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 1ewj_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.006 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 D N 2.300 122.702 120.400 0.004 0.000 2.434 3 D HA 0.495 5.130 4.640 -0.008 0.000 0.252 3 D C 0.119 176.423 176.300 0.007 0.000 1.185 3 D CA 0.741 54.743 54.000 0.003 0.000 0.886 3 D CB 1.181 41.981 40.800 -0.000 0.000 1.148 3 D HN 0.656 nan 8.370 nan 0.000 0.483 4 Q N 0.618 120.424 119.800 0.009 0.000 2.605 4 Q HA 0.759 5.095 4.340 -0.008 0.000 0.296 4 Q C -1.867 174.143 176.000 0.016 0.000 1.056 4 Q CA -1.011 54.801 55.803 0.014 0.000 0.778 4 Q CB 2.073 30.824 28.738 0.022 0.000 1.497 4 Q HN 0.414 nan 8.270 nan 0.000 0.443 5 A N 1.001 123.833 122.820 0.019 0.000 2.343 5 A HA 0.747 5.063 4.320 -0.008 0.000 0.308 5 A C -1.015 176.587 177.584 0.030 0.000 1.092 5 A CA -0.188 51.863 52.037 0.022 0.000 0.751 5 A CB 1.066 20.074 19.000 0.014 0.000 1.203 5 A HN 0.685 nan 8.150 nan 0.000 0.452 6 T N 0.688 115.266 114.554 0.040 0.000 2.893 6 T HA 0.842 5.187 4.350 -0.008 0.000 0.291 6 T C -2.838 171.884 174.700 0.036 0.000 1.028 6 T CA -1.735 60.389 62.100 0.041 0.000 0.995 6 T CB 1.526 70.429 68.868 0.057 0.000 1.051 6 T HN 0.410 nan 8.240 nan 0.000 0.470 7 P HA 0.378 nan 4.420 nan 0.000 0.276 7 P C -0.923 176.344 177.300 -0.056 0.000 1.244 7 P CA -0.697 62.397 63.100 -0.011 0.000 0.801 7 P CB 0.457 32.133 31.700 -0.040 0.000 1.006 8 N N 0.991 119.699 118.700 0.013 0.000 2.564 8 N HA 0.319 5.054 4.740 -0.008 0.000 0.248 8 N C -0.669 174.812 175.510 -0.048 0.000 0.986 8 N CA -0.458 52.609 53.050 0.028 0.000 0.921 8 N CB 0.719 39.355 38.487 0.249 0.000 1.136 8 N HN 0.252 nan 8.380 nan 0.000 0.509 9 L N 2.989 123.882 121.223 -0.550 0.000 2.344 9 L HA 0.629 4.964 4.340 -0.008 0.000 0.272 9 L C -2.049 174.107 176.870 -1.190 0.000 1.035 9 L CA -1.938 52.425 54.840 -0.795 0.000 0.807 9 L CB 1.425 42.902 42.059 -0.970 0.000 1.237 9 L HN 0.255 nan 8.230 nan 0.000 0.442 10 P HA 0.194 nan 4.420 nan 0.000 0.280 10 P C -1.078 175.939 177.300 -0.472 0.000 1.272 10 P CA -0.570 61.700 63.100 -1.384 0.000 0.819 10 P CB 1.740 32.842 31.700 -0.996 0.000 1.122 11 S N -0.320 115.232 115.700 -0.248 0.000 2.614 11 S HA 0.247 4.712 4.470 -0.008 0.000 0.259 11 S C 0.756 175.331 174.600 -0.042 0.000 1.118 11 S CA -0.564 57.649 58.200 0.020 0.000 1.065 11 S CB 0.368 63.763 63.200 0.324 0.000 1.121 11 S HN 0.285 nan 8.310 nan 0.000 0.458 12 R N 1.746 122.205 120.500 -0.068 0.000 2.189 12 R HA 0.040 4.375 4.340 -0.008 0.000 0.223 12 R C -0.377 175.865 176.300 -0.097 0.000 1.092 12 R CA 0.941 56.991 56.100 -0.084 0.000 0.989 12 R CB 0.118 30.373 30.300 -0.075 0.000 0.876 12 R HN 0.586 nan 8.270 nan 0.000 0.457 13 D N -1.423 118.940 120.400 -0.062 0.000 2.333 13 D HA 0.063 4.698 4.640 -0.008 0.000 0.225 13 D C 0.325 176.665 176.300 0.068 0.000 1.345 13 D CA -0.371 53.592 54.000 -0.062 0.000 0.971 13 D CB 0.209 40.991 40.800 -0.030 0.000 1.451 13 D HN -0.139 nan 8.370 nan 0.000 0.561 14 F N 0.943 120.843 119.950 -0.084 0.000 2.147 14 F HA -0.248 4.274 4.527 -0.008 0.000 0.301 14 F C 1.707 177.444 175.800 -0.105 0.000 1.084 14 F CA 0.593 58.517 58.000 -0.127 0.000 1.268 14 F CB 0.120 39.061 39.000 -0.098 0.000 1.009 14 F HN 0.407 nan 8.300 nan 0.000 0.486 15 D N 0.236 120.717 120.400 0.135 0.000 2.087 15 D HA -0.150 4.485 4.640 -0.008 0.000 0.192 15 D C 2.305 178.639 176.300 0.057 0.000 0.993 15 D CA 1.661 55.703 54.000 0.069 0.000 0.828 15 D CB -0.554 40.273 40.800 0.044 0.000 0.968 15 D HN 0.065 nan 8.370 nan 0.000 0.448 16 S N -0.145 115.588 115.700 0.056 0.000 2.370 16 S HA -0.139 4.327 4.470 -0.008 0.000 0.226 16 S C 2.096 176.759 174.600 0.105 0.000 1.033 16 S CA 1.478 59.717 58.200 0.066 0.000 1.011 16 S CB -0.495 62.731 63.200 0.043 0.000 0.852 16 S HN 0.307 nan 8.310 nan 0.000 0.457 17 T N 2.594 117.192 114.554 0.074 0.000 2.614 17 T HA -0.066 4.280 4.350 -0.008 0.000 0.263 17 T C 2.242 177.014 174.700 0.121 0.000 1.055 17 T CA 1.342 63.490 62.100 0.080 0.000 1.162 17 T CB -0.748 68.013 68.868 -0.178 0.000 0.863 17 T HN 0.467 nan 8.240 nan 0.000 0.414 18 A N 1.783 124.573 122.820 -0.049 0.000 1.884 18 A HA -0.071 4.244 4.320 -0.008 0.000 0.219 18 A C 2.662 180.288 177.584 0.070 0.000 1.197 18 A CA 2.475 54.484 52.037 -0.046 0.000 0.637 18 A CB -1.409 17.549 19.000 -0.069 0.000 0.827 18 A HN 0.551 nan 8.150 nan 0.000 0.450 19 A N -1.134 121.733 122.820 0.080 0.000 1.859 19 A HA -0.160 4.155 4.320 -0.008 0.000 0.217 19 A C 2.095 179.735 177.584 0.094 0.000 1.198 19 A CA 2.000 54.084 52.037 0.078 0.000 0.629 19 A CB -0.957 18.090 19.000 0.079 0.000 0.830 19 A HN 0.865 nan 8.150 nan 0.000 0.446 20 F N -0.678 119.281 119.950 0.015 0.000 2.091 20 F HA -0.247 4.274 4.527 -0.009 0.000 0.299 20 F C 2.137 177.878 175.800 -0.100 0.000 1.103 20 F CA 2.053 60.023 58.000 -0.049 0.000 1.228 20 F CB -0.558 38.399 39.000 -0.073 0.000 0.984 20 F HN 0.317 nan 8.300 nan 0.000 0.477 21 Y N 0.239 120.463 120.300 -0.128 0.000 2.314 21 Y HA -0.109 4.437 4.550 -0.007 0.000 0.293 21 Y C 2.470 178.353 175.900 -0.028 0.000 1.129 21 Y CA 1.508 59.514 58.100 -0.156 0.000 1.201 21 Y CB -0.853 37.524 38.460 -0.139 0.000 0.999 21 Y HN 0.138 nan 8.280 nan 0.000 0.541 22 E N 0.223 120.484 120.200 0.101 0.000 2.130 22 E HA -0.250 4.096 4.350 -0.008 0.000 0.196 22 E C 2.016 178.613 176.600 -0.005 0.000 0.998 22 E CA 1.292 57.735 56.400 0.072 0.000 0.806 22 E CB -0.066 29.655 29.700 0.035 0.000 0.738 22 E HN 0.292 nan 8.360 nan 0.000 0.459 23 R N -0.464 119.973 120.500 -0.105 0.000 2.285 23 R HA 0.003 4.338 4.340 -0.008 0.000 0.213 23 R C 1.068 177.255 176.300 -0.188 0.000 1.068 23 R CA 0.544 56.549 56.100 -0.158 0.000 1.004 23 R CB 0.145 30.310 30.300 -0.225 0.000 0.873 23 R HN 0.183 nan 8.270 nan 0.000 0.467 24 L N -1.008 120.127 121.223 -0.147 0.000 2.818 24 L HA 0.305 4.640 4.340 -0.008 0.000 0.243 24 L C 0.944 177.794 176.870 -0.034 0.000 1.185 24 L CA 0.123 54.883 54.840 -0.133 0.000 0.988 24 L CB 0.718 42.734 42.059 -0.072 0.000 1.292 24 L HN 0.384 nan 8.230 nan 0.000 0.519 25 G N -0.206 108.576 108.800 -0.030 0.000 2.199 25 G HA2 -0.314 3.642 3.960 -0.008 0.000 0.254 25 G HA3 -0.314 3.642 3.960 -0.008 0.000 0.254 25 G C 0.188 175.054 174.900 -0.057 0.000 0.982 25 G CA -0.333 44.726 45.100 -0.068 0.000 0.632 25 G HN 0.208 nan 8.290 nan 0.000 0.529 26 F N 1.417 121.409 119.950 0.070 0.000 2.429 26 F HA 0.537 5.059 4.527 -0.009 0.000 0.348 26 F C 1.186 177.022 175.800 0.059 0.000 1.109 26 F CA 0.900 58.963 58.000 0.106 0.000 1.232 26 F CB 1.551 40.669 39.000 0.197 0.000 1.157 26 F HN 0.263 nan 8.300 nan 0.000 0.564 27 G N 3.260 112.209 108.800 0.248 0.000 2.620 27 G HA2 0.549 4.504 3.960 -0.008 0.000 0.301 27 G HA3 0.549 4.504 3.960 -0.008 0.000 0.301 27 G C -1.074 173.899 174.900 0.123 0.000 1.347 27 G CA -0.883 44.299 45.100 0.138 0.000 0.971 27 G HN 0.544 nan 8.290 nan 0.000 0.488 28 I N 1.538 122.147 120.570 0.065 0.000 2.683 28 I HA -0.024 4.142 4.170 -0.008 0.000 0.286 28 I C 0.942 177.104 176.117 0.075 0.000 1.175 28 I CA 0.140 61.466 61.300 0.042 0.000 1.429 28 I CB 1.520 39.515 38.000 -0.008 0.000 1.371 28 I HN 0.181 nan 8.210 nan 0.000 0.569 29 V N 7.185 127.168 119.914 0.116 0.000 3.212 29 V HA 0.150 4.266 4.120 -0.008 0.000 0.244 29 V C 0.007 176.234 176.094 0.223 0.000 1.151 29 V CA 0.474 62.865 62.300 0.151 0.000 1.119 29 V CB 0.445 32.369 31.823 0.168 0.000 0.838 29 V HN 0.640 nan 8.190 nan 0.000 0.470 30 F N 0.288 120.266 119.950 0.046 0.000 2.641 30 F HA 0.717 5.239 4.527 -0.008 0.000 0.308 30 F C -0.830 174.990 175.800 0.034 0.000 1.105 30 F CA -0.940 57.095 58.000 0.059 0.000 0.964 30 F CB 1.482 40.544 39.000 0.104 0.000 1.294 30 F HN -0.112 nan 8.300 nan 0.000 0.442 31 R N 4.245 124.297 120.500 -0.746 0.000 2.515 31 R HA 0.403 4.738 4.340 -0.008 0.000 0.278 31 R C -2.222 173.688 176.300 -0.651 0.000 1.107 31 R CA -0.413 55.414 56.100 -0.455 0.000 0.945 31 R CB 1.638 31.797 30.300 -0.235 0.000 1.219 31 R HN 0.790 nan 8.270 nan 0.000 0.434 32 D N 1.710 121.991 120.400 -0.199 0.000 2.712 32 D HA 0.533 5.168 4.640 -0.008 0.000 0.252 32 D C 0.483 