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 2g4n_1_D DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.058 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.723 29.700 0.039 0.000 0.812 2 Q N 4.525 124.361 119.800 0.061 0.000 2.369 2 Q HA 0.328 4.668 4.340 -0.000 0.000 0.247 2 Q C -0.999 175.043 176.000 0.070 0.000 1.083 2 Q CA 0.064 55.917 55.803 0.083 0.000 0.905 2 Q CB 0.313 29.099 28.738 0.081 0.000 1.305 2 Q HN 0.460 nan 8.270 nan 0.000 0.465 3 L N 2.521 123.785 121.223 0.069 0.000 2.418 3 L HA 0.456 4.796 4.340 -0.000 0.000 0.265 3 L C 0.840 177.653 176.870 -0.095 0.000 1.143 3 L CA -0.644 54.181 54.840 -0.026 0.000 0.809 3 L CB 0.928 42.934 42.059 -0.088 0.000 1.124 3 L HN 0.643 nan 8.230 nan 0.000 0.456 4 T N -2.344 112.116 114.554 -0.157 0.000 2.912 4 T HA 0.210 4.560 4.350 -0.000 0.000 0.280 4 T C 0.828 175.286 174.700 -0.404 0.000 0.989 4 T CA -0.817 61.177 62.100 -0.178 0.000 0.995 4 T CB 1.913 70.737 68.868 -0.074 0.000 1.077 4 T HN 0.618 nan 8.240 nan 0.000 0.531 5 K N -0.379 119.848 120.400 -0.288 0.000 1.987 5 K HA -0.132 4.187 4.320 -0.000 0.000 0.216 5 K C 2.092 178.631 176.600 -0.103 0.000 1.051 5 K CA 1.920 58.075 56.287 -0.220 0.000 0.942 5 K CB -0.612 31.902 32.500 0.023 0.000 0.722 5 K HN 0.746 nan 8.250 nan 0.000 0.444 6 c N 0.891 119.455 118.600 -0.059 0.000 2.464 6 c HA 0.018 4.587 4.570 -0.000 0.000 0.278 6 c C 2.492 176.607 174.090 0.041 0.000 1.375 6 c CA 0.272 56.599 56.329 -0.004 0.000 1.761 6 c CB -0.635 41.817 42.510 -0.096 0.000 1.944 6 c HN 0.642 nan 8.230 nan 0.000 0.509 7 E N 1.086 121.262 120.200 -0.039 0.000 2.077 7 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 7 E C 2.013 178.586 176.600 -0.045 0.000 0.989 7 E CA 1.440 57.818 56.400 -0.037 0.000 0.800 7 E CB 0.073 29.731 29.700 -0.069 0.000 0.746 7 E HN 0.444 nan 8.360 nan 0.000 0.452 8 V N 1.012 120.846 119.914 -0.133 0.000 2.332 8 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 8 V C 2.130 178.228 176.094 0.006 0.000 1.055 8 V CA 2.058 64.284 62.300 -0.123 0.000 1.038 8 V CB -0.753 30.915 31.823 -0.257 0.000 0.651 8 V HN 0.349 nan 8.190 nan 0.000 0.450 9 F N 1.028 120.940 119.950 -0.063 0.000 2.091 9 F HA -0.265 4.262 4.527 0.000 0.000 0.299 9 F C 2.608 178.401 175.800 -0.011 0.000 1.103 9 F CA 2.137 60.134 58.000 -0.005 0.000 1.228 9 F CB -0.171 38.834 39.000 0.009 0.000 0.984 9 F HN -0.048 nan 8.300 nan 0.000 0.477 10 R N 0.196 120.825 120.500 0.216 0.000 2.066 10 R HA -0.133 4.206 4.340 -0.000 0.000 0.232 10 R C 2.240 178.536 176.300 -0.006 0.000 1.131 10 R CA 1.880 58.047 56.100 0.111 0.000 0.955 10 R CB -0.469 29.899 30.300 0.115 0.000 0.851 10 R HN 0.374 nan 8.270 nan 0.000 0.432 11 E N 0.087 120.276 120.200 -0.020 0.000 2.208 11 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 11 E C 1.120 177.677 176.600 -0.072 0.000 0.988 11 E CA 0.672 57.048 56.400 -0.040 0.000 0.828 11 E CB 0.178 29.857 29.700 -0.036 0.000 0.763 11 E HN 0.318 nan 8.360 nan 0.000 0.478 12 L N 0.751 121.908 121.223 -0.109 0.000 2.629 12 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 12 L C 2.054 178.816 176.870 -0.181 0.000 1.151 12 L CA -0.011 54.736 54.840 -0.156 0.000 0.924 12 L CB -0.171 41.773 42.059 -0.192 0.000 1.137 12 L HN 0.045 nan 8.230 nan 0.000 0.457 13 K N 1.045 121.347 120.400 -0.163 0.000 2.097 13 K HA -0.283 4.037 4.320 -0.000 0.000 0.214 13 K C 1.412 177.941 176.600 -0.118 0.000 1.052 13 K CA 2.058 58.250 56.287 -0.160 0.000 0.932 13 K CB 0.036 32.476 32.500 -0.099 0.000 0.716 13 K HN 0.319 nan 8.250 nan 0.000 0.455 14 D N 0.530 120.864 120.400 -0.110 0.000 2.221 14 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 14 D C 1.688 177.921 176.300 -0.111 0.000 0.982 14 D CA 0.932 54.871 54.000 -0.102 0.000 0.857 14 D CB 0.029 40.754 40.800 -0.124 0.000 0.934 14 D HN 0.336 nan 8.370 nan 0.000 0.475 15 L N 0.420 121.551 121.223 -0.152 0.000 2.610 15 L HA -0.020 4.320 4.340 -0.000 0.000 0.232 15 L C 1.267 178.179 176.870 0.070 0.000 1.149 15 L CA 0.146 54.923 54.840 -0.104 0.000 0.872 15 L CB -0.099 41.759 42.059 -0.336 0.000 0.992 15 L HN -0.185 nan 8.230 nan 0.000 0.447 16 K N 0.842 121.253 120.400 0.017 0.000 2.382 16 K HA 0.156 4.476 4.320 -0.000 0.000 0.286 16 K C 1.035 177.684 176.600 0.081 0.000 1.062 