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 1rdm_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 0.000 176.007 176.600 -0.988 0.000 0.988 115 K CA 0.000 55.844 56.287 -0.738 0.000 0.838 115 K CB 0.000 32.101 32.500 -0.665 0.000 1.064 116 Y N 1.200 121.219 120.300 -0.467 0.000 2.446 116 Y HA 0.608 5.157 4.550 -0.001 0.000 0.345 116 Y C -0.561 175.110 175.900 -0.381 0.000 0.984 116 Y CA -0.825 57.093 58.100 -0.303 0.000 1.058 116 Y CB 1.146 39.578 38.460 -0.047 0.000 1.220 116 Y HN 0.315 nan 8.280 nan 0.000 0.455 117 F N 2.968 123.080 119.950 0.270 0.000 2.507 117 F HA 0.715 5.241 4.527 -0.003 0.000 0.325 117 F C -0.348 175.575 175.800 0.204 0.000 1.116 117 F CA -1.130 56.988 58.000 0.197 0.000 0.930 117 F CB 1.618 40.678 39.000 0.099 0.000 1.146 117 F HN 0.247 nan 8.300 nan 0.000 0.447 118 M N 2.003 121.848 119.600 0.410 0.000 2.457 118 M HA 0.441 4.919 4.480 -0.003 0.000 0.300 118 M C -0.528 175.908 176.300 0.225 0.000 1.141 118 M CA -0.682 54.787 55.300 0.282 0.000 0.901 118 M CB 2.572 35.334 32.600 0.272 0.000 1.687 118 M HN 0.519 nan 8.290 nan 0.000 0.449 119 S N 1.059 116.852 115.700 0.156 0.000 2.549 119 S HA 0.684 5.153 4.470 -0.003 0.000 0.297 119 S C -0.153 174.511 174.600 0.106 0.000 1.115 119 S CA -0.661 57.611 58.200 0.121 0.000 1.059 119 S CB 1.151 64.405 63.200 0.089 0.000 1.046 119 S HN 0.747 nan 8.310 nan 0.000 0.506 120 S N 2.299 118.061 115.700 0.103 0.000 2.645 120 S HA 0.351 4.820 4.470 -0.003 0.000 0.266 120 S C 1.210 175.853 174.600 0.071 0.000 1.258 120 S CA -0.112 58.142 58.200 0.090 0.000 0.990 120 S CB 0.903 64.162 63.200 0.098 0.000 0.967 120 S HN 1.211 nan 8.310 nan 0.000 0.556 121 V N -2.275 117.674 119.914 0.059 0.000 3.523 121 V HA 0.397 4.516 4.120 -0.003 0.000 0.255 121 V C 0.658 176.778 176.094 0.044 0.000 1.226 121 V CA -0.198 62.130 62.300 0.047 0.000 1.092 121 V CB -0.851 30.994 31.823 0.037 0.000 0.817 121 V HN 0.706 nan 8.190 nan 0.000 0.458 122 R N 0.881 121.410 120.500 0.049 0.000 2.720 122 R HA 0.657 4.995 4.340 -0.003 0.000 0.272 122 R C -0.577 175.758 176.300 0.058 0.000 0.991 122 R CA -0.800 55.326 56.100 0.043 0.000 1.010 122 R CB 1.630 31.952 30.300 0.037 0.000 1.141 122 R HN 0.305 nan 8.270 nan 0.000 0.494 123 R N 2.109 122.634 120.500 0.042 0.000 2.457 123 R HA 0.509 4.847 4.340 -0.003 0.000 0.284 123 R C 0.079 176.416 176.300 0.062 0.000 1.024 123 R CA -0.339 55.791 56.100 0.050 0.000 1.025 123 R CB 1.183 31.473 30.300 -0.016 0.000 1.063 123 R HN 0.622 nan 8.270 nan 0.000 0.493 124 M N -0.647 119.027 119.600 0.123 0.000 2.643 124 M HA 0.491 4.969 4.480 -0.003 0.000 0.276 124 M C -3.057 173.396 176.300 0.255 0.000 1.200 124 M CA -2.425 52.952 55.300 0.129 0.000 0.863 124 M CB 2.324 34.987 32.600 0.104 0.000 1.711 124 M HN 0.179 nan 8.290 nan 0.000 0.492 125 P HA 0.228 nan 4.420 nan 0.000 0.275 125 P C 0.552 177.834 177.300 -0.031 0.000 1.266 125 P CA -0.610 62.619 63.100 0.214 0.000 0.793 125 P CB 0.602 32.359 31.700 0.096 0.000 1.074 126 L N 1.775 122.775 121.223 -0.372 0.000 2.012 126 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 126 L C 1.803 178.503 176.870 -0.283 0.000 1.073 126 L CA 2.438 56.882 54.840 -0.659 0.000 0.748 126 L CB -1.432 40.230 42.059 -0.661 0.000 0.891 126 L HN 0.391 nan 8.230 nan 0.000 0.431 127 N N -0.404 118.206 118.700 -0.151 0.000 2.104 127 N HA -0.304 4.434 4.740 -0.003 0.000 0.190 127 N C 1.974 177.447 175.510 -0.060 0.000 1.024 127 N CA 2.100 55.098 53.050 -0.086 0.000 0.853 127 N CB -0.684 37.774 38.487 -0.047 0.000 1.008 127 N HN 0.423 nan 8.380 nan 0.000 0.424 128 R N -0.093 120.383 120.500 -0.041 0.000 2.115 128 R HA 0.166 4.504 4.340 -0.003 0.000 0.226 128 R C 2.000 178.296 176.300 -0.006 0.000 1.100 128 R CA 0.986 57.080 56.100 -0.009 0.000 0.980 128 R CB -0.297 30.012 30.300 0.016 0.000 0.875 128 R HN 0.364 nan 8.270 nan 0.000 0.445 129 A N 1.172 123.972 122.820 -0.033 0.000 1.898 