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 1rdl_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 0.000 176.016 176.600 -0.974 0.000 0.988 115 K CA 0.000 55.824 56.287 -0.772 0.000 0.838 115 K CB 0.000 32.072 32.500 -0.713 0.000 1.064 116 Y N 1.308 121.345 120.300 -0.439 0.000 2.393 116 Y HA 0.592 5.141 4.550 -0.000 0.000 0.341 116 Y C -0.482 175.229 175.900 -0.316 0.000 0.988 116 Y CA -0.833 57.100 58.100 -0.280 0.000 1.078 116 Y CB 0.979 39.418 38.460 -0.034 0.000 1.203 116 Y HN 0.314 nan 8.280 nan 0.000 0.453 117 F N 3.238 123.357 119.950 0.281 0.000 2.482 117 F HA 0.700 5.226 4.527 -0.002 0.000 0.331 117 F C -0.324 175.599 175.800 0.205 0.000 1.115 117 F CA -1.198 56.926 58.000 0.206 0.000 0.955 117 F CB 1.542 40.606 39.000 0.107 0.000 1.136 117 F HN 0.252 nan 8.300 nan 0.000 0.452 118 M N 2.125 121.979 119.600 0.423 0.000 2.457 118 M HA 0.436 4.915 4.480 -0.002 0.000 0.300 118 M C -0.484 175.954 176.300 0.229 0.000 1.141 118 M CA -0.701 54.770 55.300 0.284 0.000 0.901 118 M CB 2.537 35.299 32.600 0.270 0.000 1.687 118 M HN 0.513 nan 8.290 nan 0.000 0.449 119 S N 1.154 116.948 115.700 0.156 0.000 2.549 119 S HA 0.682 5.151 4.470 -0.002 0.000 0.297 119 S C -0.112 174.552 174.600 0.106 0.000 1.115 119 S CA -0.646 57.625 58.200 0.119 0.000 1.059 119 S CB 1.177 64.428 63.200 0.085 0.000 1.046 119 S HN 0.751 nan 8.310 nan 0.000 0.506 120 S N 2.182 117.943 115.700 0.101 0.000 2.645 120 S HA 0.345 4.814 4.470 -0.002 0.000 0.266 120 S C 1.229 175.871 174.600 0.069 0.000 1.258 120 S CA -0.133 58.120 58.200 0.089 0.000 0.990 120 S CB 0.910 64.169 63.200 0.097 0.000 0.967 120 S HN 1.219 nan 8.310 nan 0.000 0.556 121 V N -2.101 117.848 119.914 0.057 0.000 3.431 121 V HA 0.383 4.502 4.120 -0.002 0.000 0.253 121 V C 0.662 176.780 176.094 0.041 0.000 1.184 121 V CA -0.148 62.178 62.300 0.044 0.000 1.104 121 V CB -0.892 30.952 31.823 0.035 0.000 0.799 121 V HN 0.717 nan 8.190 nan 0.000 0.462 122 R N 0.704 121.232 120.500 0.046 0.000 2.720 122 R HA 0.660 4.999 4.340 -0.002 0.000 0.272 122 R C -0.549 175.783 176.300 0.053 0.000 0.991 122 R CA -0.829 55.295 56.100 0.040 0.000 1.010 122 R CB 1.627 31.948 30.300 0.035 0.000 1.141 122 R HN 0.283 nan 8.270 nan 0.000 0.494 123 R N 1.831 122.353 120.500 0.037 0.000 2.500 123 R HA 0.513 4.852 4.340 -0.002 0.000 0.275 123 R C 0.072 176.408 176.300 0.060 0.000 1.051 123 R CA -0.313 55.812 56.100 0.042 0.000 1.088 123 R CB 1.116 31.399 30.300 -0.028 0.000 1.063 123 R HN 0.635 nan 8.270 nan 0.000 0.511 124 M N -0.962 118.710 119.600 0.120 0.000 2.694 124 M HA 0.451 4.930 4.480 -0.002 0.000 0.276 124 M C -3.057 173.409 176.300 0.276 0.000 1.167 124 M CA -2.357 53.026 55.300 0.138 0.000 0.849 124 M CB 2.267 34.938 32.600 0.118 0.000 1.705 124 M HN 0.182 nan 8.290 nan 0.000 0.504 125 P HA 0.204 nan 4.420 nan 0.000 0.274 125 P C 0.546 177.887 177.300 0.068 0.000 1.256 125 P CA -0.568 62.685 63.100 0.255 0.000 0.795 125 P CB 0.614 32.383 31.700 0.115 0.000 1.038 126 L N 1.996 123.056 121.223 -0.271 0.000 2.042 126 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 126 L C 1.679 178.384 176.870 -0.276 0.000 1.076 126 L CA 2.121 56.563 54.840 -0.664 0.000 0.749 126 L CB -1.155 40.443 42.059 -0.768 0.000 0.893 126 L HN 0.337 nan 8.230 nan 0.000 0.432 127 N N -0.994 117.621 118.700 -0.141 0.000 2.104 127 N HA -0.265 4.474 4.740 -0.002 0.000 0.190 127 N C 1.949 177.429 175.510 -0.050 0.000 1.024 127 N CA 1.418 54.420 53.050 -0.080 0.000 0.853 127 N CB -0.239 38.223 38.487 -0.042 0.000 1.008 127 N HN 0.330 nan 8.380 nan 0.000 0.424 128 R N 0.903 121.389 120.500 -0.023 0.000 2.115 128 R HA 0.017 4.356 4.340 -0.002 0.000 0.226 128 R C 2.126 178.432 176.300 0.011 0.000 1.100 128 R CA 1.038 57.142 56.100 0.006 0.000 0.980 128 R CB -0.084 30.235 30.300 0.031 0.000 0.875 128 R HN 0.159 nan 8.270 nan 0.000 0.445 129 A N 1.426 124.245 122.820 -0.003 0.000 1.877 129 