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 1cnt_1_2 DATA FIRST_RESID 12 DATA SEQUENCE HRRDLCSRSI WLARKIRSDL TALTESYVKH QGLXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXLTEAE RLQENLQAYR TFHVLLARLL XXXXXXXXXX EGDFHQAIHT DATA SEQUENCE LLLQVAAFAY QIEELMILLE YKIPRNXXXX XXXXXXXXXX FEKKLWGLKV DATA SEQUENCE LQELSQWTVR SIHDLRFISS HQTGIP 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.323 175.328 -0.008 0.000 0.993 12 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 12 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 13 R N 3.351 123.840 120.500 -0.019 0.000 2.094 13 R HA -0.159 4.181 4.340 0.001 0.000 0.239 13 R C 1.429 177.590 176.300 -0.232 0.000 1.137 13 R CA 1.992 58.031 56.100 -0.101 0.000 0.943 13 R CB -0.001 30.278 30.300 -0.035 0.000 0.850 13 R HN 0.667 nan 8.270 nan 0.000 0.433 14 R N 0.111 120.305 120.500 -0.509 0.000 2.083 14 R HA -0.150 4.190 4.340 0.001 0.000 0.237 14 R C 1.947 178.078 176.300 -0.281 0.000 1.137 14 R CA 2.122 57.972 56.100 -0.417 0.000 0.951 14 R CB -0.371 29.629 30.300 -0.500 0.000 0.851 14 R HN 0.381 nan 8.270 nan 0.000 0.434 15 D N 0.215 120.420 120.400 -0.325 0.000 2.178 15 D HA -0.112 4.529 4.640 0.001 0.000 0.202 15 D C 1.679 177.944 176.300 -0.058 0.000 0.974 15 D CA 0.789 54.725 54.000 -0.107 0.000 0.841 15 D CB -0.015 40.776 40.800 -0.014 0.000 0.953 15 D HN 0.027 nan 8.370 nan 0.000 0.478 16 L N -0.053 121.130 121.223 -0.068 0.000 2.056 16 L HA -0.119 4.222 4.340 0.001 0.000 0.207 16 L C 2.198 179.052 176.870 -0.027 0.000 1.078 16 L CA 1.066 55.883 54.840 -0.038 0.000 0.749 16 L CB -0.304 41.733 42.059 -0.037 0.000 0.901 16 L HN 0.162 nan 8.230 nan 0.000 0.433 17 C N -1.707 117.574 119.300 -0.032 0.000 2.435 17 C HA -0.106 4.355 4.460 0.001 0.000 0.279 17 C C 2.934 177.948 174.990 0.040 0.000 1.321 17 C CA 0.978 60.000 59.018 0.006 0.000 1.752 17 C CB -0.913 26.830 27.740 0.005 0.000 1.959 17 C HN 0.514 nan 8.230 nan 0.000 0.500 18 S N 0.115 115.828 115.700 0.023 0.000 2.371 18 S HA -0.099 4.372 4.470 0.001 0.000 0.224 18 S C 2.034 176.702 174.600 0.113 0.000 1.029 18 S CA 0.914 59.151 58.200 0.061 0.000 0.978 18 S CB -0.256 62.961 63.200 0.028 0.000 0.833 18 S HN 0.592 nan 8.310 nan 0.000 0.466 19 R N 1.117 121.662 120.500 0.075 0.000 2.083 19 R HA -0.034 4.307 4.340 0.001 0.000 0.237 19 R C 2.546 178.969 176.300 0.204 0.000 1.137 19 R CA 1.623 57.788 56.100 0.107 0.000 0.951 19 R CB -0.521 29.804 30.300 0.042 0.000 0.851 19 R HN 0.280 nan 8.270 nan 0.000 0.434 20 S N 0.767 116.542 115.700 0.125 0.000 2.399 20 S HA -0.070 4.401 4.470 0.001 0.000 0.231 20 S C 1.937 176.714 174.600 0.294 0.000 1.022 20 S CA 0.909 59.197 58.200 0.147 0.000 0.983 20 S CB -0.108 63.060 63.200 -0.053 0.000 0.803 20 S HN 0.233 nan 8.310 nan 0.000 0.480 21 I N -0.288 120.420 120.570 0.230 0.000 2.252 21 I HA -0.184 3.986 4.170 0.001 0.000 0.245 21 I C 2.226 178.465 176.117 0.203 0.000 1.102 21 I CA 1.129 62.553 61.300 0.207 0.000 1.385 21 I CB -0.218 37.875 38.000 0.154 0.000 1.064 21 I HN 0.434 nan 8.210 nan 0.000 0.414 22 W N 1.355 122.701 121.300 0.076 0.000 2.355 22 W HA -0.265 4.396 4.660 0.001 0.000 0.309 22 W C 2.270 178.831 176.519 0.070 0.000 1.206 22 W CA 1.272 58.653 57.345 0.059 0.000 1.284 22 W CB -0.289 29.198 29.460 0.045 0.000 1.145 22 W HN 0.048 nan 8.180 nan 0.000 0.502 23 L N 1.694 123.084 121.223 0.278 0.000 2.017 23 L HA -0.079 4.262 4.340 0.001 0.000 0.208 23 L C 2.534 179.342 176.870 -0.103 0.000 1.073 23 L CA 2.790 57.676 54.840 0.077 0.000 0.745 23 L CB -1.608 40.669 42.059 0.364 0.000 0.894 23 L HN 0.105 nan 8.230 nan 0.000 0.432 24 A N -0.550 122.275 122.820 0.008 0.000 1.883 24 A HA -0.260 4.060 4.320 0.001 0.000 0.217 24 A C 2.459 179.944 177.584 -0.166 0.000 1.186 24 A CA 2.042 53.999 52.037 -0.134 0.000 0.624 24 A CB -0.585 18.393 19.000 -0.036 0.000 0.822 24 A HN 0.498 nan 8.150 nan 0.000 0.444 25 R N -0.974 119.422 120.500 -0.172 0.000 2.092 25 R HA -0.117 4.224 4.340 0.001 0.000 0.231 25 R C 2.261 178.377 176.300 -0.306 0.000 1.119 25 R CA 1.486 57.465 56.100 -0.202 0.000 0.970 25 R CB -0.168 30.032 30.300 -0.166 0.000 0.864 25 R HN 0.434 nan 8.270 nan 0.000 0.440 26 K N 1.414 121.508 120.400 -0.510 0.000 2.097 26 K HA -0.066 4.255 4.320 0.001 0.000 0.206 26 K C 1.664 178.072 176.600 -0.320 0.000 1.049 26 K CA 1.372 57.325 56.287 -0.558 0.000 0.933 26 K CB -0.205 