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 2egk_1_D DATA FIRST_RESID 98 DATA SEQUENCE RKVLTLEKGD NQTFGFEIQT YGXXXXXXXX XXXVTFVARV HESSPAQLAG DATA SEQUENCE LTPGDTIASV NGLNVEGIRH REIVDIIKAS GNVLRLETLY GTEESQL 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 98 R HA 0.000 nan 4.340 nan 0.000 0.208 98 R C 0.000 176.307 176.300 0.012 0.000 0.893 98 R CA 0.000 56.109 56.100 0.015 0.000 0.921 98 R CB 0.000 30.305 30.300 0.008 0.000 0.687 99 K N -0.161 120.243 120.400 0.008 0.000 2.712 99 K HA 0.468 4.788 4.320 -0.000 0.000 0.274 99 K C -1.734 174.861 176.600 -0.008 0.000 1.025 99 K CA -1.028 55.260 56.287 0.001 0.000 0.904 99 K CB 1.381 33.888 32.500 0.011 0.000 1.392 99 K HN 0.165 nan 8.250 nan 0.000 0.392 100 V N 1.809 121.714 119.914 -0.014 0.000 2.864 100 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 100 V C -1.256 174.820 176.094 -0.030 0.000 1.073 100 V CA -0.873 61.414 62.300 -0.023 0.000 0.956 100 V CB 1.358 33.170 31.823 -0.018 0.000 1.023 100 V HN 0.743 nan 8.190 nan 0.000 0.435 101 L N 0.975 122.172 121.223 -0.044 0.000 2.705 101 L HA 0.591 4.931 4.340 -0.000 0.000 0.260 101 L C -0.581 176.246 176.870 -0.072 0.000 0.921 101 L CA -0.486 54.322 54.840 -0.053 0.000 0.948 101 L CB 0.800 42.822 42.059 -0.063 0.000 1.427 101 L HN 0.440 nan 8.230 nan 0.000 0.432 102 T N 3.584 118.106 114.554 -0.053 0.000 2.837 102 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 102 T C -0.412 174.256 174.700 -0.053 0.000 0.984 102 T CA -0.174 61.894 62.100 -0.053 0.000 1.049 102 T CB 1.094 69.953 68.868 -0.015 0.000 0.947 102 T HN 0.445 nan 8.240 nan 0.000 0.472 103 L N 3.672 124.838 121.223 -0.095 0.000 2.280 103 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 103 L C 0.291 177.291 176.870 0.217 0.000 1.023 103 L CA -0.044 54.768 54.840 -0.047 0.000 0.819 103 L CB 1.246 43.068 42.059 -0.396 0.000 1.212 103 L HN 0.607 nan 8.230 nan 0.000 0.420 104 E N 3.967 124.327 120.200 0.267 0.000 2.176 104 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 104 E C -0.831 175.909 176.600 0.234 0.000 0.893 104 E CA -0.700 55.862 56.400 0.270 0.000 0.761 104 E CB 1.920 31.701 29.700 0.135 0.000 1.133 104 E HN 0.513 nan 8.360 nan 0.000 0.409 105 K N 0.263 120.749 120.400 0.144 0.000 2.399 105 K HA 0.708 5.028 4.320 -0.000 0.000 0.260 105 K C -0.258 176.298 176.600 -0.074 0.000 1.049 105 K CA -1.197 55.065 56.287 -0.042 0.000 0.890 105 K CB 1.426 33.729 32.500 -0.329 0.000 1.430 105 K HN 0.393 nan 8.250 nan 0.000 0.459 106 G N 0.127 108.874 108.800 -0.090 0.000 2.356 106 G HA2 0.093 4.053 3.960 -0.000 0.000 0.298 106 G HA3 0.093 4.053 3.960 -0.000 0.000 0.298 106 G C 0.123 174.965 174.900 -0.096 0.000 1.145 106 G CA -0.274 44.785 45.100 -0.068 0.000 0.850 106 G HN 0.927 nan 8.290 nan 0.000 0.487 107 D N 1.412 121.771 120.400 -0.068 0.000 2.432 107 D HA -0.217 4.423 4.640 -0.000 0.000 0.200 107 D C 1.474 177.731 176.300 -0.072 0.000 1.021 107 D CA 2.022 55.984 54.000 -0.064 0.000 0.936 107 D CB 0.129 40.907 40.800 -0.036 0.000 0.881 107 