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 129 A C 1.944 179.517 177.584 -0.019 0.000 1.186 129 A CA 1.540 53.586 52.037 0.014 0.000 0.620 129 A CB -0.338 18.662 19.000 -0.000 0.000 0.822 129 A HN 0.321 nan 8.150 nan 0.000 0.443 130 K N -0.368 119.991 120.400 -0.068 0.000 2.057 130 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 130 K C 2.308 178.893 176.600 -0.024 0.000 1.049 130 K CA 1.128 57.379 56.287 -0.059 0.000 0.931 130 K CB -0.341 32.112 32.500 -0.078 0.000 0.714 130 K HN 0.445 nan 8.250 nan 0.000 0.440 131 A N 1.483 124.296 122.820 -0.013 0.000 1.933 131 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 131 A C 2.095 179.694 177.584 0.026 0.000 1.175 131 A CA 1.170 53.210 52.037 0.005 0.000 0.628 131 A CB -0.473 18.531 19.000 0.006 0.000 0.814 131 A HN 0.242 nan 8.150 nan 0.000 0.444 132 L N -0.070 121.174 121.223 0.036 0.000 2.005 132 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 132 L C 2.463 179.387 176.870 0.090 0.000 1.072 132 L CA 2.393 57.271 54.840 0.063 0.000 0.744 132 L CB -1.011 41.092 42.059 0.073 0.000 0.895 132 L HN 0.460 nan 8.230 nan 0.000 0.433 133 c N -0.892 117.747 118.600 0.066 0.000 2.425 133 c HA -0.095 4.474 4.570 -0.002 0.000 0.277 133 c C 2.867 176.993 174.090 0.060 0.000 1.280 133 c CA 1.068 57.431 56.329 0.057 0.000 1.744 133 c CB -1.324 41.148 42.510 -0.063 0.000 1.989 133 c HN 0.635 nan 8.230 nan 0.000 0.491 134 S N 0.497 116.215 115.700 0.030 0.000 2.402 134 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 134 S C 1.812 176.453 174.600 0.068 0.000 1.021 134 S CA 1.450 59.670 58.200 0.034 0.000 0.974 134 S CB -0.352 62.855 63.200 0.011 0.000 0.800 134 S HN 0.680 nan 8.310 nan 0.000 0.484 135 E N 1.610 121.856 120.200 0.076 0.000 2.118 135 E HA -0.066 4.283 4.350 -0.002 0.000 0.195 135 E C 1.128 177.786 176.600 0.097 0.000 0.992 135 E CA 1.087 57.531 56.400 0.073 0.000 0.804 135 E CB -0.212 29.526 29.700 0.064 0.000 0.741 135 E HN 0.469 nan 8.360 nan 0.000 0.458 136 L N 0.378 121.700 121.223 0.166 0.000 2.791 136 L HA 0.223 4.562 4.340 -0.002 0.000 0.239 136 L C -0.050 177.000 176.870 0.300 0.000 1.203 136 L CA 0.039 54.993 54.840 0.191 0.000 1.002 136 L CB -0.212 41.946 42.059 0.164 0.000 1.295 136 L HN 0.108 nan 8.230 nan 0.000 0.504 137 Q N -0.387 119.541 119.800 0.214 0.000 2.487 137 Q HA -0.172 4.167 4.340 -0.002 0.000 0.279 137 Q C 0.444 176.562 176.000 0.197 0.000 1.228 137 Q CA 0.508 56.414 55.803 0.171 0.000 0.873 137 Q CB -1.803 27.015 28.738 0.133 0.000 1.260 137 Q HN 0.663 nan 8.270 nan 0.000 0.471 138 G N -0.996 107.865 108.800 0.101 0.000 3.175 138 G HA2 0.786 4.745 3.960 -0.002 0.000 0.255 138 G HA3 0.786 4.745 3.960 -0.002 0.000 0.255 138 G C -0.925 173.801 174.900 -0.290 0.000 1.352 138 G CA 0.315 45.188 45.100 -0.378 0.000 1.037 138 G HN 0.036 nan 8.290 nan 0.000 0.556 139 T N -1.860 112.465 114.554 -0.381 0.000 2.841 139 T HA 0.466 4.815 4.350 -0.002 0.000 0.296 139 T C -0.808 173.781 174.700 -0.185 0.000 1.166 139 T CA -0.356 61.625 62.100 -0.199 0.000 1.007 139 T CB 1.498 70.289 68.868 -0.128 0.000 1.253 139 T HN 0.481 nan 8.240 nan 0.000 0.511 140 V N 2.923 122.773 119.914 -0.107 0.000 2.529 140 V HA 0.456 4.575 4.120 -0.002 0.000 0.292 140 V C 1.188 177.251 176.094 -0.052 0.000 1.028 140 V CA -0.306 61.953 62.300 -0.068 0.000 1.074 140 V CB 0.307 32.090 31.823 -0.067 0.000 0.958 140 V HN 1.089 nan 8.190 nan 0.000 0.481 141 A N 4.588 127.401 122.820 -0.011 0.000 2.584 141 A HA 0.332 4.651 4.320 -0.002 0.000 0.239 141 A C 0.628 178.181 177.584 -0.053 0.000 1.043 141 A CA 0.397 52.455 52.037 0.036 0.000 0.756 141 A CB -0.267 18.737 19.000 0.006 0.000 0.963 141 A HN 0.865 nan 8.150 nan 0.000 0.511 142 T N 6.171 120.727 114.554 0.003 0.000 2.934 142 T HA 0.483 4.832 4.350 -0.002 0.000 0.328 142 T C -2.781 171.936 174.700 0.029 0.000 1.068 142 T CA -0.805 61.272 62.100 -0.038 0.000 1.018 142 T CB 1.333 70.195 68.868 -0.009 0.000 1.009 142 T HN 0.583 nan 8.240 nan 0.000 0.471 143 P HA 0.249 nan 4.420 nan 0.000 0.271 143 P C 0.282 177.694 177.300 0.186 0.000 1.226 143 P CA -0.485 62.671 63.100 0.094 0.000 0.765 143 P CB 1.132 32.940 31.700 0.180 0.000 0.835 144 R N 2.245 122.779 120.500 0.057 0.000 2.312 144 R HA 0.155 4.494 4.340 -0.002 0.000 0.205 144 R C 0.458 176.659 176.300 -0.164 0.000 0.904 144 R CA 0.277 56.403 56.100 0.044 0.000 1.052 144 R CB -0.490 29.829 30.300 0.032 0.000 1.014 144 R HN 0.679 nan 8.270 nan 0.000 0.503 145 N N -2.813 115.568 118.700 -0.532 0.000 3.179 145 N HA 0.229 4.968 4.740 -0.002 0.000 0.250 145 N C 0.070 174.892 175.510 -1.146 0.000 1.507 145 N CA -0.112 52.357 53.050 -0.970 0.000 0.883 145 N CB 0.160 38.416 38.487 -0.385 0.000 1.435 145 N HN -0.213 nan 8.380 nan 0.000 0.532 146 A N -0.495 121.814 122.820 -0.852 0.000 2.019 146 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 146 A C 1.444 178.918 177.584 -0.183 0.000 1.164 146 A CA 1.671 53.496 52.037 -0.355 0.000 0.644 146 A CB -0.859 18.071 19.000 -0.117 0.000 0.805 146 A HN 0.731 nan 8.150 nan 0.000 0.449 147 E N 0.205 120.303 120.200 -0.170 0.000 2.046 147 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 147 E C 1.931 178.501 176.600 -0.051 0.000 0.982 147 E CA 1.423 57.776 56.400 -0.078 0.000 0.800 147 E CB -0.256 29.411 29.700 -0.054 0.000 0.756 147 E HN 0.743 nan 8.360 nan 0.000 0.449 148 E N 0.253 120.411 120.200 -0.069 0.000 2.106 148 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 148 E C 1.844 178.362 176.600 -0.137 0.000 0.984 148 E CA 0.856 57.247 56.400 -0.016 0.000 0.806 148 E CB -0.137 29.593 29.700 0.050 0.000 0.750 148 E HN 0.153 nan 8.360 nan 0.000 0.458 149 N N 0.910 119.551 118.700 -0.097 0.000 2.069 149 N HA -0.212 4.527 4.740 -0.002 0.000 0.191 149 N C 1.842 177.327 175.510 -0.041 0.000 1.031 149 N CA 1.270 54.319 53.050 -0.000 0.000 0.852 149 N CB 0.052 38.643 38.487 0.173 0.000 1.018 149 N HN -0.102 nan 8.380 nan 0.000 0.423 150 R N 0.546 121.025 120.500 -0.036 0.000 2.081 150 R HA 0.096 4.435 4.340 -0.002 0.000 0.235 150 R C 1.895 178.171 176.300 -0.040 0.000 1.131 150 R CA 1.650 57.736 56.100 -0.024 0.000 0.960 150 R CB -1.020 29.274 30.300 -0.010 0.000 0.856 150 R HN 0.292 nan 8.270 nan 0.000 0.436 151 A N 0.345 123.136 122.820 -0.048 0.000 1.902 151 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 151 A C 2.311 179.819 177.584 -0.126 0.000 1.181 151 A CA 1.718 53.749 52.037 -0.010 0.000 0.623 151 A CB -0.582 18.503 19.000 0.141 0.000 0.818 151 A HN 0.378 nan 8.150 nan 0.000 0.443 152 I N -0.924 119.424 120.570 -0.370 0.000 2.252 152 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 152 I C 2.783 178.797 176.117 -0.171 0.000 1.102 152 I CA 1.582 62.625 61.300 -0.429 0.000 1.385 152 I CB -0.364 37.288 38.000 -0.580 0.000 1.064 152 I HN 0.508 nan 8.210 nan 0.000 0.414 153 Q N 1.138 120.870 119.800 -0.113 0.000 2.061 153 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 153 Q C 1.931 177.915 176.000 -0.026 0.000 0.984 153 Q CA 1.877 57.650 55.803 -0.050 0.000 0.846 153 Q CB 0.013 28.740 28.738 -0.019 0.000 0.902 153 Q HN 0.475 nan 8.270 nan 0.000 0.421 154 N N -0.054 118.636 118.700 -0.017 0.000 2.166 154 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 154 N C 1.564 177.088 175.510 0.023 0.000 1.019 154 N CA 1.010 54.066 53.050 0.009 0.000 0.856 154 N CB -0.347 38.153 38.487 0.022 0.000 0.993 154 N HN 0.126 nan 8.380 nan 0.000 0.426 155 V N 0.455 120.385 119.914 0.027 0.000 2.871 155 V HA 0.187 4.306 4.120 -0.002 0.000 0.256 155 V C 0.551 176.669 176.094 0.040 0.000 1.082 155 V CA 0.486 62.820 62.300 0.055 0.000 1.105 155 V CB -0.586 31.301 31.823 0.107 0.000 0.713 155 V HN 0.247 nan 8.190 nan 0.000 0.473 156 A N -0.058 122.770 122.820 0.014 0.000 2.320 156 A HA 0.389 4.708 4.320 -0.002 0.000 0.287 156 A C 0.821 178.413 177.584 0.014 0.000 1.181 156 A CA -0.325 