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 3mbg_1_B DATA FIRST_RESID 94 DATA SEQUENCE DCPPDREELG RHSWAVLHTL AAYYPDLPTP EQQQDMAQFI HLFSKFYPCE DATA SEQUENCE ECAEDLRKRL ARNHPDTRTR AAFTQWLcHL HNEVNRKLGK PDFDcSKVDE DATA SEQUENCE RWRDGWKDGS CD 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 94 D HA 0.000 nan 4.640 nan 0.000 0.175 94 D C 0.000 176.315 176.300 0.025 0.000 2.045 94 D CA 0.000 54.019 54.000 0.031 0.000 0.868 94 D CB 0.000 40.815 40.800 0.026 0.000 0.688 95 C N 0.949 120.264 119.300 0.026 0.000 2.365 95 C HA 0.635 5.095 4.460 -0.000 0.000 0.349 95 C C -1.758 173.243 174.990 0.018 0.000 1.191 95 C CA -1.315 57.714 59.018 0.018 0.000 2.114 95 C CB 0.760 28.509 27.740 0.015 0.000 2.367 95 C HN 0.207 nan 8.230 nan 0.000 0.530 96 P HA 0.148 nan 4.420 nan 0.000 0.261 96 P C -2.319 174.981 177.300 0.001 0.000 1.183 96 P CA -0.320 62.782 63.100 0.004 0.000 0.761 96 P CB -0.322 31.373 31.700 -0.009 0.000 0.785 97 P HA 0.029 nan 4.420 nan 0.000 0.268 97 P C -0.237 177.044 177.300 -0.031 0.000 1.204 97 P CA -0.018 63.075 63.100 -0.012 0.000 0.768 97 P CB 0.468 32.159 31.700 -0.014 0.000 0.842 98 D N 1.476 121.858 120.400 -0.030 0.000 2.414 98 D HA 0.065 4.705 4.640 -0.000 0.000 0.259 98 D C 1.361 177.641 176.300 -0.034 0.000 1.269 98 D CA -0.480 53.503 54.000 -0.029 0.000 1.028 98 D CB 0.403 41.194 40.800 -0.015 0.000 1.093 98 D HN 0.234 nan 8.370 nan 0.000 0.545 99 R N -0.565 119.921 120.500 -0.023 0.000 2.103 99 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 99 R C 1.747 178.065 176.300 0.029 0.000 1.142 99 R CA 1.671 57.768 56.100 -0.005 0.000 0.960 99 R CB -0.042 30.263 30.300 0.009 0.000 0.858 99 R HN 0.471 nan 8.270 nan 0.000 0.439 100 E N 0.077 120.291 120.200 0.024 0.000 2.046 100 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 100 E C 1.805 178.408 176.600 0.004 0.000 0.982 100 E CA 1.189 57.615 56.400 0.044 0.000 0.800 100 E CB -0.233 29.491 29.700 0.041 0.000 0.756 100 E HN 0.552 nan 8.360 nan 0.000 0.449 101 E N 0.652 120.811 120.200 -0.068 0.000 2.072 101 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 101 E C 2.192 178.578 176.600 -0.356 0.000 0.985 101 E CA 0.466 56.721 56.400 -0.242 0.000 0.801 101 E CB 0.003 29.577 29.700 -0.209 0.000 0.750 101 E HN 0.060 nan 8.360 nan 0.000 0.452 102 L N 0.650 121.791 121.223 -0.136 0.000 2.046 102 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 102 L C 2.184 179.110 176.870 0.093 0.000 1.077 102 L CA 2.413 57.240 54.840 -0.021 0.000 0.747 102 L CB -0.944 41.111 42.059 -0.007 0.000 0.896 102 L HN 0.205 nan 8.230 nan 0.000 0.432 103 G N -0.737 108.134 108.800 0.117 0.000 2.459 103 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 103 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 103 G C 1.739 176.755 174.900 0.193 0.000 1.183 103 G CA 0.856 46.052 45.100 0.160 0.000 0.776 103 G HN 0.397 nan 8.290 nan 0.000 0.552 104 R N -0.649 119.986 120.500 0.224 0.000 2.083 104 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 104 R C 2.417 178.953 176.300 0.393 0.000 1.137 104 R CA 1.558 57.859 56.100 0.336 0.000 0.951 104 R CB -0.492 29.955 30.300 0.245 0.000 0.851 104 R HN 0.392 nan 8.270 nan 0.000 0.434 105 H N -0.113 119.063 119.070 0.176 0.000 2.389 105 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 105 H C 2.273 177.641 175.328 0.066 0.000 1.081 105 H CA 1.170 57.299 56.048 0.134 0.000 1.345 105 H CB -0.310 29.522 29.762 0.116 0.000 1.393 105 H HN 0.089 nan 8.280 nan 0.000 0.520 106 S N -0.204 115.581 115.700 0.143 0.000 2.356 106 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 106 S C 1.999 176.402 174.600 -0.328 0.000 1.032 106 S CA 1.094 59.231 58.200 -0.105 0.000 1.005 106 S CB -0.443 62.681 63.200 -0.126 0.000 0.867 106 S HN 0.539 nan 8.310 nan 0.000 0.449 107 W N 1.730 122.910 121.300 -0.199 0.000 2.363 107 W HA -0.065 4.595 4.660 -0.000 0.000 0.296 107 W C 2.737 179.014 176.519 -0.403 0.000 1.212 107 W CA 0.514 57.645 57.345 -0.356 0.000 1.260 107 W CB -0.438 28.915 