176.909 176.300 0.209 0.000 1.123 32 D CA 0.051 54.066 54.000 0.025 0.000 1.109 32 D CB 1.977 43.013 40.800 0.393 0.000 1.313 32 D HN 0.490 nan 8.370 nan 0.000 0.629 33 A N -0.932 122.027 122.820 0.232 0.000 1.975 33 A HA 0.240 4.556 4.320 -0.008 0.000 0.215 33 A C 1.464 179.250 177.584 0.336 0.000 1.170 33 A CA 1.543 53.718 52.037 0.230 0.000 0.656 33 A CB -0.237 18.844 19.000 0.136 0.000 0.821 33 A HN 0.436 nan 8.150 nan 0.000 0.449 34 G N -2.940 106.108 108.800 0.414 0.000 3.519 34 G HA2 0.377 4.333 3.960 -0.008 0.000 0.269 34 G HA3 0.377 4.333 3.960 -0.008 0.000 0.269 34 G C -0.354 174.993 174.900 0.745 0.000 1.028 34 G CA -0.232 45.160 45.100 0.487 0.000 0.809 34 G HN 0.324 nan 8.290 nan 0.000 0.521 35 W N 0.515 122.094 121.300 0.465 0.000 3.615 35 W HA 0.618 5.274 4.660 -0.007 0.000 0.319 35 W C -2.055 174.567 176.519 0.171 0.000 1.172 35 W CA -0.795 56.750 57.345 0.333 0.000 1.240 35 W CB 1.614 31.257 29.460 0.305 0.000 1.313 35 W HN -0.213 nan 8.180 nan 0.000 0.487 36 M N 6.226 125.617 119.600 -0.348 0.000 2.464 36 M HA 0.555 5.030 4.480 -0.008 0.000 0.308 36 M C -1.324 174.904 176.300 -0.119 0.000 1.127 36 M CA -0.758 54.360 55.300 -0.303 0.000 0.913 36 M CB 2.441 34.500 32.600 -0.900 0.000 1.689 36 M HN 0.338 nan 8.290 nan 0.000 0.445 37 I N 5.048 125.682 120.570 0.107 0.000 2.447 37 I HA 0.408 4.574 4.170 -0.008 0.000 0.287 37 I C -1.088 175.090 176.117 0.102 0.000 1.023 37 I CA -0.621 60.768 61.300 0.148 0.000 1.083 37 I CB 1.799 39.955 38.000 0.260 0.000 1.245 37 I HN 0.543 nan 8.210 nan 0.000 0.434 38 L N 5.775 127.052 121.223 0.090 0.000 2.334 38 L HA 0.617 4.952 4.340 -0.008 0.000 0.273 38 L C -0.492 176.553 176.870 0.293 0.000 1.013 38 L CA -0.590 54.322 54.840 0.120 0.000 0.816 38 L CB 2.044 44.074 42.059 -0.050 0.000 1.278 38 L HN 0.588 nan 8.230 nan 0.000 0.431 39 Q N 2.557 122.587 119.800 0.384 0.000 2.421 39 Q HA 0.562 4.897 4.340 -0.008 0.000 0.280 39 Q C -1.293 174.832 176.000 0.209 0.000 1.085 39 Q CA -0.875 55.139 55.803 0.351 0.000 0.807 39 Q CB 2.726 31.573 28.738 0.183 0.000 1.405 39 Q HN 0.547 nan 8.270 nan 0.000 0.419 40 R N 2.434 122.915 120.500 -0.033 0.000 2.810 40 R HA 0.419 4.754 4.340 -0.008 0.000 0.280 40 R C -0.045 176.157 176.300 -0.164 0.000 1.517 40 R CA 0.699 56.599 56.100 -0.333 0.000 1.063 40 R CB 0.506 30.110 30.300 -1.159 0.000 1.275 40 R HN 0.994 nan 8.270 nan 0.000 0.464 41 G N 3.723 112.478 108.800 -0.075 0.000 2.574 41 G HA2 -0.370 3.586 3.960 -0.008 0.000 0.301 41 G HA3 -0.370 3.586 3.960 -0.008 0.000 0.301 41 G C 0.211 175.110 174.900 -0.001 0.000 1.166 41 G CA 0.582 45.662 45.100 -0.033 0.000 0.971 41 G HN 0.658 nan 8.290 nan 0.000 0.542 42 D N 0.975 121.379 120.400 0.006 0.000 2.379 42 D HA 0.192 4.827 4.640 -0.008 0.000 0.208 42 D C 1.202 177.534 176.300 0.053 0.000 1.065 42 D CA 0.075 54.092 54.000 0.028 0.000 0.848 42 D CB 0.547 41.360 40.800 0.022 0.000 0.949 42 D HN 0.351 nan 8.370 nan 0.000 0.509 43 L N 1.238 122.498 121.223 0.061 0.000 2.397 43 L HA 0.334 4.669 4.340 -0.008 0.000 0.271 43 L C 0.174 177.183 176.870 0.231 0.000 1.148 43 L CA -0.138 54.787 54.840 0.142 0.000 0.825 43 L CB 0.741 42.909 42.059 0.182 0.000 1.117 43 L HN -0.084 nan 8.230 nan 0.000 0.456 44 M N 4.726 124.461 119.600 0.225 0.000 2.221 44 M HA 0.475 4.950 4.480 -0.008 0.000 0.259 44 M C -2.074 174.303 176.300 0.129 0.000 1.001 44 M CA -0.282 55.145 55.300 0.212 0.000 1.009 44 M CB 1.246 33.932 32.600 0.144 0.000 1.939 44 M HN 0.327 nan 8.290 nan 0.000 0.477 45 L N 2.831 124.108 121.223 0.090 0.000 2.352 45 L HA 0.736 5.071 4.340 -0.008 0.000 0.269 45 L C -0.176 176.641 176.870 -0.088 0.000 1.034 45 L CA -0.490 54.294 54.840 -0.094 0.000 0.806 45 L CB 1.714 43.620 42.059 -0.256 0.000 1.244 45 L HN 0.654 nan 8.230 nan 0.000 0.447 46 E N 0.804 120.830 120.200 -0.290 0.000 2.272 46 E HA 0.567 4.913 4.350 -0.008 0.000 0.269 46 E C -1.608 174.579 176.600 -0.688 0.000 0.877 46 E CA -0.576 55.659 56.400 -0.274 0.000 0.755 46 E CB 2.430 32.112 29.700 -0.029 0.000 1.192 46 E HN 0.182 nan 8.360 nan 0.000 0.422 