16 K CA 0.817 57.126 56.287 0.036 0.000 1.000 16 K CB 0.168 32.647 32.500 -0.035 0.000 0.954 16 K HN 0.226 nan 8.250 nan 0.000 0.470 17 G N 3.554 112.416 108.800 0.103 0.000 2.195 17 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 17 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 17 G C -0.244 174.709 174.900 0.088 0.000 0.984 17 G CA 0.149 45.295 45.100 0.077 0.000 0.633 17 G HN 0.712 nan 8.290 nan 0.000 0.525 18 Y N 1.515 121.841 120.300 0.043 0.000 2.496 18 Y HA 0.364 4.913 4.550 -0.001 0.000 0.334 18 Y C 1.550 177.477 175.900 0.045 0.000 1.080 18 Y CA 1.214 59.335 58.100 0.035 0.000 1.355 18 Y CB 0.680 39.153 38.460 0.021 0.000 1.193 18 Y HN 1.252 nan 8.280 nan 0.000 0.523 19 G N 3.699 112.288 108.800 -0.352 0.000 2.203 19 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.263 19 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.263 19 G C 0.916 175.771 174.900 -0.075 0.000 1.012 19 G CA 0.534 45.534 45.100 -0.166 0.000 0.749 19 G HN 2.032 nan 8.290 nan 0.000 0.512 20 G N -2.666 106.098 108.800 -0.061 0.000 2.198 20 G HA2 0.006 3.965 3.960 -0.000 0.000 0.260 20 G HA3 0.006 3.965 3.960 -0.000 0.000 0.260 20 G C 0.259 175.146 174.900 -0.022 0.000 1.025 20 G CA 0.606 45.689 45.100 -0.029 0.000 0.769 20 G HN 1.707 nan 8.290 nan 0.000 0.507 21 V N 1.596 121.505 119.914 -0.009 0.000 2.328 21 V HA 0.603 4.722 4.120 -0.000 0.000 0.278 21 V C 1.093 177.209 176.094 0.036 0.000 1.021 21 V CA -0.293 61.959 62.300 -0.080 0.000 0.838 21 V CB 1.163 32.793 31.823 -0.322 0.000 0.999 21 V HN 0.896 nan 8.190 nan 0.000 0.447 22 S N 5.072 120.790 115.700 0.031 0.000 2.580 22 S HA 0.216 4.686 4.470 -0.000 0.000 0.266 22 S C 0.992 175.667 174.600 0.125 0.000 1.354 22 S CA -0.364 57.883 58.200 0.078 0.000 1.008 22 S CB 0.672 63.919 63.200 0.078 0.000 0.898 22 S HN 0.385 nan 8.310 nan 0.000 0.555 23 L N 1.976 123.258 121.223 0.098 0.000 2.027 23 L HA 0.142 4.482 4.340 -0.000 0.000 0.206 23 L C -0.652 176.335 176.870 0.195 0.000 1.074 23 L CA 1.316 56.192 54.840 0.060 0.000 0.745 23 L CB -2.309 39.554 42.059 -0.326 0.000 0.898 23 L HN 0.582 nan 8.230 nan 0.000 0.433 24 P HA -0.195 nan 4.420 nan 0.000 0.216 24 P C 1.414 178.819 177.300 0.176 0.000 1.150 24 P CA 1.366 64.650 63.100 0.305 0.000 0.843 24 P CB 0.063 31.933 31.700 0.283 0.000 0.787 25 E N -2.067 118.184 120.200 0.085 0.000 2.072 25 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 25 E C 1.902 178.449 176.600 -0.088 0.000 0.985 25 E CA 0.994 57.371 56.400 -0.038 0.000 0.801 25 E CB -0.474 29.199 29.700 -0.046 0.000 0.750 25 E HN 0.382 nan 8.360 nan 0.000 0.452 26 W N 0.027 121.308 121.300 -0.031 0.000 2.518 26 W HA -0.087 4.572 4.660 -0.001 0.000 0.273 26 W C 2.076 178.547 176.519 -0.080 0.000 1.247 26 W CA 0.078 57.372 57.345 -0.085 0.000 1.288 26 W CB 0.222 29.635 29.460 -0.078 0.000 1.107 26 W HN -0.087 nan 8.180 nan 0.000 0.586 27 V N -0.675 119.373 119.914 0.223 0.000 2.379 27 V HA -0.335 3.785 4.120 -0.000 0.000 0.245 27 V C 2.132 178.133 176.094 -0.156 0.000 1.044 27 V CA 1.684 64.102 62.300 0.196 0.000 1.036 27 V CB -1.016 31.023 31.823 0.360 0.000 0.664 27 V HN 0.395 nan 8.190 nan 0.000 0.453 28 c N 0.059 118.302 118.600 -0.595 0.000 2.436 28 c HA -0.200 4.370 4.570 -0.000 0.000 0.277 28 c C 3.042 176.852 174.090 -0.467 0.000 1.241 28 c CA 2.196 57.775 56.329 -1.250 0.000 1.721 28 c CB -1.123 40.673 42.510 -1.190 0.000 2.043 28 c HN 0.620 nan 8.230 nan 0.000 0.472 29 T N 0.615 115.053 114.554 -0.193 0.000 2.708 29 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 29 T C 1.833 176.550 174.700 0.029 0.000 1.037 29 T CA 2.590 64.663 62.100 -0.044 0.000 1.146 29 T CB -0.741 68.034 68.868 -0.155 0.000 0.865 29 T HN 0.881 nan 8.240 nan 0.000 0.435 30 T N 0.391 114.987 114.554 0.071 0.000 2.867 30 T HA -0.054 4.295 4.350 -0.000 0.000 0.268 30 T C 1.716 176.371 174.700 -0.074 0.000 1.057 30 T CA 0.635 62.750 62.100 0.024 0.000 1.136 30 T CB -0.677 68.171 68.868 -0.033 0.000 0.874 30 T HN 0.270 nan 8.240 nan 0.000 0.466 31 F N 2.724 122.408 119.950 -0.443 0.000 2.051 31 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 31 F C 2.133 177.604 175.800 -0.549 0.000 1.122 31 F CA 1.240 58.690 58.000 -0.916 0.000 1.201 31 F CB -0.799 37.533 39.000 -1.114 0.000 0.978 31 