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 1kzb_1_2 DATA FIRST_RESID 110 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.033 176.600 -0.944 0.000 0.988 110 K CA 0.000 55.819 56.287 -0.779 0.000 0.838 110 K CB 0.000 32.088 32.500 -0.687 0.000 1.064 111 Y N 1.014 121.050 120.300 -0.440 0.000 2.376 111 Y HA 0.591 5.331 4.550 0.317 0.000 0.340 111 Y C -0.621 175.073 175.900 -0.343 0.000 0.965 111 Y CA -0.875 57.062 58.100 -0.272 0.000 1.078 111 Y CB 1.104 39.527 38.460 -0.061 0.000 1.193 111 Y HN 0.331 nan 8.280 nan 0.000 0.452 112 F N 3.159 123.263 119.950 0.257 0.000 2.482 112 F HA 0.740 5.458 4.527 0.319 0.000 0.331 112 F C -0.517 175.399 175.800 0.194 0.000 1.115 112 F CA -1.046 57.071 58.000 0.194 0.000 0.955 112 F CB 1.680 40.739 39.000 0.099 0.000 1.136 112 F HN 0.283 nan 8.300 nan 0.000 0.452 113 M N 1.973 121.817 119.600 0.406 0.000 2.386 113 M HA 0.402 5.073 4.480 0.318 0.000 0.293 113 M C -0.347 176.087 176.300 0.224 0.000 1.120 113 M CA -0.376 55.090 55.300 0.277 0.000 0.909 113 M CB 2.424 35.180 32.600 0.261 0.000 1.661 113 M HN 0.435 nan 8.290 nan 0.000 0.452 114 S N 0.983 116.775 115.700 0.154 0.000 2.578 114 S HA 0.773 5.433 4.470 0.318 0.000 0.283 114 S C -0.020 174.643 174.600 0.105 0.000 1.195 114 S CA -0.653 57.618 58.200 0.117 0.000 1.050 114 S CB 0.757 64.007 63.200 0.084 0.000 1.012 114 S HN 0.790 nan 8.310 nan 0.000 0.511 115 S N 2.913 118.673 115.700 0.100 0.000 2.624 115 S HA 0.361 5.022 4.470 0.318 0.000 0.263 115 S C 0.933 175.574 174.600 0.069 0.000 1.287 115 S CA -0.623 57.630 58.200 0.089 0.000 0.990 115 S CB 0.906 64.163 63.200 0.096 0.000 0.950 115 S HN 0.569 nan 8.310 nan 0.000 0.561 116 V N 0.649 120.598 119.914 0.058 0.000 2.795 116 V HA 0.138 4.449 4.120 0.318 0.000 0.243 116 V C 1.286 177.403 176.094 0.040 0.000 1.069 116 V CA 0.952 63.278 62.300 0.044 0.000 1.089 116 V CB -0.732 31.112 31.823 0.035 0.000 0.756 116 V HN 0.906 nan 8.190 nan 0.000 0.471 117 R N 1.053 121.579 120.500 0.044 0.000 2.596 117 R HA 0.605 5.136 4.340 0.318 0.000 0.267 117 R C -0.463 175.865 176.300 0.048 0.000 1.026 117 R CA -0.753 55.369 56.100 0.037 0.000 1.087 117 R CB 1.085 31.404 30.300 0.032 0.000 1.132 117 R HN 0.133 nan 8.270 nan 0.000 0.531 118 R N 1.627 122.145 120.500 0.030 0.000 2.486 118 R HA 0.486 5.016 4.340 0.318 0.000 0.286 118 R C -0.080 176.247 176.300 0.045 0.000 0.999 118 R CA -0.578 55.539 56.100 0.029 0.000 0.993 118 R CB 1.516 31.791 30.300 -0.041 0.000 1.084 118 R HN 0.767 nan 8.270 nan 0.000 0.487 119 M N 0.103 119.766 119.600 0.105 0.000 2.732 119 M HA 0.514 5.185 4.480 0.318 0.000 0.272 119 M C -3.004 173.451 176.300 0.258 0.000 1.203 119 M CA -2.323 53.052 55.300 0.125 0.000 0.841 119 M CB 2.640 35.304 32.600 0.107 0.000 1.685 119 M HN 0.270 nan 8.290 nan 0.000 0.492 120 P HA 0.117 nan 4.420 nan 0.000 0.274 120 P C 0.509 177.853 177.300 0.073 0.000 1.256 120 P CA -0.431 62.819 63.100 0.249 0.000 0.795 120 P CB 1.063 32.831 31.700 0.114 0.000 1.038 121 L N 2.294 123.355 121.223 -0.270 0.000 2.043 121 L HA -0.227 4.304 4.340 0.318 0.000 0.212 121 L C 1.951 178.665 176.870 -0.261 0.000 1.075 121 L CA 2.168 56.634 54.840 -0.624 0.000 0.752 121 L CB -1.623 39.958 42.059 -0.797 0.000 0.891 121 L HN 0.299 nan 8.230 nan 0.000 0.432 122 N N -1.084 117.532 118.700 -0.140 0.000 2.166 122 N HA -0.144 4.787 4.740 0.318 0.000 0.186 122 N C 1.772 177.253 175.510 -0.049 0.000 1.019 122 N CA 1.042 54.044 53.050 -0.081 0.000 0.856 122 N CB -0.091 38.368 38.487 -0.046 0.000 0.993 122 N HN 0.207 nan 8.380 nan 0.000 0.426 123 R N 0.332 120.818 120.500 -0.024 0.000 2.115 123 R HA 0.128 4.659 4.340 0.318 0.000 0.226 123 R C 1.971 178.278 176.300 0.012 0.000 1.100 123 R CA 0.885 56.988 56.100 0.006 0.000 0.980 123 R CB -0.753 29.565 30.300 0.031 0.000 0.875 123 R HN 0.252 nan 8.270 nan 0.000 0.445 124 A N 1.615 124.436 