47 F N 1.600 121.065 119.950 -0.808 0.000 2.598 47 F HA 0.615 5.137 4.527 -0.009 0.000 0.327 47 F C -0.306 175.019 175.800 -0.791 0.000 1.057 47 F CA -0.992 56.558 58.000 -0.750 0.000 0.957 47 F CB 1.179 39.797 39.000 -0.637 0.000 1.278 47 F HN 0.392 nan 8.300 nan 0.000 0.484 48 F N -0.207 119.614 119.950 -0.216 0.000 2.613 48 F HA 0.871 5.394 4.527 -0.008 0.000 0.310 48 F C -0.874 175.057 175.800 0.219 0.000 1.085 48 F CA -2.043 55.959 58.000 0.002 0.000 0.945 48 F CB 0.675 39.626 39.000 -0.082 0.000 1.298 48 F HN 0.617 nan 8.300 nan 0.000 0.455 49 A N 1.781 124.859 122.820 0.429 0.000 2.451 49 A HA 0.415 4.730 4.320 -0.008 0.000 0.266 49 A C -0.870 176.883 177.584 0.282 0.000 1.119 49 A CA 0.108 52.225 52.037 0.135 0.000 0.786 49 A CB -0.513 18.482 19.000 -0.008 0.000 1.061 49 A HN 0.919 nan 8.150 nan 0.000 0.503 50 H N 4.776 123.853 119.070 0.011 0.000 2.514 50 H HA 0.292 4.843 4.556 -0.008 0.000 0.226 50 H C -2.209 173.117 175.328 -0.003 0.000 1.421 50 H CA -1.914 54.172 56.048 0.063 0.000 1.394 50 H CB 0.856 30.634 29.762 0.027 0.000 1.701 50 H HN 0.427 nan 8.280 nan 0.000 0.515 51 P HA -0.049 nan 4.420 nan 0.000 0.216 51 P C 1.261 178.552 177.300 -0.014 0.000 1.150 51 P CA 1.257 64.367 63.100 0.016 0.000 0.837 51 P CB 0.066 31.778 31.700 0.021 0.000 0.786 52 G N 0.231 109.064 108.800 0.056 0.000 3.374 52 G HA2 0.275 4.230 3.960 -0.008 0.000 0.252 52 G HA3 0.275 4.230 3.960 -0.008 0.000 0.252 52 G C 0.138 174.959 174.900 -0.132 0.000 1.326 52 G CA -0.236 44.873 45.100 0.015 0.000 1.133 52 G HN 0.267 nan 8.290 nan 0.000 0.528 53 L N -0.780 120.221 121.223 -0.370 0.000 2.334 53 L HA 0.602 4.938 4.340 -0.008 0.000 0.277 53 L C -1.019 175.736 176.870 -0.193 0.000 1.075 53 L CA -0.862 53.688 54.840 -0.483 0.000 0.804 53 L CB 1.863 43.457 42.059 -0.775 0.000 1.174 53 L HN -0.115 nan 8.230 nan 0.000 0.438 54 D N 5.362 125.701 120.400 -0.101 0.000 2.443 54 D HA 0.356 4.992 4.640 -0.008 0.000 0.221 54 D C -1.944 174.314 176.300 -0.070 0.000 1.097 54 D CA -2.155 51.817 54.000 -0.046 0.000 0.865 54 D CB 1.787 42.591 40.800 0.008 0.000 1.034 54 D HN 0.385 nan 8.370 nan 0.000 0.511 55 P HA -0.074 nan 4.420 nan 0.000 0.222 55 P C 1.304 178.463 177.300 -0.235 0.000 1.142 55 P CA 0.805 63.716 63.100 -0.316 0.000 0.788 55 P CB 0.351 31.653 31.700 -0.664 0.000 0.767 56 L N -2.171 119.007 121.223 -0.075 0.000 2.416 56 L HA 0.159 4.494 4.340 -0.008 0.000 0.216 56 L C 1.985 178.844 176.870 -0.017 0.000 1.098 56 L CA 0.737 55.568 54.840 -0.015 0.000 0.840 56 L CB -0.367 41.720 42.059 0.048 0.000 0.981 56 L HN -0.100 nan 8.230 nan 0.000 0.462 57 A N -0.875 121.952 122.820 0.012 0.000 2.430 57 A HA 0.147 4.462 4.320 -0.008 0.000 0.243 57 A C 1.021 178.683 177.584 0.130 0.000 1.254 57 A CA -0.031 52.044 52.037 0.064 0.000 0.914 57 A CB -0.017 19.044 19.000 0.100 0.000 0.998 57 A HN 0.251 nan 8.150 nan 0.000 0.515 58 S N -1.548 114.201 115.700 0.081 0.000 2.576 58 S HA 0.218 4.683 4.470 -0.008 0.000 0.276 58 S C 0.024 174.702 174.600 0.130 0.000 1.339 58 S CA -0.019 58.294 58.200 0.189 0.000 1.039 58 S CB 0.263 63.562 63.200 0.164 0.000 0.902 58 S HN 0.444 nan 8.310 nan 0.000 0.516 59 W N 2.315 123.606 121.300 -0.016 0.000 2.870 59 W HA 0.427 5.084 4.660 -0.006 0.000 0.358 59 W C -0.466 175.986 176.519 -0.113 0.000 1.043 59 W CA -0.914 56.375 57.345 -0.093 0.000 1.692 59 W CB 0.009 29.367 29.460 -0.170 0.000 1.100 59 W HN 0.553 nan 8.180 nan 0.000 0.557 60 F N 1.967 122.028 119.950 0.184 0.000 2.471 60 F HA 0.316 4.838 4.527 -0.009 0.000 0.353 60 F C 1.268 177.102 175.800 0.057 0.000 1.113 60 F CA 0.707 58.776 58.000 0.115 0.000 1.262 60 F CB 0.669 39.715 39.000 0.076 0.000 1.146 60 F HN -0.199 nan 8.300 nan 0.000 0.578 61 S N 1.536 117.385 115.700 0.248 0.000 2.655 61 S HA 0.777 5.242 4.470 -0.008 0.000 0.266 61 S C -0.980 173.684 174.600 0.107 0.000 1.149 61 S CA -0.658 57.627 58.200 0.141 0.000 0.818 61 S CB 1.353 64.611 63.200 0.096 0.000 1.130 61 S HN 1.390 nan 8.310 nan 0.000 0.476 62 C N -0.527 118.819 119.300 0.076 0.000 3.275 62 C HA 0.837 5.292 