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 1rdi_1_1 DATA FIRST_RESID 115 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTENVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF S 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.025 176.600 -0.959 0.000 0.988 115 K CA 0.000 55.833 56.287 -0.756 0.000 0.838 115 K CB 0.000 32.076 32.500 -0.706 0.000 1.064 116 Y N 1.300 121.335 120.300 -0.441 0.000 2.377 116 Y HA 0.586 5.136 4.550 -0.001 0.000 0.339 116 Y C -0.464 175.241 175.900 -0.326 0.000 1.011 116 Y CA -0.812 57.120 58.100 -0.279 0.000 1.093 116 Y CB 0.964 39.402 38.460 -0.037 0.000 1.201 116 Y HN 0.314 nan 8.280 nan 0.000 0.455 117 F N 3.212 123.329 119.950 0.278 0.000 2.482 117 F HA 0.709 5.235 4.527 -0.002 0.000 0.331 117 F C -0.297 175.630 175.800 0.211 0.000 1.115 117 F CA -1.128 56.997 58.000 0.208 0.000 0.955 117 F CB 1.550 40.614 39.000 0.106 0.000 1.136 117 F HN 0.259 nan 8.300 nan 0.000 0.452 118 M N 2.065 121.919 119.600 0.424 0.000 2.393 118 M HA 0.404 4.883 4.480 -0.002 0.000 0.299 118 M C -0.519 175.921 176.300 0.233 0.000 1.103 118 M CA -0.635 54.835 55.300 0.284 0.000 0.910 118 M CB 2.550 35.306 32.600 0.261 0.000 1.659 118 M HN 0.519 nan 8.290 nan 0.000 0.445 119 S N 1.111 116.906 115.700 0.158 0.000 2.565 119 S HA 0.672 5.141 4.470 -0.002 0.000 0.290 119 S C -0.097 174.567 174.600 0.108 0.000 1.150 119 S CA -0.654 57.619 58.200 0.122 0.000 1.058 119 S CB 1.120 64.373 63.200 0.087 0.000 1.032 119 S HN 0.745 nan 8.310 nan 0.000 0.510 120 S N 2.245 118.008 115.700 0.104 0.000 2.645 120 S HA 0.325 4.794 4.470 -0.002 0.000 0.266 120 S C 1.241 175.884 174.600 0.071 0.000 1.258 120 S CA -0.113 58.141 58.200 0.091 0.000 0.990 120 S CB 0.915 64.176 63.200 0.100 0.000 0.967 120 S HN 1.175 nan 8.310 nan 0.000 0.556 121 V N -1.944 118.005 119.914 0.059 0.000 3.263 121 V HA 0.384 4.503 4.120 -0.002 0.000 0.248 121 V C 0.721 176.840 176.094 0.042 0.000 1.145 121 V CA -0.151 62.176 62.300 0.045 0.000 1.107 121 V CB -0.850 30.994 31.823 0.036 0.000 0.797 121 V HN 0.721 nan 8.190 nan 0.000 0.467 122 R N 0.800 121.329 120.500 0.048 0.000 2.720 122 R HA 0.654 4.992 4.340 -0.002 0.000 0.272 122 R C -0.538 175.795 176.300 0.056 0.000 0.991 122 R CA -0.817 55.309 56.100 0.042 0.000 1.010 122 R CB 1.454 31.776 30.300 0.037 0.000 1.141 122 R HN 0.309 nan 8.270 nan 0.000 0.494 123 R N 1.754 122.278 120.500 0.040 0.000 2.500 123 R HA 0.524 4.863 4.340 -0.002 0.000 0.277 123 R C 0.072 176.409 176.300 0.062 0.000 1.026 123 R CA -0.399 55.728 56.100 0.046 0.000 1.058 123 R CB 1.241 31.530 30.300 -0.018 0.000 1.078 123 R HN 0.631 nan 8.270 nan 0.000 0.509 124 M N -0.873 118.800 119.600 0.123 0.000 2.694 124 M HA 0.463 4.942 4.480 -0.002 0.000 0.276 124 M C -3.082 173.388 176.300 0.284 0.000 1.167 124 M CA -2.357 53.028 55.300 0.141 0.000 0.849 124 M CB 2.322 34.993 32.600 0.118 0.000 1.705 124 M HN 0.178 nan 8.290 nan 0.000 0.504 125 P HA 0.205 nan 4.420 nan 0.000 0.274 125 P C 0.562 177.899 177.300 0.061 0.000 1.256 125 P CA -0.561 62.697 63.100 0.263 0.000 0.795 125 P CB 0.622 32.391 31.700 0.116 0.000 1.038 126 L N 1.995 123.035 121.223 -0.304 0.000 2.042 126 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 126 L C 1.678 178.380 176.870 -0.281 0.000 1.076 126 L CA 2.133 56.561 54.840 -0.686 0.000 0.749 126 L CB -1.145 40.446 42.059 -0.780 0.000 0.893 126 L HN 0.336 nan 8.230 nan 0.000 0.432 127 N N -0.985 117.628 118.700 -0.144 0.000 2.104 127 N HA -0.267 4.472 4.740 -0.002 0.000 0.190 127 N C 1.949 177.429 175.510 -0.051 0.000 1.024 127 N CA 1.444 54.446 53.050 -0.080 0.000 0.853 127 N CB -0.235 38.226 38.487 -0.042 0.000 1.008 127 N HN 0.319 nan 8.380 nan 0.000 0.424 128 R N 0.851 121.337 120.500 -0.025 0.000 2.115 128 R HA 0.016 4.355 4.340 -0.002 0.000 0.226 128 R C 2.109 178.415 176.300 0.010 0.000 1.100 128 R CA 1.064 57.167 56.100 0.005 0.000 0.980 128 R CB -0.082 30.236 30.300 