122.820 0.001 0.000 1.898 124 A HA -0.151 4.360 4.320 0.318 0.000 0.216 124 A C 2.063 179.637 177.584 -0.016 0.000 1.181 124 A CA 1.308 53.357 52.037 0.021 0.000 0.620 124 A CB -0.240 18.777 19.000 0.028 0.000 0.819 124 A HN 0.213 nan 8.150 nan 0.000 0.442 125 K N -0.226 120.137 120.400 -0.061 0.000 2.057 125 K HA -0.064 4.447 4.320 0.318 0.000 0.207 125 K C 2.303 178.886 176.600 -0.029 0.000 1.049 125 K CA 1.130 57.382 56.287 -0.059 0.000 0.931 125 K CB -0.340 32.114 32.500 -0.076 0.000 0.714 125 K HN 0.430 nan 8.250 nan 0.000 0.440 126 A N 1.586 124.396 122.820 -0.016 0.000 1.933 126 A HA -0.160 4.351 4.320 0.318 0.000 0.218 126 A C 2.113 179.707 177.584 0.018 0.000 1.175 126 A CA 1.174 53.211 52.037 0.000 0.000 0.628 126 A CB -0.493 18.509 19.000 0.003 0.000 0.814 126 A HN 0.249 nan 8.150 nan 0.000 0.444 127 L N -0.079 121.161 121.223 0.027 0.000 1.994 127 L HA -0.161 4.369 4.340 0.318 0.000 0.208 127 L C 2.443 179.354 176.870 0.068 0.000 1.071 127 L CA 2.385 57.256 54.840 0.052 0.000 0.745 127 L CB -1.086 41.011 42.059 0.063 0.000 0.892 127 L HN 0.446 nan 8.230 nan 0.000 0.431 128 c N -0.262 118.361 118.600 0.038 0.000 2.429 128 c HA -0.111 4.650 4.570 0.318 0.000 0.277 128 c C 3.136 177.232 174.090 0.011 0.000 1.262 128 c CA 1.083 57.416 56.329 0.007 0.000 1.733 128 c CB -1.449 41.002 42.510 -0.098 0.000 2.010 128 c HN 0.811 nan 8.230 nan 0.000 0.483 129 S N 0.984 116.686 115.700 0.002 0.000 2.474 129 S HA -0.155 4.506 4.470 0.318 0.000 0.235 129 S C 1.564 176.194 174.600 0.051 0.000 0.997 129 S CA 1.615 59.823 58.200 0.013 0.000 0.949 129 S CB -0.440 62.758 63.200 -0.003 0.000 0.766 129 S HN 0.604 nan 8.310 nan 0.000 0.517 130 E N 1.558 121.797 120.200 0.064 0.000 2.204 130 E HA 0.074 4.615 4.350 0.318 0.000 0.194 130 E C 1.230 177.887 176.600 0.094 0.000 0.989 130 E CA 0.902 57.342 56.400 0.067 0.000 0.824 130 E CB -0.351 29.385 29.700 0.060 0.000 0.756 130 E HN 0.664 nan 8.360 nan 0.000 0.477 131 L N 0.385 121.706 121.223 0.162 0.000 2.872 131 L HA 0.239 4.770 4.340 0.318 0.000 0.245 131 L C -0.063 176.992 176.870 0.308 0.000 1.211 131 L CA 0.032 55.002 54.840 0.217 0.000 1.013 131 L CB -0.093 42.126 42.059 0.268 0.000 1.326 131 L HN 0.090 nan 8.230 nan 0.000 0.525 132 Q N -0.407 119.506 119.800 0.188 0.000 2.481 132 Q HA -0.178 4.353 4.340 0.318 0.000 0.272 132 Q C 0.529 176.614 176.000 0.142 0.000 1.157 132 Q CA 0.573 56.461 55.803 0.142 0.000 0.935 132 Q CB -1.737 27.078 28.738 0.127 0.000 1.338 132 Q HN 0.658 nan 8.270 nan 0.000 0.494 133 G N -0.223 108.593 108.800 0.027 0.000 2.887 133 G HA2 0.801 4.952 3.960 0.318 0.000 0.277 133 G HA3 0.801 4.952 3.960 0.318 0.000 0.277 133 G C -0.173 174.532 174.900 -0.325 0.000 1.346 133 G CA 0.305 45.130 45.100 -0.458 0.000 1.058 133 G HN 0.199 nan 8.290 nan 0.000 0.535 134 T N -3.569 110.750 114.554 -0.392 0.000 2.865 134 T HA 0.575 5.116 4.350 0.318 0.000 0.294 134 T C -0.643 173.946 174.700 -0.186 0.000 1.119 134 T CA -0.653 61.324 62.100 -0.205 0.000 1.007 134 T CB 1.431 70.220 68.868 -0.131 0.000 1.225 134 T HN 0.474 nan 8.240 nan 0.000 0.515 135 V N 1.900 121.749 119.914 -0.108 0.000 2.508 135 V HA 0.495 4.806 4.120 0.318 0.000 0.281 135 V C 1.296 177.363 176.094 -0.045 0.000 1.041 135 V CA -0.521 61.737 62.300 -0.071 0.000 1.016 135 V CB 0.095 31.876 31.823 -0.071 0.000 0.984 135 V HN 1.254 nan 8.190 nan 0.000 0.478 136 A N 4.588 127.408 122.820 0.001 0.000 2.580 136 A HA 0.281 4.792 4.320 0.318 0.000 0.244 136 A C 0.647 178.202 177.584 -0.047 0.000 1.045 136 A CA 0.489 52.559 52.037 0.057 0.000 0.761 136 A CB -0.341 18.665 19.000 0.010 0.000 0.962 136 A HN 0.856 nan 8.150 nan 0.000 0.512 137 T N 6.442 121.002 114.554 0.010 0.000 2.934 137 T HA 0.482 5.023 4.350 0.318 0.000 0.328 137 T C -2.722 171.990 174.700 0.020 0.000 1.068 137 T CA -0.788 61.287 62.100 -0.041 0.000 1.018 137 T CB 1.301 70.163 