4.460 -0.008 0.000 0.340 62 C C -0.933 174.086 174.990 0.047 0.000 1.366 62 C CA -0.691 58.358 59.018 0.052 0.000 1.227 62 C CB 0.421 28.180 27.740 0.031 0.000 1.512 62 C HN 1.208 nan 8.230 nan 0.000 0.461 63 C N 1.526 120.844 119.300 0.030 0.000 2.351 63 C HA 0.724 5.179 4.460 -0.008 0.000 0.326 63 C C -0.064 174.937 174.990 0.018 0.000 1.272 63 C CA -0.367 58.666 59.018 0.024 0.000 1.650 63 C CB 0.411 28.151 27.740 0.000 0.000 2.257 63 C HN 0.811 nan 8.230 nan 0.000 0.505 64 L N 4.322 125.547 121.223 0.003 0.000 2.371 64 L HA 0.372 4.707 4.340 -0.008 0.000 0.262 64 L C 0.200 177.039 176.870 -0.052 0.000 1.054 64 L CA -0.073 54.740 54.840 -0.044 0.000 0.924 64 L CB 0.012 41.984 42.059 -0.143 0.000 1.295 64 L HN 0.674 nan 8.230 nan 0.000 0.441 65 R N 3.846 124.337 120.500 -0.016 0.000 2.351 65 R HA 0.381 4.716 4.340 -0.008 0.000 0.321 65 R C -0.811 175.482 176.300 -0.011 0.000 1.182 65 R CA -0.260 55.841 56.100 0.003 0.000 1.011 65 R CB 0.022 30.330 30.300 0.013 0.000 1.048 65 R HN 0.401 nan 8.270 nan 0.000 0.490 66 L N 1.170 122.381 121.223 -0.020 0.000 2.352 66 L HA 0.305 4.640 4.340 -0.008 0.000 0.269 66 L C 0.858 177.739 176.870 0.018 0.000 1.034 66 L CA -0.711 54.119 54.840 -0.017 0.000 0.806 66 L CB 1.133 43.160 42.059 -0.053 0.000 1.244 66 L HN 0.285 nan 8.230 nan 0.000 0.447 67 D N -0.357 120.058 120.400 0.024 0.000 2.234 67 D HA -0.065 4.570 4.640 -0.008 0.000 0.205 67 D C 0.145 176.470 176.300 0.042 0.000 0.962 67 D CA 1.270 55.289 54.000 0.031 0.000 0.855 67 D CB 0.209 41.025 40.800 0.027 0.000 0.951 67 D HN 0.478 nan 8.370 nan 0.000 0.500 68 D N 0.132 120.567 120.400 0.058 0.000 2.552 68 D HA 0.007 4.642 4.640 -0.008 0.000 0.285 68 D C 1.125 177.498 176.300 0.122 0.000 1.206 68 D CA -0.395 53.652 54.000 0.078 0.000 0.826 68 D CB 0.236 41.082 40.800 0.077 0.000 1.179 68 D HN -0.136 nan 8.370 nan 0.000 0.508 69 L N 2.651 123.938 121.223 0.107 0.000 2.043 69 L HA -0.066 4.269 4.340 -0.008 0.000 0.212 69 L C 1.961 178.962 176.870 0.219 0.000 1.075 69 L CA 2.686 57.616 54.840 0.150 0.000 0.752 69 L CB -0.848 41.266 42.059 0.093 0.000 0.891 69 L HN 0.246 nan 8.230 nan 0.000 0.432 70 A N 0.004 122.915 122.820 0.151 0.000 1.859 70 A HA -0.346 3.969 4.320 -0.008 0.000 0.218 70 A C 2.309 180.018 177.584 0.208 0.000 1.209 70 A CA 2.436 54.571 52.037 0.163 0.000 0.639 70 A CB -1.229 17.831 19.000 0.100 0.000 0.835 70 A HN 0.719 nan 8.150 nan 0.000 0.450 71 E N -1.073 119.221 120.200 0.156 0.000 2.049 71 E HA -0.277 4.069 4.350 -0.008 0.000 0.198 71 E C 1.957 178.639 176.600 0.136 0.000 1.007 71 E CA 1.880 58.352 56.400 0.120 0.000 0.809 71 E CB -0.493 29.261 29.700 0.090 0.000 0.749 71 E HN 0.571 nan 8.360 nan 0.000 0.450 72 F N 0.553 120.550 119.950 0.079 0.000 2.154 72 F HA -0.255 4.266 4.527 -0.010 0.000 0.301 72 F C 2.281 178.149 175.800 0.112 0.000 1.087 72 F CA 1.939 59.988 58.000 0.081 0.000 1.274 72 F CB -0.429 38.632 39.000 0.101 0.000 1.009 72 F HN 0.170 nan 8.300 nan 0.000 0.485 73 Y N 0.428 120.827 120.300 0.165 0.000 2.457 73 Y HA -0.000 4.548 4.550 -0.003 0.000 0.292 73 Y C 2.410 178.298 175.900 -0.020 0.000 1.125 73 Y CA 1.097 59.251 58.100 0.090 0.000 1.254 73 Y CB -0.412 38.130 38.460 0.137 0.000 1.012 73 Y HN -0.078 nan 8.280 nan 0.000 0.555 74 R N -0.024 120.468 120.500 -0.012 0.000 2.115 74 R HA -0.124 4.211 4.340 -0.008 0.000 0.230 74 R C 2.302 178.479 176.300 -0.204 0.000 1.111 74 R CA 1.617 57.657 56.100 -0.099 0.000 0.976 74 R CB 0.001 30.294 30.300 -0.011 0.000 0.870 74 R HN 0.482 nan 8.270 nan 0.000 0.445 75 Q N -0.543 119.108 119.800 -0.249 0.000 2.020 75 Q HA -0.163 4.173 4.340 -0.008 0.000 0.198 75 Q C 2.380 178.169 176.000 -0.353 0.000 0.974 75 Q CA 1.560 57.181 55.803 -0.302 0.000 0.829 75 Q CB -0.378 28.126 28.738 -0.391 0.000 0.894 75 Q HN 0.407 nan 8.270 nan 0.000 0.433 76 C N 1.464 120.496 119.300 -0.446 0.000 2.403 76 C HA -0.112 4.344 4.460 -0.008 0.000 0.277 76 C C 2.586 177.380 174.990 -0.326 0.000 1.248 76 C CA 0.502 59.296 59.018 -0.372 0.000 1.762 76 C CB -0.725 26.836 27.740 -0.297 0.000 2.014 