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_E 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 0.000 176.627 176.600 0.045 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 Q N 3.413 123.245 119.800 0.053 0.000 2.294 2 Q HA 0.458 4.798 4.340 -0.000 0.000 0.257 2 Q C -0.795 175.249 176.000 0.074 0.000 0.955 2 Q CA -0.047 55.804 55.803 0.080 0.000 0.936 2 Q CB 1.020 29.809 28.738 0.086 0.000 1.188 2 Q HN 0.464 nan 8.270 nan 0.000 0.420 3 L N 1.706 122.982 121.223 0.087 0.000 2.375 3 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 3 L C 0.785 177.643 176.870 -0.021 0.000 1.058 3 L CA -0.937 53.908 54.840 0.007 0.000 0.803 3 L CB 1.280 43.300 42.059 -0.066 0.000 1.212 3 L HN 0.688 nan 8.230 nan 0.000 0.451 4 T N -2.543 111.959 114.554 -0.087 0.000 2.788 4 T HA 0.129 4.479 4.350 -0.000 0.000 0.287 4 T C 0.970 175.423 174.700 -0.412 0.000 1.007 4 T CA -0.562 61.460 62.100 -0.129 0.000 1.005 4 T CB 1.212 70.043 68.868 -0.061 0.000 1.012 4 T HN 0.624 nan 8.240 nan 0.000 0.530 5 K N -0.396 119.789 120.400 -0.359 0.000 2.034 5 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 5 K C 2.208 178.712 176.600 -0.160 0.000 1.051 5 K CA 2.067 58.163 56.287 -0.318 0.000 0.931 5 K CB -0.592 31.884 32.500 -0.040 0.000 0.715 5 K HN 0.762 nan 8.250 nan 0.000 0.446 6 c N 0.553 119.094 118.600 -0.098 0.000 2.448 6 c HA 0.023 4.593 4.570 -0.000 0.000 0.280 6 c C 2.202 176.311 174.090 0.033 0.000 1.398 6 c CA 0.241 56.552 56.329 -0.030 0.000 1.774 6 c CB -0.672 41.805 42.510 -0.055 0.000 1.888 6 c HN 0.536 nan 8.230 nan 0.000 0.519 7 E N 0.778 120.955 120.200 -0.039 0.000 2.046 7 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 7 E C 2.183 178.764 176.600 -0.032 0.000 0.982 7 E CA 1.081 57.463 56.400 -0.030 0.000 0.800 7 E CB -0.059 29.607 29.700 -0.057 0.000 0.756 7 E HN 0.441 nan 8.360 nan 0.000 0.449 8 V N 1.334 121.187 119.914 -0.101 0.000 2.219 8 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 8 V C 2.011 178.113 176.094 0.013 0.000 1.053 8 V CA 2.071 64.317 62.300 -0.091 0.000 1.009 8 V CB -0.672 31.044 31.823 -0.179 0.000 0.636 8 V HN 0.240 nan 8.190 nan 0.000 0.445 9 F N 1.059 120.964 119.950 -0.076 0.000 2.032 9 F HA -0.344 4.183 4.527 -0.000 0.000 0.297 9 F C 2.658 178.445 175.800 -0.022 0.000 1.125 9 F CA 2.516 60.503 58.000 -0.022 0.000 1.202 9 F CB -0.348 38.647 39.000 -0.008 0.000 0.958 9 F HN -0.016 nan 8.300 nan 0.000 0.491 10 R N 0.143 120.755 120.500 0.188 0.000 2.096 10 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 10 R C 2.143 178.429 176.300 -0.023 0.000 1.139 10 R CA 2.107 58.249 56.100 0.071 0.000 0.952 10 R CB -0.670 29.673 30.300 0.071 0.000 0.854 10 R HN 0.445 nan 8.270 nan 0.000 0.436 11 E N 0.197 120.381 120.200 -0.027 0.000 2.274 11 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 11 E C 1.253 177.806 176.600 -0.078 0.000 0.996 11 E CA 0.595 56.967 56.400 -0.046 0.000 0.840 11 E CB 0.141 29.818 29.700 -0.038 0.000 0.772 11 E HN 0.337 nan 8.360 nan 0.000 0.491 12 L N 0.935 122.091 121.223 -0.112 0.000 2.629 12 L HA 0.083 4.423 4.340 -0.000 0.000 0.230 12 L C 2.106 178.854 176.870 -0.202 0.000 1.151 12 L CA 0.078 54.821 54.840 -0.162 0.000 0.924 12 L CB -0.178 41.786 42.059 -0.159 0.000 1.137 12 L HN 0.052 nan 8.230 nan 0.000 0.457 13 K N 0.814 121.104 120.400 -0.182 0.000 2.089 13 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 13 K C 1.263 177.786 176.600 -0.127 0.000 1.048 13 K CA 1.904 58.088 56.287 -0.171 0.000 0.926 13 K CB 0.133 32.562 32.500 -0.119 0.000 0.714 13 K HN 0.200 nan 8.250 nan 0.000 0.448 14 D N 0.239 120.564 120.400 -0.126 0.000 2.363 14 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 14 D C 1.523 177.744 176.300 -0.132 0.000 0.994 14 D CA 0.489 54.423 54.000 -0.110 0.000 0.890 14 D CB 0.207 40.931 40.800 -0.126 0.000 0.906 14 D HN 0.301 nan 8.370 nan 0.000 0.530 15 L N 0.219 121.334 121.223 -0.181 0.000 2.418 15 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 15 L C 1.332 178.228 176.870 0.043 0.000 1.125 15 L CA 0.143 54.892 54.840 -0.152 0.000 0.835 15 L CB -0.098 41.709 42.059 -0.420 0.000 0.953 15 L HN -0.184 nan 8.230 nan 0.000 0.454 16 K N 1.245 121.644 120.400 -0.003 0.000 2.437 16 K HA -0.019 4.301 4.320 -0.000 0.000 0.277 16 K C 1.107 177.753 176.600 0.077 