F HN 0.278 nan 8.300 nan 0.000 0.472 32 H N -1.482 117.356 119.070 -0.387 0.000 2.556 32 H HA 0.030 4.586 4.556 -0.000 0.000 0.268 32 H C 1.616 176.830 175.328 -0.191 0.000 0.996 32 H CA 1.013 56.853 56.048 -0.346 0.000 1.157 32 H CB 0.032 29.697 29.762 -0.161 0.000 1.355 32 H HN 0.247 nan 8.280 nan 0.000 0.597 33 T N -1.546 112.991 114.554 -0.029 0.000 3.045 33 T HA -0.046 4.304 4.350 -0.000 0.000 0.239 33 T C 1.931 176.631 174.700 0.001 0.000 1.008 33 T CA 1.026 63.164 62.100 0.064 0.000 1.143 33 T CB 0.201 69.210 68.868 0.235 0.000 0.894 33 T HN 0.387 nan 8.240 nan 0.000 0.451 34 S N -0.222 115.444 115.700 -0.056 0.000 2.632 34 S HA 0.451 4.921 4.470 -0.000 0.000 0.237 34 S C 1.654 176.192 174.600 -0.104 0.000 1.037 34 S CA 0.511 58.684 58.200 -0.046 0.000 1.009 34 S CB 0.417 63.619 63.200 0.002 0.000 0.974 34 S HN 0.673 nan 8.310 nan 0.000 0.544 35 G N 1.329 109.967 108.800 -0.270 0.000 2.179 35 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 35 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 35 G C 0.325 175.192 174.900 -0.055 0.000 1.010 35 G CA 0.203 45.108 45.100 -0.324 0.000 0.736 35 G HN 0.833 nan 8.290 nan 0.000 0.513 36 Y N -2.131 118.182 120.300 0.023 0.000 4.668 36 Y HA -0.248 4.302 4.550 -0.000 0.000 0.234 36 Y C 0.891 176.800 175.900 0.014 0.000 1.056 36 Y CA 0.484 58.603 58.100 0.031 0.000 2.025 36 Y CB -1.273 37.251 38.460 0.107 0.000 1.613 36 Y HN 0.537 nan 8.280 nan 0.000 0.653 37 D N 1.118 121.602 120.400 0.140 0.000 2.329 37 D HA 0.204 4.844 4.640 -0.000 0.000 0.232 37 D C 1.101 177.448 176.300 0.079 0.000 1.088 37 D CA 0.431 54.488 54.000 0.096 0.000 0.835 37 D CB 1.331 42.171 40.800 0.067 0.000 1.078 37 D HN 0.208 nan 8.370 nan 0.000 0.495 38 T N 0.847 115.449 114.554 0.079 0.000 3.035 38 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 38 T C 1.130 175.901 174.700 0.119 0.000 1.109 38 T CA 0.882 63.036 62.100 0.090 0.000 1.119 38 T CB -0.035 68.881 68.868 0.081 0.000 0.900 38 T HN 0.431 nan 8.240 nan 0.000 0.503 39 Q N 0.706 120.566 119.800 0.100 0.000 2.220 39 Q HA 0.534 4.874 4.340 -0.000 0.000 0.205 39 Q C 0.450 176.504 176.000 0.089 0.000 0.865 39 Q CA -0.475 55.391 55.803 0.105 0.000 0.960 39 Q CB 0.538 29.323 28.738 0.080 0.000 1.097 39 Q HN 0.652 nan 8.270 nan 0.000 0.493 40 A N 1.319 124.188 122.820 0.081 0.000 2.477 40 A HA 0.401 4.720 4.320 -0.000 0.000 0.246 40 A C -0.253 177.344 177.584 0.023 0.000 1.078 40 A CA 0.164 52.227 52.037 0.045 0.000 0.770 40 A CB 0.161 19.183 19.000 0.036 0.000 1.011 40 A HN 0.351 nan 8.150 nan 0.000 0.494 41 I N 2.751 123.304 120.570 -0.029 0.000 2.512 41 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 41 I C -0.990 175.063 176.117 -0.107 0.000 1.069 41 I CA -0.654 60.570 61.300 -0.125 0.000 1.056 41 I CB 2.177 40.100 38.000 -0.128 0.000 1.229 41 I HN 0.287 nan 8.210 nan 0.000 0.429 42 V N 6.405 126.240 119.914 -0.131 0.000 2.444 42 V HA 0.462 4.581 4.120 -0.000 0.000 0.294 42 V C -0.464 175.565 176.094 -0.107 0.000 1.022 42 V CA -0.452 61.796 62.300 -0.087 0.000 0.850 42 V CB 1.799 33.591 31.823 -0.053 0.000 0.992 42 V HN 0.841 nan 8.190 nan 0.000 0.426 43 Q N 4.240 123.995 119.800 -0.076 0.000 2.421 43 Q HA 0.670 5.009 4.340 -0.000 0.000 0.280 43 Q C -0.985 174.997 176.000 -0.030 0.000 1.085 43 Q CA -0.965 54.803 55.803 -0.058 0.000 0.807 43 Q CB 2.883 31.587 28.738 -0.057 0.000 1.405 43 Q HN 0.670 nan 8.270 nan 0.000 0.419 44 N N 0.995 119.685 118.700 -0.017 0.000 3.369 44 N HA 0.219 4.959 4.740 -0.000 0.000 0.362 44 N C -0.363 175.147 175.510 0.000 0.000 1.523 44 N CA -0.547 52.498 53.050 -0.009 0.000 0.684 44 N CB 0.189 38.671 38.487 -0.009 0.000 1.796 44 N HN 0.598 nan 8.380 nan 0.000 0.641 45 N N -0.373 118.328 118.700 0.002 0.000 2.494 45 N HA -0.044 4.695 4.740 -0.000 0.000 0.182 45 N C 0.459 175.975 175.510 0.011 0.000 1.076 45 N CA 1.159 54.213 53.050 0.006 0.000 0.908 45 N CB -0.051 38.438 38.487 0.003 0.000 0.967 45 N HN 0.669 nan 8.380 nan 0.000 0.449 46 D N -1.317 119.091 120.400 0.013 0.000 2.473 46 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 46 D C -0.227 176.093 176.300 0.033 0.000 1.097 46 D CA 0.049 54.060 54.000 0.019 0.000 0.861 46 D CB 0.231 41.037 40.800 0.011 0.000 1.114 46 D HN 0.116 nan 8.370 nan 0.000 0.500 47 