0.167 120.268 120.400 0.058 0.000 2.340 61 D HA 0.295 4.935 4.640 -0.000 0.000 0.220 61 D C 0.724 177.147 176.300 0.204 0.000 1.039 61 D CA 0.817 54.883 54.000 0.109 0.000 0.866 61 D CB 0.120 40.967 40.800 0.078 0.000 0.913 61 D HN 0.436 nan 8.370 nan 0.000 0.523 62 A N 0.507 123.379 122.820 0.087 0.000 2.294 62 A HA 0.520 4.840 4.320 -0.000 0.000 0.330 62 A C -0.529 176.901 177.584 -0.257 0.000 1.133 62 A CA -0.591 51.438 52.037 -0.013 0.000 0.836 62 A CB 0.999 19.973 19.000 -0.043 0.000 1.190 62 A HN 0.127 nan 8.150 nan 0.000 0.492 63 L N 1.178 122.060 121.223 -0.568 0.000 2.261 63 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 63 L C -0.392 176.287 176.870 -0.319 0.000 1.059 63 L CA -0.256 54.253 54.840 -0.552 0.000 0.816 63 L CB 0.697 42.344 42.059 -0.687 0.000 1.191 63 L HN 0.619 nan 8.230 nan 0.000 0.431 64 D N 3.787 124.011 120.400 -0.293 0.000 2.416 64 D HA -0.027 4.613 4.640 -0.000 0.000 0.240 64 D C 0.962 177.014 176.300 -0.413 0.000 1.250 64 D CA -0.090 53.685 54.000 -0.375 0.000 0.967 64 D CB 0.246 40.880 40.800 -0.276 0.000 1.059 64 D HN 0.575 nan 8.370 nan 0.000 0.512 65 Y N 2.672 122.837 120.300 -0.226 0.000 2.298 65 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 65 Y C 1.863 177.648 175.900 -0.192 0.000 1.164 65 Y CA 1.079 59.041 58.100 -0.229 0.000 1.229 65 Y CB -0.914 37.424 38.460 -0.204 0.000 0.977 65 Y HN 0.280 nan 8.280 nan 0.000 0.538 66 A N 0.545 123.159 122.820 -0.344 0.000 1.897 66 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 66 A C 2.256 179.772 177.584 -0.114 0.000 1.181 66 A CA 1.520 53.474 52.037 -0.137 0.000 0.620 66 A CB -0.702 18.162 19.000 -0.226 0.000 0.821 66 A HN 0.596 nan 8.150 nan 0.000 0.443 67 Q N -0.514 119.180 119.800 -0.177 0.000 2.079 67 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 67 Q C 2.135 178.023 176.000 -0.186 0.000 0.974 67 Q CA 1.460 57.206 55.803 -0.095 0.000 0.840 67 Q CB -0.222 28.511 28.738 -0.008 0.000 0.898 67 Q HN 0.476 nan 8.270 nan 0.000 0.430 68 V N 0.248 119.873 119.914 -0.481 0.000 2.287 68 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 68 V C 2.159 178.146 176.094 -0.178 0.000 1.053 68 V CA 2.045 63.994 62.300 -0.585 0.000 1.027 68 V CB -0.588 30.865 31.823 -0.616 0.000 0.646 68 V HN 0.301 nan 8.190 nan 0.000 0.447 69 S N -0.889 114.756 115.700 -0.092 0.000 2.356 69 S HA -0.315 4.155 4.470 -0.000 0.000 0.223 69 S C 1.994 176.602 174.600 0.013 0.000 1.032 69 S CA 1.980 60.170 58.200 -0.017 0.000 1.005 69 S CB -0.368 62.843 63.200 0.018 0.000 0.867 69 S HN 0.693 nan 8.310 nan 0.000 0.449 70 Q N 0.958 120.768 119.800 0.017 0.000 2.061 70 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 70 Q C 2.246 178.293 176.000 0.078 0.000 0.984 70 Q CA 