51.719 52.037 0.012 0.000 0.831 156 A CB 0.326 19.318 19.000 -0.013 0.000 1.102 156 A HN 0.450 nan 8.150 nan 0.000 0.513 157 K N 0.926 121.340 120.400 0.022 0.000 2.404 157 K HA 0.119 4.438 4.320 -0.002 0.000 0.194 157 K C -0.490 176.121 176.600 0.019 0.000 1.023 157 K CA 0.253 56.552 56.287 0.021 0.000 1.094 157 K CB 0.226 32.740 32.500 0.024 0.000 0.841 157 K HN 0.798 nan 8.250 nan 0.000 0.523 158 D N -1.186 119.225 120.400 0.019 0.000 2.692 158 D HA 0.068 4.707 4.640 -0.002 0.000 0.290 158 D C -1.052 175.258 176.300 0.016 0.000 1.281 158 D CA -0.636 53.379 54.000 0.024 0.000 0.804 158 D CB 1.592 42.413 40.800 0.035 0.000 1.331 158 D HN -0.324 nan 8.370 nan 0.000 0.432 159 V N 0.699 120.628 119.914 0.026 0.000 2.584 159 V HA 0.425 4.544 4.120 -0.002 0.000 0.303 159 V C 0.575 176.640 176.094 -0.048 0.000 1.035 159 V CA 0.752 63.037 62.300 -0.026 0.000 1.172 159 V CB -0.088 31.744 31.823 0.015 0.000 0.896 159 V HN 0.620 nan 8.190 nan 0.000 0.486 160 A N 5.305 128.033 122.820 -0.153 0.000 2.475 160 A HA 0.818 5.137 4.320 -0.002 0.000 0.301 160 A C -0.843 176.618 177.584 -0.205 0.000 1.059 160 A CA -0.651 51.313 52.037 -0.121 0.000 0.710 160 A CB 0.923 19.903 19.000 -0.033 0.000 1.288 160 A HN 0.503 nan 8.150 nan 0.000 0.408 161 F N 0.778 120.669 119.950 -0.099 0.000 2.506 161 F HA 0.400 4.926 4.527 -0.002 0.000 0.351 161 F C 0.566 176.252 175.800 -0.189 0.000 1.136 161 F CA 0.516 58.427 58.000 -0.148 0.000 1.298 161 F CB 0.516 39.491 39.000 -0.041 0.000 1.145 161 F HN 0.354 nan 8.300 nan 0.000 0.593 162 L N 1.263 122.483 121.223 -0.006 0.000 2.322 162 L HA 0.516 4.855 4.340 -0.002 0.000 0.269 162 L C 0.802 177.599 176.870 -0.123 0.000 1.012 162 L CA -1.002 53.726 54.840 -0.186 0.000 0.815 162 L CB 1.642 43.405 42.059 -0.493 0.000 1.295 162 L HN 0.695 nan 8.230 nan 0.000 0.438 163 G N 2.590 111.313 108.800 -0.130 0.000 3.458 163 G HA2 0.479 4.438 3.960 -0.002 0.000 0.256 163 G HA3 0.479 4.438 3.960 -0.002 0.000 0.256 163 G C -0.269 174.586 174.900 -0.075 0.000 0.938 163 G CA 0.073 45.117 45.100 -0.092 0.000 1.890 163 G HN 0.322 nan 8.290 nan 0.000 0.639 164 I N 0.849 121.380 120.570 -0.065 0.000 2.656 164 I HA 0.514 4.683 4.170 -0.002 0.000 0.292 164 I C -0.246 175.958 176.117 0.145 0.000 1.144 164 I CA -0.729 60.588 61.300 0.028 0.000 1.038 164 I CB 2.855 40.817 38.000 -0.063 0.000 1.244 164 I HN 0.242 nan 8.210 nan 0.000 0.420 165 T N -0.045 114.622 114.554 0.189 0.000 2.868 165 T HA 0.391 4.740 4.350 -0.002 0.000 0.306 165 T C -1.049 173.632 174.700 -0.031 0.000 1.224 165 T CA -0.735 61.458 62.100 0.154 0.000 1.012 165 T CB 2.103 70.993 68.868 0.035 0.000 1.221 165 T HN 0.646 nan 8.240 nan 0.000 0.499 166 D N 0.432 120.666 120.400 -0.277 0.000 2.772 166 D HA 0.155 4.793 4.640 -0.002 0.000 0.272 166 D C 1.062 177.213 176.300 -0.248 0.000 1.314 166 D CA -0.364 53.319 54.000 -0.529 0.000 0.835 166 D CB 0.866 40.942 40.800 -1.207 0.000 1.080 166 D HN 0.443 nan 8.370 nan 0.000 0.482 167 Q N 1.262 120.985 119.800 -0.127 0.000 2.079 167 Q HA -0.042 4.297 4.340 -0.002 0.000 0.200 167 Q C 1.932 177.889 176.000 -0.073 0.000 0.974 167 Q CA 1.641 57.399 55.803 -0.076 0.000 0.840 167 Q CB 0.046 28.758 28.738 -0.043 0.000 0.898 167 Q HN 0.257 nan 8.270 nan 0.000 0.430 168 R N -1.020 119.436 120.500 -0.073 0.000 2.073 168 R HA 0.021 4.360 4.340 -0.002 0.000 0.234 168 R C 0.125 176.387 176.300 -0.063 0.000 1.134 168 R CA 1.511 57.577 56.100 -0.056 0.000 0.952 168 R CB 0.093 30.367 30.300 -0.044 0.000 0.850 168 R HN 0.108 nan 8.270 nan 0.000 0.433 169 T N 0.400 114.900 114.554 -0.091 0.000 2.937 169 T HA 0.108 4.457 4.350 -0.002 0.000 0.297 169 T C -1.200 173.415 174.700 -0.142 0.000 0.991 169 T CA -0.796 61.250 62.100 -0.089 0.000 0.990 169 T CB 2.309 71.138 68.868 -0.065 0.000 0.991 169 T HN -0.016 nan 8.240 nan 0.000 0.440 170 E N 2.900 123.028 120.200 -0.120 0.000 2.465 170 E HA 0.019 4.368 4.350 -0.002 