S N 0.141 115.860 115.700 0.033 0.000 2.546 47 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 47 S C -0.599 174.023 174.600 0.037 0.000 1.121 47 S CA -0.510 57.721 58.200 0.052 0.000 0.887 47 S CB 2.096 65.325 63.200 0.049 0.000 1.094 47 S HN 0.186 nan 8.310 nan 0.000 0.474 48 T N -0.091 114.504 114.554 0.067 0.000 2.893 48 T HA 0.691 5.041 4.350 -0.000 0.000 0.293 48 T C -1.269 173.429 174.700 -0.004 0.000 1.027 48 T CA -0.521 61.556 62.100 -0.038 0.000 0.988 48 T CB 1.713 70.499 68.868 -0.136 0.000 1.043 48 T HN 0.745 nan 8.240 nan 0.000 0.461 49 E N 1.565 121.673 120.200 -0.153 0.000 2.238 49 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 49 E C -1.679 174.822 176.600 -0.166 0.000 0.887 49 E CA -0.807 55.600 56.400 0.012 0.000 0.769 49 E CB 2.135 31.868 29.700 0.054 0.000 1.187 49 E HN 0.657 nan 8.360 nan 0.000 0.416 50 Y N 0.687 121.098 120.300 0.184 0.000 2.373 50 Y HA 0.531 5.081 4.550 -0.000 0.000 0.336 50 Y C 0.666 176.686 175.900 0.199 0.000 0.979 50 Y CA -0.012 58.214 58.100 0.209 0.000 1.080 50 Y CB 2.224 40.878 38.460 0.323 0.000 1.190 50 Y HN 0.806 nan 8.280 nan 0.000 0.446 51 G N 1.214 110.185 108.800 0.286 0.000 2.615 51 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 51 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 51 G C 0.133 175.123 174.900 0.150 0.000 1.339 51 G CA -0.165 45.083 45.100 0.246 0.000 0.884 51 G HN 0.765 nan 8.290 nan 0.000 0.559 52 L N -0.787 120.483 121.223 0.079 0.000 2.046 52 L HA 0.260 4.600 4.340 -0.000 0.000 0.208 52 L C 2.448 179.202 176.870 -0.193 0.000 1.077 52 L CA 2.740 57.512 54.840 -0.115 0.000 0.747 52 L CB -0.540 41.328 42.059 -0.318 0.000 0.896 52 L HN 0.518 nan 8.230 nan 0.000 0.432 53 F N -0.647 119.368 119.950 0.108 0.000 2.797 53 F HA 0.159 4.686 4.527 0.000 0.000 0.302 53 F C 0.850 176.871 175.800 0.368 0.000 1.130 53 F CA -0.305 57.860 58.000 0.275 0.000 1.387 53 F CB -0.274 38.787 39.000 0.103 0.000 1.107 53 F HN 0.038 nan 8.300 nan 0.000 0.577 54 Q N 0.988 120.992 119.800 0.340 0.000 2.443 54 Q HA -0.214 4.126 4.340 -0.000 0.000 0.337 54 Q C -0.270 175.908 176.000 0.296 0.000 1.401 54 Q CA 0.604 56.568 55.803 0.268 0.000 0.943 54 Q CB -1.877 26.981 28.738 0.199 0.000 1.177 54 Q HN 0.470 nan 8.270 nan 0.000 0.394 55 I N 2.046 122.754 120.570 0.230 0.000 2.471 55 I HA -0.011 4.159 4.170 -0.000 0.000 0.286 55 I C 1.082 177.427 176.117 0.381 0.000 1.079 55 I CA -0.246 61.123 61.300 0.114 0.000 1.398 55 I CB 0.553 38.366 38.000 -0.311 0.000 1.403 55 I HN 0.279 nan 8.210 nan 0.000 0.530 56 N N 5.595 124.570 118.700 0.457 0.000 2.489 56 N HA 0.107 4.847 4.740 -0.000 0.000 0.284 56 N C 0.216 176.002 175.510 0.460 0.000 1.158 56 N CA -0.772 52.565 53.050 0.478 0.000 0.965 56 N CB 0.605 39.340 38.487 0.413 0.000 1.195 56 N HN 0.549 nan 8.380 nan 0.000 0.506 57 N N 0.656 119.581 118.700 0.376 0.000 2.336 57 N HA -0.002 4.738 4.740 -0.000 0.000 0.189 57 N C 0.212 175.819 175.510 0.162 0.000 1.113 57 N CA 0.269 53.489 53.050 0.283 0.000 0.858 57 N CB 0.074 38.761 38.487 0.332 0.000 0.970 57 N HN 0.584 nan 8.380 nan 0.000 0.471 58 K N 0.600 121.080 120.400 0.133 0.000 2.031 58 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 58 K C 1.756 178.322 176.600 -0.058 0.000 1.049 58 K CA 1.746 58.059 56.287 0.042 0.000 0.939 58 K CB 0.084 32.608 32.500 0.040 0.000 0.717 58 K HN 0.413 nan 8.250 nan 0.000 0.438 59 I N -5.625 114.841 120.570 -0.172 0.000 4.655 59 I HA 0.233 4.403 4.170 -0.000 0.000 0.333 59 I C 0.918 176.742 176.117 -0.487 0.000 1.312 59 I CA -0.412 60.633 61.300 -0.425 0.000 1.270 59 I CB 0.111 37.704 38.000 -0.679 0.000 1.318 59 I HN 0.039 nan 8.210 nan 0.000 0.456 60 W N 2.785 124.122 121.300 0.060 0.000 2.640 60 W HA 0.286 4.946 4.660 0.000 0.000 0.271 60 W C 1.144 177.722 176.519 0.099 0.000 1.218 60 W CA 0.521 57.897 57.345 0.050 0.000 1.382 60 W CB 0.321 29.779 29.460 -0.005 0.000 1.067 60 W HN 0.388 nan 8.180 nan 0.000 0.590 61 c N -1.216 117.547 118.600 0.271 0.000 3.291 61 c HA 0.706 5.276 4.570 -0.000 0.000 0.316 61 c C -0.695 173.437 174.090 0.070 0.000 1.391 61 c CA -1.683 54.749 56.329 0.171 0.000 1.394 61 c CB 1.245 43.900 42.510 0.241 0.000 1.744 61 c HN 0.094 nan 8.230 nan 0.000 0.461 62 K N 1.163 121.555 120.400 -0.013 0.000 2.159 62 