0.030 0.000 0.875 128 R HN 0.166 nan 8.270 nan 0.000 0.445 129 A N 1.298 124.114 122.820 -0.006 0.000 1.877 129 A HA -0.153 4.165 4.320 -0.002 0.000 0.216 129 A C 1.937 179.510 177.584 -0.020 0.000 1.186 129 A CA 1.476 53.520 52.037 0.013 0.000 0.620 129 A CB -0.341 18.657 19.000 -0.003 0.000 0.822 129 A HN 0.307 nan 8.150 nan 0.000 0.443 130 K N -0.380 119.978 120.400 -0.070 0.000 2.063 130 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 130 K C 2.318 178.904 176.600 -0.023 0.000 1.048 130 K CA 1.168 57.419 56.287 -0.060 0.000 0.928 130 K CB -0.342 32.111 32.500 -0.078 0.000 0.713 130 K HN 0.450 nan 8.250 nan 0.000 0.442 131 A N 1.477 124.290 122.820 -0.012 0.000 1.902 131 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 131 A C 2.091 179.692 177.584 0.028 0.000 1.181 131 A CA 1.192 53.233 52.037 0.006 0.000 0.623 131 A CB -0.506 18.498 19.000 0.007 0.000 0.818 131 A HN 0.250 nan 8.150 nan 0.000 0.443 132 L N 0.023 121.269 121.223 0.038 0.000 1.994 132 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 132 L C 2.473 179.401 176.870 0.097 0.000 1.071 132 L CA 2.447 57.327 54.840 0.067 0.000 0.745 132 L CB -1.040 41.065 42.059 0.076 0.000 0.892 132 L HN 0.468 nan 8.230 nan 0.000 0.431 133 c N -0.957 117.689 118.600 0.076 0.000 2.429 133 c HA -0.095 4.473 4.570 -0.002 0.000 0.277 133 c C 2.876 177.011 174.090 0.076 0.000 1.262 133 c CA 1.067 57.441 56.329 0.074 0.000 1.733 133 c CB -1.318 41.158 42.510 -0.056 0.000 2.010 133 c HN 0.640 nan 8.230 nan 0.000 0.483 134 S N 0.470 116.191 115.700 0.036 0.000 2.399 134 S HA -0.170 4.299 4.470 -0.002 0.000 0.231 134 S C 1.822 176.463 174.600 0.069 0.000 1.022 134 S CA 1.480 59.702 58.200 0.037 0.000 0.983 134 S CB -0.352 62.855 63.200 0.012 0.000 0.803 134 S HN 0.684 nan 8.310 nan 0.000 0.480 135 E N 1.550 121.795 120.200 0.076 0.000 2.110 135 E HA -0.047 4.302 4.350 -0.002 0.000 0.193 135 E C 1.139 177.795 176.600 0.094 0.000 0.988 135 E CA 1.027 57.470 56.400 0.071 0.000 0.804 135 E CB -0.198 29.539 29.700 0.061 0.000 0.745 135 E HN 0.459 nan 8.360 nan 0.000 0.458 136 L N 0.415 121.736 121.223 0.163 0.000 2.728 136 L HA 0.214 4.553 4.340 -0.002 0.000 0.235 136 L C -0.035 177.004 176.870 0.280 0.000 1.197 136 L CA 0.065 55.015 54.840 0.183 0.000 0.992 136 L CB -0.228 41.923 42.059 0.153 0.000 1.263 136 L HN 0.122 nan 8.230 nan 0.000 0.484 137 Q N -0.450 119.472 119.800 0.204 0.000 2.487 137 Q HA -0.174 4.164 4.340 -0.002 0.000 0.279 137 Q C 0.458 176.573 176.000 0.192 0.000 1.228 137 Q CA 0.510 56.411 55.803 0.164 0.000 0.873 137 Q CB -1.798 27.015 28.738 0.125 0.000 1.260 137 Q HN 0.663 nan 8.270 nan 0.000 0.471 138 G N -0.969 107.901 108.800 0.118 0.000 3.175 138 G HA2 0.782 4.740 3.960 -0.002 0.000 0.255 138 G HA3 0.782 4.740 3.960 -0.002 0.000 0.255 138 G C -0.932 173.808 174.900 -0.266 0.000 1.352 138 G CA 0.309 45.215 45.100 -0.322 0.000 1.037 138 G HN 0.033 nan 8.290 nan 0.000 0.556 139 T N -1.777 112.556 114.554 -0.369 0.000 2.841 139 T HA 0.464 4.813 4.350 -0.002 0.000 0.296 139 T C -0.687 173.899 174.700 -0.191 0.000 1.166 139 T CA -0.367 61.614 62.100 -0.198 0.000 1.007 139 T CB 1.486 70.278 68.868 -0.127 0.000 1.253 139 T HN 0.499 nan 8.240 nan 0.000 0.511 140 V N 2.963 122.812 119.914 -0.109 0.000 2.585 140 V HA 0.429 4.548 4.120 -0.002 0.000 0.296 140 V C 1.224 177.286 176.094 -0.054 0.000 1.035 140 V CA -0.232 62.027 62.300 -0.069 0.000 1.084 140 V CB 0.304 32.088 31.823 -0.065 0.000 0.953 140 V HN 1.094 nan 8.190 nan 0.000 0.483 141 A N 4.478 127.292 122.820 -0.011 0.000 2.566 141 A HA 0.354 4.673 4.320 -0.002 0.000 0.245 141 A C 0.624 178.177 177.584 -0.051 0.000 1.056 141 A CA 0.317 52.377 52.037 0.039 0.000 0.757 141 A CB -0.296 18.725 19.000 0.035 0.000 0.979 141 A HN 0.880 nan 8.150 nan 0.000 0.508 142 T N 6.252 120.808 114.554 0.003 0.000 2.934 142 T HA 0.479 4.828 4.350 -0.002 0.000 0.328 142 T C -2.768 171.952 174.700 0.032 