129 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 129 A C 1.881 179.441 177.584 -0.039 0.000 1.181 129 A CA 1.298 53.324 52.037 -0.018 0.000 0.620 129 A CB -0.231 18.729 19.000 -0.066 0.000 0.819 129 A HN 0.281 nan 8.150 nan 0.000 0.442 130 K N -0.352 119.999 120.400 -0.080 0.000 2.097 130 K HA -0.009 4.310 4.320 -0.003 0.000 0.205 130 K C 2.324 178.907 176.600 -0.029 0.000 1.050 130 K CA 0.985 57.233 56.287 -0.065 0.000 0.938 130 K CB -0.289 32.163 32.500 -0.081 0.000 0.718 130 K HN 0.430 nan 8.250 nan 0.000 0.442 131 A N 1.623 124.432 122.820 -0.019 0.000 1.902 131 A HA -0.168 4.151 4.320 -0.003 0.000 0.217 131 A C 2.104 179.702 177.584 0.022 0.000 1.181 131 A CA 1.170 53.207 52.037 0.001 0.000 0.623 131 A CB -0.532 18.469 19.000 0.002 0.000 0.818 131 A HN 0.232 nan 8.150 nan 0.000 0.443 132 L N 0.091 121.333 121.223 0.031 0.000 1.976 132 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 132 L C 2.502 179.425 176.870 0.089 0.000 1.071 132 L CA 2.469 57.345 54.840 0.060 0.000 0.746 132 L CB -1.083 41.017 42.059 0.068 0.000 0.890 132 L HN 0.475 nan 8.230 nan 0.000 0.432 133 c N -0.963 117.676 118.600 0.066 0.000 2.429 133 c HA -0.116 4.453 4.570 -0.003 0.000 0.277 133 c C 2.901 177.031 174.090 0.067 0.000 1.262 133 c CA 1.122 57.485 56.329 0.058 0.000 1.733 133 c CB -1.330 41.140 42.510 -0.067 0.000 2.010 133 c HN 0.649 nan 8.230 nan 0.000 0.483 134 S N 0.346 116.066 115.700 0.033 0.000 2.399 134 S HA -0.169 4.299 4.470 -0.003 0.000 0.231 134 S C 1.824 176.466 174.600 0.070 0.000 1.022 134 S CA 1.460 59.682 58.200 0.037 0.000 0.983 134 S CB -0.357 62.850 63.200 0.012 0.000 0.803 134 S HN 0.673 nan 8.310 nan 0.000 0.480 135 E N 1.507 121.752 120.200 0.075 0.000 2.118 135 E HA -0.056 4.293 4.350 -0.003 0.000 0.195 135 E C 1.109 177.765 176.600 0.092 0.000 0.992 135 E CA 1.062 57.504 56.400 0.070 0.000 0.804 135 E CB -0.184 29.552 29.700 0.060 0.000 0.741 135 E HN 0.456 nan 8.360 nan 0.000 0.458 136 L N 0.415 121.734 121.223 0.161 0.000 2.791 136 L HA 0.216 4.554 4.340 -0.003 0.000 0.239 136 L C -0.108 176.934 176.870 0.287 0.000 1.203 136 L CA 0.033 54.979 54.840 0.177 0.000 1.002 136 L CB -0.198 41.939 42.059 0.130 0.000 1.295 136 L HN 0.110 nan 8.230 nan 0.000 0.504 137 Q N -0.390 119.538 119.800 0.212 0.000 2.468 137 Q HA -0.178 4.161 4.340 -0.003 0.000 0.289 137 Q C 0.439 176.568 176.000 0.214 0.000 1.299 137 Q CA 0.510 56.417 55.803 0.173 0.000 0.838 137 Q CB -1.820 26.994 28.738 0.128 0.000 1.195 137 Q HN 0.656 nan 8.270 nan 0.000 0.456 138 G N -0.950 107.932 108.800 0.137 0.000 3.209 138 G HA2 0.786 4.744 3.960 -0.003 0.000 0.236 138 G HA3 0.786 4.744 3.960 -0.003 0.000 0.236 138 G C -0.967 173.769 174.900 -0.273 0.000 1.329 138 G CA 0.281 45.191 45.100 -0.317 0.000 1.015 138 G HN 0.043 nan 8.290 nan 0.000 0.571 139 T N -1.722 112.606 114.554 -0.377 0.000 2.864 139 T HA 0.459 4.808 4.350 -0.003 0.000 0.299 139 T C -0.673 173.913 174.700 -0.190 0.000 1.166 139 T CA -0.364 61.616 62.100 -0.199 0.000 1.007 139 T CB 1.493 70.287 68.868 -0.123 0.000 1.219 139 T HN 0.507 nan 8.240 nan 0.000 0.506 140 V N 3.017 122.866 119.914 -0.109 0.000 2.599 140 V HA 0.409 4.527 4.120 -0.003 0.000 0.300 140 V C 1.224 177.286 176.094 -0.053 0.000 1.034 140 V CA -0.158 62.099 62.300 -0.071 0.000 1.115 140 V CB 0.250 32.033 31.823 -0.065 0.000 0.934 140 V HN 1.085 nan 8.190 nan 0.000 0.485 141 A N 4.534 127.346 122.820 -0.013 0.000 2.546 141 A HA 0.372 4.690 4.320 -0.003 0.000 0.243 141 A C 0.604 178.159 177.584 -0.048 0.000 1.063 141 A CA 0.285 52.344 52.037 0.038 0.000 0.757 141 A CB -0.249 18.780 19.000 0.049 0.000 0.991 141 A HN 0.865 nan 8.150 nan 0.000 0.503 142 T N 6.210 120.765 114.554 0.003 0.000 2.892 142 T HA 0.490 4.839 4.350 -0.003 0.000 0.311 142 T C -2.756 171.959 174.700 0.025 0.000 1.033 142 T CA -0.826 61.251 62.100 -0.039 0.000 0.991 142 T CB 1.328 70.193 68.868 -0.006 0.000 