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 3d0t_1_B DATA FIRST_RESID 105 DATA SEQUENCE GSEESLKHAT RIIDEVVSKF LDDLGNAKSH LMSLYSACSX XXXXXXXDQK DATA SEQUENCE FQSIVIGCAL EDQKKIKRRL ETLLRNIDNS DKAIK 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 105 G C 0.000 174.911 174.900 0.018 0.000 0.946 105 G CA 0.000 45.108 45.100 0.013 0.000 0.502 106 S N 1.017 116.726 115.700 0.014 0.000 2.515 106 S HA 0.043 4.513 4.470 0.000 0.000 0.231 106 S C 1.757 176.368 174.600 0.017 0.000 0.987 106 S CA 1.640 59.849 58.200 0.015 0.000 0.936 106 S CB 0.321 63.527 63.200 0.010 0.000 0.766 106 S HN 0.472 nan 8.310 nan 0.000 0.528 107 E N 2.235 122.445 120.200 0.017 0.000 2.060 107 E HA -0.063 4.287 4.350 0.000 0.000 0.189 107 E C 2.037 178.652 176.600 0.026 0.000 0.974 107 E CA 0.942 57.353 56.400 0.018 0.000 0.808 107 E CB -0.295 29.412 29.700 0.013 0.000 0.768 107 E HN 0.288 nan 8.360 nan 0.000 0.453 108 E N 0.248 120.465 120.200 0.028 0.000 2.077 108 E HA -0.123 4.227 4.350 0.000 0.000 0.193 108 E C 1.978 178.621 176.600 0.072 0.000 0.989 108 E CA 1.283 57.705 56.400 0.036 0.000 0.800 108 E CB -0.136 29.578 29.700 0.024 0.000 0.746 108 E HN 0.217 nan 8.360 nan 0.000 0.452 109 S N 1.260 117.000 115.700 0.067 0.000 2.382 109 S HA -0.119 4.351 4.470 0.000 0.000 0.228 109 S C 1.794 176.432 174.600 0.063 0.000 1.027 109 S CA 0.752 58.998 58.200 0.077 0.000 0.991 109 S CB -0.209 63.016 63.200 0.041 0.000 0.823 109 S HN 0.298 nan 8.310 nan 0.000 0.469 110 L N 1.798 123.048 121.223 0.045 0.000 2.072 110 L HA 0.026 4.366 4.340 0.000 0.000 0.205 110 L C 1.833 178.731 176.870 0.047 0.000 1.079 110 L CA 1.830 56.690 54.840 0.033 0.000 0.752 110 L CB -0.790 41.282 42.059 0.022 0.000 0.906 110 L HN 0.248 nan 8.230 nan 0.000 0.436 111 K N -1.176 119.260 120.400 0.059 0.000 2.057 111 K HA -0.220 4.100 4.320 0.000 0.000 0.206 111 K C 2.026 178.693 176.600 0.111 0.000 1.050 111 K CA 1.464 57.788 56.287 0.062 0.000 0.935 111 K CB -0.292 32.234 32.500 0.043 0.000 0.715 111 K HN 0.532 nan 8.250 nan 0.000 0.439 112 H N 0.151 119.222 119.070 0.002 0.000 2.293 112 H HA -0.087 4.469 4.556 0.000 0.000 0.300 112 H C 2.053 177.382 175.328 0.003 0.000 1.082 112 H CA 1.099 57.148 56.048 0.002 0.000 1.308 112 H CB 0.146 29.909 29.762 0.002 0.000 1.375 112 H HN 0.233 nan 8.280 nan 0.000 0.495 113 A N -0.132 122.701 122.820 0.022 0.000 1.940 113 A HA -0.176 4.144 4.320 0.000 0.000 0.219 113 A C 2.438 180.019 177.584 -0.006 0.000 1.176 113 A CA 2.088 54.089 52.037 -0.060 0.000 0.631 113 A CB -0.938 18.033 19.000 -0.049 0.000 0.814 113 A HN 0.518 nan 8.150 nan 0.000 0.446 114 T N -1.139 113.431 114.554 0.028 0.000 2.857 114 T