68.868 -0.010 0.000 1.009 137 T HN 0.600 nan 8.240 nan 0.000 0.471 138 P HA 0.260 nan 4.420 nan 0.000 0.271 138 P C 0.218 177.603 177.300 0.141 0.000 1.220 138 P CA -0.501 62.632 63.100 0.055 0.000 0.768 138 P CB 1.174 32.936 31.700 0.104 0.000 0.848 139 R N 2.027 122.539 120.500 0.020 0.000 2.334 139 R HA 0.173 4.704 4.340 0.318 0.000 0.212 139 R C 0.379 176.539 176.300 -0.234 0.000 0.897 139 R CA 0.176 56.282 56.100 0.009 0.000 1.056 139 R CB -0.514 29.796 30.300 0.017 0.000 1.046 139 R HN 0.673 nan 8.270 nan 0.000 0.513 140 N N -2.700 115.636 118.700 -0.605 0.000 3.116 140 N HA 0.207 5.138 4.740 0.318 0.000 0.244 140 N C 0.072 174.949 175.510 -1.054 0.000 1.485 140 N CA -0.109 52.348 53.050 -0.988 0.000 0.884 140 N CB 0.239 38.495 38.487 -0.385 0.000 1.415 140 N HN -0.208 nan 8.380 nan 0.000 0.524 141 A N -0.439 121.932 122.820 -0.749 0.000 1.972 141 A HA -0.164 4.346 4.320 0.318 0.000 0.219 141 A C 1.831 179.324 177.584 -0.151 0.000 1.169 141 A CA 2.163 54.035 52.037 -0.275 0.000 0.635 141 A CB -0.989 17.974 19.000 -0.062 0.000 0.810 141 A HN 0.827 nan 8.150 nan 0.000 0.446 142 E N 0.543 120.655 120.200 -0.148 0.000 2.051 142 E HA -0.183 4.357 4.350 0.318 0.000 0.192 142 E C 1.864 178.437 176.600 -0.044 0.000 0.991 142 E CA 1.829 58.189 56.400 -0.068 0.000 0.799 142 E CB -0.277 29.393 29.700 -0.051 0.000 0.748 142 E HN 0.714 nan 8.360 nan 0.000 0.449 143 E N -0.316 119.843 120.200 -0.067 0.000 2.150 143 E HA -0.165 4.376 4.350 0.318 0.000 0.193 143 E C 1.921 178.433 176.600 -0.146 0.000 0.985 143 E CA 0.952 57.340 56.400 -0.018 0.000 0.814 143 E CB -0.202 29.517 29.700 0.033 0.000 0.752 143 E HN 0.259 nan 8.360 nan 0.000 0.466 144 N N 1.067 119.706 118.700 -0.103 0.000 2.120 144 N HA -0.134 4.796 4.740 0.318 0.000 0.188 144 N C 1.739 177.223 175.510 -0.043 0.000 1.024 144 N CA 1.050 54.091 53.050 -0.015 0.000 0.852 144 N CB 0.162 38.751 38.487 0.169 0.000 1.003 144 N HN 0.012 nan 8.380 nan 0.000 0.424 145 R N -0.273 120.209 120.500 -0.030 0.000 2.115 145 R HA 0.040 4.571 4.340 0.318 0.000 0.230 145 R C 2.109 178.394 176.300 -0.025 0.000 1.111 145 R CA 1.062 57.152 56.100 -0.016 0.000 0.976 145 R CB -0.278 30.020 30.300 -0.003 0.000 0.870 145 R HN 0.241 nan 8.270 nan 0.000 0.445 146 A N 1.261 124.062 122.820 -0.031 0.000 1.969 146 A HA -0.100 4.411 4.320 0.318 0.000 0.218 146 A C 2.087 179.628 177.584 -0.072 0.000 1.169 146 A CA 1.072 53.125 52.037 0.026 0.000 0.635 146 A CB -0.343 18.766 19.000 0.183 0.000 0.810 146 A HN 0.165 nan 8.150 nan 0.000 0.445 147 I N -0.969 119.420 120.570 -0.301 0.000 2.500 147 I HA -0.234 4.126 4.170 0.318 0.000 0.252 147 I C 2.697 178.733 176.117 -0.136 0.000 1.142 147 I CA 0.971 62.055 61.300 -0.359 0.000 1.451 147 I CB -0.383 37.304 38.000 -0.522 0.000 1.093 147 I HN 0.418 nan 8.210 nan 0.000 0.430 148 Q N 0.775 120.523 119.800 -0.087 0.000 2.096 148 Q HA -0.204 4.327 4.340 0.318 0.000 0.204 148 Q C 1.950 177.944 176.000 -0.009 0.000 0.982 148 Q CA 1.456 57.239 55.803 -0.033 0.000 0.850 148 Q CB -0.127 28.604 28.738 -0.012 0.000 0.901 148 Q HN 0.510 nan 8.270 nan 0.000 0.422 149 N N 0.056 118.758 118.700 0.003 0.000 2.205 149 N HA -0.143 4.788 4.740 0.318 0.000 0.186 149 N C 1.777 177.309 175.510 0.037 0.000 1.015 149 N CA 1.685 54.751 53.050 0.027 0.000 0.862 149 N CB -0.180 38.335 38.487 0.046 0.000 0.986 149 N HN 0.302 nan 8.380 nan 0.000 0.429 150 V N -2.816 117.123 119.914 0.042 0.000 3.471 150 V HA 0.462 4.773 4.120 0.318 0.000 0.258 150 V C 0.826 176.945 176.094 0.042 0.000 1.192 150 V CA 0.049 62.385 62.300 0.059 0.000 1.116 150 V CB -0.495 31.393 31.823 0.108 0.000 0.792 150 V HN 0.116 nan 8.190 nan 0.000 0.459 151 A N 0.819 123.649 122.820 0.017 0.000 2.279 151 A HA 0.518 5.028 4.320 0.318 0.000 0.306 151 A C 0.919 178.511 177.584 0.013 0.000 1.300 151 A CA -0.438 51.606 52.037 0.011 0.000 0.925 151 A CB 