0.981 142 T HN 0.581 nan 8.240 nan 0.000 0.457 143 P HA 0.268 nan 4.420 nan 0.000 0.276 143 P C 0.235 177.641 177.300 0.178 0.000 1.235 143 P CA -0.523 62.625 63.100 0.081 0.000 0.772 143 P CB 1.154 32.950 31.700 0.160 0.000 0.871 144 R N 2.191 122.719 120.500 0.048 0.000 2.334 144 R HA 0.164 4.503 4.340 -0.003 0.000 0.212 144 R C 0.418 176.602 176.300 -0.192 0.000 0.897 144 R CA 0.224 56.345 56.100 0.036 0.000 1.056 144 R CB -0.516 29.802 30.300 0.031 0.000 1.046 144 R HN 0.674 nan 8.270 nan 0.000 0.513 145 N N -2.735 115.634 118.700 -0.551 0.000 3.116 145 N HA 0.246 4.985 4.740 -0.003 0.000 0.244 145 N C 0.118 174.966 175.510 -1.104 0.000 1.485 145 N CA -0.118 52.351 53.050 -0.967 0.000 0.884 145 N CB 0.210 38.463 38.487 -0.390 0.000 1.415 145 N HN -0.211 nan 8.380 nan 0.000 0.524 146 A N -0.362 121.960 122.820 -0.830 0.000 1.972 146 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 146 A C 1.464 178.943 177.584 -0.175 0.000 1.169 146 A CA 1.766 53.603 52.037 -0.333 0.000 0.635 146 A CB -0.888 18.046 19.000 -0.110 0.000 0.810 146 A HN 0.743 nan 8.150 nan 0.000 0.446 147 E N 0.194 120.295 120.200 -0.166 0.000 2.072 147 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 147 E C 1.929 178.494 176.600 -0.057 0.000 0.985 147 E CA 1.469 57.821 56.400 -0.080 0.000 0.801 147 E CB -0.266 29.399 29.700 -0.058 0.000 0.750 147 E HN 0.757 nan 8.360 nan 0.000 0.452 148 E N 0.166 120.318 120.200 -0.081 0.000 2.107 148 E HA -0.143 4.206 4.350 -0.003 0.000 0.191 148 E C 1.846 178.338 176.600 -0.180 0.000 0.982 148 E CA 0.794 57.164 56.400 -0.050 0.000 0.809 148 E CB -0.121 29.592 29.700 0.020 0.000 0.756 148 E HN 0.156 nan 8.360 nan 0.000 0.459 149 N N 0.909 119.542 118.700 -0.113 0.000 2.069 149 N HA -0.211 4.528 4.740 -0.003 0.000 0.191 149 N C 1.845 177.326 175.510 -0.049 0.000 1.031 149 N CA 1.255 54.300 53.050 -0.008 0.000 0.852 149 N CB 0.058 38.651 38.487 0.175 0.000 1.018 149 N HN -0.103 nan 8.380 nan 0.000 0.423 150 R N 0.513 120.988 120.500 -0.042 0.000 2.081 150 R HA 0.094 4.432 4.340 -0.003 0.000 0.235 150 R C 1.881 178.153 176.300 -0.045 0.000 1.131 150 R CA 1.649 57.732 56.100 -0.029 0.000 0.960 150 R CB -0.967 29.325 30.300 -0.014 0.000 0.856 150 R HN 0.290 nan 8.270 nan 0.000 0.436 151 A N 0.401 123.183 122.820 -0.062 0.000 1.902 151 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 151 A C 2.307 179.816 177.584 -0.126 0.000 1.181 151 A CA 1.666 53.687 52.037 -0.027 0.000 0.623 151 A CB -0.580 18.482 19.000 0.102 0.000 0.818 151 A HN 0.372 nan 8.150 nan 0.000 0.443 152 I N -0.744 119.608 120.570 -0.362 0.000 2.252 152 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 152 I C 2.798 178.821 176.117 -0.155 0.000 1.102 152 I CA 1.665 62.731 61.300 -0.390 0.000 1.385 152 I CB -0.366 37.312 38.000 -0.537 0.000 1.064 152 I HN 0.527 nan 8.210 nan 0.000 0.414 153 Q N 1.154 120.891 119.800 -0.106 0.000 2.061 153 Q HA -0.243 4.096 4.340 -0.003 0.000 0.204 153 Q C 1.960 177.946 176.000 -0.023 0.000 0.984 153 Q CA 1.845 57.620 55.803 -0.047 0.000 0.846 153 Q CB 0.020 28.746 28.738 -0.019 0.000 0.902 153 Q HN 0.475 nan 8.270 nan 0.000 0.421 154 N N 0.033 118.724 118.700 -0.014 0.000 2.166 154 N HA -0.143 4.596 4.740 -0.003 0.000 0.186 154 N C 1.624 177.149 175.510 0.026 0.000 1.019 154 N CA 1.091 54.148 53.050 0.011 0.000 0.856 154 N CB -0.431 38.069 38.487 0.022 0.000 0.993 154 N HN 0.131 nan 8.380 nan 0.000 0.426 155 V N 0.639 120.573 119.914 0.033 0.000 2.667 155 V HA 0.144 4.262 4.120 -0.003 0.000 0.252 155 V C 0.663 176.784 176.094 0.046 0.000 1.065 155 V CA 0.619 62.955 62.300 0.061 0.000 1.083 155 V CB -0.618 31.273 31.823 0.113 0.000 0.692 155 V HN 0.266 nan 8.190 nan 0.000 0.468 156 A N -0.220 122.612 122.820 0.021 0.000 2.366 156 A HA 0.339 4.657 4.320 -0.003 0.000 0.272 156 A C 0.960 178.554 177.584 0.018 0.000 1.135 156 A CA -0.196 51.852 52.037 0.018 0.000 0.804 156 A CB 