1.563 57.393 55.803 0.044 0.000 0.846 70 Q CB -0.385 28.378 28.738 0.040 0.000 0.902 70 Q HN 0.547 nan 8.270 nan 0.000 0.421 71 A N -0.167 122.722 122.820 0.115 0.000 1.902 71 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 71 A C 2.214 179.894 177.584 0.161 0.000 1.181 71 A CA 1.627 53.768 52.037 0.174 0.000 0.623 71 A CB -0.762 18.429 19.000 0.319 0.000 0.818 71 A HN 0.325 nan 8.150 nan 0.000 0.443 72 V N 0.021 120.003 119.914 0.114 0.000 2.307 72 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 72 V C 2.576 178.737 176.094 0.113 0.000 1.045 72 V CA 1.920 64.279 62.300 0.099 0.000 1.024 72 V CB -0.748 31.097 31.823 0.037 0.000 0.651 72 V HN 0.571 nan 8.190 nan 0.000 0.449 73 L N -0.357 120.914 121.223 0.080 0.000 2.042 73 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 73 L C 2.758 179.681 176.870 0.088 0.000 1.076 73 L CA 1.377 56.259 54.840 0.070 0.000 0.749 73 L CB -0.646 41.443 42.059 0.050 0.000 0.893 73 L HN 0.318 nan 8.230 nan 0.000 0.432 74 E N -0.823 119.436 120.200 0.098 0.000 2.072 74 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 74 E C 1.984 178.649 176.600 0.108 0.000 0.985 74 E CA 1.287 57.741 56.400 0.089 0.000 0.801 74 E CB -0.532 29.220 29.700 0.087 0.000 0.750 74 E HN 0.524 nan 8.360 nan 0.000 0.452 75 H N 0.497 119.618 119.070 0.086 0.000 2.289 75 H HA -0.061 4.494 4.556 -0.001 0.000 0.296 75 H C 2.081 177.522 175.328 0.188 0.000 1.091 75 H CA 2.135 58.254 56.048 0.119 0.000 1.274 75 H CB -0.182 29.646 29.762 0.109 0.000 1.364 75 H HN 0.083 nan 8.280 nan 0.000 0.490 76 I N 0.037 120.735 120.570 0.214 0.000 2.286 76 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 76 I C 2.272 178.508 176.117 0.199 0.000 1.104 76 I CA 1.330 62.748 61.300 0.197 0.000 1.397 76 I CB -0.319 37.717 38.000 0.059 0.000 1.072 76 I HN 0.381 nan 8.210 nan 0.000 0.417 77 E N 0.607 120.872 120.200 0.109 0.000 2.118 77 E HA -0.274 4.075 4.350 -0.000 0.000 0.195 77 E C 2.009 178.639 176.600 0.051 0.000 0.992 77 E CA 1.176 57.622 56.400 0.077 0.000 0.804 77 E CB -0.061 29.670 29.700 0.051 0.000 0.741 77 E HN 0.534 nan 8.360 nan 0.000 0.458 78 Q N -0.312 119.499 119.800 0.018 0.000 2.425 78 Q HA 0.095 4.435 4.340 -0.000 0.000 0.204 78 Q C 0.575 176.506 176.000 -0.116 0.000 0.933 78 Q CA 0.087 55.864 55.803 -0.042 0.000 0.939 78 Q CB 0.955 29.662 28.738 -0.051 0.000 1.044 78 Q HN 0.085 nan 8.270 nan 0.000 0.513 79 G N 0.279 109.011 108.800 -0.114 0.000 2.502 79 G HA2 0.541 4.501 3.960 -0.000 0.000 0.305 79 G HA3 0.541 4.501 3.960 -0.000 0.000 0.305 79 G C -0.793 173.845 174.900 -0.437 0.000 1.190 79 G CA -0.638 44.191 45.100 -0.452 0.000 0.933 79 G HN 0.082 nan 8.290 nan 0.000 0.503 80 R N -0.553 119.534 120.500 -0.689 0.000 