HA -0.088 4.262 4.350 0.000 0.000 0.266 114 T C 2.037 176.761 174.700 0.039 0.000 1.048 114 T CA 1.304 63.420 62.100 0.028 0.000 1.139 114 T CB -0.179 68.707 68.868 0.030 0.000 0.874 114 T HN 0.578 nan 8.240 nan 0.000 0.455 115 R N 0.595 121.135 120.500 0.067 0.000 2.073 115 R HA -0.014 4.326 4.340 0.000 0.000 0.234 115 R C 2.324 178.663 176.300 0.065 0.000 1.134 115 R CA 1.331 57.476 56.100 0.074 0.000 0.952 115 R CB -0.393 29.976 30.300 0.116 0.000 0.850 115 R HN 0.367 nan 8.270 nan 0.000 0.433 116 I N 0.566 121.175 120.570 0.065 0.000 2.142 116 I HA -0.319 3.851 4.170 0.000 0.000 0.240 116 I C 2.333 178.462 176.117 0.020 0.000 1.078 116 I CA 1.391 62.712 61.300 0.035 0.000 1.343 116 I CB -0.280 37.714 38.000 -0.011 0.000 1.046 116 I HN 0.227 nan 8.210 nan 0.000 0.405 117 I N 0.698 121.274 120.570 0.011 0.000 2.127 117 I HA -0.349 3.821 4.170 0.000 0.000 0.241 117 I C 2.168 178.299 176.117 0.023 0.000 1.075 117 I CA 1.575 62.881 61.300 0.010 0.000 1.334 117 I CB -0.569 37.434 38.000 0.004 0.000 1.040 117 I HN 0.239 nan 8.210 nan 0.000 0.405 118 D N 0.700 121.117 120.400 0.028 0.000 2.149 118 D HA -0.221 4.419 4.640 0.000 0.000 0.194 118 D C 2.116 178.440 176.300 0.039 0.000 1.001 118 D CA 1.351 55.371 54.000 0.033 0.000 0.849 118 D CB -0.229 40.590 40.800 0.031 0.000 0.939 118 D HN 0.425 nan 8.370 nan 0.000 0.449 119 E N -0.238 119.984 120.200 0.038 0.000 2.110 119 E HA -0.107 4.243 4.350 0.000 0.000 0.193 119 E C 2.247 178.875 176.600 0.047 0.000 0.988 119 E CA 0.467 56.891 56.400 0.039 0.000 0.804 119 E CB 0.156 29.879 29.700 0.037 0.000 0.745 119 E HN 0.082 nan 8.360 nan 0.000 0.458 120 V N 0.612 120.552 119.914 0.044 0.000 2.295 120 V HA -0.234 3.886 4.120 0.000 0.000 0.246 120 V C 2.274 178.422 176.094 0.090 0.000 1.049 120 V CA 1.342 63.673 62.300 0.052 0.000 1.024 120 V CB -0.284 31.554 31.823 0.025 0.000 0.648 120 V HN 0.148 nan 8.190 nan 0.000 0.447 121 V N -0.447 119.518 119.914 0.086 0.000 2.343 121 V HA -0.247 3.873 4.120 0.000 0.000 0.247 121 V C 2.659 178.842 176.094 0.150 0.000 1.051 121 V CA 2.305 64.688 62.300 0.137 0.000 1.036 121 V CB -0.705 31.175 31.823 0.095 0.000 0.654 121 V HN 0.619 nan 8.190 nan 0.000 0.451 122 S N -0.698 115.053 115.700 0.086 0.000 2.382 122 S HA -0.251 4.219 4.470 0.000 0.000 0.228 122 S C 2.186 176.814 174.600 0.046 0.000 1.027 122 S CA 1.731 59.962 58.200 0.052 0.000 0.991 122 S CB -0.264 62.958 63.200 0.035 0.000 0.823 122 S HN 0.495 nan 8.310 nan 0.000 0.469 123 K N -0.204 120.238 120.400 0.070 0.000 2.103 123 K HA -0.066 4.254 4.320 0.000 0.000 0.204 123 K C 1.906 178.556 176.600 0.084 0.000 1.052 123 K CA 1.123 57.447 56.287 0.062 0.000 