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 2wvr_1_A DATA FIRST_RESID 91 DATA SEQUENCE KENPSSQYWK EVAEKRRKAL YEALKENEKL HKEIEQKDNE IARLKKENKE DATA SEQUENCE LAEVAEHVQY MAELIERLNG 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 91 K HA 0.000 nan 4.320 nan 0.000 0.000 91 K C 0.000 176.596 176.600 -0.007 0.000 0.000 91 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 91 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 92 E N 1.903 122.095 120.200 -0.012 0.000 4.056 92 E HA -0.129 4.219 4.350 -0.004 0.000 0.188 92 E C -1.550 175.050 176.600 0.000 0.000 0.705 92 E CA 1.654 58.052 56.400 -0.003 0.000 2.666 92 E CB -1.088 28.616 29.700 0.007 0.000 1.509 92 E HN 0.699 nan 8.360 nan 0.000 0.672 93 N N 0.446 119.145 118.700 -0.001 0.000 2.242 93 N HA 0.605 5.343 4.740 -0.004 0.000 0.292 93 N C -2.834 172.657 175.510 -0.032 0.000 1.125 93 N CA -1.269 51.788 53.050 0.012 0.000 0.783 93 N CB 1.782 40.306 38.487 0.061 0.000 1.558 93 N HN -0.070 nan 8.380 nan 0.000 0.472 94 P HA -0.007 nan 4.420 nan 0.000 0.267 94 P C -0.573 176.684 177.300 -0.071 0.000 1.201 94 P CA -0.099 62.871 63.100 -0.218 0.000 0.775 94 P CB 0.447 31.859 31.700 -0.480 0.000 0.854 95 S N 1.931 117.590 115.700 -0.069 0.000 2.515 95 S HA 0.081 4.549 4.470 -0.004 0.000 0.285 95 S C 1.280 175.915 174.600 0.058 0.000 1.265 95 S CA 0.328 58.529 58.200 0.002 0.000 1.079 95 S CB -0.538 62.661 63.200 -0.001 0.000 0.877 95 S HN 0.499 nan 8.310 nan 0.000 0.493 96 S N 3.731 119.473 115.700 0.071 0.000 2.430 96 S HA -0.379 4.089 4.470 -0.004 0.000 0.536 96 S C 1.417 176.103 174.600 0.143 0.000 0.920 96 S CA 2.441 60.700 58.200 0.099 0.000 3.374 96 S CB -1.021 62.220 63.200 0.069 0.000 2.344 96 S HN 1.053 nan 8.310 nan 0.000 0.568 97 Q N 0.734 120.600 119.800 0.109 0.000 2.225 97 Q HA 0.247 4.585 4.340 -0.004 0.000 0.222 97 Q C 1.123 177.171 176.000 0.080 0.000 0.887 97 Q CA 0.214 56.083 55.803 0.109 0.000 0.958 97 Q CB -0.417 28.361 28.738 0.067 0.000 1.058 97 Q HN 0.771 nan 8.270 nan 0.000 0.459 98 Y N 0.440 120.697 120.300 -0.071 0.000 2.114 98 Y HA -0.259 4.289 4.550 -0.004 0.000 0.282 98 Y C 0.875 176.653 175.900 -0.203 0.000 1.165 98 Y CA 1.899 59.872 58.100 -0.211 0.000 1.148 98 Y CB -0.213 38.011 38.460 -0.394 0.000 0.972 98 Y HN 0.300 nan 8.280 nan 0.000 0.504 99 W N 0.841 122.108 121.300 -0.055 0.000 2.374 99 W HA -0.111 4.546 4.660 -0.004 0.000 0.288 99 W C 2.620 179.050 176.519 -0.149 0.000 1.218 99 W CA 1.416 58.673 57.345 -0.147 0.000 1.245 99 W CB -0.312 29.159 29.460 0.018 0.000 1.126 99 W HN -0.040 nan 8.180 nan 0.000 0.545 100 K N 0.850 121.317 120.400 0.112 0.000 2.032 100 K HA -0.245 4.072 4.320 -0.004 0.000 0.209 100 K C 1.746 178.334 176.600 -0.019 0.000 1.048 100 K CA 2.042 58.360 56.287 0.052 0.000 0.927 100 K CB -0.144 32.384 32.500 0.047 0.000 0.712 100 K HN 0.023 