2.513 80 R HA 0.521 4.861 4.340 -0.000 0.000 0.301 80 R C -1.584 174.360 176.300 -0.593 0.000 0.968 80 R CA -0.394 55.460 56.100 -0.411 0.000 0.872 80 R CB 1.911 32.078 30.300 -0.221 0.000 1.177 80 R HN 0.392 nan 8.270 nan 0.000 0.444 81 F N 1.664 121.581 119.950 -0.054 0.000 2.576 81 F HA 0.362 4.888 4.527 -0.000 0.000 0.313 81 F C 0.948 176.705 175.800 -0.071 0.000 1.078 81 F CA -0.904 57.066 58.000 -0.051 0.000 0.921 81 F CB 1.670 40.649 39.000 -0.035 0.000 1.232 81 F HN 0.257 nan 8.300 nan 0.000 0.459 82 L N 1.227 122.514 121.223 0.107 0.000 2.168 82 L HA 0.236 4.576 4.340 -0.000 0.000 0.203 82 L C -0.049 176.815 176.870 -0.010 0.000 1.078 82 L CA 0.807 55.646 54.840 -0.002 0.000 0.780 82 L CB 0.137 42.170 42.059 -0.042 0.000 0.939 82 L HN 0.386 nan 8.230 nan 0.000 0.451 83 L N -0.594 120.651 121.223 0.037 0.000 2.346 83 L HA 0.227 4.567 4.340 -0.000 0.000 0.274 83 L C 1.214 178.069 176.870 -0.025 0.000 1.007 83 L CA -0.554 54.280 54.840 -0.011 0.000 0.818 83 L CB 2.205 44.256 42.059 -0.014 0.000 1.284 83 L HN -0.145 nan 8.230 nan 0.000 0.424 84 V N -0.807 119.072 119.914 -0.058 0.000 2.490 84 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 84 V C 1.777 177.816 176.094 -0.092 0.000 1.061 84 V CA 1.505 63.748 62.300 -0.094 0.000 1.064 84 V CB -0.601 31.177 31.823 -0.075 0.000 0.670 84 V HN 0.878 nan 8.190 nan 0.000 0.461 85 E N 0.888 121.054 120.200 -0.057 0.000 2.130 85 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 85 E C 2.370 178.947 176.600 -0.040 0.000 0.998 85 E CA 2.155 58.528 56.400 -0.045 0.000 0.806 85 E CB -0.449 29.234 29.700 -0.029 0.000 0.738 85 E HN 0.759 nan 8.360 nan 0.000 0.459 86 R N 0.227 120.717 120.500 -0.017 0.000 2.093 86 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 86 R C 1.990 178.272 176.300 -0.030 0.000 1.101 86 R CA 0.941 57.062 56.100 0.035 0.000 0.979 86 R CB -0.100 30.287 30.300 0.145 0.000 0.877 86 R HN 0.070 nan 8.270 nan 0.000 0.441 87 V N 1.463 121.251 119.914 -0.209 0.000 2.287 87 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 87 V C 2.553 178.524 176.094 -0.205 0.000 1.053 87 V CA 2.074 64.119 62.300 -0.426 0.000 1.027 87 V CB -0.823 30.649 31.823 -0.584 0.000 0.646 87 V HN 0.572 nan 8.190 nan 0.000 0.447 88 A N -0.370 122.362 122.820 -0.147 0.000 1.898 88 A HA -0.234 4.085 4.320 -0.000 0.000 0.216 88 A C 2.187 179.716 177.584 -0.092 0.000 1.181 88 A CA 1.966 53.937 52.037 -0.110 0.000 0.620 88 A CB -0.511 18.435 19.000 -0.090 0.000 0.819 88 A HN 0.538 nan 8.150 nan 0.000 0.442 89 E N 0.259 120.418 120.200 -0.069 0.000 2.051 89 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 89 E C 1.921 178.488 176.600 -0.055 0.000 0.991 89 E CA 1.805 58.173 56.400 -0.052 0.000 0.799 89 