0.000 1.068 142 T CA -0.836 61.240 62.100 -0.039 0.000 1.018 142 T CB 1.259 70.121 68.868 -0.009 0.000 1.009 142 T HN 0.584 nan 8.240 nan 0.000 0.471 143 P HA 0.256 nan 4.420 nan 0.000 0.271 143 P C 0.266 177.684 177.300 0.196 0.000 1.220 143 P CA -0.505 62.652 63.100 0.096 0.000 0.768 143 P CB 1.154 32.955 31.700 0.170 0.000 0.848 144 R N 2.160 122.699 120.500 0.064 0.000 2.334 144 R HA 0.163 4.502 4.340 -0.002 0.000 0.212 144 R C 0.407 176.600 176.300 -0.180 0.000 0.897 144 R CA 0.222 56.352 56.100 0.049 0.000 1.056 144 R CB -0.518 29.803 30.300 0.035 0.000 1.046 144 R HN 0.677 nan 8.270 nan 0.000 0.513 145 N N -2.756 115.612 118.700 -0.552 0.000 3.179 145 N HA 0.241 4.980 4.740 -0.002 0.000 0.250 145 N C 0.077 174.915 175.510 -1.120 0.000 1.507 145 N CA -0.130 52.326 53.050 -0.989 0.000 0.883 145 N CB 0.202 38.452 38.487 -0.396 0.000 1.435 145 N HN -0.212 nan 8.380 nan 0.000 0.532 146 A N -0.490 121.827 122.820 -0.838 0.000 2.019 146 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 146 A C 1.436 178.915 177.584 -0.176 0.000 1.164 146 A CA 1.668 53.503 52.037 -0.337 0.000 0.644 146 A CB -0.851 18.077 19.000 -0.120 0.000 0.805 146 A HN 0.731 nan 8.150 nan 0.000 0.449 147 E N 0.163 120.263 120.200 -0.168 0.000 2.072 147 E HA -0.107 4.241 4.350 -0.002 0.000 0.190 147 E C 1.922 178.487 176.600 -0.059 0.000 0.982 147 E CA 1.405 57.757 56.400 -0.081 0.000 0.803 147 E CB -0.266 29.400 29.700 -0.057 0.000 0.755 147 E HN 0.742 nan 8.360 nan 0.000 0.453 148 E N 0.225 120.377 120.200 -0.078 0.000 2.106 148 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 148 E C 1.837 178.338 176.600 -0.166 0.000 0.984 148 E CA 0.861 57.234 56.400 -0.045 0.000 0.806 148 E CB -0.123 29.593 29.700 0.027 0.000 0.750 148 E HN 0.152 nan 8.360 nan 0.000 0.458 149 N N 0.810 119.451 118.700 -0.099 0.000 2.084 149 N HA -0.206 4.532 4.740 -0.002 0.000 0.190 149 N C 1.838 177.320 175.510 -0.046 0.000 1.030 149 N CA 1.219 54.270 53.050 0.002 0.000 0.849 149 N CB 0.066 38.666 38.487 0.189 0.000 1.012 149 N HN -0.103 nan 8.380 nan 0.000 0.423 150 R N 0.582 121.056 120.500 -0.042 0.000 2.081 150 R HA 0.097 4.435 4.340 -0.002 0.000 0.235 150 R C 1.905 178.175 176.300 -0.051 0.000 1.131 150 R CA 1.662 57.743 56.100 -0.031 0.000 0.960 150 R CB -1.027 29.263 30.300 -0.016 0.000 0.856 150 R HN 0.283 nan 8.270 nan 0.000 0.436 151 A N 0.506 123.286 122.820 -0.067 0.000 1.908 151 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 151 A C 2.323 179.817 177.584 -0.150 0.000 1.181 151 A CA 1.800 53.813 52.037 -0.039 0.000 0.627 151 A CB -0.641 18.407 19.000 0.080 0.000 0.818 151 A HN 0.384 nan 8.150 nan 0.000 0.445 152 I N -0.879 119.459 120.570 -0.387 0.000 2.252 152 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 152 I C 2.798 178.817 176.117 -0.162 0.000 1.102 152 I CA 1.639 62.695 61.300 -0.406 0.000 1.385 152 I CB -0.406 37.274 38.000 -0.534 0.000 1.064 152 I HN 0.514 nan 8.210 nan 0.000 0.414 153 Q N 1.147 120.880 119.800 -0.111 0.000 2.061 153 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 153 Q C 1.960 177.944 176.000 -0.027 0.000 0.984 153 Q CA 1.881 57.654 55.803 -0.050 0.000 0.846 153 Q CB 0.009 28.734 28.738 -0.022 0.000 0.902 153 Q HN 0.480 nan 8.270 nan 0.000 0.421 154 N N -0.047 118.641 118.700 -0.020 0.000 2.166 154 N HA -0.143 4.595 4.740 -0.002 0.000 0.186 154 N C 1.574 177.096 175.510 0.021 0.000 1.019 154 N CA 1.093 54.147 53.050 0.006 0.000 0.856 154 N CB -0.402 38.096 38.487 0.018 0.000 0.993 154 N HN 0.136 nan 8.380 nan 0.000 0.426 155 V N 0.442 120.372 119.914 0.025 0.000 2.719 155 V HA 0.201 4.319 4.120 -0.002 0.000 0.252 155 V C 0.567 176.685 176.094 0.040 0.000 1.065 155 V CA 0.539 62.871 62.300 0.054 0.000 1.086 155 V CB -0.594 31.292 31.823 0.105 0.000 0.700 155 V HN 0.253 nan 8.190 nan 0.000 0.467 156 A N 0.012 122.841 122.820 0.014 0.000 2.354 156 A HA 0.318 4.637 4.320 -0.002 0.000 0.281 156 A