nan 8.250 nan 0.000 0.441 101 E N -0.228 119.918 120.200 -0.091 0.000 2.058 101 E HA -0.182 4.165 4.350 -0.004 0.000 0.194 101 E C 1.885 178.390 176.600 -0.158 0.000 0.997 101 E CA 1.566 57.889 56.400 -0.127 0.000 0.801 101 E CB -0.013 29.587 29.700 -0.166 0.000 0.746 101 E HN 0.069 nan 8.360 nan 0.000 0.450 102 V N 0.896 120.643 119.914 -0.278 0.000 2.295 102 V HA -0.306 3.811 4.120 -0.004 0.000 0.246 102 V C 2.234 178.307 176.094 -0.034 0.000 1.049 102 V CA 1.920 64.089 62.300 -0.217 0.000 1.024 102 V CB -0.877 30.765 31.823 -0.302 0.000 0.648 102 V HN 0.383 nan 8.190 nan 0.000 0.447 103 A N -0.219 122.618 122.820 0.027 0.000 1.902 103 A HA -0.248 4.069 4.320 -0.004 0.000 0.217 103 A C 2.194 179.790 177.584 0.021 0.000 1.181 103 A CA 2.026 54.090 52.037 0.046 0.000 0.623 103 A CB -0.516 18.519 19.000 0.059 0.000 0.818 103 A HN 0.539 nan 8.150 nan 0.000 0.443 104 E N 0.270 120.474 120.200 0.007 0.000 2.110 104 E HA -0.147 4.201 4.350 -0.004 0.000 0.193 104 E C 1.894 178.501 176.600 0.011 0.000 0.988 104 E CA 1.671 58.077 56.400 0.010 0.000 0.804 104 E CB -0.205 29.497 29.700 0.003 0.000 0.745 104 E HN 0.627 nan 8.360 nan 0.000 0.458 105 K N -0.114 120.283 120.400 -0.006 0.000 1.987 105 K HA -0.149 4.169 4.320 -0.004 0.000 0.216 105 K C 2.352 178.962 176.600 0.017 0.000 1.051 105 K CA 1.879 58.165 56.287 -0.002 0.000 0.942 105 K CB -0.225 32.262 32.500 -0.021 0.000 0.722 105 K HN 0.032 nan 8.250 nan 0.000 0.444 106 R N 0.470 120.982 120.500 0.021 0.000 2.105 106 R HA -0.140 4.197 4.340 -0.004 0.000 0.239 106 R C 2.478 178.802 176.300 0.040 0.000 1.135 106 R CA 1.306 57.425 56.100 0.032 0.000 0.967 106 R CB -0.287 30.036 30.300 0.039 0.000 0.861 106 R HN 0.213 nan 8.270 nan 0.000 0.442 107 R N 1.550 122.073 120.500 0.039 0.000 2.091 107 R HA -0.160 4.177 4.340 -0.004 0.000 0.238 107 R C 1.770 178.123 176.300 0.089 0.000 1.136 107 R CA 1.639 57.768 56.100 0.047 0.000 0.959 107 R CB 0.014 30.336 30.300 0.037 0.000 0.856 107 R HN 0.176 nan 8.270 nan 0.000 0.437 108 K N -0.045 120.406 120.400 0.086 0.000 1.985 108 K HA -0.112 4.205 4.320 -0.004 0.000 0.210 108 K C 2.179 178.841 176.600 0.104 0.000 1.047 108 K CA 1.470 57.821 56.287 0.106 0.000 0.932 108 K CB -0.295 32.237 32.500 0.053 0.000 0.716 108 K HN 0.210 nan 8.250 nan 0.000 0.439 109 A N 1.741 124.600 122.820 0.065 0.000 1.948 109 A HA -0.194 4.123 4.320 -0.004 0.000 0.220 109 A C 2.159 179.790 177.584 0.078 0.000 1.177 109 A CA 1.455 53.525 52.037 0.056 0.000 0.636 109 A CB -0.633 18.390 19.000 0.038 0.000 0.815 109 A HN 0.298 nan 8.150 nan 0.000 0.449 110 L N -1.756 119.517 121.223 0.083 0.000 2.046 110 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 110 L C 2.274 179.225 176.870 0.135 0.000 1.077 110 L CA 2.264 57.152 54.840 0.080 0.000 0.747 110 L CB -0.807 41.281 42.059 0.048 0.000 0.896 110 