31.696 32.500 -1.000 0.000 0.717 26 K HN 0.131 nan 8.250 nan 0.000 0.442 27 I N -0.060 120.349 120.570 -0.268 0.000 2.252 27 I HA -0.205 3.966 4.170 0.001 0.000 0.245 27 I C 2.623 178.628 176.117 -0.186 0.000 1.102 27 I CA 0.975 62.154 61.300 -0.202 0.000 1.385 27 I CB -0.274 37.610 38.000 -0.192 0.000 1.064 27 I HN 0.235 nan 8.210 nan 0.000 0.414 28 R N 0.724 121.116 120.500 -0.180 0.000 2.083 28 R HA -0.168 4.173 4.340 0.001 0.000 0.237 28 R C 2.529 178.751 176.300 -0.129 0.000 1.137 28 R CA 1.978 57.991 56.100 -0.146 0.000 0.951 28 R CB -0.119 30.109 30.300 -0.121 0.000 0.851 28 R HN 0.183 nan 8.270 nan 0.000 0.434 29 S N 0.715 116.333 115.700 -0.137 0.000 2.359 29 S HA -0.171 4.300 4.470 0.001 0.000 0.223 29 S C 1.322 175.865 174.600 -0.095 0.000 1.039 29 S CA 1.845 59.980 58.200 -0.109 0.000 1.042 29 S CB -0.420 62.709 63.200 -0.119 0.000 0.915 29 S HN 0.402 nan 8.310 nan 0.000 0.439 30 D N 1.359 121.693 120.400 -0.110 0.000 2.106 30 D HA -0.097 4.543 4.640 0.001 0.000 0.191 30 D C 1.886 178.134 176.300 -0.086 0.000 0.997 30 D CA 0.964 54.910 54.000 -0.090 0.000 0.834 30 D CB -0.474 40.264 40.800 -0.103 0.000 0.956 30 D HN 0.281 nan 8.370 nan 0.000 0.448 31 L N 0.334 121.490 121.223 -0.112 0.000 2.127 31 L HA -0.183 4.157 4.340 0.001 0.000 0.211 31 L C 2.417 179.235 176.870 -0.086 0.000 1.089 31 L CA 1.156 55.927 54.840 -0.115 0.000 0.757 31 L CB -0.692 41.273 42.059 -0.156 0.000 0.899 31 L HN 0.089 nan 8.230 nan 0.000 0.434 32 T N -0.062 114.445 114.554 -0.078 0.000 2.652 32 T HA -0.210 4.141 4.350 0.001 0.000 0.267 32 T C 2.018 176.692 174.700 -0.043 0.000 1.039 32 T CA 1.552 63.617 62.100 -0.059 0.000 1.153 32 T CB -0.225 68.610 68.868 -0.055 0.000 0.863 32 T HN 0.479 nan 8.240 nan 0.000 0.428 33 A N 1.137 123.934 122.820 -0.038 0.000 1.873 33 A HA 0.018 4.338 4.320 0.001 0.000 0.215 33 A C 2.252 179.830 177.584 -0.010 0.000 1.186 33 A CA 1.284 53.307 52.037 -0.023 0.000 0.616 33 A CB -0.860 18.130 19.000 -0.017 0.000 0.823 33 A HN 0.393 nan 8.150 nan 0.000 0.442 34 L N 0.022 121.242 121.223 -0.006 0.000 2.012 34 L HA -0.133 4.208 4.340 0.001 0.000 0.210 34 L C 2.447 179.350 176.870 0.055 0.000 1.073 34 L CA 2.925 57.787 54.840 0.036 0.000 0.748 34 L CB -1.227 40.838 42.059 0.010 0.000 0.891 34 L HN 0.390 nan 8.230 nan 0.000 0.431 35 T N -0.855 113.701 114.554 0.002 0.000 2.746 35 T HA -0.205 4.146 4.350 0.001 0.000 0.267 35 T C 1.729 176.446 174.700 0.028 0.000 1.039 35 T CA 1.518 63.624 62.100 0.009 0.000 1.142 35 T CB -0.228 68.614 68.868 -0.045 0.000 0.866 35 T HN 0.310 nan 8.240 nan 0.000 0.444 36 E N 1.090 121.282 120.200 -0.012 0.000 2.049 36 E HA -0.126 4.224 4.350 0.001 0.000 0.198 36 E C 2.550 179.100 176.600 -0.083 0.000 1.007 36 E CA 1.558 57.935 56.400 -0.038 0.000 0.809 36 E CB -0.357 29.317 29.700 -0.043 0.000 0.749 36 E HN 0.347 nan 8.360 nan 0.000 0.450 37 S N -0.641 114.996 115.700 -0.105 0.000 2.353 37 S HA -0.213 4.258 4.470 0.001 0.000 0.222 37 S C 1.761 176.160 174.600 -0.335 0.000 1.035 37 S CA 1.397 59.422 58.200 -0.292 0.000 1.025 37 S CB -0.657 62.462 63.200 -0.134 0.000 0.902 37 S HN 0.396 nan 8.310 nan 0.000 0.440 38 Y N 2.430 122.628 120.300 -0.169 0.000 2.081 38 Y HA -0.239 4.311 4.550 0.001 0.000 0.280 38 Y C 2.314 178.138 175.900 -0.127 0.000 1.163 38 Y CA 1.572 59.592 58.100 -0.134 0.000 1.135 38 Y CB -0.626 37.786 38.460 -0.081 0.000 0.970 38 Y HN 0.033 nan 8.280 nan 0.000 0.498 39 V N 0.842 120.780 119.914 0.040 0.000 2.343 39 V HA -0.284 3.837 4.120 0.001 0.000 0.247 39 V C 2.495 178.537 176.094 -0.088 0.000 1.051 39 V CA 2.213 64.505 62.300 -0.014 0.000 1.036 39 V CB -0.660 31.179 31.823 0.027 0.000 0.654 39 V HN 0.306 nan 8.190 nan 0.000 0.451 40 K N -0.693 119.624 120.400 -0.139 0.000 2.148 40 K HA -0.170 4.150 4.320 0.001 0.000 0.204 40 K C 2.094 178.648 176.600 -0.078 0.000 1.050 40 K CA 1.401 57.608 56.287 -0.134 0.000 0.942 40 K CB -0.234 32.149 32.500 -0.194 0.000 0.724 40 K HN 0.528 nan 8.250 nan 0.000 0.446 41 H N 0.058 119.055 119.070 -0.122 0.000 2.482 41 H HA 0.068 4.625 4.556 0.001 0.000 0.286 41 H C 1.714 176.917 175.328 -0.209 0.000 1.017 41 H CA 0.719 56.670 56.048 -0.160 0.000 1.322 41 H CB 0.434 30.079 29.762 -0.194 0.000 1.426 41 H HN 0.205 nan 8.280 nan 0.000 0.546 42 Q N -0.418 119.284 119.800 -0.163 0.000 2.402 42 Q HA 0.183 4.523 4.340 0.001 0.000 0.206 42 Q C 1.043 177.012 176.000 -0.051 0.000 0.919 42 Q CA 0.662 56.356 55.803 -0.181 0.000 0.923 42 Q CB 0.458 28.976 28.738 -0.368 0.000 1.048 42 Q HN 0.562 nan 8.270 nan 0.000 0.515 43 G N 1.319 110.098 108.800 -0.034 0.000 2.212 43 G HA2 -0.236 3.724 3.960 0.001 0.000 0.255 43 G HA3 -0.236 3.724 3.960 0.001 0.000 0.255 43 G C -0.175 174.749 174.900 0.040 0.000 1.062 43 G CA 0.227 45.329 45.100 0.003 0.000 0.815 43 G HN 0.208 nan 8.290 nan 0.000 0.497 68 T N -2.519 111.989 114.554 -0.076 0.000 2.926 68 T HA 0.097 4.447 4.350 0.001 0.000 0.307 68 T C 1.012 175.699 174.700 -0.022 0.000 1.059 68 T CA 0.100 62.190 62.100 -0.018 0.000 1.122 68 T CB 1.801 70.664 68.868 -0.008 0.000 0.972 68 T HN 0.846 nan 8.240 nan 0.000 0.545 69 E N 1.999 122.251 120.200 0.087 0.000 2.108 69 E HA -0.303 4.048 4.350 0.001 0.000 0.203 69 E C 2.244 178.844 176.600 0.000 0.000 1.022 69 E CA 1.727 58.214 56.400 0.146 0.000 0.823 69 E CB -0.670 29.177 29.700 0.245 0.000 0.744 69 E HN 0.889 nan 8.360 nan 0.000 0.456 70 A N 0.524 123.190 122.820 -0.256 0.000 1.933 70 A HA -0.205 4.116 4.320 0.001 0.000 0.218 70 A C 1.933 179.364 177.584 -0.255 0.000 1.175 70 A CA 1.628 53.303 52.037 -0.603 0.000 0.628 70 A CB -0.431 17.928 19.000 -1.069 0.000 0.814 70 A HN 0.375 nan 8.150 nan 0.000 0.444 71 E N -0.540 119.571 120.200 -0.148 0.000 2.107 71 E HA -0.138 4.213 4.350 0.001 0.000 0.191 71 E C 2.339 178.930 176.600 -0.014 0.000 0.982 71 E CA 0.729 57.086 56.400 -0.072 0.000 0.809 71 E CB -0.130 29.536 29.700 -0.057 0.000 0.756 71 E HN 0.537 nan 8.360 nan 0.000 0.459 72 R N 0.615 121.108 120.500 -0.012 0.000 2.080 72 R HA -0.145 4.195 4.340 0.001 0.000 0.236 72 R C 2.540 178.910 176.300 0.116 0.000 1.137 72 R CA 1.172 57.301 56.100 0.050 0.000 0.943 72 R CB -0.535 29.777 30.300 0.019 0.000 0.846 72 R HN 0.164 nan 8.270 nan 0.000 0.431 73 L N 0.811 122.081 121.223 0.079 0.000 2.013 73 L HA -0.271 4.070 4.340 0.001 0.000 0.212 73 L C 2.810 179.721 176.870 0.068 0.000 1.073 73 L CA 1.313 56.203 54.840 0.083 0.000 0.753 73 L CB -0.566 41.538 42.059 0.075 0.000 0.890 73 L HN 0.255 nan 8.230 nan 0.000 0.432 74 Q N 0.140 119.959 119.800 0.032 0.000 2.030 74 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 74 Q C 2.114 178.148 176.000 0.057 0.000 0.986 74 Q CA 1.831 57.649 55.803 0.025 0.000 0.843 74 Q CB -0.366 28.369 28.738 -0.004 0.000 0.904 74 Q HN 0.578 nan 8.270 nan 0.000 0.420 75 E N 0.461 120.726 120.200 0.107 0.000 2.070 75 E HA -0.200 4.151 4.350 0.001 0.000 0.197 75 E C 1.854 178.522 176.600 0.114 0.000 1.004 75 E CA 1.312 57.819 56.400 0.180 0.000 0.805 75 E CB -0.101 29.790 29.700 0.318 0.000 0.744 75 E HN 0.346 nan 8.360 nan 0.000 0.451 76 N N 0.323 119.137 118.700 0.189 0.000 2.166 76 N HA -0.150 4.591 4.740 0.001 0.000 0.186 76 N C 1.595 177.162 175.510 0.095 0.000 1.019 76 N CA 0.566 53.678 53.050 0.102 0.000 0.856 76 N CB -0.185 38.505 38.487 0.338 0.000 0.993 76 N HN 0.038 nan 8.380 nan 0.000 0.426 77 L N 0.989 122.250 121.223 0.063 0.000 1.976 77 L HA -0.183 4.158 4.340 0.001 0.000 0.209 77 L C 2.320 179.201 176.870 0.020 0.000 1.071 77 L CA 1.767 56.635 54.840 0.047 0.000 0.746 77 L CB -1.008 41.067 42.059 0.027 0.000 0.890 77 L HN 0.127 nan 8.230 nan 0.000 0.432 78 Q N -0.333 119.454 119.800 -0.022 0.000 2.077 78 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 78 Q C 2.112 178.017 176.000 -0.157 0.000 0.989 78 Q CA 2.473 58.237 55.803 -0.065 0.000 0.853 78 Q CB -0.628 28.080 28.738 -0.051 0.000 0.907 78 Q HN 0.578 nan 8.270 nan 0.000 0.418 79 A N -0.519 122.128 122.820 -0.289 0.000 1.859 79 A HA -0.216 4.104 4.320 0.001 0.000 0.217 79 A C 1.988 179.304 177.584 -0.448 0.000 1.198 79 A CA 1.850 53.516 52.037 -0.618 0.000 0.629 79 A CB -1.310 16.861 19.000 -1.382 0.000 0.830 79 A HN 0.596 nan 8.150 nan 0.000 0.446 80 Y N -0.403 119.775 120.300 -0.203 0.000 2.352 80 Y HA -0.077 4.474 4.550 0.001 0.000 0.292 80 Y C 2.611 178.532 175.900 0.035 0.000 1.136 80 Y CA 1.347 59.469 58.100 0.036 0.000 1.227 80 Y CB -0.259 38.271 38.460 0.115 0.000 0.991 80 Y HN 0.236 nan 8.280 nan 0.000 0.545 81 R N -0.883 119.664 120.500 0.078 0.000 2.090 81 R HA -0.097 4.244 4.340 0.001 0.000 0.228 81 R C 2.088 178.396 176.300 0.013 0.000 1.110 81 R CA 1.751 57.872 56.100 0.036 0.000 0.973 81 R CB -0.477 29.822 30.300 -0.002 0.000 0.869 81 R HN 0.237 nan 8.270 nan 0.000 0.440 82 T N 0.725 115.219 114.554 -0.099 0.000 2.701 82 T HA -0.098 4.253 4.350 0.001 0.000 0.263 82 T C 1.415 176.027 174.700 -0.147 0.000 1.040 82 T CA 1.199 63.198 62.100 -0.168 0.000 1.147 82 T CB -0.301 68.367 68.868 -0.334 0.000 0.865 82 T HN 0.047 nan 8.240 nan 0.000 0.426 83 F N 1.287 121.139 119.950 -0.164 0.000 2.154 83 F HA -0.165 4.363 4.527 0.001 0.000 0.301 83 F C 2.514 178.243 175.800 -0.119 0.000 1.087 83 F CA 0.990 58.869 58.000 -0.201 0.000 1.274 83 F CB -0.748 38.037 39.000 -0.359 0.000 1.009 83 F HN 0.322 nan 8.300 nan 0.000 0.485 84 H N -0.212 118.893 119.070 0.058 0.000 2.353 84 H HA -0.109 4.448 4.556 0.001 0.000 0.300 84 H C 2.270 177.606 175.328 0.012 0.000 1.090 84 H CA 1.880 57.941 56.048 0.022 0.000 1.327 84 H CB -0.211 29.555 29.762 0.006 0.000 1.383 84 H HN 0.127 nan 8.280 nan 0.000 0.508 85 V N 0.706 120.729 119.914 0.181 0.000 2.379 85 V HA -0.200 3.921 4.120 0.001 0.000 0.245 85 V C 2.764 178.902 176.094 0.074 0.000 1.044 85 V CA 0.964 63.340 62.300 0.127 0.000 1.036 85 V CB -0.531 31.338 31.823 0.076 0.000 0.664 85 V HN 0.207 nan 8.190 nan 0.000 0.453 86 L N -0.852 120.404 121.223 0.055 0.000 2.017 86 L HA -0.133 4.208 4.340 0.001 0.000 0.208 86 L C 2.234 179.120 176.870 0.027 0.000 1.073 86 L CA 1.760 56.645 54.840 0.075 0.000 0.745 86 L CB -1.105 40.982 42.059 0.048 0.000 0.894 86 L HN 0.210 nan 8.230 nan 0.000 0.432 87 L N -0.757 120.443 121.223 -0.038 0.000 2.017 87 L HA -0.153 4.188 4.340 0.001 0.000 0.208 87 L C 2.619 179.418 176.870 -0.117 0.000 1.073 87 L CA 2.038 56.806 54.840 -0.120 0.000 0.745 87 L CB -1.405 40.536 42.059 -0.196 0.000 0.894 87 L HN 0.261 nan 8.230 nan 0.000 0.432 88 A N -0.655 122.110 122.820 -0.093 0.000 1.865 88 A HA -0.243 4.078 4.320 0.001 0.000 0.217 88 A C 2.383 179.965 177.584 -0.004 0.000 1.191 88 A CA 1.786 53.797 52.037 -0.044 0.000 0.623 88 A CB -0.562 18.457 19.000 0.033 0.000 0.826 88 A HN 0.396 nan 8.150 nan 0.000 0.444 89 R N -0.701 119.822 120.500 0.038 0.000 2.293 89 R HA 0.066 4.406 4.340 0.001 0.000 0.219 89 R C 1.780 178.133 176.300 0.087 0.000 1.091 89 R CA 0.578 56.719 56.100 0.069 0.000 1.004 89 R CB -0.409 29.947 30.300 0.094 0.000 0.865 89 R HN 0.528 nan 8.270 nan 0.000 0.469 90 L N 0.634 121.893 121.223 0.059 0.000 2.217 90 L HA -0.028 4.313 4.340 0.001 0.000 0.211 90 L C 0.847 177.761 176.870 0.074 0.000 1.107 90 L CA 0.775 55.670 54.840 0.093 0.000 0.783 90 L CB 0.108 42.186 42.059 0.032 0.000 0.919 90 L HN 0.108 nan 8.230 nan 0.000 0.442 103 G N 1.334 110.156 108.800 0.036 0.000 2.408 103 G HA2 -0.182 3.779 3.960 0.001 0.000 0.215 103 G HA3 -0.182 3.779 3.960 0.001 0.000 0.215 103 G C 1.176 176.131 174.900 0.093 0.000 1.156 103 G CA 0.975 46.084 45.100 0.015 0.000 0.793 103 G HN 0.006 nan 8.290 nan 0.000 0.535 104 D N -0.013 120.453 120.400 0.110 0.000 2.178 104 D HA -0.073 4.567 4.640 0.001 0.000 0.202 104 D C 1.911 178.314 176.300 0.172 0.000 0.974 104 D CA 0.342 54.416 54.000 0.124 0.000 0.841 104 D CB -0.186 40.684 40.800 0.118 0.000 0.953 104 D HN 0.267 nan 8.370 nan 0.000 0.478 105 F N 1.441 121.445 119.950 0.089 0.000 2.134 105 F HA -0.166 4.362 4.527 0.001 0.000 0.299 105 F C 2.319 178.145 175.800 0.044 0.000 1.097 105 F CA 1.551 59.612 58.000 0.101 0.000 1.264 105 F CB -0.354 38.741 39.000 0.159 0.000 1.001 105 F HN 0.084 nan 8.300 nan 0.000 0.479 106 H N -0.616 118.367 119.070 -0.145 0.000 2.353 106 H HA -0.208 4.349 4.556 0.001 0.000 0.300 106 H C 2.259 177.268 175.328 -0.532 0.000 1.090 106 H CA 1.755 57.570 56.048 -0.389 0.000 1.327 106 H CB -0.202 29.441 29.762 -0.199 0.000 1.383 106 H HN 0.420 nan 8.280 nan 0.000 0.508 107 Q N 0.556 120.303 119.800 -0.089 0.000 2.084 107 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 107 Q C 2.420 178.384 176.000 -0.059 0.000 0.978 107 Q CA 1.350 57.148 55.803 -0.009 0.000 0.844 107 Q CB -0.014 28.764 28.738 0.067 0.000 0.898 107 Q HN 0.402 nan 8.270 nan 0.000 0.426 108 A N 0.898 123.656 122.820 -0.104 0.000 1.877 108 A HA -0.152 4.169 4.320 0.001 0.000 0.216 108 A C 1.963 179.416 177.584 -0.217 0.000 1.186 108 A CA 1.285 53.255 52.037 -0.111 0.000 0.620 108 A CB -0.580 18.385 19.000 -0.059 0.000 0.822 108 A HN 0.484 nan 8.150 nan 0.000 0.443 109 I N -0.180 120.133 120.570 -0.430 0.000 2.361 109 I HA -0.215 3.956 4.170 0.001 0.000 0.251 109 I C 2.140 178.098 176.117 -0.264 0.000 1.133 109 I CA 1.517 62.534 61.300 -0.472 0.000 1.413 