0.000 0.260 170 E C 1.001 177.510 176.600 -0.151 0.000 0.980 170 E CA 0.844 57.158 56.400 -0.144 0.000 0.927 170 E CB -0.049 29.603 29.700 -0.081 0.000 0.934 170 E HN 0.746 nan 8.360 nan 0.000 0.459 171 N N 1.938 120.500 118.700 -0.229 0.000 2.909 171 N HA -0.185 4.554 4.740 -0.002 0.000 0.242 171 N C -1.164 174.302 175.510 -0.074 0.000 0.975 171 N CA 0.616 53.605 53.050 -0.101 0.000 0.921 171 N CB -0.473 38.016 38.487 0.003 0.000 1.112 171 N HN 0.220 nan 8.380 nan 0.000 0.581 172 V N 2.635 122.412 119.914 -0.228 0.000 2.275 172 V HA 0.388 4.507 4.120 -0.002 0.000 0.272 172 V C -0.186 175.800 176.094 -0.180 0.000 1.028 172 V CA -0.320 61.929 62.300 -0.084 0.000 0.810 172 V CB 0.111 31.900 31.823 -0.056 0.000 1.043 172 V HN 0.102 nan 8.190 nan 0.000 0.453 173 F N 4.009 124.044 119.950 0.142 0.000 2.420 173 F HA 0.498 5.024 4.527 -0.002 0.000 0.352 173 F C 0.856 176.731 175.800 0.125 0.000 1.108 173 F CA -0.235 57.869 58.000 0.173 0.000 1.162 173 F CB 0.906 40.099 39.000 0.321 0.000 1.118 173 F HN 0.589 nan 8.300 nan 0.000 0.510 174 E N 0.976 121.294 120.200 0.198 0.000 2.393 174 E HA 0.426 4.775 4.350 -0.002 0.000 0.273 174 E C -1.586 175.074 176.600 0.099 0.000 0.918 174 E CA -1.253 55.224 56.400 0.128 0.000 0.773 174 E CB 1.700 31.437 29.700 0.063 0.000 1.275 174 E HN 0.447 nan 8.360 nan 0.000 0.451 175 D N 0.920 121.361 120.400 0.070 0.000 2.393 175 D HA -0.014 4.625 4.640 -0.002 0.000 0.246 175 D C 1.084 177.391 176.300 0.013 0.000 1.275 175 D CA -0.460 53.560 54.000 0.034 0.000 0.979 175 D CB 0.543 41.359 40.800 0.027 0.000 1.101 175 D HN 0.545 nan 8.370 nan 0.000 0.505 176 L N -0.961 120.257 121.223 -0.009 0.000 2.549 176 L HA -0.039 4.300 4.340 -0.002 0.000 0.229 176 L C 1.674 178.535 176.870 -0.015 0.000 1.158 176 L CA 1.293 56.121 54.840 -0.020 0.000 0.842 176 L CB -0.943 41.093 42.059 -0.039 0.000 0.952 176 L HN 0.625 nan 8.230 nan 0.000 0.452 177 T N -4.445 110.105 114.554 -0.006 0.000 3.134 177 T HA 0.360 4.709 4.350 -0.002 0.000 0.260 177 T C 1.358 176.060 174.700 0.003 0.000 1.027 177 T CA 0.297 62.395 62.100 -0.004 0.000 0.913 177 T CB 0.760 69.626 68.868 -0.003 0.000 1.046 177 T HN 0.395 nan 8.240 nan 0.000 0.553 178 G N 1.853 110.657 108.800 0.007 0.000 2.179 178 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 178 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 178 G C -0.086 174.827 174.900 0.021 0.000 0.977 178 G CA -0.310 44.797 45.100 0.010 0.000 0.641 178 G HN 0.602 nan 8.290 nan 0.000 0.533 179 N N 0.621 119.338 118.700 0.028 0.000 2.458 179 N HA 0.282 5.021 4.740 -0.002 0.000 0.270 179 N C 0.531 176.077 175.510 0.060 0.000 1.102 179 N CA -0.358 52.715 53.050 0.039 0.000 0.967 179 N CB 1.064 39.573 38.487 0.036 0.000 1.078 179 N HN 0.450 nan 8.380 nan 0.000 0.471 180 R N 1.290 121.829 120.500 0.066 0.000 2.570 180 R HA 0.063 4.402 4.340 -0.002 0.000 0.277 180 R C 0.093 176.462 176.300 0.116 0.000 1.039 180 R CA -0.374 55.783 56.100 0.095 0.000 1.065 180 R CB 0.438 30.790 30.300 0.087 0.000 0.964 180 R HN 0.398 nan 8.270 nan 0.000 0.428 181 V N 2.475 122.486 119.914 0.161 0.000 2.649 181 V HA 0.298 4.417 4.120 -0.002 0.000 0.292 181 V C 0.686 176.877 176.094 0.161 0.000 1.055 181 V CA -0.343 62.061 62.300 0.173 0.000 1.023 181 V CB 1.701 33.659 31.823 0.225 0.000 0.992 181 V HN 0.885 nan 8.190 nan 0.000 0.480 182 R N 2.248 122.836 120.500 0.147 0.000 2.056 182 R HA 0.223 4.562 4.340 -0.002 0.000 0.215 182 R C 0.258 176.624 176.300 0.109 0.000 1.205 182 R CA 0.234 56.406 56.100 0.120 0.000 1.020 182 R CB -0.087 30.277 30.300 0.106 0.000 0.911 182 R HN 0.793 nan 8.270 nan 0.000 0.451 183 Y N 3.031 123.341 120.300 0.017 0.000 2.526 183 Y HA 0.064 4.613 4.550 -0.002 0.000 0.330 183 Y C -0.327 175.484 175.900 -0.149 0.000 1.156 183 Y CA -0.013 58.053 58.100 -0.056 0.000 1.419 183 Y CB 0.618 39.059 38.460 -0.031 0.000 1.250 183 Y HN 0.097 nan 8.280 nan 0.000 0.540 184 T