76 C HN 0.378 nan 8.230 nan 0.000 0.486 77 K N 1.375 121.523 120.400 -0.420 0.000 1.991 77 K HA -0.085 4.231 4.320 -0.008 0.000 0.207 77 K C 2.439 178.914 176.600 -0.210 0.000 1.045 77 K CA 1.883 57.966 56.287 -0.341 0.000 0.937 77 K CB -1.005 31.252 32.500 -0.406 0.000 0.720 77 K HN 0.601 nan 8.250 nan 0.000 0.438 78 S N 1.156 116.739 115.700 -0.195 0.000 2.440 78 S HA -0.104 4.361 4.470 -0.008 0.000 0.238 78 S C 1.820 176.342 174.600 -0.129 0.000 1.010 78 S CA 1.421 59.538 58.200 -0.139 0.000 0.972 78 S CB -0.643 62.482 63.200 -0.125 0.000 0.774 78 S HN 0.119 nan 8.310 nan 0.000 0.501 79 V N -2.350 117.470 119.914 -0.158 0.000 3.633 79 V HA 0.641 4.756 4.120 -0.008 0.000 0.283 79 V C 1.529 177.559 176.094 -0.106 0.000 1.305 79 V CA 0.139 62.354 62.300 -0.140 0.000 1.153 79 V CB -1.111 30.597 31.823 -0.191 0.000 0.950 79 V HN 0.819 nan 8.190 nan 0.000 0.432 80 G N 0.753 109.494 108.800 -0.098 0.000 2.141 80 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.231 80 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.231 80 G C -0.029 174.846 174.900 -0.041 0.000 0.984 80 G CA 0.103 45.164 45.100 -0.064 0.000 0.660 80 G HN 0.610 nan 8.290 nan 0.000 0.525 81 I N 1.007 121.547 120.570 -0.050 0.000 2.598 81 I HA 0.159 4.324 4.170 -0.008 0.000 0.284 81 I C 1.035 177.147 176.117 -0.010 0.000 1.140 81 I CA -0.381 60.922 61.300 0.005 0.000 1.420 81 I CB 0.725 38.741 38.000 0.026 0.000 1.387 81 I HN 0.030 nan 8.210 nan 0.000 0.553 82 Q N 5.044 124.850 119.800 0.011 0.000 2.392 82 Q HA 0.034 4.370 4.340 -0.008 0.000 0.262 82 Q C 0.375 176.386 176.000 0.018 0.000 1.003 82 Q CA 0.574 56.379 55.803 0.003 0.000 0.888 82 Q CB 0.638 29.376 28.738 -0.001 0.000 1.260 82 Q HN 0.454 nan 8.270 nan 0.000 0.435 83 E N 0.944 121.149 120.200 0.008 0.000 2.437 83 E HA 0.038 4.383 4.350 -0.008 0.000 0.195 83 E C 0.005 176.601 176.600 -0.008 0.000 1.029 83 E CA -0.119 56.291 56.400 0.016 0.000 0.948 83 E CB 0.528 30.235 29.700 0.013 0.000 1.082 83 E HN 0.648 nan 8.360 nan 0.000 0.456 84 T N -1.331 113.226 114.554 0.005 0.000 2.652 84 T HA 0.031 4.376 4.350 -0.008 0.000 0.319 84 T C 0.999 175.715 174.700 0.028 0.000 1.029 84 T CA 0.279 62.381 62.100 0.004 0.000 0.990 84 T CB 1.029 69.899 68.868 0.003 0.000 1.098 84 T HN -0.051 nan 8.240 nan 0.000 0.520 85 S N 0.163 115.883 115.700 0.034 0.000 2.780 85 S HA 0.437 4.902 4.470 -0.008 0.000 0.248 85 S C -0.536 174.097 174.600 0.056 0.000 1.036 85 S CA -0.454 57.787 58.200 0.068 0.000 1.061 85 S CB 0.251 63.493 63.200 0.070 0.000 1.037 85 S HN 0.575 nan 8.310 nan 0.000 0.584 86 S N 0.426 116.148 115.700 0.037 0.000 2.540 86 S HA 0.735 5.200 4.470 -0.008 0.000 0.275 86 S C -0.171 174.436 174.600 0.013 0.000 1.123 86 S CA -0.008 58.209 58.200 0.029 0.000 0.907 86 S CB 1.650 64.857 63.200 0.012 0.000 1.081 86 S HN 0.767 nan 8.310 nan 0.000 0.476 87 G N 1.695 110.509 108.800 0.024 0.000 2.758 87 G HA2 -0.014 3.941 3.960 -0.008 0.000 0.686 87 G HA3 -0.014 3.941 3.960 -0.008 0.000 0.686 87 G C -1.275 173.629 174.900 0.007 0.000 1.389 87 G CA -0.160 44.901 45.100 -0.065 0.000 0.845 87 G HN 1.333 nan 8.290 nan 0.000 0.572 88 Y N -1.544 118.735 120.300 -0.036 0.000 2.545 88 Y HA 0.849 5.394 4.550 -0.009 0.000 0.348 88 Y C -2.147 173.700 175.900 -0.089 0.000 1.002 88 Y CA -2.600 55.464 58.100 -0.060 0.000 1.039 88 Y CB 1.162 39.578 38.460 -0.074 0.000 1.271 88 Y HN 0.618 nan 8.280 nan 0.000 0.467 89 P HA 0.493 nan 4.420 nan 0.000 0.278 89 P C -1.254 176.081 177.300 0.057 0.000 1.238 89 P CA -0.494 62.606 63.100 0.001 0.000 0.794 89 P CB 1.832 33.383 31.700 -0.247 0.000 0.955 90 R N 1.352 121.911 120.500 0.097 0.000 2.810 90 R HA 0.861 5.196 4.340 -0.008 0.000 0.266 90 R C -0.740 175.647 176.300 0.144 0.000 1.061 90 R CA -1.098 55.063 56.100 0.103 0.000 0.943 90 R CB 1.098 31.452 30.300 0.090 0.000 1.237 90 R HN 0.473 nan 8.270 nan 0.000 0.459 91 I N -3.012 117.647 120.570 0.148 0.000 2.994 91 I HA 0.570 4.736 4.170 -0.008 0.000 0.306 91 I C -1.439 174.823 176.117 0.242 0.000 1.195 91 I CA -1.139 60.293 61.300 0.219 0.000 