0.945 123 K CB -0.508 32.033 32.500 0.070 0.000 0.722 123 K HN 0.515 nan 8.250 nan 0.000 0.443 124 F N 1.888 121.838 119.950 0.001 0.000 2.171 124 F HA -0.131 4.396 4.527 0.000 0.000 0.300 124 F C 1.745 177.544 175.800 -0.001 0.000 1.090 124 F CA 1.160 59.160 58.000 -0.000 0.000 1.293 124 F CB -0.223 38.776 39.000 -0.001 0.000 1.013 124 F HN -0.068 nan 8.300 nan 0.000 0.486 125 L N -0.357 120.722 121.223 -0.241 0.000 2.217 125 L HA -0.124 4.216 4.340 0.000 0.000 0.211 125 L C 1.916 178.648 176.870 -0.230 0.000 1.107 125 L CA 0.889 55.539 54.840 -0.318 0.000 0.783 125 L CB -0.719 41.269 42.059 -0.118 0.000 0.919 125 L HN 0.012 nan 8.230 nan 0.000 0.442 126 D N 0.079 120.397 120.400 -0.137 0.000 2.149 126 D HA -0.151 4.489 4.640 0.000 0.000 0.201 126 D C 1.750 177.981 176.300 -0.114 0.000 0.972 126 D CA 1.010 54.954 54.000 -0.093 0.000 0.835 126 D CB -0.053 40.720 40.800 -0.046 0.000 0.966 126 D HN 0.218 nan 8.370 nan 0.000 0.476 127 D N 0.287 120.605 120.400 -0.136 0.000 2.144 127 D HA -0.098 4.542 4.640 0.000 0.000 0.200 127 D C 2.193 178.387 176.300 -0.178 0.000 0.978 127 D CA 0.215 54.146 54.000 -0.115 0.000 0.833 127 D CB -0.268 40.498 40.800 -0.056 0.000 0.961 127 D HN 0.200 nan 8.370 nan 0.000 0.470 128 L N 0.545 121.561 121.223 -0.345 0.000 2.056 128 L HA -0.042 4.298 4.340 0.000 0.000 0.207 128 L C 2.225 178.989 176.870 -0.177 0.000 1.078 128 L CA 1.669 56.315 54.840 -0.323 0.000 0.749 128 L CB -0.464 41.286 42.059 -0.514 0.000 0.901 128 L HN 0.049 nan 8.230 nan 0.000 0.433 129 G N -0.314 108.392 108.800 -0.157 0.000 2.440 129 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 129 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 129 G C 1.459 176.322 174.900 -0.063 0.000 1.154 129 G CA 0.839 45.882 45.100 -0.096 0.000 0.767 129 G HN 0.457 nan 8.290 nan 0.000 0.552 130 N N 1.334 119.999 118.700 -0.059 0.000 2.188 130 N HA -0.040 4.700 4.740 0.000 0.000 0.184 130 N C 2.488 178.003 175.510 0.009 0.000 1.018 130 N CA 1.275 54.308 53.050 -0.028 0.000 0.858 130 N CB -0.215 38.256 38.487 -0.027 0.000 0.989 130 N HN 0.244 nan 8.380 nan 0.000 0.426 131 A N 1.362 124.175 122.820 -0.012 0.000 1.873 131 A HA -0.135 4.185 4.320 0.000 0.000 0.215 131 A C 2.241 179.821 177.584 -0.006 0.000 1.186 131 A CA 1.429 53.467 52.037 0.002 0.000 0.616 131 A CB -0.557 18.423 19.000 -0.033 0.000 0.823 131 A HN 0.387 nan 8.150 nan 0.000 0.442 132 K N 0.360 120.741 120.400 -0.033 0.000 2.025 132 K HA -0.151 4.169 4.320 0.000 0.000 0.207 132 K C 2.303 178.896 176.600 -0.011 0.000 1.049 132 K CA 1.873 58.137 56.287 -0.037 0.000 0.933 132 K CB -0.228 32.240 32.500 -0.053 0.000 0.714 132 K HN 0.590 nan 