29.460 -0.179 0.000 1.131 107 W HN 0.290 nan 8.180 nan 0.000 0.530 108 A N 0.093 122.935 122.820 0.037 0.000 1.883 108 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 108 A C 1.988 179.441 177.584 -0.217 0.000 1.186 108 A CA 2.255 54.208 52.037 -0.140 0.000 0.624 108 A CB -1.193 17.964 19.000 0.262 0.000 0.822 108 A HN 0.095 nan 8.150 nan 0.000 0.444 109 V N 0.177 120.021 119.914 -0.117 0.000 2.261 109 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 109 V C 2.603 178.581 176.094 -0.193 0.000 1.047 109 V CA 2.023 64.257 62.300 -0.109 0.000 1.015 109 V CB -0.809 30.983 31.823 -0.052 0.000 0.642 109 V HN 0.571 nan 8.190 nan 0.000 0.446 110 L N -0.863 120.159 121.223 -0.336 0.000 1.989 110 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 110 L C 2.701 179.331 176.870 -0.400 0.000 1.071 110 L CA 1.771 56.383 54.840 -0.379 0.000 0.749 110 L CB -0.977 40.730 42.059 -0.587 0.000 0.890 110 L HN 0.435 nan 8.230 nan 0.000 0.431 111 H N -0.759 118.012 119.070 -0.498 0.000 2.423 111 H HA -0.097 4.459 4.556 -0.000 0.000 0.297 111 H C 2.338 177.387 175.328 -0.466 0.000 1.075 111 H CA 1.802 57.411 56.048 -0.732 0.000 1.342 111 H CB -0.322 28.401 29.762 -1.732 0.000 1.395 111 H HN 0.332 nan 8.280 nan 0.000 0.530 112 T N 1.184 115.608 114.554 -0.217 0.000 2.812 112 T HA -0.070 4.280 4.350 -0.000 0.000 0.264 112 T C 2.282 177.082 174.700 0.166 0.000 1.042 112 T CA 0.488 62.646 62.100 0.096 0.000 1.140 112 T CB -0.235 68.730 68.868 0.161 0.000 0.870 112 T HN 0.028 nan 8.240 nan 0.000 0.445 113 L N 1.241 122.499 121.223 0.058 0.000 2.046 113 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 113 L C 2.770 179.749 176.870 0.182 0.000 1.077 113 L CA 1.543 56.438 54.840 0.091 0.000 0.747 113 L CB -0.984 41.057 42.059 -0.029 0.000 0.896 113 L HN 0.235 nan 8.230 nan 0.000 0.432 114 A N -0.801 122.081 122.820 0.102 0.000 1.902 114 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 114 A C 2.464 180.138 177.584 0.151 0.000 1.181 114 A CA 1.644 53.750 52.037 0.116 0.000 0.623 114 A CB -0.946 17.864 19.000 -0.317 0.000 0.818 114 A HN 0.382 nan 8.150 nan 0.000 0.443 115 A N -2.112 120.737 122.820 0.048 0.000 2.019 115 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 115 A C 1.700 179.106 177.584 -0.297 0.000 1.164 115 A CA 1.445 53.419 52.037 -0.106 0.000 0.644 115 A CB -0.561 18.354 19.000 -0.141 0.000 0.805 115 A HN 0.604 nan 8.150 nan 0.000 0.449 116 Y N -2.959 117.429 120.300 0.147 0.000 2.507 116 Y HA 0.261 4.811 4.550 -0.000 0.000 0.254 116 Y C 0.435 176.426 175.900 0.151 0.000 1.171 116 Y CA -1.215 56.956 58.100 0.119 0.000 1.238 116 Y CB -0.292 38.215 38.460 0.077 0.000 1.148 116 Y HN 0.369 nan 8.280 nan 0.000 0.525 117 Y N 3.088 123.483 120.300 0.157 0.000 2.457 117 Y HA 0.267 4.817 4.550 0.000 0.000 0.341 117 Y C -2.342 173.609 175.900 0.086 0.000 1.240 117 Y CA -3.209 54.963 58.100 0.120 0.000 1.437 117 Y CB 0.485 39.055 38.460 0.183 0.000 1.328 117 Y HN -0.066 nan 8.280 nan 0.000 0.588 118 P HA 0.005 nan 4.420 nan 0.000 0.269 118 P C -0.050 177.118 177.300 -0.221 0.000 1.209 118 P CA 0.170 63.090 63.100 -0.300 0.000 0.776 118 P CB 0.741 32.228 31.700 -0.355 0.000 0.876 119 D N 1.113 121.464 120.400 -0.081 0.000 2.219 119 D HA -0.055 4.584 4.640 -0.000 0.000 0.205 119 D C 0.574 176.844 176.300 -0.050 0.000 0.970 119 D CA 1.473 55.458 54.000 -0.026 0.000 0.851 119 D CB 0.183 40.981 40.800 -0.003 0.000 0.943 119 D HN 0.320 nan 8.370 nan 0.000 0.488 120 L N 2.178 123.345 121.223 -0.093 0.000 2.556 120 L HA 0.265 4.605 4.340 -0.000 0.000 0.243 120 L C -2.373 174.419 176.870 -0.131 0.000 1.331 120 L CA -1.436 53.355 54.840 -0.082 0.000 0.927 120 L CB 1.764 43.793 42.059 -0.049 0.000 1.219 120 L HN -0.221 nan 8.230 nan 0.000 0.490 121 P HA 0.135 nan 4.420 nan 0.000 0.275 121 P C 0.166 177.396 177.300 -0.117 0.000 1.228 121 P CA -0.115 62.835 63.100 -0.249 0.000 0.786 121 P CB 0.907 32.361 31.700 -0.410 0.000 0.927 122 T N -0.259 114.238 114.554 -0.095 0.000 2.802 122 T HA 0.127 4.477 