N 2.432 116.293 114.554 -1.154 0.000 2.903 184 T HA 0.357 4.706 4.350 -0.002 0.000 0.299 184 T C -0.871 172.581 174.700 -2.080 0.000 1.093 184 T CA -1.105 59.998 62.100 -1.663 0.000 1.002 184 T CB 1.671 69.980 68.868 -0.932 0.000 1.127 184 T HN 0.605 nan 8.240 nan 0.000 0.488 185 N N 0.519 117.587 118.700 -2.720 0.000 2.646 185 N HA 0.259 4.998 4.740 -0.002 0.000 0.296 185 N C -1.501 173.274 175.510 -1.225 0.000 1.886 185 N CA -0.731 51.306 53.050 -1.688 0.000 0.855 185 N CB 0.151 37.827 38.487 -1.352 0.000 1.336 185 N HN 0.730 nan 8.380 nan 0.000 0.496 186 W N 0.896 121.764 121.300 -0.720 0.000 2.223 186 W HA 0.148 4.807 4.660 -0.002 0.000 0.334 186 W C 1.208 177.599 176.519 -0.214 0.000 1.334 186 W CA -0.507 56.642 57.345 -0.326 0.000 1.246 186 W CB 0.286 29.597 29.460 -0.249 0.000 1.184 186 W HN 0.227 nan 8.180 nan 0.000 0.563 187 N N 2.476 121.287 118.700 0.184 0.000 2.508 187 N HA -0.040 4.699 4.740 -0.002 0.000 0.264 187 N C -0.019 175.530 175.510 0.065 0.000 1.216 187 N CA 0.009 53.110 53.050 0.085 0.000 0.943 187 N CB 0.547 39.091 38.487 0.095 0.000 1.113 187 N HN 0.266 nan 8.380 nan 0.000 0.447 188 E N 1.257 121.470 120.200 0.023 0.000 2.558 188 E HA 0.098 4.447 4.350 -0.002 0.000 0.255 188 E C 0.939 177.537 176.600 -0.003 0.000 0.968 188 E CA 1.260 57.662 56.400 0.003 0.000 0.939 188 E CB -0.007 29.691 29.700 -0.004 0.000 0.921 188 E HN 0.836 nan 8.360 nan 0.000 0.477 189 G N 3.395 112.180 108.800 -0.026 0.000 2.213 189 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.236 189 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.236 189 G C 0.109 174.964 174.900 -0.076 0.000 0.991 189 G CA 0.014 45.089 45.100 -0.041 0.000 0.629 189 G HN 0.450 nan 8.290 nan 0.000 0.517 190 E N 1.272 121.421 120.200 -0.085 0.000 2.212 190 E HA 0.533 4.882 4.350 -0.002 0.000 0.270 190 E C -2.535 173.732 176.600 -0.555 0.000 0.956 190 E CA -1.921 54.361 56.400 -0.196 0.000 0.825 190 E CB 2.023 31.734 29.700 0.019 0.000 1.167 190 E HN 0.257 nan 8.360 nan 0.000 0.400 191 P HA 0.160 nan 4.420 nan 0.000 0.285 191 P C -0.106 177.001 177.300 -0.322 0.000 1.259 191 P CA -0.308 62.333 63.100 -0.765 0.000 0.794 191 P CB 0.718 31.716 31.700 -1.171 0.000 0.940 192 N N 1.819 120.423 118.700 -0.159 0.000 2.197 192 N HA -0.055 4.684 4.740 -0.002 0.000 0.201 192 N C 0.435 175.927 175.510 -0.030 0.000 1.148 192 N CA -0.296 52.705 53.050 -0.082 0.000 0.883 192 N CB -0.993 37.461 38.487 -0.056 0.000 1.012 192 N HN 0.264 nan 8.380 nan 0.000 0.507 193 N N 0.049 118.749 118.700 -0.001 0.000 2.716 193 N HA -0.183 4.556 4.740 -0.002 0.000 0.250 193 N C -0.269 175.255 175.510 0.023 0.000 1.033 193 N CA 0.757 53.825 53.050 0.029 0.000 0.727 193 N CB -1.413 37.086 38.487 0.020 0.000 0.950 193 N HN 0.406 nan 8.380 nan 0.000 0.541 194 V N -3.137 116.792 119.914 0.025 0.000 3.546 194 V HA 0.833 4.952 4.120 -0.002 0.000 0.296 194 V C 1.948 178.061 176.094 0.032 0.000 1.082 194 V CA 0.018 62.331 62.300 0.023 0.000 1.086 194 V CB 0.707 32.543 31.823 0.021 0.000 1.174 194 V HN 0.729 nan 8.190 nan 0.000 0.464 195 G N 1.422 110.238 108.800 0.027 0.000 2.556 195 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.283 195 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.283 195 G C 0.760 175.676 174.900 0.025 0.000 1.177 195 G CA 1.203 46.320 45.100 0.029 0.000 0.978 195 G HN 2.358 nan 8.290 nan 0.000 0.554 196 S N 0.620 116.338 115.700 0.029 0.000 2.597 196 S HA 0.559 5.028 4.470 -0.002 0.000 0.224 196 S C 1.050 175.667 174.600 0.027 0.000 0.955 196 S CA 0.933 59.147 58.200 0.024 0.000 0.933 196 S CB 0.228 63.442 63.200 0.023 0.000 0.788 196 S HN 2.696 nan 8.310 nan 0.000 0.488 197 G N 0.641 109.462 108.800 0.035 0.000 2.535 197 G HA2 0.185 4.144 3.960 -0.002 0.000 0.662 197 G HA3 0.185 4.144 3.960 -0.002 0.000 0.662 197 G C -1.601 173.338 174.900 0.066 0.000 1.417 197 G CA -1.094 44.031 45.100 0.040 0.000 0.866 197 G HN 0.234 nan 