0.371 19.362 19.000 -0.016 0.000 1.152 151 A HN 0.449 nan 8.150 nan 0.000 0.544 152 K N 1.029 121.442 120.400 0.021 0.000 2.459 152 K HA 0.061 4.571 4.320 0.318 0.000 0.193 152 K C -0.209 176.402 176.600 0.018 0.000 1.030 152 K CA 0.477 56.775 56.287 0.019 0.000 1.026 152 K CB 0.241 32.754 32.500 0.023 0.000 0.809 152 K HN 0.769 nan 8.250 nan 0.000 0.504 153 D N -1.081 119.330 120.400 0.018 0.000 2.643 153 D HA 0.106 4.937 4.640 0.318 0.000 0.283 153 D C -1.014 175.294 176.300 0.013 0.000 1.242 153 D CA -0.723 53.289 54.000 0.021 0.000 0.863 153 D CB 1.771 42.590 40.800 0.032 0.000 1.382 153 D HN -0.339 nan 8.370 nan 0.000 0.444 154 V N 0.732 120.658 119.914 0.021 0.000 2.625 154 V HA 0.395 4.706 4.120 0.318 0.000 0.305 154 V C 0.532 176.596 176.094 -0.051 0.000 1.055 154 V CA 0.695 62.976 62.300 -0.031 0.000 1.209 154 V CB -0.123 31.701 31.823 0.002 0.000 0.877 154 V HN 0.604 nan 8.190 nan 0.000 0.489 155 A N 5.497 128.228 122.820 -0.147 0.000 2.435 155 A HA 0.816 5.327 4.320 0.318 0.000 0.304 155 A C -0.818 176.646 177.584 -0.199 0.000 1.064 155 A CA -0.641 51.324 52.037 -0.120 0.000 0.727 155 A CB 0.912 19.890 19.000 -0.036 0.000 1.284 155 A HN 0.502 nan 8.150 nan 0.000 0.415 156 F N 0.759 120.652 119.950 -0.096 0.000 2.506 156 F HA 0.424 5.039 4.527 0.146 0.000 0.351 156 F C 0.525 176.210 175.800 -0.191 0.000 1.136 156 F CA 0.388 58.301 58.000 -0.145 0.000 1.298 156 F CB 0.538 39.518 39.000 -0.033 0.000 1.145 156 F HN 0.352 nan 8.300 nan 0.000 0.593 157 L N 1.161 122.380 121.223 -0.006 0.000 2.319 157 L HA 0.504 5.035 4.340 0.318 0.000 0.267 157 L C 0.724 177.511 176.870 -0.138 0.000 1.011 157 L CA -1.070 53.653 54.840 -0.195 0.000 0.818 157 L CB 1.769 43.522 42.059 -0.511 0.000 1.316 157 L HN 0.682 nan 8.230 nan 0.000 0.432 158 G N 2.709 111.427 108.800 -0.138 0.000 3.316 158 G HA2 0.466 4.617 3.960 0.318 0.000 0.255 158 G HA3 0.466 4.617 3.960 0.318 0.000 0.255 158 G C -0.254 174.597 174.900 -0.082 0.000 0.880 158 G CA 0.110 45.150 45.100 -0.099 0.000 1.956 158 G HN 0.327 nan 8.290 nan 0.000 0.634 159 I N 0.691 121.216 120.570 -0.076 0.000 2.656 159 I HA 0.554 4.915 4.170 0.318 0.000 0.292 159 I C -0.192 176.002 176.117 0.128 0.000 1.144 159 I CA -0.757 60.554 61.300 0.018 0.000 1.038 159 I CB 2.902 40.863 38.000 -0.064 0.000 1.244 159 I HN 0.250 nan 8.210 nan 0.000 0.420 160 T N -0.128 114.541 114.554 0.192 0.000 2.821 160 T HA 0.383 4.924 4.350 0.318 0.000 0.306 160 T C -1.229 173.498 174.700 0.045 0.000 1.313 160 T CA -0.721 61.483 62.100 0.173 0.000 1.012 160 T CB 2.106 71.002 68.868 0.047 0.000 1.298 160 T HN 0.672 nan 8.240 nan 0.000 0.502 161 D N 0.191 120.495 120.400 -0.160 0.000 2.891 161 D HA 0.167 4.997 4.640 0.318 0.000 0.312 161 D C 0.845 177.016 176.300 -0.216 0.000 1.354 161 D CA -0.411 53.324 54.000 -0.442 0.000 0.838 161 D CB 0.408 40.514 40.800 -1.156 0.000 1.117 161 D HN 0.662 nan 8.370 nan 0.000 0.473 162 Q N 0.151 119.888 119.800 -0.104 0.000 2.167 162 Q HA -0.062 4.469 4.340 0.318 0.000 0.202 162 Q C 2.100 178.062 176.000 -0.064 0.000 0.970 162 Q CA 0.970 56.735 55.803 -0.064 0.000 0.855 162 Q CB 0.254 28.971 28.738 -0.035 0.000 0.911 162 Q HN 0.269 nan 8.270 nan 0.000 0.438 163 R N -0.011 120.448 120.500 -0.067 0.000 2.062 163 R HA -0.034 4.497 4.340 0.318 0.000 0.231 163 R C -0.058 176.205 176.300 -0.061 0.000 1.136 163 R CA 1.259 57.328 56.100 -0.053 0.000 0.948 163 R CB 0.320 30.595 30.300 -0.041 0.000 0.845 163 R HN 0.012 nan 8.270 nan 0.000 0.430 164 T N 0.758 115.259 114.554 -0.089 0.000 2.928 164 T HA 0.098 4.639 4.350 0.318 0.000 0.296 164 T C -1.593 173.022 174.700 -0.143 0.000 1.000 164 T CA -0.686 61.361 62.100 -0.089 0.000 0.989 164 T CB 1.943 70.772 68.868 -0.066 0.000 1.005 164 T HN 0.114 nan 8.240 nan 0.000 0.442 165 E N 2.743 122.870 120.200 -0.122 0.000 2.529 165 E HA 0.045 4.586 4.350 0.318 0.000 0.259 