4.350 -0.000 0.000 0.305 122 T C -1.715 172.965 174.700 -0.033 0.000 1.053 122 T CA -1.184 60.884 62.100 -0.053 0.000 1.058 122 T CB -0.433 68.409 68.868 -0.044 0.000 0.988 122 T HN 0.179 nan 8.240 nan 0.000 0.539 123 P HA -0.118 nan 4.420 nan 0.000 0.216 123 P C 1.444 178.739 177.300 -0.008 0.000 1.150 123 P CA 1.219 64.311 63.100 -0.013 0.000 0.843 123 P CB 0.074 31.766 31.700 -0.013 0.000 0.787 124 E N -0.312 119.882 120.200 -0.009 0.000 2.072 124 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 124 E C 2.008 178.612 176.600 0.007 0.000 0.985 124 E CA 0.945 57.343 56.400 -0.002 0.000 0.801 124 E CB -0.251 29.446 29.700 -0.004 0.000 0.750 124 E HN 0.260 nan 8.360 nan 0.000 0.452 125 Q N 0.045 119.846 119.800 0.001 0.000 2.124 125 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 125 Q C 2.286 178.342 176.000 0.094 0.000 0.977 125 Q CA 1.639 57.460 55.803 0.031 0.000 0.850 125 Q CB -0.021 28.692 28.738 -0.042 0.000 0.901 125 Q HN 0.399 nan 8.270 nan 0.000 0.429 126 Q N 0.342 120.179 119.800 0.063 0.000 2.050 126 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 126 Q C 2.075 178.061 176.000 -0.023 0.000 0.980 126 Q CA 1.342 57.175 55.803 0.051 0.000 0.840 126 Q CB -0.029 28.722 28.738 0.022 0.000 0.898 126 Q HN 0.428 nan 8.270 nan 0.000 0.424 127 Q N 0.421 120.216 119.800 -0.009 0.000 2.079 127 Q HA -0.168 4.171 4.340 -0.000 0.000 0.200 127 Q C 1.581 177.585 176.000 0.007 0.000 0.974 127 Q CA 1.262 57.060 55.803 -0.008 0.000 0.840 127 Q CB 0.068 28.806 28.738 -0.001 0.000 0.898 127 Q HN 0.317 nan 8.270 nan 0.000 0.430 128 D N 0.227 120.638 120.400 0.019 0.000 2.097 128 D HA -0.158 4.481 4.640 -0.000 0.000 0.195 128 D C 1.701 178.026 176.300 0.041 0.000 0.989 128 D CA 1.103 55.128 54.000 0.042 0.000 0.827 128 D CB -0.078 40.745 40.800 0.040 0.000 0.966 128 D HN 0.120 nan 8.370 nan 0.000 0.456 129 M N 0.653 120.225 119.600 -0.046 0.000 2.175 129 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 129 M C 1.818 178.015 176.300 -0.172 0.000 1.063 129 M CA 1.180 56.368 55.300 -0.186 0.000 1.119 129 M CB -0.385 31.846 32.600 -0.616 0.000 1.377 129 M HN -0.030 nan 8.290 nan 0.000 0.415 130 A N -0.602 122.111 122.820 -0.177 0.000 1.902 130 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 130 A C 2.102 179.746 177.584 0.101 0.000 1.181 130 A CA 1.983 53.956 52.037 -0.107 0.000 0.623 130 A CB -0.925 18.042 19.000 -0.055 0.000 0.818 130 A HN 0.616 nan 8.150 nan 0.000 0.443 131 Q N -1.176 118.705 119.800 0.135 0.000 2.124 131 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 131 Q C 1.670 177.785 176.000 0.191 0.000 0.977 131 Q CA 1.949 57.861 55.803 0.181 0.000 0.850 131 Q CB -0.585 28.227 28.738 0.124 0.000 0.901 131 Q HN 0.602 nan 8.270 nan 0.000 0.429 132 F N 0.088 120.064 119.950 0.044 0.000 2.095 132 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 132 F C 1.611 177.466 175.800 0.093 0.000 1.104 132 F CA 1.400 59.438 58.000 0.064 0.000 1.232 132 F CB -0.261 38.748 39.000 0.016 0.000 0.987 132 F HN 0.128 nan 8.300 nan 0.000 0.475 133 I N 0.083 120.674 120.570 0.035 0.000 2.179 133 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 133 I C 2.590 178.657 176.117 -0.083 0.000 1.088 133 I CA 1.545 62.813 61.300 -0.053 0.000 1.357 133 I CB -1.738 36.272 38.000 0.017 0.000 1.051 133 I HN 0.267 nan 8.210 nan 0.000 0.409 134 H N 0.754 119.827 119.070 0.005 0.000 2.319 134 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 134 H C 2.475 177.761 175.328 -0.070 0.000 1.092 134 H CA 1.425 57.462 56.048 -0.018 0.000 1.302 134 H CB -0.325 29.434 29.762 -0.006 0.000 1.373 134 H HN 0.285 nan 8.280 nan 0.000 0.497 135 L N -0.465 120.788 121.223 0.051 0.000 2.083 135 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 135 L C 2.546 179.388 176.870 -0.046 0.000 1.083 135 L CA 0.844 55.675 54.840 -0.015 0.000 0.752 135 L CB -0.526 41.589 42.059 0.094 0.000 0.899 135 L HN 0.097 nan 8.230 nan 0.000 0.433 136 F N 1.219 121.009 119.950 -0.266 0.000 2.120 136 F HA -0.318 4.209 