E CB -0.224 29.462 29.700 -0.024 0.000 0.748 89 E HN 0.723 nan 8.360 nan 0.000 0.449 90 E N -0.735 119.439 120.200 -0.045 0.000 2.107 90 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 90 E C 2.109 178.592 176.600 -0.195 0.000 0.982 90 E CA 0.965 57.319 56.400 -0.076 0.000 0.809 90 E CB 0.125 29.850 29.700 0.042 0.000 0.756 90 E HN 0.113 nan 8.360 nan 0.000 0.459 91 V N 1.455 121.266 119.914 -0.172 0.000 2.307 91 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 91 V C 2.355 178.384 176.094 -0.108 0.000 1.045 91 V CA 1.816 64.018 62.300 -0.162 0.000 1.024 91 V CB -0.684 31.072 31.823 -0.111 0.000 0.651 91 V HN 0.310 nan 8.190 nan 0.000 0.449 92 A N 0.104 122.865 122.820 -0.099 0.000 1.892 92 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 92 A C 2.202 179.745 177.584 -0.067 0.000 1.188 92 A CA 2.435 54.418 52.037 -0.089 0.000 0.631 92 A CB -0.568 18.369 19.000 -0.105 0.000 0.822 92 A HN 0.587 nan 8.150 nan 0.000 0.447 93 E N -0.047 120.110 120.200 -0.071 0.000 2.072 93 E HA -0.122 4.227 4.350 -0.000 0.000 0.191 93 E C 1.900 178.467 176.600 -0.055 0.000 0.985 93 E CA 1.177 57.544 56.400 -0.055 0.000 0.801 93 E CB -0.438 29.233 29.700 -0.049 0.000 0.750 93 E HN 0.561 nan 8.360 nan 0.000 0.452 94 L N -0.038 121.133 121.223 -0.088 0.000 2.042 94 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 94 L C 2.232 179.113 176.870 0.019 0.000 1.076 94 L CA 1.504 56.299 54.840 -0.074 0.000 0.749 94 L CB -0.220 41.746 42.059 -0.155 0.000 0.893 94 L HN 0.225 nan 8.230 nan 0.000 0.432 95 I N -0.387 120.230 120.570 0.078 0.000 2.202 95 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 95 I C 2.622 178.849 176.117 0.184 0.000 1.091 95 I CA 1.527 62.968 61.300 0.235 0.000 1.368 95 I CB -0.215 37.859 38.000 0.123 0.000 1.058 95 I HN 0.309 nan 8.210 nan 0.000 0.410 96 M N -0.278 119.363 119.600 0.069 0.000 2.117 96 M HA -0.177 4.302 4.480 -0.000 0.000 0.262 96 M C 2.341 178.655 176.300 0.022 0.000 1.065 96 M CA 1.890 57.220 55.300 0.050 0.000 1.114 96 M CB -0.687 31.921 32.600 0.014 0.000 1.361 96 M HN 0.249 nan 8.290 nan 0.000 0.408 97 T N 0.032 114.575 114.554 -0.018 0.000 2.737 97 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 97 T C 1.879 176.499 174.700 -0.132 0.000 1.038 97 T CA 1.103 63.168 62.100 -0.059 0.000 1.144 97 T CB -0.171 68.659 68.868 -0.064 0.000 0.866 97 T HN 0.376 nan 8.240 nan 0.000 0.434 98 R N -0.262 120.086 120.500 -0.252 0.000 2.161 98 R HA 0.124 4.464 4.340 -0.000 0.000 0.213 98 R C 1.111 176.965 176.300 -0.744 0.000 1.055 98 R CA 0.849 56.599 56.100 -0.583 0.000 0.996 98 R CB -0.047 29.684 30.300 -0.949 0.000 0.901 98 R HN 0.375 nan 8.270 nan 0.000 0.456 99 F N -0.470 119.479 119.950 -0.002 0.000 2.661 99 F