0.000 1.073 16 K CA 0.880 57.181 56.287 0.024 0.000 1.105 16 K CB 0.075 32.548 32.500 -0.045 0.000 0.881 16 K HN 0.281 nan 8.250 nan 0.000 0.475 17 G N 3.520 112.378 108.800 0.097 0.000 2.189 17 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 17 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 17 G C -0.141 174.805 174.900 0.075 0.000 0.975 17 G CA 0.517 45.659 45.100 0.070 0.000 0.644 17 G HN 0.760 nan 8.290 nan 0.000 0.537 18 Y N 1.004 121.326 120.300 0.036 0.000 2.465 18 Y HA 0.365 4.915 4.550 -0.000 0.000 0.331 18 Y C 1.544 177.470 175.900 0.044 0.000 1.102 18 Y CA 1.152 59.267 58.100 0.025 0.000 1.358 18 Y CB 0.716 39.175 38.460 -0.002 0.000 1.213 18 Y HN 1.155 nan 8.280 nan 0.000 0.525 19 G N 3.529 112.171 108.800 -0.263 0.000 2.179 19 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 19 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 19 G C 0.918 175.787 174.900 -0.052 0.000 1.010 19 G CA 0.506 45.541 45.100 -0.107 0.000 0.736 19 G HN 2.016 nan 8.290 nan 0.000 0.513 20 G N -2.657 106.110 108.800 -0.054 0.000 2.179 20 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.257 20 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.257 20 G C 0.320 175.213 174.900 -0.012 0.000 1.010 20 G CA 0.711 45.795 45.100 -0.026 0.000 0.736 20 G HN 1.703 nan 8.290 nan 0.000 0.513 21 V N 1.356 121.276 119.914 0.009 0.000 2.394 21 V HA 0.656 4.776 4.120 -0.000 0.000 0.282 21 V C 1.002 177.121 176.094 0.042 0.000 1.031 21 V CA -0.188 62.084 62.300 -0.047 0.000 0.881 21 V CB 1.525 33.208 31.823 -0.234 0.000 0.982 21 V HN 0.848 nan 8.190 nan 0.000 0.451 22 S N 4.667 120.381 115.700 0.022 0.000 2.614 22 S HA 0.349 4.819 4.470 -0.000 0.000 0.265 22 S C 0.864 175.534 174.600 0.117 0.000 1.303 22 S CA -0.523 57.720 58.200 0.072 0.000 1.000 22 S CB 0.980 64.224 63.200 0.074 0.000 0.935 22 S HN 0.378 nan 8.310 nan 0.000 0.551 23 L N 1.746 123.042 121.223 0.122 0.000 2.027 23 L HA 0.148 4.488 4.340 -0.000 0.000 0.206 23 L C -0.790 176.218 176.870 0.231 0.000 1.074 23 L CA 1.346 56.255 54.840 0.116 0.000 0.745 23 L CB -2.193 39.717 42.059 -0.249 0.000 0.898 23 L HN 0.582 nan 8.230 nan 0.000 0.433 24 P HA -0.150 nan 4.420 nan 0.000 0.218 24 P C 1.391 178.736 177.300 0.074 0.000 1.149 24 P CA 1.096 64.368 63.100 0.286 0.000 0.817 24 P CB 0.081 31.963 31.700 0.303 0.000 0.785 25 E N -1.554 118.656 120.200 0.016 0.000 2.085 25 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 25 E C 1.838 178.336 176.600 -0.170 0.000 0.994 25 E CA 1.175 57.497 56.400 -0.130 0.000 0.801 25 E CB -0.506 29.117 29.700 -0.129 0.000 0.743 25 E HN 0.372 nan 8.360 nan 0.000 0.453 26 W N 0.045 121.317 121.300 -0.048 0.000 2.418 26 W HA -0.141 4.519 4.660 0.000 0.000 0.292 26 W C 2.190 178.666 176.519 -0.073 0.000 1.213 26 W CA 0.178 57.475 57.345 -0.079 0.000 1.283 26 W CB -0.101 29.318 29.460 -0.068 0.000 1.119 26 W HN -0.080 nan 8.180 nan 0.000 0.542 27 V N -0.085 119.952 119.914 0.206 0.000 2.233 27 V HA -0.419 3.701 4.120 -0.000 0.000 0.247 27 V C 2.212 178.243 176.094 -0.105 0.000 1.050 27 V CA 1.874 64.277 62.300 0.171 0.000 1.010 27 V CB -1.479 30.511 31.823 0.278 0.000 0.637 27 V HN 0.448 nan 8.190 nan 0.000 0.444 28 c N -0.012 118.165 118.600 -0.706 0.000 2.401 28 c HA -0.230 4.340 4.570 -0.000 0.000 0.276 28 c C 2.994 176.844 174.090 -0.400 0.000 1.233 28 c CA 2.276 57.773 56.329 -1.385 0.000 1.753 28 c CB -1.300 40.272 42.510 -1.564 0.000 2.029 28 c HN 0.684 nan 8.230 nan 0.000 0.478 29 T N 0.146 114.603 114.554 -0.162 0.000 2.812 29 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 29 T C 1.876 176.637 174.700 0.102 0.000 1.042 29 T CA 2.227 64.334 62.100 0.012 0.000 1.140 29 T CB -0.534 68.292 68.868 -0.069 0.000 0.870 29 T HN 0.877 nan 8.240 nan 0.000 0.445 30 T N 0.623 115.245 114.554 0.113 0.000 2.857 30 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 30 T C 1.766 176.457 174.700 -0.016 0.000 1.048 30 T CA 0.644 62.788 62.100 0.074 0.000 1.139 30 T CB -0.855 68.031 68.868 0.030 0.000 0.874 30 T HN 0.290 nan 8.240 nan 0.000 0.455 31 F N 2.438 122.241 119.950 -0.245 0.000 2.087 31 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 31 F C 2.242 177.797 175.800 -0.409 0.000 1.100 31 F CA 1.883 59.470 58.000 -0.688 0.000 1.226 31 F CB -0.686 37.855 39.000 -0.766 0.000 0.983 31 F HN 0.286 nan 8.300 nan 0.000 0.479 32 H N -1.487 117.489 119.070 -0.156 0.000 2.436 32 H HA -0.035 4.521 4.556 -0.000 0.000 0.294 32 H C 2.153 177.385 175.328 -0.160 0.000 1.048 32 H CA 1.582 57.526 56.048 -0.174 0.000 1.353 32 H CB -0.160 29.627 29.762 0.042 0.000 1.414 32 H HN 0.245 nan 8.280 nan 0.000 0.536 33 T N -0.903 113.672 114.554 0.035 0.000 2.770 33 T HA -0.101 4.248 4.350 -0.000 0.000 0.258 33 T C 2.019 176.713 174.700 -0.010 0.000 1.039 33 T CA 1.587 63.737 62.100 0.084 0.000 1.143 33 T CB -0.076 68.948 68.868 0.261 0.000 0.866 33 T HN 0.427 nan 8.240 nan 0.000 0.428 34 S N -0.708 114.943 115.700 -0.081 0.000 2.549 34 S HA 0.463 4.933 4.470 -0.000 0.000 0.225 34 S C 1.668 176.166 174.600 -0.169 0.000 1.039 34 S CA 0.453 58.600 58.200 -0.088 0.000 0.942 34 S CB 0.553 63.727 63.200 -0.044 0.000 0.881 34 S HN 0.702 nan 8.310 nan 0.000 0.503 35 G N 1.114 109.705 108.800 -0.349 0.000 2.143 35 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 35 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 35 G C 0.305 175.088 174.900 -0.195 0.000 0.991 35 G CA 0.036 44.862 45.100 -0.457 0.000 0.689 35 G HN 0.762 nan 8.290 nan 0.000 0.522 36 Y N -2.038 118.236 120.300 -0.043 0.000 4.841 36 Y HA -0.228 4.322 4.550 0.000 0.000 0.242 36 Y C 0.814 176.691 175.900 -0.038 0.000 1.002 36 Y CA 0.424 58.512 58.100 -0.019 0.000 2.011 36 Y CB -1.345 37.151 38.460 0.059 0.000 1.554 36 Y HN 0.503 nan 8.280 nan 0.000 0.618 37 D N 1.424 121.867 120.400 0.071 0.000 2.396 37 D HA 0.180 4.820 4.640 -0.000 0.000 0.225 37 D C 1.184 177.501 176.300 0.028 0.000 1.121 37 D CA 0.577 54.604 54.000 0.045 0.000 0.853 37 D CB 1.206 42.017 40.800 0.019 0.000 1.043 37 D HN 0.259 nan 8.370 nan 0.000 0.500 38 T N 0.926 115.499 114.554 0.033 0.000 3.025 38 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 38 T C 1.183 175.933 174.700 0.082 0.000 1.126 38 T CA 1.145 63.272 62.100 0.044 0.000 1.105 38 T CB -0.021 68.875 68.868 0.047 0.000 0.884 38 T HN 0.450 nan 8.240 nan 0.000 0.522 39 Q N 0.256 120.098 119.800 0.069 0.000 2.247 39 Q HA 0.528 4.868 4.340 -0.000 0.000 0.211 39 Q C 0.705 176.745 176.000 0.065 0.000 0.861 39 Q CA -0.353 55.497 55.803 0.079 0.000 0.949 39 Q CB 0.612 29.385 28.738 0.059 0.000 1.115 39 Q HN 0.668 nan 8.270 nan 0.000 0.507 40 A N 1.371 124.222 122.820 0.051 0.000 2.540 40 A HA 0.212 4.532 4.320 -0.000 0.000 0.239 40 A C -0.189 177.399 177.584 0.008 0.000 1.061 40 A CA 0.543 52.594 52.037 0.022 0.000 0.758 40 A CB 0.044 19.050 19.000 0.010 0.000 0.991 40 A HN 0.360 nan 8.150 nan 0.000 0.502 41 I N 2.876 123.418 120.570 -0.046 0.000 2.500 41 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 41 I C -0.932 175.113 176.117 -0.119 0.000 1.063 41 I CA -0.515 60.698 61.300 -0.145 0.000 1.062 41 I CB 2.161 40.063 38.000 -0.163 0.000 1.223 41 I HN 0.329 nan 8.210 nan 0.000 0.435 42 V N 6.265 126.103 119.914 -0.127 0.000 2.417 42 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 42 V C -0.274 175.759 176.094 -0.102 0.000 1.024 42 V CA -0.597 61.652 62.300 -0.086 0.000 0.861 42 V CB 1.747 33.542 31.823 -0.047 0.000 0.985 42 V HN 0.656 nan 8.190 nan 0.000 0.436 43 Q N 3.418 123.173 119.800 -0.075 0.000 2.282 43 Q HA 0.516 4.856 4.340 -0.000 0.000 0.260 43 Q C -0.551 175.434 176.000 -0.026 0.000 0.964 43 Q CA -0.553 55.219 55.803 -0.052 0.000 0.880 43 Q CB 2.096 30.808 28.738 -0.043 0.000 1.286 43 Q HN 0.806 nan 8.270 nan 0.000 0.445 44 N N 1.214 119.906 118.700 -0.013 0.000 2.581 44 N HA 0.066 4.806 4.740 -0.000 0.000 0.279 44 N C -0.317 175.195 175.510 0.004 0.000 1.124 44 N CA -0.457 52.590 53.050 -0.005 0.000 0.833 44 N CB 0.597 39.081 38.487 -0.004 0.000 1.338 44 N HN 0.553 nan 8.380 nan 0.000 0.533 45 N N 1.859 120.560 118.700 0.003 0.000 2.374 45 N HA -0.426 4.314 4.740 -0.000 0.000 0.186 45 N C 0.677 176.195 175.510 0.013 0.000 0.791 45 N CA 2.511 55.565 53.050 0.007 0.000 0.955 45 N CB -0.538 37.952 38.487 0.005 0.000 1.027 45 N HN 0.852 nan 8.380 nan 0.000 0.954 46 D N -1.412 118.998 120.400 0.017 0.000 2.417 46 D HA 0.058 4.698 4.640 -0.000 0.000 0.207 46 D C -0.255 176.067 176.300 0.037 0.000 1.075 46 D CA 0.434 54.448 54.000 0.024 0.000 0.851 46 D CB 0.175 40.987 40.800 0.019 0.000 0.976 46 D HN 0.417 nan 8.370 nan 0.000 0.505 