4.527 -0.000 0.000 0.300 136 F C 2.884 178.592 175.800 -0.153 0.000 1.095 136 F CA 1.734 59.582 58.000 -0.254 0.000 1.249 136 F CB -0.296 38.432 39.000 -0.453 0.000 0.995 136 F HN 0.157 nan 8.300 nan 0.000 0.480 137 S N -0.436 115.210 115.700 -0.090 0.000 2.442 137 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 137 S C 1.871 176.346 174.600 -0.209 0.000 1.007 137 S CA 1.147 59.270 58.200 -0.129 0.000 0.965 137 S CB -0.619 62.560 63.200 -0.035 0.000 0.773 137 S HN 0.540 nan 8.310 nan 0.000 0.504 138 K N -0.527 119.675 120.400 -0.331 0.000 2.186 138 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 138 K C 0.761 177.000 176.600 -0.600 0.000 1.052 138 K CA 0.878 56.842 56.287 -0.538 0.000 0.965 138 K CB -0.108 31.894 32.500 -0.831 0.000 0.746 138 K HN 0.469 nan 8.250 nan 0.000 0.457 139 F N -0.920 118.909 119.950 -0.202 0.000 2.724 139 F HA 0.127 4.653 4.527 -0.000 0.000 0.306 139 F C 0.520 176.147 175.800 -0.289 0.000 1.100 139 F CA -1.096 56.775 58.000 -0.214 0.000 1.255 139 F CB -0.285 38.606 39.000 -0.182 0.000 1.072 139 F HN -0.106 nan 8.300 nan 0.000 0.589 140 Y N 5.719 125.734 120.300 -0.475 0.000 2.804 140 Y HA 0.059 4.609 4.550 -0.000 0.000 0.338 140 Y C -1.301 174.440 175.900 -0.265 0.000 1.252 140 Y CA -2.759 55.004 58.100 -0.562 0.000 1.576 140 Y CB 0.481 38.496 38.460 -0.742 0.000 1.223 140 Y HN -0.081 nan 8.280 nan 0.000 0.536 141 P HA -0.034 nan 4.420 nan 0.000 0.241 141 P C 0.314 177.382 177.300 -0.386 0.000 1.191 141 P CA 0.284 63.158 63.100 -0.377 0.000 0.771 141 P CB -0.288 31.241 31.700 -0.286 0.000 0.929 142 C N 1.784 120.720 119.300 -0.606 0.000 2.520 142 C HA 0.156 4.616 4.460 -0.000 0.000 0.369 142 C C 1.913 176.815 174.990 -0.147 0.000 1.244 142 C CA -0.224 58.603 59.018 -0.318 0.000 1.677 142 C CB -1.456 26.126 27.740 -0.263 0.000 2.324 142 C HN 0.244 nan 8.230 nan 0.000 0.557 143 E N 1.839 121.977 120.200 -0.103 0.000 2.047 143 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 143 E C 1.998 178.583 176.600 -0.025 0.000 0.987 143 E CA 1.485 57.848 56.400 -0.062 0.000 0.799 143 E CB -0.051 29.616 29.700 -0.055 0.000 0.752 143 E HN 0.916 nan 8.360 nan 0.000 0.449 144 E N 0.601 120.793 120.200 -0.014 0.000 2.070 144 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 144 E C 2.042 178.662 176.600 0.032 0.000 1.004 144 E CA 1.777 58.182 56.400 0.008 0.000 0.805 144 E CB -0.071 29.637 29.700 0.012 0.000 0.744 144 E HN 0.300 nan 8.360 nan 0.000 0.451 145 C N 0.548 119.886 119.300 0.063 0.000 2.436 145 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 145 C C 2.926 177.974 174.990 0.096 0.000 1.241 145 C CA 0.927 60.017 59.018 0.120 0.000 1.721 145 C CB -1.307 26.599 27.740 0.276 0.000 2.043 145 C HN 0.635 nan 8.230 nan 0.000 0.472 146 A N 0.732 123.613 122.820 0.102 0.000 1.902 146 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 146 A C 2.009 179.589 177.584 -0.006 0.000 1.181 146 A CA 1.851 53.908 52.037 0.034 0.000 0.623 146 A CB -0.624 18.372 19.000 -0.008 0.000 0.818 146 A HN 0.724 nan 8.150 nan 0.000 0.443 147 E N -0.357 119.841 120.200 -0.005 0.000 2.058 147 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 147 E C 1.816 178.418 176.600 0.003 0.000 0.997 147 E CA 1.117 57.513 56.400 -0.007 0.000 0.801 147 E CB -0.254 29.443 29.700 -0.006 0.000 0.746 147 E HN 0.705 nan 8.360 nan 0.000 0.450 148 D N 0.789 121.197 120.400 0.014 0.000 2.116 148 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 148 D C 2.149 178.458 176.300 0.016 0.000 0.998 148 D CA 1.016 55.028 54.000 0.020 0.000 0.836 148 D CB 0.055 40.874 40.800 0.033 0.000 0.951 148 D HN 0.069 nan 8.370 nan 0.000 0.449 149 L N 1.435 122.663 121.223 0.009 0.000 2.027 149 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 149 L C 2.595 179.469 176.870 0.007 0.000 1.074 149 L CA 1.487 56.328 54.840 0.001 0.000 0.745 149 L CB -0.483 41.559 42.059 -0.028 0.000 0.898 149 L HN -0.075 nan 8.230 nan 0.000 0.433 150 R N -0.431 120.069 120.500 0.001 0.000 2.096 150 