165 E C 0.786 177.286 176.600 -0.167 0.000 0.966 165 E CA 0.826 57.136 56.400 -0.149 0.000 0.937 165 E CB 0.004 29.653 29.700 -0.085 0.000 0.923 165 E HN 0.648 nan 8.360 nan 0.000 0.468 166 N N 1.984 120.520 118.700 -0.274 0.000 2.850 166 N HA -0.165 4.766 4.740 0.318 0.000 0.249 166 N C -1.627 173.810 175.510 -0.121 0.000 1.060 166 N CA 1.043 53.997 53.050 -0.160 0.000 0.825 166 N CB -0.911 37.566 38.487 -0.016 0.000 1.132 166 N HN 0.174 nan 8.380 nan 0.000 0.564 167 V N 1.863 121.598 119.914 -0.298 0.000 2.325 167 V HA 0.455 4.766 4.120 0.318 0.000 0.280 167 V C -0.230 175.733 176.094 -0.218 0.000 1.016 167 V CA -0.571 61.667 62.300 -0.102 0.000 0.818 167 V CB 0.346 32.130 31.823 -0.064 0.000 1.019 167 V HN 0.092 nan 8.190 nan 0.000 0.434 168 F N 2.991 123.028 119.950 0.145 0.000 2.404 168 F HA 0.571 5.277 4.527 0.298 0.000 0.345 168 F C 0.829 176.699 175.800 0.117 0.000 1.110 168 F CA -0.333 57.766 58.000 0.165 0.000 1.130 168 F CB 1.089 40.262 39.000 0.289 0.000 1.129 168 F HN 0.448 nan 8.300 nan 0.000 0.500 169 E N 0.986 121.307 120.200 0.202 0.000 2.336 169 E HA 0.305 4.846 4.350 0.318 0.000 0.267 169 E C -1.264 175.400 176.600 0.108 0.000 0.906 169 E CA -1.226 55.251 56.400 0.128 0.000 0.781 169 E CB 1.686 31.422 29.700 0.060 0.000 1.261 169 E HN 0.537 nan 8.360 nan 0.000 0.436 170 D N 0.404 120.847 120.400 0.073 0.000 2.414 170 D HA 0.009 4.840 4.640 0.318 0.000 0.251 170 D C 1.021 177.330 176.300 0.015 0.000 1.252 170 D CA -0.401 53.622 54.000 0.037 0.000 0.999 170 D CB 0.613 41.430 40.800 0.029 0.000 1.093 170 D HN 0.381 nan 8.370 nan 0.000 0.515 171 L N -0.866 120.351 121.223 -0.009 0.000 2.549 171 L HA -0.064 4.467 4.340 0.318 0.000 0.230 171 L C 1.782 178.643 176.870 -0.015 0.000 1.162 171 L CA 1.393 56.221 54.840 -0.021 0.000 0.834 171 L CB -0.994 41.039 42.059 -0.043 0.000 0.947 171 L HN 0.643 nan 8.230 nan 0.000 0.452 172 T N -4.156 110.394 114.554 -0.006 0.000 3.122 172 T HA 0.296 4.837 4.350 0.318 0.000 0.250 172 T C 1.323 176.025 174.700 0.003 0.000 1.067 172 T CA 0.338 62.436 62.100 -0.004 0.000 0.966 172 T CB 0.591 69.458 68.868 -0.002 0.000 1.002 172 T HN 0.420 nan 8.240 nan 0.000 0.542 173 G N 1.519 110.324 108.800 0.007 0.000 2.136 173 G HA2 -0.259 3.891 3.960 0.318 0.000 0.242 173 G HA3 -0.259 3.891 3.960 0.318 0.000 0.242 173 G C -0.190 174.723 174.900 0.022 0.000 0.989 173 G CA -0.037 45.070 45.100 0.011 0.000 0.682 173 G HN 0.754 nan 8.290 nan 0.000 0.522 174 N N -0.153 118.565 118.700 0.030 0.000 2.422 174 N HA 0.392 5.323 4.740 0.318 0.000 0.266 174 N C 0.559 176.106 175.510 0.061 0.000 1.007 174 N CA -0.754 52.319 53.050 0.039 0.000 0.941 174 N CB 0.451 38.959 38.487 0.035 0.000 1.115 174 N HN 0.340 nan 8.380 nan 0.000 0.492 175 R N 3.154 123.693 120.500 0.066 0.000 2.484 175 R HA 0.028 4.559 4.340 0.318 0.000 0.293 175 R C 0.229 176.596 176.300 0.113 0.000 1.023 175 R CA -0.358 55.799 56.100 0.095 0.000 1.037 175 R CB 0.289 30.639 30.300 0.083 0.000 0.951 175 R HN 0.380 nan 8.270 nan 0.000 0.418 176 V N 2.861 122.868 119.914 0.155 0.000 3.083 176 V HA 0.306 4.617 4.120 0.318 0.000 0.306 176 V C 0.973 177.160 176.094 0.156 0.000 1.077 176 V CA -0.137 62.260 62.300 0.162 0.000 1.073 176 V CB 1.586 33.531 31.823 0.204 0.000 1.081 176 V HN 1.017 nan 8.190 nan 0.000 0.474 177 R N 1.848 122.437 120.500 0.148 0.000 2.125 177 R HA 0.239 4.770 4.340 0.318 0.000 0.195 177 R C 0.723 177.088 176.300 0.108 0.000 1.138 177 R CA -0.244 55.928 56.100 0.120 0.000 1.123 177 R CB -0.437 29.926 30.300 0.105 0.000 1.049 177 R HN 0.663 nan 8.270 nan 0.000 0.503 178 Y N 4.026 124.338 120.300 0.021 0.000 2.526 178 Y HA 0.193 4.933 4.550 0.317 0.000 0.330 178 Y C -0.516 175.304 175.900 -0.134 0.000 1.156 178 Y CA 0.383 58.454 58.100 -0.049 0.000 1.419 178 Y CB 0.758 39.208 38.460 -0.017 0.000 1.250 178 Y HN 0.336 nan 8.280 nan 0.000 0.540 179 T