47 S N -0.716 115.008 115.700 0.039 0.000 2.607 47 S HA 0.569 5.039 4.470 -0.000 0.000 0.273 47 S C -0.673 173.957 174.600 0.049 0.000 1.148 47 S CA -0.704 57.534 58.200 0.062 0.000 0.833 47 S CB 2.087 65.331 63.200 0.074 0.000 1.130 47 S HN 0.135 nan 8.310 nan 0.000 0.470 48 T N -0.371 114.232 114.554 0.081 0.000 2.912 48 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 48 T C -1.694 173.011 174.700 0.007 0.000 1.052 48 T CA -0.516 61.565 62.100 -0.030 0.000 0.996 48 T CB 1.693 70.472 68.868 -0.148 0.000 1.070 48 T HN 0.708 nan 8.240 nan 0.000 0.465 49 E N 2.009 122.136 120.200 -0.123 0.000 2.256 49 E HA 0.473 4.823 4.350 -0.000 0.000 0.267 49 E C -1.622 174.915 176.600 -0.105 0.000 0.892 49 E CA -0.837 55.602 56.400 0.065 0.000 0.775 49 E CB 2.191 31.957 29.700 0.109 0.000 1.207 49 E HN 0.625 nan 8.360 nan 0.000 0.420 50 Y N 0.340 120.764 120.300 0.207 0.000 2.361 50 Y HA 0.460 5.010 4.550 -0.000 0.000 0.337 50 Y C 0.749 176.785 175.900 0.228 0.000 0.965 50 Y CA 0.126 58.360 58.100 0.222 0.000 1.091 50 Y CB 2.112 40.754 38.460 0.304 0.000 1.182 50 Y HN 0.855 nan 8.280 nan 0.000 0.450 51 G N 1.552 110.526 108.800 0.290 0.000 2.645 51 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.239 51 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.239 51 G C 0.510 175.480 174.900 0.116 0.000 1.331 51 G CA 0.065 45.293 45.100 0.213 0.000 0.890 51 G HN 0.809 nan 8.290 nan 0.000 0.572 52 L N -0.831 120.394 121.223 0.003 0.000 2.043 52 L HA 0.098 4.438 4.340 -0.000 0.000 0.212 52 L C 2.495 179.210 176.870 -0.259 0.000 1.075 52 L CA 3.053 57.760 54.840 -0.223 0.000 0.752 52 L CB -0.526 41.233 42.059 -0.499 0.000 0.891 52 L HN 0.528 nan 8.230 nan 0.000 0.432 53 F N -1.322 118.698 119.950 0.116 0.000 2.776 53 F HA 0.176 4.703 4.527 -0.000 0.000 0.300 53 F C 0.903 176.972 175.800 0.448 0.000 1.116 53 F CA -0.264 57.910 58.000 0.291 0.000 1.375 53 F CB -0.146 38.947 39.000 0.154 0.000 1.109 53 F HN -0.003 nan 8.300 nan 0.000 0.585 54 Q N 1.078 121.124 119.800 0.410 0.000 2.459 54 Q HA -0.193 4.147 4.340 -0.000 0.000 0.322 54 Q C -0.287 175.946 176.000 0.388 0.000 1.427 54 Q CA 0.503 56.505 55.803 0.331 0.000 0.861 54 Q CB -2.036 26.850 28.738 0.247 0.000 1.137 54 Q HN 0.474 nan 8.270 nan 0.000 0.394 55 I N 1.943 122.729 120.570 0.360 0.000 2.533 55 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 55 I C 1.215 177.619 176.117 0.479 0.000 1.109 55 I CA -0.088 61.388 61.300 0.292 0.000 1.412 55 I CB 0.329 38.356 38.000 0.046 0.000 1.396 55 I HN 0.275 nan 8.210 nan 0.000 0.543 56 N N 5.452 124.460 118.700 0.513 0.000 2.483 56 N HA 0.036 4.776 4.740 -0.000 0.000 0.269 56 N C 0.237 175.999 175.510 0.421 0.000 1.209 56 N CA -0.660 52.669 53.050 0.465 0.000 0.969 56 N CB 0.471 39.200 38.487 0.402 0.000 1.173 56 N HN 0.573 nan 8.380 nan 0.000 0.475 57 N N 0.423 119.327 118.700 0.339 0.000 2.276 57 N HA 0.043 4.783 4.740 -0.000 0.000 0.212 57 N C 0.104 175.685 175.510 0.118 0.000 1.127 57 N CA 0.067 53.253 53.050 0.227 0.000 0.834 57 N CB 0.156 38.807 38.487 0.275 0.000 1.014 57 N HN 0.580 nan 8.380 nan 0.000 0.491 58 K N 0.340 120.796 120.400 0.094 0.000 2.067 58 K HA 0.145 4.465 4.320 -0.000 0.000 0.203 58 K C 1.562 178.110 176.600 -0.087 0.000 1.048 58 K CA 1.493 57.789 56.287 0.014 0.000 0.954 58 K CB 0.274 32.786 32.500 0.020 0.000 0.737 58 K HN 0.389 nan 8.250 nan 0.000 0.444 59 I N -5.256 115.186 120.570 -0.213 0.000 4.774 59 I HA 0.175 4.345 4.170 -0.000 0.000 0.330 59 I C 1.312 177.124 176.117 -0.509 0.000 1.287 59 I CA -0.379 60.651 61.300 -0.450 0.000 1.311 59 I CB -0.133 37.422 38.000 -0.741 0.000 1.315 59 I HN 0.027 nan 8.210 nan 0.000 0.459 60 W N 3.114 124.432 121.300 0.029 0.000 2.488 60 W HA 0.185 4.845 4.660 -0.000 0.000 0.304 60 W C 1.346 177.903 176.519 0.064 0.000 1.175 60 W CA 0.765 58.120 57.345 0.018 0.000 1.365 60 W CB -0.053 29.383 29.460 -0.039 0.000 1.131 60 W HN 0.339 nan 8.180 nan 0.000 0.520 61 c N 0.328 119.087 118.600 0.265 0.000 2.848 61 c HA 0.792 5.362 4.570 -0.000 0.000 0.317 61 c C -0.335 173.753 174.090 -0.003 0.000 1.260 61 c CA -1.817 54.573 56.329 0.102 0.000 1.656 61 c CB 0.973 43.524 42.510 0.069 0.000 2.174 61 c HN 0.273 nan 8.230 nan 0.000 0.479 62 K N 1.047 121.398 120.400 -0.081 0.000 2.172 62 K HA 0.777 5.097 4.320 -0.000 0.000 0.276 62 K C -0.557 175.960 176.600 -0.137 0.000 1.013 62 K CA 0.042 56.273 56.287 -0.092 0.000 0.913 62 K CB 0.948 33.390 32.500 -0.097 0.000 1.055 62 K HN 0.901 nan 8.250 nan 0.000 0.461 63 D N 0.521 120.874 120.400 -0.079 0.000 2.812 63 D HA 0.178 4.818 4.640 -0.000 0.000 0.318 63 D C -0.403 175.885 176.300 -0.020 0.000 1.234 63 D CA -0.569 53.395 54.000 -0.059 0.000 0.989 63 D CB 0.297 41.091 40.800 -0.009 0.000 1.442 63 D HN 0.434 nan 8.370 nan 0.000 0.537 64 D N -0.682 119.723 120.400 0.008 0.000 2.162 64 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 64 D C 1.654 177.968 176.300 0.022 0.000 0.967 64 D CA 0.846 54.849 54.000 0.005 0.000 0.840 64 D CB 0.073 40.881 40.800 0.014 0.000 0.972 64 D HN 0.528 nan 8.370 nan 0.000 0.482 65 Q N 0.463 120.294 119.800 0.053 0.000 2.112 65 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 65 Q C 0.595 176.622 176.000 0.045 0.000 0.987 65 Q CA 1.096 56.932 55.803 0.055 0.000 0.858 65 Q CB 0.087 28.873 28.738 0.079 0.000 0.905 65 Q HN 0.129 nan 8.270 nan 0.000 0.420 66 N N -0.808 117.917 118.700 0.041 0.000 2.752 66 N HA 0.156 4.896 4.740 -0.000 0.000 0.260 66 N C -2.356 173.151 175.510 -0.005 0.000 1.562 66 N CA -1.340 51.730 53.050 0.034 0.000 0.788 66 N CB 1.177 39.694 38.487 0.050 0.000 1.192 66 N HN 0.050 nan 8.380 nan 0.000 0.503 67 P HA -0.124 nan 4.420 nan 0.000 0.216 67 P C -0.037 177.093 177.300 -0.284 0.000 1.150 67 P CA 1.462 64.454 63.100 -0.181 0.000 0.837 67 P CB 0.039 31.593 31.700 -0.243 0.000 0.786 68 H N -1.156 117.905 119.070 -0.015 0.000 2.640 68 H HA 0.289 4.845 4.556 -0.000 0.000 0.312 68 H C 0.510 175.820 175.328 -0.030 0.000 1.110 68 H CA -0.372 55.663 56.048 -0.022 0.000 1.098 68 H CB -0.611 29.139 29.762 -0.021 0.000 1.485 68 H HN 0.004 nan 8.280 nan 0.000 0.526 69 S N 0.730 116.447 115.700 0.028 0.000 2.561 69 S HA -0.104 4.366 4.470 -0.000 0.000 0.294 69 S C 1.819 176.408 174.600 -0.019 0.000 1.294 69 S CA 0.313 58.509 58.200 -0.007 0.000 1.055 69 S CB 0.430 63.620 63.200 -0.018 0.000 0.819 69 S HN 0.712 nan 8.310 nan 0.000 0.503 70 S N 3.609 119.272 115.700 -0.061 0.000 2.474 70 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 70 S C 0.848 175.402 174.600 -0.076 0.000 0.997 70 S CA 1.021 59.177 58.200 -0.074 0.000 0.949 70 S CB -0.694 62.432 63.200 -0.125 0.000 0.766 70 S HN 1.077 nan 8.310 nan 0.000 0.517 71 N N 0.671 119.325 118.700 -0.076 0.000 2.714 71 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 71 N C 0.207 175.712 175.510 -0.008 0.000 1.024 71 N CA 0.747 53.780 53.050 -0.029 0.000 0.726 71 N CB -2.168 36.303 38.487 -0.027 0.000 0.908 71 N HN 0.662 nan 8.380 nan 0.000 0.542 72 I N -1.062 119.486 120.570 -0.036 0.000 2.264 72 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 72 I C 2.057 178.257 176.117 0.138 0.000 1.111 72 I CA 1.368 62.680 61.300 0.021 0.000 1.382 72 I CB -0.300 37.653 38.000 -0.078 0.000 1.060 72 I HN 0.481 nan 8.210 nan 0.000 0.418 73 c N 0.278 119.008 118.600 0.216 0.000 2.522 73 c HA 0.069 4.639 4.570 -0.000 0.000 0.271 73 c C 1.092 175.248 174.090 0.110 0.000 1.425 73 c CA 0.077 56.525 56.329 0.199 0.000 1.751 73 c CB -2.042 40.646 42.510 0.297 0.000 1.775 73 c HN 0.627 nan 8.230 nan 0.000 0.557 74 N N -0.001 118.737 118.700 0.064 0.000 2.746 74 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 74 N C -0.800 174.695 175.510 -0.025 0.000 1.055 74 N CA 0.596 53.653 53.050 0.013 0.000 0.699 74 N CB -0.793 37.703 38.487 0.014 0.000 0.919 74 N HN 0.677 nan 8.380 nan 0.000 0.548 75 I N -0.936 119.599 120.570 -0.059 0.000 2.908 75 I HA 0.265 4.435 4.170 -0.000 0.000 0.300 75 I C -0.551 175.425 176.117 -0.234 0.000 1.385 75 I CA -0.728 60.479 61.300 -0.154 0.000 1.004 75 I CB 1.920 39.805 38.000 -0.192 0.000 1.309 75 I HN 0.051 nan 8.210 nan 0.000 0.449 76 S N 3.537 119.071 115.700 -0.276 0.000 2.531 76 S HA 0.091 4.561 4.470 -0.000 0.000 0.279 76 S C 1.126 175.411 174.600 -0.525 0.000 1.305 76 S CA -0.448 57.565 58.200 -0.311 0.000 1.058 76 S CB 0.626 63.687 63.200 -0.232 0.000 0.899 76 S HN 0.754 nan 8.310 nan 0.000 0.493 77 c N 3.960 122.231 118.600 -0.548 0.000 2.403 77 c HA -0.087 4.483 4.570 -0.000 0.000 0.279 77 c C 2.176 175.827 174.090 -0.732 0.000 1.269 77 c CA 0.542 56.380 56.329 -0.817 0.000 1.774 77 c CB -1.357 40.355 42.510 -1.330 0.000 1.993 77 c HN 0.864 nan 8.230 nan 0.000 0.496 78 D N 1.065 121.177 120.400 -0.480 0.000 2.200 78 D HA -0.163 4.477 4.640 -0.000 0.000 0.192 78 D C 1.989 178.188 176.300 -0.169 0.000 1.008 78 D CA 1.325 55.196 54.000 -0.214 0.000 0.872 78 D CB -0.421 40.290 40.800 -0.148 0.000 0.923 78 D HN 0.441 nan 8.370 nan 0.000 0.447 79 K N -0.051 120.162 120.400 -0.312 0.000 2.442 79 K HA -0.033 4.287 4.320 -0.000 0.000 0.198 79 K C 1.479 178.022 176.600 -0.096 0.000 1.042 79 K CA 0.234 56.371 56.287 -0.249 0.000 0.958 79 K CB -0.380 31.911 32.500 -0.348 0.000 0.766 79 K HN 0.384 nan 8.250 nan 0.000 0.474 80 F N -0.030 119.932 119.950 0.019 0.000 2.645 80 F HA 0.155 4.682 4.527 -0.000 0.000 0.300 80 F C 1.327 177.210 175.800 0.137 0.000 1.115 80 F CA -0.288 57.767 58.000 0.092 0.000 1.355 80 F CB 0.163 39.245 39.000 0.137 0.000 1.026 80 F HN -0.159 nan 8.300 nan 0.000 0.536 81 L N -0.457 120.912 121.223 0.244 0.000 2.766 81 L HA 0.125 4.465 4.340 -0.000 0.000 0.242 81 L C 0.515 177.464 176.870 0.131 0.000 1.136 81 L CA -0.344 54.618 54.840 0.205 0.000 0.933 81 L CB -0.148 42.034 42.059 0.206 0.000 1.241 81 L HN 0.070 nan 8.230 nan 0.000 0.522 82 D N -1.852 118.615 120.400 0.112 0.000 2.478 82 D HA 0.011 4.651 4.640 -0.000 0.000 0.274 82 D C 0.455 176.801 176.300 0.077 0.000 1.234 82 D CA -0.364 53.682 54.000 0.077 0.000 1.069 82 D CB 0.531 41.361 40.800 0.051 0.000 1.113 82 D HN -0.217 nan 8.370 nan 0.000 0.571 83 D N -1.563 118.870 120.400 0.055 0.000 2.347 83 D HA -0.003 4.637 4.640 -0.000 0.000 0.213 83 D C -0.384 175.942 176.300 0.043 0.000 0.985 83 D CA 0.462 54.488 54.000 0.043 0.000 0.879 83 D CB -0.155 40.663 40.800 0.030 0.000 0.919 83 D HN 0.357 nan 8.370 nan 0.000 0.526 84 D N 0.636 121.068 120.400 0.054 0.000 2.411 84 D HA 0.101 4.741 4.640 -0.000 0.000 0.225 84 D C 1.136 177.482 176.300 0.077 0.000 1.156 84 D CA -0.225 53.805 54.000 0.050 0.000 0.874 84 D CB 0.636 41.459 40.800 0.038 0.000 1.034 84 D HN -0.005 nan 8.370 nan 0.000 0.502 85 L N 2.596 123.856 121.223 0.062 0.000 2.554 85 L HA -0.025 4.315 4.340 -0.000 0.000 0.226 85 L C 2.024 178.920 176.870 0.043 0.000 1.137 85 L CA 0.200 55.092 54.840 0.086 0.000 0.863 85 L CB -0.336 41.769 42.059 0.076 0.000 0.985 85 L HN 0.342 nan 8.230 nan 0.000 0.451 86 T N 0.600 115.166 114.554 0.020 0.000 2.624 86 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 86 T C 1.488 176.184 174.700 -0.007 0.000 1.041 86 T CA 2.147 64.240 62.100 -0.011 0.000 1.159 86 T CB -0.300 68.564 68.868 -0.007 0.000 0.863 86 T HN 0.583 nan 8.240 nan 0.000 0.434 87 D N 1.353 121.790 120.400 0.061 0.000 2.149 87 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 87 D C 1.438 177.857 176.300 0.198 0.000 0.972 87 D CA 0.960 55.035 54.000 0.126 0.000 0.835 87 D CB -0.820 40.067 40.800 0.145 0.000 0.966 87 D HN 0.287 nan 8.370 nan 0.000 0.476 88 D N 0.845 121.347 120.400 0.170 0.000 2.116 88 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 88 D C 2.153 178.173 176.300 -0.466 0.000 0.998 88 D CA 1.074 54.935 54.000 -0.232 0.000 0.836 88 D CB -0.328 40.499 40.800 0.045 0.000 0.951 88 D HN 0.285 nan 8.370 nan 0.000 0.449 89 I N 0.099 120.460 120.570 -0.349 0.000 2.208 89 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 89 I C 2.260 178.110 176.117 -0.445 0.000 1.097 89 I CA 0.788 61.789 61.300 -0.497 0.000 1.363 89 I CB -0.144 37.654 38.000 -0.336 0.000 1.051 89 I HN 0.061 nan 8.210 nan 0.000 0.413 90 M N -0.489 118.949 119.600 -0.270 0.000 2.117 90 M HA -0.268 4.212 4.480 -0.000 0.000 0.262 90 M C 2.638 178.814 176.300 -0.206 0.000 1.065 90 M CA 1.579 56.755 55.300 -0.207 0.000 1.114 90 M CB -1.511 31.036 32.600 -0.089 0.000 1.361 90 M HN 0.470 nan 8.290 nan 0.000 0.408 91 c N 0.223 118.706 118.600 -0.195 0.000 2.446 91 c HA -0.087 4.483 4.570 -0.000 0.000 0.277 91 c C 2.832 176.695 174.090 -0.379 0.000 1.275 91 c CA 0.764 56.975 56.329 -0.198 0.000 1.727 91 c CB -0.886 41.551 42.510 -0.121 0.000 2.010 91 c HN 0.356 nan 8.230 nan 0.000 0.486 92 V N 1.219 120.810 119.914 -0.538 0.000 2.380 92 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 92 V C 2.586 178.471 176.094 -0.349 0.000 1.063 92 V CA 2.350 64.336 62.300 -0.523 0.000 1.055 92 V CB -0.727 30.461 31.823 -1.058 0.000 0.657 92 V HN 