K HA 0.684 5.004 4.320 -0.000 0.000 0.266 62 K C -0.928 175.638 176.600 -0.056 0.000 0.975 62 K CA 0.001 56.274 56.287 -0.024 0.000 0.865 62 K CB 0.986 33.459 32.500 -0.045 0.000 1.087 62 K HN 0.966 nan 8.250 nan 0.000 0.446 63 D N 1.469 121.870 120.400 0.002 0.000 2.664 63 D HA 0.167 4.807 4.640 -0.000 0.000 0.292 63 D C -0.025 176.305 176.300 0.050 0.000 1.214 63 D CA -0.535 53.475 54.000 0.016 0.000 0.932 63 D CB 0.465 41.317 40.800 0.086 0.000 1.420 63 D HN 0.357 nan 8.370 nan 0.000 0.471 64 D N -0.538 119.897 120.400 0.059 0.000 2.123 64 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 64 D C 1.574 177.920 176.300 0.076 0.000 0.992 64 D CA 1.302 55.338 54.000 0.060 0.000 0.833 64 D CB 0.007 40.842 40.800 0.058 0.000 0.954 64 D HN 0.551 nan 8.370 nan 0.000 0.455 65 Q N 0.007 119.864 119.800 0.095 0.000 2.124 65 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 65 Q C 0.487 176.538 176.000 0.086 0.000 0.977 65 Q CA 0.876 56.732 55.803 0.088 0.000 0.850 65 Q CB 0.180 28.980 28.738 0.104 0.000 0.901 65 Q HN 0.152 nan 8.270 nan 0.000 0.429 66 N N -0.635 118.125 118.700 0.100 0.000 2.725 66 N HA 0.152 4.892 4.740 -0.000 0.000 0.248 66 N C -2.409 173.172 175.510 0.117 0.000 1.402 66 N CA -1.286 51.826 53.050 0.104 0.000 0.766 66 N CB 1.372 39.913 38.487 0.090 0.000 1.223 66 N HN 0.035 nan 8.380 nan 0.000 0.515 67 P HA -0.032 nan 4.420 nan 0.000 0.226 67 P C 0.126 177.433 177.300 0.011 0.000 1.153 67 P CA 1.044 64.193 63.100 0.082 0.000 0.777 67 P CB 0.106 31.856 31.700 0.084 0.000 0.794 68 H N -1.168 117.900 119.070 -0.003 0.000 2.567 68 H HA 0.239 4.795 4.556 -0.000 0.000 0.294 68 H C 0.671 175.989 175.328 -0.018 0.000 1.050 68 H CA -0.504 55.537 56.048 -0.011 0.000 1.168 68 H CB -0.786 28.970 29.762 -0.011 0.000 1.422 68 H HN 0.019 nan 8.280 nan 0.000 0.562 69 S N 0.753 116.498 115.700 0.075 0.000 2.561 69 S HA -0.093 4.377 4.470 -0.000 0.000 0.294 69 S C 1.925 176.516 174.600 -0.014 0.000 1.294 69 S CA 0.319 58.532 58.200 0.020 0.000 1.055 69 S CB 0.443 63.655 63.200 0.021 0.000 0.819 69 S HN 0.686 nan 8.310 nan 0.000 0.503 70 S N 4.116 119.786 115.700 -0.050 0.000 2.407 70 S HA -0.271 4.199 4.470 -0.000 0.000 0.235 70 S C 0.952 175.507 174.600 -0.075 0.000 1.036 70 S CA 1.584 59.736 58.200 -0.079 0.000 1.013 70 S CB -0.917 62.198 63.200 -0.142 0.000 0.820 70 S HN 1.206 nan 8.310 nan 0.000 0.476 71 N N 0.411 119.070 118.700 -0.067 0.000 2.696 71 N HA -0.149 4.591 4.740 -0.000 0.000 0.256 71 N C 0.160 175.669 175.510 -0.001 0.000 1.031 71 N CA 0.804 53.845 53.050 -0.016 0.000 0.730 71 N CB -1.981 36.497 38.487 -0.016 0.000 0.894 71 N HN 0.681 nan 8.380 nan 0.000 0.544 72 I N -1.070 119.489 120.570 -0.017 0.000 2.439 72 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 72 I C 1.919 178.113 176.117 0.128 0.000 1.139 72 I CA 0.940 62.254 61.300 0.023 0.000 1.438 72 I CB -0.196 37.769 38.000 -0.058 0.000 1.085 72 I HN 0.476 nan 8.210 nan 0.000 0.427 73 c N 0.322 119.048 118.600 0.210 0.000 2.522 73 c HA 0.009 4.579 4.570 -0.000 0.000 0.271 73 c C 1.341 175.493 174.090 0.104 0.000 1.425 73 c CA 0.056 56.503 56.329 0.196 0.000 1.751 73 c CB -2.150 40.542 42.510 0.303 0.000 1.775 73 c HN 0.653 nan 8.230 nan 0.000 0.557 74 N N 0.194 118.931 118.700 0.061 0.000 2.727 74 N HA -0.208 4.531 4.740 -0.000 0.000 0.251 74 N C -0.761 174.737 175.510 -0.021 0.000 1.040 74 N CA 0.298 53.355 53.050 0.011 0.000 0.712 74 N CB -0.757 37.735 38.487 0.008 0.000 0.912 74 N HN 0.652 nan 8.380 nan 0.000 0.545 75 I N 0.232 120.776 120.570 -0.043 0.000 2.785 75 I HA 0.146 4.316 4.170 -0.000 0.000 0.293 75 I C -0.284 175.717 176.117 -0.194 0.000 1.446 75 I CA -0.520 60.697 61.300 -0.137 0.000 1.028 75 I CB 1.928 39.818 38.000 -0.184 0.000 1.349 75 I HN 0.152 nan 8.210 nan 0.000 0.438 76 S N 4.307 119.858 115.700 -0.249 0.000 2.549 76 S HA 0.105 4.574 4.470 -0.000 0.000 0.279 76 S C 1.107 175.418 174.600 -0.482 0.000 1.321 76 S CA -0.364 57.670 58.200 -0.276 0.000 1.054 76 S CB 0.871 63.946 63.200 -0.209 0.000 0.899 76 S HN 0.790 nan 8.310 nan 0.000 0.497 77 c N 3.528 121.841 118.600 -0.480 0.000 2.422 77 c HA -0.028 4.542 4.570 -0.000 0.000 0.279 77 c C 2.146 175.791 174.090 -0.741 0.000 1.305 77 c CA 0.422 56.314 56.329 -0.728 0.000 1.757 77 c CB -1.326 