N 2.355 116.217 114.554 -1.154 0.000 2.896 179 T HA 0.355 4.896 4.350 0.318 0.000 0.297 179 T C -0.890 172.549 174.700 -2.102 0.000 1.108 179 T CA -1.112 59.974 62.100 -1.689 0.000 1.004 179 T CB 1.683 69.963 68.868 -0.981 0.000 1.159 179 T HN 0.587 nan 8.240 nan 0.000 0.499 180 N N 0.258 117.320 118.700 -2.730 0.000 2.646 180 N HA 0.243 5.174 4.740 0.318 0.000 0.296 180 N C -1.493 173.267 175.510 -1.251 0.000 1.886 180 N CA -0.716 51.319 53.050 -1.692 0.000 0.855 180 N CB 0.143 37.812 38.487 -1.364 0.000 1.336 180 N HN 0.737 nan 8.380 nan 0.000 0.496 181 W N 1.335 122.181 121.300 -0.758 0.000 2.257 181 W HA 0.104 4.942 4.660 0.297 0.000 0.337 181 W C 1.411 177.793 176.519 -0.228 0.000 1.321 181 W CA -0.258 56.875 57.345 -0.353 0.000 1.267 181 W CB 0.338 29.637 29.460 -0.269 0.000 1.187 181 W HN 0.194 nan 8.180 nan 0.000 0.565 182 N N 1.750 120.558 118.700 0.180 0.000 2.482 182 N HA 0.136 5.066 4.740 0.318 0.000 0.260 182 N C 0.163 175.712 175.510 0.066 0.000 1.236 182 N CA -0.182 52.919 53.050 0.084 0.000 0.938 182 N CB 0.531 39.077 38.487 0.098 0.000 1.128 182 N HN 0.576 nan 8.380 nan 0.000 0.448 183 E N 0.936 121.150 120.200 0.023 0.000 2.529 183 E HA 0.198 4.739 4.350 0.318 0.000 0.259 183 E C 1.156 177.756 176.600 0.000 0.000 0.966 183 E CA 0.220 56.623 56.400 0.004 0.000 0.937 183 E CB -0.497 29.201 29.700 -0.004 0.000 0.923 183 E HN 0.869 nan 8.360 nan 0.000 0.468 184 G N 1.670 110.456 108.800 -0.023 0.000 2.195 184 G HA2 -0.182 3.969 3.960 0.318 0.000 0.246 184 G HA3 -0.182 3.969 3.960 0.318 0.000 0.246 184 G C 0.223 175.081 174.900 -0.070 0.000 0.984 184 G CA 0.333 45.410 45.100 -0.039 0.000 0.633 184 G HN 0.686 nan 8.290 nan 0.000 0.525 185 E N 1.071 121.225 120.200 -0.077 0.000 2.212 185 E HA 0.552 5.093 4.350 0.318 0.000 0.270 185 E C -2.478 173.808 176.600 -0.524 0.000 0.956 185 E CA -1.924 54.367 56.400 -0.181 0.000 0.825 185 E CB 2.101 31.827 29.700 0.043 0.000 1.167 185 E HN 0.253 nan 8.360 nan 0.000 0.400 186 P HA 0.196 nan 4.420 nan 0.000 0.284 186 P C -0.148 176.961 177.300 -0.318 0.000 1.253 186 P CA -0.341 62.317 63.100 -0.737 0.000 0.800 186 P CB 0.781 31.821 31.700 -1.100 0.000 0.961 187 N N 0.942 119.548 118.700 -0.156 0.000 2.159 187 N HA -0.035 4.896 4.740 0.318 0.000 0.217 187 N C 0.278 175.766 175.510 -0.036 0.000 1.223 187 N CA -0.455 52.545 53.050 -0.084 0.000 0.896 187 N CB -1.050 37.404 38.487 -0.055 0.000 1.064 187 N HN 0.243 nan 8.380 nan 0.000 0.518 188 N N 0.618 119.311 118.700 -0.011 0.000 2.699 188 N HA -0.188 4.743 4.740 0.318 0.000 0.256 188 N C -0.434 175.086 175.510 0.017 0.000 0.993 188 N CA 0.736 53.797 53.050 0.019 0.000 0.759 188 N CB -1.350 37.141 38.487 0.007 0.000 0.906 188 N HN 0.428 nan 8.380 nan 0.000 0.541 189 V N -0.821 119.108 119.914 0.024 0.000 2.763 189 V HA 0.582 4.893 4.120 0.318 0.000 0.306 189 V C 1.807 177.918 176.094 0.028 0.000 1.059 189 V CA 0.195 62.509 62.300 0.023 0.000 1.138 189 V CB 0.802 32.643 31.823 0.029 0.000 0.940 189 V HN 0.842 nan 8.190 nan 0.000 0.489 190 G N 4.430 113.242 108.800 0.021 0.000 2.596 190 G HA2 -0.344 3.807 3.960 0.318 0.000 0.295 190 G HA3 -0.344 3.807 3.960 0.318 0.000 0.295 190 G C 1.066 175.978 174.900 0.020 0.000 1.240 190 G CA 1.465 46.578 45.100 0.021 0.000 0.985 190 G HN 2.449 nan 8.290 nan 0.000 0.555 191 S N 0.667 116.381 115.700 0.023 0.000 2.584 191 S HA 0.404 5.065 4.470 0.318 0.000 0.240 191 S C 1.475 176.090 174.600 0.025 0.000 0.975 191 S CA 1.178 59.391 58.200 0.022 0.000 0.949 191 S CB -0.498 62.716 63.200 0.023 0.000 0.761 191 S HN 2.727 nan 8.310 nan 0.000 0.536 192 G N 0.076 108.895 108.800 0.033 0.000 2.627 192 G HA2 0.151 4.302 3.960 0.318 0.000 0.680 192 G HA3 0.151 4.302 3.960 0.318 0.000 0.680 192 G C -1.476 173.462 174.900 0.063 0.000 1.341 192 G CA -1.066 44.057 45.100 0.038 0.000 0.835 192 G HN 0.264 nan 8.290 nan 0.000 0.643 193 