D HN 0.548 nan 8.370 nan 0.000 0.459 108 N N -1.408 117.248 118.700 -0.072 0.000 2.143 108 N HA 0.055 4.795 4.740 -0.000 0.000 0.222 108 N C -0.431 175.032 175.510 -0.078 0.000 1.264 108 N CA -0.305 52.705 53.050 -0.066 0.000 0.897 108 N CB 0.616 39.076 38.487 -0.045 0.000 1.092 108 N HN 0.351 nan 8.380 nan 0.000 0.516 109 Q N 0.312 120.049 119.800 -0.104 0.000 2.252 109 Q HA 0.440 4.780 4.340 -0.000 0.000 0.256 109 Q C -0.385 175.517 176.000 -0.164 0.000 1.020 109 Q CA -0.735 55.006 55.803 -0.104 0.000 0.913 109 Q CB 0.875 29.565 28.738 -0.080 0.000 1.286 109 Q HN -0.135 nan 8.270 nan 0.000 0.480 110 T N -1.669 112.816 114.554 -0.115 0.000 2.862 110 T HA 0.322 4.672 4.350 -0.000 0.000 0.276 110 T C 0.232 174.875 174.700 -0.096 0.000 0.974 110 T CA -0.615 61.416 62.100 -0.113 0.000 0.966 110 T CB 0.290 69.155 68.868 -0.004 0.000 1.072 110 T HN 0.493 nan 8.240 nan 0.000 0.538 111 F N 0.631 120.653 119.950 0.120 0.000 2.512 111 F HA 0.327 4.854 4.527 0.000 0.000 0.296 111 F C 2.277 178.247 175.800 0.283 0.000 1.110 111 F CA 0.638 58.774 58.000 0.227 0.000 1.446 111 F CB -0.564 38.678 39.000 0.404 0.000 1.092 111 F HN 0.988 nan 8.300 nan 0.000 0.554 112 G N -0.173 108.875 108.800 0.413 0.000 2.195 112 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.224 112 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.224 112 G C 0.207 175.288 174.900 0.302 0.000 0.990 112 G CA 0.087 45.420 45.100 0.387 0.000 0.639 112 G HN 0.315 nan 8.290 nan 0.000 0.514 113 F N 0.045 120.033 119.950 0.064 0.000 2.575 113 F HA 0.895 5.422 4.527 -0.000 0.000 0.330 113 F C -0.357 175.427 175.800 -0.027 0.000 1.056 113 F CA -2.576 55.367 58.000 -0.095 0.000 0.964 113 F CB 1.571 40.543 39.000 -0.046 0.000 1.258 113 F HN 0.028 nan 8.300 nan 0.000 0.484 114 E N 3.424 123.542 120.200 -0.136 0.000 2.155 114 E HA 0.437 4.787 4.350 -0.000 0.000 0.264 114 E C -0.871 175.691 176.600 -0.064 0.000 0.886 114 E CA -0.608 55.705 56.400 -0.146 0.000 0.752 114 E CB 1.463 31.142 29.700 -0.035 0.000 1.133 114 E HN 0.795 nan 8.360 nan 0.000 0.414 115 I N 0.655 121.162 120.570 -0.106 0.000 3.078 115 I HA 0.530 4.700 4.170 -0.000 0.000 0.318 115 I C -0.137 175.852 176.117 -0.213 0.000 1.016 115 I CA -0.895 60.363 61.300 -0.070 0.000 1.130 115 I CB 1.030 39.059 38.000 0.048 0.000 1.397 115 I HN 0.420 nan 8.210 nan 0.000 0.570 116 Q N 0.509 120.041 119.800 -0.447 0.000 2.378 116 Q HA 0.383 4.723 4.340 -0.000 0.000 0.262 116 Q C -1.685 173.955 176.000 -0.600 0.000 0.978 116 Q CA -0.490 54.964 55.803 -0.582 0.000 0.918 116 Q CB 2.573 30.940 28.738 -0.618 0.000 1.415 116 Q HN 0.840 nan 8.270 nan 0.000 0.409 117 T N 2.491 116.741 114.554 -0.506 0.000 2.925 117 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 117 T C -1.432 173.292 174.700 0.040 0.000 1.021 117 T CA -0.438 61.544 62.100 -0.197 0.000 1.042 117 T CB 0.879 69.651 68.868 -0.160 0.000 1.037 117 T HN 0.534 nan 8.240 nan 0.000 0.481 118 Y N -0.855 119.433 120.300 -0.020 0.000 2.638 118 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 