L HN 0.481 nan 8.230 nan 0.000 0.432 111 Y N 1.019 121.322 120.300 0.006 0.000 2.030 111 Y HA -0.278 4.270 4.550 -0.004 0.000 0.274 111 Y C 2.599 178.504 175.900 0.007 0.000 1.153 111 Y CA 2.190 60.293 58.100 0.005 0.000 1.115 111 Y CB -0.638 37.824 38.460 0.003 0.000 0.969 111 Y HN 0.319 nan 8.280 nan 0.000 0.488 112 E N 0.148 120.468 120.200 0.201 0.000 2.130 112 E HA -0.242 4.105 4.350 -0.004 0.000 0.196 112 E C 2.361 179.016 176.600 0.091 0.000 0.998 112 E CA 1.194 57.632 56.400 0.063 0.000 0.806 112 E CB -0.694 29.004 29.700 -0.003 0.000 0.738 112 E HN 0.536 nan 8.360 nan 0.000 0.459 113 A N 1.291 124.169 122.820 0.097 0.000 1.883 113 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 113 A C 2.362 179.997 177.584 0.086 0.000 1.186 113 A CA 1.261 53.343 52.037 0.075 0.000 0.624 113 A CB -0.637 18.401 19.000 0.063 0.000 0.822 113 A HN 0.187 nan 8.150 nan 0.000 0.444 114 L N -0.914 120.375 121.223 0.110 0.000 2.109 114 L HA -0.137 4.201 4.340 -0.004 0.000 0.207 114 L C 2.588 179.527 176.870 0.116 0.000 1.086 114 L CA 1.686 56.583 54.840 0.095 0.000 0.760 114 L CB -0.698 41.397 42.059 0.059 0.000 0.910 114 L HN 0.504 nan 8.230 nan 0.000 0.437 115 K N 0.960 121.462 120.400 0.170 0.000 2.044 115 K HA -0.288 4.029 4.320 -0.004 0.000 0.210 115 K C 2.028 178.679 176.600 0.085 0.000 1.049 115 K CA 2.194 58.567 56.287 0.142 0.000 0.927 115 K CB 0.016 32.583 32.500 0.111 0.000 0.713 115 K HN 0.249 nan 8.250 nan 0.000 0.443 116 E N 0.294 120.536 120.200 0.070 0.000 2.107 116 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 116 E C 1.915 178.555 176.600 0.067 0.000 0.982 116 E CA 0.841 57.273 56.400 0.053 0.000 0.809 116 E CB -0.097 29.625 29.700 0.038 0.000 0.756 116 E HN 0.332 nan 8.360 nan 0.000 0.459 117 N N 0.574 119.324 118.700 0.083 0.000 2.149 117 N HA -0.261 4.477 4.740 -0.004 0.000 0.188 117 N C 1.802 177.412 175.510 0.166 0.000 1.019 117 N CA 1.358 54.480 53.050 0.120 0.000 0.857 117 N CB -0.003 38.555 38.487 0.119 0.000 0.997 117 N HN 0.304 nan 8.380 nan 0.000 0.426 118 E N 0.875 121.143 120.200 0.113 0.000 2.047 118 E HA -0.178 4.169 4.350 -0.004 0.000 0.191 118 E C 2.082 178.745 176.600 0.104 0.000 0.987 118 E CA 0.818 57.277 56.400 0.099 0.000 0.799 118 E CB -0.018 29.721 29.700 0.064 0.000 0.752 118 E HN 0.267 nan 8.360 nan 0.000 0.449 119 K N 0.788 121.234 120.400 0.077 0.000 2.000 119 K HA -0.224 4.094 4.320 -0.004 0.000 0.218 119 K C 2.216 178.850 176.600 0.057 0.000 1.053 119 K CA 1.838 58.158 56.287 0.056 0.000 0.946 119 K CB -0.389 32.135 32.500 0.039 0.000 0.723 119 K HN 0.169 nan 8.250 nan 0.000 0.446 120 L N 0.123 121.375 121.223 0.048 0.000 2.013 120 L HA -0.247 4.091 4.340 -0.004 0.000 0.212 120 L C 2.855 179.723 176.870 -0.004 0.000 1.073 120 L CA 1.493 56.336 54.840 0.006 0.000 0.753 120 L CB -1.073 40.972 42.059 -0.024 0.000 