0.349 19.344 19.000 -0.008 0.000 1.064 156 A HN 0.469 nan 8.150 nan 0.000 0.499 157 K N 0.513 120.928 120.400 0.025 0.000 2.379 157 K HA 0.086 4.404 4.320 -0.003 0.000 0.194 157 K C -0.274 176.338 176.600 0.020 0.000 1.031 157 K CA 0.414 56.715 56.287 0.022 0.000 1.037 157 K CB 0.294 32.810 32.500 0.026 0.000 0.824 157 K HN 0.820 nan 8.250 nan 0.000 0.516 158 D N -1.091 119.322 120.400 0.022 0.000 2.752 158 D HA 0.135 4.773 4.640 -0.003 0.000 0.313 158 D C -0.985 175.325 176.300 0.015 0.000 1.225 158 D CA -0.737 53.277 54.000 0.024 0.000 0.976 158 D CB 1.694 42.516 40.800 0.036 0.000 1.443 158 D HN -0.343 nan 8.370 nan 0.000 0.515 159 V N 0.631 120.558 119.914 0.022 0.000 2.644 159 V HA 0.427 4.545 4.120 -0.003 0.000 0.305 159 V C 0.494 176.561 176.094 -0.046 0.000 1.053 159 V CA 0.649 62.931 62.300 -0.030 0.000 1.186 159 V CB -0.004 31.818 31.823 -0.001 0.000 0.895 159 V HN 0.618 nan 8.190 nan 0.000 0.490 160 A N 5.194 127.925 122.820 -0.148 0.000 2.475 160 A HA 0.813 5.131 4.320 -0.003 0.000 0.301 160 A C -0.867 176.597 177.584 -0.201 0.000 1.059 160 A CA -0.650 51.320 52.037 -0.111 0.000 0.710 160 A CB 0.923 19.910 19.000 -0.022 0.000 1.288 160 A HN 0.503 nan 8.150 nan 0.000 0.408 161 F N 0.694 120.588 119.950 -0.092 0.000 2.506 161 F HA 0.429 4.954 4.527 -0.003 0.000 0.351 161 F C 0.553 176.243 175.800 -0.183 0.000 1.136 161 F CA 0.588 58.504 58.000 -0.140 0.000 1.298 161 F CB 0.541 39.525 39.000 -0.028 0.000 1.145 161 F HN 0.359 nan 8.300 nan 0.000 0.593 162 L N 1.059 122.275 121.223 -0.012 0.000 2.319 162 L HA 0.521 4.859 4.340 -0.003 0.000 0.267 162 L C 0.744 177.546 176.870 -0.113 0.000 1.011 162 L CA -1.022 53.708 54.840 -0.182 0.000 0.818 162 L CB 1.736 43.502 42.059 -0.489 0.000 1.316 162 L HN 0.692 nan 8.230 nan 0.000 0.432 163 G N 2.574 111.303 108.800 -0.119 0.000 3.316 163 G HA2 0.481 4.439 3.960 -0.003 0.000 0.255 163 G HA3 0.481 4.439 3.960 -0.003 0.000 0.255 163 G C -0.269 174.593 174.900 -0.063 0.000 0.880 163 G CA 0.099 45.151 45.100 -0.080 0.000 1.956 163 G HN 0.320 nan 8.290 nan 0.000 0.634 164 I N 0.691 121.230 120.570 -0.052 0.000 2.656 164 I HA 0.553 4.721 4.170 -0.003 0.000 0.292 164 I C -0.232 175.973 176.117 0.146 0.000 1.144 164 I CA -0.761 60.561 61.300 0.037 0.000 1.038 164 I CB 2.889 40.865 38.000 -0.040 0.000 1.244 164 I HN 0.239 nan 8.210 nan 0.000 0.420 165 T N -0.158 114.507 114.554 0.186 0.000 2.821 165 T HA 0.377 4.726 4.350 -0.003 0.000 0.306 165 T C -1.204 173.468 174.700 -0.048 0.000 1.313 165 T CA -0.728 61.460 62.100 0.147 0.000 1.012 165 T CB 2.089 70.982 68.868 0.041 0.000 1.298 165 T HN 0.667 nan 8.240 nan 0.000 0.502 166 D N 0.386 120.613 120.400 -0.288 0.000 2.788 166 D HA 0.163 4.802 4.640 -0.003 0.000 0.289 166 D C 1.026 177.180 176.300 -0.244 0.000 1.340 166 D CA -0.357 53.329 54.000 -0.524 0.000 0.831 166 D CB 0.906 40.990 40.800 -1.193 0.000 1.103 166 D HN 0.444 nan 8.370 nan 0.000 0.476 167 Q N 1.217 120.942 119.800 -0.124 0.000 2.079 167 Q HA -0.084 4.254 4.340 -0.003 0.000 0.200 167 Q C 2.117 178.075 176.000 -0.070 0.000 0.974 167 Q CA 1.600 57.359 55.803 -0.072 0.000 0.840 167 Q CB -0.074 28.640 28.738 -0.039 0.000 0.898 167 Q HN 0.348 nan 8.270 nan 0.000 0.430 168 R N -1.085 119.374 120.500 -0.069 0.000 2.073 168 R HA -0.026 4.312 4.340 -0.003 0.000 0.234 168 R C -0.216 176.047 176.300 -0.060 0.000 1.134 168 R CA 1.603 57.671 56.100 -0.053 0.000 0.952 168 R CB 0.095 30.371 30.300 -0.041 0.000 0.850 168 R HN 0.182 nan 8.270 nan 0.000 0.433 169 T N 0.539 115.040 114.554 -0.087 0.000 2.991 169 T HA 0.104 4.453 4.350 -0.003 0.000 0.303 169 T C -1.533 173.085 174.700 -0.137 0.000 1.015 169 T CA -0.736 61.313 62.100 -0.085 0.000 1.007 169 T CB 1.978 70.809 68.868 -0.061 0.000 1.034 169 T HN 0.075 nan 8.240 nan 0.000 0.446 170 E N 2.826 122.958 120.200 -0.113 0.000 2.465 170 E HA 0.039 4.387 4.350 -0.003 0.000 0.260 170 E C 0.994 177.510 