C 0.953 178.545 177.584 0.013 0.000 1.174 156 A CA -0.185 51.859 52.037 0.012 0.000 0.828 156 A CB 0.226 19.217 19.000 -0.014 0.000 1.099 156 A HN 0.472 nan 8.150 nan 0.000 0.516 157 K N 0.739 121.152 120.400 0.022 0.000 2.426 157 K HA 0.067 4.386 4.320 -0.002 0.000 0.193 157 K C -0.292 176.318 176.600 0.018 0.000 1.028 157 K CA 0.439 56.738 56.287 0.020 0.000 1.047 157 K CB 0.227 32.741 32.500 0.024 0.000 0.821 157 K HN 0.835 nan 8.250 nan 0.000 0.513 158 D N -1.421 118.989 120.400 0.017 0.000 2.768 158 D HA 0.084 4.723 4.640 -0.002 0.000 0.327 158 D C -1.090 175.216 176.300 0.009 0.000 1.302 158 D CA -0.655 53.357 54.000 0.020 0.000 0.897 158 D CB 1.469 42.289 40.800 0.033 0.000 1.420 158 D HN -0.340 nan 8.370 nan 0.000 0.494 159 V N 0.649 120.572 119.914 0.015 0.000 2.584 159 V HA 0.431 4.549 4.120 -0.002 0.000 0.303 159 V C 0.522 176.577 176.094 -0.065 0.000 1.035 159 V CA 0.757 63.031 62.300 -0.043 0.000 1.172 159 V CB -0.090 31.724 31.823 -0.014 0.000 0.896 159 V HN 0.616 nan 8.190 nan 0.000 0.486 160 A N 5.343 128.067 122.820 -0.161 0.000 2.475 160 A HA 0.811 5.129 4.320 -0.002 0.000 0.301 160 A C -0.824 176.639 177.584 -0.201 0.000 1.059 160 A CA -0.649 51.313 52.037 -0.125 0.000 0.710 160 A CB 0.905 19.886 19.000 -0.031 0.000 1.288 160 A HN 0.497 nan 8.150 nan 0.000 0.408 161 F N 0.700 120.594 119.950 -0.093 0.000 2.553 161 F HA 0.401 4.926 4.527 -0.003 0.000 0.356 161 F C 0.562 176.253 175.800 -0.182 0.000 1.142 161 F CA 0.539 58.457 58.000 -0.137 0.000 1.322 161 F CB 0.472 39.456 39.000 -0.026 0.000 1.126 161 F HN 0.359 nan 8.300 nan 0.000 0.599 162 L N 1.035 122.262 121.223 0.005 0.000 2.319 162 L HA 0.505 4.844 4.340 -0.002 0.000 0.267 162 L C 0.784 177.580 176.870 -0.123 0.000 1.011 162 L CA -1.011 53.721 54.840 -0.179 0.000 0.818 162 L CB 1.750 43.517 42.059 -0.487 0.000 1.316 162 L HN 0.687 nan 8.230 nan 0.000 0.432 163 G N 2.577 111.300 108.800 -0.129 0.000 3.401 163 G HA2 0.448 4.407 3.960 -0.002 0.000 0.251 163 G HA3 0.448 4.407 3.960 -0.002 0.000 0.251 163 G C -0.213 174.642 174.900 -0.075 0.000 0.960 163 G CA 0.102 45.147 45.100 -0.092 0.000 1.900 163 G HN 0.318 nan 8.290 nan 0.000 0.645 164 I N 0.740 121.268 120.570 -0.070 0.000 2.619 164 I HA 0.532 4.700 4.170 -0.002 0.000 0.292 164 I C -0.150 176.052 176.117 0.142 0.000 1.100 164 I CA -0.741 60.572 61.300 0.023 0.000 1.043 164 I CB 2.819 40.781 38.000 -0.064 0.000 1.239 164 I HN 0.218 nan 8.210 nan 0.000 0.420 165 T N -0.145 114.526 114.554 0.196 0.000 2.843 165 T HA 0.398 4.747 4.350 -0.002 0.000 0.302 165 T C -1.049 173.662 174.700 0.019 0.000 1.232 165 T CA -0.699 61.507 62.100 0.178 0.000 1.009 165 T CB 2.134 71.031 68.868 0.050 0.000 1.254 165 T HN 0.660 nan 8.240 nan 0.000 0.504 166 D N 0.103 120.385 120.400 -0.197 0.000 2.788 166 D HA 0.148 4.787 4.640 -0.002 0.000 0.289 166 D C 1.063 177.230 176.300 -0.222 0.000 1.340 166 D CA -0.342 53.373 54.000 -0.474 0.000 0.831 166 D CB 0.803 40.900 40.800 -1.173 0.000 1.103 166 D HN 0.443 nan 8.370 nan 0.000 0.476 167 Q N 1.268 121.004 119.800 -0.107 0.000 2.119 167 Q HA -0.050 4.289 4.340 -0.002 0.000 0.201 167 Q C 1.899 177.859 176.000 -0.066 0.000 0.972 167 Q CA 1.642 57.406 55.803 -0.065 0.000 0.847 167 Q CB 0.051 28.768 28.738 -0.035 0.000 0.903 167 Q HN 0.264 nan 8.270 nan 0.000 0.433 168 R N -1.029 119.430 120.500 -0.069 0.000 2.062 168 R HA 0.042 4.380 4.340 -0.002 0.000 0.231 168 R C 0.148 176.409 176.300 -0.064 0.000 1.136 168 R CA 1.498 57.565 56.100 -0.055 0.000 0.948 168 R CB 0.103 30.377 30.300 -0.043 0.000 0.845 168 R HN 0.093 nan 8.270 nan 0.000 0.430 169 T N 0.511 115.010 114.554 -0.092 0.000 2.937 169 T HA 0.116 4.465 4.350 -0.002 0.000 0.297 169 T C -1.163 173.449 174.700 -0.147 0.000 0.991 169 T CA -0.777 61.268 62.100 -0.092 0.000 0.990 169 T CB 2.335 71.161 68.868 -0.069 0.000 0.991 169 T HN -0.011 nan 8.240 nan 0.000 0.440 170 E N 2.923 123.050 120.200 -0.123 