HA 0.401 4.928 4.527 -0.000 0.000 0.306 99 F C 0.796 176.613 175.800 0.029 0.000 1.094 99 F CA -0.182 57.821 58.000 0.004 0.000 1.254 99 F CB 0.641 39.636 39.000 -0.008 0.000 1.040 99 F HN -0.078 nan 8.300 nan 0.000 0.562 100 A N 0.026 122.915 122.820 0.115 0.000 2.872 100 A HA -0.187 4.133 4.320 -0.000 0.000 0.273 100 A C 0.029 177.704 177.584 0.151 0.000 1.442 100 A CA 0.479 52.581 52.037 0.109 0.000 0.801 100 A CB -2.559 16.501 19.000 0.100 0.000 1.031 100 A HN 0.062 nan 8.150 nan 0.000 0.582 101 V N 1.142 121.155 119.914 0.164 0.000 2.432 101 V HA 0.297 4.417 4.120 -0.000 0.000 0.271 101 V C -0.278 175.900 176.094 0.139 0.000 1.046 101 V CA -0.357 62.045 62.300 0.170 0.000 0.945 101 V CB 1.295 33.214 31.823 0.161 0.000 0.992 101 V HN 0.468 nan 8.190 nan 0.000 0.471 102 P HA 0.034 nan 4.420 nan 0.000 0.234 102 P C -0.218 177.218 177.300 0.227 0.000 1.175 102 P CA 0.534 63.729 63.100 0.159 0.000 0.801 102 P CB 0.518 32.305 31.700 0.145 0.000 0.891 103 W N 1.729 123.056 121.300 0.046 0.000 3.425 103 W HA 0.517 5.177 4.660 -0.000 0.000 0.318 103 W C -2.235 174.310 176.519 0.043 0.000 1.201 103 W CA -0.608 56.759 57.345 0.037 0.000 1.212 103 W CB 1.221 30.699 29.460 0.030 0.000 1.355 103 W HN -0.210 nan 8.180 nan 0.000 0.515 104 L N 2.602 123.282 121.223 -0.906 0.000 2.622 104 L HA 0.721 5.061 4.340 -0.000 0.000 0.258 104 L C -1.449 174.691 176.870 -1.218 0.000 0.996 104 L CA -1.384 52.931 54.840 -0.876 0.000 0.858 104 L CB 1.945 43.814 42.059 -0.317 0.000 1.449 104 L HN 0.549 nan 8.230 nan 0.000 0.411 105 R N 1.663 121.671 120.500 -0.819 0.000 2.534 105 R HA 0.860 5.199 4.340 -0.000 0.000 0.301 105 R C -1.574 174.599 176.300 -0.212 0.000 0.961 105 R CA -0.602 55.227 56.100 -0.452 0.000 0.871 105 R CB 1.380 31.547 30.300 -0.222 0.000 1.170 105 R HN 0.700 nan 8.270 nan 0.000 0.446 106 I N 3.648 124.121 120.570 -0.162 0.000 2.474 106 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 106 I C -0.247 175.827 176.117 -0.072 0.000 1.005 106 I CA -0.747 60.492 61.300 -0.102 0.000 1.113 106 I CB 1.611 39.549 38.000 -0.103 0.000 1.289 106 I HN 0.637 nan 8.210 nan 0.000 0.436 107 R N 5.577 126.048 120.500 -0.049 0.000 2.393 107 R HA 0.652 4.991 4.340 -0.000 0.000 0.315 107 R C -1.907 174.370 176.300 -0.039 0.000 0.952 107 R CA -0.707 55.371 56.100 -0.038 0.000 0.842 107 R CB 1.451 31.736 30.300 -0.025 0.000 1.163 107 R HN 0.463 nan 8.270 nan 0.000 0.450 108 L N 3.592 124.789 121.223 -0.044 0.000 2.349 108 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 108 L C -1.205 175.642 176.870 -0.038 0.000 0.996 108 L CA 0.021 54.833 54.840 -0.048 0.000 0.825 108 L CB 2.269 44.287 42.059 -0.069 0.000 1.243 108 L HN 0.623 nan 8.230 nan 0.000 0.412 109 T N 4.216 