8.290 nan 0.000 0.647 198 E N 1.098 121.346 120.200 0.080 0.000 2.316 198 E HA 0.343 4.692 4.350 -0.002 0.000 0.254 198 E C -0.257 176.434 176.600 0.152 0.000 0.902 198 E CA -0.948 55.526 56.400 0.124 0.000 0.801 198 E CB 1.264 31.040 29.700 0.127 0.000 1.270 198 E HN 0.361 nan 8.360 nan 0.000 0.414 199 N N 0.859 119.647 118.700 0.147 0.000 2.184 199 N HA 0.114 4.853 4.740 -0.002 0.000 0.206 199 N C -0.254 175.380 175.510 0.205 0.000 1.151 199 N CA 0.048 53.177 53.050 0.131 0.000 0.878 199 N CB 0.559 39.067 38.487 0.036 0.000 1.014 199 N HN 0.271 nan 8.380 nan 0.000 0.512 200 c N 0.280 119.029 118.600 0.250 0.000 2.423 200 c HA 0.712 5.281 4.570 -0.002 0.000 0.378 200 c C 0.268 174.544 174.090 0.311 0.000 1.244 200 c CA -0.543 55.947 56.329 0.268 0.000 1.978 200 c CB 2.082 44.764 42.510 0.287 0.000 2.252 200 c HN -0.048 nan 8.230 nan 0.000 0.526 201 V N 1.699 121.755 119.914 0.236 0.000 2.709 201 V HA 0.690 4.809 4.120 -0.002 0.000 0.308 201 V C -0.459 175.582 176.094 -0.088 0.000 1.062 201 V CA -0.388 61.953 62.300 0.068 0.000 0.901 201 V CB 1.681 33.439 31.823 -0.108 0.000 1.003 201 V HN 0.805 nan 8.190 nan 0.000 0.425 202 V N 2.434 122.191 119.914 -0.262 0.000 2.914 202 V HA 0.798 4.917 4.120 -0.002 0.000 0.314 202 V C -0.929 174.953 176.094 -0.352 0.000 1.084 202 V CA -1.076 60.961 62.300 -0.438 0.000 0.963 202 V CB 1.993 33.303 31.823 -0.854 0.000 1.025 202 V HN 0.714 nan 8.190 nan 0.000 0.432 203 L N 3.699 124.730 121.223 -0.321 0.000 2.265 203 L HA 0.596 4.934 4.340 -0.002 0.000 0.289 203 L C -0.242 176.563 176.870 -0.108 0.000 1.033 203 L CA -0.030 54.702 54.840 -0.180 0.000 0.814 203 L CB 0.619 42.568 42.059 -0.183 0.000 1.203 203 L HN 0.750 nan 8.230 nan 0.000 0.423 204 L N 3.082 124.288 121.223 -0.029 0.000 2.476 204 L HA 0.238 4.577 4.340 -0.002 0.000 0.255 204 L C 1.615 178.483 176.870 -0.004 0.000 1.218 204 L CA 0.100 54.928 54.840 -0.020 0.000 0.819 204 L CB 0.520 42.586 42.059 0.013 0.000 1.119 204 L HN 0.790 nan 8.230 nan 0.000 0.485 205 T N -3.006 111.548 114.554 0.000 0.000 3.098 205 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 205 T C 0.989 175.694 174.700 0.009 0.000 1.145 205 T CA 0.845 62.948 62.100 0.005 0.000 1.092 205 T CB -0.567 68.306 68.868 0.009 0.000 0.908 205 T HN 0.725 nan 8.240 nan 0.000 0.526 206 N N 0.637 119.345 118.700 0.014 0.000 2.230 206 N HA 0.290 5.029 4.740 -0.002 0.000 0.202 206 N C 1.474 176.995 175.510 0.018 0.000 1.119 206 N CA 0.330 53.388 53.050 0.013 0.000 0.851 206 N CB -0.102 38.392 38.487 0.011 0.000 0.990 206 N HN 0.514 nan 8.380 nan 0.000 0.497 207 G N -0.275 108.544 108.800 0.033 0.000 2.217 207 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.246 207 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.246 207 G C -0.046 174.913 174.900 0.098 0.000 0.990 207 G CA 0.275 45.411 45.100 0.059 0.000 0.627 207 G HN 0.370 nan 8.290 nan 0.000 0.522 208 K N -0.285 120.153 120.400 0.063 0.000 2.102 208 K HA 0.534 4.853 4.320 -0.002 0.000 0.244 208 K C 0.027 176.767 176.600 0.233 0.000 1.021 208 K CA -0.540 55.769 56.287 0.036 0.000 0.913 208 K CB 0.501 33.005 32.500 0.007 0.000 1.062 208 K HN 0.231 nan 8.250 nan 0.000 0.485 209 W N 0.336 121.550 121.300 -0.142 0.000 2.578 209 W HA 0.374 5.033 4.660 -0.001 0.000 0.346 209 W C 0.262 176.829 176.519 0.080 0.000 1.075 209 W CA -0.839 56.406 57.345 -0.166 0.000 1.233 209 W CB 0.165 29.295 29.460 -0.551 0.000 1.358 209 W HN 0.491 nan 8.180 nan 0.000 0.574 210 N N 1.583 120.454 118.700 0.286 0.000 2.260 210 N HA 0.194 4.933 4.740 -0.002 0.000 0.293 210 N C -1.510 174.153 175.510 0.255 0.000 1.058 210 N CA -0.496 52.710 53.050 0.261 0.000 0.824 210 N CB 1.425 39.962 38.487 0.083 0.000 1.551 210 N HN 0.355 nan 8.380 nan 0.000 0.475 211 D N 1.390 121.953 120.400 0.272 0.000 2.256 211 D HA 0.421 5.060 4.640 -0.002 0.000 0.250 211 D C 0.128 176.519 176.300 0.152 0.000 1.093 211 D CA -0.389 53.759 