8.250 nan 0.000 0.438 133 S N -0.591 115.110 115.700 0.002 0.000 2.399 133 S HA -0.213 4.257 4.470 0.000 0.000 0.231 133 S C 1.978 176.618 174.600 0.066 0.000 1.022 133 S CA 1.263 59.473 58.200 0.016 0.000 0.983 133 S CB -0.649 62.549 63.200 -0.003 0.000 0.803 133 S HN 0.544 nan 8.310 nan 0.000 0.480 134 H N 0.682 119.721 119.070 -0.051 0.000 2.428 134 H HA 0.195 4.751 4.556 0.000 0.000 0.296 134 H C 1.910 177.189 175.328 -0.082 0.000 1.062 134 H CA 1.023 57.034 56.048 -0.061 0.000 1.350 134 H CB -0.031 29.693 29.762 -0.063 0.000 1.403 134 H HN 0.345 nan 8.280 nan 0.000 0.533 135 L N -0.087 121.136 121.223 -0.001 0.000 2.156 135 L HA -0.128 4.212 4.340 0.000 0.000 0.208 135 L C 2.469 179.330 176.870 -0.014 0.000 1.095 135 L CA 0.618 55.406 54.840 -0.087 0.000 0.770 135 L CB -0.124 41.879 42.059 -0.094 0.000 0.914 135 L HN 0.401 nan 8.230 nan 0.000 0.439 136 M N -0.739 118.876 119.600 0.024 0.000 2.319 136 M HA -0.131 4.349 4.480 0.000 0.000 0.265 136 M C 2.471 178.839 176.300 0.114 0.000 1.068 136 M CA 1.579 56.923 55.300 0.074 0.000 1.118 136 M CB -0.025 32.601 32.600 0.044 0.000 1.395 136 M HN 0.355 nan 8.290 nan 0.000 0.435 137 S N 0.168 115.921 115.700 0.088 0.000 2.395 137 S HA -0.015 4.455 4.470 0.000 0.000 0.225 137 S C 1.727 176.371 174.600 0.074 0.000 1.027 137 S CA 0.535 58.786 58.200 0.085 0.000 0.965 137 S CB -0.682 62.569 63.200 0.085 0.000 0.812 137 S HN 0.461 nan 8.310 nan 0.000 0.482 138 L N -0.512 120.708 121.223 -0.005 0.000 2.093 138 L HA -0.022 4.318 4.340 0.000 0.000 0.208 138 L C 2.661 179.562 176.870 0.051 0.000 1.085 138 L CA 1.680 56.405 54.840 -0.191 0.000 0.755 138 L CB -0.632 41.036 42.059 -0.653 0.000 0.904 138 L HN 0.323 nan 8.230 nan 0.000 0.435 139 Y N 1.022 121.304 120.300 -0.031 0.000 2.220 139 Y HA -0.241 4.309 4.550 0.000 0.000 0.291 139 Y C 2.952 178.889 175.900 0.062 0.000 1.129 139 Y CA 1.340 59.461 58.100 0.035 0.000 1.161 139 Y CB -0.226 38.237 38.460 0.005 0.000 0.997 139 Y HN 0.232 nan 8.280 nan 0.000 0.522 140 S N -0.015 115.734 115.700 0.081 0.000 2.442 140 S HA -0.148 4.322 4.470 0.000 0.000 0.236 140 S C 2.129 176.713 174.600 -0.027 0.000 1.007 140 S CA 0.763 58.960 58.200 -0.005 0.000 0.965 140 S CB -0.862 62.373 63.200 0.059 0.000 0.773 140 S HN 0.466 nan 8.310 nan 0.000 0.504 141 A N 0.477 123.322 122.820 0.042 0.000 2.015 141 A HA 0.047 4.367 4.320 0.000 0.000 0.219 141 A C 2.342 179.939 177.584 0.022 0.000 1.163 141 A CA 1.181 53.264 52.037 0.077 0.000 0.646 141 A CB -1.218 17.912 19.000 0.216 0.000 0.806 141 A HN 0.711 nan 8.150 nan 0.000 0.448 142 C N -0.368 118.913 119.300 -0.031 0.000 2.631 142 C HA 0.130 4.590 4.460 0.000 0.000 0.283 