118.752 114.554 -0.030 0.000 2.829 109 T HA 0.395 4.745 4.350 -0.000 0.000 0.280 109 T C -0.620 174.071 174.700 -0.016 0.000 0.999 109 T CA -0.619 61.470 62.100 -0.018 0.000 0.983 109 T CB 1.478 70.339 68.868 -0.011 0.000 0.968 109 T HN 0.453 nan 8.240 nan 0.000 0.446 110 K N 3.882 124.277 120.400 -0.008 0.000 2.414 110 K HA 0.341 4.661 4.320 -0.000 0.000 0.251 110 K C -1.943 174.667 176.600 0.016 0.000 1.037 110 K CA -2.396 53.892 56.287 0.002 0.000 0.980 110 K CB 0.967 33.467 32.500 0.001 0.000 1.280 110 K HN 0.187 nan 8.250 nan 0.000 0.451 111 P HA -0.012 nan 4.420 nan 0.000 0.225 111 P C 1.042 178.364 177.300 0.036 0.000 1.156 111 P CA 0.633 63.747 63.100 0.023 0.000 0.787 111 P CB 0.304 32.015 31.700 0.019 0.000 0.802 112 G N 0.250 109.079 108.800 0.048 0.000 2.509 112 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 112 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 112 G C 1.595 176.545 174.900 0.083 0.000 1.124 112 G CA 0.678 45.820 45.100 0.070 0.000 0.776 112 G HN 0.311 nan 8.290 nan 0.000 0.547 113 A N -0.035 122.828 122.820 0.070 0.000 1.877 113 A HA 0.229 4.548 4.320 -0.000 0.000 0.216 113 A C 1.407 179.047 177.584 0.093 0.000 1.186 113 A CA 1.666 53.754 52.037 0.085 0.000 0.620 113 A CB -0.495 18.540 19.000 0.057 0.000 0.822 113 A HN 1.066 nan 8.150 nan 0.000 0.443 114 V N -2.455 117.499 119.914 0.067 0.000 2.531 114 V HA 0.519 4.639 4.120 -0.000 0.000 0.301 114 V C -2.208 173.914 176.094 0.047 0.000 1.034 114 V CA -1.553 60.784 62.300 0.061 0.000 0.865 114 V CB 1.957 33.810 31.823 0.051 0.000 0.995 114 V HN 0.195 nan 8.190 nan 0.000 0.424 115 P HA -0.084 nan 4.420 nan 0.000 0.221 115 P C 0.878 178.191 177.300 0.023 0.000 1.150 115 P CA 1.156 64.275 63.100 0.032 0.000 0.800 115 P CB 0.347 32.061 31.700 0.024 0.000 0.787 116 Q N -0.373 119.440 119.800 0.022 0.000 2.482 116 Q HA 0.243 4.583 4.340 -0.000 0.000 0.209 116 Q C 0.832 176.842 176.000 0.016 0.000 0.961 116 Q CA 0.350 56.163 55.803 0.017 0.000 0.945 116 Q CB -0.234 28.513 28.738 0.015 0.000 1.012 116 Q HN 0.229 nan 8.270 nan 0.000 0.515 117 A N 0.072 122.904 122.820 0.020 0.000 2.380 117 A HA 0.434 4.753 4.320 -0.000 0.000 0.315 117 A C 0.354 177.948 177.584 0.017 0.000 1.101 117 A CA -0.687 51.360 52.037 0.017 0.000 0.771 117 A CB 1.187 20.198 19.000 0.019 0.000 1.287 117 A HN 0.096 nan 8.150 nan 0.000 0.436 118 K N 0.571 120.979 120.400 0.013 0.000 2.155 118 K HA 0.191 4.511 4.320 -0.000 0.000 0.203 118 K C 0.649 177.257 176.600 0.013 0.000 1.052 118 K CA 1.473 57.767 56.287 0.012 0.000 0.948 118 K CB -0.013 32.492 32.500 0.008 0.000 0.728 118 K HN 1.060 nan 8.250 nan 0.000 0.448 119 G N -0.358 108.450 108.800 0.013 0.000 2.466 119 G HA2 0.398 4.358 3.960 -0.000 0.000 0.291 119 G HA3 0.398 4.358 3.960 -0.000 0.000 0.291 119 G C -1.686 173.220 174.900 0.011 0.000 1.460 119 G CA -0.367 44.741 45.100 0.013 0.000 0.791 119 G HN 0.247 nan 8.290 nan 0.000 0.505 120 V N -1.966 117.954 119.914 0.010 0.000 3.007 120 V HA 1.086 5.205 4.120 -0.000 0.000 0.311 120 V C 0.277 176.370 176.094 -0.002 0.000 1.120 120 V CA 0.271 62.575 62.300 0.006 0.000 0.980 120 V CB 1.439 33.270 31.823 0.013 0.000 1.033 120 V HN 2.425 nan 8.190 nan 0.000 0.429 121 G N 0.990 109.785 108.800 -0.008 0.000 2.428 121 G HA2 0.710 4.669 3.960 -0.000 0.000 0.305 121 G HA3 0.710 4.669 3.960 -0.000 0.000 0.305 121 G C -1.103 173.785 174.900 -0.021 0.000 1.260 121 G CA 0.108 45.197 45.100 -0.018 0.000 0.853 121 G HN 2.065 nan 8.290 nan 0.000 0.480 122 V N -1.970 117.926 119.914 -0.030 0.000 2.823 122 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 122 V C -0.565 175.508 176.094 -0.035 0.000 1.072 122 V CA -1.125 61.156 62.300 -0.032 0.000 0.937 122 V CB 1.708 33.507 31.823 -0.040 0.000 1.013 122 V HN 0.763 nan 8.190 nan 0.000 0.430 123 I N 4.914 125.465 120.570 -0.031 0.000 2.418 123 I HA 0.619 4.789 4.170 -0.000 0.000 0.287 123 I C -0.508 175.584 176.117 -0.041 0.000 1.008 123 I CA -0.543 60.736 61.300 -0.034 0.000 1.104 123 I CB 1.722 39.711 38.000 -0.019 0.000 1.264 123 I HN 0.802 nan 8.210 nan 0.000 0.438 124 I N 2.286 122.816 120.570 -0.065 0.000 2.689 124 I HA 0.640 4.809 4.170 -0.000 0.000 0.299 124 I C -1.021 175.016 176.117 -0.134 0.000 1.059 124 I CA -0.593 60.659 61.300 -0.079 0.000 1.055 124 I CB 2.366 40.318 38.000 -0.080 0.000 1.243 124 I HN 0.473 nan 8.210 nan 0.000 0.425 125 E N 5.125 125.246 120.200 -0.133 0.000 2.176 125 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 125 E C -1.192 175.279 176.600 -0.216 0.000 0.893 125 E CA -1.056 55.198 56.400 -0.244 0.000 0.761 125 E CB 2.074 31.715 29.700 -0.098 0.000 1.133 125 E HN 0.426 nan 8.360 nan 0.000 0.409 126 R N 1.126 121.424 120.500 -0.337 0.000 2.744 126 R HA 0.826 5.166 4.340 -0.000 0.000 0.279 126 R C -1.026 175.147 176.300 -0.211 0.000 0.977 126 R CA -0.939 55.039 56.100 -0.203 0.000 0.906 126 R CB 2.142 32.348 30.300 -0.156 0.000 1.197 126 R HN 0.612 nan 8.270 nan 0.000 0.463 127 A N 1.874 124.664 122.820 -0.049 0.000 2.587 127 A HA 0.743 5.062 4.320 -0.000 0.000 0.293 127 A C -0.739 176.875 177.584 0.050 0.000 1.087 127 A CA -0.824 51.243 52.037 0.049 0.000 0.692 127 A CB 1.650 20.773 19.000 0.205 0.000 1.291 127 A HN 0.425 nan 8.150 nan 0.000 0.407 128 R N 0.000 120.541 120.500 0.069 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.131 56.100 0.052 0.000 0.921 128 R CB 0.000 30.330 30.300 0.050 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535