176.600 -0.139 0.000 0.980 170 E CA 0.794 57.113 56.400 -0.135 0.000 0.927 170 E CB -0.052 29.603 29.700 -0.075 0.000 0.934 170 E HN 0.738 nan 8.360 nan 0.000 0.459 171 N N 2.053 120.626 118.700 -0.211 0.000 2.828 171 N HA -0.183 4.556 4.740 -0.003 0.000 0.248 171 N C -1.190 174.289 175.510 -0.053 0.000 1.044 171 N CA 0.609 53.610 53.050 -0.082 0.000 0.851 171 N CB -0.462 38.035 38.487 0.016 0.000 1.136 171 N HN 0.214 nan 8.380 nan 0.000 0.572 172 V N 2.570 122.356 119.914 -0.213 0.000 2.275 172 V HA 0.387 4.506 4.120 -0.003 0.000 0.272 172 V C -0.220 175.769 176.094 -0.175 0.000 1.028 172 V CA -0.335 61.920 62.300 -0.074 0.000 0.810 172 V CB 0.231 32.025 31.823 -0.048 0.000 1.043 172 V HN 0.102 nan 8.190 nan 0.000 0.453 173 F N 4.241 124.276 119.950 0.143 0.000 2.424 173 F HA 0.481 5.006 4.527 -0.003 0.000 0.356 173 F C 0.872 176.749 175.800 0.128 0.000 1.110 173 F CA -0.239 57.866 58.000 0.176 0.000 1.161 173 F CB 0.862 40.055 39.000 0.322 0.000 1.115 173 F HN 0.582 nan 8.300 nan 0.000 0.507 174 E N 1.133 121.448 120.200 0.192 0.000 2.369 174 E HA 0.430 4.778 4.350 -0.003 0.000 0.270 174 E C -1.532 175.129 176.600 0.102 0.000 0.909 174 E CA -1.249 55.229 56.400 0.130 0.000 0.775 174 E CB 1.726 31.466 29.700 0.067 0.000 1.270 174 E HN 0.436 nan 8.360 nan 0.000 0.445 175 D N 0.903 121.347 120.400 0.074 0.000 2.393 175 D HA -0.009 4.629 4.640 -0.003 0.000 0.246 175 D C 1.124 177.435 176.300 0.017 0.000 1.275 175 D CA -0.485 53.538 54.000 0.039 0.000 0.979 175 D CB 0.554 41.373 40.800 0.032 0.000 1.101 175 D HN 0.539 nan 8.370 nan 0.000 0.505 176 L N -0.935 120.286 121.223 -0.004 0.000 2.549 176 L HA -0.059 4.279 4.340 -0.003 0.000 0.230 176 L C 1.851 178.715 176.870 -0.011 0.000 1.162 176 L CA 1.383 56.214 54.840 -0.016 0.000 0.834 176 L CB -0.995 41.044 42.059 -0.034 0.000 0.947 176 L HN 0.641 nan 8.230 nan 0.000 0.452 177 T N -4.486 110.067 114.554 -0.002 0.000 3.069 177 T HA 0.325 4.673 4.350 -0.003 0.000 0.252 177 T C 1.379 176.083 174.700 0.005 0.000 1.053 177 T CA 0.399 62.499 62.100 -0.001 0.000 0.964 177 T CB 0.786 69.654 68.868 0.001 0.000 1.005 177 T HN 0.418 nan 8.240 nan 0.000 0.532 178 G N 1.460 110.266 108.800 0.010 0.000 2.175 178 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.244 178 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.244 178 G C -0.119 174.795 174.900 0.024 0.000 0.982 178 G CA -0.377 44.730 45.100 0.013 0.000 0.641 178 G HN 0.572 nan 8.290 nan 0.000 0.527 179 N N 0.550 119.268 118.700 0.031 0.000 2.444 179 N HA 0.317 5.055 4.740 -0.003 0.000 0.271 179 N C 0.549 176.097 175.510 0.063 0.000 1.069 179 N CA -0.412 52.663 53.050 0.042 0.000 0.965 179 N CB 1.050 39.561 38.487 0.039 0.000 1.092 179 N HN 0.454 nan 8.380 nan 0.000 0.476 180 R N 1.421 121.963 120.500 0.069 0.000 2.570 180 R HA 0.062 4.400 4.340 -0.003 0.000 0.277 180 R C 0.076 176.447 176.300 0.118 0.000 1.039 180 R CA -0.358 55.801 56.100 0.098 0.000 1.065 180 R CB 0.392 30.744 30.300 0.087 0.000 0.964 180 R HN 0.366 nan 8.270 nan 0.000 0.428 181 V N 2.611 122.623 119.914 0.164 0.000 2.607 181 V HA 0.340 4.458 4.120 -0.003 0.000 0.289 181 V C 0.614 176.805 176.094 0.161 0.000 1.053 181 V CA -0.329 62.076 62.300 0.175 0.000 0.996 181 V CB 1.780 33.737 31.823 0.224 0.000 0.995 181 V HN 0.904 nan 8.190 nan 0.000 0.476 182 R N 2.225 122.814 120.500 0.148 0.000 2.064 182 R HA 0.233 4.571 4.340 -0.003 0.000 0.210 182 R C 0.237 176.604 176.300 0.111 0.000 1.221 182 R CA 0.221 56.393 56.100 0.120 0.000 1.055 182 R CB -0.116 30.247 30.300 0.106 0.000 0.946 182 R HN 0.792 nan 8.270 nan 0.000 0.459 183 Y N 2.938 123.248 120.300 0.015 0.000 2.511 183 Y HA 0.060 4.609 4.550 -0.003 0.000 0.332 183 Y C -0.303 175.511 175.900 -0.144 0.000 1.177 183 Y CA 0.100 58.165 58.100 -0.058 0.000 1.422 183 Y CB 0.632 39.074 38.460 -0.032 0.000 1.271 183 Y HN 0.134 nan 8.280 nan 0.000 0.550 184 T N 2.303 116.154 