1.001 91 I CB 2.665 40.802 38.000 0.228 0.000 1.244 91 I HN 0.797 nan 8.210 nan 0.000 0.437 92 H N 2.747 121.937 119.070 0.200 0.000 2.658 92 H HA 0.764 5.311 4.556 -0.015 0.000 0.337 92 H C -0.132 175.261 175.328 0.110 0.000 1.009 92 H CA -0.374 55.757 56.048 0.138 0.000 1.231 92 H CB 1.789 31.601 29.762 0.082 0.000 1.508 92 H HN 1.062 nan 8.280 nan 0.000 0.517 93 A N 5.446 128.332 122.820 0.110 0.000 2.583 93 A HA 0.132 4.447 4.320 -0.008 0.000 0.231 93 A C -2.212 175.321 177.584 -0.084 0.000 1.065 93 A CA -0.845 51.108 52.037 -0.141 0.000 0.760 93 A CB -0.389 18.547 19.000 -0.107 0.000 1.001 93 A HN 0.631 nan 8.150 nan 0.000 0.509 94 P HA 0.161 nan 4.420 nan 0.000 0.262 94 P C -0.508 176.738 177.300 -0.090 0.000 1.199 94 P CA 0.622 63.621 63.100 -0.170 0.000 0.763 94 P CB 0.369 31.939 31.700 -0.216 0.000 0.790 95 E N 1.976 122.130 120.200 -0.076 0.000 2.234 95 E HA 0.315 4.660 4.350 -0.008 0.000 0.266 95 E C -0.856 175.649 176.600 -0.159 0.000 0.877 95 E CA -1.200 55.149 56.400 -0.085 0.000 0.758 95 E CB 1.375 31.040 29.700 -0.059 0.000 1.170 95 E HN 0.240 nan 8.360 nan 0.000 0.415 96 L N 4.172 125.297 121.223 -0.163 0.000 2.562 96 L HA -0.006 4.329 4.340 -0.008 0.000 0.271 96 L C -0.254 176.427 176.870 -0.314 0.000 1.167 96 L CA 0.613 55.312 54.840 -0.235 0.000 0.917 96 L CB 0.193 42.149 42.059 -0.172 0.000 1.187 96 L HN 0.456 nan 8.230 nan 0.000 0.482 97 Q N 3.107 122.578 119.800 -0.549 0.000 2.368 97 Q HA 0.008 4.343 4.340 -0.008 0.000 0.237 97 Q C 0.820 176.471 176.000 -0.582 0.000 0.987 97 Q CA -0.087 55.308 55.803 -0.681 0.000 0.896 97 Q CB 1.017 28.971 28.738 -1.307 0.000 1.241 97 Q HN 0.689 nan 8.270 nan 0.000 0.485 98 E N 1.500 121.504 120.200 -0.327 0.000 2.273 98 E HA -0.160 4.185 4.350 -0.008 0.000 0.198 98 E C 0.745 177.324 176.600 -0.035 0.000 1.002 98 E CA 1.371 57.705 56.400 -0.111 0.000 0.828 98 E CB 0.139 29.855 29.700 0.027 0.000 0.747 98 E HN 0.648 nan 8.360 nan 0.000 0.491 99 W N -1.392 119.903 121.300 -0.008 0.000 3.325 99 W HA 0.472 5.136 4.660 0.006 0.000 0.370 99 W C 0.679 177.195 176.519 -0.005 0.000 1.169 99 W CA 0.197 57.539 57.345 -0.005 0.000 1.874 99 W CB -0.511 28.947 29.460 -0.004 0.000 1.076 99 W HN 0.175 nan 8.180 nan 0.000 0.684 100 G N 1.026 109.716 108.800 -0.184 0.000 2.159 100 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.256 100 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.256 100 G C 0.312 175.065 174.900 -0.245 0.000 0.977 100 G CA -0.063 44.949 45.100 -0.146 0.000 0.652 100 G HN 0.713 nan 8.290 nan 0.000 0.531 101 G N -0.877 107.492 108.800 -0.718 0.000 2.420 101 G HA2 0.625 4.580 3.960 -0.008 0.000 0.331 101 G HA3 0.625 4.580 3.960 -0.008 0.000 0.331 101 G C -0.317 174.166 174.900 -0.695 0.000 1.168 101 G CA 0.206 44.901 45.100 -0.675 0.000 0.936 101 G HN 0.473 nan 8.290 nan 0.000 0.479 102 T N 2.780 117.157 114.554 -0.295 0.000 2.729 102 T HA 0.474 4.819 4.350 -0.008 0.000 0.296 102 T C 0.078 174.709 174.700 -0.115 0.000 0.928 102 T CA 0.035 62.012 62.100 -0.206 0.000 1.045 102 T CB 0.518 69.319 68.868 -0.111 0.000 0.902 102 T HN 0.520 nan 8.240 nan 0.000 0.500 103 M N 3.264 122.794 119.600 -0.117 0.000 2.386 103 M HA 0.739 5.214 4.480 -0.008 0.000 0.293 103 M C -1.722 174.577 176.300 -0.002 0.000 1.120 103 M CA -0.862 54.443 55.300 0.008 0.000 0.909 103 M CB 1.792 34.474 32.600 0.136 0.000 1.661 103 M HN 0.608 nan 8.290 nan 0.000 0.452 104 A N 3.145 125.991 122.820 0.042 0.000 2.320 104 A HA 0.959 5.274 4.320 -0.008 0.000 0.334 104 A C -0.942 176.728 177.584 0.144 0.000 1.147 104 A CA -0.559 51.518 52.037 0.067 0.000 0.820 104 A CB 1.346 20.364 19.000 0.030 0.000 1.218 104 A HN 1.054 nan 8.150 nan 0.000 0.482 105 A N 0.781 123.712 122.820 0.184 0.000 2.330 105 A HA 0.688 5.003 4.320 -0.008 0.000 0.327 105 A C -0.992 176.736 177.584 0.241 0.000 1.155 105 A CA -0.412 51.735 52.037 0.183 0.000 0.803 105 A CB 0.847 19.918 19.000 0.119 0.000 1.208 105 A HN 1.666 nan 8.150 nan 0.000 0.477 106 L N 3.053 124.414 121.223 0.229 0.000 2.385 106 L HA 0.754 5.089 4.340 -0.008 0.000 