142 C C 2.160 177.055 174.990 -0.157 0.000 1.295 142 C CA 0.470 59.433 59.018 -0.091 0.000 1.697 142 C CB -1.119 26.558 27.740 -0.104 0.000 2.128 142 C HN 0.674 nan 8.230 nan 0.000 0.503 153 Q N 1.233 121.091 119.800 0.096 0.000 2.112 153 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 153 Q C 1.777 177.826 176.000 0.081 0.000 0.987 153 Q CA 2.065 57.912 55.803 0.073 0.000 0.858 153 Q CB -0.187 28.579 28.738 0.046 0.000 0.905 153 Q HN 0.307 nan 8.270 nan 0.000 0.420 154 K N -0.720 119.743 120.400 0.104 0.000 2.148 154 K HA -0.133 4.187 4.320 0.000 0.000 0.204 154 K C 1.780 178.463 176.600 0.138 0.000 1.050 154 K CA 0.951 57.300 56.287 0.102 0.000 0.942 154 K CB -0.143 32.422 32.500 0.108 0.000 0.724 154 K HN 0.219 nan 8.250 nan 0.000 0.446 155 F N 2.334 122.300 119.950 0.027 0.000 2.187 155 F HA -0.091 4.436 4.527 -0.000 0.000 0.295 155 F C 2.447 178.253 175.800 0.010 0.000 1.091 155 F CA 1.624 59.637 58.000 0.021 0.000 1.308 155 F CB -0.144 38.875 39.000 0.031 0.000 1.030 155 F HN 0.155 nan 8.300 nan 0.000 0.487 156 Q N -0.948 118.887 119.800 0.058 0.000 2.167 156 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 156 Q C 1.992 177.931 176.000 -0.102 0.000 0.970 156 Q CA 1.851 57.623 55.803 -0.052 0.000 0.855 156 Q CB -0.670 28.088 28.738 0.032 0.000 0.911 156 Q HN 0.235 nan 8.270 nan 0.000 0.438 157 S N 0.694 116.356 115.700 -0.063 0.000 2.402 157 S HA -0.003 4.467 4.470 0.000 0.000 0.229 157 S C 1.790 176.327 174.600 -0.104 0.000 1.021 157 S CA 0.960 59.123 58.200 -0.061 0.000 0.974 157 S CB -0.177 63.006 63.200 -0.028 0.000 0.800 157 S HN 0.374 nan 8.310 nan 0.000 0.484 158 I N 0.785 121.259 120.570 -0.160 0.000 2.202 158 I HA -0.122 4.048 4.170 0.000 0.000 0.242 158 I C 2.105 178.070 176.117 -0.253 0.000 1.091 158 I CA 0.846 62.025 61.300 -0.201 0.000 1.368 158 I CB -0.439 37.406 38.000 -0.258 0.000 1.058 158 I HN 0.135 nan 8.210 nan 0.000 0.410 159 V N 1.256 120.947 119.914 -0.372 0.000 2.332 159 V HA -0.274 3.847 4.120 0.000 0.000 0.248 159 V C 2.416 178.411 176.094 -0.166 0.000 1.055 159 V CA 1.453 63.566 62.300 -0.311 0.000 1.038 159 V CB -0.538 31.079 31.823 -0.344 0.000 0.651 159 V HN 0.311 nan 8.190 nan 0.000 0.450 160 I N 1.319 121.810 120.570 -0.131 0.000 2.264 160 I HA -0.152 4.018 4.170 0.000 0.000 0.248 160 I C 2.430 178.504 176.117 -0.071 0.000 1.111 160 I CA 2.014 63.264 61.300 -0.083 0.000 1.382 160 I CB -1.803 36.159 38.000 -0.064 0.000 1.060 160 I HN 0.430 nan 8.210 nan 0.000 0.418 161 G N -0.047 108.707 108.800 -0.077 0.000 3.061 161 G HA2 -0.006 3.954 3.960 0.000 0.000 0.208 161 G HA3 -0.006 3.954 3.960 0.000 0.000 0.208 161 G C 0.415 175.280 174.900 -0.059 