0.890 120 L HN 0.420 nan 8.230 nan 0.000 0.432 121 H N 0.399 119.475 119.070 0.010 0.000 2.353 121 H HA -0.173 4.380 4.556 -0.005 0.000 0.300 121 H C 2.253 177.586 175.328 0.007 0.000 1.090 121 H CA 1.687 57.740 56.048 0.008 0.000 1.327 121 H CB 0.154 29.921 29.762 0.008 0.000 1.383 121 H HN 0.253 nan 8.280 nan 0.000 0.508 122 K N 0.740 121.222 120.400 0.137 0.000 2.439 122 K HA -0.072 4.245 4.320 -0.004 0.000 0.197 122 K C 1.786 178.414 176.600 0.047 0.000 1.041 122 K CA 0.422 56.755 56.287 0.078 0.000 0.970 122 K CB 0.351 32.886 32.500 0.060 0.000 0.773 122 K HN 0.378 nan 8.250 nan 0.000 0.479 123 E N 0.715 120.936 120.200 0.035 0.000 2.014 123 E HA -0.155 4.192 4.350 -0.004 0.000 0.190 123 E C 2.000 178.605 176.600 0.007 0.000 0.980 123 E CA 1.295 57.704 56.400 0.015 0.000 0.807 123 E CB -0.229 29.473 29.700 0.003 0.000 0.770 123 E HN 0.403 nan 8.360 nan 0.000 0.451 124 I N 0.067 120.632 120.570 -0.007 0.000 2.399 124 I HA -0.295 3.872 4.170 -0.004 0.000 0.254 124 I C 2.305 178.428 176.117 0.010 0.000 1.146 124 I CA 1.608 62.899 61.300 -0.014 0.000 1.412 124 I CB -0.281 37.689 38.000 -0.051 0.000 1.076 124 I HN 0.142 nan 8.210 nan 0.000 0.432 125 E N 1.373 121.591 120.200 0.030 0.000 2.007 125 E HA -0.291 4.056 4.350 -0.004 0.000 0.194 125 E C 2.212 178.825 176.600 0.021 0.000 0.999 125 E CA 1.691 58.112 56.400 0.034 0.000 0.811 125 E CB -0.279 29.448 29.700 0.044 0.000 0.762 125 E HN 0.688 nan 8.360 nan 0.000 0.450 126 Q N -0.368 119.443 119.800 0.018 0.000 2.364 126 Q HA -0.101 4.237 4.340 -0.004 0.000 0.207 126 Q C 2.014 178.019 176.000 0.008 0.000 0.970 126 Q CA 0.655 56.465 55.803 0.012 0.000 0.888 126 Q CB 0.166 28.911 28.738 0.012 0.000 0.951 126 Q HN 0.181 nan 8.270 nan 0.000 0.469 127 K N 0.712 121.116 120.400 0.006 0.000 2.076 127 K HA -0.077 4.241 4.320 -0.004 0.000 0.204 127 K C 1.424 178.026 176.600 0.003 0.000 1.051 127 K CA 0.823 57.111 56.287 0.002 0.000 0.949 127 K CB -0.060 32.439 32.500 -0.003 0.000 0.726 127 K HN 0.176 nan 8.250 nan 0.000 0.443 128 D N 1.184 121.587 120.400 0.005 0.000 2.219 128 D HA -0.080 4.558 4.640 -0.004 0.000 0.205 128 D C 1.514 177.818 176.300 0.007 0.000 0.970 128 D CA 0.597 54.601 54.000 0.006 0.000 0.851 128 D CB -0.012 40.794 40.800 0.009 0.000 0.943 128 D HN 0.121 nan 8.370 nan 0.000 0.488 129 N N 0.954 119.659 118.700 0.008 0.000 2.120 129 N HA -0.168 4.570 4.740 -0.004 0.000 0.188 129 N C 1.760 177.273 175.510 0.005 0.000 1.024 129 N CA 0.787 53.841 53.050 0.007 0.000 0.852 129 N CB -0.230 38.262 38.487 0.008 0.000 1.003 129 N HN 0.237 nan 8.380 nan 0.000 0.424 130 E N 0.999 121.202 120.200 0.005 0.000 2.047 130 E HA 0.036 4.384 4.350 -0.004 0.000 0.191 130 E C 2.053 178.655 176.600 0.003 0.000 0.987 130 E CA 0.493 56.895 56.400 0.004 0.000 0.799 130 E CB -0.244 29.458 29.700 0.003 0.000 0.752 130 E HN 