40.476 42.510 -1.179 0.000 1.962 77 c HN 0.871 nan 8.230 nan 0.000 0.499 78 D N 0.907 121.012 120.400 -0.491 0.000 2.265 78 D HA -0.108 4.531 4.640 -0.000 0.000 0.208 78 D C 2.041 178.217 176.300 -0.207 0.000 0.977 78 D CA 0.937 54.796 54.000 -0.235 0.000 0.871 78 D CB -0.396 40.326 40.800 -0.131 0.000 0.925 78 D HN 0.459 nan 8.370 nan 0.000 0.485 79 K N -0.075 120.097 120.400 -0.379 0.000 2.515 79 K HA -0.042 4.278 4.320 -0.000 0.000 0.196 79 K C 0.971 177.431 176.600 -0.233 0.000 1.038 79 K CA 0.245 56.326 56.287 -0.343 0.000 0.967 79 K CB -0.193 32.032 32.500 -0.459 0.000 0.780 79 K HN 0.352 nan 8.250 nan 0.000 0.483 80 F N -0.215 119.734 119.950 -0.002 0.000 2.641 80 F HA 0.150 4.677 4.527 -0.000 0.000 0.302 80 F C 1.458 177.334 175.800 0.127 0.000 1.098 80 F CA -0.217 57.829 58.000 0.077 0.000 1.318 80 F CB 0.263 39.336 39.000 0.121 0.000 1.035 80 F HN -0.143 nan 8.300 nan 0.000 0.551 81 L N -0.533 120.828 121.223 0.230 0.000 2.817 81 L HA 0.125 4.465 4.340 -0.000 0.000 0.248 81 L C 0.670 177.617 176.870 0.127 0.000 1.133 81 L CA -0.256 54.703 54.840 0.198 0.000 0.935 81 L CB -0.075 42.098 42.059 0.190 0.000 1.266 81 L HN 0.086 nan 8.230 nan 0.000 0.535 82 D N -1.565 118.895 120.400 0.101 0.000 2.469 82 D HA 0.021 4.661 4.640 -0.000 0.000 0.278 82 D C 0.297 176.645 176.300 0.080 0.000 1.231 82 D CA -0.234 53.809 54.000 0.072 0.000 1.075 82 D CB 0.518 41.343 40.800 0.042 0.000 1.121 82 D HN -0.229 nan 8.370 nan 0.000 0.571 83 D N -1.690 118.744 120.400 0.056 0.000 2.379 83 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 83 D C -0.527 175.800 176.300 0.044 0.000 1.065 83 D CA 0.132 54.160 54.000 0.047 0.000 0.848 83 D CB 0.029 40.848 40.800 0.032 0.000 0.949 83 D HN 0.328 nan 8.370 nan 0.000 0.509 84 D N 0.712 121.140 120.400 0.048 0.000 2.347 84 D HA 0.133 4.773 4.640 -0.000 0.000 0.235 84 D C 0.898 177.237 176.300 0.065 0.000 1.149 84 D CA -0.254 53.770 54.000 0.040 0.000 0.850 84 D CB 1.000 41.816 40.800 0.025 0.000 1.061 84 D HN -0.006 nan 8.370 nan 0.000 0.487 85 L N 2.902 124.158 121.223 0.056 0.000 2.592 85 L HA 0.032 4.372 4.340 -0.000 0.000 0.227 85 L C 2.062 178.959 176.870 0.044 0.000 1.127 85 L CA 0.012 54.901 54.840 0.082 0.000 0.884 85 L CB -0.126 41.981 42.059 0.080 0.000 1.065 85 L HN 0.340 nan 8.230 nan 0.000 0.457 86 T N 0.506 115.072 114.554 0.021 0.000 2.635 86 T HA -0.212 4.137 4.350 -0.000 0.000 0.267 86 T C 1.496 176.193 174.700 -0.005 0.000 1.040 86 T CA 2.145 64.239 62.100 -0.010 0.000 1.156 86 T CB -0.229 68.632 68.868 -0.012 0.000 0.863 86 T HN 0.583 nan 8.240 nan 0.000 0.430 87 D N 1.212 121.642 120.400 0.051 0.000 2.194 87 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 87 D C 1.394 177.829 176.300 0.225 0.000 0.964 87 D CA 0.819 54.882 54.000 0.103 0.000 0.846 87 D CB -0.754 40.092 40.800 0.077 0.000 0.962 87 D HN 0.279 nan 8.370 nan 0.000 0.490 88 D N 0.812 121.355 120.400 0.238 0.000 2.106 88 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 88 D C 2.088 178.181 176.300 -0.345 0.000 0.997 88 D CA 1.188 55.202 54.000 0.024 0.000 0.834 88 D CB -0.302 40.607 40.800 0.183 0.000 0.956 88 D HN 0.280 nan 8.370 nan 0.000 0.448 89 I N 0.048 120.435 120.570 -0.304 0.000 2.315 89 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 89 I C 2.333 178.207 176.117 -0.405 0.000 1.117 89 I CA 0.757 61.769 61.300 -0.481 0.000 1.404 89 I CB -0.145 37.659 38.000 -0.328 0.000 1.071 89 I HN 0.049 nan 8.210 nan 0.000 0.419 90 M N -0.628 118.829 119.600 -0.238 0.000 2.080 90 M HA -0.300 4.180 4.480 -0.000 0.000 0.260 90 M C 2.697 178.884 176.300 -0.187 0.000 1.068 90 M CA 1.688 56.875 55.300 -0.188 0.000 1.109 90 M CB -0.786 31.764 32.600 -0.084 0.000 1.342 90 M HN 0.472 nan 8.290 nan 0.000 0.405 91 c N 0.283 118.789 118.600 -0.157 0.000 2.429 91 c HA -0.097 4.473 4.570 -0.000 0.000 0.277 91 c C 2.758 176.625 174.090 -0.371 0.000 1.262 91 c CA 0.783 57.008 56.329 -0.173 0.000 1.733 91 c CB -0.789 41.650 42.510 -0.117 0.000 2.010 91 c HN 0.383 nan 8.230 nan 0.000 0.483 92 V N 1.176 120.770 119.914 -0.534 0.000 2.324 92 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 92 V C 2.562 178.469 176.094 -0.310 0.000 1.060 92 V CA 2.349 64.339 62.300 -0.516 0.000 1.042 92 V CB -0.693 30.532 31.823 -0.997 0.000 