0.273 106 L C -1.380 175.606 176.870 0.194 0.000 0.990 106 L CA -0.316 54.674 54.840 0.249 0.000 0.821 106 L CB 2.166 44.421 42.059 0.327 0.000 1.279 106 L HN 0.398 nan 8.230 nan 0.000 0.412 107 V N 4.666 124.676 119.914 0.161 0.000 2.407 107 V HA 0.408 4.523 4.120 -0.008 0.000 0.291 107 V C -0.401 175.702 176.094 0.014 0.000 1.018 107 V CA -0.699 61.658 62.300 0.094 0.000 0.842 107 V CB 1.303 33.178 31.823 0.087 0.000 0.996 107 V HN 0.913 nan 8.190 nan 0.000 0.426 108 D N 6.979 127.339 120.400 -0.066 0.000 2.398 108 D HA 0.212 4.848 4.640 -0.008 0.000 0.264 108 D C -1.592 174.462 176.300 -0.409 0.000 1.263 108 D CA -1.690 52.044 54.000 -0.443 0.000 1.037 108 D CB 0.129 40.840 40.800 -0.148 0.000 1.101 108 D HN 0.310 nan 8.370 nan 0.000 0.551 109 P HA -0.060 nan 4.420 nan 0.000 0.225 109 P C 0.022 177.277 177.300 -0.074 0.000 1.148 109 P CA 0.981 63.983 63.100 -0.163 0.000 0.779 109 P CB 0.182 31.764 31.700 -0.197 0.000 0.780 110 D N -0.925 119.357 120.400 -0.196 0.000 2.368 110 D HA 0.170 4.805 4.640 -0.008 0.000 0.218 110 D C 1.288 177.336 176.300 -0.421 0.000 1.112 110 D CA 0.275 54.108 54.000 -0.280 0.000 0.834 110 D CB 0.075 40.779 40.800 -0.161 0.000 0.953 110 D HN 0.127 nan 8.370 nan 0.000 0.505 111 G N 1.501 110.003 108.800 -0.495 0.000 2.143 111 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.248 111 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.248 111 G C 0.518 175.336 174.900 -0.137 0.000 0.991 111 G CA 0.273 45.135 45.100 -0.396 0.000 0.689 111 G HN 0.260 nan 8.290 nan 0.000 0.522 112 T N 0.701 115.216 114.554 -0.065 0.000 2.832 112 T HA 0.460 4.806 4.350 -0.008 0.000 0.296 112 T C 0.387 175.125 174.700 0.063 0.000 0.968 112 T CA -0.120 62.001 62.100 0.035 0.000 1.107 112 T CB 1.633 70.527 68.868 0.043 0.000 0.916 112 T HN 0.538 nan 8.240 nan 0.000 0.517 113 L N 5.217 126.485 121.223 0.075 0.000 2.290 113 L HA 0.476 4.811 4.340 -0.008 0.000 0.284 113 L C -1.145 175.789 176.870 0.106 0.000 1.078 113 L CA -0.165 54.723 54.840 0.081 0.000 0.815 113 L CB 0.255 42.345 42.059 0.051 0.000 1.162 113 L HN 0.507 nan 8.230 nan 0.000 0.435 114 L N 6.121 127.425 121.223 0.134 0.000 2.318 114 L HA 0.496 4.831 4.340 -0.008 0.000 0.277 114 L C -0.033 176.918 176.870 0.135 0.000 1.008 114 L CA -0.228 54.699 54.840 0.144 0.000 0.846 114 L CB 1.196 43.379 42.059 0.207 0.000 1.220 114 L HN 0.496 nan 8.230 nan 0.000 0.423 115 R N 4.485 125.047 120.500 0.104 0.000 2.242 115 R HA 0.372 4.707 4.340 -0.008 0.000 0.334 115 R C -0.880 175.478 176.300 0.098 0.000 1.071 115 R CA -0.352 55.813 56.100 0.109 0.000 0.922 115 R CB 0.337 30.699 30.300 0.103 0.000 1.023 115 R HN 0.506 nan 8.270 nan 0.000 0.458 116 L N 6.103 127.393 121.223 0.113 0.000 2.282 116 L HA 0.369 4.704 4.340 -0.008 0.000 0.287 116 L C -0.084 176.843 176.870 0.096 0.000 1.075 116 L CA -0.139 54.745 54.840 0.075 0.000 0.839 116 L CB 0.176 42.319 42.059 0.140 0.000 1.219 116 L HN 0.446 nan 8.230 nan 0.000 0.434 117 I N 2.242 122.868 120.570 0.093 0.000 2.603 117 I HA 0.279 4.445 4.170 -0.008 0.000 0.300 117 I C 0.055 176.233 176.117 0.101 0.000 1.017 117 I CA -0.782 60.608 61.300 0.150 0.000 1.098 117 I CB 2.016 40.164 38.000 0.247 0.000 1.279 117 I HN 0.452 nan 8.210 nan 0.000 0.437 118 Q N 4.612 124.473 119.800 0.102 0.000 2.286 118 Q HA 0.224 4.560 4.340 -0.008 0.000 0.257 118 Q C -0.698 175.352 176.000 0.083 0.000 0.941 118 Q CA -0.034 55.811 55.803 0.071 0.000 0.912 118 Q CB 0.573 29.339 28.738 0.047 0.000 1.192 118 Q HN 0.389 nan 8.270 nan 0.000 0.410 119 N N 2.970 121.706 118.700 0.059 0.000 2.513 119 N HA 0.037 4.772 4.740 -0.008 0.000 0.268 119 N C -0.408 175.134 175.510 0.054 0.000 1.180 119 N CA 0.026 53.108 53.050 0.053 0.000 0.948 119 N CB 0.707 39.216 38.487 0.036 0.000 1.083 119 N HN 0.678 nan 8.380 nan 0.000 0.455 120 E N 0.000 120.235 120.200 0.058 0.000 2.725 120 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 120 E CA 0.000 56.431 56.400 0.052 0.000 0.976 120 E CB 0.000 29.737 29.700 0.062 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440