114.554 -1.171 0.000 2.883 184 T HA 0.356 4.705 4.350 -0.003 0.000 0.301 184 T C -0.989 172.438 174.700 -2.121 0.000 1.158 184 T CA -1.121 59.961 62.100 -1.697 0.000 1.007 184 T CB 1.671 69.963 68.868 -0.960 0.000 1.186 184 T HN 0.593 nan 8.240 nan 0.000 0.499 185 N N 0.148 117.218 118.700 -2.717 0.000 2.636 185 N HA 0.251 4.990 4.740 -0.003 0.000 0.287 185 N C -1.576 173.193 175.510 -1.236 0.000 1.817 185 N CA -0.674 51.359 53.050 -1.696 0.000 0.842 185 N CB 0.180 37.839 38.487 -1.379 0.000 1.353 185 N HN 0.731 nan 8.380 nan 0.000 0.500 186 W N 0.931 121.800 121.300 -0.718 0.000 2.223 186 W HA 0.163 4.822 4.660 -0.002 0.000 0.334 186 W C 1.267 177.657 176.519 -0.215 0.000 1.334 186 W CA -0.446 56.703 57.345 -0.327 0.000 1.246 186 W CB 0.296 29.604 29.460 -0.254 0.000 1.184 186 W HN 0.234 nan 8.180 nan 0.000 0.563 187 N N 2.247 121.055 118.700 0.180 0.000 2.444 187 N HA -0.035 4.703 4.740 -0.003 0.000 0.255 187 N C -0.068 175.480 175.510 0.064 0.000 1.255 187 N CA 0.021 53.120 53.050 0.081 0.000 0.933 187 N CB 0.537 39.078 38.487 0.091 0.000 1.143 187 N HN 0.267 nan 8.380 nan 0.000 0.453 188 E N 0.766 120.978 120.200 0.021 0.000 2.465 188 E HA 0.169 4.517 4.350 -0.003 0.000 0.260 188 E C 0.897 177.493 176.600 -0.006 0.000 0.980 188 E CA 1.056 57.457 56.400 0.001 0.000 0.927 188 E CB 0.057 29.752 29.700 -0.007 0.000 0.934 188 E HN 0.813 nan 8.360 nan 0.000 0.459 189 G N 3.136 111.918 108.800 -0.030 0.000 2.175 189 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.244 189 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.244 189 G C 0.100 174.950 174.900 -0.082 0.000 0.982 189 G CA 0.036 45.108 45.100 -0.047 0.000 0.641 189 G HN 0.437 nan 8.290 nan 0.000 0.527 190 E N 1.015 121.160 120.200 -0.093 0.000 2.221 190 E HA 0.533 4.881 4.350 -0.003 0.000 0.268 190 E C -2.527 173.730 176.600 -0.573 0.000 0.933 190 E CA -1.915 54.364 56.400 -0.202 0.000 0.809 190 E CB 2.196 31.913 29.700 0.028 0.000 1.190 190 E HN 0.241 nan 8.360 nan 0.000 0.406 191 P HA 0.171 nan 4.420 nan 0.000 0.284 191 P C -0.111 176.990 177.300 -0.333 0.000 1.253 191 P CA -0.301 62.330 63.100 -0.782 0.000 0.800 191 P CB 0.771 31.769 31.700 -1.171 0.000 0.961 192 N N 1.313 119.915 118.700 -0.162 0.000 2.171 192 N HA -0.048 4.690 4.740 -0.003 0.000 0.212 192 N C 0.417 175.908 175.510 -0.031 0.000 1.184 192 N CA -0.350 52.650 53.050 -0.084 0.000 0.888 192 N CB -1.048 37.403 38.487 -0.060 0.000 1.038 192 N HN 0.265 nan 8.380 nan 0.000 0.517 193 N N 0.221 118.920 118.700 -0.001 0.000 2.708 193 N HA -0.189 4.549 4.740 -0.003 0.000 0.251 193 N C -0.245 175.278 175.510 0.022 0.000 1.017 193 N CA 0.769 53.836 53.050 0.029 0.000 0.742 193 N CB -1.392 37.106 38.487 0.019 0.000 0.943 193 N HN 0.415 nan 8.380 nan 0.000 0.539 194 V N -3.250 116.678 119.914 0.023 0.000 3.546 194 V HA 0.810 4.929 4.120 -0.003 0.000 0.296 194 V C 1.921 178.033 176.094 0.030 0.000 1.082 194 V CA 0.018 62.331 62.300 0.021 0.000 1.086 194 V CB 0.752 32.587 31.823 0.019 0.000 1.174 194 V HN 0.725 nan 8.190 nan 0.000 0.464 195 G N 1.703 110.518 108.800 0.025 0.000 2.531 195 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.274 195 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.274 195 G C 0.761 175.676 174.900 0.024 0.000 1.159 195 G CA 1.157 46.273 45.100 0.027 0.000 0.969 195 G HN 2.347 nan 8.290 nan 0.000 0.554 196 S N 0.627 116.343 115.700 0.028 0.000 2.597 196 S HA 0.559 5.027 4.470 -0.003 0.000 0.224 196 S C 1.067 175.683 174.600 0.026 0.000 0.955 196 S CA 0.952 59.166 58.200 0.023 0.000 0.933 196 S CB 0.297 63.511 63.200 0.022 0.000 0.788 196 S HN 2.688 nan 8.310 nan 0.000 0.488 197 G N 0.553 109.373 108.800 0.034 0.000 2.535 197 G HA2 0.219 4.177 3.960 -0.003 0.000 0.662 197 G HA3 0.219 4.177 3.960 -0.003 0.000 0.662 197 G C -1.674 173.265 174.900 0.064 0.000 1.417 197 G CA -1.078 44.046 45.100 0.040 0.000 0.866 197 G HN 0.209 nan 8.290 nan 