0.650 92 V HN 0.589 nan 8.190 nan 0.000 0.450 93 K N -0.136 120.037 120.400 -0.378 0.000 2.002 93 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 93 K C 2.288 178.846 176.600 -0.071 0.000 1.048 93 K CA 1.600 57.674 56.287 -0.355 0.000 0.930 93 K CB -0.261 31.857 32.500 -0.637 0.000 0.714 93 K HN 0.413 nan 8.250 nan 0.000 0.438 94 K N 0.760 121.106 120.400 -0.090 0.000 2.063 94 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 94 K C 2.138 178.714 176.600 -0.039 0.000 1.048 94 K CA 1.341 57.638 56.287 0.017 0.000 0.928 94 K CB -0.194 32.353 32.500 0.079 0.000 0.713 94 K HN 0.115 nan 8.250 nan 0.000 0.442 95 I N 1.170 121.529 120.570 -0.351 0.000 2.127 95 I HA -0.320 3.849 4.170 -0.000 0.000 0.241 95 I C 2.223 178.249 176.117 -0.151 0.000 1.075 95 I CA 1.304 62.190 61.300 -0.690 0.000 1.334 95 I CB -0.295 37.001 38.000 -1.174 0.000 1.040 95 I HN 0.145 nan 8.210 nan 0.000 0.405 96 L N 0.316 121.569 121.223 0.050 0.000 2.079 96 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 96 L C 2.076 179.041 176.870 0.158 0.000 1.081 96 L CA 1.280 56.233 54.840 0.189 0.000 0.752 96 L CB -0.745 41.496 42.059 0.304 0.000 0.896 96 L HN 0.319 nan 8.230 nan 0.000 0.433 97 D N -0.272 120.227 120.400 0.165 0.000 2.178 97 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 97 D C 2.137 178.514 176.300 0.128 0.000 0.974 97 D CA 1.151 55.236 54.000 0.141 0.000 0.841 97 D CB 0.114 41.004 40.800 0.149 0.000 0.953 97 D HN 0.311 nan 8.370 nan 0.000 0.478 98 K N -0.255 120.243 120.400 0.163 0.000 2.190 98 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 98 K C 1.795 178.509 176.600 0.189 0.000 1.045 98 K CA 0.527 56.934 56.287 0.201 0.000 0.976 98 K CB 0.910 33.606 32.500 0.326 0.000 0.849 98 K HN 0.085 nan 8.250 nan 0.000 0.468 99 V N -3.486 116.553 119.914 0.208 0.000 3.548 99 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 99 V C 0.496 176.675 176.094 0.141 0.000 1.446 99 V CA 0.309 62.720 62.300 0.185 0.000 1.023 99 V CB 0.163 32.151 31.823 0.275 0.000 0.820 99 V HN 0.374 nan 8.190 nan 0.000 0.438 100 G N 0.963 109.843 108.800 0.133 0.000 2.725 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 100 G C 0.104 175.130 174.900 0.210 0.000 1.357 100 G CA 0.106 45.288 45.100 0.137 0.000 0.866 100 G HN 0.809 nan 8.290 nan 0.000 0.548 101 I N 0.697 121.352 120.570 0.143 0.000 2.454 101 I HA -0.033 4.137 4.170 -0.000 0.000 0.254 101 I C 2.013 178.286 176.117 0.260 0.000 1.156 101 I CA 1.849 63.235 61.300 0.143 0.000 1.433 101 I CB -0.215 37.578 38.000 -0.344 0.000 1.082 101 I HN 0.469 nan 8.210 nan 0.000 0.432 102 N N -0.584 118.210 118.700 0.156 0.000 2.515 102 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 102 N C 1.468 177.023 175.510 0.075 0.000 1.182 102 N CA 0.379 53.505 53.050 0.125 0.000 0.879 102 N CB -0.424 38.111 38.487 0.080 0.000 0.984 102 N HN 0.525 nan 8.380 nan 0.000 0.453 103 Y N 0.612 120.875 120.300 -0.063 0.000 2.151 103 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 103 Y C 0.442 176.084 175.900 -0.430 0.000 1.166 103 Y CA 1.222 59.107 58.100 -0.359 0.000 1.163 103 Y CB 0.017 37.971 38.460 -0.843 0.000 0.974 103 Y HN 0.045 nan 8.280 nan 0.000 0.511 104 W N 1.886 123.239 121.300 0.089 0.000 2.422 104 W HA 0.145 4.805 4.660 -0.000 0.000 0.349 104 W C 0.188 176.701 176.519 -0.010 0.000 1.062 104 W CA -0.791 56.574 57.345 0.034 0.000 1.497 104 W CB 0.609 30.144 29.460 0.126 0.000 1.407 104 W HN 0.143 nan 8.180 nan 0.000 0.393 105 L N 3.440 124.694 121.223 0.053 0.000 2.187 105 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 105 L C 2.526 179.440 176.870 0.073 0.000 1.100 105 L CA 1.686 56.551 54.840 0.041 0.000 0.765 105 L CB -1.628 40.415 42.059 -0.026 0.000 0.904 105 L HN 0.470 nan 8.230 nan 0.000 0.437 106 A N -1.591 121.295 122.820 0.110 0.000 1.972 106 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 106 A C 2.327 179.947 177.584 0.060 0.000 1.169 106 A CA 1.521 53.597 52.037 0.065 0.000 0.635 106 A CB -0.821 18.241 19.000 0.103 0.000 0.810 106 A HN 0.565 nan 8.150 nan 0.000 0.446 107 H N 0.187 119.271 119.070 0.023 0.000 2.290 107 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 107 H C 2.159 177.459 175.328 -0.047 0.000 1.087 107 H CA 2.230 58.247 56.048 -0.052 0.000 1.291 107 H CB -0.122 29.591 29.762 -0.081 0.000 1.369 107 H HN 0.573 nan 8.280 nan 0.000 0.492 108 K N 0.180 120.619 120.400 0.064 0.000 2.057 108 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 108 K C 2.282 178.841 176.600 -0.067 0.000 1.049 108 K CA 1.190 57.479 56.287 0.003 0.000 0.931 108 K CB -0.129 32.408 32.500 0.061 0.000 0.714 108 K HN 0.262 nan 8.250 nan 0.000 0.440 109 A N 0.291 123.079 122.820 -0.054 0.000 1.970 109 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 109 A C 1.659 179.182 177.584 -0.101 0.000 1.170 109 A CA 0.799 52.796 52.037 -0.067 0.000 0.645 109 A CB 0.079 19.042 19.000 -0.061 0.000 0.816 109 A HN 0.297 nan 8.150 nan 0.000 0.447 110 L N -2.297 118.845 121.223 -0.135 0.000 2.840 110 L HA 0.201 4.541 4.340 -0.000 0.000 0.249 110 L C 0.507 177.323 176.870 -0.090 0.000 1.119 110 L CA 0.778 55.525 54.840 -0.154 0.000 0.930 110 L CB -0.029 41.817 42.059 -0.355 0.000 1.295 110 L HN 0.422 nan 8.230 nan 0.000 0.534 111 c N -1.333 117.152 118.600 -0.192 0.000 3.101 111 c HA 0.373 4.942 4.570 -0.000 0.000 0.253 111 c C 1.625 175.486 174.090 -0.381 0.000 1.754 111 c CA -0.216 55.962 56.329 -0.251 0.000 1.756 111 c CB -0.360 41.967 42.510 -0.305 0.000 3.227 111 c HN 0.279 nan 8.230 nan 0.000 0.483 112 S N 0.751 116.284 115.700 -0.278 0.000 2.666 112 S HA 0.163 4.633 4.470 -0.000 0.000 0.239 112 S C -0.256 174.294 174.600 -0.083 0.000 1.031 112 S CA -0.004 58.063 58.200 -0.221 0.000 1.015 112 S CB 0.467 63.534 63.200 -0.220 0.000 0.981 112 S HN 0.710 nan 8.310 nan 0.000 0.547 113 E N 1.683 121.855 120.200 -0.048 0.000 2.308 113 E HA 0.525 4.875 4.350 -0.000 0.000 0.275 113 E C -1.070 175.554 176.600 0.039 0.000 0.890 113 E CA -1.302 55.097 56.400 -0.002 0.000 0.754 113 E CB 0.598 30.297 29.700 -0.002 0.000 1.207 113 E HN 0.177 nan 8.360 nan 0.000 0.426 114 K N 0.911 121.341 120.400 0.050 0.000 5.934 114 K HA -0.224 4.096 4.320 -0.000 0.000 0.600 114 K C -0.459 176.229 176.600 0.147 0.000 2.478 114 K CA 0.507 56.839 56.287 0.076 0.000 1.875 114 K CB -0.239 32.294 32.500 0.055 0.000 1.808 114 K HN 0.458 nan 8.250 nan 0.000 0.288 115 L N 1.686 122.998 121.223 0.149 0.000 3.386 115 L HA 0.110 4.450 4.340 -0.000 0.000 0.307 115 L C 0.542 177.516 176.870 0.172 0.000 1.235 115 L CA 0.607 55.612 54.840 0.276 0.000 1.056 115 L CB 0.544 42.744 42.059 0.235 0.000 1.453 115 L HN 0.928 nan 8.230 nan 0.000 0.615 116 D N -0.536 119.888 120.400 0.041 0.000 2.378 116 D HA -0.218 4.422 4.640 -0.000 0.000 0.222 116 D C 1.388 177.592 176.300 -0.159 0.000 0.980 116 D CA 0.548 54.528 54.000 -0.034 0.000 0.907 116 D CB -0.071 40.708 40.800 -0.034 0.000 0.899 116 D HN 0.588 nan 8.370 nan 0.000 0.527 117 Q N -0.560 119.034 119.800 -0.344 0.000 2.360 117 Q HA -0.006 4.333 4.340 -0.000 0.000 0.202 117 Q C 0.221 175.714 176.000 -0.844 0.000 0.915 117 Q CA -0.073 55.340 55.803 -0.649 0.000 0.943 117 Q CB -0.457 27.799 28.738 -0.803 0.000 1.064 117 Q HN 0.422 nan 8.270 nan 0.000 0.511 118 W N 1.627 122.925 121.300 -0.005 0.000 2.693 118 W HA 0.444 5.104 4.660 0.000 0.000 0.415 118 W C -0.501 176.043 176.519 0.042 0.000 0.932 118 W CA -0.659 56.702 57.345 0.026 0.000 2.200 118 W CB 0.610 30.113 29.460 0.072 0.000 1.188 118 W HN -0.117 nan 8.180 nan 0.000 0.665 119 L N 0.711 121.959 121.223 0.043 0.000 2.307 119 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 119 L C 0.213 176.953 176.870 -0.218 0.000 1.051 119 L CA -0.524 54.291 54.840 -0.042 0.000 0.804 119 L CB 1.297 43.327 42.059 -0.048 0.000 1.197 119 L HN -0.072 nan 8.230 nan 0.000 0.431 120 c N 1.992 120.288 118.600 -0.506 0.000 2.641 120 c HA 0.236 4.806 4.570 -0.000 0.000 0.294 120 c C 1.329 175.114 174.090 -0.508 0.000 1.496 120 c CA -0.147 55.782 56.329 -0.667 0.000 1.672 120 c CB -0.963 40.777 42.510 -1.283 0.000 2.763 120 c HN 1.032 nan 8.230 nan 0.000 0.545 121 E N 0.166 120.200 120.200 -0.277 0.000 2.061 121 E HA -0.070 4.280 4.350 -0.000 0.000 0.208 121 E C 0.750 177.274 176.600 -0.128 0.000 1.414 121 E CA 2.429 58.735 56.400 -0.158 0.000 0.696 121 E CB -2.192 27.431 29.700 -0.128 0.000 1.080 121 E HN 1.598 nan 8.360 nan 0.000 0.332 122 K N 0.000 120.316 120.400 -0.140 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 122 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543