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 150 R C 2.256 178.566 176.300 0.016 0.000 1.127 150 R CA 1.607 57.713 56.100 0.010 0.000 0.968 150 R CB -0.310 29.985 30.300 -0.008 0.000 0.861 150 R HN 0.415 nan 8.270 nan 0.000 0.440 151 K N 0.255 120.663 120.400 0.013 0.000 2.057 151 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 151 K C 2.216 178.830 176.600 0.023 0.000 1.050 151 K CA 1.138 57.436 56.287 0.018 0.000 0.935 151 K CB -0.047 32.463 32.500 0.017 0.000 0.715 151 K HN 0.132 nan 8.250 nan 0.000 0.439 152 R N 0.785 121.300 120.500 0.025 0.000 2.073 152 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 152 R C 2.330 178.653 176.300 0.039 0.000 1.134 152 R CA 1.268 57.389 56.100 0.035 0.000 0.952 152 R CB -0.462 29.855 30.300 0.027 0.000 0.850 152 R HN 0.166 nan 8.270 nan 0.000 0.433 153 L N 0.249 121.487 121.223 0.026 0.000 2.201 153 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 153 L C 2.632 179.377 176.870 -0.208 0.000 1.105 153 L CA 0.749 55.571 54.840 -0.029 0.000 0.775 153 L CB -0.607 41.438 42.059 -0.023 0.000 0.913 153 L HN 0.229 nan 8.230 nan 0.000 0.440 154 A N 0.117 122.891 122.820 -0.076 0.000 1.978 154 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 154 A C 2.503 180.089 177.584 0.003 0.000 1.170 154 A CA 1.766 53.781 52.037 -0.038 0.000 0.636 154 A CB -0.386 18.634 19.000 0.032 0.000 0.810 154 A HN 0.360 nan 8.150 nan 0.000 0.448 155 R N -1.327 119.181 120.500 0.014 0.000 2.103 155 R HA 0.022 4.362 4.340 -0.000 0.000 0.212 155 R C 0.135 176.530 176.300 0.158 0.000 1.107 155 R CA 0.548 56.715 56.100 0.111 0.000 1.025 155 R CB 0.008 30.367 30.300 0.100 0.000 0.929 155 R HN 0.464 nan 8.270 nan 0.000 0.456 156 N N 1.578 120.346 118.700 0.112 0.000 2.719 156 N HA -0.000 4.739 4.740 -0.000 0.000 0.243 156 N C -1.258 174.407 175.510 0.257 0.000 1.104 156 N CA 0.037 53.238 53.050 0.253 0.000 0.981 156 N CB -0.012 38.645 38.487 0.283 0.000 1.290 156 N HN 0.176 nan 8.380 nan 0.000 0.513 157 H N 2.074 121.279 119.070 0.226 0.000 2.707 157 H HA 0.174 4.730 4.556 -0.000 0.000 0.359 157 H C -1.994 173.208 175.328 -0.211 0.000 1.113 157 H CA -1.190 54.916 56.048 0.097 0.000 1.422 157 H CB 0.528 30.338 29.762 0.081 0.000 1.443 157 H HN 0.420 nan 8.280 nan 0.000 0.591 158 P HA -0.107 nan 4.420 nan 0.000 0.262 158 P C -0.064 176.629 177.300 -1.011 0.000 1.182 158 P CA 0.323 62.498 63.100 -1.540 0.000 0.761 158 P CB 0.399 31.529 31.700 -0.950 0.000 0.795 159 D N 2.393 122.079 120.400 -1.191 0.000 2.380 159 D HA 0.114 4.753 4.640 -0.000 0.000 0.230 159 D C 0.465 176.637 176.300 -0.212 0.000 1.154 159 D CA -0.118 53.654 54.000 -0.382 0.000 0.859 159 D CB 0.114 40.864 40.800 -0.083 0.000 1.045 159 D HN 0.253 nan 8.370 nan 0.000 0.495 160 T N 0.668 115.060 114.554 -0.271 0.000 3.174 160 T HA 0.150 4.500 4.350 -0.000 0.000 0.269 160 T C 1.516 176.221 174.700 0.009 0.000 1.017 160 T CA -0.454 61.436 62.100 -0.350 0.000 0.899 160 T CB 0.185 68.693 68.868 -0.600 0.000 1.077 160 T HN 0.279 nan 8.240 nan 0.000 0.552 161 R N 1.868 122.392 120.500 0.039 0.000 2.091 161 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 161 R C 0.746 177.123 176.300 0.129 0.000 1.136 161 R CA 1.815 57.958 56.100 0.071 0.000 0.959 161 R CB -0.177 30.153 30.300 0.049 0.000 0.856 161 R HN 0.630 nan 8.270 nan 0.000 0.437 162 T N -4.780 109.891 114.554 0.194 0.000 2.841 162 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 162 T C 0.429 175.348 174.700 0.365 0.000 1.166 162 T CA -0.971 61.255 62.100 0.210 0.000 1.007 162 T CB 1.677 70.618 68.868 0.122 0.000 1.253 162 T HN 0.095 nan 8.240 nan 0.000 0.511 163 R N 0.201 120.900 120.500 0.331 0.000 2.096 163 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 163 R C 2.429 178.893 176.300 0.273 0.000 1.139 163 R CA 2.102 58.435 56.100 0.387 0.000 0.952 163 R CB -1.053 29.380 30.300 0.222 0.000 0.854 163 R HN 0.806 nan 8.270 nan 0.000 0.436 164 A N 0.510 123.440 122.820 0.184 0.000 1.877 164 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 164 A