0.000 0.647 198 E N 0.958 121.205 120.200 0.079 0.000 2.316 198 E HA 0.329 4.677 4.350 -0.003 0.000 0.254 198 E C -0.317 176.371 176.600 0.147 0.000 0.902 198 E CA -0.906 55.567 56.400 0.122 0.000 0.801 198 E CB 1.233 31.008 29.700 0.125 0.000 1.270 198 E HN 0.356 nan 8.360 nan 0.000 0.414 199 N N 0.863 119.649 118.700 0.143 0.000 2.184 199 N HA 0.119 4.857 4.740 -0.003 0.000 0.206 199 N C -0.339 175.289 175.510 0.196 0.000 1.151 199 N CA 0.050 53.174 53.050 0.123 0.000 0.878 199 N CB 0.563 39.071 38.487 0.035 0.000 1.014 199 N HN 0.261 nan 8.380 nan 0.000 0.512 200 c N 0.256 119.007 118.600 0.251 0.000 2.505 200 c HA 0.704 5.273 4.570 -0.003 0.000 0.358 200 c C 0.203 174.478 174.090 0.309 0.000 1.226 200 c CA -0.551 55.946 56.329 0.280 0.000 1.900 200 c CB 2.096 44.812 42.510 0.343 0.000 2.306 200 c HN -0.042 nan 8.230 nan 0.000 0.512 201 V N 1.971 122.024 119.914 0.232 0.000 2.709 201 V HA 0.686 4.804 4.120 -0.003 0.000 0.308 201 V C -0.414 175.604 176.094 -0.126 0.000 1.062 201 V CA -0.389 61.946 62.300 0.059 0.000 0.901 201 V CB 1.671 33.432 31.823 -0.103 0.000 1.003 201 V HN 0.797 nan 8.190 nan 0.000 0.425 202 V N 2.577 122.317 119.914 -0.290 0.000 2.864 202 V HA 0.791 4.909 4.120 -0.003 0.000 0.314 202 V C -0.869 175.007 176.094 -0.363 0.000 1.073 202 V CA -1.067 60.954 62.300 -0.465 0.000 0.956 202 V CB 1.950 33.246 31.823 -0.879 0.000 1.023 202 V HN 0.710 nan 8.190 nan 0.000 0.435 203 L N 3.888 124.914 121.223 -0.328 0.000 2.264 203 L HA 0.590 4.928 4.340 -0.003 0.000 0.289 203 L C -0.231 176.573 176.870 -0.111 0.000 1.044 203 L CA -0.018 54.710 54.840 -0.186 0.000 0.807 203 L CB 0.624 42.573 42.059 -0.182 0.000 1.192 203 L HN 0.749 nan 8.230 nan 0.000 0.425 204 L N 3.156 124.360 121.223 -0.033 0.000 2.476 204 L HA 0.234 4.573 4.340 -0.003 0.000 0.255 204 L C 1.604 178.470 176.870 -0.007 0.000 1.218 204 L CA 0.069 54.895 54.840 -0.024 0.000 0.819 204 L CB 0.537 42.602 42.059 0.009 0.000 1.119 204 L HN 0.794 nan 8.230 nan 0.000 0.485 205 T N -2.912 111.640 114.554 -0.003 0.000 3.098 205 T HA -0.088 4.260 4.350 -0.003 0.000 0.266 205 T C 0.971 175.676 174.700 0.007 0.000 1.145 205 T CA 0.882 62.983 62.100 0.003 0.000 1.092 205 T CB -0.589 68.283 68.868 0.007 0.000 0.908 205 T HN 0.728 nan 8.240 nan 0.000 0.526 206 N N 0.580 119.287 118.700 0.011 0.000 2.203 206 N HA 0.275 5.014 4.740 -0.003 0.000 0.207 206 N C 1.448 176.968 175.510 0.017 0.000 1.130 206 N CA 0.267 53.324 53.050 0.011 0.000 0.861 206 N CB -0.106 38.387 38.487 0.009 0.000 1.005 206 N HN 0.499 nan 8.380 nan 0.000 0.507 207 G N -0.086 108.732 108.800 0.030 0.000 2.205 207 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.261 207 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.261 207 G C -0.041 174.918 174.900 0.098 0.000 0.980 207 G CA 0.375 45.510 45.100 0.057 0.000 0.632 207 G HN 0.386 nan 8.290 nan 0.000 0.533 208 K N -0.438 120.001 120.400 0.065 0.000 2.102 208 K HA 0.525 4.844 4.320 -0.003 0.000 0.244 208 K C 0.024 176.765 176.600 0.235 0.000 1.021 208 K CA -0.514 55.798 56.287 0.041 0.000 0.913 208 K CB 0.552 33.056 32.500 0.007 0.000 1.062 208 K HN 0.213 nan 8.250 nan 0.000 0.485 209 W N 0.388 121.598 121.300 -0.149 0.000 2.570 209 W HA 0.366 5.025 4.660 -0.001 0.000 0.337 209 W C 0.249 176.811 176.519 0.071 0.000 1.067 209 W CA -0.839 56.401 57.345 -0.176 0.000 1.229 209 W CB 0.166 29.287 29.460 -0.566 0.000 1.355 209 W HN 0.498 nan 8.180 nan 0.000 0.555 210 N N 1.665 120.530 118.700 0.274 0.000 2.260 210 N HA 0.187 4.926 4.740 -0.003 0.000 0.293 210 N C -1.471 174.188 175.510 0.249 0.000 1.058 210 N CA -0.490 52.712 53.050 0.254 0.000 0.824 210 N CB 1.407 39.942 38.487 0.079 0.000 1.551 210 N HN 0.355 nan 8.380 nan 0.000 0.475 211 D N 1.480 122.049 120.400 0.281 0.000 2.256 211 D HA 0.418 5.056 4.640 -0.003 0.000 0.250 211 D C 0.139 176.529 176.300 0.148 0.000 1.093 211 D CA -0.368 53.786 54.000 0.257 