109 I CB -1.821 35.724 38.000 -0.758 0.000 1.073 109 I HN 0.496 nan 8.210 nan 0.000 0.424 110 H N 0.171 119.128 119.070 -0.189 0.000 2.326 110 H HA -0.115 4.442 4.556 0.001 0.000 0.301 110 H C 2.230 177.508 175.328 -0.082 0.000 1.081 110 H CA 1.789 57.768 56.048 -0.115 0.000 1.334 110 H CB 0.097 29.825 29.762 -0.057 0.000 1.385 110 H HN 0.236 nan 8.280 nan 0.000 0.504 111 T N 1.241 115.831 114.554 0.061 0.000 2.720 111 T HA -0.167 4.184 4.350 0.001 0.000 0.268 111 T C 2.003 176.697 174.700 -0.011 0.000 1.037 111 T CA 1.105 63.222 62.100 0.028 0.000 1.144 111 T CB -0.373 68.505 68.868 0.015 0.000 0.864 111 T HN 0.082 nan 8.240 nan 0.000 0.444 112 L N 0.744 121.927 121.223 -0.066 0.000 2.042 112 L HA 0.020 4.360 4.340 0.001 0.000 0.210 112 L C 2.199 179.007 176.870 -0.103 0.000 1.076 112 L CA 1.503 56.279 54.840 -0.107 0.000 0.749 112 L CB -0.634 41.321 42.059 -0.173 0.000 0.893 112 L HN 0.257 nan 8.230 nan 0.000 0.432 113 L N -1.518 119.636 121.223 -0.116 0.000 2.083 113 L HA -0.236 4.105 4.340 0.001 0.000 0.209 113 L C 2.405 179.257 176.870 -0.030 0.000 1.083 113 L CA 1.087 55.825 54.840 -0.171 0.000 0.752 113 L CB -0.418 41.520 42.059 -0.202 0.000 0.899 113 L HN 0.304 nan 8.230 nan 0.000 0.433 114 L N -1.039 120.200 121.223 0.027 0.000 2.141 114 L HA -0.201 4.140 4.340 0.001 0.000 0.209 114 L C 2.591 179.511 176.870 0.083 0.000 1.094 114 L CA 1.093 55.980 54.840 0.079 0.000 0.763 114 L CB -0.402 41.703 42.059 0.076 0.000 0.908 114 L HN 0.359 nan 8.230 nan 0.000 0.437 115 Q N -0.539 119.295 119.800 0.056 0.000 2.020 115 Q HA -0.151 4.190 4.340 0.001 0.000 0.198 115 Q C 2.372 178.432 176.000 0.099 0.000 0.974 115 Q CA 1.376 57.223 55.803 0.072 0.000 0.829 115 Q CB -0.218 28.530 28.738 0.017 0.000 0.894 115 Q HN 0.284 nan 8.270 nan 0.000 0.433 116 V N 1.306 121.264 119.914 0.074 0.000 2.324 116 V HA -0.331 3.789 4.120 0.001 0.000 0.250 116 V C 2.248 178.445 176.094 0.171 0.000 1.060 116 V CA 1.962 64.358 62.300 0.160 0.000 1.042 116 V CB -1.065 30.796 31.823 0.062 0.000 0.650 116 V HN 0.424 nan 8.190 nan 0.000 0.450 117 A N -0.036 122.843 122.820 0.098 0.000 1.855 117 A HA -0.055 4.266 4.320 0.001 0.000 0.215 117 A C 2.450 179.770 177.584 -0.441 0.000 1.191 117 A CA 1.938 53.871 52.037 -0.174 0.000 0.613 117 A CB -0.908 18.064 19.000 -0.047 0.000 0.829 117 A HN 0.579 nan 8.150 nan 0.000 0.442 118 A N -1.345 121.430 122.820 -0.076 0.000 1.978 118 A HA -0.084 4.237 4.320 0.001 0.000 0.220 118 A C 2.026 179.638 177.584 0.048 0.000 1.170 118 A CA 1.685 53.765 52.037 0.072 0.000 0.636 118 A CB -0.701 18.394 19.000 0.159 0.000 0.810 118 A HN 0.650 nan 8.150 nan 0.000 0.448 119 F N 0.801 120.695 119.950 -0.092 0.000 2.060 119 F HA -0.029 4.498 4.527 0.001 0.000 0.295 119 F C 2.593 178.277 175.800 -0.195 0.000 1.120 119 F CA 1.348 59.250 58.000 -0.164 0.000 1.205 119 F CB -0.590 38.221 39.000 -0.315 0.000 0.986 119 F HN 0.245 nan 8.300 nan 0.000 0.470 120 A N -0.362 122.406 122.820 -0.086 0.000 1.917 120 A HA -0.251 4.069 4.320 0.001 0.000 0.219 120 A C 2.061 179.583 177.584 -0.102 0.000 1.182 120 A CA 1.935 53.898 52.037 -0.124 0.000 0.633 120 A CB -1.568 17.394 19.000 -0.064 0.000 0.819 120 A HN 0.561 nan 8.150 nan 0.000 0.448 121 Y N 0.048 120.319 120.300 -0.049 0.000 2.224 121 Y HA -0.199 4.351 4.550 0.001 0.000 0.289 121 Y C 2.654 178.495 175.900 -0.098 0.000 1.146 121 Y CA 1.125 59.194 58.100 -0.053 0.000 1.182 121 Y CB -1.018 37.431 38.460 -0.019 0.000 0.983 121 Y HN 0.477 nan 8.280 nan 0.000 0.524 122 Q N -0.647 119.141 119.800 -0.020 0.000 2.046 122 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 122 Q C 2.152 178.046 176.000 -0.176 0.000 0.975 122 Q CA 1.331 57.062 55.803 -0.119 0.000 0.836 122 Q CB -0.202 28.407 28.738 -0.215 0.000 0.896 122 Q HN 0.320 nan 8.270 nan 0.000 0.428 123 I N 1.378 121.761 120.570 -0.311 0.000 2.194 123 I HA -0.284 3.887 4.170 0.001 0.000 0.246 123 I C 2.031 178.105 176.117 -0.071 0.000 1.093 123 I CA 1.616 62.779 61.300 -0.229 0.000 1.355 123 I CB -1.152 36.695 38.000 -0.254 0.000 1.046 123 I HN 0.323 nan 8.210 nan 0.000 0.413 124 E N 0.560 120.743 120.200 -0.027 0.000 2.058 124 E HA -0.246 4.104 4.350 0.001 0.000 0.194 124 E C 2.069 178.678 176.600 0.015 0.000 0.997 124 E CA 1.387 57.801 56.400 0.024 0.000 0.801 124 E CB -0.099 29.642 29.700 0.068 0.000 0.746 124 E HN 0.556 nan 8.360 nan 0.000 0.450 125 E N 