C 2.357 180.046 177.584 0.174 0.000 1.186 164 A CA 1.831 53.955 52.037 0.144 0.000 0.620 164 A CB -0.789 18.273 19.000 0.103 0.000 0.822 164 A HN 0.565 nan 8.150 nan 0.000 0.443 165 A N -1.252 121.688 122.820 0.200 0.000 1.877 165 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 165 A C 2.069 179.847 177.584 0.322 0.000 1.186 165 A CA 1.734 53.904 52.037 0.221 0.000 0.620 165 A CB -0.717 18.395 19.000 0.186 0.000 0.822 165 A HN 0.639 nan 8.150 nan 0.000 0.443 166 F N 2.053 122.088 119.950 0.142 0.000 2.113 166 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 166 F C 2.773 178.703 175.800 0.216 0.000 1.103 166 F CA 2.204 60.278 58.000 0.124 0.000 1.248 166 F CB -1.028 37.923 39.000 -0.081 0.000 0.999 166 F HN 0.365 nan 8.300 nan 0.000 0.475 167 T N -1.506 113.090 114.554 0.069 0.000 2.720 167 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 167 T C 1.853 176.587 174.700 0.056 0.000 1.037 167 T CA 1.481 63.570 62.100 -0.018 0.000 1.144 167 T CB -0.607 68.295 68.868 0.058 0.000 0.864 167 T HN 0.276 nan 8.240 nan 0.000 0.444 168 Q N -0.162 119.716 119.800 0.130 0.000 2.050 168 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 168 Q C 1.933 178.036 176.000 0.171 0.000 0.980 168 Q CA 1.644 57.533 55.803 0.143 0.000 0.840 168 Q CB -0.739 28.087 28.738 0.147 0.000 0.898 168 Q HN 0.836 nan 8.270 nan 0.000 0.424 169 W N 1.286 122.623 121.300 0.061 0.000 2.335 169 W HA -0.250 4.410 4.660 0.000 0.000 0.311 169 W C 1.982 178.546 176.519 0.075 0.000 1.213 169 W CA 1.515 58.916 57.345 0.093 0.000 1.274 169 W CB -0.463 29.084 29.460 0.145 0.000 1.148 169 W HN 0.194 nan 8.180 nan 0.000 0.498 170 L N 0.668 121.919 121.223 0.046 0.000 2.093 170 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 170 L C 2.552 179.368 176.870 -0.089 0.000 1.085 170 L CA 2.305 57.036 54.840 -0.182 0.000 0.755 170 L CB -1.546 40.349 42.059 -0.272 0.000 0.904 170 L HN 0.336 nan 8.230 nan 0.000 0.435 171 c N -0.803 117.807 118.600 0.016 0.000 2.429 171 c HA -0.206 4.364 4.570 -0.000 0.000 0.277 171 c C 2.939 176.996 174.090 -0.054 0.000 1.262 171 c CA 1.020 57.361 56.329 0.020 0.000 1.733 171 c CB -1.128 41.415 42.510 0.055 0.000 2.010 171 c HN 0.749 nan 8.230 nan 0.000 0.483 172 H N -0.040 118.945 119.070 -0.143 0.000 2.357 172 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 172 H C 2.181 177.367 175.328 -0.236 0.000 1.082 172 H CA 2.046 57.994 56.048 -0.167 0.000 1.342 172 H CB -0.518 29.146 29.762 -0.164 0.000 1.389 172 H HN 0.477 nan 8.280 nan 0.000 0.511 173 L N 0.825 121.774 121.223 -0.456 0.000 2.013 173 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 173 L C 2.684 179.399 176.870 -0.257 0.000 1.073 173 L CA 2.374 56.943 54.840 -0.451 0.000 0.753 173 L CB -1.067 40.616 42.059 -0.627 0.000 0.890 173 L HN 0.393 nan 8.230 nan 0.000 0.432 174 H N -0.938 117.877 119.070 -0.425 0.000 2.352 174 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 174 H C 2.084 177.133 175.328 -0.466 0.000 1.097 174 H CA 1.789 57.393 56.048 -0.740 0.000 1.311 174 H CB 0.105 29.220 29.762 -1.078 0.000 1.377 174 H HN 0.538 nan 8.280 nan 0.000 0.504 175 N N -0.093 118.451 118.700 -0.260 0.000 2.166 175 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 175 N C 1.658 177.043 175.510 -0.208 0.000 1.019 175 N CA 1.099 54.009 53.050 -0.233 0.000 0.856 175 N CB 0.059 38.422 38.487 -0.208 0.000 0.993 175 N HN 0.520 nan 8.380 nan 0.000 0.426 176 E N 0.349 120.373 120.200 -0.293 0.000 2.085 176 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 176 E C 2.003 178.560 176.600 -0.072 0.000 0.994 176 E CA 1.088 57.373 56.400 -0.192 0.000 0.801 176 E CB 0.006 29.578 29.700 -0.213 0.000 0.743 176 E HN 0.201 nan 8.360 nan 0.000 0.453 177 V N 2.127 122.026 119.914 -0.026 0.000 2.358 177 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 177 V C 1.876 178.004 176.094 0.056 0.000 1.047 177 V CA 1.624 63.963 62.300 0.065 0.000 1.035 177 V CB -0.576 31.365 31.823 0.198 0.000 0.658 177 V HN 0.231 nan 8.190 nan 0.000 0.452 