0.268 nan 8.360 nan 0.000 0.449 131 I N 0.169 120.741 120.570 0.003 0.000 2.118 131 I HA -0.370 3.798 4.170 -0.004 0.000 0.241 131 I C 2.249 178.368 176.117 0.003 0.000 1.070 131 I CA 1.464 62.765 61.300 0.003 0.000 1.327 131 I CB -0.401 37.600 38.000 0.002 0.000 1.034 131 I HN 0.221 nan 8.210 nan 0.000 0.405 132 A N 0.286 123.108 122.820 0.004 0.000 1.872 132 A HA -0.226 4.092 4.320 -0.004 0.000 0.214 132 A C 2.399 179.985 177.584 0.003 0.000 1.187 132 A CA 1.466 53.505 52.037 0.003 0.000 0.614 132 A CB -0.667 18.336 19.000 0.004 0.000 0.826 132 A HN 0.363 nan 8.150 nan 0.000 0.442 133 R N -0.254 120.248 120.500 0.003 0.000 2.133 133 R HA -0.183 4.155 4.340 -0.004 0.000 0.247 133 R C 1.852 178.154 176.300 0.003 0.000 1.151 133 R CA 1.945 58.047 56.100 0.003 0.000 0.971 133 R CB -0.429 29.873 30.300 0.004 0.000 0.866 133 R HN 0.549 nan 8.270 nan 0.000 0.447 134 L N 0.305 121.530 121.223 0.003 0.000 2.049 134 L HA -0.104 4.234 4.340 -0.004 0.000 0.203 134 L C 2.572 179.444 176.870 0.003 0.000 1.074 134 L CA 1.295 56.137 54.840 0.003 0.000 0.749 134 L CB -0.428 41.633 42.059 0.003 0.000 0.907 134 L HN 0.123 nan 8.230 nan 0.000 0.439 135 K N 0.375 120.777 120.400 0.003 0.000 2.089 135 K HA -0.284 4.034 4.320 -0.004 0.000 0.210 135 K C 2.136 178.738 176.600 0.003 0.000 1.048 135 K CA 1.638 57.926 56.287 0.003 0.000 0.926 135 K CB -0.218 32.284 32.500 0.003 0.000 0.714 135 K HN 0.219 nan 8.250 nan 0.000 0.448 136 K N 1.594 121.996 120.400 0.003 0.000 2.026 136 K HA -0.192 4.126 4.320 -0.004 0.000 0.208 136 K C 1.821 178.422 176.600 0.003 0.000 1.048 136 K CA 1.636 57.924 56.287 0.002 0.000 0.929 136 K CB 0.055 32.556 32.500 0.002 0.000 0.713 136 K HN 0.165 nan 8.250 nan 0.000 0.439 137 E N 0.296 120.498 120.200 0.003 0.000 2.110 137 E HA -0.173 4.174 4.350 -0.004 0.000 0.193 137 E C 1.896 178.499 176.600 0.006 0.000 0.988 137 E CA 1.203 57.605 56.400 0.004 0.000 0.804 137 E CB -0.145 29.557 29.700 0.004 0.000 0.745 137 E HN 0.434 nan 8.360 nan 0.000 0.458 138 N N 0.814 119.518 118.700 0.006 0.000 2.043 138 N HA -0.210 4.528 4.740 -0.004 0.000 0.193 138 N C 1.925 177.439 175.510 0.007 0.000 1.037 138 N CA 0.965 54.020 53.050 0.007 0.000 0.851 138 N CB -0.046 38.445 38.487 0.006 0.000 1.027 138 N HN 0.012 nan 8.380 nan 0.000 0.422 139 K N 1.571 121.974 120.400 0.006 0.000 2.113 139 K HA -0.213 4.105 4.320 -0.004 0.000 0.208 139 K C 1.458 178.061 176.600 0.006 0.000 1.047 139 K CA 1.464 57.754 56.287 0.005 0.000 0.928 139 K CB 0.016 32.518 32.500 0.002 0.000 0.716 139 K HN 0.308 nan 8.250 nan 0.000 0.446 140 E N 0.441 120.644 120.200 0.005 0.000 2.077 140 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 140 E C 2.121 178.727 176.600 0.011 0.000 0.989 140 E CA 1.244 57.647 56.400 0.005 0.000 0.800 140 E CB -0.028 29.674 29.700 0.004 0.000 0.746 140 E HN 0.347 