0.278 120.478 120.200 -0.000 0.000 2.204 125 E HA -0.177 4.174 4.350 0.001 0.000 0.194 125 E C 1.966 178.561 176.600 -0.008 0.000 0.989 125 E CA 0.365 56.761 56.400 -0.007 0.000 0.824 125 E CB 0.057 29.750 29.700 -0.012 0.000 0.756 125 E HN 0.076 nan 8.360 nan 0.000 0.477 126 L N 0.361 121.577 121.223 -0.012 0.000 2.072 126 L HA -0.112 4.228 4.340 0.001 0.000 0.205 126 L C 2.020 178.912 176.870 0.036 0.000 1.079 126 L CA 1.578 56.419 54.840 0.001 0.000 0.752 126 L CB -0.190 41.865 42.059 -0.007 0.000 0.906 126 L HN 0.159 nan 8.230 nan 0.000 0.436 127 M N -1.351 118.291 119.600 0.070 0.000 2.086 127 M HA -0.238 4.243 4.480 0.001 0.000 0.261 127 M C 2.099 178.438 176.300 0.064 0.000 1.067 127 M CA 1.531 56.919 55.300 0.146 0.000 1.116 127 M CB -0.496 32.194 32.600 0.149 0.000 1.348 127 M HN 0.171 nan 8.290 nan 0.000 0.407 128 I N 0.413 121.001 120.570 0.030 0.000 2.264 128 I HA -0.248 3.923 4.170 0.001 0.000 0.248 128 I C 2.488 178.585 176.117 -0.034 0.000 1.111 128 I CA 1.342 62.643 61.300 0.002 0.000 1.382 128 I CB -1.198 36.802 38.000 0.000 0.000 1.060 128 I HN 0.329 nan 8.210 nan 0.000 0.418 129 L N 0.658 121.859 121.223 -0.036 0.000 2.046 129 L HA -0.128 4.213 4.340 0.001 0.000 0.208 129 L C 1.815 178.620 176.870 -0.109 0.000 1.077 129 L CA 1.795 56.604 54.840 -0.052 0.000 0.747 129 L CB -0.497 41.543 42.059 -0.031 0.000 0.896 129 L HN 0.078 nan 8.230 nan 0.000 0.432 130 L N 0.265 121.382 121.223 -0.176 0.000 2.660 130 L HA 0.114 4.455 4.340 0.001 0.000 0.238 130 L C 0.750 177.240 176.870 -0.634 0.000 1.161 130 L CA 0.379 54.975 54.840 -0.406 0.000 0.937 130 L CB -1.484 40.282 42.059 -0.488 0.000 1.122 130 L HN 0.341 nan 8.230 nan 0.000 0.435 131 E N -1.400 118.618 120.200 -0.303 0.000 2.440 131 E HA -0.276 4.075 4.350 0.001 0.000 0.246 131 E C -0.776 175.760 176.600 -0.106 0.000 1.165 131 E CA 0.653 56.942 56.400 -0.185 0.000 0.726 131 E CB -1.395 28.215 29.700 -0.150 0.000 1.271 131 E HN 0.270 nan 8.360 nan 0.000 0.397 132 Y N -0.091 120.221 120.300 0.020 0.000 2.387 132 Y HA 0.397 4.947 4.550 0.001 0.000 0.330 132 Y C 1.017 176.927 175.900 0.017 0.000 1.133 132 Y CA -1.307 56.807 58.100 0.022 0.000 1.152 132 Y CB 1.039 39.515 38.460 0.027 0.000 1.215 132 Y HN -0.192 nan 8.280 nan 0.000 0.466 133 K N 4.182 124.697 120.400 0.193 0.000 2.312 133 K HA 0.311 4.632 4.320 0.001 0.000 0.287 133 K C -0.727 175.920 176.600 0.078 0.000 1.062 133 K CA -0.146 56.202 56.287 0.102 0.000 0.934 133 K CB 0.122 32.665 32.500 0.072 0.000 1.027 133 K HN 0.733 nan 8.250 nan 0.000 0.478 134 I N 7.824 128.433 120.570 0.063 0.000 2.471 134 I HA 0.079 4.249 4.170 0.001 0.000 0.286 134 I C -1.480 174.657 176.117 0.033 0.000 1.079 134 I CA -1.719 59.610 61.300 0.049 0.000 1.398 134 I CB 0.737 38.763 38.000 0.044 0.000 1.403 134 I HN 0.479 nan 8.210 nan 0.000 0.530 135 P HA 0.182 nan 4.420 nan 0.000 0.272 135 P C -0.344 176.966 177.300 0.017 0.000 1.230 135 P CA -0.438 62.672 63.100 0.017 0.000 0.788 135 P CB 0.446 32.153 31.700 0.011 0.000 0.949 136 R N 1.875 122.383 120.500 0.012 0.000 2.438 136 R HA 0.151 4.492 4.340 0.001 0.000 0.287 136 R C 0.420 176.725 176.300 0.008 0.000 1.077 136 R CA -0.354 55.752 56.100 0.011 0.000 1.034 136 R CB -0.880 29.424 30.300 0.008 0.000 0.993 136 R HN 0.644 nan 8.270 nan 0.000 0.459 153 E N 0.781 121.005 120.200 0.040 0.000 2.118 153 E HA -0.256 4.094 4.350 0.001 0.000 0.195 153 E C 1.604 178.223 176.600 0.031 0.000 0.992 153 E CA 1.628 58.010 56.400 -0.030 0.000 0.804 153 E CB -0.088 29.614 29.700 0.004 0.000 0.741 153 E HN 0.278 nan 8.360 nan 0.000 0.458 154 K N 1.410 121.860 120.400 0.084 0.000 2.217 154 K HA -0.090 4.231 4.320 0.001 0.000 0.202 154 K C 1.751 178.457 176.600 0.177 0.000 1.051 154 K CA 0.903 57.291 56.287 0.168 0.000 0.952 154 K CB 0.236 32.826 32.500 0.150 0.000 0.736 154 K HN -0.067 nan 8.250 nan 0.000 0.453 155 K N 0.228 120.671 120.400 0.071 0.000 2.001 155 K HA -0.070 4.250 4.320 0.001 0.000 0.208 155 K C 1.996 178.643 176.600 0.078 0.000 1.048 155 K CA 1.464 57.778 56.287 0.045 0.000 0.932 155 K CB -0.184 32.295 32.500 -0.035 0.000 0.715 155 K HN 0.079 nan 8.250 nan 0.000 0.437 156 L N 0.043 121.198 121.223 -0.114 0.000 2.017 156 L HA -0.192 4.149 4.340 0.001 0.000 0.208 156 L C 2.512 179.441 176.870 0.099 0.000 1.073 156 L CA 1.308 56.105 54.840 -0.072 0.000 0.745 156 L CB -0.563 41.380 42.059 -0.192 0.000 