118 Y C -0.847 175.084 175.900 0.051 0.000 1.182 118 Y CA -1.072 57.045 58.100 0.029 0.000 1.102 118 Y CB 0.538 39.048 38.460 0.083 0.000 1.343 118 Y HN 0.909 nan 8.280 nan 0.000 0.463 132 T N 7.755 122.399 114.554 0.151 0.000 2.797 132 T HA 0.850 5.200 4.350 -0.000 0.000 0.279 132 T C -0.706 174.093 174.700 0.165 0.000 0.991 132 T CA 0.002 62.168 62.100 0.110 0.000 0.979 132 T CB 0.958 69.867 68.868 0.069 0.000 0.943 132 T HN 0.910 nan 8.240 nan 0.000 0.444 133 F N 0.870 120.868 119.950 0.079 0.000 2.790 133 F HA 0.883 5.410 4.527 0.000 0.000 0.337 133 F C -1.216 174.627 175.800 0.072 0.000 1.163 133 F CA -1.488 56.546 58.000 0.056 0.000 0.997 133 F CB 0.444 39.461 39.000 0.029 0.000 1.437 133 F HN 0.207 nan 8.300 nan 0.000 0.512 134 V N 1.762 121.849 119.914 0.289 0.000 2.465 134 V HA 0.596 4.716 4.120 -0.000 0.000 0.279 134 V C 0.595 176.882 176.094 0.322 0.000 1.045 134 V CA 0.343 62.772 62.300 0.215 0.000 0.938 134 V CB 0.426 32.353 31.823 0.173 0.000 0.986 134 V HN 1.098 nan 8.190 nan 0.000 0.467 135 A N 5.327 128.224 122.820 0.128 0.000 1.963 135 A HA 0.355 4.675 4.320 -0.000 0.000 0.211 135 A C 1.215 178.856 177.584 0.095 0.000 1.380 135 A CA 0.358 52.491 52.037 0.161 0.000 0.690 135 A CB 0.201 19.222 19.000 0.036 0.000 1.060 135 A HN 0.668 nan 8.150 nan 0.000 0.498 136 R N -1.427 119.091 120.500 0.030 0.000 2.960 136 R HA 0.654 4.994 4.340 -0.000 0.000 0.249 136 R C -2.105 174.140 176.300 -0.092 0.000 1.192 136 R CA -0.343 55.744 56.100 -0.021 0.000 1.035 136 R CB 1.930 32.213 30.300 -0.029 0.000 1.234 136 R HN 0.167 nan 8.270 nan 0.000 0.493 137 V N 3.573 123.397 119.914 -0.151 0.000 2.818 137 V HA 0.185 4.305 4.120 -0.000 0.000 0.256 137 V C -0.904 175.106 176.094 -0.139 0.000 0.925 137 V CA -0.873 61.330 62.300 -0.162 0.000 0.908 137 V CB 0.823 32.639 31.823 -0.012 0.000 1.052 137 V HN 0.789 nan 8.190 nan 0.000 0.498 138 H N 2.447 121.574 119.070 0.095 0.000 3.152 138 H HA 0.071 4.627 4.556 -0.000 0.000 0.319 138 H C 0.692 176.061 175.328 0.069 0.000 0.994 138 H CA 0.402 56.492 56.048 0.069 0.000 1.370 138 H CB 0.816 30.614 29.762 0.060 0.000 1.322 138 H HN 0.529 nan 8.280 nan 0.000 0.590 139 E N 1.331 121.624 120.200 0.155 0.000 2.478 139 E HA -0.082 4.268 4.350 -0.000 0.000 0.262 139 E C 0.744 177.407 176.600 0.104 0.000 1.243 139 E CA 0.071 56.532 56.400 0.102 0.000 1.039 139 E CB 0.205 29.951 29.700 0.077 0.000 0.983 139 E HN 0.636 nan 8.360 nan 0.000 0.479 140 S N -0.870 114.876 115.700 0.077 0.000 3.256 140 S HA -0.219 4.251 4.470 -0.000 0.000 0.386 140 S C 0.568 175.220 174.600 0.088 0.000 1.056 140 S CA 1.025 59.267 58.200 0.070 0.000 1.087 140 S CB -1.547 61.687 63.200 0.056 0.000 0.890 140 S HN 0.603 nan 8.310 nan 0.000 0.496 141 S N 0.398 116.165 115.700 0.111 0.000 2.645 141 S HA 0.470 4.940 4.470 -0.000 0.000 0.266 141 S C -1.544 173.133 174.600 0.129 0.000 1.258 141 S CA -1.333 56.953 58.200 0.144 0.000 0.990 141 S CB 1.120 64.431 63.200 0.186 0.000 0.967 141 S HN 0.017 nan 8.310 nan 0.000 0.556 