0.000 1.175 161 G CA -0.105 44.959 45.100 -0.060 0.000 0.812 161 G HN 0.322 nan 8.290 nan 0.000 0.523 162 C N 0.301 119.560 119.300 -0.069 0.000 2.365 162 C HA 0.781 5.241 4.460 0.000 0.000 0.349 162 C C 1.040 176.003 174.990 -0.044 0.000 1.191 162 C CA -0.976 58.006 59.018 -0.059 0.000 2.114 162 C CB 0.987 28.681 27.740 -0.077 0.000 2.367 162 C HN 0.554 nan 8.230 nan 0.000 0.530 163 A N 2.033 124.834 122.820 -0.032 0.000 2.425 163 A HA 0.344 4.664 4.320 0.000 0.000 0.242 163 A C 1.198 178.768 177.584 -0.023 0.000 1.077 163 A CA -0.281 51.742 52.037 -0.024 0.000 0.781 163 A CB 0.021 19.010 19.000 -0.017 0.000 1.020 163 A HN 1.117 nan 8.150 nan 0.000 0.494 164 L N 0.489 121.700 121.223 -0.019 0.000 1.997 164 L HA -0.212 4.128 4.340 0.000 0.000 0.216 164 L C 2.140 179.004 176.870 -0.010 0.000 1.074 164 L CA 2.321 57.151 54.840 -0.016 0.000 0.763 164 L CB -0.245 41.807 42.059 -0.013 0.000 0.890 164 L HN 0.800 nan 8.230 nan 0.000 0.434 165 E N -0.031 120.165 120.200 -0.007 0.000 2.209 165 E HA -0.223 4.128 4.350 0.000 0.000 0.196 165 E C 1.830 178.430 176.600 0.001 0.000 0.993 165 E CA 1.333 57.732 56.400 -0.001 0.000 0.819 165 E CB -0.272 29.428 29.700 -0.000 0.000 0.745 165 E HN 0.649 nan 8.360 nan 0.000 0.477 166 D N 0.214 120.610 120.400 -0.006 0.000 2.194 166 D HA -0.056 4.584 4.640 0.000 0.000 0.204 166 D C 1.891 178.188 176.300 -0.005 0.000 0.964 166 D CA 0.501 54.498 54.000 -0.005 0.000 0.846 166 D CB -0.047 40.743 40.800 -0.015 0.000 0.962 166 D HN 0.241 nan 8.370 nan 0.000 0.490 167 Q N 0.313 120.104 119.800 -0.015 0.000 2.170 167 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 167 Q C 1.898 177.903 176.000 0.009 0.000 0.976 167 Q CA 0.955 56.748 55.803 -0.017 0.000 0.858 167 Q CB 0.097 28.817 28.738 -0.030 0.000 0.907 167 Q HN 0.240 nan 8.270 nan 0.000 0.433 168 K N 0.635 121.043 120.400 0.013 0.000 2.103 168 K HA -0.066 4.254 4.320 0.000 0.000 0.204 168 K C 1.938 178.564 176.600 0.044 0.000 1.052 168 K CA 0.785 57.090 56.287 0.029 0.000 0.945 168 K CB 0.091 32.604 32.500 0.021 0.000 0.722 168 K HN 0.043 nan 8.250 nan 0.000 0.443 169 K N 0.512 120.934 120.400 0.036 0.000 2.147 169 K HA -0.075 4.245 4.320 0.000 0.000 0.205 169 K C 1.936 178.575 176.600 0.065 0.000 1.049 169 K CA 0.804 57.117 56.287 0.043 0.000 0.936 169 K CB 0.028 32.547 32.500 0.030 0.000 0.722 169 K HN 0.057 nan 8.250 nan 0.000 0.446 170 I N 1.738 122.352 120.570 0.073 0.000 2.193 170 I HA -0.217 3.953 4.170 0.000 0.000 0.240 170 I C 2.025 178.243 176.117 0.168 0.000 1.084 170 I CA 1.467 62.841 61.300 0.124 0.000 1.365 170 I CB -0.798 37.271 38.000 0.114 0.000 1.064 170 I HN 0.117 nan 8.210 nan 0.000 0.410 