0.000 0.882 211 D CB 1.244 42.196 40.800 0.255 0.000 1.185 211 D HN 0.284 nan 8.370 nan 0.000 0.437 212 V N -2.410 117.596 119.914 0.155 0.000 3.181 212 V HA 0.660 4.779 4.120 -0.003 0.000 0.308 212 V C -3.061 173.172 176.094 0.232 0.000 1.214 212 V CA -2.701 59.697 62.300 0.163 0.000 1.053 212 V CB 1.630 33.517 31.823 0.107 0.000 1.069 212 V HN 0.284 nan 8.190 nan 0.000 0.441 213 P HA 0.311 nan 4.420 nan 0.000 0.271 213 P C 0.510 177.996 177.300 0.310 0.000 1.220 213 P CA -0.011 63.220 63.100 0.218 0.000 0.768 213 P CB 0.728 32.529 31.700 0.168 0.000 0.848 214 c N 1.446 120.189 118.600 0.238 0.000 2.422 214 c HA -0.105 4.463 4.570 -0.003 0.000 0.286 214 c C 2.411 176.627 174.090 0.210 0.000 1.412 214 c CA 1.682 58.145 56.329 0.222 0.000 1.786 214 c CB -1.708 40.847 42.510 0.074 0.000 1.835 214 c HN 0.630 nan 8.230 nan 0.000 0.533 215 S N -0.202 115.602 115.700 0.173 0.000 2.489 215 S HA -0.017 4.451 4.470 -0.003 0.000 0.228 215 S C 0.118 174.801 174.600 0.140 0.000 0.995 215 S CA 0.467 58.741 58.200 0.124 0.000 0.934 215 S CB -0.279 62.967 63.200 0.076 0.000 0.771 215 S HN 0.532 nan 8.310 nan 0.000 0.522 216 D N 2.228 122.749 120.400 0.202 0.000 2.360 216 D HA 0.432 5.071 4.640 -0.003 0.000 0.242 216 D C -0.410 175.893 176.300 0.006 0.000 1.184 216 D CA 0.214 54.245 54.000 0.051 0.000 0.930 216 D CB 1.034 41.854 40.800 0.033 0.000 1.161 216 D HN 0.128 nan 8.370 nan 0.000 0.447 217 S N 0.328 115.811 115.700 -0.361 0.000 2.451 217 S HA 0.653 5.121 4.470 -0.003 0.000 0.301 217 S C -0.754 173.382 174.600 -0.772 0.000 1.116 217 S CA -0.538 57.489 58.200 -0.288 0.000 1.093 217 S CB 0.378 63.487 63.200 -0.152 0.000 1.017 217 S HN 0.235 nan 8.310 nan 0.000 0.482 218 F N 0.516 120.436 119.950 -0.050 0.000 2.715 218 F HA 0.504 5.029 4.527 -0.003 0.000 0.318 218 F C -0.057 175.730 175.800 -0.022 0.000 1.141 218 F CA -1.161 56.717 58.000 -0.202 0.000 0.950 218 F CB 0.760 39.364 39.000 -0.660 0.000 1.374 218 F HN 0.278 nan 8.300 nan 0.000 0.477 219 L N 1.293 122.622 121.223 0.177 0.000 2.468 219 L HA 0.512 4.850 4.340 -0.003 0.000 0.253 219 L C -0.362 176.632 176.870 0.207 0.000 1.237 219 L CA -0.615 54.315 54.840 0.149 0.000 0.823 219 L CB 0.763 42.878 42.059 0.094 0.000 1.124 219 L HN 0.404 nan 8.230 nan 0.000 0.504 220 V N 1.322 121.343 119.914 0.179 0.000 2.709 220 V HA 0.486 4.605 4.120 -0.003 0.000 0.308 220 V C -0.749 175.419 176.094 0.124 0.000 1.062 220 V CA -0.497 61.916 62.300 0.187 0.000 0.901 220 V CB 2.259 34.193 31.823 0.185 0.000 1.003 220 V HN 0.352 nan 8.190 nan 0.000 0.425 221 V N 6.359 126.331 119.914 0.096 0.000 2.384 221 V HA 0.440 4.559 4.120 -0.003 0.000 0.287 221 V C 0.104 176.255 176.094 0.096 0.000 1.020 221 V CA -0.455 61.902 62.300 0.094 0.000 0.850 221 V CB 1.270 33.112 31.823 0.032 0.000 0.987 221 V HN 1.030 nan 8.190 nan 0.000 0.436 222 c N 4.088 122.768 118.600 0.134 0.000 2.364 222 c HA 0.605 5.173 4.570 -0.003 0.000 0.356 222 c C 0.342 174.421 174.090 -0.019 0.000 1.201 222 c CA -0.552 55.775 56.329 -0.004 0.000 2.227 222 c CB 0.836 43.361 42.510 0.026 0.000 2.387 222 c HN 0.951 nan 8.230 nan 0.000 0.546 223 E N 0.945 120.947 120.200 -0.330 0.000 2.222 223 E HA 0.673 5.021 4.350 -0.003 0.000 0.267 223 E C -1.798 174.381 176.600 -0.702 0.000 0.884 223 E CA -0.296 55.953 56.400 -0.251 0.000 0.764 223 E CB 0.952 30.659 29.700 0.011 0.000 1.169 223 E HN 0.567 nan 8.360 nan 0.000 0.413 224 F N 1.356 121.282 119.950 -0.040 0.000 2.576 224 F HA 0.389 4.915 4.527 -0.001 0.000 0.313 224 F C 0.335 176.128 175.800 -0.012 0.000 1.078 224 F CA -0.660 57.357 58.000 0.029 0.000 0.921 224 F CB 2.192 41.259 39.000 0.112 0.000 1.232 224 F HN 0.487 nan 8.300 nan 0.000 0.459 225 S N 0.000 115.806 115.700 0.176 0.000 2.498 225 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 225 S CA 0.000 58.224 58.200 0.040 0.000 1.107 225 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517