142 P HA 0.182 nan 4.420 nan 0.000 0.221 142 P C 1.457 178.845 177.300 0.146 0.000 1.155 142 P CA 1.334 64.529 63.100 0.159 0.000 0.812 142 P CB -0.189 31.642 31.700 0.219 0.000 0.801 143 A N -0.123 122.804 122.820 0.179 0.000 1.933 143 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 143 A C 2.366 179.960 177.584 0.017 0.000 1.175 143 A CA 1.546 53.618 52.037 0.059 0.000 0.628 143 A CB -1.321 17.729 19.000 0.083 0.000 0.814 143 A HN 0.160 nan 8.150 nan 0.000 0.444 144 Q N -0.134 119.701 119.800 0.059 0.000 1.942 144 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 144 Q C 2.008 178.025 176.000 0.029 0.000 0.987 144 Q CA 1.776 57.603 55.803 0.040 0.000 0.844 144 Q CB -0.291 28.481 28.738 0.057 0.000 0.911 144 Q HN 0.631 nan 8.270 nan 0.000 0.423 145 L N 0.399 121.646 121.223 0.041 0.000 2.127 145 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 145 L C 2.479 179.361 176.870 0.020 0.000 1.089 145 L CA 1.033 55.892 54.840 0.032 0.000 0.757 145 L CB -0.952 41.131 42.059 0.039 0.000 0.899 145 L HN 0.336 nan 8.230 nan 0.000 0.434 146 A N 0.114 122.944 122.820 0.018 0.000 2.225 146 A HA 0.078 4.398 4.320 -0.000 0.000 0.215 146 A C 1.709 179.279 177.584 -0.024 0.000 1.164 146 A CA 1.071 53.105 52.037 -0.006 0.000 0.710 146 A CB -0.686 18.298 19.000 -0.026 0.000 0.780 146 A HN 0.624 nan 8.150 nan 0.000 0.473 147 G N -2.061 106.731 108.800 -0.013 0.000 2.203 147 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.231 147 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.231 147 G C -0.293 174.596 174.900 -0.019 0.000 1.058 147 G CA 0.177 45.272 45.100 -0.009 0.000 0.781 147 G HN 0.889 nan 8.290 nan 0.000 0.496 148 L N 1.790 122.987 121.223 -0.042 0.000 2.307 148 L HA 0.908 5.248 4.340 -0.000 0.000 0.284 148 L C 0.565 177.417 176.870 -0.030 0.000 1.023 148 L CA 0.270 55.064 54.840 -0.076 0.000 0.810 148 L CB 1.831 43.772 42.059 -0.196 0.000 1.231 148 L HN 0.652 nan 8.230 nan 0.000 0.423 149 T N 2.489 117.037 114.554 -0.010 0.000 2.901 149 T HA 0.745 5.095 4.350 -0.000 0.000 0.293 149 T C -2.894 171.796 174.700 -0.016 0.000 1.084 149 T CA -2.225 59.879 62.100 0.006 0.000 1.008 149 T CB 1.982 70.881 68.868 0.050 0.000 1.170 149 T HN 0.331 nan 8.240 nan 0.000 0.509 150 P HA 0.401 nan 4.420 nan 0.000 0.269 150 P C 1.101 178.358 177.300 -0.072 0.000 1.215 150 P CA 1.303 64.412 63.100 0.015 0.000 0.780 150 P CB 0.409 32.122 31.700 0.021 0.000 0.898 151 G N 1.169 109.945 108.800 -0.041 0.000 2.268 151 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.240 151 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.240 151 G C -0.221 174.569 174.900 -0.184 0.000 1.010 151 G CA -0.276 44.701 45.100 -0.205 0.000 0.618 151 G HN 0.539 nan 8.290 nan 0.000 0.516 152 D N 2.356 122.684 120.400 -0.120 0.000 2.401 152 D HA 0.429 5.069 4.640 -0.000 0.000 0.254 152 D C 0.799 177.117 176.300 0.031 0.000 1.192 152 D CA 0.668 54.620 54.000 -0.079 0.000 0.885 152 D CB 0.993 41.765 40.800 -0.045 0.000 1.147 152 D HN 0.200 nan 8.370 nan 0.000 0.478 