171 K N 0.214 120.706 120.400 0.154 0.000 2.057 171 K HA -0.189 4.131 4.320 0.000 0.000 0.207 171 K C 2.241 178.985 176.600 0.240 0.000 1.049 171 K CA 1.168 57.595 56.287 0.234 0.000 0.931 171 K CB -0.189 32.402 32.500 0.152 0.000 0.714 171 K HN 0.193 nan 8.250 nan 0.000 0.440 172 R N 1.234 121.818 120.500 0.141 0.000 2.081 172 R HA -0.114 4.226 4.340 0.000 0.000 0.235 172 R C 2.349 178.688 176.300 0.066 0.000 1.131 172 R CA 1.263 57.420 56.100 0.095 0.000 0.960 172 R CB -0.048 30.289 30.300 0.062 0.000 0.856 172 R HN 0.053 nan 8.270 nan 0.000 0.436 173 R N 0.075 120.618 120.500 0.071 0.000 2.148 173 R HA -0.088 4.252 4.340 0.000 0.000 0.227 173 R C 1.843 178.160 176.300 0.029 0.000 1.103 173 R CA 0.818 56.945 56.100 0.045 0.000 0.983 173 R CB 0.013 30.343 30.300 0.051 0.000 0.874 173 R HN 0.202 nan 8.270 nan 0.000 0.451 174 L N 1.111 122.374 121.223 0.067 0.000 2.072 174 L HA -0.104 4.236 4.340 0.000 0.000 0.205 174 L C 1.962 178.755 176.870 -0.129 0.000 1.079 174 L CA 1.786 56.636 54.840 0.017 0.000 0.752 174 L CB -1.071 41.104 42.059 0.194 0.000 0.906 174 L HN 0.249 nan 8.230 nan 0.000 0.436 175 E N -0.978 119.140 120.200 -0.136 0.000 2.110 175 E HA -0.175 4.175 4.350 0.000 0.000 0.193 175 E C 1.974 178.500 176.600 -0.122 0.000 0.988 175 E CA 1.693 57.961 56.400 -0.220 0.000 0.804 175 E CB -0.141 29.497 29.700 -0.103 0.000 0.745 175 E HN 0.435 nan 8.360 nan 0.000 0.458 176 T N 1.583 116.101 114.554 -0.060 0.000 2.708 176 T HA -0.116 4.234 4.350 0.000 0.000 0.266 176 T C 1.953 176.622 174.700 -0.051 0.000 1.037 176 T CA 0.895 62.971 62.100 -0.040 0.000 1.146 176 T CB -0.212 68.647 68.868 -0.016 0.000 0.865 176 T HN 0.078 nan 8.240 nan 0.000 0.435 177 L N 0.294 121.484 121.223 -0.056 0.000 2.141 177 L HA 0.014 4.354 4.340 0.000 0.000 0.209 177 L C 2.413 179.238 176.870 -0.075 0.000 1.094 177 L CA 0.868 55.673 54.840 -0.057 0.000 0.763 177 L CB -0.518 41.507 42.059 -0.057 0.000 0.908 177 L HN 0.241 nan 8.230 nan 0.000 0.437 178 L N -0.825 120.331 121.223 -0.112 0.000 2.109 178 L HA -0.154 4.186 4.340 0.000 0.000 0.207 178 L C 2.797 179.613 176.870 -0.091 0.000 1.086 178 L CA 1.042 55.809 54.840 -0.121 0.000 0.760 178 L CB -0.347 41.595 42.059 -0.195 0.000 0.910 178 L HN 0.183 nan 8.230 nan 0.000 0.437 179 R N -0.133 120.317 120.500 -0.083 0.000 2.073 179 R HA -0.130 4.210 4.340 0.000 0.000 0.234 179 R C 2.072 178.348 176.300 -0.039 0.000 1.134 179 R CA 1.576 57.642 56.100 -0.057 0.000 0.952 179 R CB -0.360 29.912 30.300 -0.047 0.000 0.850 179 R HN 0.340 nan 8.270 nan 0.000 0.433 180 N N 0.612 119.291 118.700 -0.035 0.000 2.223 180 N HA -0.134 4.606 4.740 0.000 0.000 0.185 180 N C 1.537 