E N 1.141 121.386 120.200 0.076 0.000 2.279 193 E HA 0.353 4.894 4.350 0.318 0.000 0.252 193 E C -0.283 176.401 176.600 0.139 0.000 0.894 193 E CA -0.937 55.535 56.400 0.119 0.000 0.785 193 E CB 1.204 30.977 29.700 0.123 0.000 1.237 193 E HN 0.363 nan 8.360 nan 0.000 0.418 194 N N 0.979 119.762 118.700 0.139 0.000 2.177 194 N HA 0.127 5.057 4.740 0.318 0.000 0.218 194 N C -0.423 175.201 175.510 0.190 0.000 1.182 194 N CA 0.035 53.162 53.050 0.128 0.000 0.882 194 N CB 0.574 39.086 38.487 0.042 0.000 1.052 194 N HN 0.269 nan 8.380 nan 0.000 0.519 195 c N 0.138 118.879 118.600 0.236 0.000 2.531 195 c HA 0.717 5.478 4.570 0.318 0.000 0.369 195 c C 0.184 174.455 174.090 0.302 0.000 1.258 195 c CA -0.556 55.921 56.329 0.247 0.000 1.876 195 c CB 2.143 44.799 42.510 0.242 0.000 2.256 195 c HN -0.046 nan 8.230 nan 0.000 0.510 196 V N 1.752 121.807 119.914 0.235 0.000 2.709 196 V HA 0.717 5.027 4.120 0.318 0.000 0.308 196 V C -0.444 175.615 176.094 -0.059 0.000 1.062 196 V CA -0.388 61.961 62.300 0.082 0.000 0.901 196 V CB 1.637 33.399 31.823 -0.102 0.000 1.003 196 V HN 0.807 nan 8.190 nan 0.000 0.425 197 V N 2.413 122.186 119.914 -0.236 0.000 2.914 197 V HA 0.783 5.094 4.120 0.318 0.000 0.314 197 V C -0.877 175.013 176.094 -0.340 0.000 1.084 197 V CA -1.096 60.958 62.300 -0.411 0.000 0.963 197 V CB 2.002 33.336 31.823 -0.815 0.000 1.025 197 V HN 0.745 nan 8.190 nan 0.000 0.432 198 L N 3.564 124.600 121.223 -0.312 0.000 2.257 198 L HA 0.569 5.100 4.340 0.318 0.000 0.290 198 L C -0.207 176.599 176.870 -0.107 0.000 1.044 198 L CA 0.008 54.740 54.840 -0.180 0.000 0.810 198 L CB 0.505 42.457 42.059 -0.178 0.000 1.193 198 L HN 0.742 nan 8.230 nan 0.000 0.425 199 L N 3.178 124.384 121.223 -0.029 0.000 2.476 199 L HA 0.195 4.726 4.340 0.318 0.000 0.255 199 L C 1.590 178.457 176.870 -0.005 0.000 1.218 199 L CA 0.117 54.945 54.840 -0.020 0.000 0.819 199 L CB 0.603 42.671 42.059 0.015 0.000 1.119 199 L HN 0.781 nan 8.230 nan 0.000 0.485 200 T N -3.019 111.535 114.554 0.000 0.000 3.163 200 T HA -0.071 4.470 4.350 0.318 0.000 0.260 200 T C 0.972 175.678 174.700 0.010 0.000 1.156 200 T CA 0.716 62.819 62.100 0.005 0.000 1.072 200 T CB -0.573 68.300 68.868 0.008 0.000 0.937 200 T HN 0.716 nan 8.240 nan 0.000 0.528 201 N N 0.618 119.327 118.700 0.015 0.000 2.230 201 N HA 0.266 5.197 4.740 0.318 0.000 0.202 201 N C 1.484 177.006 175.510 0.020 0.000 1.119 201 N CA 0.356 53.415 53.050 0.015 0.000 0.851 201 N CB -0.080 38.414 38.487 0.012 0.000 0.990 201 N HN 0.503 nan 8.380 nan 0.000 0.497 202 G N -0.151 108.669 108.800 0.034 0.000 2.225 202 G HA2 -0.281 3.870 3.960 0.318 0.000 0.254 202 G HA3 -0.281 3.870 3.960 0.318 0.000 0.254 202 G C 0.021 174.985 174.900 0.106 0.000 0.988 202 G CA 0.255 45.391 45.100 0.060 0.000 0.625 202 G HN 0.366 nan 8.290 nan 0.000 0.527 203 K N -0.264 120.177 120.400 0.069 0.000 2.107 203 K HA 0.486 4.997 4.320 0.318 0.000 0.251 203 K C 0.071 176.810 176.600 0.232 0.000 1.012 203 K CA -0.421 55.891 56.287 0.041 0.000 0.920 203 K CB 0.514 33.015 32.500 0.001 0.000 1.033 203 K HN 0.236 nan 8.250 nan 0.000 0.478 204 W N 0.333 121.547 121.300 -0.144 0.000 2.578 204 W HA 0.365 5.221 4.660 0.327 0.000 0.346 204 W C 0.340 176.910 176.519 0.085 0.000 1.075 204 W CA -0.863 56.383 57.345 -0.165 0.000 1.233 204 W CB -0.027 29.108 29.460 -0.542 0.000 1.358 204 W HN 0.485 nan 8.180 nan 0.000 0.574 205 N N 1.390 120.282 118.700 0.319 0.000 2.260 205 N HA 0.187 5.118 4.740 0.318 0.000 0.293 205 N C -1.533 174.164 175.510 0.312 0.000 1.058 205 N CA -0.498 52.730 53.050 0.297 0.000 0.824 205 N CB 1.417 39.964 38.487 0.100 0.000 1.551 205 N HN 0.350 nan 8.380 nan 0.000 0.475 206 D N 1.345 121.942 120.400 0.329 0.000 2.256 206 D HA 0.425 5.256 4.640 0.318 0.000 0.250 206 D C 0.199 176.600 176.300 0.170 0.000 1.093 206 D CA -0.392 53.785 54.000 0.296 0.000 0.882 206 D CB 