153 T N 2.539 117.112 114.554 0.030 0.000 2.899 153 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 153 T C 0.690 175.426 174.700 0.060 0.000 1.033 153 T CA -0.518 61.633 62.100 0.085 0.000 1.084 153 T CB 0.898 69.804 68.868 0.062 0.000 0.979 153 T HN 0.145 nan 8.240 nan 0.000 0.532 154 I N 1.120 121.735 120.570 0.075 0.000 2.562 154 I HA 0.605 4.775 4.170 -0.000 0.000 0.301 154 I C 0.695 176.835 176.117 0.039 0.000 1.003 154 I CA -0.701 60.624 61.300 0.042 0.000 1.127 154 I CB 1.292 39.322 38.000 0.050 0.000 1.304 154 I HN 0.836 nan 8.210 nan 0.000 0.446 155 A N 3.780 126.613 122.820 0.021 0.000 1.696 155 A HA 0.150 4.470 4.320 -0.000 0.000 0.184 155 A C 0.598 178.188 177.584 0.010 0.000 1.658 155 A CA 0.216 52.264 52.037 0.019 0.000 1.194 155 A CB -0.178 18.832 19.000 0.017 0.000 1.036 155 A HN 0.559 nan 8.150 nan 0.000 0.579 156 S N 0.691 116.392 115.700 0.002 0.000 2.513 156 S HA 0.546 5.016 4.470 -0.000 0.000 0.276 156 S C -0.734 173.860 174.600 -0.011 0.000 1.254 156 S CA -0.188 58.010 58.200 -0.003 0.000 1.053 156 S CB 0.687 63.883 63.200 -0.007 0.000 0.958 156 S HN 0.828 nan 8.310 nan 0.000 0.491 157 V N 5.418 125.329 119.914 -0.006 0.000 2.482 157 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 157 V C 0.527 176.618 176.094 -0.006 0.000 1.026 157 V CA -1.108 61.187 62.300 -0.009 0.000 0.856 157 V CB 0.831 32.657 31.823 0.004 0.000 1.001 157 V HN 1.118 nan 8.190 nan 0.000 0.424 158 N N 3.410 122.102 118.700 -0.012 0.000 2.666 158 N HA -0.311 4.429 4.740 -0.000 0.000 0.249 158 N C 1.128 176.638 175.510 -0.001 0.000 1.063 158 N CA 0.946 53.993 53.050 -0.004 0.000 0.750 158 N CB -0.411 38.081 38.487 0.007 0.000 0.992 158 N HN 1.371 nan 8.380 nan 0.000 0.542 159 G N 0.095 108.893 108.800 -0.004 0.000 3.405 159 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 159 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 159 G C 0.102 175.003 174.900 0.001 0.000 1.852 159 G CA -0.214 44.886 45.100 -0.001 0.000 1.510 159 G HN 0.624 nan 8.290 nan 0.000 0.570 160 L N 0.613 121.839 121.223 0.004 0.000 2.693 160 L HA 0.375 4.715 4.340 -0.000 0.000 0.292 160 L C -0.419 176.455 176.870 0.006 0.000 1.243 160 L CA 0.135 54.978 54.840 0.005 0.000 0.903 160 L CB -0.143 41.919 42.059 0.007 0.000 1.160 160 L HN 0.341 nan 8.230 nan 0.000 0.496 161 N N 2.157 120.860 118.700 0.006 0.000 2.414 161 N HA 0.286 5.026 4.740 -0.000 0.000 0.256 161 N C 0.945 176.462 175.510 0.011 0.000 1.029 161 N CA -0.255 52.800 53.050 0.008 0.000 0.948 161 N CB 1.805 40.296 38.487 0.007 0.000 1.102 161 N HN 0.658 nan 8.380 nan 0.000 0.496 162 V N -0.654 119.270 119.914 0.015 0.000 3.573 162 V HA 0.104 4.224 4.120 -0.000 0.000 0.270 162 V C 0.086 176.192 176.094 0.021 0.000 1.221 162 V CA 0.173 62.485 62.300 0.020 0.000 1.163 162 V CB -1.037 30.803 31.823 0.028 0.000 0.847 162 V HN 0.398 nan 8.190 nan 0.000 0.468 163 E N 2.862 123.072 120.200 0.018 0.000 2.468 163 E HA 0.317 4.667 4.350 -0.000 0.000 0.236 163 E C 1.311 177.916 176.600 0.009 0.000 1.240 163 