178 N N 0.580 119.294 118.700 0.024 0.000 2.061 178 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 178 N C 1.975 177.482 175.510 -0.005 0.000 1.030 178 N CA 1.627 54.678 53.050 0.002 0.000 0.856 178 N CB -0.388 38.057 38.487 -0.070 0.000 1.023 178 N HN 0.486 nan 8.380 nan 0.000 0.424 179 R N 0.946 121.431 120.500 -0.025 0.000 2.073 179 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 179 R C 2.179 178.479 176.300 -0.001 0.000 1.134 179 R CA 1.160 57.248 56.100 -0.019 0.000 0.952 179 R CB -0.212 30.068 30.300 -0.033 0.000 0.850 179 R HN 0.267 nan 8.270 nan 0.000 0.433 180 K N 1.052 121.456 120.400 0.007 0.000 2.113 180 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 180 K C 1.433 178.049 176.600 0.027 0.000 1.047 180 K CA 1.350 57.649 56.287 0.019 0.000 0.928 180 K CB -0.005 32.513 32.500 0.029 0.000 0.716 180 K HN 0.188 nan 8.250 nan 0.000 0.446 181 L N -0.101 121.143 121.223 0.035 0.000 2.611 181 L HA 0.176 4.516 4.340 -0.000 0.000 0.229 181 L C 0.870 177.758 176.870 0.030 0.000 1.137 181 L CA 0.305 55.170 54.840 0.042 0.000 0.901 181 L CB 0.376 42.474 42.059 0.065 0.000 1.098 181 L HN 0.530 nan 8.230 nan 0.000 0.456 182 G N 0.662 109.473 108.800 0.018 0.000 2.160 182 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 182 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 182 G C 0.205 175.110 174.900 0.008 0.000 1.008 182 G CA 0.129 45.236 45.100 0.011 0.000 0.724 182 G HN 0.381 nan 8.290 nan 0.000 0.514 183 K N 1.029 121.434 120.400 0.008 0.000 2.098 183 K HA 0.534 4.854 4.320 -0.000 0.000 0.261 183 K C -1.808 174.783 176.600 -0.015 0.000 0.987 183 K CA -1.684 54.605 56.287 0.002 0.000 0.916 183 K CB 1.313 33.818 32.500 0.009 0.000 1.039 183 K HN 0.104 nan 8.250 nan 0.000 0.455 184 P HA 0.035 nan 4.420 nan 0.000 0.272 184 P C -0.876 176.400 177.300 -0.039 0.000 1.230 184 P CA -0.249 62.833 63.100 -0.030 0.000 0.788 184 P CB 0.502 32.181 31.700 -0.033 0.000 0.949 185 D N 0.602 120.975 120.400 -0.044 0.000 2.424 185 D HA 0.121 4.761 4.640 -0.000 0.000 0.244 185 D C -0.302 175.980 176.300 -0.028 0.000 1.134 185 D CA 0.226 54.199 54.000 -0.045 0.000 0.881 185 D CB -0.184 40.590 40.800 -0.044 0.000 1.191 185 D HN 0.198 nan 8.370 nan 0.000 0.445 186 F N 1.983 121.829 119.950 -0.173 0.000 2.399 186 F HA 0.116 4.643 4.527 -0.000 0.000 0.342 186 F C 0.557 176.296 175.800 -0.101 0.000 1.106 186 F CA -0.813 57.094 58.000 -0.154 0.000 1.196 186 F CB 0.841 39.699 39.000 -0.238 0.000 1.163 186 F HN 0.107 nan 8.300 nan 0.000 0.547 187 D N 5.218 125.187 120.400 -0.718 0.000 2.359 187 D HA 0.051 4.691 4.640 -0.000 0.000 0.250 187 D C 0.677 176.830 176.300 -0.245 0.000 1.264 187 D CA -0.070 53.686 54.000 -0.406 0.000 0.911 187 D CB 0.444 41.010 40.800 -0.391 0.000 1.056 187 D HN 0.662 nan 8.370 nan 0.000 0.499 188 c N 2.225 120.839 118.600 0.025 0.000 2.437 188 c HA -0.111 4.459 4.570 -0.000 0.000 0.283 188 c C 2.645 176.799 174.090 0.107 0.000 1.424 188 c CA 0.957 57.382 56.329 0.160 0.000 1.782 188 c CB -1.374 41.215 42.510 0.131 0.000 1.833 188 c HN 0.778 nan 8.230 nan 0.000 0.532 189 S N 0.783 116.502 115.700 0.031 0.000 2.469 189 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 189 S C 1.297 175.922 174.600 0.042 0.000 0.998 189 S CA 1.099 59.317 58.200 0.029 0.000 0.957 189 S CB -0.435 62.766 63.200 0.002 0.000 0.764 189 S HN 0.736 nan 8.310 nan 0.000 0.514 190 K N 0.497 120.925 120.400 0.047 0.000 2.397 190 K HA 0.321 4.641 4.320 -0.000 0.000 0.202 190 K C 1.393 178.108 176.600 0.192 0.000 1.022 190 K CA 0.121 56.466 56.287 0.096 0.000 1.141 190 K CB 0.434 32.977 32.500 0.073 0.000 0.857 190 K HN 0.238 nan 8.250 nan 0.000 0.514 191 V N 1.592 121.650 119.914 0.239 0.000 2.427 191 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 191 V C 1.305 177.458 176.094 0.097 0.000 1.051 191 V CA 2.029 64.479 62.300 0.249 0.000 1.048 191 V CB -0.028 31.915 31.823 0.200 0.000 0.666 191 V HN 0.286 nan 8.190 nan 0.000 0.456 192 D N -0.257 120.161 120.400 0.030 0.000 2.144 