0.000 2.465 170 E HA 0.031 4.380 4.350 -0.002 0.000 0.260 170 E C 0.986 177.488 176.600 -0.164 0.000 0.980 170 E CA 0.751 57.062 56.400 -0.148 0.000 0.927 170 E CB -0.026 29.624 29.700 -0.084 0.000 0.934 170 E HN 0.736 nan 8.360 nan 0.000 0.459 171 N N 2.030 120.577 118.700 -0.254 0.000 2.828 171 N HA -0.183 4.556 4.740 -0.002 0.000 0.248 171 N C -1.210 174.223 175.510 -0.128 0.000 1.044 171 N CA 0.617 53.579 53.050 -0.146 0.000 0.851 171 N CB -0.473 38.008 38.487 -0.010 0.000 1.136 171 N HN 0.216 nan 8.380 nan 0.000 0.572 172 V N 2.592 122.337 119.914 -0.282 0.000 2.275 172 V HA 0.396 4.515 4.120 -0.002 0.000 0.272 172 V C -0.198 175.762 176.094 -0.224 0.000 1.028 172 V CA -0.361 61.869 62.300 -0.117 0.000 0.810 172 V CB 0.251 32.033 31.823 -0.069 0.000 1.043 172 V HN 0.102 nan 8.190 nan 0.000 0.453 173 F N 4.087 124.121 119.950 0.140 0.000 2.420 173 F HA 0.506 5.031 4.527 -0.003 0.000 0.352 173 F C 0.866 176.740 175.800 0.123 0.000 1.108 173 F CA -0.245 57.857 58.000 0.170 0.000 1.162 173 F CB 0.898 40.086 39.000 0.313 0.000 1.118 173 F HN 0.588 nan 8.300 nan 0.000 0.510 174 E N 0.866 121.186 120.200 0.200 0.000 2.416 174 E HA 0.436 4.785 4.350 -0.002 0.000 0.273 174 E C -1.568 175.093 176.600 0.102 0.000 0.935 174 E CA -1.253 55.225 56.400 0.129 0.000 0.784 174 E CB 1.657 31.395 29.700 0.063 0.000 1.301 174 E HN 0.440 nan 8.360 nan 0.000 0.454 175 D N 0.685 121.126 120.400 0.069 0.000 2.414 175 D HA -0.001 4.638 4.640 -0.002 0.000 0.251 175 D C 1.012 177.319 176.300 0.012 0.000 1.252 175 D CA -0.497 53.523 54.000 0.033 0.000 0.999 175 D CB 0.528 41.344 40.800 0.026 0.000 1.093 175 D HN 0.537 nan 8.370 nan 0.000 0.515 176 L N -0.959 120.258 121.223 -0.010 0.000 2.633 176 L HA -0.017 4.321 4.340 -0.002 0.000 0.235 176 L C 1.574 178.435 176.870 -0.015 0.000 1.163 176 L CA 1.215 56.042 54.840 -0.021 0.000 0.859 176 L CB -0.876 41.159 42.059 -0.040 0.000 0.973 176 L HN 0.626 nan 8.230 nan 0.000 0.451 177 T N -4.681 109.869 114.554 -0.006 0.000 3.174 177 T HA 0.361 4.710 4.350 -0.002 0.000 0.269 177 T C 1.322 176.024 174.700 0.003 0.000 1.017 177 T CA 0.278 62.376 62.100 -0.004 0.000 0.899 177 T CB 0.810 69.676 68.868 -0.004 0.000 1.077 177 T HN 0.367 nan 8.240 nan 0.000 0.552 178 G N 1.881 110.685 108.800 0.007 0.000 2.179 178 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 178 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 178 G C -0.092 174.820 174.900 0.022 0.000 0.977 178 G CA -0.298 44.808 45.100 0.011 0.000 0.641 178 G HN 0.610 nan 8.290 nan 0.000 0.533 179 N N 0.630 119.347 118.700 0.029 0.000 2.444 179 N HA 0.267 5.005 4.740 -0.002 0.000 0.271 179 N C 0.499 176.046 175.510 0.061 0.000 1.069 179 N CA -0.396 52.677 53.050 0.039 0.000 0.965 179 N CB 1.024 39.532 38.487 0.036 0.000 1.092 179 N HN 0.412 nan 8.380 nan 0.000 0.476 180 R N 1.490 122.030 120.500 0.067 0.000 2.570 180 R HA 0.054 4.393 4.340 -0.002 0.000 0.277 180 R C 0.157 176.528 176.300 0.117 0.000 1.039 180 R CA -0.347 55.811 56.100 0.096 0.000 1.065 180 R CB 0.436 30.788 30.300 0.086 0.000 0.964 180 R HN 0.391 nan 8.270 nan 0.000 0.428 181 V N 2.335 122.347 119.914 0.164 0.000 2.732 181 V HA 0.309 4.428 4.120 -0.002 0.000 0.297 181 V C 0.688 176.881 176.094 0.165 0.000 1.060 181 V CA -0.333 62.073 62.300 0.176 0.000 1.038 181 V CB 1.755 33.714 31.823 0.227 0.000 1.003 181 V HN 0.891 nan 8.190 nan 0.000 0.481 182 R N 1.780 122.372 120.500 0.154 0.000 2.098 182 R HA 0.242 4.580 4.340 -0.002 0.000 0.203 182 R C 0.162 176.534 176.300 0.120 0.000 1.166 182 R CA 0.097 56.273 56.100 0.127 0.000 1.090 182 R CB -0.050 30.316 30.300 0.111 0.000 0.992 182 R HN 0.785 nan 8.270 nan 0.000 0.477 183 Y N 2.978 123.293 120.300 0.025 0.000 2.442 183 Y HA 0.091 4.640 4.550 -0.002 0.000 0.330 183 Y C -0.277 175.545 175.900 -0.131 0.000 1.129 183 Y CA -0.020 58.052 58.100 -0.047 0.000 1.365 183 Y CB 0.630 39.077 38.460 -0.020 0.000 1.233 183 Y