E CA 1.131 57.541 56.400 0.015 0.000 0.965 163 E CB -1.108 28.598 29.700 0.011 0.000 1.087 163 E HN 0.843 nan 8.360 nan 0.000 0.470 164 G N -0.172 108.634 108.800 0.009 0.000 2.192 164 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.193 164 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.193 164 G C 0.598 175.501 174.900 0.005 0.000 0.999 164 G CA -0.422 44.678 45.100 -0.001 0.000 0.659 164 G HN 0.715 nan 8.290 nan 0.000 0.503 165 I N 0.992 121.572 120.570 0.016 0.000 3.269 165 I HA 0.771 4.941 4.170 -0.000 0.000 0.287 165 I C 1.173 177.309 176.117 0.031 0.000 1.152 165 I CA -0.332 60.980 61.300 0.020 0.000 1.263 165 I CB -0.151 37.862 38.000 0.022 0.000 1.439 165 I HN 0.412 nan 8.210 nan 0.000 0.637 166 R N 1.369 121.889 120.500 0.032 0.000 2.539 166 R HA 0.254 4.594 4.340 -0.000 0.000 0.275 166 R C 1.294 177.648 176.300 0.089 0.000 1.077 166 R CA 0.110 56.240 56.100 0.051 0.000 1.097 166 R CB 0.461 30.782 30.300 0.034 0.000 1.018 166 R HN 0.952 nan 8.270 nan 0.000 0.483 167 H N 3.090 122.157 119.070 -0.005 0.000 2.280 167 H HA -0.190 4.366 4.556 0.000 0.000 0.294 167 H C 1.406 176.729 175.328 -0.008 0.000 1.064 167 H CA 1.550 57.592 56.048 -0.010 0.000 1.208 167 H CB 0.365 30.119 29.762 -0.014 0.000 1.365 167 H HN 0.377 nan 8.280 nan 0.000 0.511 168 R N 0.664 121.097 120.500 -0.112 0.000 2.179 168 R HA -0.236 4.104 4.340 -0.000 0.000 0.238 168 R C 2.309 178.541 176.300 -0.113 0.000 1.119 168 R CA 1.821 57.812 56.100 -0.183 0.000 0.915 168 R CB -1.360 28.899 30.300 -0.070 0.000 0.870 168 R HN 0.501 nan 8.270 nan 0.000 0.432 169 E N 0.797 120.971 120.200 -0.043 0.000 2.086 169 E HA -0.183 4.167 4.350 -0.000 0.000 0.205 169 E C 2.098 178.684 176.600 -0.024 0.000 1.027 169 E CA 1.887 58.273 56.400 -0.024 0.000 0.830 169 E CB -0.347 29.352 29.700 -0.002 0.000 0.751 169 E HN 0.452 nan 8.360 nan 0.000 0.456 170 I N -0.235 120.328 120.570 -0.012 0.000 2.142 170 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 170 I C 2.544 178.652 176.117 -0.015 0.000 1.078 170 I CA 1.228 62.532 61.300 0.006 0.000 1.343 170 I CB -0.568 37.460 38.000 0.046 0.000 1.046 170 I HN 0.175 nan 8.210 nan 0.000 0.405 171 V N 1.075 120.940 119.914 -0.082 0.000 2.332 171 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 171 V C 2.253 178.309 176.094 -0.064 0.000 1.055 171 V CA 2.742 64.979 62.300 -0.105 0.000 1.038 171 V CB -0.502 31.145 31.823 -0.293 0.000 0.651 171 V HN 0.498 nan 8.190 nan 0.000 0.450 172 D N 0.192 120.547 120.400 -0.075 0.000 2.126 172 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 172 D C 1.949 178.244 176.300 -0.009 0.000 1.001 172 D CA 2.705 56.680 54.000 -0.042 0.000 0.841 172 D CB -0.498 40.277 40.800 -0.042 0.000 0.949 172 D HN 0.604 nan 8.370 nan 0.000 0.446 173 I N 0.412 120.981 120.570 -0.003 0.000 2.248 173 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 173 I C 2.452 178.588 176.117 0.032 0.000 1.107 173 I CA 0.825 62.133 61.300 0.014 0.000 1.373 173 I CB -0.249 37.759 38.000 0.013 0.000 1.055 173 I HN 0.127 