192 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 192 D C 2.193 178.399 176.300 -0.158 0.000 0.978 192 D CA 1.398 55.371 54.000 -0.045 0.000 0.833 192 D CB -0.113 40.666 40.800 -0.035 0.000 0.961 192 D HN 0.624 nan 8.370 nan 0.000 0.470 193 E N 0.205 120.275 120.200 -0.217 0.000 2.085 193 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 193 E C 2.108 178.173 176.600 -0.892 0.000 0.994 193 E CA 0.863 56.985 56.400 -0.462 0.000 0.801 193 E CB 0.076 29.554 29.700 -0.370 0.000 0.743 193 E HN -0.016 nan 8.360 nan 0.000 0.453 194 R N -0.034 119.942 120.500 -0.872 0.000 2.073 194 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 194 R C 0.966 176.659 176.300 -1.012 0.000 1.120 194 R CA 1.475 56.889 56.100 -1.144 0.000 0.967 194 R CB -0.267 29.526 30.300 -0.845 0.000 0.862 194 R HN 0.239 nan 8.270 nan 0.000 0.436 195 W N -1.643 119.498 121.300 -0.265 0.000 2.870 195 W HA 0.427 5.087 4.660 -0.000 0.000 0.358 195 W C 1.909 178.353 176.519 -0.125 0.000 1.043 195 W CA -0.640 56.616 57.345 -0.149 0.000 1.692 195 W CB 0.592 29.986 29.460 -0.110 0.000 1.100 195 W HN 0.059 nan 8.180 nan 0.000 0.557 196 R N -0.563 119.912 120.500 -0.042 0.000 3.372 196 R HA 0.023 4.363 4.340 -0.000 0.000 0.150 196 R C 1.076 177.343 176.300 -0.056 0.000 0.739 196 R CA 0.644 56.693 56.100 -0.084 0.000 1.041 196 R CB -0.065 30.077 30.300 -0.263 0.000 1.530 196 R HN -0.124 nan 8.270 nan 0.000 0.534 197 D N 0.022 120.349 120.400 -0.122 0.000 2.301 197 D HA 0.184 4.824 4.640 -0.000 0.000 0.206 197 D C 0.607 176.825 176.300 -0.136 0.000 0.979 197 D CA 1.358 55.300 54.000 -0.097 0.000 0.874 197 D CB 0.843 41.591 40.800 -0.086 0.000 0.968 197 D HN 0.494 nan 8.370 nan 0.000 0.510 198 G N 0.610 109.242 108.800 -0.280 0.000 2.690 198 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.686 198 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.686 198 G C -0.857 173.846 174.900 -0.329 0.000 1.277 198 G CA -0.717 44.170 45.100 -0.355 0.000 0.799 198 G HN 0.115 nan 8.290 nan 0.000 0.613 199 W N 1.800 123.073 121.300 -0.044 0.000 2.231 199 W HA 0.370 5.030 4.660 0.000 0.000 0.341 199 W C 1.845 178.346 176.519 -0.031 0.000 1.298 199 W CA -0.343 56.976 57.345 -0.044 0.000 1.266 199 W CB 0.458 29.887 29.460 -0.051 0.000 1.172 199 W HN 0.522 nan 8.180 nan 0.000 0.568 200 K N 1.618 122.158 120.400 0.233 0.000 2.160 200 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 200 K C 1.334 177.993 176.600 0.099 0.000 1.047 200 K CA 2.002 58.360 56.287 0.119 0.000 0.930 200 K CB -0.606 31.950 32.500 0.094 0.000 0.720 200 K HN 0.650 nan 8.250 nan 0.000 0.450 201 D N -0.806 119.665 120.400 0.119 0.000 2.348 201 D HA -0.054 4.586 4.640 -0.000 0.000 0.216 201 D C 1.181 177.523 176.300 0.070 0.000 0.970 201 D CA 1.079 55.120 54.000 0.070 0.000 0.889 201 D CB -0.216 40.606 40.800 0.036 0.000 0.912 201 D HN 0.288 nan 8.370 nan 0.000 0.524 202 G N -0.035 108.823 108.800 0.096 0.000 2.157 202 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.248 202 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.248 202 G C 1.137 176.084 174.900 0.079 0.000 0.979 202 G CA 0.871 46.014 45.100 0.072 0.000 0.650 202 G HN 0.674 nan 8.290 nan 0.000 0.529 203 S N -1.370 114.398 115.700 0.113 0.000 2.500 203 S HA -0.034 4.436 4.470 -0.000 0.000 0.239 203 S C 2.013 176.685 174.600 0.120 0.000 0.989 203 S CA 1.669 59.932 58.200 0.106 0.000 0.951 203 S CB -0.381 62.880 63.200 0.101 0.000 0.759 203 S HN 0.797 nan 8.310 nan 0.000 0.523 204 C N 0.961 120.337 119.300 0.127 0.000 2.735 204 C HA 0.306 4.766 4.460 -0.000 0.000 0.271 204 C C 0.956 175.970 174.990 0.039 0.000 1.281 204 C CA -0.924 58.139 59.018 0.075 0.000 1.719 204 C CB -1.129 26.623 27.740 0.020 0.000 2.024 204 C HN 0.525 nan 8.230 nan 0.000 0.566 205 D N 0.000 120.424 120.400 0.040 0.000 6.856 205 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 205 D CA 0.000 54.017 54.000 0.028 0.000 0.868 205 D CB 0.000 40.817 40.800 0.028 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683