0.593 nan 8.190 nan 0.000 0.455 93 K N -0.352 119.802 120.400 -0.409 0.000 2.025 93 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 93 K C 2.337 178.876 176.600 -0.102 0.000 1.049 93 K CA 1.171 57.228 56.287 -0.383 0.000 0.933 93 K CB -0.216 31.920 32.500 -0.606 0.000 0.714 93 K HN 0.369 nan 8.250 nan 0.000 0.438 94 K N 0.870 121.200 120.400 -0.116 0.000 2.063 94 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 94 K C 2.160 178.718 176.600 -0.069 0.000 1.048 94 K CA 1.270 57.546 56.287 -0.018 0.000 0.928 94 K CB -0.252 32.272 32.500 0.040 0.000 0.713 94 K HN 0.174 nan 8.250 nan 0.000 0.442 95 I N 1.248 121.609 120.570 -0.348 0.000 2.127 95 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 95 I C 2.394 178.428 176.117 -0.138 0.000 1.075 95 I CA 1.227 62.148 61.300 -0.632 0.000 1.334 95 I CB -0.369 37.006 38.000 -1.041 0.000 1.040 95 I HN 0.121 nan 8.210 nan 0.000 0.405 96 L N 0.335 121.581 121.223 0.038 0.000 2.042 96 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 96 L C 2.141 179.093 176.870 0.138 0.000 1.076 96 L CA 1.383 56.322 54.840 0.165 0.000 0.749 96 L CB -0.705 41.512 42.059 0.264 0.000 0.893 96 L HN 0.295 nan 8.230 nan 0.000 0.432 97 D N -0.317 120.167 120.400 0.140 0.000 2.219 97 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 97 D C 2.157 178.526 176.300 0.116 0.000 0.970 97 D CA 1.117 55.194 54.000 0.128 0.000 0.851 97 D CB 0.139 41.021 40.800 0.137 0.000 0.943 97 D HN 0.348 nan 8.370 nan 0.000 0.488 98 K N -0.162 120.324 120.400 0.143 0.000 2.172 98 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 98 K C 1.766 178.470 176.600 0.174 0.000 1.040 98 K CA 0.572 56.968 56.287 0.182 0.000 0.974 98 K CB 0.706 33.390 32.500 0.306 0.000 0.857 98 K HN 0.056 nan 8.250 nan 0.000 0.464 99 V N -2.185 117.843 119.914 0.190 0.000 3.477 99 V HA 0.379 4.499 4.120 -0.000 0.000 0.297 99 V C 0.567 176.743 176.094 0.137 0.000 1.433 99 V CA 0.164 62.568 62.300 0.174 0.000 1.052 99 V CB -0.335 31.642 31.823 0.255 0.000 0.895 99 V HN 0.423 nan 8.190 nan 0.000 0.438 100 G N 1.262 110.138 108.800 0.126 0.000 2.682 100 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 100 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 100 G C 0.371 175.399 174.900 0.213 0.000 1.333 100 G CA 0.436 45.617 45.100 0.134 0.000 0.904 100 G HN 0.794 nan 8.290 nan 0.000 0.569 101 I N 0.888 121.546 120.570 0.146 0.000 2.567 101 I HA -0.067 4.103 4.170 -0.000 0.000 0.257 101 I C 2.119 178.374 176.117 0.231 0.000 1.184 101 I CA 1.759 63.140 61.300 0.136 0.000 1.451 101 I CB -0.355 37.413 38.000 -0.386 0.000 1.089 101 I HN 0.469 nan 8.210 nan 0.000 0.441 102 N N -0.741 118.044 118.700 0.142 0.000 2.521 102 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 102 N C 1.574 177.135 175.510 0.084 0.000 1.146 102 N CA 0.448 53.567 53.050 0.115 0.000 0.893 102 N CB -0.386 38.147 38.487 0.077 0.000 0.975 102 N HN 0.520 nan 8.380 nan 0.000 0.451 103 Y N 0.672 120.951 120.300 -0.035 0.000 2.114 103 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 103 Y C 0.469 176.133 175.900 -0.393 0.000 1.165 103 Y CA 1.229 59.136 58.100 -0.321 0.000 1.148 103 Y CB -0.051 37.953 38.460 -0.761 0.000 0.972 103 Y HN 0.028 nan 8.280 nan 0.000 0.504 104 W N 1.927 123.247 121.300 0.033 0.000 2.481 104 W HA 0.160 4.820 4.660 -0.000 0.000 0.320 104 W C 0.091 176.595 176.519 -0.025 0.000 1.209 104 W CA -0.622 56.717 57.345 -0.009 0.000 1.400 104 W CB 0.650 30.185 29.460 0.124 0.000 1.361 104 W HN 0.160 nan 8.180 nan 0.000 0.456 105 L N 3.627 124.877 121.223 0.045 0.000 2.275 105 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 105 L C 2.509 179.419 176.870 0.067 0.000 1.119 105 L CA 1.560 56.419 54.840 0.030 0.000 0.790 105 L CB -1.312 40.728 42.059 -0.032 0.000 0.919 105 L HN 0.510 nan 8.230 nan 0.000 0.443 106 A N -1.457 121.429 122.820 0.109 0.000 2.015 106 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 106 A C 2.316 179.924 177.584 0.041 0.000 1.163 106 A CA 1.191 53.264 52.037 0.060 0.000 0.646 106 A CB -0.777 18.290 19.000 0.111 0.000 0.806 106 A HN 0.534 nan 8.150 nan 0.000 0.448 107 H N 0.157 119.238 119.070 0.018 0.000 2.270 107 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 107 H C 2.071 177.374 175.328 -0.042 0.000 1.077 107 H CA 2.172 58.190 56.048 -0.050 0.000 1.294 107 H CB -0.109 29.603 29.762 -0.084 0.000 1.371 107 H HN 0.468 nan 8.280 nan 0.000 0.491 108 K N 0.167 120.636 120.400 0.115 0.000 2.025 108 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 108 K C 2.420 178.998 176.600 -0.036 0.000 1.049 108 K CA 1.210 57.522 56.287 0.042 0.000 0.933 108 K CB -0.191 32.360 32.500 0.085 0.000 0.714 108 K HN 0.290 nan 8.250 nan 0.000 0.438 109 A N 0.249 123.053 122.820 -0.028 0.000 1.858 109 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 109 A C 1.714 179.251 177.584 -0.078 0.000 1.190 109 A CA 1.355 53.364 52.037 -0.047 0.000 0.617 109 A CB -0.267 18.705 19.000 -0.047 0.000 0.827 109 A HN 0.270 nan 8.150 nan 0.000 0.443 110 L N -2.425 118.728 121.223 -0.117 0.000 2.749 110 L HA 0.200 4.540 4.340 -0.000 0.000 0.242 110 L C 0.890 177.724 176.870 -0.061 0.000 1.103 110 L CA 0.747 55.510 54.840 -0.127 0.000 0.906 110 L CB -0.087 41.754 42.059 -0.363 0.000 1.228 110 L HN 0.466 nan 8.230 nan 0.000 0.517 111 c N -1.147 117.353 118.600 -0.166 0.000 3.240 111 c HA 0.275 4.845 4.570 -0.000 0.000 0.271 111 c C 1.732 175.582 174.090 -0.399 0.000 1.534 111 c CA -0.153 56.029 56.329 -0.243 0.000 1.796 111 c CB -0.292 42.035 42.510 -0.304 0.000 2.892 111 c HN 0.286 nan 8.230 nan 0.000 0.566 112 S N 1.225 116.740 115.700 -0.308 0.000 2.578 112 S HA 0.109 4.579 4.470 -0.000 0.000 0.231 112 S C 0.241 174.790 174.600 -0.086 0.000 0.994 112 S CA -0.148 57.900 58.200 -0.253 0.000 0.956 112 S CB -0.032 63.035 63.200 -0.222 0.000 0.870 112 S HN 0.882 nan 8.310 nan 0.000 0.494 113 E N 0.409 120.592 120.200 -0.030 0.000 2.408 113 E HA 0.547 4.897 4.350 -0.000 0.000 0.275 113 E C -1.291 175.352 176.600 0.071 0.000 0.935 113 E CA -1.297 55.114 56.400 0.018 0.000 0.775 113 E CB 0.828 30.537 29.700 0.015 0.000 1.277 113 E HN -0.066 nan 8.360 nan 0.000 0.455 114 K N 1.248 121.687 120.400 0.065 0.000 3.257 114 K HA -0.167 4.153 4.320 -0.000 0.000 0.270 114 K C 0.319 177.011 176.600 0.154 0.000 0.984 114 K CA 0.120 56.453 56.287 0.077 0.000 0.739 114 K CB -1.066 31.470 32.500 0.060 0.000 1.351 114 K HN 0.464 nan 8.250 nan 0.000 0.463 115 L N 0.517 121.843 121.223 0.172 0.000 2.341 115 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 115 L C 1.596 178.615 176.870 0.247 0.000 1.115 115 L CA 1.571 56.599 54.840 0.313 0.000 0.820 115 L CB -0.630 41.555 42.059 0.209 0.000 0.944 115 L HN 0.264 nan 8.230 nan 0.000 0.452 116 D N 0.164 120.623 120.400 0.097 0.000 2.158 116 D HA -0.264 4.376 4.640 -0.000 0.000 0.197 116 D C 2.189 178.456 176.300 -0.055 0.000 0.995 116 D CA 1.203 55.221 54.000 0.030 0.000 0.846 116 D CB -0.130 40.668 40.800 -0.003 0.000 0.941 116 D HN 0.524 nan 8.370 nan 0.000 0.456 117 Q N -0.387 119.301 119.800 -0.187 0.000 2.308 117 Q HA -0.190 4.150 4.340 -0.000 0.000 0.209 117 Q C 0.998 176.707 176.000 -0.486 0.000 0.985 117 Q CA 1.156 56.707 55.803 -0.420 0.000 0.881 117 Q CB -0.686 27.651 28.738 -0.668 0.000 0.917 117 Q HN 0.506 nan 8.270 nan 0.000 0.443 118 W N 1.324 122.612 121.300 -0.020 0.000 3.316 118 W HA 0.373 5.033 4.660 -0.000 0.000 0.327 118 W C -0.058 176.448 176.519 -0.021 0.000 1.232 118 W CA -0.896 56.450 57.345 0.001 0.000 1.805 118 W CB 0.342 29.839 29.460 0.060 0.000 1.090 118 W HN -0.032 nan 8.180 nan 0.000 0.654 119 L N 0.074 121.345 121.223 0.080 0.000 2.468 119 L HA 0.324 4.664 4.340 -0.000 0.000 0.254 119 L C 0.215 176.953 176.870 -0.220 0.000 1.171 119 L CA -0.599 54.180 54.840 -0.100 0.000 0.809 119 L CB 0.405 42.410 42.059 -0.091 0.000 1.155 119 L HN -0.244 nan 8.230 nan 0.000 0.473 120 c N 0.479 118.804 118.600 -0.459 0.000 2.345 120 c HA 0.593 5.163 4.570 -0.000 0.000 0.323 120 c C 1.033 174.952 174.090 -0.285 0.000 1.276 120 c CA -0.403 55.722 56.329 -0.341 0.000 1.543 120 c CB 0.896 43.177 42.510 -0.381 0.000 2.211 120 c HN 0.960 nan 8.230 nan 0.000 0.493 121 E N 0.278 120.379 120.200 -0.165 0.000 2.583 121 E HA 0.568 4.918 4.350 -0.000 0.000 0.213 121 E C 0.376 176.931 176.600 -0.076 0.000 0.989 121 E CA 0.900 57.231 56.400 -0.114 0.000 0.991 121 E CB 0.235 29.884 29.700 -0.086 0.000 1.040 121 E HN 1.113 nan 8.360 nan 0.000 0.481 122 K N 0.000 120.356 120.400 -0.074 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 122 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543