nan 8.210 nan 0.000 0.418 174 I N -0.003 120.591 120.570 0.040 0.000 2.277 174 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 174 I C 2.434 178.617 176.117 0.111 0.000 1.094 174 I CA 0.994 62.339 61.300 0.076 0.000 1.393 174 I CB -0.567 37.489 38.000 0.093 0.000 1.078 174 I HN 0.081 nan 8.210 nan 0.000 0.417 175 K N 1.493 121.940 120.400 0.079 0.000 2.152 175 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 175 K C 2.035 178.677 176.600 0.070 0.000 1.048 175 K CA 1.448 57.782 56.287 0.078 0.000 0.933 175 K CB -0.416 32.099 32.500 0.026 0.000 0.721 175 K HN 0.344 nan 8.250 nan 0.000 0.447 176 A N 0.793 123.643 122.820 0.051 0.000 2.248 176 A HA -0.074 4.246 4.320 -0.000 0.000 0.210 176 A C 2.008 179.626 177.584 0.057 0.000 1.174 176 A CA 1.429 53.491 52.037 0.042 0.000 0.750 176 A CB -0.274 18.742 19.000 0.026 0.000 0.780 176 A HN 0.232 nan 8.150 nan 0.000 0.478 177 S N -1.878 113.876 115.700 0.090 0.000 2.540 177 S HA 0.405 4.875 4.470 -0.000 0.000 0.218 177 S C 1.384 176.068 174.600 0.140 0.000 0.977 177 S CA 1.169 59.433 58.200 0.107 0.000 0.918 177 S CB -0.593 62.676 63.200 0.114 0.000 0.806 177 S HN 1.646 nan 8.310 nan 0.000 0.496 178 G N 2.729 111.604 108.800 0.125 0.000 2.602 178 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.310 178 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.310 178 G C 0.316 175.286 174.900 0.117 0.000 1.183 178 G CA 0.516 45.671 45.100 0.092 0.000 0.979 178 G HN 0.540 nan 8.290 nan 0.000 0.545 179 N N 0.609 119.366 118.700 0.096 0.000 2.275 179 N HA 0.381 5.121 4.740 -0.000 0.000 0.236 179 N C -0.668 174.993 175.510 0.252 0.000 1.154 179 N CA 0.582 53.676 53.050 0.073 0.000 0.866 179 N CB 1.623 40.096 38.487 -0.024 0.000 1.093 179 N HN 0.357 nan 8.380 nan 0.000 0.515 180 V N 1.976 122.087 119.914 0.328 0.000 2.577 180 V HA 0.283 4.403 4.120 -0.000 0.000 0.294 180 V C -1.016 175.178 176.094 0.167 0.000 1.052 180 V CA -0.666 61.781 62.300 0.246 0.000 0.891 180 V CB 2.789 34.688 31.823 0.127 0.000 1.017 180 V HN -0.001 nan 8.190 nan 0.000 0.436 181 L N 5.235 126.487 121.223 0.049 0.000 2.305 181 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 181 L C 0.278 177.088 176.870 -0.099 0.000 1.013 181 L CA -0.298 54.474 54.840 -0.114 0.000 0.819 181 L CB 1.567 43.362 42.059 -0.440 0.000 1.227 181 L HN 0.749 nan 8.230 nan 0.000 0.417 182 R N 5.771 126.236 120.500 -0.059 0.000 2.408 182 R HA 0.408 4.748 4.340 -0.000 0.000 0.308 182 R C -1.412 174.849 176.300 -0.065 0.000 1.210 182 R CA -0.363 55.709 56.100 -0.048 0.000 1.115 182 R CB 0.086 30.373 30.300 -0.021 0.000 1.127 182 R HN 0.597 nan 8.270 nan 0.000 0.523 183 L N 3.305 124.472 121.223 -0.093 0.000 2.282 183 L HA 0.365 4.705 4.340 -0.000 0.000 0.288 183 L C -0.034 176.796 176.870 -0.067 0.000 1.033 183 L CA -0.348 54.433 54.840 -0.098 0.000 0.807 183 L CB 1.774 43.733 42.059 -0.167 0.000 1.209 183 L HN 0.534 nan 8.230 nan 0.000 0.423 184 E N 2.556 122.729 120.200 -0.045 0.000 2.114 184 E HA 0.295 4.645 4.350 -0.000 0.000 0.266 184 