HN 0.096 nan 8.280 nan 0.000 0.529 184 T N 2.251 116.122 114.554 -1.139 0.000 2.883 184 T HA 0.369 4.717 4.350 -0.002 0.000 0.296 184 T C -0.871 172.572 174.700 -2.096 0.000 1.117 184 T CA -1.102 60.000 62.100 -1.664 0.000 1.006 184 T CB 1.711 70.010 68.868 -0.948 0.000 1.191 184 T HN 0.581 nan 8.240 nan 0.000 0.508 185 N N 0.059 117.161 118.700 -2.664 0.000 2.636 185 N HA 0.237 4.976 4.740 -0.002 0.000 0.287 185 N C -1.565 173.203 175.510 -1.237 0.000 1.817 185 N CA -0.706 51.335 53.050 -1.680 0.000 0.842 185 N CB 0.118 37.750 38.487 -1.425 0.000 1.353 185 N HN 0.733 nan 8.380 nan 0.000 0.500 186 W N 0.938 121.808 121.300 -0.718 0.000 2.257 186 W HA 0.133 4.792 4.660 -0.002 0.000 0.337 186 W C 1.224 177.609 176.519 -0.223 0.000 1.321 186 W CA -0.421 56.722 57.345 -0.337 0.000 1.267 186 W CB 0.275 29.585 29.460 -0.250 0.000 1.187 186 W HN 0.234 nan 8.180 nan 0.000 0.565 187 N N 2.456 121.260 118.700 0.174 0.000 2.508 187 N HA -0.041 4.698 4.740 -0.002 0.000 0.264 187 N C -0.016 175.535 175.510 0.069 0.000 1.216 187 N CA -0.001 53.096 53.050 0.079 0.000 0.943 187 N CB 0.551 39.093 38.487 0.091 0.000 1.113 187 N HN 0.266 nan 8.380 nan 0.000 0.447 188 E N 1.311 121.525 120.200 0.024 0.000 2.558 188 E HA 0.085 4.434 4.350 -0.002 0.000 0.255 188 E C 0.887 177.487 176.600 0.000 0.000 0.968 188 E CA 1.277 57.681 56.400 0.005 0.000 0.939 188 E CB 0.062 29.760 29.700 -0.004 0.000 0.921 188 E HN 0.858 nan 8.360 nan 0.000 0.477 189 G N 3.389 112.176 108.800 -0.022 0.000 2.194 189 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.236 189 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.236 189 G C 0.104 174.961 174.900 -0.072 0.000 0.987 189 G CA -0.030 45.047 45.100 -0.038 0.000 0.635 189 G HN 0.446 nan 8.290 nan 0.000 0.520 190 E N 1.127 121.279 120.200 -0.079 0.000 2.212 190 E HA 0.548 4.896 4.350 -0.002 0.000 0.270 190 E C -2.553 173.720 176.600 -0.546 0.000 0.956 190 E CA -1.949 54.337 56.400 -0.191 0.000 0.825 190 E CB 2.048 31.772 29.700 0.041 0.000 1.167 190 E HN 0.244 nan 8.360 nan 0.000 0.400 191 P HA 0.166 nan 4.420 nan 0.000 0.286 191 P C -0.061 177.041 177.300 -0.330 0.000 1.269 191 P CA -0.340 62.285 63.100 -0.791 0.000 0.787 191 P CB 0.711 31.664 31.700 -1.244 0.000 0.920 192 N N 2.057 120.659 118.700 -0.164 0.000 2.205 192 N HA -0.070 4.669 4.740 -0.002 0.000 0.201 192 N C 0.482 175.971 175.510 -0.034 0.000 1.128 192 N CA -0.266 52.733 53.050 -0.084 0.000 0.867 192 N CB -1.025 37.429 38.487 -0.054 0.000 0.996 192 N HN 0.273 nan 8.380 nan 0.000 0.503 193 N N 0.205 118.901 118.700 -0.007 0.000 2.707 193 N HA -0.188 4.551 4.740 -0.002 0.000 0.253 193 N C -0.420 175.103 175.510 0.021 0.000 0.998 193 N CA 0.744 53.809 53.050 0.026 0.000 0.751 193 N CB -1.473 37.024 38.487 0.017 0.000 0.920 193 N HN 0.390 nan 8.380 nan 0.000 0.539 194 V N -2.742 117.187 119.914 0.024 0.000 3.237 194 V HA 0.681 4.800 4.120 -0.002 0.000 0.305 194 V C 1.937 178.049 176.094 0.029 0.000 1.096 194 V CA -0.020 62.293 62.300 0.022 0.000 1.130 194 V CB 0.766 32.603 31.823 0.022 0.000 1.048 194 V HN 0.740 nan 8.190 nan 0.000 0.484 195 G N 3.007 111.821 108.800 0.023 0.000 2.583 195 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.292 195 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.292 195 G C 0.872 175.784 174.900 0.022 0.000 1.203 195 G CA 1.221 46.335 45.100 0.023 0.000 0.987 195 G HN 2.327 nan 8.290 nan 0.000 0.554 196 S N 0.856 116.571 115.700 0.025 0.000 2.650 196 S HA 0.491 4.959 4.470 -0.002 0.000 0.219 196 S C 1.261 175.877 174.600 0.026 0.000 0.960 196 S CA 1.007 59.220 58.200 0.022 0.000 0.925 196 S CB -0.102 63.111 63.200 0.022 0.000 0.775 196 S HN 2.683 nan 8.310 nan 0.000 0.525 197 G N 0.427 109.247 108.800 0.034 0.000 2.528 197 G HA2 0.160 4.119 3.960 -0.002 0.000 0.681 197 G HA3 0.160 4.119 3.960 -0.002 0.000 0.681 197 G C -1.585 173.355 174.900 0.066 0.000 1.340 197 G CA -1.124 44.000 45.100 