54.000 0.247 0.000 0.882 211 D CB 1.223 42.164 40.800 0.234 0.000 1.185 211 D HN 0.280 nan 8.370 nan 0.000 0.437 212 V N -2.293 117.720 119.914 0.165 0.000 3.160 212 V HA 0.673 4.792 4.120 -0.002 0.000 0.310 212 V C -3.049 173.187 176.094 0.238 0.000 1.181 212 V CA -2.732 59.671 62.300 0.172 0.000 1.047 212 V CB 1.659 33.553 31.823 0.119 0.000 1.068 212 V HN 0.282 nan 8.190 nan 0.000 0.441 213 P HA 0.308 nan 4.420 nan 0.000 0.271 213 P C 0.526 178.008 177.300 0.303 0.000 1.220 213 P CA -0.015 63.215 63.100 0.216 0.000 0.768 213 P CB 0.708 32.510 31.700 0.169 0.000 0.848 214 c N 1.455 120.192 118.600 0.229 0.000 2.419 214 c HA -0.109 4.460 4.570 -0.002 0.000 0.283 214 c C 2.391 176.606 174.090 0.209 0.000 1.373 214 c CA 1.688 58.140 56.329 0.205 0.000 1.781 214 c CB -1.703 40.842 42.510 0.059 0.000 1.886 214 c HN 0.624 nan 8.230 nan 0.000 0.520 215 S N -0.265 115.540 115.700 0.174 0.000 2.522 215 S HA -0.013 4.456 4.470 -0.002 0.000 0.227 215 S C 0.069 174.761 174.600 0.154 0.000 0.986 215 S CA 0.448 58.727 58.200 0.131 0.000 0.929 215 S CB -0.286 62.962 63.200 0.081 0.000 0.769 215 S HN 0.533 nan 8.310 nan 0.000 0.529 216 D N 2.241 122.777 120.400 0.225 0.000 2.344 216 D HA 0.435 5.074 4.640 -0.002 0.000 0.244 216 D C -0.448 175.896 176.300 0.073 0.000 1.134 216 D CA 0.179 54.238 54.000 0.098 0.000 0.930 216 D CB 1.161 42.025 40.800 0.106 0.000 1.175 216 D HN 0.110 nan 8.370 nan 0.000 0.437 217 S N 0.587 116.111 115.700 -0.294 0.000 2.442 217 S HA 0.634 5.103 4.470 -0.002 0.000 0.297 217 S C -0.727 173.439 174.600 -0.724 0.000 1.131 217 S CA -0.520 57.527 58.200 -0.255 0.000 1.092 217 S CB 0.318 63.432 63.200 -0.142 0.000 0.998 217 S HN 0.235 nan 8.310 nan 0.000 0.478 218 F N 0.545 120.424 119.950 -0.118 0.000 2.715 218 F HA 0.501 5.027 4.527 -0.002 0.000 0.318 218 F C 0.020 175.778 175.800 -0.070 0.000 1.141 218 F CA -1.162 56.691 58.000 -0.245 0.000 0.950 218 F CB 0.771 39.364 39.000 -0.678 0.000 1.374 218 F HN 0.272 nan 8.300 nan 0.000 0.477 219 L N 1.188 122.501 121.223 0.151 0.000 2.468 219 L HA 0.508 4.847 4.340 -0.002 0.000 0.253 219 L C -0.410 176.567 176.870 0.178 0.000 1.237 219 L CA -0.565 54.352 54.840 0.128 0.000 0.823 219 L CB 0.754 42.862 42.059 0.081 0.000 1.124 219 L HN 0.395 nan 8.230 nan 0.000 0.504 220 V N 0.983 120.995 119.914 0.164 0.000 2.760 220 V HA 0.475 4.594 4.120 -0.002 0.000 0.309 220 V C -0.821 175.344 176.094 0.118 0.000 1.077 220 V CA -0.503 61.904 62.300 0.178 0.000 0.910 220 V CB 2.357 34.296 31.823 0.193 0.000 1.008 220 V HN 0.342 nan 8.190 nan 0.000 0.424 221 V N 5.984 125.951 119.914 0.089 0.000 2.384 221 V HA 0.459 4.578 4.120 -0.002 0.000 0.287 221 V C 0.079 176.231 176.094 0.097 0.000 1.020 221 V CA -0.471 61.882 62.300 0.090 0.000 0.850 221 V CB 1.314 33.148 31.823 0.019 0.000 0.987 221 V HN 1.020 nan 8.190 nan 0.000 0.436 222 c N 3.977 122.664 118.600 0.144 0.000 2.364 222 c HA 0.625 5.194 4.570 -0.002 0.000 0.356 222 c C 0.316 174.423 174.090 0.028 0.000 1.201 222 c CA -0.554 55.787 56.329 0.020 0.000 2.227 222 c CB 0.860 43.402 42.510 0.055 0.000 2.387 222 c HN 0.957 nan 8.230 nan 0.000 0.546 223 E N 0.852 120.872 120.200 -0.299 0.000 2.222 223 E HA 0.685 5.034 4.350 -0.002 0.000 0.267 223 E C -1.774 174.405 176.600 -0.701 0.000 0.884 223 E CA -0.290 55.971 56.400 -0.232 0.000 0.764 223 E CB 0.969 30.679 29.700 0.016 0.000 1.169 223 E HN 0.565 nan 8.360 nan 0.000 0.413 224 F N 1.155 121.071 119.950 -0.056 0.000 2.603 224 F HA 0.430 4.957 4.527 -0.000 0.000 0.317 224 F C 0.297 176.048 175.800 -0.081 0.000 1.066 224 F CA -0.631 57.374 58.000 0.008 0.000 0.941 224 F CB 2.167 41.242 39.000 0.124 0.000 1.291 224 F HN 0.493 nan 8.300 nan 0.000 0.472 225 S N 0.000 115.782 115.700 0.137 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 225 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 225 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517