nan 8.360 nan 0.000 0.452 141 L N 0.234 121.465 121.223 0.014 0.000 2.162 141 L HA 0.042 4.380 4.340 -0.004 0.000 0.205 141 L C 2.609 179.494 176.870 0.026 0.000 1.086 141 L CA 0.536 55.388 54.840 0.021 0.000 0.778 141 L CB -0.441 41.629 42.059 0.018 0.000 0.928 141 L HN 0.096 nan 8.230 nan 0.000 0.446 142 A N 0.244 123.076 122.820 0.020 0.000 1.986 142 A HA -0.282 4.036 4.320 -0.004 0.000 0.220 142 A C 2.237 179.837 177.584 0.027 0.000 1.171 142 A CA 2.078 54.128 52.037 0.021 0.000 0.640 142 A CB -0.494 18.514 19.000 0.014 0.000 0.811 142 A HN 0.493 nan 8.150 nan 0.000 0.451 143 E N -0.468 119.747 120.200 0.025 0.000 2.107 143 E HA -0.097 4.251 4.350 -0.004 0.000 0.191 143 E C 1.795 178.429 176.600 0.057 0.000 0.982 143 E CA 1.197 57.614 56.400 0.028 0.000 0.809 143 E CB -0.047 29.661 29.700 0.012 0.000 0.756 143 E HN 0.350 nan 8.360 nan 0.000 0.459 144 V N 1.014 120.963 119.914 0.058 0.000 2.453 144 V HA -0.188 3.930 4.120 -0.004 0.000 0.247 144 V C 2.375 178.542 176.094 0.121 0.000 1.048 144 V CA 1.558 63.916 62.300 0.097 0.000 1.049 144 V CB -0.516 31.348 31.823 0.069 0.000 0.672 144 V HN 0.400 nan 8.190 nan 0.000 0.457 145 A N -0.511 122.354 122.820 0.075 0.000 1.933 145 A HA -0.249 4.068 4.320 -0.004 0.000 0.218 145 A C 2.312 179.939 177.584 0.071 0.000 1.175 145 A CA 1.817 53.891 52.037 0.061 0.000 0.628 145 A CB -0.455 18.568 19.000 0.039 0.000 0.814 145 A HN 0.505 nan 8.150 nan 0.000 0.444 146 E N -0.576 119.671 120.200 0.078 0.000 2.110 146 E HA -0.244 4.104 4.350 -0.004 0.000 0.193 146 E C 1.857 178.541 176.600 0.139 0.000 0.988 146 E CA 1.340 57.787 56.400 0.078 0.000 0.804 146 E CB -0.415 29.315 29.700 0.049 0.000 0.745 146 E HN 0.872 nan 8.360 nan 0.000 0.458 147 H N -0.004 119.111 119.070 0.074 0.000 2.395 147 H HA -0.064 4.492 4.556 0.000 0.000 0.299 147 H C 2.198 177.613 175.328 0.145 0.000 1.070 147 H CA 1.440 57.567 56.048 0.132 0.000 1.356 147 H CB 0.229 30.047 29.762 0.093 0.000 1.401 147 H HN 0.130 nan 8.280 nan 0.000 0.524 148 V N 1.067 120.967 119.914 -0.023 0.000 2.323 148 V HA -0.207 3.911 4.120 -0.004 0.000 0.244 148 V C 2.097 178.157 176.094 -0.056 0.000 1.041 148 V CA 1.794 64.034 62.300 -0.100 0.000 1.025 148 V CB -0.330 31.482 31.823 -0.018 0.000 0.656 148 V HN 0.467 nan 8.190 nan 0.000 0.451 149 Q N -1.121 118.687 119.800 0.014 0.000 2.197 149 Q HA -0.263 4.074 4.340 -0.004 0.000 0.207 149 Q C 2.122 178.163 176.000 0.068 0.000 0.984 149 Q CA 2.376 58.198 55.803 0.033 0.000 0.869 149 Q CB -0.423 28.344 28.738 0.048 0.000 0.906 149 Q HN 0.860 nan 8.270 nan 0.000 0.426 150 Y N 0.682 120.937 120.300 -0.075 0.000 2.163 150 Y HA -0.133 4.415 4.550 -0.003 0.000 0.288 150 Y C 1.994 177.831 175.900 -0.105 0.000 1.136 150 Y CA 1.376 59.432 58.100 -0.072 0.000 1.147 150 Y CB -0.253 38.176 38.460 -0.051 0.000 0.987 150 Y HN 0.009 nan 