1.268 42.229 40.800 0.267 0.000 1.185 206 D HN 0.294 nan 8.370 nan 0.000 0.437 207 V N -2.412 117.608 119.914 0.176 0.000 3.167 207 V HA 0.686 4.996 4.120 0.318 0.000 0.310 207 V C -3.046 173.196 176.094 0.246 0.000 1.207 207 V CA -2.738 59.670 62.300 0.180 0.000 1.059 207 V CB 1.648 33.545 31.823 0.124 0.000 1.079 207 V HN 0.287 nan 8.190 nan 0.000 0.446 208 P HA 0.326 nan 4.420 nan 0.000 0.271 208 P C 0.473 177.960 177.300 0.310 0.000 1.216 208 P CA -0.050 63.184 63.100 0.224 0.000 0.771 208 P CB 0.751 32.556 31.700 0.175 0.000 0.864 209 c N 1.335 120.068 118.600 0.223 0.000 2.422 209 c HA -0.096 4.665 4.570 0.318 0.000 0.286 209 c C 2.316 176.521 174.090 0.191 0.000 1.412 209 c CA 1.628 58.069 56.329 0.186 0.000 1.786 209 c CB -1.699 40.840 42.510 0.049 0.000 1.835 209 c HN 0.626 nan 8.230 nan 0.000 0.533 210 S N -0.470 115.331 115.700 0.167 0.000 2.562 210 S HA 0.026 4.686 4.470 0.318 0.000 0.221 210 S C -0.101 174.585 174.600 0.143 0.000 0.975 210 S CA 0.265 58.540 58.200 0.125 0.000 0.918 210 S CB -0.275 62.971 63.200 0.076 0.000 0.772 210 S HN 0.509 nan 8.310 nan 0.000 0.531 211 D N 2.219 122.750 120.400 0.219 0.000 2.329 211 D HA 0.480 5.310 4.640 0.318 0.000 0.246 211 D C -0.455 175.858 176.300 0.022 0.000 1.111 211 D CA 0.086 54.132 54.000 0.078 0.000 0.941 211 D CB 1.387 42.247 40.800 0.100 0.000 1.169 211 D HN 0.098 nan 8.370 nan 0.000 0.441 212 S N 0.650 116.148 115.700 -0.335 0.000 2.508 212 S HA 0.671 5.332 4.470 0.318 0.000 0.284 212 S C -0.741 173.349 174.600 -0.849 0.000 1.192 212 S CA -0.480 57.537 58.200 -0.305 0.000 1.070 212 S CB 0.339 63.436 63.200 -0.172 0.000 1.004 212 S HN 0.244 nan 8.310 nan 0.000 0.493 213 F N 0.352 120.226 119.950 -0.125 0.000 2.711 213 F HA 0.474 5.121 4.527 0.201 0.000 0.313 213 F C -0.139 175.612 175.800 -0.081 0.000 1.141 213 F CA -1.134 56.712 58.000 -0.258 0.000 0.941 213 F CB 0.757 39.333 39.000 -0.707 0.000 1.349 213 F HN 0.281 nan 8.300 nan 0.000 0.464 214 L N 1.351 122.657 121.223 0.139 0.000 2.474 214 L HA 0.512 5.043 4.340 0.318 0.000 0.259 214 L C -0.329 176.642 176.870 0.169 0.000 1.232 214 L CA -0.574 54.338 54.840 0.120 0.000 0.821 214 L CB 0.721 42.826 42.059 0.077 0.000 1.108 214 L HN 0.405 nan 8.230 nan 0.000 0.495 215 V N 1.207 121.217 119.914 0.161 0.000 2.789 215 V HA 0.511 4.822 4.120 0.318 0.000 0.311 215 V C -0.739 175.424 176.094 0.115 0.000 1.073 215 V CA -0.524 61.882 62.300 0.176 0.000 0.921 215 V CB 2.399 34.333 31.823 0.185 0.000 1.009 215 V HN 0.355 nan 8.190 nan 0.000 0.426 216 V N 5.634 125.600 119.914 0.087 0.000 2.417 216 V HA 0.464 4.775 4.120 0.318 0.000 0.291 216 V C 0.009 176.161 176.094 0.098 0.000 1.024 216 V CA -0.473 61.881 62.300 0.090 0.000 0.861 216 V CB 1.370 33.209 31.823 0.026 0.000 0.985 216 V HN 1.022 nan 8.190 nan 0.000 0.436 217 c N 3.903 122.585 118.600 0.136 0.000 2.364 217 c HA 0.600 5.361 4.570 0.318 0.000 0.356 217 c C 0.304 174.410 174.090 0.026 0.000 1.201 217 c CA -0.568 55.763 56.329 0.004 0.000 2.227 217 c CB 0.920 43.420 42.510 -0.017 0.000 2.387 217 c HN 0.952 nan 8.230 nan 0.000 0.546 218 E N 0.875 120.928 120.200 -0.244 0.000 2.199 218 E HA 0.686 5.227 4.350 0.318 0.000 0.269 218 E C -1.711 174.547 176.600 -0.570 0.000 0.899 218 E CA -0.273 56.013 56.400 -0.190 0.000 0.772 218 E CB 0.910 30.622 29.700 0.020 0.000 1.155 218 E HN 0.566 nan 8.360 nan 0.000 0.408 219 F N 1.218 121.125 119.950 -0.072 0.000 2.613 219 F HA 0.461 5.181 4.527 0.321 0.000 0.314 219 F C 0.204 175.965 175.800 -0.065 0.000 1.075 219 F CA -0.568 57.439 58.000 0.012 0.000 0.945 219 F CB 2.226 41.303 39.000 0.128 0.000 1.310 219 F HN 0.508 nan 8.300 nan 0.000 0.467 220 S N 0.000 115.802 115.700 0.170 0.000 2.498 220 S HA 0.000 4.661 4.470 0.318 0.000 0.327 220 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 220 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517