E C -0.723 175.865 176.600 -0.020 0.000 0.896 184 E CA -0.280 56.105 56.400 -0.026 0.000 0.750 184 E CB 1.631 31.323 29.700 -0.014 0.000 1.121 184 E HN 0.634 nan 8.360 nan 0.000 0.413 185 T N 0.596 115.141 114.554 -0.015 0.000 2.919 185 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 185 T C -0.555 174.160 174.700 0.025 0.000 1.020 185 T CA -0.776 61.324 62.100 -0.001 0.000 0.994 185 T CB 0.937 69.799 68.868 -0.011 0.000 1.180 185 T HN 0.159 nan 8.240 nan 0.000 0.566 186 L N 1.727 122.972 121.223 0.037 0.000 2.406 186 L HA 0.392 4.732 4.340 -0.000 0.000 0.270 186 L C -0.613 176.302 176.870 0.074 0.000 0.982 186 L CA -0.866 54.008 54.840 0.057 0.000 0.843 186 L CB 1.091 43.174 42.059 0.039 0.000 1.225 186 L HN 0.753 nan 8.230 nan 0.000 0.412 187 Y N 2.464 122.756 120.300 -0.012 0.000 2.993 187 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 187 Y C 0.795 176.685 175.900 -0.017 0.000 1.273 187 Y CA 1.051 59.142 58.100 -0.015 0.000 1.545 187 Y CB 0.477 38.927 38.460 -0.017 0.000 1.275 187 Y HN 0.661 nan 8.280 nan 0.000 0.617 188 G N 2.825 111.096 108.800 -0.881 0.000 2.684 188 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 188 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 188 G C -1.401 172.998 174.900 -0.834 0.000 1.425 188 G CA -0.512 44.192 45.100 -0.660 0.000 0.822 188 G HN 0.832 nan 8.290 nan 0.000 0.482 189 T N -2.377 111.905 114.554 -0.452 0.000 2.906 189 T HA 0.739 5.089 4.350 -0.000 0.000 0.295 189 T C -1.020 173.562 174.700 -0.196 0.000 1.075 189 T CA -0.771 61.151 62.100 -0.297 0.000 1.005 189 T CB 2.705 71.472 68.868 -0.168 0.000 1.136 189 T HN 0.556 nan 8.240 nan 0.000 0.498 190 E N 0.614 120.739 120.200 -0.125 0.000 2.267 190 E HA 0.233 4.583 4.350 -0.000 0.000 0.248 190 E C 0.532 177.098 176.600 -0.057 0.000 0.899 190 E CA -0.398 55.948 56.400 -0.090 0.000 0.764 190 E CB 1.447 31.114 29.700 -0.055 0.000 1.227 190 E HN 0.792 nan 8.360 nan 0.000 0.421 191 E N 1.839 122.003 120.200 -0.059 0.000 2.200 191 E HA -0.292 4.058 4.350 -0.000 0.000 0.211 191 E C 1.382 177.969 176.600 -0.021 0.000 1.048 191 E CA 2.415 58.792 56.400 -0.037 0.000 0.851 191 E CB -0.048 29.628 29.700 -0.040 0.000 0.747 191 E HN 0.507 nan 8.360 nan 0.000 0.462 192 S N -0.483 115.206 115.700 -0.019 0.000 2.653 192 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 192 S C 0.456 175.055 174.600 -0.000 0.000 0.970 192 S CA 0.065 58.260 58.200 -0.008 0.000 0.947 192 S CB -0.023 63.174 63.200 -0.005 0.000 0.771 192 S HN 0.053 nan 8.310 nan 0.000 0.538 193 Q N 0.493 120.292 119.800 -0.002 0.000 2.266 193 Q HA 0.729 5.069 4.340 -0.000 0.000 0.261 193 Q C -0.366 175.642 176.000 0.013 0.000 0.985 193 Q CA -0.434 55.374 55.803 0.008 0.000 0.873 193 Q CB 1.957 30.701 28.738 0.010 0.000 1.306 193 Q HN 0.367 nan 8.270 nan 0.000 0.447 194 L N 0.000 121.234 121.223 0.018 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.852 54.840 0.019 0.000 0.813 194 L CB 0.000 42.067 42.059 0.013 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502