8.280 nan 0.000 0.509 151 M N -0.372 119.046 119.600 -0.304 0.000 2.159 151 M HA -0.207 4.271 4.480 -0.004 0.000 0.263 151 M C 2.427 178.596 176.300 -0.217 0.000 1.063 151 M CA 1.687 56.771 55.300 -0.360 0.000 1.110 151 M CB -0.488 31.914 32.600 -0.329 0.000 1.374 151 M HN 0.392 nan 8.290 nan 0.000 0.411 152 A N 0.365 123.105 122.820 -0.132 0.000 1.873 152 A HA -0.231 4.087 4.320 -0.004 0.000 0.218 152 A C 1.933 179.471 177.584 -0.076 0.000 1.193 152 A CA 2.005 53.994 52.037 -0.080 0.000 0.629 152 A CB -0.829 18.145 19.000 -0.043 0.000 0.826 152 A HN 0.541 nan 8.150 nan 0.000 0.447 153 E N -0.532 119.629 120.200 -0.065 0.000 2.085 153 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 153 E C 2.034 178.580 176.600 -0.090 0.000 0.994 153 E CA 1.213 57.585 56.400 -0.046 0.000 0.801 153 E CB -0.300 29.409 29.700 0.015 0.000 0.743 153 E HN 0.632 nan 8.360 nan 0.000 0.453 154 L N 0.711 121.825 121.223 -0.182 0.000 1.994 154 L HA -0.223 4.115 4.340 -0.004 0.000 0.208 154 L C 2.469 179.267 176.870 -0.121 0.000 1.071 154 L CA 1.138 55.862 54.840 -0.192 0.000 0.745 154 L CB -0.300 41.570 42.059 -0.316 0.000 0.892 154 L HN 0.159 nan 8.230 nan 0.000 0.431 155 I N -0.612 119.889 120.570 -0.116 0.000 2.208 155 I HA -0.321 3.847 4.170 -0.004 0.000 0.245 155 I C 2.448 178.532 176.117 -0.056 0.000 1.097 155 I CA 1.198 62.451 61.300 -0.078 0.000 1.363 155 I CB -0.342 37.615 38.000 -0.072 0.000 1.051 155 I HN 0.300 nan 8.210 nan 0.000 0.413 156 E N 0.897 121.065 120.200 -0.054 0.000 2.086 156 E HA -0.285 4.062 4.350 -0.004 0.000 0.200 156 E C 2.341 178.923 176.600 -0.031 0.000 1.012 156 E CA 1.650 58.028 56.400 -0.036 0.000 0.812 156 E CB -0.092 29.590 29.700 -0.029 0.000 0.743 156 E HN 0.253 nan 8.360 nan 0.000 0.453 157 R N -0.293 120.185 120.500 -0.036 0.000 2.100 157 R HA 0.028 4.365 4.340 -0.004 0.000 0.220 157 R C 2.348 178.631 176.300 -0.029 0.000 1.091 157 R CA 0.609 56.692 56.100 -0.028 0.000 0.986 157 R CB -0.181 30.103 30.300 -0.027 0.000 0.888 157 R HN 0.249 nan 8.270 nan 0.000 0.444 158 L N 1.300 122.499 121.223 -0.039 0.000 2.265 158 L HA -0.162 4.176 4.340 -0.004 0.000 0.215 158 L C 1.487 178.341 176.870 -0.027 0.000 1.117 158 L CA 0.869 55.688 54.840 -0.035 0.000 0.782 158 L CB -0.223 41.809 42.059 -0.044 0.000 0.914 158 L HN 0.260 nan 8.230 nan 0.000 0.441 159 N N -0.385 118.299 118.700 -0.026 0.000 2.333 159 N HA 0.069 4.807 4.740 -0.004 0.000 0.178 159 N C 0.877 176.378 175.510 -0.016 0.000 1.018 159 N CA 1.015 54.052 53.050 -0.020 0.000 0.882 159 N CB 0.397 38.871 38.487 -0.021 0.000 0.984 159 N HN 0.355 nan 8.380 nan 0.000 0.434 160 G N 0.000 108.791 108.800 -0.015 0.000 5.446 160 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 160 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 160 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925