0.040 0.000 0.855 197 G HN 0.233 nan 8.290 nan 0.000 0.649 198 E N 0.926 121.175 120.200 0.082 0.000 2.316 198 E HA 0.358 4.707 4.350 -0.002 0.000 0.254 198 E C -0.291 176.402 176.600 0.155 0.000 0.902 198 E CA -0.932 55.543 56.400 0.126 0.000 0.801 198 E CB 1.233 31.011 29.700 0.129 0.000 1.270 198 E HN 0.364 nan 8.360 nan 0.000 0.414 199 N N 0.990 119.782 118.700 0.153 0.000 2.171 199 N HA 0.128 4.867 4.740 -0.002 0.000 0.212 199 N C -0.424 175.211 175.510 0.207 0.000 1.184 199 N CA 0.041 53.176 53.050 0.142 0.000 0.888 199 N CB 0.581 39.096 38.487 0.047 0.000 1.038 199 N HN 0.262 nan 8.380 nan 0.000 0.517 200 c N 0.197 118.949 118.600 0.252 0.000 2.531 200 c HA 0.722 5.290 4.570 -0.002 0.000 0.369 200 c C 0.160 174.433 174.090 0.304 0.000 1.258 200 c CA -0.545 55.943 56.329 0.265 0.000 1.876 200 c CB 2.168 44.849 42.510 0.284 0.000 2.256 200 c HN -0.044 nan 8.230 nan 0.000 0.510 201 V N 1.782 121.836 119.914 0.233 0.000 2.709 201 V HA 0.689 4.808 4.120 -0.002 0.000 0.308 201 V C -0.488 175.559 176.094 -0.078 0.000 1.062 201 V CA -0.409 61.934 62.300 0.073 0.000 0.901 201 V CB 1.689 33.451 31.823 -0.102 0.000 1.003 201 V HN 0.799 nan 8.190 nan 0.000 0.425 202 V N 2.442 122.208 119.914 -0.247 0.000 2.864 202 V HA 0.784 4.902 4.120 -0.002 0.000 0.314 202 V C -0.855 175.035 176.094 -0.341 0.000 1.073 202 V CA -1.058 60.986 62.300 -0.427 0.000 0.956 202 V CB 1.938 33.247 31.823 -0.857 0.000 1.023 202 V HN 0.710 nan 8.190 nan 0.000 0.435 203 L N 4.147 125.181 121.223 -0.315 0.000 2.257 203 L HA 0.566 4.905 4.340 -0.002 0.000 0.290 203 L C -0.182 176.621 176.870 -0.112 0.000 1.044 203 L CA 0.015 54.748 54.840 -0.179 0.000 0.810 203 L CB 0.473 42.421 42.059 -0.184 0.000 1.193 203 L HN 0.740 nan 8.230 nan 0.000 0.425 204 L N 3.195 124.396 121.223 -0.037 0.000 2.476 204 L HA 0.194 4.532 4.340 -0.002 0.000 0.255 204 L C 1.653 178.516 176.870 -0.011 0.000 1.218 204 L CA 0.152 54.975 54.840 -0.028 0.000 0.819 204 L CB 0.481 42.543 42.059 0.005 0.000 1.119 204 L HN 0.790 nan 8.230 nan 0.000 0.485 205 T N -2.811 111.740 114.554 -0.006 0.000 3.051 205 T HA -0.104 4.245 4.350 -0.002 0.000 0.269 205 T C 1.026 175.729 174.700 0.005 0.000 1.127 205 T CA 1.005 63.105 62.100 0.000 0.000 1.107 205 T CB -0.546 68.325 68.868 0.005 0.000 0.898 205 T HN 0.735 nan 8.240 nan 0.000 0.517 206 N N 0.705 119.411 118.700 0.009 0.000 2.230 206 N HA 0.281 5.019 4.740 -0.002 0.000 0.202 206 N C 1.465 176.983 175.510 0.013 0.000 1.119 206 N CA 0.339 53.394 53.050 0.008 0.000 0.851 206 N CB -0.118 38.373 38.487 0.006 0.000 0.990 206 N HN 0.519 nan 8.380 nan 0.000 0.497 207 G N -0.192 108.624 108.800 0.026 0.000 2.225 207 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 207 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 207 G C -0.085 174.871 174.900 0.092 0.000 0.988 207 G CA 0.329 45.461 45.100 0.054 0.000 0.625 207 G HN 0.384 nan 8.290 nan 0.000 0.527 208 K N -0.254 120.178 120.400 0.053 0.000 2.107 208 K HA 0.514 4.833 4.320 -0.002 0.000 0.251 208 K C 0.044 176.767 176.600 0.206 0.000 1.012 208 K CA -0.555 55.740 56.287 0.015 0.000 0.920 208 K CB 0.578 33.072 32.500 -0.011 0.000 1.033 208 K HN 0.227 nan 8.250 nan 0.000 0.478 209 W N 0.450 121.650 121.300 -0.167 0.000 2.516 209 W HA 0.357 5.017 4.660 -0.001 0.000 0.343 209 W C 0.304 176.861 176.519 0.062 0.000 1.094 209 W CA -0.857 56.373 57.345 -0.192 0.000 1.250 209 W CB 0.078 29.182 29.460 -0.594 0.000 1.308 209 W HN 0.481 nan 8.180 nan 0.000 0.588 210 N N 1.758 120.624 118.700 0.277 0.000 2.295 210 N HA 0.169 4.907 4.740 -0.002 0.000 0.293 210 N C -1.391 174.275 175.510 0.261 0.000 1.040 210 N CA -0.486 52.720 53.050 0.259 0.000 0.840 210 N CB 1.293 39.829 38.487 0.082 0.000 1.468 210 N HN 0.354 nan 8.380 nan 0.000 0.478 211 D N 1.494 122.073 120.400 0.298 0.000 2.304 211 D HA 0.392 5.031 4.640 -0.002 0.000 0.250 211 D C 0.185 176.581 176.300 0.161 0.000 1.107 211 D CA -0.330 53.826 54.000 0.260 0.000 0.885 211 D CB 1.148 42.085 40.800 0.229 0.000 1.192 211 D HN 0.266 nan 8.370 nan 0.000 0.436 212 V N -2.478 117.542 119.914 0.177 0.000 3.181 212 V HA 0.658 4.777 4.120 -0.002 0.000 0.308 212 V C -3.057 173.185 176.094 0.248 0.000 1.214 212 V CA -2.710 59.703 62.300 0.188 0.000 1.053 212 V CB 1.658 33.577 31.823 0.160 0.000 1.069 212 V HN 0.284 nan 8.190 nan 0.000 0.441 213 P HA 0.301 nan 4.420 nan 0.000 0.271 213 P C 0.555 178.035 177.300 0.299 0.000 1.220 213 P CA 0.004 63.233 63.100 0.215 0.000 0.768 213 P CB 0.697 32.496 31.700 0.166 0.000 0.848 214 c N 1.521 120.258 118.600 0.228 0.000 2.419 214 c HA -0.109 4.460 4.570 -0.002 0.000 0.283 214 c C 2.365 176.578 174.090 0.205 0.000 1.373 214 c CA 1.732 58.184 56.329 0.205 0.000 1.781 214 c CB -1.701 40.848 42.510 0.066 0.000 1.886 214 c HN 0.625 nan 8.230 nan 0.000 0.520 215 S N -0.381 115.421 115.700 0.170 0.000 2.527 215 S HA 0.002 4.471 4.470 -0.002 0.000 0.222 215 S C 0.044 174.729 174.600 0.141 0.000 0.985 215 S CA 0.354 58.629 58.200 0.125 0.000 0.921 215 S CB -0.268 62.977 63.200 0.075 0.000 0.772 215 S HN 0.527 nan 8.310 nan 0.000 0.529 216 D N 2.285 122.808 120.400 0.205 0.000 2.358 216 D HA 0.442 5.081 4.640 -0.002 0.000 0.244 216 D C -0.422 175.885 176.300 0.013 0.000 1.163 216 D CA 0.189 54.222 54.000 0.056 0.000 0.945 216 D CB 1.145 41.968 40.800 0.039 0.000 1.152 216 D HN 0.121 nan 8.370 nan 0.000 0.451 217 S N 0.445 115.935 115.700 -0.350 0.000 2.451 217 S HA 0.657 5.126 4.470 -0.002 0.000 0.301 217 S C -0.757 173.395 174.600 -0.747 0.000 1.116 217 S CA -0.550 57.479 58.200 -0.285 0.000 1.093 217 S CB 0.411 63.525 63.200 -0.143 0.000 1.017 217 S HN 0.237 nan 8.310 nan 0.000 0.482 218 F N 0.506 120.371 119.950 -0.141 0.000 2.715 218 F HA 0.506 5.031 4.527 -0.003 0.000 0.318 218 F C -0.054 175.693 175.800 -0.088 0.000 1.141 218 F CA -1.162 56.677 58.000 -0.268 0.000 0.950 218 F CB 0.771 39.342 39.000 -0.714 0.000 1.374 218 F HN 0.284 nan 8.300 nan 0.000 0.477 219 L N 1.292 122.600 121.223 0.143 0.000 2.474 219 L HA 0.498 4.837 4.340 -0.002 0.000 0.259 219 L C -0.342 176.636 176.870 0.179 0.000 1.232 219 L CA -0.565 54.351 54.840 0.126 0.000 0.821 219 L CB 0.714 42.822 42.059 0.081 0.000 1.108 219 L HN 0.403 nan 8.230 nan 0.000 0.495 220 V N 1.275 121.292 119.914 0.172 0.000 2.709 220 V HA 0.510 4.629 4.120 -0.002 0.000 0.308 220 V C -0.777 175.394 176.094 0.128 0.000 1.062 220 V CA -0.500 61.915 62.300 0.191 0.000 0.901 220 V CB 2.297 34.242 31.823 0.204 0.000 1.003 220 V HN 0.352 nan 8.190 nan 0.000 0.425 221 V N 6.105 126.079 119.914 0.101 0.000 2.384 221 V HA 0.457 4.576 4.120 -0.002 0.000 0.287 221 V C 0.053 176.211 176.094 0.108 0.000 1.020 221 V CA -0.475 61.886 62.300 0.102 0.000 0.850 221 V CB 1.324 33.170 31.823 0.039 0.000 0.987 221 V HN 1.033 nan 8.190 nan 0.000 0.436 222 c N 4.020 122.712 118.600 0.153 0.000 2.364 222 c HA 0.642 5.211 4.570 -0.002 0.000 0.356 222 c C 0.291 174.386 174.090 0.008 0.000 1.201 222 c CA -0.554 55.787 56.329 0.019 0.000 2.227 222 c CB 0.851 43.407 42.510 0.078 0.000 2.387 222 c HN 0.962 nan 8.230 nan 0.000 0.546 223 E N 1.053 121.045 120.200 -0.346 0.000 2.248 223 E HA 0.674 5.022 4.350 -0.002 0.000 0.267 223 E C -1.832 174.315 176.600 -0.755 0.000 0.877 223 E CA -0.296 55.940 56.400 -0.274 0.000 0.759 223 E CB 1.017 30.726 29.700 0.016 0.000 1.182 223 E HN 0.563 nan 8.360 nan 0.000 0.418 224 F N 1.174 121.086 119.950 -0.062 0.000 2.588 224 F HA 0.369 4.896 4.527 -0.001 0.000 0.314 224 F C 0.497 176.264 175.800 -0.054 0.000 1.069 224 F CA -0.728 57.279 58.000 0.011 0.000 0.931 224 F CB 2.073 41.140 39.000 0.113 0.000 1.260 224 F HN 0.483 nan 8.300 nan 0.000 0.465 225 S N 0.000 115.785 115.700 0.141 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 225 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 225 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517