0.894 156 L HN 0.457 nan 8.230 nan 0.000 0.432 157 W N 1.196 122.462 121.300 -0.056 0.000 2.335 157 W HA -0.206 4.454 4.660 0.001 0.000 0.311 157 W C 2.157 178.663 176.519 -0.022 0.000 1.213 157 W CA 1.476 58.803 57.345 -0.029 0.000 1.274 157 W CB -0.260 29.189 29.460 -0.018 0.000 1.148 157 W HN 0.239 nan 8.180 nan 0.000 0.498 158 G N 1.271 110.057 108.800 -0.025 0.000 2.476 158 G HA2 -0.364 3.597 3.960 0.001 0.000 0.218 158 G HA3 -0.364 3.597 3.960 0.001 0.000 0.218 158 G C 1.301 175.895 174.900 -0.510 0.000 1.164 158 G CA 1.303 46.264 45.100 -0.233 0.000 0.768 158 G HN 0.301 nan 8.290 nan 0.000 0.560 159 L N 0.786 121.813 121.223 -0.326 0.000 2.017 159 L HA 0.028 4.369 4.340 0.001 0.000 0.208 159 L C 2.630 179.339 176.870 -0.268 0.000 1.073 159 L CA 2.622 57.299 54.840 -0.271 0.000 0.745 159 L CB -0.653 41.424 42.059 0.031 0.000 0.894 159 L HN 0.197 nan 8.230 nan 0.000 0.432 160 K N -0.554 119.687 120.400 -0.266 0.000 2.032 160 K HA -0.129 4.192 4.320 0.001 0.000 0.209 160 K C 1.881 178.236 176.600 -0.408 0.000 1.048 160 K CA 2.222 58.333 56.287 -0.293 0.000 0.927 160 K CB -0.813 31.529 32.500 -0.264 0.000 0.712 160 K HN 0.288 nan 8.250 nan 0.000 0.441 161 V N 1.033 120.560 119.914 -0.645 0.000 2.343 161 V HA -0.216 3.905 4.120 0.001 0.000 0.247 161 V C 2.332 178.253 176.094 -0.289 0.000 1.051 161 V CA 1.725 63.731 62.300 -0.491 0.000 1.036 161 V CB -0.415 31.047 31.823 -0.603 0.000 0.654 161 V HN 0.276 nan 8.190 nan 0.000 0.451 162 L N -0.541 120.478 121.223 -0.340 0.000 2.046 162 L HA -0.234 4.107 4.340 0.001 0.000 0.208 162 L C 2.726 179.447 176.870 -0.248 0.000 1.077 162 L CA 1.694 56.352 54.840 -0.303 0.000 0.747 162 L CB -0.649 41.221 42.059 -0.315 0.000 0.896 162 L HN 0.387 nan 8.230 nan 0.000 0.432 163 Q N -0.409 119.268 119.800 -0.204 0.000 2.084 163 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 163 Q C 2.135 178.068 176.000 -0.111 0.000 0.978 163 Q CA 1.138 56.855 55.803 -0.143 0.000 0.844 163 Q CB -0.089 28.583 28.738 -0.111 0.000 0.898 163 Q HN 0.397 nan 8.270 nan 0.000 0.426 164 E N 0.786 120.943 120.200 -0.071 0.000 2.118 164 E HA -0.170 4.180 4.350 0.001 0.000 0.195 164 E C 1.949 178.584 176.600 0.059 0.000 0.992 164 E CA 0.684 57.131 56.400 0.079 0.000 0.804 164 E CB -0.197 29.623 29.700 0.199 0.000 0.741 164 E HN 0.197 nan 8.360 nan 0.000 0.458 165 L N 0.912 121.939 121.223 -0.327 0.000 2.093 165 L HA -0.067 4.274 4.340 0.001 0.000 0.208 165 L C 2.084 178.710 176.870 -0.406 0.000 1.085 165 L CA 1.494 55.816 54.840 -0.863 0.000 0.755 165 L CB -0.633 40.807 42.059 -1.032 0.000 0.904 165 L HN -0.086 nan 8.230 nan 0.000 0.435 166 S N -0.677 114.871 115.700 -0.254 0.000 2.356 166 S HA -0.220 4.251 4.470 0.001 0.000 0.223 166 S C 1.814 176.341 174.600 -0.121 0.000 1.032 166 S CA 1.405 59.501 58.200 -0.173 0.000 1.005 166 S CB -0.259 62.856 63.200 -0.141 0.000 0.867 166 S HN 0.575 nan 8.310 nan 0.000 0.449 167 Q N -0.730 119.011 119.800 -0.099 0.000 2.124 167 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 167 Q C 1.826 177.749 176.000 -0.128 0.000 0.977 167 Q CA 1.301 57.038 55.803 -0.112 0.000 0.850 167 Q CB -0.203 28.473 28.738 -0.103 0.000 0.901 167 Q HN 0.632 nan 8.270 nan 0.000 0.429 168 W N 0.802 122.024 121.300 -0.130 0.000 2.467 168 W HA -0.138 4.522 4.660 0.001 0.000 0.275 168 W C 2.502 178.984 176.519 -0.063 0.000 1.239 168 W CA 1.772 59.069 57.345 -0.080 0.000 1.266 168 W CB 0.116 29.531 29.460 -0.075 0.000 1.112 168 W HN 0.233 nan 8.180 nan 0.000 0.576 169 T N -3.299 111.313 114.554 0.097 0.000 2.915 169 T HA -0.154 4.197 4.350 0.001 0.000 0.269 169 T C 1.628 176.347 174.700 0.032 0.000 1.071 169 T CA 1.402 63.528 62.100 0.044 0.000 1.132 169 T CB -0.875 67.947 68.868 -0.077 0.000 0.878 169 T HN -0.044 nan 8.240 nan 0.000 0.479 170 V N 1.688 121.579 119.914 -0.038 0.000 2.283 170 V HA -0.058 4.063 4.120 0.001 0.000 0.243 170 V C 2.933 178.929 176.094 -0.163 0.000 1.039 170 V CA 1.968 64.224 62.300 -0.072 0.000 1.016 170 V CB -0.772 30.954 31.823 -0.161 0.000 0.650 170 V HN 0.421 nan 8.190 nan 0.000 0.449 171 R N 0.562 120.882 120.500 -0.300 0.000 2.083 171 R HA -0.173 4.168 4.340 0.001 0.000 0.237 171 R C 2.471 178.741 176.300 -0.050 0.000 1.137 171 R CA 2.167 58.032 56.100 -0.393 0.000 0.951 171 R CB -0.554 29.265 30.300 -0.803 0.000 0.851 171 R HN 0.493 nan 8.270 nan 0.000 0.434 172 S N 0.387 116.201 