177.037 175.510 -0.016 0.000 1.016 180 N CA 0.836 53.874 53.050 -0.020 0.000 0.863 180 N CB -0.122 38.355 38.487 -0.017 0.000 0.983 180 N HN 0.128 nan 8.380 nan 0.000 0.429 181 I N 0.924 121.476 120.570 -0.030 0.000 2.500 181 I HA -0.162 4.008 4.170 0.000 0.000 0.252 181 I C 1.443 177.542 176.117 -0.030 0.000 1.142 181 I CA 1.123 62.406 61.300 -0.029 0.000 1.451 181 I CB -0.668 37.303 38.000 -0.048 0.000 1.093 181 I HN 0.044 nan 8.210 nan 0.000 0.430 182 D N 0.468 120.847 120.400 -0.034 0.000 2.178 182 D HA -0.170 4.470 4.640 0.000 0.000 0.202 182 D C 1.756 178.047 176.300 -0.014 0.000 0.974 182 D CA 0.995 54.977 54.000 -0.030 0.000 0.841 182 D CB 0.116 40.895 40.800 -0.035 0.000 0.953 182 D HN 0.183 nan 8.370 nan 0.000 0.478 183 N N -0.570 118.125 118.700 -0.008 0.000 2.354 183 N HA -0.028 4.712 4.740 0.000 0.000 0.179 183 N C 1.643 177.165 175.510 0.020 0.000 1.021 183 N CA 0.462 53.514 53.050 0.003 0.000 0.887 183 N CB 0.027 38.515 38.487 0.002 0.000 0.974 183 N HN 0.087 nan 8.380 nan 0.000 0.437 184 S N 0.686 116.403 115.700 0.027 0.000 2.371 184 S HA -0.100 4.370 4.470 0.000 0.000 0.224 184 S C 1.479 176.124 174.600 0.076 0.000 1.029 184 S CA 0.681 58.922 58.200 0.067 0.000 0.978 184 S CB -0.154 63.098 63.200 0.087 0.000 0.833 184 S HN 0.318 nan 8.310 nan 0.000 0.466 185 D N 1.782 122.196 120.400 0.025 0.000 2.088 185 D HA -0.174 4.467 4.640 0.000 0.000 0.191 185 D C 1.921 178.238 176.300 0.028 0.000 0.992 185 D CA 1.309 55.311 54.000 0.005 0.000 0.831 185 D CB -0.286 40.497 40.800 -0.029 0.000 0.973 185 D HN 0.341 nan 8.370 nan 0.000 0.447 186 K N 0.077 120.487 120.400 0.017 0.000 2.218 186 K HA -0.144 4.176 4.320 0.000 0.000 0.205 186 K C 1.860 178.477 176.600 0.028 0.000 1.046 186 K CA 1.316 57.613 56.287 0.017 0.000 0.933 186 K CB -0.178 32.327 32.500 0.008 0.000 0.728 186 K HN 0.106 nan 8.250 nan 0.000 0.454 187 A N 1.050 123.895 122.820 0.042 0.000 2.015 187 A HA -0.012 4.308 4.320 0.000 0.000 0.219 187 A C 0.857 178.472 177.584 0.052 0.000 1.163 187 A CA 0.563 52.627 52.037 0.044 0.000 0.646 187 A CB -0.145 18.886 19.000 0.051 0.000 0.806 187 A HN 0.233 nan 8.150 nan 0.000 0.448 188 I N 1.403 122.019 120.570 0.076 0.000 2.278 188 I HA 0.197 4.367 4.170 0.000 0.000 0.296 188 I C 0.093 176.240 176.117 0.051 0.000 1.121 188 I CA -0.031 61.319 61.300 0.082 0.000 1.267 188 I CB -0.069 38.018 38.000 0.144 0.000 1.447 188 I HN 0.120 nan 8.210 nan 0.000 0.509 189 K N 0.000 120.421 120.400 0.035 0.000 2.780 189 K HA 0.000 4.320 4.320 0.000 0.000 0.191 189 K CA 0.000 56.302 56.287 0.024 0.000 0.838 189 K CB 0.000 32.510 32.500 0.017 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543