115.700 0.189 0.000 2.359 172 S HA -0.145 4.326 4.470 0.001 0.000 0.224 172 S C 1.884 176.661 174.600 0.294 0.000 1.035 172 S CA 1.638 60.069 58.200 0.385 0.000 1.018 172 S CB -0.307 63.144 63.200 0.418 0.000 0.876 172 S HN 0.322 nan 8.310 nan 0.000 0.448 173 I N 0.821 121.540 120.570 0.247 0.000 2.335 173 I HA -0.239 3.932 4.170 0.001 0.000 0.251 173 I C 2.229 178.496 176.117 0.251 0.000 1.129 173 I CA 1.307 62.748 61.300 0.235 0.000 1.402 173 I CB -0.392 37.728 38.000 0.199 0.000 1.069 173 I HN 0.295 nan 8.210 nan 0.000 0.424 174 H N 0.224 119.330 119.070 0.060 0.000 2.372 174 H HA -0.086 4.470 4.556 0.001 0.000 0.301 174 H C 1.839 177.218 175.328 0.086 0.000 1.065 174 H CA 1.156 57.234 56.048 0.050 0.000 1.364 174 H CB -0.403 29.355 29.762 -0.007 0.000 1.406 174 H HN 0.219 nan 8.280 nan 0.000 0.521 175 D N 0.152 120.684 120.400 0.221 0.000 2.178 175 D HA -0.090 4.550 4.640 0.001 0.000 0.201 175 D C 2.076 178.515 176.300 0.231 0.000 0.980 175 D CA 0.618 54.724 54.000 0.176 0.000 0.842 175 D CB -0.195 40.703 40.800 0.164 0.000 0.948 175 D HN 0.298 nan 8.370 nan 0.000 0.472 176 L N 0.055 121.409 121.223 0.218 0.000 2.240 176 L HA -0.003 4.338 4.340 0.001 0.000 0.211 176 L C 2.424 179.387 176.870 0.154 0.000 1.106 176 L CA 0.681 55.630 54.840 0.181 0.000 0.793 176 L CB -0.047 42.115 42.059 0.171 0.000 0.927 176 L HN -0.087 nan 8.230 nan 0.000 0.446 177 R N -0.641 119.951 120.500 0.153 0.000 2.073 177 R HA -0.147 4.193 4.340 0.001 0.000 0.229 177 R C 2.252 178.643 176.300 0.151 0.000 1.120 177 R CA 1.439 57.606 56.100 0.112 0.000 0.967 177 R CB -0.465 29.874 30.300 0.065 0.000 0.862 177 R HN 0.181 nan 8.270 nan 0.000 0.436 178 F N 1.511 121.489 119.950 0.047 0.000 2.216 178 F HA -0.142 4.386 4.527 0.001 0.000 0.300 178 F C 1.804 177.640 175.800 0.059 0.000 1.085 178 F CA 1.344 59.371 58.000 0.046 0.000 1.326 178 F CB 0.023 39.029 39.000 0.010 0.000 1.027 178 F HN -0.099 nan 8.300 nan 0.000 0.497 179 I N -0.247 120.453 120.570 0.216 0.000 2.277 179 I HA -0.238 3.933 4.170 0.001 0.000 0.243 179 I C 2.675 178.829 176.117 0.062 0.000 1.094 179 I CA 1.174 62.553 61.300 0.131 0.000 1.393 179 I CB -0.728 37.383 38.000 0.186 0.000 1.078 179 I HN 0.251 nan 8.210 nan 0.000 0.417 180 S N 0.788 116.516 115.700 0.047 0.000 2.348 180 S HA -0.164 4.307 4.470 0.001 0.000 0.221 180 S C 1.796 176.390 174.600 -0.009 0.000 1.033 180 S CA 1.301 59.501 58.200 -0.000 0.000 1.010 180 S CB -0.852 62.340 63.200 -0.014 0.000 0.891 180 S HN 0.477 nan 8.310 nan 0.000 0.442 181 S N 0.301 115.996 115.700 -0.008 0.000 2.677 181 S HA 0.279 4.750 4.470 0.001 0.000 0.246 181 S C 0.934 175.495 174.600 -0.066 0.000 1.005 181 S CA -0.167 58.017 58.200 -0.027 0.000 1.062 181 S CB -0.382 62.810 63.200 -0.013 0.000 0.778 181 S HN 0.631 nan 8.310 nan 0.000 0.461 182 H N 2.120 121.060 119.070 -0.217 0.000 2.294 182 H HA 0.163 4.719 4.556 0.001 0.000 0.306 182 H C 2.119 177.325 175.328 -0.203 0.000 1.065 182 H CA 1.849 57.687 56.048 -0.351 0.000 1.343 182 H CB -0.213 29.275 29.762 -0.458 0.000 1.396 182 H HN 0.357 nan 8.280 nan 0.000 0.506 183 Q N -0.679 118.959 119.800 -0.270 0.000 2.226 183 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 183 Q C 1.667 177.559 176.000 -0.180 0.000 0.975 183 Q CA 2.007 57.655 55.803 -0.258 0.000 0.866 183 Q CB 0.185 28.855 28.738 -0.113 0.000 0.915 183 Q HN 0.712 nan 8.270 nan 0.000 0.440 184 T N -5.396 109.083 114.554 -0.124 0.000 3.000 184 T HA 0.241 4.592 4.350 0.001 0.000 0.248 184 T C 1.295 175.950 174.700 -0.075 0.000 1.034 184 T CA 0.536 62.588 62.100 -0.080 0.000 1.060 184 T CB 0.474 69.320 68.868 -0.037 0.000 0.983 184 T HN 0.308 nan 8.240 nan 0.000 0.482 185 G N 1.781 110.530 108.800 -0.085 0.000 2.305 185 G HA2 -0.253 3.708 3.960 0.001 0.000 0.287 185 G HA3 -0.253 3.708 3.960 0.001 0.000 0.287 185 G C 0.666 175.548 174.900 -0.029 0.000 1.036 185 G CA 0.673 45.737 45.100 -0.058 0.000 0.887 185 G HN 0.598 nan 8.290 nan 0.000 0.505 186 I N 0.223 120.780 120.570 -0.021 0.000 2.206 186 I HA 0.009 4.180 4.170 0.001 0.000 0.239 186 I C 0.278 176.395 176.117 -0.001 0.000 1.078 186 I CA 0.552 61.847 61.300 -0.008 0.000 1.367 186 I CB -1.268 36.731 38.000 -0.002 0.000 1.078 186 I HN 0.236 nan 8.210 nan 0.000 0.413 187 P HA 0.000 nan 4.420 nan 0.000 0.216 187 P CA 0.000 63.103 63.100 0.006 0.000 0.800 187 P CB 0.000 31.705 31.700 0.008 0.000 0.726